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 2el9_1_C DATA FIRST_RESID 3 DATA SEQUENCE KNIQAIRGMN DYLPGETAIW QRIEGTLKNV LGSYGYSEIR LPIVEQTPLF DATA SEQUENCE KRAIGEVTDV VEKEMYTFED RNGDSLTLRP EGTAGCVRAG IEHGLLYNQE DATA SEQUENCE QRLWYIGPMF RHERPQKGRY RQFHQLGCEV FGLQGPDIDA ELIMLTARWW DATA SEQUENCE RALGISEHVT LELNSIGSLE ARANYRDAXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXGDYLDEE SREHFAGLCK LLESAGIAYT DATA SEQUENCE VNQRLVRGLD YYNRTVFEWV TNXXXXXGTV CAGGRYDGLV EQLGGRATPA DATA SEQUENCE VGFAMGLERL VLLVQAVNPE FKADPVVDIY LVASGADTQS AAMALAERLR DATA SEQUENCE DELPGVKLMT NHGGGNFKKQ FARADKWGAR VAVVLGESEV ANGTAVVKDL DATA SEQUENCE RSGEQTAVAQ DSVAAHLRTL LG 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 N N 2.574 121.273 118.700 -0.001 0.000 1.763 4 N HA -0.171 4.569 4.740 0.000 0.000 0.337 4 N C -0.294 175.215 175.510 -0.002 0.000 1.240 4 N CA 0.556 53.605 53.050 -0.002 0.000 0.785 4 N CB -0.065 38.420 38.487 -0.002 0.000 1.003 4 N HN 0.013 nan 8.380 nan 0.000 0.508 5 I N 0.322 120.890 120.570 -0.003 0.000 2.713 5 I HA 0.229 4.399 4.170 0.000 0.000 0.300 5 I C 0.917 177.032 176.117 -0.004 0.000 1.009 5 I CA -0.178 61.120 61.300 -0.003 0.000 1.305 5 I CB 0.798 38.795 38.000 -0.005 0.000 1.430 5 I HN 0.545 nan 8.210 nan 0.000 0.546 6 Q N 1.833 121.632 119.800 -0.003 0.000 2.416 6 Q HA 0.767 5.107 4.340 0.000 0.000 0.279 6 Q C -0.830 175.167 176.000 -0.005 0.000 1.101 6 Q CA -1.323 54.477 55.803 -0.005 0.000 0.830 6 Q CB 1.948 30.685 28.738 -0.001 0.000 1.402 6 Q HN 0.747 nan 8.270 nan 0.000 0.445 7 A N 1.259 124.073 122.820 -0.011 0.000 2.462 7 A HA 0.225 4.545 4.320 0.000 0.000 0.243 7 A C 0.056 177.640 177.584 0.000 0.000 1.076 7 A CA -0.195 51.834 52.037 -0.013 0.000 0.773 7 A CB -0.205 18.777 19.000 -0.030 0.000 1.010 7 A HN 0.642 nan 8.150 nan 0.000 0.493 8 I N 2.249 122.822 120.570 0.006 0.000 2.683 8 I HA -0.017 4.154 4.170 0.000 0.000 0.286 8 I C 1.392 177.525 176.117 0.027 0.000 1.175 8 I CA 0.239 61.551 61.300 0.020 0.000 1.429 8 I CB 0.235 38.250 38.000 0.026 0.000 1.371 8 I HN 0.731 nan 8.210 nan 0.000 0.569 9 R N 4.716 125.236 120.500 0.033 0.000 2.583 9 R HA 0.026 4.366 4.340 0.000 0.000 0.274 9 R C 1.057 177.393 176.300 0.060 0.000 0.998 9 R CA 1.203 57.329 56.100 0.044 0.000 1.081 9 R CB 0.147 30.473 30.300 0.044 0.000 0.940 9 R HN 1.005 nan 8.270 nan 0.000 0.413 10 G N 3.467 112.323 108.800 0.094 0.000 2.136 10 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 10 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 10 G C -0.152 174.835 174.900 0.145 0.000 0.989 10 G CA 0.415 45.609 45.100 0.157 0.000 0.682 10 G HN 0.504 nan 8.290 nan 0.000 0.522 11 M N 0.255 119.893 119.600 0.063 0.000 2.165 11 M HA 0.358 4.838 4.480 0.000 0.000 0.283 11 M C -0.534 175.721 176.300 -0.076 0.000 0.978 11 M CA -0.643 54.662 55.300 0.008 0.000 0.948 11 M CB 1.647 34.256 32.600 0.014 0.000 1.599 11 M HN 0.156 nan 8.290 nan 0.000 0.450 12 N N 1.282 119.868 118.700 -0.190 0.000 2.476 12 N HA 0.420 5.160 4.740 0.000 0.000 0.275 12 N C -1.233 173.979 175.510 -0.496 0.000 1.190 12 N CA -0.780 52.027 53.050 -0.405 0.000 0.977 12 N CB 1.219 39.284 38.487 -0.704 0.000 1.200 12 N HN 0.474 nan 8.380 nan 0.000 0.515 13 D N 1.070 121.163 120.400 -0.512 0.000 2.441 13 D HA 0.114 4.754 4.640 0.000 0.000 0.231 13 D C -0.846 175.140 176.300 -0.523 0.000 1.073 13 D CA -0.198 53.571 54.000 -0.385 0.000 0.850 13 D CB 0.652 41.336 40.800 -0.193 0.000 1.062 13 D HN 0.439 nan 8.370 nan 0.000 0.524 14 Y N 1.997 122.169 120.300 -0.213 0.000 2.539 14 Y HA 0.175 4.725 4.550 0.000 0.000 0.352 14 Y C 1.043 176.850 175.900 -0.155 0.000 1.004 14 Y CA -0.413 57.535 58.100 -0.254 0.000 1.278 14 Y CB 0.280 38.436 38.460 -0.507 0.000 1.136 14 Y HN 0.120 nan 8.280 nan 0.000 0.528 15 L N 5.555 126.762 121.223 -0.027 0.000 2.466 15 L HA 0.211 4.551 4.340 0.000 0.000 0.257 15 L C -1.181 175.712 176.870 0.040 0.000 1.189 15 L CA -1.907 52.934 54.840 0.003 0.000 0.813 15 L CB 0.203 42.262 42.059 -0.000 0.000 1.118 15 L HN 0.336 nan 8.230 nan 0.000 0.471 16 P HA -0.255 nan 4.420 nan 0.000 0.212 16 P C 1.466 178.817 177.300 0.085 0.000 1.128 16 P CA 1.929 65.071 63.100 0.071 0.000 0.961 16 P CB -0.064 31.695 31.700 0.098 0.000 0.782 17 G N -0.277 108.576 108.800 0.089 0.000 2.624 17 G HA2 -0.354 3.606 3.960 0.000 0.000 0.221 17 G HA3 -0.354 3.606 3.960 0.000 0.000 0.221 17 G C 1.616 176.587 174.900 0.118 0.000 1.169 17 G CA 1.126 46.282 45.100 0.094 0.000 0.771 17 G HN 0.286 nan 8.290 nan 0.000 0.598 18 E N -0.428 119.853 120.200 0.136 0.000 2.204 18 E HA -0.086 4.264 4.350 0.000 0.000 0.194 18 E C 2.659 179.431 176.600 0.286 0.000 0.989 18 E CA 1.046 57.581 56.400 0.226 0.000 0.824 18 E CB -0.278 29.560 29.700 0.230 0.000 0.756 18 E HN 0.388 nan 8.360 nan 0.000 0.477 19 T N 0.219 114.863 114.554 0.150 0.000 2.788 19 T HA -0.099 4.251 4.350 0.000 0.000 0.268 19 T C 1.780 176.577 174.700 0.162 0.000 1.044 19 T CA 1.278 63.437 62.100 0.099 0.000 1.139 19 T CB -0.033 68.851 68.868 0.027 0.000 0.867 19 T HN 0.255 nan 8.240 nan 0.000 0.454 20 A N 0.847 123.746 122.820 0.132 0.000 1.933 20 A HA -0.024 4.296 4.320 0.000 0.000 0.218 20 A C 2.076 179.729 177.584 0.115 0.000 1.175 20 A CA 1.431 53.528 52.037 0.100 0.000 0.628 20 A CB -0.640 18.400 19.000 0.066 0.000 0.814 20 A HN 0.514 nan 8.150 nan 0.000 0.444 21 I N -2.130 118.538 120.570 0.165 0.000 2.226 21 I HA -0.228 3.942 4.170 0.000 0.000 0.245 21 I C 2.185 178.397 176.117 0.158 0.000 1.100 21 I CA 0.948 62.340 61.300 0.153 0.000 1.374 21 I CB -0.801 37.307 38.000 0.180 0.000 1.057 21 I HN 0.511 nan 8.210 nan 0.000 0.413 22 W N 1.034 122.345 121.300 0.018 0.000 2.355 22 W HA -0.169 4.491 4.660 0.000 0.000 0.309 22 W C 2.800 179.300 176.519 -0.032 0.000 1.206 22 W CA 1.321 58.647 57.345 -0.033 0.000 1.284 22 W CB -0.896 28.495 29.460 -0.115 0.000 1.145 22 W HN 0.157 nan 8.180 nan 0.000 0.502 23 Q N -0.198 119.727 119.800 0.209 0.000 2.061 23 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 23 Q C 2.277 178.319 176.000 0.070 0.000 0.984 23 Q CA 1.911 57.779 55.803 0.109 0.000 0.846 23 Q CB -0.539 28.244 28.738 0.075 0.000 0.902 23 Q HN 0.309 nan 8.270 nan 0.000 0.421 24 R N 0.735 121.270 120.500 0.059 0.000 2.070 24 R HA -0.153 4.187 4.340 0.000 0.000 0.233 24 R C 2.208 178.552 176.300 0.074 0.000 1.137 24 R CA 1.457 57.577 56.100 0.035 0.000 0.945 24 R CB -0.245 30.028 30.300 -0.044 0.000 0.845 24 R HN 0.241 nan 8.270 nan 0.000 0.430 25 I N 0.658 121.290 120.570 0.102 0.000 2.226 25 I HA -0.251 3.919 4.170 0.000 0.000 0.245 25 I C 2.221 178.294 176.117 -0.074 0.000 1.100 25 I CA 1.496 62.811 61.300 0.026 0.000 1.374 25 I CB -0.372 37.568 38.000 -0.100 0.000 1.057 25 I HN 0.338 nan 8.210 nan 0.000 0.413 26 E N 0.815 120.986 120.200 -0.049 0.000 2.097 26 E HA -0.210 4.140 4.350 0.000 0.000 0.196 26 E C 2.269 178.828 176.600 -0.068 0.000 1.000 26 E CA 1.323 57.687 56.400 -0.061 0.000 0.804 26 E CB -0.323 29.398 29.700 0.034 0.000 0.740 26 E HN 0.606 nan 8.360 nan 0.000 0.454 27 G N -0.003 108.786 108.800 -0.018 0.000 2.418 27 G HA2 -0.282 3.679 3.960 0.000 0.000 0.217 27 G HA3 -0.282 3.679 3.960 0.000 0.000 0.217 27 G C 1.618 176.504 174.900 -0.023 0.000 1.158 27 G CA 1.357 46.451 45.100 -0.009 0.000 0.771 27 G HN 0.210 nan 8.290 nan 0.000 0.545 28 T N 1.409 115.952 114.554 -0.018 0.000 2.701 28 T HA -0.031 4.319 4.350 0.000 0.000 0.263 28 T C 2.452 177.131 174.700 -0.036 0.000 1.040 28 T CA 1.012 63.110 62.100 -0.004 0.000 1.147 28 T CB -0.271 68.612 68.868 0.024 0.000 0.865 28 T HN 0.152 nan 8.240 nan 0.000 0.426 29 L N 0.596 121.714 121.223 -0.173 0.000 1.990 29 L HA -0.189 4.151 4.340 0.000 0.000 0.213 29 L C 2.692 179.496 176.870 -0.109 0.000 1.072 29 L CA 1.660 56.319 54.840 -0.302 0.000 0.755 29 L CB -0.567 41.073 42.059 -0.698 0.000 0.889 29 L HN 0.234 nan 8.230 nan 0.000 0.432 30 K N -0.307 119.944 120.400 -0.248 0.000 2.103 30 K HA -0.207 4.113 4.320 0.000 0.000 0.207 30 K C 2.027 178.517 176.600 -0.183 0.000 1.048 30 K CA 1.423 57.482 56.287 -0.380 0.000 0.930 30 K CB -0.317 32.014 32.500 -0.280 0.000 0.716 30 K HN 0.309 nan 8.250 nan 0.000 0.444 31 N N 0.982 119.646 118.700 -0.061 0.000 2.084 31 N HA -0.142 4.598 4.740 0.000 0.000 0.190 31 N C 1.750 177.275 175.510 0.024 0.000 1.030 31 N CA 1.202 54.251 53.050 -0.001 0.000 0.849 31 N CB 0.027 38.523 38.487 0.015 0.000 1.012 31 N HN -0.051 nan 8.380 nan 0.000 0.423 32 V N 2.051 122.005 119.914 0.067 0.000 2.261 32 V HA -0.207 3.913 4.120 0.000 0.000 0.246 32 V C 2.644 178.784 176.094 0.077 0.000 1.047 32 V CA 1.210 63.569 62.300 0.098 0.000 1.015 32 V CB -0.579 31.332 31.823 0.147 0.000 0.642 32 V HN 0.289 nan 8.190 nan 0.000 0.446 33 L N 0.373 121.581 121.223 -0.026 0.000 2.089 33 L HA -0.205 4.135 4.340 0.000 0.000 0.213 33 L C 2.529 179.399 176.870 -0.000 0.000 1.079 33 L CA 1.864 56.595 54.840 -0.182 0.000 0.758 33 L CB -1.031 40.758 42.059 -0.450 0.000 0.891 33 L HN 0.514 nan 8.230 nan 0.000 0.433 34 G N -0.878 107.941 108.800 0.032 0.000 2.408 34 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 34 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 34 G C 1.719 176.686 174.900 0.112 0.000 1.150 34 G CA 0.804 45.978 45.100 0.123 0.000 0.776 34 G HN 0.514 nan 8.290 nan 0.000 0.542 35 S N -0.496 115.244 115.700 0.067 0.000 2.469 35 S HA -0.069 4.401 4.470 0.000 0.000 0.238 35 S C 1.866 176.390 174.600 -0.126 0.000 0.998 35 S CA 0.844 59.023 58.200 -0.035 0.000 0.957 35 S CB -0.489 62.656 63.200 -0.091 0.000 0.764 35 S HN 0.427 nan 8.310 nan 0.000 0.514 36 Y N 1.313 121.586 120.300 -0.045 0.000 2.462 36 Y HA 0.410 4.960 4.550 0.000 0.000 0.261 36 Y C 2.019 178.043 175.900 0.206 0.000 1.146 36 Y CA -0.088 58.009 58.100 -0.004 0.000 1.283 36 Y CB 0.157 38.477 38.460 -0.233 0.000 1.090 36 Y HN 0.424 nan 8.280 nan 0.000 0.526 37 G N -1.257 107.746 108.800 0.339 0.000 2.175 37 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 37 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 37 G C -0.224 174.923 174.900 0.412 0.000 0.982 37 G CA -0.454 44.834 45.100 0.314 0.000 0.641 37 G HN 0.157 nan 8.290 nan 0.000 0.527 38 Y N 1.675 122.107 120.300 0.220 0.000 2.397 38 Y HA 0.571 5.121 4.550 0.000 0.000 0.335 38 Y C 1.069 177.189 175.900 0.365 0.000 1.213 38 Y CA -0.387 57.883 58.100 0.284 0.000 1.391 38 Y CB 1.250 39.916 38.460 0.343 0.000 1.293 38 Y HN 0.122 nan 8.280 nan 0.000 0.557 39 S N 1.568 117.485 115.700 0.362 0.000 2.503 39 S HA 0.251 4.721 4.470 0.000 0.000 0.301 39 S C -0.575 173.944 174.600 -0.134 0.000 1.087 39 S CA -1.115 57.201 58.200 0.193 0.000 1.042 39 S CB 1.560 64.806 63.200 0.077 0.000 1.043 39 S HN 0.592 nan 8.310 nan 0.000 0.489 40 E N 1.912 121.842 120.200 -0.450 0.000 2.331 40 E HA 0.455 4.805 4.350 0.000 0.000 0.272 40 E C -1.147 175.157 176.600 -0.493 0.000 1.036 40 E CA -0.252 55.474 56.400 -1.123 0.000 0.864 40 E CB 0.723 29.613 29.700 -1.350 0.000 1.035 40 E HN 0.585 nan 8.360 nan 0.000 0.408 41 I N 3.145 123.480 120.570 -0.391 0.000 2.689 41 I HA 0.434 4.604 4.170 0.000 0.000 0.299 41 I C -1.135 174.911 176.117 -0.118 0.000 1.059 41 I CA -0.944 60.257 61.300 -0.165 0.000 1.055 41 I CB 1.504 39.477 38.000 -0.045 0.000 1.243 41 I HN 0.533 nan 8.210 nan 0.000 0.425 42 R N 6.935 127.380 120.500 -0.091 0.000 2.534 42 R HA 0.704 5.044 4.340 0.000 0.000 0.301 42 R C -1.529 174.740 176.300 -0.053 0.000 0.961 42 R CA -0.609 55.455 56.100 -0.061 0.000 0.871 42 R CB 2.046 32.312 30.300 -0.057 0.000 1.170 42 R HN 0.511 nan 8.270 nan 0.000 0.446 43 L N 2.698 123.889 121.223 -0.053 0.000 2.323 43 L HA 0.624 4.964 4.340 0.000 0.000 0.265 43 L C -2.088 174.767 176.870 -0.026 0.000 1.012 43 L CA -2.470 52.342 54.840 -0.048 0.000 0.820 43 L CB 1.547 43.558 42.059 -0.079 0.000 1.334 43 L HN 0.328 nan 8.230 nan 0.000 0.427 44 P HA 0.097 nan 4.420 nan 0.000 0.267 44 P C 0.592 177.911 177.300 0.032 0.000 1.200 44 P CA -0.313 62.795 63.100 0.013 0.000 0.772 44 P CB 0.675 32.384 31.700 0.014 0.000 0.855 45 I N 0.674 121.269 120.570 0.042 0.000 2.617 45 I HA -0.029 4.141 4.170 0.000 0.000 0.256 45 I C 1.000 177.151 176.117 0.057 0.000 1.167 45 I CA 1.134 62.473 61.300 0.065 0.000 1.469 45 I CB -0.562 37.473 38.000 0.058 0.000 1.098 45 I HN 0.140 nan 8.210 nan 0.000 0.436 46 V N -1.308 118.637 119.914 0.051 0.000 2.769 46 V HA 0.679 4.799 4.120 0.000 0.000 0.312 46 V C -0.490 175.644 176.094 0.067 0.000 1.061 46 V CA -0.620 61.716 62.300 0.060 0.000 0.931 46 V CB 2.841 34.686 31.823 0.037 0.000 1.010 46 V HN 0.048 nan 8.190 nan 0.000 0.433 47 E N 1.149 121.412 120.200 0.105 0.000 2.446 47 E HA 0.407 4.757 4.350 0.000 0.000 0.276 47 E C -1.339 175.238 176.600 -0.039 0.000 0.969 47 E CA -1.010 55.390 56.400 0.000 0.000 0.800 47 E CB 2.232 31.861 29.700 -0.118 0.000 1.341 47 E HN 0.834 nan 8.360 nan 0.000 0.460 48 Q N 0.403 120.134 119.800 -0.114 0.000 2.315 48 Q HA 0.056 4.397 4.340 0.000 0.000 0.289 48 Q C 0.863 176.811 176.000 -0.086 0.000 1.044 48 Q CA 0.686 56.425 55.803 -0.106 0.000 0.920 48 Q CB 0.529 29.201 28.738 -0.111 0.000 1.214 48 Q HN 0.482 nan 8.270 nan 0.000 0.392 49 T N 4.563 119.100 114.554 -0.028 0.000 2.759 49 T HA -0.120 4.230 4.350 0.000 0.000 0.269 49 T C -1.115 173.600 174.700 0.025 0.000 1.042 49 T CA 1.372 63.511 62.100 0.066 0.000 1.140 49 T CB -0.807 68.083 68.868 0.037 0.000 0.864 49 T HN 0.657 nan 8.240 nan 0.000 0.455 50 P HA -0.114 nan 4.420 nan 0.000 0.216 50 P C 1.758 179.002 177.300 -0.093 0.000 1.150 50 P CA 0.871 63.944 63.100 -0.045 0.000 0.843 50 P CB -0.205 31.461 31.700 -0.056 0.000 0.787 51 L N -0.989 120.105 121.223 -0.214 0.000 2.051 51 L HA -0.173 4.167 4.340 0.000 0.000 0.214 51 L C 2.338 178.981 176.870 -0.378 0.000 1.076 51 L CA 2.041 56.660 54.840 -0.369 0.000 0.758 51 L CB -1.382 40.308 42.059 -0.614 0.000 0.890 51 L HN -0.193 nan 8.230 nan 0.000 0.433 52 F N -0.718 119.232 119.950 0.000 0.000 2.270 52 F HA 0.021 4.548 4.527 0.000 0.000 0.295 52 F C 2.332 178.148 175.800 0.026 0.000 1.087 52 F CA 0.786 58.800 58.000 0.023 0.000 1.365 52 F CB -0.678 38.339 39.000 0.029 0.000 1.056 52 F HN -0.047 nan 8.300 nan 0.000 0.506 53 K N 0.198 120.695 120.400 0.162 0.000 2.009 53 K HA -0.158 4.162 4.320 0.000 0.000 0.210 53 K C 2.248 178.890 176.600 0.069 0.000 1.049 53 K CA 1.279 57.625 56.287 0.098 0.000 0.929 53 K CB -0.154 32.380 32.500 0.058 0.000 0.714 53 K HN 0.097 nan 8.250 nan 0.000 0.440 54 R N 0.316 120.838 120.500 0.036 0.000 2.221 54 R HA -0.171 4.169 4.340 0.000 0.000 0.215 54 R C 2.395 178.728 176.300 0.055 0.000 1.092 54 R CA 1.512 57.626 56.100 0.024 0.000 0.858 54 R CB -0.923 29.369 30.300 -0.013 0.000 0.791 54 R HN 0.243 nan 8.270 nan 0.000 0.442 55 A N 1.396 124.246 122.820 0.050 0.000 1.881 55 A HA -0.227 4.093 4.320 0.000 0.000 0.219 55 A C 2.290 180.014 177.584 0.232 0.000 1.215 55 A CA 2.138 54.239 52.037 0.107 0.000 0.648 55 A CB -0.928 18.091 19.000 0.031 0.000 0.832 55 A HN 0.408 nan 8.150 nan 0.000 0.455 56 I N -1.023 119.686 120.570 0.232 0.000 2.676 56 I HA 0.122 4.292 4.170 0.000 0.000 0.259 56 I C 1.201 177.356 176.117 0.063 0.000 1.194 56 I CA 0.751 62.158 61.300 0.179 0.000 1.473 56 I CB -0.727 37.387 38.000 0.190 0.000 1.096 56 I HN 0.603 nan 8.210 nan 0.000 0.443 57 G N 1.465 110.312 108.800 0.078 0.000 3.055 57 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 57 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 57 G C 0.114 175.039 174.900 0.042 0.000 1.087 57 G CA -0.633 44.494 45.100 0.045 0.000 0.779 57 G HN 0.291 nan 8.290 nan 0.000 0.599 58 E N 0.613 120.835 120.200 0.036 0.000 2.338 58 E HA -0.080 4.270 4.350 0.000 0.000 0.197 58 E C 2.431 179.043 176.600 0.020 0.000 1.007 58 E CA 1.098 57.516 56.400 0.030 0.000 0.849 58 E CB 0.329 30.043 29.700 0.025 0.000 0.774 58 E HN 0.589 nan 8.360 nan 0.000 0.506 59 V N 1.800 121.723 119.914 0.016 0.000 2.951 59 V HA -0.070 4.050 4.120 0.000 0.000 0.255 59 V C 1.009 177.107 176.094 0.006 0.000 1.088 59 V CA 1.186 63.492 62.300 0.009 0.000 1.109 59 V CB -0.215 31.613 31.823 0.008 0.000 0.724 59 V HN 0.244 nan 8.190 nan 0.000 0.471 60 T N -1.578 112.980 114.554 0.006 0.000 2.888 60 T HA 0.036 4.386 4.350 0.000 0.000 0.301 60 T C 0.831 175.534 174.700 0.006 0.000 1.001 60 T CA 0.100 62.200 62.100 0.001 0.000 1.147 60 T CB 0.723 69.587 68.868 -0.006 0.000 0.931 60 T HN 0.426 nan 8.240 nan 0.000 0.541 61 D N 1.916 122.317 120.400 0.002 0.000 2.228 61 D HA -0.112 4.528 4.640 0.000 0.000 0.203 61 D C 2.026 178.329 176.300 0.006 0.000 0.988 61 D CA 0.725 54.725 54.000 0.001 0.000 0.864 61 D CB 0.109 40.908 40.800 -0.002 0.000 0.928 61 D HN 0.427 nan 8.370 nan 0.000 0.469 62 V N 0.752 120.675 119.914 0.015 0.000 2.307 62 V HA -0.178 3.942 4.120 0.000 0.000 0.245 62 V C 2.383 178.490 176.094 0.023 0.000 1.045 62 V CA 1.021 63.337 62.300 0.027 0.000 1.024 62 V CB -0.028 31.818 31.823 0.038 0.000 0.651 62 V HN 0.035 nan 8.190 nan 0.000 0.449 63 V N -0.348 119.583 119.914 0.029 0.000 3.444 63 V HA -0.083 4.037 4.120 0.000 0.000 0.271 63 V C 1.847 177.953 176.094 0.020 0.000 1.188 63 V CA 1.189 63.513 62.300 0.039 0.000 1.168 63 V CB -0.622 31.239 31.823 0.064 0.000 0.810 63 V HN 0.606 nan 8.190 nan 0.000 0.500 64 E N 0.549 120.753 120.200 0.006 0.000 2.184 64 E HA 0.078 4.428 4.350 0.000 0.000 0.194 64 E C 1.504 178.086 176.600 -0.029 0.000 0.978 64 E CA 0.111 56.506 56.400 -0.008 0.000 0.998 64 E CB 0.112 29.806 29.700 -0.009 0.000 1.240 64 E HN 0.483 nan 8.360 nan 0.000 0.492 65 K N 0.776 121.154 120.400 -0.036 0.000 2.417 65 K HA 0.140 4.460 4.320 0.000 0.000 0.196 65 K C 0.910 177.464 176.600 -0.078 0.000 1.023 65 K CA 0.349 56.594 56.287 -0.069 0.000 1.122 65 K CB 0.498 32.960 32.500 -0.063 0.000 0.850 65 K HN 0.068 nan 8.250 nan 0.000 0.521 66 E N 0.251 120.432 120.200 -0.031 0.000 2.508 66 E HA 0.183 4.533 4.350 0.000 0.000 0.217 66 E C 0.103 176.723 176.600 0.034 0.000 0.896 66 E CA -0.153 56.257 56.400 0.016 0.000 1.118 66 E CB 0.502 30.238 29.700 0.058 0.000 1.133 66 E HN 0.177 nan 8.360 nan 0.000 0.526 67 M N 0.631 120.231 119.600 0.000 0.000 2.228 67 M HA 0.196 4.676 4.480 0.000 0.000 0.326 67 M C -0.613 175.683 176.300 -0.007 0.000 1.122 67 M CA 0.095 55.409 55.300 0.024 0.000 1.161 67 M CB 0.411 33.007 32.600 -0.006 0.000 1.437 67 M HN -0.055 nan 8.290 nan 0.000 0.465 68 Y N 0.733 121.063 120.300 0.049 0.000 2.593 68 Y HA 0.288 4.838 4.550 0.000 0.000 0.331 68 Y C -0.109 175.829 175.900 0.062 0.000 0.986 68 Y CA -0.278 57.873 58.100 0.084 0.000 1.262 68 Y CB 0.891 39.391 38.460 0.066 0.000 1.098 68 Y HN 0.519 nan 8.280 nan 0.000 0.506 69 T N 5.110 119.755 114.554 0.152 0.000 2.888 69 T HA 0.705 5.055 4.350 0.000 0.000 0.284 69 T C -0.898 173.901 174.700 0.165 0.000 1.017 69 T CA -0.608 61.533 62.100 0.067 0.000 1.022 69 T CB 1.039 69.917 68.868 0.017 0.000 1.013 69 T HN 0.407 nan 8.240 nan 0.000 0.465 70 F N -0.967 119.010 119.950 0.045 0.000 2.686 70 F HA 0.698 5.225 4.527 0.000 0.000 0.311 70 F C -0.848 174.966 175.800 0.023 0.000 1.128 70 F CA -1.302 56.717 58.000 0.031 0.000 0.946 70 F CB 1.472 40.490 39.000 0.029 0.000 1.336 70 F HN 0.443 nan 8.300 nan 0.000 0.457 71 E N 1.878 122.246 120.200 0.280 0.000 2.115 71 E HA 0.174 4.524 4.350 0.000 0.000 0.282 71 E C -1.237 175.515 176.600 0.253 0.000 0.987 71 E CA -0.601 55.890 56.400 0.151 0.000 0.797 71 E CB 1.069 30.830 29.700 0.100 0.000 1.086 71 E HN 0.733 nan 8.360 nan 0.000 0.397 72 D N 2.275 122.773 120.400 0.163 0.000 2.363 72 D HA -0.009 4.631 4.640 0.000 0.000 0.240 72 D C 1.282 177.648 176.300 0.110 0.000 1.236 72 D CA 0.009 54.123 54.000 0.191 0.000 0.927 72 D CB 0.860 41.727 40.800 0.112 0.000 1.150 72 D HN 0.393 nan 8.370 nan 0.000 0.458 73 R N 1.156 121.708 120.500 0.087 0.000 2.159 73 R HA -0.163 4.177 4.340 0.000 0.000 0.237 73 R C 1.517 177.839 176.300 0.036 0.000 1.131 73 R CA 1.513 57.644 56.100 0.052 0.000 0.982 73 R CB -0.961 29.361 30.300 0.037 0.000 0.868 73 R HN 0.658 nan 8.270 nan 0.000 0.453 74 N N -0.329 118.391 118.700 0.034 0.000 2.467 74 N HA -0.020 4.720 4.740 0.000 0.000 0.184 74 N C 1.063 176.581 175.510 0.014 0.000 1.106 74 N CA 0.513 53.575 53.050 0.019 0.000 0.892 74 N CB 0.460 38.955 38.487 0.013 0.000 0.969 74 N HN 0.236 nan 8.380 nan 0.000 0.454 75 G N 0.175 108.987 108.800 0.021 0.000 2.213 75 G HA2 -0.216 3.744 3.960 0.000 0.000 0.226 75 G HA3 -0.216 3.744 3.960 0.000 0.000 0.226 75 G C -0.703 174.199 174.900 0.003 0.000 0.992 75 G CA 0.009 45.118 45.100 0.014 0.000 0.632 75 G HN 0.423 nan 8.290 nan 0.000 0.511 76 D N 1.049 121.445 120.400 -0.006 0.000 2.345 76 D HA 0.457 5.097 4.640 0.000 0.000 0.247 76 D C 0.404 176.669 176.300 -0.059 0.000 1.108 76 D CA 0.470 54.452 54.000 -0.031 0.000 0.894 76 D CB 1.584 42.360 40.800 -0.040 0.000 1.203 76 D HN 0.140 nan 8.370 nan 0.000 0.430 77 S N 1.642 117.299 115.700 -0.071 0.000 2.481 77 S HA 0.289 4.759 4.470 0.000 0.000 0.276 77 S C -0.538 173.944 174.600 -0.196 0.000 1.247 77 S CA -0.698 57.437 58.200 -0.109 0.000 1.053 77 S CB -0.009 63.154 63.200 -0.061 0.000 0.925 77 S HN 0.177 nan 8.310 nan 0.000 0.491 78 L N 4.411 125.386 121.223 -0.413 0.000 2.330 78 L HA 0.669 5.009 4.340 0.000 0.000 0.271 78 L C 0.270 176.823 176.870 -0.529 0.000 1.013 78 L CA -0.158 54.348 54.840 -0.557 0.000 0.816 78 L CB 1.889 43.347 42.059 -1.002 0.000 1.287 78 L HN 0.639 nan 8.230 nan 0.000 0.435 79 T N 2.181 116.599 114.554 -0.226 0.000 2.952 79 T HA 0.460 4.810 4.350 0.000 0.000 0.305 79 T C -0.832 173.873 174.700 0.009 0.000 1.064 79 T CA -0.518 61.546 62.100 -0.059 0.000 1.008 79 T CB 1.546 70.471 68.868 0.095 0.000 1.078 79 T HN 0.097 nan 8.240 nan 0.000 0.459 80 L N 4.259 125.467 121.223 -0.025 0.000 2.433 80 L HA 0.272 4.613 4.340 0.000 0.000 0.275 80 L C 1.271 178.086 176.870 -0.091 0.000 1.128 80 L CA -0.080 54.679 54.840 -0.136 0.000 0.875 80 L CB -0.144 41.658 42.059 -0.428 0.000 1.171 80 L HN 0.596 nan 8.230 nan 0.000 0.463 81 R N 6.345 126.828 120.500 -0.028 0.000 2.481 81 R HA -0.045 4.296 4.340 0.000 0.000 0.291 81 R C -1.980 174.245 176.300 -0.125 0.000 0.934 81 R CA -0.437 55.576 56.100 -0.146 0.000 1.116 81 R CB 0.007 30.386 30.300 0.131 0.000 0.895 81 R HN 0.436 nan 8.270 nan 0.000 0.410 82 P HA 0.029 nan 4.420 nan 0.000 0.264 82 P C -0.956 176.399 177.300 0.091 0.000 1.259 82 P CA 0.546 63.619 63.100 -0.044 0.000 0.841 82 P CB 0.429 32.060 31.700 -0.115 0.000 1.232 83 E N -2.969 117.263 120.200 0.053 0.000 2.432 83 E HA 0.557 4.907 4.350 0.000 0.000 0.279 83 E C 0.009 176.679 176.600 0.117 0.000 1.099 83 E CA -0.915 55.581 56.400 0.159 0.000 0.859 83 E CB -0.156 29.684 29.700 0.233 0.000 1.402 83 E HN -0.213 nan 8.360 nan 0.000 0.451 84 G N -0.624 108.216 108.800 0.067 0.000 2.944 84 G HA2 0.063 4.023 3.960 0.000 0.000 0.223 84 G HA3 0.063 4.023 3.960 0.000 0.000 0.223 84 G C 0.763 175.622 174.900 -0.069 0.000 1.071 84 G CA 0.655 45.650 45.100 -0.176 0.000 0.806 84 G HN 0.427 nan 8.290 nan 0.000 0.538 85 T N 2.009 116.621 114.554 0.098 0.000 2.652 85 T HA -0.088 4.262 4.350 0.000 0.000 0.267 85 T C 2.830 177.482 174.700 -0.081 0.000 1.039 85 T CA 1.647 63.755 62.100 0.015 0.000 1.153 85 T CB -0.390 68.321 68.868 -0.262 0.000 0.863 85 T HN 0.320 nan 8.240 nan 0.000 0.428 86 A N 1.735 124.507 122.820 -0.079 0.000 1.873 86 A HA -0.006 4.314 4.320 0.000 0.000 0.218 86 A C 2.695 180.217 177.584 -0.104 0.000 1.193 86 A CA 2.145 54.117 52.037 -0.107 0.000 0.629 86 A CB -1.578 17.408 19.000 -0.025 0.000 0.826 86 A HN 0.536 nan 8.150 nan 0.000 0.447 87 G N -1.382 107.388 108.800 -0.050 0.000 2.440 87 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 87 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 87 G C 1.756 176.627 174.900 -0.049 0.000 1.154 87 G CA 1.284 46.343 45.100 -0.068 0.000 0.767 87 G HN 0.606 nan 8.290 nan 0.000 0.552 88 C N -0.135 119.162 119.300 -0.006 0.000 2.432 88 C HA -0.019 4.441 4.460 0.000 0.000 0.277 88 C C 3.096 178.087 174.990 0.002 0.000 1.249 88 C CA 1.166 60.225 59.018 0.068 0.000 1.725 88 C CB -0.999 26.909 27.740 0.280 0.000 2.028 88 C HN 0.268 nan 8.230 nan 0.000 0.477 89 V N 1.715 121.635 119.914 0.010 0.000 2.255 89 V HA -0.243 3.877 4.120 0.000 0.000 0.247 89 V C 2.825 178.851 176.094 -0.113 0.000 1.051 89 V CA 2.384 64.638 62.300 -0.077 0.000 1.018 89 V CB -0.945 30.872 31.823 -0.011 0.000 0.641 89 V HN 0.539 nan 8.190 nan 0.000 0.445 90 R N 0.336 120.776 120.500 -0.100 0.000 2.113 90 R HA -0.250 4.090 4.340 0.000 0.000 0.244 90 R C 2.141 178.390 176.300 -0.085 0.000 1.142 90 R CA 2.210 58.245 56.100 -0.109 0.000 0.953 90 R CB -0.515 29.705 30.300 -0.134 0.000 0.860 90 R HN 0.518 nan 8.270 nan 0.000 0.438 91 A N -0.438 122.357 122.820 -0.041 0.000 2.067 91 A HA 0.047 4.367 4.320 0.000 0.000 0.217 91 A C 2.237 179.860 177.584 0.066 0.000 1.156 91 A CA 1.260 53.334 52.037 0.061 0.000 0.683 91 A CB -0.528 18.524 19.000 0.087 0.000 0.808 91 A HN 0.565 nan 8.150 nan 0.000 0.455 92 G N 0.409 109.165 108.800 -0.074 0.000 2.394 92 G HA2 -0.074 3.886 3.960 0.000 0.000 0.214 92 G HA3 -0.074 3.886 3.960 0.000 0.000 0.214 92 G C 1.425 176.258 174.900 -0.112 0.000 1.176 92 G CA 1.003 46.017 45.100 -0.143 0.000 0.786 92 G HN 0.313 nan 8.290 nan 0.000 0.533 93 I N 1.186 121.678 120.570 -0.131 0.000 2.069 93 I HA -0.195 3.975 4.170 0.000 0.000 0.237 93 I C 2.505 178.548 176.117 -0.122 0.000 1.053 93 I CA 1.644 62.877 61.300 -0.112 0.000 1.311 93 I CB -1.353 36.582 38.000 -0.107 0.000 1.030 93 I HN 0.325 nan 8.210 nan 0.000 0.398 94 E N -0.135 119.968 120.200 -0.162 0.000 2.130 94 E HA -0.247 4.103 4.350 0.000 0.000 0.196 94 E C 1.936 178.282 176.600 -0.422 0.000 0.998 94 E CA 1.300 57.525 56.400 -0.292 0.000 0.806 94 E CB 0.046 29.527 29.700 -0.366 0.000 0.738 94 E HN 0.568 nan 8.360 nan 0.000 0.459 95 H N -1.784 117.248 119.070 -0.064 0.000 2.622 95 H HA 0.186 4.742 4.556 0.000 0.000 0.269 95 H C 0.712 176.015 175.328 -0.040 0.000 0.977 95 H CA 0.724 56.743 56.048 -0.049 0.000 1.179 95 H CB 1.157 30.890 29.762 -0.048 0.000 1.458 95 H HN 0.257 nan 8.280 nan 0.000 0.531 96 G N 1.893 110.704 108.800 0.019 0.000 2.473 96 G HA2 -0.213 3.747 3.960 0.000 0.000 0.289 96 G HA3 -0.213 3.747 3.960 0.000 0.000 0.289 96 G C 0.493 175.417 174.900 0.041 0.000 1.084 96 G CA 0.293 45.406 45.100 0.021 0.000 1.215 96 G HN 0.414 nan 8.290 nan 0.000 0.527 97 L N -0.833 120.398 121.223 0.013 0.000 2.920 97 L HA 0.366 4.706 4.340 0.000 0.000 0.257 97 L C 2.232 179.093 176.870 -0.015 0.000 1.150 97 L CA -0.208 54.632 54.840 0.001 0.000 0.959 97 L CB 0.020 42.066 42.059 -0.022 0.000 1.321 97 L HN 0.376 nan 8.230 nan 0.000 0.555 98 L N -1.289 119.922 121.223 -0.021 0.000 2.470 98 L HA 0.121 4.461 4.340 0.000 0.000 0.219 98 L C 0.650 177.572 176.870 0.087 0.000 1.071 98 L CA 0.034 54.865 54.840 -0.015 0.000 0.850 98 L CB 0.008 41.998 42.059 -0.114 0.000 1.040 98 L HN 0.120 nan 8.230 nan 0.000 0.475 99 Y N 4.175 124.455 120.300 -0.032 0.000 2.784 99 Y HA -0.052 4.498 4.550 0.000 0.000 0.355 99 Y C 0.691 176.588 175.900 -0.004 0.000 1.198 99 Y CA -0.366 57.725 58.100 -0.016 0.000 1.588 99 Y CB -0.835 37.614 38.460 -0.018 0.000 1.220 99 Y HN 0.236 nan 8.280 nan 0.000 0.517 100 N N 3.534 122.073 118.700 -0.268 0.000 2.735 100 N HA -0.269 4.471 4.740 0.000 0.000 0.248 100 N C -0.913 174.515 175.510 -0.138 0.000 1.083 100 N CA 1.197 54.072 53.050 -0.291 0.000 0.703 100 N CB -1.044 37.127 38.487 -0.526 0.000 1.005 100 N HN 0.767 nan 8.380 nan 0.000 0.550 101 Q N -0.266 119.504 119.800 -0.050 0.000 2.413 101 Q HA 0.456 4.796 4.340 0.000 0.000 0.276 101 Q C -0.437 175.576 176.000 0.021 0.000 1.099 101 Q CA -0.678 55.117 55.803 -0.014 0.000 0.814 101 Q CB 2.420 31.160 28.738 0.003 0.000 1.379 101 Q HN 0.225 nan 8.270 nan 0.000 0.436 102 E N 1.614 121.825 120.200 0.018 0.000 2.175 102 E HA 0.183 4.533 4.350 0.000 0.000 0.278 102 E C -1.145 175.477 176.600 0.038 0.000 0.969 102 E CA -0.420 55.998 56.400 0.030 0.000 0.796 102 E CB 0.825 30.529 29.700 0.006 0.000 1.104 102 E HN 0.287 nan 8.360 nan 0.000 0.395 103 Q N 3.423 123.268 119.800 0.075 0.000 2.305 103 Q HA 0.391 4.731 4.340 0.000 0.000 0.271 103 Q C -1.033 174.965 176.000 -0.004 0.000 1.046 103 Q CA -0.516 55.331 55.803 0.073 0.000 0.798 103 Q CB 2.177 31.016 28.738 0.169 0.000 1.286 103 Q HN 0.553 nan 8.270 nan 0.000 0.435 104 R N 2.621 123.029 120.500 -0.153 0.000 2.371 104 R HA 0.619 4.959 4.340 0.000 0.000 0.312 104 R C -0.514 175.602 176.300 -0.307 0.000 0.980 104 R CA -0.313 55.484 56.100 -0.504 0.000 0.867 104 R CB 1.062 30.776 30.300 -0.977 0.000 1.163 104 R HN 0.417 nan 8.270 nan 0.000 0.492 105 L N 2.804 123.974 121.223 -0.088 0.000 2.333 105 L HA 0.694 5.034 4.340 0.000 0.000 0.263 105 L C -0.519 176.502 176.870 0.250 0.000 1.014 105 L CA -1.051 53.850 54.840 0.103 0.000 0.820 105 L CB 1.812 43.946 42.059 0.125 0.000 1.352 105 L HN 0.556 nan 8.230 nan 0.000 0.421 106 W N 1.545 122.918 121.300 0.121 0.000 3.031 106 W HA 0.700 5.360 4.660 0.000 0.000 0.337 106 W C -2.226 174.332 176.519 0.065 0.000 1.187 106 W CA -1.052 56.296 57.345 0.004 0.000 1.166 106 W CB 1.192 30.718 29.460 0.110 0.000 1.437 106 W HN 0.528 nan 8.180 nan 0.000 0.551 107 Y N 1.025 121.519 120.300 0.323 0.000 2.552 107 Y HA 0.813 5.363 4.550 0.000 0.000 0.337 107 Y C -1.985 174.114 175.900 0.331 0.000 1.094 107 Y CA -2.689 55.481 58.100 0.116 0.000 1.028 107 Y CB 1.259 39.746 38.460 0.044 0.000 1.321 107 Y HN 0.575 nan 8.280 nan 0.000 0.456 108 I N 2.031 122.920 120.570 0.531 0.000 2.582 108 I HA 0.940 5.110 4.170 0.000 0.000 0.292 108 I C -0.396 175.899 176.117 0.296 0.000 1.066 108 I CA -0.369 61.203 61.300 0.454 0.000 1.053 108 I CB 2.024 40.302 38.000 0.464 0.000 1.241 108 I HN 1.188 nan 8.210 nan 0.000 0.421 109 G N 6.214 115.163 108.800 0.249 0.000 2.313 109 G HA2 0.284 4.244 3.960 0.000 0.000 0.296 109 G HA3 0.284 4.244 3.960 0.000 0.000 0.296 109 G C -3.412 171.526 174.900 0.064 0.000 1.356 109 G CA -0.684 44.509 45.100 0.155 0.000 0.833 109 G HN 0.383 nan 8.290 nan 0.000 0.552 110 P HA 0.598 nan 4.420 nan 0.000 0.279 110 P C -0.862 176.074 177.300 -0.607 0.000 1.252 110 P CA -0.283 62.476 63.100 -0.568 0.000 0.811 110 P CB 1.358 32.706 31.700 -0.587 0.000 1.035 111 M N 1.270 120.203 119.600 -1.112 0.000 2.572 111 M HA 0.475 4.955 4.480 0.000 0.000 0.299 111 M C -0.912 174.683 176.300 -1.175 0.000 1.205 111 M CA -0.487 54.254 55.300 -0.931 0.000 0.876 111 M CB 1.561 33.532 32.600 -1.048 0.000 1.728 111 M HN 0.203 nan 8.290 nan 0.000 0.458 112 F N 1.179 120.947 119.950 -0.303 0.000 2.540 112 F HA 0.721 5.248 4.527 0.000 0.000 0.317 112 F C -0.068 175.872 175.800 0.234 0.000 1.104 112 F CA -0.627 57.330 58.000 -0.071 0.000 0.913 112 F CB 1.806 40.693 39.000 -0.189 0.000 1.170 112 F HN 0.396 nan 8.300 nan 0.000 0.450 113 R N 0.544 121.387 120.500 0.573 0.000 2.535 113 R HA 0.169 4.509 4.340 0.000 0.000 0.274 113 R C -1.462 175.134 176.300 0.493 0.000 1.090 113 R CA -0.901 55.495 56.100 0.493 0.000 0.930 113 R CB 1.975 32.508 30.300 0.388 0.000 1.223 113 R HN 0.815 nan 8.270 nan 0.000 0.441 114 H N 2.309 121.509 119.070 0.216 0.000 2.652 114 H HA 0.194 4.750 4.556 0.000 0.000 0.233 114 H C -0.438 174.919 175.328 0.048 0.000 1.762 114 H CA -0.072 56.026 56.048 0.083 0.000 1.285 114 H CB 0.443 30.051 29.762 -0.256 0.000 1.668 114 H HN 0.447 nan 8.280 nan 0.000 0.550 115 E N 1.532 121.904 120.200 0.285 0.000 2.601 115 E HA 0.243 4.593 4.350 0.000 0.000 0.250 115 E C -0.316 176.394 176.600 0.182 0.000 1.099 115 E CA -1.274 55.228 56.400 0.171 0.000 0.968 115 E CB 1.476 31.223 29.700 0.079 0.000 1.290 115 E HN 0.373 nan 8.360 nan 0.000 0.505 116 R N 1.498 122.055 120.500 0.095 0.000 2.221 116 R HA 0.237 4.577 4.340 0.000 0.000 0.327 116 R C -2.445 173.873 176.300 0.030 0.000 1.033 116 R CA -1.802 54.343 56.100 0.075 0.000 0.887 116 R CB 0.465 30.790 30.300 0.042 0.000 1.057 116 R HN 0.127 nan 8.270 nan 0.000 0.455 117 P HA -0.058 nan 4.420 nan 0.000 0.260 117 P C -0.856 176.410 177.300 -0.057 0.000 1.185 117 P CA 0.392 63.490 63.100 -0.003 0.000 0.763 117 P CB 0.827 32.561 31.700 0.057 0.000 0.776 118 Q N 2.594 122.299 119.800 -0.159 0.000 3.105 118 Q HA 0.286 4.626 4.340 0.000 0.000 0.280 118 Q C 0.994 176.846 176.000 -0.246 0.000 1.042 118 Q CA -0.730 54.980 55.803 -0.155 0.000 0.857 118 Q CB 0.416 29.068 28.738 -0.144 0.000 1.468 118 Q HN 0.152 nan 8.270 nan 0.000 0.494 119 K N 0.300 120.596 120.400 -0.173 0.000 2.155 119 K HA 0.017 4.337 4.320 0.000 0.000 0.203 119 K C 1.322 177.773 176.600 -0.248 0.000 1.052 119 K CA 1.281 57.488 56.287 -0.133 0.000 0.948 119 K CB -0.314 32.160 32.500 -0.043 0.000 0.728 119 K HN 0.756 nan 8.250 nan 0.000 0.448 120 G N 0.030 108.661 108.800 -0.282 0.000 3.192 120 G HA2 0.112 4.072 3.960 0.000 0.000 0.239 120 G HA3 0.112 4.072 3.960 0.000 0.000 0.239 120 G C 0.252 174.910 174.900 -0.404 0.000 1.084 120 G CA -0.309 44.639 45.100 -0.253 0.000 0.784 120 G HN 0.022 nan 8.290 nan 0.000 0.540 121 R N -0.048 120.106 120.500 -0.576 0.000 2.494 121 R HA 0.599 4.939 4.340 0.000 0.000 0.305 121 R C -1.592 174.373 176.300 -0.558 0.000 0.959 121 R CA -0.479 55.357 56.100 -0.439 0.000 0.864 121 R CB 1.533 31.696 30.300 -0.229 0.000 1.159 121 R HN 0.185 nan 8.270 nan 0.000 0.446 122 Y N 0.359 120.696 120.300 0.062 0.000 2.553 122 Y HA 0.349 4.899 4.550 0.000 0.000 0.347 122 Y C 1.123 177.140 175.900 0.195 0.000 1.019 122 Y CA -1.066 57.114 58.100 0.134 0.000 1.032 122 Y CB 1.706 40.282 38.460 0.193 0.000 1.284 122 Y HN 0.396 nan 8.280 nan 0.000 0.466 123 R N 0.024 120.720 120.500 0.326 0.000 2.119 123 R HA -0.034 4.306 4.340 0.000 0.000 0.222 123 R C 0.134 176.566 176.300 0.220 0.000 1.088 123 R CA 0.844 57.118 56.100 0.291 0.000 0.984 123 R CB 0.343 30.769 30.300 0.210 0.000 0.884 123 R HN 0.568 nan 8.270 nan 0.000 0.447 124 Q N 0.690 120.538 119.800 0.081 0.000 2.341 124 Q HA 0.265 4.605 4.340 0.000 0.000 0.268 124 Q C -1.470 174.431 176.000 -0.166 0.000 1.013 124 Q CA -0.618 54.980 55.803 -0.342 0.000 0.798 124 Q CB 1.016 29.537 28.738 -0.362 0.000 1.253 124 Q HN -0.008 nan 8.270 nan 0.000 0.457 125 F N 0.173 119.895 119.950 -0.381 0.000 2.664 125 F HA 0.661 5.188 4.527 0.000 0.000 0.329 125 F C -1.397 174.141 175.800 -0.435 0.000 1.090 125 F CA -1.150 56.768 58.000 -0.137 0.000 0.978 125 F CB 1.050 40.134 39.000 0.139 0.000 1.378 125 F HN 0.414 nan 8.300 nan 0.000 0.495 126 H N -0.348 118.808 119.070 0.144 0.000 2.572 126 H HA 0.599 5.155 4.556 0.000 0.000 0.359 126 H C -1.075 174.398 175.328 0.241 0.000 1.134 126 H CA -0.751 55.328 56.048 0.052 0.000 1.187 126 H CB 1.820 31.620 29.762 0.064 0.000 1.597 126 H HN 0.567 nan 8.280 nan 0.000 0.524 127 Q N 1.381 121.354 119.800 0.288 0.000 2.433 127 Q HA 0.432 4.772 4.340 0.000 0.000 0.279 127 Q C -1.274 174.938 176.000 0.353 0.000 1.105 127 Q CA -1.211 54.805 55.803 0.355 0.000 0.815 127 Q CB 3.251 32.229 28.738 0.400 0.000 1.403 127 Q HN 0.297 nan 8.270 nan 0.000 0.435 128 L N 1.482 122.891 121.223 0.311 0.000 2.372 128 L HA 0.691 5.031 4.340 0.000 0.000 0.273 128 L C -0.976 176.018 176.870 0.208 0.000 0.989 128 L CA 0.053 55.046 54.840 0.255 0.000 0.841 128 L CB 0.915 43.022 42.059 0.080 0.000 1.225 128 L HN 0.774 nan 8.230 nan 0.000 0.414 129 G N 3.844 112.587 108.800 -0.094 0.000 2.448 129 G HA2 0.596 4.556 3.960 0.000 0.000 0.324 129 G HA3 0.596 4.556 3.960 0.000 0.000 0.324 129 G C -1.361 173.097 174.900 -0.737 0.000 1.203 129 G CA -0.259 44.524 45.100 -0.527 0.000 0.954 129 G HN 0.672 nan 8.290 nan 0.000 0.480 130 C N 1.046 119.912 119.300 -0.724 0.000 2.417 130 C HA 0.813 5.273 4.460 0.000 0.000 0.324 130 C C -0.710 174.091 174.990 -0.315 0.000 1.240 130 C CA -0.755 57.970 59.018 -0.489 0.000 1.632 130 C CB 1.345 28.663 27.740 -0.703 0.000 2.241 130 C HN 0.696 nan 8.230 nan 0.000 0.499 131 E N 1.922 122.072 120.200 -0.083 0.000 2.290 131 E HA 0.547 4.897 4.350 0.000 0.000 0.274 131 E C -1.547 174.940 176.600 -0.188 0.000 0.889 131 E CA -0.389 55.972 56.400 -0.066 0.000 0.760 131 E CB 2.137 31.926 29.700 0.148 0.000 1.206 131 E HN 0.377 nan 8.360 nan 0.000 0.419 132 V N 2.861 122.529 119.914 -0.410 0.000 2.531 132 V HA 0.530 4.650 4.120 0.000 0.000 0.301 132 V C -0.883 174.840 176.094 -0.618 0.000 1.034 132 V CA -0.774 61.308 62.300 -0.364 0.000 0.865 132 V CB 0.945 32.658 31.823 -0.183 0.000 0.995 132 V HN 0.493 nan 8.190 nan 0.000 0.424 133 F N 2.305 122.232 119.950 -0.039 0.000 2.493 133 F HA 0.778 5.306 4.527 0.000 0.000 0.329 133 F C 0.990 176.768 175.800 -0.037 0.000 1.126 133 F CA 0.183 58.160 58.000 -0.039 0.000 0.937 133 F CB 2.148 41.146 39.000 -0.003 0.000 1.146 133 F HN 0.740 nan 8.300 nan 0.000 0.442 134 G N 2.261 111.125 108.800 0.106 0.000 2.231 134 G HA2 -0.173 3.787 3.960 0.000 0.000 0.206 134 G HA3 -0.173 3.787 3.960 0.000 0.000 0.206 134 G C -0.599 174.310 174.900 0.017 0.000 0.996 134 G CA -0.695 44.440 45.100 0.057 0.000 0.645 134 G HN 0.505 nan 8.290 nan 0.000 0.498 135 L N 0.738 121.960 121.223 -0.001 0.000 2.313 135 L HA 0.619 4.959 4.340 0.000 0.000 0.283 135 L C 1.149 178.024 176.870 0.007 0.000 1.013 135 L CA -0.589 54.253 54.840 0.002 0.000 0.816 135 L CB 1.854 43.915 42.059 0.004 0.000 1.236 135 L HN 0.206 nan 8.230 nan 0.000 0.419 136 Q N 2.136 121.945 119.800 0.014 0.000 2.304 136 Q HA 0.171 4.511 4.340 0.000 0.000 0.204 136 Q C 1.171 177.213 176.000 0.070 0.000 0.936 136 Q CA 0.486 56.298 55.803 0.015 0.000 0.878 136 Q CB 0.401 29.118 28.738 -0.035 0.000 0.983 136 Q HN 0.873 nan 8.270 nan 0.000 0.516 137 G N 1.329 110.167 108.800 0.062 0.000 2.771 137 G HA2 -0.024 3.936 3.960 0.000 0.000 0.242 137 G HA3 -0.024 3.936 3.960 0.000 0.000 0.242 137 G C -1.903 173.227 174.900 0.383 0.000 1.233 137 G CA -0.521 44.667 45.100 0.147 0.000 0.858 137 G HN 0.288 nan 8.290 nan 0.000 0.591 138 P HA 0.002 nan 4.420 nan 0.000 0.245 138 P C 0.819 178.122 177.300 0.004 0.000 1.206 138 P CA 0.921 64.058 63.100 0.060 0.000 0.781 138 P CB 0.246 31.932 31.700 -0.024 0.000 0.994 139 D N 1.123 121.547 120.400 0.040 0.000 2.092 139 D HA -0.219 4.421 4.640 0.000 0.000 0.193 139 D C 1.877 178.182 176.300 0.008 0.000 0.994 139 D CA 0.955 54.961 54.000 0.010 0.000 0.828 139 D CB -1.327 39.485 40.800 0.020 0.000 0.963 139 D HN 0.123 nan 8.370 nan 0.000 0.450 140 I N 1.458 122.045 120.570 0.030 0.000 2.454 140 I HA -0.207 3.963 4.170 0.000 0.000 0.254 140 I C 0.879 177.007 176.117 0.018 0.000 1.156 140 I CA 1.302 62.625 61.300 0.038 0.000 1.433 140 I CB -0.416 37.608 38.000 0.041 0.000 1.082 140 I HN -0.209 nan 8.210 nan 0.000 0.432 141 D N 0.724 121.115 120.400 -0.015 0.000 2.178 141 D HA -0.111 4.529 4.640 0.000 0.000 0.201 141 D C 2.266 178.487 176.300 -0.131 0.000 0.980 141 D CA 1.403 55.364 54.000 -0.066 0.000 0.842 141 D CB -0.243 40.483 40.800 -0.123 0.000 0.948 141 D HN 0.488 nan 8.370 nan 0.000 0.472 142 A N 0.603 123.355 122.820 -0.112 0.000 1.872 142 A HA -0.164 4.156 4.320 0.000 0.000 0.214 142 A C 2.093 179.618 177.584 -0.098 0.000 1.187 142 A CA 1.533 53.491 52.037 -0.132 0.000 0.614 142 A CB -0.653 18.282 19.000 -0.108 0.000 0.826 142 A HN 0.246 nan 8.150 nan 0.000 0.442 143 E N 0.088 120.265 120.200 -0.038 0.000 2.097 143 E HA -0.215 4.135 4.350 0.000 0.000 0.196 143 E C 1.865 178.399 176.600 -0.110 0.000 1.000 143 E CA 1.469 57.864 56.400 -0.009 0.000 0.804 143 E CB -0.290 29.463 29.700 0.088 0.000 0.740 143 E HN 0.612 nan 8.360 nan 0.000 0.454 144 L N 0.455 121.646 121.223 -0.053 0.000 2.046 144 L HA -0.166 4.174 4.340 0.000 0.000 0.208 144 L C 2.522 179.275 176.870 -0.195 0.000 1.077 144 L CA 0.997 55.825 54.840 -0.019 0.000 0.747 144 L CB -0.335 41.876 42.059 0.253 0.000 0.896 144 L HN 0.277 nan 8.230 nan 0.000 0.432 145 I N -1.059 119.376 120.570 -0.225 0.000 2.546 145 I HA -0.249 3.921 4.170 0.000 0.000 0.255 145 I C 2.447 178.480 176.117 -0.139 0.000 1.163 145 I CA 1.106 62.292 61.300 -0.189 0.000 1.457 145 I CB -0.181 37.643 38.000 -0.294 0.000 1.092 145 I HN 0.276 nan 8.210 nan 0.000 0.434 146 M N 0.256 119.740 119.600 -0.193 0.000 2.156 146 M HA -0.153 4.327 4.480 0.000 0.000 0.264 146 M C 2.401 178.474 176.300 -0.379 0.000 1.067 146 M CA 1.649 56.842 55.300 -0.179 0.000 1.131 146 M CB -0.175 32.381 32.600 -0.073 0.000 1.368 146 M HN 0.275 nan 8.290 nan 0.000 0.416 147 L N 0.320 121.156 121.223 -0.646 0.000 2.012 147 L HA -0.224 4.116 4.340 0.000 0.000 0.210 147 L C 2.610 178.712 176.870 -1.280 0.000 1.073 147 L CA 2.052 56.176 54.840 -1.194 0.000 0.748 147 L CB -0.523 40.649 42.059 -1.479 0.000 0.891 147 L HN 0.448 nan 8.230 nan 0.000 0.431 148 T N -2.543 111.326 114.554 -1.142 0.000 2.788 148 T HA -0.127 4.223 4.350 0.000 0.000 0.268 148 T C 1.883 175.626 174.700 -1.595 0.000 1.044 148 T CA 0.940 62.191 62.100 -1.415 0.000 1.139 148 T CB -0.707 67.564 68.868 -0.995 0.000 0.867 148 T HN 0.441 nan 8.240 nan 0.000 0.454 149 A N 1.947 124.193 122.820 -0.957 0.000 1.940 149 A HA -0.053 4.268 4.320 0.000 0.000 0.219 149 A C 2.508 179.762 177.584 -0.550 0.000 1.176 149 A CA 1.736 53.361 52.037 -0.688 0.000 0.631 149 A CB -0.824 18.047 19.000 -0.215 0.000 0.814 149 A HN 0.547 nan 8.150 nan 0.000 0.446 150 R N -1.577 118.628 120.500 -0.491 0.000 2.120 150 R HA -0.167 4.173 4.340 0.000 0.000 0.234 150 R C 1.889 178.056 176.300 -0.221 0.000 1.123 150 R CA 1.453 57.387 56.100 -0.276 0.000 0.975 150 R CB -0.240 29.950 30.300 -0.183 0.000 0.866 150 R HN 0.699 nan 8.270 nan 0.000 0.446 151 W N 0.257 121.205 121.300 -0.587 0.000 2.353 151 W HA -0.164 4.496 4.660 0.000 0.000 0.319 151 W C 1.981 178.364 176.519 -0.227 0.000 1.207 151 W CA 0.597 57.636 57.345 -0.510 0.000 1.291 151 W CB -1.481 27.480 29.460 -0.831 0.000 1.159 151 W HN 0.233 nan 8.180 nan 0.000 0.478 152 W N 0.160 121.446 121.300 -0.023 0.000 2.304 152 W HA -0.256 4.404 4.660 0.000 0.000 0.315 152 W C 2.548 179.028 176.519 -0.064 0.000 1.233 152 W CA 0.751 58.032 57.345 -0.106 0.000 1.261 152 W CB -1.079 28.263 29.460 -0.197 0.000 1.150 152 W HN -0.150 nan 8.180 nan 0.000 0.494 153 R N 0.542 121.122 120.500 0.133 0.000 2.096 153 R HA -0.169 4.171 4.340 0.000 0.000 0.229 153 R C 2.540 178.880 176.300 0.067 0.000 1.134 153 R CA 1.758 57.904 56.100 0.076 0.000 0.917 153 R CB -1.259 29.057 30.300 0.027 0.000 0.832 153 R HN 0.168 nan 8.270 nan 0.000 0.430 154 A N 0.925 123.780 122.820 0.058 0.000 1.971 154 A HA -0.192 4.128 4.320 0.000 0.000 0.222 154 A C 1.927 179.544 177.584 0.054 0.000 1.182 154 A CA 1.531 53.606 52.037 0.063 0.000 0.649 154 A CB -0.388 18.660 19.000 0.080 0.000 0.818 154 A HN 0.155 nan 8.150 nan 0.000 0.458 155 L N -1.925 119.321 121.223 0.039 0.000 2.477 155 L HA 0.225 4.565 4.340 0.000 0.000 0.220 155 L C 1.669 178.470 176.870 -0.115 0.000 1.106 155 L CA 1.354 56.149 54.840 -0.074 0.000 0.851 155 L CB -1.276 40.734 42.059 -0.081 0.000 0.994 155 L HN 0.772 nan 8.230 nan 0.000 0.462 156 G N 1.248 110.045 108.800 -0.005 0.000 2.248 156 G HA2 -0.250 3.710 3.960 0.000 0.000 0.263 156 G HA3 -0.250 3.710 3.960 0.000 0.000 0.263 156 G C 0.673 175.578 174.900 0.008 0.000 1.082 156 G CA 0.506 45.608 45.100 0.003 0.000 0.863 156 G HN 0.523 nan 8.290 nan 0.000 0.495 157 I N -4.216 116.380 120.570 0.043 0.000 3.994 157 I HA 0.416 4.586 4.170 0.000 0.000 0.323 157 I C 1.546 177.698 176.117 0.057 0.000 1.501 157 I CA 0.287 61.622 61.300 0.057 0.000 1.112 157 I CB 0.400 38.346 38.000 -0.089 0.000 1.254 157 I HN -0.064 nan 8.210 nan 0.000 0.495 158 S N 1.788 117.548 115.700 0.100 0.000 2.423 158 S HA -0.139 4.331 4.470 0.000 0.000 0.238 158 S C 1.658 176.260 174.600 0.003 0.000 1.028 158 S CA 1.826 60.086 58.200 0.101 0.000 1.000 158 S CB -0.211 63.061 63.200 0.120 0.000 0.797 158 S HN 0.573 nan 8.310 nan 0.000 0.487 159 E N 0.180 120.349 120.200 -0.052 0.000 2.502 159 E HA 0.014 4.364 4.350 0.000 0.000 0.194 159 E C 0.132 176.441 176.600 -0.485 0.000 1.062 159 E CA 0.472 56.725 56.400 -0.245 0.000 0.867 159 E CB -0.026 29.480 29.700 -0.323 0.000 0.888 159 E HN 0.683 nan 8.360 nan 0.000 0.510 160 H N -0.325 118.682 119.070 -0.104 0.000 2.549 160 H HA 0.347 4.903 4.556 0.000 0.000 0.253 160 H C -0.474 174.740 175.328 -0.188 0.000 1.170 160 H CA -0.065 55.910 56.048 -0.123 0.000 0.943 160 H CB 0.877 30.561 29.762 -0.129 0.000 1.849 160 H HN -0.170 nan 8.280 nan 0.000 0.603 161 V N 1.379 121.217 119.914 -0.126 0.000 2.711 161 V HA 0.269 4.389 4.120 0.000 0.000 0.304 161 V C -0.346 175.793 176.094 0.075 0.000 1.097 161 V CA -0.507 61.679 62.300 -0.190 0.000 0.906 161 V CB 2.485 33.843 31.823 -0.775 0.000 1.015 161 V HN 0.255 nan 8.190 nan 0.000 0.427 162 T N 5.297 119.973 114.554 0.203 0.000 2.886 162 T HA 0.635 4.985 4.350 0.000 0.000 0.292 162 T C -0.752 174.074 174.700 0.209 0.000 1.012 162 T CA -0.442 61.799 62.100 0.236 0.000 0.982 162 T CB 1.951 70.869 68.868 0.083 0.000 1.018 162 T HN 0.456 nan 8.240 nan 0.000 0.451 163 L N 2.248 123.447 121.223 -0.039 0.000 2.421 163 L HA 0.627 4.967 4.340 0.000 0.000 0.263 163 L C -0.386 176.347 176.870 -0.229 0.000 1.122 163 L CA 0.109 54.627 54.840 -0.537 0.000 0.804 163 L CB 0.620 42.053 42.059 -1.043 0.000 1.150 163 L HN 0.677 nan 8.230 nan 0.000 0.457 164 E N 4.316 124.390 120.200 -0.211 0.000 2.291 164 E HA 0.407 4.757 4.350 0.000 0.000 0.276 164 E C -1.418 175.188 176.600 0.010 0.000 0.896 164 E CA -0.529 55.836 56.400 -0.058 0.000 0.774 164 E CB 1.921 31.598 29.700 -0.038 0.000 1.227 164 E HN 0.495 nan 8.360 nan 0.000 0.413 165 L N 2.001 123.291 121.223 0.112 0.000 2.298 165 L HA 0.662 5.002 4.340 0.000 0.000 0.268 165 L C -0.351 176.602 176.870 0.138 0.000 1.010 165 L CA -0.921 54.038 54.840 0.199 0.000 0.812 165 L CB 1.673 43.963 42.059 0.384 0.000 1.331 165 L HN 0.542 nan 8.230 nan 0.000 0.450 166 N N -1.033 117.645 118.700 -0.037 0.000 4.454 166 N HA 0.141 4.881 4.740 0.000 0.000 0.201 166 N C -1.840 173.242 175.510 -0.714 0.000 1.131 166 N CA -0.275 52.477 53.050 -0.497 0.000 0.964 166 N CB 1.521 39.862 38.487 -0.244 0.000 1.579 166 N HN 0.439 nan 8.380 nan 0.000 0.573 167 S N 1.735 116.846 115.700 -0.981 0.000 2.596 167 S HA 0.501 4.971 4.470 0.000 0.000 0.318 167 S C 0.107 174.517 174.600 -0.316 0.000 1.097 167 S CA -0.751 57.106 58.200 -0.572 0.000 1.080 167 S CB 0.016 62.864 63.200 -0.586 0.000 0.991 167 S HN 0.486 nan 8.310 nan 0.000 0.471 168 I N 3.135 123.604 120.570 -0.167 0.000 3.764 168 I HA 0.536 4.706 4.170 0.000 0.000 0.336 168 I C 1.087 177.178 176.117 -0.043 0.000 1.465 168 I CA -0.530 60.701 61.300 -0.115 0.000 1.221 168 I CB -0.955 36.997 38.000 -0.080 0.000 1.348 168 I HN 0.768 nan 8.210 nan 0.000 0.432 169 G N 2.778 111.564 108.800 -0.024 0.000 2.602 169 G HA2 -0.324 3.636 3.960 0.000 0.000 0.317 169 G HA3 -0.324 3.636 3.960 0.000 0.000 0.317 169 G C 0.031 174.966 174.900 0.058 0.000 1.327 169 G CA 0.764 45.883 45.100 0.032 0.000 0.971 169 G HN 0.927 nan 8.290 nan 0.000 0.540 170 S N -1.078 114.660 115.700 0.064 0.000 2.851 170 S HA 0.705 5.175 4.470 0.000 0.000 0.317 170 S C 1.531 176.170 174.600 0.065 0.000 1.144 170 S CA 0.228 58.470 58.200 0.071 0.000 0.862 170 S CB 1.315 64.557 63.200 0.071 0.000 1.259 170 S HN 2.057 nan 8.310 nan 0.000 0.564 171 L N -0.180 121.082 121.223 0.065 0.000 2.012 171 L HA -0.178 4.162 4.340 0.000 0.000 0.236 171 L C 1.981 178.882 176.870 0.052 0.000 1.099 171 L CA 2.272 57.146 54.840 0.057 0.000 0.821 171 L CB -2.614 39.478 42.059 0.054 0.000 0.918 171 L HN 0.748 nan 8.230 nan 0.000 0.445 172 E N 0.730 120.963 120.200 0.055 0.000 2.023 172 E HA -0.159 4.191 4.350 0.000 0.000 0.196 172 E C 2.340 178.982 176.600 0.070 0.000 1.003 172 E CA 1.791 58.225 56.400 0.058 0.000 0.809 172 E CB -0.565 29.173 29.700 0.063 0.000 0.755 172 E HN 0.642 nan 8.360 nan 0.000 0.449 173 A N 1.882 124.754 122.820 0.088 0.000 1.915 173 A HA -0.298 4.022 4.320 0.000 0.000 0.220 173 A C 2.180 179.816 177.584 0.087 0.000 1.198 173 A CA 2.305 54.413 52.037 0.119 0.000 0.647 173 A CB -0.664 18.398 19.000 0.104 0.000 0.825 173 A HN 0.206 nan 8.150 nan 0.000 0.456 174 R N -0.740 119.791 120.500 0.053 0.000 2.075 174 R HA 0.014 4.354 4.340 0.000 0.000 0.232 174 R C 2.530 178.859 176.300 0.048 0.000 1.126 174 R CA 1.073 57.195 56.100 0.036 0.000 0.963 174 R CB -0.543 29.775 30.300 0.031 0.000 0.858 174 R HN 0.538 nan 8.270 nan 0.000 0.435 175 A N 2.531 125.370 122.820 0.032 0.000 1.821 175 A HA -0.169 4.151 4.320 0.000 0.000 0.215 175 A C 1.588 179.146 177.584 -0.043 0.000 1.216 175 A CA 1.405 53.447 52.037 0.008 0.000 0.615 175 A CB -0.762 18.247 19.000 0.016 0.000 0.862 175 A HN 0.288 nan 8.150 nan 0.000 0.450 176 N N -1.231 117.442 118.700 -0.044 0.000 2.661 176 N HA -0.200 4.540 4.740 0.000 0.000 0.196 176 N C 1.047 176.265 175.510 -0.487 0.000 1.129 176 N CA 1.560 54.542 53.050 -0.114 0.000 0.938 176 N CB -0.476 38.041 38.487 0.049 0.000 0.966 176 N HN 0.765 nan 8.380 nan 0.000 0.450 177 Y N 1.908 121.851 120.300 -0.596 0.000 2.436 177 Y HA 0.042 4.592 4.550 0.000 0.000 0.288 177 Y C 2.253 177.880 175.900 -0.455 0.000 1.112 177 Y CA 0.409 57.973 58.100 -0.894 0.000 1.220 177 Y CB 0.084 38.258 38.460 -0.477 0.000 1.073 177 Y HN -0.004 nan 8.280 nan 0.000 0.552 178 R N -0.076 120.242 120.500 -0.303 0.000 2.170 178 R HA -0.154 4.186 4.340 0.000 0.000 0.242 178 R C 0.099 176.209 176.300 -0.316 0.000 1.145 178 R CA 1.741 57.689 56.100 -0.252 0.000 0.984 178 R CB -0.878 29.366 30.300 -0.093 0.000 0.869 178 R HN 0.269 nan 8.270 nan 0.000 0.455 179 D N 1.342 121.550 120.400 -0.319 0.000 2.841 179 D HA 0.327 4.967 4.640 0.000 0.000 0.244 179 D C 0.122 176.288 176.300 -0.224 0.000 1.228 179 D CA 0.728 54.600 54.000 -0.214 0.000 0.872 179 D CB 0.525 41.246 40.800 -0.131 0.000 1.082 179 D HN 0.501 nan 8.370 nan 0.000 0.457 227 D N 0.284 120.821 120.400 0.227 0.000 2.400 227 D HA -0.062 4.578 4.640 0.000 0.000 0.242 227 D C 0.403 176.728 176.300 0.042 0.000 1.077 227 D CA 0.323 54.395 54.000 0.119 0.000 0.943 227 D CB 0.007 40.838 40.800 0.052 0.000 0.882 227 D HN 0.449 nan 8.370 nan 0.000 0.529 228 Y N 0.430 120.791 120.300 0.103 0.000 2.555 228 Y HA 0.277 4.827 4.550 0.000 0.000 0.259 228 Y C 0.906 176.842 175.900 0.060 0.000 1.179 228 Y CA -0.716 57.445 58.100 0.101 0.000 1.230 228 Y CB 0.026 38.581 38.460 0.159 0.000 1.146 228 Y HN -0.145 nan 8.280 nan 0.000 0.526 229 L N 2.806 124.123 121.223 0.157 0.000 2.559 229 L HA -0.019 4.321 4.340 0.000 0.000 0.274 229 L C 0.395 177.321 176.870 0.094 0.000 1.205 229 L CA -0.063 54.837 54.840 0.100 0.000 0.907 229 L CB 0.100 42.197 42.059 0.063 0.000 1.153 229 L HN 0.298 nan 8.230 nan 0.000 0.490 230 D N 1.955 122.410 120.400 0.091 0.000 2.449 230 D HA -0.115 4.525 4.640 0.000 0.000 0.236 230 D C 0.814 177.155 176.300 0.069 0.000 1.149 230 D CA -0.309 53.737 54.000 0.077 0.000 0.878 230 D CB 1.033 41.874 40.800 0.069 0.000 1.198 230 D HN 0.580 nan 8.370 nan 0.000 0.446 231 E N 1.542 121.776 120.200 0.057 0.000 2.068 231 E HA -0.313 4.037 4.350 0.000 0.000 0.207 231 E C 1.554 178.191 176.600 0.062 0.000 1.032 231 E CA 2.199 58.630 56.400 0.053 0.000 0.839 231 E CB -0.201 29.522 29.700 0.039 0.000 0.758 231 E HN 0.644 nan 8.360 nan 0.000 0.457 232 E N -0.349 119.882 120.200 0.051 0.000 2.136 232 E HA -0.245 4.105 4.350 0.000 0.000 0.202 232 E C 2.260 178.914 176.600 0.090 0.000 1.019 232 E CA 1.560 57.988 56.400 0.047 0.000 0.819 232 E CB -0.263 29.448 29.700 0.020 0.000 0.739 232 E HN 0.195 nan 8.360 nan 0.000 0.458 233 S N 0.336 116.100 115.700 0.106 0.000 2.382 233 S HA -0.132 4.338 4.470 0.000 0.000 0.228 233 S C 1.783 176.498 174.600 0.192 0.000 1.027 233 S CA 0.960 59.255 58.200 0.158 0.000 0.991 233 S CB -0.141 63.127 63.200 0.113 0.000 0.823 233 S HN 0.251 nan 8.310 nan 0.000 0.469 234 R N 1.254 121.843 120.500 0.148 0.000 2.081 234 R HA -0.086 4.254 4.340 0.000 0.000 0.235 234 R C 2.414 178.811 176.300 0.162 0.000 1.131 234 R CA 1.397 57.596 56.100 0.164 0.000 0.960 234 R CB -0.377 29.990 30.300 0.110 0.000 0.856 234 R HN 0.553 nan 8.270 nan 0.000 0.436 235 E N 0.714 120.991 120.200 0.128 0.000 2.106 235 E HA -0.229 4.122 4.350 0.000 0.000 0.192 235 E C 1.907 178.599 176.600 0.153 0.000 0.984 235 E CA 1.056 57.518 56.400 0.103 0.000 0.806 235 E CB -0.066 29.675 29.700 0.070 0.000 0.750 235 E HN 0.529 nan 8.360 nan 0.000 0.458 236 H N -1.344 117.768 119.070 0.070 0.000 2.326 236 H HA -0.137 4.419 4.556 0.000 0.000 0.301 236 H C 1.751 177.142 175.328 0.105 0.000 1.081 236 H CA 1.163 57.254 56.048 0.072 0.000 1.334 236 H CB 0.013 29.825 29.762 0.083 0.000 1.385 236 H HN 0.241 nan 8.280 nan 0.000 0.504 237 F N 1.030 120.998 119.950 0.030 0.000 2.699 237 F HA 0.094 4.621 4.527 0.000 0.000 0.298 237 F C 1.989 177.757 175.800 -0.053 0.000 1.154 237 F CA 0.685 58.647 58.000 -0.064 0.000 1.457 237 F CB -0.340 38.645 39.000 -0.025 0.000 1.106 237 F HN 0.184 nan 8.300 nan 0.000 0.585 238 A N -0.031 122.749 122.820 -0.067 0.000 1.850 238 A HA 0.153 4.473 4.320 0.000 0.000 0.212 238 A C 2.533 180.016 177.584 -0.168 0.000 1.208 238 A CA 1.004 52.958 52.037 -0.138 0.000 0.609 238 A CB -1.610 17.375 19.000 -0.025 0.000 0.860 238 A HN 0.366 nan 8.150 nan 0.000 0.448 239 G N 0.015 108.769 108.800 -0.077 0.000 2.469 239 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 239 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 239 G C 1.529 176.342 174.900 -0.144 0.000 1.136 239 G CA 1.410 46.467 45.100 -0.072 0.000 0.759 239 G HN 0.482 nan 8.290 nan 0.000 0.562 240 L N 0.340 121.440 121.223 -0.206 0.000 2.023 240 L HA 0.024 4.364 4.340 0.000 0.000 0.205 240 L C 2.829 179.445 176.870 -0.423 0.000 1.073 240 L CA 1.708 56.379 54.840 -0.281 0.000 0.745 240 L CB -0.894 40.995 42.059 -0.284 0.000 0.900 240 L HN 0.210 nan 8.230 nan 0.000 0.435 241 C N 0.608 119.549 119.300 -0.598 0.000 2.396 241 C HA -0.221 4.239 4.460 0.000 0.000 0.277 241 C C 2.793 177.450 174.990 -0.555 0.000 1.231 241 C CA 1.500 60.031 59.018 -0.812 0.000 1.775 241 C CB -1.179 26.111 27.740 -0.749 0.000 2.036 241 C HN 0.704 nan 8.230 nan 0.000 0.484 242 K N 0.157 120.362 120.400 -0.326 0.000 1.991 242 K HA -0.074 4.246 4.320 0.000 0.000 0.207 242 K C 1.745 178.234 176.600 -0.186 0.000 1.045 242 K CA 1.232 57.400 56.287 -0.198 0.000 0.937 242 K CB -0.815 31.610 32.500 -0.126 0.000 0.720 242 K HN 0.172 nan 8.250 nan 0.000 0.438 243 L N 1.154 122.271 121.223 -0.177 0.000 2.211 243 L HA -0.184 4.156 4.340 0.000 0.000 0.216 243 L C 2.292 179.067 176.870 -0.159 0.000 1.092 243 L CA 1.238 55.993 54.840 -0.141 0.000 0.767 243 L CB -0.677 41.305 42.059 -0.128 0.000 0.894 243 L HN 0.239 nan 8.230 nan 0.000 0.437 244 L N -1.236 119.839 121.223 -0.247 0.000 2.131 244 L HA -0.100 4.240 4.340 0.000 0.000 0.206 244 L C 2.414 179.201 176.870 -0.139 0.000 1.087 244 L CA 1.388 56.082 54.840 -0.243 0.000 0.767 244 L CB -0.668 41.120 42.059 -0.451 0.000 0.917 244 L HN 0.347 nan 8.230 nan 0.000 0.441 245 E N -1.336 118.786 120.200 -0.131 0.000 2.107 245 E HA -0.111 4.239 4.350 0.000 0.000 0.191 245 E C 2.048 178.635 176.600 -0.023 0.000 0.982 245 E CA 1.200 57.590 56.400 -0.016 0.000 0.809 245 E CB -0.132 29.577 29.700 0.016 0.000 0.756 245 E HN 0.326 nan 8.360 nan 0.000 0.459 246 S N 0.732 116.402 115.700 -0.049 0.000 2.474 246 S HA -0.035 4.435 4.470 0.000 0.000 0.235 246 S C 1.819 176.401 174.600 -0.031 0.000 0.997 246 S CA 0.824 59.002 58.200 -0.037 0.000 0.949 246 S CB 0.131 63.303 63.200 -0.047 0.000 0.766 246 S HN 0.335 nan 8.310 nan 0.000 0.517 247 A N 0.343 123.142 122.820 -0.036 0.000 2.348 247 A HA 0.567 4.887 4.320 0.000 0.000 0.224 247 A C 1.410 178.991 177.584 -0.005 0.000 1.227 247 A CA 0.362 52.384 52.037 -0.025 0.000 0.885 247 A CB -0.525 18.453 19.000 -0.037 0.000 0.933 247 A HN 0.753 nan 8.150 nan 0.000 0.506 248 G N 0.037 108.839 108.800 0.003 0.000 2.273 248 G HA2 -0.230 3.730 3.960 0.000 0.000 0.280 248 G HA3 -0.230 3.730 3.960 0.000 0.000 0.280 248 G C -0.054 174.875 174.900 0.048 0.000 1.047 248 G CA 0.502 45.617 45.100 0.024 0.000 0.869 248 G HN 0.509 nan 8.290 nan 0.000 0.502 249 I N 0.636 121.238 120.570 0.054 0.000 2.336 249 I HA 0.521 4.691 4.170 0.000 0.000 0.292 249 I C 0.921 177.125 176.117 0.146 0.000 0.991 249 I CA -0.619 60.741 61.300 0.100 0.000 1.227 249 I CB 1.813 39.859 38.000 0.075 0.000 1.366 249 I HN 0.264 nan 8.210 nan 0.000 0.466 250 A N 7.589 130.502 122.820 0.155 0.000 2.539 250 A HA 0.327 4.647 4.320 0.000 0.000 0.306 250 A C -0.593 177.073 177.584 0.136 0.000 1.392 250 A CA -0.163 51.954 52.037 0.132 0.000 1.060 250 A CB -0.637 18.413 19.000 0.083 0.000 1.134 250 A HN 0.598 nan 8.150 nan 0.000 0.542 251 Y N 0.248 120.513 120.300 -0.059 0.000 2.420 251 Y HA 0.784 5.334 4.550 0.000 0.000 0.334 251 Y C -0.247 175.611 175.900 -0.071 0.000 1.094 251 Y CA -1.378 56.660 58.100 -0.103 0.000 1.126 251 Y CB 1.052 39.430 38.460 -0.136 0.000 1.217 251 Y HN 0.232 nan 8.280 nan 0.000 0.462 252 T N 4.515 118.974 114.554 -0.159 0.000 2.815 252 T HA 0.473 4.823 4.350 0.000 0.000 0.289 252 T C -0.462 174.197 174.700 -0.069 0.000 1.000 252 T CA -0.657 61.321 62.100 -0.203 0.000 0.958 252 T CB 0.874 69.675 68.868 -0.112 0.000 0.944 252 T HN 0.652 nan 8.240 nan 0.000 0.442 253 V N 3.553 123.428 119.914 -0.066 0.000 3.051 253 V HA 0.475 4.595 4.120 0.000 0.000 0.306 253 V C 0.401 176.517 176.094 0.037 0.000 1.083 253 V CA -0.585 61.773 62.300 0.097 0.000 1.104 253 V CB 0.974 32.895 31.823 0.162 0.000 1.027 253 V HN 0.940 nan 8.190 nan 0.000 0.483 254 N N 0.882 119.607 118.700 0.041 0.000 2.697 254 N HA 0.220 4.960 4.740 0.000 0.000 0.271 254 N C -0.102 175.392 175.510 -0.026 0.000 1.149 254 N CA -0.376 52.674 53.050 0.000 0.000 0.939 254 N CB 1.614 40.095 38.487 -0.010 0.000 1.534 254 N HN 0.614 nan 8.380 nan 0.000 0.556 255 Q N 1.304 121.088 119.800 -0.027 0.000 2.451 255 Q HA 0.173 4.513 4.340 0.000 0.000 0.206 255 Q C 0.376 176.343 176.000 -0.055 0.000 0.947 255 Q CA 0.575 56.344 55.803 -0.057 0.000 0.937 255 Q CB 0.430 29.146 28.738 -0.036 0.000 1.025 255 Q HN 0.447 nan 8.270 nan 0.000 0.511 256 R N 0.266 120.748 120.500 -0.031 0.000 2.391 256 R HA 0.149 4.489 4.340 0.000 0.000 0.249 256 R C -0.140 176.142 176.300 -0.031 0.000 0.957 256 R CA -0.121 55.967 56.100 -0.021 0.000 1.093 256 R CB 0.296 30.592 30.300 -0.006 0.000 1.156 256 R HN 0.048 nan 8.270 nan 0.000 0.526 257 L N 2.124 123.317 121.223 -0.049 0.000 2.261 257 L HA 0.341 4.681 4.340 0.000 0.000 0.289 257 L C -0.777 176.056 176.870 -0.062 0.000 1.059 257 L CA -0.131 54.676 54.840 -0.054 0.000 0.816 257 L CB 1.381 43.402 42.059 -0.063 0.000 1.191 257 L HN -0.149 nan 8.230 nan 0.000 0.431 258 V N 6.099 125.987 119.914 -0.043 0.000 2.638 258 V HA 0.545 4.665 4.120 0.000 0.000 0.306 258 V C -0.152 175.934 176.094 -0.012 0.000 1.052 258 V CA -0.964 61.318 62.300 -0.029 0.000 0.885 258 V CB 2.462 34.276 31.823 -0.016 0.000 0.999 258 V HN 0.609 nan 8.190 nan 0.000 0.424 259 R N 2.727 123.237 120.500 0.018 0.000 2.265 259 R HA 0.379 4.719 4.340 0.000 0.000 0.319 259 R C 1.046 177.383 176.300 0.061 0.000 1.006 259 R CA -0.465 55.678 56.100 0.073 0.000 0.880 259 R CB 1.326 31.749 30.300 0.204 0.000 1.077 259 R HN 0.929 nan 8.270 nan 0.000 0.454 260 G N 3.503 112.322 108.800 0.032 0.000 3.337 260 G HA2 0.085 4.045 3.960 0.000 0.000 0.226 260 G HA3 0.085 4.045 3.960 0.000 0.000 0.226 260 G C 0.004 174.873 174.900 -0.052 0.000 1.295 260 G CA 0.237 45.336 45.100 -0.002 0.000 1.427 260 G HN 0.176 nan 8.290 nan 0.000 0.535 261 L N -0.761 120.389 121.223 -0.122 0.000 2.422 261 L HA 0.367 4.707 4.340 0.000 0.000 0.264 261 L C -1.103 175.518 176.870 -0.414 0.000 0.984 261 L CA -0.729 53.885 54.840 -0.377 0.000 0.819 261 L CB 2.098 43.673 42.059 -0.806 0.000 1.330 261 L HN -0.026 nan 8.230 nan 0.000 0.410 262 D N 1.816 122.007 120.400 -0.349 0.000 3.139 262 D HA 0.272 4.912 4.640 0.000 0.000 0.268 262 D C 0.189 176.434 176.300 -0.092 0.000 1.322 262 D CA 0.213 54.112 54.000 -0.168 0.000 0.940 262 D CB 0.142 40.918 40.800 -0.040 0.000 1.050 262 D HN 0.503 nan 8.370 nan 0.000 0.503 263 Y N -2.738 117.494 120.300 -0.114 0.000 2.648 263 Y HA 0.297 4.847 4.550 0.000 0.000 0.270 263 Y C -0.592 175.346 175.900 0.064 0.000 1.043 263 Y CA -0.844 57.223 58.100 -0.055 0.000 1.238 263 Y CB -0.840 37.549 38.460 -0.119 0.000 1.385 263 Y HN -0.179 nan 8.280 nan 0.000 0.569 264 Y N 5.023 125.465 120.300 0.237 0.000 2.442 264 Y HA 0.208 4.758 4.550 0.000 0.000 0.330 264 Y C 1.355 177.360 175.900 0.175 0.000 1.129 264 Y CA -0.422 57.832 58.100 0.257 0.000 1.365 264 Y CB 0.554 39.083 38.460 0.115 0.000 1.233 264 Y HN 0.368 nan 8.280 nan 0.000 0.529 265 N N 2.518 121.432 118.700 0.357 0.000 2.831 265 N HA 0.091 4.831 4.740 0.000 0.000 0.233 265 N C 1.228 176.830 175.510 0.154 0.000 1.031 265 N CA 0.208 53.386 53.050 0.215 0.000 1.198 265 N CB 0.199 38.799 38.487 0.189 0.000 1.595 265 N HN 0.396 nan 8.380 nan 0.000 0.588 266 R N 0.773 121.369 120.500 0.161 0.000 2.013 266 R HA 0.183 4.523 4.340 0.000 0.000 0.201 266 R C 0.478 176.799 176.300 0.035 0.000 1.312 266 R CA 0.729 56.898 56.100 0.116 0.000 1.076 266 R CB -1.203 29.233 30.300 0.226 0.000 0.817 266 R HN 0.250 nan 8.270 nan 0.000 0.494 267 T N 1.831 116.412 114.554 0.044 0.000 2.932 267 T HA 0.231 4.581 4.350 0.000 0.000 0.312 267 T C -0.108 174.612 174.700 0.033 0.000 1.071 267 T CA 0.074 62.188 62.100 0.023 0.000 1.128 267 T CB 1.050 69.945 68.868 0.044 0.000 0.984 267 T HN 0.002 nan 8.240 nan 0.000 0.549 268 V N 4.007 123.935 119.914 0.025 0.000 2.737 268 V HA 0.600 4.720 4.120 0.000 0.000 0.298 268 V C -1.341 174.809 176.094 0.093 0.000 1.163 268 V CA -0.898 61.365 62.300 -0.061 0.000 0.925 268 V CB 1.401 33.106 31.823 -0.196 0.000 1.037 268 V HN 0.869 nan 8.190 nan 0.000 0.433 269 F N 2.381 122.226 119.950 -0.175 0.000 2.662 269 F HA 0.897 5.424 4.527 0.000 0.000 0.312 269 F C -0.758 174.969 175.800 -0.121 0.000 1.113 269 F CA -1.102 56.804 58.000 -0.157 0.000 0.951 269 F CB 1.818 40.697 39.000 -0.201 0.000 1.344 269 F HN 0.372 nan 8.300 nan 0.000 0.462 270 E N 0.794 120.977 120.200 -0.028 0.000 2.308 270 E HA 0.207 4.557 4.350 0.000 0.000 0.275 270 E C -2.282 174.330 176.600 0.020 0.000 0.890 270 E CA -0.484 55.889 56.400 -0.044 0.000 0.754 270 E CB 2.491 32.173 29.700 -0.029 0.000 1.207 270 E HN 0.735 nan 8.360 nan 0.000 0.426 271 W N 2.621 124.001 121.300 0.134 0.000 2.291 271 W HA 0.371 5.031 4.660 0.000 0.000 0.312 271 W C -0.466 176.058 176.519 0.009 0.000 1.061 271 W CA -0.465 56.955 57.345 0.125 0.000 1.296 271 W CB 1.161 30.757 29.460 0.226 0.000 1.223 271 W HN 0.161 nan 8.180 nan 0.000 0.421 272 V N 3.104 123.137 119.914 0.200 0.000 2.612 272 V HA 0.446 4.566 4.120 0.000 0.000 0.301 272 V C 0.299 176.414 176.094 0.034 0.000 1.046 272 V CA -0.726 61.624 62.300 0.083 0.000 0.946 272 V CB 1.712 33.561 31.823 0.043 0.000 1.003 272 V HN 0.414 nan 8.190 nan 0.000 0.459 273 T N 3.571 118.121 114.554 -0.006 0.000 2.928 273 T HA 0.364 4.714 4.350 0.000 0.000 0.284 273 T C 0.212 174.906 174.700 -0.010 0.000 1.008 273 T CA -0.603 61.478 62.100 -0.031 0.000 1.057 273 T CB 0.437 69.272 68.868 -0.055 0.000 1.018 273 T HN 0.955 nan 8.240 nan 0.000 0.493 281 T N -0.362 114.194 114.554 0.004 0.000 2.907 281 T HA 0.635 4.985 4.350 0.000 0.000 0.284 281 T C 0.838 175.567 174.700 0.048 0.000 1.004 281 T CA 0.046 62.167 62.100 0.036 0.000 1.063 281 T CB 2.217 71.110 68.868 0.042 0.000 0.992 281 T HN 0.286 nan 8.240 nan 0.000 0.483 282 V N 0.559 120.522 119.914 0.081 0.000 3.379 282 V HA 0.290 4.410 4.120 0.000 0.000 0.249 282 V C 0.905 177.122 176.094 0.205 0.000 1.184 282 V CA -0.119 62.230 62.300 0.082 0.000 1.106 282 V CB 0.577 32.370 31.823 -0.051 0.000 0.826 282 V HN 1.082 nan 8.190 nan 0.000 0.465 283 C N 0.150 119.629 119.300 0.298 0.000 2.880 283 C HA 0.855 5.315 4.460 0.000 0.000 0.320 283 C C -0.642 174.509 174.990 0.268 0.000 1.176 283 C CA 0.015 59.267 59.018 0.390 0.000 1.390 283 C CB 0.786 28.867 27.740 0.569 0.000 1.846 283 C HN 0.550 nan 8.230 nan 0.000 0.478 284 A N 3.067 125.967 122.820 0.133 0.000 2.612 284 A HA 1.013 5.333 4.320 0.000 0.000 0.293 284 A C -0.333 177.106 177.584 -0.242 0.000 1.075 284 A CA 0.317 52.237 52.037 -0.194 0.000 0.680 284 A CB 1.289 20.251 19.000 -0.063 0.000 1.279 284 A HN 2.319 nan 8.150 nan 0.000 0.411 285 G N -1.227 107.171 108.800 -0.670 0.000 2.364 285 G HA2 0.890 4.850 3.960 0.000 0.000 0.286 285 G HA3 0.890 4.850 3.960 0.000 0.000 0.286 285 G C -0.150 174.475 174.900 -0.458 0.000 1.241 285 G CA 0.521 45.465 45.100 -0.261 0.000 0.887 285 G HN 2.542 nan 8.290 nan 0.000 0.484 286 G N -1.418 107.449 108.800 0.112 0.000 2.327 286 G HA2 0.503 4.463 3.960 0.000 0.000 0.291 286 G HA3 0.503 4.463 3.960 0.000 0.000 0.291 286 G C -1.375 173.820 174.900 0.493 0.000 1.290 286 G CA -0.808 44.364 45.100 0.121 0.000 0.857 286 G HN 0.543 nan 8.290 nan 0.000 0.520 287 R N -0.787 119.953 120.500 0.400 0.000 2.528 287 R HA 0.559 4.899 4.340 0.000 0.000 0.271 287 R C -0.931 175.697 176.300 0.548 0.000 1.056 287 R CA -0.400 55.894 56.100 0.324 0.000 1.117 287 R CB 0.957 31.375 30.300 0.197 0.000 1.085 287 R HN 0.816 nan 8.270 nan 0.000 0.530 288 Y N -1.416 119.053 120.300 0.282 0.000 2.643 288 Y HA 0.251 4.801 4.550 0.000 0.000 0.290 288 Y C -0.299 175.701 175.900 0.166 0.000 1.064 288 Y CA -0.846 57.407 58.100 0.254 0.000 1.205 288 Y CB -0.018 38.571 38.460 0.216 0.000 1.130 288 Y HN 0.499 nan 8.280 nan 0.000 0.593 289 D N 1.228 121.686 120.400 0.097 0.000 2.264 289 D HA -0.076 4.565 4.640 0.000 0.000 0.208 289 D C 1.801 178.171 176.300 0.116 0.000 0.966 289 D CA 1.631 55.666 54.000 0.057 0.000 0.864 289 D CB 0.254 41.090 40.800 0.061 0.000 0.933 289 D HN 0.838 nan 8.370 nan 0.000 0.499 290 G N 1.199 110.097 108.800 0.163 0.000 2.447 290 G HA2 -0.151 3.809 3.960 0.000 0.000 0.211 290 G HA3 -0.151 3.809 3.960 0.000 0.000 0.211 290 G C 1.544 176.541 174.900 0.162 0.000 1.184 290 G CA -0.050 45.138 45.100 0.148 0.000 0.813 290 G HN 0.165 nan 8.290 nan 0.000 0.540 291 L N 1.404 122.757 121.223 0.216 0.000 2.198 291 L HA -0.197 4.143 4.340 0.000 0.000 0.218 291 L C 2.778 179.734 176.870 0.142 0.000 1.084 291 L CA 1.583 56.528 54.840 0.176 0.000 0.779 291 L CB -0.584 41.565 42.059 0.149 0.000 0.890 291 L HN 0.114 nan 8.230 nan 0.000 0.439 292 V N -1.037 118.989 119.914 0.185 0.000 2.427 292 V HA -0.259 3.861 4.120 0.000 0.000 0.248 292 V C 2.492 178.625 176.094 0.065 0.000 1.051 292 V CA 1.921 64.297 62.300 0.126 0.000 1.048 292 V CB -0.629 31.283 31.823 0.149 0.000 0.666 292 V HN 0.588 nan 8.190 nan 0.000 0.456 293 E N 0.067 120.311 120.200 0.073 0.000 2.051 293 E HA -0.226 4.124 4.350 0.000 0.000 0.189 293 E C 2.295 178.916 176.600 0.035 0.000 0.979 293 E CA 0.726 57.154 56.400 0.047 0.000 0.803 293 E CB -0.151 29.582 29.700 0.055 0.000 0.761 293 E HN 0.596 nan 8.360 nan 0.000 0.451 294 Q N -0.174 119.657 119.800 0.052 0.000 2.458 294 Q HA -0.172 4.168 4.340 0.000 0.000 0.215 294 Q C 0.672 176.683 176.000 0.018 0.000 0.989 294 Q CA 0.734 56.563 55.803 0.042 0.000 0.895 294 Q CB 0.173 28.951 28.738 0.066 0.000 0.934 294 Q HN 0.206 nan 8.270 nan 0.000 0.475 295 L N -1.380 119.846 121.223 0.006 0.000 3.069 295 L HA 0.309 4.649 4.340 0.000 0.000 0.271 295 L C 0.757 177.605 176.870 -0.037 0.000 1.201 295 L CA 0.905 55.730 54.840 -0.024 0.000 1.015 295 L CB 0.973 43.008 42.059 -0.039 0.000 1.371 295 L HN 0.201 nan 8.230 nan 0.000 0.574 296 G N -0.970 107.815 108.800 -0.026 0.000 2.130 296 G HA2 -0.122 3.838 3.960 0.000 0.000 0.216 296 G HA3 -0.122 3.838 3.960 0.000 0.000 0.216 296 G C 0.488 175.361 174.900 -0.046 0.000 0.999 296 G CA -0.098 44.979 45.100 -0.038 0.000 0.686 296 G HN 0.673 nan 8.290 nan 0.000 0.515 297 G N -0.977 107.804 108.800 -0.032 0.000 2.498 297 G HA2 0.646 4.606 3.960 0.000 0.000 0.312 297 G HA3 0.646 4.606 3.960 0.000 0.000 0.312 297 G C -0.088 174.809 174.900 -0.005 0.000 1.230 297 G CA -0.995 44.083 45.100 -0.036 0.000 0.968 297 G HN 0.282 nan 8.290 nan 0.000 0.481 298 R N 0.318 120.819 120.500 0.001 0.000 2.502 298 R HA 0.216 4.556 4.340 0.000 0.000 0.292 298 R C 0.866 177.219 176.300 0.088 0.000 0.998 298 R CA 0.008 56.142 56.100 0.057 0.000 1.056 298 R CB 0.322 30.708 30.300 0.143 0.000 0.939 298 R HN 0.668 nan 8.270 nan 0.000 0.411 299 A N 2.947 125.813 122.820 0.078 0.000 2.565 299 A HA 0.158 4.478 4.320 0.000 0.000 0.237 299 A C 0.549 178.187 177.584 0.091 0.000 1.053 299 A CA 0.715 52.800 52.037 0.081 0.000 0.755 299 A CB 0.277 19.317 19.000 0.068 0.000 0.980 299 A HN 0.646 nan 8.150 nan 0.000 0.506 300 T N 3.144 117.756 114.554 0.097 0.000 2.889 300 T HA 0.634 4.984 4.350 0.000 0.000 0.315 300 T C -3.133 171.621 174.700 0.089 0.000 1.291 300 T CA -1.148 61.009 62.100 0.095 0.000 1.028 300 T CB 1.569 70.508 68.868 0.119 0.000 1.235 300 T HN 0.395 nan 8.240 nan 0.000 0.491 301 P HA 0.656 nan 4.420 nan 0.000 0.276 301 P C -1.682 175.576 177.300 -0.070 0.000 1.244 301 P CA -0.427 62.672 63.100 -0.001 0.000 0.801 301 P CB 0.846 32.544 31.700 -0.004 0.000 1.006 302 A N 0.968 123.626 122.820 -0.271 0.000 2.566 302 A HA 0.643 4.963 4.320 0.000 0.000 0.297 302 A C -1.360 175.748 177.584 -0.794 0.000 1.059 302 A CA -0.477 51.159 52.037 -0.668 0.000 0.691 302 A CB 1.024 19.430 19.000 -0.990 0.000 1.282 302 A HN 0.258 nan 8.150 nan 0.000 0.401 303 V N -0.141 119.441 119.914 -0.553 0.000 3.007 303 V HA 1.035 5.155 4.120 0.000 0.000 0.311 303 V C 0.453 176.574 176.094 0.046 0.000 1.120 303 V CA -0.048 62.166 62.300 -0.144 0.000 0.980 303 V CB 1.515 33.352 31.823 0.023 0.000 1.033 303 V HN 2.130 nan 8.190 nan 0.000 0.429 304 G N 1.060 110.077 108.800 0.362 0.000 2.430 304 G HA2 0.818 4.778 3.960 0.000 0.000 0.300 304 G HA3 0.818 4.778 3.960 0.000 0.000 0.300 304 G C -1.744 173.427 174.900 0.451 0.000 1.330 304 G CA 0.004 45.292 45.100 0.314 0.000 0.813 304 G HN 1.756 nan 8.290 nan 0.000 0.487 305 F N -2.535 117.610 119.950 0.325 0.000 2.807 305 F HA 0.911 5.438 4.527 0.000 0.000 0.316 305 F C -0.792 175.166 175.800 0.264 0.000 1.162 305 F CA -1.252 56.904 58.000 0.259 0.000 0.910 305 F CB 1.208 40.377 39.000 0.282 0.000 1.314 305 F HN 1.505 nan 8.300 nan 0.000 0.454 306 A N 2.410 125.580 122.820 0.584 0.000 2.459 306 A HA 0.732 5.052 4.320 0.000 0.000 0.296 306 A C -1.514 176.390 177.584 0.533 0.000 1.039 306 A CA -0.597 51.735 52.037 0.491 0.000 0.698 306 A CB 1.742 20.989 19.000 0.413 0.000 1.261 306 A HN 1.183 nan 8.150 nan 0.000 0.405 307 M N 2.389 122.288 119.600 0.498 0.000 2.423 307 M HA 0.647 5.127 4.480 0.000 0.000 0.335 307 M C 0.336 176.819 176.300 0.305 0.000 1.177 307 M CA -0.300 55.231 55.300 0.385 0.000 1.038 307 M CB 1.564 34.372 32.600 0.347 0.000 1.641 307 M HN 0.810 nan 8.290 nan 0.000 0.455 308 G N 4.546 113.497 108.800 0.251 0.000 2.546 308 G HA2 0.370 4.330 3.960 0.000 0.000 0.320 308 G HA3 0.370 4.330 3.960 0.000 0.000 0.320 308 G C 0.601 175.623 174.900 0.205 0.000 0.984 308 G CA -0.530 44.733 45.100 0.271 0.000 1.183 308 G HN 0.940 nan 8.290 nan 0.000 0.443 309 L N 1.463 122.818 121.223 0.220 0.000 2.137 309 L HA -0.206 4.134 4.340 0.000 0.000 0.213 309 L C 2.648 179.492 176.870 -0.043 0.000 1.085 309 L CA 1.302 56.175 54.840 0.055 0.000 0.760 309 L CB -0.155 42.013 42.059 0.182 0.000 0.893 309 L HN 0.426 nan 8.230 nan 0.000 0.434 310 E N -0.193 120.187 120.200 0.300 0.000 2.106 310 E HA -0.157 4.193 4.350 0.000 0.000 0.192 310 E C 2.329 179.028 176.600 0.164 0.000 0.984 310 E CA 0.946 57.563 56.400 0.362 0.000 0.806 310 E CB 0.004 30.061 29.700 0.594 0.000 0.750 310 E HN 0.363 nan 8.360 nan 0.000 0.458 311 R N -0.076 120.506 120.500 0.136 0.000 2.057 311 R HA -0.074 4.267 4.340 0.000 0.000 0.229 311 R C 2.357 178.620 176.300 -0.063 0.000 1.136 311 R CA 0.925 57.054 56.100 0.050 0.000 0.952 311 R CB -0.580 29.748 30.300 0.048 0.000 0.848 311 R HN 0.116 nan 8.270 nan 0.000 0.430 312 L N 1.165 122.328 121.223 -0.100 0.000 1.997 312 L HA -0.234 4.106 4.340 0.000 0.000 0.216 312 L C 2.127 178.844 176.870 -0.256 0.000 1.074 312 L CA 1.765 56.498 54.840 -0.178 0.000 0.763 312 L CB -0.503 41.449 42.059 -0.179 0.000 0.890 312 L HN -0.040 nan 8.230 nan 0.000 0.434 313 V N -0.857 118.841 119.914 -0.360 0.000 2.332 313 V HA -0.304 3.816 4.120 0.000 0.000 0.248 313 V C 2.525 178.482 176.094 -0.229 0.000 1.055 313 V CA 1.821 63.861 62.300 -0.433 0.000 1.038 313 V CB -0.725 30.610 31.823 -0.813 0.000 0.651 313 V HN 0.429 nan 8.190 nan 0.000 0.450 314 L N -0.885 120.264 121.223 -0.123 0.000 1.994 314 L HA -0.144 4.196 4.340 0.000 0.000 0.208 314 L C 2.244 179.051 176.870 -0.105 0.000 1.071 314 L CA 1.754 56.563 54.840 -0.052 0.000 0.745 314 L CB -0.718 41.350 42.059 0.015 0.000 0.892 314 L HN 0.279 nan 8.230 nan 0.000 0.431 315 L N -1.134 120.006 121.223 -0.140 0.000 1.990 315 L HA -0.213 4.127 4.340 0.000 0.000 0.213 315 L C 2.424 179.154 176.870 -0.233 0.000 1.072 315 L CA 1.812 56.541 54.840 -0.186 0.000 0.755 315 L CB -0.726 41.209 42.059 -0.206 0.000 0.889 315 L HN 0.073 nan 8.230 nan 0.000 0.432 316 V N -0.441 119.314 119.914 -0.264 0.000 2.469 316 V HA -0.331 3.789 4.120 0.000 0.000 0.251 316 V C 2.468 178.395 176.094 -0.280 0.000 1.064 316 V CA 2.032 64.124 62.300 -0.346 0.000 1.066 316 V CB -0.747 30.792 31.823 -0.474 0.000 0.667 316 V HN 0.604 nan 8.190 nan 0.000 0.461 317 Q N -0.916 118.782 119.800 -0.170 0.000 2.389 317 Q HA 0.083 4.423 4.340 0.000 0.000 0.204 317 Q C 2.263 178.221 176.000 -0.070 0.000 0.944 317 Q CA 1.076 56.839 55.803 -0.067 0.000 0.908 317 Q CB -0.058 28.673 28.738 -0.012 0.000 1.002 317 Q HN 0.697 nan 8.270 nan 0.000 0.493 318 A N 0.148 122.895 122.820 -0.120 0.000 1.887 318 A HA -0.021 4.299 4.320 0.000 0.000 0.212 318 A C 2.166 179.644 177.584 -0.176 0.000 1.198 318 A CA 0.543 52.505 52.037 -0.125 0.000 0.628 318 A CB -0.244 18.673 19.000 -0.138 0.000 0.847 318 A HN 0.154 nan 8.150 nan 0.000 0.449 319 V N 0.699 120.450 119.914 -0.272 0.000 2.548 319 V HA -0.130 3.990 4.120 0.000 0.000 0.249 319 V C 0.532 176.528 176.094 -0.163 0.000 1.055 319 V CA 1.718 63.815 62.300 -0.338 0.000 1.065 319 V CB -0.899 30.633 31.823 -0.485 0.000 0.681 319 V HN 0.609 nan 8.190 nan 0.000 0.462 320 N N -0.310 118.312 118.700 -0.131 0.000 2.735 320 N HA 0.240 4.980 4.740 0.000 0.000 0.312 320 N C -2.403 173.122 175.510 0.025 0.000 1.843 320 N CA -1.027 52.000 53.050 -0.039 0.000 0.945 320 N CB 1.161 39.611 38.487 -0.062 0.000 1.299 320 N HN 0.212 nan 8.380 nan 0.000 0.489 321 P HA -0.171 nan 4.420 nan 0.000 0.231 321 P C 0.646 177.979 177.300 0.056 0.000 1.154 321 P CA 1.169 64.284 63.100 0.025 0.000 0.762 321 P CB 0.303 32.007 31.700 0.006 0.000 0.790 322 E N -2.139 118.109 120.200 0.081 0.000 2.340 322 E HA 0.068 4.418 4.350 0.000 0.000 0.198 322 E C 0.494 177.169 176.600 0.126 0.000 0.961 322 E CA -0.288 56.162 56.400 0.083 0.000 0.905 322 E CB -0.442 29.298 29.700 0.066 0.000 0.884 322 E HN 0.201 nan 8.360 nan 0.000 0.491 323 F N 3.014 122.957 119.950 -0.013 0.000 2.350 323 F HA -0.165 4.362 4.527 0.000 0.000 0.420 323 F C 0.592 176.389 175.800 -0.005 0.000 0.939 323 F CA 0.784 58.776 58.000 -0.014 0.000 1.066 323 F CB 0.061 39.043 39.000 -0.030 0.000 0.876 323 F HN -0.287 nan 8.300 nan 0.000 0.515 324 K N 4.018 124.278 120.400 -0.233 0.000 2.350 324 K HA 0.866 5.186 4.320 0.000 0.000 0.241 324 K C -1.124 175.296 176.600 -0.301 0.000 0.994 324 K CA -0.554 55.627 56.287 -0.176 0.000 0.839 324 K CB 1.896 34.344 32.500 -0.086 0.000 1.244 324 K HN 0.544 nan 8.250 nan 0.000 0.443 325 A N 1.175 123.895 122.820 -0.167 0.000 2.322 325 A HA 0.486 4.806 4.320 0.000 0.000 0.327 325 A C -1.054 176.484 177.584 -0.076 0.000 1.134 325 A CA -0.742 51.206 52.037 -0.147 0.000 0.831 325 A CB 0.436 19.390 19.000 -0.077 0.000 1.288 325 A HN 0.774 nan 8.150 nan 0.000 0.472 326 D N 1.347 121.711 120.400 -0.060 0.000 2.423 326 D HA 0.268 4.908 4.640 0.000 0.000 0.238 326 D C -2.042 174.262 176.300 0.006 0.000 1.142 326 D CA 0.009 53.993 54.000 -0.025 0.000 0.884 326 D CB 0.053 40.842 40.800 -0.019 0.000 1.199 326 D HN 0.210 nan 8.370 nan 0.000 0.438 327 P HA -0.064 nan 4.420 nan 0.000 0.270 327 P C 1.065 178.399 177.300 0.057 0.000 1.227 327 P CA -0.261 62.872 63.100 0.055 0.000 0.788 327 P CB 0.568 32.307 31.700 0.064 0.000 0.926 328 V N -1.022 118.943 119.914 0.086 0.000 3.541 328 V HA 0.138 4.258 4.120 0.000 0.000 0.267 328 V C 0.343 176.449 176.094 0.021 0.000 1.213 328 V CA 0.682 63.011 62.300 0.048 0.000 1.149 328 V CB -0.229 31.628 31.823 0.057 0.000 0.822 328 V HN 0.156 nan 8.190 nan 0.000 0.462 329 V N 1.037 120.996 119.914 0.075 0.000 2.623 329 V HA 0.483 4.603 4.120 0.000 0.000 0.304 329 V C -0.125 176.027 176.094 0.097 0.000 1.054 329 V CA -0.380 61.964 62.300 0.074 0.000 0.882 329 V CB 1.862 33.761 31.823 0.127 0.000 1.002 329 V HN 0.217 nan 8.190 nan 0.000 0.424 330 D N 2.872 123.316 120.400 0.072 0.000 2.338 330 D HA 0.296 4.936 4.640 0.000 0.000 0.224 330 D C 0.312 176.670 176.300 0.097 0.000 0.967 330 D CA 1.162 55.206 54.000 0.073 0.000 0.896 330 D CB 1.002 41.831 40.800 0.047 0.000 1.028 330 D HN 0.409 nan 8.370 nan 0.000 0.493 331 I N 0.557 121.183 120.570 0.093 0.000 2.466 331 I HA 0.188 4.358 4.170 0.000 0.000 0.289 331 I C -1.271 174.925 176.117 0.131 0.000 1.026 331 I CA -0.987 60.375 61.300 0.103 0.000 1.078 331 I CB 2.221 40.252 38.000 0.052 0.000 1.249 331 I HN -0.188 nan 8.210 nan 0.000 0.429 332 Y N 6.942 127.261 120.300 0.032 0.000 2.331 332 Y HA 0.465 5.015 4.550 0.000 0.000 0.338 332 Y C -0.689 175.195 175.900 -0.027 0.000 0.976 332 Y CA -0.686 57.422 58.100 0.013 0.000 1.137 332 Y CB 1.440 39.939 38.460 0.065 0.000 1.172 332 Y HN 0.449 nan 8.280 nan 0.000 0.478 333 L N 7.602 128.543 121.223 -0.470 0.000 2.295 333 L HA 0.418 4.758 4.340 0.000 0.000 0.288 333 L C -1.029 175.603 176.870 -0.397 0.000 1.079 333 L CA -0.456 54.186 54.840 -0.329 0.000 0.830 333 L CB 0.119 42.016 42.059 -0.270 0.000 1.200 333 L HN 0.451 nan 8.230 nan 0.000 0.438 334 V N 5.054 124.847 119.914 -0.202 0.000 2.546 334 V HA 0.766 4.886 4.120 0.000 0.000 0.284 334 V C 0.374 176.453 176.094 -0.026 0.000 1.050 334 V CA -0.039 62.182 62.300 -0.132 0.000 0.981 334 V CB 1.146 32.854 31.823 -0.190 0.000 0.990 334 V HN 0.907 nan 8.190 nan 0.000 0.474 335 A N 3.939 126.748 122.820 -0.018 0.000 2.608 335 A HA 0.955 5.275 4.320 0.000 0.000 0.292 335 A C -0.567 176.974 177.584 -0.073 0.000 1.066 335 A CA 0.019 52.067 52.037 0.017 0.000 0.676 335 A CB 2.082 21.059 19.000 -0.038 0.000 1.277 335 A HN 1.428 nan 8.150 nan 0.000 0.413 336 S N -0.702 114.961 115.700 -0.061 0.000 2.627 336 S HA 0.941 5.411 4.470 0.000 0.000 0.268 336 S C 0.085 174.649 174.600 -0.060 0.000 1.130 336 S CA 0.239 58.346 58.200 -0.154 0.000 0.819 336 S CB 0.569 63.505 63.200 -0.441 0.000 1.100 336 S HN 3.033 nan 8.310 nan 0.000 0.465 337 G N 0.318 109.079 108.800 -0.065 0.000 2.384 337 G HA2 0.472 4.432 3.960 0.000 0.000 0.204 337 G HA3 0.472 4.432 3.960 0.000 0.000 0.204 337 G C -0.193 174.700 174.900 -0.013 0.000 1.237 337 G CA -0.161 44.928 45.100 -0.018 0.000 1.060 337 G HN 2.084 nan 8.290 nan 0.000 0.514 338 A N -0.379 122.442 122.820 0.001 0.000 2.310 338 A HA 0.595 4.915 4.320 0.000 0.000 0.300 338 A C 0.708 178.293 177.584 0.002 0.000 1.269 338 A CA 1.213 53.250 52.037 0.000 0.000 0.909 338 A CB -0.370 18.632 19.000 0.004 0.000 1.144 338 A HN 1.736 nan 8.150 nan 0.000 0.540 339 D N 1.658 122.058 120.400 -0.001 0.000 2.811 339 D HA -0.142 4.498 4.640 0.000 0.000 0.231 339 D C 1.059 177.360 176.300 0.002 0.000 1.157 339 D CA 1.887 55.887 54.000 0.000 0.000 0.716 339 D CB -1.433 39.367 40.800 0.001 0.000 1.077 339 D HN 0.609 nan 8.370 nan 0.000 0.428 340 T N -1.186 113.368 114.554 -0.000 0.000 3.035 340 T HA -0.134 4.216 4.350 0.000 0.000 0.268 340 T C 1.855 176.553 174.700 -0.004 0.000 1.109 340 T CA 0.859 62.959 62.100 -0.000 0.000 1.119 340 T CB 0.117 68.985 68.868 0.000 0.000 0.900 340 T HN 0.354 nan 8.240 nan 0.000 0.503 341 Q N 1.382 121.183 119.800 0.002 0.000 1.861 341 Q HA -0.158 4.182 4.340 0.000 0.000 0.242 341 Q C 2.587 178.596 176.000 0.014 0.000 1.025 341 Q CA 1.880 57.693 55.803 0.016 0.000 0.886 341 Q CB -0.636 28.116 28.738 0.025 0.000 0.969 341 Q HN 0.429 nan 8.270 nan 0.000 0.418 342 S N 0.563 116.270 115.700 0.011 0.000 2.462 342 S HA -0.160 4.310 4.470 0.000 0.000 0.243 342 S C 1.760 176.361 174.600 0.001 0.000 1.003 342 S CA 0.895 59.099 58.200 0.008 0.000 0.970 342 S CB -0.217 62.985 63.200 0.004 0.000 0.762 342 S HN 0.477 nan 8.310 nan 0.000 0.510 343 A N 1.538 124.356 122.820 -0.002 0.000 1.861 343 A HA 0.374 4.694 4.320 0.000 0.000 0.212 343 A C 2.384 179.958 177.584 -0.015 0.000 1.199 343 A CA 1.174 53.207 52.037 -0.006 0.000 0.613 343 A CB -1.210 17.788 19.000 -0.003 0.000 0.846 343 A HN 0.485 nan 8.150 nan 0.000 0.446 344 A N -0.683 122.123 122.820 -0.024 0.000 1.883 344 A HA -0.195 4.125 4.320 0.000 0.000 0.217 344 A C 2.271 179.821 177.584 -0.057 0.000 1.186 344 A CA 2.164 54.171 52.037 -0.050 0.000 0.624 344 A CB -0.569 18.386 19.000 -0.075 0.000 0.822 344 A HN 0.525 nan 8.150 nan 0.000 0.444 345 M N -0.530 119.049 119.600 -0.035 0.000 2.159 345 M HA -0.107 4.373 4.480 0.000 0.000 0.263 345 M C 2.219 178.508 176.300 -0.018 0.000 1.063 345 M CA 1.541 56.829 55.300 -0.019 0.000 1.110 345 M CB -0.219 32.399 32.600 0.029 0.000 1.374 345 M HN 0.459 nan 8.290 nan 0.000 0.411 346 A N -0.265 122.547 122.820 -0.014 0.000 1.873 346 A HA -0.136 4.184 4.320 0.000 0.000 0.215 346 A C 1.974 179.547 177.584 -0.017 0.000 1.186 346 A CA 1.476 53.506 52.037 -0.012 0.000 0.616 346 A CB -0.989 18.006 19.000 -0.008 0.000 0.823 346 A HN 0.518 nan 8.150 nan 0.000 0.442 347 L N -0.013 121.197 121.223 -0.023 0.000 2.046 347 L HA -0.078 4.262 4.340 0.000 0.000 0.208 347 L C 2.602 179.454 176.870 -0.031 0.000 1.077 347 L CA 2.211 57.037 54.840 -0.024 0.000 0.747 347 L CB -0.939 41.104 42.059 -0.028 0.000 0.896 347 L HN 0.352 nan 8.230 nan 0.000 0.432 348 A N -0.616 122.177 122.820 -0.045 0.000 1.865 348 A HA -0.203 4.117 4.320 0.000 0.000 0.217 348 A C 2.138 179.700 177.584 -0.036 0.000 1.191 348 A CA 1.838 53.843 52.037 -0.055 0.000 0.623 348 A CB -0.648 18.305 19.000 -0.080 0.000 0.826 348 A HN 0.563 nan 8.150 nan 0.000 0.444 349 E N -0.474 119.710 120.200 -0.026 0.000 2.051 349 E HA -0.199 4.151 4.350 0.000 0.000 0.192 349 E C 2.201 178.793 176.600 -0.014 0.000 0.991 349 E CA 0.911 57.300 56.400 -0.018 0.000 0.799 349 E CB -0.490 29.203 29.700 -0.012 0.000 0.748 349 E HN 0.528 nan 8.360 nan 0.000 0.449 350 R N 1.103 121.595 120.500 -0.013 0.000 2.115 350 R HA -0.153 4.187 4.340 0.000 0.000 0.239 350 R C 2.539 178.835 176.300 -0.007 0.000 1.133 350 R CA 1.305 57.400 56.100 -0.008 0.000 0.935 350 R CB -0.744 29.551 30.300 -0.008 0.000 0.853 350 R HN 0.209 nan 8.270 nan 0.000 0.433 351 L N 0.318 121.535 121.223 -0.010 0.000 2.083 351 L HA -0.172 4.168 4.340 0.000 0.000 0.209 351 L C 2.867 179.733 176.870 -0.007 0.000 1.083 351 L CA 1.295 56.131 54.840 -0.007 0.000 0.752 351 L CB -0.423 41.630 42.059 -0.010 0.000 0.899 351 L HN 0.227 nan 8.230 nan 0.000 0.433 352 R N 0.090 120.583 120.500 -0.013 0.000 2.080 352 R HA -0.165 4.175 4.340 0.000 0.000 0.236 352 R C 1.910 178.206 176.300 -0.006 0.000 1.137 352 R CA 1.697 57.790 56.100 -0.012 0.000 0.943 352 R CB -0.607 29.683 30.300 -0.016 0.000 0.846 352 R HN 0.407 nan 8.270 nan 0.000 0.431 353 D N 0.925 121.322 120.400 -0.005 0.000 2.106 353 D HA -0.185 4.455 4.640 0.000 0.000 0.191 353 D C 1.662 177.962 176.300 0.000 0.000 0.997 353 D CA 1.492 55.490 54.000 -0.002 0.000 0.834 353 D CB -0.235 40.564 40.800 -0.002 0.000 0.956 353 D HN 0.420 nan 8.370 nan 0.000 0.448 354 E N -0.400 119.801 120.200 0.001 0.000 2.427 354 E HA 0.040 4.390 4.350 0.000 0.000 0.196 354 E C 0.532 177.135 176.600 0.005 0.000 1.028 354 E CA 0.220 56.622 56.400 0.004 0.000 0.864 354 E CB 0.328 30.032 29.700 0.007 0.000 0.813 354 E HN 0.253 nan 8.360 nan 0.000 0.514 355 L N 2.099 123.324 121.223 0.004 0.000 2.678 355 L HA 0.305 4.645 4.340 0.000 0.000 0.250 355 L C -2.445 174.426 176.870 0.002 0.000 1.455 355 L CA -1.671 53.172 54.840 0.005 0.000 0.823 355 L CB 0.880 42.943 42.059 0.007 0.000 1.107 355 L HN -0.165 nan 8.230 nan 0.000 0.514 356 P HA 0.245 nan 4.420 nan 0.000 0.275 356 P C 0.786 178.088 177.300 0.003 0.000 1.228 356 P CA 0.621 63.722 63.100 0.001 0.000 0.786 356 P CB 1.995 33.696 31.700 0.003 0.000 0.927 357 G N 1.337 110.138 108.800 0.002 0.000 2.313 357 G HA2 -0.201 3.759 3.960 0.000 0.000 0.215 357 G HA3 -0.201 3.759 3.960 0.000 0.000 0.215 357 G C 0.026 174.929 174.900 0.004 0.000 1.023 357 G CA 0.105 45.207 45.100 0.003 0.000 0.626 357 G HN 0.747 nan 8.290 nan 0.000 0.503 358 V N -0.357 119.559 119.914 0.004 0.000 2.509 358 V HA 0.766 4.886 4.120 0.000 0.000 0.284 358 V C 0.070 176.164 176.094 -0.000 0.000 1.047 358 V CA -0.979 61.325 62.300 0.006 0.000 0.952 358 V CB 1.440 33.270 31.823 0.011 0.000 0.988 358 V HN 0.306 nan 8.190 nan 0.000 0.469 359 K N 5.708 126.109 120.400 0.001 0.000 2.262 359 K HA 0.567 4.887 4.320 0.000 0.000 0.282 359 K C -0.859 175.734 176.600 -0.012 0.000 1.066 359 K CA -0.320 55.960 56.287 -0.011 0.000 0.901 359 K CB 1.670 34.164 32.500 -0.011 0.000 1.089 359 K HN 0.785 nan 8.250 nan 0.000 0.476 360 L N 4.879 126.083 121.223 -0.032 0.000 2.343 360 L HA 0.437 4.777 4.340 0.000 0.000 0.278 360 L C -1.064 175.751 176.870 -0.091 0.000 0.996 360 L CA -0.654 54.160 54.840 -0.044 0.000 0.831 360 L CB 1.317 43.350 42.059 -0.044 0.000 1.232 360 L HN 0.692 nan 8.230 nan 0.000 0.413 361 M N 4.275 123.813 119.600 -0.104 0.000 2.180 361 M HA 0.372 4.852 4.480 0.000 0.000 0.350 361 M C -0.753 175.314 176.300 -0.389 0.000 1.125 361 M CA -0.213 54.975 55.300 -0.186 0.000 1.031 361 M CB 1.426 33.939 32.600 -0.144 0.000 1.623 361 M HN 0.526 nan 8.290 nan 0.000 0.451 362 T N 4.288 118.607 114.554 -0.391 0.000 2.743 362 T HA 0.185 4.535 4.350 0.000 0.000 0.293 362 T C -0.151 174.105 174.700 -0.739 0.000 0.945 362 T CA -0.395 61.370 62.100 -0.560 0.000 1.030 362 T CB 0.209 68.800 68.868 -0.462 0.000 0.912 362 T HN 0.745 nan 8.240 nan 0.000 0.483 363 N N 2.806 121.006 118.700 -0.835 0.000 2.454 363 N HA -0.007 4.733 4.740 0.000 0.000 0.254 363 N C -0.502 174.753 175.510 -0.425 0.000 1.228 363 N CA 0.430 53.194 53.050 -0.478 0.000 0.900 363 N CB 0.383 38.704 38.487 -0.277 0.000 1.089 363 N HN 0.539 nan 8.380 nan 0.000 0.449 364 H N 1.087 120.168 119.070 0.019 0.000 2.894 364 H HA 0.404 4.960 4.556 0.000 0.000 0.368 364 H C 0.439 175.782 175.328 0.024 0.000 1.181 364 H CA -0.091 55.959 56.048 0.005 0.000 1.146 364 H CB 1.767 31.531 29.762 0.003 0.000 1.839 364 H HN 0.824 nan 8.280 nan 0.000 0.557 365 G N 0.903 109.805 108.800 0.169 0.000 2.246 365 G HA2 -0.076 3.884 3.960 0.000 0.000 0.273 365 G HA3 -0.076 3.884 3.960 0.000 0.000 0.273 365 G C 0.905 175.833 174.900 0.046 0.000 1.055 365 G CA 1.022 46.171 45.100 0.081 0.000 0.851 365 G HN 1.288 nan 8.290 nan 0.000 0.500 366 G N -0.660 108.155 108.800 0.026 0.000 2.594 366 G HA2 0.411 4.371 3.960 0.000 0.000 0.297 366 G HA3 0.411 4.371 3.960 0.000 0.000 0.297 366 G C 1.462 176.344 174.900 -0.030 0.000 1.273 366 G CA 1.626 46.713 45.100 -0.022 0.000 0.974 366 G HN 2.898 nan 8.290 nan 0.000 0.552 367 G N -1.700 107.068 108.800 -0.054 0.000 2.697 367 G HA2 0.409 4.369 3.960 0.000 0.000 0.686 367 G HA3 0.409 4.369 3.960 0.000 0.000 0.686 367 G C -0.304 174.528 174.900 -0.115 0.000 1.179 367 G CA 0.490 45.561 45.100 -0.049 0.000 0.765 367 G HN 2.539 nan 8.290 nan 0.000 0.649 368 N N -0.104 118.545 118.700 -0.085 0.000 2.399 368 N HA 0.516 5.256 4.740 0.000 0.000 0.250 368 N C 1.155 176.627 175.510 -0.064 0.000 1.272 368 N CA -0.306 52.671 53.050 -0.122 0.000 0.928 368 N CB 0.272 38.751 38.487 -0.013 0.000 1.158 368 N HN 0.325 nan 8.380 nan 0.000 0.463 369 F N -0.642 119.367 119.950 0.097 0.000 2.154 369 F HA -0.124 4.403 4.527 0.000 0.000 0.301 369 F C 2.318 178.297 175.800 0.297 0.000 1.087 369 F CA 1.420 59.524 58.000 0.173 0.000 1.274 369 F CB -0.506 38.667 39.000 0.288 0.000 1.009 369 F HN 0.659 nan 8.300 nan 0.000 0.485 370 K N 0.677 121.312 120.400 0.392 0.000 2.032 370 K HA -0.228 4.092 4.320 0.000 0.000 0.209 370 K C 2.106 178.837 176.600 0.218 0.000 1.048 370 K CA 1.688 58.148 56.287 0.288 0.000 0.927 370 K CB -0.113 32.485 32.500 0.163 0.000 0.712 370 K HN 0.188 nan 8.250 nan 0.000 0.441 371 K N 0.291 120.770 120.400 0.132 0.000 2.025 371 K HA -0.155 4.165 4.320 0.000 0.000 0.207 371 K C 2.329 178.961 176.600 0.053 0.000 1.049 371 K CA 1.709 58.036 56.287 0.067 0.000 0.933 371 K CB -0.079 32.441 32.500 0.033 0.000 0.714 371 K HN 0.316 nan 8.250 nan 0.000 0.438 372 Q N -0.250 119.584 119.800 0.057 0.000 2.135 372 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 372 Q C 1.985 177.945 176.000 -0.066 0.000 0.981 372 Q CA 1.443 57.269 55.803 0.038 0.000 0.856 372 Q CB -0.175 28.566 28.738 0.004 0.000 0.902 372 Q HN 0.249 nan 8.270 nan 0.000 0.425 373 F N 0.444 120.466 119.950 0.119 0.000 2.234 373 F HA -0.081 4.446 4.527 0.000 0.000 0.299 373 F C 2.335 178.112 175.800 -0.037 0.000 1.087 373 F CA 0.936 58.974 58.000 0.064 0.000 1.340 373 F CB -0.452 38.595 39.000 0.079 0.000 1.031 373 F HN 0.046 nan 8.300 nan 0.000 0.500 374 A N 0.036 122.915 122.820 0.098 0.000 1.897 374 A HA -0.133 4.187 4.320 0.000 0.000 0.215 374 A C 2.303 179.785 177.584 -0.171 0.000 1.181 374 A CA 1.220 53.246 52.037 -0.019 0.000 0.620 374 A CB -0.547 18.442 19.000 -0.018 0.000 0.821 374 A HN 0.249 nan 8.150 nan 0.000 0.443 375 R N -0.342 120.014 120.500 -0.240 0.000 2.080 375 R HA -0.131 4.209 4.340 0.000 0.000 0.236 375 R C 2.505 178.419 176.300 -0.644 0.000 1.137 375 R CA 1.465 57.291 56.100 -0.457 0.000 0.943 375 R CB -0.569 29.533 30.300 -0.331 0.000 0.846 375 R HN 0.498 nan 8.270 nan 0.000 0.431 376 A N 1.362 123.750 122.820 -0.720 0.000 1.917 376 A HA -0.248 4.072 4.320 0.000 0.000 0.219 376 A C 1.611 179.109 177.584 -0.143 0.000 1.182 376 A CA 2.092 53.828 52.037 -0.501 0.000 0.633 376 A CB -0.536 18.389 19.000 -0.126 0.000 0.819 376 A HN 0.243 nan 8.150 nan 0.000 0.448 377 D N -0.721 119.607 120.400 -0.119 0.000 2.117 377 D HA -0.137 4.503 4.640 0.000 0.000 0.198 377 D C 1.926 178.148 176.300 -0.129 0.000 0.982 377 D CA 1.536 55.497 54.000 -0.065 0.000 0.828 377 D CB -0.265 40.511 40.800 -0.039 0.000 0.967 377 D HN 0.637 nan 8.370 nan 0.000 0.464 378 K N -0.088 120.142 120.400 -0.283 0.000 2.097 378 K HA -0.150 4.170 4.320 0.000 0.000 0.206 378 K C 1.870 178.246 176.600 -0.374 0.000 1.049 378 K CA 1.009 57.053 56.287 -0.404 0.000 0.933 378 K CB -0.242 31.866 32.500 -0.653 0.000 0.717 378 K HN 0.211 nan 8.250 nan 0.000 0.442 379 W N 0.033 121.271 121.300 -0.103 0.000 2.937 379 W HA 0.114 4.774 4.660 0.000 0.000 0.245 379 W C 1.129 177.635 176.519 -0.022 0.000 1.306 379 W CA 0.212 57.524 57.345 -0.055 0.000 1.470 379 W CB 0.325 29.753 29.460 -0.054 0.000 1.132 379 W HN 0.443 nan 8.180 nan 0.000 0.675 380 G N 0.154 109.042 108.800 0.148 0.000 2.141 380 G HA2 -0.183 3.777 3.960 0.000 0.000 0.242 380 G HA3 -0.183 3.777 3.960 0.000 0.000 0.242 380 G C 0.309 175.279 174.900 0.116 0.000 0.982 380 G CA -0.415 44.749 45.100 0.107 0.000 0.662 380 G HN 0.470 nan 8.290 nan 0.000 0.527 381 A N -0.048 122.861 122.820 0.148 0.000 2.524 381 A HA 0.572 4.892 4.320 0.000 0.000 0.250 381 A C 1.363 179.018 177.584 0.119 0.000 1.078 381 A CA 1.050 53.179 52.037 0.153 0.000 0.761 381 A CB 0.088 19.214 19.000 0.209 0.000 1.012 381 A HN 0.523 nan 8.150 nan 0.000 0.500 382 R N 1.310 121.872 120.500 0.102 0.000 2.200 382 R HA 0.147 4.488 4.340 0.000 0.000 0.208 382 R C -0.292 176.068 176.300 0.100 0.000 1.033 382 R CA 0.786 56.937 56.100 0.084 0.000 1.000 382 R CB 0.132 30.471 30.300 0.064 0.000 0.906 382 R HN 0.571 nan 8.270 nan 0.000 0.462 383 V N -0.579 119.409 119.914 0.123 0.000 3.049 383 V HA 0.615 4.735 4.120 0.000 0.000 0.309 383 V C -1.194 175.004 176.094 0.173 0.000 1.148 383 V CA -1.168 61.214 62.300 0.137 0.000 0.990 383 V CB 1.995 33.888 31.823 0.115 0.000 1.039 383 V HN 0.090 nan 8.190 nan 0.000 0.430 384 A N 2.065 125.002 122.820 0.195 0.000 2.371 384 A HA 0.888 5.208 4.320 0.000 0.000 0.311 384 A C -0.765 176.897 177.584 0.131 0.000 1.068 384 A CA -0.608 51.551 52.037 0.203 0.000 0.744 384 A CB 1.845 21.044 19.000 0.330 0.000 1.239 384 A HN 1.610 nan 8.150 nan 0.000 0.435 385 V N 1.177 121.127 119.914 0.061 0.000 2.347 385 V HA 0.738 4.859 4.120 0.000 0.000 0.280 385 V C -0.349 175.753 176.094 0.012 0.000 1.021 385 V CA -0.639 61.677 62.300 0.027 0.000 0.847 385 V CB 0.698 32.520 31.823 -0.002 0.000 0.990 385 V HN 0.575 nan 8.190 nan 0.000 0.444 386 V N 6.155 126.089 119.914 0.033 0.000 2.472 386 V HA 0.565 4.685 4.120 0.000 0.000 0.290 386 V C -0.254 175.862 176.094 0.037 0.000 1.037 386 V CA -0.489 61.838 62.300 0.044 0.000 0.908 386 V CB 1.512 33.370 31.823 0.057 0.000 0.985 386 V HN 0.792 nan 8.190 nan 0.000 0.454 387 L N 4.300 125.564 121.223 0.069 0.000 2.427 387 L HA 0.788 5.128 4.340 0.000 0.000 0.264 387 L C 0.342 177.282 176.870 0.116 0.000 0.989 387 L CA 0.413 55.288 54.840 0.058 0.000 0.865 387 L CB 1.152 43.222 42.059 0.018 0.000 1.209 387 L HN 0.768 nan 8.230 nan 0.000 0.430 388 G N 1.912 110.788 108.800 0.127 0.000 2.642 388 G HA2 0.344 4.305 3.960 0.000 0.000 0.291 388 G HA3 0.344 4.305 3.960 0.000 0.000 0.291 388 G C 0.401 175.359 174.900 0.096 0.000 1.345 388 G CA -0.279 44.928 45.100 0.179 0.000 1.043 388 G HN 0.553 nan 8.290 nan 0.000 0.528 389 E N -0.096 120.158 120.200 0.089 0.000 2.038 389 E HA -0.164 4.186 4.350 0.000 0.000 0.195 389 E C 2.805 179.429 176.600 0.041 0.000 1.000 389 E CA 1.666 58.098 56.400 0.053 0.000 0.803 389 E CB -0.282 29.447 29.700 0.049 0.000 0.750 389 E HN 0.357 nan 8.360 nan 0.000 0.448 390 S N 1.731 117.457 115.700 0.045 0.000 2.492 390 S HA -0.253 4.217 4.470 0.000 0.000 0.234 390 S C 1.828 176.441 174.600 0.020 0.000 1.050 390 S CA 1.717 59.934 58.200 0.028 0.000 1.203 390 S CB -0.623 62.592 63.200 0.025 0.000 1.161 390 S HN 0.223 nan 8.310 nan 0.000 0.417 391 E N 0.779 120.990 120.200 0.018 0.000 2.217 391 E HA -0.196 4.154 4.350 0.000 0.000 0.219 391 E C 1.996 178.601 176.600 0.009 0.000 1.070 391 E CA 1.423 57.828 56.400 0.009 0.000 0.889 391 E CB -1.053 28.653 29.700 0.010 0.000 0.768 391 E HN 0.358 nan 8.360 nan 0.000 0.465 392 V N 0.606 120.529 119.914 0.015 0.000 2.261 392 V HA -0.307 3.813 4.120 0.000 0.000 0.246 392 V C 2.233 178.332 176.094 0.008 0.000 1.047 392 V CA 2.023 64.329 62.300 0.011 0.000 1.015 392 V CB -1.003 30.829 31.823 0.015 0.000 0.642 392 V HN 0.438 nan 8.190 nan 0.000 0.446 393 A N 0.623 123.450 122.820 0.011 0.000 1.902 393 A HA -0.203 4.117 4.320 0.000 0.000 0.217 393 A C 1.845 179.432 177.584 0.006 0.000 1.181 393 A CA 2.113 54.155 52.037 0.008 0.000 0.623 393 A CB -0.704 18.303 19.000 0.011 0.000 0.818 393 A HN 0.613 nan 8.150 nan 0.000 0.443 394 N N -0.386 118.317 118.700 0.005 0.000 2.521 394 N HA 0.207 4.947 4.740 0.000 0.000 0.188 394 N C 1.088 176.597 175.510 -0.000 0.000 1.146 394 N CA 0.969 54.020 53.050 0.002 0.000 0.893 394 N CB -0.107 38.381 38.487 0.000 0.000 0.975 394 N HN 0.642 nan 8.380 nan 0.000 0.451 395 G N 0.114 108.914 108.800 0.000 0.000 2.187 395 G HA2 -0.334 3.627 3.960 0.000 0.000 0.261 395 G HA3 -0.334 3.627 3.960 0.000 0.000 0.261 395 G C 0.564 175.461 174.900 -0.005 0.000 1.000 395 G CA 1.324 46.423 45.100 -0.001 0.000 0.718 395 G HN 0.548 nan 8.290 nan 0.000 0.519 396 T N -3.294 111.256 114.554 -0.007 0.000 2.849 396 T HA 0.973 5.323 4.350 0.000 0.000 0.272 396 T C 0.073 174.763 174.700 -0.017 0.000 1.046 396 T CA 0.169 62.260 62.100 -0.015 0.000 0.983 396 T CB 2.240 71.097 68.868 -0.019 0.000 1.721 396 T HN 2.028 nan 8.240 nan 0.000 0.594 397 A N -0.299 122.504 122.820 -0.028 0.000 2.580 397 A HA 0.557 4.877 4.320 0.000 0.000 0.301 397 A C -1.187 176.368 177.584 -0.048 0.000 1.054 397 A CA -0.832 51.189 52.037 -0.027 0.000 0.751 397 A CB 0.783 19.767 19.000 -0.026 0.000 1.275 397 A HN 0.888 nan 8.150 nan 0.000 0.403 398 V N 1.705 121.598 119.914 -0.036 0.000 2.465 398 V HA 0.480 4.600 4.120 0.000 0.000 0.279 398 V C -0.010 176.061 176.094 -0.038 0.000 1.045 398 V CA -0.438 61.833 62.300 -0.047 0.000 0.938 398 V CB 1.449 33.252 31.823 -0.033 0.000 0.986 398 V HN 0.735 nan 8.190 nan 0.000 0.467 399 V N 5.331 125.195 119.914 -0.085 0.000 2.293 399 V HA 0.347 4.467 4.120 0.000 0.000 0.275 399 V C 0.140 176.240 176.094 0.009 0.000 1.021 399 V CA -0.717 61.551 62.300 -0.054 0.000 0.815 399 V CB 1.037 32.751 31.823 -0.183 0.000 1.025 399 V HN 0.844 nan 8.190 nan 0.000 0.448 400 K N 3.360 123.805 120.400 0.075 0.000 2.234 400 K HA 0.248 4.568 4.320 0.000 0.000 0.277 400 K C -0.370 176.291 176.600 0.101 0.000 1.038 400 K CA -0.555 55.781 56.287 0.081 0.000 0.888 400 K CB 0.865 33.436 32.500 0.118 0.000 1.091 400 K HN 0.649 nan 8.250 nan 0.000 0.467 401 D N 6.217 126.662 120.400 0.074 0.000 2.453 401 D HA 0.037 4.677 4.640 0.000 0.000 0.223 401 D C 1.224 177.557 176.300 0.054 0.000 1.183 401 D CA -0.107 53.938 54.000 0.074 0.000 0.933 401 D CB 0.423 41.260 40.800 0.063 0.000 1.038 401 D HN 0.615 nan 8.370 nan 0.000 0.513 402 L N 2.851 124.121 121.223 0.078 0.000 2.197 402 L HA -0.223 4.117 4.340 0.000 0.000 0.215 402 L C 2.412 179.301 176.870 0.032 0.000 1.095 402 L CA 1.059 55.936 54.840 0.063 0.000 0.764 402 L CB -0.269 41.856 42.059 0.110 0.000 0.897 402 L HN 0.281 nan 8.230 nan 0.000 0.436 403 R N -0.033 120.487 120.500 0.034 0.000 2.062 403 R HA -0.096 4.244 4.340 0.000 0.000 0.229 403 R C 2.503 178.809 176.300 0.009 0.000 1.128 403 R CA 1.693 57.806 56.100 0.021 0.000 0.960 403 R CB -0.320 29.994 30.300 0.023 0.000 0.855 403 R HN 0.431 nan 8.270 nan 0.000 0.432 404 S N -1.279 114.427 115.700 0.010 0.000 2.535 404 S HA 0.177 4.647 4.470 0.000 0.000 0.214 404 S C 1.514 176.108 174.600 -0.010 0.000 0.980 404 S CA 0.338 58.539 58.200 0.001 0.000 0.907 404 S CB 0.956 64.161 63.200 0.008 0.000 0.790 404 S HN 0.526 nan 8.310 nan 0.000 0.510 405 G N 2.074 110.863 108.800 -0.017 0.000 2.284 405 G HA2 -0.341 3.619 3.960 0.000 0.000 0.261 405 G HA3 -0.341 3.619 3.960 0.000 0.000 0.261 405 G C -0.082 174.793 174.900 -0.042 0.000 0.997 405 G CA 0.386 45.459 45.100 -0.045 0.000 0.621 405 G HN 0.913 nan 8.290 nan 0.000 0.534 406 E N 1.640 121.831 120.200 -0.015 0.000 2.344 406 E HA 0.440 4.790 4.350 0.000 0.000 0.270 406 E C 0.322 176.923 176.600 0.002 0.000 1.021 406 E CA -0.130 56.266 56.400 -0.008 0.000 0.887 406 E CB 0.396 30.101 29.700 0.009 0.000 0.997 406 E HN 0.695 nan 8.360 nan 0.000 0.429 407 Q N 2.047 121.838 119.800 -0.016 0.000 2.359 407 Q HA 0.616 4.956 4.340 0.000 0.000 0.275 407 Q C -0.540 175.446 176.000 -0.024 0.000 1.082 407 Q CA -1.071 54.720 55.803 -0.020 0.000 0.849 407 Q CB 2.109 30.821 28.738 -0.044 0.000 1.377 407 Q HN 0.645 nan 8.270 nan 0.000 0.452 408 T N -2.196 112.325 114.554 -0.054 0.000 2.942 408 T HA 0.628 4.978 4.350 0.000 0.000 0.327 408 T C -1.752 172.879 174.700 -0.114 0.000 1.360 408 T CA -0.389 61.669 62.100 -0.070 0.000 1.055 408 T CB 1.603 70.443 68.868 -0.047 0.000 1.261 408 T HN 0.807 nan 8.240 nan 0.000 0.485 409 A N 3.056 125.826 122.820 -0.083 0.000 2.274 409 A HA 0.770 5.090 4.320 0.000 0.000 0.309 409 A C -0.340 177.190 177.584 -0.089 0.000 1.226 409 A CA -0.521 51.468 52.037 -0.080 0.000 0.853 409 A CB 0.631 19.602 19.000 -0.048 0.000 1.146 409 A HN 0.986 nan 8.150 nan 0.000 0.518 410 V N 1.594 121.445 119.914 -0.104 0.000 2.823 410 V HA 0.650 4.770 4.120 0.000 0.000 0.312 410 V C 0.649 176.716 176.094 -0.044 0.000 1.072 410 V CA -0.579 61.669 62.300 -0.087 0.000 0.937 410 V CB 1.817 33.549 31.823 -0.151 0.000 1.013 410 V HN 1.197 nan 8.190 nan 0.000 0.430 411 A N 2.353 125.161 122.820 -0.020 0.000 2.491 411 A HA 0.211 4.531 4.320 0.000 0.000 0.261 411 A C 1.126 178.706 177.584 -0.006 0.000 1.101 411 A CA 0.055 52.087 52.037 -0.009 0.000 0.772 411 A CB 0.032 19.033 19.000 0.001 0.000 1.043 411 A HN 0.983 nan 8.150 nan 0.000 0.501 412 Q N 1.261 121.057 119.800 -0.007 0.000 2.156 412 Q HA -0.218 4.122 4.340 0.000 0.000 0.211 412 Q C 0.527 176.529 176.000 0.003 0.000 0.995 412 Q CA 2.093 57.894 55.803 -0.005 0.000 0.877 412 Q CB -0.062 28.674 28.738 -0.005 0.000 0.920 412 Q HN 0.833 nan 8.270 nan 0.000 0.416 413 D N -0.810 119.593 120.400 0.005 0.000 2.378 413 D HA -0.020 4.620 4.640 0.000 0.000 0.227 413 D C 0.956 177.266 176.300 0.016 0.000 1.012 413 D CA 0.503 54.508 54.000 0.009 0.000 0.905 413 D CB 0.306 41.110 40.800 0.008 0.000 0.895 413 D HN 0.103 nan 8.370 nan 0.000 0.532 414 S N -0.418 115.294 115.700 0.020 0.000 2.524 414 S HA -0.028 4.442 4.470 0.000 0.000 0.222 414 S C 2.305 176.942 174.600 0.061 0.000 1.040 414 S CA -0.060 58.162 58.200 0.037 0.000 0.915 414 S CB 0.698 63.921 63.200 0.038 0.000 0.831 414 S HN 0.241 nan 8.310 nan 0.000 0.492 415 V N 1.756 121.694 119.914 0.040 0.000 2.282 415 V HA -0.169 3.951 4.120 0.000 0.000 0.249 415 V C 2.396 178.542 176.094 0.087 0.000 1.057 415 V CA 1.829 64.163 62.300 0.057 0.000 1.032 415 V CB -1.741 30.089 31.823 0.012 0.000 0.645 415 V HN 0.378 nan 8.190 nan 0.000 0.447 416 A N 1.243 124.095 122.820 0.052 0.000 1.881 416 A HA -0.226 4.094 4.320 0.000 0.000 0.219 416 A C 2.581 180.197 177.584 0.054 0.000 1.215 416 A CA 3.807 55.870 52.037 0.044 0.000 0.648 416 A CB -1.507 17.509 19.000 0.027 0.000 0.832 416 A HN 1.195 nan 8.150 nan 0.000 0.455 417 A N -2.048 120.804 122.820 0.053 0.000 1.933 417 A HA -0.229 4.091 4.320 0.000 0.000 0.218 417 A C 2.139 179.748 177.584 0.041 0.000 1.175 417 A CA 1.852 53.912 52.037 0.038 0.000 0.628 417 A CB -0.932 18.087 19.000 0.032 0.000 0.814 417 A HN 0.775 nan 8.150 nan 0.000 0.444 418 H N 0.026 119.100 119.070 0.006 0.000 2.353 418 H HA -0.045 4.511 4.556 0.000 0.000 0.300 418 H C 1.903 177.237 175.328 0.010 0.000 1.090 418 H CA 1.942 57.995 56.048 0.008 0.000 1.327 418 H CB -0.151 29.617 29.762 0.009 0.000 1.383 418 H HN 0.437 nan 8.280 nan 0.000 0.508 419 L N 0.107 121.423 121.223 0.155 0.000 2.093 419 L HA -0.130 4.211 4.340 0.000 0.000 0.208 419 L C 3.022 179.912 176.870 0.034 0.000 1.085 419 L CA 0.974 55.876 54.840 0.103 0.000 0.755 419 L CB -0.357 41.753 42.059 0.086 0.000 0.904 419 L HN 0.150 nan 8.230 nan 0.000 0.435 420 R N -0.427 120.084 120.500 0.018 0.000 2.105 420 R HA -0.168 4.172 4.340 0.000 0.000 0.239 420 R C 2.148 178.437 176.300 -0.019 0.000 1.135 420 R CA 2.065 58.166 56.100 0.001 0.000 0.967 420 R CB -0.181 30.120 30.300 0.001 0.000 0.861 420 R HN 0.326 nan 8.270 nan 0.000 0.442 421 T N 0.795 115.317 114.554 -0.053 0.000 2.896 421 T HA -0.009 4.341 4.350 0.000 0.000 0.263 421 T C 1.783 176.438 174.700 -0.075 0.000 1.050 421 T CA 0.734 62.786 62.100 -0.081 0.000 1.140 421 T CB -0.014 68.769 68.868 -0.142 0.000 0.877 421 T HN 0.132 nan 8.240 nan 0.000 0.457 422 L N 0.621 121.799 121.223 -0.074 0.000 1.994 422 L HA 0.015 4.355 4.340 0.000 0.000 0.208 422 L C 2.309 179.179 176.870 0.000 0.000 1.071 422 L CA 1.281 56.105 54.840 -0.027 0.000 0.745 422 L CB -0.581 41.497 42.059 0.031 0.000 0.892 422 L HN 0.243 nan 8.230 nan 0.000 0.431 423 L N -0.131 121.099 121.223 0.011 0.000 2.549 423 L HA 0.016 4.356 4.340 0.000 0.000 0.229 423 L C 1.473 178.347 176.870 0.006 0.000 1.158 423 L CA 0.117 54.967 54.840 0.016 0.000 0.842 423 L CB -1.449 40.624 42.059 0.022 0.000 0.952 423 L HN 0.396 nan 8.230 nan 0.000 0.452 424 G N 0.000 108.797 108.800 -0.005 0.000 5.446 424 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 424 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 424 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 424 G HN 0.000 nan 8.290 nan 0.000 0.925