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 2bon_1_B DATA FIRST_RESID 5 DATA SEQUENCE PASLLILNGK STDNLPLREA IMLLREEGMT IHVRVTWEKG DAARYVEEAR DATA SEQUENCE KFGVATVIAG GGDGTINEVS TALIQCEGDD IPALGILPLG TANDFATSVG DATA SEQUENCE IPEALDKALK LAIAGDAIAI DMAQVNKQTC FINMATGGFG TRIXXXXXXX DATA SEQUENCE XXXXXXXVSY IIHGLMRMDT LQPDRCEIRG ENFHWQGDAL VIGIGNGRQA DATA SEQUENCE GGGQQLCPNA LINDGLLQLR IFTXXXXXXX XXXXXXXXXX XPNIIEGASS DATA SEQUENCE WFDIQAPHDI TFNLDGEPLS GQNFHIEILP AALRCRLPPD CPLLRST 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.309 177.300 0.016 0.000 1.155 5 P CA 0.000 63.109 63.100 0.015 0.000 0.800 5 P CB 0.000 31.711 31.700 0.019 0.000 0.726 6 A N 1.737 124.573 122.820 0.027 0.000 2.366 6 A HA 0.743 5.065 4.320 0.004 0.000 0.249 6 A C 0.336 177.954 177.584 0.057 0.000 1.084 6 A CA 0.346 52.403 52.037 0.032 0.000 0.794 6 A CB 0.088 19.123 19.000 0.057 0.000 1.034 6 A HN 0.817 nan 8.150 nan 0.000 0.491 7 S N -0.548 115.190 115.700 0.064 0.000 2.570 7 S HA 0.626 5.098 4.470 0.004 0.000 0.270 7 S C -1.162 173.520 174.600 0.136 0.000 1.149 7 S CA -0.654 57.598 58.200 0.086 0.000 0.837 7 S CB 1.258 64.487 63.200 0.048 0.000 1.124 7 S HN 1.409 nan 8.310 nan 0.000 0.465 8 L N 1.366 122.672 121.223 0.138 0.000 2.356 8 L HA 0.687 5.029 4.340 0.004 0.000 0.277 8 L C -1.384 175.541 176.870 0.091 0.000 0.996 8 L CA -0.768 54.162 54.840 0.150 0.000 0.822 8 L CB 1.412 43.579 42.059 0.180 0.000 1.256 8 L HN 0.842 nan 8.230 nan 0.000 0.413 9 L N 6.256 127.516 121.223 0.062 0.000 2.260 9 L HA 0.523 4.865 4.340 0.004 0.000 0.289 9 L C -0.757 176.130 176.870 0.027 0.000 1.057 9 L CA -0.214 54.649 54.840 0.038 0.000 0.811 9 L CB 0.610 42.680 42.059 0.017 0.000 1.184 9 L HN 0.638 nan 8.230 nan 0.000 0.429 10 I N 6.524 127.124 120.570 0.049 0.000 2.307 10 I HA 0.243 4.415 4.170 0.004 0.000 0.289 10 I C -0.426 175.725 176.117 0.056 0.000 1.021 10 I CA -0.300 61.036 61.300 0.061 0.000 1.224 10 I CB 1.144 39.213 38.000 0.116 0.000 1.376 10 I HN 0.482 nan 8.210 nan 0.000 0.470 11 L N 6.884 128.132 121.223 0.042 0.000 2.295 11 L HA 0.358 4.701 4.340 0.004 0.000 0.285 11 L C 0.559 177.467 176.870 0.064 0.000 1.035 11 L CA -0.372 54.494 54.840 0.043 0.000 0.806 11 L CB 1.361 43.434 42.059 0.024 0.000 1.214 11 L HN 0.639 nan 8.230 nan 0.000 0.426 12 N N 1.718 120.452 118.700 0.057 0.000 2.317 12 N HA 0.043 4.785 4.740 0.004 0.000 0.245 12 N C 0.970 176.515 175.510 0.058 0.000 1.294 12 N CA 0.700 53.784 53.050 0.056 0.000 0.924 12 N CB 1.226 39.736 38.487 0.039 0.000 1.186 12 N HN 0.750 nan 8.380 nan 0.000 0.495 13 G N 1.437 110.268 108.800 0.052 0.000 4.050 13 G HA2 -0.318 3.644 3.960 0.004 0.000 0.235 13 G HA3 -0.318 3.644 3.960 0.004 0.000 0.235 13 G C 0.912 175.847 174.900 0.058 0.000 0.872 13 G CA 1.112 46.244 45.100 0.054 0.000 0.715 13 G HN 0.722 nan 8.290 nan 0.000 1.463 14 K N 0.248 120.672 120.400 0.041 0.000 2.374 14 K HA 0.193 4.515 4.320 0.004 0.000 0.196 14 K C 1.340 177.958 176.600 0.030 0.000 1.023 14 K CA 0.239 56.550 56.287 0.039 0.000 1.103 14 K CB 0.112 32.632 32.500 0.034 0.000 0.848 14 K HN 0.242 nan 8.250 nan 0.000 0.528 15 S N 0.974 116.691 115.700 0.028 0.000 3.305 15 S HA 0.003 4.475 4.470 0.004 0.000 0.248 15 S C 0.500 175.115 174.600 0.025 0.000 1.288 15 S CA 0.200 58.415 58.200 0.024 0.000 1.249 15 S CB 0.170 63.385 63.200 0.024 0.000 1.116 15 S HN 0.227 nan 8.310 nan 0.000 0.465 16 T N 1.000 115.570 114.554 0.026 0.000 3.232 16 T HA 0.014 4.367 4.350 0.004 0.000 0.259 16 T C -0.086 174.625 174.700 0.019 0.000 0.987 16 T CA -0.120 61.995 62.100 0.025 0.000 1.096 16 T CB -0.060 68.829 68.868 0.035 0.000 1.131 16 T HN 0.572 nan 8.240 nan 0.000 0.445 17 D N 2.437 122.849 120.400 0.020 0.000 2.385 17 D HA 0.114 4.756 4.640 0.004 0.000 0.260 17 D C -0.341 175.967 176.300 0.013 0.000 1.326 17 D CA 0.237 54.246 54.000 0.015 0.000 1.023 17 D CB -0.860 39.950 40.800 0.016 0.000 1.083 17 D HN 0.344 nan 8.370 nan 0.000 0.517 18 N N 2.504 121.210 118.700 0.010 0.000 2.751 18 N HA 0.089 4.831 4.740 0.004 0.000 0.238 18 N C 0.397 175.910 175.510 0.005 0.000 1.351 18 N CA -0.418 52.637 53.050 0.008 0.000 0.751 18 N CB 0.445 38.938 38.487 0.010 0.000 1.342 18 N HN 0.142 nan 8.380 nan 0.000 0.540 19 L N 3.959 125.184 121.223 0.004 0.000 1.997 19 L HA -0.040 4.302 4.340 0.004 0.000 0.216 19 L C -0.656 176.214 176.870 -0.000 0.000 1.074 19 L CA 2.167 57.008 54.840 0.002 0.000 0.763 19 L CB -0.542 41.519 42.059 0.002 0.000 0.890 19 L HN 0.488 nan 8.230 nan 0.000 0.434 20 P HA -0.225 nan 4.420 nan 0.000 0.216 20 P C 1.920 179.219 177.300 -0.001 0.000 1.150 20 P CA 1.454 64.554 63.100 -0.001 0.000 0.843 20 P CB -0.104 31.596 31.700 0.001 0.000 0.787 21 L N 0.040 121.263 121.223 0.000 0.000 2.027 21 L HA -0.048 4.294 4.340 0.004 0.000 0.206 21 L C 2.911 179.778 176.870 -0.005 0.000 1.074 21 L CA 1.710 56.549 54.840 -0.000 0.000 0.745 21 L CB -1.127 40.934 42.059 0.003 0.000 0.898 21 L HN -0.252 nan 8.230 nan 0.000 0.433 22 R N -0.460 120.037 120.500 -0.005 0.000 2.094 22 R HA -0.188 4.154 4.340 0.004 0.000 0.239 22 R C 2.152 178.444 176.300 -0.012 0.000 1.137 22 R CA 1.960 58.055 56.100 -0.009 0.000 0.943 22 R CB -0.240 30.056 30.300 -0.007 0.000 0.850 22 R HN 0.469 nan 8.270 nan 0.000 0.433 23 E N 0.318 120.512 120.200 -0.009 0.000 2.077 23 E HA -0.197 4.155 4.350 0.004 0.000 0.193 23 E C 1.955 178.548 176.600 -0.012 0.000 0.989 23 E CA 1.318 57.711 56.400 -0.011 0.000 0.800 23 E CB -0.458 29.237 29.700 -0.008 0.000 0.746 23 E HN 0.508 nan 8.360 nan 0.000 0.452 24 A N 1.371 124.185 122.820 -0.010 0.000 1.902 24 A HA -0.141 4.182 4.320 0.004 0.000 0.217 24 A C 2.371 179.945 177.584 -0.016 0.000 1.181 24 A CA 1.245 53.276 52.037 -0.011 0.000 0.623 24 A CB -0.637 18.359 19.000 -0.007 0.000 0.818 24 A HN 0.172 nan 8.150 nan 0.000 0.443 25 I N -1.124 119.434 120.570 -0.019 0.000 2.193 25 I HA -0.237 3.935 4.170 0.004 0.000 0.240 25 I C 2.686 178.782 176.117 -0.034 0.000 1.084 25 I CA 1.493 62.777 61.300 -0.028 0.000 1.365 25 I CB -0.280 37.703 38.000 -0.029 0.000 1.064 25 I HN 0.439 nan 8.210 nan 0.000 0.410 26 M N 0.578 120.160 119.600 -0.030 0.000 2.108 26 M HA -0.296 4.187 4.480 0.004 0.000 0.257 26 M C 2.362 178.645 176.300 -0.029 0.000 1.071 26 M CA 2.107 57.389 55.300 -0.031 0.000 1.093 26 M CB -0.167 32.419 32.600 -0.024 0.000 1.345 26 M HN 0.290 nan 8.290 nan 0.000 0.403 27 L N 0.801 122.010 121.223 -0.023 0.000 1.994 27 L HA -0.169 4.173 4.340 0.004 0.000 0.208 27 L C 2.082 178.937 176.870 -0.024 0.000 1.071 27 L CA 1.835 56.663 54.840 -0.021 0.000 0.745 27 L CB -0.725 41.324 42.059 -0.016 0.000 0.892 27 L HN 0.373 nan 8.230 nan 0.000 0.431 28 L N -0.847 120.361 121.223 -0.026 0.000 2.046 28 L HA -0.184 4.158 4.340 0.004 0.000 0.208 28 L C 2.755 179.602 176.870 -0.039 0.000 1.077 28 L CA 1.300 56.122 54.840 -0.029 0.000 0.747 28 L CB -0.537 41.506 42.059 -0.027 0.000 0.896 28 L HN 0.217 nan 8.230 nan 0.000 0.432 29 R N -0.283 120.188 120.500 -0.049 0.000 2.103 29 R HA -0.173 4.169 4.340 0.004 0.000 0.242 29 R C 2.128 178.396 176.300 -0.052 0.000 1.142 29 R CA 1.219 57.281 56.100 -0.063 0.000 0.960 29 R CB -0.229 30.027 30.300 -0.073 0.000 0.858 29 R HN 0.262 nan 8.270 nan 0.000 0.439 30 E N 0.397 120.573 120.200 -0.040 0.000 2.427 30 E HA -0.117 4.235 4.350 0.004 0.000 0.196 30 E C 1.451 178.034 176.600 -0.028 0.000 1.028 30 E CA 0.691 57.071 56.400 -0.033 0.000 0.864 30 E CB 0.285 29.968 29.700 -0.027 0.000 0.813 30 E HN 0.368 nan 8.360 nan 0.000 0.514 31 E N -0.883 119.300 120.200 -0.027 0.000 2.072 31 E HA -0.061 4.292 4.350 0.004 0.000 0.190 31 E C 1.277 177.862 176.600 -0.024 0.000 0.982 31 E CA 1.185 57.571 56.400 -0.023 0.000 0.803 31 E CB 0.235 29.923 29.700 -0.020 0.000 0.755 31 E HN 0.311 nan 8.360 nan 0.000 0.453 32 G N -1.087 107.694 108.800 -0.031 0.000 3.732 32 G HA2 -0.088 3.874 3.960 0.004 0.000 0.220 32 G HA3 -0.088 3.874 3.960 0.004 0.000 0.220 32 G C -0.004 174.870 174.900 -0.043 0.000 0.903 32 G CA -0.524 44.556 45.100 -0.033 0.000 0.896 32 G HN -0.041 nan 8.290 nan 0.000 0.685 33 M N 2.271 121.842 119.600 -0.047 0.000 2.217 33 M HA 0.380 4.862 4.480 0.004 0.000 0.354 33 M C 0.031 176.276 176.300 -0.093 0.000 1.225 33 M CA 0.590 55.856 55.300 -0.056 0.000 1.137 33 M CB 1.018 33.592 32.600 -0.044 0.000 1.576 33 M HN 0.002 nan 8.290 nan 0.000 0.461 34 T N 5.184 119.671 114.554 -0.111 0.000 2.728 34 T HA 0.557 4.909 4.350 0.004 0.000 0.296 34 T C -0.240 174.335 174.700 -0.208 0.000 0.940 34 T CA -0.265 61.709 62.100 -0.209 0.000 1.013 34 T CB -0.078 68.659 68.868 -0.217 0.000 0.912 34 T HN 0.422 nan 8.240 nan 0.000 0.484 35 I N 3.880 124.296 120.570 -0.256 0.000 2.448 35 I HA 0.288 4.460 4.170 0.004 0.000 0.281 35 I C -0.190 175.768 176.117 -0.265 0.000 1.027 35 I CA -0.908 60.285 61.300 -0.178 0.000 1.111 35 I CB 1.037 38.982 38.000 -0.092 0.000 1.236 35 I HN 0.621 nan 8.210 nan 0.000 0.452 36 H N 4.317 123.311 119.070 -0.126 0.000 2.629 36 H HA 0.514 5.072 4.556 0.004 0.000 0.357 36 H C -0.470 174.807 175.328 -0.085 0.000 1.121 36 H CA -0.257 55.705 56.048 -0.142 0.000 1.406 36 H CB 1.302 30.945 29.762 -0.198 0.000 1.456 36 H HN 0.229 nan 8.280 nan 0.000 0.579 37 V N 4.343 124.269 119.914 0.020 0.000 2.531 37 V HA 0.444 4.567 4.120 0.004 0.000 0.301 37 V C -0.313 175.720 176.094 -0.101 0.000 1.034 37 V CA -0.868 61.414 62.300 -0.031 0.000 0.865 37 V CB 1.361 33.161 31.823 -0.038 0.000 0.995 37 V HN 0.707 nan 8.190 nan 0.000 0.424 38 R N 3.114 123.505 120.500 -0.181 0.000 2.686 38 R HA 0.755 5.098 4.340 0.004 0.000 0.286 38 R C -1.327 174.810 176.300 -0.271 0.000 0.969 38 R CA -0.706 55.127 56.100 -0.445 0.000 0.898 38 R CB 2.334 32.017 30.300 -1.027 0.000 1.183 38 R HN 0.463 nan 8.270 nan 0.000 0.456 39 V N 1.402 121.201 119.914 -0.192 0.000 2.513 39 V HA 0.440 4.562 4.120 0.004 0.000 0.299 39 V C 0.710 176.916 176.094 0.186 0.000 1.035 39 V CA -0.853 61.457 62.300 0.018 0.000 0.889 39 V CB 1.787 33.635 31.823 0.043 0.000 0.988 39 V HN 0.930 nan 8.190 nan 0.000 0.440 40 T N 0.018 114.703 114.554 0.220 0.000 2.918 40 T HA 0.340 4.693 4.350 0.004 0.000 0.283 40 T C -0.034 174.841 174.700 0.293 0.000 1.001 40 T CA -0.201 62.068 62.100 0.281 0.000 1.041 40 T CB 1.702 70.694 68.868 0.207 0.000 1.028 40 T HN 0.794 nan 8.240 nan 0.000 0.511 41 W N 1.415 122.767 121.300 0.087 0.000 2.942 41 W HA 0.325 4.987 4.660 0.004 0.000 0.260 41 W C 0.317 176.859 176.519 0.038 0.000 1.101 41 W CA 0.107 57.486 57.345 0.056 0.000 1.436 41 W CB 0.595 30.086 29.460 0.053 0.000 0.883 41 W HN 1.056 nan 8.180 nan 0.000 0.646 42 E N -0.468 119.792 120.200 0.100 0.000 2.422 42 E HA 0.223 4.575 4.350 0.004 0.000 0.280 42 E C -1.071 175.542 176.600 0.022 0.000 1.091 42 E CA -0.952 55.421 56.400 -0.046 0.000 0.849 42 E CB 0.828 30.491 29.700 -0.063 0.000 1.353 42 E HN -0.219 nan 8.360 nan 0.000 0.449 43 K N 0.052 120.444 120.400 -0.013 0.000 2.489 43 K HA 0.273 4.595 4.320 0.004 0.000 0.278 43 K C 0.745 177.352 176.600 0.011 0.000 1.000 43 K CA 1.498 57.785 56.287 0.001 0.000 1.012 43 K CB 0.437 32.931 32.500 -0.010 0.000 0.903 43 K HN 0.884 nan 8.250 nan 0.000 0.485 44 G N 2.535 111.337 108.800 0.002 0.000 2.238 44 G HA2 -0.212 3.751 3.960 0.004 0.000 0.217 44 G HA3 -0.212 3.751 3.960 0.004 0.000 0.217 44 G C 0.564 175.430 174.900 -0.056 0.000 0.996 44 G CA 0.169 45.258 45.100 -0.018 0.000 0.632 44 G HN 0.646 nan 8.290 nan 0.000 0.503 45 D N 0.930 121.309 120.400 -0.035 0.000 2.120 45 D HA 0.249 4.891 4.640 0.004 0.000 0.202 45 D C 2.750 178.989 176.300 -0.102 0.000 0.972 45 D CA 1.665 55.598 54.000 -0.112 0.000 0.837 45 D CB -0.612 40.226 40.800 0.064 0.000 0.989 45 D HN 0.612 nan 8.370 nan 0.000 0.469 46 A N 1.300 124.146 122.820 0.043 0.000 1.883 46 A HA -0.147 4.175 4.320 0.004 0.000 0.217 46 A C 2.321 179.931 177.584 0.043 0.000 1.186 46 A CA 2.635 54.730 52.037 0.097 0.000 0.624 46 A CB -0.950 18.096 19.000 0.078 0.000 0.822 46 A HN 0.235 nan 8.150 nan 0.000 0.444 47 A N -0.434 122.380 122.820 -0.009 0.000 1.873 47 A HA -0.247 4.075 4.320 0.004 0.000 0.218 47 A C 2.267 179.818 177.584 -0.055 0.000 1.193 47 A CA 2.087 54.109 52.037 -0.024 0.000 0.629 47 A CB -0.609 18.372 19.000 -0.032 0.000 0.826 47 A HN 0.578 nan 8.150 nan 0.000 0.447 48 R N -1.872 118.542 120.500 -0.143 0.000 2.096 48 R HA -0.213 4.129 4.340 0.004 0.000 0.240 48 R C 1.985 178.202 176.300 -0.138 0.000 1.139 48 R CA 2.217 58.187 56.100 -0.217 0.000 0.952 48 R CB -0.437 29.616 30.300 -0.411 0.000 0.854 48 R HN 0.602 nan 8.270 nan 0.000 0.436 49 Y N -0.352 119.957 120.300 0.016 0.000 2.263 49 Y HA -0.105 4.447 4.550 0.004 0.000 0.292 49 Y C 2.309 178.221 175.900 0.021 0.000 1.130 49 Y CA 0.536 58.652 58.100 0.027 0.000 1.179 49 Y CB -0.616 37.876 38.460 0.053 0.000 0.998 49 Y HN -0.124 nan 8.280 nan 0.000 0.532 50 V N 0.358 120.358 119.914 0.144 0.000 2.287 50 V HA -0.301 3.821 4.120 0.004 0.000 0.248 50 V C 2.412 178.528 176.094 0.037 0.000 1.053 50 V CA 2.291 64.641 62.300 0.084 0.000 1.027 50 V CB -0.579 31.277 31.823 0.055 0.000 0.646 50 V HN 0.329 nan 8.190 nan 0.000 0.447 51 E N 0.654 120.856 120.200 0.003 0.000 2.153 51 E HA -0.259 4.093 4.350 0.004 0.000 0.194 51 E C 2.155 178.706 176.600 -0.082 0.000 0.988 51 E CA 1.873 58.251 56.400 -0.037 0.000 0.811 51 E CB -0.336 29.334 29.700 -0.051 0.000 0.746 51 E HN 0.678 nan 8.360 nan 0.000 0.466 52 E N -0.589 119.565 120.200 -0.077 0.000 2.152 52 E HA -0.128 4.225 4.350 0.004 0.000 0.192 52 E C 1.899 178.325 176.600 -0.290 0.000 0.983 52 E CA 0.750 57.012 56.400 -0.231 0.000 0.818 52 E CB -0.192 29.441 29.700 -0.111 0.000 0.758 52 E HN 0.373 nan 8.360 nan 0.000 0.467 53 A N 1.699 124.514 122.820 -0.008 0.000 1.892 53 A HA -0.215 4.107 4.320 0.004 0.000 0.218 53 A C 2.190 179.807 177.584 0.054 0.000 1.188 53 A CA 1.456 53.564 52.037 0.118 0.000 0.631 53 A CB -0.519 18.556 19.000 0.125 0.000 0.822 53 A HN 0.158 nan 8.150 nan 0.000 0.447 54 R N -0.657 119.837 120.500 -0.010 0.000 2.096 54 R HA -0.120 4.222 4.340 0.004 0.000 0.235 54 R C 2.320 178.584 176.300 -0.060 0.000 1.127 54 R CA 1.369 57.460 56.100 -0.016 0.000 0.968 54 R CB -0.301 29.986 30.300 -0.021 0.000 0.861 54 R HN 0.588 nan 8.270 nan 0.000 0.440 55 K N 0.355 120.648 120.400 -0.178 0.000 2.103 55 K HA -0.152 4.170 4.320 0.004 0.000 0.207 55 K C 1.846 178.314 176.600 -0.221 0.000 1.048 55 K CA 1.433 57.563 56.287 -0.260 0.000 0.930 55 K CB -0.102 32.132 32.500 -0.444 0.000 0.716 55 K HN 0.136 nan 8.250 nan 0.000 0.444 56 F N -0.244 119.675 119.950 -0.053 0.000 2.259 56 F HA 0.008 4.537 4.527 0.004 0.000 0.298 56 F C 1.596 177.398 175.800 0.003 0.000 1.088 56 F CA 0.684 58.656 58.000 -0.047 0.000 1.358 56 F CB 0.177 39.095 39.000 -0.136 0.000 1.040 56 F HN 0.352 nan 8.300 nan 0.000 0.505 57 G N 0.569 109.470 108.800 0.168 0.000 2.131 57 G HA2 -0.212 3.751 3.960 0.004 0.000 0.201 57 G HA3 -0.212 3.751 3.960 0.004 0.000 0.201 57 G C -0.124 174.846 174.900 0.118 0.000 1.000 57 G CA -0.251 44.917 45.100 0.113 0.000 0.680 57 G HN 0.110 nan 8.290 nan 0.000 0.514 58 V N 0.600 120.602 119.914 0.146 0.000 2.715 58 V HA 0.458 4.580 4.120 0.004 0.000 0.299 58 V C 1.811 177.959 176.094 0.091 0.000 1.054 58 V CA 1.065 63.448 62.300 0.138 0.000 1.077 58 V CB 1.404 33.337 31.823 0.184 0.000 0.972 58 V HN 0.976 nan 8.190 nan 0.000 0.484 59 A N 4.245 127.109 122.820 0.074 0.000 2.067 59 A HA 0.157 4.479 4.320 0.004 0.000 0.217 59 A C 0.927 178.542 177.584 0.052 0.000 1.156 59 A CA 0.983 53.052 52.037 0.054 0.000 0.683 59 A CB 0.009 19.035 19.000 0.043 0.000 0.808 59 A HN 0.776 nan 8.150 nan 0.000 0.455 60 T N -0.661 113.930 114.554 0.062 0.000 3.105 60 T HA 0.473 4.826 4.350 0.004 0.000 0.321 60 T C -1.099 173.643 174.700 0.071 0.000 1.135 60 T CA -0.461 61.674 62.100 0.058 0.000 1.053 60 T CB 1.894 70.791 68.868 0.048 0.000 1.133 60 T HN -0.050 nan 8.240 nan 0.000 0.463 61 V N 3.997 123.952 119.914 0.067 0.000 2.394 61 V HA 0.484 4.606 4.120 0.004 0.000 0.282 61 V C -0.035 176.097 176.094 0.064 0.000 1.031 61 V CA -0.759 61.586 62.300 0.075 0.000 0.881 61 V CB 1.110 32.979 31.823 0.077 0.000 0.982 61 V HN 0.779 nan 8.190 nan 0.000 0.451 62 I N 4.154 124.762 120.570 0.063 0.000 2.315 62 I HA 0.479 4.651 4.170 0.004 0.000 0.291 62 I C 0.769 176.920 176.117 0.058 0.000 1.006 62 I CA -0.271 61.062 61.300 0.056 0.000 1.265 62 I CB 1.460 39.487 38.000 0.046 0.000 1.387 62 I HN 0.685 nan 8.210 nan 0.000 0.475 63 A N 5.547 128.402 122.820 0.059 0.000 2.437 63 A HA 0.494 4.816 4.320 0.004 0.000 0.303 63 A C 0.685 178.303 177.584 0.056 0.000 1.324 63 A CA -0.328 51.744 52.037 0.059 0.000 0.983 63 A CB -0.346 18.687 19.000 0.055 0.000 1.142 63 A HN 0.884 nan 8.150 nan 0.000 0.541 64 G N 1.892 110.722 108.800 0.050 0.000 2.546 64 G HA2 0.579 4.541 3.960 0.004 0.000 0.320 64 G HA3 0.579 4.541 3.960 0.004 0.000 0.320 64 G C 0.358 175.285 174.900 0.044 0.000 0.984 64 G CA 0.424 45.550 45.100 0.043 0.000 1.183 64 G HN 1.579 nan 8.290 nan 0.000 0.443 65 G N 0.560 109.388 108.800 0.046 0.000 2.368 65 G HA2 0.573 4.536 3.960 0.004 0.000 0.269 65 G HA3 0.573 4.536 3.960 0.004 0.000 0.269 65 G C 0.193 175.120 174.900 0.045 0.000 1.291 65 G CA 0.075 45.200 45.100 0.041 0.000 0.903 65 G HN 0.948 nan 8.290 nan 0.000 0.483 66 G N -1.142 107.680 108.800 0.036 0.000 2.535 66 G HA2 0.438 4.400 3.960 0.004 0.000 0.282 66 G HA3 0.438 4.400 3.960 0.004 0.000 0.282 66 G C 0.552 175.477 174.900 0.042 0.000 1.350 66 G CA 0.766 45.888 45.100 0.038 0.000 1.039 66 G HN 0.438 nan 8.290 nan 0.000 0.509 67 D N -0.113 120.312 120.400 0.042 0.000 2.133 67 D HA -0.141 4.501 4.640 0.004 0.000 0.195 67 D C 2.513 178.814 176.300 0.002 0.000 0.997 67 D CA 1.665 55.686 54.000 0.035 0.000 0.840 67 D CB -0.538 40.285 40.800 0.039 0.000 0.947 67 D HN 0.430 nan 8.370 nan 0.000 0.452 68 G N 0.247 109.048 108.800 0.002 0.000 2.446 68 G HA2 -0.270 3.693 3.960 0.004 0.000 0.217 68 G HA3 -0.270 3.693 3.960 0.004 0.000 0.217 68 G C 1.750 176.652 174.900 0.004 0.000 1.168 68 G CA 1.493 46.591 45.100 -0.003 0.000 0.771 68 G HN 0.224 nan 8.290 nan 0.000 0.551 69 T N 1.272 115.834 114.554 0.014 0.000 2.708 69 T HA -0.061 4.292 4.350 0.004 0.000 0.266 69 T C 2.413 177.126 174.700 0.021 0.000 1.037 69 T CA 1.064 63.179 62.100 0.025 0.000 1.146 69 T CB -0.188 68.702 68.868 0.037 0.000 0.865 69 T HN 0.247 nan 8.240 nan 0.000 0.435 70 I N 1.418 121.997 120.570 0.014 0.000 2.208 70 I HA -0.216 3.956 4.170 0.004 0.000 0.245 70 I C 2.492 178.585 176.117 -0.039 0.000 1.097 70 I CA 1.177 62.475 61.300 -0.005 0.000 1.363 70 I CB -0.326 37.666 38.000 -0.013 0.000 1.051 70 I HN 0.191 nan 8.210 nan 0.000 0.413 71 N N 0.508 119.181 118.700 -0.044 0.000 2.171 71 N HA -0.165 4.578 4.740 0.004 0.000 0.184 71 N C 1.772 177.271 175.510 -0.018 0.000 1.021 71 N CA 1.135 54.158 53.050 -0.045 0.000 0.854 71 N CB 0.027 38.500 38.487 -0.024 0.000 0.994 71 N HN 0.273 nan 8.380 nan 0.000 0.426 72 E N -0.437 119.761 120.200 -0.002 0.000 2.058 72 E HA -0.161 4.191 4.350 0.004 0.000 0.194 72 E C 1.834 178.441 176.600 0.012 0.000 0.997 72 E CA 1.305 57.710 56.400 0.009 0.000 0.801 72 E CB -0.027 29.685 29.700 0.019 0.000 0.746 72 E HN 0.157 nan 8.360 nan 0.000 0.450 73 V N 0.951 120.876 119.914 0.019 0.000 2.295 73 V HA -0.262 3.861 4.120 0.004 0.000 0.246 73 V C 2.326 178.426 176.094 0.009 0.000 1.049 73 V CA 1.901 64.217 62.300 0.026 0.000 1.024 73 V CB -0.538 31.309 31.823 0.040 0.000 0.648 73 V HN 0.204 nan 8.190 nan 0.000 0.447 74 S N -0.002 115.691 115.700 -0.011 0.000 2.365 74 S HA -0.250 4.222 4.470 0.004 0.000 0.225 74 S C 2.057 176.642 174.600 -0.026 0.000 1.039 74 S CA 2.166 60.349 58.200 -0.029 0.000 1.033 74 S CB -0.593 62.565 63.200 -0.070 0.000 0.887 74 S HN 0.694 nan 8.310 nan 0.000 0.447 75 T N 2.114 116.654 114.554 -0.023 0.000 2.867 75 T HA 0.025 4.378 4.350 0.004 0.000 0.268 75 T C 2.107 176.800 174.700 -0.011 0.000 1.057 75 T CA 1.118 63.206 62.100 -0.019 0.000 1.136 75 T CB -0.424 68.437 68.868 -0.011 0.000 0.874 75 T HN 0.475 nan 8.240 nan 0.000 0.466 76 A N 1.161 123.979 122.820 -0.003 0.000 1.897 76 A HA 0.092 4.414 4.320 0.004 0.000 0.215 76 A C 2.277 179.861 177.584 0.000 0.000 1.181 76 A CA 0.967 53.005 52.037 0.000 0.000 0.620 76 A CB -0.762 18.244 19.000 0.011 0.000 0.821 76 A HN 0.439 nan 8.150 nan 0.000 0.443 77 L N -0.156 121.069 121.223 0.003 0.000 1.989 77 L HA -0.212 4.131 4.340 0.004 0.000 0.211 77 L C 2.573 179.441 176.870 -0.004 0.000 1.071 77 L CA 1.893 56.735 54.840 0.004 0.000 0.749 77 L CB -0.766 41.298 42.059 0.009 0.000 0.890 77 L HN 0.669 nan 8.230 nan 0.000 0.431 78 I N -2.655 117.908 120.570 -0.012 0.000 2.700 78 I HA -0.254 3.918 4.170 0.004 0.000 0.261 78 I C 2.070 178.179 176.117 -0.015 0.000 1.219 78 I CA 1.418 62.708 61.300 -0.016 0.000 1.463 78 I CB -0.447 37.536 38.000 -0.028 0.000 1.092 78 I HN 0.223 nan 8.210 nan 0.000 0.452 79 Q N 0.131 119.923 119.800 -0.013 0.000 2.392 79 Q HA 0.214 4.556 4.340 0.004 0.000 0.203 79 Q C 0.430 176.424 176.000 -0.011 0.000 0.917 79 Q CA -0.121 55.675 55.803 -0.012 0.000 0.939 79 Q CB 0.215 28.945 28.738 -0.012 0.000 1.063 79 Q HN 0.562 nan 8.270 nan 0.000 0.516 80 C N 2.592 121.887 119.300 -0.009 0.000 2.601 80 C HA -0.002 4.461 4.460 0.004 0.000 0.405 80 C C 0.781 175.765 174.990 -0.009 0.000 1.441 80 C CA -0.359 58.654 59.018 -0.008 0.000 1.555 80 C CB -1.097 26.640 27.740 -0.004 0.000 2.450 80 C HN 0.338 nan 8.230 nan 0.000 0.614 81 E N 2.017 122.211 120.200 -0.011 0.000 1.996 81 E HA 0.507 4.859 4.350 0.004 0.000 0.280 81 E C 0.540 177.134 176.600 -0.010 0.000 1.092 81 E CA 0.491 56.885 56.400 -0.011 0.000 0.862 81 E CB -0.134 29.559 29.700 -0.013 0.000 1.066 81 E HN 0.950 nan 8.360 nan 0.000 0.396 82 G N 3.102 111.897 108.800 -0.007 0.000 2.336 82 G HA2 0.020 3.982 3.960 0.004 0.000 0.286 82 G HA3 0.020 3.982 3.960 0.004 0.000 0.286 82 G C -0.570 174.329 174.900 -0.002 0.000 1.269 82 G CA -0.141 44.956 45.100 -0.005 0.000 0.873 82 G HN 0.396 nan 8.290 nan 0.000 0.494 83 D N -0.678 119.722 120.400 0.000 0.000 2.932 83 D HA 0.127 4.769 4.640 0.004 0.000 0.294 83 D C -0.232 176.072 176.300 0.006 0.000 1.119 83 D CA 0.215 54.217 54.000 0.003 0.000 0.980 83 D CB 0.526 41.327 40.800 0.002 0.000 1.361 83 D HN 0.221 nan 8.370 nan 0.000 0.466 84 D N 1.405 121.810 120.400 0.008 0.000 2.600 84 D HA 0.236 4.878 4.640 0.004 0.000 0.226 84 D C -0.258 176.051 176.300 0.016 0.000 1.119 84 D CA 0.131 54.139 54.000 0.013 0.000 1.051 84 D CB -0.327 40.483 40.800 0.016 0.000 1.106 84 D HN 0.159 nan 8.370 nan 0.000 0.491 85 I N 2.304 122.883 120.570 0.015 0.000 2.365 85 I HA 0.235 4.407 4.170 0.004 0.000 0.291 85 I C -1.769 174.362 176.117 0.024 0.000 1.004 85 I CA -1.993 59.317 61.300 0.017 0.000 1.311 85 I CB 1.236 39.243 38.000 0.011 0.000 1.401 85 I HN 0.021 nan 8.210 nan 0.000 0.491 86 P HA 0.122 nan 4.420 nan 0.000 0.269 86 P C -0.742 176.578 177.300 0.035 0.000 1.209 86 P CA -0.275 62.849 63.100 0.039 0.000 0.776 86 P CB 0.566 32.296 31.700 0.050 0.000 0.876 87 A N 2.396 125.238 122.820 0.037 0.000 2.322 87 A HA 0.386 4.708 4.320 0.004 0.000 0.269 87 A C -0.262 177.346 177.584 0.041 0.000 1.094 87 A CA -0.383 51.675 52.037 0.036 0.000 0.807 87 A CB -0.134 18.887 19.000 0.035 0.000 1.047 87 A HN 0.594 nan 8.150 nan 0.000 0.487 88 L N 1.430 122.678 121.223 0.043 0.000 2.397 88 L HA 0.617 4.959 4.340 0.004 0.000 0.271 88 L C 0.535 177.440 176.870 0.057 0.000 1.148 88 L CA 0.861 55.731 54.840 0.050 0.000 0.825 88 L CB 0.877 42.966 42.059 0.050 0.000 1.117 88 L HN 0.757 nan 8.230 nan 0.000 0.456 89 G N 4.962 113.797 108.800 0.059 0.000 2.569 89 G HA2 0.717 4.679 3.960 0.004 0.000 0.300 89 G HA3 0.717 4.679 3.960 0.004 0.000 0.300 89 G C -1.503 173.438 174.900 0.069 0.000 1.269 89 G CA -0.594 44.542 45.100 0.060 0.000 0.959 89 G HN 0.623 nan 8.290 nan 0.000 0.478 90 I N 0.502 121.114 120.570 0.070 0.000 2.512 90 I HA 0.314 4.487 4.170 0.004 0.000 0.287 90 I C -0.805 175.348 176.117 0.060 0.000 1.069 90 I CA -0.452 60.897 61.300 0.082 0.000 1.056 90 I CB 2.343 40.417 38.000 0.123 0.000 1.229 90 I HN 0.087 nan 8.210 nan 0.000 0.429 91 L N 7.952 129.208 121.223 0.054 0.000 2.280 91 L HA 0.436 4.778 4.340 0.004 0.000 0.287 91 L C -2.036 174.861 176.870 0.045 0.000 1.023 91 L CA -1.592 53.273 54.840 0.041 0.000 0.819 91 L CB 1.742 43.821 42.059 0.033 0.000 1.212 91 L HN 0.316 nan 8.230 nan 0.000 0.420 92 P HA 0.066 nan 4.420 nan 0.000 0.235 92 P C 0.003 177.323 177.300 0.033 0.000 1.765 92 P CA 0.116 63.240 63.100 0.040 0.000 1.034 92 P CB -0.114 31.602 31.700 0.028 0.000 1.984 93 L N 0.540 121.784 121.223 0.035 0.000 3.062 93 L HA 0.391 4.734 4.340 0.004 0.000 0.255 93 L C 1.359 178.245 176.870 0.027 0.000 1.274 93 L CA -0.389 54.468 54.840 0.028 0.000 1.047 93 L CB 0.436 42.511 42.059 0.027 0.000 1.402 93 L HN 0.167 nan 8.230 nan 0.000 0.550 94 G N -0.525 108.292 108.800 0.028 0.000 2.702 94 G HA2 0.415 4.377 3.960 0.004 0.000 0.254 94 G HA3 0.415 4.377 3.960 0.004 0.000 0.254 94 G C 0.560 175.470 174.900 0.017 0.000 1.380 94 G CA 0.179 45.293 45.100 0.022 0.000 1.042 94 G HN 0.071 nan 8.290 nan 0.000 0.557 95 T N 0.815 115.375 114.554 0.010 0.000 2.634 95 T HA 0.099 4.451 4.350 0.004 0.000 0.243 95 T C 2.714 177.420 174.700 0.011 0.000 1.121 95 T CA 1.627 63.731 62.100 0.007 0.000 1.315 95 T CB -0.897 67.969 68.868 -0.002 0.000 0.944 95 T HN 0.615 nan 8.240 nan 0.000 0.402 96 A N 1.818 124.643 122.820 0.008 0.000 1.940 96 A HA -0.135 4.188 4.320 0.004 0.000 0.219 96 A C 1.149 178.748 177.584 0.025 0.000 1.176 96 A CA 1.421 53.465 52.037 0.012 0.000 0.631 96 A CB -1.026 17.975 19.000 0.001 0.000 0.814 96 A HN 0.670 nan 8.150 nan 0.000 0.446 97 N N 0.245 118.966 118.700 0.035 0.000 2.708 97 N HA -0.191 4.551 4.740 0.004 0.000 0.251 97 N C 0.033 175.581 175.510 0.063 0.000 1.017 97 N CA 1.090 54.172 53.050 0.054 0.000 0.742 97 N CB -1.182 37.330 38.487 0.041 0.000 0.943 97 N HN 0.592 nan 8.380 nan 0.000 0.539 98 D N -0.255 120.187 120.400 0.070 0.000 2.103 98 D HA -0.169 4.473 4.640 0.004 0.000 0.190 98 D C 1.638 178.001 176.300 0.105 0.000 0.997 98 D CA 1.058 55.102 54.000 0.073 0.000 0.833 98 D CB -0.281 40.558 40.800 0.065 0.000 0.961 98 D HN 0.389 nan 8.370 nan 0.000 0.447 99 F N 1.633 121.591 119.950 0.014 0.000 2.069 99 F HA -0.225 4.304 4.527 0.003 0.000 0.298 99 F C 2.324 178.135 175.800 0.019 0.000 1.113 99 F CA 1.788 59.801 58.000 0.022 0.000 1.214 99 F CB -0.636 38.382 39.000 0.029 0.000 0.978 99 F HN -0.055 nan 8.300 nan 0.000 0.474 100 A N -0.554 122.310 122.820 0.073 0.000 1.892 100 A HA -0.254 4.068 4.320 0.004 0.000 0.218 100 A C 2.220 179.746 177.584 -0.097 0.000 1.188 100 A CA 2.663 54.684 52.037 -0.027 0.000 0.631 100 A CB -1.532 17.500 19.000 0.055 0.000 0.822 100 A HN 0.473 nan 8.150 nan 0.000 0.447 101 T N 0.534 115.055 114.554 -0.055 0.000 2.622 101 T HA -0.206 4.146 4.350 0.004 0.000 0.266 101 T C 2.380 177.023 174.700 -0.096 0.000 1.047 101 T CA 2.555 64.622 62.100 -0.054 0.000 1.159 101 T CB -0.641 68.213 68.868 -0.024 0.000 0.863 101 T HN 0.863 nan 8.240 nan 0.000 0.422 102 S N 1.949 117.572 115.700 -0.127 0.000 2.387 102 S HA -0.133 4.339 4.470 0.004 0.000 0.230 102 S C 2.142 176.610 174.600 -0.220 0.000 1.035 102 S CA 1.549 59.657 58.200 -0.153 0.000 1.014 102 S CB -1.015 62.100 63.200 -0.142 0.000 0.836 102 S HN 0.528 nan 8.310 nan 0.000 0.466 103 V N -1.698 118.006 119.914 -0.351 0.000 3.623 103 V HA 0.599 4.721 4.120 0.004 0.000 0.271 103 V C 1.492 177.488 176.094 -0.163 0.000 1.248 103 V CA 0.198 62.311 62.300 -0.311 0.000 1.156 103 V CB -1.206 30.323 31.823 -0.490 0.000 0.870 103 V HN 0.955 nan 8.190 nan 0.000 0.453 104 G N 0.914 109.641 108.800 -0.123 0.000 2.160 104 G HA2 -0.217 3.745 3.960 0.004 0.000 0.251 104 G HA3 -0.217 3.745 3.960 0.004 0.000 0.251 104 G C -0.088 174.781 174.900 -0.052 0.000 1.008 104 G CA 0.143 45.201 45.100 -0.071 0.000 0.724 104 G HN 0.496 nan 8.290 nan 0.000 0.514 105 I N 1.229 121.765 120.570 -0.057 0.000 2.821 105 I HA 0.087 4.260 4.170 0.004 0.000 0.294 105 I C -1.294 174.813 176.117 -0.016 0.000 1.210 105 I CA -2.104 59.181 61.300 -0.025 0.000 1.430 105 I CB -0.384 37.611 38.000 -0.009 0.000 1.356 105 I HN -0.036 nan 8.210 nan 0.000 0.563 106 P HA 0.034 nan 4.420 nan 0.000 0.264 106 P C 0.429 177.727 177.300 -0.002 0.000 1.183 106 P CA 0.123 63.219 63.100 -0.006 0.000 0.763 106 P CB 0.561 32.259 31.700 -0.003 0.000 0.807 107 E N 2.020 122.219 120.200 -0.003 0.000 2.152 107 E HA 0.007 4.360 4.350 0.004 0.000 0.192 107 E C 0.769 177.370 176.600 0.002 0.000 0.983 107 E CA 0.493 56.893 56.400 0.001 0.000 0.818 107 E CB -0.227 29.473 29.700 -0.000 0.000 0.758 107 E HN 0.520 nan 8.360 nan 0.000 0.467 108 A N 0.897 123.717 122.820 0.001 0.000 2.520 108 A HA 0.108 4.430 4.320 0.004 0.000 0.245 108 A C 0.726 178.312 177.584 0.002 0.000 1.072 108 A CA 0.020 52.058 52.037 0.001 0.000 0.761 108 A CB 0.066 19.066 19.000 -0.000 0.000 1.004 108 A HN 0.236 nan 8.150 nan 0.000 0.499 109 L N 1.648 122.873 121.223 0.003 0.000 2.270 109 L HA 0.016 4.358 4.340 0.004 0.000 0.210 109 L C 1.943 178.815 176.870 0.003 0.000 1.104 109 L CA 1.235 56.078 54.840 0.004 0.000 0.804 109 L CB -0.479 41.583 42.059 0.005 0.000 0.937 109 L HN 0.859 nan 8.230 nan 0.000 0.450 110 D N -0.420 119.980 120.400 0.001 0.000 2.194 110 D HA -0.158 4.485 4.640 0.004 0.000 0.204 110 D C 1.965 178.265 176.300 0.000 0.000 0.964 110 D CA 0.897 54.897 54.000 -0.001 0.000 0.846 110 D CB -0.031 40.767 40.800 -0.002 0.000 0.962 110 D HN -0.064 nan 8.370 nan 0.000 0.490 111 K N 0.760 121.161 120.400 0.001 0.000 2.057 111 K HA 0.109 4.431 4.320 0.004 0.000 0.206 111 K C 2.296 178.898 176.600 0.003 0.000 1.050 111 K CA 1.224 57.511 56.287 0.001 0.000 0.935 111 K CB -0.890 31.610 32.500 -0.000 0.000 0.715 111 K HN 0.278 nan 8.250 nan 0.000 0.439 112 A N 1.693 124.516 122.820 0.005 0.000 1.892 112 A HA -0.188 4.134 4.320 0.004 0.000 0.218 112 A C 2.335 179.926 177.584 0.011 0.000 1.188 112 A CA 1.517 53.560 52.037 0.009 0.000 0.631 112 A CB -0.748 18.259 19.000 0.011 0.000 0.822 112 A HN 0.236 nan 8.150 nan 0.000 0.447 113 L N -1.467 119.761 121.223 0.009 0.000 2.027 113 L HA -0.172 4.171 4.340 0.004 0.000 0.206 113 L C 2.621 179.496 176.870 0.007 0.000 1.074 113 L CA 1.989 56.834 54.840 0.008 0.000 0.745 113 L CB -0.305 41.756 42.059 0.003 0.000 0.898 113 L HN 0.379 nan 8.230 nan 0.000 0.433 114 K N 0.117 120.519 120.400 0.004 0.000 2.020 114 K HA -0.271 4.051 4.320 0.004 0.000 0.212 114 K C 1.916 178.520 176.600 0.007 0.000 1.050 114 K CA 1.715 58.004 56.287 0.003 0.000 0.929 114 K CB -0.705 31.796 32.500 0.001 0.000 0.714 114 K HN 0.080 nan 8.250 nan 0.000 0.443 115 L N 0.493 121.721 121.223 0.008 0.000 1.990 115 L HA -0.159 4.183 4.340 0.004 0.000 0.213 115 L C 2.101 178.981 176.870 0.017 0.000 1.072 115 L CA 2.490 57.337 54.840 0.011 0.000 0.755 115 L CB -1.241 40.824 42.059 0.011 0.000 0.889 115 L HN 0.284 nan 8.230 nan 0.000 0.432 116 A N -1.160 121.672 122.820 0.020 0.000 2.019 116 A HA -0.116 4.206 4.320 0.004 0.000 0.219 116 A C 2.258 179.857 177.584 0.025 0.000 1.164 116 A CA 1.948 54.001 52.037 0.027 0.000 0.644 116 A CB -0.654 18.363 19.000 0.030 0.000 0.805 116 A HN 0.562 nan 8.150 nan 0.000 0.449 117 I N -2.314 118.267 120.570 0.018 0.000 2.927 117 I HA 0.059 4.231 4.170 0.004 0.000 0.268 117 I C 2.084 178.211 176.117 0.015 0.000 1.153 117 I CA 1.036 62.346 61.300 0.016 0.000 1.459 117 I CB 0.204 38.209 38.000 0.007 0.000 1.149 117 I HN 0.302 nan 8.210 nan 0.000 0.443 118 A N 0.297 123.125 122.820 0.013 0.000 2.600 118 A HA 0.452 4.774 4.320 0.004 0.000 0.252 118 A C 1.016 178.607 177.584 0.012 0.000 1.200 118 A CA 0.038 52.081 52.037 0.011 0.000 0.981 118 A CB -0.300 18.704 19.000 0.007 0.000 1.207 118 A HN 0.264 nan 8.150 nan 0.000 0.577 119 G N 0.021 108.829 108.800 0.013 0.000 2.554 119 G HA2 0.366 4.328 3.960 0.004 0.000 0.238 119 G HA3 0.366 4.328 3.960 0.004 0.000 0.238 119 G C -0.721 174.188 174.900 0.015 0.000 1.259 119 G CA -0.049 45.059 45.100 0.013 0.000 0.843 119 G HN 0.198 nan 8.290 nan 0.000 0.582 120 D N 0.094 120.501 120.400 0.013 0.000 2.458 120 D HA 0.408 5.050 4.640 0.004 0.000 0.243 120 D C 0.638 176.949 176.300 0.018 0.000 1.146 120 D CA 0.633 54.642 54.000 0.014 0.000 0.877 120 D CB 1.001 41.808 40.800 0.012 0.000 1.176 120 D HN 0.546 nan 8.370 nan 0.000 0.461 121 A N 3.280 126.112 122.820 0.020 0.000 2.331 121 A HA 0.537 4.859 4.320 0.004 0.000 0.283 121 A C -0.263 177.334 177.584 0.022 0.000 1.142 121 A CA -0.458 51.594 52.037 0.024 0.000 0.812 121 A CB 0.291 19.306 19.000 0.025 0.000 1.074 121 A HN 0.639 nan 8.150 nan 0.000 0.497 122 I N 1.635 122.221 120.570 0.026 0.000 2.582 122 I HA 0.645 4.818 4.170 0.004 0.000 0.292 122 I C 0.309 176.443 176.117 0.028 0.000 1.066 122 I CA -0.536 60.779 61.300 0.025 0.000 1.053 122 I CB 1.840 39.853 38.000 0.023 0.000 1.241 122 I HN 0.765 nan 8.210 nan 0.000 0.421 123 A N 8.122 130.956 122.820 0.023 0.000 2.488 123 A HA 0.554 4.876 4.320 0.004 0.000 0.249 123 A C -0.246 177.354 177.584 0.026 0.000 1.083 123 A CA -0.032 52.018 52.037 0.021 0.000 0.768 123 A CB -0.247 18.761 19.000 0.014 0.000 1.017 123 A HN 0.757 nan 8.150 nan 0.000 0.496 124 I N -1.004 119.584 120.570 0.030 0.000 3.002 124 I HA 0.623 4.795 4.170 0.004 0.000 0.310 124 I C -1.054 175.073 176.117 0.016 0.000 1.087 124 I CA -1.217 60.106 61.300 0.038 0.000 1.017 124 I CB 1.973 40.020 38.000 0.078 0.000 1.226 124 I HN 0.363 nan 8.210 nan 0.000 0.443 125 D N 3.447 123.855 120.400 0.013 0.000 2.329 125 D HA 0.483 5.126 4.640 0.004 0.000 0.246 125 D C -0.345 175.921 176.300 -0.058 0.000 1.111 125 D CA 0.060 54.047 54.000 -0.023 0.000 0.941 125 D CB 1.538 42.324 40.800 -0.024 0.000 1.169 125 D HN 0.457 nan 8.370 nan 0.000 0.441 126 M N 0.213 119.747 119.600 -0.109 0.000 2.727 126 M HA 0.611 5.094 4.480 0.004 0.000 0.300 126 M C -0.817 175.310 176.300 -0.289 0.000 1.246 126 M CA -0.944 54.241 55.300 -0.193 0.000 0.835 126 M CB 2.317 34.818 32.600 -0.165 0.000 1.755 126 M HN 0.408 nan 8.290 nan 0.000 0.473 127 A N 1.506 123.999 122.820 -0.545 0.000 2.355 127 A HA 0.731 5.053 4.320 0.004 0.000 0.324 127 A C -1.223 175.993 177.584 -0.613 0.000 1.117 127 A CA -0.501 51.103 52.037 -0.720 0.000 0.785 127 A CB 1.873 20.014 19.000 -1.432 0.000 1.254 127 A HN 0.784 nan 8.150 nan 0.000 0.453 128 Q N 0.900 120.497 119.800 -0.339 0.000 2.359 128 Q HA 0.641 4.983 4.340 0.004 0.000 0.274 128 Q C -2.072 173.911 176.000 -0.029 0.000 1.074 128 Q CA -0.575 55.140 55.803 -0.147 0.000 0.810 128 Q CB 2.351 31.045 28.738 -0.073 0.000 1.342 128 Q HN 0.556 nan 8.270 nan 0.000 0.427 129 V N 4.411 124.360 119.914 0.059 0.000 2.448 129 V HA 0.325 4.447 4.120 0.004 0.000 0.295 129 V C -0.337 175.844 176.094 0.145 0.000 1.025 129 V CA -0.696 61.681 62.300 0.129 0.000 0.859 129 V CB 1.499 33.425 31.823 0.172 0.000 0.988 129 V HN 1.026 nan 8.190 nan 0.000 0.431 130 N N 2.993 121.803 118.700 0.183 0.000 2.708 130 N HA -0.210 4.532 4.740 0.004 0.000 0.249 130 N C 0.500 176.064 175.510 0.090 0.000 1.097 130 N CA 1.106 54.239 53.050 0.138 0.000 0.710 130 N CB -1.037 37.502 38.487 0.088 0.000 1.032 130 N HN 0.890 nan 8.380 nan 0.000 0.551 131 K N -1.898 118.564 120.400 0.103 0.000 3.020 131 K HA -0.278 4.044 4.320 0.004 0.000 0.266 131 K C 0.921 177.542 176.600 0.035 0.000 1.067 131 K CA 1.852 58.173 56.287 0.057 0.000 0.780 131 K CB -0.928 31.590 32.500 0.028 0.000 1.220 131 K HN 0.666 nan 8.250 nan 0.000 0.483 132 Q N -1.820 118.007 119.800 0.045 0.000 1.845 132 Q HA 0.181 4.523 4.340 0.004 0.000 0.152 132 Q C -0.182 175.840 176.000 0.036 0.000 0.453 132 Q CA -0.214 55.610 55.803 0.036 0.000 0.693 132 Q CB 0.515 29.277 28.738 0.041 0.000 0.936 132 Q HN 0.159 nan 8.270 nan 0.000 0.323 133 T N 2.469 117.058 114.554 0.058 0.000 2.902 133 T HA 0.142 4.494 4.350 0.004 0.000 0.301 133 T C -0.032 174.706 174.700 0.063 0.000 1.012 133 T CA 0.030 62.171 62.100 0.067 0.000 1.151 133 T CB -0.103 68.824 68.868 0.099 0.000 0.946 133 T HN 0.303 nan 8.240 nan 0.000 0.542 134 C N 3.456 122.778 119.300 0.037 0.000 2.531 134 C HA 0.947 5.409 4.460 0.004 0.000 0.369 134 C C -0.270 174.763 174.990 0.071 0.000 1.258 134 C CA -1.181 57.824 59.018 -0.021 0.000 1.876 134 C CB 0.379 28.064 27.740 -0.092 0.000 2.256 134 C HN 0.934 nan 8.230 nan 0.000 0.510 135 F N -1.375 118.535 119.950 -0.068 0.000 2.619 135 F HA 0.655 5.184 4.527 0.003 0.000 0.308 135 F C -0.196 175.530 175.800 -0.123 0.000 1.097 135 F CA -1.010 56.935 58.000 -0.093 0.000 0.953 135 F CB 0.916 39.866 39.000 -0.083 0.000 1.287 135 F HN 0.492 nan 8.300 nan 0.000 0.446 136 I N 0.760 121.320 120.570 -0.016 0.000 3.526 136 I HA 0.093 4.265 4.170 0.004 0.000 0.294 136 I C 0.827 176.858 176.117 -0.144 0.000 1.229 136 I CA 0.555 61.726 61.300 -0.216 0.000 1.408 136 I CB 0.099 37.828 38.000 -0.450 0.000 1.127 136 I HN 0.833 nan 8.210 nan 0.000 0.439 137 N N 0.570 119.299 118.700 0.048 0.000 2.518 137 N HA 0.185 4.927 4.740 0.004 0.000 0.230 137 N C 0.006 175.683 175.510 0.278 0.000 1.022 137 N CA 0.642 53.788 53.050 0.161 0.000 1.172 137 N CB 0.333 38.896 38.487 0.127 0.000 1.498 137 N HN 0.092 nan 8.380 nan 0.000 0.602 138 M N 0.009 119.642 119.600 0.055 0.000 2.433 138 M HA 0.684 5.167 4.480 0.004 0.000 0.290 138 M C -2.131 173.769 176.300 -0.667 0.000 1.173 138 M CA -0.678 54.516 55.300 -0.178 0.000 0.905 138 M CB 2.231 34.790 32.600 -0.068 0.000 1.692 138 M HN 0.198 nan 8.290 nan 0.000 0.462 139 A N 2.325 124.658 122.820 -0.811 0.000 2.287 139 A HA 0.802 5.124 4.320 0.004 0.000 0.317 139 A C -0.660 176.825 177.584 -0.166 0.000 1.220 139 A CA -0.345 51.284 52.037 -0.680 0.000 0.835 139 A CB 0.399 18.840 19.000 -0.933 0.000 1.180 139 A HN 0.857 nan 8.150 nan 0.000 0.500 140 T N 0.190 114.700 114.554 -0.073 0.000 2.786 140 T HA 0.718 5.070 4.350 0.004 0.000 0.283 140 T C 0.045 174.594 174.700 -0.251 0.000 0.992 140 T CA -0.130 61.904 62.100 -0.110 0.000 0.954 140 T CB 1.511 70.278 68.868 -0.169 0.000 0.934 140 T HN 1.150 nan 8.240 nan 0.000 0.440 141 G N 0.779 109.222 108.800 -0.595 0.000 2.495 141 G HA2 0.795 4.758 3.960 0.004 0.000 0.318 141 G HA3 0.795 4.758 3.960 0.004 0.000 0.318 141 G C -0.351 174.062 174.900 -0.811 0.000 1.257 141 G CA -0.654 43.645 45.100 -1.335 0.000 0.962 141 G HN 1.106 nan 8.290 nan 0.000 0.483 142 G N -0.619 107.733 108.800 -0.746 0.000 2.706 142 G HA2 0.630 4.592 3.960 0.004 0.000 0.307 142 G HA3 0.630 4.592 3.960 0.004 0.000 0.307 142 G C -1.849 172.665 174.900 -0.644 0.000 1.307 142 G CA -0.818 43.942 45.100 -0.567 0.000 0.790 142 G HN 0.466 nan 8.290 nan 0.000 0.503 143 F N 0.159 120.036 119.950 -0.121 0.000 2.493 143 F HA 0.766 5.294 4.527 0.003 0.000 0.329 143 F C 0.753 176.509 175.800 -0.073 0.000 1.126 143 F CA 0.498 58.455 58.000 -0.072 0.000 0.937 143 F CB 2.357 41.338 39.000 -0.032 0.000 1.146 143 F HN 1.048 nan 8.300 nan 0.000 0.442 144 G N 0.641 109.498 108.800 0.095 0.000 2.350 144 G HA2 0.297 4.260 3.960 0.004 0.000 0.282 144 G HA3 0.297 4.260 3.960 0.004 0.000 0.282 144 G C -0.812 174.088 174.900 -0.001 0.000 1.314 144 G CA -0.613 44.508 45.100 0.034 0.000 0.915 144 G HN 0.734 nan 8.290 nan 0.000 0.499 145 T N -0.853 113.691 114.554 -0.016 0.000 2.932 145 T HA 0.496 4.848 4.350 0.004 0.000 0.312 145 T C 0.725 175.401 174.700 -0.040 0.000 1.071 145 T CA 0.289 62.377 62.100 -0.021 0.000 1.128 145 T CB 1.368 70.224 68.868 -0.021 0.000 0.984 145 T HN 0.728 nan 8.240 nan 0.000 0.549 146 R N 1.319 121.803 120.500 -0.027 0.000 2.549 146 R HA 0.601 4.944 4.340 0.004 0.000 0.259 146 R C 0.650 176.932 176.300 -0.029 0.000 1.095 146 R CA -0.953 55.126 56.100 -0.035 0.000 1.148 146 R CB 0.807 31.096 30.300 -0.018 0.000 1.181 146 R HN 0.819 nan 8.270 nan 0.000 0.571 163 S N 0.102 115.900 115.700 0.164 0.000 2.407 163 S HA -0.249 4.224 4.470 0.004 0.000 0.235 163 S C 1.554 176.273 174.600 0.199 0.000 1.036 163 S CA 2.450 60.807 58.200 0.261 0.000 1.013 163 S CB -0.410 62.830 63.200 0.066 0.000 0.820 163 S HN 0.695 nan 8.310 nan 0.000 0.476 164 Y N 1.183 121.509 120.300 0.043 0.000 2.639 164 Y HA 0.016 4.568 4.550 0.003 0.000 0.297 164 Y C 1.523 177.414 175.900 -0.015 0.000 1.151 164 Y CA 0.715 58.821 58.100 0.009 0.000 1.335 164 Y CB -0.172 38.283 38.460 -0.009 0.000 0.994 164 Y HN 0.295 nan 8.280 nan 0.000 0.548 165 I N -2.197 118.415 120.570 0.071 0.000 3.445 165 I HA -0.045 4.127 4.170 0.004 0.000 0.288 165 I C 1.542 177.608 176.117 -0.085 0.000 1.198 165 I CA 0.327 61.612 61.300 -0.025 0.000 1.417 165 I CB -0.067 37.913 38.000 -0.033 0.000 1.205 165 I HN -0.066 nan 8.210 nan 0.000 0.448 166 I N 0.736 121.266 120.570 -0.066 0.000 2.315 166 I HA -0.096 4.076 4.170 0.004 0.000 0.233 166 I C 2.508 178.502 176.117 -0.205 0.000 1.067 166 I CA 1.354 62.547 61.300 -0.179 0.000 1.376 166 I CB -0.974 36.846 38.000 -0.299 0.000 1.143 166 I HN 0.047 nan 8.210 nan 0.000 0.421 167 H N 1.071 120.086 119.070 -0.093 0.000 2.353 167 H HA -0.026 4.532 4.556 0.004 0.000 0.300 167 H C 2.296 177.547 175.328 -0.129 0.000 1.090 167 H CA 1.526 57.515 56.048 -0.097 0.000 1.327 167 H CB -0.835 28.880 29.762 -0.080 0.000 1.383 167 H HN 0.397 nan 8.280 nan 0.000 0.508 168 G N 0.650 109.418 108.800 -0.052 0.000 2.556 168 G HA2 -0.206 3.756 3.960 0.004 0.000 0.215 168 G HA3 -0.206 3.756 3.960 0.004 0.000 0.215 168 G C 1.663 176.476 174.900 -0.146 0.000 1.258 168 G CA 0.797 45.803 45.100 -0.156 0.000 0.811 168 G HN 0.322 nan 8.290 nan 0.000 0.557 169 L N -0.028 121.097 121.223 -0.164 0.000 2.046 169 L HA 0.046 4.388 4.340 0.004 0.000 0.208 169 L C 2.432 179.211 176.870 -0.152 0.000 1.077 169 L CA 1.940 56.688 54.840 -0.153 0.000 0.747 169 L CB -0.150 41.813 42.059 -0.160 0.000 0.896 169 L HN 0.156 nan 8.230 nan 0.000 0.432 170 M N -1.312 118.194 119.600 -0.157 0.000 2.491 170 M HA 0.222 4.704 4.480 0.004 0.000 0.259 170 M C 0.275 176.485 176.300 -0.150 0.000 1.163 170 M CA 0.202 55.398 55.300 -0.172 0.000 1.109 170 M CB -0.047 32.437 32.600 -0.193 0.000 1.353 170 M HN 0.139 nan 8.290 nan 0.000 0.500 171 R N 0.629 121.053 120.500 -0.127 0.000 3.531 171 R HA -0.128 4.214 4.340 0.004 0.000 0.280 171 R C -0.395 175.834 176.300 -0.118 0.000 1.130 171 R CA 0.697 56.740 56.100 -0.095 0.000 0.757 171 R CB -2.869 27.385 30.300 -0.076 0.000 1.218 171 R HN 0.444 nan 8.270 nan 0.000 0.454 172 M N -1.813 117.667 119.600 -0.200 0.000 2.788 172 M HA 0.342 4.824 4.480 0.004 0.000 0.291 172 M C 0.712 176.765 176.300 -0.411 0.000 1.213 172 M CA -0.716 54.450 55.300 -0.223 0.000 0.768 172 M CB 1.247 33.736 32.600 -0.186 0.000 1.766 172 M HN -0.192 nan 8.290 nan 0.000 0.460 173 D N -0.690 119.539 120.400 -0.284 0.000 2.504 173 D HA 0.171 4.813 4.640 0.004 0.000 0.276 173 D C -0.359 175.845 176.300 -0.161 0.000 1.073 173 D CA 0.878 54.708 54.000 -0.283 0.000 0.905 173 D CB 0.975 41.730 40.800 -0.074 0.000 1.350 173 D HN 0.438 nan 8.370 nan 0.000 0.496 174 T N 0.248 114.738 114.554 -0.106 0.000 2.859 174 T HA 0.629 4.981 4.350 0.004 0.000 0.281 174 T C -1.112 173.554 174.700 -0.057 0.000 1.005 174 T CA -0.343 61.720 62.100 -0.061 0.000 1.025 174 T CB 1.383 70.234 68.868 -0.030 0.000 0.977 174 T HN -0.095 nan 8.240 nan 0.000 0.458 175 L N 3.832 125.035 121.223 -0.033 0.000 2.595 175 L HA 0.404 4.746 4.340 0.004 0.000 0.259 175 L C -0.642 176.239 176.870 0.017 0.000 1.033 175 L CA -0.295 54.540 54.840 -0.010 0.000 0.901 175 L CB 1.665 43.697 42.059 -0.045 0.000 1.151 175 L HN 0.541 nan 8.230 nan 0.000 0.453 176 Q N 4.674 124.498 119.800 0.040 0.000 2.226 176 Q HA 0.662 5.004 4.340 0.004 0.000 0.256 176 Q C -2.449 173.573 176.000 0.037 0.000 0.962 176 Q CA -1.879 53.935 55.803 0.017 0.000 0.887 176 Q CB 1.868 30.593 28.738 -0.022 0.000 1.282 176 Q HN 0.243 nan 8.270 nan 0.000 0.449 177 P HA 0.131 nan 4.420 nan 0.000 0.271 177 P C -1.176 176.030 177.300 -0.156 0.000 1.226 177 P CA 0.130 63.234 63.100 0.007 0.000 0.765 177 P CB 0.991 32.708 31.700 0.029 0.000 0.835 178 D N 1.494 121.665 120.400 -0.383 0.000 2.559 178 D HA 0.340 4.982 4.640 0.004 0.000 0.250 178 D C -0.652 175.337 176.300 -0.518 0.000 1.135 178 D CA -0.982 52.585 54.000 -0.722 0.000 0.955 178 D CB 2.256 42.220 40.800 -1.393 0.000 1.442 178 D HN 0.088 nan 8.370 nan 0.000 0.471 179 R N 0.006 120.330 120.500 -0.293 0.000 2.490 179 R HA 0.599 4.942 4.340 0.004 0.000 0.280 179 R C -0.560 175.834 176.300 0.157 0.000 1.077 179 R CA -0.044 56.040 56.100 -0.026 0.000 1.065 179 R CB 0.106 30.400 30.300 -0.011 0.000 1.003 179 R HN 0.570 nan 8.270 nan 0.000 0.470 180 C N 0.742 120.204 119.300 0.270 0.000 3.285 180 C HA 0.616 5.078 4.460 0.004 0.000 0.325 180 C C -1.140 174.057 174.990 0.344 0.000 1.304 180 C CA -1.037 58.206 59.018 0.375 0.000 1.319 180 C CB 1.433 29.495 27.740 0.537 0.000 1.640 180 C HN 0.961 nan 8.230 nan 0.000 0.477 181 E N 0.859 121.264 120.200 0.343 0.000 2.234 181 E HA 0.806 5.158 4.350 0.004 0.000 0.266 181 E C -1.453 175.412 176.600 0.441 0.000 0.877 181 E CA -0.599 56.011 56.400 0.351 0.000 0.758 181 E CB 1.445 31.306 29.700 0.269 0.000 1.170 181 E HN 0.720 nan 8.360 nan 0.000 0.415 182 I N 4.312 125.214 120.570 0.552 0.000 2.499 182 I HA 0.477 4.649 4.170 0.004 0.000 0.288 182 I C -0.366 176.162 176.117 0.685 0.000 1.048 182 I CA -0.781 60.862 61.300 0.571 0.000 1.062 182 I CB 1.822 40.144 38.000 0.538 0.000 1.238 182 I HN 0.408 nan 8.210 nan 0.000 0.426 183 R N 3.682 124.525 120.500 0.572 0.000 2.807 183 R HA 0.903 5.245 4.340 0.004 0.000 0.276 183 R C -0.386 176.019 176.300 0.175 0.000 0.979 183 R CA -1.016 55.377 56.100 0.490 0.000 0.928 183 R CB 2.737 33.244 30.300 0.344 0.000 1.191 183 R HN 0.818 nan 8.270 nan 0.000 0.471 184 G N 0.372 109.061 108.800 -0.184 0.000 2.548 184 G HA2 0.213 4.175 3.960 0.004 0.000 0.301 184 G HA3 0.213 4.175 3.960 0.004 0.000 0.301 184 G C -1.470 173.017 174.900 -0.689 0.000 1.349 184 G CA -0.913 43.448 45.100 -1.232 0.000 0.792 184 G HN 0.453 nan 8.290 nan 0.000 0.481 185 E N 1.346 121.072 120.200 -0.790 0.000 2.480 185 E HA 0.124 4.476 4.350 0.004 0.000 0.258 185 E C 0.015 176.599 176.600 -0.027 0.000 0.984 185 E CA 0.239 56.508 56.400 -0.218 0.000 0.930 185 E CB 0.201 29.793 29.700 -0.181 0.000 0.936 185 E HN 0.442 nan 8.360 nan 0.000 0.466 186 N N 1.553 120.296 118.700 0.071 0.000 2.741 186 N HA -0.246 4.496 4.740 0.004 0.000 0.250 186 N C -1.154 174.476 175.510 0.200 0.000 1.115 186 N CA 1.122 54.241 53.050 0.115 0.000 0.724 186 N CB -1.190 37.354 38.487 0.095 0.000 1.090 186 N HN 0.378 nan 8.380 nan 0.000 0.558 187 F N 0.545 120.535 119.950 0.066 0.000 2.588 187 F HA 0.456 4.990 4.527 0.011 0.000 0.318 187 F C -0.735 175.208 175.800 0.238 0.000 1.155 187 F CA -0.739 57.346 58.000 0.142 0.000 0.967 187 F CB 1.407 40.514 39.000 0.178 0.000 1.236 187 F HN 0.085 nan 8.300 nan 0.000 0.455 188 H N 4.951 123.683 119.070 -0.563 0.000 3.128 188 H HA 0.337 4.894 4.556 0.001 0.000 0.336 188 H C -2.327 172.832 175.328 -0.281 0.000 1.026 188 H CA -1.162 54.767 56.048 -0.198 0.000 1.376 188 H CB 1.050 30.788 29.762 -0.041 0.000 1.882 188 H HN 0.814 nan 8.280 nan 0.000 0.479 189 W N 5.444 126.606 121.300 -0.230 0.000 3.138 189 W HA 0.554 5.215 4.660 0.001 0.000 0.331 189 W C -1.806 174.675 176.519 -0.063 0.000 1.166 189 W CA -0.487 56.714 57.345 -0.239 0.000 1.212 189 W CB 1.743 31.107 29.460 -0.160 0.000 1.399 189 W HN 0.671 nan 8.180 nan 0.000 0.514 190 Q N 3.904 123.178 119.800 -0.877 0.000 2.315 190 Q HA 0.679 5.021 4.340 0.004 0.000 0.273 190 Q C -0.415 174.738 176.000 -1.412 0.000 1.053 190 Q CA -0.273 55.076 55.803 -0.757 0.000 0.817 190 Q CB 2.293 30.807 28.738 -0.374 0.000 1.326 190 Q HN 0.901 nan 8.270 nan 0.000 0.423 191 G N 2.028 110.181 108.800 -1.078 0.000 2.344 191 G HA2 0.097 4.059 3.960 0.004 0.000 0.282 191 G HA3 0.097 4.059 3.960 0.004 0.000 0.282 191 G C -1.835 173.038 174.900 -0.046 0.000 1.281 191 G CA -0.807 43.878 45.100 -0.691 0.000 0.877 191 G HN 0.546 nan 8.290 nan 0.000 0.494 192 D N 1.017 121.520 120.400 0.171 0.000 2.256 192 D HA 0.651 5.294 4.640 0.004 0.000 0.250 192 D C 0.374 176.934 176.300 0.434 0.000 1.093 192 D CA 0.784 54.922 54.000 0.229 0.000 0.882 192 D CB 1.647 42.505 40.800 0.096 0.000 1.185 192 D HN 0.826 nan 8.370 nan 0.000 0.437 193 A N 1.636 124.670 122.820 0.358 0.000 2.498 193 A HA 0.515 4.838 4.320 0.004 0.000 0.298 193 A C -0.013 177.737 177.584 0.277 0.000 1.075 193 A CA -0.636 51.580 52.037 0.298 0.000 0.714 193 A CB 1.325 20.489 19.000 0.273 0.000 1.299 193 A HN 0.520 nan 8.150 nan 0.000 0.407 194 L N 1.295 122.632 121.223 0.190 0.000 2.500 194 L HA 0.488 4.831 4.340 0.004 0.000 0.219 194 L C -0.727 176.188 176.870 0.074 0.000 1.057 194 L CA 0.734 55.667 54.840 0.154 0.000 0.854 194 L CB 0.802 42.922 42.059 0.100 0.000 1.078 194 L HN 0.477 nan 8.230 nan 0.000 0.480 195 V N 1.073 121.021 119.914 0.056 0.000 2.711 195 V HA 0.370 4.492 4.120 0.004 0.000 0.304 195 V C -0.748 175.362 176.094 0.027 0.000 1.097 195 V CA -0.574 61.695 62.300 -0.052 0.000 0.906 195 V CB 1.885 33.590 31.823 -0.197 0.000 1.015 195 V HN -0.024 nan 8.190 nan 0.000 0.427 196 I N 3.723 124.227 120.570 -0.110 0.000 2.328 196 I HA 0.619 4.792 4.170 0.004 0.000 0.287 196 I C 0.803 176.906 176.117 -0.022 0.000 1.012 196 I CA -0.157 61.105 61.300 -0.063 0.000 1.195 196 I CB 1.701 39.647 38.000 -0.089 0.000 1.350 196 I HN 0.745 nan 8.210 nan 0.000 0.464 197 G N 7.374 116.193 108.800 0.033 0.000 2.335 197 G HA2 0.695 4.658 3.960 0.004 0.000 0.314 197 G HA3 0.695 4.658 3.960 0.004 0.000 0.314 197 G C -0.650 174.221 174.900 -0.047 0.000 1.129 197 G CA -0.323 44.785 45.100 0.013 0.000 0.912 197 G HN 0.516 nan 8.290 nan 0.000 0.443 198 I N 2.674 123.218 120.570 -0.044 0.000 2.390 198 I HA 0.412 4.585 4.170 0.004 0.000 0.283 198 I C 0.609 176.767 176.117 0.068 0.000 1.016 198 I CA -0.483 60.799 61.300 -0.030 0.000 1.151 198 I CB 2.026 40.013 38.000 -0.022 0.000 1.293 198 I HN 0.508 nan 8.210 nan 0.000 0.458 199 G N 3.146 112.009 108.800 0.105 0.000 2.416 199 G HA2 0.192 4.154 3.960 0.004 0.000 0.324 199 G HA3 0.192 4.154 3.960 0.004 0.000 0.324 199 G C 0.052 175.077 174.900 0.209 0.000 1.194 199 G CA -0.377 44.819 45.100 0.160 0.000 0.922 199 G HN 0.532 nan 8.290 nan 0.000 0.467 200 N N 1.537 120.407 118.700 0.283 0.000 2.258 200 N HA 0.098 4.840 4.740 0.004 0.000 0.183 200 N C 1.571 177.202 175.510 0.202 0.000 1.029 200 N CA 1.198 54.361 53.050 0.189 0.000 0.857 200 N CB -0.031 38.535 38.487 0.131 0.000 1.008 200 N HN 0.604 nan 8.380 nan 0.000 0.433 201 G N -0.700 108.260 108.800 0.267 0.000 2.510 201 G HA2 0.208 4.170 3.960 0.004 0.000 0.280 201 G HA3 0.208 4.170 3.960 0.004 0.000 0.280 201 G C 0.511 175.503 174.900 0.153 0.000 1.386 201 G CA -0.268 44.988 45.100 0.262 0.000 1.047 201 G HN 0.345 nan 8.290 nan 0.000 0.527 202 R N -1.361 119.204 120.500 0.109 0.000 2.225 202 R HA 0.180 4.522 4.340 0.004 0.000 0.194 202 R C 0.470 176.802 176.300 0.054 0.000 0.949 202 R CA 0.462 56.600 56.100 0.064 0.000 1.088 202 R CB 0.106 30.427 30.300 0.034 0.000 1.106 202 R HN 0.656 nan 8.270 nan 0.000 0.566 203 Q N 0.063 119.896 119.800 0.056 0.000 2.421 203 Q HA 0.740 5.082 4.340 0.004 0.000 0.280 203 Q C -1.725 174.298 176.000 0.038 0.000 1.085 203 Q CA -1.032 54.793 55.803 0.036 0.000 0.807 203 Q CB 2.546 31.299 28.738 0.026 0.000 1.405 203 Q HN 0.122 nan 8.270 nan 0.000 0.419 204 A N 0.226 123.049 122.820 0.005 0.000 2.525 204 A HA 0.829 5.152 4.320 0.004 0.000 0.291 204 A C 0.433 177.995 177.584 -0.036 0.000 1.268 204 A CA -0.336 51.694 52.037 -0.012 0.000 0.712 204 A CB 0.721 19.697 19.000 -0.041 0.000 1.320 204 A HN 1.670 nan 8.150 nan 0.000 0.456 205 G N -1.217 107.547 108.800 -0.061 0.000 2.283 205 G HA2 0.268 4.230 3.960 0.004 0.000 0.280 205 G HA3 0.268 4.230 3.960 0.004 0.000 0.280 205 G C 1.648 176.486 174.900 -0.104 0.000 1.029 205 G CA 1.384 46.423 45.100 -0.101 0.000 0.840 205 G HN 2.887 nan 8.290 nan 0.000 0.505 206 G N -1.762 107.008 108.800 -0.050 0.000 2.452 206 G HA2 0.434 4.396 3.960 0.004 0.000 0.275 206 G HA3 0.434 4.396 3.960 0.004 0.000 0.275 206 G C 1.726 176.652 174.900 0.043 0.000 1.131 206 G CA 0.696 45.788 45.100 -0.015 0.000 1.031 206 G HN 2.608 nan 8.290 nan 0.000 0.511 207 G N -1.294 107.526 108.800 0.033 0.000 2.176 207 G HA2 -0.174 3.788 3.960 0.004 0.000 0.253 207 G HA3 -0.174 3.788 3.960 0.004 0.000 0.253 207 G C 0.371 175.297 174.900 0.042 0.000 0.979 207 G CA 0.695 45.821 45.100 0.043 0.000 0.641 207 G HN 1.330 nan 8.290 nan 0.000 0.530 208 Q N 1.159 120.978 119.800 0.031 0.000 2.286 208 Q HA 0.225 4.567 4.340 0.004 0.000 0.265 208 Q C 0.366 176.369 176.000 0.006 0.000 1.080 208 Q CA 0.257 56.069 55.803 0.016 0.000 0.906 208 Q CB 0.673 29.400 28.738 -0.019 0.000 1.227 208 Q HN 0.537 nan 8.270 nan 0.000 0.409 209 Q N 3.596 123.409 119.800 0.021 0.000 2.664 209 Q HA 0.083 4.425 4.340 0.004 0.000 0.223 209 Q C 0.877 176.911 176.000 0.056 0.000 1.298 209 Q CA -0.043 55.780 55.803 0.034 0.000 0.965 209 Q CB 0.119 28.879 28.738 0.037 0.000 1.510 209 Q HN 0.614 nan 8.270 nan 0.000 0.567 210 L N -0.315 120.933 121.223 0.042 0.000 2.141 210 L HA -0.107 4.235 4.340 0.004 0.000 0.209 210 L C 0.675 177.629 176.870 0.139 0.000 1.094 210 L CA 0.897 55.791 54.840 0.090 0.000 0.763 210 L CB 0.279 42.349 42.059 0.017 0.000 0.908 210 L HN 0.462 nan 8.230 nan 0.000 0.437 211 C N -0.666 118.681 119.300 0.077 0.000 3.328 211 C HA 0.270 4.733 4.460 0.004 0.000 0.230 211 C C -1.349 173.666 174.990 0.041 0.000 1.232 211 C CA -0.965 58.086 59.018 0.054 0.000 1.431 211 C CB 0.430 28.197 27.740 0.045 0.000 1.818 211 C HN 0.135 nan 8.230 nan 0.000 0.484 212 P HA -0.078 nan 4.420 nan 0.000 0.222 212 P C 1.052 178.363 177.300 0.019 0.000 1.147 212 P CA 1.452 64.568 63.100 0.026 0.000 0.790 212 P CB 0.160 31.873 31.700 0.022 0.000 0.780 213 N N -0.868 117.843 118.700 0.017 0.000 2.270 213 N HA 0.141 4.884 4.740 0.004 0.000 0.198 213 N C 0.357 175.880 175.510 0.022 0.000 1.117 213 N CA -0.060 52.999 53.050 0.015 0.000 0.845 213 N CB -0.080 38.412 38.487 0.009 0.000 0.980 213 N HN 0.029 nan 8.380 nan 0.000 0.486 214 A N 0.833 123.671 122.820 0.031 0.000 2.498 214 A HA 0.357 4.679 4.320 0.004 0.000 0.239 214 A C -0.007 177.600 177.584 0.038 0.000 1.068 214 A CA 0.327 52.390 52.037 0.044 0.000 0.766 214 A CB 0.120 19.159 19.000 0.066 0.000 1.003 214 A HN 0.260 nan 8.150 nan 0.000 0.497 215 L N 2.540 123.788 121.223 0.042 0.000 2.408 215 L HA 0.407 4.749 4.340 0.004 0.000 0.268 215 L C 0.881 177.783 176.870 0.053 0.000 0.986 215 L CA -0.562 54.300 54.840 0.037 0.000 0.820 215 L CB 2.059 44.133 42.059 0.025 0.000 1.303 215 L HN 0.852 nan 8.230 nan 0.000 0.411 216 I N -0.683 119.925 120.570 0.065 0.000 3.684 216 I HA 0.128 4.301 4.170 0.004 0.000 0.304 216 I C 0.599 176.754 176.117 0.063 0.000 1.278 216 I CA 0.346 61.702 61.300 0.094 0.000 1.272 216 I CB -0.191 37.908 38.000 0.166 0.000 1.029 216 I HN 0.724 nan 8.210 nan 0.000 0.458 217 N N 0.800 119.525 118.700 0.042 0.000 2.536 217 N HA 0.005 4.747 4.740 0.004 0.000 0.286 217 N C -0.135 175.387 175.510 0.019 0.000 1.577 217 N CA -0.173 52.894 53.050 0.029 0.000 0.883 217 N CB -0.337 38.168 38.487 0.029 0.000 1.390 217 N HN 0.445 nan 8.380 nan 0.000 0.491 218 D N -1.495 118.916 120.400 0.018 0.000 2.433 218 D HA 0.218 4.861 4.640 0.004 0.000 0.211 218 D C 1.170 177.474 176.300 0.006 0.000 1.114 218 D CA 0.265 54.272 54.000 0.012 0.000 0.837 218 D CB -0.247 40.561 40.800 0.014 0.000 0.984 218 D HN 0.260 nan 8.370 nan 0.000 0.505 219 G N 0.491 109.293 108.800 0.003 0.000 2.155 219 G HA2 -0.250 3.712 3.960 0.004 0.000 0.257 219 G HA3 -0.250 3.712 3.960 0.004 0.000 0.257 219 G C -0.167 174.724 174.900 -0.016 0.000 0.983 219 G CA 0.538 45.636 45.100 -0.005 0.000 0.676 219 G HN 0.420 nan 8.290 nan 0.000 0.528 220 L N -0.097 121.118 121.223 -0.013 0.000 2.410 220 L HA 0.605 4.947 4.340 0.004 0.000 0.270 220 L C 0.511 177.384 176.870 0.005 0.000 0.983 220 L CA -1.099 53.725 54.840 -0.026 0.000 0.822 220 L CB 1.915 43.963 42.059 -0.018 0.000 1.285 220 L HN -0.007 nan 8.230 nan 0.000 0.409 221 L N 2.950 124.179 121.223 0.010 0.000 2.395 221 L HA 0.312 4.654 4.340 0.004 0.000 0.269 221 L C 0.020 176.999 176.870 0.181 0.000 1.133 221 L CA -0.599 54.311 54.840 0.117 0.000 0.812 221 L CB 0.647 42.831 42.059 0.210 0.000 1.125 221 L HN 0.503 nan 8.230 nan 0.000 0.452 222 Q N 2.651 122.533 119.800 0.137 0.000 2.243 222 Q HA 0.479 4.821 4.340 0.004 0.000 0.252 222 Q C -0.871 175.111 176.000 -0.029 0.000 0.909 222 Q CA -0.639 55.202 55.803 0.065 0.000 0.922 222 Q CB 2.255 31.012 28.738 0.031 0.000 1.215 222 Q HN 0.327 nan 8.270 nan 0.000 0.427 223 L N 2.725 123.817 121.223 -0.219 0.000 2.341 223 L HA 0.513 4.855 4.340 0.004 0.000 0.278 223 L C -1.032 175.614 176.870 -0.373 0.000 1.005 223 L CA -0.139 54.382 54.840 -0.531 0.000 0.818 223 L CB 1.212 42.509 42.059 -1.271 0.000 1.259 223 L HN 0.430 nan 8.230 nan 0.000 0.418 224 R N 6.422 126.749 120.500 -0.288 0.000 2.502 224 R HA 0.551 4.894 4.340 0.004 0.000 0.300 224 R C -1.358 174.766 176.300 -0.294 0.000 0.984 224 R CA -0.570 55.345 56.100 -0.308 0.000 0.882 224 R CB 1.733 31.912 30.300 -0.201 0.000 1.180 224 R HN 0.661 nan 8.270 nan 0.000 0.444 225 I N 3.254 123.557 120.570 -0.446 0.000 2.359 225 I HA 0.378 4.550 4.170 0.004 0.000 0.294 225 I C -0.538 175.290 176.117 -0.482 0.000 0.987 225 I CA -0.653 60.418 61.300 -0.382 0.000 1.225 225 I CB 0.866 38.498 38.000 -0.614 0.000 1.366 225 I HN 0.295 nan 8.210 nan 0.000 0.466 226 F N 3.745 123.583 119.950 -0.187 0.000 2.402 226 F HA 0.382 4.913 4.527 0.006 0.000 0.355 226 F C 0.800 176.557 175.800 -0.072 0.000 1.123 226 F CA -0.535 57.396 58.000 -0.113 0.000 1.021 226 F CB 1.496 40.447 39.000 -0.083 0.000 1.160 226 F HN 0.384 nan 8.300 nan 0.000 0.451 247 N N 0.464 119.149 118.700 -0.025 0.000 3.331 247 N HA 0.352 5.094 4.740 0.004 0.000 0.303 247 N C -0.299 175.132 175.510 -0.132 0.000 1.326 247 N CA 0.150 53.178 53.050 -0.037 0.000 1.207 247 N CB -0.426 38.071 38.487 0.016 0.000 1.477 247 N HN 0.299 nan 8.380 nan 0.000 0.541 248 I N 1.137 121.587 120.570 -0.199 0.000 2.330 248 I HA 0.339 4.511 4.170 0.004 0.000 0.289 248 I C -0.210 175.725 176.117 -0.305 0.000 1.001 248 I CA -0.901 60.164 61.300 -0.392 0.000 1.193 248 I CB 0.890 38.612 38.000 -0.464 0.000 1.345 248 I HN -0.002 nan 8.210 nan 0.000 0.461 249 I N 6.548 126.898 120.570 -0.367 0.000 2.331 249 I HA 0.248 4.421 4.170 0.004 0.000 0.292 249 I C 0.133 176.122 176.117 -0.214 0.000 0.998 249 I CA -0.030 61.116 61.300 -0.256 0.000 1.267 249 I CB 0.887 38.636 38.000 -0.419 0.000 1.386 249 I HN 0.532 nan 8.210 nan 0.000 0.476 250 E N 3.808 123.970 120.200 -0.064 0.000 2.227 250 E HA 0.805 5.157 4.350 0.004 0.000 0.268 250 E C -0.287 176.341 176.600 0.047 0.000 0.907 250 E CA -0.843 55.511 56.400 -0.077 0.000 0.786 250 E CB 2.315 31.978 29.700 -0.062 0.000 1.191 250 E HN 0.758 nan 8.360 nan 0.000 0.411 251 G N 0.233 108.950 108.800 -0.140 0.000 2.684 251 G HA2 0.695 4.657 3.960 0.004 0.000 0.290 251 G HA3 0.695 4.657 3.960 0.004 0.000 0.290 251 G C -1.748 173.165 174.900 0.022 0.000 1.425 251 G CA -0.579 44.485 45.100 -0.060 0.000 0.822 251 G HN 0.529 nan 8.290 nan 0.000 0.482 252 A N -0.345 122.556 122.820 0.135 0.000 2.427 252 A HA 0.917 5.239 4.320 0.004 0.000 0.298 252 A C -0.534 177.023 177.584 -0.044 0.000 1.036 252 A CA -0.230 51.871 52.037 0.107 0.000 0.701 252 A CB 1.849 20.874 19.000 0.041 0.000 1.250 252 A HN 1.810 nan 8.150 nan 0.000 0.412 253 S N 0.152 115.706 115.700 -0.243 0.000 2.552 253 S HA 0.476 4.948 4.470 0.004 0.000 0.272 253 S C 0.969 175.282 174.600 -0.478 0.000 1.150 253 S CA 0.302 58.142 58.200 -0.601 0.000 0.849 253 S CB 1.260 63.608 63.200 -1.421 0.000 1.113 253 S HN 1.858 nan 8.310 nan 0.000 0.458 254 S N 1.901 117.421 115.700 -0.301 0.000 2.474 254 S HA 0.093 4.565 4.470 0.004 0.000 0.235 254 S C 0.600 175.148 174.600 -0.087 0.000 0.997 254 S CA 0.321 58.456 58.200 -0.109 0.000 0.949 254 S CB -0.480 62.747 63.200 0.045 0.000 0.766 254 S HN 0.808 nan 8.310 nan 0.000 0.517 255 W N -1.478 119.569 121.300 -0.422 0.000 3.167 255 W HA 0.734 5.396 4.660 0.003 0.000 0.324 255 W C -2.431 173.664 176.519 -0.707 0.000 1.230 255 W CA -1.996 55.094 57.345 -0.426 0.000 1.184 255 W CB 0.311 29.645 29.460 -0.209 0.000 1.414 255 W HN -0.105 nan 8.180 nan 0.000 0.551 256 F N 1.878 121.826 119.950 -0.004 0.000 2.569 256 F HA 0.333 4.861 4.527 0.001 0.000 0.312 256 F C -0.369 175.562 175.800 0.218 0.000 1.109 256 F CA -0.591 57.384 58.000 -0.041 0.000 0.919 256 F CB 1.899 40.822 39.000 -0.130 0.000 1.211 256 F HN 0.057 nan 8.300 nan 0.000 0.446 257 D N 3.474 124.223 120.400 0.581 0.000 2.278 257 D HA 0.598 5.240 4.640 0.004 0.000 0.245 257 D C -0.722 175.847 176.300 0.447 0.000 1.052 257 D CA -0.054 54.264 54.000 0.529 0.000 0.834 257 D CB 2.241 43.388 40.800 0.578 0.000 1.194 257 D HN 0.230 nan 8.370 nan 0.000 0.481 258 I N 1.656 122.476 120.570 0.418 0.000 2.465 258 I HA 0.283 4.455 4.170 0.004 0.000 0.291 258 I C -0.191 176.172 176.117 0.410 0.000 1.014 258 I CA -0.562 60.992 61.300 0.422 0.000 1.093 258 I CB 2.046 40.319 38.000 0.455 0.000 1.267 258 I HN 0.072 nan 8.210 nan 0.000 0.431 259 Q N 4.517 124.531 119.800 0.358 0.000 2.375 259 Q HA 0.906 5.249 4.340 0.004 0.000 0.271 259 Q C -1.708 174.469 176.000 0.294 0.000 1.074 259 Q CA -0.773 55.203 55.803 0.289 0.000 0.808 259 Q CB 2.507 31.378 28.738 0.223 0.000 1.327 259 Q HN 0.823 nan 8.270 nan 0.000 0.441 260 A N 3.601 126.582 122.820 0.268 0.000 2.520 260 A HA 0.605 4.927 4.320 0.004 0.000 0.298 260 A C -2.470 175.204 177.584 0.150 0.000 1.051 260 A CA -1.248 50.952 52.037 0.272 0.000 0.690 260 A CB 1.372 20.650 19.000 0.464 0.000 1.281 260 A HN 0.702 nan 8.150 nan 0.000 0.402 261 P HA -0.022 nan 4.420 nan 0.000 0.223 261 P C -0.002 177.085 177.300 -0.355 0.000 1.151 261 P CA 1.287 64.275 63.100 -0.186 0.000 0.787 261 P CB 0.041 31.557 31.700 -0.307 0.000 0.788 262 H N -0.769 118.398 119.070 0.161 0.000 2.797 262 H HA 0.277 4.835 4.556 0.004 0.000 0.372 262 H C -0.297 175.219 175.328 0.313 0.000 1.168 262 H CA -0.878 55.281 56.048 0.185 0.000 1.163 262 H CB 1.036 30.875 29.762 0.129 0.000 1.778 262 H HN -0.130 nan 8.280 nan 0.000 0.551 263 D N 1.550 122.173 120.400 0.371 0.000 2.455 263 D HA 0.125 4.767 4.640 0.004 0.000 0.241 263 D C 0.469 176.929 176.300 0.267 0.000 1.138 263 D CA 0.456 54.626 54.000 0.283 0.000 0.877 263 D CB 0.810 41.727 40.800 0.194 0.000 1.187 263 D HN 0.273 nan 8.370 nan 0.000 0.451 264 I N 1.019 121.663 120.570 0.122 0.000 2.525 264 I HA 0.205 4.377 4.170 0.004 0.000 0.301 264 I C 0.437 176.445 176.117 -0.180 0.000 0.992 264 I CA -0.572 60.519 61.300 -0.350 0.000 1.162 264 I CB 1.780 39.422 38.000 -0.597 0.000 1.332 264 I HN 0.026 nan 8.210 nan 0.000 0.458 265 T N 5.254 119.594 114.554 -0.357 0.000 2.772 265 T HA 0.474 4.826 4.350 0.004 0.000 0.288 265 T C -0.553 173.891 174.700 -0.427 0.000 0.994 265 T CA -0.251 61.715 62.100 -0.224 0.000 0.951 265 T CB 0.310 69.092 68.868 -0.143 0.000 0.933 265 T HN 0.135 nan 8.240 nan 0.000 0.447 266 F N 2.976 122.751 119.950 -0.292 0.000 2.399 266 F HA 0.377 4.905 4.527 0.003 0.000 0.334 266 F C 1.048 176.705 175.800 -0.237 0.000 1.097 266 F CA -0.712 57.076 58.000 -0.354 0.000 1.076 266 F CB 1.089 39.767 39.000 -0.536 0.000 1.162 266 F HN 0.400 nan 8.300 nan 0.000 0.495 267 N N 5.029 123.707 118.700 -0.036 0.000 2.444 267 N HA 0.359 5.101 4.740 0.004 0.000 0.262 267 N C -1.608 173.825 175.510 -0.128 0.000 0.974 267 N CA -0.360 52.643 53.050 -0.077 0.000 0.933 267 N CB 0.867 39.286 38.487 -0.112 0.000 1.137 267 N HN 0.593 nan 8.380 nan 0.000 0.498 268 L N 3.580 124.728 121.223 -0.125 0.000 2.313 268 L HA 0.275 4.617 4.340 0.004 0.000 0.273 268 L C -0.185 176.619 176.870 -0.109 0.000 1.028 268 L CA -0.695 54.018 54.840 -0.211 0.000 0.871 268 L CB 0.781 42.793 42.059 -0.080 0.000 1.242 268 L HN 0.489 nan 8.230 nan 0.000 0.434 269 D N 3.382 123.696 120.400 -0.143 0.000 2.702 269 D HA -0.218 4.425 4.640 0.004 0.000 0.233 269 D C 1.267 177.540 176.300 -0.046 0.000 1.164 269 D CA 1.621 55.584 54.000 -0.061 0.000 0.638 269 D CB -0.687 40.108 40.800 -0.008 0.000 1.041 269 D HN 1.077 nan 8.370 nan 0.000 0.422 270 G N -0.785 107.978 108.800 -0.062 0.000 2.175 270 G HA2 -0.326 3.637 3.960 0.004 0.000 0.244 270 G HA3 -0.326 3.637 3.960 0.004 0.000 0.244 270 G C 0.087 174.965 174.900 -0.038 0.000 0.982 270 G CA 0.316 45.386 45.100 -0.049 0.000 0.641 270 G HN 0.466 nan 8.290 nan 0.000 0.527 271 E N 1.820 122.002 120.200 -0.029 0.000 2.113 271 E HA 0.595 4.947 4.350 0.004 0.000 0.273 271 E C -2.206 174.393 176.600 -0.001 0.000 0.924 271 E CA -2.279 54.115 56.400 -0.010 0.000 0.764 271 E CB 2.040 31.745 29.700 0.007 0.000 1.104 271 E HN 0.237 nan 8.360 nan 0.000 0.406 272 P HA 0.375 nan 4.420 nan 0.000 0.284 272 P C -1.244 176.093 177.300 0.062 0.000 1.258 272 P CA -0.747 62.363 63.100 0.017 0.000 0.824 272 P CB 1.229 32.931 31.700 0.002 0.000 1.038 273 L N 1.176 122.463 121.223 0.107 0.000 2.493 273 L HA 0.429 4.771 4.340 0.004 0.000 0.265 273 L C -0.792 176.251 176.870 0.290 0.000 0.954 273 L CA 0.059 55.019 54.840 0.201 0.000 0.844 273 L CB 2.134 44.351 42.059 0.264 0.000 1.302 273 L HN 0.293 nan 8.230 nan 0.000 0.405 274 S N 1.672 117.546 115.700 0.290 0.000 2.513 274 S HA 1.013 5.485 4.470 0.004 0.000 0.299 274 S C -0.244 174.552 174.600 0.326 0.000 1.087 274 S CA -0.096 58.295 58.200 0.318 0.000 1.012 274 S CB 1.872 65.165 63.200 0.155 0.000 1.044 274 S HN 1.033 nan 8.310 nan 0.000 0.485 275 G N 0.784 109.807 108.800 0.372 0.000 2.320 275 G HA2 0.311 4.273 3.960 0.004 0.000 0.296 275 G HA3 0.311 4.273 3.960 0.004 0.000 0.296 275 G C -0.979 173.998 174.900 0.128 0.000 1.306 275 G CA -0.601 44.538 45.100 0.065 0.000 0.836 275 G HN 0.518 nan 8.290 nan 0.000 0.517 276 Q N -0.542 119.252 119.800 -0.008 0.000 2.319 276 Q HA 0.236 4.578 4.340 0.004 0.000 0.209 276 Q C -0.128 175.903 176.000 0.052 0.000 0.884 276 Q CA 0.202 56.059 55.803 0.091 0.000 0.938 276 Q CB 0.523 29.304 28.738 0.072 0.000 1.098 276 Q HN 0.372 nan 8.270 nan 0.000 0.517 277 N N -0.011 118.575 118.700 -0.189 0.000 2.310 277 N HA 0.397 5.140 4.740 0.004 0.000 0.292 277 N C -1.605 173.660 175.510 -0.408 0.000 1.049 277 N CA -0.226 52.758 53.050 -0.110 0.000 0.849 277 N CB 1.665 40.118 38.487 -0.057 0.000 1.532 277 N HN -0.083 nan 8.380 nan 0.000 0.479 278 F N 0.464 120.517 119.950 0.172 0.000 2.557 278 F HA 0.210 4.739 4.527 0.003 0.000 0.316 278 F C 0.007 175.915 175.800 0.180 0.000 1.141 278 F CA -0.775 57.305 58.000 0.134 0.000 0.922 278 F CB 1.647 40.688 39.000 0.068 0.000 1.194 278 F HN 0.462 nan 8.300 nan 0.000 0.443 279 H N 4.187 123.398 119.070 0.235 0.000 2.511 279 H HA 0.698 5.256 4.556 0.003 0.000 0.328 279 H C -1.256 174.185 175.328 0.188 0.000 1.044 279 H CA -0.450 55.724 56.048 0.209 0.000 1.212 279 H CB 0.843 30.677 29.762 0.120 0.000 1.428 279 H HN 0.531 nan 8.280 nan 0.000 0.483 280 I N 4.557 124.992 120.570 -0.227 0.000 2.433 280 I HA 0.346 4.518 4.170 0.004 0.000 0.292 280 I C -0.399 175.572 176.117 -0.243 0.000 1.001 280 I CA -0.638 60.584 61.300 -0.130 0.000 1.119 280 I CB 1.890 39.904 38.000 0.024 0.000 1.289 280 I HN 0.617 nan 8.210 nan 0.000 0.438 281 E N 5.041 125.137 120.200 -0.175 0.000 2.331 281 E HA 0.456 4.808 4.350 0.004 0.000 0.275 281 E C -1.477 175.065 176.600 -0.097 0.000 0.895 281 E CA -0.928 55.407 56.400 -0.108 0.000 0.753 281 E CB 3.136 32.829 29.700 -0.011 0.000 1.216 281 E HN 0.453 nan 8.360 nan 0.000 0.434 282 I N 3.489 124.018 120.570 -0.069 0.000 2.588 282 I HA 0.051 4.223 4.170 0.004 0.000 0.283 282 I C -0.353 175.729 176.117 -0.058 0.000 1.119 282 I CA 0.224 61.474 61.300 -0.083 0.000 1.419 282 I CB 0.463 38.429 38.000 -0.057 0.000 1.394 282 I HN 0.420 nan 8.210 nan 0.000 0.562 283 L N 9.938 131.112 121.223 -0.081 0.000 2.314 283 L HA 0.378 4.720 4.340 0.004 0.000 0.275 283 L C -2.139 174.704 176.870 -0.045 0.000 1.068 283 L CA -1.870 52.936 54.840 -0.057 0.000 0.894 283 L CB 0.172 42.187 42.059 -0.073 0.000 1.275 283 L HN 0.373 nan 8.230 nan 0.000 0.432 284 P HA 0.057 nan 4.420 nan 0.000 0.271 284 P C 0.466 177.758 177.300 -0.013 0.000 1.216 284 P CA 0.095 63.185 63.100 -0.017 0.000 0.771 284 P CB 1.414 33.109 31.700 -0.008 0.000 0.864 285 A N 2.657 125.472 122.820 -0.008 0.000 2.771 285 A HA -0.214 4.108 4.320 0.004 0.000 0.294 285 A C 1.683 179.264 177.584 -0.006 0.000 1.500 285 A CA 1.051 53.087 52.037 -0.002 0.000 0.829 285 A CB -2.208 16.793 19.000 0.001 0.000 0.998 285 A HN 0.667 nan 8.150 nan 0.000 0.526 286 A N -1.853 120.958 122.820 -0.015 0.000 2.070 286 A HA 0.389 4.711 4.320 0.004 0.000 0.220 286 A C 0.876 178.452 177.584 -0.013 0.000 1.159 286 A CA 1.810 53.835 52.037 -0.020 0.000 0.656 286 A CB -0.002 18.976 19.000 -0.037 0.000 0.800 286 A HN 1.793 nan 8.150 nan 0.000 0.453 287 L N -1.458 119.762 121.223 -0.006 0.000 2.482 287 L HA 0.513 4.855 4.340 0.004 0.000 0.263 287 L C -0.864 176.015 176.870 0.015 0.000 0.957 287 L CA -0.515 54.326 54.840 0.002 0.000 0.836 287 L CB 2.016 44.072 42.059 -0.005 0.000 1.324 287 L HN 0.184 nan 8.230 nan 0.000 0.406 288 R N 2.855 123.367 120.500 0.020 0.000 2.368 288 R HA 0.659 5.001 4.340 0.004 0.000 0.302 288 R C -1.256 175.066 176.300 0.037 0.000 1.002 288 R CA -0.426 55.690 56.100 0.027 0.000 0.929 288 R CB 1.469 31.783 30.300 0.023 0.000 1.073 288 R HN 0.634 nan 8.270 nan 0.000 0.464 289 C N 3.334 122.662 119.300 0.047 0.000 2.482 289 C HA 0.409 4.871 4.460 0.004 0.000 0.317 289 C C -0.171 174.851 174.990 0.054 0.000 1.197 289 C CA -0.912 58.144 59.018 0.062 0.000 1.432 289 C CB 0.975 28.774 27.740 0.097 0.000 2.062 289 C HN 0.850 nan 8.230 nan 0.000 0.471 290 R N 4.907 125.437 120.500 0.050 0.000 2.345 290 R HA 0.494 4.836 4.340 0.004 0.000 0.331 290 R C -0.901 175.420 176.300 0.036 0.000 1.067 290 R CA 0.362 56.485 56.100 0.038 0.000 0.962 290 R CB 0.126 30.446 30.300 0.034 0.000 0.987 290 R HN 0.624 nan 8.270 nan 0.000 0.451 291 L N 4.611 125.849 121.223 0.025 0.000 2.393 291 L HA 0.494 4.836 4.340 0.004 0.000 0.260 291 L C -2.152 174.720 176.870 0.003 0.000 1.002 291 L CA -2.678 52.169 54.840 0.013 0.000 0.818 291 L CB 2.566 44.633 42.059 0.013 0.000 1.369 291 L HN 0.368 nan 8.230 nan 0.000 0.412 292 P HA 0.062 nan 4.420 nan 0.000 0.266 292 P C -2.266 175.031 177.300 -0.006 0.000 1.193 292 P CA -0.939 62.157 63.100 -0.008 0.000 0.770 292 P CB 0.032 31.723 31.700 -0.016 0.000 0.836 293 P HA -0.185 nan 4.420 nan 0.000 0.216 293 P C 0.627 177.924 177.300 -0.005 0.000 1.153 293 P CA 1.769 64.867 63.100 -0.002 0.000 0.858 293 P CB -0.192 31.508 31.700 -0.001 0.000 0.789 294 D N -1.880 118.515 120.400 -0.008 0.000 2.460 294 D HA -0.009 4.634 4.640 0.004 0.000 0.229 294 D C -0.168 176.122 176.300 -0.017 0.000 1.170 294 D CA -0.809 53.185 54.000 -0.010 0.000 0.827 294 D CB -1.717 39.077 40.800 -0.010 0.000 0.973 294 D HN 0.010 nan 8.370 nan 0.000 0.496 295 C N 2.794 122.081 119.300 -0.021 0.000 2.255 295 C HA -0.012 4.450 4.460 0.004 0.000 0.401 295 C C -0.455 174.515 174.990 -0.034 0.000 1.529 295 C CA -0.953 58.044 59.018 -0.035 0.000 1.418 295 C CB -0.027 27.692 27.740 -0.036 0.000 2.522 295 C HN 0.331 nan 8.230 nan 0.000 0.616 296 P HA -0.129 nan 4.420 nan 0.000 0.223 296 P C 0.996 178.279 177.300 -0.029 0.000 1.144 296 P CA 1.608 64.689 63.100 -0.032 0.000 0.783 296 P CB -0.029 31.649 31.700 -0.037 0.000 0.771 297 L N -1.880 119.319 121.223 -0.041 0.000 2.640 297 L HA 0.202 4.544 4.340 0.004 0.000 0.230 297 L C 1.023 177.891 176.870 -0.004 0.000 1.123 297 L CA -0.157 54.669 54.840 -0.024 0.000 0.900 297 L CB -0.091 41.940 42.059 -0.047 0.000 1.146 297 L HN -0.062 nan 8.230 nan 0.000 0.484 298 L N 1.428 122.647 121.223 -0.007 0.000 2.334 298 L HA 0.312 4.654 4.340 0.004 0.000 0.277 298 L C 0.745 177.618 176.870 0.005 0.000 1.075 298 L CA -0.553 54.290 54.840 0.005 0.000 0.804 298 L CB 1.043 43.105 42.059 0.004 0.000 1.174 298 L HN 0.261 nan 8.230 nan 0.000 0.438 299 R N 1.657 122.163 120.500 0.010 0.000 2.679 299 R HA 0.193 4.535 4.340 0.004 0.000 0.268 299 R C -0.208 176.095 176.300 0.006 0.000 1.044 299 R CA -0.542 55.563 56.100 0.008 0.000 1.105 299 R CB 0.169 30.475 30.300 0.010 0.000 0.989 299 R HN 0.484 nan 8.270 nan 0.000 0.447 300 S N 0.778 116.481 115.700 0.005 0.000 2.589 300 S HA 0.174 4.647 4.470 0.004 0.000 0.265 300 S C 0.278 174.881 174.600 0.005 0.000 1.342 300 S CA 0.205 58.407 58.200 0.003 0.000 1.005 300 S CB 1.008 64.210 63.200 0.003 0.000 0.909 300 S HN 0.823 nan 8.310 nan 0.000 0.555 301 T N 0.000 114.556 114.554 0.004 0.000 3.816 301 T HA 0.000 4.352 4.350 0.004 0.000 0.228 301 T CA 0.000 62.103 62.100 0.005 0.000 1.349 301 T CB 0.000 68.871 68.868 0.005 0.000 0.612 301 T HN 0.000 nan 8.240 nan 0.000 0.658