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 1elq_1_B DATA FIRST_RESID 13 DATA SEQUENCE QFPGLANKTY FNFGGQGILP TVALEAITAM YGYLQENGPF SIAANQHIQQ DATA SEQUENCE LIAQLRQALA ETFNVDPNTI TITDNVTTGC DIVLWGLDWH QGDEILLTDC DATA SEQUENCE EHPGIIAIVQ AIAARFGITY RFFPVAATLN QGDAAAVLAN HLGPKTRLVI DATA SEQUENCE LSHLLWNTGQ VLPLAEIMAV CRRHQGNYPV RVLVDGAQSA GSLPLDFSRL DATA SEQUENCE EVDYYAFTGH KWFAGPAGVG GLYIHGDCLG EINPTYVGWR SITYGAKGEP DATA SEQUENCE TGWAEGGKRF EVATSAYPQY AGLLAALQLH QRQGTAEERY QAICQRSEFL DATA SEQUENCE WRGLNQLPHV HCLATSAPQA GLVSFTVDSP LGHRAIVQKL EEQRIYLRTI DATA SEQUENCE ADPDCIRACC HYITDEEEIN HLLARLADFG P 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 13 Q HA 0.000 nan 4.340 nan 0.000 0.214 13 Q C 0.000 175.771 176.000 -0.381 0.000 1.003 13 Q CA 0.000 55.690 55.803 -0.189 0.000 1.022 13 Q CB 0.000 28.585 28.738 -0.256 0.000 1.108 14 F N 1.850 121.785 119.950 -0.025 0.000 2.389 14 F HA 0.366 4.888 4.527 -0.008 0.000 0.327 14 F C -1.552 174.226 175.800 -0.037 0.000 1.204 14 F CA -1.696 56.286 58.000 -0.030 0.000 1.209 14 F CB 1.281 40.265 39.000 -0.027 0.000 1.460 14 F HN -0.085 nan 8.300 nan 0.000 0.537 15 P HA -0.202 nan 4.420 nan 0.000 0.216 15 P C 1.972 179.280 177.300 0.013 0.000 1.154 15 P CA 1.618 64.730 63.100 0.020 0.000 0.865 15 P CB 0.186 31.877 31.700 -0.014 0.000 0.789 16 G N -0.530 108.266 108.800 -0.006 0.000 2.499 16 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.221 16 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.221 16 G C 1.424 176.273 174.900 -0.084 0.000 1.109 16 G CA 0.425 45.478 45.100 -0.078 0.000 0.749 16 G HN 0.260 nan 8.290 nan 0.000 0.568 17 L N 0.449 121.664 121.223 -0.014 0.000 2.201 17 L HA 0.111 4.446 4.340 -0.008 0.000 0.212 17 L C 2.115 179.000 176.870 0.025 0.000 1.105 17 L CA 0.160 55.001 54.840 0.003 0.000 0.775 17 L CB -0.410 41.676 42.059 0.046 0.000 0.913 17 L HN 0.255 nan 8.230 nan 0.000 0.440 18 A N 0.227 123.063 122.820 0.026 0.000 2.440 18 A HA 0.189 4.504 4.320 -0.008 0.000 0.251 18 A C 0.698 178.305 177.584 0.038 0.000 1.089 18 A CA 0.253 52.309 52.037 0.031 0.000 0.779 18 A CB -0.068 18.947 19.000 0.025 0.000 1.022 18 A HN 0.592 nan 8.150 nan 0.000 0.492 19 N N -1.293 117.437 118.700 0.050 0.000 2.878 19 N HA -0.206 4.529 4.740 -0.008 0.000 0.247 19 N C -0.376 175.206 175.510 0.119 0.000 1.021 19 N CA 1.996 55.087 53.050 0.067 0.000 0.873 19 N CB -1.392 37.127 38.487 0.054 0.000 1.128 19 N HN 0.987 nan 8.380 nan 0.000 0.571 20 K N -2.591 117.896 120.400 0.145 0.000 2.522 20 K HA 0.718 5.033 4.320 -0.008 0.000 0.275 20 K C -1.288 175.471 176.600 0.264 0.000 1.006 20 K CA -0.949 55.498 56.287 0.267 0.000 0.890 20 K CB 1.688 34.382 32.500 0.323 0.000 1.475 20 K HN -0.141 nan 8.250 nan 0.000 0.441 21 T N 1.737 116.514 114.554 0.371 0.000 3.150 21 T HA 0.184 4.529 4.350 -0.008 0.000 0.383 21 T C -1.779 173.124 174.700 0.337 0.000 1.313 21 T CA -0.393 61.904 62.100 0.327 0.000 1.235 21 T CB -0.423 68.726 68.868 0.469 0.000 1.088 21 T HN 0.456 nan 8.240 nan 0.000 0.556 22 Y N 2.185 122.464 120.300 -0.035 0.000 2.383 22 Y HA 0.425 4.970 4.550 -0.009 0.000 0.344 22 Y C -0.279 175.335 175.900 -0.478 0.000 0.986 22 Y CA -0.759 57.232 58.100 -0.182 0.000 1.175 22 Y CB 0.367 38.592 38.460 -0.391 0.000 1.152 22 Y HN 0.603 nan 8.280 nan 0.000 0.511 23 F N 3.668 123.361 119.950 -0.429 0.000 2.835 23 F HA 0.281 4.803 4.527 -0.008 0.000 0.342 23 F C 0.374 175.894 175.800 -0.467 0.000 1.202 23 F CA -0.320 57.545 58.000 -0.225 0.000 1.240 23 F CB 0.261 39.267 39.000 0.009 0.000 1.005 23 F HN 0.458 nan 8.300 nan 0.000 0.507 24 N N -0.287 117.746 118.700 -1.111 0.000 2.401 24 N HA 0.165 4.900 4.740 -0.008 0.000 0.264 24 N C 1.070 176.259 175.510 -0.535 0.000 1.238 24 N CA 0.029 52.613 53.050 -0.776 0.000 0.889 24 N CB -0.167 37.864 38.487 -0.761 0.000 1.196 24 N HN 0.166 nan 8.380 nan 0.000 0.511 25 F N -0.001 119.724 119.950 -0.375 0.000 2.269 25 F HA -0.005 4.517 4.527 -0.008 0.000 0.301 25 F C 2.397 177.708 175.800 -0.815 0.000 1.082 25 F CA 0.889 58.572 58.000 -0.529 0.000 1.360 25 F CB -0.303 38.122 39.000 -0.958 0.000 1.041 25 F HN 0.166 nan 8.300 nan 0.000 0.512 26 G N -0.557 107.973 108.800 -0.451 0.000 2.650 26 G HA2 0.086 4.041 3.960 -0.008 0.000 0.214 26 G HA3 0.086 4.041 3.960 -0.008 0.000 0.214 26 G C 1.791 176.688 174.900 -0.007 0.000 1.136 26 G CA 0.671 45.675 45.100 -0.161 0.000 0.789 26 G HN 0.495 nan 8.290 nan 0.000 0.536 27 G N -0.956 107.826 108.800 -0.030 0.000 2.564 27 G HA2 0.334 4.289 3.960 -0.008 0.000 0.212 27 G HA3 0.334 4.289 3.960 -0.008 0.000 0.212 27 G C 0.485 175.427 174.900 0.069 0.000 1.199 27 G CA 0.311 45.453 45.100 0.069 0.000 0.832 27 G HN 0.481 nan 8.290 nan 0.000 0.565 28 Q N -0.940 118.900 119.800 0.066 0.000 2.386 28 Q HA 0.507 4.842 4.340 -0.008 0.000 0.274 28 Q C -0.728 175.336 176.000 0.106 0.000 1.011 28 Q CA -0.672 55.207 55.803 0.126 0.000 0.867 28 Q CB 1.743 30.628 28.738 0.244 0.000 1.409 28 Q HN 0.361 nan 8.270 nan 0.000 0.395 29 G N 2.619 111.494 108.800 0.126 0.000 2.507 29 G HA2 0.390 4.345 3.960 -0.008 0.000 0.271 29 G HA3 0.390 4.345 3.960 -0.008 0.000 0.271 29 G C -0.139 174.839 174.900 0.130 0.000 1.189 29 G CA -0.516 44.709 45.100 0.209 0.000 0.859 29 G HN 0.541 nan 8.290 nan 0.000 0.542 30 I N 1.086 121.717 120.570 0.102 0.000 2.533 30 I HA 0.038 4.203 4.170 -0.008 0.000 0.284 30 I C 0.451 176.724 176.117 0.259 0.000 1.109 30 I CA -0.449 60.861 61.300 0.017 0.000 1.412 30 I CB 0.969 38.969 38.000 0.000 0.000 1.396 30 I HN 0.223 nan 8.210 nan 0.000 0.543 31 L N 10.860 132.162 121.223 0.131 0.000 2.418 31 L HA 0.316 4.651 4.340 -0.008 0.000 0.274 31 L C -1.923 174.955 176.870 0.013 0.000 1.135 31 L CA -0.962 53.948 54.840 0.118 0.000 0.870 31 L CB 0.310 42.407 42.059 0.064 0.000 1.154 31 L HN 0.392 nan 8.230 nan 0.000 0.462 32 P HA 0.084 nan 4.420 nan 0.000 0.272 32 P C 0.281 177.413 177.300 -0.280 0.000 1.223 32 P CA -0.261 62.513 63.100 -0.543 0.000 0.784 32 P CB 0.697 31.880 31.700 -0.861 0.000 0.923 33 T N 1.138 115.528 114.554 -0.273 0.000 2.699 33 T HA -0.132 4.213 4.350 -0.008 0.000 0.268 33 T C 1.708 176.338 174.700 -0.117 0.000 1.036 33 T CA 2.250 64.261 62.100 -0.148 0.000 1.147 33 T CB -0.915 67.877 68.868 -0.126 0.000 0.862 33 T HN 0.427 nan 8.240 nan 0.000 0.446 34 V N 0.911 120.735 119.914 -0.150 0.000 2.469 34 V HA -0.096 4.019 4.120 -0.008 0.000 0.251 34 V C 2.636 178.691 176.094 -0.065 0.000 1.064 34 V CA 1.506 63.746 62.300 -0.099 0.000 1.066 34 V CB -1.604 30.151 31.823 -0.113 0.000 0.667 34 V HN 0.463 nan 8.190 nan 0.000 0.461 35 A N 0.616 123.392 122.820 -0.072 0.000 1.872 35 A HA -0.025 4.290 4.320 -0.008 0.000 0.214 35 A C 2.147 179.736 177.584 0.008 0.000 1.187 35 A CA 1.833 53.859 52.037 -0.018 0.000 0.614 35 A CB -0.670 18.331 19.000 0.000 0.000 0.826 35 A HN 0.537 nan 8.150 nan 0.000 0.442 36 L N 0.313 121.535 121.223 -0.002 0.000 2.046 36 L HA -0.166 4.169 4.340 -0.008 0.000 0.208 36 L C 2.179 179.069 176.870 0.033 0.000 1.077 36 L CA 2.425 57.279 54.840 0.024 0.000 0.747 36 L CB -0.718 41.345 42.059 0.008 0.000 0.896 36 L HN 0.536 nan 8.230 nan 0.000 0.432 37 E N -0.560 119.646 120.200 0.011 0.000 2.058 37 E HA -0.256 4.089 4.350 -0.008 0.000 0.194 37 E C 2.171 178.793 176.600 0.036 0.000 0.997 37 E CA 1.304 57.716 56.400 0.020 0.000 0.801 37 E CB -0.352 29.348 29.700 0.001 0.000 0.746 37 E HN 0.662 nan 8.360 nan 0.000 0.450 38 A N 0.973 123.808 122.820 0.026 0.000 1.902 38 A HA -0.169 4.146 4.320 -0.008 0.000 0.217 38 A C 2.164 179.772 177.584 0.040 0.000 1.181 38 A CA 1.053 53.108 52.037 0.030 0.000 0.623 38 A CB -0.547 18.462 19.000 0.016 0.000 0.818 38 A HN 0.141 nan 8.150 nan 0.000 0.443 39 I N -0.453 120.148 120.570 0.052 0.000 2.142 39 I HA -0.243 3.923 4.170 -0.008 0.000 0.240 39 I C 2.628 178.818 176.117 0.121 0.000 1.078 39 I CA 1.862 63.197 61.300 0.058 0.000 1.343 39 I CB -0.774 37.292 38.000 0.110 0.000 1.046 39 I HN 0.260 nan 8.210 nan 0.000 0.405 40 T N 0.869 115.525 114.554 0.170 0.000 2.720 40 T HA -0.200 4.146 4.350 -0.008 0.000 0.268 40 T C 2.024 176.833 174.700 0.182 0.000 1.037 40 T CA 1.528 63.758 62.100 0.216 0.000 1.144 40 T CB -0.391 68.554 68.868 0.128 0.000 0.864 40 T HN 0.494 nan 8.240 nan 0.000 0.444 41 A N 1.152 124.043 122.820 0.117 0.000 1.933 41 A HA -0.065 4.250 4.320 -0.008 0.000 0.218 41 A C 2.233 179.897 177.584 0.133 0.000 1.175 41 A CA 1.779 53.884 52.037 0.113 0.000 0.628 41 A CB -0.635 18.418 19.000 0.088 0.000 0.814 41 A HN 0.392 nan 8.150 nan 0.000 0.444 42 M N -1.355 118.291 119.600 0.077 0.000 2.117 42 M HA -0.072 4.403 4.480 -0.008 0.000 0.262 42 M C 1.810 178.133 176.300 0.038 0.000 1.065 42 M CA 1.457 56.779 55.300 0.037 0.000 1.114 42 M CB -0.898 31.655 32.600 -0.079 0.000 1.361 42 M HN 0.480 nan 8.290 nan 0.000 0.408 43 Y N -0.661 119.709 120.300 0.117 0.000 2.224 43 Y HA -0.123 4.422 4.550 -0.008 0.000 0.289 43 Y C 2.348 178.306 175.900 0.097 0.000 1.146 43 Y CA 1.370 59.530 58.100 0.100 0.000 1.182 43 Y CB -0.912 37.589 38.460 0.068 0.000 0.983 43 Y HN 0.387 nan 8.280 nan 0.000 0.524 44 G N -1.223 107.720 108.800 0.239 0.000 2.418 44 G HA2 -0.342 3.613 3.960 -0.008 0.000 0.217 44 G HA3 -0.342 3.613 3.960 -0.008 0.000 0.217 44 G C 1.444 176.413 174.900 0.115 0.000 1.158 44 G CA 0.939 46.128 45.100 0.148 0.000 0.771 44 G HN 0.467 nan 8.290 nan 0.000 0.545 45 Y N 1.204 121.510 120.300 0.011 0.000 2.181 45 Y HA -0.013 4.532 4.550 -0.008 0.000 0.288 45 Y C 2.547 178.414 175.900 -0.056 0.000 1.146 45 Y CA 1.263 59.323 58.100 -0.067 0.000 1.164 45 Y CB -0.198 38.175 38.460 -0.145 0.000 0.982 45 Y HN 0.112 nan 8.280 nan 0.000 0.515 46 L N -0.058 121.327 121.223 0.269 0.000 2.056 46 L HA -0.231 4.104 4.340 -0.008 0.000 0.207 46 L C 2.652 179.573 176.870 0.086 0.000 1.078 46 L CA 1.801 56.759 54.840 0.196 0.000 0.749 46 L CB -0.713 41.470 42.059 0.206 0.000 0.901 46 L HN 0.294 nan 8.230 nan 0.000 0.433 47 Q N 0.494 120.347 119.800 0.088 0.000 2.020 47 Q HA -0.290 4.045 4.340 -0.008 0.000 0.202 47 Q C 2.116 178.103 176.000 -0.022 0.000 0.982 47 Q CA 2.091 57.923 55.803 0.049 0.000 0.838 47 Q CB 0.033 28.806 28.738 0.058 0.000 0.899 47 Q HN 0.342 nan 8.270 nan 0.000 0.423 48 E N 0.456 120.606 120.200 -0.082 0.000 2.110 48 E HA -0.152 4.193 4.350 -0.008 0.000 0.193 48 E C 1.008 177.489 176.600 -0.198 0.000 0.988 48 E CA 1.746 58.057 56.400 -0.148 0.000 0.804 48 E CB 0.031 29.608 29.700 -0.207 0.000 0.745 48 E HN 0.432 nan 8.360 nan 0.000 0.458 49 N N -1.166 117.363 118.700 -0.284 0.000 2.205 49 N HA 0.183 4.918 4.740 -0.008 0.000 0.201 49 N C 0.478 175.926 175.510 -0.102 0.000 1.128 49 N CA 0.679 53.569 53.050 -0.266 0.000 0.867 49 N CB 1.692 39.844 38.487 -0.557 0.000 0.996 49 N HN 0.239 nan 8.380 nan 0.000 0.503 50 G N 1.456 110.235 108.800 -0.035 0.000 3.535 50 G HA2 0.092 4.047 3.960 -0.008 0.000 0.169 50 G HA3 0.092 4.047 3.960 -0.008 0.000 0.169 50 G C -1.806 173.134 174.900 0.067 0.000 1.241 50 G CA -0.035 45.086 45.100 0.034 0.000 1.334 50 G HN -0.056 nan 8.290 nan 0.000 0.717 51 P HA 0.124 nan 4.420 nan 0.000 0.226 51 P C -0.284 177.113 177.300 0.162 0.000 1.153 51 P CA 0.584 63.770 63.100 0.142 0.000 0.777 51 P CB 0.284 32.087 31.700 0.171 0.000 0.794 52 F N 1.799 121.773 119.950 0.040 0.000 2.375 52 F HA 0.427 4.949 4.527 -0.008 0.000 0.361 52 F C -0.097 175.705 175.800 0.003 0.000 1.117 52 F CA -0.106 57.906 58.000 0.021 0.000 1.037 52 F CB 1.165 40.166 39.000 0.002 0.000 1.192 52 F HN -0.085 nan 8.300 nan 0.000 0.452 53 S N 4.388 119.980 115.700 -0.181 0.000 2.636 53 S HA 0.400 4.865 4.470 -0.008 0.000 0.266 53 S C 0.440 174.943 174.600 -0.161 0.000 1.147 53 S CA -0.925 57.237 58.200 -0.062 0.000 0.815 53 S CB 0.733 63.930 63.200 -0.005 0.000 1.119 53 S HN 0.533 nan 8.310 nan 0.000 0.470 54 I N 1.103 121.628 120.570 -0.076 0.000 2.179 54 I HA -0.114 4.051 4.170 -0.008 0.000 0.242 54 I C 2.925 179.012 176.117 -0.050 0.000 1.088 54 I CA 1.850 63.107 61.300 -0.073 0.000 1.357 54 I CB -0.822 37.158 38.000 -0.032 0.000 1.051 54 I HN 0.846 nan 8.210 nan 0.000 0.409 55 A N 0.754 123.565 122.820 -0.015 0.000 1.877 55 A HA -0.149 4.166 4.320 -0.008 0.000 0.216 55 A C 2.545 180.193 177.584 0.107 0.000 1.186 55 A CA 1.924 53.987 52.037 0.043 0.000 0.620 55 A CB -0.914 18.101 19.000 0.025 0.000 0.822 55 A HN 0.426 nan 8.150 nan 0.000 0.443 56 A N 0.270 123.133 122.820 0.072 0.000 1.873 56 A HA -0.184 4.131 4.320 -0.008 0.000 0.215 56 A C 1.891 179.465 177.584 -0.016 0.000 1.186 56 A CA 1.844 53.955 52.037 0.123 0.000 0.616 56 A CB -0.676 18.359 19.000 0.059 0.000 0.823 56 A HN 0.540 nan 8.150 nan 0.000 0.442 57 N N -0.221 118.380 118.700 -0.165 0.000 2.166 57 N HA -0.194 4.541 4.740 -0.008 0.000 0.186 57 N C 1.845 177.275 175.510 -0.134 0.000 1.019 57 N CA 1.589 54.498 53.050 -0.236 0.000 0.856 57 N CB -0.534 37.727 38.487 -0.377 0.000 0.993 57 N HN 0.798 nan 8.380 nan 0.000 0.426 58 Q N -0.080 119.678 119.800 -0.070 0.000 2.084 58 Q HA -0.205 4.130 4.340 -0.008 0.000 0.202 58 Q C 1.863 177.846 176.000 -0.028 0.000 0.978 58 Q CA 1.449 57.231 55.803 -0.034 0.000 0.844 58 Q CB -0.159 28.581 28.738 0.002 0.000 0.898 58 Q HN 0.486 nan 8.270 nan 0.000 0.426 59 H N 0.079 119.073 119.070 -0.127 0.000 2.387 59 H HA -0.052 4.499 4.556 -0.008 0.000 0.299 59 H C 1.808 176.985 175.328 -0.253 0.000 1.090 59 H CA 2.011 57.916 56.048 -0.238 0.000 1.332 59 H CB -0.044 29.444 29.762 -0.458 0.000 1.386 59 H HN 0.297 nan 8.280 nan 0.000 0.516 60 I N 0.098 120.565 120.570 -0.173 0.000 2.252 60 I HA -0.283 3.882 4.170 -0.008 0.000 0.245 60 I C 2.302 178.265 176.117 -0.257 0.000 1.102 60 I CA 1.386 62.495 61.300 -0.317 0.000 1.385 60 I CB -0.307 37.378 38.000 -0.525 0.000 1.064 60 I HN 0.421 nan 8.210 nan 0.000 0.414 61 Q N 0.242 119.937 119.800 -0.176 0.000 2.124 61 Q HA -0.254 4.081 4.340 -0.008 0.000 0.202 61 Q C 2.214 178.161 176.000 -0.088 0.000 0.977 61 Q CA 1.356 57.103 55.803 -0.093 0.000 0.850 61 Q CB -0.142 28.568 28.738 -0.047 0.000 0.901 61 Q HN 0.601 nan 8.270 nan 0.000 0.429 62 Q N 0.219 119.939 119.800 -0.134 0.000 2.119 62 Q HA -0.141 4.194 4.340 -0.008 0.000 0.201 62 Q C 2.131 178.032 176.000 -0.166 0.000 0.972 62 Q CA 0.854 56.572 55.803 -0.142 0.000 0.847 62 Q CB -0.096 28.541 28.738 -0.169 0.000 0.903 62 Q HN 0.259 nan 8.270 nan 0.000 0.433 63 L N 0.488 121.573 121.223 -0.231 0.000 2.056 63 L HA -0.120 4.215 4.340 -0.008 0.000 0.207 63 L C 1.906 178.759 176.870 -0.029 0.000 1.078 63 L CA 1.526 56.265 54.840 -0.169 0.000 0.749 63 L CB -0.235 41.707 42.059 -0.195 0.000 0.901 63 L HN 0.159 nan 8.230 nan 0.000 0.433 64 I N -0.110 120.471 120.570 0.020 0.000 2.226 64 I HA -0.285 3.880 4.170 -0.008 0.000 0.245 64 I C 2.623 178.749 176.117 0.015 0.000 1.100 64 I CA 1.190 62.546 61.300 0.093 0.000 1.374 64 I CB -0.653 37.427 38.000 0.132 0.000 1.057 64 I HN 0.394 nan 8.210 nan 0.000 0.413 65 A N 0.151 122.967 122.820 -0.007 0.000 1.902 65 A HA -0.261 4.054 4.320 -0.008 0.000 0.217 65 A C 2.245 179.815 177.584 -0.024 0.000 1.181 65 A CA 1.593 53.624 52.037 -0.011 0.000 0.623 65 A CB -0.595 18.394 19.000 -0.018 0.000 0.818 65 A HN 0.471 nan 8.150 nan 0.000 0.443 66 Q N -1.218 118.557 119.800 -0.042 0.000 2.079 66 Q HA -0.128 4.207 4.340 -0.008 0.000 0.200 66 Q C 2.084 178.056 176.000 -0.046 0.000 0.974 66 Q CA 1.428 57.201 55.803 -0.050 0.000 0.840 66 Q CB -0.292 28.405 28.738 -0.069 0.000 0.898 66 Q HN 0.609 nan 8.270 nan 0.000 0.430 67 L N 0.682 121.878 121.223 -0.044 0.000 2.109 67 L HA -0.119 4.216 4.340 -0.008 0.000 0.207 67 L C 2.270 179.112 176.870 -0.047 0.000 1.086 67 L CA 1.669 56.473 54.840 -0.060 0.000 0.760 67 L CB -0.342 41.658 42.059 -0.097 0.000 0.910 67 L HN 0.014 nan 8.230 nan 0.000 0.437 68 R N -0.902 119.583 120.500 -0.025 0.000 2.081 68 R HA -0.227 4.109 4.340 -0.008 0.000 0.235 68 R C 2.374 178.687 176.300 0.020 0.000 1.131 68 R CA 1.720 57.830 56.100 0.018 0.000 0.960 68 R CB -0.236 30.082 30.300 0.030 0.000 0.856 68 R HN 0.478 nan 8.270 nan 0.000 0.436 69 Q N 0.333 120.131 119.800 -0.004 0.000 2.084 69 Q HA -0.083 4.252 4.340 -0.008 0.000 0.202 69 Q C 1.748 177.722 176.000 -0.043 0.000 0.978 69 Q CA 2.171 57.966 55.803 -0.014 0.000 0.844 69 Q CB -0.299 28.426 28.738 -0.021 0.000 0.898 69 Q HN 0.413 nan 8.270 nan 0.000 0.426 70 A N 0.014 122.795 122.820 -0.066 0.000 1.933 70 A HA -0.107 4.208 4.320 -0.008 0.000 0.218 70 A C 2.110 179.590 177.584 -0.173 0.000 1.175 70 A CA 1.366 53.335 52.037 -0.113 0.000 0.628 70 A CB -0.690 18.241 19.000 -0.114 0.000 0.814 70 A HN 0.455 nan 8.150 nan 0.000 0.444 71 L N -0.939 120.211 121.223 -0.123 0.000 2.093 71 L HA -0.146 4.189 4.340 -0.008 0.000 0.208 71 L C 3.075 179.901 176.870 -0.073 0.000 1.085 71 L CA 0.893 55.652 54.840 -0.136 0.000 0.755 71 L CB -0.469 41.664 42.059 0.123 0.000 0.904 71 L HN 0.434 nan 8.230 nan 0.000 0.435 72 A N 0.072 122.903 122.820 0.019 0.000 1.877 72 A HA -0.220 4.096 4.320 -0.008 0.000 0.216 72 A C 2.155 179.704 177.584 -0.058 0.000 1.186 72 A CA 1.653 53.725 52.037 0.059 0.000 0.620 72 A CB -0.424 18.614 19.000 0.064 0.000 0.822 72 A HN 0.441 nan 8.150 nan 0.000 0.443 73 E N -0.791 119.341 120.200 -0.113 0.000 2.110 73 E HA -0.122 4.223 4.350 -0.008 0.000 0.193 73 E C 2.019 178.467 176.600 -0.255 0.000 0.988 73 E CA 1.461 57.772 56.400 -0.148 0.000 0.804 73 E CB -0.344 29.282 29.700 -0.123 0.000 0.745 73 E HN 0.595 nan 8.360 nan 0.000 0.458 74 T N 0.566 114.877 114.554 -0.405 0.000 2.720 74 T HA -0.152 4.193 4.350 -0.008 0.000 0.268 74 T C 1.178 175.412 174.700 -0.776 0.000 1.037 74 T CA 1.229 62.935 62.100 -0.656 0.000 1.144 74 T CB -0.221 68.015 68.868 -1.054 0.000 0.864 74 T HN 0.167 nan 8.240 nan 0.000 0.444 75 F N 0.584 120.284 119.950 -0.417 0.000 2.664 75 F HA 0.373 4.895 4.527 -0.008 0.000 0.303 75 F C 0.987 176.473 175.800 -0.525 0.000 1.092 75 F CA -0.625 56.951 58.000 -0.707 0.000 1.305 75 F CB -0.244 38.090 39.000 -1.111 0.000 1.054 75 F HN 0.002 nan 8.300 nan 0.000 0.565 76 N N 1.270 119.857 118.700 -0.188 0.000 2.756 76 N HA -0.174 4.561 4.740 -0.008 0.000 0.248 76 N C -0.895 174.585 175.510 -0.051 0.000 1.062 76 N CA 0.797 53.778 53.050 -0.114 0.000 0.696 76 N CB -1.109 37.309 38.487 -0.115 0.000 0.946 76 N HN 0.243 nan 8.380 nan 0.000 0.548 77 V N -3.591 116.321 119.914 -0.003 0.000 3.158 77 V HA 0.661 4.776 4.120 -0.008 0.000 0.311 77 V C 0.291 176.436 176.094 0.085 0.000 1.181 77 V CA -1.147 61.198 62.300 0.075 0.000 1.054 77 V CB 1.838 33.774 31.823 0.188 0.000 1.085 77 V HN 0.153 nan 8.190 nan 0.000 0.446 78 D N 1.059 121.517 120.400 0.097 0.000 2.382 78 D HA 0.325 4.960 4.640 -0.008 0.000 0.245 78 D C -1.841 174.521 176.300 0.103 0.000 1.120 78 D CA -1.517 52.527 54.000 0.073 0.000 0.890 78 D CB 2.132 42.962 40.800 0.050 0.000 1.201 78 D HN 0.362 nan 8.370 nan 0.000 0.433 79 P HA -0.135 nan 4.420 nan 0.000 0.219 79 P C 0.769 178.125 177.300 0.093 0.000 1.146 79 P CA 1.009 64.161 63.100 0.087 0.000 0.808 79 P CB 0.041 31.773 31.700 0.053 0.000 0.779 80 N N -0.929 117.815 118.700 0.073 0.000 2.520 80 N HA -0.109 4.626 4.740 -0.008 0.000 0.185 80 N C 0.989 176.543 175.510 0.074 0.000 1.068 80 N CA 1.657 54.744 53.050 0.062 0.000 0.911 80 N CB -1.826 36.684 38.487 0.039 0.000 0.961 80 N HN 0.183 nan 8.380 nan 0.000 0.446 81 T N -3.181 111.437 114.554 0.107 0.000 3.107 81 T HA 0.279 4.624 4.350 -0.008 0.000 0.249 81 T C 0.449 175.255 174.700 0.176 0.000 1.096 81 T CA -0.342 61.812 62.100 0.091 0.000 1.012 81 T CB -0.065 68.881 68.868 0.130 0.000 0.977 81 T HN -0.008 nan 8.240 nan 0.000 0.527 82 I N 2.349 123.048 120.570 0.215 0.000 2.377 82 I HA 0.406 4.572 4.170 -0.008 0.000 0.293 82 I C -0.157 176.072 176.117 0.186 0.000 0.987 82 I CA -0.518 60.940 61.300 0.263 0.000 1.185 82 I CB 1.289 39.465 38.000 0.293 0.000 1.341 82 I HN 0.060 nan 8.210 nan 0.000 0.455 83 T N 7.029 121.686 114.554 0.173 0.000 2.797 83 T HA 0.607 4.952 4.350 -0.008 0.000 0.279 83 T C 0.178 174.913 174.700 0.059 0.000 0.991 83 T CA -0.359 61.818 62.100 0.128 0.000 0.979 83 T CB 1.500 70.463 68.868 0.159 0.000 0.943 83 T HN 0.236 nan 8.240 nan 0.000 0.444 84 I N 3.751 124.340 120.570 0.032 0.000 2.342 84 I HA 0.395 4.560 4.170 -0.008 0.000 0.291 84 I C 1.065 177.174 176.117 -0.013 0.000 1.010 84 I CA -0.276 61.001 61.300 -0.038 0.000 1.308 84 I CB 1.212 39.130 38.000 -0.137 0.000 1.400 84 I HN 0.729 nan 8.210 nan 0.000 0.488 85 T N -0.016 114.514 114.554 -0.040 0.000 2.724 85 T HA 0.359 4.705 4.350 -0.008 0.000 0.274 85 T C 0.234 174.953 174.700 0.032 0.000 0.984 85 T CA -0.681 61.415 62.100 -0.007 0.000 1.024 85 T CB 1.779 70.610 68.868 -0.062 0.000 1.320 85 T HN 0.398 nan 8.240 nan 0.000 0.555 86 D N 0.539 120.963 120.400 0.040 0.000 2.327 86 D HA 0.197 4.832 4.640 -0.008 0.000 0.205 86 D C 0.319 176.648 176.300 0.049 0.000 0.989 86 D CA 0.732 54.769 54.000 0.062 0.000 0.873 86 D CB 0.000 40.826 40.800 0.043 0.000 0.955 86 D HN 0.732 nan 8.370 nan 0.000 0.515 87 N N -2.349 116.367 118.700 0.027 0.000 3.308 87 N HA 0.077 4.812 4.740 -0.008 0.000 0.276 87 N C 0.307 175.821 175.510 0.006 0.000 1.533 87 N CA -0.676 52.410 53.050 0.059 0.000 0.878 87 N CB 1.013 39.520 38.487 0.034 0.000 1.566 87 N HN -0.309 nan 8.380 nan 0.000 0.546 88 V N 0.015 119.948 119.914 0.030 0.000 2.261 88 V HA -0.219 3.896 4.120 -0.008 0.000 0.246 88 V C 1.989 178.027 176.094 -0.093 0.000 1.047 88 V CA 2.611 64.889 62.300 -0.037 0.000 1.015 88 V CB -1.241 30.558 31.823 -0.040 0.000 0.642 88 V HN 0.862 nan 8.190 nan 0.000 0.446 89 T N -0.293 114.199 114.554 -0.102 0.000 2.665 89 T HA -0.262 4.083 4.350 -0.008 0.000 0.268 89 T C 1.932 176.574 174.700 -0.097 0.000 1.035 89 T CA 2.260 64.293 62.100 -0.112 0.000 1.151 89 T CB -0.557 68.252 68.868 -0.098 0.000 0.862 89 T HN 0.551 nan 8.240 nan 0.000 0.438 90 T N 1.132 115.635 114.554 -0.085 0.000 2.737 90 T HA -0.093 4.252 4.350 -0.008 0.000 0.269 90 T C 2.235 176.864 174.700 -0.118 0.000 1.040 90 T CA 1.378 63.422 62.100 -0.094 0.000 1.142 90 T CB -0.916 67.910 68.868 -0.070 0.000 0.861 90 T HN 0.566 nan 8.240 nan 0.000 0.456 91 G N 0.249 108.970 108.800 -0.133 0.000 2.440 91 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.218 91 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.218 91 G C 1.897 176.695 174.900 -0.170 0.000 1.154 91 G CA 1.099 46.103 45.100 -0.161 0.000 0.767 91 G HN 0.555 nan 8.290 nan 0.000 0.552 92 C N 0.395 119.606 119.300 -0.148 0.000 2.429 92 C HA -0.009 4.446 4.460 -0.008 0.000 0.277 92 C C 2.546 177.452 174.990 -0.139 0.000 1.262 92 C CA 0.691 59.616 59.018 -0.156 0.000 1.733 92 C CB -0.581 27.073 27.740 -0.142 0.000 2.010 92 C HN 0.454 nan 8.230 nan 0.000 0.483 93 D N 0.761 121.111 120.400 -0.084 0.000 2.117 93 D HA -0.083 4.552 4.640 -0.008 0.000 0.197 93 D C 1.967 178.289 176.300 0.036 0.000 0.987 93 D CA 1.187 55.212 54.000 0.043 0.000 0.829 93 D CB -0.255 40.550 40.800 0.008 0.000 0.961 93 D HN 0.485 nan 8.370 nan 0.000 0.460 94 I N 0.629 121.127 120.570 -0.120 0.000 2.127 94 I HA -0.255 3.911 4.170 -0.008 0.000 0.241 94 I C 2.528 178.458 176.117 -0.312 0.000 1.075 94 I CA 0.751 61.918 61.300 -0.222 0.000 1.334 94 I CB -0.225 37.565 38.000 -0.349 0.000 1.040 94 I HN -0.112 nan 8.210 nan 0.000 0.405 95 V N 1.036 120.726 119.914 -0.373 0.000 2.261 95 V HA -0.270 3.845 4.120 -0.008 0.000 0.246 95 V C 2.376 178.243 176.094 -0.379 0.000 1.047 95 V CA 1.729 63.721 62.300 -0.513 0.000 1.015 95 V CB -0.562 30.871 31.823 -0.650 0.000 0.642 95 V HN 0.341 nan 8.190 nan 0.000 0.446 96 L N -1.724 119.353 121.223 -0.243 0.000 1.994 96 L HA -0.197 4.138 4.340 -0.008 0.000 0.208 96 L C 2.407 179.248 176.870 -0.049 0.000 1.071 96 L CA 2.082 56.837 54.840 -0.142 0.000 0.745 96 L CB -0.559 41.334 42.059 -0.278 0.000 0.892 96 L HN 0.374 nan 8.230 nan 0.000 0.431 97 W N -0.364 120.934 121.300 -0.004 0.000 2.595 97 W HA 0.006 4.661 4.660 -0.008 0.000 0.257 97 W C 2.352 178.849 176.519 -0.036 0.000 1.267 97 W CA 0.655 58.037 57.345 0.062 0.000 1.300 97 W CB -0.389 29.085 29.460 0.024 0.000 1.120 97 W HN 0.101 nan 8.180 nan 0.000 0.618 98 G N 0.233 109.051 108.800 0.031 0.000 2.464 98 G HA2 -0.031 3.924 3.960 -0.008 0.000 0.217 98 G HA3 -0.031 3.924 3.960 -0.008 0.000 0.217 98 G C 0.599 175.345 174.900 -0.257 0.000 1.138 98 G CA -0.118 44.924 45.100 -0.097 0.000 0.793 98 G HN -0.033 nan 8.290 nan 0.000 0.539 99 L N 1.074 122.024 121.223 -0.455 0.000 2.456 99 L HA 0.126 4.461 4.340 -0.008 0.000 0.272 99 L C 0.108 176.409 176.870 -0.950 0.000 1.189 99 L CA -0.469 53.883 54.840 -0.814 0.000 0.846 99 L CB 0.843 42.114 42.059 -1.314 0.000 1.111 99 L HN -0.007 nan 8.230 nan 0.000 0.475 100 D N 2.908 122.828 120.400 -0.800 0.000 2.551 100 D HA 0.076 4.711 4.640 -0.008 0.000 0.223 100 D C -0.712 174.978 176.300 -1.017 0.000 1.144 100 D CA -0.225 53.360 54.000 -0.692 0.000 1.025 100 D CB -0.072 40.495 40.800 -0.389 0.000 1.085 100 D HN 0.134 nan 8.370 nan 0.000 0.506 101 W N 1.898 122.669 121.300 -0.882 0.000 2.251 101 W HA 0.238 4.893 4.660 -0.008 0.000 0.327 101 W C 0.618 176.773 176.519 -0.608 0.000 1.361 101 W CA -0.331 56.539 57.345 -0.792 0.000 1.234 101 W CB 0.405 29.397 29.460 -0.779 0.000 1.212 101 W HN 0.321 nan 8.180 nan 0.000 0.557 102 H N 1.106 120.296 119.070 0.200 0.000 2.495 102 H HA 0.189 4.740 4.556 -0.008 0.000 0.348 102 H C -0.182 175.280 175.328 0.223 0.000 1.113 102 H CA -1.219 54.948 56.048 0.199 0.000 1.195 102 H CB 1.140 31.007 29.762 0.175 0.000 1.521 102 H HN 0.304 nan 8.280 nan 0.000 0.509 103 Q N 1.185 121.170 119.800 0.308 0.000 2.348 103 Q HA -0.006 4.329 4.340 -0.008 0.000 0.331 103 Q C 0.896 177.004 176.000 0.180 0.000 1.099 103 Q CA 1.350 57.277 55.803 0.207 0.000 1.021 103 Q CB 0.429 29.264 28.738 0.160 0.000 1.166 103 Q HN 1.142 nan 8.270 nan 0.000 0.393 104 G N 2.552 111.428 108.800 0.128 0.000 2.199 104 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.254 104 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.254 104 G C -0.229 174.760 174.900 0.148 0.000 0.982 104 G CA 0.097 45.264 45.100 0.111 0.000 0.632 104 G HN 0.639 nan 8.290 nan 0.000 0.529 105 D N 0.871 121.391 120.400 0.200 0.000 2.399 105 D HA 0.477 5.113 4.640 -0.008 0.000 0.241 105 D C 0.480 176.850 176.300 0.118 0.000 1.133 105 D CA 0.385 54.535 54.000 0.250 0.000 0.890 105 D CB 0.926 41.933 40.800 0.345 0.000 1.201 105 D HN 0.541 nan 8.370 nan 0.000 0.432 106 E N 1.468 121.742 120.200 0.123 0.000 2.212 106 E HA 0.491 4.836 4.350 -0.008 0.000 0.268 106 E C -1.047 175.556 176.600 0.005 0.000 0.902 106 E CA -0.659 55.760 56.400 0.030 0.000 0.779 106 E CB 1.118 30.841 29.700 0.040 0.000 1.172 106 E HN 0.339 nan 8.360 nan 0.000 0.409 107 I N 5.048 125.574 120.570 -0.073 0.000 2.406 107 I HA 0.270 4.435 4.170 -0.008 0.000 0.290 107 I C -0.655 175.433 176.117 -0.048 0.000 0.999 107 I CA -0.718 60.532 61.300 -0.084 0.000 1.124 107 I CB 1.303 39.165 38.000 -0.229 0.000 1.289 107 I HN 0.425 nan 8.210 nan 0.000 0.441 108 L N 7.426 128.641 121.223 -0.013 0.000 2.296 108 L HA 0.553 4.888 4.340 -0.008 0.000 0.286 108 L C -0.937 176.029 176.870 0.160 0.000 1.023 108 L CA -0.703 54.166 54.840 0.050 0.000 0.812 108 L CB 1.326 43.384 42.059 -0.003 0.000 1.223 108 L HN 0.389 nan 8.230 nan 0.000 0.421 109 L N 1.994 123.301 121.223 0.140 0.000 2.354 109 L HA 0.537 4.872 4.340 -0.008 0.000 0.269 109 L C 0.677 177.521 176.870 -0.044 0.000 1.005 109 L CA -0.442 54.464 54.840 0.111 0.000 0.819 109 L CB 2.032 44.090 42.059 -0.002 0.000 1.311 109 L HN 0.607 nan 8.230 nan 0.000 0.423 110 T N -2.999 111.299 114.554 -0.426 0.000 2.748 110 T HA 0.107 4.452 4.350 -0.008 0.000 0.304 110 T C 0.586 175.152 174.700 -0.223 0.000 1.041 110 T CA -0.200 61.347 62.100 -0.921 0.000 1.033 110 T CB 0.494 68.958 68.868 -0.673 0.000 0.995 110 T HN 0.745 nan 8.240 nan 0.000 0.536 111 D N -0.975 119.282 120.400 -0.238 0.000 2.325 111 D HA 0.082 4.718 4.640 -0.008 0.000 0.234 111 D C 0.497 176.714 176.300 -0.139 0.000 1.122 111 D CA -0.422 53.470 54.000 -0.179 0.000 0.850 111 D CB -1.046 39.645 40.800 -0.183 0.000 0.921 111 D HN 0.455 nan 8.370 nan 0.000 0.513 112 C N 0.996 120.252 119.300 -0.074 0.000 2.969 112 C HA 0.266 4.721 4.460 -0.008 0.000 0.260 112 C C 0.211 175.271 174.990 0.118 0.000 1.618 112 C CA -0.672 58.376 59.018 0.050 0.000 1.774 112 C CB -0.705 27.067 27.740 0.055 0.000 3.063 112 C HN 0.133 nan 8.230 nan 0.000 0.506 113 E N 0.504 120.729 120.200 0.041 0.000 2.318 113 E HA 0.198 4.543 4.350 -0.008 0.000 0.265 113 E C -0.322 176.222 176.600 -0.092 0.000 1.069 113 E CA -0.169 56.216 56.400 -0.024 0.000 0.893 113 E CB 0.496 30.194 29.700 -0.003 0.000 1.076 113 E HN 0.515 nan 8.360 nan 0.000 0.414 114 H N 2.707 121.527 119.070 -0.417 0.000 2.815 114 H HA 0.023 4.574 4.556 -0.008 0.000 0.350 114 H C -1.310 173.851 175.328 -0.280 0.000 1.080 114 H CA -0.936 54.730 56.048 -0.637 0.000 1.433 114 H CB 0.919 30.227 29.762 -0.756 0.000 1.432 114 H HN 0.205 nan 8.280 nan 0.000 0.592 115 P HA -0.176 nan 4.420 nan 0.000 0.216 115 P C 1.310 178.591 177.300 -0.031 0.000 1.150 115 P CA 1.887 64.890 63.100 -0.161 0.000 0.843 115 P CB -0.084 31.518 31.700 -0.162 0.000 0.787 116 G N -0.197 108.684 108.800 0.134 0.000 2.422 116 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.218 116 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.218 116 G C 1.504 176.414 174.900 0.017 0.000 1.146 116 G CA 0.398 45.568 45.100 0.117 0.000 0.769 116 G HN 0.168 nan 8.290 nan 0.000 0.547 117 I N 0.973 121.540 120.570 -0.005 0.000 2.252 117 I HA -0.008 4.157 4.170 -0.008 0.000 0.245 117 I C 2.665 178.711 176.117 -0.118 0.000 1.102 117 I CA 0.365 61.616 61.300 -0.083 0.000 1.385 117 I CB -0.331 37.608 38.000 -0.102 0.000 1.064 117 I HN 0.136 nan 8.210 nan 0.000 0.414 118 I N 0.291 120.807 120.570 -0.089 0.000 2.194 118 I HA -0.369 3.796 4.170 -0.008 0.000 0.246 118 I C 2.578 178.586 176.117 -0.181 0.000 1.093 118 I CA 1.541 62.766 61.300 -0.126 0.000 1.355 118 I CB -0.549 37.447 38.000 -0.006 0.000 1.046 118 I HN 0.202 nan 8.210 nan 0.000 0.413 119 A N 0.831 123.592 122.820 -0.098 0.000 1.978 119 A HA -0.177 4.139 4.320 -0.008 0.000 0.220 119 A C 2.269 179.795 177.584 -0.097 0.000 1.170 119 A CA 1.478 53.469 52.037 -0.076 0.000 0.636 119 A CB -0.750 18.238 19.000 -0.019 0.000 0.810 119 A HN 0.418 nan 8.150 nan 0.000 0.448 120 I N -0.588 119.914 120.570 -0.113 0.000 2.202 120 I HA -0.198 3.967 4.170 -0.008 0.000 0.242 120 I C 2.324 178.261 176.117 -0.299 0.000 1.091 120 I CA 1.099 62.320 61.300 -0.131 0.000 1.368 120 I CB -0.469 37.447 38.000 -0.142 0.000 1.058 120 I HN 0.140 nan 8.210 nan 0.000 0.410 121 V N 0.729 120.422 119.914 -0.368 0.000 2.324 121 V HA -0.333 3.782 4.120 -0.008 0.000 0.250 121 V C 2.444 178.229 176.094 -0.515 0.000 1.060 121 V CA 1.942 63.930 62.300 -0.521 0.000 1.042 121 V CB -0.836 30.608 31.823 -0.633 0.000 0.650 121 V HN 0.505 nan 8.190 nan 0.000 0.450 122 Q N -0.383 119.162 119.800 -0.424 0.000 2.119 122 Q HA -0.119 4.217 4.340 -0.008 0.000 0.201 122 Q C 2.439 178.355 176.000 -0.140 0.000 0.972 122 Q CA 1.589 57.249 55.803 -0.239 0.000 0.847 122 Q CB -0.386 28.273 28.738 -0.131 0.000 0.903 122 Q HN 0.686 nan 8.270 nan 0.000 0.433 123 A N 1.011 123.753 122.820 -0.131 0.000 1.902 123 A HA -0.144 4.171 4.320 -0.008 0.000 0.217 123 A C 2.003 179.495 177.584 -0.153 0.000 1.181 123 A CA 1.014 53.033 52.037 -0.030 0.000 0.623 123 A CB -0.497 18.597 19.000 0.157 0.000 0.818 123 A HN 0.287 nan 8.150 nan 0.000 0.443 124 I N -0.538 119.782 120.570 -0.417 0.000 2.546 124 I HA -0.198 3.967 4.170 -0.008 0.000 0.255 124 I C 2.885 178.811 176.117 -0.318 0.000 1.163 124 I CA 0.870 61.847 61.300 -0.537 0.000 1.457 124 I CB -0.421 37.076 38.000 -0.838 0.000 1.092 124 I HN 0.389 nan 8.210 nan 0.000 0.434 125 A N 1.057 123.718 122.820 -0.264 0.000 1.873 125 A HA -0.125 4.190 4.320 -0.008 0.000 0.215 125 A C 2.544 180.081 177.584 -0.079 0.000 1.186 125 A CA 1.743 53.701 52.037 -0.132 0.000 0.616 125 A CB -0.723 18.291 19.000 0.022 0.000 0.823 125 A HN 0.397 nan 8.150 nan 0.000 0.442 126 A N -0.847 121.931 122.820 -0.070 0.000 2.015 126 A HA -0.082 4.233 4.320 -0.008 0.000 0.219 126 A C 2.166 179.693 177.584 -0.096 0.000 1.163 126 A CA 1.961 53.968 52.037 -0.050 0.000 0.646 126 A CB -0.351 18.635 19.000 -0.022 0.000 0.806 126 A HN 0.457 nan 8.150 nan 0.000 0.448 127 R N -1.387 119.005 120.500 -0.180 0.000 2.080 127 R HA 0.130 4.465 4.340 -0.008 0.000 0.222 127 R C 0.722 176.687 176.300 -0.558 0.000 1.107 127 R CA 1.486 57.352 56.100 -0.391 0.000 0.980 127 R CB -0.347 29.645 30.300 -0.514 0.000 0.879 127 R HN 0.470 nan 8.270 nan 0.000 0.439 128 F N -1.031 118.913 119.950 -0.008 0.000 2.682 128 F HA 0.387 4.909 4.527 -0.008 0.000 0.308 128 F C 1.080 176.893 175.800 0.021 0.000 1.093 128 F CA 0.135 58.157 58.000 0.036 0.000 1.244 128 F CB 1.100 40.148 39.000 0.079 0.000 1.052 128 F HN 0.217 nan 8.300 nan 0.000 0.573 129 G N 2.250 111.102 108.800 0.087 0.000 2.225 129 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.264 129 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.264 129 G C 0.107 175.037 174.900 0.051 0.000 1.060 129 G CA 0.361 45.498 45.100 0.061 0.000 0.833 129 G HN 0.457 nan 8.290 nan 0.000 0.498 130 I N -1.559 119.005 120.570 -0.010 0.000 2.934 130 I HA 0.949 5.114 4.170 -0.008 0.000 0.315 130 I C 0.578 176.648 176.117 -0.078 0.000 0.997 130 I CA -0.242 61.011 61.300 -0.079 0.000 1.184 130 I CB 1.529 39.328 38.000 -0.334 0.000 1.400 130 I HN 0.388 nan 8.210 nan 0.000 0.549 131 T N 0.585 115.091 114.554 -0.081 0.000 2.926 131 T HA 0.791 5.136 4.350 -0.008 0.000 0.289 131 T C -0.947 173.721 174.700 -0.053 0.000 1.054 131 T CA -0.603 61.444 62.100 -0.088 0.000 1.015 131 T CB 1.544 70.350 68.868 -0.103 0.000 1.167 131 T HN 1.026 nan 8.240 nan 0.000 0.526 132 Y N -1.236 118.939 120.300 -0.207 0.000 2.552 132 Y HA 0.818 5.363 4.550 -0.008 0.000 0.337 132 Y C -0.980 174.734 175.900 -0.311 0.000 1.094 132 Y CA -1.404 56.529 58.100 -0.279 0.000 1.028 132 Y CB 1.493 39.737 38.460 -0.360 0.000 1.321 132 Y HN 1.090 nan 8.280 nan 0.000 0.456 133 R N 1.509 121.882 120.500 -0.212 0.000 2.764 133 R HA 0.676 5.011 4.340 -0.008 0.000 0.270 133 R C -2.080 174.048 176.300 -0.285 0.000 1.014 133 R CA -0.912 55.028 56.100 -0.268 0.000 0.904 133 R CB 1.987 32.249 30.300 -0.062 0.000 1.236 133 R HN 0.567 nan 8.270 nan 0.000 0.466 134 F N 1.114 121.140 119.950 0.127 0.000 2.425 134 F HA 0.527 5.050 4.527 -0.007 0.000 0.331 134 F C -0.081 175.752 175.800 0.056 0.000 1.085 134 F CA -0.967 57.078 58.000 0.076 0.000 1.028 134 F CB 1.208 40.211 39.000 0.005 0.000 1.177 134 F HN 0.419 nan 8.300 nan 0.000 0.487 135 F N 0.970 120.887 119.950 -0.055 0.000 2.469 135 F HA 0.654 5.176 4.527 -0.008 0.000 0.332 135 F C -2.946 172.778 175.800 -0.127 0.000 1.103 135 F CA -4.050 53.706 58.000 -0.406 0.000 0.979 135 F CB 0.568 39.147 39.000 -0.703 0.000 1.137 135 F HN 0.110 nan 8.300 nan 0.000 0.463 136 P HA 0.063 nan 4.420 nan 0.000 0.274 136 P C 0.382 177.676 177.300 -0.010 0.000 1.291 136 P CA -0.019 63.076 63.100 -0.009 0.000 0.815 136 P CB 1.486 33.225 31.700 0.064 0.000 0.897 137 V N 1.289 121.143 119.914 -0.101 0.000 3.570 137 V HA 0.197 4.312 4.120 -0.008 0.000 0.257 137 V C 2.149 178.228 176.094 -0.026 0.000 1.272 137 V CA 1.102 63.371 62.300 -0.052 0.000 1.079 137 V CB -0.788 30.962 31.823 -0.122 0.000 0.829 137 V HN 0.303 nan 8.190 nan 0.000 0.454 138 A N 1.660 124.455 122.820 -0.042 0.000 1.892 138 A HA -0.087 4.228 4.320 -0.008 0.000 0.218 138 A C 2.416 179.999 177.584 -0.003 0.000 1.188 138 A CA 2.792 54.815 52.037 -0.023 0.000 0.631 138 A CB -1.154 17.824 19.000 -0.037 0.000 0.822 138 A HN 1.189 nan 8.150 nan 0.000 0.447 139 A N -0.515 122.308 122.820 0.004 0.000 2.178 139 A HA -0.009 4.306 4.320 -0.008 0.000 0.218 139 A C 2.018 179.619 177.584 0.028 0.000 1.157 139 A CA 2.012 54.060 52.037 0.018 0.000 0.689 139 A CB -1.124 17.892 19.000 0.026 0.000 0.787 139 A HN 0.853 nan 8.150 nan 0.000 0.465 140 T N -2.819 111.754 114.554 0.031 0.000 3.188 140 T HA 0.203 4.548 4.350 -0.008 0.000 0.250 140 T C 1.336 176.056 174.700 0.033 0.000 1.077 140 T CA 0.483 62.606 62.100 0.039 0.000 0.967 140 T CB -0.188 68.712 68.868 0.053 0.000 1.006 140 T HN 0.162 nan 8.240 nan 0.000 0.552 141 L N 1.866 123.105 121.223 0.027 0.000 2.017 141 L HA 0.059 4.394 4.340 -0.008 0.000 0.208 141 L C 1.559 178.445 176.870 0.027 0.000 1.073 141 L CA 1.795 56.650 54.840 0.025 0.000 0.745 141 L CB -0.506 41.568 42.059 0.025 0.000 0.894 141 L HN 0.248 nan 8.230 nan 0.000 0.432 142 N N -1.351 117.370 118.700 0.034 0.000 2.220 142 N HA 0.094 4.829 4.740 -0.008 0.000 0.195 142 N C -0.071 175.460 175.510 0.036 0.000 1.123 142 N CA 0.320 53.393 53.050 0.039 0.000 0.874 142 N CB 0.690 39.208 38.487 0.053 0.000 0.995 142 N HN 0.597 nan 8.380 nan 0.000 0.498 143 Q N -1.325 118.496 119.800 0.035 0.000 2.854 143 Q HA 0.627 4.962 4.340 -0.008 0.000 0.331 143 Q C 0.208 176.231 176.000 0.039 0.000 0.859 143 Q CA -0.477 55.347 55.803 0.035 0.000 0.787 143 Q CB 0.529 29.288 28.738 0.035 0.000 1.410 143 Q HN -0.020 nan 8.270 nan 0.000 0.510 144 G N 0.092 108.916 108.800 0.040 0.000 2.692 144 G HA2 -0.003 3.952 3.960 -0.008 0.000 0.248 144 G HA3 -0.003 3.952 3.960 -0.008 0.000 0.248 144 G C -1.169 173.761 174.900 0.051 0.000 1.340 144 G CA 0.093 45.221 45.100 0.048 0.000 0.896 144 G HN 0.961 nan 8.290 nan 0.000 0.570 145 D N -0.727 119.710 120.400 0.062 0.000 2.736 145 D HA 0.599 5.234 4.640 -0.008 0.000 0.243 145 D C 0.925 177.278 176.300 0.088 0.000 1.304 145 D CA 0.453 54.492 54.000 0.064 0.000 0.934 145 D CB 1.212 42.044 40.800 0.054 0.000 1.382 145 D HN 0.893 nan 8.370 nan 0.000 0.571 146 A N 3.098 125.978 122.820 0.099 0.000 2.015 146 A HA 0.115 4.430 4.320 -0.008 0.000 0.219 146 A C 1.971 179.645 177.584 0.150 0.000 1.163 146 A CA 1.706 53.834 52.037 0.152 0.000 0.646 146 A CB -0.165 18.927 19.000 0.153 0.000 0.806 146 A HN 0.588 nan 8.150 nan 0.000 0.448 147 A N 0.084 122.958 122.820 0.091 0.000 1.873 147 A HA 0.196 4.512 4.320 -0.008 0.000 0.215 147 A C 2.501 180.106 177.584 0.034 0.000 1.186 147 A CA 1.894 53.960 52.037 0.049 0.000 0.616 147 A CB -1.027 17.994 19.000 0.035 0.000 0.823 147 A HN 1.000 nan 8.150 nan 0.000 0.442 148 A N -0.505 122.346 122.820 0.052 0.000 1.933 148 A HA -0.011 4.305 4.320 -0.008 0.000 0.218 148 A C 2.219 179.848 177.584 0.075 0.000 1.175 148 A CA 1.823 53.891 52.037 0.051 0.000 0.628 148 A CB -0.934 18.098 19.000 0.052 0.000 0.814 148 A HN 0.395 nan 8.150 nan 0.000 0.444 149 V N -0.251 119.732 119.914 0.116 0.000 2.343 149 V HA -0.235 3.880 4.120 -0.008 0.000 0.247 149 V C 2.473 178.665 176.094 0.162 0.000 1.051 149 V CA 1.926 64.343 62.300 0.195 0.000 1.036 149 V CB -0.849 31.122 31.823 0.246 0.000 0.654 149 V HN 0.595 nan 8.190 nan 0.000 0.451 150 L N 1.031 122.226 121.223 -0.047 0.000 1.989 150 L HA -0.129 4.207 4.340 -0.008 0.000 0.211 150 L C 2.527 179.299 176.870 -0.163 0.000 1.071 150 L CA 2.469 57.070 54.840 -0.398 0.000 0.749 150 L CB -1.217 40.568 42.059 -0.457 0.000 0.890 150 L HN 0.230 nan 8.230 nan 0.000 0.431 151 A N -0.208 122.571 122.820 -0.069 0.000 1.881 151 A HA -0.385 3.930 4.320 -0.008 0.000 0.219 151 A C 2.336 179.924 177.584 0.008 0.000 1.215 151 A CA 3.079 55.102 52.037 -0.022 0.000 0.648 151 A CB -1.974 17.031 19.000 0.008 0.000 0.832 151 A HN 0.681 nan 8.150 nan 0.000 0.455 152 N N -0.899 117.827 118.700 0.044 0.000 2.247 152 N HA -0.270 4.465 4.740 -0.008 0.000 0.189 152 N C 1.577 177.017 175.510 -0.117 0.000 1.009 152 N CA 2.330 55.376 53.050 -0.008 0.000 0.872 152 N CB -0.883 37.612 38.487 0.014 0.000 0.980 152 N HN 0.869 nan 8.380 nan 0.000 0.436 153 H N -1.898 117.125 119.070 -0.079 0.000 2.750 153 H HA 0.385 4.937 4.556 -0.008 0.000 0.263 153 H C 0.091 175.351 175.328 -0.115 0.000 0.964 153 H CA -0.673 55.328 56.048 -0.079 0.000 1.205 153 H CB 0.214 29.927 29.762 -0.082 0.000 1.454 153 H HN 0.321 nan 8.280 nan 0.000 0.503 154 L N 1.646 122.837 121.223 -0.052 0.000 2.578 154 L HA 0.241 4.577 4.340 -0.008 0.000 0.279 154 L C 1.093 177.931 176.870 -0.053 0.000 1.227 154 L CA 0.709 55.445 54.840 -0.173 0.000 0.900 154 L CB -0.012 41.883 42.059 -0.272 0.000 1.144 154 L HN 0.366 nan 8.230 nan 0.000 0.496 155 G N 3.932 112.700 108.800 -0.053 0.000 2.730 155 G HA2 0.566 4.522 3.960 -0.008 0.000 0.289 155 G HA3 0.566 4.522 3.960 -0.008 0.000 0.289 155 G C -2.366 172.659 174.900 0.207 0.000 1.341 155 G CA -0.758 44.401 45.100 0.098 0.000 0.932 155 G HN 0.447 nan 8.290 nan 0.000 0.481 156 P HA 0.042 nan 4.420 nan 0.000 0.218 156 P C 1.357 178.748 177.300 0.151 0.000 1.149 156 P CA 1.078 64.273 63.100 0.158 0.000 0.817 156 P CB 0.344 32.081 31.700 0.062 0.000 0.785 157 K N -1.536 118.951 120.400 0.144 0.000 2.374 157 K HA 0.118 4.433 4.320 -0.008 0.000 0.196 157 K C 0.040 176.794 176.600 0.256 0.000 1.023 157 K CA 0.149 56.559 56.287 0.205 0.000 1.103 157 K CB -0.011 32.582 32.500 0.154 0.000 0.848 157 K HN 0.083 nan 8.250 nan 0.000 0.528 158 T N 0.855 115.509 114.554 0.167 0.000 2.853 158 T HA 0.055 4.400 4.350 -0.008 0.000 0.298 158 T C 0.865 175.659 174.700 0.158 0.000 0.978 158 T CA 0.269 62.423 62.100 0.090 0.000 1.152 158 T CB 1.397 70.228 68.868 -0.062 0.000 0.914 158 T HN 0.255 nan 8.240 nan 0.000 0.539 159 R N 1.973 122.529 120.500 0.094 0.000 2.310 159 R HA 0.412 4.747 4.340 -0.008 0.000 0.199 159 R C -0.293 175.997 176.300 -0.018 0.000 0.891 159 R CA -0.045 56.035 56.100 -0.035 0.000 1.060 159 R CB 0.382 30.475 30.300 -0.345 0.000 1.188 159 R HN 0.468 nan 8.270 nan 0.000 0.607 160 L N 0.842 122.100 121.223 0.059 0.000 2.445 160 L HA 0.509 4.844 4.340 -0.008 0.000 0.262 160 L C -1.664 175.224 176.870 0.031 0.000 0.974 160 L CA -0.806 54.071 54.840 0.062 0.000 0.822 160 L CB 2.491 44.649 42.059 0.165 0.000 1.339 160 L HN -0.245 nan 8.230 nan 0.000 0.409 161 V N 5.379 125.304 119.914 0.019 0.000 2.555 161 V HA 0.567 4.682 4.120 -0.008 0.000 0.302 161 V C -0.284 175.840 176.094 0.050 0.000 1.038 161 V CA -0.432 61.887 62.300 0.031 0.000 0.887 161 V CB 1.867 33.685 31.823 -0.008 0.000 0.991 161 V HN 0.586 nan 8.190 nan 0.000 0.434 162 I N 6.131 126.744 120.570 0.071 0.000 2.436 162 I HA 0.621 4.786 4.170 -0.008 0.000 0.289 162 I C -1.017 175.127 176.117 0.044 0.000 1.010 162 I CA -0.635 60.676 61.300 0.018 0.000 1.098 162 I CB 1.689 39.665 38.000 -0.041 0.000 1.266 162 I HN 0.524 nan 8.210 nan 0.000 0.434 163 L N 2.832 124.060 121.223 0.008 0.000 2.466 163 L HA 0.659 4.995 4.340 -0.008 0.000 0.258 163 L C -0.735 176.111 176.870 -0.040 0.000 0.973 163 L CA -0.470 54.372 54.840 0.004 0.000 0.826 163 L CB 2.020 44.124 42.059 0.076 0.000 1.372 163 L HN 0.267 nan 8.230 nan 0.000 0.409 164 S N -0.074 115.613 115.700 -0.020 0.000 2.475 164 S HA 0.283 4.748 4.470 -0.008 0.000 0.281 164 S C 0.753 175.397 174.600 0.074 0.000 1.198 164 S CA -0.154 58.044 58.200 -0.003 0.000 1.063 164 S CB 0.368 63.581 63.200 0.022 0.000 0.972 164 S HN 0.925 nan 8.310 nan 0.000 0.486 165 H N 2.008 121.047 119.070 -0.051 0.000 2.352 165 H HA -0.001 4.550 4.556 -0.008 0.000 0.299 165 H C 0.402 175.743 175.328 0.022 0.000 1.097 165 H CA 0.939 56.991 56.048 0.007 0.000 1.311 165 H CB 0.143 29.943 29.762 0.064 0.000 1.377 165 H HN 0.329 nan 8.280 nan 0.000 0.504 166 L N 1.869 123.159 121.223 0.112 0.000 2.343 166 L HA 0.283 4.618 4.340 -0.008 0.000 0.278 166 L C -1.299 175.631 176.870 0.100 0.000 0.996 166 L CA -0.481 54.378 54.840 0.032 0.000 0.831 166 L CB 1.340 43.353 42.059 -0.077 0.000 1.232 166 L HN 0.074 nan 8.230 nan 0.000 0.413 167 L N 5.566 126.857 121.223 0.113 0.000 2.462 167 L HA 0.051 4.387 4.340 -0.008 0.000 0.272 167 L C 0.986 178.015 176.870 0.265 0.000 1.166 167 L CA -0.221 54.727 54.840 0.181 0.000 0.880 167 L CB 0.484 42.619 42.059 0.126 0.000 1.142 167 L HN 0.899 nan 8.230 nan 0.000 0.473 168 W N 4.594 125.926 121.300 0.054 0.000 2.595 168 W HA -0.118 4.538 4.660 -0.007 0.000 0.257 168 W C 1.197 177.746 176.519 0.048 0.000 1.267 168 W CA 1.024 58.417 57.345 0.080 0.000 1.300 168 W CB -0.986 28.545 29.460 0.119 0.000 1.120 168 W HN 0.825 nan 8.180 nan 0.000 0.618 169 N N 0.637 119.210 118.700 -0.211 0.000 2.428 169 N HA -0.082 4.653 4.740 -0.008 0.000 0.181 169 N C 1.685 177.090 175.510 -0.175 0.000 1.028 169 N CA 1.575 54.374 53.050 -0.418 0.000 0.877 169 N CB -0.831 37.402 38.487 -0.423 0.000 1.064 169 N HN 0.014 nan 8.380 nan 0.000 0.434 170 T N -4.563 109.958 114.554 -0.056 0.000 3.014 170 T HA 0.386 4.732 4.350 -0.008 0.000 0.250 170 T C 1.549 176.256 174.700 0.010 0.000 1.060 170 T CA 0.462 62.547 62.100 -0.025 0.000 1.040 170 T CB 0.320 69.183 68.868 -0.008 0.000 0.971 170 T HN 0.445 nan 8.240 nan 0.000 0.497 171 G N 1.279 110.099 108.800 0.034 0.000 2.141 171 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.242 171 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.242 171 G C -0.167 174.743 174.900 0.017 0.000 0.982 171 G CA 0.219 45.342 45.100 0.038 0.000 0.662 171 G HN 0.904 nan 8.290 nan 0.000 0.527 172 Q N 0.181 119.996 119.800 0.025 0.000 2.327 172 Q HA 0.499 4.834 4.340 -0.008 0.000 0.254 172 Q C -0.041 175.976 176.000 0.027 0.000 0.952 172 Q CA -0.416 55.398 55.803 0.019 0.000 0.884 172 Q CB 1.069 29.823 28.738 0.027 0.000 1.224 172 Q HN 0.213 nan 8.270 nan 0.000 0.422 173 V N 5.618 125.543 119.914 0.019 0.000 2.348 173 V HA 0.127 4.242 4.120 -0.008 0.000 0.270 173 V C -0.100 176.046 176.094 0.085 0.000 1.037 173 V CA -0.573 61.745 62.300 0.030 0.000 0.872 173 V CB 0.842 32.658 31.823 -0.012 0.000 1.002 173 V HN 0.709 nan 8.190 nan 0.000 0.464 174 L N 9.098 130.406 121.223 0.142 0.000 2.456 174 L HA 0.293 4.628 4.340 -0.008 0.000 0.272 174 L C -1.497 175.460 176.870 0.144 0.000 1.189 174 L CA -1.434 53.486 54.840 0.134 0.000 0.846 174 L CB 0.363 42.499 42.059 0.128 0.000 1.111 174 L HN 0.456 nan 8.230 nan 0.000 0.475 175 P HA -0.019 nan 4.420 nan 0.000 0.241 175 P C 0.901 178.229 177.300 0.046 0.000 1.760 175 P CA -0.226 62.918 63.100 0.073 0.000 1.081 175 P CB 0.373 32.107 31.700 0.058 0.000 1.975 176 L N 3.179 124.418 121.223 0.026 0.000 2.013 176 L HA -0.212 4.123 4.340 -0.008 0.000 0.212 176 L C 2.456 179.299 176.870 -0.045 0.000 1.073 176 L CA 2.360 57.157 54.840 -0.072 0.000 0.753 176 L CB -1.320 40.560 42.059 -0.299 0.000 0.890 176 L HN 0.239 nan 8.230 nan 0.000 0.432 177 A N -0.716 122.095 122.820 -0.015 0.000 1.865 177 A HA -0.250 4.065 4.320 -0.008 0.000 0.217 177 A C 2.098 179.678 177.584 -0.007 0.000 1.191 177 A CA 1.948 53.979 52.037 -0.010 0.000 0.623 177 A CB -0.750 18.254 19.000 0.006 0.000 0.826 177 A HN 0.540 nan 8.150 nan 0.000 0.444 178 E N -0.110 120.093 120.200 0.005 0.000 2.204 178 E HA -0.070 4.275 4.350 -0.008 0.000 0.195 178 E C 1.685 178.285 176.600 0.001 0.000 0.990 178 E CA 0.958 57.362 56.400 0.007 0.000 0.821 178 E CB -0.293 29.417 29.700 0.017 0.000 0.750 178 E HN 0.716 nan 8.360 nan 0.000 0.477 179 I N -0.092 120.478 120.570 -0.001 0.000 2.617 179 I HA -0.166 3.999 4.170 -0.008 0.000 0.256 179 I C 1.819 177.918 176.117 -0.029 0.000 1.167 179 I CA 0.458 61.752 61.300 -0.010 0.000 1.469 179 I CB -0.065 37.941 38.000 0.010 0.000 1.098 179 I HN 0.176 nan 8.210 nan 0.000 0.436 180 M N 0.470 120.050 119.600 -0.033 0.000 2.098 180 M HA -0.102 4.373 4.480 -0.008 0.000 0.262 180 M C 2.702 178.983 176.300 -0.032 0.000 1.072 180 M CA 1.885 57.159 55.300 -0.044 0.000 1.133 180 M CB -1.326 31.243 32.600 -0.051 0.000 1.344 180 M HN 0.244 nan 8.290 nan 0.000 0.414 181 A N 0.106 122.913 122.820 -0.021 0.000 1.892 181 A HA -0.141 4.174 4.320 -0.008 0.000 0.218 181 A C 2.442 180.023 177.584 -0.004 0.000 1.188 181 A CA 2.203 54.233 52.037 -0.012 0.000 0.631 181 A CB -1.226 17.771 19.000 -0.006 0.000 0.822 181 A HN 0.291 nan 8.150 nan 0.000 0.447 182 V N -0.878 119.032 119.914 -0.006 0.000 2.324 182 V HA -0.373 3.742 4.120 -0.008 0.000 0.250 182 V C 2.671 178.768 176.094 0.006 0.000 1.060 182 V CA 2.261 64.560 62.300 -0.001 0.000 1.042 182 V CB -0.980 30.832 31.823 -0.019 0.000 0.650 182 V HN 0.745 nan 8.190 nan 0.000 0.450 183 C N -0.738 118.551 119.300 -0.018 0.000 2.457 183 C HA -0.052 4.403 4.460 -0.008 0.000 0.278 183 C C 2.846 177.849 174.990 0.023 0.000 1.309 183 C CA 0.342 59.348 59.018 -0.019 0.000 1.735 183 C CB -1.085 26.624 27.740 -0.050 0.000 1.992 183 C HN 0.488 nan 8.230 nan 0.000 0.493 184 R N 1.031 121.534 120.500 0.005 0.000 2.070 184 R HA -0.070 4.265 4.340 -0.008 0.000 0.233 184 R C 2.214 178.531 176.300 0.029 0.000 1.137 184 R CA 1.033 57.136 56.100 0.005 0.000 0.945 184 R CB -1.092 29.199 30.300 -0.016 0.000 0.845 184 R HN 0.545 nan 8.270 nan 0.000 0.430 185 R N 0.536 121.053 120.500 0.028 0.000 2.133 185 R HA -0.142 4.193 4.340 -0.008 0.000 0.247 185 R C 0.865 177.190 176.300 0.043 0.000 1.151 185 R CA 1.044 57.160 56.100 0.026 0.000 0.971 185 R CB -0.448 29.866 30.300 0.024 0.000 0.866 185 R HN 0.349 nan 8.270 nan 0.000 0.447 186 H N 1.369 120.427 119.070 -0.020 0.000 3.001 186 H HA -0.038 4.514 4.556 -0.008 0.000 0.334 186 H C -0.835 174.486 175.328 -0.013 0.000 1.034 186 H CA 0.917 56.955 56.048 -0.017 0.000 1.420 186 H CB 0.487 30.239 29.762 -0.016 0.000 1.405 186 H HN 0.317 nan 8.280 nan 0.000 0.593 187 Q N 3.896 123.346 119.800 -0.584 0.000 2.381 187 Q HA 0.420 4.755 4.340 -0.008 0.000 0.263 187 Q C -0.223 175.467 176.000 -0.517 0.000 1.030 187 Q CA -0.640 54.940 55.803 -0.371 0.000 0.772 187 Q CB 1.960 30.564 28.738 -0.223 0.000 1.232 187 Q HN 0.847 nan 8.270 nan 0.000 0.476 188 G N 1.099 109.773 108.800 -0.211 0.000 3.135 188 G HA2 0.136 4.091 3.960 -0.008 0.000 0.278 188 G HA3 0.136 4.091 3.960 -0.008 0.000 0.278 188 G C 0.117 175.004 174.900 -0.022 0.000 1.302 188 G CA -0.512 44.574 45.100 -0.022 0.000 0.880 188 G HN 0.406 nan 8.290 nan 0.000 0.574 189 N N -1.136 117.536 118.700 -0.047 0.000 2.309 189 N HA 0.066 4.802 4.740 -0.008 0.000 0.182 189 N C -0.431 174.829 175.510 -0.417 0.000 1.018 189 N CA 0.946 53.836 53.050 -0.266 0.000 0.876 189 N CB -0.156 38.101 38.487 -0.384 0.000 0.972 189 N HN 0.447 nan 8.380 nan 0.000 0.434 190 Y N -1.086 119.252 120.300 0.063 0.000 2.536 190 Y HA 0.451 4.996 4.550 -0.008 0.000 0.347 190 Y C -2.279 173.650 175.900 0.048 0.000 1.000 190 Y CA -2.550 55.575 58.100 0.042 0.000 1.051 190 Y CB 1.718 40.197 38.460 0.032 0.000 1.259 190 Y HN -0.220 nan 8.280 nan 0.000 0.468 191 P HA 0.131 nan 4.420 nan 0.000 0.281 191 P C -0.861 176.500 177.300 0.102 0.000 1.286 191 P CA -0.163 63.003 63.100 0.110 0.000 0.772 191 P CB 0.560 32.293 31.700 0.054 0.000 0.862 192 V N 6.016 125.987 119.914 0.095 0.000 2.485 192 V HA 0.049 4.164 4.120 -0.008 0.000 0.287 192 V C 1.032 177.123 176.094 -0.005 0.000 1.022 192 V CA 0.308 62.629 62.300 0.034 0.000 1.067 192 V CB -0.331 31.478 31.823 -0.025 0.000 0.967 192 V HN 0.454 nan 8.190 nan 0.000 0.479 193 R N 3.515 124.014 120.500 -0.002 0.000 2.668 193 R HA 0.693 5.028 4.340 -0.008 0.000 0.279 193 R C -1.135 175.189 176.300 0.040 0.000 0.976 193 R CA -0.722 55.382 56.100 0.007 0.000 0.978 193 R CB 2.150 32.505 30.300 0.092 0.000 1.133 193 R HN 0.445 nan 8.270 nan 0.000 0.484 194 V N 3.564 123.493 119.914 0.026 0.000 2.407 194 V HA 0.235 4.350 4.120 -0.008 0.000 0.291 194 V C -0.542 175.624 176.094 0.120 0.000 1.018 194 V CA -0.903 61.422 62.300 0.042 0.000 0.842 194 V CB 1.587 33.397 31.823 -0.022 0.000 0.996 194 V HN 0.482 nan 8.190 nan 0.000 0.426 195 L N 7.486 128.789 121.223 0.133 0.000 2.260 195 L HA 0.609 4.944 4.340 -0.008 0.000 0.289 195 L C -0.344 176.503 176.870 -0.038 0.000 1.057 195 L CA 0.368 55.269 54.840 0.101 0.000 0.811 195 L CB 1.305 43.349 42.059 -0.025 0.000 1.184 195 L HN 0.429 nan 8.230 nan 0.000 0.429 196 V N 4.622 124.462 119.914 -0.123 0.000 2.394 196 V HA 0.295 4.410 4.120 -0.008 0.000 0.282 196 V C -0.242 175.626 176.094 -0.378 0.000 1.031 196 V CA -0.685 61.433 62.300 -0.303 0.000 0.881 196 V CB 1.388 32.884 31.823 -0.545 0.000 0.982 196 V HN 0.736 nan 8.190 nan 0.000 0.451 197 D N 4.123 124.365 120.400 -0.262 0.000 2.380 197 D HA 0.245 4.880 4.640 -0.008 0.000 0.230 197 D C 0.853 177.035 176.300 -0.198 0.000 1.154 197 D CA -0.158 53.723 54.000 -0.199 0.000 0.859 197 D CB 1.560 42.273 40.800 -0.146 0.000 1.045 197 D HN 0.670 nan 8.370 nan 0.000 0.495 198 G N 2.722 111.409 108.800 -0.189 0.000 3.518 198 G HA2 0.290 4.245 3.960 -0.008 0.000 0.273 198 G HA3 0.290 4.245 3.960 -0.008 0.000 0.273 198 G C 1.241 176.260 174.900 0.198 0.000 1.199 198 G CA 0.318 45.427 45.100 0.016 0.000 0.899 198 G HN 0.557 nan 8.290 nan 0.000 0.533 199 A N 0.460 123.349 122.820 0.116 0.000 1.917 199 A HA -0.142 4.173 4.320 -0.008 0.000 0.219 199 A C 2.340 180.064 177.584 0.234 0.000 1.182 199 A CA 1.517 53.644 52.037 0.150 0.000 0.633 199 A CB -0.065 18.961 19.000 0.044 0.000 0.819 199 A HN 0.364 nan 8.150 nan 0.000 0.448 200 Q N -0.522 119.399 119.800 0.201 0.000 2.297 200 Q HA -0.018 4.318 4.340 -0.008 0.000 0.203 200 Q C 2.443 178.356 176.000 -0.145 0.000 0.931 200 Q CA 1.414 57.340 55.803 0.205 0.000 0.885 200 Q CB -0.383 28.480 28.738 0.208 0.000 0.991 200 Q HN 0.821 nan 8.270 nan 0.000 0.498 201 S N 1.131 116.797 115.700 -0.058 0.000 2.357 201 S HA 0.106 4.572 4.470 -0.008 0.000 0.221 201 S C 1.262 175.787 174.600 -0.126 0.000 1.031 201 S CA 0.407 58.517 58.200 -0.151 0.000 0.982 201 S CB -0.444 62.738 63.200 -0.031 0.000 0.853 201 S HN 0.289 nan 8.310 nan 0.000 0.458 202 A N 1.301 124.175 122.820 0.091 0.000 2.548 202 A HA 0.493 4.809 4.320 -0.008 0.000 0.247 202 A C 1.530 178.759 177.584 -0.591 0.000 1.067 202 A CA 0.294 52.341 52.037 0.017 0.000 0.757 202 A CB -1.159 18.077 19.000 0.395 0.000 0.996 202 A HN 1.675 nan 8.150 nan 0.000 0.504 203 G N 1.231 109.487 108.800 -0.906 0.000 2.199 203 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.254 203 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.254 203 G C 1.079 175.724 174.900 -0.426 0.000 0.982 203 G CA 1.246 45.675 45.100 -1.120 0.000 0.632 203 G HN 2.081 nan 8.290 nan 0.000 0.529 204 S N -0.958 114.469 115.700 -0.455 0.000 3.039 204 S HA 0.529 4.994 4.470 -0.008 0.000 0.251 204 S C 0.933 175.384 174.600 -0.248 0.000 1.064 204 S CA 0.260 58.182 58.200 -0.464 0.000 0.822 204 S CB 0.206 62.727 63.200 -1.133 0.000 0.802 204 S HN 0.527 nan 8.310 nan 0.000 0.519 205 L N 3.934 124.963 121.223 -0.323 0.000 2.395 205 L HA 0.479 4.814 4.340 -0.008 0.000 0.269 205 L C -2.436 174.249 176.870 -0.308 0.000 1.133 205 L CA -2.262 52.343 54.840 -0.392 0.000 0.812 205 L CB 0.408 42.193 42.059 -0.458 0.000 1.125 205 L HN 0.177 nan 8.230 nan 0.000 0.452 206 P HA 0.216 nan 4.420 nan 0.000 0.276 206 P C -1.132 176.057 177.300 -0.186 0.000 1.243 206 P CA -0.009 62.955 63.100 -0.226 0.000 0.768 206 P CB 0.848 32.419 31.700 -0.215 0.000 0.856 207 L N 3.625 124.752 121.223 -0.160 0.000 2.333 207 L HA 0.489 4.824 4.340 -0.008 0.000 0.280 207 L C 0.128 176.821 176.870 -0.294 0.000 1.004 207 L CA -0.366 54.376 54.840 -0.163 0.000 0.820 207 L CB 2.058 44.028 42.059 -0.149 0.000 1.247 207 L HN 0.300 nan 8.230 nan 0.000 0.416 208 D N 2.989 123.260 120.400 -0.215 0.000 2.476 208 D HA 0.236 4.872 4.640 -0.008 0.000 0.251 208 D C 0.067 176.364 176.300 -0.006 0.000 1.291 208 D CA -0.374 53.506 54.000 -0.200 0.000 0.939 208 D CB 1.001 41.741 40.800 -0.101 0.000 1.221 208 D HN 0.358 nan 8.370 nan 0.000 0.567 209 F N 1.729 121.553 119.950 -0.209 0.000 2.804 209 F HA -0.025 4.497 4.527 -0.008 0.000 0.303 209 F C 2.313 178.038 175.800 -0.124 0.000 1.154 209 F CA -0.210 57.626 58.000 -0.273 0.000 1.401 209 F CB 0.407 39.006 39.000 -0.668 0.000 1.106 209 F HN 0.274 nan 8.300 nan 0.000 0.568 210 S N 1.049 116.796 115.700 0.078 0.000 2.398 210 S HA -0.042 4.423 4.470 -0.008 0.000 0.220 210 S C 2.360 176.994 174.600 0.058 0.000 1.046 210 S CA 0.770 59.006 58.200 0.059 0.000 0.953 210 S CB -0.330 62.881 63.200 0.018 0.000 0.856 210 S HN 0.289 nan 8.310 nan 0.000 0.506 211 R N 0.316 120.839 120.500 0.038 0.000 2.193 211 R HA 0.495 4.830 4.340 -0.008 0.000 0.213 211 R C 0.902 177.228 176.300 0.042 0.000 1.055 211 R CA 1.054 57.172 56.100 0.030 0.000 0.995 211 R CB -1.232 29.072 30.300 0.008 0.000 0.893 211 R HN 0.538 nan 8.270 nan 0.000 0.459 212 L N 1.377 122.643 121.223 0.072 0.000 2.298 212 L HA 0.566 4.901 4.340 -0.008 0.000 0.284 212 L C -0.028 176.874 176.870 0.054 0.000 1.013 212 L CA -0.775 54.105 54.840 0.068 0.000 0.824 212 L CB 1.454 43.582 42.059 0.115 0.000 1.221 212 L HN 0.420 nan 8.230 nan 0.000 0.418 213 E N 4.519 124.729 120.200 0.017 0.000 2.257 213 E HA 0.559 4.905 4.350 -0.008 0.000 0.278 213 E C -1.048 175.515 176.600 -0.062 0.000 1.049 213 E CA -0.196 56.207 56.400 0.005 0.000 0.876 213 E CB 1.001 30.691 29.700 -0.018 0.000 1.035 213 E HN 0.531 nan 8.360 nan 0.000 0.419 214 V N 2.982 122.859 119.914 -0.060 0.000 2.876 214 V HA 0.324 4.439 4.120 -0.008 0.000 0.312 214 V C -0.047 176.006 176.094 -0.069 0.000 1.085 214 V CA -0.716 61.506 62.300 -0.130 0.000 0.945 214 V CB 2.228 33.784 31.823 -0.446 0.000 1.017 214 V HN 0.909 nan 8.190 nan 0.000 0.428 215 D N 1.059 121.324 120.400 -0.224 0.000 2.527 215 D HA 0.140 4.776 4.640 -0.008 0.000 0.249 215 D C -0.568 175.282 176.300 -0.750 0.000 1.029 215 D CA 1.567 55.231 54.000 -0.560 0.000 0.951 215 D CB 0.341 40.727 40.800 -0.691 0.000 1.093 215 D HN 0.548 nan 8.370 nan 0.000 0.464 216 Y N -1.165 119.106 120.300 -0.050 0.000 2.442 216 Y HA 0.454 4.999 4.550 -0.008 0.000 0.344 216 Y C -1.171 174.758 175.900 0.048 0.000 0.976 216 Y CA -1.134 56.937 58.100 -0.049 0.000 1.040 216 Y CB 1.716 40.105 38.460 -0.118 0.000 1.228 216 Y HN -0.161 nan 8.280 nan 0.000 0.451 217 Y N 1.991 122.382 120.300 0.152 0.000 2.317 217 Y HA 0.728 5.273 4.550 -0.008 0.000 0.325 217 Y C -0.706 175.323 175.900 0.215 0.000 1.066 217 Y CA -0.916 57.259 58.100 0.124 0.000 1.203 217 Y CB 0.997 39.448 38.460 -0.016 0.000 1.127 217 Y HN 0.817 nan 8.280 nan 0.000 0.451 218 A N 6.002 128.884 122.820 0.103 0.000 2.309 218 A HA 0.768 5.084 4.320 -0.008 0.000 0.298 218 A C -1.197 176.496 177.584 0.181 0.000 1.165 218 A CA -0.196 51.862 52.037 0.035 0.000 0.821 218 A CB 0.035 18.986 19.000 -0.081 0.000 1.102 218 A HN 0.731 nan 8.150 nan 0.000 0.500 219 F N -0.474 119.596 119.950 0.200 0.000 2.715 219 F HA 0.861 5.383 4.527 -0.008 0.000 0.318 219 F C -0.401 175.562 175.800 0.273 0.000 1.141 219 F CA -0.667 57.498 58.000 0.276 0.000 0.950 219 F CB 1.371 40.654 39.000 0.472 0.000 1.374 219 F HN 0.547 nan 8.300 nan 0.000 0.477 220 T N -1.155 113.733 114.554 0.557 0.000 2.906 220 T HA 0.568 4.913 4.350 -0.008 0.000 0.295 220 T C 0.475 175.574 174.700 0.665 0.000 1.075 220 T CA -0.106 62.274 62.100 0.467 0.000 1.005 220 T CB 1.512 70.608 68.868 0.380 0.000 1.136 220 T HN 1.087 nan 8.240 nan 0.000 0.498 221 G N 0.586 109.722 108.800 0.561 0.000 2.887 221 G HA2 0.027 3.983 3.960 -0.008 0.000 0.211 221 G HA3 0.027 3.983 3.960 -0.008 0.000 0.211 221 G C 1.129 176.334 174.900 0.509 0.000 1.152 221 G CA 0.313 45.752 45.100 0.565 0.000 0.769 221 G HN 0.912 nan 8.290 nan 0.000 0.541 222 H N -0.083 119.181 119.070 0.323 0.000 2.539 222 H HA 0.325 4.876 4.556 -0.008 0.000 0.267 222 H C 1.101 176.565 175.328 0.226 0.000 0.982 222 H CA 0.358 56.557 56.048 0.252 0.000 1.146 222 H CB 0.277 30.148 29.762 0.182 0.000 1.382 222 H HN 0.224 nan 8.280 nan 0.000 0.577 223 K N 0.130 120.493 120.400 -0.061 0.000 4.183 223 K HA 0.113 4.428 4.320 -0.008 0.000 0.171 223 K C 1.428 178.020 176.600 -0.014 0.000 1.146 223 K CA -0.006 56.199 56.287 -0.136 0.000 1.795 223 K CB -0.124 32.277 32.500 -0.166 0.000 2.483 223 K HN 0.094 nan 8.250 nan 0.000 0.523 224 W N 0.835 122.136 121.300 0.003 0.000 2.364 224 W HA -0.057 4.598 4.660 -0.008 0.000 0.281 224 W C 1.786 178.337 176.519 0.053 0.000 1.219 224 W CA 0.797 58.086 57.345 -0.094 0.000 1.220 224 W CB -0.406 28.837 29.460 -0.362 0.000 1.127 224 W HN 0.222 nan 8.180 nan 0.000 0.556 225 F N 0.046 120.200 119.950 0.339 0.000 2.604 225 F HA 0.133 4.655 4.527 -0.008 0.000 0.298 225 F C 1.991 178.134 175.800 0.572 0.000 1.131 225 F CA 0.669 58.865 58.000 0.327 0.000 1.457 225 F CB -0.416 38.763 39.000 0.299 0.000 1.095 225 F HN -0.072 nan 8.300 nan 0.000 0.574 226 A N 0.680 123.875 122.820 0.625 0.000 2.860 226 A HA -0.154 4.161 4.320 -0.008 0.000 0.267 226 A C 0.964 178.801 177.584 0.422 0.000 1.421 226 A CA 0.430 52.793 52.037 0.543 0.000 0.831 226 A CB -2.176 17.254 19.000 0.717 0.000 1.041 226 A HN 0.505 nan 8.150 nan 0.000 0.623 227 G N -0.638 108.401 108.800 0.397 0.000 2.543 227 G HA2 0.637 4.592 3.960 -0.008 0.000 0.290 227 G HA3 0.637 4.592 3.960 -0.008 0.000 0.290 227 G C -1.972 173.089 174.900 0.267 0.000 1.310 227 G CA -0.752 44.522 45.100 0.291 0.000 1.025 227 G HN 0.452 nan 8.290 nan 0.000 0.502 228 P HA 0.336 nan 4.420 nan 0.000 0.277 228 P C -0.277 177.126 177.300 0.171 0.000 1.240 228 P CA -0.103 63.101 63.100 0.172 0.000 0.798 228 P CB 1.169 32.951 31.700 0.136 0.000 0.979 229 A N 1.450 124.326 122.820 0.093 0.000 2.520 229 A HA 0.432 4.747 4.320 -0.008 0.000 0.245 229 A C 1.364 178.926 177.584 -0.035 0.000 1.072 229 A CA 0.873 52.862 52.037 -0.081 0.000 0.761 229 A CB -1.466 17.463 19.000 -0.119 0.000 1.004 229 A HN 0.881 nan 8.150 nan 0.000 0.499 230 G N 0.652 109.412 108.800 -0.067 0.000 2.205 230 G HA2 0.020 3.976 3.960 -0.008 0.000 0.180 230 G HA3 0.020 3.976 3.960 -0.008 0.000 0.180 230 G C -0.151 174.814 174.900 0.108 0.000 1.004 230 G CA -0.011 45.100 45.100 0.019 0.000 0.670 230 G HN 1.597 nan 8.290 nan 0.000 0.496 231 V N 0.286 120.289 119.914 0.148 0.000 2.569 231 V HA 0.889 5.005 4.120 -0.008 0.000 0.301 231 V C 0.572 176.770 176.094 0.174 0.000 1.044 231 V CA 0.170 62.573 62.300 0.172 0.000 0.874 231 V CB 1.326 33.269 31.823 0.201 0.000 1.002 231 V HN 1.065 nan 8.190 nan 0.000 0.424 232 G N 2.170 111.032 108.800 0.102 0.000 2.911 232 G HA2 0.932 4.887 3.960 -0.008 0.000 0.299 232 G HA3 0.932 4.887 3.960 -0.008 0.000 0.299 232 G C -0.493 174.342 174.900 -0.108 0.000 1.283 232 G CA -0.194 44.958 45.100 0.088 0.000 0.805 232 G HN 1.187 nan 8.290 nan 0.000 0.548 233 G N -1.825 106.632 108.800 -0.571 0.000 2.600 233 G HA2 0.652 4.607 3.960 -0.008 0.000 0.293 233 G HA3 0.652 4.607 3.960 -0.008 0.000 0.293 233 G C -2.351 171.886 174.900 -1.106 0.000 1.408 233 G CA -0.434 44.232 45.100 -0.723 0.000 0.782 233 G HN 1.392 nan 8.290 nan 0.000 0.482 234 L N -0.006 120.968 121.223 -0.415 0.000 2.464 234 L HA 0.769 5.104 4.340 -0.008 0.000 0.266 234 L C -1.699 175.305 176.870 0.224 0.000 0.965 234 L CA -1.043 53.727 54.840 -0.116 0.000 0.833 234 L CB 1.948 43.940 42.059 -0.113 0.000 1.296 234 L HN 0.733 nan 8.230 nan 0.000 0.405 235 Y N 5.723 126.180 120.300 0.261 0.000 2.341 235 Y HA 0.801 5.346 4.550 -0.008 0.000 0.337 235 Y C -1.095 174.898 175.900 0.155 0.000 1.014 235 Y CA -0.678 57.574 58.100 0.254 0.000 1.111 235 Y CB 1.176 39.817 38.460 0.302 0.000 1.194 235 Y HN 0.561 nan 8.280 nan 0.000 0.462 236 I N 6.655 126.825 120.570 -0.667 0.000 2.468 236 I HA 0.165 4.330 4.170 -0.008 0.000 0.285 236 I C -0.723 174.908 176.117 -0.810 0.000 1.039 236 I CA -0.847 60.117 61.300 -0.559 0.000 1.074 236 I CB 1.477 39.399 38.000 -0.129 0.000 1.228 236 I HN 0.746 nan 8.210 nan 0.000 0.436 237 H N 4.295 122.835 119.070 -0.883 0.000 2.972 237 H HA 0.052 4.603 4.556 -0.008 0.000 0.343 237 H C 1.438 176.620 175.328 -0.243 0.000 1.054 237 H CA 1.097 56.863 56.048 -0.470 0.000 1.412 237 H CB 1.455 31.062 29.762 -0.258 0.000 1.385 237 H HN 0.778 nan 8.280 nan 0.000 0.600 238 G N 3.272 111.973 108.800 -0.166 0.000 2.475 238 G HA2 -0.309 3.646 3.960 -0.008 0.000 0.220 238 G HA3 -0.309 3.646 3.960 -0.008 0.000 0.220 238 G C 1.073 176.048 174.900 0.125 0.000 1.125 238 G CA 1.004 46.100 45.100 -0.006 0.000 0.755 238 G HN 0.735 nan 8.290 nan 0.000 0.565 239 D N -0.691 119.920 120.400 0.351 0.000 2.348 239 D HA 0.004 4.639 4.640 -0.008 0.000 0.216 239 D C 1.892 178.193 176.300 0.002 0.000 0.970 239 D CA 0.439 54.510 54.000 0.118 0.000 0.889 239 D CB 0.061 40.861 40.800 0.000 0.000 0.912 239 D HN 0.357 nan 8.370 nan 0.000 0.524 240 C N -0.254 119.035 119.300 -0.019 0.000 3.230 240 C HA 0.197 4.653 4.460 -0.008 0.000 0.300 240 C C 2.311 177.324 174.990 0.039 0.000 1.292 240 C CA -0.606 58.380 59.018 -0.052 0.000 1.707 240 C CB -0.466 27.117 27.740 -0.261 0.000 2.181 240 C HN 0.235 nan 8.230 nan 0.000 0.655 241 L N 2.687 123.935 121.223 0.042 0.000 2.013 241 L HA -0.047 4.288 4.340 -0.008 0.000 0.212 241 L C 2.356 179.276 176.870 0.084 0.000 1.073 241 L CA 2.643 57.536 54.840 0.089 0.000 0.753 241 L CB -1.264 40.839 42.059 0.074 0.000 0.890 241 L HN 0.352 nan 8.230 nan 0.000 0.432 242 G N -1.216 107.610 108.800 0.044 0.000 2.442 242 G HA2 -0.281 3.675 3.960 -0.008 0.000 0.219 242 G HA3 -0.281 3.675 3.960 -0.008 0.000 0.219 242 G C 1.387 176.292 174.900 0.008 0.000 1.141 242 G CA 0.864 45.981 45.100 0.027 0.000 0.763 242 G HN 0.603 nan 8.290 nan 0.000 0.554 243 E N -0.286 119.910 120.200 -0.007 0.000 2.268 243 E HA -0.020 4.325 4.350 -0.008 0.000 0.195 243 E C 0.256 176.793 176.600 -0.105 0.000 0.995 243 E CA 0.121 56.484 56.400 -0.062 0.000 0.836 243 E CB 0.099 29.761 29.700 -0.063 0.000 0.763 243 E HN 0.299 nan 8.360 nan 0.000 0.491 244 I N 2.738 123.280 120.570 -0.047 0.000 2.291 244 I HA 0.116 4.281 4.170 -0.008 0.000 0.290 244 I C -0.057 176.079 176.117 0.031 0.000 1.050 244 I CA -0.449 60.795 61.300 -0.094 0.000 1.245 244 I CB 0.205 38.090 38.000 -0.192 0.000 1.405 244 I HN -0.053 nan 8.210 nan 0.000 0.478 245 N N 8.205 126.889 118.700 -0.028 0.000 2.514 245 N HA 0.304 5.039 4.740 -0.008 0.000 0.277 245 N C -2.384 173.151 175.510 0.041 0.000 1.126 245 N CA -1.186 51.858 53.050 -0.009 0.000 0.978 245 N CB 1.183 39.668 38.487 -0.003 0.000 1.106 245 N HN 0.196 nan 8.380 nan 0.000 0.461 246 P HA 0.117 nan 4.420 nan 0.000 0.269 246 P C 0.136 177.453 177.300 0.029 0.000 1.209 246 P CA 0.178 63.209 63.100 -0.115 0.000 0.776 246 P CB 0.929 32.085 31.700 -0.907 0.000 0.876 247 T N 0.090 114.721 114.554 0.128 0.000 3.463 247 T HA 0.113 4.458 4.350 -0.008 0.000 0.203 247 T C 0.020 174.873 174.700 0.254 0.000 0.955 247 T CA -0.015 62.191 62.100 0.176 0.000 1.230 247 T CB -0.671 68.295 68.868 0.163 0.000 1.392 247 T HN 0.239 nan 8.240 nan 0.000 0.361 248 Y N 3.421 123.719 120.300 -0.002 0.000 2.587 248 Y HA 0.397 4.942 4.550 -0.008 0.000 0.344 248 Y C 0.319 176.237 175.900 0.031 0.000 1.061 248 Y CA -0.889 57.207 58.100 -0.007 0.000 1.370 248 Y CB 0.251 38.692 38.460 -0.032 0.000 1.163 248 Y HN 0.109 nan 8.280 nan 0.000 0.527 249 V N 1.137 121.140 119.914 0.148 0.000 3.141 249 V HA 1.080 5.195 4.120 -0.008 0.000 0.312 249 V C -0.169 175.977 176.094 0.086 0.000 1.157 249 V CA -0.343 62.041 62.300 0.139 0.000 1.041 249 V CB 1.690 33.664 31.823 0.252 0.000 1.071 249 V HN 0.752 nan 8.190 nan 0.000 0.441 250 G N -0.572 108.275 108.800 0.079 0.000 2.578 250 G HA2 0.281 4.236 3.960 -0.008 0.000 0.302 250 G HA3 0.281 4.236 3.960 -0.008 0.000 0.302 250 G C -0.200 174.763 174.900 0.105 0.000 1.243 250 G CA 0.052 45.188 45.100 0.059 0.000 0.843 250 G HN 1.284 nan 8.290 nan 0.000 0.486 251 W N 0.126 121.527 121.300 0.168 0.000 2.421 251 W HA 0.041 4.696 4.660 -0.008 0.000 0.270 251 W C 1.329 178.005 176.519 0.262 0.000 1.233 251 W CA 0.625 58.115 57.345 0.242 0.000 1.226 251 W CB -0.300 29.315 29.460 0.257 0.000 1.121 251 W HN 0.364 nan 8.180 nan 0.000 0.579 252 R N 0.806 121.137 120.500 -0.281 0.000 2.307 252 R HA 0.006 4.341 4.340 -0.008 0.000 0.199 252 R C 2.139 178.447 176.300 0.012 0.000 1.000 252 R CA 1.062 57.055 56.100 -0.178 0.000 1.023 252 R CB -0.029 30.012 30.300 -0.432 0.000 0.908 252 R HN 0.034 nan 8.270 nan 0.000 0.473 253 S N 0.588 116.321 115.700 0.056 0.000 2.528 253 S HA 0.107 4.572 4.470 -0.008 0.000 0.219 253 S C 0.971 175.703 174.600 0.219 0.000 0.985 253 S CA 0.209 58.487 58.200 0.129 0.000 0.914 253 S CB -0.033 63.303 63.200 0.226 0.000 0.776 253 S HN 0.306 nan 8.310 nan 0.000 0.526 254 I N -0.663 119.962 120.570 0.092 0.000 3.170 254 I HA 0.663 4.828 4.170 -0.008 0.000 0.312 254 I C -0.347 175.665 176.117 -0.175 0.000 1.085 254 I CA -1.156 60.090 61.300 -0.089 0.000 0.999 254 I CB 1.819 39.620 38.000 -0.331 0.000 1.233 254 I HN -0.097 nan 8.210 nan 0.000 0.467 255 T N -0.919 113.478 114.554 -0.261 0.000 2.925 255 T HA 0.626 4.971 4.350 -0.008 0.000 0.285 255 T C -1.036 173.433 174.700 -0.384 0.000 1.021 255 T CA -0.474 61.533 62.100 -0.155 0.000 1.042 255 T CB 1.237 70.076 68.868 -0.048 0.000 1.037 255 T HN 0.480 nan 8.240 nan 0.000 0.481 256 Y N -0.299 120.014 120.300 0.021 0.000 2.446 256 Y HA 0.669 5.214 4.550 -0.008 0.000 0.338 256 Y C 0.980 176.881 175.900 0.002 0.000 1.055 256 Y CA -0.731 57.377 58.100 0.013 0.000 1.101 256 Y CB 1.849 40.328 38.460 0.031 0.000 1.221 256 Y HN 1.106 nan 8.280 nan 0.000 0.460 257 G N 0.124 109.006 108.800 0.136 0.000 2.532 257 G HA2 0.443 4.398 3.960 -0.008 0.000 0.291 257 G HA3 0.443 4.398 3.960 -0.008 0.000 0.291 257 G C 0.748 175.697 174.900 0.082 0.000 1.349 257 G CA -0.323 44.822 45.100 0.074 0.000 1.038 257 G HN 0.819 nan 8.290 nan 0.000 0.518 258 A N -1.084 121.765 122.820 0.047 0.000 1.978 258 A HA 0.182 4.497 4.320 -0.008 0.000 0.220 258 A C 2.226 179.831 177.584 0.035 0.000 1.170 258 A CA 2.653 54.711 52.037 0.036 0.000 0.636 258 A CB -0.677 18.336 19.000 0.022 0.000 0.810 258 A HN 1.133 nan 8.150 nan 0.000 0.448 259 K N -1.172 119.251 120.400 0.039 0.000 2.437 259 K HA 0.450 4.765 4.320 -0.008 0.000 0.205 259 K C 1.305 177.936 176.600 0.053 0.000 1.026 259 K CA 0.978 57.285 56.287 0.034 0.000 1.153 259 K CB -1.154 31.360 32.500 0.024 0.000 0.863 259 K HN 1.898 nan 8.250 nan 0.000 0.502 260 G N 1.423 110.276 108.800 0.088 0.000 2.148 260 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.254 260 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.254 260 G C 0.076 175.121 174.900 0.243 0.000 0.981 260 G CA 0.316 45.507 45.100 0.151 0.000 0.670 260 G HN 0.895 nan 8.290 nan 0.000 0.528 261 E N 0.589 120.874 120.200 0.142 0.000 2.349 261 E HA 0.493 4.838 4.350 -0.008 0.000 0.265 261 E C -2.769 173.830 176.600 -0.002 0.000 1.064 261 E CA -2.261 54.182 56.400 0.072 0.000 0.886 261 E CB 0.955 30.667 29.700 0.021 0.000 1.036 261 E HN 0.129 nan 8.360 nan 0.000 0.413 262 P HA 0.062 nan 4.420 nan 0.000 0.268 262 P C -0.017 177.149 177.300 -0.224 0.000 1.204 262 P CA 0.295 63.235 63.100 -0.267 0.000 0.768 262 P CB 0.559 32.109 31.700 -0.250 0.000 0.842 263 T N -0.229 114.171 114.554 -0.257 0.000 3.275 263 T HA 0.586 4.932 4.350 -0.008 0.000 0.298 263 T C 0.364 174.931 174.700 -0.221 0.000 0.988 263 T CA -0.022 61.965 62.100 -0.187 0.000 0.936 263 T CB -0.434 68.371 68.868 -0.104 0.000 1.159 263 T HN 0.630 nan 8.240 nan 0.000 0.519 264 G N 0.185 108.778 108.800 -0.345 0.000 2.369 264 G HA2 0.300 4.255 3.960 -0.008 0.000 0.295 264 G HA3 0.300 4.255 3.960 -0.008 0.000 0.295 264 G C -1.853 172.808 174.900 -0.399 0.000 1.298 264 G CA -1.233 43.635 45.100 -0.386 0.000 0.940 264 G HN 0.283 nan 8.290 nan 0.000 0.536 265 W N 0.759 122.002 121.300 -0.094 0.000 2.313 265 W HA 0.626 5.281 4.660 -0.008 0.000 0.328 265 W C 0.871 177.326 176.519 -0.107 0.000 1.197 265 W CA 0.054 57.327 57.345 -0.120 0.000 1.235 265 W CB 1.350 30.725 29.460 -0.142 0.000 1.158 265 W HN 0.847 nan 8.180 nan 0.000 0.578 266 A N 1.618 124.551 122.820 0.187 0.000 2.386 266 A HA 0.069 4.384 4.320 -0.008 0.000 0.246 266 A C 0.182 177.794 177.584 0.048 0.000 1.089 266 A CA -0.414 51.675 52.037 0.086 0.000 0.790 266 A CB 0.134 19.177 19.000 0.072 0.000 1.042 266 A HN 0.688 nan 8.150 nan 0.000 0.497 267 E N 0.519 120.741 120.200 0.037 0.000 2.465 267 E HA 0.323 4.668 4.350 -0.008 0.000 0.260 267 E C 1.254 177.851 176.600 -0.006 0.000 0.980 267 E CA 0.771 57.184 56.400 0.022 0.000 0.927 267 E CB -0.013 29.706 29.700 0.032 0.000 0.934 267 E HN 1.342 nan 8.360 nan 0.000 0.459 268 G N 3.947 112.738 108.800 -0.015 0.000 2.652 268 G HA2 -0.416 3.539 3.960 -0.008 0.000 0.318 268 G HA3 -0.416 3.539 3.960 -0.008 0.000 0.318 268 G C 0.931 175.795 174.900 -0.059 0.000 1.295 268 G CA 0.256 45.346 45.100 -0.016 0.000 0.999 268 G HN 0.882 nan 8.290 nan 0.000 0.548 269 G N -0.221 108.598 108.800 0.031 0.000 2.535 269 G HA2 0.006 3.961 3.960 -0.008 0.000 0.218 269 G HA3 0.006 3.961 3.960 -0.008 0.000 0.218 269 G C 1.573 176.483 174.900 0.016 0.000 1.122 269 G CA 1.573 46.738 45.100 0.108 0.000 0.769 269 G HN 0.777 nan 8.290 nan 0.000 0.549 270 K N 0.518 120.897 120.400 -0.034 0.000 2.280 270 K HA -0.103 4.212 4.320 -0.008 0.000 0.202 270 K C 2.551 179.079 176.600 -0.120 0.000 1.047 270 K CA 1.035 57.303 56.287 -0.032 0.000 0.942 270 K CB -0.112 32.393 32.500 0.007 0.000 0.739 270 K HN 0.450 nan 8.250 nan 0.000 0.457 271 R N 0.360 120.664 120.500 -0.328 0.000 2.241 271 R HA -0.095 4.240 4.340 -0.008 0.000 0.224 271 R C 0.955 176.896 176.300 -0.598 0.000 1.101 271 R CA 1.243 57.051 56.100 -0.487 0.000 0.995 271 R CB -0.354 29.459 30.300 -0.812 0.000 0.870 271 R HN 0.172 nan 8.270 nan 0.000 0.463 272 F N 1.319 121.206 119.950 -0.105 0.000 2.693 272 F HA 0.312 4.834 4.527 -0.008 0.000 0.303 272 F C 0.137 175.910 175.800 -0.046 0.000 1.097 272 F CA -0.573 57.369 58.000 -0.097 0.000 1.330 272 F CB 0.355 39.294 39.000 -0.102 0.000 1.067 272 F HN -0.055 nan 8.300 nan 0.000 0.565 273 E N 0.314 120.550 120.200 0.061 0.000 2.216 273 E HA 0.278 4.623 4.350 -0.008 0.000 0.279 273 E C 0.362 176.945 176.600 -0.028 0.000 0.997 273 E CA -0.407 56.013 56.400 0.033 0.000 0.817 273 E CB 2.557 32.272 29.700 0.024 0.000 1.096 273 E HN -0.046 nan 8.360 nan 0.000 0.393 274 V N 1.585 121.472 119.914 -0.045 0.000 2.423 274 V HA 0.229 4.345 4.120 -0.008 0.000 0.233 274 V C 0.613 176.498 176.094 -0.347 0.000 1.067 274 V CA 1.514 63.753 62.300 -0.102 0.000 1.073 274 V CB -0.241 31.580 31.823 -0.002 0.000 0.715 274 V HN 0.812 nan 8.190 nan 0.000 0.485 275 A N -1.210 121.391 122.820 -0.365 0.000 4.812 275 A HA 0.502 4.817 4.320 -0.008 0.000 0.246 275 A C -0.132 177.336 177.584 -0.194 0.000 0.986 275 A CA 0.101 51.753 52.037 -0.642 0.000 0.616 275 A CB -0.043 18.836 19.000 -0.202 0.000 1.826 275 A HN 0.151 nan 8.150 nan 0.000 0.887 276 T N 2.040 116.733 114.554 0.231 0.000 2.871 276 T HA 0.461 4.806 4.350 -0.008 0.000 0.296 276 T C 0.191 174.832 174.700 -0.099 0.000 0.998 276 T CA 0.890 63.127 62.100 0.229 0.000 1.162 276 T CB -0.067 68.983 68.868 0.302 0.000 0.947 276 T HN 0.598 nan 8.240 nan 0.000 0.536 277 S N 1.166 116.590 115.700 -0.459 0.000 2.671 277 S HA 0.663 5.128 4.470 -0.008 0.000 0.299 277 S C 0.159 174.212 174.600 -0.912 0.000 1.116 277 S CA -0.920 56.972 58.200 -0.513 0.000 0.912 277 S CB 1.620 64.642 63.200 -0.297 0.000 1.130 277 S HN 0.804 nan 8.310 nan 0.000 0.501 278 A N 1.164 123.664 122.820 -0.533 0.000 2.981 278 A HA 0.325 4.640 4.320 -0.008 0.000 0.280 278 A C 0.461 177.733 177.584 -0.521 0.000 1.743 278 A CA -0.136 51.648 52.037 -0.422 0.000 1.430 278 A CB -1.294 17.622 19.000 -0.141 0.000 1.085 278 A HN 0.860 nan 8.150 nan 0.000 0.597 279 Y N 1.192 121.213 120.300 -0.464 0.000 2.096 279 Y HA -0.253 4.292 4.550 -0.008 0.000 0.278 279 Y C -0.328 175.378 175.900 -0.324 0.000 1.192 279 Y CA 2.029 59.791 58.100 -0.562 0.000 1.143 279 Y CB -1.495 36.772 38.460 -0.322 0.000 0.963 279 Y HN 0.454 nan 8.280 nan 0.000 0.505 280 P HA -0.203 nan 4.420 nan 0.000 0.218 280 P C 1.226 178.487 177.300 -0.066 0.000 1.146 280 P CA 1.723 64.675 63.100 -0.248 0.000 0.813 280 P CB -0.028 31.208 31.700 -0.774 0.000 0.778 281 Q N -1.723 118.066 119.800 -0.018 0.000 2.167 281 Q HA -0.154 4.181 4.340 -0.008 0.000 0.202 281 Q C 1.903 178.055 176.000 0.254 0.000 0.970 281 Q CA 1.550 57.422 55.803 0.115 0.000 0.855 281 Q CB -0.797 28.020 28.738 0.131 0.000 0.911 281 Q HN 0.414 nan 8.270 nan 0.000 0.438 282 Y N -1.242 119.086 120.300 0.048 0.000 2.200 282 Y HA -0.221 4.324 4.550 -0.008 0.000 0.290 282 Y C 2.224 178.137 175.900 0.021 0.000 1.137 282 Y CA 0.137 58.270 58.100 0.054 0.000 1.163 282 Y CB -0.098 38.409 38.460 0.078 0.000 0.988 282 Y HN 0.250 nan 8.280 nan 0.000 0.518 283 A N 0.413 123.333 122.820 0.167 0.000 1.933 283 A HA -0.120 4.195 4.320 -0.008 0.000 0.218 283 A C 2.435 180.054 177.584 0.059 0.000 1.175 283 A CA 1.610 53.687 52.037 0.067 0.000 0.628 283 A CB -1.364 17.648 19.000 0.021 0.000 0.814 283 A HN 0.487 nan 8.150 nan 0.000 0.444 284 G N -0.378 108.471 108.800 0.080 0.000 2.418 284 G HA2 -0.192 3.764 3.960 -0.008 0.000 0.217 284 G HA3 -0.192 3.764 3.960 -0.008 0.000 0.217 284 G C 1.563 176.512 174.900 0.082 0.000 1.158 284 G CA 0.937 46.082 45.100 0.075 0.000 0.771 284 G HN 0.422 nan 8.290 nan 0.000 0.545 285 L N 0.010 121.297 121.223 0.107 0.000 2.056 285 L HA 0.103 4.439 4.340 -0.008 0.000 0.207 285 L C 2.726 179.617 176.870 0.035 0.000 1.078 285 L CA 0.806 55.704 54.840 0.096 0.000 0.749 285 L CB -0.235 41.883 42.059 0.098 0.000 0.901 285 L HN 0.213 nan 8.230 nan 0.000 0.433 286 L N -0.189 121.045 121.223 0.018 0.000 2.012 286 L HA -0.253 4.082 4.340 -0.008 0.000 0.210 286 L C 2.700 179.556 176.870 -0.023 0.000 1.073 286 L CA 1.809 56.638 54.840 -0.019 0.000 0.748 286 L CB -0.494 41.555 42.059 -0.016 0.000 0.891 286 L HN 0.344 nan 8.230 nan 0.000 0.431 287 A N -0.495 122.319 122.820 -0.010 0.000 1.902 287 A HA -0.177 4.138 4.320 -0.008 0.000 0.217 287 A C 2.410 179.968 177.584 -0.044 0.000 1.181 287 A CA 1.719 53.739 52.037 -0.028 0.000 0.623 287 A CB -0.701 18.283 19.000 -0.026 0.000 0.818 287 A HN 0.565 nan 8.150 nan 0.000 0.443 288 A N -0.313 122.500 122.820 -0.012 0.000 1.898 288 A HA 0.000 4.315 4.320 -0.008 0.000 0.216 288 A C 2.169 179.763 177.584 0.017 0.000 1.181 288 A CA 1.409 53.441 52.037 -0.009 0.000 0.620 288 A CB -0.563 18.520 19.000 0.138 0.000 0.819 288 A HN 0.467 nan 8.150 nan 0.000 0.442 289 L N -0.845 120.403 121.223 0.041 0.000 2.017 289 L HA -0.260 4.075 4.340 -0.008 0.000 0.208 289 L C 2.883 179.761 176.870 0.013 0.000 1.073 289 L CA 1.669 56.522 54.840 0.022 0.000 0.745 289 L CB -0.624 41.344 42.059 -0.152 0.000 0.894 289 L HN 0.483 nan 8.230 nan 0.000 0.432 290 Q N -0.550 119.231 119.800 -0.031 0.000 2.170 290 Q HA -0.226 4.109 4.340 -0.008 0.000 0.203 290 Q C 2.157 178.141 176.000 -0.028 0.000 0.976 290 Q CA 1.155 56.938 55.803 -0.033 0.000 0.858 290 Q CB -0.174 28.539 28.738 -0.042 0.000 0.907 290 Q HN 0.338 nan 8.270 nan 0.000 0.433 291 L N -0.141 121.043 121.223 -0.065 0.000 2.005 291 L HA -0.152 4.183 4.340 -0.008 0.000 0.207 291 L C 1.789 178.654 176.870 -0.008 0.000 1.072 291 L CA 1.996 56.785 54.840 -0.085 0.000 0.744 291 L CB -0.567 41.374 42.059 -0.197 0.000 0.895 291 L HN 0.176 nan 8.230 nan 0.000 0.433 292 H N -0.911 118.265 119.070 0.176 0.000 2.387 292 H HA -0.168 4.383 4.556 -0.008 0.000 0.299 292 H C 2.115 177.472 175.328 0.049 0.000 1.099 292 H CA 1.767 57.930 56.048 0.192 0.000 1.315 292 H CB 0.020 29.952 29.762 0.284 0.000 1.380 292 H HN 0.529 nan 8.280 nan 0.000 0.513 293 Q N 0.044 119.917 119.800 0.122 0.000 2.297 293 Q HA -0.061 4.274 4.340 -0.008 0.000 0.204 293 Q C 2.085 178.088 176.000 0.006 0.000 0.962 293 Q CA 0.511 56.331 55.803 0.030 0.000 0.879 293 Q CB 0.120 28.854 28.738 -0.007 0.000 0.947 293 Q HN 0.371 nan 8.270 nan 0.000 0.462 294 R N 0.397 120.907 120.500 0.018 0.000 2.148 294 R HA -0.041 4.294 4.340 -0.008 0.000 0.223 294 R C 0.338 176.642 176.300 0.008 0.000 1.088 294 R CA 0.684 56.788 56.100 0.007 0.000 0.985 294 R CB 0.452 30.757 30.300 0.008 0.000 0.880 294 R HN 0.162 nan 8.270 nan 0.000 0.451 295 Q N 0.711 120.520 119.800 0.015 0.000 3.091 295 Q HA 0.235 4.570 4.340 -0.008 0.000 0.301 295 Q C 0.168 176.100 176.000 -0.112 0.000 1.337 295 Q CA 0.329 56.116 55.803 -0.027 0.000 1.083 295 Q CB 0.574 29.310 28.738 -0.002 0.000 1.477 295 Q HN 0.436 nan 8.270 nan 0.000 0.537 296 G N 1.429 110.186 108.800 -0.073 0.000 2.888 296 G HA2 -0.282 3.674 3.960 -0.008 0.000 0.441 296 G HA3 -0.282 3.674 3.960 -0.008 0.000 0.441 296 G C 0.106 174.952 174.900 -0.090 0.000 1.461 296 G CA -0.238 44.812 45.100 -0.084 0.000 0.897 296 G HN 0.607 nan 8.290 nan 0.000 0.547 297 T N -1.888 112.619 114.554 -0.077 0.000 2.766 297 T HA 0.654 4.999 4.350 -0.008 0.000 0.295 297 T C 1.923 176.573 174.700 -0.084 0.000 1.024 297 T CA 0.793 62.850 62.100 -0.072 0.000 1.018 297 T CB 1.295 70.128 68.868 -0.057 0.000 1.002 297 T HN 2.220 nan 8.240 nan 0.000 0.532 298 A N 0.276 123.049 122.820 -0.078 0.000 1.933 298 A HA -0.065 4.251 4.320 -0.008 0.000 0.218 298 A C 2.273 179.832 177.584 -0.041 0.000 1.175 298 A CA 1.984 53.975 52.037 -0.076 0.000 0.628 298 A CB -1.179 17.763 19.000 -0.098 0.000 0.814 298 A HN 0.998 nan 8.150 nan 0.000 0.444 299 E N 0.468 120.647 120.200 -0.034 0.000 2.072 299 E HA -0.179 4.167 4.350 -0.008 0.000 0.191 299 E C 1.812 178.437 176.600 0.041 0.000 0.985 299 E CA 1.855 58.267 56.400 0.020 0.000 0.801 299 E CB -0.343 29.355 29.700 -0.003 0.000 0.750 299 E HN 0.710 nan 8.360 nan 0.000 0.452 300 E N -0.169 120.020 120.200 -0.019 0.000 2.110 300 E HA -0.137 4.208 4.350 -0.008 0.000 0.193 300 E C 2.317 178.877 176.600 -0.066 0.000 0.988 300 E CA 0.883 57.259 56.400 -0.039 0.000 0.804 300 E CB -0.083 29.580 29.700 -0.062 0.000 0.745 300 E HN 0.179 nan 8.360 nan 0.000 0.458 301 R N -0.190 120.246 120.500 -0.107 0.000 2.075 301 R HA -0.145 4.190 4.340 -0.008 0.000 0.232 301 R C 2.283 178.576 176.300 -0.012 0.000 1.126 301 R CA 1.326 57.325 56.100 -0.168 0.000 0.963 301 R CB -0.334 29.779 30.300 -0.312 0.000 0.858 301 R HN 0.294 nan 8.270 nan 0.000 0.435 302 Y N 1.660 121.900 120.300 -0.100 0.000 2.181 302 Y HA -0.257 4.289 4.550 -0.008 0.000 0.288 302 Y C 2.301 178.162 175.900 -0.066 0.000 1.146 302 Y CA 1.387 59.430 58.100 -0.095 0.000 1.164 302 Y CB 0.119 38.508 38.460 -0.118 0.000 0.982 302 Y HN -0.008 nan 8.280 nan 0.000 0.515 303 Q N 0.401 120.110 119.800 -0.152 0.000 2.124 303 Q HA -0.152 4.183 4.340 -0.008 0.000 0.202 303 Q C 2.555 178.450 176.000 -0.175 0.000 0.977 303 Q CA 1.330 56.998 55.803 -0.225 0.000 0.850 303 Q CB -0.785 27.908 28.738 -0.076 0.000 0.901 303 Q HN 0.657 nan 8.270 nan 0.000 0.429 304 A N 0.968 123.734 122.820 -0.090 0.000 1.902 304 A HA -0.156 4.159 4.320 -0.008 0.000 0.217 304 A C 2.199 179.772 177.584 -0.018 0.000 1.181 304 A CA 1.122 53.142 52.037 -0.027 0.000 0.623 304 A CB -0.698 18.321 19.000 0.031 0.000 0.818 304 A HN 0.306 nan 8.150 nan 0.000 0.443 305 I N -0.510 120.041 120.570 -0.031 0.000 2.163 305 I HA -0.353 3.812 4.170 -0.008 0.000 0.243 305 I C 2.448 178.493 176.117 -0.120 0.000 1.085 305 I CA 1.364 62.646 61.300 -0.029 0.000 1.347 305 I CB -0.403 37.559 38.000 -0.063 0.000 1.044 305 I HN 0.393 nan 8.210 nan 0.000 0.408 306 C N -0.161 118.962 119.300 -0.294 0.000 2.435 306 C HA -0.145 4.310 4.460 -0.008 0.000 0.279 306 C C 2.780 177.704 174.990 -0.110 0.000 1.321 306 C CA 0.525 59.382 59.018 -0.268 0.000 1.752 306 C CB -1.023 26.448 27.740 -0.448 0.000 1.959 306 C HN 0.540 nan 8.230 nan 0.000 0.500 307 Q N 0.759 120.513 119.800 -0.076 0.000 2.119 307 Q HA -0.163 4.172 4.340 -0.008 0.000 0.201 307 Q C 2.264 178.312 176.000 0.081 0.000 0.972 307 Q CA 1.482 57.286 55.803 0.002 0.000 0.847 307 Q CB -0.051 28.679 28.738 -0.014 0.000 0.903 307 Q HN 0.544 nan 8.270 nan 0.000 0.433 308 R N 0.094 120.640 120.500 0.077 0.000 2.062 308 R HA -0.065 4.270 4.340 -0.008 0.000 0.229 308 R C 2.545 178.984 176.300 0.231 0.000 1.128 308 R CA 1.674 57.871 56.100 0.162 0.000 0.960 308 R CB -0.424 29.964 30.300 0.146 0.000 0.855 308 R HN 0.354 nan 8.270 nan 0.000 0.432 309 S N 0.041 115.832 115.700 0.152 0.000 2.423 309 S HA -0.144 4.321 4.470 -0.008 0.000 0.231 309 S C 1.937 176.637 174.600 0.167 0.000 1.014 309 S CA 1.214 59.506 58.200 0.153 0.000 0.965 309 S CB -0.126 63.115 63.200 0.069 0.000 0.785 309 S HN 0.411 nan 8.310 nan 0.000 0.495 310 E N 0.183 120.467 120.200 0.140 0.000 2.112 310 E HA -0.053 4.293 4.350 -0.008 0.000 0.190 310 E C 1.711 178.492 176.600 0.301 0.000 0.979 310 E CA 0.645 57.161 56.400 0.193 0.000 0.814 310 E CB -0.234 29.526 29.700 0.100 0.000 0.762 310 E HN 0.632 nan 8.360 nan 0.000 0.460 311 F N 1.243 121.270 119.950 0.128 0.000 2.171 311 F HA -0.183 4.339 4.527 -0.008 0.000 0.300 311 F C 2.001 177.858 175.800 0.096 0.000 1.090 311 F CA 1.128 59.191 58.000 0.105 0.000 1.293 311 F CB 0.004 39.054 39.000 0.082 0.000 1.013 311 F HN 0.064 nan 8.300 nan 0.000 0.486 312 L N -0.890 120.426 121.223 0.155 0.000 2.044 312 L HA -0.189 4.146 4.340 -0.008 0.000 0.205 312 L C 2.313 179.160 176.870 -0.038 0.000 1.075 312 L CA 1.861 56.710 54.840 0.015 0.000 0.747 312 L CB -0.791 41.328 42.059 0.099 0.000 0.903 312 L HN 0.503 nan 8.230 nan 0.000 0.435 313 W N 1.292 122.525 121.300 -0.111 0.000 2.358 313 W HA -0.299 4.357 4.660 -0.007 0.000 0.303 313 W C 2.758 179.188 176.519 -0.150 0.000 1.208 313 W CA 3.080 60.357 57.345 -0.113 0.000 1.274 313 W CB -0.381 29.051 29.460 -0.047 0.000 1.138 313 W HN 0.073 nan 8.180 nan 0.000 0.515 314 R N 0.636 121.106 120.500 -0.049 0.000 2.092 314 R HA 0.024 4.359 4.340 -0.008 0.000 0.231 314 R C 2.242 178.308 176.300 -0.389 0.000 1.119 314 R CA 1.969 57.895 56.100 -0.290 0.000 0.970 314 R CB -2.050 28.193 30.300 -0.095 0.000 0.864 314 R HN 0.478 nan 8.270 nan 0.000 0.440 315 G N 0.846 109.405 108.800 -0.402 0.000 2.418 315 G HA2 -0.137 3.818 3.960 -0.008 0.000 0.217 315 G HA3 -0.137 3.818 3.960 -0.008 0.000 0.217 315 G C 1.734 176.412 174.900 -0.371 0.000 1.158 315 G CA 0.939 45.794 45.100 -0.408 0.000 0.771 315 G HN 0.442 nan 8.290 nan 0.000 0.545 316 L N 0.597 121.580 121.223 -0.401 0.000 2.093 316 L HA -0.051 4.284 4.340 -0.008 0.000 0.208 316 L C 2.561 179.173 176.870 -0.429 0.000 1.085 316 L CA 0.693 55.270 54.840 -0.437 0.000 0.755 316 L CB -0.420 41.343 42.059 -0.493 0.000 0.904 316 L HN 0.109 nan 8.230 nan 0.000 0.435 317 N N -0.258 118.134 118.700 -0.514 0.000 2.289 317 N HA -0.168 4.567 4.740 -0.008 0.000 0.184 317 N C 1.823 177.123 175.510 -0.351 0.000 1.016 317 N CA 0.938 53.694 53.050 -0.489 0.000 0.872 317 N CB -0.116 37.974 38.487 -0.663 0.000 0.973 317 N HN 0.379 nan 8.380 nan 0.000 0.433 318 Q N 0.296 119.901 119.800 -0.325 0.000 2.331 318 Q HA 0.154 4.489 4.340 -0.008 0.000 0.203 318 Q C 0.471 176.324 176.000 -0.245 0.000 0.944 318 Q CA 0.116 55.767 55.803 -0.253 0.000 0.892 318 Q CB 0.047 28.648 28.738 -0.227 0.000 0.983 318 Q HN 0.396 nan 8.270 nan 0.000 0.482 319 L N 4.196 125.255 121.223 -0.275 0.000 2.418 319 L HA 0.050 4.385 4.340 -0.008 0.000 0.274 319 L C -1.007 175.668 176.870 -0.326 0.000 1.135 319 L CA -1.083 53.595 54.840 -0.271 0.000 0.870 319 L CB 0.458 42.365 42.059 -0.252 0.000 1.154 319 L HN -0.002 nan 8.230 nan 0.000 0.462 320 P HA -0.175 nan 4.420 nan 0.000 0.219 320 P C 0.653 177.652 177.300 -0.502 0.000 1.146 320 P CA 1.567 64.381 63.100 -0.476 0.000 0.808 320 P CB 0.099 31.443 31.700 -0.595 0.000 0.779 321 H N -1.765 117.208 119.070 -0.162 0.000 2.542 321 H HA 0.302 4.854 4.556 -0.008 0.000 0.283 321 H C 0.090 175.261 175.328 -0.260 0.000 1.059 321 H CA -0.687 55.276 56.048 -0.142 0.000 1.162 321 H CB 0.436 30.192 29.762 -0.009 0.000 1.539 321 H HN -0.090 nan 8.280 nan 0.000 0.543 322 V N 1.008 120.699 119.914 -0.372 0.000 2.581 322 V HA 0.245 4.361 4.120 -0.008 0.000 0.303 322 V C -0.617 175.116 176.094 -0.601 0.000 1.041 322 V CA -0.860 61.260 62.300 -0.300 0.000 0.907 322 V CB 1.540 33.215 31.823 -0.246 0.000 0.994 322 V HN 0.440 nan 8.190 nan 0.000 0.442 323 H N 1.583 120.710 119.070 0.095 0.000 2.970 323 H HA 0.411 4.962 4.556 -0.008 0.000 0.315 323 H C -0.542 174.852 175.328 0.109 0.000 0.992 323 H CA -0.519 55.563 56.048 0.057 0.000 1.363 323 H CB 1.065 30.862 29.762 0.057 0.000 1.532 323 H HN 0.694 nan 8.280 nan 0.000 0.514 324 C N 3.837 123.223 119.300 0.143 0.000 2.653 324 C HA 0.017 4.472 4.460 -0.008 0.000 0.421 324 C C 2.210 177.329 174.990 0.216 0.000 1.334 324 C CA -0.341 58.801 59.018 0.206 0.000 1.885 324 C CB -0.329 27.507 27.740 0.160 0.000 2.645 324 C HN 0.901 nan 8.230 nan 0.000 0.601 325 L N 2.255 123.595 121.223 0.195 0.000 2.141 325 L HA -0.046 4.289 4.340 -0.008 0.000 0.209 325 L C 1.617 178.582 176.870 0.159 0.000 1.094 325 L CA 1.038 55.958 54.840 0.133 0.000 0.763 325 L CB -0.726 41.376 42.059 0.072 0.000 0.908 325 L HN 0.834 nan 8.230 nan 0.000 0.437 326 A N 0.037 122.996 122.820 0.231 0.000 2.320 326 A HA 0.337 4.652 4.320 -0.008 0.000 0.287 326 A C 1.169 178.997 177.584 0.406 0.000 1.181 326 A CA -0.043 52.129 52.037 0.226 0.000 0.831 326 A CB 0.361 19.415 19.000 0.090 0.000 1.102 326 A HN 0.356 nan 8.150 nan 0.000 0.513 327 T N -0.464 114.253 114.554 0.272 0.000 3.081 327 T HA 0.191 4.537 4.350 -0.008 0.000 0.255 327 T C 0.790 175.744 174.700 0.423 0.000 1.113 327 T CA 0.776 63.072 62.100 0.327 0.000 1.082 327 T CB -0.037 68.936 68.868 0.176 0.000 0.939 327 T HN 0.378 nan 8.240 nan 0.000 0.506 328 S N 0.616 116.425 115.700 0.182 0.000 2.648 328 S HA 0.767 5.232 4.470 -0.008 0.000 0.305 328 S C 0.077 174.217 174.600 -0.767 0.000 1.094 328 S CA -0.808 57.346 58.200 -0.077 0.000 0.983 328 S CB 1.487 64.641 63.200 -0.077 0.000 1.101 328 S HN 0.671 nan 8.310 nan 0.000 0.514 329 A N 2.526 124.658 122.820 -1.148 0.000 2.561 329 A HA 0.345 4.660 4.320 -0.008 0.000 0.234 329 A C -2.444 174.649 177.584 -0.818 0.000 1.055 329 A CA -0.438 50.731 52.037 -1.447 0.000 0.756 329 A CB -0.930 17.630 19.000 -0.732 0.000 0.986 329 A HN 0.481 nan 8.150 nan 0.000 0.505 330 P HA 0.098 nan 4.420 nan 0.000 0.267 330 P C 0.070 177.232 177.300 -0.231 0.000 1.200 330 P CA 0.176 63.064 63.100 -0.354 0.000 0.772 330 P CB 0.412 31.977 31.700 -0.224 0.000 0.855 331 Q N 0.986 120.704 119.800 -0.136 0.000 2.403 331 Q HA 0.293 4.628 4.340 -0.008 0.000 0.203 331 Q C 0.574 176.575 176.000 0.002 0.000 0.932 331 Q CA 0.181 55.951 55.803 -0.054 0.000 0.945 331 Q CB 0.275 29.004 28.738 -0.015 0.000 1.045 331 Q HN 0.513 nan 8.270 nan 0.000 0.511 332 A N -0.530 122.249 122.820 -0.068 0.000 3.742 332 A HA 0.626 4.941 4.320 -0.008 0.000 0.282 332 A C 0.694 178.196 177.584 -0.136 0.000 1.117 332 A CA -0.045 51.940 52.037 -0.087 0.000 0.624 332 A CB -0.297 18.636 19.000 -0.113 0.000 1.548 332 A HN 0.062 nan 8.150 nan 0.000 0.723 333 G N -0.731 107.942 108.800 -0.211 0.000 2.777 333 G HA2 0.401 4.356 3.960 -0.008 0.000 0.211 333 G HA3 0.401 4.356 3.960 -0.008 0.000 0.211 333 G C -0.029 174.978 174.900 0.178 0.000 1.149 333 G CA 0.393 45.471 45.100 -0.036 0.000 0.785 333 G HN 0.278 nan 8.290 nan 0.000 0.536 334 L N 1.391 122.687 121.223 0.121 0.000 2.281 334 L HA 0.421 4.757 4.340 -0.008 0.000 0.285 334 L C -0.338 176.612 176.870 0.134 0.000 1.074 334 L CA -0.253 54.697 54.840 0.183 0.000 0.817 334 L CB 1.898 44.049 42.059 0.154 0.000 1.168 334 L HN -0.193 nan 8.230 nan 0.000 0.434 335 V N 2.597 122.616 119.914 0.175 0.000 2.380 335 V HA 0.448 4.563 4.120 -0.008 0.000 0.286 335 V C -0.055 176.184 176.094 0.242 0.000 1.015 335 V CA -0.464 61.954 62.300 0.197 0.000 0.834 335 V CB 1.404 33.357 31.823 0.216 0.000 1.009 335 V HN 0.778 nan 8.190 nan 0.000 0.428 336 S N 5.373 121.181 115.700 0.180 0.000 2.525 336 S HA 0.933 5.399 4.470 -0.008 0.000 0.290 336 S C -0.612 174.102 174.600 0.190 0.000 1.152 336 S CA -0.432 57.810 58.200 0.070 0.000 1.072 336 S CB 1.232 64.398 63.200 -0.057 0.000 1.027 336 S HN 0.698 nan 8.310 nan 0.000 0.500 337 F N -1.125 118.771 119.950 -0.090 0.000 2.741 337 F HA 0.768 5.289 4.527 -0.010 0.000 0.313 337 F C -0.449 175.260 175.800 -0.152 0.000 1.153 337 F CA -1.115 56.840 58.000 -0.075 0.000 0.931 337 F CB 0.784 39.739 39.000 -0.074 0.000 1.335 337 F HN 0.511 nan 8.300 nan 0.000 0.460 338 T N -0.730 113.884 114.554 0.101 0.000 2.942 338 T HA 0.844 5.190 4.350 -0.008 0.000 0.289 338 T C -1.376 173.530 174.700 0.343 0.000 1.044 338 T CA -0.860 61.285 62.100 0.074 0.000 1.023 338 T CB 1.756 70.759 68.868 0.225 0.000 1.123 338 T HN 0.785 nan 8.240 nan 0.000 0.512 339 V N 1.704 121.918 119.914 0.500 0.000 2.531 339 V HA 0.365 4.480 4.120 -0.008 0.000 0.301 339 V C -0.902 175.323 176.094 0.218 0.000 1.034 339 V CA -0.989 61.503 62.300 0.321 0.000 0.865 339 V CB 1.788 33.758 31.823 0.245 0.000 0.995 339 V HN 0.938 nan 8.190 nan 0.000 0.424 340 D N 3.469 123.994 120.400 0.207 0.000 2.359 340 D HA 0.467 5.102 4.640 -0.008 0.000 0.250 340 D C 0.065 176.384 176.300 0.031 0.000 1.264 340 D CA 0.686 54.762 54.000 0.126 0.000 0.911 340 D CB 1.235 42.143 40.800 0.181 0.000 1.056 340 D HN 0.597 nan 8.370 nan 0.000 0.499 341 S N 2.345 118.032 115.700 -0.020 0.000 2.543 341 S HA 0.403 4.868 4.470 -0.008 0.000 0.274 341 S C -2.248 172.314 174.600 -0.063 0.000 1.149 341 S CA -1.042 57.140 58.200 -0.029 0.000 0.866 341 S CB 1.511 64.721 63.200 0.016 0.000 1.111 341 S HN -0.040 nan 8.310 nan 0.000 0.457 342 P HA 0.104 nan 4.420 nan 0.000 0.221 342 P C 1.484 178.746 177.300 -0.063 0.000 1.150 342 P CA 0.587 63.656 63.100 -0.052 0.000 0.800 342 P CB 0.028 31.708 31.700 -0.033 0.000 0.787 343 L N -1.731 119.462 121.223 -0.051 0.000 2.081 343 L HA -0.080 4.255 4.340 -0.008 0.000 0.212 343 L C 1.179 177.981 176.870 -0.113 0.000 1.080 343 L CA 1.239 56.042 54.840 -0.060 0.000 0.754 343 L CB -1.495 40.542 42.059 -0.036 0.000 0.893 343 L HN 0.160 nan 8.230 nan 0.000 0.433 344 G N -1.699 106.990 108.800 -0.185 0.000 2.719 344 G HA2 -0.220 3.735 3.960 -0.008 0.000 0.686 344 G HA3 -0.220 3.735 3.960 -0.008 0.000 0.686 344 G C -0.050 174.713 174.900 -0.229 0.000 1.201 344 G CA -0.083 44.869 45.100 -0.247 0.000 0.768 344 G HN 0.395 nan 8.290 nan 0.000 0.629 345 H N 1.358 120.336 119.070 -0.154 0.000 2.423 345 H HA 0.013 4.564 4.556 -0.008 0.000 0.297 345 H C 3.050 178.266 175.328 -0.186 0.000 1.075 345 H CA 2.629 58.557 56.048 -0.200 0.000 1.342 345 H CB 0.098 29.735 29.762 -0.209 0.000 1.395 345 H HN 0.768 nan 8.280 nan 0.000 0.530 346 R N 1.172 121.653 120.500 -0.032 0.000 2.075 346 R HA 0.111 4.447 4.340 -0.008 0.000 0.232 346 R C 2.398 178.658 176.300 -0.066 0.000 1.126 346 R CA 1.146 57.215 56.100 -0.051 0.000 0.963 346 R CB -1.326 28.949 30.300 -0.042 0.000 0.858 346 R HN 0.427 nan 8.270 nan 0.000 0.435 347 A N 0.755 123.530 122.820 -0.075 0.000 1.972 347 A HA 0.054 4.369 4.320 -0.008 0.000 0.219 347 A C 2.399 179.920 177.584 -0.105 0.000 1.169 347 A CA 1.415 53.413 52.037 -0.066 0.000 0.635 347 A CB -0.315 18.653 19.000 -0.053 0.000 0.810 347 A HN 0.522 nan 8.150 nan 0.000 0.446 348 I N -0.803 119.640 120.570 -0.212 0.000 2.286 348 I HA -0.170 3.995 4.170 -0.008 0.000 0.245 348 I C 2.297 178.267 176.117 -0.244 0.000 1.104 348 I CA 0.857 61.898 61.300 -0.432 0.000 1.397 348 I CB -0.247 37.350 38.000 -0.671 0.000 1.072 348 I HN 0.136 nan 8.210 nan 0.000 0.417 349 V N 0.696 120.513 119.914 -0.161 0.000 2.407 349 V HA -0.326 3.789 4.120 -0.008 0.000 0.248 349 V C 2.474 178.526 176.094 -0.069 0.000 1.055 349 V CA 2.093 64.330 62.300 -0.106 0.000 1.049 349 V CB -0.662 31.102 31.823 -0.099 0.000 0.662 349 V HN 0.528 nan 8.190 nan 0.000 0.455 350 Q N 0.283 120.052 119.800 -0.053 0.000 2.020 350 Q HA -0.301 4.034 4.340 -0.008 0.000 0.202 350 Q C 2.312 178.305 176.000 -0.010 0.000 0.982 350 Q CA 2.204 57.992 55.803 -0.025 0.000 0.838 350 Q CB -0.167 28.564 28.738 -0.012 0.000 0.899 350 Q HN 0.471 nan 8.270 nan 0.000 0.423 351 K N 0.571 120.983 120.400 0.020 0.000 2.063 351 K HA -0.134 4.181 4.320 -0.008 0.000 0.208 351 K C 1.944 178.588 176.600 0.074 0.000 1.048 351 K CA 1.483 57.822 56.287 0.086 0.000 0.928 351 K CB -0.507 32.127 32.500 0.224 0.000 0.713 351 K HN 0.352 nan 8.250 nan 0.000 0.442 352 L N 0.344 121.599 121.223 0.054 0.000 2.046 352 L HA -0.172 4.163 4.340 -0.008 0.000 0.208 352 L C 2.575 179.371 176.870 -0.124 0.000 1.077 352 L CA 1.884 56.728 54.840 0.006 0.000 0.747 352 L CB -0.466 41.589 42.059 -0.006 0.000 0.896 352 L HN 0.418 nan 8.230 nan 0.000 0.432 353 E N 0.237 120.331 120.200 -0.177 0.000 2.204 353 E HA -0.276 4.069 4.350 -0.008 0.000 0.194 353 E C 1.961 178.442 176.600 -0.198 0.000 0.989 353 E CA 0.952 57.145 56.400 -0.346 0.000 0.824 353 E CB 0.142 29.720 29.700 -0.204 0.000 0.756 353 E HN 0.274 nan 8.360 nan 0.000 0.477 354 E N 0.596 120.751 120.200 -0.074 0.000 2.204 354 E HA -0.171 4.174 4.350 -0.008 0.000 0.195 354 E C 1.125 177.719 176.600 -0.010 0.000 0.990 354 E CA 1.225 57.615 56.400 -0.017 0.000 0.821 354 E CB 0.110 29.817 29.700 0.013 0.000 0.750 354 E HN 0.367 nan 8.360 nan 0.000 0.477 355 Q N -0.564 119.220 119.800 -0.028 0.000 2.204 355 Q HA 0.271 4.606 4.340 -0.008 0.000 0.209 355 Q C -0.449 175.563 176.000 0.020 0.000 0.861 355 Q CA -0.149 55.663 55.803 0.015 0.000 0.971 355 Q CB 0.454 29.207 28.738 0.024 0.000 1.095 355 Q HN 0.103 nan 8.270 nan 0.000 0.486 356 R N 0.238 120.686 120.500 -0.088 0.000 3.531 356 R HA -0.177 4.158 4.340 -0.008 0.000 0.280 356 R C -0.883 175.331 176.300 -0.144 0.000 1.130 356 R CA 0.520 56.556 56.100 -0.107 0.000 0.757 356 R CB -2.117 28.287 30.300 0.174 0.000 1.218 356 R HN 0.292 nan 8.270 nan 0.000 0.454 357 I N 0.999 121.377 120.570 -0.321 0.000 2.355 357 I HA 0.247 4.412 4.170 -0.008 0.000 0.288 357 I C -0.216 175.710 176.117 -0.318 0.000 0.999 357 I CA -0.747 60.488 61.300 -0.108 0.000 1.163 357 I CB 1.001 38.978 38.000 -0.038 0.000 1.316 357 I HN -0.051 nan 8.210 nan 0.000 0.454 358 Y N 6.922 127.292 120.300 0.116 0.000 2.417 358 Y HA 0.539 5.086 4.550 -0.005 0.000 0.336 358 Y C -0.068 175.796 175.900 -0.061 0.000 0.961 358 Y CA -0.517 57.583 58.100 -0.000 0.000 1.215 358 Y CB 0.728 39.155 38.460 -0.055 0.000 1.120 358 Y HN 0.269 nan 8.280 nan 0.000 0.499 359 L N 2.526 123.777 121.223 0.047 0.000 2.230 359 L HA 0.652 4.987 4.340 -0.008 0.000 0.255 359 L C -0.473 176.375 176.870 -0.035 0.000 1.039 359 L CA -1.370 53.474 54.840 0.007 0.000 0.846 359 L CB 2.620 44.678 42.059 -0.001 0.000 1.419 359 L HN 0.465 nan 8.230 nan 0.000 0.435 360 R N -0.503 119.951 120.500 -0.077 0.000 2.621 360 R HA 0.481 4.816 4.340 -0.008 0.000 0.292 360 R C -1.046 175.150 176.300 -0.173 0.000 0.969 360 R CA -0.374 55.669 56.100 -0.095 0.000 0.887 360 R CB 2.014 32.269 30.300 -0.074 0.000 1.180 360 R HN 0.637 nan 8.270 nan 0.000 0.450 361 T N 4.877 119.338 114.554 -0.155 0.000 2.884 361 T HA 0.297 4.642 4.350 -0.008 0.000 0.298 361 T C 0.093 174.649 174.700 -0.240 0.000 0.998 361 T CA -0.166 61.816 62.100 -0.198 0.000 1.124 361 T CB 0.422 69.216 68.868 -0.125 0.000 0.931 361 T HN 0.276 nan 8.240 nan 0.000 0.531 362 I N 2.676 123.063 120.570 -0.305 0.000 2.377 362 I HA 0.336 4.501 4.170 -0.008 0.000 0.293 362 I C 1.196 177.146 176.117 -0.278 0.000 0.987 362 I CA -0.777 60.294 61.300 -0.380 0.000 1.185 362 I CB 1.029 38.769 38.000 -0.433 0.000 1.341 362 I HN 0.756 nan 8.210 nan 0.000 0.455 363 A N 4.610 127.272 122.820 -0.263 0.000 1.929 363 A HA -0.056 4.259 4.320 -0.008 0.000 0.216 363 A C 0.522 178.025 177.584 -0.134 0.000 1.176 363 A CA 1.146 53.091 52.037 -0.152 0.000 0.628 363 A CB -0.116 18.825 19.000 -0.099 0.000 0.816 363 A HN 0.723 nan 8.150 nan 0.000 0.444 364 D N -0.952 119.347 120.400 -0.168 0.000 2.763 364 D HA 0.400 5.035 4.640 -0.008 0.000 0.235 364 D C -2.989 173.217 176.300 -0.157 0.000 1.334 364 D CA -1.632 52.291 54.000 -0.130 0.000 0.950 364 D CB 2.064 42.810 40.800 -0.090 0.000 1.433 364 D HN 0.044 nan 8.370 nan 0.000 0.580 365 P HA 0.165 nan 4.420 nan 0.000 0.274 365 P C -0.328 176.898 177.300 -0.123 0.000 1.237 365 P CA -0.413 62.623 63.100 -0.106 0.000 0.793 365 P CB 0.732 32.382 31.700 -0.083 0.000 0.977 366 D N 1.298 121.654 120.400 -0.073 0.000 2.346 366 D HA 0.134 4.769 4.640 -0.008 0.000 0.267 366 D C -0.157 176.122 176.300 -0.035 0.000 1.320 366 D CA 0.047 54.028 54.000 -0.033 0.000 0.951 366 D CB -0.877 39.934 40.800 0.019 0.000 1.079 366 D HN 0.490 nan 8.370 nan 0.000 0.509 367 C N 2.292 121.447 119.300 -0.242 0.000 3.293 367 C HA 0.711 5.166 4.460 -0.008 0.000 0.362 367 C C -0.561 173.986 174.990 -0.738 0.000 1.539 367 C CA -1.097 57.563 59.018 -0.598 0.000 1.201 367 C CB 0.364 27.855 27.740 -0.415 0.000 1.770 367 C HN 0.458 nan 8.230 nan 0.000 0.440 368 I N 1.336 121.303 120.570 -1.005 0.000 2.530 368 I HA 0.622 4.787 4.170 -0.008 0.000 0.297 368 I C -0.095 175.535 176.117 -0.811 0.000 1.011 368 I CA -0.460 60.292 61.300 -0.913 0.000 1.107 368 I CB 1.658 38.979 38.000 -1.133 0.000 1.285 368 I HN 0.753 nan 8.210 nan 0.000 0.436 369 R N 4.393 124.639 120.500 -0.423 0.000 2.534 369 R HA 0.819 5.155 4.340 -0.008 0.000 0.301 369 R C -1.448 174.844 176.300 -0.013 0.000 0.961 369 R CA -0.493 55.496 56.100 -0.185 0.000 0.871 369 R CB 1.906 32.118 30.300 -0.147 0.000 1.170 369 R HN 0.765 nan 8.270 nan 0.000 0.446 370 A N 3.443 126.341 122.820 0.131 0.000 2.342 370 A HA 0.571 4.886 4.320 -0.008 0.000 0.323 370 A C -1.018 176.733 177.584 0.278 0.000 1.125 370 A CA -0.634 51.506 52.037 0.172 0.000 0.785 370 A CB 1.105 20.131 19.000 0.042 0.000 1.221 370 A HN 0.811 nan 8.150 nan 0.000 0.463 371 C N 1.672 121.211 119.300 0.397 0.000 2.298 371 C HA 0.569 5.024 4.460 -0.008 0.000 0.323 371 C C 0.039 175.437 174.990 0.679 0.000 1.284 371 C CA -0.721 58.598 59.018 0.501 0.000 1.577 371 C CB -0.436 27.491 27.740 0.312 0.000 2.249 371 C HN 0.802 nan 8.230 nan 0.000 0.497 372 C N 3.034 122.686 119.300 0.587 0.000 2.303 372 C HA 0.535 4.990 4.460 -0.008 0.000 0.326 372 C C 0.312 175.465 174.990 0.272 0.000 1.285 372 C CA -0.254 59.033 59.018 0.448 0.000 1.675 372 C CB -0.722 27.250 27.740 0.385 0.000 2.289 372 C HN 0.984 nan 8.230 nan 0.000 0.512 373 H N 0.181 119.104 119.070 -0.244 0.000 2.713 373 H HA 0.330 4.881 4.556 -0.008 0.000 0.340 373 H C 0.587 175.757 175.328 -0.264 0.000 1.271 373 H CA -0.757 55.060 56.048 -0.385 0.000 1.306 373 H CB 1.021 29.954 29.762 -1.381 0.000 1.839 373 H HN 0.752 nan 8.280 nan 0.000 0.627 374 Y N 0.578 120.889 120.300 0.019 0.000 2.497 374 Y HA -0.019 4.527 4.550 -0.008 0.000 0.292 374 Y C 1.476 177.264 175.900 -0.186 0.000 1.137 374 Y CA 0.901 58.944 58.100 -0.096 0.000 1.285 374 Y CB -0.594 37.821 38.460 -0.076 0.000 0.991 374 Y HN 0.455 nan 8.280 nan 0.000 0.556 375 I N -1.632 118.464 120.570 -0.789 0.000 3.793 375 I HA 0.209 4.374 4.170 -0.008 0.000 0.315 375 I C 0.077 176.032 176.117 -0.270 0.000 1.275 375 I CA -0.117 60.843 61.300 -0.566 0.000 1.214 375 I CB -0.511 36.971 38.000 -0.862 0.000 1.018 375 I HN -0.035 nan 8.210 nan 0.000 0.439 376 T N 2.945 117.376 114.554 -0.205 0.000 2.913 376 T HA 0.267 4.612 4.350 -0.008 0.000 0.297 376 T C -0.215 174.478 174.700 -0.010 0.000 1.029 376 T CA -0.159 61.904 62.100 -0.063 0.000 1.104 376 T CB 1.076 69.947 68.868 0.004 0.000 0.964 376 T HN 0.507 nan 8.240 nan 0.000 0.532 377 D N 0.371 120.783 120.400 0.020 0.000 2.450 377 D HA 0.314 4.949 4.640 -0.008 0.000 0.238 377 D C 0.746 177.084 176.300 0.063 0.000 1.020 377 D CA -0.906 53.104 54.000 0.018 0.000 1.010 377 D CB 0.750 41.553 40.800 0.005 0.000 1.342 377 D HN 0.409 nan 8.370 nan 0.000 0.530 378 E N -0.491 119.689 120.200 -0.034 0.000 2.153 378 E HA -0.211 4.134 4.350 -0.008 0.000 0.194 378 E C 1.367 178.055 176.600 0.146 0.000 0.988 378 E CA 0.936 57.308 56.400 -0.046 0.000 0.811 378 E CB 0.085 29.535 29.700 -0.416 0.000 0.746 378 E HN 0.686 nan 8.360 nan 0.000 0.466 379 E N 1.239 121.498 120.200 0.099 0.000 2.077 379 E HA -0.227 4.119 4.350 -0.008 0.000 0.193 379 E C 1.711 178.435 176.600 0.206 0.000 0.989 379 E CA 1.156 57.633 56.400 0.128 0.000 0.800 379 E CB 0.148 29.890 29.700 0.070 0.000 0.746 379 E HN 0.266 nan 8.360 nan 0.000 0.452 380 E N 0.207 120.539 120.200 0.220 0.000 2.106 380 E HA -0.157 4.188 4.350 -0.008 0.000 0.192 380 E C 2.197 179.109 176.600 0.519 0.000 0.984 380 E CA 1.071 57.664 56.400 0.321 0.000 0.806 380 E CB -0.041 29.761 29.700 0.169 0.000 0.750 380 E HN 0.389 nan 8.360 nan 0.000 0.458 381 I N 1.619 122.498 120.570 0.515 0.000 2.202 381 I HA -0.253 3.912 4.170 -0.008 0.000 0.242 381 I C 1.996 178.296 176.117 0.305 0.000 1.091 381 I CA 0.735 62.331 61.300 0.493 0.000 1.368 381 I CB -0.296 38.034 38.000 0.549 0.000 1.058 381 I HN 0.090 nan 8.210 nan 0.000 0.410 382 N N 0.074 118.969 118.700 0.325 0.000 2.166 382 N HA -0.247 4.489 4.740 -0.008 0.000 0.186 382 N C 1.841 177.471 175.510 0.201 0.000 1.019 382 N CA 1.363 54.547 53.050 0.223 0.000 0.856 382 N CB -0.584 38.038 38.487 0.226 0.000 0.993 382 N HN 0.420 nan 8.380 nan 0.000 0.426 383 H N 1.325 120.478 119.070 0.138 0.000 2.321 383 H HA 0.042 4.592 4.556 -0.009 0.000 0.300 383 H C 2.183 177.568 175.328 0.096 0.000 1.087 383 H CA 1.160 57.277 56.048 0.114 0.000 1.319 383 H CB -0.604 29.245 29.762 0.145 0.000 1.379 383 H HN 0.106 nan 8.280 nan 0.000 0.501 384 L N -0.167 121.080 121.223 0.039 0.000 2.012 384 L HA -0.196 4.139 4.340 -0.008 0.000 0.210 384 L C 2.362 179.154 176.870 -0.130 0.000 1.073 384 L CA 1.655 56.429 54.840 -0.111 0.000 0.748 384 L CB -0.413 41.533 42.059 -0.187 0.000 0.891 384 L HN 0.357 nan 8.230 nan 0.000 0.431 385 L N -0.503 120.661 121.223 -0.098 0.000 2.083 385 L HA -0.209 4.126 4.340 -0.008 0.000 0.209 385 L C 2.814 179.632 176.870 -0.086 0.000 1.083 385 L CA 1.186 55.951 54.840 -0.126 0.000 0.752 385 L CB -0.738 41.245 42.059 -0.126 0.000 0.899 385 L HN 0.319 nan 8.230 nan 0.000 0.433 386 A N 0.399 123.196 122.820 -0.038 0.000 1.898 386 A HA -0.196 4.119 4.320 -0.008 0.000 0.216 386 A C 2.679 180.226 177.584 -0.062 0.000 1.181 386 A CA 2.040 54.062 52.037 -0.025 0.000 0.620 386 A CB -0.697 18.331 19.000 0.047 0.000 0.819 386 A HN 0.397 nan 8.150 nan 0.000 0.442 387 R N -0.317 120.124 120.500 -0.098 0.000 2.153 387 R HA 0.321 4.656 4.340 -0.008 0.000 0.218 387 R C 2.021 178.284 176.300 -0.061 0.000 1.072 387 R CA 1.152 57.183 56.100 -0.115 0.000 0.990 387 R CB -1.317 28.891 30.300 -0.154 0.000 0.889 387 R HN 0.544 nan 8.270 nan 0.000 0.452 388 L N 0.149 121.381 121.223 0.015 0.000 2.201 388 L HA -0.019 4.317 4.340 -0.008 0.000 0.212 388 L C 3.041 179.982 176.870 0.119 0.000 1.105 388 L CA 1.029 55.974 54.840 0.174 0.000 0.775 388 L CB -0.348 41.721 42.059 0.015 0.000 0.913 388 L HN 0.494 nan 8.230 nan 0.000 0.440 389 A N -0.426 122.380 122.820 -0.023 0.000 2.070 389 A HA -0.214 4.101 4.320 -0.008 0.000 0.220 389 A C 1.743 179.292 177.584 -0.057 0.000 1.159 389 A CA 1.623 53.638 52.037 -0.037 0.000 0.656 389 A CB -0.374 18.586 19.000 -0.068 0.000 0.800 389 A HN 0.369 nan 8.150 nan 0.000 0.453 390 D N -0.811 119.471 120.400 -0.196 0.000 2.264 390 D HA 0.003 4.638 4.640 -0.008 0.000 0.208 390 D C 0.085 176.163 176.300 -0.371 0.000 0.966 390 D CA 0.553 54.352 54.000 -0.335 0.000 0.864 390 D CB -0.150 40.339 40.800 -0.518 0.000 0.933 390 D HN 0.491 nan 8.370 nan 0.000 0.499 391 F N 0.202 120.162 119.950 0.016 0.000 2.371 391 F HA 0.532 5.059 4.527 -0.001 0.000 0.329 391 F C 1.343 177.154 175.800 0.019 0.000 1.107 391 F CA -0.188 57.820 58.000 0.013 0.000 1.137 391 F CB 1.673 40.689 39.000 0.026 0.000 1.214 391 F HN -0.191 nan 8.300 nan 0.000 0.536 392 G N 1.172 110.039 108.800 0.111 0.000 2.466 392 G HA2 0.509 4.464 3.960 -0.008 0.000 0.291 392 G HA3 0.509 4.464 3.960 -0.008 0.000 0.291 392 G C -3.319 171.445 174.900 -0.226 0.000 1.460 392 G CA -1.054 43.932 45.100 -0.191 0.000 0.791 392 G HN 0.356 nan 8.290 nan 0.000 0.505 393 P HA 0.000 nan 4.420 nan 0.000 0.216 393 P CA 0.000 62.982 63.100 -0.197 0.000 0.800 393 P CB 0.000 31.596 31.700 -0.172 0.000 0.726