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 3pu1_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 GLSSKSPYSS 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 -0.946 118.966 119.914 -0.003 0.000 2.575 3 V HA 0.285 4.405 4.120 0.000 0.000 0.242 3 V C 1.173 177.265 176.094 -0.003 0.000 1.045 3 V CA 0.999 63.297 62.300 -0.003 0.000 1.065 3 V CB -0.215 31.606 31.823 -0.003 0.000 0.717 3 V HN 0.496 nan 8.190 nan 0.000 0.467 4 T N 1.978 116.531 114.554 -0.002 0.000 2.772 4 T HA 0.601 4.951 4.350 0.000 0.000 0.288 4 T C -0.884 173.815 174.700 -0.002 0.000 0.994 4 T CA -0.281 61.817 62.100 -0.002 0.000 0.951 4 T CB 0.997 69.864 68.868 -0.002 0.000 0.933 4 T HN 0.128 nan 8.240 nan 0.000 0.447 5 V N 7.378 127.291 119.914 -0.002 0.000 2.370 5 V HA 0.529 4.649 4.120 0.000 0.000 0.283 5 V C 0.217 176.311 176.094 -0.001 0.000 1.023 5 V CA -0.890 61.409 62.300 -0.001 0.000 0.857 5 V CB 1.199 33.021 31.823 -0.001 0.000 0.985 5 V HN 0.920 nan 8.190 nan 0.000 0.443 6 K N 4.353 124.752 120.400 -0.001 0.000 2.221 6 K HA 0.745 5.065 4.320 0.000 0.000 0.243 6 K C -0.446 176.153 176.600 -0.001 0.000 0.968 6 K CA -1.033 55.254 56.287 -0.001 0.000 0.846 6 K CB 2.347 34.846 32.500 -0.001 0.000 1.141 6 K HN 0.530 nan 8.250 nan 0.000 0.434 7 R N 3.590 124.090 120.500 -0.000 0.000 2.215 7 R HA 0.171 4.511 4.340 0.000 0.000 0.336 7 R C 1.310 177.610 176.300 -0.000 0.000 0.996 7 R CA -0.537 55.562 56.100 -0.000 0.000 0.847 7 R CB 0.495 30.795 30.300 -0.000 0.000 1.127 7 R HN 0.993 nan 8.270 nan 0.000 0.465 8 I N 3.216 123.786 120.570 -0.000 0.000 2.118 8 I HA -0.257 3.913 4.170 0.000 0.000 0.241 8 I C 1.501 177.618 176.117 0.000 0.000 1.070 8 I CA 1.415 62.715 61.300 -0.000 0.000 1.327 8 I CB -0.285 37.715 38.000 -0.000 0.000 1.034 8 I HN 0.631 nan 8.210 nan 0.000 0.405 9 I N 2.956 123.526 120.570 0.000 0.000 2.315 9 I HA -0.294 3.876 4.170 0.000 0.000 0.251 9 I C 1.562 177.679 176.117 0.000 0.000 1.125 9 I CA 2.269 63.569 61.300 0.000 0.000 1.392 9 I CB -0.792 37.208 38.000 0.000 0.000 1.065 9 I HN 0.767 nan 8.210 nan 0.000 0.424 10 D N -2.835 117.565 120.400 0.000 0.000 2.520 10 D HA 0.039 4.680 4.640 0.000 0.000 0.223 10 D C 0.726 177.026 176.300 -0.000 0.000 1.186 10 D CA -0.113 53.887 54.000 -0.000 0.000 0.821 10 D CB -0.788 40.012 40.800 0.000 0.000 1.072 10 D HN 0.250 nan 8.370 nan 0.000 0.518 11 N N 0.603 119.302 118.700 -0.000 0.000 2.714 11 N HA -0.148 4.592 4.740 0.000 0.000 0.250 11 N C -0.657 174.852 175.510 -0.000 0.000 1.117 11 N CA 1.302 54.352 53.050 -0.000 0.000 0.719 11 N CB -1.138 37.348 38.487 -0.000 0.000 1.081 11 N HN 0.616 nan 8.380 nan 0.000 0.557 12 T N -2.651 111.903 114.554 -0.000 0.000 2.902 12 T HA 0.581 4.932 4.350 0.000 0.000 0.280 12 T C 0.797 175.496 174.700 -0.001 0.000 0.992 12 T CA -0.806 61.294 62.100 -0.000 0.000 1.015 12 T CB 2.319 71.187 68.868 -0.000 0.000 1.044 12 T HN -0.012 nan 8.240 nan 0.000 0.520 13 V N 1.927 121.840 119.914 -0.001 0.000 2.546 13 V HA 0.463 4.583 4.120 0.000 0.000 0.284 13 V C 0.227 176.321 176.094 -0.001 0.000 1.050 13 V CA -0.838 61.462 62.300 -0.001 0.000 0.981 13 V CB 0.717 32.539 31.823 -0.001 0.000 0.990 13 V HN 0.891 nan 8.190 nan 0.000 0.474 14 I N 3.773 124.343 120.570 -0.001 0.000 2.569 14 I HA 0.547 4.718 4.170 0.000 0.000 0.296 14 I C -0.827 175.289 176.117 -0.001 0.000 1.028 14 I CA -0.714 60.586 61.300 -0.001 0.000 1.082 14 I CB 2.201 40.200 38.000 -0.001 0.000 1.264 14 I HN 0.394 nan 8.210 nan 0.000 0.429 15 V N 7.800 127.713 119.914 -0.001 0.000 2.250 15 V HA 0.306 4.426 4.120 0.000 0.000 0.268 15 V C -2.276 173.817 176.094 -0.002 0.000 1.043 15 V CA -1.428 60.871 62.300 -0.002 0.000 0.814 15 V CB 0.447 32.269 31.823 -0.002 0.000 1.072 15 V HN 0.617 nan 8.190 nan 0.000 0.451 16 P HA 0.193 nan 4.420 nan 0.000 0.264 16 P C -0.337 176.961 177.300 -0.003 0.000 1.229 16 P CA 0.256 63.354 63.100 -0.003 0.000 0.780 16 P CB 0.179 31.878 31.700 -0.003 0.000 0.808 17 K N 3.620 124.018 120.400 -0.003 0.000 2.352 17 K HA 0.868 5.188 4.320 0.000 0.000 0.240 17 K C -0.567 176.031 176.600 -0.004 0.000 1.017 17 K CA -1.242 55.043 56.287 -0.004 0.000 0.851 17 K CB 2.039 34.537 32.500 -0.003 0.000 1.261 17 K HN 0.329 nan 8.250 nan 0.000 0.451 18 L N -2.226 118.994 121.223 -0.004 0.000 2.518 18 L HA 0.604 4.944 4.340 0.000 0.000 0.257 18 L C -2.731 174.136 176.870 -0.005 0.000 0.980 18 L CA -2.197 52.640 54.840 -0.004 0.000 0.837 18 L CB 0.936 42.992 42.059 -0.005 0.000 1.410 18 L HN 0.437 nan 8.230 nan 0.000 0.410 19 P HA 0.136 nan 4.420 nan 0.000 0.267 19 P C -0.024 177.274 177.300 -0.005 0.000 1.175 19 P CA 0.230 63.328 63.100 -0.004 0.000 0.763 19 P CB 0.344 32.042 31.700 -0.003 0.000 0.795 20 A N 2.036 124.853 122.820 -0.004 0.000 2.325 20 A HA 0.391 4.712 4.320 0.000 0.000 0.260 20 A C 0.384 177.965 177.584 -0.005 0.000 1.133 20 A CA 0.189 52.224 52.037 -0.005 0.000 0.801 20 A CB 0.041 19.039 19.000 -0.004 0.000 1.092 20 A HN 0.725 nan 8.150 nan 0.000 0.504 21 N N -1.201 117.495 118.700 -0.006 0.000 4.251 21 N HA 0.152 4.892 4.740 0.000 0.000 0.189 21 N C -0.665 174.840 175.510 -0.008 0.000 1.037 21 N CA -0.086 52.960 53.050 -0.007 0.000 1.139 21 N CB 1.053 39.535 38.487 -0.009 0.000 1.614 21 N HN 0.776 nan 8.380 nan 0.000 0.802 22 E N 0.174 120.369 120.200 -0.008 0.000 3.679 22 E HA 0.085 4.435 4.350 0.000 0.000 0.210 22 E C -1.222 175.371 176.600 -0.011 0.000 1.188 22 E CA -0.278 56.117 56.400 -0.008 0.000 0.805 22 E CB 0.173 29.870 29.700 -0.005 0.000 3.183 22 E HN 0.689 nan 8.360 nan 0.000 0.562 23 D N 2.403 122.797 120.400 -0.010 0.000 3.323 23 D HA -0.135 4.505 4.640 0.000 0.000 0.198 23 D C -2.495 173.794 176.300 -0.019 0.000 1.187 23 D CA 0.064 54.056 54.000 -0.013 0.000 0.932 23 D CB -1.297 39.494 40.800 -0.015 0.000 0.814 23 D HN -0.097 nan 8.370 nan 0.000 0.397 24 P HA 0.062 nan 4.420 nan 0.000 0.270 24 P C 0.635 177.913 177.300 -0.037 0.000 1.216 24 P CA -0.213 62.880 63.100 -0.011 0.000 0.788 24 P CB 0.424 32.131 31.700 0.011 0.000 0.883 25 V N -1.686 118.188 119.914 -0.066 0.000 3.385 25 V HA 0.397 4.517 4.120 0.000 0.000 0.301 25 V C 0.002 176.031 176.094 -0.109 0.000 1.082 25 V CA -0.238 61.970 62.300 -0.154 0.000 1.085 25 V CB 0.231 31.859 31.823 -0.325 0.000 1.152 25 V HN 0.449 nan 8.190 nan 0.000 0.465 26 E N -0.233 119.861 120.200 -0.177 0.000 2.263 26 E HA 0.500 4.850 4.350 0.000 0.000 0.268 26 E C -1.922 174.609 176.600 -0.115 0.000 0.884 26 E CA -0.467 55.905 56.400 -0.046 0.000 0.766 26 E CB 2.004 31.697 29.700 -0.011 0.000 1.196 26 E HN 0.704 nan 8.360 nan 0.000 0.416 27 Y N 1.609 121.908 120.300 -0.003 0.000 2.403 27 Y HA 0.211 4.762 4.550 0.000 0.000 0.323 27 Y C -1.479 174.442 175.900 0.035 0.000 1.226 27 Y CA -2.037 56.087 58.100 0.040 0.000 1.235 27 Y CB 0.357 38.869 38.460 0.087 0.000 1.248 27 Y HN 0.447 nan 8.280 nan 0.000 0.489 28 P HA -0.278 nan 4.420 nan 0.000 0.212 28 P C 1.215 178.493 177.300 -0.038 0.000 1.178 28 P CA 2.840 65.887 63.100 -0.088 0.000 0.915 28 P CB -0.036 31.627 31.700 -0.062 0.000 0.788 29 A N 0.016 123.014 122.820 0.296 0.000 1.873 29 A HA -0.223 4.098 4.320 0.000 0.000 0.218 29 A C 1.432 179.209 177.584 0.321 0.000 1.193 29 A CA 2.211 54.549 52.037 0.502 0.000 0.629 29 A CB -1.842 17.521 19.000 0.605 0.000 0.826 29 A HN 0.150 nan 8.150 nan 0.000 0.447 30 D N -2.102 118.447 120.400 0.248 0.000 2.636 30 D HA 0.123 4.763 4.640 0.000 0.000 0.256 30 D C 0.404 176.802 176.300 0.164 0.000 1.280 30 D CA 0.583 54.686 54.000 0.172 0.000 0.910 30 D CB -0.269 40.612 40.800 0.135 0.000 1.045 30 D HN 0.720 nan 8.370 nan 0.000 0.472 31 Y N -1.282 119.004 120.300 -0.024 0.000 2.912 31 Y HA 0.134 4.684 4.550 0.000 0.000 0.250 31 Y C 1.081 176.892 175.900 -0.149 0.000 1.073 31 Y CA -0.133 57.874 58.100 -0.154 0.000 1.275 31 Y CB -0.215 38.040 38.460 -0.342 0.000 1.470 31 Y HN -0.165 nan 8.280 nan 0.000 0.447 32 F N 2.222 122.324 119.950 0.253 0.000 2.664 32 F HA 0.055 4.582 4.527 0.000 0.000 0.297 32 F C 1.893 177.698 175.800 0.007 0.000 1.164 32 F CA 1.038 59.096 58.000 0.098 0.000 1.472 32 F CB -0.332 38.808 39.000 0.233 0.000 1.108 32 F HN 0.099 nan 8.300 nan 0.000 0.596 33 R N -0.412 120.166 120.500 0.130 0.000 2.297 33 R HA 0.021 4.361 4.340 0.000 0.000 0.197 33 R C 1.307 177.593 176.300 -0.023 0.000 0.943 33 R CA 0.378 56.521 56.100 0.071 0.000 1.038 33 R CB 0.211 30.558 30.300 0.079 0.000 0.957 33 R HN 0.306 nan 8.270 nan 0.000 0.484 34 K N 0.009 120.325 120.400 -0.139 0.000 3.257 34 K HA 0.110 4.430 4.320 0.000 0.000 0.185 34 K C 0.828 177.323 176.600 -0.176 0.000 1.120 34 K CA -0.088 56.092 56.287 -0.179 0.000 1.419 34 K CB -0.443 31.894 32.500 -0.271 0.000 1.952 34 K HN -0.124 nan 8.250 nan 0.000 0.477 35 S N 0.952 116.470 115.700 -0.303 0.000 2.576 35 S HA -0.007 4.464 4.470 0.000 0.000 0.272 35 S C 0.246 174.815 174.600 -0.051 0.000 1.352 35 S CA 0.180 58.262 58.200 -0.196 0.000 1.021 35 S CB 0.353 63.401 63.200 -0.252 0.000 0.887 35 S HN 0.332 nan 8.310 nan 0.000 0.542 36 K N 1.661 122.094 120.400 0.054 0.000 2.646 36 K HA 0.203 4.523 4.320 0.000 0.000 0.206 36 K C -0.442 176.249 176.600 0.152 0.000 1.069 36 K CA -0.165 56.223 56.287 0.168 0.000 1.067 36 K CB 0.245 32.798 32.500 0.089 0.000 0.807 36 K HN 0.838 nan 8.250 nan 0.000 0.482 37 E N 0.548 120.833 120.200 0.142 0.000 2.390 37 E HA 0.295 4.645 4.350 0.000 0.000 0.277 37 E C -0.841 175.786 176.600 0.046 0.000 0.939 37 E CA -1.141 55.301 56.400 0.069 0.000 0.769 37 E CB 1.337 31.037 29.700 -0.001 0.000 1.251 37 E HN 0.081 nan 8.360 nan 0.000 0.450 38 I N -1.316 119.208 120.570 -0.077 0.000 2.371 38 I HA 0.396 4.566 4.170 0.000 0.000 0.282 38 I C -2.539 173.449 176.117 -0.216 0.000 1.031 38 I CA -2.540 58.647 61.300 -0.188 0.000 1.180 38 I CB 1.046 38.763 38.000 -0.471 0.000 1.336 38 I HN 0.196 nan 8.210 nan 0.000 0.467 39 P HA 0.077 nan 4.420 nan 0.000 0.270 39 P C -0.675 176.356 177.300 -0.449 0.000 1.242 39 P CA 0.099 62.960 63.100 -0.398 0.000 0.768 39 P CB 1.311 32.691 31.700 -0.534 0.000 0.820 40 L N 5.503 126.512 121.223 -0.356 0.000 2.360 40 L HA 0.264 4.604 4.340 0.000 0.000 0.265 40 L C -0.251 176.521 176.870 -0.163 0.000 1.066 40 L CA -1.055 53.668 54.840 -0.196 0.000 0.929 40 L CB 0.039 42.075 42.059 -0.039 0.000 1.306 40 L HN 0.298 nan 8.230 nan 0.000 0.434 41 Y N 4.220 124.532 120.300 0.021 0.000 2.518 41 Y HA 0.049 4.599 4.550 0.000 0.000 0.337 41 Y C 0.867 176.771 175.900 0.006 0.000 1.261 41 Y CA -0.757 57.348 58.100 0.007 0.000 1.856 41 Y CB -0.647 37.811 38.460 -0.003 0.000 1.798 41 Y HN 0.305 nan 8.280 nan 0.000 0.440 42 I N 1.840 122.483 120.570 0.121 0.000 2.593 42 I HA -0.092 4.078 4.170 0.000 0.000 0.304 42 I C 1.060 177.199 176.117 0.036 0.000 1.176 42 I CA 0.129 61.464 61.300 0.060 0.000 1.533 42 I CB -0.587 37.422 38.000 0.016 0.000 1.492 42 I HN 0.544 nan 8.210 nan 0.000 0.704 43 N N 3.657 122.384 118.700 0.045 0.000 2.060 43 N HA -0.136 4.604 4.740 0.000 0.000 0.195 43 N C 0.964 176.460 175.510 -0.023 0.000 1.028 43 N CA 1.618 54.676 53.050 0.013 0.000 0.861 43 N CB 0.060 38.535 38.487 -0.020 0.000 1.029 43 N HN 0.734 nan 8.380 nan 0.000 0.428 44 T N -2.565 111.964 114.554 -0.041 0.000 2.887 44 T HA 0.525 4.875 4.350 0.000 0.000 0.288 44 T C -0.545 174.101 174.700 -0.090 0.000 1.021 44 T CA -0.754 61.315 62.100 -0.051 0.000 1.000 44 T CB 2.426 71.278 68.868 -0.026 0.000 1.034 44 T HN -0.160 nan 8.240 nan 0.000 0.467 45 T N 3.567 118.065 114.554 -0.093 0.000 2.991 45 T HA 0.402 4.752 4.350 0.000 0.000 0.347 45 T C 0.203 174.868 174.700 -0.059 0.000 1.122 45 T CA -0.838 61.189 62.100 -0.121 0.000 1.062 45 T CB 1.093 69.855 68.868 -0.176 0.000 1.043 45 T HN 0.425 nan 8.240 nan 0.000 0.491 46 K N 1.692 122.080 120.400 -0.020 0.000 3.383 46 K HA 0.508 4.828 4.320 0.000 0.000 0.164 46 K C 0.810 177.409 176.600 -0.002 0.000 1.145 46 K CA -0.463 55.833 56.287 0.015 0.000 1.507 46 K CB -0.254 32.296 32.500 0.083 0.000 2.086 46 K HN 0.458 nan 8.250 nan 0.000 0.502 47 S N -0.155 115.554 115.700 0.015 0.000 2.538 47 S HA 0.281 4.751 4.470 0.000 0.000 0.288 47 S C 0.552 175.149 174.600 -0.006 0.000 1.108 47 S CA -0.660 57.535 58.200 -0.009 0.000 0.971 47 S CB 0.859 64.046 63.200 -0.021 0.000 1.041 47 S HN 0.320 nan 8.310 nan 0.000 0.483 48 L N 4.981 126.208 121.223 0.006 0.000 2.012 48 L HA 0.046 4.386 4.340 0.000 0.000 0.210 48 L C 2.292 179.171 176.870 0.013 0.000 1.073 48 L CA 2.597 57.467 54.840 0.049 0.000 0.748 48 L CB -1.407 40.688 42.059 0.061 0.000 0.891 48 L HN 0.759 nan 8.230 nan 0.000 0.431 49 S N -0.699 114.985 115.700 -0.027 0.000 2.348 49 S HA -0.203 4.267 4.470 0.000 0.000 0.221 49 S C 1.655 176.153 174.600 -0.170 0.000 1.033 49 S CA 1.383 59.540 58.200 -0.073 0.000 1.010 49 S CB -0.458 62.708 63.200 -0.057 0.000 0.891 49 S HN 0.627 nan 8.310 nan 0.000 0.442 50 D N 1.232 121.515 120.400 -0.194 0.000 2.126 50 D HA -0.132 4.508 4.640 0.000 0.000 0.190 50 D C 1.964 177.894 176.300 -0.617 0.000 1.001 50 D CA 1.216 54.978 54.000 -0.397 0.000 0.841 50 D CB -0.603 40.060 40.800 -0.227 0.000 0.949 50 D HN 0.352 nan 8.370 nan 0.000 0.446 51 L N 0.287 121.357 121.223 -0.256 0.000 2.012 51 L HA -0.153 4.187 4.340 0.000 0.000 0.210 51 L C 2.642 179.330 176.870 -0.303 0.000 1.073 51 L CA 1.064 55.834 54.840 -0.117 0.000 0.748 51 L CB -0.369 41.726 42.059 0.060 0.000 0.891 51 L HN -0.000 nan 8.230 nan 0.000 0.431 52 R N 0.120 120.399 120.500 -0.368 0.000 2.133 52 R HA -0.205 4.135 4.340 0.000 0.000 0.247 52 R C 2.073 178.142 176.300 -0.385 0.000 1.151 52 R CA 1.718 57.472 56.100 -0.578 0.000 0.971 52 R CB -0.442 29.669 30.300 -0.315 0.000 0.866 52 R HN 0.470 nan 8.270 nan 0.000 0.447 53 G N -0.581 108.031 108.800 -0.314 0.000 2.425 53 G HA2 -0.230 3.730 3.960 0.000 0.000 0.213 53 G HA3 -0.230 3.730 3.960 0.000 0.000 0.213 53 G C 0.828 175.634 174.900 -0.156 0.000 1.201 53 G CA 0.523 45.492 45.100 -0.218 0.000 0.799 53 G HN 0.270 nan 8.290 nan 0.000 0.534 54 Y N 1.495 121.689 120.300 -0.176 0.000 2.038 54 Y HA -0.304 4.246 4.550 0.000 0.000 0.266 54 Y C 3.199 179.037 175.900 -0.104 0.000 1.220 54 Y CA 1.583 59.569 58.100 -0.189 0.000 1.107 54 Y CB -1.328 36.861 38.460 -0.451 0.000 0.932 54 Y HN 0.135 nan 8.280 nan 0.000 0.500 55 V N -1.923 118.010 119.914 0.031 0.000 2.223 55 V HA -0.364 3.756 4.120 0.000 0.000 0.244 55 V C 2.071 178.205 176.094 0.068 0.000 1.045 55 V CA 1.997 64.315 62.300 0.029 0.000 1.000 55 V CB -1.740 30.026 31.823 -0.095 0.000 0.635 55 V HN 0.523 nan 8.190 nan 0.000 0.445 56 Y N 0.790 120.989 120.300 -0.167 0.000 2.172 56 Y HA -0.425 4.125 4.550 0.000 0.000 0.280 56 Y C 2.870 178.726 175.900 -0.074 0.000 1.209 56 Y CA 2.302 60.320 58.100 -0.136 0.000 1.171 56 Y CB 0.105 38.475 38.460 -0.149 0.000 0.965 56 Y HN 0.367 nan 8.280 nan 0.000 0.520 57 Q N -0.705 119.104 119.800 0.015 0.000 2.084 57 Q HA 0.035 4.375 4.340 0.000 0.000 0.194 57 Q C 2.452 178.457 176.000 0.009 0.000 0.969 57 Q CA 1.212 56.982 55.803 -0.056 0.000 0.829 57 Q CB -0.629 28.075 28.738 -0.057 0.000 0.904 57 Q HN 0.504 nan 8.270 nan 0.000 0.464 58 G N 0.522 109.359 108.800 0.062 0.000 2.532 58 G HA2 -0.263 3.697 3.960 0.000 0.000 0.222 58 G HA3 -0.263 3.697 3.960 0.000 0.000 0.222 58 G C 1.207 176.157 174.900 0.083 0.000 1.102 58 G CA 0.789 45.941 45.100 0.087 0.000 0.742 58 G HN 0.303 nan 8.290 nan 0.000 0.577 59 L N -0.830 120.438 121.223 0.074 0.000 2.240 59 L HA 0.101 4.441 4.340 0.000 0.000 0.211 59 L C 1.610 178.452 176.870 -0.047 0.000 1.106 59 L CA 0.681 55.551 54.840 0.051 0.000 0.793 59 L CB 0.083 42.183 42.059 0.069 0.000 0.927 59 L HN 0.139 nan 8.230 nan 0.000 0.446 60 K N 0.150 120.518 120.400 -0.054 0.000 2.911 60 K HA 0.123 4.444 4.320 0.000 0.000 0.239 60 K C -0.285 176.281 176.600 -0.056 0.000 1.090 60 K CA -0.099 56.132 56.287 -0.093 0.000 1.225 60 K CB 0.023 32.470 32.500 -0.089 0.000 1.087 60 K HN 0.160 nan 8.250 nan 0.000 0.464 61 S N -2.283 113.394 115.700 -0.039 0.000 2.578 61 S HA 0.327 4.798 4.470 0.000 0.000 0.285 61 S C -0.042 174.558 174.600 0.000 0.000 1.126 61 S CA -1.094 57.098 58.200 -0.013 0.000 0.878 61 S CB 0.971 64.173 63.200 0.003 0.000 1.091 61 S HN 0.165 nan 8.310 nan 0.000 0.450 62 G N 1.491 110.291 108.800 0.001 0.000 3.316 62 G HA2 0.403 4.363 3.960 0.000 0.000 0.255 62 G HA3 0.403 4.363 3.960 0.000 0.000 0.255 62 G C 0.431 175.355 174.900 0.040 0.000 0.880 62 G CA -0.034 45.073 45.100 0.012 0.000 1.956 62 G HN 1.278 nan 8.290 nan 0.000 0.634 63 N N -0.944 117.794 118.700 0.063 0.000 2.405 63 N HA -0.112 4.628 4.740 0.000 0.000 0.221 63 N C -0.519 175.045 175.510 0.089 0.000 1.386 63 N CA -0.380 52.712 53.050 0.069 0.000 1.332 63 N CB -0.626 37.885 38.487 0.040 0.000 1.256 63 N HN 0.132 nan 8.380 nan 0.000 0.587 64 V N 0.910 120.907 119.914 0.137 0.000 2.585 64 V HA 0.401 4.521 4.120 0.000 0.000 0.296 64 V C 0.328 176.508 176.094 0.144 0.000 1.035 64 V CA 0.088 62.489 62.300 0.168 0.000 1.084 64 V CB 0.966 32.930 31.823 0.235 0.000 0.953 64 V HN 0.448 nan 8.190 nan 0.000 0.483 65 S N 5.048 120.786 115.700 0.063 0.000 2.513 65 S HA 0.249 4.719 4.470 0.000 0.000 0.276 65 S C 0.782 175.310 174.600 -0.120 0.000 1.254 65 S CA -0.502 57.653 58.200 -0.074 0.000 1.053 65 S CB 0.951 63.981 63.200 -0.283 0.000 0.958 65 S HN 0.822 nan 8.310 nan 0.000 0.491 66 I N 6.017 126.482 120.570 -0.174 0.000 2.756 66 I HA -0.021 4.149 4.170 0.000 0.000 0.262 66 I C 1.473 177.437 176.117 -0.254 0.000 1.225 66 I CA 1.144 62.230 61.300 -0.357 0.000 1.472 66 I CB -0.155 37.622 38.000 -0.373 0.000 1.094 66 I HN 0.776 nan 8.210 nan 0.000 0.454 67 I N -1.124 119.328 120.570 -0.196 0.000 2.928 67 I HA -0.205 3.965 4.170 0.000 0.000 0.266 67 I C 2.034 178.107 176.117 -0.073 0.000 1.234 67 I CA 0.944 62.154 61.300 -0.151 0.000 1.483 67 I CB -0.914 36.971 38.000 -0.191 0.000 1.097 67 I HN 0.335 nan 8.210 nan 0.000 0.455 68 H N 0.708 119.717 119.070 -0.102 0.000 2.329 68 H HA -0.080 4.477 4.556 0.000 0.000 0.306 68 H C 2.470 177.789 175.328 -0.015 0.000 1.062 68 H CA 1.400 57.418 56.048 -0.051 0.000 1.364 68 H CB 0.271 30.006 29.762 -0.045 0.000 1.409 68 H HN 0.183 nan 8.280 nan 0.000 0.519 69 V N -0.200 119.733 119.914 0.032 0.000 2.332 69 V HA -0.279 3.841 4.120 0.000 0.000 0.248 69 V C 1.489 177.587 176.094 0.006 0.000 1.055 69 V CA 2.184 64.470 62.300 -0.023 0.000 1.038 69 V CB -0.815 30.793 31.823 -0.357 0.000 0.651 69 V HN 0.435 nan 8.190 nan 0.000 0.450 70 N N 0.917 119.591 118.700 -0.043 0.000 2.060 70 N HA -0.201 4.539 4.740 0.000 0.000 0.195 70 N C 2.043 177.591 175.510 0.064 0.000 1.028 70 N CA 1.906 54.974 53.050 0.031 0.000 0.861 70 N CB -0.284 38.214 38.487 0.018 0.000 1.029 70 N HN 0.543 nan 8.380 nan 0.000 0.428 71 S N -0.090 115.652 115.700 0.069 0.000 2.371 71 S HA -0.109 4.361 4.470 0.000 0.000 0.224 71 S C 1.660 176.325 174.600 0.108 0.000 1.029 71 S CA 0.436 58.674 58.200 0.063 0.000 0.978 71 S CB -0.360 62.881 63.200 0.068 0.000 0.833 71 S HN 0.424 nan 8.310 nan 0.000 0.466 72 Y N 2.198 122.504 120.300 0.010 0.000 2.181 72 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 72 Y C 1.890 177.795 175.900 0.009 0.000 1.146 72 Y CA 1.213 59.309 58.100 -0.006 0.000 1.164 72 Y CB -0.193 38.253 38.460 -0.024 0.000 0.982 72 Y HN 0.139 nan 8.280 nan 0.000 0.515 73 L N -1.023 120.111 121.223 -0.148 0.000 1.976 73 L HA -0.262 4.078 4.340 0.000 0.000 0.209 73 L C 2.380 179.211 176.870 -0.065 0.000 1.071 73 L CA 1.641 56.360 54.840 -0.202 0.000 0.746 73 L CB -1.076 40.963 42.059 -0.033 0.000 0.890 73 L HN 0.298 nan 8.230 nan 0.000 0.432 74 Y N 1.314 121.500 120.300 -0.190 0.000 2.139 74 Y HA -0.257 4.293 4.550 0.000 0.000 0.282 74 Y C 2.276 178.008 175.900 -0.280 0.000 1.179 74 Y CA 1.320 59.157 58.100 -0.438 0.000 1.161 74 Y CB -0.990 37.166 38.460 -0.505 0.000 0.970 74 Y HN 0.107 nan 8.280 nan 0.000 0.511 75 G N -0.480 108.377 108.800 0.096 0.000 2.480 75 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 75 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 75 G C 1.718 176.611 174.900 -0.011 0.000 1.200 75 G CA 1.272 46.395 45.100 0.040 0.000 0.782 75 G HN 0.611 nan 8.290 nan 0.000 0.554 76 A N -0.562 122.146 122.820 -0.186 0.000 2.238 76 A HA 0.492 4.812 4.320 0.000 0.000 0.208 76 A C 1.820 179.362 177.584 -0.068 0.000 1.177 76 A CA 0.292 52.210 52.037 -0.199 0.000 0.804 76 A CB -0.070 18.603 19.000 -0.545 0.000 0.823 76 A HN 0.351 nan 8.150 nan 0.000 0.482 77 L N -1.422 119.799 121.223 -0.002 0.000 2.959 77 L HA 0.181 4.521 4.340 0.000 0.000 0.259 77 L C 0.091 177.004 176.870 0.071 0.000 1.185 77 L CA -0.047 54.828 54.840 0.059 0.000 0.998 77 L CB 0.347 42.461 42.059 0.091 0.000 1.337 77 L HN 0.069 nan 8.230 nan 0.000 0.555 78 K N 1.010 121.452 120.400 0.071 0.000 3.165 78 K HA 0.059 4.379 4.320 0.000 0.000 0.259 78 K C -0.162 176.456 176.600 0.030 0.000 1.282 78 K CA -0.184 56.129 56.287 0.043 0.000 1.259 78 K CB -0.527 32.011 32.500 0.063 0.000 1.546 78 K HN 0.108 nan 8.250 nan 0.000 0.384 79 D N 0.614 121.030 120.400 0.027 0.000 2.540 79 D HA -0.097 4.543 4.640 0.000 0.000 0.237 79 D C 0.280 176.563 176.300 -0.029 0.000 1.181 79 D CA -0.139 53.891 54.000 0.049 0.000 1.119 79 D CB -0.215 40.662 40.800 0.128 0.000 1.119 79 D HN 0.319 nan 8.370 nan 0.000 0.498 80 I N 0.789 121.355 120.570 -0.006 0.000 2.908 80 I HA -0.091 4.079 4.170 0.000 0.000 0.291 80 I C 0.446 176.591 176.117 0.046 0.000 0.976 80 I CA 0.068 61.365 61.300 -0.006 0.000 2.557 80 I CB -0.388 37.626 38.000 0.023 0.000 1.609 80 I HN 0.174 nan 8.210 nan 0.000 1.132 81 R N 2.968 123.506 120.500 0.065 0.000 3.311 81 R HA 0.396 4.736 4.340 0.000 0.000 0.332 81 R C -0.234 176.118 176.300 0.086 0.000 1.317 81 R CA -0.217 55.972 56.100 0.150 0.000 1.192 81 R CB 0.359 30.853 30.300 0.323 0.000 1.454 81 R HN 0.549 nan 8.270 nan 0.000 0.605 82 G N 0.817 109.563 108.800 -0.090 0.000 2.753 82 G HA2 0.323 4.283 3.960 0.000 0.000 0.297 82 G HA3 0.323 4.283 3.960 0.000 0.000 0.297 82 G C -1.581 173.229 174.900 -0.151 0.000 1.430 82 G CA -0.655 44.117 45.100 -0.547 0.000 1.040 82 G HN 0.033 nan 8.290 nan 0.000 0.530 83 K N 1.660 122.118 120.400 0.097 0.000 2.307 83 K HA 0.470 4.790 4.320 0.000 0.000 0.263 83 K C 0.161 176.996 176.600 0.392 0.000 0.973 83 K CA -0.524 55.906 56.287 0.239 0.000 0.846 83 K CB 1.974 34.561 32.500 0.144 0.000 1.100 83 K HN 0.361 nan 8.250 nan 0.000 0.438 84 L N 4.409 125.819 121.223 0.312 0.000 2.477 84 L HA -0.009 4.331 4.340 0.000 0.000 0.272 84 L C 1.148 178.058 176.870 0.067 0.000 1.157 84 L CA 0.029 54.959 54.840 0.150 0.000 0.889 84 L CB 0.432 42.572 42.059 0.136 0.000 1.158 84 L HN 0.829 nan 8.230 nan 0.000 0.473 85 D N 2.483 122.878 120.400 -0.008 0.000 2.194 85 D HA -0.052 4.588 4.640 0.000 0.000 0.204 85 D C 0.461 176.740 176.300 -0.035 0.000 0.964 85 D CA 0.957 54.945 54.000 -0.020 0.000 0.846 85 D CB 0.555 41.328 40.800 -0.046 0.000 0.962 85 D HN 0.489 nan 8.370 nan 0.000 0.490 86 K N -0.032 120.326 120.400 -0.069 0.000 2.263 86 K HA 0.260 4.580 4.320 0.000 0.000 0.249 86 K C -0.701 175.879 176.600 -0.034 0.000 1.076 86 K CA -0.917 55.335 56.287 -0.058 0.000 0.884 86 K CB 1.350 33.795 32.500 -0.092 0.000 1.394 86 K HN -0.183 nan 8.250 nan 0.000 0.476 87 D N 0.101 120.494 120.400 -0.011 0.000 2.357 87 D HA 0.070 4.710 4.640 0.000 0.000 0.242 87 D C -0.854 175.504 176.300 0.096 0.000 1.153 87 D CA 0.480 54.507 54.000 0.044 0.000 0.918 87 D CB 0.592 41.412 40.800 0.034 0.000 1.181 87 D HN 0.220 nan 8.370 nan 0.000 0.435 88 W N 1.314 122.575 121.300 -0.065 0.000 2.756 88 W HA 0.315 4.975 4.660 0.000 0.000 0.333 88 W C -1.069 175.390 176.519 -0.099 0.000 1.025 88 W CA -0.741 56.550 57.345 -0.090 0.000 1.246 88 W CB 0.856 30.262 29.460 -0.090 0.000 1.358 88 W HN 0.054 nan 8.180 nan 0.000 0.444 89 S N 1.982 117.816 115.700 0.222 0.000 2.697 89 S HA 0.810 5.280 4.470 0.000 0.000 0.289 89 S C -1.169 173.360 174.600 -0.118 0.000 1.149 89 S CA -0.701 57.478 58.200 -0.035 0.000 0.850 89 S CB 2.256 65.441 63.200 -0.024 0.000 1.151 89 S HN 0.239 nan 8.310 nan 0.000 0.491 90 S N 0.154 115.730 115.700 -0.206 0.000 2.574 90 S HA 0.373 4.843 4.470 0.000 0.000 0.331 90 S C -1.264 173.260 174.600 -0.127 0.000 0.901 90 S CA -0.622 57.441 58.200 -0.230 0.000 0.834 90 S CB -0.557 62.455 63.200 -0.314 0.000 1.102 90 S HN 0.864 nan 8.310 nan 0.000 0.473 91 F N 2.858 122.730 119.950 -0.130 0.000 3.093 91 F HA -0.206 4.321 4.527 0.000 0.000 0.287 91 F C 1.663 177.355 175.800 -0.180 0.000 0.882 91 F CA 1.654 59.591 58.000 -0.104 0.000 1.063 91 F CB -1.534 37.400 39.000 -0.110 0.000 1.097 91 F HN 1.450 nan 8.300 nan 0.000 0.604 92 G N -0.749 108.025 108.800 -0.043 0.000 3.079 92 G HA2 -0.357 3.603 3.960 0.000 0.000 0.214 92 G HA3 -0.357 3.603 3.960 0.000 0.000 0.214 92 G C 0.148 174.988 174.900 -0.099 0.000 1.335 92 G CA -0.309 44.762 45.100 -0.047 0.000 0.822 92 G HN 0.339 nan 8.290 nan 0.000 0.545 93 I N 2.699 123.164 120.570 -0.175 0.000 3.045 93 I HA 0.046 4.216 4.170 0.000 0.000 0.306 93 I C 0.657 176.671 176.117 -0.171 0.000 1.232 93 I CA 0.577 61.772 61.300 -0.175 0.000 1.415 93 I CB -0.100 37.767 38.000 -0.222 0.000 1.364 93 I HN 0.389 nan 8.210 nan 0.000 0.538 94 N N 6.425 125.056 118.700 -0.115 0.000 2.645 94 N HA 0.319 5.059 4.740 0.000 0.000 0.233 94 N C 1.251 176.693 175.510 -0.114 0.000 1.058 94 N CA -0.248 52.742 53.050 -0.100 0.000 0.942 94 N CB 0.452 38.910 38.487 -0.049 0.000 1.210 94 N HN 0.539 nan 8.380 nan 0.000 0.512 95 I N 0.493 120.939 120.570 -0.206 0.000 2.127 95 I HA -0.063 4.107 4.170 0.000 0.000 0.241 95 I C 1.478 177.558 176.117 -0.063 0.000 1.075 95 I CA 0.990 62.148 61.300 -0.236 0.000 1.334 95 I CB -0.171 37.462 38.000 -0.612 0.000 1.040 95 I HN 0.499 nan 8.210 nan 0.000 0.405 96 G N -0.586 108.231 108.800 0.028 0.000 2.706 96 G HA2 0.557 4.518 3.960 0.000 0.000 0.307 96 G HA3 0.557 4.518 3.960 0.000 0.000 0.307 96 G C -1.488 173.472 174.900 0.101 0.000 1.307 96 G CA -0.444 44.714 45.100 0.098 0.000 0.790 96 G HN -0.054 nan 8.290 nan 0.000 0.503 97 K N -0.681 119.781 120.400 0.103 0.000 2.542 97 K HA 0.612 4.932 4.320 0.000 0.000 0.259 97 K C -0.064 176.582 176.600 0.076 0.000 0.932 97 K CA -0.538 55.796 56.287 0.080 0.000 0.820 97 K CB 2.428 34.959 32.500 0.052 0.000 1.345 97 K HN 0.989 nan 8.250 nan 0.000 0.432 98 A N 1.065 123.920 122.820 0.058 0.000 2.624 98 A HA 0.297 4.617 4.320 0.000 0.000 0.231 98 A C 1.261 178.876 177.584 0.052 0.000 1.034 98 A CA 1.808 53.873 52.037 0.047 0.000 0.754 98 A CB -0.764 18.250 19.000 0.023 0.000 0.953 98 A HN 1.121 nan 8.150 nan 0.000 0.509 99 G N 1.215 110.050 108.800 0.058 0.000 2.320 99 G HA2 -0.259 3.701 3.960 0.000 0.000 0.242 99 G HA3 -0.259 3.701 3.960 0.000 0.000 0.242 99 G C 0.374 175.322 174.900 0.081 0.000 1.033 99 G CA 0.583 45.719 45.100 0.061 0.000 0.620 99 G HN 1.046 nan 8.290 nan 0.000 0.517 100 D N 0.929 121.385 120.400 0.093 0.000 2.383 100 D HA 0.359 4.999 4.640 0.000 0.000 0.233 100 D C 0.149 176.527 176.300 0.131 0.000 1.233 100 D CA 1.258 55.322 54.000 0.106 0.000 0.881 100 D CB 0.572 41.444 40.800 0.119 0.000 1.212 100 D HN 0.137 nan 8.370 nan 0.000 0.467 101 T N 1.390 116.014 114.554 0.118 0.000 2.792 101 T HA 0.583 4.933 4.350 0.000 0.000 0.280 101 T C -0.209 174.575 174.700 0.140 0.000 0.990 101 T CA -0.606 61.567 62.100 0.121 0.000 0.960 101 T CB 0.313 69.232 68.868 0.085 0.000 0.939 101 T HN 0.304 nan 8.240 nan 0.000 0.439 102 I N 0.713 121.394 120.570 0.185 0.000 2.865 102 I HA 0.981 5.151 4.170 0.000 0.000 0.302 102 I C -0.012 176.253 176.117 0.247 0.000 1.140 102 I CA -1.189 60.245 61.300 0.224 0.000 1.021 102 I CB 2.307 40.510 38.000 0.338 0.000 1.233 102 I HN 0.677 nan 8.210 nan 0.000 0.427 103 G N 2.806 111.682 108.800 0.127 0.000 2.600 103 G HA2 0.547 4.507 3.960 0.000 0.000 0.303 103 G HA3 0.547 4.507 3.960 0.000 0.000 0.303 103 G C 0.505 175.148 174.900 -0.428 0.000 1.253 103 G CA -0.983 44.030 45.100 -0.146 0.000 0.974 103 G HN 0.768 nan 8.290 nan 0.000 0.483 104 I N -0.599 119.276 120.570 -1.158 0.000 2.091 104 I HA -0.279 3.891 4.170 0.000 0.000 0.240 104 I C 1.918 177.599 176.117 -0.727 0.000 1.046 104 I CA 1.858 62.426 61.300 -1.221 0.000 1.306 104 I CB -0.262 36.879 38.000 -1.432 0.000 1.018 104 I HN 0.359 nan 8.210 nan 0.000 0.404 105 F N 0.754 120.470 119.950 -0.390 0.000 2.769 105 F HA -0.017 4.510 4.527 0.000 0.000 0.304 105 F C 0.984 176.656 175.800 -0.214 0.000 1.158 105 F CA 0.154 57.956 58.000 -0.331 0.000 1.398 105 F CB -0.541 38.160 39.000 -0.498 0.000 1.094 105 F HN 0.038 nan 8.300 nan 0.000 0.553 106 D N 1.119 121.486 120.400 -0.056 0.000 2.644 106 D HA 0.066 4.706 4.640 0.000 0.000 0.252 106 D C 0.198 176.457 176.300 -0.068 0.000 1.254 106 D CA 0.653 54.636 54.000 -0.028 0.000 0.884 106 D CB -0.069 40.740 40.800 0.015 0.000 1.034 106 D HN 0.243 nan 8.370 nan 0.000 0.473 107 L N -0.818 120.352 121.223 -0.089 0.000 2.861 107 L HA 0.115 4.455 4.340 0.000 0.000 0.290 107 L C -0.285 176.504 176.870 -0.135 0.000 1.346 107 L CA -0.435 54.320 54.840 -0.141 0.000 0.779 107 L CB 0.942 42.864 42.059 -0.229 0.000 1.143 107 L HN -0.191 nan 8.230 nan 0.000 0.548 108 V N -0.818 119.050 119.914 -0.077 0.000 6.358 108 V HA -0.203 3.917 4.120 0.000 0.000 0.342 108 V C 0.433 176.481 176.094 -0.078 0.000 0.475 108 V CA 0.794 63.049 62.300 -0.075 0.000 0.971 108 V CB -1.756 30.012 31.823 -0.091 0.000 0.978 108 V HN 0.634 nan 8.190 nan 0.000 0.642 109 S N 3.283 118.963 115.700 -0.032 0.000 2.499 109 S HA 0.775 5.245 4.470 0.000 0.000 0.275 109 S C -0.089 174.500 174.600 -0.019 0.000 1.257 109 S CA -0.426 57.767 58.200 -0.012 0.000 1.050 109 S CB 0.603 63.846 63.200 0.073 0.000 0.937 109 S HN 0.543 nan 8.310 nan 0.000 0.490 110 L N 4.009 125.197 121.223 -0.058 0.000 2.260 110 L HA 0.736 5.076 4.340 0.000 0.000 0.265 110 L C -0.319 176.607 176.870 0.092 0.000 1.015 110 L CA -1.203 53.641 54.840 0.006 0.000 0.826 110 L CB 1.621 43.675 42.059 -0.009 0.000 1.373 110 L HN 0.525 nan 8.230 nan 0.000 0.450 111 K N -0.338 120.154 120.400 0.153 0.000 2.508 111 K HA 0.873 5.193 4.320 0.000 0.000 0.260 111 K C -0.962 175.709 176.600 0.117 0.000 0.949 111 K CA -0.640 55.723 56.287 0.127 0.000 0.834 111 K CB 2.744 35.258 32.500 0.023 0.000 1.365 111 K HN 0.721 nan 8.250 nan 0.000 0.437 112 A N 1.055 123.902 122.820 0.045 0.000 4.642 112 A HA 0.551 4.871 4.320 0.000 0.000 0.248 112 A C -1.047 176.500 177.584 -0.062 0.000 0.987 112 A CA -0.851 51.161 52.037 -0.043 0.000 0.622 112 A CB -0.043 18.847 19.000 -0.182 0.000 1.769 112 A HN 0.580 nan 8.150 nan 0.000 0.864 113 L N 0.940 122.105 121.223 -0.096 0.000 2.637 113 L HA -0.166 4.174 4.340 0.000 0.000 0.323 113 L C 0.470 177.302 176.870 -0.064 0.000 1.289 113 L CA 0.354 55.145 54.840 -0.081 0.000 0.847 113 L CB -0.313 41.689 42.059 -0.095 0.000 1.070 113 L HN 0.731 nan 8.230 nan 0.000 0.548 114 D N 0.731 121.096 120.400 -0.058 0.000 2.567 114 D HA 0.108 4.748 4.640 0.000 0.000 0.272 114 D C 0.686 176.953 176.300 -0.055 0.000 1.208 114 D CA 0.470 54.441 54.000 -0.049 0.000 1.046 114 D CB -0.620 40.155 40.800 -0.041 0.000 0.949 114 D HN 0.701 nan 8.370 nan 0.000 0.264 115 G N 0.904 109.674 108.800 -0.051 0.000 2.721 115 G HA2 0.172 4.132 3.960 0.000 0.000 0.291 115 G HA3 0.172 4.132 3.960 0.000 0.000 0.291 115 G C 0.543 175.398 174.900 -0.076 0.000 0.451 115 G CA 0.524 45.591 45.100 -0.054 0.000 1.150 115 G HN 0.241 nan 8.290 nan 0.000 0.217 116 V N 2.397 122.265 119.914 -0.077 0.000 3.262 116 V HA 0.656 4.776 4.120 0.000 0.000 0.313 116 V C 1.359 177.376 176.094 -0.129 0.000 1.070 116 V CA -1.231 60.996 62.300 -0.122 0.000 1.049 116 V CB 0.995 32.769 31.823 -0.081 0.000 1.157 116 V HN 0.522 nan 8.190 nan 0.000 0.454 117 L N 0.112 121.210 121.223 -0.209 0.000 2.606 117 L HA 0.334 4.674 4.340 0.000 0.000 0.148 117 L C -1.496 175.306 176.870 -0.113 0.000 1.534 117 L CA -0.949 53.794 54.840 -0.161 0.000 2.847 117 L CB -1.536 40.396 42.059 -0.212 0.000 2.929 117 L HN 0.475 nan 8.230 nan 0.000 0.814 118 P HA 0.006 nan 4.420 nan 0.000 0.266 118 P C -1.167 176.069 177.300 -0.107 0.000 1.193 118 P CA 0.157 63.209 63.100 -0.080 0.000 0.770 118 P CB 0.161 31.863 31.700 0.002 0.000 0.836 119 D N 0.207 120.649 120.400 0.071 0.000 2.478 119 D HA 0.322 4.963 4.640 0.000 0.000 0.263 119 D C 1.056 177.507 176.300 0.251 0.000 1.153 119 D CA -0.004 54.076 54.000 0.134 0.000 1.038 119 D CB 0.595 41.435 40.800 0.068 0.000 1.120 119 D HN 0.507 nan 8.370 nan 0.000 0.564 120 G N -0.316 108.588 108.800 0.173 0.000 2.686 120 G HA2 -0.280 3.681 3.960 0.000 0.000 0.329 120 G HA3 -0.280 3.681 3.960 0.000 0.000 0.329 120 G C -0.086 174.830 174.900 0.027 0.000 1.187 120 G CA 1.376 46.531 45.100 0.091 0.000 0.965 120 G HN 1.212 nan 8.290 nan 0.000 0.549 121 V N -1.175 118.714 119.914 -0.042 0.000 2.439 121 V HA 0.661 4.781 4.120 0.000 0.000 0.277 121 V C 0.437 176.424 176.094 -0.178 0.000 1.008 121 V CA 0.345 62.525 62.300 -0.199 0.000 0.846 121 V CB 1.274 33.015 31.823 -0.137 0.000 1.031 121 V HN 1.212 nan 8.190 nan 0.000 0.441 122 S N 4.067 119.589 115.700 -0.297 0.000 4.085 122 S HA 0.289 4.760 4.470 0.000 0.000 0.189 122 S C 0.032 174.562 174.600 -0.117 0.000 1.392 122 S CA 0.500 58.651 58.200 -0.081 0.000 0.972 122 S CB -1.155 62.151 63.200 0.177 0.000 1.482 122 S HN 1.337 nan 8.310 nan 0.000 0.446 123 D N 0.838 121.175 120.400 -0.104 0.000 5.589 123 D HA -0.140 4.500 4.640 0.000 0.000 0.228 123 D C 0.143 176.379 176.300 -0.107 0.000 1.675 123 D CA 0.686 54.627 54.000 -0.097 0.000 1.397 123 D CB -0.967 39.768 40.800 -0.108 0.000 0.554 123 D HN 0.363 nan 8.370 nan 0.000 0.288 124 A N 3.023 125.797 122.820 -0.077 0.000 2.251 124 A HA 0.272 4.592 4.320 0.000 0.000 0.209 124 A C 2.069 179.634 177.584 -0.032 0.000 1.187 124 A CA 1.145 53.142 52.037 -0.067 0.000 0.823 124 A CB -0.263 18.705 19.000 -0.053 0.000 0.846 124 A HN 0.984 nan 8.150 nan 0.000 0.486 125 S N -0.193 115.495 115.700 -0.019 0.000 2.406 125 S HA -0.028 4.442 4.470 0.000 0.000 0.228 125 S C 1.195 175.838 174.600 0.071 0.000 1.020 125 S CA 0.402 58.611 58.200 0.016 0.000 0.965 125 S CB -0.327 62.874 63.200 0.002 0.000 0.798 125 S HN 0.459 nan 8.310 nan 0.000 0.488 126 R N 2.626 123.196 120.500 0.116 0.000 2.489 126 R HA 0.408 4.748 4.340 0.000 0.000 0.287 126 R C 0.155 176.497 176.300 0.069 0.000 1.053 126 R CA 0.348 56.553 56.100 0.175 0.000 1.036 126 R CB 0.005 30.469 30.300 0.273 0.000 0.966 126 R HN 0.268 nan 8.270 nan 0.000 0.432 127 T N 1.079 115.679 114.554 0.077 0.000 2.893 127 T HA 0.201 4.551 4.350 0.000 0.000 0.279 127 T C 0.483 175.220 174.700 0.061 0.000 0.991 127 T CA -0.477 61.660 62.100 0.061 0.000 0.950 127 T CB 1.007 69.918 68.868 0.072 0.000 1.223 127 T HN 0.560 nan 8.240 nan 0.000 0.585 128 S N 1.247 116.988 115.700 0.068 0.000 2.894 128 S HA 0.201 4.671 4.470 0.000 0.000 0.231 128 S C 0.983 175.657 174.600 0.124 0.000 0.971 128 S CA 0.128 58.377 58.200 0.082 0.000 1.005 128 S CB -1.142 62.103 63.200 0.074 0.000 0.799 128 S HN 0.750 nan 8.310 nan 0.000 0.527 129 A N 1.275 124.193 122.820 0.164 0.000 3.029 129 A HA 0.134 4.454 4.320 0.000 0.000 0.256 129 A C 0.918 178.631 177.584 0.215 0.000 1.913 129 A CA 0.101 52.327 52.037 0.315 0.000 1.493 129 A CB -0.468 18.816 19.000 0.473 0.000 0.918 129 A HN 0.532 nan 8.150 nan 0.000 0.616 130 D N -0.556 119.918 120.400 0.124 0.000 3.051 130 D HA -0.060 4.580 4.640 0.000 0.000 0.216 130 D C 1.501 177.830 176.300 0.048 0.000 1.454 130 D CA 0.306 54.323 54.000 0.029 0.000 1.400 130 D CB -0.054 40.807 40.800 0.102 0.000 0.975 130 D HN 0.174 nan 8.370 nan 0.000 0.212 131 D N 0.195 120.662 120.400 0.110 0.000 2.280 131 D HA -0.222 4.418 4.640 0.000 0.000 0.206 131 D C 1.383 177.873 176.300 0.316 0.000 0.988 131 D CA 0.924 55.039 54.000 0.192 0.000 0.886 131 D CB 0.168 41.078 40.800 0.183 0.000 0.914 131 D HN 0.154 nan 8.370 nan 0.000 0.473 132 K N -0.205 120.361 120.400 0.278 0.000 2.032 132 K HA -0.143 4.177 4.320 0.000 0.000 0.209 132 K C 1.974 178.878 176.600 0.507 0.000 1.048 132 K CA 1.752 58.258 56.287 0.364 0.000 0.927 132 K CB -0.243 32.511 32.500 0.423 0.000 0.712 132 K HN 0.582 nan 8.250 nan 0.000 0.441 133 W N -2.397 119.046 121.300 0.238 0.000 2.060 133 W HA 0.108 4.768 4.660 0.000 0.000 0.163 133 W C 1.038 177.693 176.519 0.227 0.000 0.806 133 W CA -0.353 57.138 57.345 0.242 0.000 0.984 133 W CB -0.612 28.944 29.460 0.161 0.000 0.693 133 W HN -0.226 nan 8.180 nan 0.000 0.664 134 L N 2.536 123.256 121.223 -0.838 0.000 2.012 134 L HA -0.067 4.273 4.340 0.000 0.000 0.210 134 L C -0.385 176.427 176.870 -0.096 0.000 1.073 134 L CA 2.538 56.932 54.840 -0.743 0.000 0.748 134 L CB -1.963 39.732 42.059 -0.608 0.000 0.891 134 L HN -0.175 nan 8.230 nan 0.000 0.431 135 P HA -0.220 nan 4.420 nan 0.000 0.213 135 P C 2.060 179.280 177.300 -0.134 0.000 1.170 135 P CA 1.272 64.230 63.100 -0.237 0.000 0.898 135 P CB -0.131 31.241 31.700 -0.546 0.000 0.787 136 L N -2.041 119.103 121.223 -0.131 0.000 2.103 136 L HA -0.277 4.063 4.340 0.000 0.000 0.215 136 L C 2.483 179.527 176.870 0.291 0.000 1.080 136 L CA 1.769 56.726 54.840 0.194 0.000 0.764 136 L CB -0.658 41.747 42.059 0.576 0.000 0.890 136 L HN -0.044 nan 8.230 nan 0.000 0.435 137 Y N -0.281 120.147 120.300 0.213 0.000 2.220 137 Y HA -0.213 4.337 4.550 0.000 0.000 0.291 137 Y C 2.258 178.342 175.900 0.306 0.000 1.129 137 Y CA 1.684 59.944 58.100 0.267 0.000 1.161 137 Y CB -0.000 38.642 38.460 0.303 0.000 0.997 137 Y HN 0.094 nan 8.280 nan 0.000 0.522 138 L N -0.423 121.125 121.223 0.542 0.000 2.046 138 L HA -0.245 4.095 4.340 0.000 0.000 0.208 138 L C 2.345 179.558 176.870 0.571 0.000 1.077 138 L CA 1.209 56.417 54.840 0.614 0.000 0.747 138 L CB -0.629 41.693 42.059 0.438 0.000 0.896 138 L HN 0.304 nan 8.230 nan 0.000 0.432 139 L N -0.556 120.881 121.223 0.357 0.000 2.027 139 L HA -0.115 4.225 4.340 0.000 0.000 0.206 139 L C 2.736 179.817 176.870 0.352 0.000 1.074 139 L CA 1.350 56.374 54.840 0.307 0.000 0.745 139 L CB -1.243 40.904 42.059 0.147 0.000 0.898 139 L HN 0.311 nan 8.230 nan 0.000 0.433 140 G N 0.608 109.588 108.800 0.300 0.000 2.547 140 G HA2 -0.300 3.660 3.960 0.000 0.000 0.221 140 G HA3 -0.300 3.660 3.960 0.000 0.000 0.221 140 G C 1.570 176.605 174.900 0.225 0.000 1.140 140 G CA 1.161 46.426 45.100 0.276 0.000 0.760 140 G HN 0.301 nan 8.290 nan 0.000 0.583 141 L N -0.986 120.359 121.223 0.204 0.000 2.127 141 L HA -0.139 4.201 4.340 0.000 0.000 0.211 141 L C 2.544 179.398 176.870 -0.026 0.000 1.089 141 L CA 1.445 56.322 54.840 0.061 0.000 0.757 141 L CB -0.664 41.455 42.059 0.100 0.000 0.899 141 L HN 0.390 nan 8.230 nan 0.000 0.434 142 Y N 1.164 121.553 120.300 0.148 0.000 2.151 142 Y HA -0.372 4.178 4.550 0.000 0.000 0.284 142 Y C 2.988 178.910 175.900 0.036 0.000 1.166 142 Y CA 1.830 60.024 58.100 0.156 0.000 1.163 142 Y CB -0.048 38.521 38.460 0.181 0.000 0.974 142 Y HN 0.049 nan 8.280 nan 0.000 0.511 143 R N -0.135 120.330 120.500 -0.058 0.000 2.075 143 R HA -0.136 4.205 4.340 0.000 0.000 0.232 143 R C 1.870 178.113 176.300 -0.096 0.000 1.126 143 R CA 1.884 57.896 56.100 -0.147 0.000 0.963 143 R CB -0.439 29.874 30.300 0.023 0.000 0.858 143 R HN 0.340 nan 8.270 nan 0.000 0.435 144 V N 0.208 120.111 119.914 -0.018 0.000 2.626 144 V HA -0.057 4.063 4.120 0.000 0.000 0.252 144 V C 2.301 178.362 176.094 -0.055 0.000 1.067 144 V CA 1.701 64.026 62.300 0.041 0.000 1.081 144 V CB -0.731 31.180 31.823 0.146 0.000 0.686 144 V HN 0.610 nan 8.190 nan 0.000 0.468 145 G N -0.246 108.418 108.800 -0.227 0.000 2.421 145 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 145 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 145 G C 1.753 176.557 174.900 -0.160 0.000 1.143 145 G CA 0.203 45.144 45.100 -0.264 0.000 0.784 145 G HN 0.398 nan 8.290 nan 0.000 0.541 146 R N -0.307 120.083 120.500 -0.182 0.000 2.189 146 R HA 0.011 4.351 4.340 0.000 0.000 0.223 146 R C 1.030 177.280 176.300 -0.082 0.000 1.092 146 R CA 0.848 56.855 56.100 -0.154 0.000 0.989 146 R CB -0.104 30.052 30.300 -0.240 0.000 0.876 146 R HN 0.330 nan 8.270 nan 0.000 0.457 147 T N -1.224 113.298 114.554 -0.053 0.000 2.867 147 T HA 0.128 4.478 4.350 0.000 0.000 0.282 147 T C 0.720 175.405 174.700 -0.024 0.000 1.000 147 T CA -0.546 61.549 62.100 -0.009 0.000 1.042 147 T CB 2.127 71.021 68.868 0.044 0.000 0.973 147 T HN 0.065 nan 8.240 nan 0.000 0.465 148 Q N 1.912 121.704 119.800 -0.013 0.000 2.339 148 Q HA 0.158 4.498 4.340 0.000 0.000 0.205 148 Q C 0.737 176.745 176.000 0.013 0.000 0.925 148 Q CA 0.384 56.164 55.803 -0.038 0.000 0.898 148 Q CB 0.201 28.928 28.738 -0.018 0.000 1.013 148 Q HN 0.689 nan 8.270 nan 0.000 0.504 149 M N -0.154 119.498 119.600 0.086 0.000 2.288 149 M HA 0.275 4.755 4.480 0.000 0.000 0.334 149 M C -2.168 174.293 176.300 0.268 0.000 1.150 149 M CA -2.144 53.236 55.300 0.133 0.000 1.118 149 M CB -0.645 32.006 32.600 0.086 0.000 1.501 149 M HN -0.291 nan 8.290 nan 0.000 0.462 150 P HA -0.189 nan 4.420 nan 0.000 0.223 150 P C 1.110 178.439 177.300 0.049 0.000 1.140 150 P CA 1.266 64.471 63.100 0.176 0.000 0.783 150 P CB -0.191 31.558 31.700 0.082 0.000 0.759 151 E N -0.567 119.689 120.200 0.093 0.000 2.409 151 E HA -0.195 4.155 4.350 0.000 0.000 0.198 151 E C 1.584 178.226 176.600 0.070 0.000 1.024 151 E CA 0.610 57.042 56.400 0.052 0.000 0.861 151 E CB -0.258 29.477 29.700 0.058 0.000 0.788 151 E HN 0.401 nan 8.360 nan 0.000 0.521 152 Y N -0.067 120.254 120.300 0.035 0.000 2.109 152 Y HA -0.061 4.489 4.550 0.000 0.000 0.285 152 Y C 2.174 178.113 175.900 0.065 0.000 1.131 152 Y CA 1.271 59.399 58.100 0.047 0.000 1.121 152 Y CB -0.754 37.735 38.460 0.049 0.000 0.987 152 Y HN -0.166 nan 8.280 nan 0.000 0.495 153 R N 0.562 120.530 120.500 -0.886 0.000 2.357 153 R HA -0.041 4.299 4.340 0.000 0.000 0.202 153 R C 1.757 177.923 176.300 -0.222 0.000 1.047 153 R CA 0.598 56.352 56.100 -0.578 0.000 1.034 153 R CB -0.183 29.686 30.300 -0.719 0.000 0.875 153 R HN 0.280 nan 8.270 nan 0.000 0.473 154 K N 0.582 120.896 120.400 -0.143 0.000 2.005 154 K HA -0.010 4.310 4.320 0.000 0.000 0.206 154 K C 1.302 177.914 176.600 0.020 0.000 1.044 154 K CA 1.571 57.833 56.287 -0.043 0.000 0.942 154 K CB 0.122 32.612 32.500 -0.017 0.000 0.727 154 K HN 0.008 nan 8.250 nan 0.000 0.439 155 K N 0.432 120.868 120.400 0.060 0.000 2.209 155 K HA -0.119 4.201 4.320 0.000 0.000 0.204 155 K C 2.133 178.824 176.600 0.152 0.000 1.048 155 K CA 1.043 57.411 56.287 0.136 0.000 0.940 155 K CB -0.163 32.425 32.500 0.146 0.000 0.729 155 K HN 0.105 nan 8.250 nan 0.000 0.451 156 L N 0.722 122.001 121.223 0.094 0.000 2.023 156 L HA -0.148 4.192 4.340 0.000 0.000 0.205 156 L C 2.466 179.367 176.870 0.052 0.000 1.073 156 L CA 1.141 56.032 54.840 0.085 0.000 0.745 156 L CB -0.111 42.004 42.059 0.094 0.000 0.900 156 L HN 0.229 nan 8.230 nan 0.000 0.435 157 M N -0.373 119.243 119.600 0.027 0.000 2.082 157 M HA -0.319 4.161 4.480 0.000 0.000 0.258 157 M C 1.748 178.065 176.300 0.029 0.000 1.071 157 M CA 2.493 57.805 55.300 0.019 0.000 1.103 157 M CB -0.866 31.732 32.600 -0.003 0.000 1.307 157 M HN 0.286 nan 8.290 nan 0.000 0.409 158 D N 0.101 120.532 120.400 0.052 0.000 2.106 158 D HA -0.136 4.504 4.640 0.000 0.000 0.191 158 D C 1.740 178.051 176.300 0.019 0.000 0.997 158 D CA 1.655 55.702 54.000 0.078 0.000 0.834 158 D CB -0.459 40.432 40.800 0.150 0.000 0.956 158 D HN 0.511 nan 8.370 nan 0.000 0.448 159 G N -0.005 108.799 108.800 0.008 0.000 3.094 159 G HA2 0.111 4.072 3.960 0.000 0.000 0.208 159 G HA3 0.111 4.072 3.960 0.000 0.000 0.208 159 G C 0.906 175.644 174.900 -0.271 0.000 1.189 159 G CA 0.302 45.199 45.100 -0.337 0.000 0.856 159 G HN 0.292 nan 8.290 nan 0.000 0.510 160 L N -2.923 118.242 121.223 -0.096 0.000 3.086 160 L HA 0.351 4.691 4.340 0.000 0.000 0.274 160 L C 1.738 178.625 176.870 0.029 0.000 1.184 160 L CA 0.938 55.787 54.840 0.016 0.000 1.002 160 L CB -0.101 42.026 42.059 0.113 0.000 1.383 160 L HN -0.036 nan 8.230 nan 0.000 0.582 161 T N -4.458 110.086 114.554 -0.016 0.000 3.100 161 T HA 0.152 4.502 4.350 0.000 0.000 0.253 161 T C 1.217 175.917 174.700 -0.001 0.000 1.118 161 T CA 0.563 62.664 62.100 0.001 0.000 1.058 161 T CB -0.634 68.239 68.868 0.008 0.000 0.953 161 T HN 0.458 nan 8.240 nan 0.000 0.515 162 N N 1.042 119.724 118.700 -0.030 0.000 2.422 162 N HA 0.008 4.748 4.740 0.000 0.000 0.181 162 N C 1.444 177.000 175.510 0.076 0.000 1.080 162 N CA 0.448 53.500 53.050 0.003 0.000 0.893 162 N CB 0.125 38.571 38.487 -0.070 0.000 0.973 162 N HN 0.417 nan 8.380 nan 0.000 0.456 163 Q N 0.421 120.283 119.800 0.103 0.000 2.204 163 Q HA 0.136 4.476 4.340 0.000 0.000 0.198 163 Q C 1.991 178.002 176.000 0.019 0.000 0.946 163 Q CA 0.698 56.602 55.803 0.167 0.000 0.859 163 Q CB -0.341 28.575 28.738 0.296 0.000 0.946 163 Q HN 0.290 nan 8.270 nan 0.000 0.474 164 C N 1.037 120.327 119.300 -0.016 0.000 2.466 164 C HA -0.012 4.448 4.460 0.000 0.000 0.283 164 C C 2.061 177.027 174.990 -0.040 0.000 1.472 164 C CA -0.084 58.895 59.018 -0.065 0.000 1.765 164 C CB -0.798 26.917 27.740 -0.042 0.000 1.724 164 C HN 0.449 nan 8.230 nan 0.000 0.560 165 K N 0.306 120.704 120.400 -0.004 0.000 2.081 165 K HA -0.275 4.045 4.320 0.000 0.000 0.222 165 K C 1.835 178.428 176.600 -0.012 0.000 1.055 165 K CA 2.284 58.574 56.287 0.006 0.000 0.954 165 K CB -0.150 32.369 32.500 0.031 0.000 0.732 165 K HN 0.491 nan 8.250 nan 0.000 0.458 166 M N -3.209 116.375 119.600 -0.027 0.000 2.274 166 M HA 0.130 4.611 4.480 0.000 0.000 0.214 166 M C 1.243 177.493 176.300 -0.084 0.000 1.526 166 M CA -0.084 55.202 55.300 -0.023 0.000 1.043 166 M CB 0.385 33.005 32.600 0.034 0.000 1.505 166 M HN -0.023 nan 8.290 nan 0.000 0.561 167 I N 1.326 121.774 120.570 -0.203 0.000 2.235 167 I HA -0.084 4.086 4.170 0.000 0.000 0.241 167 I C 0.563 176.485 176.117 -0.326 0.000 1.085 167 I CA 1.599 62.672 61.300 -0.379 0.000 1.378 167 I CB -0.160 37.237 38.000 -1.005 0.000 1.076 167 I HN 0.481 nan 8.210 nan 0.000 0.415 168 N N -1.792 116.718 118.700 -0.317 0.000 3.005 168 N HA -0.154 4.586 4.740 0.000 0.000 0.170 168 N C 0.364 175.770 175.510 -0.173 0.000 1.356 168 N CA 0.887 53.825 53.050 -0.188 0.000 1.242 168 N CB -0.882 37.532 38.487 -0.122 0.000 1.010 168 N HN 0.309 nan 8.380 nan 0.000 0.597 169 E N 0.705 120.745 120.200 -0.267 0.000 2.266 169 E HA 0.455 4.805 4.350 0.000 0.000 0.277 169 E C 0.761 177.303 176.600 -0.097 0.000 1.018 169 E CA -0.052 56.258 56.400 -0.149 0.000 0.840 169 E CB 1.398 31.023 29.700 -0.125 0.000 1.082 169 E HN 0.259 nan 8.360 nan 0.000 0.395 170 Q N 2.954 122.795 119.800 0.069 0.000 2.274 170 Q HA 0.289 4.629 4.340 0.000 0.000 0.198 170 Q C -0.584 175.620 176.000 0.340 0.000 0.955 170 Q CA 0.360 56.257 55.803 0.156 0.000 0.859 170 Q CB 0.395 29.214 28.738 0.134 0.000 0.956 170 Q HN 0.574 nan 8.270 nan 0.000 0.516 171 F N -1.112 118.913 119.950 0.125 0.000 2.623 171 F HA 0.396 4.923 4.527 0.000 0.000 0.323 171 F C -0.145 175.733 175.800 0.130 0.000 1.158 171 F CA -0.733 57.378 58.000 0.186 0.000 1.030 171 F CB 1.598 40.681 39.000 0.138 0.000 1.280 171 F HN -0.195 nan 8.300 nan 0.000 0.474 172 E N 4.082 124.004 120.200 -0.462 0.000 2.021 172 E HA 0.206 4.556 4.350 0.000 0.000 0.189 172 E C -1.859 174.066 176.600 -1.124 0.000 0.980 172 E CA 1.306 57.357 56.400 -0.582 0.000 0.803 172 E CB -0.593 28.952 29.700 -0.259 0.000 0.766 172 E HN 0.537 nan 8.360 nan 0.000 0.449 173 P HA 0.173 nan 4.420 nan 0.000 0.343 173 P C 0.204 177.305 177.300 -0.331 0.000 1.358 173 P CA -0.108 62.683 63.100 -0.514 0.000 0.802 173 P CB 0.696 32.176 31.700 -0.368 0.000 1.886 174 L N -2.508 118.704 121.223 -0.019 0.000 2.266 174 L HA 0.187 4.528 4.340 0.000 0.000 0.126 174 L C 0.129 177.064 176.870 0.109 0.000 1.492 174 L CA -0.140 54.773 54.840 0.122 0.000 1.007 174 L CB -0.334 41.744 42.059 0.032 0.000 1.974 174 L HN -0.006 nan 8.230 nan 0.000 0.473 175 V N 1.840 121.772 119.914 0.029 0.000 2.963 175 V HA 0.298 4.419 4.120 0.000 0.000 0.306 175 V C -2.093 174.038 176.094 0.060 0.000 1.077 175 V CA -1.025 61.297 62.300 0.036 0.000 1.124 175 V CB 0.451 32.279 31.823 0.008 0.000 0.987 175 V HN 0.136 nan 8.190 nan 0.000 0.487 176 P HA 0.195 nan 4.420 nan 0.000 0.274 176 P C 0.515 177.850 177.300 0.058 0.000 1.264 176 P CA -0.131 63.060 63.100 0.152 0.000 0.795 176 P CB 0.538 32.300 31.700 0.103 0.000 1.064 177 E N -0.121 120.038 120.200 -0.069 0.000 2.068 177 E HA 0.066 4.416 4.350 0.000 0.000 0.201 177 E C 1.002 177.512 176.600 -0.150 0.000 0.947 177 E CA 0.840 57.126 56.400 -0.190 0.000 0.909 177 E CB -0.689 28.550 29.700 -0.768 0.000 1.015 177 E HN 0.662 nan 8.360 nan 0.000 0.484 178 G N 2.345 111.009 108.800 -0.227 0.000 2.296 178 G HA2 -0.365 3.596 3.960 0.000 0.000 0.282 178 G HA3 -0.365 3.596 3.960 0.000 0.000 0.282 178 G C -0.219 174.635 174.900 -0.077 0.000 1.014 178 G CA 1.194 46.219 45.100 -0.126 0.000 0.812 178 G HN 0.364 nan 8.290 nan 0.000 0.508 179 R N -1.159 119.289 120.500 -0.086 0.000 2.127 179 R HA -0.153 4.187 4.340 0.000 0.000 0.352 179 R C 0.616 176.917 176.300 0.000 0.000 1.151 179 R CA 1.276 57.355 56.100 -0.035 0.000 0.994 179 R CB -0.913 29.372 30.300 -0.024 0.000 2.901 179 R HN 0.821 nan 8.270 nan 0.000 0.493 180 D N 1.189 121.607 120.400 0.029 0.000 1.356 180 D HA -0.100 4.540 4.640 0.000 0.000 0.782 180 D C 0.831 177.169 176.300 0.063 0.000 0.612 180 D CA 0.548 54.573 54.000 0.041 0.000 1.278 180 D CB -0.554 40.258 40.800 0.019 0.000 1.260 180 D HN 0.206 nan 8.370 nan 0.000 0.451 181 I N 1.773 122.394 120.570 0.084 0.000 2.546 181 I HA 0.149 4.319 4.170 0.000 0.000 0.255 181 I C 1.561 177.701 176.117 0.039 0.000 1.163 181 I CA 1.377 62.682 61.300 0.007 0.000 1.457 181 I CB -0.657 37.243 38.000 -0.166 0.000 1.092 181 I HN 0.409 nan 8.210 nan 0.000 0.434 182 F N -3.138 116.593 119.950 -0.365 0.000 2.790 182 F HA 0.238 4.766 4.527 0.000 0.000 0.300 182 F C -0.003 175.366 175.800 -0.718 0.000 1.154 182 F CA -0.436 57.006 58.000 -0.930 0.000 0.828 182 F CB -0.894 37.175 39.000 -1.552 0.000 1.648 182 F HN -0.175 nan 8.300 nan 0.000 0.473 183 D N 1.156 121.466 120.400 -0.150 0.000 2.338 183 D HA 0.062 4.702 4.640 0.000 0.000 0.208 183 D C 2.247 178.580 176.300 0.055 0.000 0.997 183 D CA 0.910 54.828 54.000 -0.137 0.000 0.880 183 D CB 0.330 41.089 40.800 -0.067 0.000 0.980 183 D HN 0.279 nan 8.370 nan 0.000 0.509 184 V N 0.693 120.679 119.914 0.120 0.000 2.660 184 V HA -0.238 3.882 4.120 0.000 0.000 0.257 184 V C 1.923 178.190 176.094 0.289 0.000 1.088 184 V CA 1.046 63.457 62.300 0.185 0.000 1.106 184 V CB -0.682 31.253 31.823 0.187 0.000 0.686 184 V HN 0.231 nan 8.190 nan 0.000 0.481 185 W N 1.145 122.436 121.300 -0.014 0.000 2.304 185 W HA -0.148 4.512 4.660 0.000 0.000 0.315 185 W C 2.598 179.197 176.519 0.133 0.000 1.233 185 W CA 1.479 58.754 57.345 -0.117 0.000 1.261 185 W CB -1.581 27.686 29.460 -0.320 0.000 1.150 185 W HN 0.332 nan 8.180 nan 0.000 0.494 186 G N -0.775 108.321 108.800 0.494 0.000 2.479 186 G HA2 -0.337 3.623 3.960 0.000 0.000 0.220 186 G HA3 -0.337 3.623 3.960 0.000 0.000 0.220 186 G C 1.357 176.427 174.900 0.283 0.000 1.115 186 G CA 1.269 46.654 45.100 0.475 0.000 0.757 186 G HN 0.373 nan 8.290 nan 0.000 0.560 187 N N -0.303 118.528 118.700 0.218 0.000 2.412 187 N HA 0.046 4.787 4.740 0.000 0.000 0.184 187 N C -0.097 175.483 175.510 0.116 0.000 1.101 187 N CA -0.140 52.995 53.050 0.141 0.000 0.881 187 N CB 0.148 38.702 38.487 0.111 0.000 0.969 187 N HN 0.179 nan 8.380 nan 0.000 0.459 188 D N -0.783 119.699 120.400 0.137 0.000 2.352 188 D HA 0.040 4.681 4.640 0.000 0.000 0.245 188 D C 1.029 177.389 176.300 0.100 0.000 1.224 188 D CA -0.034 54.023 54.000 0.096 0.000 0.879 188 D CB 0.697 41.532 40.800 0.058 0.000 1.057 188 D HN 0.028 nan 8.370 nan 0.000 0.491 189 S N 3.791 119.537 115.700 0.076 0.000 2.441 189 S HA -0.230 4.240 4.470 0.000 0.000 0.242 189 S C 1.460 176.099 174.600 0.065 0.000 1.018 189 S CA 1.414 59.654 58.200 0.066 0.000 0.988 189 S CB -0.130 63.115 63.200 0.076 0.000 0.778 189 S HN 0.520 nan 8.310 nan 0.000 0.498 190 N N -0.671 118.079 118.700 0.083 0.000 2.415 190 N HA 0.086 4.826 4.740 0.000 0.000 0.174 190 N C 1.286 176.843 175.510 0.078 0.000 1.048 190 N CA 0.742 53.840 53.050 0.081 0.000 0.895 190 N CB -0.514 38.033 38.487 0.100 0.000 1.036 190 N HN 0.661 nan 8.380 nan 0.000 0.449 191 Y N 2.262 122.518 120.300 -0.075 0.000 2.114 191 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 191 Y C 2.684 178.474 175.900 -0.184 0.000 1.143 191 Y CA 2.240 60.260 58.100 -0.133 0.000 1.135 191 Y CB -0.297 38.068 38.460 -0.158 0.000 0.980 191 Y HN 0.122 nan 8.280 nan 0.000 0.499 192 T N -1.571 112.808 114.554 -0.292 0.000 2.720 192 T HA -0.233 4.117 4.350 0.000 0.000 0.268 192 T C 1.662 176.160 174.700 -0.338 0.000 1.037 192 T CA 1.828 63.652 62.100 -0.460 0.000 1.144 192 T CB -0.502 68.215 68.868 -0.252 0.000 0.864 192 T HN 0.345 nan 8.240 nan 0.000 0.444 193 K N 0.693 121.016 120.400 -0.128 0.000 2.152 193 K HA 0.052 4.372 4.320 0.000 0.000 0.206 193 K C 2.244 178.848 176.600 0.006 0.000 1.048 193 K CA 1.471 57.784 56.287 0.042 0.000 0.933 193 K CB -0.383 32.174 32.500 0.095 0.000 0.721 193 K HN 0.466 nan 8.250 nan 0.000 0.447 194 I N -0.040 120.471 120.570 -0.099 0.000 2.277 194 I HA -0.204 3.966 4.170 0.000 0.000 0.243 194 I C 2.348 178.298 176.117 -0.279 0.000 1.094 194 I CA 0.616 61.850 61.300 -0.109 0.000 1.393 194 I CB -0.231 37.769 38.000 -0.001 0.000 1.078 194 I HN -0.022 nan 8.210 nan 0.000 0.417 195 V N 1.111 120.768 119.914 -0.428 0.000 2.407 195 V HA -0.252 3.868 4.120 0.000 0.000 0.248 195 V C 2.552 178.422 176.094 -0.372 0.000 1.055 195 V CA 2.096 64.142 62.300 -0.422 0.000 1.049 195 V CB -0.303 31.126 31.823 -0.656 0.000 0.662 195 V HN 0.408 nan 8.190 nan 0.000 0.455 196 A N -0.015 122.504 122.820 -0.502 0.000 1.898 196 A HA 0.048 4.369 4.320 0.000 0.000 0.216 196 A C 2.424 179.567 177.584 -0.736 0.000 1.181 196 A CA 1.943 53.483 52.037 -0.830 0.000 0.620 196 A CB -1.016 17.118 19.000 -1.442 0.000 0.819 196 A HN 0.882 nan 8.150 nan 0.000 0.442 197 A N -0.719 121.946 122.820 -0.259 0.000 2.014 197 A HA 0.123 4.443 4.320 0.000 0.000 0.218 197 A C 2.149 179.579 177.584 -0.256 0.000 1.163 197 A CA 1.524 53.522 52.037 -0.065 0.000 0.652 197 A CB -0.607 18.322 19.000 -0.118 0.000 0.808 197 A HN 0.328 nan 8.150 nan 0.000 0.449 198 V N 0.144 119.866 119.914 -0.320 0.000 2.323 198 V HA -0.206 3.914 4.120 0.000 0.000 0.244 198 V C 2.315 178.364 176.094 -0.076 0.000 1.041 198 V CA 2.309 64.439 62.300 -0.283 0.000 1.025 198 V CB -0.673 31.039 31.823 -0.184 0.000 0.656 198 V HN 0.652 nan 8.190 nan 0.000 0.451 199 D N -0.244 120.126 120.400 -0.050 0.000 2.097 199 D HA -0.249 4.391 4.640 0.000 0.000 0.195 199 D C 2.191 178.579 176.300 0.147 0.000 0.989 199 D CA 1.940 56.002 54.000 0.104 0.000 0.827 199 D CB -0.172 40.680 40.800 0.088 0.000 0.966 199 D HN 0.354 nan 8.370 nan 0.000 0.456 200 M N -0.993 118.542 119.600 -0.107 0.000 2.159 200 M HA -0.140 4.340 4.480 0.000 0.000 0.263 200 M C 1.876 178.387 176.300 0.352 0.000 1.063 200 M CA 1.298 56.657 55.300 0.099 0.000 1.110 200 M CB -0.259 32.296 32.600 -0.075 0.000 1.374 200 M HN 0.152 nan 8.290 nan 0.000 0.411 201 F N 0.346 120.342 119.950 0.077 0.000 2.102 201 F HA -0.148 4.379 4.527 0.000 0.000 0.298 201 F C 1.335 177.279 175.800 0.240 0.000 1.105 201 F CA 1.788 59.858 58.000 0.117 0.000 1.239 201 F CB -0.339 38.476 39.000 -0.308 0.000 0.991 201 F HN 0.093 nan 8.300 nan 0.000 0.474 202 F N -1.378 118.795 119.950 0.371 0.000 2.811 202 F HA -0.032 4.495 4.527 0.000 0.000 0.301 202 F C 2.050 177.953 175.800 0.172 0.000 1.151 202 F CA 0.277 58.425 58.000 0.246 0.000 1.412 202 F CB -0.369 38.802 39.000 0.285 0.000 1.113 202 F HN 0.127 nan 8.300 nan 0.000 0.579 203 H N 0.201 119.421 119.070 0.250 0.000 2.403 203 H HA -0.136 4.420 4.556 0.000 0.000 0.298 203 H C 2.164 177.470 175.328 -0.037 0.000 1.059 203 H CA 1.577 57.707 56.048 0.137 0.000 1.363 203 H CB 0.119 29.987 29.762 0.177 0.000 1.410 203 H HN 0.164 nan 8.280 nan 0.000 0.528 204 M N -0.312 119.198 119.600 -0.151 0.000 2.123 204 M HA 0.035 4.515 4.480 0.000 0.000 0.263 204 M C -0.039 175.820 176.300 -0.735 0.000 1.069 204 M CA 1.511 56.412 55.300 -0.666 0.000 1.133 204 M CB -0.120 31.775 32.600 -1.175 0.000 1.356 204 M HN 0.145 nan 8.290 nan 0.000 0.415 205 F N 0.698 120.507 119.950 -0.235 0.000 2.578 205 F HA 0.355 4.882 4.527 0.000 0.000 0.314 205 F C 0.995 176.791 175.800 -0.008 0.000 1.225 205 F CA -0.489 57.436 58.000 -0.124 0.000 1.215 205 F CB -0.504 38.431 39.000 -0.108 0.000 1.448 205 F HN 0.044 nan 8.300 nan 0.000 0.548 206 K N -0.041 120.373 120.400 0.023 0.000 2.366 206 K HA -0.237 4.083 4.320 0.000 0.000 0.202 206 K C 1.785 178.407 176.600 0.036 0.000 1.045 206 K CA 1.232 57.530 56.287 0.017 0.000 0.934 206 K CB 0.027 32.480 32.500 -0.078 0.000 0.746 206 K HN 0.166 nan 8.250 nan 0.000 0.470 207 K N -0.119 120.323 120.400 0.069 0.000 2.379 207 K HA 0.030 4.350 4.320 0.000 0.000 0.194 207 K C 0.368 176.991 176.600 0.038 0.000 1.031 207 K CA 0.045 56.355 56.287 0.040 0.000 1.037 207 K CB 0.091 32.611 32.500 0.034 0.000 0.824 207 K HN 0.168 nan 8.250 nan 0.000 0.516 208 H N 0.901 119.959 119.070 -0.020 0.000 2.913 208 H HA -0.072 4.484 4.556 0.000 0.000 0.365 208 H C 0.917 176.139 175.328 -0.177 0.000 1.155 208 H CA 1.368 57.371 56.048 -0.075 0.000 1.417 208 H CB 1.063 30.797 29.762 -0.047 0.000 1.386 208 H HN 0.365 nan 8.280 nan 0.000 0.614 209 E N 1.325 121.236 120.200 -0.481 0.000 2.107 209 E HA -0.098 4.252 4.350 0.000 0.000 0.191 209 E C 1.444 177.919 176.600 -0.208 0.000 0.982 209 E CA 1.143 57.373 56.400 -0.283 0.000 0.809 209 E CB -0.256 29.266 29.700 -0.296 0.000 0.756 209 E HN 0.355 nan 8.360 nan 0.000 0.459 210 C N 1.168 120.453 119.300 -0.025 0.000 2.578 210 C HA 0.438 4.898 4.460 0.000 0.000 0.285 210 C C 2.313 176.675 174.990 -1.047 0.000 1.297 210 C CA 0.092 58.812 59.018 -0.497 0.000 1.690 210 C CB -1.198 26.398 27.740 -0.240 0.000 1.773 210 C HN 0.591 nan 8.230 nan 0.000 0.594 211 A N 1.489 123.780 122.820 -0.881 0.000 2.125 211 A HA -0.122 4.198 4.320 0.000 0.000 0.219 211 A C 2.273 179.602 177.584 -0.426 0.000 1.156 211 A CA 1.821 53.249 52.037 -1.014 0.000 0.671 211 A CB -0.544 18.195 19.000 -0.436 0.000 0.794 211 A HN 0.706 nan 8.150 nan 0.000 0.459 212 S N -0.451 115.047 115.700 -0.336 0.000 2.440 212 S HA -0.226 4.244 4.470 0.000 0.000 0.240 212 S C 1.682 176.360 174.600 0.130 0.000 1.014 212 S CA 1.365 59.513 58.200 -0.087 0.000 0.980 212 S CB -1.148 61.995 63.200 -0.095 0.000 0.775 212 S HN 0.586 nan 8.310 nan 0.000 0.499 213 F N 2.110 122.130 119.950 0.118 0.000 2.202 213 F HA -0.054 4.473 4.527 0.000 0.000 0.301 213 F C 2.674 178.646 175.800 0.286 0.000 1.082 213 F CA 0.677 58.822 58.000 0.241 0.000 1.313 213 F CB -0.281 38.921 39.000 0.338 0.000 1.024 213 F HN 0.161 nan 8.300 nan 0.000 0.495 214 R N -0.217 120.556 120.500 0.454 0.000 2.421 214 R HA -0.209 4.131 4.340 0.000 0.000 0.208 214 R C 1.596 178.072 176.300 0.293 0.000 1.103 214 R CA 0.621 56.939 56.100 0.363 0.000 1.065 214 R CB -0.901 29.588 30.300 0.316 0.000 0.839 214 R HN 0.466 nan 8.270 nan 0.000 0.480 215 Y N 0.525 120.960 120.300 0.224 0.000 2.097 215 Y HA -0.228 4.322 4.550 0.000 0.000 0.282 215 Y C 2.206 178.199 175.900 0.155 0.000 1.152 215 Y CA 2.041 60.244 58.100 0.172 0.000 1.136 215 Y CB -0.187 38.375 38.460 0.170 0.000 0.975 215 Y HN 0.043 nan 8.280 nan 0.000 0.498 216 G N -2.839 106.216 108.800 0.424 0.000 2.939 216 G HA2 -0.044 3.916 3.960 0.000 0.000 0.216 216 G HA3 -0.044 3.916 3.960 0.000 0.000 0.216 216 G C 1.363 176.415 174.900 0.254 0.000 1.125 216 G CA 0.554 45.835 45.100 0.302 0.000 0.766 216 G HN 0.349 nan 8.290 nan 0.000 0.541 217 T N 0.626 115.335 114.554 0.258 0.000 3.085 217 T HA 0.140 4.490 4.350 0.000 0.000 0.263 217 T C 2.026 176.846 174.700 0.200 0.000 1.127 217 T CA 0.194 62.427 62.100 0.223 0.000 1.103 217 T CB -0.129 68.867 68.868 0.213 0.000 0.921 217 T HN 0.296 nan 8.240 nan 0.000 0.510 218 I N 1.273 121.940 120.570 0.161 0.000 2.277 218 I HA -0.059 4.111 4.170 0.000 0.000 0.243 218 I C 2.103 178.284 176.117 0.107 0.000 1.094 218 I CA 1.082 62.463 61.300 0.135 0.000 1.393 218 I CB -0.019 38.029 38.000 0.081 0.000 1.078 218 I HN 0.142 nan 8.210 nan 0.000 0.417 219 V N -1.582 118.365 119.914 0.055 0.000 3.488 219 V HA -0.107 4.013 4.120 0.000 0.000 0.273 219 V C 2.052 178.181 176.094 0.058 0.000 1.209 219 V CA 1.573 63.881 62.300 0.013 0.000 1.179 219 V CB -0.904 30.872 31.823 -0.078 0.000 0.842 219 V HN 0.416 nan 8.190 nan 0.000 0.515 220 S N 0.716 116.513 115.700 0.161 0.000 2.395 220 S HA -0.016 4.454 4.470 0.000 0.000 0.225 220 S C 1.448 176.100 174.600 0.087 0.000 1.027 220 S CA 0.233 58.558 58.200 0.208 0.000 0.965 220 S CB -0.340 63.001 63.200 0.234 0.000 0.812 220 S HN 0.815 nan 8.310 nan 0.000 0.482 221 R N 0.024 120.544 120.500 0.033 0.000 2.404 221 R HA 0.089 4.429 4.340 0.000 0.000 0.315 221 R C -0.758 175.420 176.300 -0.203 0.000 1.032 221 R CA 0.325 56.198 56.100 -0.377 0.000 0.992 221 R CB -0.733 29.399 30.300 -0.280 0.000 0.959 221 R HN 0.428 nan 8.270 nan 0.000 0.428 222 F N 1.124 120.897 119.950 -0.295 0.000 3.043 222 F HA -0.286 4.242 4.527 0.000 0.000 0.290 222 F C 0.387 176.141 175.800 -0.075 0.000 0.844 222 F CA 0.740 58.641 58.000 -0.164 0.000 1.184 222 F CB -0.933 37.987 39.000 -0.132 0.000 1.246 222 F HN 0.603 nan 8.300 nan 0.000 0.536 223 K N 1.325 121.750 120.400 0.043 0.000 2.401 223 K HA 0.079 4.399 4.320 0.000 0.000 0.278 223 K C 0.700 177.342 176.600 0.070 0.000 1.018 223 K CA 0.484 56.804 56.287 0.056 0.000 0.981 223 K CB 0.371 32.898 32.500 0.046 0.000 0.933 223 K HN 0.239 nan 8.250 nan 0.000 0.477 224 D N 1.944 122.383 120.400 0.065 0.000 2.837 224 D HA -0.194 4.446 4.640 0.000 0.000 0.230 224 D C -0.460 175.904 176.300 0.107 0.000 1.152 224 D CA 0.777 54.815 54.000 0.062 0.000 0.736 224 D CB -1.634 39.190 40.800 0.040 0.000 1.084 224 D HN 0.448 nan 8.370 nan 0.000 0.429 225 C N -0.396 118.989 119.300 0.141 0.000 3.098 225 C HA 0.587 5.047 4.460 0.000 0.000 0.265 225 C C 2.229 177.309 174.990 0.149 0.000 1.572 225 C CA -0.059 59.079 59.018 0.200 0.000 1.788 225 C CB -0.619 27.293 27.740 0.287 0.000 2.982 225 C HN 0.586 nan 8.230 nan 0.000 0.532 226 A N 1.877 124.774 122.820 0.128 0.000 1.849 226 A HA -0.083 4.237 4.320 0.000 0.000 0.216 226 A C 2.432 180.158 177.584 0.235 0.000 1.225 226 A CA 2.649 54.777 52.037 0.152 0.000 0.653 226 A CB -1.391 17.690 19.000 0.136 0.000 0.844 226 A HN 0.798 nan 8.150 nan 0.000 0.453 227 A N -0.625 122.382 122.820 0.312 0.000 1.900 227 A HA -0.273 4.047 4.320 0.000 0.000 0.225 227 A C 1.981 179.805 177.584 0.400 0.000 1.414 227 A CA 2.265 54.580 52.037 0.464 0.000 0.702 227 A CB -1.087 18.131 19.000 0.363 0.000 0.845 227 A HN 1.243 nan 8.150 nan 0.000 0.478 228 L N -1.406 119.962 121.223 0.242 0.000 2.834 228 L HA 0.161 4.501 4.340 0.000 0.000 0.252 228 L C 1.279 178.234 176.870 0.142 0.000 1.152 228 L CA 1.816 56.764 54.840 0.180 0.000 0.898 228 L CB -0.996 41.129 42.059 0.110 0.000 1.078 228 L HN 0.538 nan 8.230 nan 0.000 0.439 229 A N -1.363 121.568 122.820 0.184 0.000 2.533 229 A HA 0.033 4.353 4.320 0.000 0.000 0.180 229 A C 1.801 179.479 177.584 0.157 0.000 1.566 229 A CA 0.565 52.639 52.037 0.061 0.000 1.153 229 A CB -0.236 18.699 19.000 -0.108 0.000 1.462 229 A HN 0.437 nan 8.150 nan 0.000 0.523 230 T N -2.443 112.279 114.554 0.280 0.000 2.951 230 T HA -0.095 4.255 4.350 0.000 0.000 0.268 230 T C 1.627 176.539 174.700 0.353 0.000 1.073 230 T CA 1.684 63.952 62.100 0.279 0.000 1.134 230 T CB -0.511 68.501 68.868 0.239 0.000 0.884 230 T HN 0.367 nan 8.240 nan 0.000 0.479 231 F N 2.615 122.777 119.950 0.354 0.000 2.186 231 F HA 0.272 4.800 4.527 0.000 0.000 0.299 231 F C 2.302 178.228 175.800 0.209 0.000 1.090 231 F CA 0.785 59.036 58.000 0.417 0.000 1.307 231 F CB -0.892 38.379 39.000 0.453 0.000 1.019 231 F HN 0.261 nan 8.300 nan 0.000 0.489 232 G N -1.890 106.854 108.800 -0.093 0.000 2.572 232 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 232 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 232 G C 1.394 176.226 174.900 -0.114 0.000 1.133 232 G CA 0.840 45.788 45.100 -0.252 0.000 0.791 232 G HN 0.532 nan 8.290 nan 0.000 0.538 233 H N 0.045 119.048 119.070 -0.113 0.000 2.415 233 H HA 0.125 4.681 4.556 0.000 0.000 0.297 233 H C 2.171 177.417 175.328 -0.138 0.000 1.048 233 H CA 0.831 56.813 56.048 -0.109 0.000 1.365 233 H CB -0.155 29.560 29.762 -0.079 0.000 1.421 233 H HN 0.182 nan 8.280 nan 0.000 0.533 234 L N -0.062 121.002 121.223 -0.264 0.000 2.056 234 L HA -0.094 4.247 4.340 0.000 0.000 0.207 234 L C 2.205 178.913 176.870 -0.269 0.000 1.078 234 L CA 1.532 56.169 54.840 -0.338 0.000 0.749 234 L CB -1.132 40.821 42.059 -0.176 0.000 0.901 234 L HN 0.426 nan 8.230 nan 0.000 0.433 235 C N -0.066 119.094 119.300 -0.233 0.000 2.413 235 C HA -0.152 4.308 4.460 0.000 0.000 0.278 235 C C 2.716 177.598 174.990 -0.180 0.000 1.224 235 C CA 0.724 59.622 59.018 -0.201 0.000 1.732 235 C CB -0.955 26.617 27.740 -0.279 0.000 2.050 235 C HN 0.473 nan 8.230 nan 0.000 0.463 236 K N 0.455 120.751 120.400 -0.174 0.000 2.113 236 K HA -0.063 4.257 4.320 0.000 0.000 0.208 236 K C 1.680 178.183 176.600 -0.162 0.000 1.047 236 K CA 1.312 57.521 56.287 -0.129 0.000 0.928 236 K CB -0.710 31.749 32.500 -0.068 0.000 0.716 236 K HN 0.624 nan 8.250 nan 0.000 0.446 237 I N 0.974 121.390 120.570 -0.257 0.000 3.030 237 I HA -0.142 4.028 4.170 0.000 0.000 0.270 237 I C 1.280 177.230 176.117 -0.279 0.000 1.211 237 I CA 1.010 62.140 61.300 -0.283 0.000 1.479 237 I CB 0.141 37.882 38.000 -0.432 0.000 1.105 237 I HN 0.157 nan 8.210 nan 0.000 0.447 238 T N -3.000 111.380 114.554 -0.291 0.000 3.086 238 T HA 0.241 4.591 4.350 0.000 0.000 0.250 238 T C 1.534 176.129 174.700 -0.175 0.000 1.074 238 T CA 0.354 62.283 62.100 -0.285 0.000 0.988 238 T CB 0.260 68.917 68.868 -0.351 0.000 0.988 238 T HN 0.438 nan 8.240 nan 0.000 0.530 239 G N 1.675 110.393 108.800 -0.138 0.000 2.200 239 G HA2 -0.313 3.647 3.960 0.000 0.000 0.267 239 G HA3 -0.313 3.647 3.960 0.000 0.000 0.267 239 G C 0.064 174.931 174.900 -0.054 0.000 0.993 239 G CA 0.910 45.957 45.100 -0.088 0.000 0.701 239 G HN 0.591 nan 8.290 nan 0.000 0.524 240 M N 0.379 119.953 119.600 -0.043 0.000 2.369 240 M HA 0.514 4.995 4.480 0.000 0.000 0.291 240 M C 1.260 177.574 176.300 0.024 0.000 1.178 240 M CA -0.006 55.306 55.300 0.020 0.000 0.996 240 M CB 1.247 33.898 32.600 0.085 0.000 1.472 240 M HN 0.390 nan 8.290 nan 0.000 0.496 241 S N -0.981 114.756 115.700 0.062 0.000 2.652 241 S HA 0.132 4.602 4.470 0.000 0.000 0.270 241 S C 0.926 175.576 174.600 0.084 0.000 1.243 241 S CA -0.250 57.982 58.200 0.054 0.000 0.999 241 S CB 1.392 64.632 63.200 0.066 0.000 0.973 241 S HN 0.794 nan 8.310 nan 0.000 0.544 242 T N 0.688 115.282 114.554 0.066 0.000 2.803 242 T HA -0.121 4.229 4.350 0.000 0.000 0.269 242 T C 1.529 176.382 174.700 0.254 0.000 1.052 242 T CA 1.918 64.095 62.100 0.128 0.000 1.136 242 T CB -0.665 68.267 68.868 0.108 0.000 0.864 242 T HN 0.777 nan 8.240 nan 0.000 0.467 243 E N 0.636 120.942 120.200 0.177 0.000 2.112 243 E HA -0.065 4.285 4.350 0.000 0.000 0.190 243 E C 1.785 178.491 176.600 0.177 0.000 0.979 243 E CA 0.835 57.335 56.400 0.166 0.000 0.814 243 E CB -0.313 29.454 29.700 0.112 0.000 0.762 243 E HN 0.566 nan 8.360 nan 0.000 0.460 244 D N 1.521 122.030 120.400 0.181 0.000 2.123 244 D HA -0.070 4.571 4.640 0.000 0.000 0.200 244 D C 2.278 178.766 176.300 0.314 0.000 0.976 244 D CA 0.706 54.836 54.000 0.216 0.000 0.831 244 D CB -0.037 40.883 40.800 0.200 0.000 0.974 244 D HN -0.004 nan 8.370 nan 0.000 0.469 245 V N 1.579 121.693 119.914 0.334 0.000 2.252 245 V HA -0.292 3.828 4.120 0.000 0.000 0.249 245 V C 2.571 178.945 176.094 0.467 0.000 1.056 245 V CA 2.196 64.767 62.300 0.451 0.000 1.022 245 V CB -1.015 31.110 31.823 0.504 0.000 0.641 245 V HN 0.238 nan 8.190 nan 0.000 0.445 246 T N 0.258 115.052 114.554 0.399 0.000 2.685 246 T HA -0.261 4.089 4.350 0.000 0.000 0.268 246 T C 1.938 176.730 174.700 0.154 0.000 1.034 246 T CA 2.308 64.562 62.100 0.258 0.000 1.149 246 T CB -0.677 68.297 68.868 0.177 0.000 0.860 246 T HN 0.813 nan 8.240 nan 0.000 0.449 247 T N -1.768 112.871 114.554 0.141 0.000 2.929 247 T HA -0.125 4.225 4.350 0.000 0.000 0.271 247 T C 1.478 176.145 174.700 -0.056 0.000 1.085 247 T CA 0.648 62.762 62.100 0.024 0.000 1.125 247 T CB -0.674 68.194 68.868 0.000 0.000 0.874 247 T HN 0.571 nan 8.240 nan 0.000 0.494 248 W N 1.328 122.574 121.300 -0.089 0.000 3.256 248 W HA 0.467 5.127 4.660 0.000 0.000 0.269 248 W C 0.202 176.639 176.519 -0.135 0.000 1.310 248 W CA -0.999 56.212 57.345 -0.223 0.000 1.673 248 W CB -0.143 28.887 29.460 -0.716 0.000 1.115 248 W HN 0.201 nan 8.180 nan 0.000 0.686 249 I N 1.847 122.421 120.570 0.007 0.000 2.598 249 I HA -0.087 4.083 4.170 0.000 0.000 0.284 249 I C 0.724 176.716 176.117 -0.208 0.000 1.140 249 I CA 0.742 61.843 61.300 -0.331 0.000 1.420 249 I CB 0.603 38.406 38.000 -0.328 0.000 1.387 249 I HN -0.108 nan 8.210 nan 0.000 0.553 250 L N 6.056 127.141 121.223 -0.231 0.000 3.333 250 L HA 0.271 4.611 4.340 0.000 0.000 0.299 250 L C -0.855 175.965 176.870 -0.082 0.000 1.256 250 L CA -0.134 54.652 54.840 -0.091 0.000 1.037 250 L CB -0.109 41.966 42.059 0.027 0.000 1.423 250 L HN 0.637 nan 8.230 nan 0.000 0.605 251 N N -0.910 117.700 118.700 -0.149 0.000 2.260 251 N HA 0.332 5.072 4.740 0.000 0.000 0.293 251 N C 0.490 175.945 175.510 -0.092 0.000 1.058 251 N CA -0.889 52.106 53.050 -0.091 0.000 0.824 251 N CB 1.313 39.757 38.487 -0.073 0.000 1.551 251 N HN -0.237 nan 8.380 nan 0.000 0.475 252 R N 1.128 121.594 120.500 -0.057 0.000 2.159 252 R HA -0.210 4.130 4.340 0.000 0.000 0.249 252 R C 0.832 177.101 176.300 -0.051 0.000 1.136 252 R CA 1.889 57.960 56.100 -0.049 0.000 0.951 252 R CB -0.237 30.043 30.300 -0.034 0.000 0.876 252 R HN 0.707 nan 8.270 nan 0.000 0.440 253 E N -0.132 120.041 120.200 -0.045 0.000 2.072 253 E HA -0.075 4.275 4.350 0.000 0.000 0.190 253 E C 2.261 178.849 176.600 -0.020 0.000 0.982 253 E CA 0.855 57.238 56.400 -0.029 0.000 0.803 253 E CB -0.754 28.934 29.700 -0.020 0.000 0.755 253 E HN 0.166 nan 8.360 nan 0.000 0.453 254 V N 2.078 121.965 119.914 -0.046 0.000 2.392 254 V HA -0.232 3.888 4.120 0.000 0.000 0.249 254 V C 2.465 178.526 176.094 -0.054 0.000 1.059 254 V CA 1.853 64.136 62.300 -0.028 0.000 1.051 254 V CB -0.990 30.689 31.823 -0.239 0.000 0.658 254 V HN 0.307 nan 8.190 nan 0.000 0.455 255 A N -0.063 122.698 122.820 -0.099 0.000 1.872 255 A HA -0.199 4.121 4.320 0.000 0.000 0.214 255 A C 2.018 179.559 177.584 -0.071 0.000 1.187 255 A CA 1.734 53.715 52.037 -0.093 0.000 0.614 255 A CB -0.654 18.293 19.000 -0.088 0.000 0.826 255 A HN 0.490 nan 8.150 nan 0.000 0.442 256 D N -0.079 120.289 120.400 -0.053 0.000 2.126 256 D HA -0.188 4.453 4.640 0.000 0.000 0.190 256 D C 1.875 178.146 176.300 -0.048 0.000 1.001 256 D CA 1.823 55.799 54.000 -0.041 0.000 0.841 256 D CB -0.445 40.338 40.800 -0.029 0.000 0.949 256 D HN 0.651 nan 8.370 nan 0.000 0.446 257 E N -0.652 119.522 120.200 -0.044 0.000 2.110 257 E HA -0.129 4.221 4.350 0.000 0.000 0.193 257 E C 2.022 178.527 176.600 -0.158 0.000 0.988 257 E CA 0.489 56.853 56.400 -0.060 0.000 0.804 257 E CB 0.004 29.714 29.700 0.017 0.000 0.745 257 E HN 0.112 nan 8.360 nan 0.000 0.458 258 M N 0.391 119.874 119.600 -0.196 0.000 2.086 258 M HA -0.139 4.341 4.480 0.000 0.000 0.261 258 M C 2.250 178.434 176.300 -0.193 0.000 1.067 258 M CA 1.238 56.348 55.300 -0.316 0.000 1.116 258 M CB -0.371 32.071 32.600 -0.264 0.000 1.348 258 M HN 0.045 nan 8.290 nan 0.000 0.407 259 V N 0.058 119.907 119.914 -0.109 0.000 2.287 259 V HA -0.329 3.791 4.120 0.000 0.000 0.248 259 V C 2.381 178.464 176.094 -0.018 0.000 1.053 259 V CA 2.146 64.413 62.300 -0.054 0.000 1.027 259 V CB -1.030 30.771 31.823 -0.037 0.000 0.646 259 V HN 0.549 nan 8.190 nan 0.000 0.447 260 Q N -0.407 119.381 119.800 -0.019 0.000 2.029 260 Q HA -0.296 4.044 4.340 0.000 0.000 0.209 260 Q C 2.231 178.272 176.000 0.068 0.000 0.999 260 Q CA 2.655 58.476 55.803 0.030 0.000 0.857 260 Q CB -0.192 28.530 28.738 -0.027 0.000 0.926 260 Q HN 0.639 nan 8.270 nan 0.000 0.415 261 M N -0.990 118.608 119.600 -0.003 0.000 2.296 261 M HA -0.119 4.361 4.480 0.000 0.000 0.265 261 M C 1.692 178.148 176.300 0.261 0.000 1.064 261 M CA 0.825 56.207 55.300 0.136 0.000 1.109 261 M CB 0.022 32.634 32.600 0.020 0.000 1.396 261 M HN 0.263 nan 8.290 nan 0.000 0.430 262 M N 0.325 119.988 119.600 0.104 0.000 2.465 262 M HA 0.208 4.688 4.480 0.000 0.000 0.249 262 M C 0.314 176.681 176.300 0.112 0.000 1.130 262 M CA -0.107 55.249 55.300 0.094 0.000 1.067 262 M CB -0.798 31.805 32.600 0.005 0.000 1.394 262 M HN 0.229 nan 8.290 nan 0.000 0.483 263 L N 4.718 126.008 121.223 0.112 0.000 2.678 263 L HA 0.075 4.415 4.340 0.000 0.000 0.285 263 L C -2.184 174.728 176.870 0.071 0.000 1.233 263 L CA -0.539 54.329 54.840 0.047 0.000 0.920 263 L CB -0.498 41.536 42.059 -0.042 0.000 1.176 263 L HN -0.008 nan 8.230 nan 0.000 0.495 264 P HA 0.333 nan 4.420 nan 0.000 0.276 264 P C 0.103 177.437 177.300 0.057 0.000 1.252 264 P CA 0.389 63.522 63.100 0.054 0.000 0.802 264 P CB 0.911 32.629 31.700 0.030 0.000 1.035 265 G N 0.964 109.804 108.800 0.067 0.000 2.341 265 G HA2 -0.155 3.805 3.960 0.000 0.000 0.278 265 G HA3 -0.155 3.805 3.960 0.000 0.000 0.278 265 G C 0.338 175.337 174.900 0.165 0.000 1.111 265 G CA -0.234 44.908 45.100 0.071 0.000 0.982 265 G HN 0.525 nan 8.290 nan 0.000 0.502 266 Q N -0.609 119.303 119.800 0.186 0.000 2.081 266 Q HA 0.150 4.491 4.340 0.000 0.000 0.220 266 Q C 0.998 177.155 176.000 0.261 0.000 0.775 266 Q CA 0.540 56.569 55.803 0.376 0.000 0.983 266 Q CB 0.268 29.291 28.738 0.474 0.000 1.188 266 Q HN 0.913 nan 8.270 nan 0.000 0.458 267 E N 0.906 121.136 120.200 0.049 0.000 2.722 267 E HA -0.243 4.107 4.350 0.000 0.000 0.265 267 E C 1.107 177.764 176.600 0.095 0.000 1.081 267 E CA 0.776 57.177 56.400 0.002 0.000 0.781 267 E CB -2.159 27.454 29.700 -0.145 0.000 1.372 267 E HN 0.569 nan 8.360 nan 0.000 0.423 268 I N -0.437 120.197 120.570 0.107 0.000 2.361 268 I HA -0.220 3.951 4.170 0.000 0.000 0.251 268 I C 1.847 178.020 176.117 0.094 0.000 1.133 268 I CA 2.272 63.620 61.300 0.079 0.000 1.413 268 I CB -0.293 37.695 38.000 -0.020 0.000 1.073 268 I HN 0.041 nan 8.210 nan 0.000 0.424 269 D N 0.909 121.353 120.400 0.074 0.000 2.349 269 D HA -0.018 4.622 4.640 0.000 0.000 0.215 269 D C 0.699 177.034 176.300 0.060 0.000 1.016 269 D CA 0.112 54.151 54.000 0.064 0.000 0.870 269 D CB -0.178 40.654 40.800 0.053 0.000 0.917 269 D HN 0.371 nan 8.370 nan 0.000 0.524 270 K N 0.393 120.828 120.400 0.058 0.000 2.270 270 K HA 0.362 4.682 4.320 0.000 0.000 0.276 270 K C 0.966 177.610 176.600 0.072 0.000 1.023 270 K CA 0.034 56.346 56.287 0.043 0.000 0.955 270 K CB 1.623 34.130 32.500 0.013 0.000 0.975 270 K HN 0.004 nan 8.250 nan 0.000 0.471 271 A N 3.885 126.737 122.820 0.052 0.000 1.844 271 A HA -0.182 4.138 4.320 0.000 0.000 0.214 271 A C -0.072 177.592 177.584 0.133 0.000 1.217 271 A CA 1.646 53.724 52.037 0.068 0.000 0.644 271 A CB -0.437 18.558 19.000 -0.009 0.000 0.850 271 A HN 0.807 nan 8.150 nan 0.000 0.456 272 D N -0.901 119.566 120.400 0.112 0.000 2.472 272 D HA 0.499 5.139 4.640 0.000 0.000 0.234 272 D C -0.293 176.217 176.300 0.350 0.000 1.088 272 D CA 0.132 54.275 54.000 0.239 0.000 0.882 272 D CB 1.333 42.193 40.800 0.099 0.000 1.037 272 D HN 0.373 nan 8.370 nan 0.000 0.520 273 S N 1.430 117.297 115.700 0.277 0.000 2.751 273 S HA 0.356 4.826 4.470 0.000 0.000 0.310 273 S C 0.311 175.143 174.600 0.386 0.000 1.128 273 S CA -0.685 57.669 58.200 0.257 0.000 0.931 273 S CB 0.694 64.018 63.200 0.207 0.000 1.177 273 S HN 0.494 nan 8.310 nan 0.000 0.530 274 Y N 0.505 121.094 120.300 0.482 0.000 2.457 274 Y HA -0.039 4.511 4.550 0.000 0.000 0.292 274 Y C 2.558 178.697 175.900 0.397 0.000 1.125 274 Y CA 0.539 58.943 58.100 0.506 0.000 1.254 274 Y CB 0.020 38.752 38.460 0.453 0.000 1.012 274 Y HN 0.572 nan 8.280 nan 0.000 0.555 275 M N 1.599 121.517 119.600 0.529 0.000 2.082 275 M HA -0.166 4.314 4.480 0.000 0.000 0.258 275 M C -1.207 175.073 176.300 -0.034 0.000 1.069 275 M CA 2.069 57.550 55.300 0.302 0.000 1.102 275 M CB -1.694 31.132 32.600 0.377 0.000 1.336 275 M HN 0.010 nan 8.290 nan 0.000 0.404 276 P HA -0.168 nan 4.420 nan 0.000 0.217 276 P C 0.345 177.145 177.300 -0.833 0.000 1.148 276 P CA 1.590 64.020 63.100 -1.117 0.000 0.834 276 P CB -0.436 30.139 31.700 -1.875 0.000 0.783 277 Y N -1.179 118.997 120.300 -0.208 0.000 2.532 277 Y HA 0.191 4.741 4.550 0.000 0.000 0.283 277 Y C 1.881 177.686 175.900 -0.157 0.000 1.181 277 Y CA -0.507 57.436 58.100 -0.262 0.000 1.256 277 Y CB -1.349 36.802 38.460 -0.516 0.000 1.112 277 Y HN -0.099 nan 8.280 nan 0.000 0.521 278 L N -2.273 118.951 121.223 0.001 0.000 2.197 278 L HA -0.226 4.115 4.340 0.000 0.000 0.215 278 L C 1.525 178.357 176.870 -0.062 0.000 1.095 278 L CA 1.612 56.435 54.840 -0.027 0.000 0.764 278 L CB -0.368 41.697 42.059 0.010 0.000 0.897 278 L HN 0.138 nan 8.230 nan 0.000 0.436 279 I N 0.253 120.798 120.570 -0.041 0.000 2.429 279 I HA -0.089 4.082 4.170 0.000 0.000 0.247 279 I C 1.823 177.912 176.117 -0.046 0.000 1.099 279 I CA 1.091 62.369 61.300 -0.036 0.000 1.422 279 I CB -0.923 37.074 38.000 -0.006 0.000 1.112 279 I HN 0.283 nan 8.210 nan 0.000 0.430 280 D N 0.219 120.571 120.400 -0.080 0.000 2.323 280 D HA -0.059 4.581 4.640 0.000 0.000 0.209 280 D C 1.705 177.921 176.300 -0.139 0.000 0.973 280 D CA 0.652 54.573 54.000 -0.132 0.000 0.874 280 D CB 0.040 40.722 40.800 -0.197 0.000 0.930 280 D HN 0.123 nan 8.370 nan 0.000 0.521 281 F N 0.338 120.211 119.950 -0.128 0.000 2.797 281 F HA 0.233 4.761 4.527 0.000 0.000 0.302 281 F C 1.827 177.485 175.800 -0.237 0.000 1.130 281 F CA -0.029 57.843 58.000 -0.213 0.000 1.387 281 F CB -0.354 38.471 39.000 -0.291 0.000 1.107 281 F HN -0.052 nan 8.300 nan 0.000 0.577 282 G N 0.808 109.593 108.800 -0.026 0.000 2.249 282 G HA2 -0.305 3.655 3.960 0.000 0.000 0.273 282 G HA3 -0.305 3.655 3.960 0.000 0.000 0.273 282 G C 1.150 175.904 174.900 -0.243 0.000 1.036 282 G CA 0.555 45.607 45.100 -0.081 0.000 0.824 282 G HN 0.446 nan 8.290 nan 0.000 0.504 283 L N -0.794 120.189 121.223 -0.401 0.000 2.240 283 L HA 0.252 4.592 4.340 0.000 0.000 0.211 283 L C 1.477 178.057 176.870 -0.483 0.000 1.106 283 L CA 1.359 55.676 54.840 -0.872 0.000 0.793 283 L CB 0.042 41.604 42.059 -0.827 0.000 0.927 283 L HN 0.449 nan 8.230 nan 0.000 0.446 284 S N -1.562 113.999 115.700 -0.231 0.000 2.536 284 S HA 0.318 4.788 4.470 0.000 0.000 0.271 284 S C 0.536 175.092 174.600 -0.073 0.000 1.134 284 S CA -0.196 57.931 58.200 -0.122 0.000 0.897 284 S CB 1.789 64.922 63.200 -0.113 0.000 1.094 284 S HN 0.170 nan 8.310 nan 0.000 0.473 285 S N 3.500 119.171 115.700 -0.047 0.000 2.468 285 S HA 0.321 4.792 4.470 0.000 0.000 0.226 285 S C 0.452 175.030 174.600 -0.036 0.000 1.051 285 S CA 0.013 58.195 58.200 -0.030 0.000 0.943 285 S CB -0.214 62.978 63.200 -0.013 0.000 0.810 285 S HN 0.623 nan 8.310 nan 0.000 0.509 286 K N 1.718 122.085 120.400 -0.055 0.000 2.323 286 K HA 0.516 4.836 4.320 0.000 0.000 0.259 286 K C -1.066 175.459 176.600 -0.124 0.000 0.947 286 K CA -0.298 55.945 56.287 -0.073 0.000 0.819 286 K CB 1.924 34.383 32.500 -0.068 0.000 1.109 286 K HN 0.111 nan 8.250 nan 0.000 0.429 287 S N 4.724 120.353 115.700 -0.118 0.000 2.475 287 S HA 0.300 4.770 4.470 0.000 0.000 0.281 287 S C -1.599 172.820 174.600 -0.301 0.000 1.198 287 S CA -1.837 56.268 58.200 -0.157 0.000 1.063 287 S CB 0.834 64.016 63.200 -0.031 0.000 0.972 287 S HN 0.567 nan 8.310 nan 0.000 0.486 288 P HA -0.056 nan 4.420 nan 0.000 0.222 288 P C -0.025 176.850 177.300 -0.708 0.000 1.147 288 P CA 1.107 63.684 63.100 -0.872 0.000 0.790 288 P CB -0.096 30.635 31.700 -1.615 0.000 0.780 289 Y N -0.104 120.142 120.300 -0.091 0.000 2.571 289 Y HA 0.189 4.740 4.550 0.000 0.000 0.275 289 Y C 1.402 177.306 175.900 0.005 0.000 1.179 289 Y CA -0.715 57.371 58.100 -0.023 0.000 1.242 289 Y CB -0.658 37.819 38.460 0.028 0.000 1.126 289 Y HN -0.066 nan 8.280 nan 0.000 0.524 290 S N -0.449 115.283 115.700 0.053 0.000 2.584 290 S HA 0.125 4.595 4.470 0.000 0.000 0.273 290 S C 1.314 175.929 174.600 0.024 0.000 1.311 290 S CA -0.138 58.086 58.200 0.040 0.000 1.034 290 S CB 1.561 64.757 63.200 -0.006 0.000 0.939 290 S HN 0.341 nan 8.310 nan 0.000 0.513 291 S N 1.148 116.829 115.700 -0.030 0.000 2.653 291 S HA -0.062 4.408 4.470 0.000 0.000 0.233 291 S C 1.211 175.735 174.600 -0.127 0.000 0.970 291 S CA 0.413 58.513 58.200 -0.166 0.000 0.947 291 S CB -1.113 61.714 63.200 -0.622 0.000 0.771 291 S HN 1.281 nan 8.310 nan 0.000 0.538 292 V N -3.045 116.835 119.914 -0.056 0.000 3.523 292 V HA 0.456 4.576 4.120 0.000 0.000 0.255 292 V C 1.485 177.570 176.094 -0.016 0.000 1.226 292 V CA 0.051 62.331 62.300 -0.033 0.000 1.092 292 V CB -0.213 31.592 31.823 -0.030 0.000 0.817 292 V HN 0.179 nan 8.190 nan 0.000 0.458 293 K N 1.596 121.984 120.400 -0.020 0.000 2.372 293 K HA 0.354 4.674 4.320 0.000 0.000 0.200 293 K C 0.048 176.649 176.600 0.001 0.000 1.022 293 K CA 0.123 56.393 56.287 -0.028 0.000 1.125 293 K CB 0.097 32.554 32.500 -0.072 0.000 0.855 293 K HN 0.543 nan 8.250 nan 0.000 0.524 294 N N 1.159 119.890 118.700 0.052 0.000 2.646 294 N HA 0.117 4.857 4.740 0.000 0.000 0.303 294 N C -2.341 173.310 175.510 0.234 0.000 1.921 294 N CA -0.967 52.168 53.050 0.141 0.000 0.872 294 N CB 1.487 40.078 38.487 0.174 0.000 1.327 294 N HN -0.075 nan 8.380 nan 0.000 0.492 295 P HA -0.026 nan 4.420 nan 0.000 0.217 295 P C 1.371 178.820 177.300 0.248 0.000 1.151 295 P CA 0.938 64.144 63.100 0.176 0.000 0.828 295 P CB 0.459 32.203 31.700 0.074 0.000 0.788 296 A N -0.546 122.391 122.820 0.195 0.000 1.872 296 A HA -0.138 4.182 4.320 0.000 0.000 0.214 296 A C 2.099 179.895 177.584 0.354 0.000 1.187 296 A CA 1.167 53.331 52.037 0.211 0.000 0.614 296 A CB -1.871 17.192 19.000 0.105 0.000 0.826 296 A HN 0.169 nan 8.150 nan 0.000 0.442 297 F N -0.083 120.002 119.950 0.224 0.000 2.333 297 F HA -0.143 4.385 4.527 0.000 0.000 0.300 297 F C 2.011 178.054 175.800 0.405 0.000 1.083 297 F CA 1.999 60.178 58.000 0.298 0.000 1.395 297 F CB -0.243 38.871 39.000 0.189 0.000 1.056 297 F HN 0.473 nan 8.300 nan 0.000 0.529 298 H N -1.013 118.247 119.070 0.317 0.000 2.317 298 H HA -0.105 4.451 4.556 0.000 0.000 0.304 298 H C 2.036 177.452 175.328 0.146 0.000 1.067 298 H CA 2.214 58.388 56.048 0.209 0.000 1.352 298 H CB -0.700 29.202 29.762 0.233 0.000 1.398 298 H HN 0.296 nan 8.280 nan 0.000 0.510 299 F N -0.413 119.638 119.950 0.168 0.000 2.095 299 F HA -0.224 4.303 4.527 0.000 0.000 0.298 299 F C 2.138 177.974 175.800 0.060 0.000 1.104 299 F CA 1.927 59.981 58.000 0.090 0.000 1.232 299 F CB -0.532 38.543 39.000 0.126 0.000 0.987 299 F HN 0.364 nan 8.300 nan 0.000 0.475 300 W N 1.159 122.532 121.300 0.120 0.000 2.348 300 W HA -0.043 4.617 4.660 0.000 0.000 0.324 300 W C 2.535 178.934 176.519 -0.200 0.000 1.209 300 W CA 2.515 59.870 57.345 0.016 0.000 1.275 300 W CB -1.203 28.280 29.460 0.039 0.000 1.175 300 W HN 0.034 nan 8.180 nan 0.000 0.461 301 G N -0.528 108.052 108.800 -0.366 0.000 2.462 301 G HA2 -0.320 3.641 3.960 0.000 0.000 0.220 301 G HA3 -0.320 3.641 3.960 0.000 0.000 0.220 301 G C 1.344 175.925 174.900 -0.532 0.000 1.121 301 G CA 1.364 46.057 45.100 -0.678 0.000 0.758 301 G HN 0.381 nan 8.290 nan 0.000 0.559 302 Q N -0.810 118.718 119.800 -0.453 0.000 2.204 302 Q HA 0.182 4.522 4.340 0.000 0.000 0.198 302 Q C 2.315 178.086 176.000 -0.381 0.000 0.946 302 Q CA 0.352 55.922 55.803 -0.389 0.000 0.859 302 Q CB -0.291 28.186 28.738 -0.434 0.000 0.946 302 Q HN 0.381 nan 8.270 nan 0.000 0.474 303 L N -0.095 120.845 121.223 -0.471 0.000 2.046 303 L HA -0.118 4.222 4.340 0.000 0.000 0.208 303 L C 1.795 178.467 176.870 -0.331 0.000 1.077 303 L CA 2.206 56.804 54.840 -0.404 0.000 0.747 303 L CB -1.092 40.670 42.059 -0.495 0.000 0.896 303 L HN 0.173 nan 8.230 nan 0.000 0.432 304 T N 0.140 114.417 114.554 -0.462 0.000 2.720 304 T HA -0.152 4.198 4.350 0.000 0.000 0.268 304 T C 1.885 176.297 174.700 -0.480 0.000 1.037 304 T CA 1.464 63.246 62.100 -0.530 0.000 1.144 304 T CB -0.589 67.777 68.868 -0.838 0.000 0.864 304 T HN 0.541 nan 8.240 nan 0.000 0.444 305 A N 0.860 123.404 122.820 -0.460 0.000 2.014 305 A HA 0.109 4.430 4.320 0.000 0.000 0.218 305 A C 2.208 179.627 177.584 -0.276 0.000 1.163 305 A CA 0.897 52.689 52.037 -0.409 0.000 0.652 305 A CB -0.605 18.139 19.000 -0.425 0.000 0.808 305 A HN 0.423 nan 8.150 nan 0.000 0.449 306 L N -0.929 120.156 121.223 -0.231 0.000 2.093 306 L HA -0.040 4.300 4.340 0.000 0.000 0.208 306 L C 1.951 178.722 176.870 -0.165 0.000 1.085 306 L CA 1.408 56.153 54.840 -0.159 0.000 0.755 306 L CB -0.337 41.645 42.059 -0.129 0.000 0.904 306 L HN 0.216 nan 8.230 nan 0.000 0.435 307 L N -0.592 120.517 121.223 -0.190 0.000 2.141 307 L HA -0.102 4.238 4.340 0.000 0.000 0.209 307 L C 1.871 178.624 176.870 -0.196 0.000 1.094 307 L CA 1.163 55.888 54.840 -0.193 0.000 0.763 307 L CB -1.174 40.784 42.059 -0.168 0.000 0.908 307 L HN 0.270 nan 8.230 nan 0.000 0.437 308 L N -0.781 120.311 121.223 -0.219 0.000 2.627 308 L HA 0.062 4.403 4.340 0.000 0.000 0.232 308 L C 0.778 177.541 176.870 -0.179 0.000 1.150 308 L CA 0.448 55.163 54.840 -0.207 0.000 0.917 308 L CB -1.062 40.819 42.059 -0.297 0.000 1.104 308 L HN 0.285 nan 8.230 nan 0.000 0.445 309 R N -2.063 118.339 120.500 -0.162 0.000 3.795 309 R HA -0.137 4.203 4.340 0.000 0.000 0.417 309 R C 0.616 176.860 176.300 -0.093 0.000 1.081 309 R CA 0.740 56.765 56.100 -0.124 0.000 1.031 309 R CB -2.425 27.807 30.300 -0.112 0.000 1.671 309 R HN 0.218 nan 8.270 nan 0.000 0.523 310 S N -0.220 115.425 115.700 -0.092 0.000 2.558 310 S HA 0.145 4.616 4.470 0.000 0.000 0.288 310 S C 1.646 176.233 174.600 -0.021 0.000 1.318 310 S CA 0.580 58.770 58.200 -0.016 0.000 1.056 310 S CB 0.749 63.974 63.200 0.043 0.000 0.853 310 S HN 0.376 nan 8.310 nan 0.000 0.505 311 T N 2.992 117.540 114.554 -0.010 0.000 3.021 311 T HA 0.072 4.422 4.350 0.000 0.000 0.245 311 T C 1.867 176.549 174.700 -0.030 0.000 1.028 311 T CA 0.209 62.294 62.100 -0.026 0.000 1.139 311 T CB -0.307 68.544 68.868 -0.029 0.000 0.884 311 T HN 0.655 nan 8.240 nan 0.000 0.457 312 R N 1.874 122.348 120.500 -0.044 0.000 2.174 312 R HA -0.126 4.214 4.340 0.000 0.000 0.253 312 R C 2.211 178.479 176.300 -0.053 0.000 1.165 312 R CA 1.779 57.824 56.100 -0.091 0.000 0.984 312 R CB -0.611 29.535 30.300 -0.256 0.000 0.873 312 R HN 0.499 nan 8.270 nan 0.000 0.456 313 A N 0.144 122.954 122.820 -0.017 0.000 2.195 313 A HA 0.098 4.418 4.320 0.000 0.000 0.210 313 A C 1.806 179.367 177.584 -0.039 0.000 1.165 313 A CA -0.021 51.997 52.037 -0.032 0.000 0.806 313 A CB -0.048 18.928 19.000 -0.041 0.000 0.847 313 A HN 0.322 nan 8.150 nan 0.000 0.482 314 R N 0.398 120.880 120.500 -0.030 0.000 2.139 314 R HA -0.113 4.227 4.340 0.000 0.000 0.243 314 R C 0.280 176.577 176.300 -0.006 0.000 1.145 314 R CA 1.465 57.552 56.100 -0.021 0.000 0.976 314 R CB -0.148 30.141 30.300 -0.019 0.000 0.866 314 R HN 0.381 nan 8.270 nan 0.000 0.449 315 N N -0.350 118.349 118.700 -0.003 0.000 2.234 315 N HA 0.159 4.899 4.740 0.000 0.000 0.227 315 N C -0.694 174.835 175.510 0.032 0.000 1.151 315 N CA 0.002 53.061 53.050 0.014 0.000 0.865 315 N CB 1.111 39.604 38.487 0.010 0.000 1.066 315 N HN 0.123 nan 8.380 nan 0.000 0.515 316 A N 1.456 124.294 122.820 0.030 0.000 2.407 316 A HA 0.367 4.687 4.320 0.000 0.000 0.248 316 A C 0.814 178.460 177.584 0.104 0.000 1.082 316 A CA -0.381 51.704 52.037 0.080 0.000 0.785 316 A CB 0.564 19.584 19.000 0.033 0.000 1.020 316 A HN 0.210 nan 8.150 nan 0.000 0.489 317 R N 2.242 122.836 120.500 0.156 0.000 2.404 317 R HA 0.260 4.600 4.340 0.000 0.000 0.291 317 R C -0.502 175.916 176.300 0.197 0.000 1.025 317 R CA -0.367 55.818 56.100 0.141 0.000 0.991 317 R CB 0.557 30.920 30.300 0.106 0.000 1.053 317 R HN 0.796 nan 8.270 nan 0.000 0.479 318 Q N 4.382 124.291 119.800 0.182 0.000 2.377 318 Q HA 0.312 4.652 4.340 0.000 0.000 0.249 318 Q C -2.081 174.075 176.000 0.261 0.000 1.005 318 Q CA -1.861 54.095 55.803 0.256 0.000 0.912 318 Q CB 0.854 29.706 28.738 0.190 0.000 1.223 318 Q HN 0.408 nan 8.270 nan 0.000 0.459 319 P HA -0.026 nan 4.420 nan 0.000 0.268 319 P C -0.906 176.513 177.300 0.200 0.000 1.208 319 P CA 0.242 63.461 63.100 0.198 0.000 0.777 319 P CB 0.649 32.458 31.700 0.183 0.000 0.875 320 D N 0.822 121.293 120.400 0.118 0.000 2.437 320 D HA 0.113 4.753 4.640 0.000 0.000 0.259 320 D C -0.076 176.197 176.300 -0.045 0.000 1.118 320 D CA -0.098 53.963 54.000 0.102 0.000 1.017 320 D CB 0.322 41.174 40.800 0.085 0.000 1.120 320 D HN 0.335 nan 8.370 nan 0.000 0.541 321 D N -0.025 120.316 120.400 -0.099 0.000 2.751 321 D HA -0.155 4.485 4.640 0.000 0.000 0.233 321 D C -0.219 175.940 176.300 -0.235 0.000 1.149 321 D CA 0.697 54.610 54.000 -0.144 0.000 0.682 321 D CB -1.290 39.470 40.800 -0.066 0.000 1.068 321 D HN 0.386 nan 8.370 nan 0.000 0.429 322 I N -3.860 116.426 120.570 -0.474 0.000 3.067 322 I HA 0.495 4.665 4.170 0.000 0.000 0.312 322 I C 0.183 175.879 176.117 -0.702 0.000 1.073 322 I CA -1.114 59.886 61.300 -0.500 0.000 1.016 322 I CB 2.046 39.775 38.000 -0.451 0.000 1.227 322 I HN -0.236 nan 8.210 nan 0.000 0.456 323 E N 1.803 121.737 120.200 -0.443 0.000 1.893 323 E HA 0.180 4.530 4.350 0.000 0.000 0.269 323 E C -0.317 176.089 176.600 -0.324 0.000 1.129 323 E CA -0.224 55.983 56.400 -0.322 0.000 0.904 323 E CB 0.320 29.932 29.700 -0.145 0.000 1.077 323 E HN 0.677 nan 8.360 nan 0.000 0.407 324 Y N 1.386 121.546 120.300 -0.234 0.000 2.114 324 Y HA -0.285 4.266 4.550 0.000 0.000 0.284 324 Y C 2.911 178.749 175.900 -0.102 0.000 1.143 324 Y CA 1.720 59.603 58.100 -0.362 0.000 1.135 324 Y CB -0.266 38.017 38.460 -0.296 0.000 0.980 324 Y HN 0.556 nan 8.280 nan 0.000 0.499 325 T N -2.892 111.762 114.554 0.165 0.000 2.708 325 T HA -0.189 4.162 4.350 0.000 0.000 0.266 325 T C 1.923 176.735 174.700 0.187 0.000 1.037 325 T CA 1.717 63.928 62.100 0.185 0.000 1.146 325 T CB -0.810 68.143 68.868 0.142 0.000 0.865 325 T HN 0.208 nan 8.240 nan 0.000 0.435 326 S N 1.385 117.166 115.700 0.135 0.000 2.406 326 S HA 0.156 4.626 4.470 0.000 0.000 0.228 326 S C 1.917 176.631 174.600 0.190 0.000 1.020 326 S CA 0.309 58.598 58.200 0.148 0.000 0.965 326 S CB -0.413 62.844 63.200 0.095 0.000 0.798 326 S HN 0.183 nan 8.310 nan 0.000 0.488 327 L N 2.229 123.559 121.223 0.178 0.000 2.046 327 L HA -0.083 4.257 4.340 0.000 0.000 0.208 327 L C 2.951 180.108 176.870 0.479 0.000 1.077 327 L CA 2.243 57.260 54.840 0.295 0.000 0.747 327 L CB -2.036 40.141 42.059 0.196 0.000 0.896 327 L HN 0.537 nan 8.230 nan 0.000 0.432 328 T N -4.753 110.092 114.554 0.485 0.000 2.737 328 T HA -0.170 4.180 4.350 0.000 0.000 0.265 328 T C 1.890 176.845 174.700 0.425 0.000 1.038 328 T CA 1.797 64.235 62.100 0.563 0.000 1.144 328 T CB -0.736 68.513 68.868 0.634 0.000 0.866 328 T HN 0.195 nan 8.240 nan 0.000 0.434 329 T N 2.311 117.077 114.554 0.353 0.000 2.665 329 T HA -0.047 4.303 4.350 0.000 0.000 0.268 329 T C 2.377 177.209 174.700 0.219 0.000 1.035 329 T CA 1.706 63.975 62.100 0.282 0.000 1.151 329 T CB -1.020 68.009 68.868 0.268 0.000 0.862 329 T HN 0.642 nan 8.240 nan 0.000 0.438 330 A N 0.789 123.771 122.820 0.271 0.000 2.076 330 A HA 0.104 4.424 4.320 0.000 0.000 0.220 330 A C 2.470 180.329 177.584 0.457 0.000 1.160 330 A CA 1.829 54.059 52.037 0.322 0.000 0.653 330 A CB -0.957 18.246 19.000 0.338 0.000 0.801 330 A HN 0.547 nan 8.150 nan 0.000 0.455 331 G N -1.095 107.940 108.800 0.393 0.000 2.545 331 G HA2 0.057 4.017 3.960 0.000 0.000 0.212 331 G HA3 0.057 4.017 3.960 0.000 0.000 0.212 331 G C 1.472 176.415 174.900 0.072 0.000 1.144 331 G CA 0.515 45.723 45.100 0.181 0.000 0.813 331 G HN 0.371 nan 8.290 nan 0.000 0.531 332 L N -0.056 121.245 121.223 0.131 0.000 1.994 332 L HA -0.037 4.304 4.340 0.000 0.000 0.208 332 L C 2.732 179.620 176.870 0.029 0.000 1.071 332 L CA 1.212 56.087 54.840 0.060 0.000 0.745 332 L CB -0.230 41.896 42.059 0.113 0.000 0.892 332 L HN 0.260 nan 8.230 nan 0.000 0.431 333 L N -0.791 120.461 121.223 0.049 0.000 2.013 333 L HA -0.325 4.015 4.340 0.000 0.000 0.212 333 L C 2.457 179.302 176.870 -0.041 0.000 1.073 333 L CA 1.966 56.830 54.840 0.040 0.000 0.753 333 L CB -1.006 41.055 42.059 0.003 0.000 0.890 333 L HN 0.288 nan 8.230 nan 0.000 0.432 334 Y N 0.161 120.326 120.300 -0.224 0.000 2.224 334 Y HA -0.155 4.395 4.550 0.000 0.000 0.289 334 Y C 2.355 177.836 175.900 -0.698 0.000 1.146 334 Y CA 1.096 58.761 58.100 -0.726 0.000 1.182 334 Y CB -0.880 37.325 38.460 -0.425 0.000 0.983 334 Y HN 0.298 nan 8.280 nan 0.000 0.524 335 A N -0.969 121.621 122.820 -0.384 0.000 1.897 335 A HA -0.221 4.099 4.320 0.000 0.000 0.215 335 A C 2.249 179.604 177.584 -0.381 0.000 1.181 335 A CA 1.355 53.157 52.037 -0.390 0.000 0.620 335 A CB -1.524 17.364 19.000 -0.188 0.000 0.821 335 A HN 0.601 nan 8.150 nan 0.000 0.443 336 Y N 0.508 120.513 120.300 -0.491 0.000 2.224 336 Y HA -0.080 4.470 4.550 0.000 0.000 0.289 336 Y C 2.596 178.035 175.900 -0.768 0.000 1.146 336 Y CA 1.062 58.746 58.100 -0.694 0.000 1.182 336 Y CB -0.213 37.997 38.460 -0.416 0.000 0.983 336 Y HN 0.362 nan 8.280 nan 0.000 0.524 337 A N -0.264 121.966 122.820 -0.985 0.000 1.834 337 A HA -0.225 4.096 4.320 0.000 0.000 0.216 337 A C 2.207 179.352 177.584 -0.731 0.000 1.203 337 A CA 2.343 53.616 52.037 -1.274 0.000 0.621 337 A CB -1.428 16.713 19.000 -1.432 0.000 0.841 337 A HN 0.270 nan 8.150 nan 0.000 0.446 338 V N 0.056 119.588 119.914 -0.636 0.000 2.660 338 V HA -0.193 3.927 4.120 0.000 0.000 0.257 338 V C 2.542 178.411 176.094 -0.375 0.000 1.088 338 V CA 1.925 63.955 62.300 -0.451 0.000 1.106 338 V CB -1.338 30.175 31.823 -0.517 0.000 0.686 338 V HN 0.685 nan 8.190 nan 0.000 0.481 339 G N -0.113 108.402 108.800 -0.476 0.000 2.441 339 G HA2 -0.128 3.832 3.960 0.000 0.000 0.212 339 G HA3 -0.128 3.832 3.960 0.000 0.000 0.212 339 G C 1.803 176.488 174.900 -0.358 0.000 1.164 339 G CA 0.925 45.812 45.100 -0.354 0.000 0.811 339 G HN 0.620 nan 8.290 nan 0.000 0.535 340 S N 0.926 116.276 115.700 -0.582 0.000 2.348 340 S HA -0.015 4.455 4.470 0.000 0.000 0.219 340 S C 1.657 176.118 174.600 -0.232 0.000 1.033 340 S CA 0.956 58.899 58.200 -0.429 0.000 0.974 340 S CB -0.627 62.176 63.200 -0.661 0.000 0.868 340 S HN 0.567 nan 8.310 nan 0.000 0.459 341 S N 2.631 118.210 115.700 -0.201 0.000 2.681 341 S HA 0.723 5.193 4.470 0.000 0.000 0.313 341 S C 0.322 174.869 174.600 -0.088 0.000 1.137 341 S CA -0.563 57.583 58.200 -0.090 0.000 1.045 341 S CB -0.059 63.145 63.200 0.005 0.000 1.208 341 S HN 0.703 nan 8.310 nan 0.000 0.523 342 A N 3.353 126.126 122.820 -0.078 0.000 2.407 342 A HA 0.313 4.634 4.320 0.000 0.000 0.257 342 A C 0.211 177.767 177.584 -0.045 0.000 1.131 342 A CA -0.187 51.810 52.037 -0.066 0.000 0.803 342 A CB -0.151 18.817 19.000 -0.052 0.000 1.083 342 A HN 0.879 nan 8.150 nan 0.000 0.512 343 D N 0.195 120.570 120.400 -0.042 0.000 2.736 343 D HA 0.371 5.011 4.640 0.000 0.000 0.293 343 D C -0.861 175.424 176.300 -0.024 0.000 1.241 343 D CA -0.190 53.793 54.000 -0.027 0.000 0.965 343 D CB 0.367 41.150 40.800 -0.028 0.000 0.992 343 D HN 0.154 nan 8.370 nan 0.000 0.510 344 L N 1.813 123.024 121.223 -0.020 0.000 2.261 344 L HA 0.687 5.027 4.340 0.000 0.000 0.289 344 L C -0.158 176.706 176.870 -0.010 0.000 1.059 344 L CA -0.271 54.560 54.840 -0.015 0.000 0.816 344 L CB 0.388 42.438 42.059 -0.014 0.000 1.191 344 L HN 0.402 nan 8.230 nan 0.000 0.431 345 A N 4.098 126.910 122.820 -0.013 0.000 2.488 345 A HA 0.432 4.752 4.320 0.000 0.000 0.298 345 A C -0.431 177.140 177.584 -0.021 0.000 1.044 345 A CA -0.614 51.416 52.037 -0.012 0.000 0.693 345 A CB 1.422 20.413 19.000 -0.015 0.000 1.272 345 A HN 0.662 nan 8.150 nan 0.000 0.402 346 Q N 0.910 120.702 119.800 -0.013 0.000 2.310 346 Q HA 0.061 4.402 4.340 0.000 0.000 0.315 346 Q C 0.313 176.268 176.000 -0.076 0.000 1.081 346 Q CA 0.917 56.708 55.803 -0.021 0.000 0.981 346 Q CB 0.500 29.233 28.738 -0.008 0.000 1.184 346 Q HN 0.691 nan 8.270 nan 0.000 0.389 347 Q N 2.960 122.685 119.800 -0.125 0.000 2.369 347 Q HA 0.200 4.541 4.340 0.000 0.000 0.254 347 Q C -0.525 175.078 176.000 -0.661 0.000 0.858 347 Q CA 0.516 56.093 55.803 -0.377 0.000 0.961 347 Q CB 0.824 29.295 28.738 -0.445 0.000 1.119 347 Q HN 0.550 nan 8.270 nan 0.000 0.538 348 F N 0.533 120.481 119.950 -0.004 0.000 2.593 348 F HA 0.549 5.076 4.527 0.000 0.000 0.320 348 F C 0.186 175.978 175.800 -0.013 0.000 1.060 348 F CA -1.097 56.898 58.000 -0.007 0.000 0.940 348 F CB 1.830 40.825 39.000 -0.009 0.000 1.268 348 F HN 0.005 nan 8.300 nan 0.000 0.475 349 C N -1.005 118.404 119.300 0.182 0.000 3.311 349 C HA 0.786 5.246 4.460 0.000 0.000 0.325 349 C C -0.727 174.299 174.990 0.060 0.000 1.352 349 C CA -0.905 58.161 59.018 0.079 0.000 1.308 349 C CB 1.207 28.961 27.740 0.023 0.000 1.619 349 C HN 0.630 nan 8.230 nan 0.000 0.469 350 V N 2.396 122.324 119.914 0.024 0.000 2.776 350 V HA 0.624 4.744 4.120 0.000 0.000 0.332 350 V C 1.442 177.534 176.094 -0.004 0.000 1.201 350 V CA 0.965 63.272 62.300 0.011 0.000 1.401 350 V CB -0.490 31.335 31.823 0.004 0.000 1.552 350 V HN 2.029 nan 8.190 nan 0.000 0.605 351 G N 1.359 110.154 108.800 -0.009 0.000 2.234 351 G HA2 -0.205 3.755 3.960 0.000 0.000 0.235 351 G HA3 -0.205 3.755 3.960 0.000 0.000 0.235 351 G C 0.010 174.879 174.900 -0.052 0.000 0.997 351 G CA 0.172 45.257 45.100 -0.024 0.000 0.623 351 G HN 0.708 nan 8.290 nan 0.000 0.514 352 D N 0.621 120.987 120.400 -0.057 0.000 2.481 352 D HA 0.597 5.237 4.640 0.000 0.000 0.244 352 D C -0.342 175.894 176.300 -0.106 0.000 1.057 352 D CA -0.173 53.770 54.000 -0.094 0.000 0.848 352 D CB 1.365 42.122 40.800 -0.072 0.000 1.388 352 D HN 0.616 nan 8.370 nan 0.000 0.475 353 N N -0.047 118.545 118.700 -0.181 0.000 2.446 353 N HA 0.148 4.888 4.740 0.000 0.000 0.272 353 N C -1.145 174.244 175.510 -0.202 0.000 1.127 353 N CA -1.000 51.954 53.050 -0.161 0.000 0.896 353 N CB 1.694 40.102 38.487 -0.131 0.000 1.658 353 N HN 0.235 nan 8.380 nan 0.000 0.483 354 K N 2.106 122.459 120.400 -0.079 0.000 2.351 354 K HA 0.019 4.339 4.320 0.000 0.000 0.287 354 K C -0.954 175.698 176.600 0.087 0.000 1.068 354 K CA -0.008 56.268 56.287 -0.020 0.000 0.998 354 K CB -0.175 32.330 32.500 0.008 0.000 0.968 354 K HN 0.701 nan 8.250 nan 0.000 0.464 355 Y N 3.747 124.043 120.300 -0.007 0.000 2.620 355 Y HA -0.102 4.448 4.550 0.000 0.000 0.352 355 Y C 2.033 177.928 175.900 -0.008 0.000 1.140 355 Y CA -0.512 57.584 58.100 -0.008 0.000 1.529 355 Y CB 0.632 39.088 38.460 -0.006 0.000 1.321 355 Y HN 0.752 nan 8.280 nan 0.000 0.501 356 T N 2.057 116.703 114.554 0.154 0.000 2.674 356 T HA -0.088 4.262 4.350 0.000 0.000 0.265 356 T C -1.052 173.674 174.700 0.043 0.000 1.039 356 T CA 0.344 62.488 62.100 0.073 0.000 1.150 356 T CB -0.923 67.973 68.868 0.046 0.000 0.864 356 T HN 0.252 nan 8.240 nan 0.000 0.427 357 P HA 0.068 nan 4.420 nan 0.000 0.233 357 P C 0.580 177.883 177.300 0.005 0.000 1.576 357 P CA 0.169 63.269 63.100 0.000 0.000 0.962 357 P CB -0.696 30.990 31.700 -0.024 0.000 1.859 358 D N 1.156 121.566 120.400 0.018 0.000 2.088 358 D HA -0.170 4.470 4.640 0.000 0.000 0.196 358 D C -0.022 176.281 176.300 0.006 0.000 0.983 358 D CA 1.472 55.482 54.000 0.018 0.000 0.846 358 D CB -0.247 40.566 40.800 0.022 0.000 0.992 358 D HN 0.313 nan 8.370 nan 0.000 0.448 359 D N -1.376 119.026 120.400 0.003 0.000 3.602 359 D HA 0.100 4.740 4.640 0.000 0.000 0.275 359 D C -1.080 175.216 176.300 -0.005 0.000 1.348 359 D CA -0.379 53.620 54.000 -0.002 0.000 0.768 359 D CB 0.135 40.934 40.800 -0.001 0.000 1.373 359 D HN -0.072 nan 8.370 nan 0.000 0.683 360 S N 0.807 116.502 115.700 -0.008 0.000 3.988 360 S HA 0.107 4.577 4.470 0.000 0.000 0.180 360 S C 0.071 174.658 174.600 -0.021 0.000 1.242 360 S CA 0.014 58.206 58.200 -0.014 0.000 0.947 360 S CB -0.597 62.595 63.200 -0.014 0.000 1.519 360 S HN 0.475 nan 8.310 nan 0.000 0.439 361 T N 1.695 116.238 114.554 -0.018 0.000 2.767 361 T HA 0.541 4.891 4.350 0.000 0.000 0.284 361 T C 0.543 175.228 174.700 -0.024 0.000 0.973 361 T CA 0.284 62.371 62.100 -0.022 0.000 0.996 361 T CB 0.562 69.421 68.868 -0.014 0.000 0.927 361 T HN 0.643 nan 8.240 nan 0.000 0.456 362 G N 3.877 112.655 108.800 -0.035 0.000 2.704 362 G HA2 -0.103 3.857 3.960 0.000 0.000 0.338 362 G HA3 -0.103 3.857 3.960 0.000 0.000 0.338 362 G C 0.976 175.860 174.900 -0.027 0.000 0.073 362 G CA 0.105 45.184 45.100 -0.036 0.000 1.219 362 G HN 1.195 nan 8.290 nan 0.000 0.578 363 G N 2.604 111.380 108.800 -0.040 0.000 2.942 363 G HA2 -0.018 3.942 3.960 0.000 0.000 0.199 363 G HA3 -0.018 3.942 3.960 0.000 0.000 0.199 363 G C 1.077 175.974 174.900 -0.003 0.000 1.440 363 G CA 0.396 45.480 45.100 -0.027 0.000 0.815 363 G HN 0.956 nan 8.290 nan 0.000 0.675 364 L N 1.774 123.003 121.223 0.011 0.000 2.540 364 L HA 0.003 4.344 4.340 0.000 0.000 0.276 364 L C 2.251 179.137 176.870 0.027 0.000 1.212 364 L CA 0.578 55.433 54.840 0.025 0.000 0.893 364 L CB 0.615 42.701 42.059 0.044 0.000 1.138 364 L HN 0.738 nan 8.230 nan 0.000 0.491 365 T N 2.467 117.035 114.554 0.023 0.000 1.859 365 T HA -0.325 4.025 4.350 0.000 0.000 0.140 365 T C 0.802 175.520 174.700 0.030 0.000 1.917 365 T CA 2.271 64.383 62.100 0.021 0.000 0.962 365 T CB -0.188 68.693 68.868 0.022 0.000 0.831 365 T HN 0.717 nan 8.240 nan 0.000 0.391 366 T N -0.660 113.919 114.554 0.043 0.000 2.940 366 T HA 0.487 4.837 4.350 0.000 0.000 0.288 366 T C 0.358 175.116 174.700 0.098 0.000 1.033 366 T CA 0.480 62.616 62.100 0.059 0.000 1.033 366 T CB 1.064 69.958 68.868 0.043 0.000 1.079 366 T HN 0.759 nan 8.240 nan 0.000 0.496 367 N N 0.034 118.824 118.700 0.150 0.000 2.951 367 N HA -0.159 4.581 4.740 0.000 0.000 0.213 367 N C -0.125 175.638 175.510 0.422 0.000 0.877 367 N CA 1.370 54.565 53.050 0.241 0.000 1.042 367 N CB -1.421 37.146 38.487 0.133 0.000 1.005 367 N HN 0.927 nan 8.380 nan 0.000 0.604 368 A N 1.199 124.157 122.820 0.230 0.000 2.409 368 A HA 0.461 4.781 4.320 0.000 0.000 0.267 368 A C -1.899 175.641 177.584 -0.073 0.000 1.127 368 A CA -0.674 51.442 52.037 0.133 0.000 0.795 368 A CB 0.252 19.280 19.000 0.047 0.000 1.061 368 A HN 0.223 nan 8.150 nan 0.000 0.502 369 P HA 0.164 nan 4.420 nan 0.000 0.268 369 P C -2.487 174.230 177.300 -0.972 0.000 1.208 369 P CA -0.815 61.439 63.100 -1.410 0.000 0.777 369 P CB -0.530 30.309 31.700 -1.435 0.000 0.875 370 P HA -0.042 nan 4.420 nan 0.000 0.270 370 P C 0.811 177.825 177.300 -0.476 0.000 1.216 370 P CA 0.411 62.992 63.100 -0.865 0.000 0.788 370 P CB 0.232 31.147 31.700 -1.309 0.000 0.883 371 Q N -0.030 119.628 119.800 -0.237 0.000 2.250 371 Q HA 0.174 4.514 4.340 0.000 0.000 0.200 371 Q C 1.371 177.378 176.000 0.011 0.000 0.941 371 Q CA 1.205 56.952 55.803 -0.093 0.000 0.872 371 Q CB -0.213 28.483 28.738 -0.070 0.000 0.965 371 Q HN 0.611 nan 8.270 nan 0.000 0.480 372 G N 0.138 108.986 108.800 0.080 0.000 3.247 372 G HA2 0.428 4.388 3.960 0.000 0.000 0.163 372 G HA3 0.428 4.388 3.960 0.000 0.000 0.163 372 G C -0.496 174.629 174.900 0.374 0.000 1.206 372 G CA -0.776 44.424 45.100 0.166 0.000 0.918 372 G HN 0.005 nan 8.290 nan 0.000 0.625 373 R N 0.128 120.843 120.500 0.360 0.000 2.734 373 R HA 0.266 4.606 4.340 0.000 0.000 0.395 373 R C -1.280 175.373 176.300 0.589 0.000 1.096 373 R CA -0.268 56.126 56.100 0.488 0.000 1.071 373 R CB 0.790 31.251 30.300 0.268 0.000 1.348 373 R HN 0.461 nan 8.270 nan 0.000 0.600 374 D N -0.386 120.313 120.400 0.498 0.000 2.264 374 D HA 0.069 4.709 4.640 0.000 0.000 0.250 374 D C 1.389 177.796 176.300 0.178 0.000 1.113 374 D CA -0.386 53.784 54.000 0.282 0.000 0.871 374 D CB 1.543 42.429 40.800 0.144 0.000 1.167 374 D HN -0.121 nan 8.370 nan 0.000 0.447 375 V N 3.091 122.862 119.914 -0.238 0.000 2.594 375 V HA -0.184 3.936 4.120 0.000 0.000 0.253 375 V C 1.916 177.800 176.094 -0.349 0.000 1.069 375 V CA 1.141 62.960 62.300 -0.800 0.000 1.082 375 V CB -0.635 30.688 31.823 -0.833 0.000 0.680 375 V HN 0.567 nan 8.190 nan 0.000 0.469 376 V N -0.289 119.549 119.914 -0.127 0.000 2.374 376 V HA -0.100 4.020 4.120 0.000 0.000 0.241 376 V C 2.402 178.514 176.094 0.030 0.000 1.034 376 V CA 1.342 63.615 62.300 -0.044 0.000 1.037 376 V CB -0.635 31.169 31.823 -0.033 0.000 0.682 376 V HN 0.477 nan 8.190 nan 0.000 0.463 377 E N -0.528 119.692 120.200 0.034 0.000 2.086 377 E HA -0.308 4.042 4.350 0.000 0.000 0.200 377 E C 2.023 178.646 176.600 0.037 0.000 1.012 377 E CA 2.304 58.701 56.400 -0.005 0.000 0.812 377 E CB -0.274 29.376 29.700 -0.083 0.000 0.743 377 E HN 0.712 nan 8.360 nan 0.000 0.453 378 W N 0.910 122.273 121.300 0.105 0.000 2.409 378 W HA -0.019 4.641 4.660 0.000 0.000 0.299 378 W C 2.255 178.951 176.519 0.296 0.000 1.203 378 W CA 0.303 57.792 57.345 0.241 0.000 1.298 378 W CB -0.357 29.271 29.460 0.280 0.000 1.127 378 W HN 0.027 nan 8.180 nan 0.000 0.528 379 L N -0.065 121.360 121.223 0.337 0.000 2.127 379 L HA -0.155 4.186 4.340 0.000 0.000 0.211 379 L C 2.503 179.545 176.870 0.287 0.000 1.089 379 L CA 1.601 56.602 54.840 0.268 0.000 0.757 379 L CB -1.020 41.087 42.059 0.081 0.000 0.899 379 L HN 0.132 nan 8.230 nan 0.000 0.434 380 G N -1.281 107.650 108.800 0.218 0.000 2.394 380 G HA2 -0.331 3.629 3.960 0.000 0.000 0.214 380 G HA3 -0.331 3.629 3.960 0.000 0.000 0.214 380 G C 1.215 176.238 174.900 0.204 0.000 1.176 380 G CA 0.475 45.671 45.100 0.160 0.000 0.786 380 G HN 0.540 nan 8.290 nan 0.000 0.533 381 W N 0.675 122.018 121.300 0.072 0.000 2.331 381 W HA -0.092 4.568 4.660 0.000 0.000 0.291 381 W C 1.978 178.624 176.519 0.212 0.000 1.214 381 W CA 1.370 58.761 57.345 0.076 0.000 1.228 381 W CB -0.301 29.136 29.460 -0.039 0.000 1.135 381 W HN 0.115 nan 8.180 nan 0.000 0.537 382 F N 1.471 121.534 119.950 0.187 0.000 2.163 382 F HA -0.118 4.409 4.527 0.000 0.000 0.297 382 F C 2.411 178.164 175.800 -0.079 0.000 1.094 382 F CA 2.120 60.128 58.000 0.013 0.000 1.290 382 F CB -0.780 38.370 39.000 0.251 0.000 1.017 382 F HN -0.203 nan 8.300 nan 0.000 0.483 383 E N 0.389 120.591 120.200 0.003 0.000 2.048 383 E HA -0.282 4.068 4.350 0.000 0.000 0.202 383 E C 1.991 178.472 176.600 -0.197 0.000 1.021 383 E CA 1.815 58.149 56.400 -0.109 0.000 0.825 383 E CB -0.694 29.000 29.700 -0.009 0.000 0.756 383 E HN 0.441 nan 8.360 nan 0.000 0.454 384 D N 0.257 120.553 120.400 -0.174 0.000 2.190 384 D HA -0.169 4.471 4.640 0.000 0.000 0.200 384 D C 1.671 177.785 176.300 -0.310 0.000 0.992 384 D CA 1.070 54.946 54.000 -0.207 0.000 0.854 384 D CB -0.061 40.631 40.800 -0.181 0.000 0.936 384 D HN 0.079 nan 8.370 nan 0.000 0.462 385 Q N -0.131 119.385 119.800 -0.474 0.000 2.365 385 Q HA 0.096 4.436 4.340 0.000 0.000 0.203 385 Q C -0.344 175.410 176.000 -0.411 0.000 0.929 385 Q CA 0.074 55.577 55.803 -0.500 0.000 0.948 385 Q CB -0.222 28.081 28.738 -0.725 0.000 1.043 385 Q HN 0.272 nan 8.270 nan 0.000 0.505 386 N N -0.537 117.937 118.700 -0.376 0.000 2.937 386 N HA -0.181 4.559 4.740 0.000 0.000 0.248 386 N C -0.949 174.308 175.510 -0.422 0.000 1.069 386 N CA 0.506 53.371 53.050 -0.307 0.000 0.822 386 N CB -0.538 37.823 38.487 -0.210 0.000 1.122 386 N HN 0.204 nan 8.380 nan 0.000 0.554 387 R N -1.021 119.027 120.500 -0.754 0.000 3.591 387 R HA -0.234 4.106 4.340 0.000 0.000 0.268 387 R C -0.474 175.366 176.300 -0.767 0.000 1.102 387 R CA 1.284 56.682 56.100 -1.169 0.000 0.732 387 R CB -1.344 28.708 30.300 -0.414 0.000 1.117 387 R HN 0.442 nan 8.270 nan 0.000 0.472 388 K N 0.945 120.983 120.400 -0.603 0.000 2.640 388 K HA 0.268 4.588 4.320 0.000 0.000 0.245 388 K C -2.394 174.206 176.600 0.000 0.000 0.962 388 K CA -1.920 54.293 56.287 -0.124 0.000 0.896 388 K CB 1.672 34.115 32.500 -0.096 0.000 1.147 388 K HN -0.223 nan 8.250 nan 0.000 0.445 389 P HA -0.090 nan 4.420 nan 0.000 0.263 389 P C 0.022 177.403 177.300 0.136 0.000 1.175 389 P CA 0.103 63.401 63.100 0.330 0.000 0.761 389 P CB 0.435 32.319 31.700 0.307 0.000 0.794 390 T N 0.592 115.213 114.554 0.112 0.000 2.734 390 T HA 0.153 4.503 4.350 0.000 0.000 0.314 390 T C -1.621 173.114 174.700 0.058 0.000 1.057 390 T CA -1.035 61.108 62.100 0.071 0.000 1.047 390 T CB -0.385 68.572 68.868 0.148 0.000 0.991 390 T HN 0.268 nan 8.240 nan 0.000 0.540 391 P HA 0.170 nan 4.420 nan 0.000 0.245 391 P C 0.614 177.945 177.300 0.051 0.000 1.206 391 P CA 0.408 63.541 63.100 0.055 0.000 0.781 391 P CB 0.070 31.803 31.700 0.054 0.000 0.994 392 D N 0.541 120.970 120.400 0.048 0.000 2.197 392 D HA -0.083 4.557 4.640 0.000 0.000 0.212 392 D C 2.004 178.280 176.300 -0.040 0.000 0.963 392 D CA 0.752 54.786 54.000 0.058 0.000 0.864 392 D CB -0.507 40.373 40.800 0.134 0.000 1.009 392 D HN -0.021 nan 8.370 nan 0.000 0.479 393 M N -1.036 118.364 119.600 -0.335 0.000 2.358 393 M HA -0.036 4.444 4.480 0.000 0.000 0.264 393 M C 1.913 178.124 176.300 -0.148 0.000 1.064 393 M CA 1.151 56.085 55.300 -0.610 0.000 1.093 393 M CB -0.331 31.631 32.600 -1.063 0.000 1.401 393 M HN 0.032 nan 8.290 nan 0.000 0.440 394 M N 0.953 120.523 119.600 -0.049 0.000 2.200 394 M HA -0.076 4.404 4.480 0.000 0.000 0.265 394 M C 2.214 178.522 176.300 0.013 0.000 1.066 394 M CA 1.768 57.077 55.300 0.015 0.000 1.127 394 M CB -0.335 32.315 32.600 0.084 0.000 1.379 394 M HN 0.354 nan 8.290 nan 0.000 0.420 395 Q N -1.235 118.589 119.800 0.040 0.000 2.167 395 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 395 Q C 1.883 177.910 176.000 0.045 0.000 0.970 395 Q CA 1.756 57.588 55.803 0.048 0.000 0.855 395 Q CB -0.600 28.180 28.738 0.070 0.000 0.911 395 Q HN 0.684 nan 8.270 nan 0.000 0.438 396 Y N -0.212 120.061 120.300 -0.045 0.000 2.097 396 Y HA -0.262 4.289 4.550 0.000 0.000 0.282 396 Y C 2.029 177.848 175.900 -0.134 0.000 1.152 396 Y CA 1.989 60.070 58.100 -0.032 0.000 1.136 396 Y CB -0.449 38.059 38.460 0.079 0.000 0.975 396 Y HN 0.195 nan 8.280 nan 0.000 0.498 397 A N 0.298 122.995 122.820 -0.204 0.000 1.908 397 A HA -0.257 4.063 4.320 0.000 0.000 0.218 397 A C 2.272 179.653 177.584 -0.338 0.000 1.181 397 A CA 2.029 53.754 52.037 -0.520 0.000 0.627 397 A CB -0.802 17.452 19.000 -1.243 0.000 0.818 397 A HN 0.551 nan 8.150 nan 0.000 0.445 398 K N -0.512 119.789 120.400 -0.164 0.000 2.057 398 K HA -0.124 4.196 4.320 0.000 0.000 0.207 398 K C 2.189 178.733 176.600 -0.093 0.000 1.049 398 K CA 1.262 57.521 56.287 -0.047 0.000 0.931 398 K CB -0.181 32.323 32.500 0.007 0.000 0.714 398 K HN 0.404 nan 8.250 nan 0.000 0.440 399 R N -0.427 119.986 120.500 -0.145 0.000 2.189 399 R HA -0.055 4.285 4.340 0.000 0.000 0.223 399 R C 1.896 178.069 176.300 -0.210 0.000 1.092 399 R CA 0.924 56.929 56.100 -0.159 0.000 0.989 399 R CB -0.009 30.194 30.300 -0.161 0.000 0.876 399 R HN 0.207 nan 8.270 nan 0.000 0.457 400 A N 0.187 122.835 122.820 -0.286 0.000 2.195 400 A HA 0.021 4.341 4.320 0.000 0.000 0.210 400 A C 1.894 179.383 177.584 -0.159 0.000 1.165 400 A CA 0.576 52.446 52.037 -0.278 0.000 0.806 400 A CB 0.248 19.008 19.000 -0.400 0.000 0.847 400 A HN 0.199 nan 8.150 nan 0.000 0.482 401 V N -2.823 117.028 119.914 -0.105 0.000 2.996 401 V HA 0.249 4.370 4.120 0.000 0.000 0.235 401 V C 1.210 177.286 176.094 -0.030 0.000 1.205 401 V CA 0.316 62.592 62.300 -0.040 0.000 1.225 401 V CB -1.400 30.441 31.823 0.031 0.000 0.995 401 V HN 0.502 nan 8.190 nan 0.000 0.484 402 M N 2.631 122.216 119.600 -0.025 0.000 2.235 402 M HA 0.223 4.703 4.480 0.000 0.000 0.336 402 M C 0.909 177.188 176.300 -0.035 0.000 1.146 402 M CA 1.538 56.823 55.300 -0.024 0.000 1.018 402 M CB -0.036 32.551 32.600 -0.022 0.000 1.694 402 M HN 1.358 nan 8.290 nan 0.000 0.451 403 S N 0.509 116.193 115.700 -0.028 0.000 3.315 403 S HA -0.121 4.349 4.470 0.000 0.000 0.283 403 S C -0.468 174.113 174.600 -0.031 0.000 1.279 403 S CA 0.767 58.949 58.200 -0.029 0.000 0.984 403 S CB -2.469 60.710 63.200 -0.035 0.000 1.184 403 S HN 0.798 nan 8.310 nan 0.000 0.653 404 L N 0.839 122.045 121.223 -0.029 0.000 2.343 404 L HA 0.801 5.141 4.340 0.000 0.000 0.275 404 L C 0.456 177.315 176.870 -0.018 0.000 1.056 404 L CA -0.525 54.300 54.840 -0.026 0.000 0.804 404 L CB 1.532 43.575 42.059 -0.025 0.000 1.203 404 L HN 0.389 nan 8.230 nan 0.000 0.440 405 Q N -0.100 119.690 119.800 -0.016 0.000 2.615 405 Q HA 0.595 4.935 4.340 0.000 0.000 0.298 405 Q C -0.228 175.767 176.000 -0.008 0.000 1.023 405 Q CA -0.044 55.752 55.803 -0.011 0.000 0.768 405 Q CB 2.171 30.902 28.738 -0.010 0.000 1.500 405 Q HN 0.722 nan 8.270 nan 0.000 0.441 406 G N 0.905 109.702 108.800 -0.004 0.000 2.326 406 G HA2 -0.217 3.743 3.960 0.000 0.000 0.286 406 G HA3 -0.217 3.743 3.960 0.000 0.000 0.286 406 G C -0.890 174.011 174.900 0.002 0.000 1.096 406 G CA 0.029 45.128 45.100 -0.001 0.000 1.003 406 G HN 0.284 nan 8.290 nan 0.000 0.503 407 L N 0.494 121.719 121.223 0.003 0.000 2.262 407 L HA 0.436 4.776 4.340 0.000 0.000 0.288 407 L C 1.225 178.103 176.870 0.013 0.000 1.035 407 L CA -0.908 53.937 54.840 0.007 0.000 0.820 407 L CB 0.905 42.967 42.059 0.005 0.000 1.204 407 L HN 0.247 nan 8.230 nan 0.000 0.424 408 R N 1.827 122.338 120.500 0.018 0.000 2.590 408 R HA 0.086 4.426 4.340 0.000 0.000 0.274 408 R C -0.014 176.304 176.300 0.030 0.000 1.061 408 R CA -0.347 55.767 56.100 0.023 0.000 1.081 408 R CB 0.571 30.886 30.300 0.026 0.000 0.984 408 R HN 0.453 nan 8.270 nan 0.000 0.448 409 E N 2.268 122.486 120.200 0.029 0.000 2.414 409 E HA -0.101 4.249 4.350 0.000 0.000 0.263 409 E C -0.318 176.309 176.600 0.045 0.000 1.000 409 E CA 0.418 56.838 56.400 0.033 0.000 0.914 409 E CB 0.341 30.058 29.700 0.028 0.000 0.948 409 E HN 0.298 nan 8.360 nan 0.000 0.444 410 K N 1.077 121.510 120.400 0.056 0.000 3.251 410 K HA -0.133 4.187 4.320 0.000 0.000 0.282 410 K C -0.704 175.946 176.600 0.083 0.000 1.201 410 K CA 1.119 57.448 56.287 0.071 0.000 0.827 410 K CB -2.527 30.010 32.500 0.063 0.000 1.286 410 K HN 0.762 nan 8.250 nan 0.000 0.503 411 T N -2.086 112.517 114.554 0.082 0.000 2.925 411 T HA 0.570 4.920 4.350 0.000 0.000 0.285 411 T C 1.576 176.337 174.700 0.100 0.000 1.021 411 T CA -0.571 61.577 62.100 0.081 0.000 1.042 411 T CB 1.423 70.323 68.868 0.054 0.000 1.037 411 T HN 0.130 nan 8.240 nan 0.000 0.481 412 I N -0.163 120.448 120.570 0.068 0.000 2.850 412 I HA 0.208 4.378 4.170 0.000 0.000 0.266 412 I C 1.991 178.151 176.117 0.071 0.000 1.257 412 I CA 0.988 62.309 61.300 0.035 0.000 1.465 412 I CB -1.030 36.858 38.000 -0.186 0.000 1.091 412 I HN 0.746 nan 8.210 nan 0.000 0.467 413 G N 0.928 109.754 108.800 0.044 0.000 2.404 413 G HA2 -0.210 3.750 3.960 0.000 0.000 0.214 413 G HA3 -0.210 3.750 3.960 0.000 0.000 0.214 413 G C 1.669 176.597 174.900 0.048 0.000 1.189 413 G CA 0.627 45.747 45.100 0.033 0.000 0.789 413 G HN 0.471 nan 8.290 nan 0.000 0.533 414 K N -0.587 119.847 120.400 0.056 0.000 2.211 414 K HA -0.087 4.233 4.320 0.000 0.000 0.203 414 K C 2.059 178.681 176.600 0.037 0.000 1.050 414 K CA 0.783 57.092 56.287 0.036 0.000 0.945 414 K CB -0.271 32.251 32.500 0.036 0.000 0.732 414 K HN 0.415 nan 8.250 nan 0.000 0.451 415 Y N 0.772 121.063 120.300 -0.015 0.000 2.114 415 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 415 Y C 2.042 177.920 175.900 -0.036 0.000 1.143 415 Y CA 1.925 60.011 58.100 -0.023 0.000 1.135 415 Y CB -0.418 38.062 38.460 0.033 0.000 0.980 415 Y HN 0.113 nan 8.280 nan 0.000 0.499 416 A N 0.625 123.437 122.820 -0.013 0.000 1.877 416 A HA -0.242 4.078 4.320 0.000 0.000 0.216 416 A C 2.305 179.847 177.584 -0.070 0.000 1.186 416 A CA 2.075 54.093 52.037 -0.032 0.000 0.620 416 A CB -0.879 18.215 19.000 0.157 0.000 0.822 416 A HN 0.556 nan 8.150 nan 0.000 0.443 417 K N -0.307 120.071 120.400 -0.037 0.000 2.147 417 K HA -0.093 4.227 4.320 0.000 0.000 0.205 417 K C 2.064 178.609 176.600 -0.090 0.000 1.049 417 K CA 1.503 57.774 56.287 -0.027 0.000 0.936 417 K CB -0.167 32.322 32.500 -0.018 0.000 0.722 417 K HN 0.406 nan 8.250 nan 0.000 0.446 418 S N 0.588 116.190 115.700 -0.164 0.000 2.423 418 S HA -0.127 4.343 4.470 0.000 0.000 0.231 418 S C 1.632 176.062 174.600 -0.283 0.000 1.014 418 S CA 1.405 59.491 58.200 -0.190 0.000 0.965 418 S CB -0.080 63.007 63.200 -0.187 0.000 0.785 418 S HN 0.413 nan 8.310 nan 0.000 0.495 419 E N -0.154 119.759 120.200 -0.478 0.000 2.318 419 E HA 0.141 4.491 4.350 0.000 0.000 0.193 419 E C 1.051 177.259 176.600 -0.653 0.000 0.998 419 E CA 0.740 56.727 56.400 -0.688 0.000 0.859 419 E CB 0.033 29.051 29.700 -1.136 0.000 0.812 419 E HN 0.585 nan 8.360 nan 0.000 0.492 420 F N -0.714 119.167 119.950 -0.116 0.000 2.667 420 F HA 0.226 4.753 4.527 0.000 0.000 0.288 420 F C 0.660 176.427 175.800 -0.055 0.000 1.086 420 F CA -0.578 57.383 58.000 -0.066 0.000 1.297 420 F CB 0.699 39.666 39.000 -0.055 0.000 1.059 420 F HN -0.147 nan 8.300 nan 0.000 0.624 421 D N 2.925 123.377 120.400 0.087 0.000 2.453 421 D HA 0.233 4.873 4.640 0.000 0.000 0.223 421 D C -0.376 175.929 176.300 0.009 0.000 1.183 421 D CA 0.329 54.353 54.000 0.039 0.000 0.933 421 D CB -0.151 40.657 40.800 0.014 0.000 1.038 421 D HN 0.385 nan 8.370 nan 0.000 0.513 422 K N 0.000 120.412 120.400 0.019 0.000 2.780 422 K HA 0.000 4.320 4.320 0.000 0.000 0.191 422 K CA 0.000 56.291 56.287 0.006 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