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 3gtq_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.591 176.600 -0.015 0.000 1.382 3 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 3 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 4 E N 1.067 121.258 120.200 -0.015 0.000 2.364 4 E HA 0.447 4.797 4.350 0.001 0.000 0.203 4 E C 1.229 177.824 176.600 -0.009 0.000 0.888 4 E CA 0.476 56.869 56.400 -0.011 0.000 0.989 4 E CB 0.650 30.343 29.700 -0.010 0.000 0.985 4 E HN 0.285 nan 8.360 nan 0.000 0.499 5 G N 0.449 109.242 108.800 -0.011 0.000 3.354 5 G HA2 0.319 4.280 3.960 0.001 0.000 0.174 5 G HA3 0.319 4.280 3.960 0.001 0.000 0.174 5 G C -2.344 172.552 174.900 -0.007 0.000 1.140 5 G CA -0.748 44.348 45.100 -0.007 0.000 0.897 5 G HN -0.056 nan 8.290 nan 0.000 0.685 6 P HA 0.036 nan 4.420 nan 0.000 0.248 6 P C -0.433 176.859 177.300 -0.013 0.000 1.127 6 P CA 0.740 63.839 63.100 -0.001 0.000 0.801 6 P CB 0.151 31.847 31.700 -0.007 0.000 0.732 7 Q N 1.776 121.570 119.800 -0.009 0.000 2.260 7 Q HA 0.515 4.856 4.340 0.001 0.000 0.238 7 Q C -0.258 175.728 176.000 -0.022 0.000 0.948 7 Q CA -0.482 55.308 55.803 -0.022 0.000 0.895 7 Q CB 1.632 30.357 28.738 -0.020 0.000 1.218 7 Q HN 0.125 nan 8.270 nan 0.000 0.470 8 V N 1.772 121.661 119.914 -0.043 0.000 2.610 8 V HA 0.245 4.366 4.120 0.001 0.000 0.288 8 V C -0.507 175.555 176.094 -0.053 0.000 1.055 8 V CA -0.749 61.519 62.300 -0.052 0.000 0.902 8 V CB 1.755 33.481 31.823 -0.161 0.000 1.030 8 V HN 0.591 nan 8.190 nan 0.000 0.448 9 K N 4.267 124.653 120.400 -0.024 0.000 2.090 9 K HA 0.711 5.031 4.320 0.001 0.000 0.249 9 K C -0.773 175.839 176.600 0.019 0.000 0.995 9 K CA -0.649 55.621 56.287 -0.029 0.000 0.914 9 K CB 1.509 33.973 32.500 -0.059 0.000 1.057 9 K HN 0.493 nan 8.250 nan 0.000 0.462 10 I N 2.943 123.518 120.570 0.008 0.000 2.439 10 I HA 0.239 4.410 4.170 0.001 0.000 0.285 10 I C 0.691 176.821 176.117 0.022 0.000 1.021 10 I CA -0.546 60.790 61.300 0.059 0.000 1.091 10 I CB 1.612 39.635 38.000 0.038 0.000 1.242 10 I HN 0.639 nan 8.210 nan 0.000 0.439 11 R N 3.591 124.102 120.500 0.018 0.000 2.065 11 R HA 0.096 4.436 4.340 0.001 0.000 0.224 11 R C 0.030 176.350 176.300 0.033 0.000 1.161 11 R CA 0.791 56.890 56.100 -0.002 0.000 0.923 11 R CB 0.067 30.356 30.300 -0.019 0.000 0.822 11 R HN 0.566 nan 8.270 nan 0.000 0.437 12 E N -0.116 120.117 120.200 0.054 0.000 2.187 12 E HA 0.555 4.906 4.350 0.001 0.000 0.268 12 E C -1.483 175.156 176.600 0.065 0.000 0.896 12 E CA -0.631 55.802 56.400 0.056 0.000 0.766 12 E CB 2.187 31.922 29.700 0.057 0.000 1.142 12 E HN 0.349 nan 8.360 nan 0.000 0.408 13 A N 2.121 124.973 122.820 0.053 0.000 2.380 13 A HA 0.857 5.177 4.320 0.001 0.000 0.315 13 A C -0.682 176.927 177.584 0.042 0.000 1.101 13 A CA -0.514 51.555 52.037 0.053 0.000 0.771 13 A CB 1.448 20.473 19.000 0.042 0.000 1.287 13 A HN 0.620 nan 8.150 nan 0.000 0.436 14 S N 0.344 116.070 115.700 0.042 0.000 2.661 14 S HA 0.460 4.930 4.470 0.001 0.000 0.268 14 S C 0.000 174.620 174.600 0.034 0.000 1.162 14 S CA -0.683 57.538 58.200 0.035 0.000 0.817 14 S CB 0.880 64.102 63.200 0.036 0.000 1.141 14 S HN 0.483 nan 8.310 nan 0.000 0.477 15 K N 0.531 120.948 120.400 0.029 0.000 2.211 15 K HA 0.128 4.449 4.320 0.001 0.000 0.203 15 K C 0.307 176.926 176.600 0.033 0.000 1.050 15 K CA 1.522 57.825 56.287 0.027 0.000 0.945 15 K CB -0.112 32.401 32.500 0.022 0.000 0.732 15 K HN 0.481 nan 8.250 nan 0.000 0.451 16 D N -0.881 119.540 120.400 0.036 0.000 2.500 16 D HA 0.108 4.749 4.640 0.001 0.000 0.217 16 D C -0.588 175.741 176.300 0.049 0.000 1.159 16 D CA 0.080 54.105 54.000 0.040 0.000 0.828 16 D CB 0.450 41.271 40.800 0.035 0.000 1.039 16 D HN 0.032 nan 8.370 nan 0.000 0.512 17 N N 0.502 119.234 118.700 0.054 0.000 2.371 17 N HA 0.229 4.970 4.740 0.001 0.000 0.291 17 N C -0.864 174.697 175.510 0.085 0.000 1.053 17 N CA -0.284 52.805 53.050 0.064 0.000 0.870 17 N CB 3.181 41.701 38.487 0.055 0.000 1.503 17 N HN -0.294 nan 8.380 nan 0.000 0.485 18 V N 1.168 121.154 119.914 0.120 0.000 2.220 18 V HA 0.156 4.276 4.120 0.001 0.000 0.265 18 V C 0.128 176.362 176.094 0.233 0.000 1.078 18 V CA -0.741 61.680 62.300 0.201 0.000 0.872 18 V CB 0.515 32.510 31.823 0.287 0.000 1.121 18 V HN 0.500 nan 8.190 nan 0.000 0.460 19 D N 5.155 125.643 120.400 0.148 0.000 2.339 19 D HA 0.378 5.018 4.640 0.001 0.000 0.241 19 D C -0.739 175.646 176.300 0.142 0.000 1.183 19 D CA -0.096 53.947 54.000 0.071 0.000 0.859 19 D CB 0.890 41.726 40.800 0.059 0.000 1.067 19 D HN 0.429 nan 8.370 nan 0.000 0.484 20 F N 3.077 123.024 119.950 -0.004 0.000 2.596 20 F HA 0.443 4.970 4.527 0.001 0.000 0.311 20 F C -0.548 175.204 175.800 -0.081 0.000 1.116 20 F CA -1.364 56.608 58.000 -0.046 0.000 0.957 20 F CB 0.569 39.541 39.000 -0.047 0.000 1.250 20 F HN -0.044 nan 8.300 nan 0.000 0.444 21 I N 3.133 123.727 120.570 0.040 0.000 3.246 21 I HA 0.223 4.393 4.170 0.001 0.000 0.280 21 I C -0.225 175.962 176.117 0.117 0.000 1.239 21 I CA -0.233 60.985 61.300 -0.137 0.000 1.336 21 I CB 1.085 38.961 38.000 -0.208 0.000 1.383 21 I HN 0.859 nan 8.210 nan 0.000 0.617 22 L N 2.352 123.572 121.223 -0.004 0.000 2.580 22 L HA 0.333 4.674 4.340 0.001 0.000 0.266 22 L C -0.480 176.421 176.870 0.052 0.000 0.955 22 L CA 0.065 54.981 54.840 0.127 0.000 0.886 22 L CB 1.508 43.728 42.059 0.269 0.000 1.263 22 L HN 0.585 nan 8.230 nan 0.000 0.406 23 S N 2.179 117.890 115.700 0.018 0.000 2.758 23 S HA 0.351 4.822 4.470 0.001 0.000 0.292 23 S C 0.381 175.005 174.600 0.039 0.000 1.131 23 S CA -0.329 57.867 58.200 -0.006 0.000 0.997 23 S CB 1.405 64.585 63.200 -0.033 0.000 1.111 23 S HN 0.839 nan 8.310 nan 0.000 0.552 24 N N -0.324 118.391 118.700 0.025 0.000 2.707 24 N HA -0.161 4.580 4.740 0.001 0.000 0.253 24 N C -1.147 174.402 175.510 0.065 0.000 0.998 24 N CA 0.258 53.329 53.050 0.035 0.000 0.751 24 N CB -0.880 37.615 38.487 0.014 0.000 0.920 24 N HN 0.262 nan 8.380 nan 0.000 0.539 25 V N -0.465 119.529 119.914 0.134 0.000 2.925 25 V HA 0.307 4.427 4.120 0.001 0.000 0.311 25 V C 0.207 176.425 176.094 0.207 0.000 1.104 25 V CA -1.094 61.287 62.300 0.135 0.000 0.954 25 V CB 1.914 33.795 31.823 0.097 0.000 1.022 25 V HN 0.099 nan 8.190 nan 0.000 0.427 26 D N 1.107 121.562 120.400 0.093 0.000 2.472 26 D HA 0.041 4.681 4.640 0.001 0.000 0.237 26 D C 0.945 177.224 176.300 -0.034 0.000 1.141 26 D CA 0.317 54.358 54.000 0.068 0.000 0.875 26 D CB 1.640 42.450 40.800 0.017 0.000 1.192 26 D HN 0.594 nan 8.370 nan 0.000 0.450 27 L N 4.195 125.431 121.223 0.022 0.000 1.976 27 L HA -0.198 4.143 4.340 0.001 0.000 0.209 27 L C 2.241 179.007 176.870 -0.174 0.000 1.071 27 L CA 2.294 57.020 54.840 -0.190 0.000 0.746 27 L CB -0.472 41.580 42.059 -0.012 0.000 0.890 27 L HN 0.557 nan 8.230 nan 0.000 0.432 28 A N 0.748 123.533 122.820 -0.059 0.000 1.920 28 A HA -0.429 3.892 4.320 0.001 0.000 0.229 28 A C 2.340 179.893 177.584 -0.052 0.000 1.516 28 A CA 3.824 55.839 52.037 -0.036 0.000 0.714 28 A CB -1.176 17.817 19.000 -0.011 0.000 0.845 28 A HN 0.800 nan 8.150 nan 0.000 0.493 29 M N -2.070 117.487 119.600 -0.071 0.000 2.216 29 M HA 0.352 4.833 4.480 0.001 0.000 0.264 29 M C 2.243 178.485 176.300 -0.097 0.000 1.080 29 M CA 1.569 56.831 55.300 -0.063 0.000 1.153 29 M CB -0.610 31.963 32.600 -0.046 0.000 1.356 29 M HN 0.324 nan 8.290 nan 0.000 0.432 30 A N 1.766 124.449 122.820 -0.228 0.000 1.929 30 A HA -0.319 4.001 4.320 0.001 0.000 0.221 30 A C 1.950 179.485 177.584 -0.081 0.000 1.211 30 A CA 2.841 54.664 52.037 -0.355 0.000 0.657 30 A CB -1.627 16.730 19.000 -1.072 0.000 0.827 30 A HN 0.785 nan 8.150 nan 0.000 0.462 31 N N -0.304 118.406 118.700 0.017 0.000 2.022 31 N HA -0.120 4.621 4.740 0.001 0.000 0.194 31 N C 1.724 177.280 175.510 0.076 0.000 1.057 31 N CA 2.137 55.274 53.050 0.145 0.000 0.849 31 N CB -0.511 37.987 38.487 0.019 0.000 1.044 31 N HN 0.289 nan 8.380 nan 0.000 0.424 32 S N 0.262 115.973 115.700 0.019 0.000 2.461 32 S HA -0.104 4.367 4.470 0.001 0.000 0.246 32 S C 1.593 176.211 174.600 0.031 0.000 1.007 32 S CA 0.368 58.579 58.200 0.018 0.000 0.976 32 S CB -0.371 62.831 63.200 0.003 0.000 0.763 32 S HN 0.308 nan 8.310 nan 0.000 0.508 33 L N 2.018 123.265 121.223 0.039 0.000 1.973 33 L HA -0.055 4.285 4.340 0.001 0.000 0.208 33 L C 2.632 179.554 176.870 0.086 0.000 1.073 33 L CA 1.798 56.670 54.840 0.054 0.000 0.746 33 L CB -1.089 40.999 42.059 0.048 0.000 0.891 33 L HN 0.336 nan 8.230 nan 0.000 0.433 34 R N 0.114 120.693 120.500 0.132 0.000 2.119 34 R HA -0.232 4.108 4.340 0.001 0.000 0.246 34 R C 2.222 178.579 176.300 0.096 0.000 1.146 34 R CA 1.849 58.043 56.100 0.156 0.000 0.962 34 R CB -0.226 30.240 30.300 0.276 0.000 0.863 34 R HN 0.407 nan 8.270 nan 0.000 0.442 35 R N 0.100 120.640 120.500 0.068 0.000 2.070 35 R HA -0.098 4.243 4.340 0.001 0.000 0.232 35 R C 2.486 178.815 176.300 0.047 0.000 1.138 35 R CA 1.807 57.933 56.100 0.043 0.000 0.936 35 R CB -0.734 29.582 30.300 0.026 0.000 0.839 35 R HN 0.097 nan 8.270 nan 0.000 0.429 36 V N 1.722 121.663 119.914 0.046 0.000 2.287 36 V HA -0.313 3.807 4.120 0.001 0.000 0.248 36 V C 2.509 178.636 176.094 0.055 0.000 1.053 36 V CA 1.957 64.284 62.300 0.045 0.000 1.027 36 V CB -0.481 31.364 31.823 0.037 0.000 0.646 36 V HN 0.336 nan 8.190 nan 0.000 0.447 37 M N -0.982 118.656 119.600 0.064 0.000 2.089 37 M HA -0.233 4.247 4.480 0.001 0.000 0.257 37 M C 2.118 178.462 176.300 0.073 0.000 1.071 37 M CA 2.084 57.428 55.300 0.072 0.000 1.096 37 M CB -0.260 32.395 32.600 0.091 0.000 1.330 37 M HN 0.232 nan 8.290 nan 0.000 0.403 38 I N -0.523 120.091 120.570 0.073 0.000 2.252 38 I HA -0.180 3.990 4.170 0.001 0.000 0.245 38 I C 2.206 178.367 176.117 0.073 0.000 1.102 38 I CA 1.755 63.097 61.300 0.070 0.000 1.385 38 I CB -1.122 36.916 38.000 0.063 0.000 1.064 38 I HN 0.297 nan 8.210 nan 0.000 0.414 39 A N -1.326 121.535 122.820 0.068 0.000 2.382 39 A HA 0.150 4.471 4.320 0.001 0.000 0.228 39 A C 1.822 179.450 177.584 0.074 0.000 1.217 39 A CA 0.057 52.138 52.037 0.074 0.000 0.923 39 A CB 0.204 19.241 19.000 0.060 0.000 0.979 39 A HN 0.326 nan 8.150 nan 0.000 0.515 40 E N -0.575 119.663 120.200 0.064 0.000 2.603 40 E HA 0.221 4.572 4.350 0.001 0.000 0.224 40 E C -0.085 176.545 176.600 0.051 0.000 0.896 40 E CA -0.199 56.234 56.400 0.054 0.000 1.224 40 E CB 0.513 30.238 29.700 0.043 0.000 1.206 40 E HN 0.711 nan 8.360 nan 0.000 0.576 41 I N 0.525 121.125 120.570 0.050 0.000 2.379 41 I HA 0.381 4.552 4.170 0.001 0.000 0.290 41 I C -2.470 173.665 176.117 0.030 0.000 1.063 41 I CA -2.251 59.072 61.300 0.039 0.000 1.351 41 I CB 0.303 38.325 38.000 0.038 0.000 1.410 41 I HN -0.267 nan 8.210 nan 0.000 0.505 42 P HA 0.320 nan 4.420 nan 0.000 0.272 42 P C -0.563 176.705 177.300 -0.054 0.000 1.230 42 P CA 0.015 63.075 63.100 -0.066 0.000 0.788 42 P CB 0.964 32.575 31.700 -0.148 0.000 0.949 43 T N 0.135 114.650 114.554 -0.065 0.000 2.731 43 T HA 0.548 4.899 4.350 0.001 0.000 0.300 43 T C -1.320 173.411 174.700 0.051 0.000 1.283 43 T CA -0.521 61.598 62.100 0.032 0.000 1.005 43 T CB 0.686 69.647 68.868 0.156 0.000 1.420 43 T HN 0.210 nan 8.240 nan 0.000 0.503 44 L N 0.945 122.234 121.223 0.111 0.000 2.346 44 L HA 0.915 5.255 4.340 0.001 0.000 0.274 44 L C -1.159 175.822 176.870 0.186 0.000 1.007 44 L CA -0.260 54.667 54.840 0.145 0.000 0.818 44 L CB 1.289 43.368 42.059 0.033 0.000 1.284 44 L HN 1.068 nan 8.230 nan 0.000 0.424 45 A N 4.478 127.434 122.820 0.227 0.000 2.582 45 A HA 0.534 4.854 4.320 0.001 0.000 0.297 45 A C -1.135 176.410 177.584 -0.064 0.000 1.059 45 A CA -0.718 51.301 52.037 -0.029 0.000 0.705 45 A CB 0.655 19.485 19.000 -0.284 0.000 1.279 45 A HN 0.510 nan 8.150 nan 0.000 0.404 46 I N 2.038 122.536 120.570 -0.120 0.000 3.089 46 I HA -0.089 4.081 4.170 0.001 0.000 0.321 46 I C 0.696 176.738 176.117 -0.126 0.000 1.222 46 I CA 1.206 62.444 61.300 -0.103 0.000 1.452 46 I CB -0.223 37.702 38.000 -0.125 0.000 1.321 46 I HN 0.856 nan 8.210 nan 0.000 0.539 47 D N 3.127 123.521 120.400 -0.010 0.000 2.489 47 D HA 0.059 4.699 4.640 0.001 0.000 0.231 47 D C 0.278 176.610 176.300 0.053 0.000 1.114 47 D CA 0.451 54.476 54.000 0.042 0.000 0.842 47 D CB 0.782 41.746 40.800 0.273 0.000 1.133 47 D HN 0.462 nan 8.370 nan 0.000 0.506 48 S N -0.347 115.377 115.700 0.041 0.000 2.526 48 S HA 0.743 5.213 4.470 0.001 0.000 0.293 48 S C -1.284 173.323 174.600 0.013 0.000 1.092 48 S CA -0.518 57.714 58.200 0.052 0.000 0.980 48 S CB 1.540 64.812 63.200 0.119 0.000 1.048 48 S HN -0.126 nan 8.310 nan 0.000 0.483 49 V N 3.515 123.442 119.914 0.021 0.000 2.760 49 V HA 0.498 4.618 4.120 0.001 0.000 0.309 49 V C -0.927 175.183 176.094 0.026 0.000 1.077 49 V CA -0.598 61.709 62.300 0.011 0.000 0.910 49 V CB 2.115 33.941 31.823 0.005 0.000 1.008 49 V HN 0.946 nan 8.190 nan 0.000 0.424 50 E N 2.905 123.118 120.200 0.022 0.000 3.037 50 E HA 0.344 4.695 4.350 0.001 0.000 0.220 50 E C -0.796 175.817 176.600 0.022 0.000 1.142 50 E CA -0.321 56.096 56.400 0.028 0.000 0.888 50 E CB 1.681 31.402 29.700 0.035 0.000 1.329 50 E HN 0.515 nan 8.360 nan 0.000 0.409 51 V N 2.611 122.539 119.914 0.024 0.000 2.539 51 V HA -0.127 3.994 4.120 0.001 0.000 0.300 51 V C 1.493 177.598 176.094 0.018 0.000 1.019 51 V CA 0.962 63.276 62.300 0.023 0.000 1.160 51 V CB 0.775 32.614 31.823 0.027 0.000 0.901 51 V HN 0.711 nan 8.190 nan 0.000 0.481 52 E N 3.400 123.609 120.200 0.014 0.000 2.110 52 E HA 0.030 4.380 4.350 0.001 0.000 0.193 52 E C 0.363 176.966 176.600 0.005 0.000 0.950 52 E CA 1.007 57.412 56.400 0.008 0.000 0.840 52 E CB 0.619 30.322 29.700 0.004 0.000 0.809 52 E HN 0.849 nan 8.360 nan 0.000 0.465 53 T N -0.892 113.665 114.554 0.006 0.000 3.105 53 T HA 0.374 4.724 4.350 0.001 0.000 0.321 53 T C -1.011 173.698 174.700 0.014 0.000 1.135 53 T CA -0.879 61.224 62.100 0.004 0.000 1.053 53 T CB 1.177 70.039 68.868 -0.010 0.000 1.133 53 T HN 0.135 nan 8.240 nan 0.000 0.463 54 N N 1.777 120.487 118.700 0.016 0.000 2.675 54 N HA 0.309 5.049 4.740 0.001 0.000 0.254 54 N C 0.126 175.647 175.510 0.019 0.000 1.224 54 N CA -0.577 52.487 53.050 0.022 0.000 0.777 54 N CB 0.839 39.340 38.487 0.023 0.000 1.256 54 N HN 0.781 nan 8.380 nan 0.000 0.531 55 T N -1.088 113.482 114.554 0.026 0.000 3.260 55 T HA 0.165 4.516 4.350 0.001 0.000 0.254 55 T C 0.495 175.205 174.700 0.017 0.000 0.951 55 T CA -0.427 61.687 62.100 0.023 0.000 0.918 55 T CB -0.348 68.540 68.868 0.034 0.000 1.098 55 T HN 0.221 nan 8.240 nan 0.000 0.563 56 T N 0.131 114.689 114.554 0.007 0.000 2.824 56 T HA 0.398 4.749 4.350 0.001 0.000 0.277 56 T C 1.684 176.363 174.700 -0.036 0.000 0.975 56 T CA -0.744 61.349 62.100 -0.013 0.000 0.966 56 T CB 1.419 70.278 68.868 -0.016 0.000 1.054 56 T HN 0.063 nan 8.240 nan 0.000 0.533 57 V N -0.783 119.093 119.914 -0.063 0.000 2.878 57 V HA 0.092 4.213 4.120 0.001 0.000 0.250 57 V C 0.905 176.909 176.094 -0.149 0.000 1.075 57 V CA 0.226 62.473 62.300 -0.090 0.000 1.096 57 V CB -0.867 30.901 31.823 -0.093 0.000 0.724 57 V HN 0.588 nan 8.190 nan 0.000 0.467 58 L N 1.929 123.042 121.223 -0.182 0.000 2.513 58 L HA 0.377 4.718 4.340 0.001 0.000 0.272 58 L C 0.722 177.523 176.870 -0.115 0.000 1.187 58 L CA 0.521 55.195 54.840 -0.277 0.000 0.895 58 L CB -0.358 41.574 42.059 -0.211 0.000 1.147 58 L HN 0.306 nan 8.230 nan 0.000 0.483 59 A N 3.419 126.188 122.820 -0.085 0.000 2.313 59 A HA 0.280 4.600 4.320 0.001 0.000 0.261 59 A C 1.121 178.763 177.584 0.096 0.000 1.090 59 A CA -0.461 51.589 52.037 0.021 0.000 0.807 59 A CB 0.270 19.291 19.000 0.036 0.000 1.055 59 A HN 0.796 nan 8.150 nan 0.000 0.492 60 D N 0.715 121.160 120.400 0.074 0.000 2.127 60 D HA -0.236 4.404 4.640 0.001 0.000 0.190 60 D C 1.718 178.082 176.300 0.108 0.000 1.000 60 D CA 2.106 56.152 54.000 0.078 0.000 0.839 60 D CB -0.377 40.455 40.800 0.053 0.000 0.955 60 D HN 0.851 nan 8.370 nan 0.000 0.446 61 E N -0.009 120.257 120.200 0.110 0.000 2.274 61 E HA -0.140 4.210 4.350 0.001 0.000 0.194 61 E C 2.134 178.808 176.600 0.124 0.000 0.996 61 E CA 0.220 56.678 56.400 0.097 0.000 0.840 61 E CB -0.644 29.096 29.700 0.066 0.000 0.772 61 E HN 0.290 nan 8.360 nan 0.000 0.491 62 F N 2.196 122.159 119.950 0.021 0.000 2.069 62 F HA -0.138 4.389 4.527 0.000 0.000 0.298 62 F C 2.214 178.055 175.800 0.069 0.000 1.113 62 F CA 1.712 59.727 58.000 0.025 0.000 1.214 62 F CB -0.002 39.000 39.000 0.003 0.000 0.978 62 F HN -0.108 nan 8.300 nan 0.000 0.474 63 I N -0.097 120.666 120.570 0.322 0.000 2.202 63 I HA -0.260 3.911 4.170 0.001 0.000 0.242 63 I C 2.637 178.811 176.117 0.094 0.000 1.091 63 I CA 1.101 62.522 61.300 0.201 0.000 1.368 63 I CB -1.140 36.943 38.000 0.138 0.000 1.058 63 I HN 0.148 nan 8.210 nan 0.000 0.410 64 A N 0.207 123.074 122.820 0.078 0.000 2.139 64 A HA -0.303 4.017 4.320 0.001 0.000 0.221 64 A C 2.121 179.707 177.584 0.003 0.000 1.159 64 A CA 2.204 54.260 52.037 0.031 0.000 0.662 64 A CB -1.075 17.948 19.000 0.038 0.000 0.796 64 A HN 0.620 nan 8.150 nan 0.000 0.463 65 H N 0.354 119.372 119.070 -0.086 0.000 2.317 65 H HA -0.036 4.520 4.556 0.000 0.000 0.304 65 H C 2.306 177.545 175.328 -0.149 0.000 1.067 65 H CA 1.703 57.666 56.048 -0.142 0.000 1.352 65 H CB -0.111 29.517 29.762 -0.224 0.000 1.398 65 H HN 0.528 nan 8.280 nan 0.000 0.510 66 R N 0.625 121.043 120.500 -0.135 0.000 2.092 66 R HA -0.058 4.283 4.340 0.001 0.000 0.231 66 R C 2.181 178.377 176.300 -0.173 0.000 1.119 66 R CA 1.544 57.543 56.100 -0.168 0.000 0.970 66 R CB -0.775 29.519 30.300 -0.011 0.000 0.864 66 R HN 0.339 nan 8.270 nan 0.000 0.440 67 L N 1.381 122.531 121.223 -0.122 0.000 2.081 67 L HA -0.122 4.218 4.340 0.001 0.000 0.212 67 L C 2.742 179.491 176.870 -0.201 0.000 1.080 67 L CA 1.551 56.319 54.840 -0.120 0.000 0.754 67 L CB -1.129 40.883 42.059 -0.078 0.000 0.893 67 L HN 0.437 nan 8.230 nan 0.000 0.433 68 G N 0.608 109.233 108.800 -0.293 0.000 2.514 68 G HA2 -0.277 3.683 3.960 0.001 0.000 0.217 68 G HA3 -0.277 3.683 3.960 0.001 0.000 0.217 68 G C 1.462 176.103 174.900 -0.432 0.000 1.198 68 G CA 0.851 45.688 45.100 -0.439 0.000 0.780 68 G HN 0.179 nan 8.290 nan 0.000 0.565 69 L N 0.939 121.922 121.223 -0.400 0.000 2.191 69 L HA 0.155 4.496 4.340 0.001 0.000 0.212 69 L C 1.503 178.261 176.870 -0.188 0.000 1.103 69 L CA 0.261 54.924 54.840 -0.295 0.000 0.769 69 L CB -0.497 41.406 42.059 -0.261 0.000 0.908 69 L HN 0.188 nan 8.230 nan 0.000 0.438 70 I N 2.185 122.659 120.570 -0.159 0.000 2.845 70 I HA -0.048 4.123 4.170 0.001 0.000 0.296 70 I C -1.698 174.371 176.117 -0.080 0.000 1.216 70 I CA -1.116 60.129 61.300 -0.092 0.000 1.438 70 I CB 0.037 37.994 38.000 -0.071 0.000 1.342 70 I HN 0.025 nan 8.210 nan 0.000 0.577 71 P HA 0.238 nan 4.420 nan 0.000 0.276 71 P C -1.076 176.223 177.300 -0.002 0.000 1.264 71 P CA -0.027 63.063 63.100 -0.017 0.000 0.769 71 P CB 0.448 32.150 31.700 0.002 0.000 0.840 72 L N 3.098 124.319 121.223 -0.004 0.000 2.319 72 L HA 0.325 4.665 4.340 0.001 0.000 0.281 72 L C 0.691 177.567 176.870 0.010 0.000 1.005 72 L CA -1.130 53.710 54.840 -0.001 0.000 0.828 72 L CB 1.589 43.633 42.059 -0.025 0.000 1.227 72 L HN 0.246 nan 8.230 nan 0.000 0.415 73 Q N 1.755 121.574 119.800 0.032 0.000 3.042 73 Q HA -0.103 4.238 4.340 0.001 0.000 0.358 73 Q C 0.029 176.040 176.000 0.019 0.000 1.064 73 Q CA 0.683 56.516 55.803 0.050 0.000 1.188 73 Q CB 0.319 29.133 28.738 0.126 0.000 0.967 73 Q HN 0.627 nan 8.270 nan 0.000 0.414 74 S N 4.524 120.238 115.700 0.023 0.000 2.526 74 S HA 0.095 4.565 4.470 0.001 0.000 0.245 74 S C 0.619 175.224 174.600 0.008 0.000 1.103 74 S CA -0.278 57.928 58.200 0.009 0.000 1.095 74 S CB 0.015 63.226 63.200 0.017 0.000 0.826 74 S HN 0.765 nan 8.310 nan 0.000 0.468 75 M N 2.391 122.002 119.600 0.019 0.000 2.066 75 M HA -0.005 4.476 4.480 0.001 0.000 0.259 75 M C 0.779 177.083 176.300 0.007 0.000 1.074 75 M CA 1.991 57.302 55.300 0.018 0.000 1.114 75 M CB -0.298 32.320 32.600 0.030 0.000 1.306 75 M HN -0.010 nan 8.290 nan 0.000 0.411 76 D N 0.070 120.474 120.400 0.006 0.000 2.328 76 D HA 0.041 4.681 4.640 0.001 0.000 0.226 76 D C 1.801 178.090 176.300 -0.018 0.000 1.066 76 D CA 0.133 54.131 54.000 -0.002 0.000 0.861 76 D CB -0.272 40.530 40.800 0.004 0.000 0.912 76 D HN 0.320 nan 8.370 nan 0.000 0.521 77 I N 1.465 122.018 120.570 -0.028 0.000 2.367 77 I HA -0.294 3.877 4.170 0.001 0.000 0.256 77 I C 1.720 177.796 176.117 -0.070 0.000 1.132 77 I CA 1.440 62.707 61.300 -0.056 0.000 1.397 77 I CB -0.138 37.823 38.000 -0.064 0.000 1.074 77 I HN 0.165 nan 8.210 nan 0.000 0.435 78 E N 0.196 120.368 120.200 -0.046 0.000 2.160 78 E HA -0.243 4.108 4.350 0.001 0.000 0.195 78 E C 1.473 178.056 176.600 -0.029 0.000 0.991 78 E CA 1.114 57.491 56.400 -0.038 0.000 0.810 78 E CB -0.230 29.459 29.700 -0.018 0.000 0.742 78 E HN 0.724 nan 8.360 nan 0.000 0.466 79 Q N 0.715 120.501 119.800 -0.022 0.000 2.244 79 Q HA 0.216 4.557 4.340 0.001 0.000 0.239 79 Q C -0.063 175.926 176.000 -0.018 0.000 0.890 79 Q CA -0.061 55.735 55.803 -0.012 0.000 0.964 79 Q CB -0.027 28.709 28.738 -0.004 0.000 1.076 79 Q HN 0.047 nan 8.270 nan 0.000 0.447 80 L N 0.509 121.707 121.223 -0.041 0.000 2.354 80 L HA 0.476 4.817 4.340 0.001 0.000 0.269 80 L C -0.931 175.901 176.870 -0.063 0.000 1.005 80 L CA -0.619 54.191 54.840 -0.049 0.000 0.819 80 L CB 2.448 44.463 42.059 -0.072 0.000 1.311 80 L HN 0.091 nan 8.230 nan 0.000 0.423 81 E N 1.715 121.899 120.200 -0.027 0.000 2.231 81 E HA 0.265 4.616 4.350 0.001 0.000 0.277 81 E C -1.360 175.233 176.600 -0.012 0.000 0.999 81 E CA -0.534 55.874 56.400 0.014 0.000 0.827 81 E CB 0.770 30.510 29.700 0.066 0.000 1.101 81 E HN 0.456 nan 8.360 nan 0.000 0.393 82 Y N 2.443 122.713 120.300 -0.051 0.000 2.721 82 Y HA -0.128 4.422 4.550 -0.000 0.000 0.329 82 Y C 1.660 177.524 175.900 -0.061 0.000 1.211 82 Y CA 0.466 58.518 58.100 -0.080 0.000 1.512 82 Y CB 0.559 38.958 38.460 -0.101 0.000 1.249 82 Y HN 0.619 nan 8.280 nan 0.000 0.549 83 S N 3.229 118.982 115.700 0.088 0.000 2.387 83 S HA -0.312 4.159 4.470 0.001 0.000 0.230 83 S C 2.033 176.650 174.600 0.029 0.000 1.035 83 S CA 1.784 60.020 58.200 0.061 0.000 1.014 83 S CB -0.290 62.954 63.200 0.072 0.000 0.836 83 S HN 0.802 nan 8.310 nan 0.000 0.466 84 R N 1.898 122.413 120.500 0.024 0.000 2.103 84 R HA -0.135 4.205 4.340 0.001 0.000 0.242 84 R C 1.363 177.602 176.300 -0.102 0.000 1.142 84 R CA 1.877 57.952 56.100 -0.042 0.000 0.960 84 R CB -0.711 29.553 30.300 -0.060 0.000 0.858 84 R HN 0.197 nan 8.270 nan 0.000 0.439 85 D N 1.209 121.568 120.400 -0.068 0.000 2.075 85 D HA -0.104 4.537 4.640 0.001 0.000 0.196 85 D C 0.849 177.015 176.300 -0.222 0.000 0.985 85 D CA 1.023 54.948 54.000 -0.125 0.000 0.834 85 D CB -0.679 40.119 40.800 -0.003 0.000 0.987 85 D HN 0.286 nan 8.370 nan 0.000 0.452 86 C N 0.301 119.565 119.300 -0.060 0.000 2.745 86 C HA -0.119 4.341 4.460 0.001 0.000 0.402 86 C C 1.336 176.292 174.990 -0.057 0.000 1.261 86 C CA -0.236 58.805 59.018 0.038 0.000 1.908 86 C CB -0.774 27.021 27.740 0.092 0.000 2.707 86 C HN 0.207 nan 8.230 nan 0.000 0.672 87 F N 2.645 122.603 119.950 0.013 0.000 2.641 87 F HA 0.223 4.750 4.527 0.001 0.000 0.302 87 F C 1.527 177.329 175.800 0.004 0.000 1.098 87 F CA -0.345 57.659 58.000 0.006 0.000 1.318 87 F CB -0.761 38.242 39.000 0.004 0.000 1.035 87 F HN 0.768 nan 8.300 nan 0.000 0.551 88 C N 0.267 119.654 119.300 0.145 0.000 2.459 88 C HA 0.533 4.993 4.460 0.001 0.000 0.374 88 C C 0.514 175.523 174.990 0.032 0.000 1.241 88 C CA -1.080 57.987 59.018 0.082 0.000 2.352 88 C CB 0.754 28.535 27.740 0.070 0.000 2.490 88 C HN 0.495 nan 8.230 nan 0.000 0.583 89 E N 1.939 122.143 120.200 0.007 0.000 2.313 89 E HA 0.174 4.525 4.350 0.001 0.000 0.276 89 E C 0.143 176.691 176.600 -0.088 0.000 1.031 89 E CA 0.287 56.668 56.400 -0.032 0.000 0.857 89 E CB 0.721 30.404 29.700 -0.028 0.000 1.040 89 E HN 0.879 nan 8.360 nan 0.000 0.408 90 D N 1.262 121.585 120.400 -0.128 0.000 4.259 90 D HA -0.237 4.403 4.640 0.001 0.000 0.150 90 D C -0.214 175.970 176.300 -0.193 0.000 0.731 90 D CA 1.947 55.783 54.000 -0.273 0.000 1.138 90 D CB -1.065 39.406 40.800 -0.548 0.000 0.540 90 D HN 0.768 nan 8.370 nan 0.000 0.507 91 H N -0.058 119.026 119.070 0.023 0.000 2.508 91 H HA 0.630 5.188 4.556 0.005 0.000 0.344 91 H C 0.675 176.019 175.328 0.025 0.000 1.192 91 H CA 0.173 56.234 56.048 0.023 0.000 1.290 91 H CB 1.199 30.973 29.762 0.020 0.000 1.571 91 H HN 0.727 nan 8.280 nan 0.000 0.555 92 C N -0.201 119.198 119.300 0.164 0.000 3.312 92 C HA 0.194 4.654 4.460 0.001 0.000 0.332 92 C C 0.933 175.968 174.990 0.075 0.000 1.340 92 C CA -0.787 58.293 59.018 0.104 0.000 1.265 92 C CB 1.186 28.974 27.740 0.079 0.000 1.563 92 C HN 0.770 nan 8.230 nan 0.000 0.471 93 D N 0.614 121.045 120.400 0.051 0.000 2.218 93 D HA -0.117 4.524 4.640 0.001 0.000 0.204 93 D C 1.647 177.961 176.300 0.024 0.000 0.976 93 D CA 1.464 55.481 54.000 0.028 0.000 0.853 93 D CB 0.043 40.855 40.800 0.021 0.000 0.939 93 D HN 0.669 nan 8.370 nan 0.000 0.481 94 K N 0.085 120.506 120.400 0.035 0.000 2.283 94 K HA -0.075 4.245 4.320 0.001 0.000 0.202 94 K C 2.264 178.881 176.600 0.029 0.000 1.048 94 K CA 1.090 57.397 56.287 0.033 0.000 0.948 94 K CB 0.116 32.645 32.500 0.048 0.000 0.742 94 K HN 0.347 nan 8.250 nan 0.000 0.458 95 C N -1.553 117.769 119.300 0.037 0.000 2.478 95 C HA 0.211 4.671 4.460 0.001 0.000 0.397 95 C C 1.068 176.068 174.990 0.016 0.000 1.360 95 C CA -0.439 58.596 59.018 0.029 0.000 2.191 95 C CB -0.216 27.557 27.740 0.054 0.000 2.654 95 C HN 0.168 nan 8.230 nan 0.000 0.548 96 S N 0.814 116.532 115.700 0.031 0.000 2.473 96 S HA 0.747 5.217 4.470 0.001 0.000 0.307 96 S C -1.067 173.516 174.600 -0.028 0.000 1.094 96 S CA -0.327 57.878 58.200 0.008 0.000 1.070 96 S CB 1.667 64.889 63.200 0.036 0.000 1.019 96 S HN 0.355 nan 8.310 nan 0.000 0.480 97 V N 4.067 123.950 119.914 -0.052 0.000 2.350 97 V HA 0.368 4.488 4.120 0.001 0.000 0.276 97 V C 0.275 176.313 176.094 -0.093 0.000 1.028 97 V CA -0.607 61.652 62.300 -0.068 0.000 0.860 97 V CB 1.173 32.950 31.823 -0.077 0.000 0.990 97 V HN 0.878 nan 8.190 nan 0.000 0.453 98 V N 6.105 125.961 119.914 -0.097 0.000 3.214 98 V HA 0.504 4.625 4.120 0.001 0.000 0.306 98 V C -0.177 175.873 176.094 -0.073 0.000 1.078 98 V CA -0.463 61.771 62.300 -0.109 0.000 1.077 98 V CB 1.674 33.433 31.823 -0.107 0.000 1.121 98 V HN 0.512 nan 8.190 nan 0.000 0.468 99 L N 1.065 122.251 121.223 -0.061 0.000 2.549 99 L HA 0.436 4.776 4.340 0.001 0.000 0.259 99 L C -0.443 176.412 176.870 -0.024 0.000 0.934 99 L CA -0.047 54.770 54.840 -0.038 0.000 0.865 99 L CB 2.054 44.089 42.059 -0.039 0.000 1.352 99 L HN 0.688 nan 8.230 nan 0.000 0.410 100 T N 3.575 118.123 114.554 -0.009 0.000 2.823 100 T HA 0.721 5.071 4.350 0.001 0.000 0.279 100 T C -0.828 173.879 174.700 0.011 0.000 0.998 100 T CA -0.386 61.715 62.100 0.001 0.000 0.994 100 T CB 2.002 70.873 68.868 0.005 0.000 0.960 100 T HN 0.342 nan 8.240 nan 0.000 0.448 101 L N 3.636 124.868 121.223 0.014 0.000 2.376 101 L HA 0.497 4.838 4.340 0.001 0.000 0.275 101 L C -1.087 175.801 176.870 0.030 0.000 0.987 101 L CA -0.173 54.682 54.840 0.025 0.000 0.828 101 L CB 1.588 43.661 42.059 0.023 0.000 1.249 101 L HN 0.621 nan 8.230 nan 0.000 0.409 102 Q N 4.369 124.193 119.800 0.040 0.000 2.310 102 Q HA 0.879 5.219 4.340 0.001 0.000 0.270 102 Q C -1.192 174.852 176.000 0.073 0.000 1.025 102 Q CA -0.703 55.130 55.803 0.051 0.000 0.772 102 Q CB 2.370 31.134 28.738 0.044 0.000 1.253 102 Q HN 0.759 nan 8.270 nan 0.000 0.450 103 A N 2.363 125.238 122.820 0.092 0.000 2.475 103 A HA 0.874 5.194 4.320 0.001 0.000 0.301 103 A C -1.890 175.815 177.584 0.201 0.000 1.059 103 A CA -0.565 51.542 52.037 0.117 0.000 0.710 103 A CB 1.438 20.483 19.000 0.076 0.000 1.288 103 A HN 0.613 nan 8.150 nan 0.000 0.408 104 F N 1.223 121.180 119.950 0.011 0.000 2.605 104 F HA 0.592 5.120 4.527 0.001 0.000 0.320 104 F C 0.393 176.198 175.800 0.008 0.000 1.159 104 F CA -0.451 57.553 58.000 0.007 0.000 0.999 104 F CB 1.253 40.258 39.000 0.007 0.000 1.258 104 F HN 0.935 nan 8.300 nan 0.000 0.464 105 G N 4.000 112.529 108.800 -0.451 0.000 2.195 105 G HA2 0.139 4.100 3.960 0.001 0.000 0.264 105 G HA3 0.139 4.100 3.960 0.001 0.000 0.264 105 G C 0.201 174.504 174.900 -0.996 0.000 1.148 105 G CA 0.180 44.956 45.100 -0.540 0.000 1.023 105 G HN 0.875 nan 8.290 nan 0.000 0.429 106 E N 0.638 120.501 120.200 -0.562 0.000 2.465 106 E HA 0.132 4.483 4.350 0.001 0.000 0.209 106 E C 1.131 177.590 176.600 -0.235 0.000 0.951 106 E CA 0.270 56.409 56.400 -0.435 0.000 0.997 106 E CB 0.561 30.129 29.700 -0.221 0.000 1.025 106 E HN 0.537 nan 8.360 nan 0.000 0.500 107 S N -0.833 114.752 115.700 -0.193 0.000 2.600 107 S HA 0.365 4.835 4.470 0.001 0.000 0.300 107 S C 0.667 175.210 174.600 -0.094 0.000 1.087 107 S CA -0.811 57.322 58.200 -0.111 0.000 0.965 107 S CB 1.758 64.912 63.200 -0.075 0.000 1.089 107 S HN -0.045 nan 8.310 nan 0.000 0.496 108 E N 1.685 121.848 120.200 -0.062 0.000 2.051 108 E HA -0.080 4.271 4.350 0.001 0.000 0.192 108 E C 0.838 177.413 176.600 -0.041 0.000 0.991 108 E CA 1.332 57.704 56.400 -0.047 0.000 0.799 108 E CB -0.167 29.514 29.700 -0.032 0.000 0.748 108 E HN 0.642 nan 8.360 nan 0.000 0.449 109 S N 0.618 116.297 115.700 -0.035 0.000 2.701 109 S HA 0.071 4.542 4.470 0.001 0.000 0.317 109 S C -0.466 174.119 174.600 -0.025 0.000 1.149 109 S CA 0.284 58.470 58.200 -0.024 0.000 1.052 109 S CB -0.829 62.362 63.200 -0.015 0.000 1.257 109 S HN 0.319 nan 8.310 nan 0.000 0.532 110 T N 5.292 119.828 114.554 -0.029 0.000 2.270 110 T HA -0.175 4.175 4.350 0.001 0.000 0.316 110 T C 0.132 174.817 174.700 -0.025 0.000 1.081 110 T CA 0.945 63.026 62.100 -0.031 0.000 3.303 110 T CB -0.974 67.878 68.868 -0.027 0.000 0.833 110 T HN 0.736 nan 8.240 nan 0.000 0.294 111 T N 7.239 121.771 114.554 -0.038 0.000 2.794 111 T HA 0.321 4.671 4.350 0.001 0.000 0.296 111 T C 0.743 175.428 174.700 -0.024 0.000 0.949 111 T CA -0.753 61.333 62.100 -0.023 0.000 1.101 111 T CB 0.668 69.507 68.868 -0.048 0.000 0.905 111 T HN 0.719 nan 8.240 nan 0.000 0.516 112 N N 1.069 119.767 118.700 -0.003 0.000 2.322 112 N HA 0.526 5.267 4.740 0.001 0.000 0.270 112 N C -0.906 174.570 175.510 -0.058 0.000 1.286 112 N CA -0.777 52.215 53.050 -0.096 0.000 0.948 112 N CB 0.533 38.869 38.487 -0.251 0.000 1.164 112 N HN 0.334 nan 8.380 nan 0.000 0.551 113 V N 1.026 120.856 119.914 -0.140 0.000 2.445 113 V HA 0.262 4.382 4.120 0.001 0.000 0.283 113 V C -1.180 174.851 176.094 -0.104 0.000 1.014 113 V CA -0.622 61.655 62.300 -0.039 0.000 0.852 113 V CB -0.266 31.545 31.823 -0.020 0.000 1.021 113 V HN 0.526 nan 8.190 nan 0.000 0.435 114 Y N 1.894 122.202 120.300 0.013 0.000 2.282 114 Y HA 0.217 4.768 4.550 0.001 0.000 0.335 114 Y C 2.020 177.928 175.900 0.013 0.000 1.335 114 Y CA 0.655 58.762 58.100 0.013 0.000 1.529 114 Y CB 0.965 39.431 38.460 0.010 0.000 1.429 114 Y HN 0.636 nan 8.280 nan 0.000 0.563 115 S N -0.022 115.790 115.700 0.187 0.000 2.522 115 S HA -0.116 4.354 4.470 0.001 0.000 0.227 115 S C 1.648 176.304 174.600 0.092 0.000 0.986 115 S CA 0.753 59.013 58.200 0.100 0.000 0.929 115 S CB -0.238 63.006 63.200 0.074 0.000 0.769 115 S HN 0.711 nan 8.310 nan 0.000 0.529 116 K N 2.627 123.093 120.400 0.112 0.000 2.365 116 K HA -0.094 4.226 4.320 0.001 0.000 0.199 116 K C 0.283 176.922 176.600 0.064 0.000 1.045 116 K CA 1.360 57.690 56.287 0.070 0.000 0.962 116 K CB -0.490 32.032 32.500 0.037 0.000 0.759 116 K HN 0.632 nan 8.250 nan 0.000 0.469 117 D N 1.358 121.805 120.400 0.079 0.000 2.587 117 D HA 0.069 4.709 4.640 0.001 0.000 0.233 117 D C 0.041 176.373 176.300 0.053 0.000 1.213 117 D CA -0.364 53.674 54.000 0.063 0.000 0.827 117 D CB -0.235 40.606 40.800 0.069 0.000 1.006 117 D HN 0.099 nan 8.370 nan 0.000 0.490 118 L N 0.976 122.228 121.223 0.048 0.000 2.319 118 L HA 0.180 4.521 4.340 0.001 0.000 0.280 118 L C -0.120 176.771 176.870 0.036 0.000 1.099 118 L CA -0.546 54.314 54.840 0.034 0.000 0.828 118 L CB 1.648 43.722 42.059 0.026 0.000 1.150 118 L HN -0.142 nan 8.230 nan 0.000 0.442 119 V N 5.108 125.038 119.914 0.027 0.000 2.370 119 V HA 0.297 4.417 4.120 0.001 0.000 0.283 119 V C 0.502 176.605 176.094 0.015 0.000 1.023 119 V CA -0.773 61.543 62.300 0.028 0.000 0.857 119 V CB 1.361 33.199 31.823 0.025 0.000 0.985 119 V HN 0.425 nan 8.190 nan 0.000 0.443 120 I N 4.911 125.492 120.570 0.019 0.000 2.710 120 I HA 0.077 4.248 4.170 0.001 0.000 0.286 120 I C 0.948 177.065 176.117 0.000 0.000 1.181 120 I CA 0.530 61.828 61.300 -0.004 0.000 1.430 120 I CB 0.785 38.783 38.000 -0.004 0.000 1.367 120 I HN 0.388 nan 8.210 nan 0.000 0.577 121 V N 3.615 123.521 119.914 -0.013 0.000 3.539 121 V HA -0.007 4.113 4.120 0.001 0.000 0.262 121 V C 1.067 177.156 176.094 -0.007 0.000 1.381 121 V CA 0.463 62.760 62.300 -0.006 0.000 1.060 121 V CB 0.588 32.406 31.823 -0.008 0.000 0.842 121 V HN 0.897 nan 8.190 nan 0.000 0.445 122 S N 0.619 116.308 115.700 -0.018 0.000 2.681 122 S HA 0.302 4.773 4.470 0.001 0.000 0.270 122 S C -0.064 174.530 174.600 -0.008 0.000 1.209 122 S CA -0.277 57.915 58.200 -0.015 0.000 0.988 122 S CB 0.831 64.015 63.200 -0.027 0.000 1.006 122 S HN 0.326 nan 8.310 nan 0.000 0.558 123 N N 0.924 119.623 118.700 -0.002 0.000 2.416 123 N HA 0.113 4.853 4.740 0.001 0.000 0.265 123 N C 0.757 176.265 175.510 -0.004 0.000 1.195 123 N CA -0.189 52.862 53.050 0.002 0.000 0.943 123 N CB 0.008 38.499 38.487 0.008 0.000 1.115 123 N HN 0.595 nan 8.380 nan 0.000 0.481 124 L N 3.700 124.922 121.223 -0.001 0.000 2.395 124 L HA 0.065 4.405 4.340 0.001 0.000 0.218 124 L C 1.056 177.929 176.870 0.005 0.000 1.130 124 L CA 0.758 55.596 54.840 -0.004 0.000 0.826 124 L CB -0.776 41.291 42.059 0.013 0.000 0.941 124 L HN 0.866 nan 8.230 nan 0.000 0.451 125 M N -0.815 118.791 119.600 0.008 0.000 2.763 125 M HA -0.342 4.139 4.480 0.001 0.000 0.178 125 M C 1.198 177.505 176.300 0.012 0.000 0.620 125 M CA 0.747 56.052 55.300 0.009 0.000 0.594 125 M CB -1.775 30.829 32.600 0.007 0.000 2.167 125 M HN 0.487 nan 8.290 nan 0.000 0.512 126 G N 0.119 108.930 108.800 0.018 0.000 2.358 126 G HA2 -0.300 3.660 3.960 0.001 0.000 0.224 126 G HA3 -0.300 3.660 3.960 0.001 0.000 0.224 126 G C 0.140 175.057 174.900 0.028 0.000 1.073 126 G CA 0.309 45.422 45.100 0.022 0.000 0.635 126 G HN 0.702 nan 8.290 nan 0.000 0.509 127 R N 0.923 121.435 120.500 0.021 0.000 2.863 127 R HA 0.378 4.718 4.340 0.001 0.000 0.273 127 R C -0.244 176.080 176.300 0.040 0.000 1.057 127 R CA 0.363 56.475 56.100 0.021 0.000 1.191 127 R CB 0.122 30.426 30.300 0.007 0.000 1.104 127 R HN 0.218 nan 8.270 nan 0.000 0.519 128 N N 0.355 119.081 118.700 0.043 0.000 2.462 128 N HA 0.360 5.101 4.740 0.001 0.000 0.242 128 N C -1.541 173.995 175.510 0.042 0.000 1.010 128 N CA -0.418 52.681 53.050 0.082 0.000 0.939 128 N CB 0.334 38.868 38.487 0.078 0.000 1.127 128 N HN 0.558 nan 8.380 nan 0.000 0.509 129 I N 0.324 120.884 120.570 -0.017 0.000 3.093 129 I HA 0.374 4.545 4.170 0.001 0.000 0.308 129 I C 0.726 176.620 176.117 -0.372 0.000 1.303 129 I CA -0.629 60.595 61.300 -0.127 0.000 0.975 129 I CB 1.996 39.934 38.000 -0.102 0.000 1.286 129 I HN 0.550 nan 8.210 nan 0.000 0.459 130 G N 2.086 110.744 108.800 -0.236 0.000 2.309 130 G HA2 -0.233 3.728 3.960 0.001 0.000 0.286 130 G HA3 -0.233 3.728 3.960 0.001 0.000 0.286 130 G C 0.016 174.730 174.900 -0.309 0.000 1.002 130 G CA 0.255 45.209 45.100 -0.244 0.000 0.786 130 G HN 0.611 nan 8.290 nan 0.000 0.511 131 H N 0.527 119.597 119.070 -0.000 0.000 2.652 131 H HA 0.261 4.818 4.556 0.002 0.000 0.298 131 H C -2.156 173.173 175.328 0.002 0.000 1.076 131 H CA -2.141 53.907 56.048 0.001 0.000 1.360 131 H CB 1.040 30.803 29.762 0.002 0.000 1.421 131 H HN 0.132 nan 8.280 nan 0.000 0.464 132 P HA -0.084 nan 4.420 nan 0.000 0.253 132 P C 0.205 177.548 177.300 0.072 0.000 1.170 132 P CA 0.155 63.294 63.100 0.065 0.000 0.806 132 P CB -0.095 31.640 31.700 0.059 0.000 0.775 133 I N 5.566 126.169 120.570 0.056 0.000 2.664 133 I HA -0.051 4.120 4.170 0.001 0.000 0.284 133 I C 1.049 177.188 176.117 0.036 0.000 1.154 133 I CA 0.622 61.950 61.300 0.046 0.000 1.402 133 I CB -0.221 37.802 38.000 0.039 0.000 1.395 133 I HN 0.188 nan 8.210 nan 0.000 0.545 134 I N 7.155 127.742 120.570 0.028 0.000 2.304 134 I HA 0.211 4.381 4.170 0.001 0.000 0.291 134 I C 0.631 176.756 176.117 0.014 0.000 1.018 134 I CA -0.078 61.234 61.300 0.020 0.000 1.260 134 I CB 0.925 38.930 38.000 0.008 0.000 1.390 134 I HN 0.712 nan 8.210 nan 0.000 0.475 135 Q N 1.934 121.744 119.800 0.017 0.000 2.189 135 Q HA 0.079 4.420 4.340 0.001 0.000 0.223 135 Q C 0.016 176.023 176.000 0.012 0.000 0.828 135 Q CA -0.257 55.554 55.803 0.015 0.000 0.967 135 Q CB 0.731 29.480 28.738 0.019 0.000 1.139 135 Q HN 0.673 nan 8.270 nan 0.000 0.497 136 D N 0.992 121.400 120.400 0.012 0.000 2.506 136 D HA -0.097 4.544 4.640 0.001 0.000 0.234 136 D C 0.959 177.254 176.300 -0.009 0.000 1.143 136 D CA 0.609 54.613 54.000 0.006 0.000 0.871 136 D CB 0.895 41.697 40.800 0.003 0.000 1.190 136 D HN -0.067 nan 8.370 nan 0.000 0.459 137 K N 1.811 122.205 120.400 -0.010 0.000 1.967 137 K HA -0.187 4.133 4.320 0.001 0.000 0.212 137 K C 1.313 177.892 176.600 -0.034 0.000 1.044 137 K CA 1.335 57.612 56.287 -0.017 0.000 0.942 137 K CB -0.033 32.460 32.500 -0.011 0.000 0.726 137 K HN 0.480 nan 8.250 nan 0.000 0.440 138 E N -0.365 119.806 120.200 -0.049 0.000 2.501 138 E HA -0.010 4.340 4.350 0.001 0.000 0.203 138 E C 0.661 177.199 176.600 -0.103 0.000 1.072 138 E CA 0.811 57.163 56.400 -0.078 0.000 0.885 138 E CB -0.253 29.386 29.700 -0.103 0.000 0.813 138 E HN 0.623 nan 8.360 nan 0.000 0.556 139 G N 1.761 110.512 108.800 -0.082 0.000 2.291 139 G HA2 -0.289 3.671 3.960 0.001 0.000 0.271 139 G HA3 -0.289 3.671 3.960 0.001 0.000 0.271 139 G C -0.307 174.532 174.900 -0.102 0.000 1.099 139 G CA 0.158 45.214 45.100 -0.073 0.000 0.919 139 G HN 0.502 nan 8.290 nan 0.000 0.496 140 N N -0.405 118.225 118.700 -0.116 0.000 2.639 140 N HA 0.356 5.096 4.740 0.001 0.000 0.265 140 N C 0.628 176.175 175.510 0.061 0.000 1.689 140 N CA -0.342 52.637 53.050 -0.119 0.000 0.813 140 N CB 0.638 38.834 38.487 -0.485 0.000 1.353 140 N HN 0.671 nan 8.380 nan 0.000 0.510 141 G N 0.634 109.474 108.800 0.068 0.000 2.474 141 G HA2 0.300 4.261 3.960 0.001 0.000 0.233 141 G HA3 0.300 4.261 3.960 0.001 0.000 0.233 141 G C 0.533 175.520 174.900 0.144 0.000 1.278 141 G CA 0.202 45.361 45.100 0.097 0.000 0.861 141 G HN 0.485 nan 8.290 nan 0.000 0.567 142 V N 1.876 121.865 119.914 0.125 0.000 3.548 142 V HA -0.181 3.939 4.120 0.001 0.000 0.496 142 V C 0.211 176.349 176.094 0.073 0.000 0.682 142 V CA -0.484 61.865 62.300 0.083 0.000 2.033 142 V CB -0.995 30.855 31.823 0.045 0.000 2.463 142 V HN 0.916 nan 8.190 nan 0.000 0.506 143 L N 6.595 127.812 121.223 -0.011 0.000 2.418 143 L HA 0.278 4.619 4.340 0.001 0.000 0.274 143 L C 1.036 177.851 176.870 -0.093 0.000 1.135 143 L CA 0.365 55.100 54.840 -0.174 0.000 0.870 143 L CB 0.624 42.587 42.059 -0.160 0.000 1.154 143 L HN 0.566 nan 8.230 nan 0.000 0.462 144 I N 4.389 124.896 120.570 -0.105 0.000 2.479 144 I HA -0.039 4.132 4.170 0.001 0.000 0.226 144 I C 1.030 177.128 176.117 -0.032 0.000 1.060 144 I CA 0.817 62.095 61.300 -0.036 0.000 1.380 144 I CB -0.725 37.264 38.000 -0.017 0.000 1.192 144 I HN 0.749 nan 8.210 nan 0.000 0.411 145 C N -0.088 119.178 119.300 -0.057 0.000 3.213 145 C HA 0.647 5.107 4.460 0.001 0.000 0.319 145 C C -0.391 174.543 174.990 -0.095 0.000 1.386 145 C CA -1.084 57.902 59.018 -0.053 0.000 1.494 145 C CB 2.080 29.809 27.740 -0.017 0.000 1.905 145 C HN 0.375 nan 8.230 nan 0.000 0.456 146 K N 0.826 121.177 120.400 -0.083 0.000 2.156 146 K HA 0.775 5.095 4.320 0.001 0.000 0.250 146 K C -1.010 175.557 176.600 -0.055 0.000 0.955 146 K CA -0.487 55.751 56.287 -0.081 0.000 0.855 146 K CB 1.417 33.869 32.500 -0.080 0.000 1.101 146 K HN 0.507 nan 8.250 nan 0.000 0.434 147 L N 1.881 123.076 121.223 -0.047 0.000 2.323 147 L HA 0.485 4.826 4.340 0.001 0.000 0.265 147 L C 0.716 177.560 176.870 -0.043 0.000 1.012 147 L CA -0.755 54.065 54.840 -0.034 0.000 0.820 147 L CB 1.655 43.701 42.059 -0.021 0.000 1.334 147 L HN 0.642 nan 8.230 nan 0.000 0.427 148 R N 0.669 121.146 120.500 -0.037 0.000 1.832 148 R HA 0.218 4.558 4.340 0.001 0.000 0.134 148 R C 1.245 177.504 176.300 -0.069 0.000 0.929 148 R CA -0.191 55.883 56.100 -0.043 0.000 1.715 148 R CB 0.251 30.535 30.300 -0.027 0.000 1.392 148 R HN 0.516 nan 8.270 nan 0.000 0.655 149 K N -0.532 119.831 120.400 -0.062 0.000 2.020 149 K HA 0.036 4.356 4.320 0.001 0.000 0.206 149 K C 1.141 177.661 176.600 -0.134 0.000 1.038 149 K CA 1.371 57.601 56.287 -0.095 0.000 0.947 149 K CB -0.333 32.132 32.500 -0.059 0.000 0.744 149 K HN 0.550 nan 8.250 nan 0.000 0.442 150 G N 2.247 111.031 108.800 -0.027 0.000 4.291 150 G HA2 0.169 4.129 3.960 0.001 0.000 0.304 150 G HA3 0.169 4.129 3.960 0.001 0.000 0.304 150 G C -0.634 174.399 174.900 0.222 0.000 1.264 150 G CA -0.327 44.833 45.100 0.100 0.000 1.039 150 G HN 0.264 nan 8.290 nan 0.000 0.578 151 Q N 0.666 120.561 119.800 0.158 0.000 2.342 151 Q HA 0.491 4.831 4.340 0.001 0.000 0.267 151 Q C -0.641 175.531 176.000 0.286 0.000 1.038 151 Q CA -0.711 55.196 55.803 0.174 0.000 0.832 151 Q CB 2.238 31.017 28.738 0.069 0.000 1.323 151 Q HN 0.629 nan 8.270 nan 0.000 0.448 152 E N 1.636 121.979 120.200 0.238 0.000 2.378 152 E HA 0.763 5.113 4.350 0.001 0.000 0.265 152 E C -1.463 175.200 176.600 0.105 0.000 0.932 152 E CA -1.136 55.399 56.400 0.224 0.000 0.795 152 E CB 1.959 31.738 29.700 0.132 0.000 1.296 152 E HN 0.351 nan 8.360 nan 0.000 0.438 153 L N 0.974 122.249 121.223 0.087 0.000 2.580 153 L HA 0.498 4.839 4.340 0.001 0.000 0.266 153 L C -1.778 175.118 176.870 0.044 0.000 0.955 153 L CA -0.175 54.696 54.840 0.052 0.000 0.886 153 L CB 1.775 43.863 42.059 0.047 0.000 1.263 153 L HN 0.702 nan 8.230 nan 0.000 0.406 154 K N 4.933 125.350 120.400 0.027 0.000 2.427 154 K HA 0.923 5.243 4.320 0.001 0.000 0.252 154 K C -1.795 174.815 176.600 0.016 0.000 0.931 154 K CA -0.571 55.728 56.287 0.020 0.000 0.793 154 K CB 1.504 34.008 32.500 0.006 0.000 1.211 154 K HN 0.599 nan 8.250 nan 0.000 0.426 155 L N -0.961 120.271 121.223 0.015 0.000 3.079 155 L HA 0.543 4.883 4.340 0.001 0.000 0.278 155 L C -1.175 175.698 176.870 0.005 0.000 1.026 155 L CA -0.865 53.982 54.840 0.012 0.000 0.963 155 L CB 1.748 43.816 42.059 0.015 0.000 1.526 155 L HN 0.403 nan 8.230 nan 0.000 0.397 156 T N 0.186 114.740 114.554 0.001 0.000 2.812 156 T HA 0.665 5.016 4.350 0.001 0.000 0.282 156 T C -0.975 173.710 174.700 -0.024 0.000 0.990 156 T CA -0.220 61.873 62.100 -0.012 0.000 0.960 156 T CB 0.871 69.733 68.868 -0.010 0.000 0.948 156 T HN 0.731 nan 8.240 nan 0.000 0.438 157 C N 3.230 122.506 119.300 -0.040 0.000 2.376 157 C HA 0.712 5.172 4.460 0.001 0.000 0.335 157 C C 0.386 175.324 174.990 -0.088 0.000 1.229 157 C CA -0.800 58.187 59.018 -0.052 0.000 1.867 157 C CB 0.724 28.437 27.740 -0.046 0.000 2.319 157 C HN 0.660 nan 8.230 nan 0.000 0.515 158 V N 2.974 122.827 119.914 -0.101 0.000 2.313 158 V HA 0.396 4.517 4.120 0.001 0.000 0.262 158 V C 0.720 176.769 176.094 -0.075 0.000 1.011 158 V CA -0.147 62.052 62.300 -0.169 0.000 0.858 158 V CB 0.198 31.807 31.823 -0.357 0.000 1.104 158 V HN 1.071 nan 8.190 nan 0.000 0.456 159 A N 4.044 126.833 122.820 -0.051 0.000 2.511 159 A HA 0.538 4.858 4.320 0.001 0.000 0.242 159 A C 0.299 177.907 177.584 0.040 0.000 1.069 159 A CA 0.450 52.490 52.037 0.005 0.000 0.763 159 A CB 0.310 19.301 19.000 -0.015 0.000 1.001 159 A HN 0.731 nan 8.150 nan 0.000 0.498 160 K N 0.697 121.176 120.400 0.132 0.000 2.378 160 K HA 0.440 4.760 4.320 0.001 0.000 0.244 160 K C -0.570 176.064 176.600 0.057 0.000 1.039 160 K CA -0.926 55.422 56.287 0.102 0.000 0.863 160 K CB 1.901 34.487 32.500 0.142 0.000 1.326 160 K HN 0.675 nan 8.250 nan 0.000 0.460 161 K N 0.653 120.965 120.400 -0.147 0.000 2.297 161 K HA 0.387 4.708 4.320 0.001 0.000 0.286 161 K C -0.675 175.505 176.600 -0.700 0.000 1.053 161 K CA -0.225 55.827 56.287 -0.392 0.000 0.940 161 K CB 0.726 32.867 32.500 -0.598 0.000 1.019 161 K HN 0.748 nan 8.250 nan 0.000 0.475 162 G N 3.148 111.300 108.800 -1.081 0.000 2.695 162 G HA2 0.615 4.575 3.960 0.001 0.000 0.290 162 G HA3 0.615 4.575 3.960 0.001 0.000 0.290 162 G C -1.592 172.779 174.900 -0.882 0.000 1.410 162 G CA -0.921 43.061 45.100 -1.863 0.000 0.844 162 G HN 0.525 nan 8.290 nan 0.000 0.478 163 I N -0.487 119.812 120.570 -0.452 0.000 2.647 163 I HA 0.624 4.794 4.170 0.001 0.000 0.295 163 I C 1.221 177.461 176.117 0.205 0.000 1.078 163 I CA -0.870 60.425 61.300 -0.007 0.000 1.048 163 I CB 1.802 39.809 38.000 0.011 0.000 1.239 163 I HN 0.629 nan 8.210 nan 0.000 0.421 164 A N 3.637 126.593 122.820 0.227 0.000 1.986 164 A HA -0.166 4.154 4.320 0.001 0.000 0.220 164 A C 2.012 179.716 177.584 0.200 0.000 1.171 164 A CA 1.602 53.788 52.037 0.247 0.000 0.640 164 A CB -0.603 18.499 19.000 0.169 0.000 0.811 164 A HN 0.818 nan 8.150 nan 0.000 0.451 165 K N -0.901 119.582 120.400 0.139 0.000 2.218 165 K HA -0.172 4.148 4.320 0.001 0.000 0.205 165 K C 1.705 178.387 176.600 0.136 0.000 1.046 165 K CA 1.449 57.798 56.287 0.103 0.000 0.933 165 K CB -0.018 32.519 32.500 0.061 0.000 0.728 165 K HN 0.517 nan 8.250 nan 0.000 0.454 166 E N -0.570 119.758 120.200 0.213 0.000 2.452 166 E HA 0.005 4.356 4.350 0.001 0.000 0.197 166 E C -0.674 176.229 176.600 0.505 0.000 1.022 166 E CA 0.248 56.819 56.400 0.284 0.000 0.890 166 E CB 0.492 30.303 29.700 0.184 0.000 0.918 166 E HN 0.305 nan 8.360 nan 0.000 0.496 167 H N -3.026 116.269 119.070 0.375 0.000 2.917 167 H HA 0.159 4.715 4.556 -0.000 0.000 0.272 167 H C -0.293 175.127 175.328 0.152 0.000 1.228 167 H CA 0.260 56.437 56.048 0.215 0.000 1.614 167 H CB 0.374 30.187 29.762 0.084 0.000 1.959 167 H HN -0.095 nan 8.280 nan 0.000 0.500 168 A N 3.886 126.958 122.820 0.419 0.000 2.172 168 A HA -0.118 4.202 4.320 0.001 0.000 0.216 168 A C 1.993 179.690 177.584 0.188 0.000 1.154 168 A CA 1.228 53.422 52.037 0.261 0.000 0.701 168 A CB -0.499 18.575 19.000 0.125 0.000 0.789 168 A HN 0.702 nan 8.150 nan 0.000 0.465 169 K N -1.667 118.791 120.400 0.097 0.000 2.209 169 K HA -0.158 4.163 4.320 0.001 0.000 0.204 169 K C 1.267 177.722 176.600 -0.241 0.000 1.048 169 K CA 1.168 57.251 56.287 -0.339 0.000 0.940 169 K CB -0.225 31.723 32.500 -0.921 0.000 0.729 169 K HN 0.581 nan 8.250 nan 0.000 0.451 170 W N 2.545 123.833 121.300 -0.019 0.000 3.256 170 W HA 0.266 4.925 4.660 -0.002 0.000 0.269 170 W C 0.501 177.026 176.519 0.010 0.000 1.310 170 W CA -0.025 57.310 57.345 -0.015 0.000 1.673 170 W CB -0.445 29.017 29.460 0.002 0.000 1.115 170 W HN 0.127 nan 8.180 nan 0.000 0.686 171 G N 2.343 111.264 108.800 0.203 0.000 2.380 171 G HA2 0.157 4.118 3.960 0.001 0.000 0.242 171 G HA3 0.157 4.118 3.960 0.001 0.000 0.242 171 G C -1.972 172.987 174.900 0.099 0.000 1.298 171 G CA -0.357 44.824 45.100 0.135 0.000 0.878 171 G HN -0.080 nan 8.290 nan 0.000 0.542 172 P HA 0.328 nan 4.420 nan 0.000 0.289 172 P C 0.487 177.823 177.300 0.061 0.000 1.599 172 P CA 0.100 63.241 63.100 0.068 0.000 1.239 172 P CB 1.400 33.139 31.700 0.066 0.000 1.581 173 A N -0.674 122.184 122.820 0.064 0.000 2.287 173 A HA 0.675 4.995 4.320 0.001 0.000 0.214 173 A C 1.455 179.074 177.584 0.058 0.000 1.228 173 A CA 0.977 53.052 52.037 0.064 0.000 0.939 173 A CB -0.396 18.646 19.000 0.071 0.000 0.992 173 A HN 0.181 nan 8.150 nan 0.000 0.502 174 A N -0.107 122.744 122.820 0.052 0.000 5.149 174 A HA -0.018 4.303 4.320 0.001 0.000 0.344 174 A C 1.097 178.711 177.584 0.049 0.000 1.715 174 A CA 2.095 54.159 52.037 0.046 0.000 0.700 174 A CB -1.790 17.235 19.000 0.041 0.000 1.461 174 A HN 2.274 nan 8.150 nan 0.000 0.399 175 A N -0.896 121.954 122.820 0.050 0.000 2.332 175 A HA 0.687 5.007 4.320 0.001 0.000 0.300 175 A C -0.482 177.139 177.584 0.061 0.000 1.153 175 A CA -0.045 52.024 52.037 0.052 0.000 0.764 175 A CB 0.626 19.653 19.000 0.045 0.000 1.174 175 A HN 0.962 nan 8.150 nan 0.000 0.467 176 I N 2.863 123.477 120.570 0.074 0.000 2.312 176 I HA 0.206 4.376 4.170 0.001 0.000 0.290 176 I C 0.039 176.227 176.117 0.117 0.000 1.008 176 I CA -0.045 61.310 61.300 0.091 0.000 1.226 176 I CB 1.403 39.469 38.000 0.111 0.000 1.371 176 I HN 0.698 nan 8.210 nan 0.000 0.468 177 E N 6.711 126.971 120.200 0.100 0.000 2.313 177 E HA 0.436 4.786 4.350 0.001 0.000 0.272 177 E C -1.019 175.698 176.600 0.195 0.000 1.038 177 E CA -0.516 55.962 56.400 0.130 0.000 0.863 177 E CB 2.038 31.785 29.700 0.078 0.000 1.060 177 E HN 0.457 nan 8.360 nan 0.000 0.402 178 F N 1.649 121.631 119.950 0.053 0.000 3.395 178 F HA 0.180 4.708 4.527 0.001 0.000 0.382 178 F C -1.201 174.698 175.800 0.165 0.000 1.264 178 F CA -0.310 57.751 58.000 0.102 0.000 1.277 178 F CB 0.977 40.032 39.000 0.092 0.000 1.780 178 F HN 0.416 nan 8.300 nan 0.000 0.691 179 E N 4.924 125.360 120.200 0.392 0.000 2.266 179 E HA 0.405 4.755 4.350 0.001 0.000 0.268 179 E C -1.914 174.946 176.600 0.432 0.000 0.879 179 E CA -0.991 55.624 56.400 0.359 0.000 0.762 179 E CB 2.336 32.116 29.700 0.133 0.000 1.199 179 E HN 0.549 nan 8.360 nan 0.000 0.422 180 Y N 1.643 122.106 120.300 0.271 0.000 2.332 180 Y HA 0.427 4.978 4.550 0.001 0.000 0.325 180 Y C -1.098 174.829 175.900 0.046 0.000 1.054 180 Y CA -1.272 56.935 58.100 0.178 0.000 1.119 180 Y CB 1.095 39.699 38.460 0.240 0.000 1.168 180 Y HN 0.574 nan 8.280 nan 0.000 0.439 181 D N 5.320 125.790 120.400 0.117 0.000 3.830 181 D HA -0.139 4.502 4.640 0.001 0.000 0.247 181 D C -1.990 174.273 176.300 -0.062 0.000 1.073 181 D CA 0.706 54.732 54.000 0.043 0.000 1.116 181 D CB 0.296 41.119 40.800 0.039 0.000 0.909 181 D HN 0.477 nan 8.370 nan 0.000 0.418 182 P HA -0.143 nan 4.420 nan 0.000 0.211 182 P C 0.644 177.808 177.300 -0.227 0.000 1.179 182 P CA 1.170 64.101 63.100 -0.282 0.000 0.910 182 P CB -0.228 31.168 31.700 -0.507 0.000 0.785 183 W N 0.750 122.025 121.300 -0.043 0.000 2.210 183 W HA 0.213 4.874 4.660 0.001 0.000 0.330 183 W C 0.928 177.441 176.519 -0.009 0.000 1.334 183 W CA -0.571 56.776 57.345 0.004 0.000 1.227 183 W CB -1.189 28.275 29.460 0.006 0.000 1.178 183 W HN -0.027 nan 8.180 nan 0.000 0.560 184 N N 3.311 122.135 118.700 0.206 0.000 3.178 184 N HA -0.036 4.705 4.740 0.001 0.000 0.300 184 N C 1.092 176.668 175.510 0.110 0.000 1.242 184 N CA 0.002 53.081 53.050 0.049 0.000 1.192 184 N CB -0.082 38.303 38.487 -0.171 0.000 1.463 184 N HN 0.569 nan 8.380 nan 0.000 0.539 185 K N -0.189 120.302 120.400 0.152 0.000 2.365 185 K HA 0.003 4.323 4.320 0.001 0.000 0.197 185 K C 1.051 177.779 176.600 0.214 0.000 1.042 185 K CA 0.417 56.799 56.287 0.159 0.000 0.987 185 K CB 0.126 32.683 32.500 0.096 0.000 0.779 185 K HN 0.105 nan 8.250 nan 0.000 0.484 186 L N 1.719 123.050 121.223 0.179 0.000 2.376 186 L HA 0.060 4.400 4.340 0.001 0.000 0.219 186 L C 0.027 177.183 176.870 0.477 0.000 1.133 186 L CA 1.112 56.115 54.840 0.272 0.000 0.816 186 L CB -0.512 41.571 42.059 0.040 0.000 0.933 186 L HN 0.203 nan 8.230 nan 0.000 0.449 187 K N -0.404 120.163 120.400 0.279 0.000 3.419 187 K HA -0.276 4.044 4.320 0.001 0.000 0.272 187 K C 0.641 177.330 176.600 0.148 0.000 0.973 187 K CA 0.444 56.801 56.287 0.118 0.000 0.749 187 K CB -1.689 30.788 32.500 -0.039 0.000 1.403 187 K HN 0.532 nan 8.250 nan 0.000 0.456 188 H N -1.048 118.007 119.070 -0.025 0.000 2.553 188 H HA 0.031 4.587 4.556 0.001 0.000 0.276 188 H C 0.731 176.011 175.328 -0.080 0.000 0.979 188 H CA 0.584 56.635 56.048 0.004 0.000 1.268 188 H CB 0.844 30.654 29.762 0.079 0.000 1.450 188 H HN 0.225 nan 8.280 nan 0.000 0.527 189 T N 0.144 114.650 114.554 -0.079 0.000 2.936 189 T HA 0.130 4.481 4.350 0.001 0.000 0.282 189 T C -0.379 174.161 174.700 -0.267 0.000 1.003 189 T CA -0.632 61.341 62.100 -0.212 0.000 1.005 189 T CB 2.102 70.742 68.868 -0.380 0.000 1.097 189 T HN 0.125 nan 8.240 nan 0.000 0.532 190 D N 0.557 120.829 120.400 -0.213 0.000 2.549 190 D HA 0.231 4.871 4.640 0.001 0.000 0.251 190 D C -1.043 175.222 176.300 -0.058 0.000 1.153 190 D CA -0.463 53.443 54.000 -0.157 0.000 0.861 190 D CB 0.680 41.446 40.800 -0.057 0.000 1.207 190 D HN 0.271 nan 8.370 nan 0.000 0.543 191 Y N 1.691 121.994 120.300 0.005 0.000 2.480 191 Y HA 0.122 4.672 4.550 0.001 0.000 0.338 191 Y C 0.370 176.428 175.900 0.264 0.000 1.220 191 Y CA -0.444 57.669 58.100 0.022 0.000 1.430 191 Y CB 0.463 38.868 38.460 -0.091 0.000 1.311 191 Y HN 0.358 nan 8.280 nan 0.000 0.575 192 W N 7.087 128.654 121.300 0.445 0.000 2.349 192 W HA 0.488 5.148 4.660 0.001 0.000 0.309 192 W C -1.443 175.308 176.519 0.387 0.000 1.083 192 W CA -0.769 56.727 57.345 0.251 0.000 1.224 192 W CB 0.346 29.965 29.460 0.266 0.000 1.256 192 W HN 0.465 nan 8.180 nan 0.000 0.461 193 Y N 2.196 122.465 120.300 -0.052 0.000 2.790 193 Y HA 0.638 5.189 4.550 0.001 0.000 0.323 193 Y C 0.265 175.865 175.900 -0.500 0.000 1.230 193 Y CA -1.413 56.629 58.100 -0.096 0.000 1.121 193 Y CB 1.181 39.683 38.460 0.071 0.000 1.328 193 Y HN 0.473 nan 8.280 nan 0.000 0.514 194 E N -1.170 119.080 120.200 0.084 0.000 2.441 194 E HA 0.133 4.483 4.350 0.001 0.000 0.207 194 E C 0.772 177.450 176.600 0.129 0.000 0.803 194 E CA 0.382 56.782 56.400 0.000 0.000 1.240 194 E CB 0.882 30.547 29.700 -0.059 0.000 1.233 194 E HN 0.778 nan 8.360 nan 0.000 0.590 195 Q N -0.535 119.321 119.800 0.092 0.000 2.570 195 Q HA 0.046 4.386 4.340 0.001 0.000 0.222 195 Q C 0.819 176.735 176.000 -0.141 0.000 0.769 195 Q CA 0.470 56.265 55.803 -0.014 0.000 0.934 195 Q CB 0.781 29.512 28.738 -0.012 0.000 1.309 195 Q HN -0.071 nan 8.270 nan 0.000 0.565 196 D N -0.890 119.457 120.400 -0.088 0.000 2.394 196 D HA 0.059 4.699 4.640 0.001 0.000 0.226 196 D C 0.936 177.165 176.300 -0.119 0.000 0.990 196 D CA 1.065 54.999 54.000 -0.111 0.000 0.902 196 D CB 0.552 41.336 40.800 -0.028 0.000 1.038 196 D HN 0.121 nan 8.370 nan 0.000 0.499 197 S N -1.313 114.420 115.700 0.056 0.000 1.891 197 S HA -0.393 4.078 4.470 0.001 0.000 0.224 197 S C 1.770 176.515 174.600 0.242 0.000 0.993 197 S CA 2.161 60.534 58.200 0.289 0.000 1.595 197 S CB -1.741 61.617 63.200 0.264 0.000 2.103 197 S HN 0.434 nan 8.310 nan 0.000 0.555 198 A N 0.789 123.677 122.820 0.114 0.000 1.841 198 A HA 0.065 4.385 4.320 0.001 0.000 0.214 198 A C 1.936 179.571 177.584 0.085 0.000 1.195 198 A CA 2.086 54.183 52.037 0.100 0.000 0.611 198 A CB -0.675 18.368 19.000 0.070 0.000 0.835 198 A HN 0.693 nan 8.150 nan 0.000 0.443 199 K N -0.676 119.756 120.400 0.054 0.000 2.288 199 K HA -0.055 4.266 4.320 0.001 0.000 0.201 199 K C 1.841 178.453 176.600 0.020 0.000 1.048 199 K CA 1.095 57.400 56.287 0.029 0.000 0.956 199 K CB -0.019 32.488 32.500 0.011 0.000 0.746 199 K HN 0.617 nan 8.250 nan 0.000 0.461 200 E N -0.932 119.297 120.200 0.049 0.000 2.285 200 E HA -0.070 4.281 4.350 0.001 0.000 0.194 200 E C -0.664 175.803 176.600 -0.221 0.000 0.997 200 E CA 0.396 56.772 56.400 -0.040 0.000 0.845 200 E CB 0.311 30.034 29.700 0.039 0.000 0.782 200 E HN 0.151 nan 8.360 nan 0.000 0.491 201 W N 0.765 121.998 121.300 -0.112 0.000 2.689 201 W HA 0.382 5.042 4.660 0.001 0.000 0.340 201 W C -2.319 174.103 176.519 -0.163 0.000 1.060 201 W CA -2.329 54.905 57.345 -0.184 0.000 1.218 201 W CB 0.735 29.957 29.460 -0.397 0.000 1.410 201 W HN -0.147 nan 8.180 nan 0.000 0.528 202 P HA 0.255 nan 4.420 nan 0.000 0.290 202 P C -1.206 176.059 177.300 -0.057 0.000 1.275 202 P CA -0.792 62.304 63.100 -0.007 0.000 0.841 202 P CB 0.938 32.622 31.700 -0.025 0.000 1.042 203 Q N 0.707 120.433 119.800 -0.123 0.000 2.289 203 Q HA 0.256 4.596 4.340 0.001 0.000 0.273 203 Q C 0.360 176.214 176.000 -0.245 0.000 1.029 203 Q CA -0.170 55.479 55.803 -0.257 0.000 0.896 203 Q CB -0.011 28.527 28.738 -0.332 0.000 1.182 203 Q HN 0.482 nan 8.270 nan 0.000 0.385 204 S N 1.749 117.280 115.700 -0.283 0.000 2.562 204 S HA 0.039 4.509 4.470 0.001 0.000 0.281 204 S C 0.873 175.321 174.600 -0.252 0.000 1.333 204 S CA -0.783 57.283 58.200 -0.224 0.000 1.052 204 S CB 1.314 64.382 63.200 -0.220 0.000 0.884 204 S HN 0.752 nan 8.310 nan 0.000 0.506 205 K N 1.402 121.701 120.400 -0.169 0.000 2.293 205 K HA -0.197 4.124 4.320 0.001 0.000 0.204 205 K C 0.698 177.162 176.600 -0.227 0.000 1.045 205 K CA 1.286 57.477 56.287 -0.161 0.000 0.933 205 K CB -0.320 32.138 32.500 -0.070 0.000 0.736 205 K HN 0.597 nan 8.250 nan 0.000 0.463 206 N N 0.064 118.611 118.700 -0.255 0.000 2.521 206 N HA -0.057 4.683 4.740 0.001 0.000 0.188 206 N C 0.944 176.199 175.510 -0.425 0.000 1.146 206 N CA 0.390 53.230 53.050 -0.351 0.000 0.893 206 N CB -0.170 37.977 38.487 -0.567 0.000 0.975 206 N HN 0.232 nan 8.380 nan 0.000 0.451 207 C N 0.222 119.249 119.300 -0.455 0.000 2.514 207 C HA 0.113 4.573 4.460 0.001 0.000 0.271 207 C C 2.301 177.230 174.990 -0.102 0.000 1.399 207 C CA -0.178 58.526 59.018 -0.524 0.000 1.765 207 C CB -0.379 26.715 27.740 -1.078 0.000 1.893 207 C HN 0.473 nan 8.230 nan 0.000 0.531 208 E N -0.039 120.003 120.200 -0.264 0.000 2.106 208 E HA -0.165 4.185 4.350 0.001 0.000 0.192 208 E C 0.869 177.391 176.600 -0.130 0.000 0.984 208 E CA 1.303 57.552 56.400 -0.251 0.000 0.806 208 E CB -0.115 29.273 29.700 -0.520 0.000 0.750 208 E HN 0.811 nan 8.360 nan 0.000 0.458 209 Y N 0.289 120.673 120.300 0.139 0.000 2.471 209 Y HA 0.198 4.749 4.550 0.001 0.000 0.286 209 Y C 0.465 176.497 175.900 0.221 0.000 1.188 209 Y CA -0.142 58.067 58.100 0.181 0.000 1.286 209 Y CB 0.447 39.054 38.460 0.245 0.000 1.072 209 Y HN -0.150 nan 8.280 nan 0.000 0.517 210 E N 0.261 120.673 120.200 0.353 0.000 2.331 210 E HA 0.131 4.482 4.350 0.001 0.000 0.275 210 E C -1.424 175.343 176.600 0.277 0.000 0.895 210 E CA -0.831 55.778 56.400 0.350 0.000 0.753 210 E CB 1.599 31.553 29.700 0.423 0.000 1.216 210 E HN 0.041 nan 8.360 nan 0.000 0.434 211 D N 3.572 123.989 120.400 0.028 0.000 2.417 211 D HA 0.125 4.766 4.640 0.001 0.000 0.250 211 D C -2.130 173.775 176.300 -0.658 0.000 1.166 211 D CA -1.181 52.702 54.000 -0.194 0.000 0.881 211 D CB 0.712 41.428 40.800 -0.140 0.000 1.164 211 D HN 0.071 nan 8.370 nan 0.000 0.467 212 P HA -0.058 nan 4.420 nan 0.000 0.273 212 P C -1.651 175.227 177.300 -0.703 0.000 1.248 212 P CA -0.466 61.808 63.100 -1.378 0.000 0.817 212 P CB 0.055 31.258 31.700 -0.829 0.000 0.995 213 P HA 0.003 nan 4.420 nan 0.000 0.216 213 P C -0.742 176.467 177.300 -0.153 0.000 1.151 213 P CA 0.847 63.806 63.100 -0.235 0.000 0.863 213 P CB -0.097 31.533 31.700 -0.117 0.000 0.790 214 N N 0.315 118.935 118.700 -0.134 0.000 3.886 214 N HA -0.113 4.627 4.740 0.001 0.000 0.294 214 N C 0.850 176.334 175.510 -0.043 0.000 2.109 214 N CA 0.921 53.923 53.050 -0.079 0.000 2.630 214 N CB -0.890 37.552 38.487 -0.076 0.000 0.502 214 N HN 0.411 nan 8.380 nan 0.000 0.624 215 E N 0.425 120.610 120.200 -0.026 0.000 2.130 215 E HA -0.175 4.176 4.350 0.001 0.000 0.196 215 E C 1.815 178.415 176.600 -0.001 0.000 0.998 215 E CA 1.430 57.826 56.400 -0.007 0.000 0.806 215 E CB -0.361 29.337 29.700 -0.002 0.000 0.738 215 E HN 0.666 nan 8.360 nan 0.000 0.459 216 G N 0.892 109.687 108.800 -0.007 0.000 2.586 216 G HA2 -0.149 3.812 3.960 0.001 0.000 0.215 216 G HA3 -0.149 3.812 3.960 0.001 0.000 0.215 216 G C 0.035 174.936 174.900 0.002 0.000 1.128 216 G CA 0.352 45.451 45.100 -0.002 0.000 0.774 216 G HN 0.166 nan 8.290 nan 0.000 0.543 217 D N 1.016 121.416 120.400 -0.000 0.000 2.225 217 D HA 0.376 5.016 4.640 0.001 0.000 0.248 217 D C -2.060 174.261 176.300 0.035 0.000 1.096 217 D CA -0.949 53.053 54.000 0.004 0.000 0.863 217 D CB 1.762 42.551 40.800 -0.019 0.000 1.156 217 D HN 0.045 nan 8.370 nan 0.000 0.450 218 P HA 0.193 nan 4.420 nan 0.000 0.276 218 P C -0.155 177.230 177.300 0.142 0.000 1.252 218 P CA -0.732 62.431 63.100 0.105 0.000 0.802 218 P CB 0.451 32.214 31.700 0.104 0.000 1.035 219 F N 1.569 121.549 119.950 0.050 0.000 2.623 219 F HA -0.010 4.518 4.527 0.001 0.000 0.383 219 F C 0.661 176.484 175.800 0.038 0.000 1.077 219 F CA -0.037 57.998 58.000 0.057 0.000 1.268 219 F CB -0.170 38.887 39.000 0.094 0.000 1.053 219 F HN 0.183 nan 8.300 nan 0.000 0.571 220 D N 6.380 126.404 120.400 -0.625 0.000 2.422 220 D HA -0.004 4.636 4.640 0.001 0.000 0.227 220 D C 0.551 176.086 176.300 -1.274 0.000 1.190 220 D CA -0.203 53.329 54.000 -0.780 0.000 0.905 220 D CB 0.058 40.583 40.800 -0.458 0.000 1.034 220 D HN 0.580 nan 8.370 nan 0.000 0.507 221 Y N 2.776 122.557 120.300 -0.865 0.000 2.263 221 Y HA 0.084 4.635 4.550 0.001 0.000 0.292 221 Y C 1.928 177.680 175.900 -0.247 0.000 1.130 221 Y CA 0.544 58.282 58.100 -0.603 0.000 1.179 221 Y CB -0.345 38.053 38.460 -0.104 0.000 0.998 221 Y HN 0.117 nan 8.280 nan 0.000 0.532 222 K N 1.538 121.717 120.400 -0.369 0.000 2.525 222 K HA 0.307 4.627 4.320 0.001 0.000 0.192 222 K C 0.654 177.193 176.600 -0.102 0.000 1.029 222 K CA 0.401 56.635 56.287 -0.089 0.000 1.029 222 K CB -0.401 32.034 32.500 -0.108 0.000 0.814 222 K HN 0.417 nan 8.250 nan 0.000 0.503 223 A N 0.714 123.428 122.820 -0.176 0.000 2.483 223 A HA 0.086 4.407 4.320 0.001 0.000 0.238 223 A C -0.072 177.519 177.584 0.012 0.000 1.070 223 A CA 0.243 52.221 52.037 -0.098 0.000 0.770 223 A CB 0.259 19.179 19.000 -0.134 0.000 1.008 223 A HN 0.298 nan 8.150 nan 0.000 0.497 224 Q N -0.657 119.153 119.800 0.016 0.000 2.633 224 Q HA 0.597 4.938 4.340 0.001 0.000 0.292 224 Q C -0.614 175.395 176.000 0.016 0.000 1.089 224 Q CA -0.704 55.132 55.803 0.055 0.000 0.811 224 Q CB 2.222 30.991 28.738 0.051 0.000 1.472 224 Q HN 0.880 nan 8.270 nan 0.000 0.464 225 A N 1.608 124.438 122.820 0.017 0.000 2.666 225 A HA 0.353 4.673 4.320 0.001 0.000 0.312 225 A C -0.780 176.708 177.584 -0.159 0.000 1.471 225 A CA -0.118 51.862 52.037 -0.096 0.000 1.134 225 A CB -0.524 18.398 19.000 -0.130 0.000 1.129 225 A HN 0.462 nan 8.150 nan 0.000 0.539 226 D N 0.859 121.116 120.400 -0.238 0.000 2.332 226 D HA 0.624 5.265 4.640 0.001 0.000 0.252 226 D C -0.210 175.762 176.300 -0.546 0.000 1.050 226 D CA 0.563 54.410 54.000 -0.256 0.000 0.970 226 D CB 0.951 41.689 40.800 -0.104 0.000 1.141 226 D HN 0.525 nan 8.370 nan 0.000 0.485 227 T N 0.617 114.909 114.554 -0.437 0.000 0.957 227 T HA -0.168 4.182 4.350 0.001 0.000 0.730 227 T C -1.010 173.266 174.700 -0.707 0.000 0.983 227 T CA 0.188 62.031 62.100 -0.429 0.000 3.858 227 T CB -1.452 67.260 68.868 -0.260 0.000 2.186 227 T HN 0.220 nan 8.240 nan 0.000 0.390 228 F N 1.820 121.618 119.950 -0.254 0.000 2.520 228 F HA 0.542 5.070 4.527 0.001 0.000 0.322 228 F C 0.354 175.932 175.800 -0.369 0.000 1.103 228 F CA -1.227 56.649 58.000 -0.207 0.000 0.926 228 F CB 1.326 40.133 39.000 -0.323 0.000 1.154 228 F HN 0.484 nan 8.300 nan 0.000 0.453 229 Y N 2.949 123.229 120.300 -0.034 0.000 2.928 229 Y HA 0.337 4.887 4.550 0.001 0.000 0.390 229 Y C 0.521 176.303 175.900 -0.197 0.000 1.101 229 Y CA -0.711 57.340 58.100 -0.081 0.000 1.777 229 Y CB -0.476 37.985 38.460 0.002 0.000 1.720 229 Y HN 0.433 nan 8.280 nan 0.000 0.484 230 M N 1.075 120.468 119.600 -0.345 0.000 2.219 230 M HA 0.012 4.492 4.480 0.001 0.000 0.307 230 M C 0.127 176.161 176.300 -0.444 0.000 1.116 230 M CA 0.761 55.772 55.300 -0.481 0.000 1.181 230 M CB 0.382 32.496 32.600 -0.809 0.000 1.410 230 M HN 0.397 nan 8.290 nan 0.000 0.454 231 N N 0.404 118.947 118.700 -0.262 0.000 2.503 231 N HA 0.384 5.125 4.740 0.001 0.000 0.287 231 N C -2.047 173.439 175.510 -0.040 0.000 1.096 231 N CA -0.443 52.519 53.050 -0.146 0.000 0.936 231 N CB 1.437 39.900 38.487 -0.039 0.000 1.570 231 N HN 0.359 nan 8.380 nan 0.000 0.504 232 V N 2.454 122.379 119.914 0.017 0.000 2.481 232 V HA 0.437 4.557 4.120 0.001 0.000 0.286 232 V C 0.708 176.846 176.094 0.073 0.000 1.042 232 V CA -0.530 61.816 62.300 0.076 0.000 0.928 232 V CB 1.291 33.200 31.823 0.143 0.000 0.986 232 V HN 0.654 nan 8.190 nan 0.000 0.462 233 E N 1.815 122.054 120.200 0.065 0.000 2.284 233 E HA 0.711 5.061 4.350 0.001 0.000 0.255 233 E C -0.629 176.006 176.600 0.059 0.000 1.052 233 E CA -0.380 56.055 56.400 0.058 0.000 0.904 233 E CB 1.953 31.683 29.700 0.049 0.000 1.217 233 E HN 0.821 nan 8.360 nan 0.000 0.438 234 S N -0.439 115.292 115.700 0.051 0.000 2.668 234 S HA 0.190 4.661 4.470 0.001 0.000 0.277 234 S C 0.459 175.084 174.600 0.041 0.000 1.170 234 S CA -0.818 57.411 58.200 0.049 0.000 0.994 234 S CB 1.168 64.396 63.200 0.048 0.000 1.051 234 S HN 0.234 nan 8.310 nan 0.000 0.484 235 V N 2.305 122.243 119.914 0.040 0.000 2.295 235 V HA 0.235 4.355 4.120 0.001 0.000 0.246 235 V C 2.082 178.194 176.094 0.031 0.000 1.049 235 V CA 1.730 64.049 62.300 0.032 0.000 1.024 235 V CB -1.478 30.362 31.823 0.028 0.000 0.648 235 V HN 1.741 nan 8.190 nan 0.000 0.447 236 G N -0.507 108.314 108.800 0.034 0.000 2.155 236 G HA2 -0.189 3.771 3.960 0.001 0.000 0.130 236 G HA3 -0.189 3.771 3.960 0.001 0.000 0.130 236 G C 0.837 175.757 174.900 0.034 0.000 1.027 236 G CA 0.685 45.805 45.100 0.033 0.000 0.705 236 G HN 0.585 nan 8.290 nan 0.000 0.496 237 S N -0.478 115.243 115.700 0.035 0.000 2.368 237 S HA 0.227 4.697 4.470 0.001 0.000 0.224 237 S C 1.082 175.703 174.600 0.035 0.000 1.029 237 S CA 0.932 59.154 58.200 0.036 0.000 0.988 237 S CB 0.174 63.396 63.200 0.037 0.000 0.838 237 S HN 0.507 nan 8.310 nan 0.000 0.462 238 I N 4.048 124.639 120.570 0.036 0.000 2.359 238 I HA 0.359 4.530 4.170 0.001 0.000 0.294 238 I C -2.425 173.712 176.117 0.033 0.000 0.987 238 I CA -2.759 58.560 61.300 0.032 0.000 1.225 238 I CB 1.629 39.648 38.000 0.032 0.000 1.366 238 I HN 0.049 nan 8.210 nan 0.000 0.466 239 P HA 0.024 nan 4.420 nan 0.000 0.275 239 P C 1.063 178.382 177.300 0.031 0.000 1.228 239 P CA -0.150 62.967 63.100 0.028 0.000 0.786 239 P CB 1.480 33.194 31.700 0.022 0.000 0.927 240 V N 2.375 122.311 119.914 0.036 0.000 2.311 240 V HA -0.322 3.799 4.120 0.001 0.000 0.259 240 V C 2.235 178.355 176.094 0.044 0.000 1.086 240 V CA 2.843 65.171 62.300 0.047 0.000 1.078 240 V CB -0.931 30.923 31.823 0.051 0.000 0.668 240 V HN 0.761 nan 8.190 nan 0.000 0.452 241 D N -1.901 118.515 120.400 0.026 0.000 2.084 241 D HA -0.236 4.405 4.640 0.001 0.000 0.196 241 D C 1.927 178.230 176.300 0.006 0.000 0.985 241 D CA 1.373 55.378 54.000 0.009 0.000 0.826 241 D CB -0.657 40.140 40.800 -0.005 0.000 0.978 241 D HN 0.463 nan 8.370 nan 0.000 0.456 242 Q N 0.701 120.507 119.800 0.009 0.000 2.135 242 Q HA -0.085 4.256 4.340 0.001 0.000 0.204 242 Q C 2.805 178.816 176.000 0.019 0.000 0.981 242 Q CA 0.745 56.553 55.803 0.009 0.000 0.856 242 Q CB -0.646 28.098 28.738 0.010 0.000 0.902 242 Q HN 0.335 nan 8.270 nan 0.000 0.425 243 V N 1.335 121.268 119.914 0.032 0.000 2.278 243 V HA -0.278 3.843 4.120 0.001 0.000 0.251 243 V C 2.606 178.732 176.094 0.053 0.000 1.062 243 V CA 2.135 64.463 62.300 0.047 0.000 1.038 243 V CB -1.438 30.421 31.823 0.060 0.000 0.646 243 V HN 0.374 nan 8.190 nan 0.000 0.447 244 V N -1.359 118.588 119.914 0.054 0.000 2.379 244 V HA -0.128 3.993 4.120 0.001 0.000 0.245 244 V C 2.193 178.295 176.094 0.014 0.000 1.044 244 V CA 2.086 64.418 62.300 0.053 0.000 1.036 244 V CB -0.482 31.368 31.823 0.045 0.000 0.664 244 V HN 0.275 nan 8.190 nan 0.000 0.453 245 V N 0.949 120.859 119.914 -0.006 0.000 2.244 245 V HA -0.157 3.963 4.120 0.001 0.000 0.244 245 V C 3.042 179.136 176.094 -0.001 0.000 1.042 245 V CA 2.483 64.774 62.300 -0.016 0.000 1.006 245 V CB -1.021 30.789 31.823 -0.023 0.000 0.641 245 V HN 0.481 nan 8.190 nan 0.000 0.446 246 R N 0.543 121.048 120.500 0.008 0.000 2.170 246 R HA -0.131 4.209 4.340 0.001 0.000 0.242 246 R C 2.323 178.634 176.300 0.019 0.000 1.145 246 R CA 1.421 57.528 56.100 0.012 0.000 0.984 246 R CB -1.216 29.093 30.300 0.016 0.000 0.869 246 R HN 0.614 nan 8.270 nan 0.000 0.455 247 G N 1.837 110.652 108.800 0.025 0.000 2.484 247 G HA2 -0.220 3.741 3.960 0.001 0.000 0.215 247 G HA3 -0.220 3.741 3.960 0.001 0.000 0.215 247 G C 1.532 176.445 174.900 0.021 0.000 1.219 247 G CA 0.668 45.787 45.100 0.032 0.000 0.791 247 G HN 0.252 nan 8.290 nan 0.000 0.550 248 I N 0.999 121.576 120.570 0.012 0.000 2.423 248 I HA -0.139 4.031 4.170 0.001 0.000 0.254 248 I C 2.100 178.217 176.117 0.001 0.000 1.151 248 I CA 1.146 62.447 61.300 0.002 0.000 1.421 248 I CB -0.159 37.833 38.000 -0.014 0.000 1.079 248 I HN 0.091 nan 8.210 nan 0.000 0.431 249 D N 0.519 120.921 120.400 0.003 0.000 2.144 249 D HA -0.078 4.563 4.640 0.001 0.000 0.207 249 D C 2.275 178.581 176.300 0.009 0.000 0.970 249 D CA 1.785 55.788 54.000 0.004 0.000 0.853 249 D CB -0.137 40.665 40.800 0.004 0.000 1.007 249 D HN 0.293 nan 8.370 nan 0.000 0.469 250 T N 1.990 116.554 114.554 0.015 0.000 2.821 250 T HA -0.130 4.221 4.350 0.001 0.000 0.267 250 T C 1.982 176.691 174.700 0.016 0.000 1.046 250 T CA 0.403 62.514 62.100 0.020 0.000 1.139 250 T CB -0.255 68.629 68.868 0.027 0.000 0.871 250 T HN -0.006 nan 8.240 nan 0.000 0.454 251 L N 1.285 122.517 121.223 0.015 0.000 1.970 251 L HA -0.089 4.252 4.340 0.001 0.000 0.212 251 L C 2.588 179.462 176.870 0.006 0.000 1.071 251 L CA 1.882 56.729 54.840 0.011 0.000 0.751 251 L CB -0.984 41.082 42.059 0.012 0.000 0.889 251 L HN 0.194 nan 8.230 nan 0.000 0.432 252 Q N -0.713 119.089 119.800 0.004 0.000 2.112 252 Q HA -0.283 4.058 4.340 0.001 0.000 0.206 252 Q C 2.223 178.224 176.000 0.002 0.000 0.987 252 Q CA 2.167 57.971 55.803 0.001 0.000 0.858 252 Q CB -0.025 28.713 28.738 -0.001 0.000 0.905 252 Q HN 0.527 nan 8.270 nan 0.000 0.420 253 K N 0.385 120.788 120.400 0.005 0.000 1.971 253 K HA -0.238 4.083 4.320 0.001 0.000 0.221 253 K C 2.038 178.640 176.600 0.002 0.000 1.050 253 K CA 2.206 58.496 56.287 0.006 0.000 0.967 253 K CB -0.197 32.310 32.500 0.011 0.000 0.733 253 K HN 0.214 nan 8.250 nan 0.000 0.445 254 K N 0.620 121.021 120.400 0.002 0.000 2.160 254 K HA -0.147 4.174 4.320 0.001 0.000 0.206 254 K C 1.867 178.465 176.600 -0.003 0.000 1.047 254 K CA 1.706 57.991 56.287 -0.003 0.000 0.930 254 K CB -0.560 31.939 32.500 -0.003 0.000 0.720 254 K HN -0.064 nan 8.250 nan 0.000 0.450 255 V N 1.707 121.621 119.914 -0.001 0.000 2.332 255 V HA -0.277 3.843 4.120 0.001 0.000 0.248 255 V C 2.661 178.754 176.094 -0.002 0.000 1.055 255 V CA 2.135 64.434 62.300 -0.002 0.000 1.038 255 V CB -0.733 31.090 31.823 -0.001 0.000 0.651 255 V HN 0.600 nan 8.190 nan 0.000 0.450 256 A N 0.249 123.068 122.820 -0.002 0.000 1.970 256 A HA -0.123 4.197 4.320 0.001 0.000 0.216 256 A C 2.509 180.091 177.584 -0.003 0.000 1.170 256 A CA 1.645 53.681 52.037 -0.002 0.000 0.645 256 A CB -0.558 18.442 19.000 -0.001 0.000 0.816 256 A HN 0.660 nan 8.150 nan 0.000 0.447 257 S N -0.288 115.409 115.700 -0.005 0.000 2.402 257 S HA -0.056 4.414 4.470 0.001 0.000 0.229 257 S C 1.831 176.426 174.600 -0.009 0.000 1.021 257 S CA 1.093 59.289 58.200 -0.008 0.000 0.974 257 S CB -0.354 62.838 63.200 -0.012 0.000 0.800 257 S HN 0.390 nan 8.310 nan 0.000 0.484 258 I N 0.611 121.176 120.570 -0.008 0.000 2.761 258 I HA 0.077 4.248 4.170 0.001 0.000 0.261 258 I C 1.984 178.098 176.117 -0.005 0.000 1.198 258 I CA 0.650 61.946 61.300 -0.007 0.000 1.482 258 I CB -0.447 37.549 38.000 -0.006 0.000 1.100 258 I HN 0.364 nan 8.210 nan 0.000 0.445 259 L N 0.386 121.606 121.223 -0.004 0.000 2.095 259 L HA -0.121 4.219 4.340 0.001 0.000 0.204 259 L C 2.204 179.072 176.870 -0.003 0.000 1.080 259 L CA 1.389 56.227 54.840 -0.003 0.000 0.759 259 L CB -0.632 41.426 42.059 -0.002 0.000 0.914 259 L HN 0.187 nan 8.230 nan 0.000 0.439 260 L N -0.066 121.154 121.223 -0.004 0.000 2.046 260 L HA -0.085 4.255 4.340 0.001 0.000 0.208 260 L C 2.527 179.395 176.870 -0.005 0.000 1.077 260 L CA 2.018 56.856 54.840 -0.004 0.000 0.747 260 L CB -1.054 41.002 42.059 -0.004 0.000 0.896 260 L HN 0.270 nan 8.230 nan 0.000 0.432 261 A N -0.112 122.704 122.820 -0.006 0.000 1.884 261 A HA -0.263 4.057 4.320 0.001 0.000 0.219 261 A C 2.256 179.837 177.584 -0.005 0.000 1.197 261 A CA 2.396 54.429 52.037 -0.007 0.000 0.637 261 A CB -1.170 17.825 19.000 -0.008 0.000 0.827 261 A HN 0.534 nan 8.150 nan 0.000 0.450 262 L N -0.623 120.597 121.223 -0.004 0.000 2.043 262 L HA -0.236 4.104 4.340 0.001 0.000 0.212 262 L C 2.773 179.641 176.870 -0.003 0.000 1.075 262 L CA 1.933 56.771 54.840 -0.003 0.000 0.752 262 L CB -1.176 40.881 42.059 -0.003 0.000 0.891 262 L HN 0.433 nan 8.230 nan 0.000 0.432 263 T N -0.738 113.814 114.554 -0.003 0.000 2.777 263 T HA -0.203 4.147 4.350 0.001 0.000 0.266 263 T C 1.185 175.883 174.700 -0.002 0.000 1.040 263 T CA 1.089 63.187 62.100 -0.002 0.000 1.141 263 T CB -0.359 68.508 68.868 -0.002 0.000 0.868 263 T HN 0.528 nan 8.240 nan 0.000 0.444 264 Q N 0.355 120.153 119.800 -0.003 0.000 2.938 264 Q HA 0.546 4.886 4.340 0.001 0.000 0.343 264 Q C 0.773 176.771 176.000 -0.004 0.000 1.185 264 Q CA 0.041 55.842 55.803 -0.003 0.000 0.939 264 Q CB -0.149 28.587 28.738 -0.004 0.000 1.480 264 Q HN 0.411 nan 8.270 nan 0.000 0.442 265 M N -0.959 118.639 119.600 -0.003 0.000 1.961 265 M HA 0.083 4.563 4.480 0.001 0.000 0.415 265 M C -0.521 175.777 176.300 -0.003 0.000 0.843 265 M CA 0.215 55.514 55.300 -0.003 0.000 1.157 265 M CB 1.048 33.646 32.600 -0.004 0.000 2.358 265 M HN 0.207 nan 8.290 nan 0.000 0.818 266 D N 0.966 121.364 120.400 -0.002 0.000 2.352 266 D HA -0.044 4.597 4.640 0.001 0.000 0.232 266 D C 1.375 177.674 176.300 -0.001 0.000 1.055 266 D CA 0.715 54.714 54.000 -0.002 0.000 0.891 266 D CB 0.348 41.147 40.800 -0.001 0.000 0.897 266 D HN 0.297 nan 8.370 nan 0.000 0.529 267 Q N -0.143 119.656 119.800 -0.002 0.000 2.391 267 Q HA 0.161 4.502 4.340 0.001 0.000 0.211 267 Q C -0.368 175.632 176.000 -0.001 0.000 0.908 267 Q CA 0.612 56.414 55.803 -0.001 0.000 0.920 267 Q CB 0.709 29.447 28.738 -0.001 0.000 1.056 267 Q HN 0.170 nan 8.270 nan 0.000 0.523 268 D N 0.000 120.399 120.400 -0.002 0.000 6.856 268 D HA 0.000 4.640 4.640 0.001 0.000 0.175 268 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 268 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683