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 2dw7_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVRIVDVREI TKPISSPIRN AYIDFTKMTT SLVAVVTDVV REGKRVVGYG DATA SEQUENCE FNSNGRYGQG GLIRERFASR ILEADPKKLL NEAGDNLDPD KVWAAMMINE DATA SEQUENCE KPGGHGERSV AVGTIDMAVW DAVAKIAGKP LFRLLAERHG VKANPRVFVY DATA SEQUENCE AAGGYYYPGK GLSMLRGEMR GYLDRGYNVV KMKIGGAPIE EDRMRIEAVL DATA SEQUENCE EEIGKDAQLA VDANGRFNLE TGIAYAKMLR DYPLFWYEEV GDPLDYALQA DATA SEQUENCE ALAEFYPGPM ATGENLFSHQ DARNLLRYGG MRPDRDWLQF DCALSYGLCE DATA SEQUENCE YQRTLEVLKT HGWSPSRCIP HGGHQMSLNI AAGLGLGGNE SYPDLFQPYG DATA SEQUENCE GFPDGVRVEN GHITMPDLPG IGFEGKSDLY KEMKALAE 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 0.000 174.597 174.600 -0.005 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 V N 5.505 125.414 119.914 -0.008 0.000 2.357 3 V HA 0.685 4.805 4.120 0.000 0.000 0.281 3 V C -0.000 176.087 176.094 -0.012 0.000 1.015 3 V CA -0.489 61.804 62.300 -0.011 0.000 0.827 3 V CB 1.188 33.002 31.823 -0.016 0.000 1.018 3 V HN 0.826 nan 8.190 nan 0.000 0.432 4 R N 4.199 124.693 120.500 -0.010 0.000 2.604 4 R HA 0.616 4.956 4.340 0.000 0.000 0.281 4 R C -1.358 174.936 176.300 -0.009 0.000 1.020 4 R CA -0.806 55.288 56.100 -0.009 0.000 0.899 4 R CB 1.949 32.246 30.300 -0.005 0.000 1.205 4 R HN 0.640 nan 8.270 nan 0.000 0.450 5 I N 5.077 125.642 120.570 -0.009 0.000 2.347 5 I HA 0.055 4.226 4.170 0.000 0.000 0.294 5 I C 1.029 177.144 176.117 -0.002 0.000 1.090 5 I CA -0.212 61.084 61.300 -0.007 0.000 1.314 5 I CB 1.454 39.450 38.000 -0.006 0.000 1.423 5 I HN 0.483 nan 8.210 nan 0.000 0.503 6 V N 4.191 124.104 119.914 -0.001 0.000 3.306 6 V HA 0.051 4.171 4.120 0.000 0.000 0.264 6 V C 0.275 176.372 176.094 0.005 0.000 1.149 6 V CA 1.086 63.387 62.300 0.002 0.000 1.143 6 V CB -0.791 31.034 31.823 0.003 0.000 0.767 6 V HN 0.799 nan 8.190 nan 0.000 0.476 7 D N -1.983 118.421 120.400 0.006 0.000 2.766 7 D HA 0.277 4.917 4.640 0.000 0.000 0.244 7 D C -1.550 174.758 176.300 0.014 0.000 1.198 7 D CA -0.165 53.842 54.000 0.011 0.000 0.739 7 D CB 2.387 43.196 40.800 0.014 0.000 1.379 7 D HN -0.217 nan 8.370 nan 0.000 0.437 8 V N 3.169 123.096 119.914 0.022 0.000 2.439 8 V HA 0.453 4.573 4.120 0.000 0.000 0.277 8 V C 0.290 176.407 176.094 0.038 0.000 1.008 8 V CA -0.663 61.657 62.300 0.032 0.000 0.846 8 V CB 1.194 33.040 31.823 0.039 0.000 1.031 8 V HN 0.344 nan 8.190 nan 0.000 0.441 9 R N 2.498 123.026 120.500 0.046 0.000 2.528 9 R HA 0.672 5.012 4.340 0.000 0.000 0.271 9 R C -0.364 175.972 176.300 0.060 0.000 1.056 9 R CA -0.492 55.638 56.100 0.050 0.000 1.117 9 R CB 1.768 32.102 30.300 0.058 0.000 1.085 9 R HN 0.631 nan 8.270 nan 0.000 0.530 10 E N 2.102 122.330 120.200 0.047 0.000 2.413 10 E HA 0.448 4.798 4.350 0.000 0.000 0.277 10 E C -1.623 174.994 176.600 0.028 0.000 0.958 10 E CA -0.777 55.649 56.400 0.043 0.000 0.779 10 E CB 2.408 32.131 29.700 0.037 0.000 1.278 10 E HN 0.527 nan 8.360 nan 0.000 0.456 11 I N 1.294 121.874 120.570 0.016 0.000 2.743 11 I HA 0.264 4.434 4.170 0.000 0.000 0.292 11 I C -1.269 174.833 176.117 -0.025 0.000 1.343 11 I CA -0.225 61.075 61.300 -0.000 0.000 1.038 11 I CB 2.255 40.258 38.000 0.004 0.000 1.311 11 I HN 0.377 nan 8.210 nan 0.000 0.426 12 T N 6.555 121.092 114.554 -0.029 0.000 2.845 12 T HA 0.487 4.837 4.350 0.000 0.000 0.288 12 T C -0.629 174.033 174.700 -0.064 0.000 0.980 12 T CA -0.643 61.427 62.100 -0.050 0.000 1.071 12 T CB 0.918 69.769 68.868 -0.028 0.000 0.941 12 T HN 0.318 nan 8.240 nan 0.000 0.487 13 K N 3.713 124.039 120.400 -0.123 0.000 2.371 13 K HA 0.478 4.798 4.320 0.000 0.000 0.251 13 K C -2.718 173.825 176.600 -0.095 0.000 0.934 13 K CA -2.315 53.903 56.287 -0.115 0.000 0.798 13 K CB 2.265 34.636 32.500 -0.214 0.000 1.204 13 K HN 0.331 nan 8.250 nan 0.000 0.427 14 P HA 0.376 nan 4.420 nan 0.000 0.281 14 P C -0.050 177.278 177.300 0.046 0.000 1.249 14 P CA -0.480 62.631 63.100 0.018 0.000 0.810 14 P CB 0.575 32.296 31.700 0.035 0.000 1.008 15 I N -1.778 118.838 120.570 0.078 0.000 2.788 15 I HA 0.196 4.366 4.170 0.000 0.000 0.322 15 I C -0.209 176.034 176.117 0.210 0.000 1.494 15 I CA -0.517 60.878 61.300 0.159 0.000 0.814 15 I CB 0.090 38.201 38.000 0.185 0.000 1.795 15 I HN 0.040 nan 8.210 nan 0.000 0.607 16 S N 0.923 116.710 115.700 0.146 0.000 2.654 16 S HA 0.938 5.408 4.470 0.000 0.000 0.283 16 S C 0.131 174.804 174.600 0.123 0.000 1.180 16 S CA -0.026 58.273 58.200 0.166 0.000 1.021 16 S CB 1.917 65.195 63.200 0.131 0.000 1.018 16 S HN 0.693 nan 8.310 nan 0.000 0.532 17 S N -0.804 114.981 115.700 0.141 0.000 2.643 17 S HA 0.473 4.943 4.470 0.000 0.000 0.266 17 S C -3.159 171.513 174.600 0.121 0.000 1.130 17 S CA -1.063 57.201 58.200 0.107 0.000 0.817 17 S CB 0.493 63.725 63.200 0.053 0.000 1.107 17 S HN 0.367 nan 8.310 nan 0.000 0.471 18 P HA 0.293 nan 4.420 nan 0.000 0.242 18 P C -0.020 177.295 177.300 0.025 0.000 1.197 18 P CA 0.033 63.098 63.100 -0.058 0.000 0.765 18 P CB -0.271 31.166 31.700 -0.439 0.000 0.936 19 I N 0.658 121.315 120.570 0.144 0.000 2.906 19 I HA -0.101 4.069 4.170 0.000 0.000 0.302 19 I C 1.062 177.302 176.117 0.205 0.000 1.220 19 I CA 1.010 62.341 61.300 0.051 0.000 1.441 19 I CB -0.279 37.411 38.000 -0.516 0.000 1.336 19 I HN -0.067 nan 8.210 nan 0.000 0.565 20 R N 4.725 125.463 120.500 0.396 0.000 2.698 20 R HA 0.474 4.814 4.340 0.000 0.000 0.275 20 R C -1.182 175.547 176.300 0.715 0.000 1.001 20 R CA -0.719 55.691 56.100 0.516 0.000 0.896 20 R CB 1.810 32.317 30.300 0.345 0.000 1.218 20 R HN 0.833 nan 8.270 nan 0.000 0.462 21 N N 0.687 119.762 118.700 0.624 0.000 2.966 21 N HA 0.344 5.084 4.740 0.000 0.000 0.314 21 N C 0.366 176.108 175.510 0.388 0.000 1.397 21 N CA -0.298 53.068 53.050 0.526 0.000 0.776 21 N CB 0.613 39.374 38.487 0.458 0.000 1.576 21 N HN 0.406 nan 8.380 nan 0.000 0.592 22 A N -1.576 121.430 122.820 0.310 0.000 2.131 22 A HA -0.102 4.218 4.320 0.000 0.000 0.220 22 A C 1.181 178.859 177.584 0.157 0.000 1.158 22 A CA 1.231 53.378 52.037 0.183 0.000 0.665 22 A CB -1.061 18.000 19.000 0.102 0.000 0.795 22 A HN 0.702 nan 8.150 nan 0.000 0.460 23 Y N -2.715 117.646 120.300 0.101 0.000 2.638 23 Y HA 0.480 5.030 4.550 0.000 0.000 0.275 23 Y C 0.188 176.139 175.900 0.085 0.000 1.122 23 Y CA -0.184 57.959 58.100 0.072 0.000 1.266 23 Y CB 0.744 39.234 38.460 0.049 0.000 1.317 23 Y HN 0.178 nan 8.280 nan 0.000 0.501 24 I N 0.050 120.826 120.570 0.344 0.000 3.074 24 I HA 0.240 4.410 4.170 0.000 0.000 0.310 24 I C -1.428 174.856 176.117 0.278 0.000 1.153 24 I CA -0.888 60.552 61.300 0.234 0.000 0.993 24 I CB 1.960 40.022 38.000 0.103 0.000 1.237 24 I HN 0.121 nan 8.210 nan 0.000 0.443 25 D N 1.581 122.097 120.400 0.194 0.000 2.575 25 D HA 0.353 4.993 4.640 0.000 0.000 0.236 25 D C -0.660 175.771 176.300 0.218 0.000 1.075 25 D CA -0.331 53.848 54.000 0.298 0.000 0.860 25 D CB 0.899 41.813 40.800 0.191 0.000 1.475 25 D HN 0.201 nan 8.370 nan 0.000 0.474 26 F N 0.886 120.876 119.950 0.067 0.000 2.701 26 F HA 0.200 4.727 4.527 0.000 0.000 0.295 26 F C 2.083 177.915 175.800 0.054 0.000 1.165 26 F CA -0.331 57.695 58.000 0.042 0.000 1.399 26 F CB -0.423 38.598 39.000 0.034 0.000 0.996 26 F HN 0.385 nan 8.300 nan 0.000 0.513 27 T N -0.147 114.513 114.554 0.177 0.000 2.685 27 T HA -0.198 4.152 4.350 0.000 0.000 0.268 27 T C 1.814 176.585 174.700 0.119 0.000 1.034 27 T CA 1.556 63.730 62.100 0.123 0.000 1.149 27 T CB -0.019 68.900 68.868 0.086 0.000 0.860 27 T HN 0.063 nan 8.240 nan 0.000 0.449 28 K N -0.050 120.436 120.400 0.144 0.000 2.478 28 K HA 0.333 4.653 4.320 0.000 0.000 0.205 28 K C 0.070 176.825 176.600 0.258 0.000 1.033 28 K CA -0.331 56.057 56.287 0.169 0.000 1.091 28 K CB 0.181 32.766 32.500 0.141 0.000 0.844 28 K HN 0.279 nan 8.250 nan 0.000 0.507 29 M N 2.351 122.038 119.600 0.145 0.000 2.251 29 M HA -0.029 4.451 4.480 0.000 0.000 0.343 29 M C 0.259 176.581 176.300 0.037 0.000 1.245 29 M CA 0.642 55.918 55.300 -0.040 0.000 1.061 29 M CB 0.205 32.765 32.600 -0.067 0.000 1.723 29 M HN 0.325 nan 8.290 nan 0.000 0.449 30 T N 0.823 115.379 114.554 0.003 0.000 2.804 30 T HA 0.861 5.211 4.350 0.000 0.000 0.290 30 T C -0.489 174.159 174.700 -0.087 0.000 1.099 30 T CA -0.791 61.310 62.100 0.000 0.000 1.011 30 T CB 1.821 70.732 68.868 0.073 0.000 1.291 30 T HN 0.739 nan 8.240 nan 0.000 0.523 31 T N -0.345 114.131 114.554 -0.131 0.000 2.885 31 T HA 0.579 4.929 4.350 0.000 0.000 0.322 31 T C -1.387 173.212 174.700 -0.168 0.000 1.387 31 T CA -0.534 61.466 62.100 -0.167 0.000 1.041 31 T CB 1.710 70.418 68.868 -0.268 0.000 1.287 31 T HN 0.735 nan 8.240 nan 0.000 0.491 32 S N 2.465 118.108 115.700 -0.095 0.000 2.457 32 S HA 0.629 5.099 4.470 0.000 0.000 0.289 32 S C -0.731 173.852 174.600 -0.027 0.000 1.163 32 S CA -0.579 57.586 58.200 -0.058 0.000 1.078 32 S CB 0.821 64.013 63.200 -0.013 0.000 0.987 32 S HN 0.619 nan 8.310 nan 0.000 0.482 33 L N 5.961 127.163 121.223 -0.035 0.000 2.272 33 L HA 0.634 4.974 4.340 0.000 0.000 0.289 33 L C -0.892 176.032 176.870 0.091 0.000 1.032 33 L CA -0.159 54.707 54.840 0.042 0.000 0.810 33 L CB 0.953 43.015 42.059 0.004 0.000 1.205 33 L HN 0.412 nan 8.230 nan 0.000 0.422 34 V N 4.140 124.142 119.914 0.146 0.000 2.715 34 V HA 0.917 5.037 4.120 0.000 0.000 0.310 34 V C -0.161 176.063 176.094 0.216 0.000 1.054 34 V CA -0.443 61.943 62.300 0.144 0.000 0.928 34 V CB 1.689 33.577 31.823 0.108 0.000 1.007 34 V HN 0.931 nan 8.190 nan 0.000 0.437 35 A N 3.139 126.057 122.820 0.163 0.000 2.359 35 A HA 0.780 5.100 4.320 0.000 0.000 0.303 35 A C -1.137 176.456 177.584 0.015 0.000 1.066 35 A CA -0.465 51.642 52.037 0.116 0.000 0.730 35 A CB 1.720 20.842 19.000 0.203 0.000 1.211 35 A HN 0.625 nan 8.150 nan 0.000 0.439 36 V N 3.919 123.799 119.914 -0.057 0.000 2.294 36 V HA 0.241 4.361 4.120 0.000 0.000 0.272 36 V C -0.084 175.965 176.094 -0.075 0.000 1.027 36 V CA -0.382 61.896 62.300 -0.037 0.000 0.823 36 V CB 1.093 32.906 31.823 -0.017 0.000 1.030 36 V HN 0.637 nan 8.190 nan 0.000 0.457 37 V N 5.397 125.286 119.914 -0.042 0.000 2.432 37 V HA 0.414 4.534 4.120 0.000 0.000 0.271 37 V C 0.800 176.881 176.094 -0.021 0.000 1.046 37 V CA -0.071 62.208 62.300 -0.035 0.000 0.945 37 V CB 1.327 33.146 31.823 -0.006 0.000 0.992 37 V HN 0.972 nan 8.190 nan 0.000 0.471 38 T N 0.293 114.833 114.554 -0.023 0.000 2.922 38 T HA 0.430 4.780 4.350 0.000 0.000 0.281 38 T C 0.402 175.100 174.700 -0.004 0.000 1.005 38 T CA -0.214 61.877 62.100 -0.014 0.000 0.982 38 T CB 1.804 70.661 68.868 -0.017 0.000 1.158 38 T HN 0.660 nan 8.240 nan 0.000 0.566 39 D N -0.670 119.729 120.400 -0.002 0.000 2.398 39 D HA 0.129 4.770 4.640 0.000 0.000 0.210 39 D C 0.340 176.642 176.300 0.004 0.000 1.094 39 D CA -0.275 53.727 54.000 0.003 0.000 0.839 39 D CB -0.470 40.331 40.800 0.002 0.000 0.963 39 D HN 0.346 nan 8.370 nan 0.000 0.506 40 V N 1.148 121.063 119.914 0.001 0.000 2.614 40 V HA 0.196 4.316 4.120 0.000 0.000 0.291 40 V C 0.324 176.423 176.094 0.009 0.000 1.049 40 V CA -0.737 61.565 62.300 0.003 0.000 1.038 40 V CB 1.756 33.578 31.823 -0.002 0.000 0.980 40 V HN 0.114 nan 8.190 nan 0.000 0.481 41 V N 7.037 126.958 119.914 0.011 0.000 2.448 41 V HA 0.665 4.785 4.120 0.000 0.000 0.295 41 V C -0.442 175.662 176.094 0.016 0.000 1.025 41 V CA -0.553 61.757 62.300 0.016 0.000 0.859 41 V CB 1.447 33.281 31.823 0.017 0.000 0.988 41 V HN 0.872 nan 8.190 nan 0.000 0.431 42 R N 5.116 125.628 120.500 0.021 0.000 2.502 42 R HA 0.476 4.816 4.340 0.000 0.000 0.300 42 R C -0.515 175.799 176.300 0.024 0.000 0.984 42 R CA -0.419 55.693 56.100 0.019 0.000 0.882 42 R CB 1.587 31.898 30.300 0.018 0.000 1.180 42 R HN 0.872 nan 8.270 nan 0.000 0.444 43 E N 1.003 121.216 120.200 0.021 0.000 2.759 43 E HA -0.192 4.158 4.350 0.000 0.000 0.280 43 E C 0.625 177.241 176.600 0.027 0.000 1.009 43 E CA 1.070 57.484 56.400 0.023 0.000 0.849 43 E CB -1.649 28.066 29.700 0.025 0.000 1.415 43 E HN 1.152 nan 8.360 nan 0.000 0.412 44 G N 0.106 108.921 108.800 0.025 0.000 2.175 44 G HA2 -0.396 3.564 3.960 0.000 0.000 0.265 44 G HA3 -0.396 3.564 3.960 0.000 0.000 0.265 44 G C 0.235 175.155 174.900 0.034 0.000 0.979 44 G CA 1.246 46.362 45.100 0.026 0.000 0.663 44 G HN 0.358 nan 8.290 nan 0.000 0.533 45 K N 0.322 120.745 120.400 0.039 0.000 2.324 45 K HA 0.488 4.808 4.320 0.000 0.000 0.253 45 K C 0.925 177.554 176.600 0.048 0.000 0.932 45 K CA -1.205 55.113 56.287 0.052 0.000 0.799 45 K CB 0.958 33.499 32.500 0.069 0.000 1.154 45 K HN 0.399 nan 8.250 nan 0.000 0.425 46 R N 2.147 122.677 120.500 0.049 0.000 2.537 46 R HA 0.122 4.462 4.340 0.000 0.000 0.280 46 R C -0.244 176.082 176.300 0.043 0.000 1.058 46 R CA -0.579 55.544 56.100 0.039 0.000 1.057 46 R CB 0.744 31.064 30.300 0.035 0.000 0.973 46 R HN 0.257 nan 8.270 nan 0.000 0.438 47 V N 4.633 124.562 119.914 0.026 0.000 2.488 47 V HA 0.289 4.409 4.120 0.000 0.000 0.277 47 V C -0.555 175.528 176.094 -0.018 0.000 1.046 47 V CA -0.246 62.065 62.300 0.018 0.000 0.986 47 V CB 1.183 33.013 31.823 0.011 0.000 0.989 47 V HN 0.628 nan 8.190 nan 0.000 0.475 48 V N 6.510 126.391 119.914 -0.055 0.000 2.531 48 V HA 0.682 4.802 4.120 0.000 0.000 0.301 48 V C 0.661 176.513 176.094 -0.403 0.000 1.034 48 V CA -0.056 62.112 62.300 -0.219 0.000 0.865 48 V CB 1.590 33.259 31.823 -0.257 0.000 0.995 48 V HN 1.070 nan 8.190 nan 0.000 0.424 49 G N 2.968 111.572 108.800 -0.327 0.000 2.377 49 G HA2 0.594 4.554 3.960 0.000 0.000 0.299 49 G HA3 0.594 4.554 3.960 0.000 0.000 0.299 49 G C -1.469 173.235 174.900 -0.326 0.000 1.150 49 G CA -0.075 44.901 45.100 -0.206 0.000 0.847 49 G HN 0.466 nan 8.290 nan 0.000 0.501 50 Y N -0.303 120.173 120.300 0.293 0.000 2.570 50 Y HA 0.776 5.327 4.550 0.001 0.000 0.345 50 Y C 0.684 176.778 175.900 0.324 0.000 1.014 50 Y CA -0.418 57.846 58.100 0.274 0.000 1.063 50 Y CB 2.800 41.421 38.460 0.268 0.000 1.272 50 Y HN 0.915 nan 8.280 nan 0.000 0.477 51 G N 0.640 109.656 108.800 0.360 0.000 2.547 51 G HA2 0.595 4.555 3.960 0.000 0.000 0.291 51 G HA3 0.595 4.555 3.960 0.000 0.000 0.291 51 G C -2.149 172.847 174.900 0.159 0.000 1.471 51 G CA -0.861 44.350 45.100 0.184 0.000 0.798 51 G HN 0.672 nan 8.290 nan 0.000 0.504 52 F N -0.777 119.174 119.950 0.001 0.000 2.693 52 F HA 0.661 5.188 4.527 0.000 0.000 0.309 52 F C -0.702 175.038 175.800 -0.099 0.000 1.129 52 F CA -1.629 56.330 58.000 -0.068 0.000 0.948 52 F CB 1.257 40.201 39.000 -0.095 0.000 1.315 52 F HN 0.622 nan 8.300 nan 0.000 0.447 53 N N 1.071 119.835 118.700 0.107 0.000 2.508 53 N HA 0.348 5.088 4.740 0.000 0.000 0.285 53 N C -0.652 174.929 175.510 0.118 0.000 1.144 53 N CA -0.429 52.623 53.050 0.004 0.000 0.978 53 N CB 1.729 40.194 38.487 -0.037 0.000 1.180 53 N HN 0.699 nan 8.380 nan 0.000 0.484 54 S N 0.772 116.535 115.700 0.106 0.000 2.580 54 S HA -0.012 4.458 4.470 0.000 0.000 0.266 54 S C 0.707 175.315 174.600 0.014 0.000 1.354 54 S CA -0.731 57.584 58.200 0.192 0.000 1.008 54 S CB 0.012 63.425 63.200 0.354 0.000 0.898 54 S HN 0.797 nan 8.310 nan 0.000 0.555 55 N N 0.120 118.711 118.700 -0.181 0.000 2.415 55 N HA 0.256 4.996 4.740 0.000 0.000 0.248 55 N C 0.957 176.383 175.510 -0.140 0.000 1.271 55 N CA 0.392 53.181 53.050 -0.435 0.000 0.913 55 N CB 0.390 38.061 38.487 -1.359 0.000 1.129 55 N HN 0.854 nan 8.380 nan 0.000 0.444 56 G N 0.678 109.324 108.800 -0.256 0.000 2.279 56 G HA2 -0.246 3.714 3.960 0.000 0.000 0.223 56 G HA3 -0.246 3.714 3.960 0.000 0.000 0.223 56 G C 0.836 175.507 174.900 -0.381 0.000 1.015 56 G CA -0.071 44.846 45.100 -0.304 0.000 0.621 56 G HN 0.586 nan 8.290 nan 0.000 0.506 57 R N -0.271 120.061 120.500 -0.281 0.000 2.437 57 R HA 0.488 4.828 4.340 0.000 0.000 0.257 57 R C 0.346 176.621 176.300 -0.042 0.000 0.927 57 R CA -0.109 55.892 56.100 -0.165 0.000 1.078 57 R CB -0.336 29.866 30.300 -0.164 0.000 1.161 57 R HN 0.784 nan 8.270 nan 0.000 0.529 58 Y N -0.940 119.287 120.300 -0.122 0.000 2.507 58 Y HA -0.192 4.358 4.550 -0.000 0.000 0.021 58 Y C 1.088 176.929 175.900 -0.098 0.000 1.703 58 Y CA 0.444 58.480 58.100 -0.107 0.000 1.418 58 Y CB -1.236 37.166 38.460 -0.097 0.000 2.064 58 Y HN 0.220 nan 8.280 nan 0.000 0.254 59 G N 0.697 109.556 108.800 0.098 0.000 2.606 59 G HA2 0.451 4.411 3.960 0.000 0.000 0.252 59 G HA3 0.451 4.411 3.960 0.000 0.000 0.252 59 G C -0.253 174.659 174.900 0.020 0.000 1.206 59 G CA -0.561 44.550 45.100 0.019 0.000 0.861 59 G HN 0.416 nan 8.290 nan 0.000 0.561 60 Q N 0.913 120.715 119.800 0.003 0.000 2.217 60 Q HA 0.194 4.534 4.340 0.000 0.000 0.340 60 Q C 1.646 177.659 176.000 0.023 0.000 0.893 60 Q CA -0.009 55.801 55.803 0.011 0.000 1.142 60 Q CB 0.753 29.494 28.738 0.005 0.000 1.288 60 Q HN 0.712 nan 8.270 nan 0.000 0.426 61 G N 0.799 109.606 108.800 0.011 0.000 2.476 61 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 61 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 61 G C 1.257 176.164 174.900 0.013 0.000 1.164 61 G CA 1.089 46.196 45.100 0.012 0.000 0.768 61 G HN 0.515 nan 8.290 nan 0.000 0.560 62 G N 0.908 109.709 108.800 0.002 0.000 2.514 62 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 62 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 62 G C 1.841 176.737 174.900 -0.006 0.000 1.198 62 G CA 0.920 46.014 45.100 -0.009 0.000 0.780 62 G HN 0.422 nan 8.290 nan 0.000 0.565 63 L N 0.119 121.357 121.223 0.025 0.000 2.046 63 L HA -0.050 4.290 4.340 0.000 0.000 0.208 63 L C 2.917 179.852 176.870 0.108 0.000 1.077 63 L CA 0.723 55.597 54.840 0.058 0.000 0.747 63 L CB -0.362 41.811 42.059 0.190 0.000 0.896 63 L HN 0.230 nan 8.230 nan 0.000 0.432 64 I N -0.796 119.865 120.570 0.152 0.000 2.179 64 I HA -0.305 3.866 4.170 0.000 0.000 0.242 64 I C 2.879 179.041 176.117 0.075 0.000 1.088 64 I CA 1.265 62.670 61.300 0.175 0.000 1.357 64 I CB -0.362 37.704 38.000 0.110 0.000 1.051 64 I HN 0.249 nan 8.210 nan 0.000 0.409 65 R N 1.085 121.599 120.500 0.025 0.000 2.062 65 R HA -0.132 4.208 4.340 0.000 0.000 0.229 65 R C 2.001 178.273 176.300 -0.046 0.000 1.128 65 R CA 1.489 57.586 56.100 -0.005 0.000 0.960 65 R CB -0.018 30.279 30.300 -0.006 0.000 0.855 65 R HN 0.391 nan 8.270 nan 0.000 0.432 66 E N -0.908 119.246 120.200 -0.076 0.000 2.371 66 E HA -0.057 4.294 4.350 0.000 0.000 0.194 66 E C 1.814 178.293 176.600 -0.201 0.000 1.012 66 E CA 0.524 56.855 56.400 -0.114 0.000 0.860 66 E CB 0.386 30.026 29.700 -0.100 0.000 0.811 66 E HN 0.210 nan 8.360 nan 0.000 0.502 67 R N -1.291 119.013 120.500 -0.327 0.000 2.622 67 R HA 0.133 4.473 4.340 0.000 0.000 0.180 67 R C 1.468 177.395 176.300 -0.622 0.000 0.813 67 R CA 0.128 55.874 56.100 -0.591 0.000 1.049 67 R CB 0.263 29.952 30.300 -1.018 0.000 1.438 67 R HN 0.064 nan 8.270 nan 0.000 0.636 68 F N 0.546 120.475 119.950 -0.034 0.000 2.374 68 F HA 0.272 4.798 4.527 -0.000 0.000 0.291 68 F C 2.333 178.114 175.800 -0.031 0.000 1.084 68 F CA 0.764 58.739 58.000 -0.042 0.000 1.413 68 F CB -0.602 38.369 39.000 -0.047 0.000 1.099 68 F HN 0.034 nan 8.300 nan 0.000 0.534 69 A N 0.456 123.345 122.820 0.114 0.000 1.902 69 A HA -0.175 4.145 4.320 0.000 0.000 0.217 69 A C 2.394 179.994 177.584 0.027 0.000 1.181 69 A CA 2.110 54.188 52.037 0.067 0.000 0.623 69 A CB -1.214 17.816 19.000 0.050 0.000 0.818 69 A HN 0.397 nan 8.150 nan 0.000 0.443 70 S N 0.174 115.870 115.700 -0.007 0.000 2.356 70 S HA -0.219 4.251 4.470 0.000 0.000 0.223 70 S C 1.992 176.583 174.600 -0.015 0.000 1.032 70 S CA 1.278 59.465 58.200 -0.022 0.000 1.005 70 S CB -0.553 62.617 63.200 -0.051 0.000 0.867 70 S HN 0.599 nan 8.310 nan 0.000 0.449 71 R N 0.774 121.263 120.500 -0.017 0.000 2.127 71 R HA 0.072 4.412 4.340 0.000 0.000 0.238 71 R C 2.262 178.569 176.300 0.013 0.000 1.134 71 R CA 1.719 57.816 56.100 -0.004 0.000 0.975 71 R CB -0.596 29.709 30.300 0.008 0.000 0.865 71 R HN 0.513 nan 8.270 nan 0.000 0.447 72 I N 0.393 120.978 120.570 0.025 0.000 2.277 72 I HA -0.218 3.952 4.170 0.000 0.000 0.243 72 I C 1.933 178.057 176.117 0.012 0.000 1.094 72 I CA 1.066 62.380 61.300 0.023 0.000 1.393 72 I CB -0.122 37.898 38.000 0.033 0.000 1.078 72 I HN 0.115 nan 8.210 nan 0.000 0.417 73 L N 0.163 121.392 121.223 0.010 0.000 2.376 73 L HA -0.096 4.244 4.340 0.000 0.000 0.219 73 L C 1.836 178.706 176.870 0.000 0.000 1.133 73 L CA 1.045 55.888 54.840 0.005 0.000 0.816 73 L CB -0.478 41.583 42.059 0.004 0.000 0.933 73 L HN 0.259 nan 8.230 nan 0.000 0.449 74 E N 0.394 120.593 120.200 -0.002 0.000 2.474 74 E HA 0.159 4.510 4.350 0.000 0.000 0.194 74 E C 0.829 177.427 176.600 -0.002 0.000 1.041 74 E CA -0.135 56.262 56.400 -0.005 0.000 0.874 74 E CB 0.352 30.046 29.700 -0.010 0.000 0.914 74 E HN 0.394 nan 8.360 nan 0.000 0.498 75 A N 1.575 124.395 122.820 0.001 0.000 2.371 75 A HA 0.046 4.366 4.320 0.000 0.000 0.257 75 A C -0.037 177.548 177.584 0.001 0.000 1.089 75 A CA -0.490 51.548 52.037 0.003 0.000 0.794 75 A CB 0.398 19.402 19.000 0.007 0.000 1.029 75 A HN -0.012 nan 8.150 nan 0.000 0.488 76 D N 2.073 122.474 120.400 0.002 0.000 2.412 76 D HA 0.149 4.789 4.640 0.000 0.000 0.257 76 D C -1.522 174.778 176.300 -0.000 0.000 1.217 76 D CA -1.509 52.491 54.000 0.000 0.000 0.897 76 D CB 0.910 41.711 40.800 0.001 0.000 1.132 76 D HN 0.131 nan 8.370 nan 0.000 0.493 77 P HA -0.135 nan 4.420 nan 0.000 0.217 77 P C 0.836 178.133 177.300 -0.005 0.000 1.148 77 P CA 1.292 64.390 63.100 -0.004 0.000 0.828 77 P CB 0.238 31.936 31.700 -0.004 0.000 0.783 78 K N -0.562 119.836 120.400 -0.004 0.000 2.439 78 K HA -0.031 4.289 4.320 0.000 0.000 0.197 78 K C 1.313 177.910 176.600 -0.004 0.000 1.041 78 K CA 0.794 57.079 56.287 -0.005 0.000 0.970 78 K CB -0.064 32.434 32.500 -0.003 0.000 0.773 78 K HN 0.161 nan 8.250 nan 0.000 0.479 79 K N 0.386 120.785 120.400 -0.002 0.000 2.397 79 K HA 0.177 4.497 4.320 0.000 0.000 0.202 79 K C 0.402 177.002 176.600 -0.001 0.000 1.022 79 K CA 0.047 56.334 56.287 -0.000 0.000 1.141 79 K CB 0.611 33.114 32.500 0.004 0.000 0.857 79 K HN 0.046 nan 8.250 nan 0.000 0.514 80 L N 1.260 122.479 121.223 -0.006 0.000 3.066 80 L HA 0.319 4.659 4.340 0.000 0.000 0.265 80 L C -0.290 176.565 176.870 -0.026 0.000 1.232 80 L CA -0.112 54.721 54.840 -0.012 0.000 1.031 80 L CB 0.220 42.272 42.059 -0.011 0.000 1.379 80 L HN 0.018 nan 8.230 nan 0.000 0.563 81 L N -0.264 120.945 121.223 -0.023 0.000 2.313 81 L HA 0.451 4.791 4.340 0.000 0.000 0.268 81 L C 0.060 176.912 176.870 -0.030 0.000 1.010 81 L CA -1.001 53.822 54.840 -0.029 0.000 0.814 81 L CB 1.246 43.292 42.059 -0.022 0.000 1.304 81 L HN 0.144 nan 8.230 nan 0.000 0.441 82 N N -0.402 118.277 118.700 -0.034 0.000 2.322 82 N HA 0.027 4.767 4.740 0.000 0.000 0.270 82 N C 0.539 176.038 175.510 -0.020 0.000 1.286 82 N CA -0.452 52.580 53.050 -0.030 0.000 0.948 82 N CB 0.299 38.766 38.487 -0.033 0.000 1.164 82 N HN 0.456 nan 8.380 nan 0.000 0.551 83 E N -0.576 119.614 120.200 -0.016 0.000 2.038 83 E HA -0.207 4.143 4.350 0.000 0.000 0.195 83 E C 1.781 178.375 176.600 -0.010 0.000 1.000 83 E CA 1.921 58.314 56.400 -0.011 0.000 0.803 83 E CB -0.802 28.892 29.700 -0.010 0.000 0.750 83 E HN 0.729 nan 8.360 nan 0.000 0.448 84 A N -0.016 122.798 122.820 -0.010 0.000 2.121 84 A HA 0.048 4.368 4.320 0.000 0.000 0.218 84 A C 1.865 179.443 177.584 -0.010 0.000 1.154 84 A CA 1.567 53.599 52.037 -0.009 0.000 0.679 84 A CB -0.532 18.463 19.000 -0.008 0.000 0.795 84 A HN 0.362 nan 8.150 nan 0.000 0.458 85 G N 0.015 108.807 108.800 -0.013 0.000 2.153 85 G HA2 -0.345 3.615 3.960 0.000 0.000 0.252 85 G HA3 -0.345 3.615 3.960 0.000 0.000 0.252 85 G C 0.218 175.110 174.900 -0.013 0.000 0.994 85 G CA 1.126 46.218 45.100 -0.013 0.000 0.698 85 G HN 0.899 nan 8.290 nan 0.000 0.521 86 D N -1.050 119.342 120.400 -0.014 0.000 2.369 86 D HA 0.296 4.936 4.640 0.000 0.000 0.211 86 D C 0.669 176.959 176.300 -0.017 0.000 1.077 86 D CA 0.040 54.033 54.000 -0.012 0.000 0.842 86 D CB 0.426 41.221 40.800 -0.009 0.000 0.947 86 D HN 0.279 nan 8.370 nan 0.000 0.509 87 N N -0.257 118.429 118.700 -0.024 0.000 2.823 87 N HA 0.287 5.027 4.740 0.000 0.000 0.251 87 N C -1.545 173.936 175.510 -0.049 0.000 1.392 87 N CA -0.634 52.396 53.050 -0.035 0.000 0.864 87 N CB 1.515 39.981 38.487 -0.035 0.000 1.481 87 N HN -0.065 nan 8.380 nan 0.000 0.508 88 L N 0.806 121.989 121.223 -0.066 0.000 2.439 88 L HA 0.219 4.559 4.340 0.000 0.000 0.269 88 L C 0.359 177.153 176.870 -0.127 0.000 1.179 88 L CA -0.162 54.626 54.840 -0.086 0.000 0.828 88 L CB 0.379 42.382 42.059 -0.094 0.000 1.106 88 L HN 0.472 nan 8.230 nan 0.000 0.467 89 D N 3.663 123.992 120.400 -0.118 0.000 2.412 89 D HA 0.214 4.854 4.640 0.000 0.000 0.224 89 D C -1.818 174.363 176.300 -0.198 0.000 1.093 89 D CA -2.103 51.810 54.000 -0.145 0.000 0.850 89 D CB 1.839 42.592 40.800 -0.078 0.000 1.046 89 D HN 0.141 nan 8.370 nan 0.000 0.507 90 P HA -0.154 nan 4.420 nan 0.000 0.216 90 P C 0.801 178.011 177.300 -0.150 0.000 1.157 90 P CA 1.090 63.883 63.100 -0.512 0.000 0.880 90 P CB 0.364 31.254 31.700 -1.350 0.000 0.791 91 D N -0.737 119.612 120.400 -0.085 0.000 2.178 91 D HA -0.135 4.505 4.640 0.000 0.000 0.201 91 D C 1.744 178.118 176.300 0.122 0.000 0.980 91 D CA 1.079 55.111 54.000 0.054 0.000 0.842 91 D CB -0.197 40.609 40.800 0.010 0.000 0.948 91 D HN 0.318 nan 8.370 nan 0.000 0.472 92 K N 0.445 120.873 120.400 0.047 0.000 2.103 92 K HA -0.032 4.288 4.320 0.000 0.000 0.204 92 K C 2.238 178.885 176.600 0.078 0.000 1.052 92 K CA 0.371 56.693 56.287 0.058 0.000 0.945 92 K CB 0.151 32.659 32.500 0.014 0.000 0.722 92 K HN -0.029 nan 8.250 nan 0.000 0.443 93 V N 0.168 120.117 119.914 0.058 0.000 2.358 93 V HA -0.222 3.898 4.120 0.000 0.000 0.246 93 V C 1.885 178.053 176.094 0.123 0.000 1.047 93 V CA 1.512 63.847 62.300 0.059 0.000 1.035 93 V CB -0.478 31.354 31.823 0.016 0.000 0.658 93 V HN 0.450 nan 8.190 nan 0.000 0.452 94 W N 1.015 122.315 121.300 -0.000 0.000 2.333 94 W HA -0.223 4.436 4.660 -0.001 0.000 0.316 94 W C 2.545 179.089 176.519 0.043 0.000 1.215 94 W CA 2.433 59.800 57.345 0.037 0.000 1.278 94 W CB -0.411 29.084 29.460 0.058 0.000 1.154 94 W HN 0.185 nan 8.180 nan 0.000 0.486 95 A N 0.498 123.551 122.820 0.389 0.000 1.940 95 A HA -0.154 4.166 4.320 0.000 0.000 0.219 95 A C 2.038 179.654 177.584 0.053 0.000 1.176 95 A CA 2.692 54.869 52.037 0.233 0.000 0.631 95 A CB -1.571 17.560 19.000 0.218 0.000 0.814 95 A HN 0.436 nan 8.150 nan 0.000 0.446 96 A N 0.520 123.371 122.820 0.052 0.000 1.908 96 A HA -0.168 4.153 4.320 0.000 0.000 0.218 96 A C 2.271 179.857 177.584 0.003 0.000 1.181 96 A CA 2.086 54.137 52.037 0.024 0.000 0.627 96 A CB -0.679 18.338 19.000 0.029 0.000 0.818 96 A HN 0.859 nan 8.150 nan 0.000 0.445 97 M N -3.177 116.406 119.600 -0.028 0.000 2.595 97 M HA 0.226 4.706 4.480 0.000 0.000 0.248 97 M C 1.072 177.390 176.300 0.030 0.000 1.119 97 M CA 0.997 56.319 55.300 0.038 0.000 1.079 97 M CB -0.005 32.633 32.600 0.064 0.000 1.472 97 M HN 0.118 nan 8.290 nan 0.000 0.501 98 M N 2.155 121.647 119.600 -0.179 0.000 2.431 98 M HA 0.378 4.858 4.480 0.000 0.000 0.237 98 M C 0.594 176.862 176.300 -0.054 0.000 1.130 98 M CA -0.377 54.798 55.300 -0.208 0.000 1.002 98 M CB -0.604 31.631 32.600 -0.607 0.000 1.524 98 M HN 0.413 nan 8.290 nan 0.000 0.482 99 I N -0.340 120.221 120.570 -0.014 0.000 2.692 99 I HA 0.114 4.284 4.170 0.000 0.000 0.284 99 I C 0.148 176.271 176.117 0.009 0.000 1.159 99 I CA 0.008 61.311 61.300 0.006 0.000 1.423 99 I CB 0.207 38.211 38.000 0.007 0.000 1.380 99 I HN 0.289 nan 8.210 nan 0.000 0.580 100 N N 2.259 120.965 118.700 0.011 0.000 2.776 100 N HA -0.164 4.576 4.740 0.000 0.000 0.249 100 N C -0.829 174.691 175.510 0.016 0.000 1.111 100 N CA 0.899 53.953 53.050 0.007 0.000 0.711 100 N CB -0.992 37.489 38.487 -0.009 0.000 1.065 100 N HN 0.724 nan 8.380 nan 0.000 0.556 101 E N 0.933 121.153 120.200 0.034 0.000 2.129 101 E HA 0.263 4.613 4.350 0.000 0.000 0.268 101 E C 0.313 176.940 176.600 0.045 0.000 0.900 101 E CA -0.366 56.069 56.400 0.058 0.000 0.755 101 E CB 1.346 31.103 29.700 0.096 0.000 1.117 101 E HN 0.137 nan 8.360 nan 0.000 0.410 102 K N 3.251 123.671 120.400 0.034 0.000 2.258 102 K HA 0.214 4.534 4.320 0.000 0.000 0.264 102 K C -1.796 174.811 176.600 0.012 0.000 1.007 102 K CA -1.217 55.082 56.287 0.020 0.000 0.941 102 K CB 0.149 32.653 32.500 0.008 0.000 0.966 102 K HN 0.311 nan 8.250 nan 0.000 0.480 103 P HA 0.019 nan 4.420 nan 0.000 0.271 103 P C 0.318 177.549 177.300 -0.114 0.000 1.233 103 P CA 0.035 63.132 63.100 -0.005 0.000 0.789 103 P CB 0.376 32.093 31.700 0.028 0.000 0.951 104 G N -0.269 108.367 108.800 -0.273 0.000 2.750 104 G HA2 0.162 4.122 3.960 0.000 0.000 0.228 104 G HA3 0.162 4.122 3.960 0.000 0.000 0.228 104 G C 0.464 175.045 174.900 -0.533 0.000 1.367 104 G CA 0.316 45.175 45.100 -0.402 0.000 0.871 104 G HN 1.270 nan 8.290 nan 0.000 0.560 105 G N -1.472 107.163 108.800 -0.274 0.000 2.323 105 G HA2 -0.139 3.821 3.960 0.000 0.000 0.292 105 G HA3 -0.139 3.821 3.960 0.000 0.000 0.292 105 G C 0.282 175.148 174.900 -0.058 0.000 1.040 105 G CA 1.064 46.094 45.100 -0.117 0.000 0.942 105 G HN 1.623 nan 8.290 nan 0.000 0.506 106 H N 0.332 119.520 119.070 0.196 0.000 3.109 106 H HA 0.518 5.074 4.556 -0.000 0.000 0.266 106 H C 0.913 176.378 175.328 0.229 0.000 1.334 106 H CA 0.803 57.024 56.048 0.288 0.000 1.456 106 H CB 0.512 30.494 29.762 0.366 0.000 1.587 106 H HN 0.888 nan 8.280 nan 0.000 0.500 107 G N 1.310 110.208 108.800 0.163 0.000 2.556 107 G HA2 0.247 4.207 3.960 0.000 0.000 0.294 107 G HA3 0.247 4.207 3.960 0.000 0.000 0.294 107 G C -0.161 174.669 174.900 -0.116 0.000 1.516 107 G CA -0.670 44.419 45.100 -0.019 0.000 0.824 107 G HN 0.256 nan 8.290 nan 0.000 0.535 108 E N -0.577 119.484 120.200 -0.230 0.000 4.474 108 E HA -0.408 3.942 4.350 0.000 0.000 0.187 108 E C 2.151 178.664 176.600 -0.144 0.000 1.300 108 E CA 2.451 58.759 56.400 -0.153 0.000 2.301 108 E CB -0.937 28.731 29.700 -0.053 0.000 1.864 108 E HN 0.944 nan 8.360 nan 0.000 0.361 109 R N 1.747 122.203 120.500 -0.073 0.000 2.148 109 R HA 0.027 4.367 4.340 0.000 0.000 0.227 109 R C 2.242 178.324 176.300 -0.364 0.000 1.103 109 R CA 2.119 58.196 56.100 -0.037 0.000 0.983 109 R CB -0.539 29.880 30.300 0.198 0.000 0.874 109 R HN 0.355 nan 8.270 nan 0.000 0.451 110 S N 0.548 115.904 115.700 -0.573 0.000 2.423 110 S HA -0.046 4.424 4.470 0.000 0.000 0.231 110 S C 1.951 176.166 174.600 -0.641 0.000 1.014 110 S CA 0.949 58.447 58.200 -1.170 0.000 0.965 110 S CB -0.170 62.389 63.200 -1.068 0.000 0.785 110 S HN 0.175 nan 8.310 nan 0.000 0.495 111 V N 1.985 121.629 119.914 -0.450 0.000 2.446 111 V HA 0.079 4.199 4.120 0.000 0.000 0.244 111 V C 3.094 179.065 176.094 -0.206 0.000 1.039 111 V CA 1.252 63.371 62.300 -0.301 0.000 1.045 111 V CB -1.348 30.315 31.823 -0.267 0.000 0.681 111 V HN 0.627 nan 8.190 nan 0.000 0.459 112 A N 0.254 122.956 122.820 -0.196 0.000 1.858 112 A HA -0.157 4.163 4.320 0.000 0.000 0.216 112 A C 2.386 179.846 177.584 -0.207 0.000 1.190 112 A CA 2.194 54.158 52.037 -0.122 0.000 0.617 112 A CB -0.782 18.224 19.000 0.010 0.000 0.827 112 A HN 0.303 nan 8.150 nan 0.000 0.443 113 V N 0.073 119.736 119.914 -0.417 0.000 2.343 113 V HA -0.180 3.940 4.120 0.000 0.000 0.247 113 V C 2.841 178.892 176.094 -0.071 0.000 1.051 113 V CA 1.954 64.038 62.300 -0.361 0.000 1.036 113 V CB -1.584 29.991 31.823 -0.415 0.000 0.654 113 V HN 0.629 nan 8.190 nan 0.000 0.451 114 G N -0.957 107.801 108.800 -0.069 0.000 2.440 114 G HA2 -0.344 3.616 3.960 0.000 0.000 0.218 114 G HA3 -0.344 3.616 3.960 0.000 0.000 0.218 114 G C 1.796 176.705 174.900 0.015 0.000 1.154 114 G CA 1.696 46.814 45.100 0.030 0.000 0.767 114 G HN 0.460 nan 8.290 nan 0.000 0.552 115 T N 0.047 114.580 114.554 -0.036 0.000 2.904 115 T HA 0.061 4.411 4.350 0.000 0.000 0.267 115 T C 2.433 177.155 174.700 0.036 0.000 1.059 115 T CA 0.846 62.931 62.100 -0.025 0.000 1.137 115 T CB -0.200 68.651 68.868 -0.029 0.000 0.879 115 T HN 0.272 nan 8.240 nan 0.000 0.467 116 I N 1.262 121.857 120.570 0.042 0.000 2.286 116 I HA -0.090 4.080 4.170 0.000 0.000 0.245 116 I C 2.566 178.757 176.117 0.124 0.000 1.104 116 I CA 1.519 62.863 61.300 0.072 0.000 1.397 116 I CB -0.388 37.641 38.000 0.050 0.000 1.072 116 I HN 0.376 nan 8.210 nan 0.000 0.417 117 D N 1.239 121.741 120.400 0.170 0.000 2.149 117 D HA -0.277 4.363 4.640 0.000 0.000 0.198 117 D C 2.243 178.759 176.300 0.360 0.000 0.990 117 D CA 1.519 55.705 54.000 0.310 0.000 0.839 117 D CB -0.010 41.043 40.800 0.421 0.000 0.948 117 D HN 0.300 nan 8.370 nan 0.000 0.460 118 M N 0.474 120.208 119.600 0.223 0.000 2.080 118 M HA -0.199 4.281 4.480 0.000 0.000 0.260 118 M C 2.275 178.722 176.300 0.245 0.000 1.068 118 M CA 2.098 57.512 55.300 0.189 0.000 1.109 118 M CB -0.110 32.516 32.600 0.044 0.000 1.342 118 M HN 0.087 nan 8.290 nan 0.000 0.405 119 A N -0.573 122.369 122.820 0.203 0.000 1.933 119 A HA -0.100 4.220 4.320 0.000 0.000 0.218 119 A C 2.027 179.694 177.584 0.138 0.000 1.175 119 A CA 1.723 53.869 52.037 0.182 0.000 0.628 119 A CB -1.048 18.031 19.000 0.131 0.000 0.814 119 A HN 0.439 nan 8.150 nan 0.000 0.444 120 V N -2.122 117.871 119.914 0.131 0.000 2.295 120 V HA -0.292 3.828 4.120 0.000 0.000 0.246 120 V C 2.261 178.373 176.094 0.030 0.000 1.049 120 V CA 1.927 64.251 62.300 0.040 0.000 1.024 120 V CB -1.044 30.771 31.823 -0.013 0.000 0.648 120 V HN 0.804 nan 8.190 nan 0.000 0.447 121 W N 0.320 121.655 121.300 0.058 0.000 2.363 121 W HA -0.148 4.513 4.660 0.001 0.000 0.296 121 W C 2.344 178.882 176.519 0.032 0.000 1.212 121 W CA 1.557 58.929 57.345 0.045 0.000 1.260 121 W CB -0.441 29.046 29.460 0.045 0.000 1.131 121 W HN 0.321 nan 8.180 nan 0.000 0.530 122 D N -0.139 120.420 120.400 0.266 0.000 2.117 122 D HA -0.187 4.453 4.640 0.000 0.000 0.197 122 D C 2.182 178.548 176.300 0.111 0.000 0.987 122 D CA 2.065 56.169 54.000 0.173 0.000 0.829 122 D CB -0.423 40.504 40.800 0.211 0.000 0.961 122 D HN -0.001 nan 8.370 nan 0.000 0.460 123 A N -0.128 122.735 122.820 0.073 0.000 1.873 123 A HA -0.090 4.230 4.320 0.000 0.000 0.215 123 A C 2.570 180.163 177.584 0.014 0.000 1.186 123 A CA 1.612 53.660 52.037 0.019 0.000 0.616 123 A CB -0.903 18.089 19.000 -0.014 0.000 0.823 123 A HN 0.193 nan 8.150 nan 0.000 0.442 124 V N 0.044 119.959 119.914 0.002 0.000 2.282 124 V HA -0.307 3.813 4.120 0.000 0.000 0.249 124 V C 3.062 179.171 176.094 0.025 0.000 1.057 124 V CA 2.152 64.438 62.300 -0.023 0.000 1.032 124 V CB -1.299 30.458 31.823 -0.110 0.000 0.645 124 V HN 0.626 nan 8.190 nan 0.000 0.447 125 A N -0.456 122.410 122.820 0.077 0.000 1.902 125 A HA -0.232 4.088 4.320 0.000 0.000 0.217 125 A C 2.291 179.892 177.584 0.027 0.000 1.181 125 A CA 1.964 54.039 52.037 0.064 0.000 0.623 125 A CB -0.425 18.623 19.000 0.081 0.000 0.818 125 A HN 0.563 nan 8.150 nan 0.000 0.443 126 K N -0.432 119.987 120.400 0.032 0.000 2.057 126 K HA -0.018 4.302 4.320 0.000 0.000 0.207 126 K C 1.749 178.356 176.600 0.012 0.000 1.049 126 K CA 1.472 57.772 56.287 0.023 0.000 0.931 126 K CB -0.344 32.176 32.500 0.034 0.000 0.714 126 K HN 0.519 nan 8.250 nan 0.000 0.440 127 I N 0.877 121.452 120.570 0.008 0.000 2.361 127 I HA -0.231 3.939 4.170 0.000 0.000 0.251 127 I C 2.160 178.277 176.117 -0.001 0.000 1.133 127 I CA 0.913 62.214 61.300 0.001 0.000 1.413 127 I CB -0.212 37.783 38.000 -0.008 0.000 1.073 127 I HN 0.136 nan 8.210 nan 0.000 0.424 128 A N 0.265 123.086 122.820 0.001 0.000 2.238 128 A HA 0.277 4.597 4.320 0.000 0.000 0.208 128 A C 1.837 179.417 177.584 -0.006 0.000 1.177 128 A CA 0.705 52.741 52.037 -0.001 0.000 0.804 128 A CB -0.587 18.416 19.000 0.005 0.000 0.823 128 A HN 0.534 nan 8.150 nan 0.000 0.482 129 G N -0.380 108.417 108.800 -0.006 0.000 2.198 129 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 129 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 129 G C 0.059 174.942 174.900 -0.029 0.000 1.025 129 G CA 0.906 45.999 45.100 -0.012 0.000 0.769 129 G HN 0.632 nan 8.290 nan 0.000 0.507 130 K N -0.502 119.874 120.400 -0.040 0.000 2.400 130 K HA 0.549 4.869 4.320 0.000 0.000 0.246 130 K C -3.025 173.502 176.600 -0.122 0.000 0.995 130 K CA -2.377 53.858 56.287 -0.086 0.000 0.840 130 K CB 2.420 34.869 32.500 -0.085 0.000 1.293 130 K HN -0.099 nan 8.250 nan 0.000 0.445 131 P HA 0.028 nan 4.420 nan 0.000 0.276 131 P C 0.438 177.557 177.300 -0.302 0.000 1.230 131 P CA -0.400 62.516 63.100 -0.308 0.000 0.776 131 P CB 0.587 31.911 31.700 -0.626 0.000 0.888 132 L N 5.116 126.275 121.223 -0.107 0.000 2.021 132 L HA -0.224 4.116 4.340 0.000 0.000 0.215 132 L C 1.843 178.700 176.870 -0.021 0.000 1.074 132 L CA 2.152 56.986 54.840 -0.010 0.000 0.760 132 L CB -1.602 40.486 42.059 0.048 0.000 0.889 132 L HN 0.446 nan 8.230 nan 0.000 0.433 133 F N -1.188 118.753 119.950 -0.015 0.000 2.216 133 F HA -0.093 4.434 4.527 0.000 0.000 0.300 133 F C 2.212 178.013 175.800 0.002 0.000 1.085 133 F CA 0.953 58.939 58.000 -0.023 0.000 1.326 133 F CB -0.898 38.086 39.000 -0.027 0.000 1.027 133 F HN -0.055 nan 8.300 nan 0.000 0.497 134 R N 0.878 121.037 120.500 -0.568 0.000 2.073 134 R HA -0.023 4.317 4.340 0.000 0.000 0.229 134 R C 2.252 178.495 176.300 -0.094 0.000 1.120 134 R CA 1.191 57.103 56.100 -0.313 0.000 0.967 134 R CB -1.313 28.718 30.300 -0.447 0.000 0.862 134 R HN 0.404 nan 8.270 nan 0.000 0.436 135 L N 1.227 122.401 121.223 -0.082 0.000 2.083 135 L HA -0.095 4.245 4.340 0.000 0.000 0.209 135 L C 2.155 179.087 176.870 0.103 0.000 1.083 135 L CA 1.474 56.331 54.840 0.028 0.000 0.752 135 L CB -0.563 41.536 42.059 0.066 0.000 0.899 135 L HN 0.098 nan 8.230 nan 0.000 0.433 136 L N -1.016 120.264 121.223 0.094 0.000 1.994 136 L HA -0.201 4.139 4.340 0.000 0.000 0.208 136 L C 2.630 179.593 176.870 0.154 0.000 1.071 136 L CA 1.340 56.251 54.840 0.118 0.000 0.745 136 L CB -0.706 41.352 42.059 -0.002 0.000 0.892 136 L HN 0.394 nan 8.230 nan 0.000 0.431 137 A N -0.370 122.511 122.820 0.101 0.000 1.883 137 A HA -0.271 4.049 4.320 0.000 0.000 0.217 137 A C 2.085 179.749 177.584 0.133 0.000 1.186 137 A CA 1.914 54.015 52.037 0.107 0.000 0.624 137 A CB -0.558 18.504 19.000 0.104 0.000 0.822 137 A HN 0.474 nan 8.150 nan 0.000 0.444 138 E N -0.610 119.652 120.200 0.103 0.000 2.033 138 E HA -0.236 4.114 4.350 0.000 0.000 0.199 138 E C 2.289 178.952 176.600 0.105 0.000 1.011 138 E CA 1.472 57.923 56.400 0.086 0.000 0.815 138 E CB -0.212 29.523 29.700 0.058 0.000 0.755 138 E HN 0.555 nan 8.360 nan 0.000 0.451 139 R N -0.322 120.262 120.500 0.140 0.000 2.159 139 R HA -0.147 4.193 4.340 0.000 0.000 0.237 139 R C 1.633 177.959 176.300 0.045 0.000 1.131 139 R CA 1.227 57.395 56.100 0.113 0.000 0.982 139 R CB -0.208 30.198 30.300 0.176 0.000 0.868 139 R HN 0.280 nan 8.270 nan 0.000 0.453 140 H N -1.405 117.696 119.070 0.051 0.000 2.551 140 H HA 0.224 4.780 4.556 0.000 0.000 0.271 140 H C 0.748 176.097 175.328 0.036 0.000 0.984 140 H CA 0.531 56.604 56.048 0.042 0.000 1.164 140 H CB 0.914 30.702 29.762 0.043 0.000 1.437 140 H HN 0.351 nan 8.280 nan 0.000 0.550 141 G N 1.031 109.906 108.800 0.125 0.000 2.298 141 G HA2 -0.178 3.782 3.960 0.000 0.000 0.287 141 G HA3 -0.178 3.782 3.960 0.000 0.000 0.287 141 G C 0.114 175.066 174.900 0.087 0.000 1.075 141 G CA 0.541 45.691 45.100 0.082 0.000 0.960 141 G HN 0.564 nan 8.290 nan 0.000 0.502 142 V N -5.175 114.798 119.914 0.099 0.000 3.165 142 V HA 0.968 5.088 4.120 0.000 0.000 0.309 142 V C -0.522 175.618 176.094 0.076 0.000 1.267 142 V CA -1.770 60.579 62.300 0.082 0.000 1.067 142 V CB 2.165 34.040 31.823 0.086 0.000 1.082 142 V HN 0.144 nan 8.190 nan 0.000 0.451 143 K N 0.969 121.410 120.400 0.069 0.000 2.259 143 K HA 0.857 5.177 4.320 0.000 0.000 0.252 143 K C -0.061 176.593 176.600 0.090 0.000 0.936 143 K CA -0.058 56.274 56.287 0.075 0.000 0.810 143 K CB 1.940 34.478 32.500 0.063 0.000 1.143 143 K HN 1.229 nan 8.250 nan 0.000 0.427 144 A N 2.270 125.167 122.820 0.130 0.000 2.332 144 A HA 0.268 4.588 4.320 0.000 0.000 0.258 144 A C 0.044 177.696 177.584 0.113 0.000 1.087 144 A CA -0.191 51.947 52.037 0.169 0.000 0.802 144 A CB 0.159 19.389 19.000 0.383 0.000 1.042 144 A HN 0.646 nan 8.150 nan 0.000 0.489 145 N N 1.171 119.901 118.700 0.050 0.000 2.573 145 N HA 0.286 5.027 4.740 0.000 0.000 0.262 145 N C -2.242 173.208 175.510 -0.100 0.000 1.029 145 N CA -1.903 51.149 53.050 0.003 0.000 0.882 145 N CB 1.742 40.239 38.487 0.016 0.000 1.204 145 N HN 0.284 nan 8.380 nan 0.000 0.519 146 P HA -0.083 nan 4.420 nan 0.000 0.236 146 P C 0.065 177.245 177.300 -0.198 0.000 1.172 146 P CA 0.432 63.346 63.100 -0.309 0.000 0.759 146 P CB 0.411 32.001 31.700 -0.182 0.000 0.843 147 R N 0.691 121.136 120.500 -0.092 0.000 2.221 147 R HA 0.420 4.760 4.340 0.000 0.000 0.327 147 R C -1.131 175.199 176.300 0.050 0.000 1.033 147 R CA -0.254 55.836 56.100 -0.017 0.000 0.887 147 R CB 0.557 30.859 30.300 0.004 0.000 1.057 147 R HN -0.196 nan 8.270 nan 0.000 0.455 148 V N 6.253 126.199 119.914 0.053 0.000 2.577 148 V HA 0.284 4.404 4.120 0.000 0.000 0.303 148 V C -0.530 175.564 176.094 0.000 0.000 1.042 148 V CA -0.941 61.392 62.300 0.055 0.000 0.872 148 V CB 1.466 33.264 31.823 -0.042 0.000 0.998 148 V HN 0.701 nan 8.190 nan 0.000 0.423 149 F N 6.674 126.513 119.950 -0.185 0.000 2.484 149 F HA 0.573 5.100 4.527 -0.000 0.000 0.360 149 F C 0.042 175.698 175.800 -0.240 0.000 1.101 149 F CA 0.062 57.741 58.000 -0.535 0.000 1.251 149 F CB 0.892 39.684 39.000 -0.348 0.000 1.132 149 F HN 0.409 nan 8.300 nan 0.000 0.570 150 V N 4.663 123.899 119.914 -1.131 0.000 2.841 150 V HA 0.598 4.718 4.120 0.000 0.000 0.310 150 V C -1.539 174.058 176.094 -0.829 0.000 1.090 150 V CA -1.017 60.807 62.300 -0.793 0.000 0.930 150 V CB 1.103 32.762 31.823 -0.272 0.000 1.014 150 V HN 0.888 nan 8.190 nan 0.000 0.425 151 Y N 1.990 121.889 120.300 -0.668 0.000 2.524 151 Y HA 0.963 5.513 4.550 0.000 0.000 0.344 151 Y C -0.049 175.517 175.900 -0.557 0.000 1.012 151 Y CA -1.039 56.757 58.100 -0.507 0.000 1.068 151 Y CB 1.777 39.924 38.460 -0.521 0.000 1.249 151 Y HN 1.060 nan 8.280 nan 0.000 0.468 152 A N 2.404 124.779 122.820 -0.742 0.000 2.289 152 A HA 0.773 5.093 4.320 0.000 0.000 0.298 152 A C -0.407 176.707 177.584 -0.784 0.000 1.208 152 A CA -0.181 51.127 52.037 -1.216 0.000 0.845 152 A CB -0.472 17.436 19.000 -1.819 0.000 1.125 152 A HN 1.284 nan 8.150 nan 0.000 0.517 153 A N 2.386 124.771 122.820 -0.724 0.000 2.288 153 A HA 0.847 5.167 4.320 0.000 0.000 0.320 153 A C 0.565 178.067 177.584 -0.137 0.000 1.217 153 A CA 0.264 52.123 52.037 -0.297 0.000 0.840 153 A CB 0.805 19.685 19.000 -0.201 0.000 1.179 153 A HN 2.020 nan 8.150 nan 0.000 0.504 154 G N 0.387 109.152 108.800 -0.058 0.000 2.929 154 G HA2 0.547 4.507 3.960 0.000 0.000 0.123 154 G HA3 0.547 4.507 3.960 0.000 0.000 0.123 154 G C 0.634 175.514 174.900 -0.034 0.000 1.212 154 G CA 0.621 45.801 45.100 0.132 0.000 1.238 154 G HN 2.177 nan 8.290 nan 0.000 0.617 155 G N -0.539 108.304 108.800 0.071 0.000 2.295 155 G HA2 -0.221 3.739 3.960 0.000 0.000 0.287 155 G HA3 -0.221 3.739 3.960 0.000 0.000 0.287 155 G C 0.144 174.932 174.900 -0.186 0.000 1.055 155 G CA 0.816 45.879 45.100 -0.061 0.000 0.922 155 G HN 0.748 nan 8.290 nan 0.000 0.503 156 Y N -1.437 118.823 120.300 -0.067 0.000 2.299 156 Y HA 0.516 5.066 4.550 0.000 0.000 0.335 156 Y C 1.052 176.921 175.900 -0.050 0.000 1.287 156 Y CA -0.388 57.687 58.100 -0.042 0.000 1.424 156 Y CB 0.521 39.003 38.460 0.036 0.000 1.326 156 Y HN 0.227 nan 8.280 nan 0.000 0.567 157 Y N 0.928 121.414 120.300 0.310 0.000 2.316 157 Y HA 0.252 4.802 4.550 0.000 0.000 0.331 157 Y C -0.623 175.450 175.900 0.289 0.000 1.083 157 Y CA -0.311 57.930 58.100 0.236 0.000 1.206 157 Y CB 0.274 38.844 38.460 0.183 0.000 1.195 157 Y HN 0.419 nan 8.280 nan 0.000 0.497 158 Y N 5.164 125.605 120.300 0.236 0.000 2.477 158 Y HA 0.452 5.002 4.550 0.000 0.000 0.347 158 Y C -2.461 173.510 175.900 0.119 0.000 0.981 158 Y CA -3.062 55.125 58.100 0.145 0.000 1.033 158 Y CB 1.977 40.487 38.460 0.084 0.000 1.245 158 Y HN 0.419 nan 8.280 nan 0.000 0.455 159 P HA 0.144 nan 4.420 nan 0.000 0.262 159 P C 0.490 177.838 177.300 0.080 0.000 1.199 159 P CA 1.535 64.594 63.100 -0.068 0.000 0.763 159 P CB 0.575 32.160 31.700 -0.192 0.000 0.790 160 G N 2.423 111.284 108.800 0.102 0.000 2.159 160 G HA2 -0.266 3.694 3.960 0.000 0.000 0.256 160 G HA3 -0.266 3.694 3.960 0.000 0.000 0.256 160 G C 0.166 175.150 174.900 0.140 0.000 0.977 160 G CA 0.105 45.272 45.100 0.112 0.000 0.652 160 G HN 0.714 nan 8.290 nan 0.000 0.531 161 K N 0.830 121.341 120.400 0.186 0.000 2.285 161 K HA 0.558 4.878 4.320 0.000 0.000 0.286 161 K C 1.001 177.667 176.600 0.110 0.000 1.072 161 K CA 0.227 56.606 56.287 0.154 0.000 0.913 161 K CB 0.244 32.867 32.500 0.206 0.000 1.067 161 K HN 0.289 nan 8.250 nan 0.000 0.479 162 G N 2.671 111.512 108.800 0.068 0.000 2.705 162 G HA2 0.217 4.177 3.960 0.000 0.000 0.299 162 G HA3 0.217 4.177 3.960 0.000 0.000 0.299 162 G C 0.829 175.748 174.900 0.032 0.000 1.315 162 G CA -0.766 44.366 45.100 0.054 0.000 1.045 162 G HN 0.629 nan 8.290 nan 0.000 0.517 163 L N 0.358 121.596 121.223 0.025 0.000 2.079 163 L HA -0.180 4.160 4.340 0.000 0.000 0.210 163 L C 3.288 180.154 176.870 -0.006 0.000 1.081 163 L CA 1.905 56.750 54.840 0.008 0.000 0.752 163 L CB -0.664 41.400 42.059 0.008 0.000 0.896 163 L HN 0.677 nan 8.230 nan 0.000 0.433 164 S N 0.240 115.938 115.700 -0.004 0.000 2.359 164 S HA -0.289 4.181 4.470 0.000 0.000 0.222 164 S C 1.947 176.530 174.600 -0.029 0.000 1.038 164 S CA 1.579 59.771 58.200 -0.014 0.000 1.051 164 S CB -0.633 62.562 63.200 -0.008 0.000 0.944 164 S HN 0.328 nan 8.310 nan 0.000 0.433 165 M N 1.033 120.618 119.600 -0.026 0.000 2.117 165 M HA 0.044 4.524 4.480 0.000 0.000 0.262 165 M C 2.444 178.704 176.300 -0.065 0.000 1.065 165 M CA 1.303 56.574 55.300 -0.049 0.000 1.114 165 M CB -0.566 32.010 32.600 -0.039 0.000 1.361 165 M HN 0.319 nan 8.290 nan 0.000 0.408 166 L N 0.007 121.204 121.223 -0.043 0.000 1.990 166 L HA -0.298 4.042 4.340 0.000 0.000 0.213 166 L C 2.802 179.631 176.870 -0.068 0.000 1.072 166 L CA 1.615 56.425 54.840 -0.051 0.000 0.755 166 L CB -0.352 41.686 42.059 -0.036 0.000 0.889 166 L HN 0.302 nan 8.230 nan 0.000 0.432 167 R N -0.504 119.962 120.500 -0.056 0.000 2.096 167 R HA -0.185 4.155 4.340 0.000 0.000 0.240 167 R C 2.130 178.378 176.300 -0.086 0.000 1.139 167 R CA 1.568 57.633 56.100 -0.058 0.000 0.952 167 R CB -1.037 29.238 30.300 -0.042 0.000 0.854 167 R HN 0.555 nan 8.270 nan 0.000 0.436 168 G N 1.040 109.783 108.800 -0.094 0.000 2.446 168 G HA2 -0.348 3.612 3.960 0.000 0.000 0.217 168 G HA3 -0.348 3.612 3.960 0.000 0.000 0.217 168 G C 1.300 176.080 174.900 -0.201 0.000 1.168 168 G CA 0.999 46.026 45.100 -0.122 0.000 0.771 168 G HN 0.481 nan 8.290 nan 0.000 0.551 169 E N -0.391 119.667 120.200 -0.236 0.000 2.049 169 E HA -0.214 4.136 4.350 0.000 0.000 0.198 169 E C 2.577 178.802 176.600 -0.626 0.000 1.007 169 E CA 1.472 57.620 56.400 -0.419 0.000 0.809 169 E CB -0.174 29.358 29.700 -0.280 0.000 0.749 169 E HN 0.277 nan 8.360 nan 0.000 0.450 170 M N 0.450 119.877 119.600 -0.289 0.000 2.080 170 M HA -0.147 4.333 4.480 0.000 0.000 0.260 170 M C 2.433 178.666 176.300 -0.112 0.000 1.068 170 M CA 1.475 56.711 55.300 -0.108 0.000 1.109 170 M CB -1.239 31.357 32.600 -0.006 0.000 1.342 170 M HN 0.069 nan 8.290 nan 0.000 0.405 171 R N 0.743 121.171 120.500 -0.120 0.000 2.105 171 R HA -0.072 4.268 4.340 0.000 0.000 0.239 171 R C 2.178 178.421 176.300 -0.095 0.000 1.135 171 R CA 2.057 58.112 56.100 -0.076 0.000 0.967 171 R CB -1.425 28.833 30.300 -0.070 0.000 0.861 171 R HN 0.426 nan 8.270 nan 0.000 0.442 172 G N -0.883 107.790 108.800 -0.213 0.000 2.442 172 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 172 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 172 G C 0.967 175.803 174.900 -0.107 0.000 1.141 172 G CA 1.051 46.022 45.100 -0.215 0.000 0.763 172 G HN 0.369 nan 8.290 nan 0.000 0.554 173 Y N 0.124 120.422 120.300 -0.003 0.000 2.163 173 Y HA 0.069 4.619 4.550 0.000 0.000 0.288 173 Y C 2.729 178.730 175.900 0.170 0.000 1.136 173 Y CA 0.190 58.316 58.100 0.043 0.000 1.147 173 Y CB -0.961 37.428 38.460 -0.119 0.000 0.987 173 Y HN 0.041 nan 8.280 nan 0.000 0.509 174 L N 0.195 121.552 121.223 0.224 0.000 2.079 174 L HA -0.227 4.113 4.340 0.000 0.000 0.210 174 L C 1.873 178.804 176.870 0.101 0.000 1.081 174 L CA 1.741 56.670 54.840 0.148 0.000 0.752 174 L CB -0.919 41.185 42.059 0.075 0.000 0.896 174 L HN 0.145 nan 8.230 nan 0.000 0.433 175 D N -0.594 119.850 120.400 0.072 0.000 2.221 175 D HA -0.159 4.481 4.640 0.000 0.000 0.204 175 D C 2.100 178.430 176.300 0.051 0.000 0.982 175 D CA 0.958 54.982 54.000 0.039 0.000 0.857 175 D CB -0.066 40.742 40.800 0.013 0.000 0.934 175 D HN 0.286 nan 8.370 nan 0.000 0.475 176 R N -0.921 119.648 120.500 0.116 0.000 2.334 176 R HA 0.225 4.565 4.340 0.000 0.000 0.220 176 R C 0.970 177.230 176.300 -0.065 0.000 0.917 176 R CA 0.458 56.611 56.100 0.087 0.000 1.073 176 R CB 0.628 31.067 30.300 0.231 0.000 1.056 176 R HN 0.163 nan 8.270 nan 0.000 0.506 177 G N -0.408 108.359 108.800 -0.055 0.000 2.163 177 G HA2 -0.257 3.703 3.960 0.000 0.000 0.213 177 G HA3 -0.257 3.703 3.960 0.000 0.000 0.213 177 G C -0.405 174.352 174.900 -0.239 0.000 0.991 177 G CA -0.607 44.388 45.100 -0.174 0.000 0.653 177 G HN 0.220 nan 8.290 nan 0.000 0.518 178 Y N 1.118 121.406 120.300 -0.020 0.000 2.304 178 Y HA 0.424 4.974 4.550 -0.000 0.000 0.328 178 Y C 1.480 177.356 175.900 -0.041 0.000 1.123 178 Y CA 0.159 58.225 58.100 -0.057 0.000 1.218 178 Y CB 0.894 39.309 38.460 -0.076 0.000 1.207 178 Y HN 0.309 nan 8.280 nan 0.000 0.495 179 N N -0.218 118.537 118.700 0.091 0.000 2.187 179 N HA 0.266 5.006 4.740 0.000 0.000 0.212 179 N C -1.213 174.267 175.510 -0.049 0.000 1.152 179 N CA 0.015 53.085 53.050 0.034 0.000 0.872 179 N CB 0.748 39.260 38.487 0.043 0.000 1.025 179 N HN 0.233 nan 8.380 nan 0.000 0.514 180 V N 1.624 121.498 119.914 -0.067 0.000 2.668 180 V HA 0.445 4.565 4.120 0.000 0.000 0.304 180 V C -0.565 175.410 176.094 -0.199 0.000 1.071 180 V CA -0.859 61.286 62.300 -0.258 0.000 0.894 180 V CB 1.891 33.452 31.823 -0.436 0.000 1.008 180 V HN 0.147 nan 8.190 nan 0.000 0.425 181 V N 1.848 121.624 119.914 -0.229 0.000 2.876 181 V HA 0.783 4.903 4.120 0.000 0.000 0.312 181 V C -0.810 175.154 176.094 -0.217 0.000 1.085 181 V CA -0.997 61.188 62.300 -0.191 0.000 0.945 181 V CB 2.029 33.807 31.823 -0.076 0.000 1.017 181 V HN 0.848 nan 8.190 nan 0.000 0.428 182 K N 3.766 124.067 120.400 -0.164 0.000 2.316 182 K HA 0.870 5.190 4.320 0.000 0.000 0.251 182 K C -0.752 175.790 176.600 -0.096 0.000 0.934 182 K CA -0.864 55.339 56.287 -0.140 0.000 0.802 182 K CB 2.085 34.567 32.500 -0.030 0.000 1.171 182 K HN 1.053 nan 8.250 nan 0.000 0.426 183 M N 0.972 120.516 119.600 -0.094 0.000 2.631 183 M HA 0.575 5.055 4.480 0.000 0.000 0.288 183 M C -1.208 175.010 176.300 -0.136 0.000 1.260 183 M CA -1.086 54.137 55.300 -0.129 0.000 0.842 183 M CB 1.886 34.420 32.600 -0.110 0.000 1.743 183 M HN 0.170 nan 8.290 nan 0.000 0.461 184 K N 2.208 122.465 120.400 -0.238 0.000 2.098 184 K HA 0.783 5.103 4.320 0.000 0.000 0.257 184 K C -0.431 176.127 176.600 -0.070 0.000 0.999 184 K CA -0.301 55.883 56.287 -0.172 0.000 0.924 184 K CB 1.385 33.731 32.500 -0.256 0.000 1.028 184 K HN 0.893 nan 8.250 nan 0.000 0.466 185 I N -5.005 115.633 120.570 0.113 0.000 3.195 185 I HA 0.574 4.745 4.170 0.000 0.000 0.313 185 I C 0.630 176.932 176.117 0.307 0.000 1.237 185 I CA -0.858 60.608 61.300 0.275 0.000 0.963 185 I CB 2.036 40.206 38.000 0.283 0.000 1.278 185 I HN 0.589 nan 8.210 nan 0.000 0.460 186 G N 1.084 110.132 108.800 0.413 0.000 2.162 186 G HA2 -0.195 3.765 3.960 0.000 0.000 0.260 186 G HA3 -0.195 3.765 3.960 0.000 0.000 0.260 186 G C 0.734 175.804 174.900 0.283 0.000 0.976 186 G CA 0.375 45.717 45.100 0.403 0.000 0.655 186 G HN 1.512 nan 8.290 nan 0.000 0.533 187 G N -0.790 108.162 108.800 0.253 0.000 3.337 187 G HA2 0.765 4.725 3.960 0.000 0.000 0.246 187 G HA3 0.765 4.725 3.960 0.000 0.000 0.246 187 G C 0.348 174.902 174.900 -0.578 0.000 1.131 187 G CA 1.538 46.478 45.100 -0.268 0.000 0.773 187 G HN 1.777 nan 8.290 nan 0.000 0.544 188 A N -0.480 122.271 122.820 -0.115 0.000 2.586 188 A HA 0.781 5.101 4.320 0.000 0.000 0.290 188 A C -3.092 174.572 177.584 0.134 0.000 1.086 188 A CA -1.114 50.903 52.037 -0.034 0.000 0.665 188 A CB 0.460 19.475 19.000 0.025 0.000 1.279 188 A HN -0.019 nan 8.150 nan 0.000 0.423 189 P HA 0.130 nan 4.420 nan 0.000 0.266 189 P C 1.047 178.414 177.300 0.112 0.000 1.193 189 P CA -0.099 63.055 63.100 0.091 0.000 0.770 189 P CB 0.429 32.156 31.700 0.045 0.000 0.836 190 I N 1.971 122.563 120.570 0.038 0.000 2.264 190 I HA -0.270 3.900 4.170 0.000 0.000 0.248 190 I C 1.509 177.560 176.117 -0.110 0.000 1.111 190 I CA 1.686 62.883 61.300 -0.171 0.000 1.382 190 I CB 0.101 37.761 38.000 -0.567 0.000 1.060 190 I HN 0.319 nan 8.210 nan 0.000 0.418 191 E N 0.482 120.649 120.200 -0.054 0.000 2.268 191 E HA -0.265 4.085 4.350 0.000 0.000 0.195 191 E C 1.845 178.454 176.600 0.016 0.000 0.995 191 E CA 0.978 57.363 56.400 -0.025 0.000 0.836 191 E CB -0.167 29.523 29.700 -0.017 0.000 0.763 191 E HN 0.666 nan 8.360 nan 0.000 0.491 192 E N 0.583 120.814 120.200 0.050 0.000 2.112 192 E HA -0.141 4.209 4.350 0.000 0.000 0.190 192 E C 1.298 177.963 176.600 0.109 0.000 0.979 192 E CA 0.640 57.090 56.400 0.083 0.000 0.814 192 E CB 0.230 29.997 29.700 0.112 0.000 0.762 192 E HN 0.058 nan 8.360 nan 0.000 0.460 193 D N 0.570 121.054 120.400 0.140 0.000 2.117 193 D HA -0.169 4.471 4.640 0.000 0.000 0.198 193 D C 2.016 178.352 176.300 0.060 0.000 0.982 193 D CA 0.683 54.785 54.000 0.170 0.000 0.828 193 D CB -0.209 40.785 40.800 0.323 0.000 0.967 193 D HN 0.158 nan 8.370 nan 0.000 0.464 194 R N 0.327 120.834 120.500 0.011 0.000 2.103 194 R HA -0.138 4.202 4.340 0.000 0.000 0.242 194 R C 2.347 178.623 176.300 -0.039 0.000 1.142 194 R CA 1.107 57.192 56.100 -0.025 0.000 0.960 194 R CB -0.230 30.075 30.300 0.009 0.000 0.858 194 R HN 0.168 nan 8.270 nan 0.000 0.439 195 M N -0.037 119.563 119.600 0.000 0.000 2.086 195 M HA -0.192 4.288 4.480 0.000 0.000 0.261 195 M C 2.378 178.669 176.300 -0.015 0.000 1.067 195 M CA 1.904 57.205 55.300 0.002 0.000 1.116 195 M CB -0.199 32.415 32.600 0.024 0.000 1.348 195 M HN 0.177 nan 8.290 nan 0.000 0.407 196 R N 0.076 120.577 120.500 0.001 0.000 2.081 196 R HA -0.082 4.258 4.340 0.000 0.000 0.235 196 R C 2.047 178.311 176.300 -0.061 0.000 1.131 196 R CA 1.283 57.375 56.100 -0.014 0.000 0.960 196 R CB -0.516 29.790 30.300 0.009 0.000 0.856 196 R HN 0.403 nan 8.270 nan 0.000 0.436 197 I N 1.059 121.572 120.570 -0.095 0.000 2.142 197 I HA -0.262 3.908 4.170 0.000 0.000 0.240 197 I C 2.204 178.188 176.117 -0.221 0.000 1.078 197 I CA 1.518 62.708 61.300 -0.183 0.000 1.343 197 I CB -0.381 37.438 38.000 -0.301 0.000 1.046 197 I HN 0.234 nan 8.210 nan 0.000 0.405 198 E N 0.926 120.991 120.200 -0.226 0.000 2.118 198 E HA -0.222 4.128 4.350 0.000 0.000 0.195 198 E C 2.286 178.845 176.600 -0.069 0.000 0.992 198 E CA 1.286 57.597 56.400 -0.148 0.000 0.804 198 E CB -0.178 29.484 29.700 -0.062 0.000 0.741 198 E HN 0.517 nan 8.360 nan 0.000 0.458 199 A N 0.849 123.637 122.820 -0.054 0.000 2.019 199 A HA -0.122 4.198 4.320 0.000 0.000 0.219 199 A C 2.404 179.965 177.584 -0.037 0.000 1.164 199 A CA 1.052 53.069 52.037 -0.032 0.000 0.644 199 A CB -0.273 18.714 19.000 -0.023 0.000 0.805 199 A HN 0.109 nan 8.150 nan 0.000 0.449 200 V N -0.333 119.548 119.914 -0.054 0.000 2.535 200 V HA -0.100 4.020 4.120 0.000 0.000 0.246 200 V C 2.386 178.456 176.094 -0.039 0.000 1.045 200 V CA 0.964 63.236 62.300 -0.047 0.000 1.058 200 V CB -0.576 31.213 31.823 -0.056 0.000 0.689 200 V HN 0.414 nan 8.190 nan 0.000 0.461 201 L N 0.451 121.644 121.223 -0.050 0.000 2.012 201 L HA -0.178 4.162 4.340 0.000 0.000 0.210 201 L C 2.594 179.462 176.870 -0.003 0.000 1.073 201 L CA 2.226 57.052 54.840 -0.023 0.000 0.748 201 L CB -1.425 40.624 42.059 -0.017 0.000 0.891 201 L HN 0.461 nan 8.230 nan 0.000 0.431 202 E N 0.124 120.322 120.200 -0.004 0.000 2.118 202 E HA -0.273 4.077 4.350 0.000 0.000 0.195 202 E C 2.064 178.663 176.600 -0.001 0.000 0.992 202 E CA 1.561 57.963 56.400 0.004 0.000 0.804 202 E CB 0.008 29.710 29.700 0.003 0.000 0.741 202 E HN 0.386 nan 8.360 nan 0.000 0.458 203 E N 0.353 120.548 120.200 -0.009 0.000 2.047 203 E HA -0.122 4.228 4.350 0.000 0.000 0.191 203 E C 2.071 178.667 176.600 -0.006 0.000 0.987 203 E CA 1.793 58.186 56.400 -0.012 0.000 0.799 203 E CB -0.408 29.279 29.700 -0.021 0.000 0.752 203 E HN 0.617 nan 8.360 nan 0.000 0.449 204 I N -3.278 117.290 120.570 -0.004 0.000 3.059 204 I HA 0.270 4.440 4.170 0.000 0.000 0.270 204 I C 1.673 177.794 176.117 0.007 0.000 1.238 204 I CA 0.601 61.903 61.300 0.002 0.000 1.478 204 I CB -0.656 37.345 38.000 0.001 0.000 1.097 204 I HN 0.191 nan 8.210 nan 0.000 0.455 205 G N 2.957 111.762 108.800 0.009 0.000 2.690 205 G HA2 -0.407 3.553 3.960 0.000 0.000 0.334 205 G HA3 -0.407 3.553 3.960 0.000 0.000 0.334 205 G C 0.757 175.667 174.900 0.018 0.000 1.250 205 G CA 1.005 46.114 45.100 0.014 0.000 0.994 205 G HN 0.543 nan 8.290 nan 0.000 0.549 206 K N 0.943 121.353 120.400 0.017 0.000 2.399 206 K HA 0.217 4.537 4.320 0.000 0.000 0.204 206 K C 0.636 177.245 176.600 0.015 0.000 1.023 206 K CA 0.275 56.573 56.287 0.019 0.000 1.127 206 K CB 0.547 33.058 32.500 0.019 0.000 0.856 206 K HN 0.371 nan 8.250 nan 0.000 0.514 207 D N 0.765 121.173 120.400 0.013 0.000 2.350 207 D HA 0.088 4.728 4.640 0.000 0.000 0.213 207 D C 0.218 176.524 176.300 0.011 0.000 1.031 207 D CA 0.340 54.347 54.000 0.013 0.000 0.861 207 D CB 0.791 41.599 40.800 0.013 0.000 0.926 207 D HN 0.189 nan 8.370 nan 0.000 0.520 208 A N 0.064 122.885 122.820 0.002 0.000 2.601 208 A HA 0.516 4.836 4.320 0.000 0.000 0.291 208 A C -1.379 176.182 177.584 -0.038 0.000 1.075 208 A CA -0.717 51.309 52.037 -0.019 0.000 0.671 208 A CB 1.540 20.535 19.000 -0.008 0.000 1.277 208 A HN -0.097 nan 8.150 nan 0.000 0.417 209 Q N -0.345 119.394 119.800 -0.102 0.000 2.301 209 Q HA 0.643 4.983 4.340 0.000 0.000 0.267 209 Q C -1.402 174.509 176.000 -0.148 0.000 1.035 209 Q CA -0.869 54.875 55.803 -0.098 0.000 0.856 209 Q CB 2.599 31.266 28.738 -0.118 0.000 1.337 209 Q HN 0.651 nan 8.270 nan 0.000 0.450 210 L N 1.191 122.372 121.223 -0.069 0.000 2.317 210 L HA 0.791 5.131 4.340 0.000 0.000 0.281 210 L C -1.476 175.330 176.870 -0.106 0.000 1.024 210 L CA -0.226 54.555 54.840 -0.099 0.000 0.810 210 L CB 1.620 43.647 42.059 -0.053 0.000 1.240 210 L HN 0.706 nan 8.230 nan 0.000 0.427 211 A N 4.604 127.280 122.820 -0.241 0.000 2.355 211 A HA 0.765 5.085 4.320 0.000 0.000 0.317 211 A C -1.049 176.455 177.584 -0.133 0.000 1.094 211 A CA -0.322 51.510 52.037 -0.341 0.000 0.764 211 A CB 1.529 19.879 19.000 -1.083 0.000 1.230 211 A HN 1.035 nan 8.150 nan 0.000 0.448 212 V N -0.430 119.515 119.914 0.053 0.000 2.581 212 V HA 0.807 4.927 4.120 0.000 0.000 0.303 212 V C -1.007 175.235 176.094 0.247 0.000 1.041 212 V CA -0.697 61.674 62.300 0.119 0.000 0.907 212 V CB 1.825 33.720 31.823 0.120 0.000 0.994 212 V HN 0.788 nan 8.190 nan 0.000 0.442 213 D N 2.958 123.456 120.400 0.163 0.000 2.542 213 D HA 0.664 5.304 4.640 0.000 0.000 0.252 213 D C 0.418 176.742 176.300 0.041 0.000 1.222 213 D CA 0.021 54.112 54.000 0.151 0.000 0.895 213 D CB 2.029 42.921 40.800 0.153 0.000 1.207 213 D HN 0.856 nan 8.370 nan 0.000 0.558 214 A N 3.784 126.566 122.820 -0.063 0.000 2.251 214 A HA 0.083 4.403 4.320 0.000 0.000 0.209 214 A C 0.948 178.360 177.584 -0.287 0.000 1.187 214 A CA -0.102 51.718 52.037 -0.361 0.000 0.823 214 A CB -0.412 18.020 19.000 -0.947 0.000 0.846 214 A HN 0.746 nan 8.150 nan 0.000 0.486 215 N N -0.931 117.705 118.700 -0.106 0.000 2.696 215 N HA -0.227 4.513 4.740 0.000 0.000 0.249 215 N C 0.858 176.320 175.510 -0.079 0.000 1.090 215 N CA 1.220 54.248 53.050 -0.038 0.000 0.716 215 N CB -1.465 37.079 38.487 0.095 0.000 1.020 215 N HN 1.297 nan 8.380 nan 0.000 0.548 216 G N -0.156 108.545 108.800 -0.165 0.000 2.225 216 G HA2 -0.387 3.573 3.960 0.000 0.000 0.267 216 G HA3 -0.387 3.573 3.960 0.000 0.000 0.267 216 G C 0.882 175.811 174.900 0.048 0.000 1.024 216 G CA 1.074 46.099 45.100 -0.125 0.000 0.784 216 G HN 0.566 nan 8.290 nan 0.000 0.507 217 R N -0.775 119.705 120.500 -0.034 0.000 2.173 217 R HA 0.297 4.637 4.340 0.000 0.000 0.208 217 R C 1.021 177.406 176.300 0.140 0.000 1.035 217 R CA 0.256 56.405 56.100 0.082 0.000 1.004 217 R CB -0.179 30.122 30.300 0.000 0.000 0.917 217 R HN 0.265 nan 8.270 nan 0.000 0.462 218 F N 1.560 121.520 119.950 0.017 0.000 2.418 218 F HA 0.212 4.739 4.527 0.000 0.000 0.341 218 F C 0.804 176.610 175.800 0.010 0.000 1.120 218 F CA -1.630 56.368 58.000 -0.003 0.000 1.232 218 F CB -0.119 38.867 39.000 -0.024 0.000 1.175 218 F HN 0.111 nan 8.300 nan 0.000 0.569 219 N N 1.134 119.964 118.700 0.216 0.000 2.476 219 N HA 0.256 4.996 4.740 0.000 0.000 0.287 219 N C 0.751 176.324 175.510 0.105 0.000 1.262 219 N CA -0.679 52.441 53.050 0.117 0.000 0.980 219 N CB 0.063 38.593 38.487 0.072 0.000 1.163 219 N HN 0.441 nan 8.380 nan 0.000 0.592 220 L N -0.208 121.056 121.223 0.068 0.000 1.989 220 L HA -0.117 4.223 4.340 0.000 0.000 0.211 220 L C 1.874 178.757 176.870 0.022 0.000 1.071 220 L CA 1.931 56.806 54.840 0.059 0.000 0.749 220 L CB -1.005 41.087 42.059 0.054 0.000 0.890 220 L HN 0.696 nan 8.230 nan 0.000 0.431 221 E N -1.258 118.941 120.200 -0.001 0.000 2.058 221 E HA -0.215 4.135 4.350 0.000 0.000 0.194 221 E C 1.944 178.511 176.600 -0.054 0.000 0.997 221 E CA 1.864 58.238 56.400 -0.043 0.000 0.801 221 E CB -0.247 29.434 29.700 -0.032 0.000 0.746 221 E HN 0.573 nan 8.360 nan 0.000 0.450 222 T N 0.109 114.635 114.554 -0.046 0.000 2.746 222 T HA -0.125 4.225 4.350 0.000 0.000 0.267 222 T C 1.888 176.494 174.700 -0.158 0.000 1.039 222 T CA 1.179 63.198 62.100 -0.135 0.000 1.142 222 T CB -0.540 68.194 68.868 -0.222 0.000 0.866 222 T HN 0.370 nan 8.240 nan 0.000 0.444 223 G N 1.214 110.022 108.800 0.013 0.000 2.442 223 G HA2 -0.142 3.819 3.960 0.000 0.000 0.219 223 G HA3 -0.142 3.819 3.960 0.000 0.000 0.219 223 G C 1.519 176.541 174.900 0.203 0.000 1.141 223 G CA 0.474 45.710 45.100 0.226 0.000 0.763 223 G HN 0.490 nan 8.290 nan 0.000 0.554 224 I N 1.100 121.690 120.570 0.033 0.000 2.286 224 I HA -0.096 4.074 4.170 0.000 0.000 0.245 224 I C 3.282 179.367 176.117 -0.054 0.000 1.104 224 I CA 0.762 61.999 61.300 -0.105 0.000 1.397 224 I CB -0.224 37.511 38.000 -0.442 0.000 1.072 224 I HN 0.245 nan 8.210 nan 0.000 0.417 225 A N 0.470 123.260 122.820 -0.049 0.000 1.865 225 A HA -0.267 4.053 4.320 0.000 0.000 0.217 225 A C 2.179 179.752 177.584 -0.018 0.000 1.191 225 A CA 1.653 53.656 52.037 -0.057 0.000 0.623 225 A CB -1.187 17.763 19.000 -0.084 0.000 0.826 225 A HN 0.406 nan 8.150 nan 0.000 0.444 226 Y N -0.166 120.074 120.300 -0.100 0.000 2.333 226 Y HA -0.093 4.457 4.550 0.000 0.000 0.290 226 Y C 2.829 178.717 175.900 -0.020 0.000 1.144 226 Y CA 0.915 58.980 58.100 -0.057 0.000 1.228 226 Y CB -0.191 38.247 38.460 -0.036 0.000 0.985 226 Y HN 0.371 nan 8.280 nan 0.000 0.542 227 A N 0.190 123.154 122.820 0.240 0.000 1.873 227 A HA -0.203 4.117 4.320 0.000 0.000 0.215 227 A C 2.124 179.890 177.584 0.303 0.000 1.186 227 A CA 1.732 53.956 52.037 0.312 0.000 0.616 227 A CB -0.441 18.834 19.000 0.459 0.000 0.823 227 A HN 0.373 nan 8.150 nan 0.000 0.442 228 K N -1.131 119.377 120.400 0.179 0.000 2.147 228 K HA -0.099 4.221 4.320 0.000 0.000 0.205 228 K C 2.127 178.775 176.600 0.082 0.000 1.049 228 K CA 1.425 57.787 56.287 0.124 0.000 0.936 228 K CB -0.199 32.333 32.500 0.055 0.000 0.722 228 K HN 0.517 nan 8.250 nan 0.000 0.446 229 M N 0.519 120.155 119.600 0.060 0.000 2.160 229 M HA -0.065 4.415 4.480 0.000 0.000 0.264 229 M C 1.701 178.111 176.300 0.184 0.000 1.073 229 M CA 1.421 56.757 55.300 0.060 0.000 1.142 229 M CB -0.184 32.392 32.600 -0.041 0.000 1.358 229 M HN 0.052 nan 8.290 nan 0.000 0.422 230 L N 1.385 122.730 121.223 0.203 0.000 2.093 230 L HA -0.129 4.211 4.340 0.000 0.000 0.208 230 L C 2.642 179.733 176.870 0.369 0.000 1.085 230 L CA 1.764 56.787 54.840 0.305 0.000 0.755 230 L CB -1.182 40.917 42.059 0.066 0.000 0.904 230 L HN 0.456 nan 8.230 nan 0.000 0.435 231 R N -1.104 119.578 120.500 0.304 0.000 2.241 231 R HA -0.114 4.226 4.340 0.000 0.000 0.224 231 R C 0.917 177.206 176.300 -0.019 0.000 1.101 231 R CA 1.307 57.467 56.100 0.100 0.000 0.995 231 R CB -0.579 29.744 30.300 0.039 0.000 0.870 231 R HN 0.282 nan 8.270 nan 0.000 0.463 232 D N -0.075 120.260 120.400 -0.107 0.000 2.355 232 D HA -0.004 4.637 4.640 0.000 0.000 0.218 232 D C -0.364 175.672 176.300 -0.440 0.000 1.004 232 D CA 0.748 54.558 54.000 -0.317 0.000 0.880 232 D CB 0.079 40.596 40.800 -0.471 0.000 0.911 232 D HN 0.226 nan 8.370 nan 0.000 0.528 233 Y N 0.174 120.500 120.300 0.044 0.000 2.446 233 Y HA 0.313 4.863 4.550 0.000 0.000 0.338 233 Y C -1.722 174.212 175.900 0.056 0.000 1.055 233 Y CA -2.668 55.460 58.100 0.047 0.000 1.101 233 Y CB 1.048 39.541 38.460 0.054 0.000 1.221 233 Y HN -0.223 nan 8.280 nan 0.000 0.460 234 P HA 0.090 nan 4.420 nan 0.000 0.220 234 P C -0.824 176.583 177.300 0.179 0.000 1.806 234 P CA 0.024 63.214 63.100 0.150 0.000 0.976 234 P CB -0.248 31.522 31.700 0.116 0.000 1.952 235 L N 0.687 122.039 121.223 0.216 0.000 2.452 235 L HA 0.145 4.485 4.340 0.000 0.000 0.267 235 L C 1.783 178.819 176.870 0.277 0.000 1.188 235 L CA -0.036 54.942 54.840 0.229 0.000 0.821 235 L CB -0.767 41.455 42.059 0.272 0.000 1.102 235 L HN 0.058 nan 8.230 nan 0.000 0.470 236 F N 1.977 121.953 119.950 0.044 0.000 2.163 236 F HA 0.008 4.535 4.527 -0.000 0.000 0.297 236 F C 0.188 176.164 175.800 0.294 0.000 1.094 236 F CA 0.746 58.773 58.000 0.044 0.000 1.290 236 F CB 0.250 39.107 39.000 -0.239 0.000 1.017 236 F HN 0.556 nan 8.300 nan 0.000 0.483 237 W N -1.696 119.761 121.300 0.261 0.000 3.161 237 W HA 0.349 5.009 4.660 0.000 0.000 0.314 237 W C -2.425 174.276 176.519 0.304 0.000 1.245 237 W CA -2.239 55.259 57.345 0.255 0.000 1.191 237 W CB -0.492 29.076 29.460 0.179 0.000 1.392 237 W HN -0.130 nan 8.180 nan 0.000 0.568 238 Y N 3.434 124.045 120.300 0.518 0.000 2.417 238 Y HA 0.506 5.056 4.550 0.000 0.000 0.336 238 Y C -0.283 175.728 175.900 0.184 0.000 0.961 238 Y CA -1.965 56.267 58.100 0.219 0.000 1.215 238 Y CB 0.745 39.047 38.460 -0.264 0.000 1.120 238 Y HN 0.675 nan 8.280 nan 0.000 0.499 239 E N 4.257 124.694 120.200 0.395 0.000 2.231 239 E HA 0.189 4.539 4.350 0.000 0.000 0.277 239 E C -0.501 176.046 176.600 -0.088 0.000 0.999 239 E CA -0.517 55.929 56.400 0.077 0.000 0.827 239 E CB 0.718 30.557 29.700 0.232 0.000 1.101 239 E HN 0.736 nan 8.360 nan 0.000 0.393 240 E N 2.596 122.692 120.200 -0.172 0.000 2.173 240 E HA -0.238 4.112 4.350 0.000 0.000 0.160 240 E C 0.270 176.707 176.600 -0.270 0.000 1.581 240 E CA 0.125 56.407 56.400 -0.197 0.000 0.618 240 E CB -0.607 29.007 29.700 -0.144 0.000 1.049 240 E HN 0.500 nan 8.360 nan 0.000 0.311 241 V N 1.571 121.267 119.914 -0.363 0.000 2.237 241 V HA -0.126 3.994 4.120 0.000 0.000 0.245 241 V C 1.547 177.520 176.094 -0.202 0.000 1.046 241 V CA 2.175 64.249 62.300 -0.377 0.000 1.007 241 V CB -0.451 31.109 31.823 -0.439 0.000 0.638 241 V HN 0.596 nan 8.190 nan 0.000 0.445 242 G N -1.321 107.409 108.800 -0.117 0.000 2.887 242 G HA2 0.322 4.283 3.960 0.000 0.000 0.277 242 G HA3 0.322 4.283 3.960 0.000 0.000 0.277 242 G C -1.113 173.744 174.900 -0.071 0.000 1.346 242 G CA -0.323 44.753 45.100 -0.039 0.000 1.058 242 G HN 0.225 nan 8.290 nan 0.000 0.535 243 D N -0.152 120.224 120.400 -0.040 0.000 2.506 243 D HA 0.016 4.656 4.640 0.000 0.000 0.234 243 D C -1.117 175.092 176.300 -0.151 0.000 1.143 243 D CA -0.893 53.064 54.000 -0.071 0.000 0.871 243 D CB 1.619 42.391 40.800 -0.047 0.000 1.190 243 D HN -0.108 nan 8.370 nan 0.000 0.459 244 P HA -0.097 nan 4.420 nan 0.000 0.217 244 P C 1.078 178.204 177.300 -0.291 0.000 1.148 244 P CA 1.054 64.036 63.100 -0.198 0.000 0.828 244 P CB 0.164 31.742 31.700 -0.204 0.000 0.783 245 L N -1.789 119.214 121.223 -0.367 0.000 2.607 245 L HA 0.161 4.501 4.340 0.000 0.000 0.228 245 L C 0.884 177.247 176.870 -0.846 0.000 1.123 245 L CA 0.093 54.526 54.840 -0.677 0.000 0.890 245 L CB -0.212 41.646 42.059 -0.335 0.000 1.103 245 L HN -0.147 nan 8.230 nan 0.000 0.468 246 D N -0.436 119.674 120.400 -0.485 0.000 2.631 246 D HA 0.004 4.644 4.640 0.000 0.000 0.227 246 D C 0.956 177.133 176.300 -0.206 0.000 1.146 246 D CA -0.284 53.544 54.000 -0.287 0.000 1.009 246 D CB 0.302 41.028 40.800 -0.124 0.000 1.057 246 D HN 0.106 nan 8.370 nan 0.000 0.509 247 Y N 1.184 121.502 120.300 0.030 0.000 2.256 247 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 247 Y C 2.476 178.414 175.900 0.065 0.000 1.155 247 Y CA 1.073 59.208 58.100 0.058 0.000 1.203 247 Y CB -0.799 37.738 38.460 0.128 0.000 0.980 247 Y HN 0.408 nan 8.280 nan 0.000 0.530 248 A N -0.014 122.909 122.820 0.173 0.000 1.933 248 A HA -0.137 4.183 4.320 0.000 0.000 0.218 248 A C 2.327 179.974 177.584 0.105 0.000 1.175 248 A CA 1.435 53.548 52.037 0.127 0.000 0.628 248 A CB -1.014 18.034 19.000 0.081 0.000 0.814 248 A HN 0.534 nan 8.150 nan 0.000 0.444 249 L N -0.945 120.322 121.223 0.074 0.000 2.005 249 L HA -0.222 4.118 4.340 0.000 0.000 0.207 249 L C 2.710 179.631 176.870 0.084 0.000 1.072 249 L CA 2.335 57.217 54.840 0.071 0.000 0.744 249 L CB -0.354 41.727 42.059 0.038 0.000 0.895 249 L HN 0.478 nan 8.230 nan 0.000 0.433 250 Q N 0.295 120.137 119.800 0.070 0.000 2.112 250 Q HA -0.234 4.107 4.340 0.000 0.000 0.206 250 Q C 2.011 178.072 176.000 0.103 0.000 0.987 250 Q CA 2.427 58.270 55.803 0.067 0.000 0.858 250 Q CB -0.438 28.345 28.738 0.074 0.000 0.905 250 Q HN 0.623 nan 8.270 nan 0.000 0.420 251 A N 0.091 122.986 122.820 0.126 0.000 1.898 251 A HA 0.015 4.335 4.320 0.000 0.000 0.216 251 A C 2.277 179.934 177.584 0.123 0.000 1.181 251 A CA 1.747 53.858 52.037 0.123 0.000 0.620 251 A CB -1.113 17.965 19.000 0.131 0.000 0.819 251 A HN 0.532 nan 8.150 nan 0.000 0.442 252 A N -0.924 121.980 122.820 0.140 0.000 2.070 252 A HA 0.039 4.359 4.320 0.000 0.000 0.220 252 A C 1.901 179.641 177.584 0.259 0.000 1.159 252 A CA 1.437 53.581 52.037 0.178 0.000 0.656 252 A CB -0.424 18.694 19.000 0.196 0.000 0.800 252 A HN 0.383 nan 8.150 nan 0.000 0.453 253 L N -0.564 120.806 121.223 0.245 0.000 2.201 253 L HA -0.071 4.269 4.340 0.000 0.000 0.212 253 L C 2.859 179.910 176.870 0.301 0.000 1.105 253 L CA 1.499 56.533 54.840 0.324 0.000 0.775 253 L CB -0.982 41.199 42.059 0.203 0.000 0.913 253 L HN 0.406 nan 8.230 nan 0.000 0.440 254 A N -0.739 122.190 122.820 0.181 0.000 1.986 254 A HA -0.285 4.035 4.320 0.000 0.000 0.220 254 A C 2.316 179.927 177.584 0.044 0.000 1.171 254 A CA 1.851 53.964 52.037 0.128 0.000 0.640 254 A CB -0.583 18.462 19.000 0.075 0.000 0.811 254 A HN 0.575 nan 8.150 nan 0.000 0.451 255 E N -1.606 118.545 120.200 -0.082 0.000 2.268 255 E HA -0.128 4.222 4.350 0.000 0.000 0.195 255 E C 0.925 177.227 176.600 -0.496 0.000 0.995 255 E CA 1.059 57.236 56.400 -0.373 0.000 0.836 255 E CB -0.125 29.185 29.700 -0.649 0.000 0.763 255 E HN 0.667 nan 8.360 nan 0.000 0.491 256 F N -1.357 118.683 119.950 0.151 0.000 2.724 256 F HA 0.231 4.758 4.527 0.000 0.000 0.306 256 F C -0.076 175.882 175.800 0.263 0.000 1.100 256 F CA -0.328 57.779 58.000 0.178 0.000 1.255 256 F CB 0.605 39.718 39.000 0.189 0.000 1.072 256 F HN -0.074 nan 8.300 nan 0.000 0.589 257 Y N 1.706 122.165 120.300 0.265 0.000 2.488 257 Y HA 0.402 4.952 4.550 0.000 0.000 0.330 257 Y C -2.292 173.703 175.900 0.159 0.000 1.013 257 Y CA -2.852 55.394 58.100 0.243 0.000 1.304 257 Y CB 1.200 39.873 38.460 0.355 0.000 1.098 257 Y HN -0.145 nan 8.280 nan 0.000 0.498 258 P HA 0.018 nan 4.420 nan 0.000 0.219 258 P C 0.722 177.952 177.300 -0.118 0.000 1.150 258 P CA 0.944 63.991 63.100 -0.089 0.000 0.814 258 P CB 0.327 31.964 31.700 -0.106 0.000 0.787 259 G N 1.524 110.112 108.800 -0.353 0.000 2.594 259 G HA2 0.235 4.195 3.960 0.000 0.000 0.243 259 G HA3 0.235 4.195 3.960 0.000 0.000 0.243 259 G C -2.354 172.656 174.900 0.184 0.000 1.229 259 G CA -0.912 44.085 45.100 -0.173 0.000 0.843 259 G HN 0.041 nan 8.290 nan 0.000 0.578 260 P HA 0.022 nan 4.420 nan 0.000 0.265 260 P C -0.294 177.270 177.300 0.440 0.000 1.193 260 P CA 0.676 63.925 63.100 0.248 0.000 0.765 260 P CB 0.696 32.507 31.700 0.185 0.000 0.823 261 M N 1.700 121.469 119.600 0.282 0.000 2.716 261 M HA 0.732 5.212 4.480 0.000 0.000 0.307 261 M C -0.227 176.090 176.300 0.029 0.000 1.223 261 M CA -0.839 54.578 55.300 0.194 0.000 0.871 261 M CB 2.682 35.343 32.600 0.101 0.000 1.739 261 M HN 0.356 nan 8.290 nan 0.000 0.475 262 A N 0.572 123.303 122.820 -0.148 0.000 2.587 262 A HA 0.922 5.242 4.320 0.000 0.000 0.293 262 A C -0.870 176.546 177.584 -0.280 0.000 1.087 262 A CA -0.548 51.295 52.037 -0.322 0.000 0.692 262 A CB 2.303 20.773 19.000 -0.884 0.000 1.291 262 A HN 0.765 nan 8.150 nan 0.000 0.407 263 T N -1.457 112.925 114.554 -0.287 0.000 2.676 263 T HA 0.577 4.927 4.350 0.000 0.000 0.308 263 T C 0.401 174.909 174.700 -0.318 0.000 1.740 263 T CA 0.922 62.875 62.100 -0.245 0.000 0.982 263 T CB 0.596 69.356 68.868 -0.179 0.000 1.724 263 T HN 2.639 nan 8.240 nan 0.000 0.497 264 G N 1.178 109.824 108.800 -0.256 0.000 2.296 264 G HA2 -0.178 3.782 3.960 0.000 0.000 0.188 264 G HA3 -0.178 3.782 3.960 0.000 0.000 0.188 264 G C 0.753 175.554 174.900 -0.165 0.000 1.000 264 G CA 1.203 46.134 45.100 -0.282 0.000 0.672 264 G HN 1.071 nan 8.290 nan 0.000 0.483 265 E N 0.417 120.512 120.200 -0.174 0.000 2.209 265 E HA -0.086 4.264 4.350 0.000 0.000 0.196 265 E C 1.293 177.716 176.600 -0.294 0.000 0.993 265 E CA 1.224 57.525 56.400 -0.165 0.000 0.819 265 E CB -0.207 29.345 29.700 -0.247 0.000 0.745 265 E HN 0.398 nan 8.360 nan 0.000 0.477 266 N N 0.541 119.000 118.700 -0.401 0.000 2.251 266 N HA 0.201 4.941 4.740 0.000 0.000 0.217 266 N C -0.654 174.193 175.510 -1.106 0.000 1.124 266 N CA 0.131 52.742 53.050 -0.730 0.000 0.843 266 N CB 0.692 38.964 38.487 -0.357 0.000 1.024 266 N HN 0.199 nan 8.380 nan 0.000 0.501 267 L N 0.617 121.383 121.223 -0.762 0.000 2.287 267 L HA 0.401 4.741 4.340 0.000 0.000 0.287 267 L C -0.211 176.357 176.870 -0.504 0.000 1.022 267 L CA -0.539 54.025 54.840 -0.460 0.000 0.814 267 L CB 0.704 42.754 42.059 -0.015 0.000 1.217 267 L HN -0.068 nan 8.230 nan 0.000 0.420 268 F N 0.803 120.802 119.950 0.083 0.000 2.772 268 F HA 0.226 4.753 4.527 0.000 0.000 0.302 268 F C 0.759 176.606 175.800 0.078 0.000 1.136 268 F CA -0.475 57.569 58.000 0.072 0.000 1.322 268 F CB 0.356 39.379 39.000 0.039 0.000 0.967 268 F HN 0.413 nan 8.300 nan 0.000 0.513 269 S N -2.513 113.215 115.700 0.045 0.000 2.565 269 S HA 0.262 4.732 4.470 0.000 0.000 0.269 269 S C 0.333 174.769 174.600 -0.273 0.000 1.153 269 S CA -0.611 57.509 58.200 -0.134 0.000 0.835 269 S CB 0.861 63.718 63.200 -0.572 0.000 1.122 269 S HN 0.345 nan 8.310 nan 0.000 0.462 270 H N 0.552 119.467 119.070 -0.258 0.000 2.457 270 H HA 0.078 4.634 4.556 0.000 0.000 0.294 270 H C 1.540 176.717 175.328 -0.252 0.000 1.064 270 H CA 1.819 57.682 56.048 -0.308 0.000 1.330 270 H CB -0.351 29.259 29.762 -0.253 0.000 1.395 270 H HN 0.569 nan 8.280 nan 0.000 0.541 271 Q N 0.663 120.020 119.800 -0.737 0.000 2.079 271 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 271 Q C 1.744 177.620 176.000 -0.206 0.000 0.974 271 Q CA 1.614 57.169 55.803 -0.413 0.000 0.840 271 Q CB 0.055 28.611 28.738 -0.303 0.000 0.898 271 Q HN 0.568 nan 8.270 nan 0.000 0.430 272 D N -0.132 120.170 120.400 -0.164 0.000 2.144 272 D HA -0.085 4.555 4.640 0.000 0.000 0.200 272 D C 1.723 177.932 176.300 -0.152 0.000 0.978 272 D CA 1.274 55.240 54.000 -0.055 0.000 0.833 272 D CB -0.097 40.711 40.800 0.012 0.000 0.961 272 D HN 0.272 nan 8.370 nan 0.000 0.470 273 A N 1.141 123.762 122.820 -0.332 0.000 1.902 273 A HA -0.200 4.120 4.320 0.000 0.000 0.217 273 A C 2.188 179.541 177.584 -0.385 0.000 1.181 273 A CA 1.541 53.289 52.037 -0.482 0.000 0.623 273 A CB -0.518 17.861 19.000 -1.036 0.000 0.818 273 A HN 0.126 nan 8.150 nan 0.000 0.443 274 R N -0.312 119.977 120.500 -0.351 0.000 2.096 274 R HA -0.141 4.199 4.340 0.000 0.000 0.235 274 R C 1.636 177.648 176.300 -0.479 0.000 1.127 274 R CA 1.643 57.513 56.100 -0.383 0.000 0.968 274 R CB -0.262 29.921 30.300 -0.196 0.000 0.861 274 R HN 0.506 nan 8.270 nan 0.000 0.440 275 N N 0.785 119.249 118.700 -0.392 0.000 2.188 275 N HA -0.158 4.582 4.740 0.000 0.000 0.184 275 N C 1.641 176.595 175.510 -0.926 0.000 1.018 275 N CA 0.830 53.571 53.050 -0.515 0.000 0.858 275 N CB -0.234 38.099 38.487 -0.257 0.000 0.989 275 N HN 0.189 nan 8.380 nan 0.000 0.426 276 L N 1.285 122.049 121.223 -0.765 0.000 2.017 276 L HA -0.020 4.320 4.340 0.000 0.000 0.208 276 L C 1.932 178.530 176.870 -0.454 0.000 1.073 276 L CA 1.392 55.891 54.840 -0.568 0.000 0.745 276 L CB -0.656 41.330 42.059 -0.122 0.000 0.894 276 L HN 0.085 nan 8.230 nan 0.000 0.432 277 L N -1.012 119.895 121.223 -0.525 0.000 2.201 277 L HA -0.148 4.192 4.340 0.000 0.000 0.212 277 L C 2.701 179.286 176.870 -0.476 0.000 1.105 277 L CA 1.039 55.564 54.840 -0.524 0.000 0.775 277 L CB -0.498 41.105 42.059 -0.760 0.000 0.913 277 L HN 0.270 nan 8.230 nan 0.000 0.440 278 R N -1.127 118.955 120.500 -0.696 0.000 2.093 278 R HA -0.067 4.273 4.340 0.000 0.000 0.224 278 R C 1.526 177.381 176.300 -0.743 0.000 1.101 278 R CA 1.209 56.840 56.100 -0.782 0.000 0.979 278 R CB 0.068 29.604 30.300 -1.273 0.000 0.877 278 R HN 0.306 nan 8.270 nan 0.000 0.441 279 Y N -2.339 117.836 120.300 -0.209 0.000 2.426 279 Y HA 0.334 4.884 4.550 0.000 0.000 0.249 279 Y C 1.996 177.899 175.900 0.006 0.000 1.103 279 Y CA -0.176 57.873 58.100 -0.086 0.000 1.256 279 Y CB -0.163 38.257 38.460 -0.066 0.000 1.208 279 Y HN 0.017 nan 8.280 nan 0.000 0.519 280 G N 0.209 109.044 108.800 0.058 0.000 2.509 280 G HA2 0.124 4.084 3.960 0.000 0.000 0.218 280 G HA3 0.124 4.084 3.960 0.000 0.000 0.218 280 G C 1.665 176.640 174.900 0.125 0.000 1.124 280 G CA 0.558 45.748 45.100 0.150 0.000 0.776 280 G HN 0.581 nan 8.290 nan 0.000 0.547 281 G N -0.171 108.691 108.800 0.103 0.000 2.258 281 G HA2 -0.327 3.633 3.960 0.000 0.000 0.274 281 G HA3 -0.327 3.633 3.960 0.000 0.000 0.274 281 G C 0.447 175.418 174.900 0.118 0.000 1.021 281 G CA 0.598 45.761 45.100 0.105 0.000 0.798 281 G HN 0.467 nan 8.290 nan 0.000 0.507 282 M N -1.026 118.673 119.600 0.165 0.000 2.228 282 M HA 0.429 4.910 4.480 0.000 0.000 0.326 282 M C 0.828 177.244 176.300 0.193 0.000 1.122 282 M CA -0.156 55.270 55.300 0.211 0.000 1.161 282 M CB 0.624 33.395 32.600 0.286 0.000 1.437 282 M HN 0.057 nan 8.290 nan 0.000 0.465 283 R N 2.610 123.150 120.500 0.068 0.000 2.205 283 R HA 0.221 4.561 4.340 0.000 0.000 0.342 283 R C -1.742 174.318 176.300 -0.399 0.000 1.058 283 R CA -1.617 54.409 56.100 -0.123 0.000 0.904 283 R CB -0.146 30.092 30.300 -0.104 0.000 1.089 283 R HN 0.364 nan 8.270 nan 0.000 0.471 284 P HA -0.169 nan 4.420 nan 0.000 0.228 284 P C -0.094 176.696 177.300 -0.850 0.000 1.151 284 P CA 1.040 63.189 63.100 -1.585 0.000 0.770 284 P CB 0.413 31.032 31.700 -1.803 0.000 0.786 285 D N 0.302 120.384 120.400 -0.529 0.000 2.333 285 D HA -0.111 4.529 4.640 0.000 0.000 0.208 285 D C 1.661 177.735 176.300 -0.376 0.000 0.984 285 D CA 0.648 54.419 54.000 -0.381 0.000 0.873 285 D CB -0.391 40.250 40.800 -0.265 0.000 0.935 285 D HN 0.357 nan 8.370 nan 0.000 0.521 286 R N -1.180 119.076 120.500 -0.407 0.000 2.591 286 R HA 0.228 4.568 4.340 0.000 0.000 0.288 286 R C -0.396 175.550 176.300 -0.590 0.000 0.947 286 R CA -0.499 55.337 56.100 -0.441 0.000 1.085 286 R CB 0.115 30.268 30.300 -0.244 0.000 1.618 286 R HN -0.142 nan 8.270 nan 0.000 0.524 287 D N 0.848 120.991 120.400 -0.429 0.000 2.383 287 D HA 0.211 4.851 4.640 0.000 0.000 0.248 287 D C -0.758 175.243 176.300 -0.499 0.000 1.170 287 D CA 0.198 54.008 54.000 -0.317 0.000 0.977 287 D CB 0.635 41.443 40.800 0.013 0.000 1.120 287 D HN 0.043 nan 8.370 nan 0.000 0.481 288 W N -0.076 121.158 121.300 -0.110 0.000 2.736 288 W HA 0.493 5.153 4.660 -0.000 0.000 0.335 288 W C -0.591 175.738 176.519 -0.317 0.000 1.059 288 W CA -0.748 56.477 57.345 -0.200 0.000 1.226 288 W CB 0.913 30.108 29.460 -0.440 0.000 1.416 288 W HN -0.083 nan 8.180 nan 0.000 0.505 289 L N 2.753 123.919 121.223 -0.095 0.000 2.272 289 L HA 0.353 4.693 4.340 0.000 0.000 0.289 289 L C 0.487 177.073 176.870 -0.473 0.000 1.032 289 L CA -0.592 53.936 54.840 -0.521 0.000 0.810 289 L CB 1.232 42.900 42.059 -0.652 0.000 1.205 289 L HN 0.554 nan 8.230 nan 0.000 0.422 290 Q N 2.724 122.187 119.800 -0.563 0.000 2.201 290 Q HA 0.248 4.588 4.340 0.000 0.000 0.236 290 Q C -0.763 175.179 176.000 -0.096 0.000 0.857 290 Q CA -0.445 55.214 55.803 -0.241 0.000 1.025 290 Q CB 0.204 28.862 28.738 -0.134 0.000 1.124 290 Q HN 0.421 nan 8.270 nan 0.000 0.473 291 F N 1.525 121.535 119.950 0.100 0.000 2.629 291 F HA -0.028 4.499 4.527 0.000 0.000 0.377 291 F C 0.847 176.822 175.800 0.292 0.000 1.101 291 F CA -0.368 57.723 58.000 0.153 0.000 1.301 291 F CB 0.160 39.242 39.000 0.136 0.000 1.062 291 F HN -0.013 nan 8.300 nan 0.000 0.583 292 D N 2.338 123.025 120.400 0.479 0.000 2.440 292 D HA 0.179 4.819 4.640 0.000 0.000 0.239 292 D C 0.803 177.334 176.300 0.385 0.000 1.084 292 D CA -0.751 53.497 54.000 0.414 0.000 0.843 292 D CB 1.057 42.149 40.800 0.486 0.000 1.097 292 D HN 0.645 nan 8.370 nan 0.000 0.531 293 C N 3.319 122.780 119.300 0.268 0.000 2.411 293 C HA 0.036 4.496 4.460 0.000 0.000 0.279 293 C C 2.446 177.535 174.990 0.164 0.000 1.288 293 C CA 0.900 60.048 59.018 0.217 0.000 1.764 293 C CB -1.332 26.400 27.740 -0.012 0.000 1.974 293 C HN 0.607 nan 8.230 nan 0.000 0.498 294 A N 0.910 123.812 122.820 0.136 0.000 2.019 294 A HA 0.130 4.450 4.320 0.000 0.000 0.219 294 A C 2.147 179.734 177.584 0.005 0.000 1.164 294 A CA 1.673 53.698 52.037 -0.020 0.000 0.644 294 A CB -0.527 18.331 19.000 -0.237 0.000 0.805 294 A HN 0.759 nan 8.150 nan 0.000 0.449 295 L N -1.074 120.205 121.223 0.094 0.000 2.693 295 L HA 0.172 4.512 4.340 0.000 0.000 0.235 295 L C 0.342 177.183 176.870 -0.048 0.000 1.127 295 L CA 0.079 54.890 54.840 -0.049 0.000 0.914 295 L CB 0.508 42.588 42.059 0.036 0.000 1.193 295 L HN 0.133 nan 8.230 nan 0.000 0.502 296 S N -0.762 115.022 115.700 0.141 0.000 2.384 296 S HA 0.278 4.748 4.470 0.000 0.000 0.227 296 S C -0.437 174.352 174.600 0.315 0.000 1.257 296 S CA -0.465 57.867 58.200 0.220 0.000 1.249 296 S CB -0.055 63.370 63.200 0.375 0.000 1.018 296 S HN 0.357 nan 8.310 nan 0.000 0.478 297 Y N 0.230 120.644 120.300 0.191 0.000 4.490 297 Y HA -0.241 4.309 4.550 0.000 0.000 0.233 297 Y C 1.144 177.291 175.900 0.412 0.000 1.101 297 Y CA 0.895 59.189 58.100 0.324 0.000 2.010 297 Y CB -2.064 36.690 38.460 0.490 0.000 1.622 297 Y HN 0.812 nan 8.280 nan 0.000 0.675 298 G N -0.404 108.602 108.800 0.345 0.000 2.741 298 G HA2 -0.142 3.818 3.960 0.000 0.000 0.222 298 G HA3 -0.142 3.818 3.960 0.000 0.000 0.222 298 G C 0.320 175.347 174.900 0.211 0.000 1.364 298 G CA -0.223 45.043 45.100 0.277 0.000 0.866 298 G HN 0.797 nan 8.290 nan 0.000 0.555 299 L N 0.028 121.306 121.223 0.092 0.000 2.141 299 L HA 0.037 4.377 4.340 0.000 0.000 0.209 299 L C 3.009 179.903 176.870 0.040 0.000 1.094 299 L CA 2.954 57.742 54.840 -0.086 0.000 0.763 299 L CB -0.910 40.747 42.059 -0.669 0.000 0.908 299 L HN 0.759 nan 8.230 nan 0.000 0.437 300 C N -0.329 119.079 119.300 0.180 0.000 2.413 300 C HA -0.131 4.329 4.460 0.000 0.000 0.277 300 C C 2.704 177.514 174.990 -0.299 0.000 1.265 300 C CA 1.083 60.078 59.018 -0.039 0.000 1.752 300 C CB -0.817 26.713 27.740 -0.350 0.000 1.998 300 C HN 0.674 nan 8.230 nan 0.000 0.489 301 E N -0.394 119.667 120.200 -0.232 0.000 2.122 301 E HA -0.133 4.217 4.350 0.000 0.000 0.190 301 E C 1.860 178.443 176.600 -0.029 0.000 0.977 301 E CA 0.927 57.229 56.400 -0.164 0.000 0.820 301 E CB -0.585 29.184 29.700 0.115 0.000 0.770 301 E HN 0.668 nan 8.360 nan 0.000 0.462 302 Y N 1.368 121.639 120.300 -0.047 0.000 2.256 302 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 302 Y C 2.015 177.878 175.900 -0.060 0.000 1.155 302 Y CA 2.159 60.239 58.100 -0.034 0.000 1.203 302 Y CB 0.032 38.485 38.460 -0.012 0.000 0.980 302 Y HN 0.160 nan 8.280 nan 0.000 0.530 303 Q N -0.611 119.215 119.800 0.044 0.000 2.119 303 Q HA -0.194 4.146 4.340 0.000 0.000 0.201 303 Q C 2.281 178.218 176.000 -0.106 0.000 0.972 303 Q CA 1.419 57.228 55.803 0.011 0.000 0.847 303 Q CB -0.155 28.621 28.738 0.064 0.000 0.903 303 Q HN 0.491 nan 8.270 nan 0.000 0.433 304 R N -0.337 120.047 120.500 -0.194 0.000 2.090 304 R HA -0.051 4.289 4.340 0.000 0.000 0.228 304 R C 2.269 178.405 176.300 -0.274 0.000 1.110 304 R CA 1.439 57.356 56.100 -0.304 0.000 0.973 304 R CB -0.129 29.855 30.300 -0.527 0.000 0.869 304 R HN 0.182 nan 8.270 nan 0.000 0.440 305 T N 1.587 115.977 114.554 -0.274 0.000 2.746 305 T HA -0.076 4.274 4.350 0.000 0.000 0.267 305 T C 1.833 176.347 174.700 -0.310 0.000 1.039 305 T CA 0.936 62.828 62.100 -0.346 0.000 1.142 305 T CB -0.103 68.426 68.868 -0.564 0.000 0.866 305 T HN 0.129 nan 8.240 nan 0.000 0.444 306 L N 0.724 121.762 121.223 -0.308 0.000 2.079 306 L HA -0.124 4.216 4.340 0.000 0.000 0.210 306 L C 2.795 179.621 176.870 -0.074 0.000 1.081 306 L CA 1.225 55.966 54.840 -0.165 0.000 0.752 306 L CB -0.423 41.582 42.059 -0.090 0.000 0.896 306 L HN 0.208 nan 8.230 nan 0.000 0.433 307 E N -0.009 120.138 120.200 -0.088 0.000 2.110 307 E HA -0.156 4.194 4.350 0.000 0.000 0.193 307 E C 2.096 178.673 176.600 -0.038 0.000 0.988 307 E CA 1.028 57.393 56.400 -0.058 0.000 0.804 307 E CB -0.130 29.514 29.700 -0.094 0.000 0.745 307 E HN 0.201 nan 8.360 nan 0.000 0.458 308 V N 0.752 120.628 119.914 -0.062 0.000 2.343 308 V HA -0.247 3.873 4.120 0.000 0.000 0.247 308 V C 2.407 178.548 176.094 0.078 0.000 1.051 308 V CA 1.465 63.770 62.300 0.008 0.000 1.036 308 V CB -0.472 31.309 31.823 -0.069 0.000 0.654 308 V HN 0.332 nan 8.190 nan 0.000 0.451 309 L N -0.405 120.822 121.223 0.006 0.000 2.042 309 L HA -0.234 4.106 4.340 0.000 0.000 0.210 309 L C 2.595 179.571 176.870 0.176 0.000 1.076 309 L CA 1.943 56.836 54.840 0.088 0.000 0.749 309 L CB -0.884 41.230 42.059 0.091 0.000 0.893 309 L HN 0.362 nan 8.230 nan 0.000 0.432 310 K N -0.335 120.123 120.400 0.097 0.000 2.032 310 K HA -0.145 4.175 4.320 0.000 0.000 0.209 310 K C 1.968 178.598 176.600 0.051 0.000 1.048 310 K CA 1.866 58.197 56.287 0.073 0.000 0.927 310 K CB -0.330 32.191 32.500 0.035 0.000 0.712 310 K HN 0.269 nan 8.250 nan 0.000 0.441 311 T N 0.299 114.869 114.554 0.026 0.000 2.897 311 T HA -0.119 4.231 4.350 0.000 0.000 0.271 311 T C 1.079 175.645 174.700 -0.223 0.000 1.084 311 T CA 1.043 63.092 62.100 -0.086 0.000 1.123 311 T CB -0.144 68.663 68.868 -0.101 0.000 0.865 311 T HN 0.309 nan 8.240 nan 0.000 0.496 312 H N -0.773 118.334 119.070 0.061 0.000 2.672 312 H HA 0.359 4.915 4.556 -0.000 0.000 0.277 312 H C 1.709 177.157 175.328 0.200 0.000 1.074 312 H CA 0.362 56.482 56.048 0.120 0.000 1.173 312 H CB 0.583 30.418 29.762 0.121 0.000 1.558 312 H HN 0.465 nan 8.280 nan 0.000 0.539 313 G N 0.971 109.888 108.800 0.195 0.000 2.136 313 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 313 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 313 G C -0.490 174.452 174.900 0.070 0.000 0.989 313 G CA -0.056 45.099 45.100 0.093 0.000 0.682 313 G HN 0.239 nan 8.290 nan 0.000 0.522 314 W N 0.532 121.836 121.300 0.007 0.000 2.449 314 W HA 0.702 5.362 4.660 0.000 0.000 0.331 314 W C 0.739 177.253 176.519 -0.008 0.000 1.119 314 W CA -0.207 57.132 57.345 -0.010 0.000 1.240 314 W CB 1.584 31.043 29.460 -0.002 0.000 1.251 314 W HN 0.253 nan 8.180 nan 0.000 0.576 315 S N 2.734 118.540 115.700 0.177 0.000 2.562 315 S HA 0.313 4.783 4.470 0.000 0.000 0.275 315 S C -1.595 173.110 174.600 0.175 0.000 1.281 315 S CA -1.386 56.886 58.200 0.121 0.000 1.045 315 S CB 1.112 64.335 63.200 0.039 0.000 0.962 315 S HN 0.225 nan 8.310 nan 0.000 0.503 316 P HA -0.037 nan 4.420 nan 0.000 0.225 316 P C 1.180 178.590 177.300 0.184 0.000 1.148 316 P CA 0.744 63.938 63.100 0.156 0.000 0.779 316 P CB -0.038 31.734 31.700 0.120 0.000 0.780 317 S N -1.344 114.452 115.700 0.160 0.000 2.555 317 S HA -0.001 4.469 4.470 0.000 0.000 0.230 317 S C 1.673 176.422 174.600 0.248 0.000 0.978 317 S CA 0.324 58.636 58.200 0.187 0.000 0.934 317 S CB -0.600 62.678 63.200 0.130 0.000 0.766 317 S HN 0.020 nan 8.310 nan 0.000 0.533 318 R N 0.260 120.889 120.500 0.216 0.000 2.310 318 R HA 0.263 4.603 4.340 0.000 0.000 0.202 318 R C -0.193 176.325 176.300 0.364 0.000 0.933 318 R CA -0.027 56.201 56.100 0.214 0.000 1.054 318 R CB -0.915 29.553 30.300 0.279 0.000 0.985 318 R HN 0.410 nan 8.270 nan 0.000 0.489 319 C N 1.512 121.013 119.300 0.334 0.000 2.307 319 C HA 0.532 4.992 4.460 0.000 0.000 0.340 319 C C 0.634 175.810 174.990 0.310 0.000 1.275 319 C CA -0.620 58.572 59.018 0.290 0.000 1.811 319 C CB 0.105 28.032 27.740 0.311 0.000 2.372 319 C HN 0.266 nan 8.230 nan 0.000 0.531 320 I N 5.058 125.769 120.570 0.235 0.000 2.641 320 I HA 0.228 4.398 4.170 0.000 0.000 0.275 320 I C -2.411 173.796 176.117 0.150 0.000 1.129 320 I CA -1.495 59.928 61.300 0.205 0.000 1.094 320 I CB 1.267 39.380 38.000 0.188 0.000 1.232 320 I HN 0.323 nan 8.210 nan 0.000 0.503 321 P HA -0.078 nan 4.420 nan 0.000 0.265 321 P C -0.426 176.933 177.300 0.098 0.000 1.187 321 P CA 0.425 63.593 63.100 0.113 0.000 0.766 321 P CB 0.306 32.010 31.700 0.007 0.000 0.820 322 H N 1.761 120.875 119.070 0.074 0.000 2.508 322 H HA 0.378 4.934 4.556 -0.000 0.000 0.358 322 H C 1.251 176.631 175.328 0.086 0.000 1.212 322 H CA 0.703 56.814 56.048 0.106 0.000 1.356 322 H CB 0.660 30.519 29.762 0.162 0.000 1.525 322 H HN 0.692 nan 8.280 nan 0.000 0.578 323 G N 0.781 109.146 108.800 -0.726 0.000 2.391 323 G HA2 -0.229 3.731 3.960 0.000 0.000 0.204 323 G HA3 -0.229 3.731 3.960 0.000 0.000 0.204 323 G C 1.058 175.990 174.900 0.053 0.000 1.012 323 G CA 0.412 45.398 45.100 -0.190 0.000 0.651 323 G HN 1.619 nan 8.290 nan 0.000 0.494 324 G N 0.292 108.930 108.800 -0.270 0.000 2.305 324 G HA2 0.075 4.035 3.960 0.000 0.000 0.287 324 G HA3 0.075 4.035 3.960 0.000 0.000 0.287 324 G C 0.113 175.000 174.900 -0.022 0.000 1.036 324 G CA 1.647 46.596 45.100 -0.251 0.000 0.887 324 G HN 2.395 nan 8.290 nan 0.000 0.505 325 H N -4.084 115.026 119.070 0.067 0.000 2.670 325 H HA 0.754 5.310 4.556 0.000 0.000 0.361 325 H C 1.079 176.453 175.328 0.076 0.000 1.169 325 H CA -0.879 55.260 56.048 0.152 0.000 1.198 325 H CB 0.755 30.583 29.762 0.110 0.000 1.700 325 H HN -0.003 nan 8.280 nan 0.000 0.542 326 Q N 0.512 120.505 119.800 0.321 0.000 2.226 326 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 326 Q C 1.866 177.914 176.000 0.081 0.000 0.975 326 Q CA 1.615 57.510 55.803 0.154 0.000 0.866 326 Q CB -0.201 28.593 28.738 0.093 0.000 0.915 326 Q HN 0.763 nan 8.270 nan 0.000 0.440 327 M N -0.181 119.545 119.600 0.211 0.000 2.086 327 M HA -0.159 4.321 4.480 0.000 0.000 0.261 327 M C 1.797 178.122 176.300 0.042 0.000 1.067 327 M CA 1.720 57.077 55.300 0.096 0.000 1.116 327 M CB -0.356 32.285 32.600 0.068 0.000 1.348 327 M HN 0.054 nan 8.290 nan 0.000 0.407 328 S N 0.459 116.186 115.700 0.044 0.000 2.368 328 S HA -0.104 4.366 4.470 0.000 0.000 0.225 328 S C 1.865 176.400 174.600 -0.110 0.000 1.030 328 S CA 1.582 59.690 58.200 -0.154 0.000 0.999 328 S CB -0.660 62.328 63.200 -0.353 0.000 0.844 328 S HN 0.556 nan 8.310 nan 0.000 0.459 329 L N 1.821 123.005 121.223 -0.066 0.000 2.043 329 L HA -0.197 4.143 4.340 0.000 0.000 0.212 329 L C 2.405 179.238 176.870 -0.062 0.000 1.075 329 L CA 1.132 55.947 54.840 -0.043 0.000 0.752 329 L CB -0.665 41.404 42.059 0.016 0.000 0.891 329 L HN 0.358 nan 8.230 nan 0.000 0.432 330 N N 0.169 118.852 118.700 -0.028 0.000 2.142 330 N HA -0.134 4.606 4.740 0.000 0.000 0.186 330 N C 1.928 177.436 175.510 -0.003 0.000 1.023 330 N CA 1.457 54.528 53.050 0.034 0.000 0.852 330 N CB -0.068 38.453 38.487 0.056 0.000 0.998 330 N HN 0.355 nan 8.380 nan 0.000 0.424 331 I N 1.251 121.768 120.570 -0.089 0.000 2.252 331 I HA -0.196 3.974 4.170 0.000 0.000 0.245 331 I C 2.484 178.558 176.117 -0.072 0.000 1.102 331 I CA 0.686 61.906 61.300 -0.134 0.000 1.385 331 I CB -0.317 37.523 38.000 -0.267 0.000 1.064 331 I HN 0.040 nan 8.210 nan 0.000 0.414 332 A N 1.003 123.788 122.820 -0.058 0.000 1.858 332 A HA -0.171 4.149 4.320 0.000 0.000 0.216 332 A C 2.568 180.145 177.584 -0.011 0.000 1.190 332 A CA 1.977 54.010 52.037 -0.007 0.000 0.617 332 A CB -0.906 18.094 19.000 0.000 0.000 0.827 332 A HN 0.418 nan 8.150 nan 0.000 0.443 333 A N -0.805 121.978 122.820 -0.061 0.000 1.933 333 A HA 0.144 4.464 4.320 0.000 0.000 0.218 333 A C 2.342 179.933 177.584 0.011 0.000 1.175 333 A CA 1.967 53.942 52.037 -0.104 0.000 0.628 333 A CB -1.168 17.601 19.000 -0.384 0.000 0.814 333 A HN 0.712 nan 8.150 nan 0.000 0.444 334 G N -0.851 107.988 108.800 0.065 0.000 2.426 334 G HA2 0.102 4.062 3.960 0.000 0.000 0.214 334 G HA3 0.102 4.062 3.960 0.000 0.000 0.214 334 G C 1.281 176.177 174.900 -0.007 0.000 1.156 334 G CA 0.720 45.873 45.100 0.089 0.000 0.802 334 G HN 0.406 nan 8.290 nan 0.000 0.534 335 L N 0.307 121.498 121.223 -0.054 0.000 2.640 335 L HA 0.332 4.672 4.340 0.000 0.000 0.230 335 L C 1.522 178.390 176.870 -0.003 0.000 1.123 335 L CA 0.256 55.038 54.840 -0.095 0.000 0.900 335 L CB 0.241 42.201 42.059 -0.166 0.000 1.146 335 L HN 0.307 nan 8.230 nan 0.000 0.484 336 G N 1.425 110.243 108.800 0.030 0.000 2.256 336 G HA2 -0.238 3.722 3.960 0.000 0.000 0.272 336 G HA3 -0.238 3.722 3.960 0.000 0.000 0.272 336 G C 0.065 175.027 174.900 0.104 0.000 1.076 336 G CA -0.162 44.977 45.100 0.065 0.000 0.882 336 G HN 0.201 nan 8.290 nan 0.000 0.497 337 L N -0.782 120.511 121.223 0.117 0.000 2.475 337 L HA 0.506 4.846 4.340 0.000 0.000 0.253 337 L C 2.105 179.098 176.870 0.206 0.000 1.198 337 L CA 0.046 54.991 54.840 0.175 0.000 0.814 337 L CB 0.282 42.444 42.059 0.171 0.000 1.134 337 L HN 0.219 nan 8.230 nan 0.000 0.478 338 G N -0.725 108.245 108.800 0.284 0.000 2.484 338 G HA2 0.339 4.299 3.960 0.000 0.000 0.218 338 G HA3 0.339 4.299 3.960 0.000 0.000 0.218 338 G C 0.548 175.656 174.900 0.346 0.000 1.130 338 G CA 0.753 46.071 45.100 0.363 0.000 0.784 338 G HN 0.950 nan 8.290 nan 0.000 0.543 339 G N -1.168 107.807 108.800 0.291 0.000 2.351 339 G HA2 0.272 4.232 3.960 0.000 0.000 0.279 339 G HA3 0.272 4.232 3.960 0.000 0.000 0.279 339 G C -1.803 173.186 174.900 0.150 0.000 1.297 339 G CA -0.281 44.988 45.100 0.280 0.000 0.886 339 G HN 0.431 nan 8.290 nan 0.000 0.493 340 N N -0.622 118.105 118.700 0.046 0.000 2.396 340 N HA 0.417 5.157 4.740 0.000 0.000 0.275 340 N C -0.994 174.387 175.510 -0.216 0.000 1.218 340 N CA -0.534 52.483 53.050 -0.055 0.000 0.812 340 N CB 2.635 41.063 38.487 -0.099 0.000 1.592 340 N HN 0.640 nan 8.380 nan 0.000 0.480 341 E N 0.573 120.569 120.200 -0.340 0.000 2.349 341 E HA 0.307 4.657 4.350 0.000 0.000 0.262 341 E C -1.332 174.789 176.600 -0.798 0.000 1.088 341 E CA -0.256 55.625 56.400 -0.864 0.000 0.899 341 E CB 1.166 30.460 29.700 -0.676 0.000 1.044 341 E HN 0.353 nan 8.360 nan 0.000 0.420 342 S N 2.060 117.141 115.700 -1.031 0.000 2.546 342 S HA 0.399 4.869 4.470 0.000 0.000 0.272 342 S C -1.952 172.137 174.600 -0.852 0.000 1.140 342 S CA -0.625 57.147 58.200 -0.713 0.000 0.920 342 S CB 0.487 63.512 63.200 -0.292 0.000 1.083 342 S HN 0.451 nan 8.310 nan 0.000 0.476 343 Y N 4.187 124.320 120.300 -0.278 0.000 2.587 343 Y HA 0.376 4.926 4.550 -0.000 0.000 0.328 343 Y C -1.929 173.838 175.900 -0.221 0.000 0.980 343 Y CA -1.913 56.041 58.100 -0.244 0.000 1.272 343 Y CB 1.081 39.494 38.460 -0.078 0.000 1.094 343 Y HN 0.505 nan 8.280 nan 0.000 0.503 344 P HA -0.147 nan 4.420 nan 0.000 0.216 344 P C 0.588 177.911 177.300 0.039 0.000 1.150 344 P CA 1.754 64.862 63.100 0.013 0.000 0.837 344 P CB 0.565 32.334 31.700 0.116 0.000 0.786 345 D N -1.512 118.903 120.400 0.025 0.000 2.490 345 D HA 0.083 4.723 4.640 0.000 0.000 0.244 345 D C 1.044 177.225 176.300 -0.199 0.000 0.979 345 D CA 0.221 54.182 54.000 -0.065 0.000 0.924 345 D CB -0.453 40.308 40.800 -0.064 0.000 1.075 345 D HN 0.124 nan 8.370 nan 0.000 0.488 346 L N 0.945 121.956 121.223 -0.353 0.000 2.482 346 L HA 0.072 4.412 4.340 0.000 0.000 0.273 346 L C 0.672 177.151 176.870 -0.653 0.000 1.228 346 L CA -0.290 54.050 54.840 -0.833 0.000 0.827 346 L CB -0.193 40.889 42.059 -1.629 0.000 1.099 346 L HN 0.108 nan 8.230 nan 0.000 0.494 347 F N -1.765 118.091 119.950 -0.157 0.000 3.100 347 F HA -0.290 4.237 4.527 0.000 0.000 0.283 347 F C 0.987 176.768 175.800 -0.031 0.000 0.841 347 F CA 0.074 58.022 58.000 -0.086 0.000 1.026 347 F CB -1.627 37.295 39.000 -0.130 0.000 1.209 347 F HN 0.558 nan 8.300 nan 0.000 0.487 348 Q N 2.069 121.869 119.800 -0.001 0.000 2.454 348 Q HA 0.090 4.430 4.340 0.000 0.000 0.247 348 Q C -0.924 174.975 176.000 -0.169 0.000 1.028 348 Q CA -0.952 54.798 55.803 -0.088 0.000 0.910 348 Q CB 0.239 28.914 28.738 -0.104 0.000 1.276 348 Q HN 0.065 nan 8.270 nan 0.000 0.489 349 P HA 0.004 nan 4.420 nan 0.000 0.253 349 P C -0.649 176.271 177.300 -0.633 0.000 1.260 349 P CA 0.333 63.141 63.100 -0.487 0.000 0.800 349 P CB 0.075 31.476 31.700 -0.498 0.000 1.162 350 Y N 1.303 121.408 120.300 -0.325 0.000 2.594 350 Y HA 0.524 5.074 4.550 -0.000 0.000 0.344 350 Y C 1.601 177.377 175.900 -0.206 0.000 1.185 350 Y CA 0.516 58.190 58.100 -0.710 0.000 1.565 350 Y CB -0.122 37.720 38.460 -1.030 0.000 1.415 350 Y HN 0.123 nan 8.280 nan 0.000 0.488 351 G N -0.437 108.436 108.800 0.123 0.000 2.340 351 G HA2 0.443 4.403 3.960 0.000 0.000 0.282 351 G HA3 0.443 4.403 3.960 0.000 0.000 0.282 351 G C -0.279 174.624 174.900 0.004 0.000 1.312 351 G CA -0.006 45.247 45.100 0.255 0.000 0.942 351 G HN 1.130 nan 8.290 nan 0.000 0.495 352 G N -1.784 106.853 108.800 -0.271 0.000 2.568 352 G HA2 0.408 4.368 3.960 0.000 0.000 0.222 352 G HA3 0.408 4.368 3.960 0.000 0.000 0.222 352 G C -0.390 174.036 174.900 -0.790 0.000 1.321 352 G CA 0.399 45.098 45.100 -0.669 0.000 0.893 352 G HN 1.794 nan 8.290 nan 0.000 0.569 353 F N 0.415 120.416 119.950 0.084 0.000 2.675 353 F HA 0.718 5.245 4.527 -0.000 0.000 0.324 353 F C -1.937 173.906 175.800 0.071 0.000 1.106 353 F CA -1.735 56.305 58.000 0.066 0.000 0.970 353 F CB 1.410 40.421 39.000 0.018 0.000 1.385 353 F HN 0.446 nan 8.300 nan 0.000 0.489 354 P HA 0.047 nan 4.420 nan 0.000 0.271 354 P C -0.858 176.525 177.300 0.138 0.000 1.218 354 P CA -0.165 63.034 63.100 0.166 0.000 0.780 354 P CB 0.526 32.302 31.700 0.127 0.000 0.901 355 D N 1.117 121.577 120.400 0.101 0.000 2.531 355 D HA 0.202 4.842 4.640 0.000 0.000 0.239 355 D C 1.642 177.978 176.300 0.060 0.000 1.144 355 D CA 1.956 56.001 54.000 0.076 0.000 0.869 355 D CB -0.087 40.746 40.800 0.056 0.000 1.160 355 D HN 0.708 nan 8.370 nan 0.000 0.484 356 G N 1.032 109.863 108.800 0.051 0.000 2.475 356 G HA2 -0.258 3.702 3.960 0.000 0.000 0.209 356 G HA3 -0.258 3.702 3.960 0.000 0.000 0.209 356 G C 0.394 175.299 174.900 0.009 0.000 1.127 356 G CA -0.056 45.060 45.100 0.027 0.000 0.681 356 G HN 0.892 nan 8.290 nan 0.000 0.517 357 V N 1.933 121.854 119.914 0.013 0.000 2.655 357 V HA 0.735 4.855 4.120 0.000 0.000 0.300 357 V C 0.348 176.384 176.094 -0.097 0.000 1.044 357 V CA 0.111 62.379 62.300 -0.053 0.000 1.095 357 V CB 0.787 32.567 31.823 -0.071 0.000 0.952 357 V HN 0.600 nan 8.190 nan 0.000 0.485 358 R N 3.557 123.961 120.500 -0.160 0.000 2.854 358 R HA 0.705 5.045 4.340 0.000 0.000 0.271 358 R C -1.314 174.800 176.300 -0.309 0.000 0.994 358 R CA -1.016 54.969 56.100 -0.190 0.000 0.945 358 R CB 2.380 32.615 30.300 -0.109 0.000 1.194 358 R HN 0.646 nan 8.270 nan 0.000 0.476 359 V N 1.732 121.419 119.914 -0.379 0.000 2.530 359 V HA 0.173 4.293 4.120 0.000 0.000 0.282 359 V C 0.032 175.938 176.094 -0.313 0.000 1.048 359 V CA 0.121 62.135 62.300 -0.478 0.000 0.997 359 V CB 0.974 32.295 31.823 -0.837 0.000 0.987 359 V HN 0.684 nan 8.190 nan 0.000 0.477 360 E N 3.698 123.765 120.200 -0.222 0.000 2.283 360 E HA 0.343 4.693 4.350 0.000 0.000 0.258 360 E C -0.428 176.140 176.600 -0.053 0.000 0.893 360 E CA -0.608 55.717 56.400 -0.126 0.000 0.798 360 E CB 1.048 30.690 29.700 -0.096 0.000 1.242 360 E HN 0.831 nan 8.360 nan 0.000 0.414 361 N N 1.911 120.588 118.700 -0.038 0.000 2.738 361 N HA -0.237 4.503 4.740 0.000 0.000 0.249 361 N C 0.563 176.180 175.510 0.178 0.000 1.047 361 N CA 0.469 53.550 53.050 0.051 0.000 0.707 361 N CB -0.803 37.713 38.487 0.048 0.000 0.937 361 N HN 0.941 nan 8.380 nan 0.000 0.545 362 G N -1.226 107.567 108.800 -0.012 0.000 2.179 362 G HA2 -0.343 3.617 3.960 0.000 0.000 0.257 362 G HA3 -0.343 3.617 3.960 0.000 0.000 0.257 362 G C -0.240 174.498 174.900 -0.271 0.000 1.010 362 G CA 1.013 46.044 45.100 -0.114 0.000 0.736 362 G HN 0.763 nan 8.290 nan 0.000 0.513 363 H N -1.182 117.781 119.070 -0.179 0.000 2.928 363 H HA 0.733 5.289 4.556 0.000 0.000 0.371 363 H C 0.200 175.359 175.328 -0.281 0.000 1.186 363 H CA -0.257 55.693 56.048 -0.163 0.000 1.134 363 H CB 1.666 31.394 29.762 -0.056 0.000 1.824 363 H HN 0.614 nan 8.280 nan 0.000 0.554 364 I N -2.109 118.357 120.570 -0.173 0.000 3.042 364 I HA 0.723 4.893 4.170 0.000 0.000 0.310 364 I C -0.820 175.192 176.117 -0.176 0.000 1.117 364 I CA -0.549 60.571 61.300 -0.299 0.000 1.003 364 I CB 2.418 40.056 38.000 -0.604 0.000 1.228 364 I HN 0.444 nan 8.210 nan 0.000 0.443 365 T N 4.787 119.239 114.554 -0.169 0.000 2.815 365 T HA 0.472 4.822 4.350 0.000 0.000 0.289 365 T C -0.133 174.488 174.700 -0.132 0.000 1.000 365 T CA -0.462 61.561 62.100 -0.128 0.000 0.958 365 T CB 0.924 69.740 68.868 -0.087 0.000 0.944 365 T HN 0.462 nan 8.240 nan 0.000 0.442 366 M N 5.926 125.410 119.600 -0.193 0.000 2.356 366 M HA 0.175 4.655 4.480 0.000 0.000 0.348 366 M C -1.972 174.315 176.300 -0.022 0.000 1.595 366 M CA -2.282 52.902 55.300 -0.193 0.000 1.095 366 M CB -0.440 31.799 32.600 -0.602 0.000 1.963 366 M HN 0.315 nan 8.290 nan 0.000 0.459 367 P HA 0.117 nan 4.420 nan 0.000 0.277 367 P C -0.647 176.778 177.300 0.208 0.000 1.240 367 P CA -0.270 62.892 63.100 0.104 0.000 0.798 367 P CB 0.963 32.705 31.700 0.069 0.000 0.979 368 D N 2.133 122.633 120.400 0.168 0.000 2.688 368 D HA 0.184 4.824 4.640 0.000 0.000 0.228 368 D C 0.165 176.502 176.300 0.061 0.000 1.116 368 D CA 0.270 54.352 54.000 0.137 0.000 1.023 368 D CB -0.151 40.696 40.800 0.079 0.000 1.100 368 D HN 0.230 nan 8.370 nan 0.000 0.487 369 L N 2.327 123.599 121.223 0.081 0.000 2.357 369 L HA 0.345 4.685 4.340 0.000 0.000 0.273 369 L C -1.898 174.973 176.870 0.001 0.000 1.080 369 L CA -1.887 52.975 54.840 0.037 0.000 0.803 369 L CB 1.210 43.298 42.059 0.048 0.000 1.174 369 L HN -0.052 nan 8.230 nan 0.000 0.443 370 P HA 0.132 nan 4.420 nan 0.000 0.271 370 P C 0.351 177.648 177.300 -0.005 0.000 1.216 370 P CA 0.525 63.613 63.100 -0.019 0.000 0.776 370 P CB 1.139 32.835 31.700 -0.006 0.000 0.881 371 G N 2.790 111.583 108.800 -0.010 0.000 2.539 371 G HA2 -0.311 3.650 3.960 0.000 0.000 0.256 371 G HA3 -0.311 3.650 3.960 0.000 0.000 0.256 371 G C 0.888 175.773 174.900 -0.024 0.000 1.233 371 G CA 0.098 45.205 45.100 0.011 0.000 0.936 371 G HN 0.432 nan 8.290 nan 0.000 0.571 372 I N 1.765 122.279 120.570 -0.093 0.000 2.493 372 I HA 0.188 4.358 4.170 0.000 0.000 0.254 372 I C 2.356 178.321 176.117 -0.253 0.000 1.160 372 I CA 1.737 62.879 61.300 -0.262 0.000 1.445 372 I CB -0.411 37.181 38.000 -0.681 0.000 1.086 372 I HN 1.945 nan 8.210 nan 0.000 0.433 373 G N -0.092 108.611 108.800 -0.162 0.000 2.138 373 G HA2 -0.265 3.695 3.960 0.000 0.000 0.193 373 G HA3 -0.265 3.695 3.960 0.000 0.000 0.193 373 G C 0.636 175.556 174.900 0.033 0.000 0.998 373 G CA -0.217 44.859 45.100 -0.040 0.000 0.668 373 G HN 0.332 nan 8.290 nan 0.000 0.516 374 F N 0.690 120.725 119.950 0.142 0.000 2.202 374 F HA -0.036 4.491 4.527 -0.000 0.000 0.301 374 F C 2.521 178.356 175.800 0.059 0.000 1.082 374 F CA 1.411 59.505 58.000 0.156 0.000 1.313 374 F CB 0.027 39.178 39.000 0.251 0.000 1.024 374 F HN 0.243 nan 8.300 nan 0.000 0.495 375 E N 0.209 120.460 120.200 0.084 0.000 2.209 375 E HA -0.154 4.196 4.350 0.000 0.000 0.196 375 E C 2.359 178.897 176.600 -0.104 0.000 0.993 375 E CA 1.009 57.224 56.400 -0.309 0.000 0.819 375 E CB -0.758 28.691 29.700 -0.420 0.000 0.745 375 E HN 0.375 nan 8.360 nan 0.000 0.477 376 G N 0.263 109.074 108.800 0.017 0.000 2.509 376 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 376 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 376 G C 0.635 175.584 174.900 0.081 0.000 1.124 376 G CA 0.034 45.162 45.100 0.046 0.000 0.776 376 G HN 0.102 nan 8.290 nan 0.000 0.547 377 K N 1.283 121.756 120.400 0.122 0.000 2.357 377 K HA 0.288 4.608 4.320 0.000 0.000 0.251 377 K C 1.744 178.409 176.600 0.109 0.000 1.069 377 K CA 0.147 56.504 56.287 0.115 0.000 0.994 377 K CB 0.655 33.240 32.500 0.141 0.000 1.411 377 K HN 0.149 nan 8.250 nan 0.000 0.450 378 S N 2.698 118.452 115.700 0.089 0.000 2.368 378 S HA -0.265 4.205 4.470 0.000 0.000 0.226 378 S C 1.404 176.032 174.600 0.046 0.000 1.044 378 S CA 1.911 60.171 58.200 0.099 0.000 1.062 378 S CB -0.361 62.878 63.200 0.066 0.000 0.931 378 S HN 0.812 nan 8.310 nan 0.000 0.440 379 D N 1.266 121.661 120.400 -0.009 0.000 2.218 379 D HA -0.082 4.558 4.640 0.000 0.000 0.204 379 D C 2.023 178.234 176.300 -0.148 0.000 0.976 379 D CA 0.821 54.776 54.000 -0.075 0.000 0.853 379 D CB -0.408 40.339 40.800 -0.089 0.000 0.939 379 D HN 0.507 nan 8.370 nan 0.000 0.481 380 L N -0.918 120.227 121.223 -0.130 0.000 2.145 380 L HA -0.084 4.256 4.340 0.000 0.000 0.201 380 L C 2.507 179.283 176.870 -0.155 0.000 1.075 380 L CA 0.495 55.196 54.840 -0.232 0.000 0.773 380 L CB -0.305 41.652 42.059 -0.170 0.000 0.936 380 L HN -0.118 nan 8.230 nan 0.000 0.451 381 Y N 1.357 121.569 120.300 -0.147 0.000 2.256 381 Y HA -0.319 4.231 4.550 -0.000 0.000 0.288 381 Y C 2.595 178.395 175.900 -0.165 0.000 1.155 381 Y CA 1.914 59.921 58.100 -0.156 0.000 1.203 381 Y CB -0.255 38.179 38.460 -0.042 0.000 0.980 381 Y HN 0.133 nan 8.280 nan 0.000 0.530 382 K N -0.007 120.269 120.400 -0.206 0.000 2.032 382 K HA -0.265 4.055 4.320 0.000 0.000 0.209 382 K C 1.985 178.417 176.600 -0.281 0.000 1.048 382 K CA 1.969 58.109 56.287 -0.245 0.000 0.927 382 K CB -0.157 32.267 32.500 -0.126 0.000 0.712 382 K HN 0.206 nan 8.250 nan 0.000 0.441 383 E N 0.501 120.553 120.200 -0.246 0.000 2.077 383 E HA -0.129 4.221 4.350 0.000 0.000 0.193 383 E C 1.963 178.421 176.600 -0.237 0.000 0.989 383 E CA 1.623 57.909 56.400 -0.191 0.000 0.800 383 E CB -0.033 29.573 29.700 -0.156 0.000 0.746 383 E HN 0.343 nan 8.360 nan 0.000 0.452 384 M N 0.323 119.684 119.600 -0.399 0.000 2.099 384 M HA -0.156 4.324 4.480 0.000 0.000 0.262 384 M C 2.094 178.073 176.300 -0.534 0.000 1.067 384 M CA 1.807 56.746 55.300 -0.602 0.000 1.124 384 M CB -0.420 31.487 32.600 -1.154 0.000 1.353 384 M HN 0.017 nan 8.290 nan 0.000 0.410 385 K N 0.526 120.522 120.400 -0.673 0.000 2.365 385 K HA 0.084 4.404 4.320 0.000 0.000 0.199 385 K C 1.770 178.262 176.600 -0.180 0.000 1.045 385 K CA 1.206 57.256 56.287 -0.395 0.000 0.962 385 K CB -0.272 31.852 32.500 -0.627 0.000 0.759 385 K HN 0.216 nan 8.250 nan 0.000 0.469 386 A N 1.503 124.207 122.820 -0.192 0.000 1.970 386 A HA -0.017 4.303 4.320 0.000 0.000 0.216 386 A C 2.064 179.625 177.584 -0.039 0.000 1.170 386 A CA 0.719 52.697 52.037 -0.099 0.000 0.645 386 A CB -0.322 18.618 19.000 -0.099 0.000 0.816 386 A HN 0.330 nan 8.150 nan 0.000 0.447 387 L N -1.283 119.926 121.223 -0.022 0.000 2.068 387 L HA 0.395 4.735 4.340 0.000 0.000 0.204 387 L C 0.775 177.694 176.870 0.080 0.000 1.076 387 L CA 1.759 56.623 54.840 0.040 0.000 0.753 387 L CB -0.256 41.848 42.059 0.077 0.000 0.910 387 L HN 0.419 nan 8.230 nan 0.000 0.439 388 A N -1.184 121.718 122.820 0.137 0.000 2.577 388 A HA 0.652 4.972 4.320 0.000 0.000 0.297 388 A C -0.885 176.812 177.584 0.190 0.000 1.060 388 A CA -0.507 51.616 52.037 0.144 0.000 0.697 388 A CB 1.028 20.114 19.000 0.144 0.000 1.281 388 A HN 0.228 nan 8.150 nan 0.000 0.402 389 E N 0.000 120.276 120.200 0.127 0.000 2.725 389 E HA 0.000 4.350 4.350 0.000 0.000 0.291 389 E CA 0.000 56.485 56.400 0.142 0.000 0.976 389 E CB 0.000 29.758 29.700 0.097 0.000 0.812 389 E HN 0.000 nan 8.360 nan 0.000 0.440