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 2qvj_1_E DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYWS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDDST GGLTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 V N 1.716 121.628 119.914 -0.003 0.000 2.769 3 V HA 0.741 4.861 4.120 -0.000 0.000 0.312 3 V C 0.232 176.325 176.094 -0.003 0.000 1.058 3 V CA -0.725 61.574 62.300 -0.003 0.000 0.952 3 V CB 1.971 33.792 31.823 -0.003 0.000 1.019 3 V HN 0.836 nan 8.190 nan 0.000 0.445 4 T N 2.981 117.533 114.554 -0.002 0.000 2.801 4 T HA 0.476 4.826 4.350 -0.000 0.000 0.306 4 T C -0.241 174.458 174.700 -0.002 0.000 1.020 4 T CA -0.255 61.843 62.100 -0.002 0.000 0.948 4 T CB 0.838 69.705 68.868 -0.002 0.000 0.962 4 T HN 0.440 nan 8.240 nan 0.000 0.465 5 V N 5.036 124.949 119.914 -0.002 0.000 2.465 5 V HA 0.528 4.648 4.120 -0.000 0.000 0.279 5 V C 0.168 176.261 176.094 -0.001 0.000 1.045 5 V CA -0.884 61.415 62.300 -0.002 0.000 0.938 5 V CB 0.793 32.614 31.823 -0.002 0.000 0.986 5 V HN 0.834 nan 8.190 nan 0.000 0.467 6 K N 3.592 123.991 120.400 -0.001 0.000 2.422 6 K HA 0.687 5.007 4.320 -0.000 0.000 0.251 6 K C -0.761 175.838 176.600 -0.001 0.000 0.933 6 K CA -1.014 55.273 56.287 -0.001 0.000 0.798 6 K CB 2.523 35.023 32.500 -0.001 0.000 1.238 6 K HN 0.488 nan 8.250 nan 0.000 0.428 7 R N 2.824 123.324 120.500 -0.001 0.000 2.298 7 R HA 0.202 4.542 4.340 -0.000 0.000 0.310 7 R C 0.551 176.851 176.300 -0.000 0.000 1.068 7 R CA -0.214 55.886 56.100 -0.001 0.000 0.957 7 R CB 0.423 30.723 30.300 -0.001 0.000 1.003 7 R HN 0.847 nan 8.270 nan 0.000 0.454 8 I N 4.357 124.926 120.570 -0.000 0.000 2.163 8 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 8 I C 2.076 178.193 176.117 -0.000 0.000 1.081 8 I CA 0.979 62.279 61.300 -0.000 0.000 1.353 8 I CB -0.215 37.785 38.000 -0.000 0.000 1.054 8 I HN 0.687 nan 8.210 nan 0.000 0.407 9 I N 1.517 122.087 120.570 -0.000 0.000 2.315 9 I HA -0.310 3.860 4.170 -0.000 0.000 0.251 9 I C 1.167 177.284 176.117 -0.000 0.000 1.125 9 I CA 2.044 63.344 61.300 -0.000 0.000 1.392 9 I CB -0.313 37.687 38.000 -0.000 0.000 1.065 9 I HN 0.492 nan 8.210 nan 0.000 0.424 10 D N -2.692 117.708 120.400 -0.000 0.000 2.602 10 D HA 0.071 4.710 4.640 -0.000 0.000 0.265 10 D C 0.311 176.611 176.300 -0.001 0.000 1.454 10 D CA -0.254 53.745 54.000 -0.000 0.000 0.795 10 D CB -0.949 39.851 40.800 -0.000 0.000 1.140 10 D HN 0.141 nan 8.370 nan 0.000 0.486 11 N N 0.802 119.502 118.700 -0.001 0.000 2.725 11 N HA -0.153 4.586 4.740 -0.000 0.000 0.251 11 N C -0.963 174.547 175.510 -0.001 0.000 1.031 11 N CA 1.424 54.473 53.050 -0.001 0.000 0.720 11 N CB -1.138 37.349 38.487 -0.001 0.000 0.930 11 N HN 0.638 nan 8.380 nan 0.000 0.543 12 T N -3.265 111.289 114.554 -0.001 0.000 2.912 12 T HA 0.631 4.981 4.350 -0.000 0.000 0.288 12 T C 0.325 175.024 174.700 -0.001 0.000 1.030 12 T CA -0.807 61.293 62.100 -0.001 0.000 1.020 12 T CB 2.604 71.472 68.868 -0.001 0.000 1.056 12 T HN -0.067 nan 8.240 nan 0.000 0.480 13 V N 3.039 122.952 119.914 -0.001 0.000 2.432 13 V HA 0.438 4.558 4.120 -0.000 0.000 0.275 13 V C 0.135 176.228 176.094 -0.001 0.000 1.043 13 V CA -0.792 61.507 62.300 -0.001 0.000 0.925 13 V CB 1.033 32.855 31.823 -0.001 0.000 0.985 13 V HN 0.902 nan 8.190 nan 0.000 0.466 14 I N 5.245 125.814 120.570 -0.001 0.000 2.460 14 I HA 0.512 4.682 4.170 -0.000 0.000 0.298 14 I C -0.631 175.485 176.117 -0.002 0.000 0.989 14 I CA -0.494 60.805 61.300 -0.002 0.000 1.173 14 I CB 1.841 39.840 38.000 -0.002 0.000 1.338 14 I HN 0.346 nan 8.210 nan 0.000 0.456 15 V N 8.851 128.763 119.914 -0.002 0.000 2.257 15 V HA 0.310 4.430 4.120 -0.000 0.000 0.269 15 V C -2.113 173.979 176.094 -0.003 0.000 1.040 15 V CA -1.402 60.897 62.300 -0.003 0.000 0.813 15 V CB 0.652 32.474 31.823 -0.003 0.000 1.065 15 V HN 0.625 nan 8.190 nan 0.000 0.457 16 P HA 0.211 nan 4.420 nan 0.000 0.268 16 P C -0.383 176.915 177.300 -0.005 0.000 1.282 16 P CA 0.075 63.173 63.100 -0.004 0.000 0.880 16 P CB 0.410 32.107 31.700 -0.004 0.000 0.971 17 K N 2.451 122.849 120.400 -0.005 0.000 2.118 17 K HA 0.640 4.960 4.320 -0.000 0.000 0.254 17 K C -0.530 176.066 176.600 -0.006 0.000 0.961 17 K CA -1.017 55.267 56.287 -0.005 0.000 0.876 17 K CB 1.264 33.761 32.500 -0.004 0.000 1.077 17 K HN 0.229 nan 8.250 nan 0.000 0.440 18 L N 2.591 123.810 121.223 -0.007 0.000 2.410 18 L HA 0.417 4.757 4.340 -0.000 0.000 0.270 18 L C -2.433 174.432 176.870 -0.008 0.000 0.983 18 L CA -1.807 53.028 54.840 -0.008 0.000 0.822 18 L CB 1.314 43.367 42.059 -0.010 0.000 1.285 18 L HN 0.483 nan 8.230 nan 0.000 0.409 19 P HA 0.185 nan 4.420 nan 0.000 0.261 19 P C -0.798 176.497 177.300 -0.008 0.000 1.165 19 P CA 0.073 63.169 63.100 -0.007 0.000 0.759 19 P CB 0.326 32.022 31.700 -0.007 0.000 0.772 20 A N 3.091 125.907 122.820 -0.007 0.000 2.462 20 A HA 0.239 4.559 4.320 -0.000 0.000 0.243 20 A C 0.469 178.048 177.584 -0.008 0.000 1.076 20 A CA -0.059 51.974 52.037 -0.007 0.000 0.773 20 A CB -0.226 18.771 19.000 -0.005 0.000 1.010 20 A HN 0.624 nan 8.150 nan 0.000 0.493 21 N N 1.217 119.911 118.700 -0.010 0.000 2.690 21 N HA 0.199 4.939 4.740 -0.000 0.000 0.255 21 N C 0.182 175.686 175.510 -0.010 0.000 1.195 21 N CA -0.349 52.695 53.050 -0.011 0.000 0.790 21 N CB 0.661 39.138 38.487 -0.018 0.000 1.216 21 N HN 0.618 nan 8.380 nan 0.000 0.528 22 E N 0.945 121.142 120.200 -0.005 0.000 3.381 22 E HA 0.033 4.383 4.350 -0.000 0.000 0.509 22 E C -0.396 176.203 176.600 -0.002 0.000 0.319 22 E CA 0.183 56.582 56.400 -0.002 0.000 3.013 22 E CB -0.476 29.224 29.700 0.001 0.000 2.197 22 E HN 0.650 nan 8.360 nan 0.000 0.410 23 D N 1.212 121.614 120.400 0.003 0.000 3.763 23 D HA -0.097 4.543 4.640 -0.000 0.000 0.232 23 D C -2.496 173.806 176.300 0.003 0.000 1.108 23 D CA -0.078 53.926 54.000 0.007 0.000 1.117 23 D CB -0.160 40.646 40.800 0.010 0.000 0.846 23 D HN -0.051 nan 8.370 nan 0.000 0.405 24 P HA 0.407 nan 4.420 nan 0.000 0.293 24 P C -0.196 177.094 177.300 -0.018 0.000 1.304 24 P CA -0.723 62.377 63.100 0.000 0.000 0.767 24 P CB 0.545 32.254 31.700 0.014 0.000 1.247 25 V N -3.786 116.098 119.914 -0.051 0.000 3.096 25 V HA 0.573 4.693 4.120 -0.000 0.000 0.319 25 V C -0.348 175.654 176.094 -0.152 0.000 1.082 25 V CA -0.678 61.538 62.300 -0.140 0.000 1.022 25 V CB 1.077 32.727 31.823 -0.288 0.000 1.103 25 V HN 0.392 nan 8.190 nan 0.000 0.455 26 E N 1.006 121.077 120.200 -0.215 0.000 2.220 26 E HA 0.429 4.779 4.350 -0.000 0.000 0.256 26 E C -1.827 174.662 176.600 -0.185 0.000 0.881 26 E CA -0.395 55.935 56.400 -0.117 0.000 0.766 26 E CB 1.745 31.424 29.700 -0.035 0.000 1.187 26 E HN 0.739 nan 8.360 nan 0.000 0.419 27 Y N 2.524 122.832 120.300 0.014 0.000 2.319 27 Y HA 0.113 4.663 4.550 -0.000 0.000 0.328 27 Y C -1.382 174.563 175.900 0.075 0.000 1.133 27 Y CA -1.991 56.142 58.100 0.054 0.000 1.265 27 Y CB 0.485 38.990 38.460 0.076 0.000 1.218 27 Y HN 0.507 nan 8.280 nan 0.000 0.508 28 P HA -0.260 nan 4.420 nan 0.000 0.216 28 P C 1.126 178.372 177.300 -0.090 0.000 1.150 28 P CA 2.260 65.397 63.100 0.061 0.000 0.843 28 P CB 0.179 31.957 31.700 0.130 0.000 0.787 29 A N -0.290 122.553 122.820 0.040 0.000 1.972 29 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 29 A C 1.820 179.493 177.584 0.150 0.000 1.169 29 A CA 2.007 54.108 52.037 0.106 0.000 0.635 29 A CB -1.404 17.801 19.000 0.342 0.000 0.810 29 A HN 0.111 nan 8.150 nan 0.000 0.446 30 D N -1.712 118.771 120.400 0.139 0.000 2.144 30 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 30 D C 1.583 177.905 176.300 0.037 0.000 0.984 30 D CA 1.451 55.509 54.000 0.096 0.000 0.834 30 D CB -0.400 40.465 40.800 0.108 0.000 0.955 30 D HN 0.642 nan 8.370 nan 0.000 0.465 31 Y N -0.068 120.157 120.300 -0.125 0.000 2.181 31 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 31 Y C 1.494 177.168 175.900 -0.377 0.000 1.146 31 Y CA 1.409 59.331 58.100 -0.298 0.000 1.164 31 Y CB -0.288 37.888 38.460 -0.474 0.000 0.982 31 Y HN -0.078 nan 8.280 nan 0.000 0.515 32 F N -0.278 119.624 119.950 -0.078 0.000 2.780 32 F HA 0.102 4.629 4.527 -0.000 0.000 0.299 32 F C 1.917 177.663 175.800 -0.090 0.000 1.146 32 F CA 0.614 58.551 58.000 -0.106 0.000 1.428 32 F CB -0.137 38.832 39.000 -0.051 0.000 1.115 32 F HN -0.109 nan 8.300 nan 0.000 0.583 33 R N 0.693 121.221 120.500 0.047 0.000 2.317 33 R HA 0.038 4.378 4.340 -0.000 0.000 0.208 33 R C 1.414 177.680 176.300 -0.057 0.000 0.914 33 R CA 0.497 56.608 56.100 0.019 0.000 1.060 33 R CB 0.026 30.349 30.300 0.039 0.000 1.015 33 R HN 0.387 nan 8.270 nan 0.000 0.498 34 K N -2.132 118.175 120.400 -0.155 0.000 2.544 34 K HA 0.165 4.485 4.320 -0.000 0.000 0.213 34 K C 0.330 176.767 176.600 -0.271 0.000 1.392 34 K CA -0.129 56.043 56.287 -0.193 0.000 0.980 34 K CB 0.914 33.293 32.500 -0.201 0.000 1.177 34 K HN -0.122 nan 8.250 nan 0.000 0.570 35 S N 0.886 116.334 115.700 -0.419 0.000 2.614 35 S HA 0.332 4.802 4.470 -0.000 0.000 0.288 35 S C -0.481 173.934 174.600 -0.309 0.000 1.137 35 S CA -0.751 57.174 58.200 -0.458 0.000 0.992 35 S CB 1.268 63.974 63.200 -0.824 0.000 1.026 35 S HN 0.144 nan 8.310 nan 0.000 0.486 36 K N 2.845 123.168 120.400 -0.128 0.000 2.410 36 K HA 0.344 4.664 4.320 -0.000 0.000 0.200 36 K C -0.092 176.513 176.600 0.008 0.000 1.023 36 K CA 0.187 56.484 56.287 0.016 0.000 1.149 36 K CB 0.164 32.678 32.500 0.022 0.000 0.859 36 K HN 0.652 nan 8.250 nan 0.000 0.514 37 E N 0.235 120.390 120.200 -0.075 0.000 2.393 37 E HA 0.460 4.810 4.350 -0.000 0.000 0.273 37 E C -0.796 175.766 176.600 -0.064 0.000 0.918 37 E CA -0.756 55.606 56.400 -0.063 0.000 0.773 37 E CB 2.338 31.995 29.700 -0.072 0.000 1.275 37 E HN -0.053 nan 8.360 nan 0.000 0.451 38 I N 2.724 123.237 120.570 -0.095 0.000 2.464 38 I HA 0.242 4.412 4.170 -0.000 0.000 0.277 38 I C -2.421 173.647 176.117 -0.080 0.000 1.040 38 I CA -2.099 59.143 61.300 -0.097 0.000 1.153 38 I CB 1.270 39.123 38.000 -0.245 0.000 1.274 38 I HN 0.055 nan 8.210 nan 0.000 0.469 39 P HA 0.130 nan 4.420 nan 0.000 0.274 39 P C -0.695 176.371 177.300 -0.390 0.000 1.291 39 P CA -0.313 62.613 63.100 -0.291 0.000 0.815 39 P CB 0.576 32.101 31.700 -0.291 0.000 0.897 40 L N 5.788 126.803 121.223 -0.346 0.000 2.257 40 L HA 0.405 4.745 4.340 -0.000 0.000 0.290 40 L C -1.185 175.464 176.870 -0.369 0.000 1.044 40 L CA -0.641 54.062 54.840 -0.229 0.000 0.810 40 L CB -0.032 41.998 42.059 -0.048 0.000 1.193 40 L HN 0.215 nan 8.230 nan 0.000 0.425 41 Y N 6.340 126.609 120.300 -0.052 0.000 2.404 41 Y HA 0.605 5.155 4.550 -0.000 0.000 0.344 41 Y C -0.005 175.835 175.900 -0.100 0.000 0.970 41 Y CA -0.246 57.808 58.100 -0.077 0.000 1.180 41 Y CB 0.810 39.239 38.460 -0.050 0.000 1.138 41 Y HN 0.467 nan 8.280 nan 0.000 0.510 42 I N 2.668 123.208 120.570 -0.050 0.000 2.619 42 I HA 0.186 4.356 4.170 -0.000 0.000 0.292 42 I C -0.613 175.444 176.117 -0.099 0.000 1.100 42 I CA -0.900 60.337 61.300 -0.105 0.000 1.043 42 I CB 2.055 39.909 38.000 -0.243 0.000 1.239 42 I HN 0.548 nan 8.210 nan 0.000 0.420 43 N N 3.086 121.755 118.700 -0.051 0.000 2.447 43 N HA 0.055 4.795 4.740 -0.000 0.000 0.263 43 N C -0.390 175.110 175.510 -0.018 0.000 1.226 43 N CA 0.184 53.216 53.050 -0.030 0.000 0.906 43 N CB 0.633 39.106 38.487 -0.023 0.000 1.060 43 N HN 0.512 nan 8.380 nan 0.000 0.468 44 T N 2.708 117.254 114.554 -0.013 0.000 2.903 44 T HA -0.106 4.244 4.350 -0.000 0.000 0.299 44 T C 0.161 174.894 174.700 0.055 0.000 1.041 44 T CA 0.297 62.403 62.100 0.011 0.000 1.138 44 T CB -0.064 68.812 68.868 0.013 0.000 1.040 44 T HN 0.469 nan 8.240 nan 0.000 0.524 45 T N 5.514 120.121 114.554 0.089 0.000 2.758 45 T HA -0.030 4.320 4.350 -0.000 0.000 0.249 45 T C 0.728 175.478 174.700 0.084 0.000 1.011 45 T CA -0.007 62.156 62.100 0.104 0.000 1.301 45 T CB -0.257 68.669 68.868 0.097 0.000 0.992 45 T HN 0.297 nan 8.240 nan 0.000 0.549 46 K N 2.862 123.322 120.400 0.101 0.000 2.187 46 K HA 0.199 4.518 4.320 -0.000 0.000 0.242 46 K C 0.533 177.197 176.600 0.106 0.000 1.179 46 K CA -0.111 56.237 56.287 0.101 0.000 1.097 46 K CB 0.105 32.678 32.500 0.122 0.000 1.634 46 K HN 0.649 nan 8.250 nan 0.000 0.335 47 S N 1.749 117.494 115.700 0.076 0.000 3.416 47 S HA -0.170 4.300 4.470 -0.000 0.000 0.534 47 S C 0.958 175.606 174.600 0.080 0.000 0.664 47 S CA 0.157 58.394 58.200 0.061 0.000 1.377 47 S CB -0.645 62.582 63.200 0.045 0.000 1.037 47 S HN 0.604 nan 8.310 nan 0.000 0.845 48 L N 5.290 126.556 121.223 0.071 0.000 2.089 48 L HA -0.045 4.295 4.340 -0.000 0.000 0.213 48 L C 2.340 179.273 176.870 0.104 0.000 1.079 48 L CA 3.101 57.998 54.840 0.096 0.000 0.758 48 L CB -1.101 40.986 42.059 0.046 0.000 0.891 48 L HN 0.833 nan 8.230 nan 0.000 0.433 49 S N -1.093 114.639 115.700 0.052 0.000 2.370 49 S HA -0.250 4.220 4.470 -0.000 0.000 0.226 49 S C 1.732 176.328 174.600 -0.007 0.000 1.033 49 S CA 1.794 60.006 58.200 0.020 0.000 1.011 49 S CB -0.447 62.752 63.200 -0.001 0.000 0.852 49 S HN 0.728 nan 8.310 nan 0.000 0.457 50 D N 0.089 120.488 120.400 -0.002 0.000 2.162 50 D HA 0.103 4.743 4.640 -0.000 0.000 0.203 50 D C 1.927 178.202 176.300 -0.042 0.000 0.967 50 D CA 0.559 54.517 54.000 -0.069 0.000 0.840 50 D CB -0.055 40.718 40.800 -0.045 0.000 0.972 50 D HN 0.327 nan 8.370 nan 0.000 0.482 51 L N 0.131 121.424 121.223 0.116 0.000 2.131 51 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 51 L C 2.446 179.340 176.870 0.039 0.000 1.092 51 L CA 0.849 55.812 54.840 0.205 0.000 0.759 51 L CB -0.235 42.003 42.059 0.298 0.000 0.903 51 L HN 0.013 nan 8.230 nan 0.000 0.435 52 R N 0.033 120.522 120.500 -0.019 0.000 2.081 52 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 52 R C 2.250 178.458 176.300 -0.153 0.000 1.131 52 R CA 1.447 57.431 56.100 -0.194 0.000 0.960 52 R CB -0.451 29.811 30.300 -0.063 0.000 0.856 52 R HN 0.351 nan 8.270 nan 0.000 0.436 53 G N -0.631 108.092 108.800 -0.130 0.000 2.402 53 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 53 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 53 G C 0.902 175.741 174.900 -0.101 0.000 1.162 53 G CA 0.591 45.610 45.100 -0.136 0.000 0.777 53 G HN 0.296 nan 8.290 nan 0.000 0.539 54 Y N 1.034 121.259 120.300 -0.125 0.000 2.145 54 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 54 Y C 3.143 178.971 175.900 -0.118 0.000 1.145 54 Y CA 1.247 59.237 58.100 -0.183 0.000 1.148 54 Y CB -0.751 37.461 38.460 -0.413 0.000 0.981 54 Y HN 0.151 nan 8.280 nan 0.000 0.507 55 V N -2.557 117.372 119.914 0.025 0.000 2.407 55 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 55 V C 2.001 178.100 176.094 0.008 0.000 1.041 55 V CA 1.645 63.925 62.300 -0.034 0.000 1.040 55 V CB -1.481 30.204 31.823 -0.229 0.000 0.671 55 V HN 0.348 nan 8.190 nan 0.000 0.455 56 Y N 1.445 121.671 120.300 -0.123 0.000 2.114 56 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 56 Y C 2.823 178.724 175.900 0.002 0.000 1.143 56 Y CA 2.590 60.649 58.100 -0.068 0.000 1.135 56 Y CB -0.292 38.116 38.460 -0.087 0.000 0.980 56 Y HN 0.358 nan 8.280 nan 0.000 0.499 57 Q N 0.199 120.070 119.800 0.118 0.000 2.083 57 Q HA -0.007 4.333 4.340 -0.000 0.000 0.198 57 Q C 2.323 178.335 176.000 0.020 0.000 0.969 57 Q CA 1.869 57.704 55.803 0.054 0.000 0.838 57 Q CB -0.988 27.808 28.738 0.097 0.000 0.900 57 Q HN 0.521 nan 8.270 nan 0.000 0.436 58 G N -0.224 108.612 108.800 0.061 0.000 2.598 58 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.215 58 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.215 58 G C 1.243 176.197 174.900 0.089 0.000 1.131 58 G CA 0.455 45.605 45.100 0.083 0.000 0.785 58 G HN 0.382 nan 8.290 nan 0.000 0.539 59 L N -0.859 120.400 121.223 0.060 0.000 2.253 59 L HA 0.335 4.675 4.340 -0.000 0.000 0.205 59 L C 2.569 179.473 176.870 0.057 0.000 1.078 59 L CA 0.479 55.388 54.840 0.115 0.000 0.805 59 L CB 0.060 42.198 42.059 0.131 0.000 0.963 59 L HN 0.110 nan 8.230 nan 0.000 0.459 60 K N -0.738 119.620 120.400 -0.069 0.000 2.439 60 K HA -0.057 4.263 4.320 -0.000 0.000 0.197 60 K C 1.307 177.903 176.600 -0.007 0.000 1.041 60 K CA 1.280 57.516 56.287 -0.086 0.000 0.970 60 K CB 0.236 32.600 32.500 -0.227 0.000 0.773 60 K HN 0.393 nan 8.250 nan 0.000 0.479 61 S N -1.819 113.891 115.700 0.018 0.000 2.787 61 S HA 0.324 4.794 4.470 -0.000 0.000 0.255 61 S C 0.485 175.109 174.600 0.040 0.000 1.051 61 S CA -0.136 58.082 58.200 0.030 0.000 1.124 61 S CB 0.959 64.176 63.200 0.028 0.000 1.104 61 S HN 0.396 nan 8.310 nan 0.000 0.623 62 G N 3.097 111.934 108.800 0.061 0.000 2.710 62 G HA2 0.034 3.994 3.960 -0.000 0.000 0.668 62 G HA3 0.034 3.994 3.960 -0.000 0.000 0.668 62 G C -0.237 174.709 174.900 0.076 0.000 1.320 62 G CA 0.064 45.202 45.100 0.063 0.000 0.860 62 G HN 1.648 nan 8.290 nan 0.000 0.538 63 N N -3.296 115.447 118.700 0.072 0.000 2.702 63 N HA 0.000 4.740 4.740 -0.000 0.000 0.255 63 N C 0.021 175.600 175.510 0.115 0.000 0.983 63 N CA 1.478 54.578 53.050 0.084 0.000 0.768 63 N CB -1.425 37.092 38.487 0.049 0.000 0.918 63 N HN 2.013 nan 8.380 nan 0.000 0.540 64 V N -0.490 119.523 119.914 0.165 0.000 2.614 64 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 64 V C 0.749 176.934 176.094 0.152 0.000 1.049 64 V CA -0.121 62.276 62.300 0.161 0.000 1.038 64 V CB 1.309 33.236 31.823 0.174 0.000 0.980 64 V HN 0.632 nan 8.190 nan 0.000 0.481 65 S N 5.031 120.808 115.700 0.128 0.000 2.549 65 S HA 0.065 4.535 4.470 -0.000 0.000 0.283 65 S C 0.892 175.471 174.600 -0.035 0.000 1.320 65 S CA -0.074 58.156 58.200 0.050 0.000 1.058 65 S CB 0.590 63.789 63.200 -0.001 0.000 0.882 65 S HN 0.804 nan 8.310 nan 0.000 0.498 66 I N 5.756 126.268 120.570 -0.096 0.000 2.493 66 I HA -0.005 4.165 4.170 -0.000 0.000 0.254 66 I C 1.511 177.520 176.117 -0.180 0.000 1.160 66 I CA 1.114 62.267 61.300 -0.245 0.000 1.445 66 I CB -0.400 37.467 38.000 -0.221 0.000 1.086 66 I HN 0.781 nan 8.210 nan 0.000 0.433 67 I N 0.398 120.860 120.570 -0.179 0.000 2.163 67 I HA -0.337 3.832 4.170 -0.000 0.000 0.243 67 I C 2.360 178.371 176.117 -0.177 0.000 1.085 67 I CA 1.917 63.093 61.300 -0.206 0.000 1.347 67 I CB -0.797 37.018 38.000 -0.307 0.000 1.044 67 I HN 0.305 nan 8.210 nan 0.000 0.408 68 H N -1.209 117.817 119.070 -0.073 0.000 2.421 68 H HA -0.085 4.470 4.556 -0.000 0.000 0.298 68 H C 2.241 177.588 175.328 0.031 0.000 1.087 68 H CA 1.281 57.309 56.048 -0.033 0.000 1.330 68 H CB -0.117 29.591 29.762 -0.090 0.000 1.388 68 H HN 0.119 nan 8.280 nan 0.000 0.526 69 V N 0.973 120.922 119.914 0.058 0.000 2.358 69 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 69 V C 1.558 177.730 176.094 0.130 0.000 1.047 69 V CA 2.146 64.464 62.300 0.030 0.000 1.035 69 V CB -0.449 31.205 31.823 -0.281 0.000 0.658 69 V HN 0.537 nan 8.190 nan 0.000 0.452 70 N N 0.071 118.817 118.700 0.076 0.000 2.106 70 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 70 N C 1.992 177.573 175.510 0.119 0.000 1.029 70 N CA 1.439 54.553 53.050 0.107 0.000 0.848 70 N CB -0.224 38.302 38.487 0.066 0.000 1.007 70 N HN 0.302 nan 8.380 nan 0.000 0.423 71 S N 0.075 115.843 115.700 0.113 0.000 2.382 71 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 71 S C 1.694 176.412 174.600 0.197 0.000 1.027 71 S CA 0.790 59.072 58.200 0.137 0.000 0.991 71 S CB -0.359 62.916 63.200 0.125 0.000 0.823 71 S HN 0.427 nan 8.310 nan 0.000 0.469 72 Y N 2.195 122.556 120.300 0.102 0.000 2.163 72 Y HA -0.013 4.537 4.550 -0.000 0.000 0.288 72 Y C 1.844 177.792 175.900 0.079 0.000 1.136 72 Y CA 1.152 59.302 58.100 0.084 0.000 1.147 72 Y CB -0.543 37.961 38.460 0.073 0.000 0.987 72 Y HN 0.113 nan 8.280 nan 0.000 0.509 73 L N -0.773 120.424 121.223 -0.043 0.000 2.079 73 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 73 L C 2.383 179.249 176.870 -0.007 0.000 1.081 73 L CA 1.849 56.637 54.840 -0.086 0.000 0.752 73 L CB -0.811 41.315 42.059 0.113 0.000 0.896 73 L HN 0.376 nan 8.230 nan 0.000 0.433 74 Y N 0.612 120.845 120.300 -0.112 0.000 2.145 74 Y HA -0.171 4.378 4.550 -0.000 0.000 0.286 74 Y C 2.303 178.028 175.900 -0.292 0.000 1.145 74 Y CA 1.598 59.503 58.100 -0.325 0.000 1.148 74 Y CB -0.754 37.460 38.460 -0.409 0.000 0.981 74 Y HN 0.053 nan 8.280 nan 0.000 0.507 75 G N -0.276 108.329 108.800 -0.324 0.000 2.422 75 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.218 75 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.218 75 G C 1.748 176.455 174.900 -0.321 0.000 1.146 75 G CA 0.893 45.783 45.100 -0.350 0.000 0.769 75 G HN 0.621 nan 8.290 nan 0.000 0.547 76 A N 0.032 122.635 122.820 -0.361 0.000 1.970 76 A HA 0.315 4.635 4.320 -0.000 0.000 0.216 76 A C 2.262 179.756 177.584 -0.150 0.000 1.170 76 A CA 0.818 52.672 52.037 -0.307 0.000 0.645 76 A CB -0.152 18.512 19.000 -0.560 0.000 0.816 76 A HN 0.342 nan 8.150 nan 0.000 0.447 77 L N -0.522 120.647 121.223 -0.091 0.000 2.513 77 L HA 0.013 4.353 4.340 -0.000 0.000 0.222 77 L C 2.236 179.146 176.870 0.068 0.000 1.096 77 L CA 0.779 55.650 54.840 0.052 0.000 0.857 77 L CB -0.101 42.071 42.059 0.188 0.000 1.026 77 L HN 0.491 nan 8.230 nan 0.000 0.469 78 K N -0.620 119.737 120.400 -0.071 0.000 2.360 78 K HA -0.168 4.152 4.320 -0.000 0.000 0.201 78 K C 0.755 177.288 176.600 -0.112 0.000 1.046 78 K CA 1.521 57.723 56.287 -0.142 0.000 0.945 78 K CB -0.186 31.948 32.500 -0.610 0.000 0.750 78 K HN 0.140 nan 8.250 nan 0.000 0.464 79 D N 1.034 121.367 120.400 -0.110 0.000 2.277 79 D HA 0.026 4.666 4.640 -0.000 0.000 0.208 79 D C 0.483 176.746 176.300 -0.061 0.000 0.962 79 D CA 0.413 54.366 54.000 -0.077 0.000 0.865 79 D CB 0.075 40.838 40.800 -0.062 0.000 0.939 79 D HN 0.165 nan 8.370 nan 0.000 0.510 80 I N 2.436 122.952 120.570 -0.090 0.000 2.598 80 I HA 0.025 4.195 4.170 -0.000 0.000 0.284 80 I C 0.813 176.833 176.117 -0.162 0.000 1.140 80 I CA 0.263 61.495 61.300 -0.114 0.000 1.420 80 I CB -0.099 37.780 38.000 -0.203 0.000 1.387 80 I HN -0.159 nan 8.210 nan 0.000 0.553 81 R N 4.324 124.805 120.500 -0.031 0.000 2.892 81 R HA 0.790 5.130 4.340 -0.000 0.000 0.265 81 R C -0.138 176.150 176.300 -0.020 0.000 1.025 81 R CA -0.951 55.142 56.100 -0.010 0.000 0.982 81 R CB 2.098 32.390 30.300 -0.014 0.000 1.185 81 R HN 0.786 nan 8.270 nan 0.000 0.484 82 G N 1.185 109.859 108.800 -0.212 0.000 2.739 82 G HA2 0.375 4.335 3.960 -0.000 0.000 0.291 82 G HA3 0.375 4.335 3.960 -0.000 0.000 0.291 82 G C -1.053 173.423 174.900 -0.707 0.000 1.478 82 G CA -0.647 43.829 45.100 -1.040 0.000 1.062 82 G HN 0.213 nan 8.290 nan 0.000 0.532 83 K N 2.384 122.524 120.400 -0.434 0.000 2.310 83 K HA 0.301 4.621 4.320 -0.000 0.000 0.290 83 K C 0.245 176.924 176.600 0.132 0.000 1.077 83 K CA -0.214 56.021 56.287 -0.087 0.000 0.922 83 K CB 1.352 33.825 32.500 -0.046 0.000 1.057 83 K HN 0.342 nan 8.250 nan 0.000 0.479 84 L N 2.639 123.989 121.223 0.213 0.000 2.397 84 L HA -0.003 4.337 4.340 -0.000 0.000 0.271 84 L C 1.430 178.365 176.870 0.109 0.000 1.148 84 L CA 0.080 55.067 54.840 0.245 0.000 0.825 84 L CB 0.617 42.805 42.059 0.216 0.000 1.117 84 L HN 0.786 nan 8.230 nan 0.000 0.456 85 D N 1.683 122.110 120.400 0.045 0.000 2.232 85 D HA 0.031 4.671 4.640 -0.000 0.000 0.220 85 D C 0.498 176.795 176.300 -0.004 0.000 0.982 85 D CA 1.087 55.089 54.000 0.004 0.000 0.892 85 D CB 0.594 41.373 40.800 -0.035 0.000 1.040 85 D HN 0.414 nan 8.370 nan 0.000 0.463 86 K N 0.399 120.781 120.400 -0.031 0.000 2.280 86 K HA 0.255 4.575 4.320 -0.000 0.000 0.234 86 K C -0.953 175.659 176.600 0.020 0.000 1.028 86 K CA -0.812 55.466 56.287 -0.014 0.000 0.882 86 K CB 1.144 33.621 32.500 -0.038 0.000 1.194 86 K HN -0.109 nan 8.250 nan 0.000 0.458 87 D N 0.323 120.749 120.400 0.043 0.000 2.423 87 D HA -0.023 4.617 4.640 -0.000 0.000 0.238 87 D C -1.050 175.347 176.300 0.160 0.000 1.142 87 D CA 0.679 54.734 54.000 0.091 0.000 0.884 87 D CB 0.339 41.177 40.800 0.064 0.000 1.199 87 D HN 0.206 nan 8.370 nan 0.000 0.438 88 W N 2.425 123.698 121.300 -0.046 0.000 2.543 88 W HA 0.438 5.098 4.660 -0.000 0.000 0.318 88 W C -1.270 175.210 176.519 -0.065 0.000 1.002 88 W CA -0.895 56.404 57.345 -0.076 0.000 1.302 88 W CB 0.510 29.913 29.460 -0.096 0.000 1.299 88 W HN 0.144 nan 8.180 nan 0.000 0.424 89 S N 2.610 118.370 115.700 0.099 0.000 2.599 89 S HA 0.791 5.261 4.470 -0.000 0.000 0.294 89 S C -1.018 173.507 174.600 -0.126 0.000 1.094 89 S CA -0.825 57.331 58.200 -0.073 0.000 0.931 89 S CB 2.259 65.443 63.200 -0.027 0.000 1.093 89 S HN 0.214 nan 8.310 nan 0.000 0.488 90 S N 0.497 116.095 115.700 -0.170 0.000 2.605 90 S HA 0.526 4.996 4.470 -0.000 0.000 0.279 90 S C -1.159 173.340 174.600 -0.169 0.000 1.166 90 S CA -0.579 57.498 58.200 -0.204 0.000 0.975 90 S CB -0.235 62.847 63.200 -0.197 0.000 1.111 90 S HN 0.747 nan 8.310 nan 0.000 0.465 91 F N 2.991 122.796 119.950 -0.242 0.000 3.074 91 F HA -0.187 4.340 4.527 -0.000 0.000 0.289 91 F C 1.589 177.244 175.800 -0.242 0.000 0.863 91 F CA 1.635 59.438 58.000 -0.329 0.000 1.121 91 F CB -1.524 36.992 39.000 -0.808 0.000 1.169 91 F HN 1.272 nan 8.300 nan 0.000 0.570 92 G N 0.011 108.791 108.800 -0.034 0.000 2.527 92 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.218 92 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.218 92 G C 0.363 175.257 174.900 -0.010 0.000 1.177 92 G CA -0.096 45.002 45.100 -0.002 0.000 0.695 92 G HN 0.844 nan 8.290 nan 0.000 0.517 93 I N 3.289 123.849 120.570 -0.016 0.000 2.587 93 I HA 0.389 4.559 4.170 -0.000 0.000 0.284 93 I C 0.118 176.216 176.117 -0.031 0.000 1.134 93 I CA -0.200 61.101 61.300 0.002 0.000 1.410 93 I CB 0.072 38.102 38.000 0.050 0.000 1.392 93 I HN 0.529 nan 8.210 nan 0.000 0.545 94 N N 7.617 126.301 118.700 -0.026 0.000 2.456 94 N HA 0.417 5.157 4.740 -0.000 0.000 0.288 94 N C -0.534 174.942 175.510 -0.056 0.000 1.059 94 N CA -0.795 52.228 53.050 -0.045 0.000 0.946 94 N CB 1.410 39.892 38.487 -0.009 0.000 1.150 94 N HN 0.603 nan 8.380 nan 0.000 0.479 95 I N -1.520 118.976 120.570 -0.122 0.000 2.779 95 I HA 0.740 4.910 4.170 -0.000 0.000 0.294 95 I C 0.314 176.436 176.117 0.008 0.000 1.241 95 I CA -0.746 60.483 61.300 -0.118 0.000 1.069 95 I CB -0.016 37.796 38.000 -0.313 0.000 1.772 95 I HN 0.818 nan 8.210 nan 0.000 0.582 96 G N 2.710 111.546 108.800 0.060 0.000 2.650 96 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.686 96 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.686 96 G C -0.903 174.072 174.900 0.125 0.000 1.205 96 G CA -0.916 44.254 45.100 0.116 0.000 0.781 96 G HN 0.533 nan 8.290 nan 0.000 0.648 97 K N 0.519 120.980 120.400 0.102 0.000 2.307 97 K HA 0.884 5.204 4.320 -0.000 0.000 0.239 97 K C 0.458 177.108 176.600 0.083 0.000 1.083 97 K CA -0.313 56.025 56.287 0.085 0.000 0.913 97 K CB 0.781 33.315 32.500 0.057 0.000 1.322 97 K HN 1.838 nan 8.250 nan 0.000 0.514 98 A N -0.037 122.818 122.820 0.059 0.000 2.524 98 A HA 0.407 4.727 4.320 -0.000 0.000 0.250 98 A C 1.161 178.773 177.584 0.047 0.000 1.078 98 A CA 0.993 53.059 52.037 0.048 0.000 0.761 98 A CB -1.336 17.682 19.000 0.030 0.000 1.012 98 A HN 1.071 nan 8.150 nan 0.000 0.500 99 G N 2.432 111.263 108.800 0.052 0.000 2.195 99 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.246 99 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.246 99 G C -0.091 174.839 174.900 0.051 0.000 0.984 99 G CA 0.374 45.501 45.100 0.044 0.000 0.633 99 G HN 0.824 nan 8.290 nan 0.000 0.525 100 D N 0.799 121.241 120.400 0.070 0.000 2.350 100 D HA 0.513 5.153 4.640 -0.000 0.000 0.249 100 D C 0.567 176.919 176.300 0.087 0.000 1.119 100 D CA 0.729 54.774 54.000 0.075 0.000 0.886 100 D CB 1.308 42.161 40.800 0.088 0.000 1.195 100 D HN 0.105 nan 8.370 nan 0.000 0.437 101 T N 2.098 116.689 114.554 0.062 0.000 2.780 101 T HA 0.497 4.847 4.350 -0.000 0.000 0.294 101 T C -0.515 174.236 174.700 0.086 0.000 0.949 101 T CA -0.379 61.750 62.100 0.048 0.000 1.074 101 T CB 0.039 68.916 68.868 0.016 0.000 0.910 101 T HN 0.192 nan 8.240 nan 0.000 0.501 102 I N 3.846 124.493 120.570 0.129 0.000 2.785 102 I HA 0.733 4.903 4.170 -0.000 0.000 0.302 102 I C 0.448 176.707 176.117 0.237 0.000 1.069 102 I CA -0.303 61.123 61.300 0.209 0.000 1.045 102 I CB 2.243 40.442 38.000 0.333 0.000 1.236 102 I HN 0.791 nan 8.210 nan 0.000 0.429 103 G N 4.802 113.682 108.800 0.133 0.000 2.552 103 G HA2 0.469 4.429 3.960 -0.000 0.000 0.324 103 G HA3 0.469 4.429 3.960 -0.000 0.000 0.324 103 G C 0.746 175.478 174.900 -0.280 0.000 1.217 103 G CA -0.462 44.580 45.100 -0.098 0.000 0.989 103 G HN 0.652 nan 8.290 nan 0.000 0.490 104 I N -0.868 119.197 120.570 -0.842 0.000 2.361 104 I HA -0.104 4.066 4.170 -0.000 0.000 0.251 104 I C 1.185 176.967 176.117 -0.559 0.000 1.133 104 I CA 1.129 61.869 61.300 -0.933 0.000 1.413 104 I CB -0.134 37.139 38.000 -1.212 0.000 1.073 104 I HN 0.272 nan 8.210 nan 0.000 0.424 105 F N 0.147 120.044 119.950 -0.088 0.000 2.660 105 F HA 0.120 4.647 4.527 -0.000 0.000 0.297 105 F C 0.632 176.448 175.800 0.026 0.000 1.132 105 F CA -0.037 57.975 58.000 0.020 0.000 1.372 105 F CB -0.313 38.750 39.000 0.106 0.000 1.003 105 F HN -0.048 nan 8.300 nan 0.000 0.524 106 D N 2.012 122.477 120.400 0.109 0.000 3.110 106 D HA 0.205 4.845 4.640 -0.000 0.000 0.254 106 D C 0.699 177.021 176.300 0.036 0.000 1.283 106 D CA 0.244 54.291 54.000 0.078 0.000 0.944 106 D CB 0.037 40.883 40.800 0.076 0.000 1.066 106 D HN 0.291 nan 8.370 nan 0.000 0.496 107 L N -2.481 118.776 121.223 0.057 0.000 2.812 107 L HA 0.623 4.963 4.340 -0.000 0.000 0.172 107 L C 0.347 177.244 176.870 0.044 0.000 1.892 107 L CA -0.845 54.015 54.840 0.034 0.000 2.525 107 L CB -0.087 41.968 42.059 -0.006 0.000 2.930 107 L HN -0.334 nan 8.230 nan 0.000 0.625 108 V N 0.085 120.002 119.914 0.005 0.000 2.483 108 V HA 0.432 4.552 4.120 -0.000 0.000 0.297 108 V C -0.643 175.399 176.094 -0.087 0.000 1.027 108 V CA -0.183 62.099 62.300 -0.031 0.000 0.855 108 V CB 1.613 33.402 31.823 -0.057 0.000 0.995 108 V HN 0.681 nan 8.190 nan 0.000 0.424 109 S N 6.198 121.836 115.700 -0.103 0.000 2.474 109 S HA 0.747 5.217 4.470 -0.000 0.000 0.321 109 S C -0.807 173.650 174.600 -0.238 0.000 1.080 109 S CA -0.441 57.640 58.200 -0.198 0.000 1.106 109 S CB 0.640 63.691 63.200 -0.247 0.000 0.984 109 S HN 0.465 nan 8.310 nan 0.000 0.464 110 L N 4.132 125.156 121.223 -0.333 0.000 2.387 110 L HA 0.629 4.969 4.340 -0.000 0.000 0.266 110 L C -0.027 176.739 176.870 -0.172 0.000 1.059 110 L CA -0.405 54.271 54.840 -0.273 0.000 0.801 110 L CB 0.903 42.714 42.059 -0.413 0.000 1.223 110 L HN 0.482 nan 8.230 nan 0.000 0.456 111 K N 1.809 122.181 120.400 -0.046 0.000 2.367 111 K HA 0.600 4.920 4.320 -0.000 0.000 0.263 111 K C -0.682 175.962 176.600 0.074 0.000 1.000 111 K CA -0.420 55.858 56.287 -0.015 0.000 0.891 111 K CB 1.427 33.904 32.500 -0.037 0.000 1.117 111 K HN 0.610 nan 8.250 nan 0.000 0.443 112 A N 4.247 127.122 122.820 0.092 0.000 2.425 112 A HA 0.461 4.781 4.320 -0.000 0.000 0.249 112 A C -0.216 177.373 177.584 0.008 0.000 1.084 112 A CA -0.324 51.752 52.037 0.066 0.000 0.781 112 A CB 0.169 19.197 19.000 0.046 0.000 1.019 112 A HN 0.689 nan 8.150 nan 0.000 0.490 113 L N 1.632 122.849 121.223 -0.011 0.000 2.333 113 L HA 0.511 4.851 4.340 -0.000 0.000 0.280 113 L C 0.225 177.076 176.870 -0.030 0.000 1.004 113 L CA -0.016 54.814 54.840 -0.017 0.000 0.820 113 L CB 1.845 43.897 42.059 -0.012 0.000 1.247 113 L HN 1.040 nan 8.230 nan 0.000 0.416 114 D N 0.690 121.073 120.400 -0.028 0.000 1.861 114 D HA 0.208 4.848 4.640 -0.000 0.000 0.637 114 D C 0.662 176.948 176.300 -0.024 0.000 0.769 114 D CA 0.856 54.836 54.000 -0.033 0.000 1.136 114 D CB 0.497 41.269 40.800 -0.048 0.000 1.415 114 D HN 0.697 nan 8.370 nan 0.000 0.465 115 G N -0.102 108.686 108.800 -0.019 0.000 3.138 115 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.247 115 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.247 115 G C -0.753 174.141 174.900 -0.009 0.000 1.642 115 G CA -0.031 45.066 45.100 -0.006 0.000 1.087 115 G HN 0.821 nan 8.290 nan 0.000 0.558 116 V N 1.712 121.621 119.914 -0.007 0.000 2.577 116 V HA 0.610 4.730 4.120 -0.000 0.000 0.303 116 V C 0.678 176.750 176.094 -0.036 0.000 1.042 116 V CA -0.697 61.597 62.300 -0.010 0.000 0.872 116 V CB 1.591 33.443 31.823 0.049 0.000 0.998 116 V HN 0.712 nan 8.190 nan 0.000 0.423 117 L N 5.066 126.229 121.223 -0.100 0.000 2.461 117 L HA 0.276 4.616 4.340 -0.000 0.000 0.272 117 L C -1.840 175.013 176.870 -0.029 0.000 1.197 117 L CA -1.388 53.399 54.840 -0.089 0.000 0.836 117 L CB 0.686 42.646 42.059 -0.164 0.000 1.105 117 L HN 0.439 nan 8.230 nan 0.000 0.477 118 P HA -0.153 nan 4.420 nan 0.000 0.255 118 P C -0.962 176.359 177.300 0.035 0.000 1.132 118 P CA 0.369 63.479 63.100 0.016 0.000 0.766 118 P CB -0.009 31.699 31.700 0.014 0.000 0.715 119 D N 3.150 123.584 120.400 0.056 0.000 2.433 119 D HA 0.027 4.667 4.640 -0.000 0.000 0.274 119 D C 1.382 177.754 176.300 0.120 0.000 1.344 119 D CA 0.793 54.852 54.000 0.099 0.000 0.989 119 D CB 0.369 41.258 40.800 0.148 0.000 1.116 119 D HN 0.333 nan 8.370 nan 0.000 0.533 120 G N 1.218 110.074 108.800 0.093 0.000 2.516 120 G HA2 0.310 4.270 3.960 -0.000 0.000 0.276 120 G HA3 0.310 4.270 3.960 -0.000 0.000 0.276 120 G C 0.084 175.120 174.900 0.227 0.000 1.390 120 G CA -0.559 44.617 45.100 0.127 0.000 1.050 120 G HN 0.319 nan 8.290 nan 0.000 0.519 121 V N -0.046 119.970 119.914 0.169 0.000 2.614 121 V HA 0.485 4.605 4.120 -0.000 0.000 0.291 121 V C 0.613 176.782 176.094 0.126 0.000 1.049 121 V CA -0.125 62.250 62.300 0.125 0.000 1.038 121 V CB 0.863 32.734 31.823 0.080 0.000 0.980 121 V HN 0.675 nan 8.190 nan 0.000 0.481 122 S N 2.012 117.714 115.700 0.003 0.000 2.632 122 S HA 0.640 5.110 4.470 -0.000 0.000 0.289 122 S C -1.610 172.940 174.600 -0.083 0.000 1.115 122 S CA -0.638 57.474 58.200 -0.148 0.000 0.889 122 S CB 1.985 64.886 63.200 -0.499 0.000 1.116 122 S HN 0.910 nan 8.310 nan 0.000 0.486 123 D N 0.722 121.070 120.400 -0.087 0.000 2.863 123 D HA 0.652 5.292 4.640 -0.000 0.000 0.245 123 D C 0.047 176.296 176.300 -0.085 0.000 1.211 123 D CA -0.384 53.593 54.000 -0.038 0.000 0.888 123 D CB 1.810 42.648 40.800 0.063 0.000 1.483 123 D HN 0.499 nan 8.370 nan 0.000 0.533 124 A N 2.190 124.964 122.820 -0.076 0.000 2.275 124 A HA 0.087 4.406 4.320 -0.000 0.000 0.212 124 A C 1.531 179.073 177.584 -0.071 0.000 1.201 124 A CA 0.660 52.648 52.037 -0.081 0.000 0.843 124 A CB -0.179 18.779 19.000 -0.069 0.000 0.873 124 A HN 0.472 nan 8.150 nan 0.000 0.492 125 S N -0.270 115.389 115.700 -0.069 0.000 2.603 125 S HA 0.148 4.618 4.470 -0.000 0.000 0.220 125 S C 0.781 175.318 174.600 -0.105 0.000 0.967 125 S CA -0.415 57.743 58.200 -0.070 0.000 0.920 125 S CB -0.133 63.036 63.200 -0.052 0.000 0.773 125 S HN 0.372 nan 8.310 nan 0.000 0.529 126 R N 1.128 121.547 120.500 -0.134 0.000 2.582 126 R HA 0.467 4.807 4.340 -0.000 0.000 0.271 126 R C 0.570 176.807 176.300 -0.104 0.000 1.078 126 R CA 0.129 56.123 56.100 -0.176 0.000 1.127 126 R CB 1.027 31.199 30.300 -0.214 0.000 1.038 126 R HN 0.397 nan 8.270 nan 0.000 0.500 127 T N -1.367 113.134 114.554 -0.087 0.000 2.541 127 T HA 0.142 4.492 4.350 -0.000 0.000 0.222 127 T C 0.204 174.899 174.700 -0.007 0.000 0.819 127 T CA -0.307 61.772 62.100 -0.035 0.000 1.203 127 T CB 0.578 69.434 68.868 -0.020 0.000 1.640 127 T HN 0.403 nan 8.240 nan 0.000 0.507 128 S N 1.406 117.121 115.700 0.024 0.000 2.930 128 S HA 0.374 4.844 4.470 -0.000 0.000 0.257 128 S C 1.284 175.936 174.600 0.086 0.000 1.208 128 S CA 0.163 58.392 58.200 0.048 0.000 1.233 128 S CB -0.571 62.659 63.200 0.051 0.000 0.900 128 S HN 0.669 nan 8.310 nan 0.000 0.472 129 A N 1.603 124.463 122.820 0.067 0.000 2.119 129 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 129 A C 0.845 178.317 177.584 -0.186 0.000 1.152 129 A CA 0.225 52.301 52.037 0.066 0.000 0.708 129 A CB -0.394 18.647 19.000 0.068 0.000 0.805 129 A HN 0.701 nan 8.150 nan 0.000 0.460 130 D N -2.371 118.014 120.400 -0.025 0.000 2.357 130 D HA 0.292 4.932 4.640 -0.000 0.000 0.242 130 D C 0.473 176.806 176.300 0.056 0.000 1.153 130 D CA 0.258 54.302 54.000 0.073 0.000 0.918 130 D CB 0.406 41.310 40.800 0.173 0.000 1.181 130 D HN 0.076 nan 8.370 nan 0.000 0.435 131 D N -0.442 120.002 120.400 0.072 0.000 2.808 131 D HA -0.271 4.369 4.640 -0.000 0.000 0.195 131 D C 0.822 177.307 176.300 0.309 0.000 1.057 131 D CA 1.934 56.027 54.000 0.156 0.000 1.026 131 D CB -0.527 40.314 40.800 0.068 0.000 1.115 131 D HN 0.500 nan 8.370 nan 0.000 0.421 132 K N -1.233 119.313 120.400 0.244 0.000 2.161 132 K HA 0.250 4.570 4.320 -0.000 0.000 0.205 132 K C 1.830 178.688 176.600 0.429 0.000 1.035 132 K CA 1.373 57.865 56.287 0.341 0.000 0.970 132 K CB -0.224 32.467 32.500 0.319 0.000 0.866 132 K HN 0.516 nan 8.250 nan 0.000 0.461 133 W N -1.688 119.700 121.300 0.148 0.000 2.977 133 W HA 0.242 4.902 4.660 -0.000 0.000 0.236 133 W C 0.921 177.451 176.519 0.018 0.000 1.053 133 W CA -0.242 57.127 57.345 0.040 0.000 1.375 133 W CB -0.459 29.025 29.460 0.040 0.000 0.814 133 W HN -0.078 nan 8.180 nan 0.000 0.713 134 L N 3.304 124.064 121.223 -0.772 0.000 2.056 134 L HA 0.069 4.409 4.340 -0.000 0.000 0.207 134 L C -0.647 176.173 176.870 -0.083 0.000 1.078 134 L CA 2.079 56.534 54.840 -0.642 0.000 0.749 134 L CB -1.793 39.809 42.059 -0.762 0.000 0.901 134 L HN -0.290 nan 8.230 nan 0.000 0.433 135 P HA -0.159 nan 4.420 nan 0.000 0.217 135 P C 2.179 179.328 177.300 -0.252 0.000 1.150 135 P CA 1.222 64.299 63.100 -0.038 0.000 0.832 135 P CB -0.023 31.701 31.700 0.039 0.000 0.787 136 L N -2.154 118.698 121.223 -0.619 0.000 2.046 136 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 136 L C 2.475 179.318 176.870 -0.045 0.000 1.077 136 L CA 1.594 56.115 54.840 -0.532 0.000 0.747 136 L CB -0.613 41.100 42.059 -0.577 0.000 0.896 136 L HN -0.081 nan 8.230 nan 0.000 0.432 137 Y N -0.036 120.251 120.300 -0.022 0.000 2.163 137 Y HA -0.252 4.298 4.550 -0.000 0.000 0.288 137 Y C 2.255 178.234 175.900 0.132 0.000 1.136 137 Y CA 1.753 59.916 58.100 0.105 0.000 1.147 137 Y CB -0.132 38.452 38.460 0.206 0.000 0.987 137 Y HN 0.078 nan 8.280 nan 0.000 0.509 138 L N -0.741 120.617 121.223 0.225 0.000 2.017 138 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 138 L C 2.350 179.395 176.870 0.292 0.000 1.073 138 L CA 1.434 56.422 54.840 0.247 0.000 0.745 138 L CB -0.673 41.520 42.059 0.225 0.000 0.894 138 L HN 0.255 nan 8.230 nan 0.000 0.432 139 L N -0.728 120.610 121.223 0.192 0.000 2.141 139 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 139 L C 2.637 179.646 176.870 0.231 0.000 1.094 139 L CA 1.102 56.055 54.840 0.189 0.000 0.763 139 L CB -1.030 41.075 42.059 0.077 0.000 0.908 139 L HN 0.300 nan 8.230 nan 0.000 0.437 140 G N 0.216 109.110 108.800 0.156 0.000 2.432 140 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 140 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 140 G C 1.584 176.523 174.900 0.064 0.000 1.135 140 G CA 0.486 45.692 45.100 0.177 0.000 0.767 140 G HN 0.280 nan 8.290 nan 0.000 0.550 141 L N -0.828 120.371 121.223 -0.040 0.000 2.376 141 L HA 0.038 4.378 4.340 -0.000 0.000 0.219 141 L C 2.441 179.313 176.870 0.004 0.000 1.133 141 L CA 0.419 55.091 54.840 -0.280 0.000 0.816 141 L CB -0.365 41.367 42.059 -0.545 0.000 0.933 141 L HN 0.290 nan 8.230 nan 0.000 0.449 142 Y N 1.092 121.505 120.300 0.189 0.000 2.181 142 Y HA -0.270 4.281 4.550 0.000 0.000 0.288 142 Y C 2.797 178.766 175.900 0.115 0.000 1.146 142 Y CA 1.616 59.876 58.100 0.268 0.000 1.164 142 Y CB -0.179 38.484 38.460 0.340 0.000 0.982 142 Y HN -0.005 nan 8.280 nan 0.000 0.515 143 R N -0.469 120.015 120.500 -0.026 0.000 2.115 143 R HA -0.073 4.267 4.340 -0.000 0.000 0.226 143 R C 1.905 178.138 176.300 -0.111 0.000 1.100 143 R CA 1.363 57.375 56.100 -0.147 0.000 0.980 143 R CB -0.238 30.008 30.300 -0.091 0.000 0.875 143 R HN 0.347 nan 8.270 nan 0.000 0.445 144 V N -0.125 119.749 119.914 -0.067 0.000 2.515 144 V HA -0.068 4.052 4.120 -0.000 0.000 0.250 144 V C 1.806 177.907 176.094 0.011 0.000 1.058 144 V CA 1.743 64.034 62.300 -0.015 0.000 1.064 144 V CB -0.359 31.415 31.823 -0.082 0.000 0.675 144 V HN 0.516 nan 8.190 nan 0.000 0.461 145 G N -0.461 108.321 108.800 -0.030 0.000 3.474 145 G HA2 0.092 4.052 3.960 -0.000 0.000 0.269 145 G HA3 0.092 4.052 3.960 -0.000 0.000 0.269 145 G C 1.242 176.081 174.900 -0.101 0.000 1.339 145 G CA -0.199 44.889 45.100 -0.020 0.000 1.258 145 G HN 0.227 nan 8.290 nan 0.000 0.560 146 R N -0.276 120.155 120.500 -0.115 0.000 2.302 146 R HA 0.080 4.420 4.340 -0.000 0.000 0.187 146 R C 1.095 177.362 176.300 -0.054 0.000 0.904 146 R CA 0.689 56.716 56.100 -0.122 0.000 1.105 146 R CB -0.723 29.466 30.300 -0.185 0.000 1.239 146 R HN 0.336 nan 8.270 nan 0.000 0.620 147 T N -0.205 114.335 114.554 -0.023 0.000 2.729 147 T HA 0.197 4.547 4.350 -0.000 0.000 0.296 147 T C 0.833 175.546 174.700 0.021 0.000 0.928 147 T CA -0.343 61.767 62.100 0.016 0.000 1.045 147 T CB 2.125 71.021 68.868 0.048 0.000 0.902 147 T HN 0.067 nan 8.240 nan 0.000 0.500 148 Q N 2.345 122.148 119.800 0.005 0.000 2.269 148 Q HA 0.128 4.468 4.340 -0.000 0.000 0.201 148 Q C 0.525 176.531 176.000 0.009 0.000 0.946 148 Q CA 0.415 56.202 55.803 -0.026 0.000 0.877 148 Q CB 0.039 28.762 28.738 -0.026 0.000 0.963 148 Q HN 0.759 nan 8.270 nan 0.000 0.472 149 M N 0.823 120.462 119.600 0.065 0.000 2.226 149 M HA 0.083 4.563 4.480 -0.000 0.000 0.324 149 M C -1.851 174.588 176.300 0.231 0.000 1.112 149 M CA -1.531 53.831 55.300 0.104 0.000 1.176 149 M CB 0.378 33.022 32.600 0.074 0.000 1.430 149 M HN -0.166 nan 8.290 nan 0.000 0.462 150 P HA -0.127 nan 4.420 nan 0.000 0.278 150 P C -0.187 177.147 177.300 0.057 0.000 1.366 150 P CA 0.846 64.093 63.100 0.244 0.000 0.750 150 P CB -0.540 31.233 31.700 0.121 0.000 1.271 151 E N -1.313 118.952 120.200 0.107 0.000 2.479 151 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 151 E C 1.322 177.942 176.600 0.033 0.000 1.049 151 E CA -0.189 56.229 56.400 0.029 0.000 0.870 151 E CB -0.819 28.907 29.700 0.044 0.000 0.944 151 E HN 0.394 nan 8.360 nan 0.000 0.492 152 Y N 0.516 120.828 120.300 0.020 0.000 2.352 152 Y HA 0.084 4.634 4.550 -0.000 0.000 0.292 152 Y C 2.096 178.020 175.900 0.040 0.000 1.136 152 Y CA 0.396 58.514 58.100 0.030 0.000 1.227 152 Y CB -0.232 38.251 38.460 0.039 0.000 0.991 152 Y HN -0.159 nan 8.280 nan 0.000 0.545 153 R N 1.020 121.109 120.500 -0.684 0.000 2.073 153 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 153 R C 2.355 178.558 176.300 -0.163 0.000 1.134 153 R CA 1.748 57.572 56.100 -0.459 0.000 0.952 153 R CB -0.303 29.705 30.300 -0.487 0.000 0.850 153 R HN 0.397 nan 8.270 nan 0.000 0.433 154 K N 1.080 121.413 120.400 -0.112 0.000 2.063 154 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 154 K C 1.879 178.502 176.600 0.039 0.000 1.048 154 K CA 1.600 57.870 56.287 -0.027 0.000 0.928 154 K CB 0.079 32.571 32.500 -0.013 0.000 0.713 154 K HN 0.075 nan 8.250 nan 0.000 0.442 155 K N 0.236 120.673 120.400 0.063 0.000 2.103 155 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 155 K C 2.079 178.787 176.600 0.180 0.000 1.052 155 K CA 0.710 57.087 56.287 0.150 0.000 0.945 155 K CB -0.080 32.483 32.500 0.106 0.000 0.722 155 K HN 0.069 nan 8.250 nan 0.000 0.443 156 L N 0.943 122.224 121.223 0.096 0.000 2.056 156 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 156 L C 2.045 178.953 176.870 0.064 0.000 1.078 156 L CA 1.540 56.428 54.840 0.079 0.000 0.749 156 L CB -0.217 41.895 42.059 0.088 0.000 0.901 156 L HN 0.128 nan 8.230 nan 0.000 0.433 157 M N -0.901 118.719 119.600 0.034 0.000 2.213 157 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 157 M C 1.633 177.945 176.300 0.019 0.000 1.062 157 M CA 1.343 56.655 55.300 0.019 0.000 1.105 157 M CB -1.248 31.346 32.600 -0.010 0.000 1.385 157 M HN 0.241 nan 8.290 nan 0.000 0.417 158 D N -0.370 120.049 120.400 0.032 0.000 2.289 158 D HA 0.022 4.662 4.640 -0.000 0.000 0.207 158 D C 2.049 178.179 176.300 -0.283 0.000 0.966 158 D CA 1.041 55.029 54.000 -0.021 0.000 0.868 158 D CB -0.340 40.542 40.800 0.136 0.000 0.943 158 D HN 0.407 nan 8.370 nan 0.000 0.514 159 G N 0.459 109.121 108.800 -0.229 0.000 2.394 159 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.215 159 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.215 159 G C 1.579 176.423 174.900 -0.093 0.000 1.165 159 G CA 0.195 45.089 45.100 -0.343 0.000 0.784 159 G HN 0.235 nan 8.290 nan 0.000 0.535 160 L N 0.628 121.881 121.223 0.050 0.000 2.093 160 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 160 L C 3.141 180.045 176.870 0.056 0.000 1.085 160 L CA 1.450 56.381 54.840 0.151 0.000 0.755 160 L CB -0.859 41.338 42.059 0.231 0.000 0.904 160 L HN 0.144 nan 8.230 nan 0.000 0.435 161 T N -0.823 113.727 114.554 -0.006 0.000 2.720 161 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 161 T C 1.666 176.337 174.700 -0.048 0.000 1.037 161 T CA 1.886 63.972 62.100 -0.024 0.000 1.144 161 T CB -0.361 68.488 68.868 -0.032 0.000 0.864 161 T HN 0.337 nan 8.240 nan 0.000 0.444 162 N N 0.651 119.282 118.700 -0.115 0.000 2.331 162 N HA -0.086 4.654 4.740 -0.000 0.000 0.180 162 N C 2.008 177.514 175.510 -0.007 0.000 1.019 162 N CA 0.616 53.609 53.050 -0.094 0.000 0.881 162 N CB -0.005 38.344 38.487 -0.230 0.000 0.972 162 N HN 0.596 nan 8.380 nan 0.000 0.435 163 Q N -0.833 118.979 119.800 0.019 0.000 2.311 163 Q HA 0.010 4.350 4.340 -0.000 0.000 0.203 163 Q C 1.501 177.454 176.000 -0.078 0.000 0.954 163 Q CA 1.010 56.839 55.803 0.045 0.000 0.885 163 Q CB -0.296 28.509 28.738 0.112 0.000 0.963 163 Q HN 0.257 nan 8.270 nan 0.000 0.471 164 C N 1.173 120.434 119.300 -0.064 0.000 2.456 164 C HA 0.084 4.544 4.460 -0.000 0.000 0.279 164 C C 1.873 176.831 174.990 -0.053 0.000 1.427 164 C CA 0.500 59.468 59.018 -0.082 0.000 1.778 164 C CB -0.564 27.152 27.740 -0.039 0.000 1.842 164 C HN 0.503 nan 8.230 nan 0.000 0.531 165 K N -0.005 120.384 120.400 -0.018 0.000 2.504 165 K HA 0.004 4.324 4.320 -0.000 0.000 0.195 165 K C 1.656 178.267 176.600 0.018 0.000 1.036 165 K CA 0.711 57.002 56.287 0.007 0.000 0.984 165 K CB 0.017 32.535 32.500 0.029 0.000 0.788 165 K HN 0.452 nan 8.250 nan 0.000 0.488 166 M N -0.023 119.578 119.600 0.002 0.000 2.473 166 M HA 0.201 4.681 4.480 -0.000 0.000 0.230 166 M C 1.842 178.110 176.300 -0.053 0.000 1.226 166 M CA 0.997 56.309 55.300 0.022 0.000 1.235 166 M CB -0.540 32.121 32.600 0.102 0.000 1.162 166 M HN 0.016 nan 8.290 nan 0.000 0.486 167 I N -2.431 118.030 120.570 -0.182 0.000 4.587 167 I HA 0.405 4.575 4.170 -0.000 0.000 0.181 167 I C -0.083 175.870 176.117 -0.273 0.000 0.749 167 I CA -1.029 60.144 61.300 -0.212 0.000 1.896 167 I CB -0.018 37.851 38.000 -0.217 0.000 1.139 167 I HN 0.013 nan 8.210 nan 0.000 0.374 168 N N 1.893 120.398 118.700 -0.325 0.000 2.444 168 N HA 0.151 4.891 4.740 -0.000 0.000 0.255 168 N C -0.827 174.439 175.510 -0.406 0.000 1.255 168 N CA -0.116 52.756 53.050 -0.297 0.000 0.933 168 N CB 0.341 38.681 38.487 -0.245 0.000 1.143 168 N HN 0.469 nan 8.380 nan 0.000 0.453 169 E N 1.433 121.428 120.200 -0.341 0.000 2.166 169 E HA 0.066 4.416 4.350 -0.000 0.000 0.279 169 E C -0.428 175.676 176.600 -0.828 0.000 1.095 169 E CA 0.232 56.344 56.400 -0.481 0.000 0.888 169 E CB 0.448 30.009 29.700 -0.231 0.000 1.041 169 E HN 0.289 nan 8.360 nan 0.000 0.414 170 Q N 2.604 121.796 119.800 -1.014 0.000 2.305 170 Q HA 0.420 4.760 4.340 -0.000 0.000 0.271 170 Q C -1.355 174.105 176.000 -0.901 0.000 1.046 170 Q CA -0.610 54.633 55.803 -0.935 0.000 0.798 170 Q CB 1.626 30.078 28.738 -0.477 0.000 1.286 170 Q HN 0.401 nan 8.270 nan 0.000 0.435 171 F N 0.691 120.605 119.950 -0.061 0.000 2.518 171 F HA 0.415 4.942 4.527 0.000 0.000 0.323 171 F C 0.598 176.402 175.800 0.007 0.000 1.129 171 F CA -0.738 57.264 58.000 0.003 0.000 0.920 171 F CB 1.704 40.733 39.000 0.049 0.000 1.160 171 F HN 0.489 nan 8.300 nan 0.000 0.440 172 E N 1.272 121.587 120.200 0.191 0.000 2.207 172 E HA 0.190 4.540 4.350 -0.000 0.000 0.197 172 E C -2.183 174.521 176.600 0.173 0.000 0.914 172 E CA 0.142 56.605 56.400 0.106 0.000 0.914 172 E CB -0.586 29.122 29.700 0.014 0.000 0.893 172 E HN 0.337 nan 8.360 nan 0.000 0.479 173 P HA 0.137 nan 4.420 nan 0.000 0.276 173 P C -0.263 177.137 177.300 0.167 0.000 1.244 173 P CA -0.206 63.028 63.100 0.224 0.000 0.801 173 P CB 0.788 32.697 31.700 0.347 0.000 1.006 174 L N 0.555 121.831 121.223 0.089 0.000 2.464 174 L HA 0.117 4.457 4.340 -0.000 0.000 0.224 174 L C 1.849 178.760 176.870 0.068 0.000 1.219 174 L CA -0.305 54.572 54.840 0.062 0.000 0.831 174 L CB -0.013 42.060 42.059 0.023 0.000 1.284 174 L HN 0.144 nan 8.230 nan 0.000 0.522 175 V N -0.446 119.500 119.914 0.053 0.000 2.436 175 V HA -0.021 4.099 4.120 -0.000 0.000 0.240 175 V C -0.566 175.557 176.094 0.047 0.000 1.040 175 V CA 0.822 63.166 62.300 0.074 0.000 1.052 175 V CB -1.686 30.174 31.823 0.062 0.000 0.707 175 V HN 0.802 nan 8.190 nan 0.000 0.469 176 P HA -0.105 nan 4.420 nan 0.000 0.214 176 P C 1.142 178.400 177.300 -0.070 0.000 1.162 176 P CA 1.329 64.419 63.100 -0.017 0.000 0.871 176 P CB 0.060 31.751 31.700 -0.015 0.000 0.783 177 E N -0.701 119.451 120.200 -0.081 0.000 2.465 177 E HA 0.118 4.468 4.350 -0.000 0.000 0.191 177 E C 1.942 178.416 176.600 -0.211 0.000 1.053 177 E CA 0.122 56.442 56.400 -0.133 0.000 0.869 177 E CB -0.250 29.389 29.700 -0.101 0.000 0.977 177 E HN 0.279 nan 8.360 nan 0.000 0.483 178 G N 1.568 110.258 108.800 -0.182 0.000 2.421 178 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 178 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 178 G C 1.607 176.098 174.900 -0.681 0.000 1.171 178 G CA 0.196 45.136 45.100 -0.267 0.000 0.775 178 G HN 0.114 nan 8.290 nan 0.000 0.543 179 R N 0.371 120.592 120.500 -0.464 0.000 2.237 179 R HA -0.047 4.293 4.340 -0.000 0.000 0.219 179 R C 1.659 177.592 176.300 -0.612 0.000 1.080 179 R CA 0.965 56.754 56.100 -0.518 0.000 0.995 179 R CB -0.171 29.891 30.300 -0.397 0.000 0.875 179 R HN 0.270 nan 8.270 nan 0.000 0.462 180 D N 0.722 120.806 120.400 -0.526 0.000 2.144 180 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 180 D C 1.810 177.817 176.300 -0.488 0.000 0.978 180 D CA 1.350 55.108 54.000 -0.402 0.000 0.833 180 D CB -0.064 40.571 40.800 -0.275 0.000 0.961 180 D HN 0.450 nan 8.370 nan 0.000 0.470 181 I N -2.190 117.969 120.570 -0.686 0.000 2.928 181 I HA -0.099 4.071 4.170 -0.000 0.000 0.266 181 I C 1.578 177.138 176.117 -0.928 0.000 1.234 181 I CA 0.687 61.620 61.300 -0.611 0.000 1.483 181 I CB -0.358 37.396 38.000 -0.410 0.000 1.097 181 I HN -0.252 nan 8.210 nan 0.000 0.455 182 F N 1.902 121.342 119.950 -0.849 0.000 2.219 182 F HA 0.023 4.550 4.527 -0.000 0.000 0.294 182 F C 2.075 177.393 175.800 -0.803 0.000 1.086 182 F CA 0.438 57.672 58.000 -1.277 0.000 1.330 182 F CB -1.373 37.189 39.000 -0.729 0.000 1.047 182 F HN 0.034 nan 8.300 nan 0.000 0.495 183 D N 0.807 121.023 120.400 -0.307 0.000 2.172 183 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 183 D C 2.485 178.731 176.300 -0.090 0.000 0.999 183 D CA 1.362 55.272 54.000 -0.151 0.000 0.856 183 D CB -0.734 39.979 40.800 -0.145 0.000 0.934 183 D HN 0.125 nan 8.370 nan 0.000 0.453 184 V N 0.416 120.245 119.914 -0.140 0.000 2.392 184 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 184 V C 2.142 178.336 176.094 0.166 0.000 1.059 184 V CA 1.252 63.557 62.300 0.008 0.000 1.051 184 V CB -0.634 31.206 31.823 0.028 0.000 0.658 184 V HN 0.260 nan 8.190 nan 0.000 0.455 185 W N 0.972 122.244 121.300 -0.046 0.000 2.342 185 W HA -0.026 4.634 4.660 0.000 0.000 0.297 185 W C 2.565 179.129 176.519 0.074 0.000 1.213 185 W CA 0.998 58.238 57.345 -0.175 0.000 1.251 185 W CB -1.759 27.351 29.460 -0.583 0.000 1.136 185 W HN 0.355 nan 8.180 nan 0.000 0.526 186 G N 0.566 109.613 108.800 0.412 0.000 2.462 186 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 186 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 186 G C 1.424 176.495 174.900 0.284 0.000 1.121 186 G CA 1.022 46.388 45.100 0.444 0.000 0.758 186 G HN 0.218 nan 8.290 nan 0.000 0.559 187 N N 0.628 119.447 118.700 0.199 0.000 2.416 187 N HA -0.018 4.722 4.740 -0.000 0.000 0.177 187 N C 0.369 175.956 175.510 0.128 0.000 1.036 187 N CA 0.182 53.311 53.050 0.131 0.000 0.901 187 N CB 0.103 38.642 38.487 0.087 0.000 0.976 187 N HN 0.301 nan 8.380 nan 0.000 0.444 188 D N 1.254 121.753 120.400 0.166 0.000 2.358 188 D HA 0.014 4.654 4.640 -0.000 0.000 0.258 188 D C 1.097 177.496 176.300 0.164 0.000 1.223 188 D CA 0.007 54.094 54.000 0.145 0.000 0.886 188 D CB 1.061 41.946 40.800 0.141 0.000 1.120 188 D HN 0.126 nan 8.370 nan 0.000 0.482 189 S N 3.871 119.637 115.700 0.110 0.000 2.387 189 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 189 S C 1.463 176.115 174.600 0.088 0.000 1.026 189 S CA 0.427 58.681 58.200 0.089 0.000 0.972 189 S CB -0.018 63.225 63.200 0.071 0.000 0.814 189 S HN 0.492 nan 8.310 nan 0.000 0.477 190 N N 0.768 119.535 118.700 0.112 0.000 2.166 190 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 190 N C 1.472 177.038 175.510 0.093 0.000 1.019 190 N CA 1.508 54.623 53.050 0.108 0.000 0.856 190 N CB -0.599 37.960 38.487 0.121 0.000 0.993 190 N HN 0.628 nan 8.380 nan 0.000 0.426 191 Y N 2.265 122.562 120.300 -0.005 0.000 2.114 191 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 191 Y C 2.667 178.511 175.900 -0.093 0.000 1.143 191 Y CA 2.355 60.436 58.100 -0.032 0.000 1.135 191 Y CB -0.873 37.584 38.460 -0.004 0.000 0.980 191 Y HN 0.148 nan 8.280 nan 0.000 0.499 192 T N -2.072 112.400 114.554 -0.136 0.000 2.833 192 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 192 T C 1.737 176.196 174.700 -0.401 0.000 1.054 192 T CA 1.662 63.552 62.100 -0.351 0.000 1.135 192 T CB -0.366 68.432 68.868 -0.116 0.000 0.869 192 T HN 0.314 nan 8.240 nan 0.000 0.466 193 K N 0.628 120.875 120.400 -0.256 0.000 2.211 193 K HA 0.191 4.511 4.320 -0.000 0.000 0.203 193 K C 2.128 178.577 176.600 -0.253 0.000 1.050 193 K CA 1.013 57.138 56.287 -0.270 0.000 0.945 193 K CB -0.304 32.182 32.500 -0.022 0.000 0.732 193 K HN 0.419 nan 8.250 nan 0.000 0.451 194 I N 0.524 120.971 120.570 -0.204 0.000 2.202 194 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 194 I C 2.346 178.293 176.117 -0.284 0.000 1.091 194 I CA 0.956 62.166 61.300 -0.151 0.000 1.368 194 I CB -0.477 37.483 38.000 -0.066 0.000 1.058 194 I HN 0.022 nan 8.210 nan 0.000 0.410 195 V N 0.121 119.757 119.914 -0.463 0.000 2.490 195 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 195 V C 2.479 178.350 176.094 -0.371 0.000 1.061 195 V CA 1.798 63.830 62.300 -0.447 0.000 1.064 195 V CB -0.952 30.428 31.823 -0.739 0.000 0.670 195 V HN 0.324 nan 8.190 nan 0.000 0.461 196 A N 0.461 122.958 122.820 -0.538 0.000 1.929 196 A HA 0.219 4.539 4.320 -0.000 0.000 0.216 196 A C 2.517 179.706 177.584 -0.659 0.000 1.176 196 A CA 1.976 53.538 52.037 -0.790 0.000 0.628 196 A CB -1.030 17.108 19.000 -1.436 0.000 0.816 196 A HN 0.992 nan 8.150 nan 0.000 0.444 197 A N -0.416 122.200 122.820 -0.340 0.000 1.877 197 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 197 A C 2.229 179.780 177.584 -0.054 0.000 1.186 197 A CA 1.778 53.806 52.037 -0.015 0.000 0.620 197 A CB -0.977 17.988 19.000 -0.058 0.000 0.822 197 A HN 0.357 nan 8.150 nan 0.000 0.443 198 V N 0.399 120.269 119.914 -0.074 0.000 2.261 198 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 198 V C 2.345 178.611 176.094 0.287 0.000 1.047 198 V CA 2.584 64.965 62.300 0.134 0.000 1.015 198 V CB -0.858 31.049 31.823 0.140 0.000 0.642 198 V HN 0.679 nan 8.190 nan 0.000 0.446 199 D N -0.894 119.579 120.400 0.122 0.000 2.144 199 D HA -0.214 4.426 4.640 -0.000 0.000 0.199 199 D C 2.133 178.560 176.300 0.211 0.000 0.984 199 D CA 1.461 55.583 54.000 0.203 0.000 0.834 199 D CB -0.099 40.832 40.800 0.218 0.000 0.955 199 D HN 0.363 nan 8.370 nan 0.000 0.465 200 M N -1.074 118.506 119.600 -0.035 0.000 2.200 200 M HA -0.061 4.418 4.480 -0.000 0.000 0.265 200 M C 1.652 178.102 176.300 0.249 0.000 1.066 200 M CA 0.955 56.283 55.300 0.047 0.000 1.127 200 M CB -0.081 32.425 32.600 -0.156 0.000 1.379 200 M HN 0.103 nan 8.290 nan 0.000 0.420 201 F N 0.328 120.328 119.950 0.084 0.000 2.113 201 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 201 F C 1.151 176.884 175.800 -0.111 0.000 1.103 201 F CA 1.681 59.687 58.000 0.011 0.000 1.248 201 F CB -0.223 38.654 39.000 -0.205 0.000 0.999 201 F HN 0.062 nan 8.300 nan 0.000 0.475 202 F N -1.266 118.803 119.950 0.199 0.000 2.797 202 F HA 0.023 4.550 4.527 -0.000 0.000 0.302 202 F C 2.362 178.181 175.800 0.032 0.000 1.130 202 F CA 0.479 58.533 58.000 0.090 0.000 1.387 202 F CB -0.787 38.320 39.000 0.179 0.000 1.107 202 F HN 0.156 nan 8.300 nan 0.000 0.577 203 H N -0.568 118.551 119.070 0.082 0.000 2.502 203 H HA -0.066 4.490 4.556 -0.000 0.000 0.283 203 H C 2.015 177.209 175.328 -0.224 0.000 1.015 203 H CA 1.168 57.217 56.048 0.001 0.000 1.298 203 H CB 0.270 30.077 29.762 0.075 0.000 1.411 203 H HN 0.278 nan 8.280 nan 0.000 0.556 204 M N 0.113 119.468 119.600 -0.409 0.000 2.171 204 M HA 0.020 4.500 4.480 -0.000 0.000 0.260 204 M C -0.058 175.693 176.300 -0.916 0.000 1.087 204 M CA 1.344 56.083 55.300 -0.936 0.000 1.154 204 M CB -0.068 31.527 32.600 -1.675 0.000 1.331 204 M HN 0.029 nan 8.290 nan 0.000 0.431 205 F N 1.107 120.773 119.950 -0.472 0.000 2.441 205 F HA 0.349 4.876 4.527 -0.000 0.000 0.337 205 F C 0.961 176.735 175.800 -0.044 0.000 1.182 205 F CA -0.375 57.443 58.000 -0.304 0.000 1.279 205 F CB -0.468 38.271 39.000 -0.435 0.000 1.614 205 F HN 0.063 nan 8.300 nan 0.000 0.574 206 K N 0.594 121.023 120.400 0.049 0.000 2.365 206 K HA -0.042 4.278 4.320 -0.000 0.000 0.199 206 K C 1.272 177.953 176.600 0.135 0.000 1.045 206 K CA 0.745 57.088 56.287 0.093 0.000 0.962 206 K CB 0.097 32.580 32.500 -0.028 0.000 0.759 206 K HN 0.447 nan 8.250 nan 0.000 0.469 207 K N 0.145 120.626 120.400 0.135 0.000 2.444 207 K HA 0.018 4.338 4.320 -0.000 0.000 0.193 207 K C 0.532 177.218 176.600 0.143 0.000 1.024 207 K CA -0.018 56.333 56.287 0.108 0.000 1.077 207 K CB 0.077 32.616 32.500 0.064 0.000 0.833 207 K HN 0.170 nan 8.250 nan 0.000 0.517 208 H N 1.834 120.999 119.070 0.159 0.000 2.679 208 H HA -0.032 4.524 4.556 -0.000 0.000 0.369 208 H C 0.926 176.326 175.328 0.120 0.000 1.178 208 H CA 0.826 56.984 56.048 0.183 0.000 1.419 208 H CB 1.108 31.112 29.762 0.403 0.000 1.458 208 H HN 0.288 nan 8.280 nan 0.000 0.605 209 E N 1.140 121.344 120.200 0.007 0.000 2.299 209 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 209 E C 1.183 177.844 176.600 0.101 0.000 0.998 209 E CA 0.431 56.858 56.400 0.046 0.000 0.851 209 E CB -0.074 29.605 29.700 -0.036 0.000 0.795 209 E HN 0.270 nan 8.360 nan 0.000 0.492 210 C N 1.428 120.879 119.300 0.251 0.000 2.524 210 C HA 0.408 4.868 4.460 -0.000 0.000 0.301 210 C C 2.106 176.689 174.990 -0.677 0.000 1.296 210 C CA 0.255 59.105 59.018 -0.281 0.000 1.683 210 C CB -1.402 26.082 27.740 -0.427 0.000 1.764 210 C HN 0.578 nan 8.230 nan 0.000 0.597 211 A N 0.262 122.927 122.820 -0.257 0.000 2.167 211 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 211 A C 2.152 179.692 177.584 -0.074 0.000 1.151 211 A CA 1.287 53.166 52.037 -0.263 0.000 0.735 211 A CB -0.309 18.745 19.000 0.091 0.000 0.802 211 A HN 0.526 nan 8.150 nan 0.000 0.467 212 S N -0.252 115.482 115.700 0.057 0.000 2.442 212 S HA -0.092 4.378 4.470 -0.000 0.000 0.236 212 S C 1.278 176.050 174.600 0.286 0.000 1.007 212 S CA 0.886 59.201 58.200 0.191 0.000 0.965 212 S CB -0.480 62.856 63.200 0.227 0.000 0.773 212 S HN 0.565 nan 8.310 nan 0.000 0.504 213 F N 1.840 121.722 119.950 -0.113 0.000 2.333 213 F HA 0.069 4.596 4.527 -0.000 0.000 0.300 213 F C 2.187 177.994 175.800 0.011 0.000 1.083 213 F CA 0.295 58.254 58.000 -0.069 0.000 1.395 213 F CB -0.535 38.342 39.000 -0.204 0.000 1.056 213 F HN 0.096 nan 8.300 nan 0.000 0.529 214 R N -1.240 119.363 120.500 0.172 0.000 2.341 214 R HA -0.213 4.127 4.340 -0.000 0.000 0.213 214 R C 1.917 178.330 176.300 0.189 0.000 1.082 214 R CA 0.527 56.734 56.100 0.179 0.000 1.017 214 R CB -0.629 29.774 30.300 0.171 0.000 0.860 214 R HN 0.330 nan 8.270 nan 0.000 0.473 215 Y N -0.026 120.335 120.300 0.102 0.000 2.069 215 Y HA -0.274 4.276 4.550 -0.000 0.000 0.278 215 Y C 2.156 178.114 175.900 0.098 0.000 1.175 215 Y CA 2.090 60.244 58.100 0.089 0.000 1.134 215 Y CB -0.501 38.001 38.460 0.069 0.000 0.965 215 Y HN 0.039 nan 8.280 nan 0.000 0.498 216 G N -2.057 106.834 108.800 0.151 0.000 2.426 216 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.214 216 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.214 216 G C 1.543 176.550 174.900 0.178 0.000 1.156 216 G CA 0.930 46.098 45.100 0.114 0.000 0.802 216 G HN 0.495 nan 8.290 nan 0.000 0.534 217 T N -1.011 113.644 114.554 0.168 0.000 3.118 217 T HA 0.127 4.477 4.350 -0.000 0.000 0.260 217 T C 2.229 177.044 174.700 0.192 0.000 1.139 217 T CA 0.479 62.677 62.100 0.163 0.000 1.085 217 T CB -0.028 68.898 68.868 0.097 0.000 0.934 217 T HN 0.210 nan 8.240 nan 0.000 0.518 218 I N 2.092 122.749 120.570 0.145 0.000 2.286 218 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 218 I C 2.340 178.535 176.117 0.131 0.000 1.115 218 I CA 1.358 62.738 61.300 0.134 0.000 1.392 218 I CB -0.046 37.997 38.000 0.072 0.000 1.065 218 I HN 0.300 nan 8.210 nan 0.000 0.418 219 V N -1.233 118.753 119.914 0.120 0.000 3.305 219 V HA -0.109 4.011 4.120 -0.000 0.000 0.269 219 V C 2.303 178.493 176.094 0.160 0.000 1.157 219 V CA 1.401 63.762 62.300 0.102 0.000 1.157 219 V CB -1.408 30.426 31.823 0.019 0.000 0.772 219 V HN 0.587 nan 8.190 nan 0.000 0.498 220 S N 0.223 116.073 115.700 0.251 0.000 2.461 220 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 220 S C 1.345 175.967 174.600 0.036 0.000 1.005 220 S CA 0.190 58.533 58.200 0.237 0.000 0.942 220 S CB -0.436 62.905 63.200 0.235 0.000 0.776 220 S HN 0.704 nan 8.310 nan 0.000 0.514 221 R N 0.376 120.828 120.500 -0.080 0.000 2.316 221 R HA 0.255 4.595 4.340 -0.000 0.000 0.314 221 R C -0.787 175.361 176.300 -0.254 0.000 1.069 221 R CA -0.256 55.517 56.100 -0.546 0.000 0.959 221 R CB -0.486 29.594 30.300 -0.366 0.000 0.987 221 R HN 0.297 nan 8.270 nan 0.000 0.446 222 F N 2.410 122.204 119.950 -0.260 0.000 3.057 222 F HA -0.357 4.170 4.527 0.000 0.000 0.287 222 F C 1.332 177.113 175.800 -0.031 0.000 0.834 222 F CA 1.431 59.368 58.000 -0.105 0.000 1.147 222 F CB -1.728 37.232 39.000 -0.067 0.000 1.245 222 F HN 0.693 nan 8.300 nan 0.000 0.509 223 K N -0.150 120.294 120.400 0.074 0.000 2.020 223 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 223 K C 0.495 177.120 176.600 0.041 0.000 1.050 223 K CA 2.315 58.638 56.287 0.061 0.000 0.929 223 K CB -0.124 32.400 32.500 0.039 0.000 0.714 223 K HN 0.280 nan 8.250 nan 0.000 0.443 224 D N -0.080 120.319 120.400 -0.001 0.000 3.088 224 D HA 0.180 4.820 4.640 -0.000 0.000 0.310 224 D C -0.882 175.520 176.300 0.170 0.000 1.351 224 D CA -0.236 53.724 54.000 -0.067 0.000 0.921 224 D CB 0.553 41.083 40.800 -0.451 0.000 1.045 224 D HN 0.256 nan 8.370 nan 0.000 0.504 225 C N 0.721 120.177 119.300 0.261 0.000 3.025 225 C HA 0.370 4.830 4.460 -0.000 0.000 0.240 225 C C 1.892 177.048 174.990 0.277 0.000 2.061 225 C CA -0.568 58.654 59.018 0.341 0.000 1.571 225 C CB -0.424 27.538 27.740 0.370 0.000 3.075 225 C HN 0.492 nan 8.230 nan 0.000 0.479 226 A N 0.818 123.824 122.820 0.311 0.000 2.015 226 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 226 A C 2.287 180.066 177.584 0.325 0.000 1.163 226 A CA 1.890 54.097 52.037 0.283 0.000 0.646 226 A CB -0.262 18.928 19.000 0.317 0.000 0.806 226 A HN 0.721 nan 8.150 nan 0.000 0.448 227 A N -0.173 122.880 122.820 0.388 0.000 1.972 227 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 227 A C 2.072 179.918 177.584 0.436 0.000 1.169 227 A CA 1.449 53.773 52.037 0.478 0.000 0.635 227 A CB -0.476 18.766 19.000 0.403 0.000 0.810 227 A HN 0.490 nan 8.150 nan 0.000 0.446 228 L N -1.214 120.167 121.223 0.264 0.000 2.179 228 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 228 L C 2.992 179.968 176.870 0.177 0.000 1.096 228 L CA 0.770 55.717 54.840 0.178 0.000 0.779 228 L CB -0.426 41.613 42.059 -0.034 0.000 0.922 228 L HN 0.408 nan 8.230 nan 0.000 0.443 229 A N -0.143 122.749 122.820 0.121 0.000 1.930 229 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 229 A C 2.348 180.044 177.584 0.185 0.000 1.175 229 A CA 2.050 54.141 52.037 0.091 0.000 0.627 229 A CB -0.809 18.220 19.000 0.048 0.000 0.815 229 A HN 0.357 nan 8.150 nan 0.000 0.443 230 T N -0.757 113.960 114.554 0.270 0.000 2.788 230 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 230 T C 1.589 176.531 174.700 0.404 0.000 1.044 230 T CA 1.554 63.818 62.100 0.274 0.000 1.139 230 T CB -0.345 68.682 68.868 0.265 0.000 0.867 230 T HN 0.457 nan 8.240 nan 0.000 0.454 231 F N 1.960 122.162 119.950 0.420 0.000 2.163 231 F HA 0.205 4.731 4.527 -0.000 0.000 0.297 231 F C 2.375 178.305 175.800 0.217 0.000 1.094 231 F CA 0.903 59.167 58.000 0.441 0.000 1.290 231 F CB -0.810 38.385 39.000 0.324 0.000 1.017 231 F HN 0.152 nan 8.300 nan 0.000 0.483 232 G N -1.556 107.307 108.800 0.105 0.000 2.402 232 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.216 232 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.216 232 G C 1.463 176.343 174.900 -0.033 0.000 1.162 232 G CA 1.024 46.099 45.100 -0.041 0.000 0.777 232 G HN 0.506 nan 8.290 nan 0.000 0.539 233 H N -0.096 118.944 119.070 -0.051 0.000 2.421 233 H HA 0.033 4.589 4.556 -0.000 0.000 0.298 233 H C 2.245 177.500 175.328 -0.122 0.000 1.087 233 H CA 1.311 57.313 56.048 -0.076 0.000 1.330 233 H CB -0.107 29.620 29.762 -0.058 0.000 1.388 233 H HN 0.252 nan 8.280 nan 0.000 0.526 234 L N -0.642 120.483 121.223 -0.163 0.000 2.109 234 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 234 L C 2.277 178.989 176.870 -0.264 0.000 1.086 234 L CA 1.318 56.009 54.840 -0.249 0.000 0.760 234 L CB -0.824 41.164 42.059 -0.117 0.000 0.910 234 L HN 0.414 nan 8.230 nan 0.000 0.437 235 C N -0.386 118.749 119.300 -0.275 0.000 2.440 235 C HA -0.087 4.373 4.460 -0.000 0.000 0.278 235 C C 2.721 177.590 174.990 -0.202 0.000 1.295 235 C CA 0.401 59.271 59.018 -0.248 0.000 1.738 235 C CB -0.804 26.751 27.740 -0.309 0.000 1.987 235 C HN 0.432 nan 8.230 nan 0.000 0.492 236 K N 0.410 120.685 120.400 -0.209 0.000 2.103 236 K HA 0.067 4.387 4.320 -0.000 0.000 0.204 236 K C 1.771 178.237 176.600 -0.223 0.000 1.052 236 K CA 1.008 57.187 56.287 -0.180 0.000 0.945 236 K CB -0.450 31.967 32.500 -0.138 0.000 0.722 236 K HN 0.536 nan 8.250 nan 0.000 0.443 237 I N 1.468 121.842 120.570 -0.327 0.000 2.716 237 I HA -0.186 3.984 4.170 -0.000 0.000 0.259 237 I C 1.841 177.769 176.117 -0.315 0.000 1.172 237 I CA 1.116 62.209 61.300 -0.345 0.000 1.478 237 I CB 0.123 37.830 38.000 -0.488 0.000 1.104 237 I HN 0.186 nan 8.210 nan 0.000 0.439 238 T N -3.045 111.319 114.554 -0.317 0.000 3.044 238 T HA 0.243 4.592 4.350 -0.000 0.000 0.255 238 T C 1.620 176.182 174.700 -0.229 0.000 1.073 238 T CA 0.553 62.450 62.100 -0.338 0.000 1.125 238 T CB 0.379 69.027 68.868 -0.368 0.000 0.908 238 T HN 0.446 nan 8.240 nan 0.000 0.480 239 G N 2.099 110.795 108.800 -0.173 0.000 2.199 239 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 239 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 239 G C 0.172 175.025 174.900 -0.079 0.000 0.982 239 G CA 0.327 45.355 45.100 -0.119 0.000 0.632 239 G HN 0.787 nan 8.290 nan 0.000 0.529 240 M N 0.938 120.498 119.600 -0.065 0.000 2.494 240 M HA 0.732 5.212 4.480 -0.000 0.000 0.300 240 M C 1.017 177.309 176.300 -0.013 0.000 1.189 240 M CA -0.156 55.139 55.300 -0.007 0.000 0.982 240 M CB 1.173 33.808 32.600 0.058 0.000 1.534 240 M HN 0.553 nan 8.290 nan 0.000 0.488 241 S N -0.056 115.656 115.700 0.020 0.000 2.641 241 S HA 0.169 4.639 4.470 -0.000 0.000 0.261 241 S C 1.229 175.844 174.600 0.025 0.000 1.257 241 S CA 0.062 58.271 58.200 0.015 0.000 0.983 241 S CB 0.424 63.647 63.200 0.039 0.000 0.990 241 S HN 0.831 nan 8.310 nan 0.000 0.572 242 T N -0.941 113.636 114.554 0.038 0.000 2.821 242 T HA -0.113 4.236 4.350 -0.000 0.000 0.267 242 T C 1.498 176.345 174.700 0.246 0.000 1.046 242 T CA 1.176 63.352 62.100 0.127 0.000 1.139 242 T CB -0.681 68.332 68.868 0.240 0.000 0.871 242 T HN 0.760 nan 8.240 nan 0.000 0.454 243 E N 1.842 122.143 120.200 0.167 0.000 2.072 243 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 243 E C 1.674 178.369 176.600 0.158 0.000 0.982 243 E CA 1.036 57.527 56.400 0.151 0.000 0.803 243 E CB -0.515 29.247 29.700 0.103 0.000 0.755 243 E HN 0.474 nan 8.360 nan 0.000 0.453 244 D N 1.206 121.700 120.400 0.157 0.000 2.178 244 D HA -0.064 4.576 4.640 -0.000 0.000 0.202 244 D C 2.179 178.656 176.300 0.294 0.000 0.974 244 D CA 0.652 54.772 54.000 0.201 0.000 0.841 244 D CB 0.080 40.990 40.800 0.182 0.000 0.953 244 D HN 0.026 nan 8.370 nan 0.000 0.478 245 V N 1.399 121.473 119.914 0.267 0.000 2.427 245 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 245 V C 2.680 179.016 176.094 0.403 0.000 1.051 245 V CA 2.120 64.618 62.300 0.330 0.000 1.048 245 V CB -0.675 31.298 31.823 0.250 0.000 0.666 245 V HN 0.366 nan 8.190 nan 0.000 0.456 246 T N -2.018 112.747 114.554 0.352 0.000 2.995 246 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 246 T C 1.750 176.530 174.700 0.133 0.000 1.091 246 T CA 1.488 63.743 62.100 0.259 0.000 1.128 246 T CB -0.607 68.378 68.868 0.195 0.000 0.891 246 T HN 0.614 nan 8.240 nan 0.000 0.492 247 T N -3.092 111.533 114.554 0.118 0.000 3.072 247 T HA 0.003 4.353 4.350 -0.000 0.000 0.266 247 T C 1.149 175.767 174.700 -0.137 0.000 1.127 247 T CA -0.032 62.058 62.100 -0.017 0.000 1.107 247 T CB -0.764 68.078 68.868 -0.044 0.000 0.910 247 T HN 0.602 nan 8.240 nan 0.000 0.513 248 W N 1.150 122.400 121.300 -0.084 0.000 3.353 248 W HA 0.452 5.112 4.660 0.000 0.000 0.304 248 W C -0.079 176.388 176.519 -0.086 0.000 1.273 248 W CA -1.057 56.180 57.345 -0.180 0.000 1.773 248 W CB 0.121 29.178 29.460 -0.672 0.000 1.095 248 W HN 0.120 nan 8.180 nan 0.000 0.676 249 I N 2.304 122.864 120.570 -0.017 0.000 2.494 249 I HA -0.073 4.097 4.170 -0.000 0.000 0.289 249 I C 0.749 176.752 176.117 -0.190 0.000 1.106 249 I CA 0.805 61.927 61.300 -0.296 0.000 1.369 249 I CB 0.070 37.913 38.000 -0.263 0.000 1.410 249 I HN 0.054 nan 8.210 nan 0.000 0.523 250 L N 6.061 127.171 121.223 -0.188 0.000 2.766 250 L HA 0.244 4.584 4.340 -0.000 0.000 0.242 250 L C 0.342 177.174 176.870 -0.063 0.000 1.136 250 L CA 0.076 54.880 54.840 -0.061 0.000 0.933 250 L CB -0.091 42.007 42.059 0.065 0.000 1.241 250 L HN 0.583 nan 8.230 nan 0.000 0.522 251 N N 0.028 118.643 118.700 -0.142 0.000 2.265 251 N HA 0.242 4.982 4.740 -0.000 0.000 0.300 251 N C 0.269 175.718 175.510 -0.101 0.000 1.148 251 N CA -0.595 52.401 53.050 -0.090 0.000 0.772 251 N CB 2.439 40.882 38.487 -0.074 0.000 1.434 251 N HN -0.055 nan 8.380 nan 0.000 0.481 252 R N 0.787 121.250 120.500 -0.061 0.000 2.075 252 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 252 R C 1.052 177.317 176.300 -0.057 0.000 1.126 252 R CA 1.293 57.360 56.100 -0.054 0.000 0.963 252 R CB 0.162 30.441 30.300 -0.036 0.000 0.858 252 R HN 0.527 nan 8.270 nan 0.000 0.435 253 E N 0.337 120.507 120.200 -0.050 0.000 2.110 253 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 253 E C 2.008 178.589 176.600 -0.032 0.000 0.988 253 E CA 1.196 57.573 56.400 -0.039 0.000 0.804 253 E CB 0.001 29.681 29.700 -0.035 0.000 0.745 253 E HN 0.228 nan 8.360 nan 0.000 0.458 254 V N 1.154 121.033 119.914 -0.058 0.000 2.427 254 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 254 V C 2.491 178.531 176.094 -0.091 0.000 1.051 254 V CA 1.679 63.944 62.300 -0.058 0.000 1.048 254 V CB -0.988 30.694 31.823 -0.235 0.000 0.666 254 V HN 0.209 nan 8.190 nan 0.000 0.456 255 A N 0.386 123.138 122.820 -0.113 0.000 1.877 255 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 255 A C 1.983 179.523 177.584 -0.074 0.000 1.186 255 A CA 2.002 53.980 52.037 -0.099 0.000 0.620 255 A CB -0.682 18.266 19.000 -0.087 0.000 0.822 255 A HN 0.521 nan 8.150 nan 0.000 0.443 256 D N -0.065 120.302 120.400 -0.055 0.000 2.106 256 D HA -0.170 4.470 4.640 -0.000 0.000 0.191 256 D C 1.892 178.169 176.300 -0.038 0.000 0.997 256 D CA 1.756 55.733 54.000 -0.038 0.000 0.834 256 D CB -0.533 40.250 40.800 -0.028 0.000 0.956 256 D HN 0.664 nan 8.370 nan 0.000 0.448 257 E N -0.454 119.723 120.200 -0.038 0.000 2.110 257 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 257 E C 1.913 178.445 176.600 -0.113 0.000 0.988 257 E CA 0.715 57.090 56.400 -0.041 0.000 0.804 257 E CB -0.085 29.622 29.700 0.012 0.000 0.745 257 E HN 0.089 nan 8.360 nan 0.000 0.458 258 M N 0.411 119.911 119.600 -0.167 0.000 2.117 258 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 258 M C 2.010 178.215 176.300 -0.158 0.000 1.065 258 M CA 1.328 56.475 55.300 -0.255 0.000 1.114 258 M CB -0.105 32.351 32.600 -0.240 0.000 1.361 258 M HN -0.042 nan 8.290 nan 0.000 0.408 259 V N 0.039 119.898 119.914 -0.091 0.000 2.427 259 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 259 V C 2.433 178.523 176.094 -0.007 0.000 1.051 259 V CA 2.101 64.372 62.300 -0.049 0.000 1.048 259 V CB -0.977 30.824 31.823 -0.037 0.000 0.666 259 V HN 0.626 nan 8.190 nan 0.000 0.456 260 Q N -0.497 119.310 119.800 0.011 0.000 2.061 260 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 260 Q C 2.275 178.364 176.000 0.149 0.000 0.984 260 Q CA 2.071 57.930 55.803 0.093 0.000 0.846 260 Q CB -0.117 28.649 28.738 0.046 0.000 0.902 260 Q HN 0.577 nan 8.270 nan 0.000 0.421 261 M N -0.576 119.058 119.600 0.057 0.000 2.132 261 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 261 M C 1.244 177.670 176.300 0.211 0.000 1.065 261 M CA 0.950 56.333 55.300 0.139 0.000 1.122 261 M CB 0.136 32.695 32.600 -0.067 0.000 1.365 261 M HN 0.215 nan 8.290 nan 0.000 0.411 262 M N 0.517 120.149 119.600 0.053 0.000 2.626 262 M HA 0.225 4.705 4.480 -0.000 0.000 0.262 262 M C -0.342 175.989 176.300 0.052 0.000 1.256 262 M CA -0.260 55.058 55.300 0.030 0.000 0.981 262 M CB -1.169 31.394 32.600 -0.062 0.000 1.492 262 M HN 0.120 nan 8.290 nan 0.000 0.474 263 L N 3.295 124.570 121.223 0.087 0.000 2.513 263 L HA 0.153 4.492 4.340 -0.000 0.000 0.272 263 L C -1.950 174.916 176.870 -0.006 0.000 1.187 263 L CA -0.810 54.004 54.840 -0.044 0.000 0.895 263 L CB 0.102 41.967 42.059 -0.324 0.000 1.147 263 L HN 0.065 nan 8.230 nan 0.000 0.483 264 P HA 0.218 nan 4.420 nan 0.000 0.270 264 P C 0.382 177.698 177.300 0.027 0.000 1.223 264 P CA 0.477 63.582 63.100 0.008 0.000 0.785 264 P CB 0.501 32.197 31.700 -0.007 0.000 0.923 265 G N 0.491 109.321 108.800 0.050 0.000 2.160 265 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.251 265 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.251 265 G C 0.490 175.498 174.900 0.180 0.000 1.008 265 G CA -0.142 45.006 45.100 0.079 0.000 0.724 265 G HN 0.523 nan 8.290 nan 0.000 0.514 266 Q N -0.203 119.717 119.800 0.201 0.000 2.179 266 Q HA 0.235 4.575 4.340 -0.000 0.000 0.213 266 Q C 0.799 176.946 176.000 0.246 0.000 0.833 266 Q CA 0.321 56.354 55.803 0.384 0.000 0.990 266 Q CB 0.197 29.218 28.738 0.473 0.000 1.132 266 Q HN 0.823 nan 8.270 nan 0.000 0.493 267 E N 0.405 120.610 120.200 0.008 0.000 2.269 267 E HA -0.244 4.106 4.350 -0.000 0.000 0.223 267 E C 0.589 177.201 176.600 0.019 0.000 1.244 267 E CA 0.098 56.438 56.400 -0.100 0.000 0.713 267 E CB -1.298 28.160 29.700 -0.404 0.000 1.178 267 E HN 0.258 nan 8.360 nan 0.000 0.370 268 I N 1.173 121.776 120.570 0.054 0.000 2.617 268 I HA -0.159 4.011 4.170 -0.000 0.000 0.256 268 I C 1.642 177.794 176.117 0.058 0.000 1.167 268 I CA 1.754 63.081 61.300 0.045 0.000 1.469 268 I CB 0.279 38.282 38.000 0.006 0.000 1.098 268 I HN 0.253 nan 8.210 nan 0.000 0.436 269 D N -0.939 119.489 120.400 0.046 0.000 2.479 269 D HA 0.021 4.661 4.640 -0.000 0.000 0.218 269 D C 0.644 176.969 176.300 0.041 0.000 1.177 269 D CA -0.240 53.791 54.000 0.051 0.000 0.830 269 D CB -0.237 40.589 40.800 0.043 0.000 1.014 269 D HN 0.025 nan 8.370 nan 0.000 0.503 270 K N 1.061 121.476 120.400 0.024 0.000 2.258 270 K HA 0.419 4.739 4.320 -0.000 0.000 0.264 270 K C -0.477 176.141 176.600 0.030 0.000 1.007 270 K CA -0.267 56.021 56.287 0.002 0.000 0.941 270 K CB 1.213 33.682 32.500 -0.051 0.000 0.966 270 K HN 0.128 nan 8.250 nan 0.000 0.480 271 A N 3.595 126.428 122.820 0.021 0.000 2.269 271 A HA 0.277 4.597 4.320 -0.000 0.000 0.302 271 A C -0.966 176.638 177.584 0.033 0.000 1.266 271 A CA -0.262 51.796 52.037 0.035 0.000 0.894 271 A CB -0.227 18.773 19.000 -0.000 0.000 1.147 271 A HN 0.896 nan 8.150 nan 0.000 0.537 272 D N 1.247 121.688 120.400 0.068 0.000 3.729 272 D HA -0.105 4.535 4.640 -0.000 0.000 0.242 272 D C 0.291 176.729 176.300 0.231 0.000 1.091 272 D CA 1.436 55.514 54.000 0.129 0.000 1.096 272 D CB -1.176 39.607 40.800 -0.029 0.000 0.901 272 D HN 0.895 nan 8.370 nan 0.000 0.416 273 S N 0.097 115.856 115.700 0.099 0.000 2.841 273 S HA 0.661 5.131 4.470 -0.000 0.000 0.318 273 S C 0.303 174.938 174.600 0.058 0.000 1.127 273 S CA -0.804 57.406 58.200 0.017 0.000 0.883 273 S CB 0.958 64.142 63.200 -0.026 0.000 1.271 273 S HN 0.154 nan 8.310 nan 0.000 0.567 274 Y N 0.204 120.661 120.300 0.262 0.000 2.517 274 Y HA 0.204 4.754 4.550 -0.000 0.000 0.281 274 Y C 2.447 178.618 175.900 0.452 0.000 1.125 274 Y CA 0.404 58.717 58.100 0.356 0.000 1.283 274 Y CB -0.138 38.506 38.460 0.307 0.000 1.042 274 Y HN 0.567 nan 8.280 nan 0.000 0.547 275 M N 1.362 121.310 119.600 0.580 0.000 2.082 275 M HA -0.156 4.324 4.480 -0.000 0.000 0.258 275 M C -1.101 175.301 176.300 0.171 0.000 1.069 275 M CA 2.064 57.626 55.300 0.438 0.000 1.102 275 M CB -1.547 31.293 32.600 0.399 0.000 1.336 275 M HN 0.026 nan 8.290 nan 0.000 0.404 276 P HA -0.107 nan 4.420 nan 0.000 0.225 276 P C -0.118 176.817 177.300 -0.609 0.000 1.148 276 P CA 1.284 63.931 63.100 -0.755 0.000 0.779 276 P CB -0.353 30.372 31.700 -1.625 0.000 0.780 277 Y N -1.181 119.140 120.300 0.036 0.000 2.751 277 Y HA 0.207 4.758 4.550 0.000 0.000 0.289 277 Y C 1.634 177.636 175.900 0.169 0.000 1.110 277 Y CA -0.770 57.382 58.100 0.087 0.000 1.251 277 Y CB -0.841 37.702 38.460 0.138 0.000 1.178 277 Y HN -0.166 nan 8.280 nan 0.000 0.540 278 L N -2.300 119.063 121.223 0.234 0.000 2.131 278 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 278 L C 1.470 178.382 176.870 0.070 0.000 1.092 278 L CA 1.693 56.633 54.840 0.167 0.000 0.759 278 L CB -0.858 41.305 42.059 0.174 0.000 0.903 278 L HN 0.119 nan 8.230 nan 0.000 0.435 279 I N 0.437 121.036 120.570 0.049 0.000 2.235 279 I HA -0.137 4.033 4.170 -0.000 0.000 0.241 279 I C 2.013 178.126 176.117 -0.006 0.000 1.085 279 I CA 1.279 62.575 61.300 -0.007 0.000 1.378 279 I CB -0.722 37.250 38.000 -0.047 0.000 1.076 279 I HN 0.145 nan 8.210 nan 0.000 0.415 280 D N -0.038 120.360 120.400 -0.002 0.000 2.269 280 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 280 D C 1.976 178.181 176.300 -0.159 0.000 0.963 280 D CA 1.216 55.164 54.000 -0.086 0.000 0.864 280 D CB -0.083 40.635 40.800 -0.136 0.000 0.936 280 D HN 0.292 nan 8.370 nan 0.000 0.505 281 F N -0.446 119.489 119.950 -0.025 0.000 2.743 281 F HA 0.180 4.707 4.527 0.000 0.000 0.297 281 F C 1.795 177.457 175.800 -0.231 0.000 1.131 281 F CA 0.263 58.199 58.000 -0.106 0.000 1.426 281 F CB 0.677 39.626 39.000 -0.085 0.000 1.116 281 F HN 0.038 nan 8.300 nan 0.000 0.583 282 G N 0.578 109.348 108.800 -0.051 0.000 2.141 282 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.242 282 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.242 282 G C 0.915 175.572 174.900 -0.406 0.000 0.982 282 G CA 0.329 45.333 45.100 -0.159 0.000 0.662 282 G HN 0.365 nan 8.290 nan 0.000 0.527 283 L N -0.183 120.759 121.223 -0.468 0.000 2.201 283 L HA 0.286 4.626 4.340 -0.000 0.000 0.212 283 L C 1.424 178.164 176.870 -0.216 0.000 1.105 283 L CA 1.440 55.901 54.840 -0.633 0.000 0.775 283 L CB -0.058 41.774 42.059 -0.378 0.000 0.913 283 L HN 0.427 nan 8.230 nan 0.000 0.440 284 S N -1.466 114.168 115.700 -0.110 0.000 2.543 284 S HA 0.314 4.784 4.470 -0.000 0.000 0.271 284 S C 0.442 175.020 174.600 -0.037 0.000 1.148 284 S CA -0.196 57.978 58.200 -0.043 0.000 0.914 284 S CB 1.737 64.921 63.200 -0.027 0.000 1.096 284 S HN 0.152 nan 8.310 nan 0.000 0.471 285 S N 2.960 118.647 115.700 -0.021 0.000 2.502 285 S HA 0.409 4.879 4.470 -0.000 0.000 0.215 285 S C 0.196 174.793 174.600 -0.005 0.000 1.009 285 S CA -0.172 58.019 58.200 -0.016 0.000 0.908 285 S CB -0.006 63.195 63.200 0.002 0.000 0.801 285 S HN 0.460 nan 8.310 nan 0.000 0.505 286 K N 2.485 122.883 120.400 -0.003 0.000 2.559 286 K HA 0.386 4.706 4.320 -0.000 0.000 0.249 286 K C -1.179 175.410 176.600 -0.019 0.000 0.958 286 K CA 0.002 56.308 56.287 0.033 0.000 0.901 286 K CB 1.714 34.235 32.500 0.036 0.000 1.124 286 K HN 0.212 nan 8.250 nan 0.000 0.437 287 S N 4.198 119.919 115.700 0.035 0.000 2.481 287 S HA 0.195 4.665 4.470 -0.000 0.000 0.276 287 S C -1.185 173.359 174.600 -0.093 0.000 1.247 287 S CA -1.234 56.957 58.200 -0.015 0.000 1.053 287 S CB 0.648 63.895 63.200 0.077 0.000 0.925 287 S HN 0.334 nan 8.310 nan 0.000 0.491 288 P HA -0.042 nan 4.420 nan 0.000 0.226 288 P C 0.034 177.068 177.300 -0.443 0.000 1.153 288 P CA 1.012 63.735 63.100 -0.629 0.000 0.777 288 P CB -0.095 30.860 31.700 -1.242 0.000 0.794 289 Y N -3.378 116.982 120.300 0.100 0.000 2.458 289 Y HA 0.246 4.796 4.550 -0.000 0.000 0.256 289 Y C 1.158 177.216 175.900 0.263 0.000 1.159 289 Y CA -1.457 56.737 58.100 0.156 0.000 1.261 289 Y CB -0.828 37.729 38.460 0.161 0.000 1.119 289 Y HN -0.080 nan 8.280 nan 0.000 0.524 290 W N 2.598 123.968 121.300 0.116 0.000 2.190 290 W HA 0.194 4.854 4.660 -0.000 0.000 0.330 290 W C 1.698 178.279 176.519 0.104 0.000 1.299 290 W CA -0.331 57.076 57.345 0.104 0.000 1.215 290 W CB 1.162 30.649 29.460 0.045 0.000 1.147 290 W HN 0.133 nan 8.180 nan 0.000 0.563 291 S N 2.517 118.374 115.700 0.261 0.000 2.400 291 S HA -0.243 4.227 4.470 -0.000 0.000 0.232 291 S C 1.639 176.045 174.600 -0.324 0.000 1.025 291 S CA 1.564 59.774 58.200 0.017 0.000 0.993 291 S CB -1.133 62.071 63.200 0.007 0.000 0.808 291 S HN 0.820 nan 8.310 nan 0.000 0.478 292 V N -1.377 118.046 119.914 -0.820 0.000 3.041 292 V HA 0.218 4.338 4.120 -0.000 0.000 0.260 292 V C 1.920 177.724 176.094 -0.482 0.000 1.105 292 V CA 1.114 62.957 62.300 -0.763 0.000 1.125 292 V CB -0.613 30.527 31.823 -1.138 0.000 0.730 292 V HN 0.199 nan 8.190 nan 0.000 0.479 293 K N 1.270 121.454 120.400 -0.360 0.000 2.426 293 K HA 0.217 4.537 4.320 -0.000 0.000 0.193 293 K C 0.304 176.874 176.600 -0.050 0.000 1.028 293 K CA 0.262 56.460 56.287 -0.148 0.000 1.047 293 K CB -0.044 32.420 32.500 -0.060 0.000 0.821 293 K HN 0.596 nan 8.250 nan 0.000 0.513 294 N N 1.226 119.928 118.700 0.005 0.000 2.757 294 N HA 0.139 4.879 4.740 -0.000 0.000 0.296 294 N C -2.409 173.212 175.510 0.185 0.000 1.874 294 N CA -1.100 52.025 53.050 0.124 0.000 0.885 294 N CB 1.551 40.174 38.487 0.226 0.000 1.242 294 N HN -0.092 nan 8.380 nan 0.000 0.488 295 P HA -0.049 nan 4.420 nan 0.000 0.214 295 P C 1.483 178.899 177.300 0.193 0.000 1.162 295 P CA 1.019 64.168 63.100 0.080 0.000 0.874 295 P CB 0.410 32.092 31.700 -0.031 0.000 0.784 296 A N -0.778 122.133 122.820 0.150 0.000 1.908 296 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 296 A C 2.175 179.980 177.584 0.369 0.000 1.181 296 A CA 1.678 53.834 52.037 0.197 0.000 0.627 296 A CB -1.940 17.119 19.000 0.097 0.000 0.818 296 A HN 0.167 nan 8.150 nan 0.000 0.445 297 F N -0.006 120.090 119.950 0.244 0.000 2.146 297 F HA -0.149 4.379 4.527 0.001 0.000 0.298 297 F C 2.132 178.173 175.800 0.402 0.000 1.096 297 F CA 2.161 60.371 58.000 0.350 0.000 1.275 297 F CB -0.619 38.535 39.000 0.257 0.000 1.008 297 F HN 0.492 nan 8.300 nan 0.000 0.480 298 H N -0.789 118.404 119.070 0.206 0.000 2.289 298 H HA -0.263 4.293 4.556 -0.000 0.000 0.296 298 H C 2.133 177.496 175.328 0.060 0.000 1.091 298 H CA 2.660 58.760 56.048 0.085 0.000 1.274 298 H CB -0.794 29.055 29.762 0.145 0.000 1.364 298 H HN 0.350 nan 8.280 nan 0.000 0.490 299 F N -0.460 119.563 119.950 0.121 0.000 2.051 299 F HA -0.211 4.316 4.527 -0.001 0.000 0.296 299 F C 2.330 178.155 175.800 0.042 0.000 1.122 299 F CA 2.032 60.072 58.000 0.068 0.000 1.201 299 F CB -0.903 38.166 39.000 0.114 0.000 0.978 299 F HN 0.376 nan 8.300 nan 0.000 0.472 300 W N 1.277 122.624 121.300 0.079 0.000 2.317 300 W HA -0.119 4.541 4.660 0.000 0.000 0.318 300 W C 2.406 178.818 176.519 -0.179 0.000 1.227 300 W CA 2.613 59.957 57.345 -0.002 0.000 1.269 300 W CB -1.110 28.425 29.460 0.125 0.000 1.155 300 W HN 0.102 nan 8.180 nan 0.000 0.484 301 G N -0.656 107.936 108.800 -0.347 0.000 2.408 301 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 301 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 301 G C 1.356 175.935 174.900 -0.534 0.000 1.150 301 G CA 1.215 45.901 45.100 -0.691 0.000 0.776 301 G HN 0.386 nan 8.290 nan 0.000 0.542 302 Q N -0.700 118.820 119.800 -0.467 0.000 2.212 302 Q HA 0.184 4.524 4.340 -0.000 0.000 0.199 302 Q C 2.290 178.076 176.000 -0.357 0.000 0.950 302 Q CA 0.443 56.019 55.803 -0.377 0.000 0.863 302 Q CB -0.227 28.244 28.738 -0.445 0.000 0.944 302 Q HN 0.389 nan 8.270 nan 0.000 0.465 303 L N -0.375 120.573 121.223 -0.459 0.000 2.056 303 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 303 L C 1.882 178.559 176.870 -0.320 0.000 1.078 303 L CA 1.971 56.569 54.840 -0.405 0.000 0.749 303 L CB -0.735 40.984 42.059 -0.567 0.000 0.901 303 L HN 0.183 nan 8.230 nan 0.000 0.433 304 T N -0.161 114.131 114.554 -0.437 0.000 2.746 304 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 304 T C 1.926 176.389 174.700 -0.396 0.000 1.039 304 T CA 1.282 63.106 62.100 -0.460 0.000 1.142 304 T CB -0.576 67.892 68.868 -0.668 0.000 0.866 304 T HN 0.509 nan 8.240 nan 0.000 0.444 305 A N 1.276 123.881 122.820 -0.359 0.000 1.902 305 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 305 A C 2.314 179.785 177.584 -0.188 0.000 1.181 305 A CA 1.090 52.964 52.037 -0.272 0.000 0.623 305 A CB -0.885 18.026 19.000 -0.149 0.000 0.818 305 A HN 0.462 nan 8.150 nan 0.000 0.443 306 L N -0.476 120.648 121.223 -0.166 0.000 2.017 306 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 306 L C 2.296 179.093 176.870 -0.123 0.000 1.073 306 L CA 1.455 56.226 54.840 -0.115 0.000 0.745 306 L CB -0.314 41.689 42.059 -0.094 0.000 0.894 306 L HN 0.423 nan 8.230 nan 0.000 0.432 307 L N -0.456 120.681 121.223 -0.144 0.000 2.456 307 L HA -0.163 4.177 4.340 -0.000 0.000 0.224 307 L C 1.537 178.332 176.870 -0.125 0.000 1.148 307 L CA 0.516 55.276 54.840 -0.133 0.000 0.825 307 L CB -0.157 41.832 42.059 -0.115 0.000 0.937 307 L HN 0.304 nan 8.230 nan 0.000 0.450 308 L N 0.286 121.407 121.223 -0.171 0.000 2.848 308 L HA 0.219 4.559 4.340 -0.000 0.000 0.240 308 L C 0.324 177.099 176.870 -0.158 0.000 1.232 308 L CA -0.270 54.463 54.840 -0.180 0.000 1.031 308 L CB 0.037 41.931 42.059 -0.274 0.000 1.338 308 L HN 0.222 nan 8.230 nan 0.000 0.509 309 R N -1.857 118.562 120.500 -0.135 0.000 3.936 309 R HA -0.151 4.189 4.340 -0.000 0.000 0.366 309 R C 0.480 176.734 176.300 -0.076 0.000 1.158 309 R CA 0.681 56.716 56.100 -0.107 0.000 0.969 309 R CB -2.575 27.662 30.300 -0.106 0.000 1.504 309 R HN 0.358 nan 8.270 nan 0.000 0.538 310 S N 0.631 116.292 115.700 -0.066 0.000 2.572 310 S HA 0.253 4.723 4.470 -0.000 0.000 0.279 310 S C 1.623 176.221 174.600 -0.003 0.000 1.341 310 S CA 0.595 58.799 58.200 0.006 0.000 1.043 310 S CB 1.052 64.319 63.200 0.111 0.000 0.887 310 S HN 0.394 nan 8.310 nan 0.000 0.516 311 T N 2.710 117.268 114.554 0.006 0.000 3.040 311 T HA 0.171 4.521 4.350 -0.000 0.000 0.252 311 T C 1.645 176.327 174.700 -0.030 0.000 1.064 311 T CA -0.186 61.905 62.100 -0.015 0.000 1.110 311 T CB -0.081 68.778 68.868 -0.015 0.000 0.921 311 T HN 0.625 nan 8.240 nan 0.000 0.480 312 R N 1.564 122.030 120.500 -0.057 0.000 2.115 312 R HA 0.225 4.565 4.340 -0.000 0.000 0.230 312 R C 2.709 178.952 176.300 -0.094 0.000 1.111 312 R CA 1.159 57.192 56.100 -0.112 0.000 0.976 312 R CB -0.562 29.580 30.300 -0.263 0.000 0.870 312 R HN 0.496 nan 8.270 nan 0.000 0.445 313 A N 1.488 124.264 122.820 -0.074 0.000 2.066 313 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 313 A C 1.999 179.555 177.584 -0.046 0.000 1.157 313 A CA 0.636 52.629 52.037 -0.074 0.000 0.670 313 A CB -0.248 18.710 19.000 -0.071 0.000 0.804 313 A HN 0.214 nan 8.150 nan 0.000 0.453 314 R N -0.113 120.371 120.500 -0.028 0.000 2.091 314 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 314 R C 0.915 177.221 176.300 0.010 0.000 1.136 314 R CA 1.542 57.638 56.100 -0.007 0.000 0.959 314 R CB -0.303 29.993 30.300 -0.007 0.000 0.856 314 R HN 0.425 nan 8.270 nan 0.000 0.437 315 N N 0.109 118.814 118.700 0.008 0.000 2.299 315 N HA 0.094 4.834 4.740 -0.000 0.000 0.187 315 N C -0.201 175.340 175.510 0.053 0.000 1.099 315 N CA 0.198 53.265 53.050 0.028 0.000 0.867 315 N CB 0.422 38.922 38.487 0.021 0.000 0.974 315 N HN 0.134 nan 8.380 nan 0.000 0.477 316 A N 1.091 123.940 122.820 0.049 0.000 2.540 316 A HA 0.055 4.375 4.320 -0.000 0.000 0.239 316 A C 0.729 178.425 177.584 0.186 0.000 1.061 316 A CA -0.169 51.939 52.037 0.118 0.000 0.758 316 A CB 0.115 19.135 19.000 0.033 0.000 0.991 316 A HN 0.205 nan 8.150 nan 0.000 0.502 317 R N 1.666 122.311 120.500 0.242 0.000 2.489 317 R HA 0.060 4.400 4.340 -0.000 0.000 0.287 317 R C 0.258 176.690 176.300 0.220 0.000 1.053 317 R CA 0.033 56.235 56.100 0.170 0.000 1.036 317 R CB 0.312 30.665 30.300 0.088 0.000 0.966 317 R HN 0.878 nan 8.270 nan 0.000 0.432 318 Q N 5.815 125.720 119.800 0.176 0.000 2.295 318 Q HA 0.233 4.573 4.340 -0.000 0.000 0.259 318 Q C -2.152 173.946 176.000 0.164 0.000 0.976 318 Q CA -1.843 54.090 55.803 0.217 0.000 0.923 318 Q CB 1.126 29.966 28.738 0.169 0.000 1.185 318 Q HN 0.372 nan 8.270 nan 0.000 0.410 319 P HA 0.212 nan 4.420 nan 0.000 0.276 319 P C -1.128 176.230 177.300 0.096 0.000 1.244 319 P CA -0.402 62.745 63.100 0.078 0.000 0.801 319 P CB 0.829 32.560 31.700 0.052 0.000 1.006 320 D N 0.299 120.715 120.400 0.027 0.000 2.332 320 D HA 0.167 4.806 4.640 -0.000 0.000 0.252 320 D C -0.087 176.157 176.300 -0.093 0.000 1.050 320 D CA 0.210 54.228 54.000 0.031 0.000 0.970 320 D CB 0.281 41.092 40.800 0.018 0.000 1.141 320 D HN 0.392 nan 8.370 nan 0.000 0.485 321 D N 0.232 120.553 120.400 -0.131 0.000 2.739 321 D HA -0.151 4.489 4.640 -0.000 0.000 0.240 321 D C -0.197 175.931 176.300 -0.286 0.000 1.114 321 D CA 0.633 54.526 54.000 -0.178 0.000 0.695 321 D CB -1.351 39.385 40.800 -0.106 0.000 1.078 321 D HN 0.414 nan 8.370 nan 0.000 0.434 322 I N -2.968 117.271 120.570 -0.551 0.000 2.934 322 I HA 0.385 4.555 4.170 -0.000 0.000 0.306 322 I C 0.504 176.184 176.117 -0.728 0.000 1.110 322 I CA -1.206 59.750 61.300 -0.572 0.000 1.019 322 I CB 1.715 39.387 38.000 -0.546 0.000 1.227 322 I HN -0.196 nan 8.210 nan 0.000 0.434 323 E N 2.596 122.547 120.200 -0.416 0.000 1.842 323 E HA 0.069 4.419 4.350 -0.000 0.000 0.278 323 E C -0.431 176.024 176.600 -0.242 0.000 1.171 323 E CA -0.346 55.896 56.400 -0.264 0.000 1.127 323 E CB -0.341 29.294 29.700 -0.108 0.000 1.100 323 E HN 0.649 nan 8.360 nan 0.000 0.456 324 Y N 2.173 122.345 120.300 -0.214 0.000 2.053 324 Y HA -0.339 4.211 4.550 0.001 0.000 0.277 324 Y C 3.077 178.983 175.900 0.010 0.000 1.159 324 Y CA 2.099 60.011 58.100 -0.313 0.000 1.125 324 Y CB -1.158 37.130 38.460 -0.287 0.000 0.969 324 Y HN 0.562 nan 8.280 nan 0.000 0.492 325 T N -3.376 111.324 114.554 0.244 0.000 2.720 325 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 325 T C 2.166 177.009 174.700 0.238 0.000 1.037 325 T CA 1.664 63.910 62.100 0.242 0.000 1.144 325 T CB -1.006 67.967 68.868 0.176 0.000 0.864 325 T HN 0.323 nan 8.240 nan 0.000 0.444 326 S N 0.870 116.679 115.700 0.181 0.000 2.368 326 S HA 0.098 4.568 4.470 -0.000 0.000 0.224 326 S C 2.049 176.793 174.600 0.241 0.000 1.029 326 S CA 0.761 59.070 58.200 0.182 0.000 0.988 326 S CB -0.637 62.632 63.200 0.115 0.000 0.838 326 S HN 0.560 nan 8.310 nan 0.000 0.462 327 L N 0.874 122.254 121.223 0.261 0.000 2.201 327 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 327 L C 2.629 179.845 176.870 0.577 0.000 1.105 327 L CA 1.288 56.380 54.840 0.420 0.000 0.775 327 L CB -0.755 41.562 42.059 0.429 0.000 0.913 327 L HN 0.346 nan 8.230 nan 0.000 0.440 328 T N -1.445 113.442 114.554 0.556 0.000 2.812 328 T HA -0.126 4.224 4.350 -0.000 0.000 0.264 328 T C 1.917 176.878 174.700 0.435 0.000 1.042 328 T CA 1.750 64.190 62.100 0.566 0.000 1.140 328 T CB -0.157 69.068 68.868 0.595 0.000 0.870 328 T HN 0.333 nan 8.240 nan 0.000 0.445 329 T N 2.275 117.047 114.554 0.363 0.000 2.737 329 T HA 0.003 4.353 4.350 -0.000 0.000 0.265 329 T C 2.445 177.277 174.700 0.219 0.000 1.038 329 T CA 1.126 63.398 62.100 0.286 0.000 1.144 329 T CB -0.605 68.433 68.868 0.284 0.000 0.866 329 T HN 0.398 nan 8.240 nan 0.000 0.434 330 A N 1.456 124.442 122.820 0.278 0.000 1.978 330 A HA 0.080 4.400 4.320 -0.000 0.000 0.220 330 A C 2.589 180.446 177.584 0.455 0.000 1.170 330 A CA 1.890 54.131 52.037 0.340 0.000 0.636 330 A CB -1.351 17.870 19.000 0.369 0.000 0.810 330 A HN 0.523 nan 8.150 nan 0.000 0.448 331 G N -0.323 108.720 108.800 0.405 0.000 2.404 331 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.215 331 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.215 331 G C 1.477 176.403 174.900 0.045 0.000 1.174 331 G CA 1.108 46.294 45.100 0.143 0.000 0.780 331 G HN 0.513 nan 8.290 nan 0.000 0.537 332 L N 0.240 121.526 121.223 0.104 0.000 2.056 332 L HA 0.121 4.461 4.340 -0.000 0.000 0.207 332 L C 2.511 179.368 176.870 -0.021 0.000 1.078 332 L CA 1.499 56.348 54.840 0.014 0.000 0.749 332 L CB -0.637 41.458 42.059 0.059 0.000 0.901 332 L HN 0.175 nan 8.230 nan 0.000 0.433 333 L N -1.288 119.950 121.223 0.025 0.000 2.012 333 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 333 L C 2.420 179.253 176.870 -0.061 0.000 1.073 333 L CA 1.956 56.806 54.840 0.016 0.000 0.748 333 L CB -1.100 40.924 42.059 -0.057 0.000 0.891 333 L HN 0.457 nan 8.230 nan 0.000 0.431 334 Y N 0.375 120.528 120.300 -0.246 0.000 2.145 334 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 334 Y C 2.421 177.886 175.900 -0.726 0.000 1.145 334 Y CA 1.346 58.993 58.100 -0.755 0.000 1.148 334 Y CB -0.967 37.188 38.460 -0.509 0.000 0.981 334 Y HN 0.278 nan 8.280 nan 0.000 0.507 335 A N -0.943 121.586 122.820 -0.485 0.000 1.933 335 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 335 A C 2.180 179.430 177.584 -0.556 0.000 1.175 335 A CA 1.607 53.338 52.037 -0.509 0.000 0.628 335 A CB -1.457 17.375 19.000 -0.280 0.000 0.814 335 A HN 0.640 nan 8.150 nan 0.000 0.444 336 Y N 0.452 120.341 120.300 -0.684 0.000 2.263 336 Y HA 0.064 4.614 4.550 -0.000 0.000 0.292 336 Y C 2.544 177.976 175.900 -0.780 0.000 1.130 336 Y CA 0.829 58.407 58.100 -0.870 0.000 1.179 336 Y CB -0.442 37.706 38.460 -0.520 0.000 0.998 336 Y HN 0.289 nan 8.280 nan 0.000 0.532 337 A N -0.831 121.417 122.820 -0.954 0.000 1.930 337 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 337 A C 2.254 179.334 177.584 -0.839 0.000 1.175 337 A CA 1.838 53.039 52.037 -1.393 0.000 0.627 337 A CB -1.135 16.715 19.000 -1.918 0.000 0.815 337 A HN 0.304 nan 8.150 nan 0.000 0.443 338 V N -0.443 119.006 119.914 -0.775 0.000 2.488 338 V HA -0.072 4.048 4.120 -0.000 0.000 0.246 338 V C 2.685 178.517 176.094 -0.437 0.000 1.046 338 V CA 1.701 63.656 62.300 -0.575 0.000 1.053 338 V CB -1.051 30.356 31.823 -0.694 0.000 0.679 338 V HN 0.587 nan 8.190 nan 0.000 0.458 339 G N -0.830 107.669 108.800 -0.502 0.000 2.404 339 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.213 339 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.213 339 G C 1.760 176.500 174.900 -0.266 0.000 1.189 339 G CA 0.938 45.853 45.100 -0.309 0.000 0.796 339 G HN 0.474 nan 8.290 nan 0.000 0.532 340 S N 0.121 115.525 115.700 -0.493 0.000 2.522 340 S HA 0.088 4.558 4.470 -0.000 0.000 0.227 340 S C 1.034 175.499 174.600 -0.225 0.000 0.986 340 S CA 0.736 58.722 58.200 -0.357 0.000 0.929 340 S CB -0.058 62.770 63.200 -0.620 0.000 0.769 340 S HN 0.500 nan 8.310 nan 0.000 0.529 341 S N 0.567 116.137 115.700 -0.216 0.000 2.669 341 S HA 0.723 5.193 4.470 -0.000 0.000 0.315 341 S C 0.509 175.043 174.600 -0.110 0.000 1.106 341 S CA -0.528 57.603 58.200 -0.115 0.000 1.107 341 S CB 1.639 64.816 63.200 -0.039 0.000 0.990 341 S HN 0.164 nan 8.310 nan 0.000 0.471 342 A N 2.307 125.076 122.820 -0.085 0.000 2.066 342 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 342 A C 1.103 178.644 177.584 -0.071 0.000 1.157 342 A CA 0.944 52.934 52.037 -0.079 0.000 0.670 342 A CB -0.879 18.085 19.000 -0.060 0.000 0.804 342 A HN 1.090 nan 8.150 nan 0.000 0.453 343 D N -2.091 118.275 120.400 -0.057 0.000 2.907 343 D HA -0.121 4.519 4.640 -0.000 0.000 0.226 343 D C -0.555 175.715 176.300 -0.049 0.000 1.141 343 D CA 0.454 54.426 54.000 -0.047 0.000 0.779 343 D CB -1.818 38.953 40.800 -0.048 0.000 1.095 343 D HN 0.446 nan 8.370 nan 0.000 0.430 344 L N -0.106 121.089 121.223 -0.046 0.000 2.360 344 L HA 0.548 4.888 4.340 -0.000 0.000 0.276 344 L C 0.945 177.787 176.870 -0.047 0.000 1.121 344 L CA 0.112 54.927 54.840 -0.042 0.000 0.845 344 L CB 0.961 43.000 42.059 -0.034 0.000 1.143 344 L HN 0.215 nan 8.230 nan 0.000 0.452 345 A N 3.858 126.647 122.820 -0.052 0.000 2.401 345 A HA 0.433 4.753 4.320 -0.000 0.000 0.310 345 A C -0.623 176.927 177.584 -0.056 0.000 1.075 345 A CA -0.612 51.385 52.037 -0.067 0.000 0.746 345 A CB 1.529 20.476 19.000 -0.088 0.000 1.277 345 A HN 0.697 nan 8.150 nan 0.000 0.425 346 Q N 0.366 120.133 119.800 -0.055 0.000 2.337 346 Q HA 0.128 4.468 4.340 -0.000 0.000 0.270 346 Q C 0.069 176.023 176.000 -0.076 0.000 1.002 346 Q CA 0.057 55.840 55.803 -0.033 0.000 0.888 346 Q CB 0.564 29.293 28.738 -0.016 0.000 1.222 346 Q HN 0.754 nan 8.270 nan 0.000 0.400 347 Q N 2.744 122.497 119.800 -0.079 0.000 2.471 347 Q HA 0.173 4.513 4.340 -0.000 0.000 0.241 347 Q C -0.476 175.212 176.000 -0.520 0.000 0.886 347 Q CA 0.728 56.352 55.803 -0.299 0.000 0.953 347 Q CB 0.776 29.331 28.738 -0.305 0.000 1.108 347 Q HN 0.504 nan 8.270 nan 0.000 0.575 348 F N 0.682 120.629 119.950 -0.005 0.000 2.551 348 F HA 0.456 4.983 4.527 -0.000 0.000 0.316 348 F C 0.179 175.981 175.800 0.004 0.000 1.089 348 F CA -1.171 56.829 58.000 -0.000 0.000 0.915 348 F CB 1.682 40.681 39.000 -0.003 0.000 1.186 348 F HN 0.011 nan 8.300 nan 0.000 0.456 349 C N 0.627 120.037 119.300 0.183 0.000 3.154 349 C HA 0.887 5.347 4.460 -0.000 0.000 0.312 349 C C 0.118 175.164 174.990 0.092 0.000 1.349 349 C CA -0.429 58.654 59.018 0.109 0.000 1.518 349 C CB 1.279 29.061 27.740 0.070 0.000 1.934 349 C HN 0.713 nan 8.230 nan 0.000 0.462 350 V N 0.902 120.853 119.914 0.063 0.000 2.950 350 V HA 0.474 4.594 4.120 -0.000 0.000 0.231 350 V C 1.792 177.908 176.094 0.036 0.000 1.205 350 V CA 1.510 63.838 62.300 0.046 0.000 1.239 350 V CB 0.159 32.003 31.823 0.034 0.000 1.050 350 V HN 1.201 nan 8.190 nan 0.000 0.498 351 G N 0.271 109.091 108.800 0.032 0.000 2.448 351 G HA2 0.113 4.073 3.960 -0.000 0.000 0.205 351 G HA3 0.113 4.073 3.960 -0.000 0.000 0.205 351 G C 0.018 174.934 174.900 0.026 0.000 1.409 351 G CA 0.525 45.640 45.100 0.025 0.000 0.562 351 G HN 0.533 nan 8.290 nan 0.000 1.078 352 D N 0.614 121.032 120.400 0.029 0.000 2.423 352 D HA 0.415 5.055 4.640 -0.000 0.000 0.255 352 D C -0.724 175.601 176.300 0.043 0.000 1.174 352 D CA -0.500 53.519 54.000 0.031 0.000 1.008 352 D CB 1.279 42.096 40.800 0.028 0.000 1.101 352 D HN 0.018 nan 8.370 nan 0.000 0.516 353 N N -0.243 118.487 118.700 0.051 0.000 2.493 353 N HA 0.043 4.783 4.740 -0.000 0.000 0.279 353 N C -1.633 173.929 175.510 0.087 0.000 1.082 353 N CA -0.480 52.614 53.050 0.073 0.000 0.963 353 N CB 1.934 40.478 38.487 0.096 0.000 1.627 353 N HN 0.303 nan 8.380 nan 0.000 0.499 354 K N 3.636 124.077 120.400 0.070 0.000 2.219 354 K HA 0.113 4.433 4.320 -0.000 0.000 0.280 354 K C -1.218 175.424 176.600 0.069 0.000 1.104 354 K CA -0.203 56.120 56.287 0.059 0.000 0.925 354 K CB -0.263 32.249 32.500 0.020 0.000 1.261 354 K HN 0.492 nan 8.250 nan 0.000 0.445 355 Y N 2.932 123.229 120.300 -0.006 0.000 2.595 355 Y HA 0.052 4.602 4.550 0.000 0.000 0.336 355 Y C 1.404 177.300 175.900 -0.007 0.000 0.996 355 Y CA 0.197 58.292 58.100 -0.007 0.000 1.260 355 Y CB 1.362 39.817 38.460 -0.007 0.000 1.108 355 Y HN 0.583 nan 8.280 nan 0.000 0.509 356 T N 4.769 119.266 114.554 -0.094 0.000 3.043 356 T HA 0.120 4.470 4.350 -0.000 0.000 0.263 356 T C -1.804 172.883 174.700 -0.020 0.000 1.094 356 T CA -0.194 61.882 62.100 -0.041 0.000 1.127 356 T CB -0.376 68.453 68.868 -0.065 0.000 0.905 356 T HN 0.304 nan 8.240 nan 0.000 0.490 357 P HA 0.188 nan 4.420 nan 0.000 0.244 357 P C -0.378 176.994 177.300 0.120 0.000 1.723 357 P CA 0.317 63.433 63.100 0.027 0.000 1.110 357 P CB -0.350 31.355 31.700 0.009 0.000 1.972 358 D N -0.150 120.298 120.400 0.080 0.000 1.921 358 D HA -0.068 4.572 4.640 -0.000 0.000 0.470 358 D C -0.138 176.186 176.300 0.039 0.000 0.957 358 D CA 0.146 54.189 54.000 0.072 0.000 0.974 358 D CB -0.595 40.260 40.800 0.093 0.000 1.682 358 D HN 0.192 nan 8.370 nan 0.000 0.528 359 D N 1.221 121.639 120.400 0.030 0.000 3.058 359 D HA 0.293 4.933 4.640 -0.000 0.000 0.272 359 D C -0.643 175.660 176.300 0.005 0.000 1.350 359 D CA -0.430 53.579 54.000 0.015 0.000 0.863 359 D CB 0.505 41.313 40.800 0.014 0.000 1.064 359 D HN -0.140 nan 8.370 nan 0.000 0.488 360 S N 0.140 115.843 115.700 0.005 0.000 2.452 360 S HA 0.564 5.034 4.470 -0.000 0.000 0.284 360 S C -0.047 174.549 174.600 -0.006 0.000 1.171 360 S CA -0.620 57.577 58.200 -0.005 0.000 1.064 360 S CB 1.505 64.703 63.200 -0.003 0.000 0.967 360 S HN 0.414 nan 8.310 nan 0.000 0.484 361 T N 1.026 115.571 114.554 -0.014 0.000 2.754 361 T HA 0.560 4.910 4.350 -0.000 0.000 0.296 361 T C 0.897 175.583 174.700 -0.023 0.000 1.205 361 T CA -0.201 61.891 62.100 -0.013 0.000 1.009 361 T CB 0.936 69.800 68.868 -0.006 0.000 1.368 361 T HN 0.567 nan 8.240 nan 0.000 0.509 362 G N 0.060 108.849 108.800 -0.017 0.000 3.186 362 G HA2 0.426 4.386 3.960 -0.000 0.000 0.214 362 G HA3 0.426 4.386 3.960 -0.000 0.000 0.214 362 G C 1.099 175.986 174.900 -0.021 0.000 1.222 362 G CA 0.639 45.726 45.100 -0.021 0.000 0.921 362 G HN 1.481 nan 8.290 nan 0.000 0.504 363 G N -0.148 108.637 108.800 -0.025 0.000 2.565 363 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.295 363 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.295 363 G C 0.259 175.158 174.900 -0.002 0.000 1.165 363 G CA 0.225 45.313 45.100 -0.021 0.000 0.977 363 G HN 0.836 nan 8.290 nan 0.000 0.546 364 L N 0.933 122.162 121.223 0.009 0.000 2.464 364 L HA 0.541 4.881 4.340 -0.000 0.000 0.264 364 L C 2.444 179.329 176.870 0.024 0.000 1.199 364 L CA 1.683 56.536 54.840 0.022 0.000 0.818 364 L CB 1.192 43.272 42.059 0.036 0.000 1.102 364 L HN 0.912 nan 8.230 nan 0.000 0.473 365 T N 0.459 115.027 114.554 0.023 0.000 2.803 365 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 365 T C 0.452 175.167 174.700 0.026 0.000 1.052 365 T CA 1.774 63.886 62.100 0.021 0.000 1.136 365 T CB -0.246 68.633 68.868 0.018 0.000 0.864 365 T HN 0.724 nan 8.240 nan 0.000 0.467 366 T N 2.022 116.597 114.554 0.035 0.000 3.011 366 T HA 0.455 4.805 4.350 -0.000 0.000 0.303 366 T C -1.165 173.575 174.700 0.066 0.000 0.997 366 T CA -0.793 61.332 62.100 0.042 0.000 1.007 366 T CB 1.274 70.161 68.868 0.031 0.000 1.017 366 T HN 0.269 nan 8.240 nan 0.000 0.443 367 N N 1.225 119.979 118.700 0.089 0.000 2.408 367 N HA 0.018 4.758 4.740 -0.000 0.000 0.293 367 N C -0.774 174.861 175.510 0.208 0.000 1.433 367 N CA 0.941 54.086 53.050 0.159 0.000 0.637 367 N CB -0.538 38.019 38.487 0.118 0.000 0.941 367 N HN 1.086 nan 8.380 nan 0.000 0.499 368 A N 2.487 125.435 122.820 0.213 0.000 2.422 368 A HA 0.782 5.102 4.320 -0.000 0.000 0.302 368 A C -2.603 174.931 177.584 -0.083 0.000 1.041 368 A CA -1.443 50.660 52.037 0.109 0.000 0.708 368 A CB 1.407 20.422 19.000 0.025 0.000 1.257 368 A HN 0.215 nan 8.150 nan 0.000 0.414 369 P HA 0.285 nan 4.420 nan 0.000 0.265 369 P C -2.418 174.413 177.300 -0.782 0.000 1.193 369 P CA -0.298 62.272 63.100 -0.884 0.000 0.765 369 P CB -0.256 31.154 31.700 -0.485 0.000 0.823 370 P HA -0.051 nan 4.420 nan 0.000 0.268 370 P C 0.936 177.956 177.300 -0.466 0.000 1.208 370 P CA -0.042 62.544 63.100 -0.856 0.000 0.777 370 P CB 0.439 31.316 31.700 -1.373 0.000 0.875 371 Q N 1.372 121.030 119.800 -0.237 0.000 2.137 371 Q HA 0.015 4.355 4.340 -0.000 0.000 0.198 371 Q C 1.084 177.090 176.000 0.011 0.000 0.960 371 Q CA 1.612 57.359 55.803 -0.094 0.000 0.847 371 Q CB -1.084 27.610 28.738 -0.073 0.000 0.915 371 Q HN 0.480 nan 8.270 nan 0.000 0.448 372 G N 0.667 109.501 108.800 0.055 0.000 2.829 372 G HA2 0.412 4.372 3.960 -0.000 0.000 0.173 372 G HA3 0.412 4.372 3.960 -0.000 0.000 0.173 372 G C 0.105 175.235 174.900 0.383 0.000 1.476 372 G CA -0.685 44.509 45.100 0.155 0.000 1.072 372 G HN 0.209 nan 8.290 nan 0.000 0.577 373 R N -0.312 120.430 120.500 0.403 0.000 2.637 373 R HA 0.178 4.518 4.340 -0.000 0.000 0.446 373 R C -1.107 175.582 176.300 0.648 0.000 1.024 373 R CA -0.348 56.083 56.100 0.551 0.000 1.080 373 R CB 0.659 31.126 30.300 0.279 0.000 1.421 373 R HN 0.415 nan 8.270 nan 0.000 0.593 374 D N 0.956 121.676 120.400 0.533 0.000 2.338 374 D HA -0.024 4.616 4.640 -0.000 0.000 0.255 374 D C 1.274 177.760 176.300 0.309 0.000 1.237 374 D CA 0.048 54.239 54.000 0.320 0.000 0.883 374 D CB 1.640 42.536 40.800 0.159 0.000 1.087 374 D HN -0.120 nan 8.370 nan 0.000 0.485 375 V N 4.568 124.414 119.914 -0.113 0.000 2.380 375 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 375 V C 1.849 177.800 176.094 -0.239 0.000 1.063 375 V CA 1.991 63.866 62.300 -0.708 0.000 1.055 375 V CB -0.109 30.959 31.823 -1.257 0.000 0.657 375 V HN 0.586 nan 8.190 nan 0.000 0.455 376 V N -0.066 119.787 119.914 -0.101 0.000 2.427 376 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 376 V C 2.436 178.553 176.094 0.039 0.000 1.051 376 V CA 2.329 64.612 62.300 -0.029 0.000 1.048 376 V CB -0.763 31.047 31.823 -0.022 0.000 0.666 376 V HN 0.642 nan 8.190 nan 0.000 0.456 377 E N -1.104 119.126 120.200 0.051 0.000 2.106 377 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 377 E C 2.048 178.665 176.600 0.028 0.000 0.984 377 E CA 1.492 57.890 56.400 -0.003 0.000 0.806 377 E CB -0.176 29.461 29.700 -0.104 0.000 0.750 377 E HN 0.734 nan 8.360 nan 0.000 0.458 378 W N 0.771 122.152 121.300 0.136 0.000 2.476 378 W HA 0.022 4.682 4.660 -0.001 0.000 0.281 378 W C 1.971 178.702 176.519 0.352 0.000 1.230 378 W CA 0.290 57.806 57.345 0.286 0.000 1.287 378 W CB -0.161 29.492 29.460 0.321 0.000 1.108 378 W HN 0.013 nan 8.180 nan 0.000 0.567 379 L N -0.389 121.053 121.223 0.366 0.000 2.093 379 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 379 L C 2.642 179.683 176.870 0.284 0.000 1.085 379 L CA 1.443 56.461 54.840 0.298 0.000 0.755 379 L CB -1.283 40.853 42.059 0.129 0.000 0.904 379 L HN 0.112 nan 8.230 nan 0.000 0.435 380 G N -0.887 108.042 108.800 0.216 0.000 2.408 380 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 380 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 380 G C 1.305 176.325 174.900 0.199 0.000 1.150 380 G CA 0.453 45.648 45.100 0.159 0.000 0.776 380 G HN 0.516 nan 8.290 nan 0.000 0.542 381 W N 0.313 121.667 121.300 0.090 0.000 2.418 381 W HA 0.178 4.837 4.660 -0.001 0.000 0.292 381 W C 1.909 178.549 176.519 0.201 0.000 1.213 381 W CA 0.600 57.997 57.345 0.087 0.000 1.283 381 W CB -0.255 29.200 29.460 -0.008 0.000 1.119 381 W HN 0.077 nan 8.180 nan 0.000 0.542 382 F N 1.667 121.719 119.950 0.170 0.000 2.293 382 F HA -0.096 4.430 4.527 -0.001 0.000 0.300 382 F C 2.313 178.042 175.800 -0.117 0.000 1.086 382 F CA 2.120 60.100 58.000 -0.032 0.000 1.375 382 F CB -0.562 38.591 39.000 0.256 0.000 1.045 382 F HN 0.023 nan 8.300 nan 0.000 0.516 383 E N -0.286 119.897 120.200 -0.029 0.000 2.152 383 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 383 E C 1.382 177.863 176.600 -0.198 0.000 0.983 383 E CA 1.166 57.502 56.400 -0.107 0.000 0.818 383 E CB -0.064 29.635 29.700 -0.001 0.000 0.758 383 E HN 0.301 nan 8.360 nan 0.000 0.467 384 D N 0.393 120.649 120.400 -0.239 0.000 2.348 384 D HA -0.094 4.546 4.640 -0.000 0.000 0.216 384 D C 0.859 176.943 176.300 -0.361 0.000 0.970 384 D CA 0.639 54.481 54.000 -0.264 0.000 0.889 384 D CB 0.162 40.815 40.800 -0.245 0.000 0.912 384 D HN 0.197 nan 8.370 nan 0.000 0.524 385 Q N 0.420 119.912 119.800 -0.514 0.000 2.189 385 Q HA 0.114 4.454 4.340 -0.000 0.000 0.221 385 Q C -0.220 175.513 176.000 -0.446 0.000 0.848 385 Q CA -0.248 55.248 55.803 -0.511 0.000 1.007 385 Q CB -0.036 28.287 28.738 -0.690 0.000 1.116 385 Q HN 0.164 nan 8.270 nan 0.000 0.481 386 N N 2.160 120.644 118.700 -0.360 0.000 2.738 386 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 386 N C -0.214 175.086 175.510 -0.349 0.000 1.047 386 N CA 1.131 54.016 53.050 -0.275 0.000 0.707 386 N CB -1.240 37.137 38.487 -0.183 0.000 0.937 386 N HN 0.646 nan 8.380 nan 0.000 0.545 387 R N -2.497 117.676 120.500 -0.544 0.000 3.460 387 R HA -0.282 4.058 4.340 -0.000 0.000 0.254 387 R C -0.691 175.251 176.300 -0.598 0.000 1.028 387 R CA 1.779 57.459 56.100 -0.700 0.000 0.688 387 R CB -1.176 29.038 30.300 -0.144 0.000 1.062 387 R HN 0.328 nan 8.270 nan 0.000 0.463 388 K N 0.725 120.710 120.400 -0.692 0.000 2.471 388 K HA 0.490 4.810 4.320 -0.000 0.000 0.252 388 K C -2.654 173.881 176.600 -0.108 0.000 0.938 388 K CA -2.590 53.563 56.287 -0.223 0.000 0.796 388 K CB 1.746 34.164 32.500 -0.136 0.000 1.161 388 K HN -0.095 nan 8.250 nan 0.000 0.425 389 P HA 0.023 nan 4.420 nan 0.000 0.268 389 P C -0.679 176.691 177.300 0.117 0.000 1.204 389 P CA -0.217 63.064 63.100 0.302 0.000 0.768 389 P CB 0.513 32.384 31.700 0.285 0.000 0.842 390 T N 0.820 115.429 114.554 0.092 0.000 2.882 390 T HA 0.247 4.597 4.350 -0.000 0.000 0.287 390 T C -1.816 172.909 174.700 0.042 0.000 1.014 390 T CA -1.814 60.318 62.100 0.054 0.000 1.049 390 T CB 0.305 69.236 68.868 0.105 0.000 1.001 390 T HN 0.143 nan 8.240 nan 0.000 0.525 391 P HA -0.102 nan 4.420 nan 0.000 0.218 391 P C 1.216 178.550 177.300 0.057 0.000 1.146 391 P CA 0.802 63.934 63.100 0.054 0.000 0.813 391 P CB 0.054 31.786 31.700 0.054 0.000 0.778 392 D N -0.228 120.211 120.400 0.065 0.000 2.084 392 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 392 D C 1.742 178.050 176.300 0.013 0.000 0.985 392 D CA 1.372 55.428 54.000 0.093 0.000 0.826 392 D CB -0.361 40.544 40.800 0.175 0.000 0.978 392 D HN 0.155 nan 8.370 nan 0.000 0.456 393 M N -1.290 118.152 119.600 -0.263 0.000 2.492 393 M HA 0.022 4.502 4.480 -0.000 0.000 0.262 393 M C 1.891 178.118 176.300 -0.122 0.000 1.090 393 M CA 0.769 55.752 55.300 -0.527 0.000 1.110 393 M CB -0.066 31.836 32.600 -1.162 0.000 1.407 393 M HN -0.128 nan 8.290 nan 0.000 0.470 394 M N 1.140 120.726 119.600 -0.023 0.000 2.236 394 M HA -0.050 4.430 4.480 -0.000 0.000 0.266 394 M C 2.215 178.549 176.300 0.056 0.000 1.070 394 M CA 1.803 57.134 55.300 0.052 0.000 1.137 394 M CB -0.440 32.214 32.600 0.090 0.000 1.378 394 M HN 0.431 nan 8.290 nan 0.000 0.426 395 Q N -1.023 118.816 119.800 0.065 0.000 2.050 395 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 395 Q C 2.016 178.052 176.000 0.060 0.000 0.980 395 Q CA 2.093 57.935 55.803 0.066 0.000 0.840 395 Q CB -0.798 27.989 28.738 0.080 0.000 0.898 395 Q HN 0.629 nan 8.270 nan 0.000 0.424 396 Y N 0.022 120.313 120.300 -0.016 0.000 2.102 396 Y HA -0.325 4.225 4.550 0.000 0.000 0.280 396 Y C 1.988 177.820 175.900 -0.114 0.000 1.178 396 Y CA 2.336 60.427 58.100 -0.014 0.000 1.146 396 Y CB -0.587 37.932 38.460 0.100 0.000 0.968 396 Y HN 0.222 nan 8.280 nan 0.000 0.504 397 A N 0.140 122.912 122.820 -0.081 0.000 1.898 397 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 397 A C 2.300 179.743 177.584 -0.236 0.000 1.181 397 A CA 1.701 53.510 52.037 -0.380 0.000 0.620 397 A CB -0.774 17.610 19.000 -1.026 0.000 0.819 397 A HN 0.515 nan 8.150 nan 0.000 0.442 398 K N -0.547 119.805 120.400 -0.080 0.000 2.044 398 K HA -0.218 4.102 4.320 -0.000 0.000 0.210 398 K C 2.182 178.744 176.600 -0.064 0.000 1.049 398 K CA 1.483 57.768 56.287 -0.002 0.000 0.927 398 K CB -0.155 32.362 32.500 0.030 0.000 0.713 398 K HN 0.280 nan 8.250 nan 0.000 0.443 399 R N -0.161 120.266 120.500 -0.122 0.000 2.120 399 R HA -0.094 4.245 4.340 -0.000 0.000 0.234 399 R C 2.163 178.340 176.300 -0.205 0.000 1.123 399 R CA 1.268 57.273 56.100 -0.157 0.000 0.975 399 R CB -0.679 29.505 30.300 -0.193 0.000 0.866 399 R HN 0.293 nan 8.270 nan 0.000 0.446 400 A N 0.690 123.338 122.820 -0.286 0.000 2.119 400 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 400 A C 2.060 179.556 177.584 -0.148 0.000 1.153 400 A CA 1.392 53.261 52.037 -0.279 0.000 0.692 400 A CB -0.001 18.775 19.000 -0.373 0.000 0.799 400 A HN 0.233 nan 8.150 nan 0.000 0.458 401 V N -3.842 116.019 119.914 -0.089 0.000 3.497 401 V HA 0.110 4.230 4.120 -0.000 0.000 0.272 401 V C 1.921 178.005 176.094 -0.016 0.000 1.474 401 V CA 0.780 63.064 62.300 -0.027 0.000 1.025 401 V CB -0.763 31.087 31.823 0.046 0.000 0.820 401 V HN 0.512 nan 8.190 nan 0.000 0.437 402 M N 0.701 120.287 119.600 -0.023 0.000 2.446 402 M HA 0.043 4.523 4.480 -0.000 0.000 0.263 402 M C 1.526 177.813 176.300 -0.021 0.000 1.066 402 M CA 2.140 57.431 55.300 -0.015 0.000 1.087 402 M CB -0.592 31.999 32.600 -0.016 0.000 1.406 402 M HN 0.239 nan 8.290 nan 0.000 0.459 403 S N 0.830 116.512 115.700 -0.031 0.000 2.556 403 S HA 0.390 4.860 4.470 -0.000 0.000 0.216 403 S C 0.619 175.204 174.600 -0.025 0.000 0.970 403 S CA -0.409 57.773 58.200 -0.030 0.000 0.912 403 S CB -0.106 63.071 63.200 -0.039 0.000 0.790 403 S HN 0.392 nan 8.310 nan 0.000 0.504 404 L N 2.248 123.458 121.223 -0.021 0.000 2.410 404 L HA 0.300 4.640 4.340 -0.000 0.000 0.273 404 L C 0.287 177.151 176.870 -0.010 0.000 1.152 404 L CA 0.132 54.963 54.840 -0.015 0.000 0.855 404 L CB 0.344 42.397 42.059 -0.010 0.000 1.129 404 L HN 0.193 nan 8.230 nan 0.000 0.463 405 Q N 1.633 121.428 119.800 -0.009 0.000 2.365 405 Q HA 0.478 4.818 4.340 -0.000 0.000 0.269 405 Q C 0.147 176.146 176.000 -0.002 0.000 1.061 405 Q CA -0.236 55.563 55.803 -0.006 0.000 0.816 405 Q CB 2.093 30.827 28.738 -0.008 0.000 1.325 405 Q HN 0.797 nan 8.270 nan 0.000 0.446 406 G N 3.236 112.036 108.800 -0.000 0.000 2.351 406 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.297 406 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.297 406 G C -0.661 174.243 174.900 0.007 0.000 1.054 406 G CA 0.121 45.223 45.100 0.003 0.000 1.123 406 G HN 0.464 nan 8.290 nan 0.000 0.512 407 L N 0.472 121.701 121.223 0.009 0.000 2.289 407 L HA 0.519 4.859 4.340 -0.000 0.000 0.285 407 L C 1.307 178.189 176.870 0.020 0.000 1.049 407 L CA -0.855 53.995 54.840 0.016 0.000 0.804 407 L CB 1.000 43.070 42.059 0.019 0.000 1.195 407 L HN 0.264 nan 8.230 nan 0.000 0.428 408 R N 1.853 122.368 120.500 0.025 0.000 2.490 408 R HA 0.192 4.532 4.340 -0.000 0.000 0.278 408 R C -0.149 176.172 176.300 0.035 0.000 1.069 408 R CA -0.720 55.397 56.100 0.028 0.000 1.080 408 R CB 0.806 31.123 30.300 0.029 0.000 1.030 408 R HN 0.621 nan 8.270 nan 0.000 0.491 409 E N 1.915 122.134 120.200 0.032 0.000 2.415 409 E HA -0.062 4.288 4.350 -0.000 0.000 0.262 409 E C -0.610 176.018 176.600 0.047 0.000 1.038 409 E CA -0.452 55.969 56.400 0.035 0.000 0.921 409 E CB 0.514 30.230 29.700 0.027 0.000 0.950 409 E HN 0.477 nan 8.360 nan 0.000 0.438 410 K N 0.438 120.871 120.400 0.056 0.000 3.372 410 K HA -0.179 4.141 4.320 -0.000 0.000 0.272 410 K C -1.381 175.272 176.600 0.088 0.000 1.037 410 K CA 1.008 57.336 56.287 0.069 0.000 0.777 410 K CB -1.731 30.802 32.500 0.055 0.000 1.347 410 K HN 0.860 nan 8.250 nan 0.000 0.460 411 T N -2.506 112.110 114.554 0.103 0.000 2.903 411 T HA 0.482 4.832 4.350 -0.000 0.000 0.299 411 T C 1.067 175.850 174.700 0.138 0.000 1.093 411 T CA -0.863 61.304 62.100 0.111 0.000 1.002 411 T CB 1.290 70.206 68.868 0.080 0.000 1.127 411 T HN 0.003 nan 8.240 nan 0.000 0.488 412 I N 1.828 122.469 120.570 0.117 0.000 2.194 412 I HA -0.008 4.162 4.170 -0.000 0.000 0.246 412 I C 2.697 178.882 176.117 0.114 0.000 1.093 412 I CA 2.272 63.623 61.300 0.084 0.000 1.355 412 I CB -0.678 37.282 38.000 -0.067 0.000 1.046 412 I HN 0.987 nan 8.210 nan 0.000 0.413 413 G N 0.018 108.860 108.800 0.070 0.000 2.446 413 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 413 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 413 G C 1.702 176.648 174.900 0.077 0.000 1.168 413 G CA 1.188 46.324 45.100 0.060 0.000 0.771 413 G HN 0.259 nan 8.290 nan 0.000 0.551 414 K N -0.017 120.435 120.400 0.086 0.000 2.057 414 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 414 K C 2.095 178.744 176.600 0.082 0.000 1.049 414 K CA 1.318 57.647 56.287 0.070 0.000 0.931 414 K CB -0.806 31.734 32.500 0.067 0.000 0.714 414 K HN 0.377 nan 8.250 nan 0.000 0.440 415 Y N 0.369 120.676 120.300 0.012 0.000 2.070 415 Y HA -0.219 4.332 4.550 0.001 0.000 0.280 415 Y C 2.017 177.906 175.900 -0.018 0.000 1.148 415 Y CA 2.428 60.528 58.100 -0.000 0.000 1.125 415 Y CB -0.803 37.699 38.460 0.070 0.000 0.975 415 Y HN 0.120 nan 8.280 nan 0.000 0.492 416 A N 0.420 123.320 122.820 0.134 0.000 1.940 416 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 416 A C 2.332 179.947 177.584 0.051 0.000 1.176 416 A CA 2.032 54.138 52.037 0.114 0.000 0.631 416 A CB -0.817 18.339 19.000 0.260 0.000 0.814 416 A HN 0.562 nan 8.150 nan 0.000 0.446 417 K N -0.621 119.794 120.400 0.024 0.000 2.057 417 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 417 K C 2.327 178.892 176.600 -0.057 0.000 1.050 417 K CA 1.437 57.731 56.287 0.012 0.000 0.935 417 K CB -0.215 32.289 32.500 0.007 0.000 0.715 417 K HN 0.417 nan 8.250 nan 0.000 0.439 418 S N 0.573 116.197 115.700 -0.126 0.000 2.402 418 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 418 S C 1.763 176.192 174.600 -0.285 0.000 1.021 418 S CA 1.596 59.692 58.200 -0.174 0.000 0.974 418 S CB -0.151 62.944 63.200 -0.176 0.000 0.800 418 S HN 0.424 nan 8.310 nan 0.000 0.484 419 E N -0.106 119.808 120.200 -0.477 0.000 2.076 419 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 419 E C 1.167 177.393 176.600 -0.624 0.000 0.979 419 E CA 1.458 57.407 56.400 -0.750 0.000 0.807 419 E CB -0.268 28.666 29.700 -1.277 0.000 0.761 419 E HN 0.618 nan 8.360 nan 0.000 0.454 420 F N -0.301 119.589 119.950 -0.100 0.000 2.653 420 F HA 0.247 4.774 4.527 -0.001 0.000 0.288 420 F C 0.861 176.638 175.800 -0.039 0.000 1.121 420 F CA -0.095 57.877 58.000 -0.047 0.000 1.384 420 F CB 0.179 39.165 39.000 -0.024 0.000 1.115 420 F HN -0.098 nan 8.300 nan 0.000 0.599 421 D N 2.424 122.886 120.400 0.104 0.000 2.801 421 D HA 0.122 4.762 4.640 -0.000 0.000 0.232 421 D C -0.034 176.277 176.300 0.019 0.000 1.128 421 D CA 0.217 54.249 54.000 0.053 0.000 1.003 421 D CB -0.595 40.221 40.800 0.028 0.000 1.110 421 D HN 0.397 nan 8.370 nan 0.000 0.477 422 K N 0.000 120.417 120.400 0.028 0.000 2.780 422 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 422 K CA 0.000 56.294 56.287 0.011 0.000 0.838 422 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543