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 1bgy_1_M DATA FIRST_RESID 1 DATA SEQUENCE TATYAQALQS VPETQVSQLD NGLRVASEQS SQPTCTVGVW IDAGSRYESE DATA SEQUENCE KNNGAGYFVE HLAFKGTKNR PGNALEKEVE SMGAHLNAYS TREHTAYYIK DATA SEQUENCE ALSKDLPKAV ELLADIVQNC SLEDSQIEKE RDVILQELQE NDTSMRDVVF DATA SEQUENCE NYLHATAFQG TPLAQSVEGP SENVRKLSRA DLTEYLSRHY KAPRMVLAAA DATA SEQUENCE GGLEHRQLLD LAQKHFSGLS GTYDEDAVPT LSPCRFTGSQ ICHREDGLPL DATA SEQUENCE AHVAIAVEGP GWAHPDNVAL QVANAIIGHY DCTYGGGAHL SSPLASIAAT DATA SEQUENCE NKLCQSFQTF NICYADTGLL GAHFVCDHMS IDDMMFVLQG QWMRLCTSAT DATA SEQUENCE ESEVLRGKNL LRNALVSHLD GTTPVCEDIG RSLLTYGRRI PLAEWESRIA DATA SEQUENCE EVDARVVREV CSKYFYDQCP AVAGFGPIEQ LPDYNRIRSG MFWLRF 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.711 174.700 0.018 0.000 1.109 1 T CA 0.000 62.110 62.100 0.016 0.000 1.349 1 T CB 0.000 68.877 68.868 0.015 0.000 0.612 2 A N 1.974 124.809 122.820 0.024 0.000 2.582 2 A HA 0.722 5.041 4.320 -0.001 0.000 0.297 2 A C -0.716 176.894 177.584 0.043 0.000 1.059 2 A CA -0.546 51.508 52.037 0.028 0.000 0.705 2 A CB 1.924 20.940 19.000 0.027 0.000 1.279 2 A HN 0.775 nan 8.150 nan 0.000 0.404 3 T N 1.281 115.862 114.554 0.046 0.000 2.863 3 T HA 0.441 4.790 4.350 -0.001 0.000 0.285 3 T C 0.913 175.675 174.700 0.104 0.000 1.009 3 T CA -0.035 62.110 62.100 0.075 0.000 0.989 3 T CB 0.823 69.729 68.868 0.063 0.000 1.004 3 T HN 0.804 nan 8.240 nan 0.000 0.455 4 Y N 3.713 124.025 120.300 0.019 0.000 1.980 4 Y HA -0.382 4.168 4.550 -0.001 0.000 0.249 4 Y C 2.328 178.243 175.900 0.026 0.000 1.215 4 Y CA 2.565 60.680 58.100 0.024 0.000 1.075 4 Y CB -1.124 37.353 38.460 0.028 0.000 0.894 4 Y HN 0.783 nan 8.280 nan 0.000 0.503 5 A N 0.517 123.229 122.820 -0.180 0.000 1.863 5 A HA -0.355 3.964 4.320 -0.001 0.000 0.218 5 A C 2.112 179.573 177.584 -0.204 0.000 1.233 5 A CA 2.658 54.523 52.037 -0.285 0.000 0.655 5 A CB -1.187 17.753 19.000 -0.100 0.000 0.839 5 A HN 0.692 nan 8.150 nan 0.000 0.454 6 Q N -0.795 118.950 119.800 -0.090 0.000 1.928 6 Q HA -0.359 3.980 4.340 -0.001 0.000 0.223 6 Q C 2.421 178.378 176.000 -0.071 0.000 1.042 6 Q CA 2.143 57.910 55.803 -0.059 0.000 0.892 6 Q CB -1.561 27.165 28.738 -0.021 0.000 1.001 6 Q HN 0.754 nan 8.270 nan 0.000 0.419 7 A N 1.216 124.011 122.820 -0.042 0.000 1.916 7 A HA -0.293 4.026 4.320 -0.001 0.000 0.224 7 A C 2.373 179.918 177.584 -0.066 0.000 1.366 7 A CA 2.415 54.437 52.037 -0.025 0.000 0.692 7 A CB -1.299 17.723 19.000 0.036 0.000 0.841 7 A HN 0.404 nan 8.150 nan 0.000 0.480 8 L N -1.786 119.341 121.223 -0.161 0.000 2.011 8 L HA -0.345 3.994 4.340 -0.001 0.000 0.225 8 L C 2.944 179.753 176.870 -0.101 0.000 1.084 8 L CA 2.306 57.043 54.840 -0.172 0.000 0.791 8 L CB -0.528 41.325 42.059 -0.343 0.000 0.898 8 L HN 0.559 nan 8.230 nan 0.000 0.440 9 Q N -0.337 119.402 119.800 -0.102 0.000 2.224 9 Q HA -0.152 4.187 4.340 -0.001 0.000 0.203 9 Q C 2.224 178.192 176.000 -0.054 0.000 0.970 9 Q CA 1.613 57.372 55.803 -0.073 0.000 0.865 9 Q CB -0.152 28.546 28.738 -0.068 0.000 0.922 9 Q HN 0.581 nan 8.270 nan 0.000 0.445 10 S N -1.695 113.977 115.700 -0.046 0.000 2.555 10 S HA 0.049 4.518 4.470 -0.001 0.000 0.230 10 S C 0.438 175.022 174.600 -0.027 0.000 0.978 10 S CA -0.016 58.165 58.200 -0.032 0.000 0.934 10 S CB -0.262 62.925 63.200 -0.022 0.000 0.766 10 S HN 0.070 nan 8.310 nan 0.000 0.533 11 V N 3.227 123.124 119.914 -0.029 0.000 2.572 11 V HA 0.271 4.390 4.120 -0.001 0.000 0.291 11 V C -2.135 173.942 176.094 -0.029 0.000 1.039 11 V CA -1.886 60.402 62.300 -0.021 0.000 1.055 11 V CB -0.288 31.529 31.823 -0.010 0.000 0.969 11 V HN 0.228 nan 8.190 nan 0.000 0.482 12 P HA 0.020 nan 4.420 nan 0.000 0.255 12 P C 0.009 177.282 177.300 -0.046 0.000 1.161 12 P CA 0.306 63.387 63.100 -0.032 0.000 0.768 12 P CB 0.100 31.786 31.700 -0.024 0.000 0.746 13 E N 1.186 121.352 120.200 -0.058 0.000 2.390 13 E HA 0.252 4.601 4.350 -0.001 0.000 0.261 13 E C -0.382 176.164 176.600 -0.090 0.000 1.076 13 E CA -0.694 55.660 56.400 -0.076 0.000 0.905 13 E CB 0.126 29.775 29.700 -0.085 0.000 0.984 13 E HN 0.219 nan 8.360 nan 0.000 0.427 14 T N 2.575 117.067 114.554 -0.104 0.000 2.780 14 T HA 0.092 4.441 4.350 -0.001 0.000 0.294 14 T C -0.356 174.245 174.700 -0.165 0.000 0.949 14 T CA -0.475 61.555 62.100 -0.118 0.000 1.074 14 T CB 0.571 69.370 68.868 -0.116 0.000 0.910 14 T HN 0.356 nan 8.240 nan 0.000 0.501 15 Q N 2.322 121.980 119.800 -0.237 0.000 2.340 15 Q HA 0.473 4.812 4.340 -0.001 0.000 0.259 15 Q C -0.659 175.126 176.000 -0.358 0.000 0.964 15 Q CA -0.736 54.809 55.803 -0.429 0.000 0.900 15 Q CB 1.336 29.580 28.738 -0.823 0.000 1.228 15 Q HN 0.429 nan 8.270 nan 0.000 0.449 16 V N 1.732 121.522 119.914 -0.206 0.000 2.465 16 V HA 0.512 4.631 4.120 -0.001 0.000 0.279 16 V C 0.058 176.136 176.094 -0.028 0.000 1.045 16 V CA -0.372 61.882 62.300 -0.078 0.000 0.938 16 V CB 1.399 33.179 31.823 -0.071 0.000 0.986 16 V HN 0.705 nan 8.190 nan 0.000 0.467 17 S N 2.881 118.630 115.700 0.082 0.000 2.579 17 S HA 0.601 5.070 4.470 -0.001 0.000 0.272 17 S C -1.065 173.567 174.600 0.053 0.000 1.141 17 S CA -0.717 57.549 58.200 0.109 0.000 0.843 17 S CB 2.265 65.649 63.200 0.307 0.000 1.122 17 S HN 0.813 nan 8.310 nan 0.000 0.468 18 Q N 1.760 121.577 119.800 0.027 0.000 2.356 18 Q HA 0.612 4.951 4.340 -0.001 0.000 0.270 18 Q C -1.248 174.748 176.000 -0.007 0.000 1.058 18 Q CA -0.621 55.184 55.803 0.004 0.000 0.802 18 Q CB 1.085 29.820 28.738 -0.004 0.000 1.303 18 Q HN 0.616 nan 8.270 nan 0.000 0.444 19 L N 2.050 123.262 121.223 -0.017 0.000 2.479 19 L HA 0.150 4.489 4.340 -0.001 0.000 0.249 19 L C 0.673 177.527 176.870 -0.027 0.000 1.178 19 L CA -0.504 54.320 54.840 -0.027 0.000 0.811 19 L CB 0.440 42.476 42.059 -0.039 0.000 1.187 19 L HN 0.815 nan 8.230 nan 0.000 0.480 20 D N 0.198 120.578 120.400 -0.032 0.000 2.144 20 D HA -0.155 4.484 4.640 -0.001 0.000 0.199 20 D C 1.497 177.775 176.300 -0.036 0.000 0.984 20 D CA 1.410 55.389 54.000 -0.034 0.000 0.834 20 D CB -0.217 40.559 40.800 -0.039 0.000 0.955 20 D HN 0.542 nan 8.370 nan 0.000 0.465 21 N N -0.513 118.166 118.700 -0.035 0.000 2.463 21 N HA 0.065 4.804 4.740 -0.001 0.000 0.181 21 N C 1.401 176.899 175.510 -0.020 0.000 1.078 21 N CA 1.056 54.088 53.050 -0.029 0.000 0.902 21 N CB 0.138 38.611 38.487 -0.023 0.000 0.970 21 N HN 0.224 nan 8.380 nan 0.000 0.451 22 G N -0.729 108.059 108.800 -0.019 0.000 2.205 22 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.180 22 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.180 22 G C -0.444 174.450 174.900 -0.010 0.000 1.004 22 G CA -0.150 44.941 45.100 -0.014 0.000 0.670 22 G HN 0.366 nan 8.290 nan 0.000 0.496 23 L N 2.869 124.084 121.223 -0.013 0.000 2.584 23 L HA 0.429 4.768 4.340 -0.001 0.000 0.272 23 L C 1.001 177.865 176.870 -0.010 0.000 1.195 23 L CA 0.132 54.965 54.840 -0.012 0.000 0.920 23 L CB 0.180 42.225 42.059 -0.023 0.000 1.173 23 L HN 0.296 nan 8.230 nan 0.000 0.489 24 R N 4.888 125.385 120.500 -0.005 0.000 2.312 24 R HA 0.539 4.878 4.340 -0.001 0.000 0.311 24 R C -1.185 175.115 176.300 -0.001 0.000 1.004 24 R CA -0.908 55.190 56.100 -0.003 0.000 0.902 24 R CB 1.088 31.382 30.300 -0.010 0.000 1.073 24 R HN 0.410 nan 8.270 nan 0.000 0.457 25 V N 1.912 121.836 119.914 0.017 0.000 2.384 25 V HA 0.655 4.774 4.120 -0.001 0.000 0.287 25 V C 0.049 176.220 176.094 0.128 0.000 1.020 25 V CA -0.666 61.652 62.300 0.029 0.000 0.850 25 V CB 1.127 32.940 31.823 -0.017 0.000 0.987 25 V HN 0.977 nan 8.190 nan 0.000 0.436 26 A N 3.918 126.785 122.820 0.077 0.000 2.479 26 A HA 1.059 5.379 4.320 -0.001 0.000 0.296 26 A C -0.318 177.327 177.584 0.102 0.000 1.121 26 A CA -0.176 51.924 52.037 0.105 0.000 0.743 26 A CB 2.284 21.266 19.000 -0.031 0.000 1.323 26 A HN 1.544 nan 8.150 nan 0.000 0.415 27 S N -0.174 115.587 115.700 0.101 0.000 2.580 27 S HA 0.512 4.981 4.470 -0.001 0.000 0.281 27 S C -1.503 173.113 174.600 0.027 0.000 1.129 27 S CA -0.454 57.794 58.200 0.079 0.000 0.862 27 S CB 1.244 64.566 63.200 0.204 0.000 1.090 27 S HN 1.119 nan 8.310 nan 0.000 0.451 28 E N 1.544 121.740 120.200 -0.005 0.000 2.199 28 E HA 0.390 4.740 4.350 -0.001 0.000 0.265 28 E C -0.995 175.602 176.600 -0.005 0.000 0.882 28 E CA -0.441 55.947 56.400 -0.020 0.000 0.759 28 E CB 1.786 31.462 29.700 -0.039 0.000 1.148 28 E HN 0.704 nan 8.360 nan 0.000 0.412 29 Q N 1.860 121.659 119.800 -0.002 0.000 2.222 29 Q HA 0.312 4.652 4.340 -0.001 0.000 0.252 29 Q C -0.053 175.946 176.000 -0.001 0.000 0.926 29 Q CA 0.089 55.895 55.803 0.004 0.000 0.899 29 Q CB 1.225 29.969 28.738 0.009 0.000 1.250 29 Q HN 0.666 nan 8.270 nan 0.000 0.441 30 S N -0.148 115.554 115.700 0.003 0.000 2.648 30 S HA 0.075 4.544 4.470 -0.001 0.000 0.270 30 S C 0.027 174.629 174.600 0.005 0.000 1.034 30 S CA 0.227 58.428 58.200 0.002 0.000 1.376 30 S CB 0.402 63.603 63.200 0.002 0.000 1.227 30 S HN 0.611 nan 8.310 nan 0.000 0.676 31 S N 1.138 116.842 115.700 0.007 0.000 3.631 31 S HA -0.186 4.283 4.470 -0.001 0.000 0.366 31 S C -0.250 174.356 174.600 0.009 0.000 0.993 31 S CA 0.954 59.159 58.200 0.008 0.000 1.167 31 S CB -1.350 61.854 63.200 0.006 0.000 0.909 31 S HN 0.931 nan 8.310 nan 0.000 0.478 32 Q N 0.230 120.036 119.800 0.010 0.000 2.297 32 Q HA 0.478 4.817 4.340 -0.001 0.000 0.268 32 Q C -1.536 174.474 176.000 0.016 0.000 1.045 32 Q CA -2.204 53.607 55.803 0.012 0.000 0.861 32 Q CB 1.293 30.037 28.738 0.011 0.000 1.344 32 Q HN 0.120 nan 8.270 nan 0.000 0.452 33 P HA -0.178 nan 4.420 nan 0.000 0.212 33 P C 0.200 177.516 177.300 0.027 0.000 1.174 33 P CA 1.575 64.688 63.100 0.020 0.000 0.934 33 P CB -0.559 31.154 31.700 0.020 0.000 0.791 34 T N -1.360 113.212 114.554 0.031 0.000 2.904 34 T HA 0.440 4.789 4.350 -0.001 0.000 0.290 34 T C 0.420 175.147 174.700 0.045 0.000 1.018 34 T CA -0.785 61.341 62.100 0.043 0.000 1.075 34 T CB 0.515 69.412 68.868 0.048 0.000 0.986 34 T HN 0.501 nan 8.240 nan 0.000 0.523 35 C N 0.393 119.728 119.300 0.058 0.000 2.797 35 C HA 0.841 5.300 4.460 -0.001 0.000 0.306 35 C C -0.317 174.728 174.990 0.093 0.000 1.207 35 C CA -0.693 58.362 59.018 0.061 0.000 1.507 35 C CB 1.043 28.812 27.740 0.050 0.000 2.028 35 C HN 0.950 nan 8.230 nan 0.000 0.475 36 T N 3.123 117.736 114.554 0.097 0.000 3.064 36 T HA 0.498 4.847 4.350 -0.001 0.000 0.367 36 T C -0.085 174.717 174.700 0.170 0.000 1.202 36 T CA -0.273 61.923 62.100 0.160 0.000 1.133 36 T CB 0.507 69.471 68.868 0.161 0.000 1.074 36 T HN 0.853 nan 8.240 nan 0.000 0.519 37 V N 1.559 121.585 119.914 0.187 0.000 2.567 37 V HA 0.933 5.052 4.120 -0.001 0.000 0.289 37 V C 0.761 177.041 176.094 0.309 0.000 1.049 37 V CA -0.633 61.776 62.300 0.182 0.000 0.969 37 V CB 1.339 33.236 31.823 0.123 0.000 0.995 37 V HN 0.931 nan 8.190 nan 0.000 0.471 38 G N 1.768 110.775 108.800 0.345 0.000 2.696 38 G HA2 0.590 4.549 3.960 -0.001 0.000 0.295 38 G HA3 0.590 4.549 3.960 -0.001 0.000 0.295 38 G C -1.708 173.498 174.900 0.511 0.000 1.398 38 G CA -0.569 44.890 45.100 0.599 0.000 0.920 38 G HN 0.586 nan 8.290 nan 0.000 0.492 39 V N 1.907 122.096 119.914 0.457 0.000 2.326 39 V HA 0.362 4.481 4.120 -0.001 0.000 0.281 39 V C -0.645 175.652 176.094 0.338 0.000 1.015 39 V CA -0.600 61.902 62.300 0.337 0.000 0.823 39 V CB 1.239 33.178 31.823 0.193 0.000 1.009 39 V HN 0.740 nan 8.190 nan 0.000 0.436 40 W N 6.383 127.670 121.300 -0.022 0.000 2.175 40 W HA 0.444 5.104 4.660 -0.001 0.000 0.350 40 W C -0.526 175.911 176.519 -0.136 0.000 0.877 40 W CA -0.626 56.657 57.345 -0.104 0.000 1.544 40 W CB 1.246 30.622 29.460 -0.140 0.000 1.585 40 W HN 0.463 nan 8.180 nan 0.000 0.347 41 I N 2.207 122.747 120.570 -0.049 0.000 2.634 41 I HA -0.101 4.068 4.170 -0.001 0.000 0.284 41 I C 1.197 177.216 176.117 -0.163 0.000 1.124 41 I CA 0.782 61.969 61.300 -0.188 0.000 1.417 41 I CB 0.612 38.334 38.000 -0.463 0.000 1.396 41 I HN 0.262 nan 8.210 nan 0.000 0.571 42 D N 6.146 126.472 120.400 -0.123 0.000 3.068 42 D HA 0.319 4.958 4.640 -0.001 0.000 0.327 42 D C -0.726 175.511 176.300 -0.104 0.000 1.361 42 D CA -0.439 53.592 54.000 0.052 0.000 0.877 42 D CB 0.611 41.529 40.800 0.195 0.000 1.088 42 D HN 0.544 nan 8.370 nan 0.000 0.489 43 A N 0.670 123.316 122.820 -0.290 0.000 2.328 43 A HA 0.662 4.982 4.320 -0.001 0.000 0.318 43 A C 0.487 177.972 177.584 -0.164 0.000 1.347 43 A CA -0.448 51.247 52.037 -0.570 0.000 0.842 43 A CB 1.246 19.882 19.000 -0.606 0.000 1.148 43 A HN 0.386 nan 8.150 nan 0.000 0.499 44 G N 0.273 109.160 108.800 0.145 0.000 2.849 44 G HA2 0.402 4.361 3.960 -0.001 0.000 0.174 44 G HA3 0.402 4.361 3.960 -0.001 0.000 0.174 44 G C 1.304 176.368 174.900 0.274 0.000 1.370 44 G CA 0.615 45.854 45.100 0.231 0.000 1.040 44 G HN 1.082 nan 8.290 nan 0.000 0.582 45 S N -0.793 114.974 115.700 0.112 0.000 2.446 45 S HA -0.100 4.369 4.470 -0.001 0.000 0.225 45 S C 2.062 176.650 174.600 -0.020 0.000 1.016 45 S CA 1.268 59.485 58.200 0.028 0.000 0.943 45 S CB -0.271 62.891 63.200 -0.063 0.000 0.786 45 S HN 0.608 nan 8.310 nan 0.000 0.508 46 R N -0.689 119.745 120.500 -0.110 0.000 2.339 46 R HA 0.026 4.365 4.340 -0.001 0.000 0.199 46 R C 0.673 176.766 176.300 -0.346 0.000 1.018 46 R CA 0.869 56.797 56.100 -0.288 0.000 1.036 46 R CB -0.398 29.626 30.300 -0.459 0.000 0.899 46 R HN 0.560 nan 8.270 nan 0.000 0.473 47 Y N 0.960 121.228 120.300 -0.053 0.000 2.481 47 Y HA 0.242 4.791 4.550 -0.001 0.000 0.258 47 Y C 0.298 176.230 175.900 0.052 0.000 1.103 47 Y CA -0.481 57.610 58.100 -0.015 0.000 1.287 47 Y CB 0.370 38.732 38.460 -0.162 0.000 1.108 47 Y HN 0.032 nan 8.280 nan 0.000 0.529 48 E N 0.935 121.237 120.200 0.171 0.000 2.398 48 E HA 0.132 4.481 4.350 -0.001 0.000 0.263 48 E C -0.098 176.560 176.600 0.097 0.000 1.046 48 E CA 0.112 56.596 56.400 0.140 0.000 0.908 48 E CB 0.980 30.710 29.700 0.049 0.000 0.963 48 E HN 0.070 nan 8.360 nan 0.000 0.431 49 S N 1.421 117.184 115.700 0.104 0.000 2.713 49 S HA 0.059 4.529 4.470 -0.001 0.000 0.277 49 S C 1.203 175.829 174.600 0.043 0.000 1.168 49 S CA -0.774 57.469 58.200 0.072 0.000 0.994 49 S CB 0.831 64.081 63.200 0.083 0.000 1.054 49 S HN 0.499 nan 8.310 nan 0.000 0.555 50 E N 0.954 121.173 120.200 0.032 0.000 2.097 50 E HA -0.238 4.111 4.350 -0.001 0.000 0.196 50 E C 1.834 178.445 176.600 0.020 0.000 1.000 50 E CA 1.331 57.744 56.400 0.021 0.000 0.804 50 E CB -0.105 29.606 29.700 0.018 0.000 0.740 50 E HN 0.524 nan 8.360 nan 0.000 0.454 51 K N 1.596 122.010 120.400 0.024 0.000 1.964 51 K HA -0.152 4.167 4.320 -0.001 0.000 0.218 51 K C 1.420 178.029 176.600 0.015 0.000 1.043 51 K CA 1.684 57.983 56.287 0.019 0.000 0.966 51 K CB -0.186 32.325 32.500 0.019 0.000 0.739 51 K HN 0.071 nan 8.250 nan 0.000 0.443 52 N N 1.351 120.062 118.700 0.018 0.000 2.654 52 N HA -0.159 4.580 4.740 -0.001 0.000 0.204 52 N C 0.609 176.103 175.510 -0.027 0.000 1.446 52 N CA 0.677 53.720 53.050 -0.011 0.000 0.895 52 N CB -1.126 37.361 38.487 -0.000 0.000 1.132 52 N HN 0.445 nan 8.380 nan 0.000 0.462 53 N N -0.213 118.485 118.700 -0.003 0.000 2.137 53 N HA -0.144 4.595 4.740 -0.001 0.000 0.190 53 N C 1.194 176.693 175.510 -0.019 0.000 1.017 53 N CA 1.239 54.283 53.050 -0.010 0.000 0.859 53 N CB -0.207 38.276 38.487 -0.007 0.000 1.002 53 N HN 0.461 nan 8.380 nan 0.000 0.428 54 G N -1.006 107.798 108.800 0.007 0.000 3.393 54 G HA2 0.421 4.380 3.960 -0.001 0.000 0.255 54 G HA3 0.421 4.380 3.960 -0.001 0.000 0.255 54 G C 1.039 175.991 174.900 0.088 0.000 1.097 54 G CA 0.392 45.529 45.100 0.061 0.000 0.780 54 G HN 0.408 nan 8.290 nan 0.000 0.540 55 A N 1.504 124.276 122.820 -0.080 0.000 1.908 55 A HA 0.076 4.395 4.320 -0.001 0.000 0.211 55 A C 2.755 180.184 177.584 -0.259 0.000 1.225 55 A CA 2.419 54.303 52.037 -0.255 0.000 0.689 55 A CB -1.428 17.173 19.000 -0.666 0.000 0.843 55 A HN 0.886 nan 8.150 nan 0.000 0.472 56 G N -1.560 106.828 108.800 -0.687 0.000 2.808 56 G HA2 -0.440 3.519 3.960 -0.001 0.000 0.225 56 G HA3 -0.440 3.519 3.960 -0.001 0.000 0.225 56 G C 1.510 176.491 174.900 0.136 0.000 1.210 56 G CA 2.064 47.084 45.100 -0.133 0.000 0.777 56 G HN 0.795 nan 8.290 nan 0.000 0.640 57 Y N 0.385 120.712 120.300 0.044 0.000 2.283 57 Y HA -0.177 4.372 4.550 -0.001 0.000 0.285 57 Y C 2.346 178.377 175.900 0.217 0.000 1.176 57 Y CA 1.943 60.109 58.100 0.109 0.000 1.229 57 Y CB -0.361 38.136 38.460 0.061 0.000 0.975 57 Y HN 0.197 nan 8.280 nan 0.000 0.537 58 F N -1.101 118.870 119.950 0.035 0.000 2.206 58 F HA -0.136 4.390 4.527 -0.001 0.000 0.298 58 F C 2.295 178.104 175.800 0.015 0.000 1.090 58 F CA 1.271 59.245 58.000 -0.043 0.000 1.323 58 F CB -0.738 38.222 39.000 -0.066 0.000 1.028 58 F HN -0.138 nan 8.300 nan 0.000 0.492 59 V N 0.152 120.232 119.914 0.278 0.000 2.332 59 V HA -0.326 3.793 4.120 -0.001 0.000 0.248 59 V C 2.385 178.567 176.094 0.147 0.000 1.055 59 V CA 2.252 64.658 62.300 0.176 0.000 1.038 59 V CB -0.607 31.292 31.823 0.126 0.000 0.651 59 V HN 0.370 nan 8.190 nan 0.000 0.450 60 E N -0.660 119.610 120.200 0.116 0.000 2.219 60 E HA -0.281 4.068 4.350 -0.001 0.000 0.198 60 E C 1.895 178.455 176.600 -0.067 0.000 0.998 60 E CA 1.540 57.943 56.400 0.005 0.000 0.818 60 E CB -0.050 29.569 29.700 -0.135 0.000 0.741 60 E HN 0.797 nan 8.360 nan 0.000 0.477 61 H N -1.003 118.006 119.070 -0.101 0.000 2.535 61 H HA 0.092 4.647 4.556 -0.001 0.000 0.273 61 H C 1.443 176.787 175.328 0.027 0.000 0.983 61 H CA 0.751 56.757 56.048 -0.070 0.000 1.238 61 H CB 0.319 29.970 29.762 -0.185 0.000 1.412 61 H HN 0.151 nan 8.280 nan 0.000 0.562 62 L N -1.043 120.266 121.223 0.143 0.000 2.515 62 L HA 0.267 4.606 4.340 -0.001 0.000 0.223 62 L C 2.460 179.312 176.870 -0.031 0.000 1.079 62 L CA 0.496 55.384 54.840 0.080 0.000 0.857 62 L CB -0.103 42.007 42.059 0.085 0.000 1.050 62 L HN 0.201 nan 8.230 nan 0.000 0.476 63 A N 1.050 123.804 122.820 -0.110 0.000 1.915 63 A HA -0.242 4.077 4.320 -0.001 0.000 0.220 63 A C 1.650 178.928 177.584 -0.509 0.000 1.198 63 A CA 2.033 53.830 52.037 -0.399 0.000 0.647 63 A CB -0.849 17.839 19.000 -0.521 0.000 0.825 63 A HN 0.420 nan 8.150 nan 0.000 0.456 64 F N -1.182 118.764 119.950 -0.006 0.000 2.645 64 F HA 0.299 4.825 4.527 -0.001 0.000 0.300 64 F C 0.946 176.732 175.800 -0.022 0.000 1.115 64 F CA 0.348 58.334 58.000 -0.024 0.000 1.355 64 F CB 0.256 39.241 39.000 -0.024 0.000 1.026 64 F HN 0.003 nan 8.300 nan 0.000 0.536 65 K N 0.734 121.190 120.400 0.094 0.000 3.167 65 K HA 0.534 4.853 4.320 -0.001 0.000 0.208 65 K C -0.073 176.540 176.600 0.023 0.000 1.159 65 K CA -0.306 56.020 56.287 0.066 0.000 1.018 65 K CB 0.676 33.216 32.500 0.066 0.000 0.927 65 K HN 0.235 nan 8.250 nan 0.000 0.476 66 G N 0.380 109.183 108.800 0.005 0.000 2.764 66 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.678 66 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.678 66 G C -1.030 173.846 174.900 -0.040 0.000 1.341 66 G CA -0.878 44.215 45.100 -0.013 0.000 0.836 66 G HN 0.029 nan 8.290 nan 0.000 0.632 67 T N 0.100 114.631 114.554 -0.039 0.000 2.907 67 T HA 0.609 4.958 4.350 -0.001 0.000 0.292 67 T C 1.360 176.035 174.700 -0.041 0.000 1.043 67 T CA -0.201 61.868 62.100 -0.052 0.000 1.003 67 T CB 1.632 70.469 68.868 -0.053 0.000 1.084 67 T HN 0.649 nan 8.240 nan 0.000 0.483 68 K N 2.200 122.572 120.400 -0.046 0.000 2.211 68 K HA -0.011 4.308 4.320 -0.001 0.000 0.204 68 K C 1.651 178.233 176.600 -0.031 0.000 1.047 68 K CA 1.683 57.946 56.287 -0.039 0.000 0.935 68 K CB -0.259 32.215 32.500 -0.044 0.000 0.728 68 K HN 0.499 nan 8.250 nan 0.000 0.452 69 N N 0.207 118.888 118.700 -0.031 0.000 2.207 69 N HA -0.057 4.683 4.740 -0.001 0.000 0.182 69 N C -0.006 175.493 175.510 -0.019 0.000 1.020 69 N CA 0.845 53.880 53.050 -0.024 0.000 0.858 69 N CB 0.046 38.519 38.487 -0.024 0.000 0.991 69 N HN 0.030 nan 8.380 nan 0.000 0.427 70 R N 0.637 121.126 120.500 -0.019 0.000 2.396 70 R HA 0.368 4.707 4.340 -0.001 0.000 0.292 70 R C -2.359 173.934 176.300 -0.012 0.000 1.240 70 R CA -1.462 54.630 56.100 -0.013 0.000 1.270 70 R CB 1.547 31.843 30.300 -0.008 0.000 1.108 70 R HN 0.122 nan 8.270 nan 0.000 0.573 71 P HA -0.034 nan 4.420 nan 0.000 0.278 71 P C 0.240 177.539 177.300 -0.002 0.000 1.270 71 P CA -0.256 62.839 63.100 -0.009 0.000 0.800 71 P CB 0.433 32.128 31.700 -0.009 0.000 1.142 72 G N 1.766 110.565 108.800 -0.000 0.000 2.653 72 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.282 72 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.282 72 G C 0.575 175.479 174.900 0.006 0.000 0.504 72 G CA 0.676 45.779 45.100 0.005 0.000 1.116 72 G HN 0.920 nan 8.290 nan 0.000 0.237 73 N N -0.598 118.109 118.700 0.012 0.000 2.714 73 N HA -0.262 4.477 4.740 -0.001 0.000 0.250 73 N C 0.939 176.453 175.510 0.007 0.000 1.117 73 N CA 2.104 55.161 53.050 0.011 0.000 0.719 73 N CB -1.486 37.004 38.487 0.005 0.000 1.081 73 N HN 1.235 nan 8.380 nan 0.000 0.557 74 A N -1.001 121.823 122.820 0.008 0.000 2.081 74 A HA 0.311 4.630 4.320 -0.001 0.000 0.214 74 A C 2.108 179.697 177.584 0.009 0.000 1.158 74 A CA 0.901 52.940 52.037 0.004 0.000 0.724 74 A CB -0.161 18.839 19.000 -0.000 0.000 0.826 74 A HN 0.227 nan 8.150 nan 0.000 0.463 75 L N 0.880 122.115 121.223 0.021 0.000 2.023 75 L HA -0.148 4.191 4.340 -0.001 0.000 0.205 75 L C 2.682 179.570 176.870 0.030 0.000 1.073 75 L CA 2.517 57.380 54.840 0.038 0.000 0.745 75 L CB -0.616 41.489 42.059 0.077 0.000 0.900 75 L HN 0.676 nan 8.230 nan 0.000 0.435 76 E N -0.648 119.567 120.200 0.024 0.000 2.031 76 E HA -0.302 4.048 4.350 -0.001 0.000 0.193 76 E C 2.069 178.655 176.600 -0.022 0.000 0.994 76 E CA 1.500 57.894 56.400 -0.010 0.000 0.800 76 E CB -0.556 29.133 29.700 -0.018 0.000 0.752 76 E HN 0.403 nan 8.360 nan 0.000 0.447 77 K N 0.774 121.165 120.400 -0.014 0.000 2.059 77 K HA -0.263 4.056 4.320 -0.001 0.000 0.212 77 K C 2.247 178.835 176.600 -0.021 0.000 1.050 77 K CA 2.041 58.317 56.287 -0.018 0.000 0.927 77 K CB -0.187 32.306 32.500 -0.011 0.000 0.714 77 K HN 0.110 nan 8.250 nan 0.000 0.447 78 E N 0.656 120.848 120.200 -0.012 0.000 2.023 78 E HA -0.176 4.174 4.350 -0.001 0.000 0.196 78 E C 1.828 178.416 176.600 -0.020 0.000 1.003 78 E CA 1.697 58.091 56.400 -0.011 0.000 0.809 78 E CB -0.125 29.575 29.700 -0.000 0.000 0.755 78 E HN 0.094 nan 8.360 nan 0.000 0.449 79 V N 1.137 121.037 119.914 -0.023 0.000 2.219 79 V HA -0.343 3.777 4.120 -0.001 0.000 0.248 79 V C 2.178 178.224 176.094 -0.080 0.000 1.053 79 V CA 2.473 64.746 62.300 -0.045 0.000 1.009 79 V CB -1.027 30.765 31.823 -0.052 0.000 0.636 79 V HN 0.329 nan 8.190 nan 0.000 0.445 80 E N 0.766 120.912 120.200 -0.090 0.000 2.037 80 E HA -0.281 4.069 4.350 -0.001 0.000 0.214 80 E C 2.332 178.884 176.600 -0.081 0.000 1.041 80 E CA 1.925 58.262 56.400 -0.105 0.000 0.872 80 E CB -0.565 29.087 29.700 -0.080 0.000 0.785 80 E HN 0.461 nan 8.360 nan 0.000 0.476 81 S N 0.225 115.894 115.700 -0.052 0.000 2.461 81 S HA -0.216 4.253 4.470 -0.001 0.000 0.249 81 S C 1.748 176.327 174.600 -0.035 0.000 1.012 81 S CA 1.173 59.351 58.200 -0.037 0.000 0.982 81 S CB -0.197 62.988 63.200 -0.025 0.000 0.764 81 S HN 0.239 nan 8.310 nan 0.000 0.506 82 M N -0.151 119.423 119.600 -0.042 0.000 2.334 82 M HA 0.133 4.612 4.480 -0.001 0.000 0.266 82 M C 1.333 177.608 176.300 -0.042 0.000 1.082 82 M CA 1.250 56.531 55.300 -0.032 0.000 1.141 82 M CB 0.143 32.728 32.600 -0.026 0.000 1.380 82 M HN 0.403 nan 8.290 nan 0.000 0.440 83 G N 0.338 109.088 108.800 -0.082 0.000 2.144 83 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.218 83 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.218 83 G C 0.005 174.794 174.900 -0.184 0.000 0.988 83 G CA 0.073 45.104 45.100 -0.115 0.000 0.659 83 G HN 0.813 nan 8.290 nan 0.000 0.522 84 A N 0.684 123.402 122.820 -0.169 0.000 2.316 84 A HA 0.742 5.061 4.320 -0.001 0.000 0.284 84 A C 0.236 177.645 177.584 -0.290 0.000 1.115 84 A CA -0.417 51.543 52.037 -0.129 0.000 0.812 84 A CB 0.462 19.446 19.000 -0.026 0.000 1.064 84 A HN 0.447 nan 8.150 nan 0.000 0.489 85 H N 0.665 119.729 119.070 -0.010 0.000 2.502 85 H HA 0.548 5.104 4.556 -0.001 0.000 0.338 85 H C -1.350 173.920 175.328 -0.097 0.000 1.155 85 H CA -0.471 55.543 56.048 -0.057 0.000 1.237 85 H CB 1.859 31.600 29.762 -0.036 0.000 1.534 85 H HN 0.429 nan 8.280 nan 0.000 0.523 86 L N 3.238 124.396 121.223 -0.109 0.000 2.406 86 L HA 0.327 4.666 4.340 -0.001 0.000 0.272 86 L C -0.871 175.711 176.870 -0.480 0.000 0.980 86 L CA -0.525 54.174 54.840 -0.236 0.000 0.831 86 L CB 1.203 43.133 42.059 -0.214 0.000 1.253 86 L HN 0.580 nan 8.230 nan 0.000 0.406 87 N N 3.276 121.653 118.700 -0.539 0.000 2.272 87 N HA 0.872 5.611 4.740 -0.001 0.000 0.305 87 N C -1.548 173.800 175.510 -0.271 0.000 1.103 87 N CA -0.267 52.450 53.050 -0.555 0.000 0.791 87 N CB 2.410 40.461 38.487 -0.727 0.000 1.356 87 N HN 0.722 nan 8.380 nan 0.000 0.486 88 A N 2.094 124.890 122.820 -0.039 0.000 2.359 88 A HA 0.545 4.864 4.320 -0.001 0.000 0.303 88 A C -1.751 175.823 177.584 -0.017 0.000 1.066 88 A CA -0.602 51.435 52.037 -0.001 0.000 0.730 88 A CB 0.538 19.694 19.000 0.261 0.000 1.211 88 A HN 0.626 nan 8.150 nan 0.000 0.439 89 Y N 0.926 121.124 120.300 -0.171 0.000 2.462 89 Y HA 0.844 5.393 4.550 -0.001 0.000 0.346 89 Y C -0.508 175.321 175.900 -0.118 0.000 0.976 89 Y CA -2.043 56.003 58.100 -0.091 0.000 1.044 89 Y CB 1.591 40.042 38.460 -0.015 0.000 1.230 89 Y HN 0.650 nan 8.280 nan 0.000 0.455 90 S N 2.755 118.653 115.700 0.330 0.000 2.547 90 S HA 0.793 5.262 4.470 -0.001 0.000 0.281 90 S C -0.998 173.743 174.600 0.234 0.000 1.118 90 S CA -0.240 58.109 58.200 0.248 0.000 0.947 90 S CB 1.650 64.957 63.200 0.179 0.000 1.053 90 S HN 0.974 nan 8.310 nan 0.000 0.482 91 T N 1.946 116.631 114.554 0.218 0.000 2.762 91 T HA 0.458 4.807 4.350 -0.001 0.000 0.272 91 T C 0.949 175.669 174.700 0.033 0.000 0.982 91 T CA -0.655 61.520 62.100 0.126 0.000 1.013 91 T CB 1.246 70.250 68.868 0.226 0.000 1.309 91 T HN 0.608 nan 8.240 nan 0.000 0.572 92 R N -0.120 120.337 120.500 -0.071 0.000 2.297 92 R HA 0.201 4.540 4.340 -0.001 0.000 0.197 92 R C 1.266 177.434 176.300 -0.219 0.000 0.943 92 R CA 0.884 56.873 56.100 -0.185 0.000 1.038 92 R CB 0.242 30.346 30.300 -0.327 0.000 0.957 92 R HN 0.524 nan 8.270 nan 0.000 0.484 93 E N -1.618 118.477 120.200 -0.176 0.000 2.633 93 E HA 0.092 4.441 4.350 -0.001 0.000 0.222 93 E C -0.896 175.659 176.600 -0.075 0.000 0.899 93 E CA 0.020 56.305 56.400 -0.192 0.000 1.292 93 E CB 0.903 30.316 29.700 -0.479 0.000 1.257 93 E HN 0.159 nan 8.360 nan 0.000 0.626 94 H N -0.128 119.024 119.070 0.136 0.000 3.149 94 H HA 0.255 4.810 4.556 -0.001 0.000 0.334 94 H C -0.896 174.449 175.328 0.028 0.000 1.000 94 H CA -0.549 55.559 56.048 0.098 0.000 1.415 94 H CB 1.438 31.320 29.762 0.199 0.000 1.819 94 H HN -0.126 nan 8.280 nan 0.000 0.486 95 T N 1.830 116.390 114.554 0.010 0.000 2.875 95 T HA 0.805 5.155 4.350 -0.001 0.000 0.284 95 T C 0.123 174.522 174.700 -0.500 0.000 0.995 95 T CA -0.688 61.303 62.100 -0.183 0.000 1.060 95 T CB 1.655 70.468 68.868 -0.092 0.000 0.967 95 T HN 0.673 nan 8.240 nan 0.000 0.476 96 A N 2.399 124.679 122.820 -0.900 0.000 2.517 96 A HA 0.694 5.013 4.320 -0.001 0.000 0.297 96 A C -1.944 175.100 177.584 -0.900 0.000 1.050 96 A CA -0.965 50.434 52.037 -1.063 0.000 0.694 96 A CB 1.070 18.978 19.000 -1.820 0.000 1.277 96 A HN 0.733 nan 8.150 nan 0.000 0.400 97 Y N 1.154 121.243 120.300 -0.351 0.000 2.350 97 Y HA 0.652 5.201 4.550 -0.001 0.000 0.338 97 Y C -0.275 175.624 175.900 -0.002 0.000 0.961 97 Y CA -1.116 56.904 58.100 -0.134 0.000 1.100 97 Y CB 1.066 39.481 38.460 -0.075 0.000 1.179 97 Y HN 0.727 nan 8.280 nan 0.000 0.454 98 Y N 0.637 120.999 120.300 0.103 0.000 2.609 98 Y HA 0.889 5.438 4.550 -0.001 0.000 0.342 98 Y C -1.509 174.501 175.900 0.184 0.000 1.058 98 Y CA -2.065 56.131 58.100 0.160 0.000 1.055 98 Y CB 1.545 40.117 38.460 0.186 0.000 1.292 98 Y HN 0.401 nan 8.280 nan 0.000 0.476 99 I N 2.265 123.028 120.570 0.322 0.000 2.509 99 I HA 0.397 4.566 4.170 -0.001 0.000 0.293 99 I C -0.911 175.366 176.117 0.267 0.000 1.020 99 I CA -0.950 60.475 61.300 0.209 0.000 1.088 99 I CB 2.230 40.321 38.000 0.151 0.000 1.267 99 I HN 0.666 nan 8.210 nan 0.000 0.430 100 K N 4.340 124.882 120.400 0.236 0.000 2.185 100 K HA 0.816 5.135 4.320 -0.001 0.000 0.269 100 K C -1.054 175.646 176.600 0.166 0.000 0.987 100 K CA -0.217 56.205 56.287 0.226 0.000 0.865 100 K CB 1.728 34.381 32.500 0.255 0.000 1.090 100 K HN 0.820 nan 8.250 nan 0.000 0.450 101 A N 3.377 126.274 122.820 0.128 0.000 2.590 101 A HA 0.328 4.648 4.320 -0.001 0.000 0.294 101 A C -1.616 176.008 177.584 0.066 0.000 1.046 101 A CA -0.894 51.195 52.037 0.086 0.000 0.684 101 A CB 0.400 19.443 19.000 0.071 0.000 1.279 101 A HN 0.634 nan 8.150 nan 0.000 0.415 102 L N 1.614 122.866 121.223 0.048 0.000 2.483 102 L HA 0.119 4.459 4.340 -0.001 0.000 0.276 102 L C 2.109 179.000 176.870 0.035 0.000 1.213 102 L CA 0.558 55.421 54.840 0.038 0.000 0.843 102 L CB 0.919 42.995 42.059 0.028 0.000 1.107 102 L HN 1.086 nan 8.230 nan 0.000 0.487 103 S N 1.372 117.091 115.700 0.031 0.000 2.419 103 S HA -0.176 4.294 4.470 -0.001 0.000 0.235 103 S C 1.405 176.018 174.600 0.021 0.000 1.019 103 S CA 1.018 59.234 58.200 0.027 0.000 0.982 103 S CB -0.275 62.939 63.200 0.022 0.000 0.789 103 S HN 0.680 nan 8.310 nan 0.000 0.490 104 K N 1.078 121.489 120.400 0.018 0.000 2.504 104 K HA 0.027 4.346 4.320 -0.001 0.000 0.195 104 K C 0.431 177.039 176.600 0.015 0.000 1.036 104 K CA 0.999 57.295 56.287 0.014 0.000 0.984 104 K CB -0.159 32.348 32.500 0.012 0.000 0.788 104 K HN 0.457 nan 8.250 nan 0.000 0.488 105 D N 0.737 121.148 120.400 0.019 0.000 2.340 105 D HA -0.014 4.626 4.640 -0.001 0.000 0.217 105 D C 1.460 177.774 176.300 0.023 0.000 1.081 105 D CA 0.021 54.033 54.000 0.019 0.000 0.842 105 D CB 0.241 41.054 40.800 0.022 0.000 0.934 105 D HN 0.018 nan 8.370 nan 0.000 0.511 106 L N 1.773 123.009 121.223 0.022 0.000 1.971 106 L HA -0.118 4.221 4.340 -0.001 0.000 0.215 106 L C -0.892 175.988 176.870 0.017 0.000 1.072 106 L CA 2.315 57.168 54.840 0.021 0.000 0.758 106 L CB -1.417 40.650 42.059 0.013 0.000 0.889 106 L HN -0.049 nan 8.230 nan 0.000 0.433 107 P HA -0.302 nan 4.420 nan 0.000 0.211 107 P C 1.057 178.366 177.300 0.015 0.000 1.038 107 P CA 2.482 65.588 63.100 0.010 0.000 0.988 107 P CB -0.359 31.346 31.700 0.009 0.000 0.758 108 K N -1.024 119.385 120.400 0.015 0.000 2.439 108 K HA 0.174 4.493 4.320 -0.001 0.000 0.197 108 K C 1.953 178.567 176.600 0.023 0.000 1.041 108 K CA 1.058 57.355 56.287 0.017 0.000 0.970 108 K CB -0.493 32.014 32.500 0.013 0.000 0.773 108 K HN 0.085 nan 8.250 nan 0.000 0.479 109 A N 2.195 125.032 122.820 0.027 0.000 1.823 109 A HA -0.098 4.221 4.320 -0.001 0.000 0.214 109 A C 2.374 179.983 177.584 0.042 0.000 1.227 109 A CA 1.385 53.446 52.037 0.040 0.000 0.616 109 A CB -1.022 18.006 19.000 0.048 0.000 0.874 109 A HN 0.043 nan 8.150 nan 0.000 0.455 110 V N 0.647 120.583 119.914 0.037 0.000 2.511 110 V HA -0.349 3.770 4.120 -0.001 0.000 0.257 110 V C 2.408 178.516 176.094 0.023 0.000 1.088 110 V CA 2.530 64.848 62.300 0.030 0.000 1.098 110 V CB -1.145 30.685 31.823 0.013 0.000 0.674 110 V HN 0.632 nan 8.190 nan 0.000 0.470 111 E N -0.653 119.562 120.200 0.025 0.000 2.028 111 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 111 E C 2.293 178.909 176.600 0.027 0.000 0.988 111 E CA 1.108 57.526 56.400 0.030 0.000 0.799 111 E CB -0.192 29.526 29.700 0.030 0.000 0.755 111 E HN 0.313 nan 8.360 nan 0.000 0.447 112 L N 0.796 122.034 121.223 0.025 0.000 1.971 112 L HA -0.233 4.106 4.340 -0.001 0.000 0.215 112 L C 2.518 179.393 176.870 0.008 0.000 1.072 112 L CA 1.474 56.326 54.840 0.021 0.000 0.758 112 L CB -1.020 41.059 42.059 0.035 0.000 0.889 112 L HN 0.229 nan 8.230 nan 0.000 0.433 113 L N -0.257 120.980 121.223 0.023 0.000 1.971 113 L HA -0.242 4.097 4.340 -0.001 0.000 0.215 113 L C 2.691 179.539 176.870 -0.037 0.000 1.072 113 L CA 2.313 57.159 54.840 0.010 0.000 0.758 113 L CB -0.948 41.146 42.059 0.058 0.000 0.889 113 L HN 0.321 nan 8.230 nan 0.000 0.433 114 A N -0.998 121.817 122.820 -0.008 0.000 1.869 114 A HA -0.362 3.957 4.320 -0.001 0.000 0.218 114 A C 2.176 179.751 177.584 -0.015 0.000 1.203 114 A CA 2.281 54.314 52.037 -0.007 0.000 0.638 114 A CB -1.160 17.848 19.000 0.013 0.000 0.831 114 A HN 0.594 nan 8.150 nan 0.000 0.450 115 D N -0.052 120.345 120.400 -0.006 0.000 2.127 115 D HA -0.192 4.447 4.640 -0.001 0.000 0.190 115 D C 1.885 178.130 176.300 -0.091 0.000 1.000 115 D CA 1.887 55.872 54.000 -0.024 0.000 0.839 115 D CB -0.362 40.428 40.800 -0.017 0.000 0.955 115 D HN 0.505 nan 8.370 nan 0.000 0.446 116 I N 0.173 120.662 120.570 -0.135 0.000 2.087 116 I HA -0.333 3.836 4.170 -0.001 0.000 0.240 116 I C 2.716 178.626 176.117 -0.344 0.000 1.054 116 I CA 0.950 62.093 61.300 -0.261 0.000 1.311 116 I CB -0.542 37.261 38.000 -0.327 0.000 1.024 116 I HN -0.035 nan 8.210 nan 0.000 0.402 117 V N 0.348 120.067 119.914 -0.324 0.000 2.317 117 V HA -0.337 3.782 4.120 -0.001 0.000 0.251 117 V C 2.424 178.406 176.094 -0.186 0.000 1.065 117 V CA 2.060 64.197 62.300 -0.272 0.000 1.049 117 V CB -0.645 31.120 31.823 -0.097 0.000 0.651 117 V HN 0.509 nan 8.190 nan 0.000 0.450 118 Q N -0.516 119.209 119.800 -0.125 0.000 2.063 118 Q HA 0.063 4.402 4.340 -0.001 0.000 0.194 118 Q C 0.352 176.272 176.000 -0.133 0.000 0.974 118 Q CA 0.494 56.236 55.803 -0.101 0.000 0.827 118 Q CB -0.011 28.711 28.738 -0.027 0.000 0.902 118 Q HN 0.584 nan 8.270 nan 0.000 0.462 119 N N 0.814 119.446 118.700 -0.113 0.000 2.425 119 N HA 0.244 4.983 4.740 -0.001 0.000 0.268 119 N C -1.162 174.274 175.510 -0.125 0.000 0.991 119 N CA -0.044 52.940 53.050 -0.110 0.000 0.931 119 N CB 1.582 40.021 38.487 -0.080 0.000 1.130 119 N HN 0.149 nan 8.380 nan 0.000 0.493 120 C N 1.361 120.586 119.300 -0.126 0.000 2.455 120 C HA 0.254 4.713 4.460 -0.001 0.000 0.321 120 C C 0.676 175.614 174.990 -0.086 0.000 1.102 120 C CA -1.340 57.606 59.018 -0.121 0.000 1.413 120 C CB -0.544 27.106 27.740 -0.149 0.000 1.952 120 C HN 0.701 nan 8.230 nan 0.000 0.428 121 S N 3.272 118.934 115.700 -0.065 0.000 2.437 121 S HA 0.434 4.903 4.470 -0.001 0.000 0.304 121 S C -0.475 174.103 174.600 -0.037 0.000 1.167 121 S CA -0.097 58.075 58.200 -0.048 0.000 1.106 121 S CB -0.381 62.797 63.200 -0.037 0.000 1.099 121 S HN 0.659 nan 8.310 nan 0.000 0.524 122 L N 3.166 124.365 121.223 -0.041 0.000 2.356 122 L HA 0.465 4.804 4.340 -0.001 0.000 0.264 122 L C 0.330 177.184 176.870 -0.026 0.000 1.029 122 L CA -0.423 54.400 54.840 -0.029 0.000 0.897 122 L CB 0.391 42.425 42.059 -0.043 0.000 1.256 122 L HN 0.609 nan 8.230 nan 0.000 0.444 123 E N 1.018 121.210 120.200 -0.015 0.000 2.349 123 E HA 0.055 4.404 4.350 -0.001 0.000 0.265 123 E C 0.123 176.717 176.600 -0.010 0.000 1.064 123 E CA -0.721 55.670 56.400 -0.015 0.000 0.886 123 E CB 1.356 31.050 29.700 -0.010 0.000 1.036 123 E HN 0.433 nan 8.360 nan 0.000 0.413 124 D N 1.124 121.515 120.400 -0.015 0.000 2.192 124 D HA -0.252 4.387 4.640 -0.001 0.000 0.189 124 D C 1.754 178.056 176.300 0.004 0.000 1.007 124 D CA 2.046 56.039 54.000 -0.011 0.000 0.859 124 D CB -0.541 40.251 40.800 -0.014 0.000 0.936 124 D HN 0.327 nan 8.370 nan 0.000 0.447 125 S N 0.662 116.365 115.700 0.006 0.000 2.365 125 S HA -0.217 4.252 4.470 -0.001 0.000 0.225 125 S C 1.835 176.450 174.600 0.026 0.000 1.039 125 S CA 1.089 59.297 58.200 0.013 0.000 1.033 125 S CB -0.293 62.913 63.200 0.009 0.000 0.887 125 S HN 0.255 nan 8.310 nan 0.000 0.447 126 Q N 0.103 119.921 119.800 0.029 0.000 2.230 126 Q HA 0.112 4.451 4.340 -0.001 0.000 0.202 126 Q C 2.166 178.218 176.000 0.087 0.000 0.963 126 Q CA 0.594 56.426 55.803 0.049 0.000 0.866 126 Q CB -0.357 28.407 28.738 0.044 0.000 0.931 126 Q HN 0.444 nan 8.270 nan 0.000 0.452 127 I N 1.438 122.050 120.570 0.071 0.000 2.193 127 I HA -0.191 3.978 4.170 -0.001 0.000 0.240 127 I C 1.963 178.166 176.117 0.143 0.000 1.084 127 I CA 1.254 62.618 61.300 0.108 0.000 1.365 127 I CB -1.008 36.987 38.000 -0.008 0.000 1.064 127 I HN 0.182 nan 8.210 nan 0.000 0.410 128 E N 0.561 120.806 120.200 0.075 0.000 2.409 128 E HA -0.166 4.183 4.350 -0.001 0.000 0.198 128 E C 1.897 178.529 176.600 0.055 0.000 1.024 128 E CA 0.568 57.007 56.400 0.064 0.000 0.861 128 E CB -0.107 29.613 29.700 0.034 0.000 0.788 128 E HN 0.535 nan 8.360 nan 0.000 0.521 129 K N 0.374 120.807 120.400 0.054 0.000 2.166 129 K HA -0.024 4.295 4.320 -0.001 0.000 0.201 129 K C 1.881 178.490 176.600 0.014 0.000 1.052 129 K CA 0.328 56.634 56.287 0.032 0.000 0.969 129 K CB 0.276 32.794 32.500 0.031 0.000 0.761 129 K HN -0.112 nan 8.250 nan 0.000 0.459 130 E N 1.269 121.487 120.200 0.031 0.000 2.047 130 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 130 E C 1.831 178.305 176.600 -0.209 0.000 0.987 130 E CA 0.978 57.327 56.400 -0.084 0.000 0.799 130 E CB -0.058 29.626 29.700 -0.027 0.000 0.752 130 E HN 0.107 nan 8.360 nan 0.000 0.449 131 R N 0.617 121.106 120.500 -0.018 0.000 2.196 131 R HA -0.221 4.118 4.340 -0.001 0.000 0.234 131 R C 1.878 178.132 176.300 -0.077 0.000 1.113 131 R CA 2.304 58.397 56.100 -0.011 0.000 0.899 131 R CB -0.427 29.950 30.300 0.129 0.000 0.863 131 R HN 0.162 nan 8.270 nan 0.000 0.430 132 D N -0.460 119.924 120.400 -0.027 0.000 2.192 132 D HA -0.216 4.423 4.640 -0.001 0.000 0.189 132 D C 1.919 178.186 176.300 -0.055 0.000 1.007 132 D CA 1.737 55.721 54.000 -0.028 0.000 0.859 132 D CB -0.570 40.224 40.800 -0.010 0.000 0.936 132 D HN 0.118 nan 8.370 nan 0.000 0.447 133 V N 1.179 121.048 119.914 -0.076 0.000 2.255 133 V HA -0.250 3.870 4.120 -0.001 0.000 0.247 133 V C 2.493 178.520 176.094 -0.111 0.000 1.051 133 V CA 1.130 63.385 62.300 -0.075 0.000 1.018 133 V CB -0.302 31.485 31.823 -0.060 0.000 0.641 133 V HN 0.168 nan 8.190 nan 0.000 0.445 134 I N -0.391 120.028 120.570 -0.251 0.000 2.091 134 I HA -0.279 3.890 4.170 -0.001 0.000 0.239 134 I C 2.433 178.491 176.117 -0.098 0.000 1.061 134 I CA 1.849 63.002 61.300 -0.245 0.000 1.317 134 I CB -1.332 36.374 38.000 -0.490 0.000 1.031 134 I HN 0.263 nan 8.210 nan 0.000 0.401 135 L N -0.084 121.086 121.223 -0.087 0.000 2.064 135 L HA -0.315 4.025 4.340 -0.001 0.000 0.216 135 L C 2.654 179.509 176.870 -0.025 0.000 1.077 135 L CA 1.784 56.601 54.840 -0.039 0.000 0.766 135 L CB -0.625 41.420 42.059 -0.023 0.000 0.890 135 L HN 0.408 nan 8.230 nan 0.000 0.435 136 Q N -0.364 119.421 119.800 -0.026 0.000 2.123 136 Q HA -0.181 4.159 4.340 -0.001 0.000 0.199 136 Q C 2.086 178.084 176.000 -0.003 0.000 0.966 136 Q CA 1.227 57.023 55.803 -0.011 0.000 0.845 136 Q CB 0.139 28.872 28.738 -0.008 0.000 0.907 136 Q HN 0.564 nan 8.270 nan 0.000 0.439 137 E N 0.694 120.899 120.200 0.008 0.000 2.031 137 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 137 E C 2.216 178.819 176.600 0.004 0.000 0.994 137 E CA 1.058 57.477 56.400 0.033 0.000 0.800 137 E CB -0.342 29.424 29.700 0.110 0.000 0.752 137 E HN 0.381 nan 8.360 nan 0.000 0.447 138 L N 1.034 122.251 121.223 -0.010 0.000 1.991 138 L HA -0.327 4.012 4.340 -0.001 0.000 0.221 138 L C 2.912 179.764 176.870 -0.029 0.000 1.079 138 L CA 2.026 56.847 54.840 -0.032 0.000 0.778 138 L CB -0.862 41.178 42.059 -0.030 0.000 0.893 138 L HN 0.305 nan 8.230 nan 0.000 0.437 139 Q N -0.161 119.629 119.800 -0.017 0.000 2.133 139 Q HA -0.263 4.077 4.340 -0.001 0.000 0.208 139 Q C 2.026 178.013 176.000 -0.022 0.000 0.991 139 Q CA 2.111 57.906 55.803 -0.013 0.000 0.867 139 Q CB 0.048 28.783 28.738 -0.005 0.000 0.911 139 Q HN 0.552 nan 8.270 nan 0.000 0.417 140 E N -0.342 119.846 120.200 -0.021 0.000 2.152 140 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 140 E C 1.576 178.148 176.600 -0.047 0.000 0.983 140 E CA 0.840 57.225 56.400 -0.026 0.000 0.818 140 E CB 0.056 29.748 29.700 -0.013 0.000 0.758 140 E HN 0.406 nan 8.360 nan 0.000 0.467 141 N N 1.200 119.867 118.700 -0.056 0.000 2.453 141 N HA -0.108 4.631 4.740 -0.001 0.000 0.183 141 N C 0.858 176.296 175.510 -0.120 0.000 1.041 141 N CA 0.810 53.807 53.050 -0.089 0.000 0.900 141 N CB -0.013 38.414 38.487 -0.101 0.000 0.961 141 N HN 0.103 nan 8.380 nan 0.000 0.443 142 D N -0.821 119.521 120.400 -0.097 0.000 2.347 142 D HA -0.017 4.622 4.640 -0.001 0.000 0.215 142 D C 1.020 177.229 176.300 -0.151 0.000 0.976 142 D CA 0.779 54.709 54.000 -0.115 0.000 0.884 142 D CB -0.136 40.637 40.800 -0.045 0.000 0.915 142 D HN 0.119 nan 8.370 nan 0.000 0.526 143 T N -0.622 113.863 114.554 -0.116 0.000 3.194 143 T HA 0.020 4.369 4.350 -0.001 0.000 0.251 143 T C 0.436 175.048 174.700 -0.146 0.000 1.132 143 T CA 0.133 62.167 62.100 -0.110 0.000 1.028 143 T CB -0.037 68.795 68.868 -0.059 0.000 0.976 143 T HN -0.091 nan 8.240 nan 0.000 0.535 144 S N 0.367 115.947 115.700 -0.200 0.000 2.669 144 S HA 0.415 4.884 4.470 -0.001 0.000 0.315 144 S C 1.097 175.482 174.600 -0.359 0.000 1.106 144 S CA -0.714 57.357 58.200 -0.214 0.000 1.107 144 S CB 0.607 63.718 63.200 -0.148 0.000 0.990 144 S HN 0.287 nan 8.310 nan 0.000 0.471 145 M N 3.594 122.901 119.600 -0.487 0.000 2.065 145 M HA -0.096 4.384 4.480 -0.001 0.000 0.259 145 M C 2.353 178.255 176.300 -0.663 0.000 1.069 145 M CA 1.801 56.614 55.300 -0.812 0.000 1.110 145 M CB -0.287 31.636 32.600 -1.128 0.000 1.328 145 M HN 0.816 nan 8.290 nan 0.000 0.405 146 R N 0.350 120.575 120.500 -0.458 0.000 2.117 146 R HA -0.212 4.127 4.340 -0.001 0.000 0.243 146 R C 1.296 177.602 176.300 0.009 0.000 1.143 146 R CA 2.270 58.364 56.100 -0.011 0.000 0.968 146 R CB -0.292 30.157 30.300 0.248 0.000 0.863 146 R HN 0.336 nan 8.270 nan 0.000 0.444 147 D N -0.343 119.992 120.400 -0.108 0.000 2.162 147 D HA -0.074 4.565 4.640 -0.001 0.000 0.203 147 D C 1.971 178.163 176.300 -0.180 0.000 0.967 147 D CA 1.081 55.014 54.000 -0.112 0.000 0.840 147 D CB -0.059 40.656 40.800 -0.141 0.000 0.972 147 D HN 0.108 nan 8.370 nan 0.000 0.482 148 V N 0.537 120.258 119.914 -0.322 0.000 2.295 148 V HA -0.171 3.948 4.120 -0.001 0.000 0.246 148 V C 2.529 178.279 176.094 -0.574 0.000 1.049 148 V CA 1.037 63.036 62.300 -0.502 0.000 1.024 148 V CB -0.416 30.988 31.823 -0.699 0.000 0.648 148 V HN 0.067 nan 8.190 nan 0.000 0.447 149 V N -0.940 118.754 119.914 -0.366 0.000 2.307 149 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 149 V C 2.181 178.231 176.094 -0.074 0.000 1.045 149 V CA 2.067 64.251 62.300 -0.193 0.000 1.024 149 V CB -0.405 31.370 31.823 -0.080 0.000 0.651 149 V HN 0.477 nan 8.190 nan 0.000 0.449 150 F N 0.673 120.553 119.950 -0.117 0.000 2.171 150 F HA -0.154 4.372 4.527 -0.001 0.000 0.300 150 F C 2.307 178.155 175.800 0.079 0.000 1.090 150 F CA 1.860 59.831 58.000 -0.048 0.000 1.293 150 F CB -0.614 38.297 39.000 -0.149 0.000 1.013 150 F HN 0.250 nan 8.300 nan 0.000 0.486 151 N N -0.325 118.459 118.700 0.140 0.000 2.007 151 N HA -0.241 4.499 4.740 -0.001 0.000 0.197 151 N C 1.841 177.533 175.510 0.304 0.000 1.050 151 N CA 1.615 54.735 53.050 0.117 0.000 0.856 151 N CB -1.031 37.466 38.487 0.017 0.000 1.050 151 N HN 0.130 nan 8.380 nan 0.000 0.423 152 Y N 1.049 121.417 120.300 0.114 0.000 2.096 152 Y HA -0.207 4.342 4.550 -0.001 0.000 0.278 152 Y C 2.361 178.342 175.900 0.135 0.000 1.192 152 Y CA 0.600 58.771 58.100 0.119 0.000 1.143 152 Y CB -1.235 37.299 38.460 0.124 0.000 0.963 152 Y HN 0.051 nan 8.280 nan 0.000 0.505 153 L N -0.152 121.251 121.223 0.300 0.000 1.978 153 L HA -0.278 4.062 4.340 -0.001 0.000 0.218 153 L C 2.502 179.521 176.870 0.250 0.000 1.075 153 L CA 2.092 57.049 54.840 0.194 0.000 0.767 153 L CB -1.148 40.959 42.059 0.079 0.000 0.890 153 L HN 0.306 nan 8.230 nan 0.000 0.434 154 H N -0.673 118.542 119.070 0.241 0.000 2.265 154 H HA -0.181 4.375 4.556 -0.001 0.000 0.295 154 H C 2.071 177.629 175.328 0.384 0.000 1.084 154 H CA 1.567 57.842 56.048 0.378 0.000 1.261 154 H CB -0.437 29.410 29.762 0.141 0.000 1.360 154 H HN 0.543 nan 8.280 nan 0.000 0.487 155 A N 0.214 123.246 122.820 0.353 0.000 1.971 155 A HA -0.234 4.085 4.320 -0.001 0.000 0.222 155 A C 2.559 180.242 177.584 0.166 0.000 1.182 155 A CA 2.548 54.718 52.037 0.222 0.000 0.649 155 A CB -0.973 18.119 19.000 0.153 0.000 0.818 155 A HN 0.418 nan 8.150 nan 0.000 0.458 156 T N -1.568 113.067 114.554 0.134 0.000 3.035 156 T HA 0.327 4.677 4.350 -0.001 0.000 0.259 156 T C 1.807 176.507 174.700 0.001 0.000 1.078 156 T CA 0.977 63.106 62.100 0.049 0.000 1.132 156 T CB -0.109 68.785 68.868 0.043 0.000 0.900 156 T HN 0.545 nan 8.240 nan 0.000 0.480 157 A N -0.311 122.494 122.820 -0.025 0.000 2.195 157 A HA 0.353 4.672 4.320 -0.001 0.000 0.210 157 A C 0.883 178.094 177.584 -0.622 0.000 1.165 157 A CA 0.246 52.109 52.037 -0.288 0.000 0.806 157 A CB -0.238 18.553 19.000 -0.348 0.000 0.847 157 A HN 0.501 nan 8.150 nan 0.000 0.482 158 F N 0.812 120.734 119.950 -0.046 0.000 2.708 158 F HA 0.192 4.718 4.527 -0.001 0.000 0.300 158 F C 0.527 176.311 175.800 -0.025 0.000 1.118 158 F CA -0.738 57.232 58.000 -0.050 0.000 1.307 158 F CB -0.069 38.922 39.000 -0.015 0.000 0.986 158 F HN 0.260 nan 8.300 nan 0.000 0.522 159 Q N 0.069 119.915 119.800 0.076 0.000 2.315 159 Q HA 0.388 4.727 4.340 -0.001 0.000 0.289 159 Q C 1.145 177.171 176.000 0.043 0.000 1.044 159 Q CA 0.600 56.435 55.803 0.052 0.000 0.920 159 Q CB 0.378 29.122 28.738 0.009 0.000 1.214 159 Q HN 0.456 nan 8.270 nan 0.000 0.392 160 G N 1.549 110.375 108.800 0.042 0.000 2.149 160 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.235 160 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.235 160 G C -0.021 174.906 174.900 0.045 0.000 1.018 160 G CA 0.164 45.283 45.100 0.033 0.000 0.728 160 G HN 1.207 nan 8.290 nan 0.000 0.508 161 T N -3.984 110.609 114.554 0.065 0.000 2.900 161 T HA 0.744 5.093 4.350 -0.001 0.000 0.303 161 T C -1.463 173.253 174.700 0.026 0.000 1.142 161 T CA -0.813 61.321 62.100 0.058 0.000 1.007 161 T CB 2.959 71.884 68.868 0.094 0.000 1.156 161 T HN -0.124 nan 8.240 nan 0.000 0.490 162 P HA -0.094 nan 4.420 nan 0.000 0.217 162 P C 1.576 178.817 177.300 -0.098 0.000 1.148 162 P CA 0.392 63.466 63.100 -0.044 0.000 0.828 162 P CB 0.049 31.709 31.700 -0.068 0.000 0.783 163 L N 0.067 121.210 121.223 -0.134 0.000 2.201 163 L HA 0.063 4.402 4.340 -0.001 0.000 0.212 163 L C 2.054 178.751 176.870 -0.288 0.000 1.105 163 L CA 1.356 56.026 54.840 -0.284 0.000 0.775 163 L CB -1.780 40.031 42.059 -0.414 0.000 0.913 163 L HN -0.125 nan 8.230 nan 0.000 0.440 164 A N -0.462 122.300 122.820 -0.097 0.000 2.258 164 A HA 0.007 4.326 4.320 -0.001 0.000 0.206 164 A C 0.842 178.423 177.584 -0.005 0.000 1.222 164 A CA -0.083 51.968 52.037 0.023 0.000 0.822 164 A CB -0.780 18.307 19.000 0.145 0.000 0.804 164 A HN 0.661 nan 8.150 nan 0.000 0.483 165 Q N -0.413 119.348 119.800 -0.065 0.000 2.214 165 Q HA 0.555 4.895 4.340 -0.001 0.000 0.251 165 Q C -0.106 175.839 176.000 -0.092 0.000 0.936 165 Q CA -0.518 55.254 55.803 -0.052 0.000 0.894 165 Q CB 0.854 29.567 28.738 -0.043 0.000 1.252 165 Q HN 0.125 nan 8.270 nan 0.000 0.448 166 S N 0.591 116.244 115.700 -0.078 0.000 2.576 166 S HA 0.055 4.524 4.470 -0.001 0.000 0.276 166 S C 0.966 175.477 174.600 -0.148 0.000 1.339 166 S CA -0.573 57.551 58.200 -0.126 0.000 1.039 166 S CB 0.778 63.910 63.200 -0.112 0.000 0.902 166 S HN 0.522 nan 8.310 nan 0.000 0.516 167 V N 4.687 124.484 119.914 -0.194 0.000 2.515 167 V HA -0.104 4.015 4.120 -0.001 0.000 0.250 167 V C 2.158 178.081 176.094 -0.285 0.000 1.058 167 V CA 2.106 64.299 62.300 -0.178 0.000 1.064 167 V CB -0.933 30.795 31.823 -0.157 0.000 0.675 167 V HN 0.915 nan 8.190 nan 0.000 0.461 168 E N 0.615 120.550 120.200 -0.440 0.000 2.204 168 E HA 0.185 4.534 4.350 -0.001 0.000 0.195 168 E C 1.314 177.771 176.600 -0.238 0.000 0.990 168 E CA 0.601 56.628 56.400 -0.621 0.000 0.821 168 E CB -0.236 29.155 29.700 -0.515 0.000 0.750 168 E HN 0.629 nan 8.360 nan 0.000 0.477 169 G N 1.700 110.421 108.800 -0.131 0.000 2.855 169 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.352 169 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.352 169 G C -2.533 172.347 174.900 -0.035 0.000 1.415 169 G CA -0.792 44.275 45.100 -0.055 0.000 0.871 169 G HN -0.010 nan 8.290 nan 0.000 0.543 170 P HA 0.137 nan 4.420 nan 0.000 0.264 170 P C 1.376 178.680 177.300 0.008 0.000 1.179 170 P CA 0.699 63.801 63.100 0.002 0.000 0.763 170 P CB 0.855 32.561 31.700 0.010 0.000 0.806 171 S N 3.511 119.216 115.700 0.008 0.000 2.392 171 S HA -0.289 4.180 4.470 -0.001 0.000 0.225 171 S C 1.522 176.135 174.600 0.021 0.000 1.041 171 S CA 1.816 60.022 58.200 0.010 0.000 1.100 171 S CB -1.224 61.983 63.200 0.011 0.000 1.029 171 S HN 0.689 nan 8.310 nan 0.000 0.424 172 E N 1.069 121.282 120.200 0.022 0.000 2.516 172 E HA -0.040 4.309 4.350 -0.001 0.000 0.199 172 E C 1.191 177.811 176.600 0.033 0.000 1.069 172 E CA 0.592 57.007 56.400 0.026 0.000 0.876 172 E CB -0.445 29.266 29.700 0.019 0.000 0.843 172 E HN 0.463 nan 8.360 nan 0.000 0.530 173 N N 0.615 119.338 118.700 0.037 0.000 2.457 173 N HA -0.040 4.699 4.740 -0.001 0.000 0.180 173 N C 1.576 177.134 175.510 0.081 0.000 1.050 173 N CA 0.394 53.471 53.050 0.044 0.000 0.906 173 N CB 0.339 38.847 38.487 0.036 0.000 0.968 173 N HN 0.092 nan 8.380 nan 0.000 0.445 174 V N 0.588 120.567 119.914 0.108 0.000 2.379 174 V HA -0.115 4.004 4.120 -0.001 0.000 0.245 174 V C 2.447 178.644 176.094 0.172 0.000 1.044 174 V CA 1.273 63.695 62.300 0.204 0.000 1.036 174 V CB -0.214 31.680 31.823 0.118 0.000 0.664 174 V HN 0.172 nan 8.190 nan 0.000 0.453 175 R N -0.041 120.512 120.500 0.089 0.000 2.070 175 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 175 R C 2.504 178.828 176.300 0.041 0.000 1.138 175 R CA 1.714 57.850 56.100 0.060 0.000 0.936 175 R CB -0.242 30.079 30.300 0.037 0.000 0.839 175 R HN 0.326 nan 8.270 nan 0.000 0.429 176 K N 0.041 120.458 120.400 0.029 0.000 2.057 176 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 176 K C 0.161 176.754 176.600 -0.012 0.000 1.050 176 K CA 0.277 56.570 56.287 0.009 0.000 0.935 176 K CB -0.350 32.156 32.500 0.010 0.000 0.715 176 K HN 0.022 nan 8.250 nan 0.000 0.439 177 L N 2.575 123.787 121.223 -0.018 0.000 2.776 177 L HA -0.117 4.222 4.340 -0.001 0.000 0.283 177 L C 0.434 177.233 176.870 -0.119 0.000 1.194 177 L CA 0.890 55.684 54.840 -0.077 0.000 0.947 177 L CB -0.600 41.376 42.059 -0.139 0.000 1.255 177 L HN 0.035 nan 8.230 nan 0.000 0.481 178 S N 4.286 119.930 115.700 -0.093 0.000 2.549 178 S HA 0.167 4.636 4.470 -0.001 0.000 0.279 178 S C 1.517 176.039 174.600 -0.130 0.000 1.321 178 S CA -0.053 58.093 58.200 -0.089 0.000 1.054 178 S CB 0.568 63.736 63.200 -0.054 0.000 0.899 178 S HN 0.710 nan 8.310 nan 0.000 0.497 179 R N 3.646 124.073 120.500 -0.122 0.000 2.193 179 R HA 0.006 4.345 4.340 -0.001 0.000 0.229 179 R C 1.840 178.077 176.300 -0.104 0.000 1.110 179 R CA 1.683 57.702 56.100 -0.134 0.000 0.988 179 R CB -0.738 29.504 30.300 -0.097 0.000 0.871 179 R HN 0.559 nan 8.270 nan 0.000 0.458 180 A N 1.128 123.902 122.820 -0.076 0.000 2.016 180 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 180 A C 1.162 178.721 177.584 -0.042 0.000 1.162 180 A CA 1.113 53.118 52.037 -0.054 0.000 0.662 180 A CB -0.129 18.848 19.000 -0.039 0.000 0.812 180 A HN 0.303 nan 8.150 nan 0.000 0.450 181 D N 0.460 120.830 120.400 -0.050 0.000 2.183 181 D HA -0.075 4.564 4.640 -0.001 0.000 0.203 181 D C 1.841 178.142 176.300 0.003 0.000 0.969 181 D CA 0.823 54.811 54.000 -0.021 0.000 0.842 181 D CB -0.305 40.470 40.800 -0.041 0.000 0.957 181 D HN 0.479 nan 8.370 nan 0.000 0.484 182 L N 0.691 121.879 121.223 -0.059 0.000 2.141 182 L HA -0.113 4.226 4.340 -0.001 0.000 0.209 182 L C 2.346 179.240 176.870 0.040 0.000 1.094 182 L CA 1.064 55.890 54.840 -0.023 0.000 0.763 182 L CB -0.937 41.053 42.059 -0.115 0.000 0.908 182 L HN 0.010 nan 8.230 nan 0.000 0.437 183 T N -0.448 114.097 114.554 -0.014 0.000 2.569 183 T HA -0.194 4.155 4.350 -0.001 0.000 0.263 183 T C 1.673 176.369 174.700 -0.007 0.000 1.074 183 T CA 1.511 63.592 62.100 -0.032 0.000 1.176 183 T CB -0.368 68.470 68.868 -0.051 0.000 0.863 183 T HN 0.384 nan 8.240 nan 0.000 0.410 184 E N 0.304 120.510 120.200 0.009 0.000 2.065 184 E HA -0.242 4.107 4.350 -0.001 0.000 0.201 184 E C 1.968 178.595 176.600 0.045 0.000 1.016 184 E CA 1.657 58.063 56.400 0.010 0.000 0.818 184 E CB -0.505 29.208 29.700 0.022 0.000 0.749 184 E HN 0.504 nan 8.360 nan 0.000 0.453 185 Y N 1.578 121.901 120.300 0.039 0.000 1.956 185 Y HA -0.349 4.200 4.550 -0.001 0.000 0.258 185 Y C 2.299 178.305 175.900 0.177 0.000 1.152 185 Y CA 2.076 60.283 58.100 0.177 0.000 1.093 185 Y CB -0.807 37.748 38.460 0.157 0.000 0.945 185 Y HN -0.067 nan 8.280 nan 0.000 0.488 186 L N -0.587 120.673 121.223 0.061 0.000 1.963 186 L HA -0.365 3.974 4.340 -0.001 0.000 0.220 186 L C 2.743 179.554 176.870 -0.098 0.000 1.076 186 L CA 2.222 56.978 54.840 -0.140 0.000 0.772 186 L CB -1.308 40.614 42.059 -0.229 0.000 0.892 186 L HN 0.205 nan 8.230 nan 0.000 0.435 187 S N -0.938 114.700 115.700 -0.102 0.000 2.389 187 S HA -0.259 4.210 4.470 -0.001 0.000 0.231 187 S C 2.042 176.568 174.600 -0.123 0.000 1.052 187 S CA 1.727 59.863 58.200 -0.106 0.000 1.053 187 S CB -0.269 62.870 63.200 -0.103 0.000 0.886 187 S HN 0.336 nan 8.310 nan 0.000 0.456 188 R N -0.582 119.789 120.500 -0.215 0.000 2.153 188 R HA 0.065 4.404 4.340 -0.001 0.000 0.218 188 R C 1.659 177.695 176.300 -0.441 0.000 1.072 188 R CA 1.122 57.007 56.100 -0.358 0.000 0.990 188 R CB -0.212 29.759 30.300 -0.548 0.000 0.889 188 R HN 0.595 nan 8.270 nan 0.000 0.452 189 H N -2.130 116.826 119.070 -0.189 0.000 2.874 189 H HA 0.106 4.661 4.556 -0.001 0.000 0.264 189 H C 0.749 175.997 175.328 -0.133 0.000 1.007 189 H CA 0.207 56.107 56.048 -0.248 0.000 1.207 189 H CB 0.458 29.926 29.762 -0.489 0.000 1.487 189 H HN 0.149 nan 8.280 nan 0.000 0.505 190 Y N 2.680 122.907 120.300 -0.121 0.000 2.490 190 Y HA 0.020 4.569 4.550 -0.001 0.000 0.281 190 Y C 0.950 176.823 175.900 -0.045 0.000 1.174 190 Y CA -0.209 57.849 58.100 -0.070 0.000 1.295 190 Y CB 0.168 38.595 38.460 -0.054 0.000 1.062 190 Y HN 0.061 nan 8.280 nan 0.000 0.522 191 K N 0.895 121.328 120.400 0.056 0.000 2.395 191 K HA 0.393 4.712 4.320 -0.001 0.000 0.283 191 K C 0.408 177.014 176.600 0.011 0.000 1.068 191 K CA 0.084 56.394 56.287 0.040 0.000 1.039 191 K CB 0.612 33.125 32.500 0.021 0.000 0.924 191 K HN 0.044 nan 8.250 nan 0.000 0.468 192 A N 5.117 127.949 122.820 0.020 0.000 2.409 192 A HA 0.127 4.447 4.320 -0.001 0.000 0.246 192 A C -0.925 176.660 177.584 0.002 0.000 1.099 192 A CA -1.279 50.759 52.037 0.001 0.000 0.789 192 A CB -0.274 18.730 19.000 0.007 0.000 1.053 192 A HN 0.710 nan 8.150 nan 0.000 0.503 193 P HA -0.238 nan 4.420 nan 0.000 0.219 193 P C 1.185 178.480 177.300 -0.008 0.000 1.144 193 P CA 1.193 64.290 63.100 -0.005 0.000 0.806 193 P CB -0.140 31.559 31.700 -0.001 0.000 0.771 194 R N -0.388 120.100 120.500 -0.019 0.000 2.154 194 R HA -0.123 4.216 4.340 -0.001 0.000 0.236 194 R C 1.639 177.917 176.300 -0.037 0.000 1.121 194 R CA 1.076 57.154 56.100 -0.037 0.000 0.915 194 R CB -1.619 28.627 30.300 -0.089 0.000 0.856 194 R HN 0.328 nan 8.270 nan 0.000 0.431 195 M N 1.239 120.812 119.600 -0.046 0.000 2.246 195 M HA 0.004 4.483 4.480 -0.001 0.000 0.327 195 M C 0.036 176.342 176.300 0.010 0.000 1.090 195 M CA 0.684 55.971 55.300 -0.021 0.000 1.087 195 M CB 0.269 32.866 32.600 -0.006 0.000 1.587 195 M HN -0.120 nan 8.290 nan 0.000 0.444 196 V N 3.656 123.597 119.914 0.046 0.000 2.760 196 V HA 0.393 4.513 4.120 -0.001 0.000 0.309 196 V C -0.784 175.359 176.094 0.082 0.000 1.077 196 V CA -0.913 61.410 62.300 0.038 0.000 0.910 196 V CB 2.693 34.517 31.823 0.001 0.000 1.008 196 V HN 0.646 nan 8.190 nan 0.000 0.424 197 L N 5.108 126.358 121.223 0.045 0.000 2.277 197 L HA 0.868 5.207 4.340 -0.001 0.000 0.284 197 L C 0.033 176.912 176.870 0.014 0.000 1.028 197 L CA 0.158 55.032 54.840 0.058 0.000 0.835 197 L CB 0.501 42.574 42.059 0.023 0.000 1.215 197 L HN 0.845 nan 8.230 nan 0.000 0.425 198 A N 4.413 127.239 122.820 0.010 0.000 2.387 198 A HA 1.039 5.358 4.320 -0.001 0.000 0.303 198 A C -0.905 176.644 177.584 -0.058 0.000 1.145 198 A CA 0.011 51.991 52.037 -0.095 0.000 0.801 198 A CB 1.827 20.635 19.000 -0.320 0.000 1.342 198 A HN 1.215 nan 8.150 nan 0.000 0.440 199 A N -1.247 121.527 122.820 -0.077 0.000 2.583 199 A HA 0.835 5.154 4.320 -0.001 0.000 0.292 199 A C -0.693 176.870 177.584 -0.036 0.000 1.045 199 A CA 0.160 52.177 52.037 -0.034 0.000 0.672 199 A CB 0.274 19.280 19.000 0.010 0.000 1.283 199 A HN 2.617 nan 8.150 nan 0.000 0.419 200 A N -0.368 122.440 122.820 -0.020 0.000 2.527 200 A HA 1.117 5.436 4.320 -0.001 0.000 0.293 200 A C 0.592 178.177 177.584 0.001 0.000 1.117 200 A CA 0.308 52.333 52.037 -0.020 0.000 0.723 200 A CB 0.998 19.972 19.000 -0.044 0.000 1.313 200 A HN 2.978 nan 8.150 nan 0.000 0.411 201 G N -0.272 108.529 108.800 0.001 0.000 2.456 201 G HA2 0.337 4.296 3.960 -0.001 0.000 0.204 201 G HA3 0.337 4.296 3.960 -0.001 0.000 0.204 201 G C 0.831 175.738 174.900 0.010 0.000 1.193 201 G CA 0.388 45.493 45.100 0.008 0.000 1.220 201 G HN 1.952 nan 8.290 nan 0.000 0.565 202 G N 0.288 109.096 108.800 0.014 0.000 3.141 202 G HA2 0.507 4.466 3.960 -0.001 0.000 0.218 202 G HA3 0.507 4.466 3.960 -0.001 0.000 0.218 202 G C 0.794 175.702 174.900 0.013 0.000 1.170 202 G CA 0.407 45.515 45.100 0.013 0.000 0.769 202 G HN 0.623 nan 8.290 nan 0.000 0.546 203 L N 0.113 121.344 121.223 0.014 0.000 2.456 203 L HA 0.381 4.720 4.340 -0.001 0.000 0.257 203 L C 0.470 177.351 176.870 0.018 0.000 1.162 203 L CA -0.653 54.194 54.840 0.011 0.000 0.808 203 L CB 1.146 43.209 42.059 0.006 0.000 1.136 203 L HN 0.110 nan 8.230 nan 0.000 0.466 204 E N -0.125 120.083 120.200 0.013 0.000 2.134 204 E HA 0.044 4.394 4.350 -0.001 0.000 0.278 204 E C 0.475 177.092 176.600 0.028 0.000 0.959 204 E CA -0.538 55.879 56.400 0.028 0.000 0.783 204 E CB 1.046 30.757 29.700 0.019 0.000 1.095 204 E HN 0.591 nan 8.360 nan 0.000 0.399 205 H N 5.580 124.639 119.070 -0.019 0.000 2.321 205 H HA -0.220 4.336 4.556 -0.001 0.000 0.295 205 H C 2.073 177.389 175.328 -0.020 0.000 1.102 205 H CA 2.646 58.681 56.048 -0.023 0.000 1.266 205 H CB 0.240 29.985 29.762 -0.028 0.000 1.363 205 H HN 0.568 nan 8.280 nan 0.000 0.492 206 R N 0.589 121.113 120.500 0.040 0.000 2.134 206 R HA -0.263 4.076 4.340 -0.001 0.000 0.248 206 R C 2.386 178.645 176.300 -0.069 0.000 1.143 206 R CA 2.465 58.566 56.100 0.002 0.000 0.957 206 R CB -0.557 29.759 30.300 0.026 0.000 0.867 206 R HN 0.667 nan 8.270 nan 0.000 0.441 207 Q N -0.278 119.483 119.800 -0.066 0.000 2.123 207 Q HA -0.125 4.214 4.340 -0.001 0.000 0.199 207 Q C 2.152 178.091 176.000 -0.101 0.000 0.966 207 Q CA 0.768 56.532 55.803 -0.064 0.000 0.845 207 Q CB -0.031 28.685 28.738 -0.037 0.000 0.907 207 Q HN 0.248 nan 8.270 nan 0.000 0.439 208 L N 1.125 122.255 121.223 -0.156 0.000 1.956 208 L HA -0.215 4.124 4.340 -0.001 0.000 0.216 208 L C 2.335 179.087 176.870 -0.197 0.000 1.073 208 L CA 1.644 56.375 54.840 -0.182 0.000 0.762 208 L CB -1.513 40.391 42.059 -0.258 0.000 0.889 208 L HN 0.437 nan 8.230 nan 0.000 0.433 209 L N 0.125 121.167 121.223 -0.302 0.000 2.011 209 L HA -0.320 4.020 4.340 -0.001 0.000 0.225 209 L C 2.294 179.096 176.870 -0.115 0.000 1.084 209 L CA 2.340 57.056 54.840 -0.206 0.000 0.791 209 L CB -1.225 40.731 42.059 -0.172 0.000 0.898 209 L HN 0.414 nan 8.230 nan 0.000 0.440 210 D N -0.824 119.519 120.400 -0.096 0.000 2.084 210 D HA -0.179 4.461 4.640 -0.001 0.000 0.194 210 D C 2.277 178.539 176.300 -0.062 0.000 0.990 210 D CA 1.145 55.107 54.000 -0.063 0.000 0.826 210 D CB -0.471 40.302 40.800 -0.045 0.000 0.971 210 D HN 0.236 nan 8.370 nan 0.000 0.453 211 L N 1.331 122.516 121.223 -0.064 0.000 2.137 211 L HA -0.070 4.269 4.340 -0.001 0.000 0.213 211 L C 0.665 177.496 176.870 -0.066 0.000 1.085 211 L CA 0.611 55.420 54.840 -0.051 0.000 0.760 211 L CB -1.567 40.467 42.059 -0.043 0.000 0.893 211 L HN -0.124 nan 8.230 nan 0.000 0.434 212 A N 1.648 124.417 122.820 -0.085 0.000 2.524 212 A HA -0.004 4.316 4.320 -0.001 0.000 0.271 212 A C 0.385 177.866 177.584 -0.172 0.000 1.097 212 A CA -0.272 51.701 52.037 -0.106 0.000 0.791 212 A CB -0.460 18.483 19.000 -0.096 0.000 1.028 212 A HN 0.446 nan 8.150 nan 0.000 0.518 213 Q N 2.779 122.429 119.800 -0.250 0.000 2.283 213 Q HA 0.001 4.340 4.340 -0.001 0.000 0.269 213 Q C -0.424 175.081 176.000 -0.825 0.000 1.187 213 Q CA 0.636 56.060 55.803 -0.632 0.000 0.922 213 Q CB -0.208 28.157 28.738 -0.621 0.000 1.323 213 Q HN 0.634 nan 8.270 nan 0.000 0.432 214 K N 3.683 123.763 120.400 -0.533 0.000 2.121 214 K HA 0.078 4.397 4.320 -0.001 0.000 0.235 214 K C 0.162 176.719 176.600 -0.072 0.000 1.200 214 K CA -0.179 55.965 56.287 -0.237 0.000 1.115 214 K CB 0.136 32.577 32.500 -0.099 0.000 1.474 214 K HN 0.441 nan 8.250 nan 0.000 0.295 215 H N 0.230 119.315 119.070 0.025 0.000 2.481 215 H HA 0.229 4.785 4.556 -0.001 0.000 0.291 215 H C -0.292 175.105 175.328 0.115 0.000 1.009 215 H CA 0.188 56.275 56.048 0.064 0.000 1.282 215 H CB 0.361 30.181 29.762 0.096 0.000 1.457 215 H HN 0.257 nan 8.280 nan 0.000 0.525 216 F N 0.198 120.200 119.950 0.088 0.000 2.601 216 F HA 0.459 4.986 4.527 -0.001 0.000 0.309 216 F C -0.188 175.619 175.800 0.013 0.000 1.089 216 F CA -0.551 57.473 58.000 0.041 0.000 0.940 216 F CB 2.071 41.090 39.000 0.032 0.000 1.273 216 F HN -0.182 nan 8.300 nan 0.000 0.450 217 S N 0.309 116.072 115.700 0.105 0.000 2.806 217 S HA 0.662 5.131 4.470 -0.001 0.000 0.315 217 S C -0.310 174.344 174.600 0.091 0.000 1.127 217 S CA -0.726 57.506 58.200 0.053 0.000 0.918 217 S CB 1.548 64.717 63.200 -0.053 0.000 1.240 217 S HN 0.882 nan 8.310 nan 0.000 0.552 218 G N 0.852 109.675 108.800 0.038 0.000 2.389 218 G HA2 0.361 4.321 3.960 -0.001 0.000 0.287 218 G HA3 0.361 4.321 3.960 -0.001 0.000 0.287 218 G C -0.249 174.667 174.900 0.025 0.000 1.126 218 G CA -0.156 44.962 45.100 0.031 0.000 1.073 218 G HN 0.429 nan 8.290 nan 0.000 0.429 219 L N 3.022 124.274 121.223 0.049 0.000 2.919 219 L HA 0.309 4.648 4.340 -0.001 0.000 0.242 219 L C 0.736 177.618 176.870 0.019 0.000 1.366 219 L CA 0.216 55.082 54.840 0.044 0.000 1.212 219 L CB -0.910 41.198 42.059 0.081 0.000 1.604 219 L HN 0.351 nan 8.230 nan 0.000 0.433 220 S N -1.430 114.273 115.700 0.004 0.000 2.806 220 S HA 0.786 5.255 4.470 -0.001 0.000 0.315 220 S C 0.244 174.837 174.600 -0.012 0.000 1.127 220 S CA -0.345 57.855 58.200 0.000 0.000 0.918 220 S CB 1.304 64.504 63.200 0.000 0.000 1.240 220 S HN 0.403 nan 8.310 nan 0.000 0.552 221 G N 0.564 109.361 108.800 -0.004 0.000 2.614 221 G HA2 0.338 4.297 3.960 -0.001 0.000 0.239 221 G HA3 0.338 4.297 3.960 -0.001 0.000 0.239 221 G C 0.660 175.502 174.900 -0.095 0.000 1.240 221 G CA 0.001 45.094 45.100 -0.010 0.000 0.842 221 G HN 0.709 nan 8.290 nan 0.000 0.584 222 T N -1.893 112.521 114.554 -0.234 0.000 3.069 222 T HA 0.308 4.657 4.350 -0.001 0.000 0.252 222 T C 0.069 174.330 174.700 -0.732 0.000 1.053 222 T CA 0.336 62.104 62.100 -0.554 0.000 0.964 222 T CB -0.064 68.306 68.868 -0.830 0.000 1.005 222 T HN 0.398 nan 8.240 nan 0.000 0.532 223 Y N 0.194 120.502 120.300 0.014 0.000 2.876 223 Y HA 0.493 5.042 4.550 -0.002 0.000 0.317 223 Y C 1.115 177.026 175.900 0.019 0.000 1.369 223 Y CA -1.985 56.124 58.100 0.015 0.000 1.101 223 Y CB 0.255 38.723 38.460 0.013 0.000 1.346 223 Y HN -0.160 nan 8.280 nan 0.000 0.505 224 D N 0.332 120.860 120.400 0.212 0.000 2.269 224 D HA -0.137 4.502 4.640 -0.001 0.000 0.208 224 D C 1.560 177.920 176.300 0.099 0.000 0.963 224 D CA 1.147 55.218 54.000 0.119 0.000 0.864 224 D CB 0.143 40.998 40.800 0.091 0.000 0.936 224 D HN 0.738 nan 8.370 nan 0.000 0.505 225 E N 0.246 120.514 120.200 0.113 0.000 2.187 225 E HA -0.232 4.117 4.350 -0.001 0.000 0.199 225 E C 1.534 178.178 176.600 0.073 0.000 1.004 225 E CA 1.552 58.002 56.400 0.083 0.000 0.813 225 E CB -0.057 29.694 29.700 0.085 0.000 0.736 225 E HN 0.210 nan 8.360 nan 0.000 0.468 226 D N -0.356 120.090 120.400 0.077 0.000 2.149 226 D HA -0.088 4.551 4.640 -0.001 0.000 0.201 226 D C 1.806 178.144 176.300 0.064 0.000 0.972 226 D CA 1.274 55.311 54.000 0.062 0.000 0.835 226 D CB -0.339 40.492 40.800 0.051 0.000 0.966 226 D HN 0.220 nan 8.370 nan 0.000 0.476 227 A N 0.628 123.487 122.820 0.066 0.000 2.104 227 A HA -0.160 4.160 4.320 -0.001 0.000 0.223 227 A C 1.358 178.980 177.584 0.064 0.000 1.164 227 A CA 1.314 53.390 52.037 0.064 0.000 0.659 227 A CB -1.349 17.689 19.000 0.063 0.000 0.808 227 A HN 0.393 nan 8.150 nan 0.000 0.465 228 V N -1.224 118.727 119.914 0.061 0.000 2.536 228 V HA 0.184 4.303 4.120 -0.001 0.000 0.287 228 V C -2.373 173.763 176.094 0.070 0.000 0.979 228 V CA -1.715 60.621 62.300 0.060 0.000 1.161 228 V CB -0.948 30.908 31.823 0.056 0.000 0.915 228 V HN 0.315 nan 8.190 nan 0.000 0.467 229 P HA 0.064 nan 4.420 nan 0.000 0.255 229 P C 1.014 178.365 177.300 0.086 0.000 1.173 229 P CA 0.456 63.604 63.100 0.079 0.000 0.780 229 P CB 0.396 32.140 31.700 0.073 0.000 0.758 230 T N 2.410 117.032 114.554 0.113 0.000 3.023 230 T HA -0.016 4.333 4.350 -0.001 0.000 0.266 230 T C 0.994 175.740 174.700 0.078 0.000 1.093 230 T CA 0.783 62.966 62.100 0.138 0.000 1.129 230 T CB -0.324 68.691 68.868 0.245 0.000 0.899 230 T HN 0.347 nan 8.240 nan 0.000 0.491 231 L N 2.490 123.761 121.223 0.081 0.000 2.466 231 L HA 0.395 4.734 4.340 -0.001 0.000 0.248 231 L C -0.147 176.752 176.870 0.048 0.000 1.240 231 L CA -0.618 54.245 54.840 0.038 0.000 1.180 231 L CB -0.540 41.574 42.059 0.092 0.000 1.413 231 L HN -0.067 nan 8.230 nan 0.000 0.406 232 S N 0.673 116.390 115.700 0.027 0.000 2.513 232 S HA 0.472 4.942 4.470 -0.001 0.000 0.276 232 S C -2.207 172.421 174.600 0.047 0.000 1.254 232 S CA -1.376 56.850 58.200 0.043 0.000 1.053 232 S CB 0.355 63.576 63.200 0.035 0.000 0.958 232 S HN 0.238 nan 8.310 nan 0.000 0.491 233 P HA 0.019 nan 4.420 nan 0.000 0.266 233 P C -0.830 176.519 177.300 0.082 0.000 1.180 233 P CA -0.170 62.994 63.100 0.105 0.000 0.765 233 P CB 0.198 31.980 31.700 0.136 0.000 0.806 234 C N 3.683 123.028 119.300 0.075 0.000 2.301 234 C HA 0.325 4.784 4.460 -0.001 0.000 0.323 234 C C 0.810 175.789 174.990 -0.018 0.000 1.265 234 C CA -0.643 58.405 59.018 0.050 0.000 1.503 234 C CB -0.317 27.483 27.740 0.100 0.000 2.195 234 C HN 0.624 nan 8.230 nan 0.000 0.477 235 R N 2.814 123.336 120.500 0.037 0.000 2.504 235 R HA 0.024 4.363 4.340 -0.001 0.000 0.291 235 R C -1.110 175.148 176.300 -0.069 0.000 0.974 235 R CA 0.546 56.684 56.100 0.063 0.000 1.077 235 R CB 0.158 30.494 30.300 0.060 0.000 0.926 235 R HN 0.572 nan 8.270 nan 0.000 0.407 236 F N 3.257 123.155 119.950 -0.087 0.000 2.472 236 F HA 0.162 4.688 4.527 -0.001 0.000 0.364 236 F C 0.403 176.115 175.800 -0.147 0.000 1.090 236 F CA 0.556 58.453 58.000 -0.170 0.000 1.188 236 F CB 1.535 40.458 39.000 -0.128 0.000 1.105 236 F HN 0.438 nan 8.300 nan 0.000 0.536 237 T N 2.696 117.198 114.554 -0.085 0.000 2.881 237 T HA 0.447 4.796 4.350 -0.001 0.000 0.291 237 T C 0.171 174.837 174.700 -0.057 0.000 0.990 237 T CA -0.865 61.204 62.100 -0.052 0.000 0.976 237 T CB 1.478 70.308 68.868 -0.064 0.000 0.970 237 T HN 0.749 nan 8.240 nan 0.000 0.438 238 G N 2.274 111.059 108.800 -0.026 0.000 2.663 238 G HA2 0.498 4.457 3.960 -0.001 0.000 0.320 238 G HA3 0.498 4.457 3.960 -0.001 0.000 0.320 238 G C 0.130 174.967 174.900 -0.106 0.000 0.937 238 G CA -0.358 44.744 45.100 0.003 0.000 1.332 238 G HN 0.757 nan 8.290 nan 0.000 0.461 239 S N 1.423 117.067 115.700 -0.094 0.000 2.704 239 S HA 0.751 5.220 4.470 -0.001 0.000 0.296 239 S C -0.739 173.829 174.600 -0.052 0.000 1.138 239 S CA -0.796 57.288 58.200 -0.194 0.000 0.875 239 S CB 2.402 65.530 63.200 -0.120 0.000 1.151 239 S HN 0.574 nan 8.310 nan 0.000 0.500 240 Q N 0.041 119.821 119.800 -0.032 0.000 2.433 240 Q HA 0.698 5.037 4.340 -0.001 0.000 0.279 240 Q C -1.814 174.200 176.000 0.025 0.000 1.105 240 Q CA -0.924 54.931 55.803 0.088 0.000 0.815 240 Q CB 1.972 30.831 28.738 0.202 0.000 1.403 240 Q HN 0.812 nan 8.270 nan 0.000 0.435 241 I N 2.470 123.062 120.570 0.037 0.000 2.439 241 I HA 0.400 4.570 4.170 -0.001 0.000 0.283 241 I C -1.618 174.519 176.117 0.033 0.000 1.023 241 I CA -0.582 60.699 61.300 -0.031 0.000 1.100 241 I CB 0.912 38.834 38.000 -0.129 0.000 1.238 241 I HN 0.677 nan 8.210 nan 0.000 0.445 242 C N 6.514 125.834 119.300 0.033 0.000 2.264 242 C HA 0.424 4.883 4.460 -0.001 0.000 0.322 242 C C -0.292 174.761 174.990 0.105 0.000 1.210 242 C CA -0.376 58.694 59.018 0.087 0.000 1.539 242 C CB -0.268 27.514 27.740 0.070 0.000 2.167 242 C HN 0.608 nan 8.230 nan 0.000 0.463 243 H N 3.664 122.742 119.070 0.014 0.000 2.683 243 H HA 0.363 4.919 4.556 -0.001 0.000 0.270 243 H C 0.105 175.277 175.328 -0.259 0.000 1.201 243 H CA -0.227 55.783 56.048 -0.063 0.000 1.277 243 H CB 0.179 30.036 29.762 0.157 0.000 1.400 243 H HN 0.664 nan 8.280 nan 0.000 0.504 244 R N 3.265 123.738 120.500 -0.046 0.000 2.234 244 R HA 0.200 4.539 4.340 -0.001 0.000 0.324 244 R C -0.518 175.632 176.300 -0.249 0.000 1.054 244 R CA -0.126 55.875 56.100 -0.165 0.000 0.912 244 R CB 0.477 30.749 30.300 -0.046 0.000 1.030 244 R HN 0.545 nan 8.270 nan 0.000 0.455 245 E N 4.072 124.054 120.200 -0.364 0.000 3.386 245 E HA 0.045 4.394 4.350 -0.001 0.000 0.236 245 E C -0.716 175.811 176.600 -0.122 0.000 1.227 245 E CA -0.172 56.061 56.400 -0.278 0.000 0.970 245 E CB 0.923 30.379 29.700 -0.407 0.000 1.343 245 E HN 0.711 nan 8.360 nan 0.000 0.397 246 D N 0.507 120.861 120.400 -0.077 0.000 2.369 246 D HA -0.174 4.466 4.640 -0.001 0.000 0.213 246 D C 1.746 178.027 176.300 -0.031 0.000 0.982 246 D CA 1.464 55.433 54.000 -0.051 0.000 0.931 246 D CB 0.200 40.968 40.800 -0.054 0.000 0.889 246 D HN 0.565 nan 8.370 nan 0.000 0.487 247 G N -0.528 108.263 108.800 -0.015 0.000 2.421 247 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.217 247 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.217 247 G C 0.633 175.555 174.900 0.037 0.000 1.143 247 G CA -0.039 45.068 45.100 0.011 0.000 0.784 247 G HN 0.194 nan 8.290 nan 0.000 0.541 248 L N 0.610 121.870 121.223 0.063 0.000 2.395 248 L HA 0.201 4.540 4.340 -0.001 0.000 0.269 248 L C -1.315 175.611 176.870 0.093 0.000 1.133 248 L CA -1.279 53.626 54.840 0.107 0.000 0.812 248 L CB 1.495 43.674 42.059 0.201 0.000 1.125 248 L HN -0.019 nan 8.230 nan 0.000 0.452 249 P HA 0.083 nan 4.420 nan 0.000 0.220 249 P C 0.263 177.632 177.300 0.114 0.000 1.152 249 P CA 0.984 64.138 63.100 0.089 0.000 0.812 249 P CB 0.551 32.298 31.700 0.078 0.000 0.792 250 L N -2.235 119.072 121.223 0.141 0.000 2.171 250 L HA 0.779 5.118 4.340 -0.001 0.000 0.253 250 L C -0.544 176.428 176.870 0.170 0.000 1.054 250 L CA -1.499 53.421 54.840 0.133 0.000 0.927 250 L CB 1.423 43.539 42.059 0.096 0.000 1.513 250 L HN -0.290 nan 8.230 nan 0.000 0.471 251 A N -0.663 122.227 122.820 0.116 0.000 2.398 251 A HA 0.668 4.987 4.320 -0.001 0.000 0.301 251 A C -1.674 175.908 177.584 -0.004 0.000 1.041 251 A CA -0.366 51.757 52.037 0.144 0.000 0.711 251 A CB 0.811 19.891 19.000 0.134 0.000 1.240 251 A HN 0.715 nan 8.150 nan 0.000 0.420 252 H N 0.268 119.371 119.070 0.055 0.000 2.476 252 H HA 0.605 5.160 4.556 -0.001 0.000 0.328 252 H C -0.707 174.560 175.328 -0.101 0.000 1.073 252 H CA -0.149 55.893 56.048 -0.011 0.000 1.229 252 H CB 1.774 31.597 29.762 0.101 0.000 1.432 252 H HN 0.366 nan 8.280 nan 0.000 0.477 253 V N 2.506 122.235 119.914 -0.309 0.000 2.525 253 V HA 0.638 4.757 4.120 -0.001 0.000 0.299 253 V C -0.529 175.380 176.094 -0.309 0.000 1.034 253 V CA -0.811 61.221 62.300 -0.447 0.000 0.863 253 V CB 1.587 32.745 31.823 -1.109 0.000 0.999 253 V HN 0.923 nan 8.190 nan 0.000 0.423 254 A N 6.258 129.018 122.820 -0.100 0.000 2.310 254 A HA 0.845 5.164 4.320 -0.001 0.000 0.304 254 A C -0.840 176.805 177.584 0.100 0.000 1.231 254 A CA -0.401 51.620 52.037 -0.026 0.000 0.799 254 A CB 0.766 19.549 19.000 -0.361 0.000 1.162 254 A HN 0.892 nan 8.150 nan 0.000 0.486 255 I N 2.457 123.154 120.570 0.213 0.000 2.433 255 I HA 0.788 4.957 4.170 -0.001 0.000 0.292 255 I C -0.278 176.059 176.117 0.366 0.000 1.001 255 I CA -0.518 60.946 61.300 0.274 0.000 1.119 255 I CB 1.616 39.791 38.000 0.292 0.000 1.289 255 I HN 0.731 nan 8.210 nan 0.000 0.438 256 A N 6.747 129.738 122.820 0.285 0.000 2.515 256 A HA 0.762 5.081 4.320 -0.001 0.000 0.298 256 A C -1.553 176.060 177.584 0.048 0.000 1.059 256 A CA -0.534 51.617 52.037 0.191 0.000 0.698 256 A CB 1.920 21.020 19.000 0.167 0.000 1.289 256 A HN 0.592 nan 8.150 nan 0.000 0.404 257 V N 0.111 119.957 119.914 -0.112 0.000 2.483 257 V HA 0.551 4.670 4.120 -0.001 0.000 0.297 257 V C -0.297 175.686 176.094 -0.185 0.000 1.027 257 V CA -0.930 61.255 62.300 -0.192 0.000 0.855 257 V CB 0.800 32.392 31.823 -0.385 0.000 0.995 257 V HN 0.908 nan 8.190 nan 0.000 0.424 258 E N 2.519 122.687 120.200 -0.054 0.000 2.568 258 E HA 0.417 4.766 4.350 -0.001 0.000 0.262 258 E C 0.648 177.267 176.600 0.032 0.000 0.961 258 E CA 1.401 57.855 56.400 0.088 0.000 0.945 258 E CB 0.563 30.523 29.700 0.432 0.000 0.924 258 E HN 1.079 nan 8.360 nan 0.000 0.467 259 G N 2.535 111.360 108.800 0.042 0.000 2.818 259 G HA2 0.545 4.505 3.960 -0.001 0.000 0.286 259 G HA3 0.545 4.505 3.960 -0.001 0.000 0.286 259 G C -2.684 172.190 174.900 -0.043 0.000 1.364 259 G CA -1.436 43.594 45.100 -0.116 0.000 0.938 259 G HN 0.299 nan 8.290 nan 0.000 0.490 260 P HA 0.211 nan 4.420 nan 0.000 0.270 260 P C 0.819 178.093 177.300 -0.044 0.000 1.227 260 P CA 0.089 63.128 63.100 -0.102 0.000 0.788 260 P CB 0.493 32.020 31.700 -0.287 0.000 0.926 261 G N -0.460 108.385 108.800 0.076 0.000 2.525 261 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.276 261 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.276 261 G C 0.270 175.187 174.900 0.027 0.000 1.388 261 G CA -0.477 44.666 45.100 0.072 0.000 1.050 261 G HN 0.479 nan 8.290 nan 0.000 0.520 262 W N -0.018 121.317 121.300 0.059 0.000 2.358 262 W HA 0.235 4.894 4.660 -0.001 0.000 0.303 262 W C 1.772 178.270 176.519 -0.035 0.000 1.208 262 W CA 1.114 58.435 57.345 -0.039 0.000 1.274 262 W CB 0.124 29.540 29.460 -0.074 0.000 1.138 262 W HN 0.492 nan 8.180 nan 0.000 0.515 263 A N 0.218 123.221 122.820 0.305 0.000 2.271 263 A HA 0.563 4.882 4.320 -0.001 0.000 0.317 263 A C -1.205 176.545 177.584 0.276 0.000 1.245 263 A CA -0.087 52.105 52.037 0.257 0.000 0.857 263 A CB 0.405 19.540 19.000 0.224 0.000 1.175 263 A HN 0.253 nan 8.150 nan 0.000 0.512 264 H N 3.066 122.226 119.070 0.150 0.000 3.136 264 H HA 0.169 4.724 4.556 -0.001 0.000 0.313 264 H C -2.636 172.771 175.328 0.131 0.000 1.103 264 H CA -0.756 55.367 56.048 0.125 0.000 1.437 264 H CB 2.201 32.026 29.762 0.104 0.000 2.063 264 H HN 0.357 nan 8.280 nan 0.000 0.495 265 P HA -0.119 nan 4.420 nan 0.000 0.218 265 P C 0.500 177.971 177.300 0.285 0.000 1.146 265 P CA 1.402 64.646 63.100 0.239 0.000 0.820 265 P CB 0.429 32.222 31.700 0.155 0.000 0.778 266 D N -1.873 118.775 120.400 0.413 0.000 2.289 266 D HA -0.082 4.558 4.640 -0.001 0.000 0.207 266 D C 1.640 177.965 176.300 0.041 0.000 0.966 266 D CA 0.548 54.670 54.000 0.205 0.000 0.868 266 D CB -0.850 40.049 40.800 0.166 0.000 0.943 266 D HN 0.056 nan 8.370 nan 0.000 0.514 267 N N -0.141 118.600 118.700 0.068 0.000 2.515 267 N HA -0.053 4.686 4.740 -0.001 0.000 0.185 267 N C 1.031 176.574 175.510 0.056 0.000 1.109 267 N CA 0.323 53.380 53.050 0.012 0.000 0.903 267 N CB 0.337 38.870 38.487 0.078 0.000 0.969 267 N HN 0.016 nan 8.380 nan 0.000 0.450 268 V N -0.677 119.304 119.914 0.113 0.000 3.212 268 V HA 0.255 4.374 4.120 -0.001 0.000 0.244 268 V C 2.016 178.158 176.094 0.080 0.000 1.151 268 V CA 0.994 63.361 62.300 0.113 0.000 1.119 268 V CB -0.078 31.870 31.823 0.209 0.000 0.838 268 V HN 0.257 nan 8.190 nan 0.000 0.470 269 A N 0.214 123.087 122.820 0.089 0.000 1.930 269 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 269 A C 2.138 179.755 177.584 0.053 0.000 1.175 269 A CA 1.474 53.559 52.037 0.079 0.000 0.627 269 A CB -0.425 18.633 19.000 0.097 0.000 0.815 269 A HN 0.453 nan 8.150 nan 0.000 0.443 270 L N -0.725 120.510 121.223 0.019 0.000 1.956 270 L HA -0.295 4.044 4.340 -0.001 0.000 0.216 270 L C 2.968 179.850 176.870 0.019 0.000 1.073 270 L CA 1.656 56.496 54.840 -0.000 0.000 0.762 270 L CB -0.736 41.252 42.059 -0.117 0.000 0.889 270 L HN 0.381 nan 8.230 nan 0.000 0.433 271 Q N -0.161 119.642 119.800 0.005 0.000 2.047 271 Q HA -0.240 4.099 4.340 -0.001 0.000 0.211 271 Q C 2.329 178.348 176.000 0.031 0.000 1.005 271 Q CA 2.079 57.889 55.803 0.012 0.000 0.866 271 Q CB -1.055 27.676 28.738 -0.012 0.000 0.938 271 Q HN 0.440 nan 8.270 nan 0.000 0.414 272 V N 1.323 121.259 119.914 0.037 0.000 2.370 272 V HA -0.326 3.793 4.120 -0.001 0.000 0.252 272 V C 2.449 178.571 176.094 0.046 0.000 1.068 272 V CA 1.945 64.272 62.300 0.045 0.000 1.061 272 V CB -1.389 30.466 31.823 0.053 0.000 0.656 272 V HN 0.390 nan 8.190 nan 0.000 0.455 273 A N 0.957 123.802 122.820 0.042 0.000 1.865 273 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 273 A C 2.032 179.642 177.584 0.044 0.000 1.191 273 A CA 2.139 54.194 52.037 0.029 0.000 0.623 273 A CB -0.750 18.260 19.000 0.017 0.000 0.826 273 A HN 0.598 nan 8.150 nan 0.000 0.444 274 N N 0.528 119.264 118.700 0.061 0.000 2.453 274 N HA -0.043 4.696 4.740 -0.001 0.000 0.183 274 N C 1.679 177.259 175.510 0.117 0.000 1.041 274 N CA 1.164 54.273 53.050 0.098 0.000 0.900 274 N CB -0.543 38.007 38.487 0.105 0.000 0.961 274 N HN 0.516 nan 8.380 nan 0.000 0.443 275 A N 1.598 124.472 122.820 0.090 0.000 1.883 275 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 275 A C 2.248 179.898 177.584 0.110 0.000 1.186 275 A CA 0.913 53.010 52.037 0.099 0.000 0.624 275 A CB -0.628 18.415 19.000 0.071 0.000 0.822 275 A HN 0.187 nan 8.150 nan 0.000 0.444 276 I N 0.382 121.004 120.570 0.087 0.000 2.052 276 I HA -0.300 3.869 4.170 -0.001 0.000 0.235 276 I C 2.372 178.555 176.117 0.109 0.000 1.046 276 I CA 1.576 62.925 61.300 0.081 0.000 1.308 276 I CB -0.591 37.441 38.000 0.054 0.000 1.031 276 I HN 0.288 nan 8.210 nan 0.000 0.395 277 I N 0.626 121.270 120.570 0.125 0.000 2.145 277 I HA -0.242 3.927 4.170 -0.001 0.000 0.244 277 I C 1.665 177.949 176.117 0.279 0.000 1.075 277 I CA 1.704 63.114 61.300 0.184 0.000 1.332 277 I CB -2.280 35.849 38.000 0.216 0.000 1.033 277 I HN 0.634 nan 8.210 nan 0.000 0.410 278 G N 0.997 109.950 108.800 0.255 0.000 2.512 278 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.240 278 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.240 278 G C -0.251 174.761 174.900 0.186 0.000 1.246 278 G CA 0.384 45.622 45.100 0.230 0.000 0.919 278 G HN 1.021 nan 8.290 nan 0.000 0.577 279 H N -2.708 116.248 119.070 -0.190 0.000 3.064 279 H HA 0.755 5.311 4.556 -0.001 0.000 0.352 279 H C -1.163 173.788 175.328 -0.629 0.000 1.260 279 H CA -0.669 55.046 56.048 -0.555 0.000 1.160 279 H CB 1.456 31.133 29.762 -0.142 0.000 1.879 279 H HN 1.621 nan 8.280 nan 0.000 0.544 280 Y N 1.111 120.715 120.300 -1.161 0.000 2.552 280 Y HA 0.494 5.043 4.550 -0.001 0.000 0.337 280 Y C -2.127 173.157 175.900 -1.026 0.000 1.094 280 Y CA -0.768 56.529 58.100 -1.338 0.000 1.028 280 Y CB 2.363 40.350 38.460 -0.788 0.000 1.321 280 Y HN 1.008 nan 8.280 nan 0.000 0.456 281 D N 2.279 121.446 120.400 -2.055 0.000 2.756 281 D HA 0.253 4.892 4.640 -0.001 0.000 0.226 281 D C 0.406 176.259 176.300 -0.745 0.000 1.186 281 D CA -0.357 53.123 54.000 -0.866 0.000 0.845 281 D CB 2.281 42.863 40.800 -0.363 0.000 1.610 281 D HN 0.810 nan 8.370 nan 0.000 0.465 282 C N 0.661 119.822 119.300 -0.232 0.000 2.406 282 C HA -0.207 4.252 4.460 -0.001 0.000 0.277 282 C C 2.110 177.048 174.990 -0.087 0.000 1.158 282 C CA 2.250 61.221 59.018 -0.079 0.000 1.857 282 C CB -1.404 26.332 27.740 -0.005 0.000 2.175 282 C HN 0.742 nan 8.230 nan 0.000 0.482 283 T N -4.849 109.664 114.554 -0.068 0.000 3.092 283 T HA 0.195 4.545 4.350 -0.001 0.000 0.258 283 T C 0.092 174.837 174.700 0.074 0.000 1.031 283 T CA -0.266 61.842 62.100 0.014 0.000 0.925 283 T CB -0.364 68.523 68.868 0.031 0.000 1.036 283 T HN 0.317 nan 8.240 nan 0.000 0.544 284 Y N 2.090 122.216 120.300 -0.290 0.000 2.620 284 Y HA 0.447 4.997 4.550 -0.001 0.000 0.330 284 Y C 1.801 177.631 175.900 -0.117 0.000 1.186 284 Y CA -0.265 57.694 58.100 -0.234 0.000 1.467 284 Y CB 0.385 38.616 38.460 -0.382 0.000 1.262 284 Y HN 0.251 nan 8.280 nan 0.000 0.550 285 G N 2.069 110.866 108.800 -0.006 0.000 2.534 285 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.217 285 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.217 285 G C 1.592 176.518 174.900 0.043 0.000 1.128 285 G CA 0.722 45.828 45.100 0.009 0.000 0.784 285 G HN 0.880 nan 8.290 nan 0.000 0.542 286 G N -0.013 108.830 108.800 0.071 0.000 2.459 286 G HA2 0.343 4.302 3.960 -0.001 0.000 0.213 286 G HA3 0.343 4.302 3.960 -0.001 0.000 0.213 286 G C 1.435 176.399 174.900 0.106 0.000 1.155 286 G CA 0.727 45.888 45.100 0.102 0.000 0.811 286 G HN 0.930 nan 8.290 nan 0.000 0.534 287 G N 0.937 109.839 108.800 0.170 0.000 2.698 287 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.337 287 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.337 287 G C 1.724 176.667 174.900 0.073 0.000 1.286 287 G CA 2.142 47.359 45.100 0.194 0.000 1.000 287 G HN 1.339 nan 8.290 nan 0.000 0.547 288 A N -1.601 121.176 122.820 -0.072 0.000 2.093 288 A HA -0.138 4.181 4.320 -0.001 0.000 0.222 288 A C 1.930 179.426 177.584 -0.146 0.000 1.162 288 A CA 2.614 54.551 52.037 -0.168 0.000 0.655 288 A CB -0.564 18.274 19.000 -0.270 0.000 0.805 288 A HN 0.775 nan 8.150 nan 0.000 0.461 289 H N -1.319 117.783 119.070 0.053 0.000 2.622 289 H HA 0.302 4.857 4.556 -0.001 0.000 0.269 289 H C 0.312 175.670 175.328 0.049 0.000 0.977 289 H CA -0.346 55.726 56.048 0.040 0.000 1.179 289 H CB -0.229 29.553 29.762 0.033 0.000 1.458 289 H HN 0.368 nan 8.280 nan 0.000 0.531 290 L N 1.832 123.154 121.223 0.164 0.000 2.525 290 L HA -0.064 4.275 4.340 -0.001 0.000 0.278 290 L C 1.683 178.618 176.870 0.109 0.000 1.218 290 L CA 0.189 55.112 54.840 0.138 0.000 0.878 290 L CB 0.599 42.758 42.059 0.166 0.000 1.127 290 L HN 0.159 nan 8.230 nan 0.000 0.492 291 S N -0.207 115.548 115.700 0.091 0.000 2.561 291 S HA -0.048 4.421 4.470 -0.001 0.000 0.225 291 S C 0.846 175.487 174.600 0.067 0.000 0.977 291 S CA 0.042 58.285 58.200 0.071 0.000 0.926 291 S CB 0.101 63.335 63.200 0.057 0.000 0.769 291 S HN 0.574 nan 8.310 nan 0.000 0.533 292 S N 2.500 118.249 115.700 0.082 0.000 2.404 292 S HA 0.457 4.926 4.470 -0.001 0.000 0.309 292 S C -1.718 172.920 174.600 0.063 0.000 1.076 292 S CA -1.798 56.452 58.200 0.084 0.000 1.095 292 S CB 0.797 64.076 63.200 0.132 0.000 0.972 292 S HN 0.023 nan 8.310 nan 0.000 0.484 293 P HA -0.267 nan 4.420 nan 0.000 0.222 293 P C 1.479 178.741 177.300 -0.065 0.000 1.147 293 P CA 1.738 64.828 63.100 -0.017 0.000 0.958 293 P CB -0.053 31.634 31.700 -0.022 0.000 0.788 294 L N -2.029 119.131 121.223 -0.106 0.000 2.089 294 L HA -0.269 4.071 4.340 -0.001 0.000 0.213 294 L C 2.465 179.239 176.870 -0.160 0.000 1.079 294 L CA 1.996 56.679 54.840 -0.261 0.000 0.758 294 L CB -1.384 40.337 42.059 -0.563 0.000 0.891 294 L HN 0.022 nan 8.230 nan 0.000 0.433 295 A N -0.204 122.654 122.820 0.064 0.000 1.873 295 A HA -0.151 4.169 4.320 -0.001 0.000 0.215 295 A C 2.524 180.013 177.584 -0.157 0.000 1.186 295 A CA 1.889 53.926 52.037 0.001 0.000 0.616 295 A CB -0.521 18.587 19.000 0.179 0.000 0.823 295 A HN 0.424 nan 8.150 nan 0.000 0.442 296 S N 0.447 116.115 115.700 -0.054 0.000 2.348 296 S HA -0.120 4.350 4.470 -0.001 0.000 0.221 296 S C 1.828 176.360 174.600 -0.114 0.000 1.033 296 S CA 1.402 59.569 58.200 -0.054 0.000 1.010 296 S CB -0.469 62.724 63.200 -0.012 0.000 0.891 296 S HN 0.447 nan 8.310 nan 0.000 0.442 297 I N 2.661 123.155 120.570 -0.128 0.000 2.118 297 I HA -0.245 3.924 4.170 -0.001 0.000 0.241 297 I C 2.859 178.855 176.117 -0.200 0.000 1.070 297 I CA 1.589 62.800 61.300 -0.148 0.000 1.327 297 I CB -1.960 35.949 38.000 -0.151 0.000 1.034 297 I HN 0.269 nan 8.210 nan 0.000 0.405 298 A N 1.101 123.745 122.820 -0.292 0.000 1.859 298 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 298 A C 2.623 179.999 177.584 -0.346 0.000 1.198 298 A CA 2.920 54.727 52.037 -0.383 0.000 0.629 298 A CB -1.130 17.478 19.000 -0.653 0.000 0.830 298 A HN 0.466 nan 8.150 nan 0.000 0.446 299 A N -0.991 121.590 122.820 -0.398 0.000 1.859 299 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 299 A C 2.358 179.903 177.584 -0.066 0.000 1.198 299 A CA 2.823 54.793 52.037 -0.112 0.000 0.629 299 A CB -1.640 17.358 19.000 -0.003 0.000 0.830 299 A HN 0.528 nan 8.150 nan 0.000 0.446 300 T N 1.055 115.553 114.554 -0.093 0.000 2.580 300 T HA -0.152 4.197 4.350 -0.001 0.000 0.265 300 T C 1.310 175.964 174.700 -0.076 0.000 1.063 300 T CA 1.528 63.581 62.100 -0.079 0.000 1.170 300 T CB -0.495 68.325 68.868 -0.079 0.000 0.863 300 T HN 0.514 nan 8.240 nan 0.000 0.418 301 N N 1.941 120.582 118.700 -0.098 0.000 2.362 301 N HA 0.015 4.754 4.740 -0.001 0.000 0.204 301 N C 0.405 175.862 175.510 -0.089 0.000 1.166 301 N CA 0.179 53.173 53.050 -0.094 0.000 0.831 301 N CB -0.065 38.357 38.487 -0.109 0.000 1.008 301 N HN 0.623 nan 8.380 nan 0.000 0.472 302 K N 0.033 120.388 120.400 -0.074 0.000 3.035 302 K HA -0.207 4.112 4.320 -0.001 0.000 0.262 302 K C 0.161 176.715 176.600 -0.075 0.000 1.024 302 K CA 0.512 56.767 56.287 -0.052 0.000 0.748 302 K CB -2.020 30.460 32.500 -0.033 0.000 1.247 302 K HN 0.296 nan 8.250 nan 0.000 0.482 303 L N -0.442 120.709 121.223 -0.120 0.000 2.093 303 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 303 L C 1.700 178.495 176.870 -0.125 0.000 1.085 303 L CA 1.658 56.408 54.840 -0.150 0.000 0.755 303 L CB -0.154 41.780 42.059 -0.209 0.000 0.904 303 L HN 0.827 nan 8.230 nan 0.000 0.435 304 C N -4.481 114.767 119.300 -0.086 0.000 3.318 304 C HA 0.329 4.788 4.460 -0.001 0.000 0.322 304 C C 1.055 176.100 174.990 0.092 0.000 1.398 304 C CA -0.900 58.115 59.018 -0.005 0.000 1.339 304 C CB 1.912 29.655 27.740 0.004 0.000 1.668 304 C HN 0.182 nan 8.230 nan 0.000 0.462 305 Q N 1.020 120.883 119.800 0.105 0.000 2.165 305 Q HA 0.217 4.556 4.340 -0.001 0.000 0.197 305 Q C 0.640 176.720 176.000 0.134 0.000 0.952 305 Q CA 1.659 57.526 55.803 0.106 0.000 0.848 305 Q CB 0.498 29.264 28.738 0.046 0.000 0.931 305 Q HN 1.062 nan 8.270 nan 0.000 0.470 306 S N -0.564 115.219 115.700 0.139 0.000 2.556 306 S HA 0.590 5.059 4.470 -0.001 0.000 0.280 306 S C -1.093 173.619 174.600 0.187 0.000 1.141 306 S CA -1.036 57.231 58.200 0.111 0.000 0.883 306 S CB 1.174 64.389 63.200 0.025 0.000 1.103 306 S HN 0.233 nan 8.310 nan 0.000 0.453 307 F N 0.702 120.709 119.950 0.096 0.000 2.604 307 F HA 0.760 5.286 4.527 -0.001 0.000 0.316 307 F C -1.437 174.478 175.800 0.193 0.000 1.136 307 F CA -0.675 57.397 58.000 0.121 0.000 0.989 307 F CB 1.480 40.546 39.000 0.110 0.000 1.258 307 F HN 0.892 nan 8.300 nan 0.000 0.451 308 Q N 2.937 122.940 119.800 0.339 0.000 2.305 308 Q HA 0.545 4.884 4.340 -0.001 0.000 0.271 308 Q C -1.237 175.015 176.000 0.419 0.000 1.046 308 Q CA -0.874 55.114 55.803 0.309 0.000 0.798 308 Q CB 2.269 31.210 28.738 0.338 0.000 1.286 308 Q HN 0.887 nan 8.270 nan 0.000 0.435 309 T N 0.776 115.525 114.554 0.325 0.000 2.909 309 T HA 0.654 5.003 4.350 -0.001 0.000 0.289 309 T C -0.310 174.473 174.700 0.139 0.000 1.005 309 T CA -0.379 61.811 62.100 0.151 0.000 1.084 309 T CB 0.276 69.267 68.868 0.205 0.000 0.975 309 T HN 0.505 nan 8.240 nan 0.000 0.509 310 F N 0.396 120.485 119.950 0.232 0.000 2.629 310 F HA 0.778 5.304 4.527 -0.001 0.000 0.316 310 F C -0.833 174.999 175.800 0.054 0.000 1.081 310 F CA -1.913 56.162 58.000 0.126 0.000 0.954 310 F CB 1.257 40.350 39.000 0.153 0.000 1.337 310 F HN 0.546 nan 8.300 nan 0.000 0.474 311 N N 1.720 120.600 118.700 0.300 0.000 2.609 311 N HA 0.386 5.125 4.740 -0.001 0.000 0.268 311 N C -1.793 173.688 175.510 -0.048 0.000 1.106 311 N CA -0.297 52.811 53.050 0.097 0.000 0.823 311 N CB 0.819 39.292 38.487 -0.022 0.000 1.263 311 N HN 0.735 nan 8.380 nan 0.000 0.533 312 I N 2.497 122.992 120.570 -0.125 0.000 2.342 312 I HA 0.296 4.465 4.170 -0.001 0.000 0.291 312 I C -0.155 175.623 176.117 -0.564 0.000 1.010 312 I CA -0.576 60.505 61.300 -0.364 0.000 1.308 312 I CB 0.758 38.481 38.000 -0.463 0.000 1.400 312 I HN 0.386 nan 8.210 nan 0.000 0.488 313 C N 7.082 125.940 119.300 -0.736 0.000 2.301 313 C HA 0.599 5.058 4.460 -0.001 0.000 0.323 313 C C -0.374 173.813 174.990 -1.339 0.000 1.265 313 C CA -0.831 57.555 59.018 -1.053 0.000 1.503 313 C CB -0.492 26.560 27.740 -1.146 0.000 2.195 313 C HN 0.472 nan 8.230 nan 0.000 0.477 314 Y N 0.371 120.146 120.300 -0.876 0.000 2.598 314 Y HA 0.614 5.163 4.550 -0.001 0.000 0.340 314 Y C 1.083 176.823 175.900 -0.265 0.000 1.038 314 Y CA -1.096 56.727 58.100 -0.461 0.000 1.100 314 Y CB 1.004 39.365 38.460 -0.166 0.000 1.281 314 Y HN 0.639 nan 8.280 nan 0.000 0.488 315 A N 0.436 123.449 122.820 0.322 0.000 1.877 315 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 315 A C 1.196 178.921 177.584 0.236 0.000 1.186 315 A CA 2.220 54.482 52.037 0.375 0.000 0.620 315 A CB -0.514 18.695 19.000 0.348 0.000 0.822 315 A HN 0.758 nan 8.150 nan 0.000 0.443 316 D N -2.251 118.269 120.400 0.201 0.000 2.398 316 D HA 0.149 4.788 4.640 -0.001 0.000 0.210 316 D C 0.063 176.518 176.300 0.259 0.000 1.094 316 D CA 0.537 54.665 54.000 0.212 0.000 0.839 316 D CB 0.008 40.911 40.800 0.172 0.000 0.963 316 D HN 0.251 nan 8.370 nan 0.000 0.506 317 T N -0.802 113.880 114.554 0.215 0.000 2.864 317 T HA 0.716 5.066 4.350 -0.001 0.000 0.299 317 T C -0.458 174.283 174.700 0.067 0.000 1.166 317 T CA -0.794 61.400 62.100 0.157 0.000 1.007 317 T CB 2.358 71.329 68.868 0.172 0.000 1.219 317 T HN 0.151 nan 8.240 nan 0.000 0.506 318 G N 0.789 109.595 108.800 0.010 0.000 2.766 318 G HA2 0.602 4.561 3.960 -0.001 0.000 0.297 318 G HA3 0.602 4.561 3.960 -0.001 0.000 0.297 318 G C -1.893 172.915 174.900 -0.153 0.000 1.431 318 G CA -0.568 44.426 45.100 -0.176 0.000 1.042 318 G HN 0.687 nan 8.290 nan 0.000 0.542 319 L N 2.406 123.487 121.223 -0.236 0.000 2.287 319 L HA 0.563 4.902 4.340 -0.001 0.000 0.287 319 L C -0.529 176.366 176.870 0.042 0.000 1.022 319 L CA -0.707 54.066 54.840 -0.111 0.000 0.814 319 L CB 1.448 43.363 42.059 -0.240 0.000 1.217 319 L HN 0.299 nan 8.230 nan 0.000 0.420 320 L N 3.552 124.799 121.223 0.040 0.000 2.346 320 L HA 0.895 5.234 4.340 -0.001 0.000 0.276 320 L C 0.323 177.202 176.870 0.015 0.000 1.006 320 L CA -0.418 54.427 54.840 0.009 0.000 0.817 320 L CB 1.906 43.770 42.059 -0.326 0.000 1.272 320 L HN 0.762 nan 8.230 nan 0.000 0.421 321 G N 1.301 109.985 108.800 -0.194 0.000 2.367 321 G HA2 0.577 4.536 3.960 -0.001 0.000 0.272 321 G HA3 0.577 4.536 3.960 -0.001 0.000 0.272 321 G C -1.981 172.503 174.900 -0.693 0.000 1.271 321 G CA 0.194 45.154 45.100 -0.233 0.000 0.893 321 G HN 0.830 nan 8.290 nan 0.000 0.485 322 A N -1.371 121.316 122.820 -0.221 0.000 2.548 322 A HA 0.970 5.290 4.320 -0.001 0.000 0.262 322 A C -0.817 176.867 177.584 0.166 0.000 1.271 322 A CA 0.311 52.268 52.037 -0.133 0.000 0.839 322 A CB 1.700 20.838 19.000 0.230 0.000 1.381 322 A HN 2.338 nan 8.150 nan 0.000 0.468 323 H N -1.171 118.069 119.070 0.284 0.000 3.137 323 H HA 0.550 5.105 4.556 -0.001 0.000 0.336 323 H C -1.825 173.690 175.328 0.312 0.000 1.055 323 H CA -0.837 55.349 56.048 0.229 0.000 1.349 323 H CB 0.822 30.804 29.762 0.367 0.000 1.939 323 H HN 0.962 nan 8.280 nan 0.000 0.487 324 F N 2.919 122.764 119.950 -0.176 0.000 2.556 324 F HA 0.701 5.227 4.527 -0.001 0.000 0.314 324 F C -1.822 173.790 175.800 -0.315 0.000 1.106 324 F CA -1.305 56.583 58.000 -0.188 0.000 0.911 324 F CB 0.900 39.850 39.000 -0.083 0.000 1.190 324 F HN 0.282 nan 8.300 nan 0.000 0.448 325 V N 3.155 122.978 119.914 -0.152 0.000 2.407 325 V HA 0.594 4.713 4.120 -0.001 0.000 0.278 325 V C -0.034 176.067 176.094 0.012 0.000 1.037 325 V CA -0.511 61.639 62.300 -0.251 0.000 0.900 325 V CB 0.765 32.296 31.823 -0.487 0.000 0.983 325 V HN 1.199 nan 8.190 nan 0.000 0.459 326 C N 1.779 121.122 119.300 0.072 0.000 3.082 326 C HA 0.552 5.012 4.460 -0.001 0.000 0.324 326 C C -0.382 174.645 174.990 0.061 0.000 1.210 326 C CA -1.126 57.943 59.018 0.084 0.000 1.366 326 C CB 1.232 29.052 27.740 0.132 0.000 1.756 326 C HN 0.765 nan 8.230 nan 0.000 0.485 327 D N 1.340 121.757 120.400 0.027 0.000 2.429 327 D HA -0.045 4.594 4.640 -0.001 0.000 0.233 327 D C 1.739 178.042 176.300 0.006 0.000 1.202 327 D CA 0.751 54.767 54.000 0.028 0.000 0.879 327 D CB 0.517 41.290 40.800 -0.045 0.000 1.212 327 D HN 0.914 nan 8.370 nan 0.000 0.465 328 H N 1.918 121.009 119.070 0.034 0.000 2.426 328 H HA -0.174 4.381 4.556 -0.001 0.000 0.298 328 H C 1.245 176.587 175.328 0.024 0.000 1.107 328 H CA 0.946 57.014 56.048 0.034 0.000 1.298 328 H CB -0.097 29.681 29.762 0.027 0.000 1.377 328 H HN 0.270 nan 8.280 nan 0.000 0.519 329 M N 0.369 119.605 119.600 -0.605 0.000 2.561 329 M HA 0.115 4.595 4.480 -0.001 0.000 0.238 329 M C 1.520 177.698 176.300 -0.202 0.000 1.131 329 M CA 0.306 55.370 55.300 -0.394 0.000 1.046 329 M CB -0.135 32.198 32.600 -0.444 0.000 1.532 329 M HN 0.227 nan 8.290 nan 0.000 0.497 330 S N -0.659 114.948 115.700 -0.154 0.000 2.629 330 S HA 0.303 4.773 4.470 -0.001 0.000 0.236 330 S C 1.575 176.120 174.600 -0.091 0.000 1.010 330 S CA -0.224 57.903 58.200 -0.121 0.000 0.981 330 S CB 0.073 63.197 63.200 -0.126 0.000 0.919 330 S HN 0.336 nan 8.310 nan 0.000 0.514 331 I N 1.525 122.090 120.570 -0.009 0.000 2.145 331 I HA -0.224 3.945 4.170 -0.001 0.000 0.244 331 I C 2.424 178.533 176.117 -0.014 0.000 1.075 331 I CA 1.594 62.945 61.300 0.085 0.000 1.332 331 I CB -0.268 37.823 38.000 0.153 0.000 1.033 331 I HN 0.301 nan 8.210 nan 0.000 0.410 332 D N 0.837 121.216 120.400 -0.036 0.000 2.123 332 D HA -0.172 4.467 4.640 -0.001 0.000 0.200 332 D C 1.734 177.982 176.300 -0.087 0.000 0.976 332 D CA 1.306 55.282 54.000 -0.040 0.000 0.831 332 D CB -0.110 40.676 40.800 -0.023 0.000 0.974 332 D HN 0.256 nan 8.370 nan 0.000 0.469 333 D N 0.062 120.378 120.400 -0.140 0.000 2.097 333 D HA -0.168 4.472 4.640 -0.001 0.000 0.195 333 D C 2.042 178.212 176.300 -0.218 0.000 0.989 333 D CA 0.805 54.703 54.000 -0.170 0.000 0.827 333 D CB -0.387 40.296 40.800 -0.195 0.000 0.966 333 D HN 0.260 nan 8.370 nan 0.000 0.456 334 M N 0.065 119.441 119.600 -0.373 0.000 2.175 334 M HA -0.088 4.391 4.480 -0.001 0.000 0.264 334 M C 1.978 177.868 176.300 -0.682 0.000 1.063 334 M CA 0.943 55.861 55.300 -0.637 0.000 1.119 334 M CB -0.167 31.826 32.600 -1.011 0.000 1.377 334 M HN -0.102 nan 8.290 nan 0.000 0.415 335 M N -0.593 118.687 119.600 -0.534 0.000 2.106 335 M HA -0.186 4.293 4.480 -0.001 0.000 0.259 335 M C 1.843 177.978 176.300 -0.275 0.000 1.068 335 M CA 1.833 56.930 55.300 -0.338 0.000 1.100 335 M CB -0.826 31.713 32.600 -0.102 0.000 1.351 335 M HN 0.435 nan 8.290 nan 0.000 0.404 336 F N -0.476 119.296 119.950 -0.296 0.000 2.113 336 F HA -0.155 4.371 4.527 -0.001 0.000 0.297 336 F C 1.855 177.513 175.800 -0.237 0.000 1.103 336 F CA 1.845 59.722 58.000 -0.206 0.000 1.248 336 F CB -0.552 38.374 39.000 -0.124 0.000 0.999 336 F HN 0.003 nan 8.300 nan 0.000 0.475 337 V N 0.704 120.605 119.914 -0.022 0.000 2.261 337 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 337 V C 2.317 178.176 176.094 -0.393 0.000 1.047 337 V CA 1.713 63.919 62.300 -0.158 0.000 1.015 337 V CB -1.272 30.429 31.823 -0.203 0.000 0.642 337 V HN 0.462 nan 8.190 nan 0.000 0.446 338 L N 0.376 121.274 121.223 -0.542 0.000 1.933 338 L HA -0.276 4.063 4.340 -0.001 0.000 0.220 338 L C 2.599 178.905 176.870 -0.941 0.000 1.078 338 L CA 2.243 56.634 54.840 -0.749 0.000 0.773 338 L CB -1.029 40.551 42.059 -0.798 0.000 0.890 338 L HN 0.318 nan 8.230 nan 0.000 0.434 339 Q N -0.632 118.595 119.800 -0.956 0.000 2.242 339 Q HA -0.244 4.095 4.340 -0.001 0.000 0.211 339 Q C 1.974 177.698 176.000 -0.460 0.000 0.992 339 Q CA 1.540 56.867 55.803 -0.793 0.000 0.889 339 Q CB -0.675 27.769 28.738 -0.489 0.000 0.913 339 Q HN 0.819 nan 8.270 nan 0.000 0.422 340 G N 0.089 108.619 108.800 -0.450 0.000 2.422 340 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.218 340 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.218 340 G C 1.350 176.158 174.900 -0.153 0.000 1.146 340 G CA 0.539 45.493 45.100 -0.243 0.000 0.769 340 G HN 0.179 nan 8.290 nan 0.000 0.547 341 Q N -0.392 119.248 119.800 -0.267 0.000 2.123 341 Q HA -0.008 4.331 4.340 -0.001 0.000 0.199 341 Q C 2.294 178.221 176.000 -0.122 0.000 0.966 341 Q CA 0.713 56.408 55.803 -0.180 0.000 0.845 341 Q CB -0.344 28.273 28.738 -0.202 0.000 0.907 341 Q HN 0.636 nan 8.270 nan 0.000 0.439 342 W N 0.309 121.404 121.300 -0.341 0.000 2.304 342 W HA -0.206 4.453 4.660 -0.001 0.000 0.328 342 W C 1.928 178.167 176.519 -0.465 0.000 1.242 342 W CA 0.934 57.986 57.345 -0.489 0.000 1.243 342 W CB -1.411 27.759 29.460 -0.483 0.000 1.170 342 W HN 0.211 nan 8.180 nan 0.000 0.460 343 M N 0.067 119.489 119.600 -0.298 0.000 2.089 343 M HA -0.241 4.239 4.480 -0.001 0.000 0.257 343 M C 2.041 177.813 176.300 -0.880 0.000 1.071 343 M CA 1.933 56.766 55.300 -0.778 0.000 1.096 343 M CB -2.072 29.547 32.600 -1.635 0.000 1.330 343 M HN 0.151 nan 8.290 nan 0.000 0.403 344 R N 0.658 120.803 120.500 -0.591 0.000 2.091 344 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 344 R C 2.284 178.495 176.300 -0.149 0.000 1.136 344 R CA 1.337 57.310 56.100 -0.212 0.000 0.959 344 R CB -0.380 29.974 30.300 0.091 0.000 0.856 344 R HN 0.380 nan 8.270 nan 0.000 0.437 345 L N 0.722 121.858 121.223 -0.145 0.000 2.013 345 L HA -0.260 4.079 4.340 -0.001 0.000 0.212 345 L C 2.487 179.290 176.870 -0.112 0.000 1.073 345 L CA 1.795 56.569 54.840 -0.110 0.000 0.753 345 L CB -0.501 41.479 42.059 -0.132 0.000 0.890 345 L HN 0.507 nan 8.230 nan 0.000 0.432 346 C N -2.519 116.690 119.300 -0.151 0.000 2.551 346 C HA 0.123 4.583 4.460 -0.001 0.000 0.284 346 C C 2.089 177.004 174.990 -0.125 0.000 1.329 346 C CA 0.289 59.242 59.018 -0.109 0.000 1.683 346 C CB -1.882 25.814 27.740 -0.073 0.000 1.730 346 C HN 0.686 nan 8.230 nan 0.000 0.591 347 T N -4.719 109.767 114.554 -0.113 0.000 3.051 347 T HA 0.134 4.483 4.350 -0.001 0.000 0.254 347 T C 1.019 175.729 174.700 0.017 0.000 0.916 347 T CA 0.591 62.660 62.100 -0.052 0.000 0.894 347 T CB -0.235 68.624 68.868 -0.014 0.000 1.251 347 T HN 0.215 nan 8.240 nan 0.000 0.517 348 S N 1.120 116.834 115.700 0.023 0.000 2.855 348 S HA 0.728 5.197 4.470 -0.001 0.000 0.249 348 S C 0.537 175.158 174.600 0.034 0.000 1.033 348 S CA -0.218 58.015 58.200 0.056 0.000 1.038 348 S CB 0.422 63.693 63.200 0.119 0.000 0.960 348 S HN 0.857 nan 8.310 nan 0.000 0.548 349 A N 1.444 124.271 122.820 0.012 0.000 2.483 349 A HA 0.529 4.848 4.320 -0.001 0.000 0.238 349 A C 0.463 178.060 177.584 0.022 0.000 1.070 349 A CA 0.480 52.525 52.037 0.013 0.000 0.770 349 A CB 0.184 19.188 19.000 0.007 0.000 1.008 349 A HN 0.265 nan 8.150 nan 0.000 0.497 350 T N 1.459 116.028 114.554 0.024 0.000 2.885 350 T HA 0.318 4.667 4.350 -0.001 0.000 0.285 350 T C 1.032 175.747 174.700 0.025 0.000 1.019 350 T CA -0.248 61.868 62.100 0.025 0.000 1.010 350 T CB 1.658 70.542 68.868 0.027 0.000 1.022 350 T HN 0.780 nan 8.240 nan 0.000 0.466 351 E N 1.304 121.519 120.200 0.025 0.000 2.085 351 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 351 E C 2.269 178.885 176.600 0.027 0.000 0.994 351 E CA 1.837 58.253 56.400 0.026 0.000 0.801 351 E CB 0.004 29.720 29.700 0.026 0.000 0.743 351 E HN 0.691 nan 8.360 nan 0.000 0.453 352 S N 1.146 116.861 115.700 0.025 0.000 2.392 352 S HA -0.372 4.097 4.470 -0.001 0.000 0.225 352 S C 1.889 176.505 174.600 0.027 0.000 1.041 352 S CA 1.830 60.045 58.200 0.025 0.000 1.100 352 S CB -0.959 62.255 63.200 0.022 0.000 1.029 352 S HN 0.451 nan 8.310 nan 0.000 0.424 353 E N 1.117 121.333 120.200 0.028 0.000 2.114 353 E HA -0.151 4.199 4.350 -0.001 0.000 0.199 353 E C 2.115 178.735 176.600 0.033 0.000 1.008 353 E CA 1.573 57.992 56.400 0.031 0.000 0.810 353 E CB -0.763 28.955 29.700 0.030 0.000 0.739 353 E HN 0.490 nan 8.360 nan 0.000 0.456 354 V N 1.605 121.539 119.914 0.032 0.000 2.591 354 V HA -0.160 3.959 4.120 -0.001 0.000 0.249 354 V C 2.253 178.370 176.094 0.039 0.000 1.053 354 V CA 1.124 63.445 62.300 0.036 0.000 1.068 354 V CB -0.419 31.426 31.823 0.036 0.000 0.689 354 V HN 0.287 nan 8.190 nan 0.000 0.462 355 L N 0.528 121.772 121.223 0.036 0.000 2.093 355 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 355 L C 2.790 179.680 176.870 0.034 0.000 1.085 355 L CA 1.990 56.852 54.840 0.037 0.000 0.755 355 L CB -0.888 41.191 42.059 0.034 0.000 0.904 355 L HN 0.428 nan 8.230 nan 0.000 0.435 356 R N 1.035 121.554 120.500 0.032 0.000 2.075 356 R HA -0.104 4.235 4.340 -0.001 0.000 0.232 356 R C 2.181 178.502 176.300 0.035 0.000 1.126 356 R CA 1.637 57.755 56.100 0.030 0.000 0.963 356 R CB -0.912 29.407 30.300 0.031 0.000 0.858 356 R HN 0.230 nan 8.270 nan 0.000 0.435 357 G N 1.353 110.178 108.800 0.041 0.000 2.418 357 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.217 357 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.217 357 G C 1.410 176.336 174.900 0.043 0.000 1.158 357 G CA 0.950 46.078 45.100 0.047 0.000 0.771 357 G HN 0.364 nan 8.290 nan 0.000 0.545 358 K N 0.321 120.748 120.400 0.044 0.000 2.000 358 K HA -0.190 4.129 4.320 -0.001 0.000 0.218 358 K C 2.484 179.109 176.600 0.041 0.000 1.053 358 K CA 1.865 58.181 56.287 0.049 0.000 0.946 358 K CB -0.161 32.372 32.500 0.054 0.000 0.723 358 K HN 0.167 nan 8.250 nan 0.000 0.446 359 N N 0.538 119.255 118.700 0.028 0.000 2.104 359 N HA -0.180 4.559 4.740 -0.001 0.000 0.190 359 N C 1.579 177.086 175.510 -0.004 0.000 1.024 359 N CA 0.827 53.878 53.050 0.002 0.000 0.853 359 N CB -0.365 38.117 38.487 -0.008 0.000 1.008 359 N HN 0.107 nan 8.380 nan 0.000 0.424 360 L N 0.878 122.110 121.223 0.014 0.000 2.043 360 L HA -0.138 4.201 4.340 -0.001 0.000 0.212 360 L C 2.178 179.057 176.870 0.015 0.000 1.075 360 L CA 1.201 56.053 54.840 0.021 0.000 0.752 360 L CB -1.224 40.863 42.059 0.046 0.000 0.891 360 L HN 0.179 nan 8.230 nan 0.000 0.432 361 L N 0.033 121.267 121.223 0.018 0.000 1.990 361 L HA -0.248 4.091 4.340 -0.001 0.000 0.213 361 L C 2.759 179.626 176.870 -0.004 0.000 1.072 361 L CA 1.809 56.652 54.840 0.004 0.000 0.755 361 L CB -0.772 41.294 42.059 0.011 0.000 0.889 361 L HN 0.185 nan 8.230 nan 0.000 0.432 362 R N -0.410 120.100 120.500 0.016 0.000 2.115 362 R HA -0.216 4.123 4.340 -0.001 0.000 0.239 362 R C 2.203 178.509 176.300 0.009 0.000 1.133 362 R CA 1.981 58.103 56.100 0.037 0.000 0.935 362 R CB -0.617 29.691 30.300 0.014 0.000 0.853 362 R HN 0.526 nan 8.270 nan 0.000 0.433 363 N N 0.078 118.762 118.700 -0.027 0.000 2.061 363 N HA -0.207 4.532 4.740 -0.001 0.000 0.193 363 N C 1.715 177.229 175.510 0.006 0.000 1.030 363 N CA 1.694 54.731 53.050 -0.022 0.000 0.856 363 N CB -0.252 38.216 38.487 -0.030 0.000 1.023 363 N HN 0.291 nan 8.380 nan 0.000 0.424 364 A N 0.869 123.691 122.820 0.003 0.000 1.933 364 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 364 A C 2.127 179.718 177.584 0.012 0.000 1.175 364 A CA 0.965 53.004 52.037 0.003 0.000 0.628 364 A CB -0.468 18.521 19.000 -0.017 0.000 0.814 364 A HN 0.261 nan 8.150 nan 0.000 0.444 365 L N -1.202 120.015 121.223 -0.011 0.000 2.558 365 L HA 0.161 4.500 4.340 -0.001 0.000 0.225 365 L C 1.866 178.765 176.870 0.048 0.000 1.128 365 L CA 0.786 55.610 54.840 -0.026 0.000 0.868 365 L CB 0.289 42.255 42.059 -0.156 0.000 1.006 365 L HN 0.108 nan 8.230 nan 0.000 0.454 366 V N -1.946 118.009 119.914 0.068 0.000 2.490 366 V HA -0.089 4.030 4.120 -0.001 0.000 0.238 366 V C 2.404 178.542 176.094 0.074 0.000 1.056 366 V CA 1.302 63.658 62.300 0.093 0.000 1.075 366 V CB 0.556 32.443 31.823 0.107 0.000 0.746 366 V HN 0.542 nan 8.190 nan 0.000 0.479 367 S N -0.331 115.404 115.700 0.058 0.000 2.392 367 S HA -0.371 4.099 4.470 -0.001 0.000 0.232 367 S C 2.045 176.687 174.600 0.069 0.000 1.041 367 S CA 2.612 60.841 58.200 0.049 0.000 1.026 367 S CB -0.536 62.688 63.200 0.040 0.000 0.845 367 S HN 0.791 nan 8.310 nan 0.000 0.465 368 H N 1.122 120.194 119.070 0.003 0.000 2.352 368 H HA 0.065 4.620 4.556 -0.001 0.000 0.299 368 H C 1.561 176.897 175.328 0.014 0.000 1.097 368 H CA 1.978 58.029 56.048 0.005 0.000 1.311 368 H CB -0.513 29.250 29.762 0.002 0.000 1.377 368 H HN 0.429 nan 8.280 nan 0.000 0.504 369 L N 0.630 121.828 121.223 -0.041 0.000 2.711 369 L HA -0.021 4.319 4.340 -0.001 0.000 0.242 369 L C 0.226 177.049 176.870 -0.078 0.000 1.153 369 L CA 0.166 54.959 54.840 -0.079 0.000 0.898 369 L CB -0.314 41.757 42.059 0.019 0.000 1.044 369 L HN 0.278 nan 8.230 nan 0.000 0.437 370 D N 1.127 121.476 120.400 -0.084 0.000 2.295 370 D HA 0.451 5.091 4.640 -0.001 0.000 0.248 370 D C 0.432 176.689 176.300 -0.071 0.000 1.154 370 D CA 0.753 54.722 54.000 -0.051 0.000 0.857 370 D CB 1.510 42.293 40.800 -0.028 0.000 1.117 370 D HN 0.249 nan 8.370 nan 0.000 0.468 371 G N 2.182 110.953 108.800 -0.048 0.000 2.515 371 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.686 371 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.686 371 G C 0.761 175.636 174.900 -0.041 0.000 1.274 371 G CA -0.170 44.906 45.100 -0.041 0.000 0.874 371 G HN 0.338 nan 8.290 nan 0.000 0.631 372 T N 0.596 115.140 114.554 -0.017 0.000 2.735 372 T HA -0.026 4.323 4.350 -0.001 0.000 0.256 372 T C 2.736 177.425 174.700 -0.018 0.000 1.042 372 T CA 2.496 64.591 62.100 -0.008 0.000 1.147 372 T CB -0.757 68.124 68.868 0.021 0.000 0.865 372 T HN 0.860 nan 8.240 nan 0.000 0.421 373 T N 3.015 117.571 114.554 0.004 0.000 2.594 373 T HA -0.158 4.192 4.350 -0.001 0.000 0.266 373 T C -0.565 174.094 174.700 -0.069 0.000 1.070 373 T CA 1.948 64.039 62.100 -0.015 0.000 1.166 373 T CB -1.605 67.282 68.868 0.032 0.000 0.862 373 T HN 0.332 nan 8.240 nan 0.000 0.436 374 P HA -0.108 nan 4.420 nan 0.000 0.214 374 P C 1.794 179.020 177.300 -0.122 0.000 1.172 374 P CA 0.875 63.861 63.100 -0.190 0.000 0.925 374 P CB -0.402 31.083 31.700 -0.358 0.000 0.793 375 V N -0.672 119.175 119.914 -0.112 0.000 2.324 375 V HA -0.336 3.784 4.120 -0.001 0.000 0.250 375 V C 2.708 178.715 176.094 -0.146 0.000 1.060 375 V CA 2.180 64.423 62.300 -0.095 0.000 1.042 375 V CB -1.597 30.183 31.823 -0.072 0.000 0.650 375 V HN 0.324 nan 8.190 nan 0.000 0.450 376 C N -0.054 119.149 119.300 -0.162 0.000 2.429 376 C HA -0.182 4.278 4.460 -0.001 0.000 0.277 376 C C 2.866 177.503 174.990 -0.588 0.000 1.262 376 C CA 1.713 60.555 59.018 -0.293 0.000 1.733 376 C CB -0.865 26.774 27.740 -0.168 0.000 2.010 376 C HN 0.744 nan 8.230 nan 0.000 0.483 377 E N -0.222 119.800 120.200 -0.297 0.000 2.150 377 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 377 E C 1.725 178.209 176.600 -0.194 0.000 0.985 377 E CA 1.445 57.780 56.400 -0.109 0.000 0.814 377 E CB -0.357 29.645 29.700 0.504 0.000 0.752 377 E HN 0.663 nan 8.360 nan 0.000 0.466 378 D N 0.413 120.745 120.400 -0.114 0.000 2.097 378 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 378 D C 1.887 178.068 176.300 -0.197 0.000 0.984 378 D CA 0.788 54.756 54.000 -0.054 0.000 0.826 378 D CB -0.015 40.795 40.800 0.017 0.000 0.973 378 D HN 0.187 nan 8.370 nan 0.000 0.460 379 I N 1.052 121.449 120.570 -0.289 0.000 2.179 379 I HA -0.047 4.122 4.170 -0.001 0.000 0.242 379 I C 2.554 178.406 176.117 -0.441 0.000 1.088 379 I CA 1.182 62.294 61.300 -0.313 0.000 1.357 379 I CB -1.455 36.384 38.000 -0.268 0.000 1.051 379 I HN 0.094 nan 8.210 nan 0.000 0.409 380 G N -0.012 108.298 108.800 -0.817 0.000 2.484 380 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.215 380 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.215 380 G C 1.909 176.453 174.900 -0.593 0.000 1.219 380 G CA 0.808 45.307 45.100 -1.002 0.000 0.791 380 G HN 0.282 nan 8.290 nan 0.000 0.550 381 R N 0.027 120.207 120.500 -0.533 0.000 2.105 381 R HA -0.056 4.283 4.340 -0.001 0.000 0.239 381 R C 2.745 178.985 176.300 -0.101 0.000 1.135 381 R CA 1.564 57.596 56.100 -0.113 0.000 0.967 381 R CB -0.441 29.951 30.300 0.154 0.000 0.861 381 R HN 0.330 nan 8.270 nan 0.000 0.442 382 S N 0.506 116.153 115.700 -0.089 0.000 2.383 382 S HA -0.085 4.385 4.470 -0.001 0.000 0.229 382 S C 1.752 176.333 174.600 -0.030 0.000 1.030 382 S CA 1.128 59.289 58.200 -0.064 0.000 1.002 382 S CB -0.098 62.906 63.200 -0.326 0.000 0.829 382 S HN 0.308 nan 8.310 nan 0.000 0.467 383 L N 0.359 121.518 121.223 -0.105 0.000 2.109 383 L HA -0.081 4.259 4.340 -0.001 0.000 0.207 383 L C 2.004 178.852 176.870 -0.036 0.000 1.086 383 L CA 1.020 55.817 54.840 -0.073 0.000 0.760 383 L CB -0.708 41.292 42.059 -0.099 0.000 0.910 383 L HN 0.331 nan 8.230 nan 0.000 0.437 384 L N -1.529 119.653 121.223 -0.069 0.000 2.209 384 L HA 0.009 4.348 4.340 -0.001 0.000 0.207 384 L C 2.320 179.167 176.870 -0.038 0.000 1.094 384 L CA 0.854 55.677 54.840 -0.028 0.000 0.790 384 L CB -1.225 40.804 42.059 -0.049 0.000 0.932 384 L HN 0.036 nan 8.230 nan 0.000 0.447 385 T N -0.571 113.889 114.554 -0.156 0.000 2.577 385 T HA -0.132 4.218 4.350 -0.001 0.000 0.241 385 T C 1.283 175.922 174.700 -0.101 0.000 1.163 385 T CA 1.500 63.309 62.100 -0.486 0.000 1.401 385 T CB -0.428 67.902 68.868 -0.897 0.000 0.956 385 T HN 0.217 nan 8.240 nan 0.000 0.397 386 Y N 2.030 122.260 120.300 -0.117 0.000 2.584 386 Y HA 0.418 4.967 4.550 -0.001 0.000 0.317 386 Y C 1.611 177.510 175.900 -0.000 0.000 1.208 386 Y CA -0.672 57.441 58.100 0.021 0.000 1.299 386 Y CB -1.789 36.717 38.460 0.077 0.000 1.047 386 Y HN 0.575 nan 8.280 nan 0.000 0.506 387 G N 1.712 110.594 108.800 0.138 0.000 2.598 387 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.244 387 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.244 387 G C 0.677 175.586 174.900 0.014 0.000 1.302 387 G CA -0.073 45.065 45.100 0.064 0.000 0.903 387 G HN 0.620 nan 8.290 nan 0.000 0.575 388 R N 0.471 120.963 120.500 -0.015 0.000 2.547 388 R HA 0.285 4.624 4.340 -0.001 0.000 0.258 388 R C 0.731 176.980 176.300 -0.084 0.000 1.115 388 R CA 0.026 56.094 56.100 -0.053 0.000 1.152 388 R CB 0.054 30.328 30.300 -0.043 0.000 1.221 388 R HN 0.483 nan 8.270 nan 0.000 0.539 389 R N 0.421 120.863 120.500 -0.097 0.000 2.674 389 R HA 0.407 4.746 4.340 -0.001 0.000 0.266 389 R C -0.333 175.828 176.300 -0.231 0.000 1.016 389 R CA -0.817 55.194 56.100 -0.148 0.000 1.062 389 R CB 1.290 31.510 30.300 -0.133 0.000 1.142 389 R HN 0.112 nan 8.270 nan 0.000 0.517 390 I N 3.158 123.583 120.570 -0.240 0.000 2.621 390 I HA 0.231 4.400 4.170 -0.001 0.000 0.276 390 I C -1.983 173.936 176.117 -0.331 0.000 1.118 390 I CA -2.450 58.693 61.300 -0.261 0.000 1.159 390 I CB 0.769 38.662 38.000 -0.179 0.000 1.357 390 I HN 0.350 nan 8.210 nan 0.000 0.513 391 P HA -0.083 nan 4.420 nan 0.000 0.249 391 P C 1.751 178.286 177.300 -1.275 0.000 1.227 391 P CA 0.338 62.855 63.100 -0.972 0.000 0.753 391 P CB 0.265 31.050 31.700 -1.525 0.000 0.966 392 L N 0.229 121.170 121.223 -0.470 0.000 2.013 392 L HA -0.222 4.118 4.340 -0.001 0.000 0.212 392 L C 2.100 178.986 176.870 0.027 0.000 1.073 392 L CA 2.427 57.279 54.840 0.020 0.000 0.753 392 L CB -1.124 41.044 42.059 0.182 0.000 0.890 392 L HN 0.020 nan 8.230 nan 0.000 0.432 393 A N -1.591 121.164 122.820 -0.108 0.000 2.021 393 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 393 A C 2.190 179.719 177.584 -0.091 0.000 1.163 393 A CA 1.034 53.032 52.037 -0.066 0.000 0.676 393 A CB -0.518 18.433 19.000 -0.081 0.000 0.818 393 A HN 0.574 nan 8.150 nan 0.000 0.453 394 E N -0.638 119.429 120.200 -0.222 0.000 2.058 394 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 394 E C 1.602 178.169 176.600 -0.055 0.000 0.997 394 E CA 1.507 57.785 56.400 -0.203 0.000 0.801 394 E CB -0.237 29.237 29.700 -0.377 0.000 0.746 394 E HN 0.806 nan 8.360 nan 0.000 0.450 395 W N 1.195 122.520 121.300 0.041 0.000 2.286 395 W HA -0.324 4.336 4.660 -0.000 0.000 0.341 395 W C 2.492 179.055 176.519 0.074 0.000 1.359 395 W CA 0.817 58.204 57.345 0.070 0.000 1.269 395 W CB -0.574 28.937 29.460 0.084 0.000 1.123 395 W HN 0.152 nan 8.180 nan 0.000 0.467 396 E N 0.511 120.916 120.200 0.342 0.000 2.108 396 E HA -0.329 4.020 4.350 -0.001 0.000 0.203 396 E C 2.212 178.911 176.600 0.164 0.000 1.022 396 E CA 2.081 58.623 56.400 0.236 0.000 0.823 396 E CB -0.830 28.963 29.700 0.156 0.000 0.744 396 E HN 0.242 nan 8.360 nan 0.000 0.456 397 S N 0.231 115.994 115.700 0.104 0.000 2.398 397 S HA -0.241 4.228 4.470 -0.001 0.000 0.220 397 S C 2.070 176.733 174.600 0.105 0.000 1.038 397 S CA 1.936 60.182 58.200 0.076 0.000 1.080 397 S CB -0.291 62.926 63.200 0.029 0.000 1.039 397 S HN 0.267 nan 8.310 nan 0.000 0.419 398 R N 0.246 120.820 120.500 0.124 0.000 2.133 398 R HA -0.118 4.221 4.340 -0.001 0.000 0.245 398 R C 2.431 178.835 176.300 0.174 0.000 1.137 398 R CA 2.268 58.462 56.100 0.157 0.000 0.947 398 R CB -0.732 29.701 30.300 0.223 0.000 0.865 398 R HN 0.561 nan 8.270 nan 0.000 0.437 399 I N 0.062 120.759 120.570 0.212 0.000 2.335 399 I HA -0.296 3.874 4.170 -0.001 0.000 0.251 399 I C 2.443 178.640 176.117 0.134 0.000 1.129 399 I CA 1.254 62.658 61.300 0.174 0.000 1.402 399 I CB -0.394 37.719 38.000 0.187 0.000 1.069 399 I HN 0.307 nan 8.210 nan 0.000 0.424 400 A N 0.222 123.120 122.820 0.130 0.000 1.969 400 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 400 A C 2.070 179.704 177.584 0.084 0.000 1.169 400 A CA 1.208 53.307 52.037 0.103 0.000 0.635 400 A CB -0.324 18.732 19.000 0.094 0.000 0.810 400 A HN 0.327 nan 8.150 nan 0.000 0.445 401 E N 0.280 120.531 120.200 0.084 0.000 2.409 401 E HA -0.018 4.332 4.350 -0.001 0.000 0.198 401 E C 0.422 177.065 176.600 0.071 0.000 1.024 401 E CA 0.084 56.527 56.400 0.072 0.000 0.861 401 E CB -0.651 29.094 29.700 0.074 0.000 0.788 401 E HN 0.344 nan 8.360 nan 0.000 0.521 402 V N 2.782 122.744 119.914 0.080 0.000 2.644 402 V HA -0.088 4.031 4.120 -0.001 0.000 0.305 402 V C 0.428 176.558 176.094 0.060 0.000 1.053 402 V CA 0.667 63.011 62.300 0.073 0.000 1.186 402 V CB 0.420 32.289 31.823 0.077 0.000 0.895 402 V HN 0.064 nan 8.190 nan 0.000 0.490 403 D N 3.002 123.434 120.400 0.054 0.000 2.547 403 D HA 0.591 5.231 4.640 -0.001 0.000 0.231 403 D C 0.645 176.970 176.300 0.040 0.000 1.099 403 D CA -0.047 53.980 54.000 0.045 0.000 0.901 403 D CB 2.364 43.188 40.800 0.041 0.000 1.478 403 D HN 0.428 nan 8.370 nan 0.000 0.471 404 A N 2.388 125.229 122.820 0.034 0.000 1.978 404 A HA -0.147 4.172 4.320 -0.001 0.000 0.220 404 A C 1.938 179.538 177.584 0.027 0.000 1.170 404 A CA 1.288 53.343 52.037 0.030 0.000 0.636 404 A CB -0.228 18.787 19.000 0.026 0.000 0.810 404 A HN 0.595 nan 8.150 nan 0.000 0.448 405 R N -0.806 119.710 120.500 0.027 0.000 2.153 405 R HA 0.003 4.343 4.340 -0.001 0.000 0.218 405 R C 1.950 178.268 176.300 0.029 0.000 1.072 405 R CA 1.094 57.207 56.100 0.023 0.000 0.990 405 R CB -0.225 30.087 30.300 0.020 0.000 0.889 405 R HN 0.446 nan 8.270 nan 0.000 0.452 406 V N 0.090 120.028 119.914 0.039 0.000 2.270 406 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 406 V C 2.319 178.448 176.094 0.058 0.000 1.043 406 V CA 1.500 63.831 62.300 0.052 0.000 1.014 406 V CB -0.526 31.333 31.823 0.060 0.000 0.645 406 V HN 0.072 nan 8.190 nan 0.000 0.447 407 V N 0.123 120.069 119.914 0.053 0.000 2.282 407 V HA -0.313 3.806 4.120 -0.001 0.000 0.249 407 V C 2.746 178.868 176.094 0.046 0.000 1.057 407 V CA 2.352 64.684 62.300 0.053 0.000 1.032 407 V CB -0.758 31.090 31.823 0.041 0.000 0.645 407 V HN 0.492 nan 8.190 nan 0.000 0.447 408 R N -0.216 120.300 120.500 0.027 0.000 2.083 408 R HA -0.200 4.140 4.340 -0.001 0.000 0.237 408 R C 2.240 178.549 176.300 0.015 0.000 1.137 408 R CA 1.983 58.088 56.100 0.009 0.000 0.951 408 R CB -0.360 29.938 30.300 -0.004 0.000 0.851 408 R HN 0.655 nan 8.270 nan 0.000 0.434 409 E N 0.131 120.345 120.200 0.024 0.000 2.152 409 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 409 E C 2.015 178.644 176.600 0.049 0.000 0.983 409 E CA 0.959 57.370 56.400 0.018 0.000 0.818 409 E CB 0.094 29.804 29.700 0.017 0.000 0.758 409 E HN 0.099 nan 8.360 nan 0.000 0.467 410 V N 0.845 120.815 119.914 0.094 0.000 2.427 410 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 410 V C 2.318 178.570 176.094 0.263 0.000 1.051 410 V CA 1.243 63.648 62.300 0.174 0.000 1.048 410 V CB -0.381 31.547 31.823 0.175 0.000 0.666 410 V HN 0.452 nan 8.190 nan 0.000 0.456 411 C N 0.446 119.874 119.300 0.213 0.000 2.435 411 C HA -0.088 4.371 4.460 -0.001 0.000 0.279 411 C C 3.025 178.225 174.990 0.349 0.000 1.321 411 C CA 1.325 60.535 59.018 0.321 0.000 1.752 411 C CB -1.020 26.795 27.740 0.126 0.000 1.959 411 C HN 0.653 nan 8.230 nan 0.000 0.500 412 S N 0.796 116.587 115.700 0.152 0.000 2.453 412 S HA -0.094 4.375 4.470 -0.001 0.000 0.231 412 S C 1.729 176.339 174.600 0.018 0.000 1.005 412 S CA 0.774 59.022 58.200 0.080 0.000 0.949 412 S CB -0.186 62.990 63.200 -0.040 0.000 0.774 412 S HN 0.666 nan 8.310 nan 0.000 0.510 413 K N 0.914 121.252 120.400 -0.104 0.000 2.002 413 K HA -0.074 4.245 4.320 -0.001 0.000 0.209 413 K C 1.669 177.986 176.600 -0.472 0.000 1.048 413 K CA 1.412 57.454 56.287 -0.408 0.000 0.930 413 K CB -0.429 31.522 32.500 -0.914 0.000 0.714 413 K HN 0.455 nan 8.250 nan 0.000 0.438 414 Y N -0.632 119.562 120.300 -0.177 0.000 2.365 414 Y HA -0.004 4.545 4.550 -0.001 0.000 0.293 414 Y C 2.017 177.605 175.900 -0.519 0.000 1.119 414 Y CA 0.741 58.600 58.100 -0.401 0.000 1.203 414 Y CB -0.168 37.938 38.460 -0.592 0.000 1.026 414 Y HN -0.044 nan 8.280 nan 0.000 0.549 415 F N -3.016 116.913 119.950 -0.036 0.000 2.453 415 F HA 0.094 4.620 4.527 -0.001 0.000 0.284 415 F C 0.587 176.376 175.800 -0.018 0.000 1.065 415 F CA -0.602 57.323 58.000 -0.124 0.000 1.411 415 F CB -0.635 38.222 39.000 -0.238 0.000 1.131 415 F HN -0.213 nan 8.300 nan 0.000 0.582 416 Y N 2.736 123.086 120.300 0.084 0.000 2.531 416 Y HA 0.172 4.721 4.550 -0.001 0.000 0.347 416 Y C 0.800 176.719 175.900 0.033 0.000 1.024 416 Y CA -0.560 57.568 58.100 0.046 0.000 1.306 416 Y CB -0.158 38.309 38.460 0.012 0.000 1.149 416 Y HN 0.259 nan 8.280 nan 0.000 0.527 417 D N 2.246 122.450 120.400 -0.327 0.000 3.070 417 D HA -0.201 4.438 4.640 -0.001 0.000 0.210 417 D C -0.711 175.553 176.300 -0.059 0.000 1.103 417 D CA 0.699 54.584 54.000 -0.193 0.000 0.980 417 D CB -0.731 40.021 40.800 -0.080 0.000 1.100 417 D HN 0.605 nan 8.370 nan 0.000 0.423 418 Q N -0.221 119.555 119.800 -0.040 0.000 2.193 418 Q HA 0.462 4.801 4.340 -0.001 0.000 0.246 418 Q C -0.107 175.900 176.000 0.012 0.000 0.959 418 Q CA -0.269 55.517 55.803 -0.029 0.000 0.904 418 Q CB 1.769 30.467 28.738 -0.066 0.000 1.238 418 Q HN 0.291 nan 8.270 nan 0.000 0.469 419 C N 3.412 122.735 119.300 0.038 0.000 2.246 419 C HA 0.389 4.848 4.460 -0.001 0.000 0.329 419 C C -1.974 173.111 174.990 0.158 0.000 1.221 419 C CA -1.329 57.765 59.018 0.128 0.000 1.697 419 C CB 0.106 27.931 27.740 0.143 0.000 2.312 419 C HN 0.540 nan 8.230 nan 0.000 0.509 420 P HA 0.197 nan 4.420 nan 0.000 0.267 420 P C -0.887 176.580 177.300 0.279 0.000 1.201 420 P CA 0.242 63.449 63.100 0.178 0.000 0.775 420 P CB 0.516 32.286 31.700 0.117 0.000 0.854 421 A N 2.250 125.183 122.820 0.188 0.000 2.277 421 A HA 0.552 4.872 4.320 -0.001 0.000 0.318 421 A C -0.804 176.886 177.584 0.176 0.000 1.339 421 A CA -0.476 51.655 52.037 0.156 0.000 0.875 421 A CB 0.234 19.267 19.000 0.055 0.000 1.158 421 A HN 0.315 nan 8.150 nan 0.000 0.514 422 V N 1.540 121.575 119.914 0.202 0.000 2.588 422 V HA 0.858 4.977 4.120 -0.001 0.000 0.304 422 V C 0.202 176.384 176.094 0.147 0.000 1.042 422 V CA -0.120 62.281 62.300 0.169 0.000 0.877 422 V CB 1.573 33.494 31.823 0.162 0.000 0.996 422 V HN 1.277 nan 8.190 nan 0.000 0.425 423 A N 2.938 125.832 122.820 0.124 0.000 2.539 423 A HA 1.027 5.346 4.320 -0.001 0.000 0.296 423 A C -0.281 177.390 177.584 0.144 0.000 1.073 423 A CA -0.103 52.027 52.037 0.156 0.000 0.700 423 A CB 2.221 21.355 19.000 0.223 0.000 1.296 423 A HN 1.340 nan 8.150 nan 0.000 0.405 424 G N -0.924 107.999 108.800 0.206 0.000 2.690 424 G HA2 0.601 4.560 3.960 -0.001 0.000 0.291 424 G HA3 0.601 4.560 3.960 -0.001 0.000 0.291 424 G C -1.886 173.193 174.900 0.299 0.000 1.403 424 G CA -0.427 44.787 45.100 0.191 0.000 0.864 424 G HN 1.098 nan 8.290 nan 0.000 0.480 425 F N 2.087 122.099 119.950 0.103 0.000 2.686 425 F HA 0.544 5.070 4.527 -0.001 0.000 0.365 425 F C 0.881 176.688 175.800 0.011 0.000 1.196 425 F CA -0.469 57.544 58.000 0.021 0.000 1.198 425 F CB 0.669 39.627 39.000 -0.071 0.000 1.454 425 F HN 0.789 nan 8.300 nan 0.000 0.539 426 G N 4.011 112.748 108.800 -0.106 0.000 2.902 426 G HA2 0.015 3.975 3.960 -0.001 0.000 0.240 426 G HA3 0.015 3.975 3.960 -0.001 0.000 0.240 426 G C -2.241 172.654 174.900 -0.009 0.000 1.244 426 G CA -0.984 44.097 45.100 -0.032 0.000 0.862 426 G HN 0.427 nan 8.290 nan 0.000 0.603 427 P HA -0.073 nan 4.420 nan 0.000 0.169 427 P C 0.475 177.826 177.300 0.085 0.000 0.959 427 P CA 0.765 63.903 63.100 0.062 0.000 1.293 427 P CB -0.543 31.228 31.700 0.119 0.000 1.566 428 I N 0.136 120.737 120.570 0.051 0.000 3.855 428 I HA 0.076 4.246 4.170 -0.001 0.000 0.327 428 I C 1.968 178.123 176.117 0.064 0.000 1.359 428 I CA 0.041 61.382 61.300 0.069 0.000 1.142 428 I CB -0.468 37.571 38.000 0.065 0.000 1.041 428 I HN 0.158 nan 8.210 nan 0.000 0.403 429 E N 2.072 122.309 120.200 0.062 0.000 2.153 429 E HA -0.283 4.066 4.350 -0.001 0.000 0.194 429 E C 1.941 178.576 176.600 0.059 0.000 0.988 429 E CA 1.144 57.575 56.400 0.053 0.000 0.811 429 E CB 0.163 29.893 29.700 0.050 0.000 0.746 429 E HN 0.634 nan 8.360 nan 0.000 0.466 430 Q N 0.432 120.275 119.800 0.071 0.000 2.246 430 Q HA 0.081 4.420 4.340 -0.001 0.000 0.202 430 Q C -0.364 175.672 176.000 0.060 0.000 0.883 430 Q CA -0.383 55.454 55.803 0.057 0.000 0.952 430 Q CB 0.303 29.071 28.738 0.051 0.000 1.078 430 Q HN 0.110 nan 8.270 nan 0.000 0.493 431 L N 2.579 123.846 121.223 0.073 0.000 2.410 431 L HA 0.333 4.673 4.340 -0.001 0.000 0.273 431 L C -2.232 174.677 176.870 0.064 0.000 1.144 431 L CA -1.829 53.062 54.840 0.085 0.000 0.863 431 L CB 0.532 42.648 42.059 0.095 0.000 1.140 431 L HN 0.057 nan 8.230 nan 0.000 0.463 432 P HA -0.031 nan 4.420 nan 0.000 0.263 432 P C -1.020 176.296 177.300 0.026 0.000 1.175 432 P CA 0.001 63.116 63.100 0.025 0.000 0.761 432 P CB 0.273 31.972 31.700 -0.002 0.000 0.794 433 D N 1.262 121.676 120.400 0.023 0.000 2.443 433 D HA -0.096 4.543 4.640 -0.001 0.000 0.239 433 D C 0.978 177.305 176.300 0.044 0.000 1.136 433 D CA 0.099 54.129 54.000 0.049 0.000 0.879 433 D CB 0.288 41.115 40.800 0.045 0.000 1.195 433 D HN 0.368 nan 8.370 nan 0.000 0.443 434 Y N 3.809 124.120 120.300 0.018 0.000 2.102 434 Y HA -0.321 4.228 4.550 -0.001 0.000 0.280 434 Y C 1.812 177.719 175.900 0.012 0.000 1.178 434 Y CA 2.007 60.119 58.100 0.019 0.000 1.146 434 Y CB -0.205 38.266 38.460 0.019 0.000 0.968 434 Y HN 0.537 nan 8.280 nan 0.000 0.504 435 N N 0.018 118.807 118.700 0.149 0.000 2.192 435 N HA -0.191 4.548 4.740 -0.001 0.000 0.188 435 N C 1.706 177.178 175.510 -0.063 0.000 1.013 435 N CA 1.317 54.407 53.050 0.067 0.000 0.863 435 N CB -0.247 38.291 38.487 0.084 0.000 0.990 435 N HN 0.370 nan 8.380 nan 0.000 0.430 436 R N 0.733 121.181 120.500 -0.086 0.000 2.148 436 R HA 0.080 4.419 4.340 -0.001 0.000 0.223 436 R C 2.081 178.255 176.300 -0.210 0.000 1.088 436 R CA 0.387 56.404 56.100 -0.139 0.000 0.985 436 R CB -0.413 29.828 30.300 -0.097 0.000 0.880 436 R HN 0.384 nan 8.270 nan 0.000 0.451 437 I N -0.335 120.080 120.570 -0.259 0.000 2.585 437 I HA -0.070 4.099 4.170 -0.001 0.000 0.254 437 I C 2.462 178.404 176.117 -0.292 0.000 1.129 437 I CA 0.292 61.428 61.300 -0.274 0.000 1.455 437 I CB -0.168 37.642 38.000 -0.315 0.000 1.111 437 I HN -0.064 nan 8.210 nan 0.000 0.433 438 R N 1.523 121.796 120.500 -0.379 0.000 2.115 438 R HA -0.179 4.161 4.340 -0.001 0.000 0.239 438 R C 2.128 178.355 176.300 -0.121 0.000 1.133 438 R CA 2.341 58.316 56.100 -0.208 0.000 0.935 438 R CB -0.715 29.541 30.300 -0.074 0.000 0.853 438 R HN 0.185 nan 8.270 nan 0.000 0.433 439 S N -0.687 114.918 115.700 -0.159 0.000 2.555 439 S HA 0.043 4.512 4.470 -0.001 0.000 0.230 439 S C 1.554 175.768 174.600 -0.644 0.000 0.978 439 S CA 0.675 58.687 58.200 -0.314 0.000 0.934 439 S CB 0.125 63.141 63.200 -0.305 0.000 0.766 439 S HN 0.672 nan 8.310 nan 0.000 0.533 440 G N 1.618 110.182 108.800 -0.393 0.000 2.484 440 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.218 440 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.218 440 G C 1.070 175.817 174.900 -0.254 0.000 1.130 440 G CA 0.196 45.084 45.100 -0.353 0.000 0.784 440 G HN 0.469 nan 8.290 nan 0.000 0.543 441 M N 0.469 119.954 119.600 -0.192 0.000 2.568 441 M HA 0.337 4.817 4.480 -0.001 0.000 0.226 441 M C -0.164 175.972 176.300 -0.274 0.000 1.148 441 M CA 0.024 55.252 55.300 -0.120 0.000 1.007 441 M CB -0.799 31.794 32.600 -0.012 0.000 1.651 441 M HN 0.277 nan 8.290 nan 0.000 0.488 442 F N -2.106 117.656 119.950 -0.314 0.000 2.613 442 F HA 0.693 5.220 4.527 -0.001 0.000 0.314 442 F C -1.930 173.978 175.800 0.180 0.000 1.075 442 F CA -1.790 55.970 58.000 -0.399 0.000 0.945 442 F CB 0.763 39.521 39.000 -0.403 0.000 1.310 442 F HN -0.106 nan 8.300 nan 0.000 0.467 443 W N 5.304 126.825 121.300 0.367 0.000 2.309 443 W HA 0.476 5.136 4.660 -0.001 0.000 0.332 443 W C 0.041 176.723 176.519 0.271 0.000 0.962 443 W CA -1.006 56.463 57.345 0.207 0.000 1.497 443 W CB 1.333 30.912 29.460 0.200 0.000 1.308 443 W HN 0.632 nan 8.180 nan 0.000 0.384 444 L N 2.547 123.978 121.223 0.346 0.000 2.189 444 L HA 0.331 4.670 4.340 -0.001 0.000 0.199 444 L C 0.993 177.907 176.870 0.074 0.000 1.074 444 L CA 1.672 56.670 54.840 0.263 0.000 0.783 444 L CB -0.207 42.056 42.059 0.339 0.000 0.955 444 L HN 0.196 nan 8.230 nan 0.000 0.460 445 R N -3.704 116.813 120.500 0.028 0.000 2.756 445 R HA 0.445 4.784 4.340 -0.001 0.000 0.273 445 R C -1.597 174.794 176.300 0.151 0.000 1.030 445 R CA -0.694 55.391 56.100 -0.024 0.000 0.887 445 R CB 1.607 31.933 30.300 0.043 0.000 1.274 445 R HN -0.164 nan 8.270 nan 0.000 0.461 446 F N 0.000 119.829 119.950 -0.202 0.000 2.286 446 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 446 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 446 F CB 0.000 38.988 39.000 -0.019 0.000 1.145 446 F HN 0.000 nan 8.300 nan 0.000 0.574