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 1uzh_1_R DATA FIRST_RESID 7 DATA SEQUENCE TKAGAGFKAG VKDYRLTYYT PDYVVRDTDI LAAFRMTPQP GVPPEECGAA DATA SEQUENCE VAAESSTGTW TTVWTDGLTS LDRYKGRCYD IEPVPGEDNQ YIAYVAYXID DATA SEQUENCE LFEEGSVTNM FTSIVGNVFG FKALRALRLE DLRIPPAYVK TFVGXPHGIQ DATA SEQUENCE VERDKLNKYG RGLLGCTIKP KLGLSAKNYG RAVYECLRGG LDFTXDDENV DATA SEQUENCE NSQPFMRWRD RFLFVAEAIY KAQAETGEVK GHYLNATAGT CEEMMKRAVX DATA SEQUENCE AKELGVPIIM HDYLTGGFTA NTSLAIYCRD NGLLLHIHRA MHAVIDRQRN DATA SEQUENCE HGIHFRVLAK ALRMSGGDHL HSGTVVGKLE GEREVTLGFV DLMRDDYVEK DATA SEQUENCE DRSRGIYFTQ DWXSMPGVMP VASGGIHVWH MPALVEIFGD DACLQFGGGT DATA SEQUENCE LGHPWGNAPG AAANRVALEA CTQARNEGRD LAREGGDVIR SAcKWSPELA DATA SEQUENCE AAcEVWKEIK FEFDTIDKL 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.700 174.700 -0.000 0.000 1.109 7 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 7 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 8 K N 1.633 122.033 120.400 -0.000 0.000 2.180 8 K HA 0.782 5.102 4.320 0.000 0.000 0.251 8 K C 0.720 177.320 176.600 0.001 0.000 1.014 8 K CA -0.026 56.261 56.287 -0.000 0.000 0.913 8 K CB 0.522 33.021 32.500 -0.001 0.000 1.008 8 K HN 0.542 nan 8.250 nan 0.000 0.490 9 A N 1.206 124.027 122.820 0.002 0.000 2.401 9 A HA 0.472 4.792 4.320 0.000 0.000 0.259 9 A C 0.631 178.219 177.584 0.006 0.000 1.103 9 A CA 0.057 52.096 52.037 0.005 0.000 0.789 9 A CB -0.016 18.987 19.000 0.005 0.000 1.035 9 A HN 0.702 nan 8.150 nan 0.000 0.491 10 G N 0.324 109.129 108.800 0.010 0.000 2.508 10 G HA2 0.529 4.489 3.960 0.000 0.000 0.278 10 G HA3 0.529 4.489 3.960 0.000 0.000 0.278 10 G C 0.521 175.430 174.900 0.016 0.000 1.389 10 G CA -0.062 45.045 45.100 0.011 0.000 1.050 10 G HN 1.594 nan 8.290 nan 0.000 0.522 11 A N -0.648 122.182 122.820 0.018 0.000 2.515 11 A HA 0.545 4.865 4.320 0.000 0.000 0.263 11 A C 0.853 178.466 177.584 0.048 0.000 1.096 11 A CA 0.611 52.663 52.037 0.026 0.000 0.769 11 A CB -0.506 18.507 19.000 0.021 0.000 1.040 11 A HN 1.250 nan 8.150 nan 0.000 0.505 12 G N 0.639 109.472 108.800 0.055 0.000 2.887 12 G HA2 0.536 4.496 3.960 0.000 0.000 0.277 12 G HA3 0.536 4.496 3.960 0.000 0.000 0.277 12 G C -0.687 174.308 174.900 0.158 0.000 1.346 12 G CA -0.708 44.449 45.100 0.095 0.000 1.058 12 G HN 0.726 nan 8.290 nan 0.000 0.535 13 F N 1.027 120.998 119.950 0.036 0.000 2.445 13 F HA 0.542 5.069 4.527 0.000 0.000 0.359 13 F C 0.302 176.118 175.800 0.027 0.000 1.101 13 F CA -1.078 56.954 58.000 0.054 0.000 1.177 13 F CB 0.961 40.021 39.000 0.100 0.000 1.110 13 F HN 0.193 nan 8.300 nan 0.000 0.522 14 K N 6.296 126.460 120.400 -0.393 0.000 2.483 14 K HA 0.656 4.976 4.320 0.000 0.000 0.256 14 K C -0.768 175.430 176.600 -0.669 0.000 0.961 14 K CA -0.714 55.255 56.287 -0.530 0.000 0.873 14 K CB 1.114 33.484 32.500 -0.215 0.000 1.107 14 K HN 0.817 nan 8.250 nan 0.000 0.432 15 A N 2.729 125.009 122.820 -0.900 0.000 2.483 15 A HA 0.571 4.891 4.320 0.000 0.000 0.238 15 A C 0.516 177.972 177.584 -0.214 0.000 1.070 15 A CA 0.956 52.711 52.037 -0.469 0.000 0.770 15 A CB -0.023 18.790 19.000 -0.312 0.000 1.008 15 A HN 1.038 nan 8.150 nan 0.000 0.497 16 G N -0.783 107.937 108.800 -0.132 0.000 2.371 16 G HA2 0.302 4.262 3.960 0.000 0.000 0.663 16 G HA3 0.302 4.262 3.960 0.000 0.000 0.663 16 G C -0.867 173.958 174.900 -0.124 0.000 1.311 16 G CA -0.461 44.574 45.100 -0.109 0.000 0.985 16 G HN 1.464 nan 8.290 nan 0.000 0.566 17 V N 1.562 121.427 119.914 -0.081 0.000 2.498 17 V HA 0.637 4.757 4.120 0.000 0.000 0.279 17 V C 0.719 176.774 176.094 -0.064 0.000 1.048 17 V CA 0.661 62.916 62.300 -0.074 0.000 0.967 17 V CB 1.063 32.909 31.823 0.038 0.000 0.988 17 V HN 1.060 nan 8.190 nan 0.000 0.473 18 K N 1.944 122.287 120.400 -0.095 0.000 2.439 18 K HA 0.631 4.951 4.320 0.000 0.000 0.260 18 K C -1.427 175.107 176.600 -0.110 0.000 1.032 18 K CA -1.105 55.140 56.287 -0.071 0.000 0.882 18 K CB 1.581 34.051 32.500 -0.050 0.000 1.420 18 K HN 0.322 nan 8.250 nan 0.000 0.455 19 D N 0.760 121.128 120.400 -0.054 0.000 2.414 19 D HA 0.050 4.690 4.640 0.000 0.000 0.242 19 D C 0.558 176.864 176.300 0.010 0.000 1.129 19 D CA 0.102 54.084 54.000 -0.030 0.000 0.885 19 D CB 0.246 41.063 40.800 0.027 0.000 1.198 19 D HN 0.444 nan 8.370 nan 0.000 0.437 20 Y N 1.231 121.583 120.300 0.088 0.000 2.274 20 Y HA -0.201 4.349 4.550 -0.000 0.000 0.290 20 Y C 2.387 178.411 175.900 0.207 0.000 1.145 20 Y CA 1.177 59.370 58.100 0.156 0.000 1.203 20 Y CB -0.258 38.220 38.460 0.031 0.000 0.984 20 Y HN 0.456 nan 8.280 nan 0.000 0.533 21 R N 0.401 121.062 120.500 0.268 0.000 2.193 21 R HA -0.135 4.205 4.340 0.000 0.000 0.229 21 R C 1.627 178.042 176.300 0.192 0.000 1.110 21 R CA 1.554 57.787 56.100 0.222 0.000 0.988 21 R CB -1.030 29.337 30.300 0.111 0.000 0.871 21 R HN 0.359 nan 8.270 nan 0.000 0.458 22 L N 0.681 121.984 121.223 0.133 0.000 2.275 22 L HA -0.053 4.287 4.340 0.000 0.000 0.215 22 L C 1.415 178.294 176.870 0.016 0.000 1.119 22 L CA 1.349 56.230 54.840 0.067 0.000 0.790 22 L CB -0.103 41.979 42.059 0.038 0.000 0.919 22 L HN 0.320 nan 8.230 nan 0.000 0.443 23 T N -3.194 111.359 114.554 -0.000 0.000 2.987 23 T HA 0.060 4.410 4.350 0.000 0.000 0.248 23 T C 0.930 175.405 174.700 -0.374 0.000 0.997 23 T CA 0.207 62.156 62.100 -0.252 0.000 1.013 23 T CB 0.201 68.800 68.868 -0.448 0.000 1.077 23 T HN 0.115 nan 8.240 nan 0.000 0.483 24 Y N -0.317 120.024 120.300 0.068 0.000 2.481 24 Y HA 0.424 4.974 4.550 -0.000 0.000 0.247 24 Y C -0.025 175.926 175.900 0.086 0.000 1.151 24 Y CA -1.175 56.949 58.100 0.040 0.000 1.238 24 Y CB 0.482 38.962 38.460 0.032 0.000 1.179 24 Y HN 0.168 nan 8.280 nan 0.000 0.524 25 Y N 2.240 122.590 120.300 0.084 0.000 2.434 25 Y HA 0.420 4.970 4.550 -0.000 0.000 0.341 25 Y C -0.004 175.916 175.900 0.033 0.000 0.965 25 Y CA -1.495 56.634 58.100 0.048 0.000 1.205 25 Y CB 0.712 39.194 38.460 0.036 0.000 1.121 25 Y HN 0.034 nan 8.280 nan 0.000 0.507 26 T N 5.635 120.012 114.554 -0.295 0.000 3.327 26 T HA 0.279 4.629 4.350 0.000 0.000 0.373 26 T C -2.310 172.233 174.700 -0.261 0.000 1.589 26 T CA -1.873 60.072 62.100 -0.259 0.000 1.497 26 T CB 1.046 69.845 68.868 -0.116 0.000 1.032 26 T HN 0.478 nan 8.240 nan 0.000 0.640 27 P HA 0.043 nan 4.420 nan 0.000 0.234 27 P C 0.187 177.449 177.300 -0.063 0.000 1.167 27 P CA 0.698 63.615 63.100 -0.305 0.000 0.763 27 P CB 0.256 31.720 31.700 -0.393 0.000 0.835 28 D N -1.981 118.394 120.400 -0.042 0.000 2.369 28 D HA 0.003 4.643 4.640 0.000 0.000 0.211 28 D C 0.390 176.713 176.300 0.039 0.000 1.077 28 D CA -0.350 53.651 54.000 0.001 0.000 0.842 28 D CB -0.407 40.383 40.800 -0.015 0.000 0.947 28 D HN 0.182 nan 8.370 nan 0.000 0.509 29 Y N 2.132 122.399 120.300 -0.056 0.000 2.632 29 Y HA 0.077 4.627 4.550 0.000 0.000 0.329 29 Y C -0.104 175.733 175.900 -0.105 0.000 1.174 29 Y CA -0.194 57.862 58.100 -0.074 0.000 1.469 29 Y CB 0.535 38.955 38.460 -0.066 0.000 1.242 29 Y HN -0.331 nan 8.280 nan 0.000 0.540 30 V N 8.670 128.161 119.914 -0.705 0.000 2.385 30 V HA 0.191 4.311 4.120 0.000 0.000 0.269 30 V C -0.114 175.331 176.094 -1.082 0.000 1.043 30 V CA -0.721 61.188 62.300 -0.651 0.000 0.906 30 V CB 0.630 32.225 31.823 -0.380 0.000 0.995 30 V HN 0.731 nan 8.190 nan 0.000 0.467 31 V N 4.375 123.807 119.914 -0.802 0.000 2.843 31 V HA 0.419 4.539 4.120 0.000 0.000 0.305 31 V C 0.403 176.262 176.094 -0.393 0.000 1.065 31 V CA -0.493 61.415 62.300 -0.654 0.000 1.116 31 V CB 0.299 31.812 31.823 -0.516 0.000 0.968 31 V HN 0.849 nan 8.190 nan 0.000 0.487 32 R N 2.765 123.126 120.500 -0.231 0.000 2.500 32 R HA 0.342 4.682 4.340 0.000 0.000 0.277 32 R C 0.454 176.703 176.300 -0.086 0.000 1.026 32 R CA -0.537 55.487 56.100 -0.127 0.000 1.058 32 R CB 0.684 30.957 30.300 -0.044 0.000 1.078 32 R HN 0.776 nan 8.270 nan 0.000 0.509 33 D N 0.434 120.795 120.400 -0.064 0.000 2.350 33 D HA -0.103 4.537 4.640 0.000 0.000 0.216 33 D C 1.342 177.627 176.300 -0.025 0.000 0.968 33 D CA 1.466 55.439 54.000 -0.044 0.000 0.894 33 D CB 0.135 40.919 40.800 -0.028 0.000 0.909 33 D HN 0.636 nan 8.370 nan 0.000 0.520 34 T N -2.603 111.946 114.554 -0.009 0.000 3.069 34 T HA 0.048 4.398 4.350 0.000 0.000 0.252 34 T C 0.452 175.164 174.700 0.020 0.000 1.053 34 T CA -0.559 61.551 62.100 0.015 0.000 0.964 34 T CB 0.403 69.294 68.868 0.038 0.000 1.005 34 T HN -0.247 nan 8.240 nan 0.000 0.532 35 D N 1.756 122.162 120.400 0.011 0.000 2.414 35 D HA 0.318 4.958 4.640 0.000 0.000 0.242 35 D C -0.160 176.132 176.300 -0.012 0.000 1.129 35 D CA -0.392 53.634 54.000 0.043 0.000 0.885 35 D CB 0.720 41.551 40.800 0.053 0.000 1.198 35 D HN 0.196 nan 8.370 nan 0.000 0.437 36 I N 2.093 122.682 120.570 0.032 0.000 2.371 36 I HA 0.127 4.297 4.170 0.000 0.000 0.290 36 I C 0.086 176.242 176.117 0.064 0.000 1.028 36 I CA -0.122 61.131 61.300 -0.078 0.000 1.345 36 I CB 0.511 38.318 38.000 -0.321 0.000 1.407 36 I HN 0.051 nan 8.210 nan 0.000 0.501 37 L N 6.113 127.243 121.223 -0.155 0.000 2.325 37 L HA 0.878 5.218 4.340 0.000 0.000 0.278 37 L C -0.001 176.779 176.870 -0.149 0.000 1.023 37 L CA -0.771 53.977 54.840 -0.153 0.000 0.811 37 L CB 1.480 43.213 42.059 -0.542 0.000 1.249 37 L HN 0.657 nan 8.230 nan 0.000 0.431 38 A N 1.940 124.875 122.820 0.191 0.000 2.386 38 A HA 0.876 5.196 4.320 0.000 0.000 0.311 38 A C -0.700 176.988 177.584 0.173 0.000 1.068 38 A CA -0.557 51.543 52.037 0.104 0.000 0.743 38 A CB 1.740 20.755 19.000 0.025 0.000 1.258 38 A HN 0.757 nan 8.150 nan 0.000 0.429 39 A N 1.721 124.508 122.820 -0.055 0.000 2.277 39 A HA 0.704 5.024 4.320 0.000 0.000 0.318 39 A C -1.186 176.065 177.584 -0.555 0.000 1.339 39 A CA -0.287 51.501 52.037 -0.417 0.000 0.875 39 A CB -0.207 18.391 19.000 -0.670 0.000 1.158 39 A HN 0.610 nan 8.150 nan 0.000 0.514 40 F N 1.686 121.455 119.950 -0.301 0.000 2.404 40 F HA 0.425 4.952 4.527 -0.000 0.000 0.354 40 F C 1.023 176.682 175.800 -0.235 0.000 1.122 40 F CA -0.286 57.569 58.000 -0.242 0.000 1.080 40 F CB 1.447 40.314 39.000 -0.220 0.000 1.131 40 F HN 0.603 nan 8.300 nan 0.000 0.471 41 R N 5.688 126.176 120.500 -0.019 0.000 2.242 41 R HA 0.373 4.713 4.340 0.000 0.000 0.334 41 R C -0.773 175.543 176.300 0.028 0.000 1.071 41 R CA -0.187 55.915 56.100 0.003 0.000 0.922 41 R CB 0.401 30.704 30.300 0.004 0.000 1.023 41 R HN 0.850 nan 8.270 nan 0.000 0.458 42 M N 3.976 123.602 119.600 0.043 0.000 2.321 42 M HA 0.300 4.780 4.480 0.000 0.000 0.315 42 M C -1.379 174.974 176.300 0.089 0.000 1.052 42 M CA -0.277 55.035 55.300 0.018 0.000 0.936 42 M CB 2.285 34.869 32.600 -0.026 0.000 1.639 42 M HN 0.412 nan 8.290 nan 0.000 0.433 43 T N 6.371 120.962 114.554 0.061 0.000 2.963 43 T HA 0.487 4.837 4.350 0.000 0.000 0.343 43 T C -2.662 172.078 174.700 0.067 0.000 1.146 43 T CA -1.118 61.033 62.100 0.085 0.000 1.016 43 T CB 0.804 69.713 68.868 0.068 0.000 1.046 43 T HN 0.458 nan 8.240 nan 0.000 0.496 44 P HA 0.192 nan 4.420 nan 0.000 0.274 44 P C 0.050 177.376 177.300 0.044 0.000 1.231 44 P CA -0.687 62.435 63.100 0.037 0.000 0.790 44 P CB 0.602 32.312 31.700 0.017 0.000 0.951 45 Q N 1.828 121.646 119.800 0.029 0.000 2.421 45 Q HA 0.177 4.517 4.340 0.000 0.000 0.255 45 Q C -2.001 174.016 176.000 0.028 0.000 1.013 45 Q CA -1.390 54.431 55.803 0.029 0.000 0.895 45 Q CB -0.679 28.076 28.738 0.027 0.000 1.271 45 Q HN 0.324 nan 8.270 nan 0.000 0.460 46 P HA -0.052 nan 4.420 nan 0.000 0.262 46 P C 0.539 177.851 177.300 0.019 0.000 1.182 46 P CA 1.158 64.273 63.100 0.025 0.000 0.761 46 P CB 0.237 31.950 31.700 0.021 0.000 0.795 47 G N 1.336 110.145 108.800 0.016 0.000 2.199 47 G HA2 -0.213 3.747 3.960 0.000 0.000 0.254 47 G HA3 -0.213 3.747 3.960 0.000 0.000 0.254 47 G C -0.018 174.884 174.900 0.002 0.000 0.982 47 G CA -0.107 44.998 45.100 0.009 0.000 0.632 47 G HN 0.533 nan 8.290 nan 0.000 0.529 48 V N 2.923 122.836 119.914 -0.002 0.000 2.348 48 V HA 0.433 4.553 4.120 0.000 0.000 0.270 48 V C -1.585 174.474 176.094 -0.058 0.000 1.037 48 V CA -1.529 60.761 62.300 -0.017 0.000 0.872 48 V CB 1.254 33.073 31.823 -0.008 0.000 1.002 48 V HN 0.141 nan 8.190 nan 0.000 0.464 49 P HA 0.137 nan 4.420 nan 0.000 0.268 49 P C -1.855 175.303 177.300 -0.236 0.000 1.205 49 P CA -1.237 61.779 63.100 -0.140 0.000 0.771 49 P CB 0.221 31.846 31.700 -0.125 0.000 0.858 50 P HA -0.192 nan 4.420 nan 0.000 0.217 50 P C 0.961 177.985 177.300 -0.461 0.000 1.148 50 P CA 1.592 64.351 63.100 -0.569 0.000 0.828 50 P CB 0.153 31.190 31.700 -1.105 0.000 0.783 51 E N -0.200 119.707 120.200 -0.488 0.000 2.106 51 E HA -0.190 4.160 4.350 0.000 0.000 0.192 51 E C 2.102 178.459 176.600 -0.406 0.000 0.984 51 E CA 1.091 57.081 56.400 -0.683 0.000 0.806 51 E CB -0.531 28.612 29.700 -0.929 0.000 0.750 51 E HN 0.267 nan 8.360 nan 0.000 0.458 52 E N 0.080 120.133 120.200 -0.244 0.000 2.072 52 E HA -0.119 4.231 4.350 0.000 0.000 0.190 52 E C 1.855 178.385 176.600 -0.117 0.000 0.982 52 E CA 0.860 57.202 56.400 -0.098 0.000 0.803 52 E CB -0.542 29.139 29.700 -0.033 0.000 0.755 52 E HN 0.271 nan 8.360 nan 0.000 0.453 53 C N -0.176 119.019 119.300 -0.176 0.000 2.413 53 C HA -0.030 4.430 4.460 0.000 0.000 0.277 53 C C 2.707 177.526 174.990 -0.284 0.000 1.228 53 C CA 1.576 60.466 59.018 -0.214 0.000 1.731 53 C CB -1.408 26.216 27.740 -0.193 0.000 2.042 53 C HN 0.661 nan 8.230 nan 0.000 0.468 54 G N -0.362 108.282 108.800 -0.260 0.000 2.422 54 G HA2 -0.057 3.904 3.960 0.000 0.000 0.218 54 G HA3 -0.057 3.904 3.960 0.000 0.000 0.218 54 G C 1.909 176.686 174.900 -0.206 0.000 1.146 54 G CA 1.103 46.067 45.100 -0.227 0.000 0.769 54 G HN 0.734 nan 8.290 nan 0.000 0.547 55 A N 1.052 123.785 122.820 -0.145 0.000 1.930 55 A HA 0.358 4.678 4.320 0.000 0.000 0.217 55 A C 2.799 180.181 177.584 -0.336 0.000 1.175 55 A CA 2.014 54.021 52.037 -0.051 0.000 0.627 55 A CB -0.684 18.392 19.000 0.128 0.000 0.815 55 A HN 0.717 nan 8.150 nan 0.000 0.443 56 A N -0.449 122.046 122.820 -0.542 0.000 1.902 56 A HA -0.011 4.309 4.320 0.000 0.000 0.217 56 A C 2.228 179.188 177.584 -1.039 0.000 1.181 56 A CA 1.807 53.130 52.037 -1.189 0.000 0.623 56 A CB -0.948 17.511 19.000 -0.902 0.000 0.818 56 A HN 0.368 nan 8.150 nan 0.000 0.443 57 V N -0.130 119.333 119.914 -0.752 0.000 2.295 57 V HA -0.256 3.864 4.120 0.000 0.000 0.246 57 V C 3.074 178.842 176.094 -0.543 0.000 1.049 57 V CA 2.006 63.870 62.300 -0.727 0.000 1.024 57 V CB -1.261 30.078 31.823 -0.808 0.000 0.648 57 V HN 0.623 nan 8.190 nan 0.000 0.447 58 A N -0.087 122.483 122.820 -0.416 0.000 1.902 58 A HA -0.137 4.183 4.320 0.000 0.000 0.217 58 A C 2.425 179.795 177.584 -0.357 0.000 1.181 58 A CA 2.236 54.111 52.037 -0.271 0.000 0.623 58 A CB -0.829 18.090 19.000 -0.136 0.000 0.818 58 A HN 0.574 nan 8.150 nan 0.000 0.443 59 A N -0.441 121.939 122.820 -0.733 0.000 1.858 59 A HA -0.139 4.181 4.320 0.000 0.000 0.216 59 A C 1.839 179.078 177.584 -0.575 0.000 1.190 59 A CA 1.552 52.875 52.037 -1.191 0.000 0.617 59 A CB -0.411 17.690 19.000 -1.498 0.000 0.827 59 A HN 0.490 nan 8.150 nan 0.000 0.443 60 E N 0.292 120.167 120.200 -0.542 0.000 2.502 60 E HA -0.014 4.336 4.350 0.000 0.000 0.194 60 E C 1.224 177.739 176.600 -0.143 0.000 1.062 60 E CA 0.794 57.014 56.400 -0.300 0.000 0.867 60 E CB -0.023 29.418 29.700 -0.433 0.000 0.888 60 E HN 0.709 nan 8.360 nan 0.000 0.510 61 S N -0.936 114.696 115.700 -0.113 0.000 2.568 61 S HA 0.133 4.603 4.470 0.000 0.000 0.232 61 S C 1.363 176.050 174.600 0.146 0.000 0.975 61 S CA 0.217 58.453 58.200 0.060 0.000 0.949 61 S CB 0.349 63.653 63.200 0.173 0.000 0.829 61 S HN 0.141 nan 8.310 nan 0.000 0.479 62 S N 1.458 117.199 115.700 0.068 0.000 4.207 62 S HA 0.166 4.636 4.470 0.000 0.000 0.177 62 S C 1.311 175.937 174.600 0.042 0.000 0.981 62 S CA 0.606 58.865 58.200 0.098 0.000 1.097 62 S CB -0.213 63.101 63.200 0.190 0.000 1.525 62 S HN 0.522 nan 8.310 nan 0.000 0.686 63 T N -0.945 113.653 114.554 0.073 0.000 2.986 63 T HA 0.490 4.840 4.350 0.000 0.000 0.264 63 T C 0.740 175.498 174.700 0.096 0.000 0.964 63 T CA 0.341 62.496 62.100 0.092 0.000 0.895 63 T CB 0.263 69.238 68.868 0.179 0.000 1.163 63 T HN 0.727 nan 8.240 nan 0.000 0.517 64 G N 0.345 109.162 108.800 0.028 0.000 2.434 64 G HA2 0.570 4.530 3.960 0.000 0.000 0.330 64 G HA3 0.570 4.530 3.960 0.000 0.000 0.330 64 G C -0.833 174.123 174.900 0.093 0.000 1.155 64 G CA -0.295 44.845 45.100 0.067 0.000 0.917 64 G HN 0.248 nan 8.290 nan 0.000 0.493 65 T N -0.736 113.905 114.554 0.146 0.000 2.676 65 T HA 0.426 4.776 4.350 0.000 0.000 0.269 65 T C 0.787 175.633 174.700 0.243 0.000 0.952 65 T CA -0.491 61.746 62.100 0.228 0.000 1.040 65 T CB 0.777 69.742 68.868 0.163 0.000 1.352 65 T HN 0.678 nan 8.240 nan 0.000 0.554 66 W N 0.683 122.083 121.300 0.167 0.000 2.678 66 W HA 0.284 4.944 4.660 -0.000 0.000 0.256 66 W C 0.341 176.836 176.519 -0.040 0.000 1.280 66 W CA 0.452 57.850 57.345 0.088 0.000 1.345 66 W CB -1.055 28.478 29.460 0.122 0.000 1.118 66 W HN 0.538 nan 8.180 nan 0.000 0.629 67 T N 0.775 114.844 114.554 -0.807 0.000 2.883 67 T HA 0.347 4.697 4.350 0.000 0.000 0.296 67 T C -0.468 173.989 174.700 -0.405 0.000 1.117 67 T CA -0.315 61.332 62.100 -0.754 0.000 1.006 67 T CB 1.891 69.906 68.868 -1.423 0.000 1.191 67 T HN -0.226 nan 8.240 nan 0.000 0.508 68 T N 2.411 116.839 114.554 -0.210 0.000 2.870 68 T HA 0.472 4.822 4.350 0.000 0.000 0.300 68 T C 0.093 174.844 174.700 0.085 0.000 0.989 68 T CA -0.355 61.733 62.100 -0.020 0.000 1.139 68 T CB 0.229 69.128 68.868 0.051 0.000 0.920 68 T HN 0.664 nan 8.240 nan 0.000 0.537 69 V N 3.233 123.165 119.914 0.030 0.000 2.513 69 V HA 0.479 4.599 4.120 0.000 0.000 0.299 69 V C 1.174 177.126 176.094 -0.236 0.000 1.035 69 V CA -1.160 61.077 62.300 -0.106 0.000 0.889 69 V CB 1.320 32.998 31.823 -0.242 0.000 0.988 69 V HN 1.060 nan 8.190 nan 0.000 0.440 70 W N 2.750 123.630 121.300 -0.700 0.000 2.425 70 W HA -0.107 4.553 4.660 -0.000 0.000 0.277 70 W C 1.385 177.664 176.519 -0.399 0.000 1.231 70 W CA 1.482 58.228 57.345 -0.998 0.000 1.248 70 W CB -1.598 26.898 29.460 -1.606 0.000 1.117 70 W HN 0.743 nan 8.180 nan 0.000 0.568 71 T N -0.907 113.012 114.554 -1.059 0.000 3.007 71 T HA -0.196 4.154 4.350 0.000 0.000 0.270 71 T C 1.102 175.580 174.700 -0.371 0.000 1.107 71 T CA 1.495 63.032 62.100 -0.938 0.000 1.118 71 T CB -0.601 67.646 68.868 -1.035 0.000 0.889 71 T HN -0.064 nan 8.240 nan 0.000 0.506 72 D N 2.104 122.363 120.400 -0.235 0.000 2.158 72 D HA -0.069 4.571 4.640 0.000 0.000 0.197 72 D C 2.339 178.620 176.300 -0.033 0.000 0.995 72 D CA 1.463 55.409 54.000 -0.091 0.000 0.846 72 D CB -0.912 39.870 40.800 -0.030 0.000 0.941 72 D HN 0.602 nan 8.370 nan 0.000 0.456 73 G N 0.268 109.066 108.800 -0.003 0.000 2.471 73 G HA2 -0.154 3.806 3.960 0.000 0.000 0.219 73 G HA3 -0.154 3.806 3.960 0.000 0.000 0.219 73 G C 1.668 176.597 174.900 0.048 0.000 1.125 73 G CA 0.070 45.201 45.100 0.051 0.000 0.775 73 G HN 0.281 nan 8.290 nan 0.000 0.548 74 L N -0.201 121.036 121.223 0.023 0.000 2.376 74 L HA 0.132 4.472 4.340 0.000 0.000 0.219 74 L C 1.817 178.700 176.870 0.022 0.000 1.133 74 L CA 0.652 55.509 54.840 0.029 0.000 0.816 74 L CB -0.119 41.942 42.059 0.002 0.000 0.933 74 L HN 0.253 nan 8.230 nan 0.000 0.449 75 T N -2.569 111.997 114.554 0.020 0.000 2.678 75 T HA 0.303 4.653 4.350 0.000 0.000 0.260 75 T C -0.447 174.306 174.700 0.088 0.000 0.932 75 T CA -0.472 61.671 62.100 0.071 0.000 1.043 75 T CB 1.888 70.792 68.868 0.061 0.000 1.413 75 T HN -0.119 nan 8.240 nan 0.000 0.568 76 S N 1.496 117.288 115.700 0.152 0.000 2.622 76 S HA 0.371 4.841 4.470 0.000 0.000 0.283 76 S C 0.852 175.499 174.600 0.079 0.000 1.197 76 S CA -0.700 57.538 58.200 0.063 0.000 1.146 76 S CB 0.326 63.514 63.200 -0.020 0.000 1.007 76 S HN 0.564 nan 8.310 nan 0.000 0.478 77 L N 4.143 125.396 121.223 0.049 0.000 2.079 77 L HA -0.027 4.313 4.340 0.000 0.000 0.210 77 L C 1.845 178.689 176.870 -0.044 0.000 1.081 77 L CA 1.960 56.818 54.840 0.030 0.000 0.752 77 L CB -0.546 41.496 42.059 -0.027 0.000 0.896 77 L HN 0.612 nan 8.230 nan 0.000 0.433 78 D N -0.968 119.381 120.400 -0.086 0.000 2.133 78 D HA -0.250 4.390 4.640 0.000 0.000 0.195 78 D C 2.323 178.530 176.300 -0.155 0.000 0.997 78 D CA 1.181 55.109 54.000 -0.121 0.000 0.840 78 D CB -0.133 40.610 40.800 -0.096 0.000 0.947 78 D HN 0.293 nan 8.370 nan 0.000 0.452 79 R N -0.883 119.482 120.500 -0.225 0.000 2.092 79 R HA -0.144 4.196 4.340 0.000 0.000 0.231 79 R C 1.453 177.473 176.300 -0.466 0.000 1.119 79 R CA 1.193 57.038 56.100 -0.425 0.000 0.970 79 R CB 0.014 29.891 30.300 -0.706 0.000 0.864 79 R HN 0.265 nan 8.270 nan 0.000 0.440 80 Y N 0.239 120.518 120.300 -0.036 0.000 2.483 80 Y HA 0.142 4.692 4.550 0.000 0.000 0.258 80 Y C 0.184 176.075 175.900 -0.014 0.000 1.083 80 Y CA -0.291 57.794 58.100 -0.026 0.000 1.283 80 Y CB 0.176 38.620 38.460 -0.027 0.000 1.178 80 Y HN -0.068 nan 8.280 nan 0.000 0.515 81 K N 1.377 121.837 120.400 0.099 0.000 2.436 81 K HA 0.279 4.599 4.320 0.000 0.000 0.275 81 K C 0.591 177.222 176.600 0.051 0.000 0.999 81 K CA 0.191 56.547 56.287 0.115 0.000 0.980 81 K CB 0.561 33.054 32.500 -0.012 0.000 0.919 81 K HN 0.149 nan 8.250 nan 0.000 0.484 82 G N 2.484 111.352 108.800 0.113 0.000 2.527 82 G HA2 0.242 4.202 3.960 0.000 0.000 0.248 82 G HA3 0.242 4.202 3.960 0.000 0.000 0.248 82 G C -0.806 174.061 174.900 -0.056 0.000 1.231 82 G CA -0.904 44.139 45.100 -0.094 0.000 0.838 82 G HN 0.650 nan 8.290 nan 0.000 0.570 83 R N 0.343 120.735 120.500 -0.180 0.000 2.483 83 R HA 0.276 4.616 4.340 0.000 0.000 0.303 83 R C -1.016 175.315 176.300 0.052 0.000 0.987 83 R CA -0.631 55.411 56.100 -0.098 0.000 0.881 83 R CB 1.756 31.845 30.300 -0.352 0.000 1.177 83 R HN 0.523 nan 8.270 nan 0.000 0.451 84 C N 5.256 124.614 119.300 0.097 0.000 2.520 84 C HA 0.207 4.667 4.460 0.000 0.000 0.369 84 C C 1.012 176.109 174.990 0.179 0.000 1.244 84 C CA -0.417 58.687 59.018 0.143 0.000 1.677 84 C CB -1.189 26.657 27.740 0.177 0.000 2.324 84 C HN 0.986 nan 8.230 nan 0.000 0.557 85 Y N 2.057 122.441 120.300 0.141 0.000 2.444 85 Y HA 0.531 5.081 4.550 -0.000 0.000 0.249 85 Y C 0.203 176.168 175.900 0.109 0.000 1.134 85 Y CA -0.424 57.732 58.100 0.093 0.000 1.261 85 Y CB 0.004 38.582 38.460 0.198 0.000 1.143 85 Y HN 0.530 nan 8.280 nan 0.000 0.523 86 D N 0.436 120.769 120.400 -0.112 0.000 2.745 86 D HA 0.456 5.096 4.640 0.000 0.000 0.221 86 D C -1.710 174.701 176.300 0.186 0.000 1.237 86 D CA -0.384 53.629 54.000 0.021 0.000 0.781 86 D CB 1.821 42.539 40.800 -0.136 0.000 1.575 86 D HN 0.170 nan 8.370 nan 0.000 0.482 87 I N 2.376 123.081 120.570 0.225 0.000 2.534 87 I HA 0.338 4.508 4.170 0.000 0.000 0.288 87 I C -0.633 175.622 176.117 0.230 0.000 1.077 87 I CA -0.696 60.733 61.300 0.215 0.000 1.051 87 I CB 2.023 40.081 38.000 0.097 0.000 1.234 87 I HN 0.233 nan 8.210 nan 0.000 0.425 88 E N 7.268 127.633 120.200 0.275 0.000 2.222 88 E HA 0.512 4.862 4.350 0.000 0.000 0.267 88 E C -2.749 173.994 176.600 0.238 0.000 0.884 88 E CA -2.259 54.281 56.400 0.233 0.000 0.764 88 E CB 1.657 31.485 29.700 0.213 0.000 1.169 88 E HN 0.196 nan 8.360 nan 0.000 0.413 89 P HA -0.006 nan 4.420 nan 0.000 0.271 89 P C -0.320 176.960 177.300 -0.033 0.000 1.218 89 P CA -0.355 62.755 63.100 0.017 0.000 0.780 89 P CB 0.774 32.478 31.700 0.007 0.000 0.901 90 V N 4.958 124.794 119.914 -0.129 0.000 2.432 90 V HA 0.195 4.315 4.120 0.000 0.000 0.275 90 V C -1.943 174.110 176.094 -0.068 0.000 1.043 90 V CA -1.767 60.492 62.300 -0.067 0.000 0.925 90 V CB 0.599 32.383 31.823 -0.065 0.000 0.985 90 V HN 0.528 nan 8.190 nan 0.000 0.466 91 P HA 0.225 nan 4.420 nan 0.000 0.263 91 P C 0.897 178.179 177.300 -0.031 0.000 1.195 91 P CA 1.132 64.214 63.100 -0.030 0.000 0.762 91 P CB 0.513 32.202 31.700 -0.019 0.000 0.799 92 G N 1.439 110.219 108.800 -0.033 0.000 2.157 92 G HA2 -0.167 3.793 3.960 0.000 0.000 0.239 92 G HA3 -0.167 3.793 3.960 0.000 0.000 0.239 92 G C -0.160 174.718 174.900 -0.036 0.000 0.982 92 G CA -0.365 44.720 45.100 -0.026 0.000 0.650 92 G HN 0.532 nan 8.290 nan 0.000 0.527 93 E N 0.133 120.295 120.200 -0.063 0.000 2.272 93 E HA 0.376 4.726 4.350 0.000 0.000 0.269 93 E C -0.245 176.281 176.600 -0.124 0.000 0.877 93 E CA -0.774 55.575 56.400 -0.084 0.000 0.755 93 E CB 1.571 31.210 29.700 -0.101 0.000 1.192 93 E HN 0.116 nan 8.360 nan 0.000 0.422 94 D N 0.757 121.099 120.400 -0.096 0.000 2.305 94 D HA -0.050 4.590 4.640 0.000 0.000 0.206 94 D C 0.623 176.845 176.300 -0.130 0.000 0.974 94 D CA 0.708 54.653 54.000 -0.091 0.000 0.871 94 D CB 0.448 41.226 40.800 -0.036 0.000 0.947 94 D HN 0.237 nan 8.370 nan 0.000 0.516 95 N N 0.161 118.777 118.700 -0.140 0.000 2.377 95 N HA 0.045 4.785 4.740 0.000 0.000 0.259 95 N C -0.958 174.466 175.510 -0.143 0.000 1.332 95 N CA -0.014 52.981 53.050 -0.092 0.000 0.877 95 N CB 0.672 39.172 38.487 0.022 0.000 1.299 95 N HN -0.055 nan 8.380 nan 0.000 0.501 96 Q N 0.216 119.809 119.800 -0.345 0.000 2.337 96 Q HA 0.413 4.753 4.340 0.000 0.000 0.266 96 Q C -1.434 174.267 176.000 -0.498 0.000 1.023 96 Q CA -0.666 54.992 55.803 -0.241 0.000 0.829 96 Q CB 1.852 30.522 28.738 -0.114 0.000 1.306 96 Q HN 0.218 nan 8.270 nan 0.000 0.449 97 Y N 0.984 121.282 120.300 -0.004 0.000 2.524 97 Y HA 0.425 4.975 4.550 -0.000 0.000 0.347 97 Y C -0.366 175.524 175.900 -0.018 0.000 1.005 97 Y CA -1.144 56.955 58.100 -0.002 0.000 1.025 97 Y CB 1.392 39.843 38.460 -0.015 0.000 1.275 97 Y HN 0.414 nan 8.280 nan 0.000 0.460 98 I N 2.705 123.357 120.570 0.138 0.000 2.297 98 I HA 0.428 4.598 4.170 0.000 0.000 0.291 98 I C 0.136 176.221 176.117 -0.053 0.000 1.033 98 I CA -0.676 60.611 61.300 -0.023 0.000 1.253 98 I CB 0.339 38.306 38.000 -0.056 0.000 1.396 98 I HN 0.693 nan 8.210 nan 0.000 0.476 99 A N 7.496 130.264 122.820 -0.087 0.000 2.274 99 A HA 0.604 4.924 4.320 0.000 0.000 0.309 99 A C -1.140 176.365 177.584 -0.132 0.000 1.226 99 A CA -0.341 51.671 52.037 -0.042 0.000 0.853 99 A CB 0.233 19.218 19.000 -0.026 0.000 1.146 99 A HN 0.539 nan 8.150 nan 0.000 0.518 100 Y N 1.686 121.941 120.300 -0.075 0.000 2.328 100 Y HA 0.476 5.026 4.550 -0.000 0.000 0.337 100 Y C 0.066 175.832 175.900 -0.223 0.000 1.008 100 Y CA -0.344 57.644 58.100 -0.187 0.000 1.129 100 Y CB 1.840 39.951 38.460 -0.581 0.000 1.185 100 Y HN 0.391 nan 8.280 nan 0.000 0.476 101 V N 3.195 123.249 119.914 0.234 0.000 2.540 101 V HA 0.766 4.886 4.120 0.000 0.000 0.302 101 V C -0.322 175.918 176.094 0.243 0.000 1.035 101 V CA -1.077 61.328 62.300 0.175 0.000 0.873 101 V CB 1.573 33.433 31.823 0.062 0.000 0.992 101 V HN 0.844 nan 8.190 nan 0.000 0.428 102 A N 4.489 127.424 122.820 0.191 0.000 2.288 102 A HA 0.867 5.187 4.320 0.000 0.000 0.320 102 A C -1.201 176.287 177.584 -0.161 0.000 1.217 102 A CA -0.299 51.794 52.037 0.093 0.000 0.840 102 A CB 0.459 19.530 19.000 0.118 0.000 1.179 102 A HN 0.726 nan 8.150 nan 0.000 0.504 106 D N 1.699 122.195 120.400 0.160 0.000 2.265 106 D HA -0.053 4.587 4.640 0.000 0.000 0.208 106 D C 2.044 178.378 176.300 0.057 0.000 0.977 106 D CA 1.275 55.366 54.000 0.152 0.000 0.871 106 D CB -0.006 40.947 40.800 0.255 0.000 0.925 106 D HN 0.427 nan 8.370 nan 0.000 0.485 107 L N -0.753 120.422 121.223 -0.081 0.000 2.362 107 L HA -0.028 4.312 4.340 0.000 0.000 0.219 107 L C 0.148 176.655 176.870 -0.606 0.000 1.134 107 L CA 0.402 54.987 54.840 -0.424 0.000 0.807 107 L CB -0.181 41.462 42.059 -0.694 0.000 0.927 107 L HN -0.087 nan 8.230 nan 0.000 0.447 108 F N -0.372 119.546 119.950 -0.053 0.000 2.469 108 F HA 0.292 4.819 4.527 -0.000 0.000 0.332 108 F C 0.650 176.489 175.800 0.064 0.000 1.103 108 F CA -1.178 56.786 58.000 -0.059 0.000 0.979 108 F CB 1.034 39.825 39.000 -0.349 0.000 1.137 108 F HN -0.179 nan 8.300 nan 0.000 0.463 109 E N 2.090 122.446 120.200 0.261 0.000 2.324 109 E HA 0.093 4.443 4.350 0.000 0.000 0.271 109 E C -0.688 176.047 176.600 0.225 0.000 1.028 109 E CA -0.494 56.015 56.400 0.181 0.000 0.890 109 E CB 0.527 30.287 29.700 0.100 0.000 1.004 109 E HN 0.508 nan 8.360 nan 0.000 0.431 110 E N 2.592 122.860 120.200 0.113 0.000 2.465 110 E HA 0.135 4.485 4.350 0.000 0.000 0.260 110 E C 0.941 177.288 176.600 -0.421 0.000 0.980 110 E CA 1.428 57.780 56.400 -0.079 0.000 0.927 110 E CB 0.519 30.175 29.700 -0.072 0.000 0.934 110 E HN 0.811 nan 8.360 nan 0.000 0.459 111 G N 2.626 110.722 108.800 -1.174 0.000 2.168 111 G HA2 -0.336 3.624 3.960 0.000 0.000 0.263 111 G HA3 -0.336 3.624 3.960 0.000 0.000 0.263 111 G C 0.393 174.790 174.900 -0.838 0.000 0.977 111 G CA 0.518 44.670 45.100 -1.579 0.000 0.659 111 G HN 0.544 nan 8.290 nan 0.000 0.533 112 S N -0.242 115.250 115.700 -0.347 0.000 2.505 112 S HA 0.531 5.001 4.470 0.000 0.000 0.280 112 S C 1.609 176.369 174.600 0.267 0.000 1.197 112 S CA 0.136 58.377 58.200 0.069 0.000 1.138 112 S CB 1.072 64.310 63.200 0.064 0.000 1.010 112 S HN 0.562 nan 8.310 nan 0.000 0.480 113 V N 4.736 124.794 119.914 0.240 0.000 2.332 113 V HA -0.167 3.953 4.120 0.000 0.000 0.248 113 V C 2.623 178.583 176.094 -0.224 0.000 1.055 113 V CA 2.581 64.801 62.300 -0.134 0.000 1.038 113 V CB -1.158 30.284 31.823 -0.635 0.000 0.651 113 V HN 0.822 nan 8.190 nan 0.000 0.450 114 T N 0.064 114.551 114.554 -0.112 0.000 2.624 114 T HA -0.299 4.051 4.350 0.000 0.000 0.268 114 T C 1.918 176.687 174.700 0.114 0.000 1.041 114 T CA 2.099 64.210 62.100 0.018 0.000 1.159 114 T CB -0.557 68.366 68.868 0.092 0.000 0.863 114 T HN 0.598 nan 8.240 nan 0.000 0.434 115 N N 0.464 119.251 118.700 0.145 0.000 2.120 115 N HA -0.104 4.636 4.740 0.000 0.000 0.188 115 N C 2.124 177.795 175.510 0.269 0.000 1.024 115 N CA 1.313 54.473 53.050 0.183 0.000 0.852 115 N CB -0.234 38.364 38.487 0.185 0.000 1.003 115 N HN 0.416 nan 8.380 nan 0.000 0.424 116 M N -0.266 119.543 119.600 0.348 0.000 2.080 116 M HA -0.186 4.294 4.480 0.000 0.000 0.260 116 M C 1.590 178.085 176.300 0.325 0.000 1.068 116 M CA 1.590 57.122 55.300 0.387 0.000 1.109 116 M CB -0.200 32.554 32.600 0.257 0.000 1.342 116 M HN 0.033 nan 8.290 nan 0.000 0.405 117 F N 0.633 120.589 119.950 0.010 0.000 2.171 117 F HA -0.166 4.361 4.527 0.000 0.000 0.300 117 F C 2.530 178.359 175.800 0.048 0.000 1.090 117 F CA 1.801 59.802 58.000 0.002 0.000 1.293 117 F CB -1.290 37.692 39.000 -0.030 0.000 1.013 117 F HN 0.201 nan 8.300 nan 0.000 0.486 118 T N -1.099 113.600 114.554 0.242 0.000 2.720 118 T HA -0.184 4.166 4.350 0.000 0.000 0.268 118 T C 2.350 177.112 174.700 0.103 0.000 1.037 118 T CA 1.746 63.938 62.100 0.152 0.000 1.144 118 T CB -0.456 68.486 68.868 0.124 0.000 0.864 118 T HN 0.157 nan 8.240 nan 0.000 0.444 119 S N 0.861 116.609 115.700 0.081 0.000 2.338 119 S HA 0.064 4.534 4.470 0.000 0.000 0.218 119 S C 2.069 176.688 174.600 0.031 0.000 1.032 119 S CA 0.924 59.131 58.200 0.013 0.000 0.999 119 S CB -0.337 62.801 63.200 -0.103 0.000 0.905 119 S HN 0.406 nan 8.310 nan 0.000 0.439 120 I N 1.354 121.929 120.570 0.008 0.000 2.439 120 I HA -0.050 4.120 4.170 0.000 0.000 0.251 120 I C 1.535 177.802 176.117 0.249 0.000 1.139 120 I CA 0.926 62.256 61.300 0.050 0.000 1.438 120 I CB -0.037 37.899 38.000 -0.107 0.000 1.085 120 I HN 0.250 nan 8.210 nan 0.000 0.427 121 V N -3.116 116.877 119.914 0.132 0.000 3.159 121 V HA 0.480 4.600 4.120 0.000 0.000 0.333 121 V C 1.498 177.671 176.094 0.131 0.000 1.424 121 V CA 0.246 62.657 62.300 0.184 0.000 1.125 121 V CB -0.321 31.366 31.823 -0.227 0.000 1.075 121 V HN 0.206 nan 8.190 nan 0.000 0.482 122 G N 1.687 110.578 108.800 0.151 0.000 2.424 122 G HA2 -0.116 3.844 3.960 0.000 0.000 0.214 122 G HA3 -0.116 3.844 3.960 0.000 0.000 0.214 122 G C 1.191 176.187 174.900 0.160 0.000 1.202 122 G CA 1.269 46.448 45.100 0.130 0.000 0.793 122 G HN 0.536 nan 8.290 nan 0.000 0.534 123 N N -0.421 118.399 118.700 0.201 0.000 2.382 123 N HA 0.004 4.744 4.740 0.000 0.000 0.200 123 N C 2.298 178.016 175.510 0.346 0.000 1.122 123 N CA 0.920 54.115 53.050 0.242 0.000 0.870 123 N CB 0.309 38.941 38.487 0.241 0.000 1.176 123 N HN 0.264 nan 8.380 nan 0.000 0.474 124 V N -1.116 118.957 119.914 0.266 0.000 2.594 124 V HA -0.054 4.066 4.120 0.000 0.000 0.253 124 V C 1.642 177.809 176.094 0.122 0.000 1.069 124 V CA 1.275 63.619 62.300 0.073 0.000 1.082 124 V CB -1.181 30.450 31.823 -0.321 0.000 0.680 124 V HN -0.070 nan 8.190 nan 0.000 0.469 125 F N 2.442 122.451 119.950 0.098 0.000 2.604 125 F HA 0.293 4.820 4.527 0.000 0.000 0.298 125 F C 2.301 178.223 175.800 0.203 0.000 1.131 125 F CA 1.069 59.149 58.000 0.134 0.000 1.457 125 F CB -0.680 38.385 39.000 0.107 0.000 1.095 125 F HN 0.338 nan 8.300 nan 0.000 0.574 126 G N -1.705 107.298 108.800 0.339 0.000 3.126 126 G HA2 0.031 3.991 3.960 0.000 0.000 0.224 126 G HA3 0.031 3.991 3.960 0.000 0.000 0.224 126 G C 0.179 175.148 174.900 0.115 0.000 1.142 126 G CA -0.230 44.987 45.100 0.196 0.000 0.759 126 G HN 0.014 nan 8.290 nan 0.000 0.550 127 F N 1.575 121.531 119.950 0.010 0.000 2.602 127 F HA 0.154 4.681 4.527 -0.000 0.000 0.385 127 F C 1.780 177.572 175.800 -0.015 0.000 1.063 127 F CA 0.278 58.266 58.000 -0.020 0.000 1.233 127 F CB 1.001 39.959 39.000 -0.069 0.000 1.067 127 F HN -0.040 nan 8.300 nan 0.000 0.564 128 K N 2.744 123.149 120.400 0.008 0.000 2.152 128 K HA -0.173 4.147 4.320 0.000 0.000 0.206 128 K C 1.954 178.595 176.600 0.067 0.000 1.048 128 K CA 1.285 57.581 56.287 0.015 0.000 0.933 128 K CB -0.152 32.328 32.500 -0.034 0.000 0.721 128 K HN 0.715 nan 8.250 nan 0.000 0.447 129 A N 1.091 123.991 122.820 0.133 0.000 2.209 129 A HA 0.014 4.334 4.320 0.000 0.000 0.212 129 A C 0.679 178.299 177.584 0.060 0.000 1.158 129 A CA 0.525 52.625 52.037 0.105 0.000 0.742 129 A CB -0.522 18.565 19.000 0.145 0.000 0.790 129 A HN 0.247 nan 8.150 nan 0.000 0.472 130 L N -6.215 115.048 121.223 0.067 0.000 2.323 130 L HA 0.687 5.027 4.340 0.000 0.000 0.265 130 L C 0.556 177.455 176.870 0.049 0.000 1.012 130 L CA -0.809 54.050 54.840 0.032 0.000 0.820 130 L CB 1.355 43.401 42.059 -0.021 0.000 1.334 130 L HN -0.053 nan 8.230 nan 0.000 0.427 131 R N 1.046 121.574 120.500 0.047 0.000 2.206 131 R HA 0.685 5.025 4.340 0.000 0.000 0.198 131 R C -0.088 176.256 176.300 0.072 0.000 0.986 131 R CA 0.626 56.754 56.100 0.046 0.000 1.029 131 R CB 0.583 30.907 30.300 0.039 0.000 0.966 131 R HN 0.852 nan 8.270 nan 0.000 0.487 132 A N 0.831 123.721 122.820 0.117 0.000 2.605 132 A HA 0.592 4.912 4.320 0.000 0.000 0.294 132 A C -2.078 175.610 177.584 0.174 0.000 1.062 132 A CA -0.614 51.579 52.037 0.260 0.000 0.682 132 A CB 1.687 20.808 19.000 0.203 0.000 1.278 132 A HN 0.043 nan 8.150 nan 0.000 0.410 133 L N 0.801 122.135 121.223 0.184 0.000 2.482 133 L HA 0.781 5.121 4.340 0.000 0.000 0.263 133 L C -0.710 176.074 176.870 -0.144 0.000 0.957 133 L CA -0.125 54.602 54.840 -0.188 0.000 0.836 133 L CB 1.940 43.598 42.059 -0.670 0.000 1.324 133 L HN 0.808 nan 8.230 nan 0.000 0.406 134 R N 4.151 124.656 120.500 0.007 0.000 2.514 134 R HA 0.500 4.840 4.340 0.000 0.000 0.296 134 R C -1.774 174.598 176.300 0.120 0.000 1.012 134 R CA -0.897 55.285 56.100 0.135 0.000 0.897 134 R CB 1.726 32.080 30.300 0.090 0.000 1.184 134 R HN 0.685 nan 8.270 nan 0.000 0.440 135 L N 4.794 126.127 121.223 0.183 0.000 2.325 135 L HA 0.199 4.539 4.340 0.000 0.000 0.284 135 L C 0.887 177.657 176.870 -0.167 0.000 1.089 135 L CA 0.573 55.334 54.840 -0.132 0.000 0.836 135 L CB 0.897 42.871 42.059 -0.142 0.000 1.184 135 L HN 0.658 nan 8.230 nan 0.000 0.444 136 E N 2.310 122.312 120.200 -0.330 0.000 2.140 136 E HA 0.077 4.427 4.350 0.000 0.000 0.191 136 E C -0.183 176.207 176.600 -0.349 0.000 0.973 136 E CA 0.530 56.694 56.400 -0.393 0.000 0.829 136 E CB 0.363 29.544 29.700 -0.866 0.000 0.781 136 E HN 0.702 nan 8.360 nan 0.000 0.466 137 D N -1.202 119.004 120.400 -0.324 0.000 2.648 137 D HA 0.374 5.014 4.640 0.000 0.000 0.244 137 D C -1.558 174.802 176.300 0.099 0.000 1.244 137 D CA -0.451 53.512 54.000 -0.062 0.000 0.772 137 D CB 1.269 42.059 40.800 -0.017 0.000 1.379 137 D HN -0.151 nan 8.370 nan 0.000 0.428 138 L N 1.277 122.583 121.223 0.138 0.000 2.431 138 L HA 0.510 4.850 4.340 0.000 0.000 0.266 138 L C -0.272 176.525 176.870 -0.123 0.000 0.978 138 L CA -0.918 53.910 54.840 -0.021 0.000 0.822 138 L CB 2.291 44.287 42.059 -0.105 0.000 1.310 138 L HN 0.195 nan 8.230 nan 0.000 0.409 139 R N 4.205 124.400 120.500 -0.509 0.000 2.230 139 R HA 0.366 4.706 4.340 0.000 0.000 0.337 139 R C -0.916 175.170 176.300 -0.356 0.000 1.063 139 R CA -0.651 55.154 56.100 -0.492 0.000 0.935 139 R CB 0.390 30.217 30.300 -0.788 0.000 1.121 139 R HN 0.427 nan 8.270 nan 0.000 0.486 140 I N 7.649 128.012 120.570 -0.345 0.000 2.322 140 I HA 0.253 4.423 4.170 0.000 0.000 0.292 140 I C -1.955 174.011 176.117 -0.252 0.000 1.060 140 I CA -2.799 58.329 61.300 -0.287 0.000 1.309 140 I CB 0.860 38.648 38.000 -0.354 0.000 1.415 140 I HN 0.242 nan 8.210 nan 0.000 0.492 141 P HA 0.249 nan 4.420 nan 0.000 0.275 141 P C -2.262 175.027 177.300 -0.019 0.000 1.228 141 P CA -1.600 61.452 63.100 -0.079 0.000 0.786 141 P CB 0.534 32.213 31.700 -0.035 0.000 0.927 142 P HA -0.226 nan 4.420 nan 0.000 0.217 142 P C 1.467 178.812 177.300 0.075 0.000 1.151 142 P CA 2.306 65.426 63.100 0.033 0.000 0.849 142 P CB -0.446 31.279 31.700 0.043 0.000 0.787 143 A N -2.277 120.594 122.820 0.084 0.000 2.015 143 A HA -0.213 4.107 4.320 0.000 0.000 0.219 143 A C 2.177 179.875 177.584 0.190 0.000 1.163 143 A CA 1.291 53.396 52.037 0.113 0.000 0.646 143 A CB -1.573 17.485 19.000 0.096 0.000 0.806 143 A HN 0.157 nan 8.150 nan 0.000 0.448 144 Y N -0.065 120.267 120.300 0.053 0.000 2.301 144 Y HA -0.001 4.549 4.550 -0.000 0.000 0.295 144 Y C 2.350 178.395 175.900 0.242 0.000 1.119 144 Y CA 0.941 59.109 58.100 0.113 0.000 1.162 144 Y CB -0.299 38.186 38.460 0.042 0.000 1.046 144 Y HN 0.045 nan 8.280 nan 0.000 0.538 145 V N 0.829 120.822 119.914 0.130 0.000 2.324 145 V HA -0.329 3.791 4.120 0.000 0.000 0.250 145 V C 2.263 178.467 176.094 0.184 0.000 1.060 145 V CA 2.078 64.442 62.300 0.106 0.000 1.042 145 V CB -0.537 31.338 31.823 0.086 0.000 0.650 145 V HN 0.240 nan 8.190 nan 0.000 0.450 146 K N 0.523 120.999 120.400 0.127 0.000 2.442 146 K HA -0.088 4.232 4.320 0.000 0.000 0.198 146 K C 2.035 178.664 176.600 0.048 0.000 1.042 146 K CA 1.548 57.890 56.287 0.091 0.000 0.958 146 K CB -0.727 31.816 32.500 0.072 0.000 0.766 146 K HN 0.762 nan 8.250 nan 0.000 0.474 147 T N -2.207 112.346 114.554 -0.000 0.000 3.129 147 T HA 0.122 4.472 4.350 0.000 0.000 0.251 147 T C 0.396 174.874 174.700 -0.371 0.000 1.117 147 T CA -0.253 61.730 62.100 -0.194 0.000 1.034 147 T CB -0.250 68.436 68.868 -0.304 0.000 0.968 147 T HN -0.172 nan 8.240 nan 0.000 0.526 148 F N 0.404 120.264 119.950 -0.149 0.000 2.443 148 F HA 0.539 5.066 4.527 0.000 0.000 0.335 148 F C 1.324 177.077 175.800 -0.078 0.000 1.104 148 F CA -1.396 56.528 58.000 -0.127 0.000 1.013 148 F CB 1.665 40.576 39.000 -0.149 0.000 1.136 148 F HN -0.257 nan 8.300 nan 0.000 0.470 149 V N 2.358 122.318 119.914 0.077 0.000 2.332 149 V HA -0.032 4.088 4.120 0.000 0.000 0.248 149 V C 1.383 177.497 176.094 0.034 0.000 1.055 149 V CA 1.690 64.008 62.300 0.030 0.000 1.038 149 V CB -1.345 30.475 31.823 -0.005 0.000 0.651 149 V HN 1.165 nan 8.190 nan 0.000 0.450 153 H N -0.943 118.104 119.070 -0.039 0.000 2.006 153 H HA 0.475 5.030 4.556 -0.000 0.000 0.189 153 H C 0.997 176.313 175.328 -0.020 0.000 0.887 153 H CA 1.104 57.138 56.048 -0.023 0.000 0.958 153 H CB 0.561 30.314 29.762 -0.016 0.000 1.163 153 H HN 0.277 nan 8.280 nan 0.000 0.364 154 G N 1.288 110.143 108.800 0.092 0.000 2.746 154 G HA2 -0.210 3.750 3.960 0.000 0.000 0.685 154 G HA3 -0.210 3.750 3.960 0.000 0.000 0.685 154 G C 0.807 175.746 174.900 0.065 0.000 1.350 154 G CA -0.036 45.086 45.100 0.036 0.000 0.837 154 G HN 0.203 nan 8.290 nan 0.000 0.564 155 I N 0.319 120.913 120.570 0.040 0.000 2.118 155 I HA -0.278 3.892 4.170 0.000 0.000 0.241 155 I C 2.989 179.150 176.117 0.072 0.000 1.070 155 I CA 2.465 63.797 61.300 0.054 0.000 1.327 155 I CB -0.333 37.687 38.000 0.034 0.000 1.034 155 I HN 0.647 nan 8.210 nan 0.000 0.405 156 Q N 0.151 119.995 119.800 0.072 0.000 2.020 156 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 156 Q C 2.307 178.369 176.000 0.102 0.000 0.982 156 Q CA 1.543 57.403 55.803 0.094 0.000 0.838 156 Q CB -0.593 28.193 28.738 0.080 0.000 0.899 156 Q HN 0.343 nan 8.270 nan 0.000 0.423 157 V N 0.904 120.873 119.914 0.092 0.000 2.343 157 V HA -0.288 3.832 4.120 0.000 0.000 0.247 157 V C 2.217 178.346 176.094 0.059 0.000 1.051 157 V CA 2.107 64.463 62.300 0.093 0.000 1.036 157 V CB -0.623 31.280 31.823 0.133 0.000 0.654 157 V HN 0.461 nan 8.190 nan 0.000 0.451 158 E N 0.369 120.608 120.200 0.065 0.000 2.058 158 E HA -0.265 4.085 4.350 0.000 0.000 0.194 158 E C 2.473 179.082 176.600 0.016 0.000 0.997 158 E CA 1.541 57.962 56.400 0.035 0.000 0.801 158 E CB -0.113 29.644 29.700 0.094 0.000 0.746 158 E HN 0.505 nan 8.360 nan 0.000 0.450 159 R N 0.279 120.790 120.500 0.018 0.000 2.096 159 R HA -0.135 4.205 4.340 0.000 0.000 0.235 159 R C 1.976 178.170 176.300 -0.177 0.000 1.127 159 R CA 1.508 57.545 56.100 -0.104 0.000 0.968 159 R CB -0.173 30.110 30.300 -0.028 0.000 0.861 159 R HN 0.300 nan 8.270 nan 0.000 0.440 160 D N 0.479 120.902 120.400 0.039 0.000 2.144 160 D HA -0.115 4.525 4.640 0.000 0.000 0.200 160 D C 1.592 177.907 176.300 0.026 0.000 0.978 160 D CA 1.261 55.330 54.000 0.116 0.000 0.833 160 D CB 0.024 40.911 40.800 0.145 0.000 0.961 160 D HN 0.198 nan 8.370 nan 0.000 0.470 161 K N -0.055 120.336 120.400 -0.015 0.000 2.228 161 K HA 0.084 4.404 4.320 0.000 0.000 0.202 161 K C 1.984 178.563 176.600 -0.036 0.000 1.051 161 K CA 0.376 56.641 56.287 -0.037 0.000 0.960 161 K CB 0.202 32.643 32.500 -0.098 0.000 0.743 161 K HN 0.126 nan 8.250 nan 0.000 0.458 162 L N 0.266 121.455 121.223 -0.058 0.000 2.477 162 L HA 0.044 4.384 4.340 0.000 0.000 0.220 162 L C 0.538 177.328 176.870 -0.132 0.000 1.106 162 L CA -0.020 54.781 54.840 -0.065 0.000 0.851 162 L CB -0.323 41.714 42.059 -0.038 0.000 0.994 162 L HN 0.366 nan 8.230 nan 0.000 0.462 163 N N 1.502 120.086 118.700 -0.193 0.000 2.740 163 N HA -0.189 4.551 4.740 0.000 0.000 0.248 163 N C -0.449 174.807 175.510 -0.422 0.000 1.062 163 N CA 0.442 53.357 53.050 -0.224 0.000 0.704 163 N CB -0.351 38.120 38.487 -0.028 0.000 0.968 163 N HN 0.369 nan 8.380 nan 0.000 0.547 164 K N 1.443 121.405 120.400 -0.730 0.000 2.413 164 K HA 0.385 4.705 4.320 0.000 0.000 0.257 164 K C -1.453 174.734 176.600 -0.688 0.000 0.946 164 K CA -0.353 55.623 56.287 -0.519 0.000 0.823 164 K CB 1.044 33.380 32.500 -0.273 0.000 1.109 164 K HN 0.107 nan 8.250 nan 0.000 0.427 165 Y N -0.555 119.748 120.300 0.006 0.000 2.534 165 Y HA 0.436 4.986 4.550 0.000 0.000 0.345 165 Y C 0.977 176.881 175.900 0.007 0.000 1.031 165 Y CA -0.732 57.374 58.100 0.010 0.000 1.022 165 Y CB 2.570 41.036 38.460 0.010 0.000 1.292 165 Y HN 0.763 nan 8.280 nan 0.000 0.459 166 G N 1.507 110.414 108.800 0.178 0.000 2.176 166 G HA2 -0.164 3.796 3.960 0.000 0.000 0.232 166 G HA3 -0.164 3.796 3.960 0.000 0.000 0.232 166 G C -0.238 174.701 174.900 0.065 0.000 0.986 166 G CA 0.066 45.229 45.100 0.104 0.000 0.643 166 G HN 0.903 nan 8.290 nan 0.000 0.522 167 R N -1.239 119.296 120.500 0.058 0.000 2.712 167 R HA 0.619 4.959 4.340 0.000 0.000 0.272 167 R C 0.391 176.713 176.300 0.037 0.000 1.032 167 R CA -0.504 55.621 56.100 0.041 0.000 0.874 167 R CB 0.121 30.437 30.300 0.026 0.000 1.256 167 R HN 1.018 nan 8.270 nan 0.000 0.468 168 G N 1.350 110.175 108.800 0.042 0.000 2.554 168 G HA2 0.319 4.279 3.960 0.000 0.000 0.238 168 G HA3 0.319 4.279 3.960 0.000 0.000 0.238 168 G C -0.113 174.802 174.900 0.025 0.000 1.259 168 G CA -0.731 44.390 45.100 0.036 0.000 0.843 168 G HN 0.382 nan 8.290 nan 0.000 0.582 169 L N 0.016 121.255 121.223 0.028 0.000 2.421 169 L HA 0.477 4.817 4.340 0.000 0.000 0.263 169 L C 0.201 177.115 176.870 0.073 0.000 1.122 169 L CA -0.536 54.327 54.840 0.038 0.000 0.804 169 L CB 1.050 43.189 42.059 0.135 0.000 1.150 169 L HN 0.230 nan 8.230 nan 0.000 0.457 170 L N 1.020 122.276 121.223 0.056 0.000 2.356 170 L HA 0.708 5.048 4.340 0.000 0.000 0.277 170 L C 0.160 177.117 176.870 0.146 0.000 0.996 170 L CA -0.247 54.664 54.840 0.118 0.000 0.822 170 L CB 1.857 43.962 42.059 0.076 0.000 1.256 170 L HN 0.734 nan 8.230 nan 0.000 0.413 171 G N 0.731 109.642 108.800 0.185 0.000 3.105 171 G HA2 0.654 4.614 3.960 0.000 0.000 0.277 171 G HA3 0.654 4.614 3.960 0.000 0.000 0.277 171 G C -1.804 173.144 174.900 0.079 0.000 1.375 171 G CA -0.552 44.630 45.100 0.136 0.000 0.962 171 G HN 0.676 nan 8.290 nan 0.000 0.541 172 C N -0.088 119.199 119.300 -0.021 0.000 3.198 172 C HA 0.552 5.012 4.460 0.000 0.000 0.438 172 C C -0.377 174.579 174.990 -0.057 0.000 0.952 172 C CA -0.532 58.488 59.018 0.003 0.000 1.216 172 C CB 0.200 27.966 27.740 0.044 0.000 1.594 172 C HN 0.849 nan 8.230 nan 0.000 0.598 173 T N 7.359 121.901 114.554 -0.021 0.000 2.794 173 T HA 0.368 4.718 4.350 0.000 0.000 0.296 173 T C 0.712 175.413 174.700 0.001 0.000 0.949 173 T CA -0.221 61.877 62.100 -0.004 0.000 1.101 173 T CB 0.243 69.140 68.868 0.048 0.000 0.905 173 T HN 0.583 nan 8.240 nan 0.000 0.516 174 I N 3.922 124.476 120.570 -0.026 0.000 2.752 174 I HA 0.151 4.321 4.170 0.000 0.000 0.287 174 I C 0.724 176.823 176.117 -0.029 0.000 1.188 174 I CA 0.339 61.566 61.300 -0.122 0.000 1.427 174 I CB -0.152 37.546 38.000 -0.505 0.000 1.365 174 I HN 0.473 nan 8.210 nan 0.000 0.585 175 K N 5.926 126.308 120.400 -0.030 0.000 2.482 175 K HA 0.549 4.869 4.320 0.000 0.000 0.257 175 K C -2.462 174.148 176.600 0.016 0.000 0.969 175 K CA -1.580 54.722 56.287 0.025 0.000 0.842 175 K CB 1.679 34.205 32.500 0.043 0.000 1.359 175 K HN 0.291 nan 8.250 nan 0.000 0.441 176 P HA 0.140 nan 4.420 nan 0.000 0.270 176 P C 0.276 177.609 177.300 0.056 0.000 1.223 176 P CA -0.168 62.951 63.100 0.031 0.000 0.785 176 P CB 0.900 32.601 31.700 0.001 0.000 0.923 177 K N 0.076 120.506 120.400 0.049 0.000 2.020 177 K HA -0.083 4.237 4.320 0.000 0.000 0.212 177 K C 0.820 177.479 176.600 0.099 0.000 1.050 177 K CA 1.291 57.626 56.287 0.079 0.000 0.929 177 K CB -0.312 32.217 32.500 0.049 0.000 0.714 177 K HN 0.395 nan 8.250 nan 0.000 0.443 178 L N -2.045 119.161 121.223 -0.028 0.000 2.309 178 L HA 0.428 4.768 4.340 0.000 0.000 0.261 178 L C 0.745 177.300 176.870 -0.526 0.000 1.021 178 L CA -0.366 54.325 54.840 -0.247 0.000 0.823 178 L CB 2.186 44.110 42.059 -0.226 0.000 1.366 178 L HN 0.485 nan 8.230 nan 0.000 0.423 179 G N 0.995 109.043 108.800 -1.254 0.000 2.201 179 G HA2 -0.173 3.787 3.960 0.000 0.000 0.212 179 G HA3 -0.173 3.787 3.960 0.000 0.000 0.212 179 G C -0.245 174.509 174.900 -0.243 0.000 0.994 179 G CA -0.568 44.045 45.100 -0.811 0.000 0.644 179 G HN 0.306 nan 8.290 nan 0.000 0.508 180 L N 2.357 123.582 121.223 0.003 0.000 2.334 180 L HA 0.581 4.921 4.340 0.000 0.000 0.277 180 L C 1.465 178.540 176.870 0.343 0.000 1.075 180 L CA -0.162 54.803 54.840 0.209 0.000 0.804 180 L CB 1.521 43.770 42.059 0.317 0.000 1.174 180 L HN 0.433 nan 8.230 nan 0.000 0.438 181 S N 1.597 117.434 115.700 0.228 0.000 2.600 181 S HA 0.259 4.729 4.470 0.000 0.000 0.265 181 S C 1.116 175.819 174.600 0.172 0.000 1.325 181 S CA -0.119 58.192 58.200 0.184 0.000 1.002 181 S CB 1.526 64.779 63.200 0.089 0.000 0.921 181 S HN 0.714 nan 8.310 nan 0.000 0.554 182 A N 1.765 124.663 122.820 0.130 0.000 1.892 182 A HA -0.151 4.169 4.320 0.000 0.000 0.218 182 A C 2.115 179.690 177.584 -0.015 0.000 1.188 182 A CA 2.218 54.359 52.037 0.172 0.000 0.631 182 A CB -1.139 18.049 19.000 0.313 0.000 0.822 182 A HN 0.933 nan 8.150 nan 0.000 0.447 183 K N 0.278 120.446 120.400 -0.387 0.000 2.026 183 K HA -0.136 4.184 4.320 0.000 0.000 0.208 183 K C 1.653 178.066 176.600 -0.312 0.000 1.048 183 K CA 1.972 57.756 56.287 -0.839 0.000 0.929 183 K CB -0.346 31.719 32.500 -0.724 0.000 0.713 183 K HN 0.442 nan 8.250 nan 0.000 0.439 184 N N -0.533 118.106 118.700 -0.102 0.000 2.244 184 N HA -0.139 4.601 4.740 0.000 0.000 0.183 184 N C 1.534 177.078 175.510 0.057 0.000 1.016 184 N CA 0.932 53.978 53.050 -0.006 0.000 0.866 184 N CB -0.312 38.195 38.487 0.033 0.000 0.980 184 N HN 0.247 nan 8.380 nan 0.000 0.430 185 Y N 1.271 121.570 120.300 -0.001 0.000 2.145 185 Y HA -0.106 4.444 4.550 0.000 0.000 0.286 185 Y C 2.464 178.375 175.900 0.019 0.000 1.145 185 Y CA 1.839 59.964 58.100 0.042 0.000 1.148 185 Y CB -0.653 37.859 38.460 0.087 0.000 0.981 185 Y HN 0.066 nan 8.280 nan 0.000 0.507 186 G N -0.679 108.216 108.800 0.159 0.000 2.422 186 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 186 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 186 G C 1.753 176.709 174.900 0.092 0.000 1.140 186 G CA 0.783 45.955 45.100 0.120 0.000 0.775 186 G HN 0.331 nan 8.290 nan 0.000 0.545 187 R N 0.581 121.107 120.500 0.043 0.000 2.080 187 R HA -0.024 4.316 4.340 0.000 0.000 0.236 187 R C 2.830 179.182 176.300 0.087 0.000 1.137 187 R CA 1.692 57.839 56.100 0.079 0.000 0.943 187 R CB -0.483 29.829 30.300 0.020 0.000 0.846 187 R HN 0.250 nan 8.270 nan 0.000 0.431 188 A N 0.322 123.147 122.820 0.008 0.000 1.902 188 A HA -0.110 4.210 4.320 0.000 0.000 0.217 188 A C 2.313 179.877 177.584 -0.032 0.000 1.181 188 A CA 1.695 53.709 52.037 -0.038 0.000 0.623 188 A CB -0.587 18.341 19.000 -0.120 0.000 0.818 188 A HN 0.260 nan 8.150 nan 0.000 0.443 189 V N -1.168 118.736 119.914 -0.017 0.000 2.295 189 V HA -0.279 3.841 4.120 0.000 0.000 0.246 189 V C 2.389 178.530 176.094 0.077 0.000 1.049 189 V CA 2.146 64.462 62.300 0.028 0.000 1.024 189 V CB -1.058 30.769 31.823 0.006 0.000 0.648 189 V HN 0.752 nan 8.190 nan 0.000 0.447 190 Y N 1.532 121.839 120.300 0.011 0.000 2.128 190 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 190 Y C 2.539 178.446 175.900 0.012 0.000 1.154 190 Y CA 1.987 60.100 58.100 0.022 0.000 1.149 190 Y CB -0.354 38.125 38.460 0.032 0.000 0.976 190 Y HN 0.280 nan 8.280 nan 0.000 0.505 191 E N -0.446 119.550 120.200 -0.341 0.000 2.106 191 E HA -0.192 4.158 4.350 0.000 0.000 0.192 191 E C 2.486 178.930 176.600 -0.261 0.000 0.984 191 E CA 1.308 57.456 56.400 -0.420 0.000 0.806 191 E CB -0.854 28.740 29.700 -0.175 0.000 0.750 191 E HN 0.552 nan 8.360 nan 0.000 0.458 192 C N 0.726 119.942 119.300 -0.140 0.000 2.436 192 C HA -0.090 4.370 4.460 0.000 0.000 0.277 192 C C 2.870 177.804 174.990 -0.093 0.000 1.241 192 C CA 0.470 59.437 59.018 -0.085 0.000 1.721 192 C CB -1.146 26.575 27.740 -0.032 0.000 2.043 192 C HN 0.354 nan 8.230 nan 0.000 0.472 193 L N 1.208 122.385 121.223 -0.075 0.000 2.141 193 L HA -0.134 4.206 4.340 0.000 0.000 0.209 193 L C 2.855 179.671 176.870 -0.091 0.000 1.094 193 L CA 1.616 56.425 54.840 -0.052 0.000 0.763 193 L CB -0.724 41.344 42.059 0.015 0.000 0.908 193 L HN 0.480 nan 8.230 nan 0.000 0.437 194 R N 0.457 120.851 120.500 -0.177 0.000 2.237 194 R HA -0.047 4.293 4.340 0.000 0.000 0.219 194 R C 1.856 178.072 176.300 -0.140 0.000 1.080 194 R CA 1.237 57.228 56.100 -0.180 0.000 0.995 194 R CB -0.604 29.480 30.300 -0.359 0.000 0.875 194 R HN 0.244 nan 8.270 nan 0.000 0.462 195 G N -0.575 108.140 108.800 -0.141 0.000 2.880 195 G HA2 0.265 4.225 3.960 0.000 0.000 0.209 195 G HA3 0.265 4.225 3.960 0.000 0.000 0.209 195 G C 0.863 175.711 174.900 -0.086 0.000 1.157 195 G CA 0.253 45.286 45.100 -0.111 0.000 0.779 195 G HN 0.568 nan 8.290 nan 0.000 0.539 196 G N -0.690 108.062 108.800 -0.080 0.000 2.370 196 G HA2 -0.162 3.798 3.960 0.000 0.000 0.174 196 G HA3 -0.162 3.798 3.960 0.000 0.000 0.174 196 G C 0.251 175.107 174.900 -0.073 0.000 1.002 196 G CA -0.424 44.635 45.100 -0.068 0.000 0.730 196 G HN 0.304 nan 8.290 nan 0.000 0.497 197 L N 1.550 122.731 121.223 -0.069 0.000 2.426 197 L HA 0.305 4.645 4.340 0.000 0.000 0.271 197 L C 1.161 177.958 176.870 -0.122 0.000 1.169 197 L CA -0.516 54.287 54.840 -0.063 0.000 0.836 197 L CB 0.580 42.625 42.059 -0.024 0.000 1.112 197 L HN 0.037 nan 8.230 nan 0.000 0.465 198 D N 1.805 122.079 120.400 -0.209 0.000 2.162 198 D HA 0.003 4.643 4.640 0.000 0.000 0.203 198 D C -0.111 175.847 176.300 -0.570 0.000 0.967 198 D CA 1.553 55.268 54.000 -0.476 0.000 0.840 198 D CB 0.250 40.602 40.800 -0.746 0.000 0.972 198 D HN 0.145 nan 8.370 nan 0.000 0.482 199 F N -0.178 119.762 119.950 -0.017 0.000 2.599 199 F HA 0.307 4.834 4.527 -0.000 0.000 0.311 199 F C 0.612 176.295 175.800 -0.196 0.000 1.076 199 F CA -1.079 56.856 58.000 -0.107 0.000 0.937 199 F CB 1.776 40.681 39.000 -0.160 0.000 1.282 199 F HN -0.341 nan 8.300 nan 0.000 0.460 203 D N 1.212 121.744 120.400 0.221 0.000 2.400 203 D HA -0.023 4.617 4.640 0.000 0.000 0.238 203 D C 1.547 177.844 176.300 -0.006 0.000 1.157 203 D CA 0.071 54.132 54.000 0.102 0.000 0.889 203 D CB 1.053 41.929 40.800 0.127 0.000 1.199 203 D HN 0.410 nan 8.370 nan 0.000 0.436 204 E N 2.677 122.756 120.200 -0.201 0.000 2.171 204 E HA -0.278 4.072 4.350 0.000 0.000 0.197 204 E C 0.718 177.210 176.600 -0.180 0.000 0.997 204 E CA 1.327 57.483 56.400 -0.407 0.000 0.810 204 E CB -0.405 28.633 29.700 -1.104 0.000 0.738 204 E HN 0.512 nan 8.360 nan 0.000 0.467 205 N N 0.952 119.601 118.700 -0.085 0.000 2.336 205 N HA 0.004 4.744 4.740 0.000 0.000 0.189 205 N C 0.081 175.628 175.510 0.062 0.000 1.113 205 N CA -0.051 52.992 53.050 -0.012 0.000 0.858 205 N CB 0.088 38.579 38.487 0.006 0.000 0.970 205 N HN -0.040 nan 8.380 nan 0.000 0.471 206 V N 1.959 121.924 119.914 0.085 0.000 2.370 206 V HA 0.151 4.271 4.120 0.000 0.000 0.257 206 V C 0.304 176.447 176.094 0.081 0.000 1.064 206 V CA -0.101 62.271 62.300 0.120 0.000 0.975 206 V CB -0.593 31.308 31.823 0.131 0.000 1.067 206 V HN 0.317 nan 8.190 nan 0.000 0.485 207 N N 2.581 121.314 118.700 0.056 0.000 2.690 207 N HA 0.255 4.995 4.740 0.000 0.000 0.187 207 N C -0.170 175.372 175.510 0.054 0.000 1.295 207 N CA -0.365 52.712 53.050 0.045 0.000 1.100 207 N CB 0.539 39.027 38.487 0.002 0.000 1.336 207 N HN 0.500 nan 8.380 nan 0.000 0.458 208 S N 0.065 115.769 115.700 0.007 0.000 2.614 208 S HA 0.489 4.959 4.470 0.000 0.000 0.288 208 S C -1.786 172.743 174.600 -0.118 0.000 1.137 208 S CA -0.408 57.797 58.200 0.008 0.000 0.992 208 S CB 1.297 64.607 63.200 0.184 0.000 1.026 208 S HN 0.267 nan 8.310 nan 0.000 0.486 209 Q N 3.150 122.767 119.800 -0.305 0.000 2.511 209 Q HA 0.440 4.780 4.340 0.000 0.000 0.289 209 Q C -2.169 173.573 176.000 -0.431 0.000 1.021 209 Q CA -1.670 53.888 55.803 -0.408 0.000 0.785 209 Q CB 1.804 30.144 28.738 -0.663 0.000 1.472 209 Q HN 0.271 nan 8.270 nan 0.000 0.411 210 P HA -0.191 nan 4.420 nan 0.000 0.216 210 P C 0.587 177.833 177.300 -0.089 0.000 1.150 210 P CA 1.398 64.438 63.100 -0.099 0.000 0.843 210 P CB 0.041 31.752 31.700 0.018 0.000 0.787 211 F N -2.575 117.389 119.950 0.022 0.000 2.456 211 F HA 0.254 4.781 4.527 0.000 0.000 0.298 211 F C 0.976 176.791 175.800 0.026 0.000 1.104 211 F CA 0.184 58.199 58.000 0.026 0.000 1.435 211 F CB -0.552 38.468 39.000 0.034 0.000 1.078 211 F HN -0.182 nan 8.300 nan 0.000 0.546 212 M N 1.340 120.649 119.600 -0.486 0.000 2.310 212 M HA 0.333 4.813 4.480 0.000 0.000 0.242 212 M C -1.433 174.695 176.300 -0.286 0.000 1.000 212 M CA -0.540 54.612 55.300 -0.246 0.000 0.970 212 M CB 1.039 33.588 32.600 -0.085 0.000 2.191 212 M HN -0.199 nan 8.290 nan 0.000 0.470 213 R N 3.846 124.245 120.500 -0.168 0.000 2.490 213 R HA 0.234 4.574 4.340 0.000 0.000 0.278 213 R C 1.075 177.287 176.300 -0.146 0.000 1.069 213 R CA -0.164 55.839 56.100 -0.163 0.000 1.080 213 R CB 0.546 30.727 30.300 -0.199 0.000 1.030 213 R HN 0.948 nan 8.270 nan 0.000 0.491 214 W N 4.267 125.462 121.300 -0.176 0.000 2.355 214 W HA -0.160 4.500 4.660 -0.000 0.000 0.309 214 W C 1.169 177.518 176.519 -0.283 0.000 1.206 214 W CA 0.731 57.952 57.345 -0.207 0.000 1.284 214 W CB -0.498 28.760 29.460 -0.337 0.000 1.145 214 W HN 0.558 nan 8.180 nan 0.000 0.502 215 R N 0.984 120.645 120.500 -1.398 0.000 2.092 215 R HA -0.134 4.206 4.340 0.000 0.000 0.231 215 R C 1.918 177.935 176.300 -0.471 0.000 1.119 215 R CA 1.969 57.294 56.100 -1.292 0.000 0.970 215 R CB -0.377 28.958 30.300 -1.609 0.000 0.864 215 R HN -0.013 nan 8.270 nan 0.000 0.440 216 D N -0.002 120.194 120.400 -0.340 0.000 2.104 216 D HA -0.219 4.421 4.640 0.000 0.000 0.194 216 D C 1.850 178.201 176.300 0.086 0.000 0.994 216 D CA 1.165 55.095 54.000 -0.117 0.000 0.830 216 D CB -0.208 40.586 40.800 -0.011 0.000 0.959 216 D HN 0.263 nan 8.370 nan 0.000 0.452 217 R N -0.177 120.408 120.500 0.142 0.000 2.070 217 R HA -0.158 4.182 4.340 0.000 0.000 0.233 217 R C 2.314 178.815 176.300 0.334 0.000 1.137 217 R CA 1.125 57.382 56.100 0.261 0.000 0.945 217 R CB -0.414 30.001 30.300 0.191 0.000 0.845 217 R HN 0.016 nan 8.270 nan 0.000 0.430 218 F N 0.858 120.843 119.950 0.060 0.000 2.091 218 F HA -0.202 4.325 4.527 0.000 0.000 0.299 218 F C 2.126 177.938 175.800 0.021 0.000 1.103 218 F CA 1.069 59.123 58.000 0.090 0.000 1.228 218 F CB -0.786 38.307 39.000 0.156 0.000 0.984 218 F HN 0.061 nan 8.300 nan 0.000 0.477 219 L N -1.516 119.771 121.223 0.107 0.000 2.017 219 L HA -0.190 4.150 4.340 0.000 0.000 0.208 219 L C 2.297 179.112 176.870 -0.092 0.000 1.073 219 L CA 1.593 56.383 54.840 -0.083 0.000 0.745 219 L CB -1.178 40.707 42.059 -0.291 0.000 0.894 219 L HN -0.030 nan 8.230 nan 0.000 0.432 220 F N -1.490 118.488 119.950 0.046 0.000 2.186 220 F HA -0.134 4.393 4.527 0.000 0.000 0.299 220 F C 2.396 178.217 175.800 0.035 0.000 1.090 220 F CA 0.868 58.890 58.000 0.037 0.000 1.307 220 F CB -0.886 38.145 39.000 0.051 0.000 1.019 220 F HN -0.186 nan 8.300 nan 0.000 0.489 221 V N -0.340 119.690 119.914 0.194 0.000 2.358 221 V HA -0.256 3.864 4.120 0.000 0.000 0.246 221 V C 2.569 178.702 176.094 0.065 0.000 1.047 221 V CA 1.569 63.897 62.300 0.048 0.000 1.035 221 V CB -1.226 30.511 31.823 -0.143 0.000 0.658 221 V HN 0.327 nan 8.190 nan 0.000 0.452 222 A N -0.316 122.550 122.820 0.076 0.000 1.908 222 A HA -0.235 4.085 4.320 0.000 0.000 0.218 222 A C 2.181 179.829 177.584 0.107 0.000 1.181 222 A CA 1.810 53.900 52.037 0.087 0.000 0.627 222 A CB -0.445 18.594 19.000 0.066 0.000 0.818 222 A HN 0.525 nan 8.150 nan 0.000 0.445 223 E N -0.071 120.180 120.200 0.085 0.000 2.085 223 E HA -0.174 4.176 4.350 0.000 0.000 0.194 223 E C 2.370 179.058 176.600 0.146 0.000 0.994 223 E CA 1.327 57.781 56.400 0.090 0.000 0.801 223 E CB -0.676 29.075 29.700 0.085 0.000 0.743 223 E HN 0.596 nan 8.360 nan 0.000 0.453 224 A N 1.304 124.214 122.820 0.150 0.000 1.877 224 A HA -0.149 4.171 4.320 0.000 0.000 0.216 224 A C 2.378 180.088 177.584 0.210 0.000 1.186 224 A CA 1.171 53.315 52.037 0.178 0.000 0.620 224 A CB -0.722 18.386 19.000 0.181 0.000 0.822 224 A HN 0.170 nan 8.150 nan 0.000 0.443 225 I N -1.920 118.758 120.570 0.179 0.000 2.118 225 I HA -0.335 3.835 4.170 0.000 0.000 0.241 225 I C 2.506 178.731 176.117 0.180 0.000 1.070 225 I CA 2.227 63.632 61.300 0.175 0.000 1.327 225 I CB -0.480 37.621 38.000 0.169 0.000 1.034 225 I HN 0.577 nan 8.210 nan 0.000 0.405 226 Y N 1.596 121.939 120.300 0.071 0.000 2.145 226 Y HA -0.294 4.256 4.550 0.000 0.000 0.286 226 Y C 2.672 178.602 175.900 0.051 0.000 1.145 226 Y CA 1.907 60.038 58.100 0.052 0.000 1.148 226 Y CB -0.145 38.336 38.460 0.034 0.000 0.981 226 Y HN -0.030 nan 8.280 nan 0.000 0.507 227 K N 0.078 120.615 120.400 0.228 0.000 2.026 227 K HA -0.181 4.139 4.320 0.000 0.000 0.208 227 K C 2.229 178.912 176.600 0.139 0.000 1.048 227 K CA 1.244 57.595 56.287 0.108 0.000 0.929 227 K CB -0.411 32.052 32.500 -0.061 0.000 0.713 227 K HN 0.408 nan 8.250 nan 0.000 0.439 228 A N 1.018 123.987 122.820 0.248 0.000 1.930 228 A HA -0.223 4.097 4.320 0.000 0.000 0.217 228 A C 2.071 179.690 177.584 0.059 0.000 1.175 228 A CA 1.615 53.780 52.037 0.213 0.000 0.627 228 A CB -0.583 18.523 19.000 0.178 0.000 0.815 228 A HN 0.549 nan 8.150 nan 0.000 0.443 229 Q N -0.474 119.329 119.800 0.005 0.000 2.050 229 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 229 Q C 2.164 178.101 176.000 -0.105 0.000 0.980 229 Q CA 1.774 57.541 55.803 -0.060 0.000 0.840 229 Q CB -0.360 28.328 28.738 -0.083 0.000 0.898 229 Q HN 0.598 nan 8.270 nan 0.000 0.424 230 A N 0.624 123.336 122.820 -0.181 0.000 1.930 230 A HA -0.234 4.086 4.320 0.000 0.000 0.217 230 A C 1.901 179.446 177.584 -0.064 0.000 1.175 230 A CA 1.624 53.555 52.037 -0.176 0.000 0.627 230 A CB -0.665 18.167 19.000 -0.280 0.000 0.815 230 A HN 0.634 nan 8.150 nan 0.000 0.443 231 E N -0.336 119.860 120.200 -0.007 0.000 2.072 231 E HA -0.166 4.184 4.350 0.000 0.000 0.191 231 E C 2.001 178.607 176.600 0.009 0.000 0.985 231 E CA 1.819 58.238 56.400 0.031 0.000 0.801 231 E CB -0.089 29.677 29.700 0.110 0.000 0.750 231 E HN 0.723 nan 8.360 nan 0.000 0.452 232 T N -3.696 110.857 114.554 -0.003 0.000 3.044 232 T HA 0.217 4.567 4.350 0.000 0.000 0.255 232 T C 1.560 176.247 174.700 -0.022 0.000 1.073 232 T CA 0.609 62.700 62.100 -0.015 0.000 1.125 232 T CB 0.354 69.207 68.868 -0.025 0.000 0.908 232 T HN 0.338 nan 8.240 nan 0.000 0.480 233 G N 1.277 110.058 108.800 -0.031 0.000 2.148 233 G HA2 -0.213 3.747 3.960 0.000 0.000 0.254 233 G HA3 -0.213 3.747 3.960 0.000 0.000 0.254 233 G C -0.293 174.586 174.900 -0.035 0.000 0.981 233 G CA 0.223 45.303 45.100 -0.033 0.000 0.670 233 G HN 0.675 nan 8.290 nan 0.000 0.528 234 E N -0.660 119.515 120.200 -0.042 0.000 2.238 234 E HA 0.520 4.870 4.350 0.000 0.000 0.267 234 E C 0.112 176.676 176.600 -0.060 0.000 0.887 234 E CA -1.121 55.248 56.400 -0.052 0.000 0.769 234 E CB 2.608 32.271 29.700 -0.061 0.000 1.187 234 E HN 0.056 nan 8.360 nan 0.000 0.416 235 V N 3.785 123.660 119.914 -0.065 0.000 2.540 235 V HA -0.014 4.106 4.120 0.000 0.000 0.297 235 V C 0.223 176.270 176.094 -0.079 0.000 1.024 235 V CA 0.492 62.758 62.300 -0.057 0.000 1.105 235 V CB -0.046 31.745 31.823 -0.052 0.000 0.938 235 V HN 0.494 nan 8.190 nan 0.000 0.482 236 K N 3.289 123.671 120.400 -0.030 0.000 2.281 236 K HA 0.828 5.148 4.320 0.000 0.000 0.242 236 K C 0.091 176.750 176.600 0.099 0.000 0.971 236 K CA -0.388 55.891 56.287 -0.014 0.000 0.834 236 K CB 2.344 34.858 32.500 0.023 0.000 1.181 236 K HN 0.820 nan 8.250 nan 0.000 0.435 237 G N 0.050 108.973 108.800 0.205 0.000 2.695 237 G HA2 0.429 4.389 3.960 0.000 0.000 0.290 237 G HA3 0.429 4.389 3.960 0.000 0.000 0.290 237 G C -1.842 173.303 174.900 0.408 0.000 1.410 237 G CA -0.243 45.090 45.100 0.389 0.000 0.844 237 G HN 0.560 nan 8.290 nan 0.000 0.478 238 H N 0.016 119.209 119.070 0.204 0.000 3.017 238 H HA 0.301 4.857 4.556 0.000 0.000 0.340 238 H C -1.330 174.042 175.328 0.072 0.000 1.014 238 H CA -0.577 55.507 56.048 0.059 0.000 1.341 238 H CB 1.364 31.160 29.762 0.055 0.000 1.739 238 H HN 0.377 nan 8.280 nan 0.000 0.506 239 Y N 5.533 125.579 120.300 -0.424 0.000 2.624 239 Y HA 0.162 4.712 4.550 -0.000 0.000 0.354 239 Y C 0.708 176.496 175.900 -0.186 0.000 1.051 239 Y CA -0.700 57.225 58.100 -0.291 0.000 1.377 239 Y CB -0.500 37.745 38.460 -0.358 0.000 1.168 239 Y HN 0.315 nan 8.280 nan 0.000 0.525 240 L N 3.651 124.908 121.223 0.055 0.000 2.367 240 L HA 0.174 4.514 4.340 0.000 0.000 0.275 240 L C 0.637 177.505 176.870 -0.003 0.000 1.129 240 L CA -0.031 54.741 54.840 -0.113 0.000 0.839 240 L CB 0.490 42.115 42.059 -0.724 0.000 1.133 240 L HN 0.633 nan 8.230 nan 0.000 0.453 241 N N 1.743 120.522 118.700 0.132 0.000 2.420 241 N HA 0.201 4.941 4.740 0.000 0.000 0.262 241 N C 0.539 176.192 175.510 0.239 0.000 1.144 241 N CA -0.112 53.048 53.050 0.184 0.000 0.952 241 N CB 1.127 39.710 38.487 0.161 0.000 1.081 241 N HN 0.770 nan 8.380 nan 0.000 0.480 242 A N 2.679 125.598 122.820 0.164 0.000 2.238 242 A HA 0.068 4.388 4.320 0.000 0.000 0.210 242 A C 0.707 178.317 177.584 0.043 0.000 1.179 242 A CA 0.008 52.085 52.037 0.067 0.000 0.827 242 A CB 0.014 19.013 19.000 -0.001 0.000 0.856 242 A HN 0.596 nan 8.150 nan 0.000 0.488 243 T N 1.879 116.522 114.554 0.148 0.000 2.849 243 T HA 0.401 4.751 4.350 0.000 0.000 0.289 243 T C 0.225 174.927 174.700 0.003 0.000 1.010 243 T CA 0.999 63.180 62.100 0.135 0.000 1.161 243 T CB 0.388 69.278 68.868 0.036 0.000 0.989 243 T HN 0.734 nan 8.240 nan 0.000 0.523 244 A N 2.592 125.406 122.820 -0.010 0.000 2.583 244 A HA 0.803 5.123 4.320 0.000 0.000 0.289 244 A C 1.297 178.851 177.584 -0.050 0.000 1.151 244 A CA -0.301 51.690 52.037 -0.077 0.000 0.695 244 A CB 0.725 19.627 19.000 -0.163 0.000 1.290 244 A HN 0.754 nan 8.150 nan 0.000 0.419 245 G N -0.725 108.039 108.800 -0.060 0.000 2.448 245 G HA2 0.335 4.295 3.960 0.000 0.000 0.218 245 G HA3 0.335 4.295 3.960 0.000 0.000 0.218 245 G C 0.686 175.562 174.900 -0.040 0.000 1.135 245 G CA 1.796 46.870 45.100 -0.043 0.000 0.784 245 G HN 1.605 nan 8.290 nan 0.000 0.543 246 T N -4.453 110.067 114.554 -0.056 0.000 2.883 246 T HA 0.296 4.646 4.350 0.000 0.000 0.296 246 T C 0.874 175.531 174.700 -0.071 0.000 1.117 246 T CA -0.256 61.813 62.100 -0.052 0.000 1.006 246 T CB 1.389 70.226 68.868 -0.051 0.000 1.191 246 T HN -0.093 nan 8.240 nan 0.000 0.508 247 C N 0.611 119.874 119.300 -0.063 0.000 2.425 247 C HA -0.010 4.450 4.460 0.000 0.000 0.277 247 C C 2.615 177.539 174.990 -0.110 0.000 1.280 247 C CA 0.935 59.904 59.018 -0.082 0.000 1.744 247 C CB -1.337 26.367 27.740 -0.060 0.000 1.989 247 C HN 1.013 nan 8.230 nan 0.000 0.491 248 E N 0.729 120.873 120.200 -0.093 0.000 2.072 248 E HA -0.135 4.215 4.350 0.000 0.000 0.191 248 E C 2.246 178.763 176.600 -0.139 0.000 0.985 248 E CA 0.853 57.194 56.400 -0.099 0.000 0.801 248 E CB -0.260 29.400 29.700 -0.067 0.000 0.750 248 E HN 0.488 nan 8.360 nan 0.000 0.452 249 E N 0.203 120.314 120.200 -0.150 0.000 2.072 249 E HA -0.155 4.195 4.350 0.000 0.000 0.191 249 E C 1.975 178.384 176.600 -0.318 0.000 0.985 249 E CA 0.761 57.027 56.400 -0.223 0.000 0.801 249 E CB -0.240 29.341 29.700 -0.198 0.000 0.750 249 E HN 0.322 nan 8.360 nan 0.000 0.452 250 M N -0.343 119.108 119.600 -0.247 0.000 2.086 250 M HA -0.182 4.298 4.480 0.000 0.000 0.261 250 M C 1.910 178.029 176.300 -0.302 0.000 1.067 250 M CA 1.363 56.509 55.300 -0.257 0.000 1.116 250 M CB -0.019 32.464 32.600 -0.196 0.000 1.348 250 M HN 0.026 nan 8.290 nan 0.000 0.407 251 M N 0.137 119.566 119.600 -0.286 0.000 2.159 251 M HA -0.180 4.300 4.480 0.000 0.000 0.263 251 M C 2.022 178.121 176.300 -0.335 0.000 1.063 251 M CA 1.650 56.740 55.300 -0.350 0.000 1.110 251 M CB -1.214 31.219 32.600 -0.278 0.000 1.374 251 M HN 0.286 nan 8.290 nan 0.000 0.411 252 K N -0.052 120.182 120.400 -0.277 0.000 2.063 252 K HA -0.154 4.166 4.320 0.000 0.000 0.208 252 K C 2.136 178.551 176.600 -0.308 0.000 1.048 252 K CA 1.451 57.604 56.287 -0.223 0.000 0.928 252 K CB 0.056 32.442 32.500 -0.190 0.000 0.713 252 K HN 0.252 nan 8.250 nan 0.000 0.442 253 R N -0.413 119.747 120.500 -0.567 0.000 2.075 253 R HA -0.058 4.282 4.340 0.000 0.000 0.232 253 R C 2.360 178.629 176.300 -0.051 0.000 1.126 253 R CA 1.175 56.890 56.100 -0.643 0.000 0.963 253 R CB -0.316 29.505 30.300 -0.798 0.000 0.858 253 R HN 0.181 nan 8.270 nan 0.000 0.435 254 A N 1.185 123.923 122.820 -0.138 0.000 1.908 254 A HA -0.066 4.254 4.320 0.000 0.000 0.218 254 A C 1.430 179.014 177.584 -0.000 0.000 1.181 254 A CA 0.955 52.942 52.037 -0.083 0.000 0.627 254 A CB -0.540 18.251 19.000 -0.350 0.000 0.818 254 A HN 0.064 nan 8.150 nan 0.000 0.445 258 K N 0.777 121.308 120.400 0.219 0.000 2.032 258 K HA -0.204 4.116 4.320 0.000 0.000 0.209 258 K C 1.781 178.469 176.600 0.146 0.000 1.048 258 K CA 1.907 58.306 56.287 0.186 0.000 0.927 258 K CB -0.165 32.480 32.500 0.241 0.000 0.712 258 K HN 0.576 nan 8.250 nan 0.000 0.441 259 E N 0.688 120.979 120.200 0.152 0.000 2.118 259 E HA -0.187 4.163 4.350 0.000 0.000 0.195 259 E C 2.020 178.679 176.600 0.098 0.000 0.992 259 E CA 1.016 57.484 56.400 0.113 0.000 0.804 259 E CB -0.061 29.704 29.700 0.108 0.000 0.741 259 E HN 0.379 nan 8.360 nan 0.000 0.458 260 L N -0.399 120.897 121.223 0.121 0.000 2.465 260 L HA 0.035 4.375 4.340 0.000 0.000 0.224 260 L C 1.613 178.538 176.870 0.093 0.000 1.145 260 L CA 0.578 55.478 54.840 0.100 0.000 0.834 260 L CB -0.198 41.937 42.059 0.127 0.000 0.944 260 L HN 0.416 nan 8.230 nan 0.000 0.451 261 G N 0.615 109.474 108.800 0.099 0.000 2.153 261 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 261 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 261 G C 0.398 175.357 174.900 0.099 0.000 0.994 261 G CA 0.299 45.454 45.100 0.091 0.000 0.698 261 G HN 0.308 nan 8.290 nan 0.000 0.521 262 V N -1.635 118.343 119.914 0.106 0.000 2.637 262 V HA 0.621 4.741 4.120 0.000 0.000 0.296 262 V C -0.028 176.127 176.094 0.101 0.000 1.046 262 V CA -0.836 61.529 62.300 0.109 0.000 1.066 262 V CB 1.251 33.133 31.823 0.099 0.000 0.968 262 V HN 0.086 nan 8.190 nan 0.000 0.483 263 P HA 0.223 nan 4.420 nan 0.000 0.236 263 P C 0.141 177.477 177.300 0.060 0.000 1.177 263 P CA 0.711 63.861 63.100 0.083 0.000 0.773 263 P CB 0.431 32.196 31.700 0.108 0.000 0.878 264 I N -0.146 120.469 120.570 0.075 0.000 2.692 264 I HA 0.369 4.539 4.170 0.000 0.000 0.293 264 I C -1.062 175.070 176.117 0.026 0.000 1.200 264 I CA -1.603 59.702 61.300 0.009 0.000 1.036 264 I CB 2.323 40.291 38.000 -0.053 0.000 1.258 264 I HN -0.263 nan 8.210 nan 0.000 0.421 265 I N 4.339 124.900 120.570 -0.014 0.000 3.170 265 I HA 0.685 4.855 4.170 0.000 0.000 0.312 265 I C -0.897 175.216 176.117 -0.006 0.000 1.085 265 I CA -1.007 60.303 61.300 0.018 0.000 0.999 265 I CB 2.186 40.215 38.000 0.050 0.000 1.233 265 I HN 0.693 nan 8.210 nan 0.000 0.467 266 M N 1.347 120.994 119.600 0.078 0.000 2.690 266 M HA 0.648 5.128 4.480 0.000 0.000 0.302 266 M C -1.464 174.950 176.300 0.191 0.000 1.234 266 M CA -0.570 54.812 55.300 0.138 0.000 0.853 266 M CB 2.228 34.982 32.600 0.258 0.000 1.748 266 M HN 0.778 nan 8.290 nan 0.000 0.469 267 H N -0.380 118.726 119.070 0.059 0.000 2.974 267 H HA 0.461 5.017 4.556 0.000 0.000 0.366 267 H C -2.017 173.355 175.328 0.073 0.000 1.155 267 H CA -0.574 55.498 56.048 0.039 0.000 1.186 267 H CB 1.821 31.588 29.762 0.009 0.000 1.799 267 H HN 0.761 nan 8.280 nan 0.000 0.541 268 D N 4.786 124.893 120.400 -0.488 0.000 2.441 268 D HA 0.016 4.656 4.640 0.000 0.000 0.221 268 D C 0.740 176.708 176.300 -0.553 0.000 1.156 268 D CA -0.193 53.607 54.000 -0.333 0.000 0.896 268 D CB -0.038 40.618 40.800 -0.239 0.000 1.028 268 D HN 0.616 nan 8.370 nan 0.000 0.509 269 Y N 1.164 121.178 120.300 -0.476 0.000 2.293 269 Y HA -0.052 4.498 4.550 -0.000 0.000 0.291 269 Y C 1.334 176.947 175.900 -0.478 0.000 1.137 269 Y CA 0.880 58.718 58.100 -0.436 0.000 1.202 269 Y CB -0.457 37.835 38.460 -0.280 0.000 0.990 269 Y HN 0.231 nan 8.280 nan 0.000 0.537 270 L N 0.407 121.109 121.223 -0.868 0.000 2.127 270 L HA -0.047 4.293 4.340 0.000 0.000 0.203 270 L C 2.648 179.271 176.870 -0.411 0.000 1.080 270 L CA 1.463 55.834 54.840 -0.782 0.000 0.768 270 L CB -0.777 40.830 42.059 -0.752 0.000 0.924 270 L HN 0.413 nan 8.230 nan 0.000 0.444 271 T N -3.328 111.040 114.554 -0.310 0.000 2.942 271 T HA -0.021 4.329 4.350 0.000 0.000 0.265 271 T C 1.874 176.473 174.700 -0.168 0.000 1.062 271 T CA 0.866 62.847 62.100 -0.199 0.000 1.139 271 T CB -0.519 68.258 68.868 -0.151 0.000 0.883 271 T HN 0.327 nan 8.240 nan 0.000 0.468 272 G N 1.369 110.041 108.800 -0.214 0.000 2.395 272 G HA2 0.437 4.397 3.960 0.000 0.000 0.214 272 G HA3 0.437 4.397 3.960 0.000 0.000 0.214 272 G C 0.855 175.732 174.900 -0.038 0.000 1.177 272 G CA 0.234 45.289 45.100 -0.076 0.000 0.794 272 G HN 1.241 nan 8.290 nan 0.000 0.532 273 G N -1.992 106.731 108.800 -0.128 0.000 2.539 273 G HA2 -0.002 3.958 3.960 0.000 0.000 0.686 273 G HA3 -0.002 3.958 3.960 0.000 0.000 0.686 273 G C 0.114 174.976 174.900 -0.065 0.000 1.258 273 G CA -0.169 44.841 45.100 -0.151 0.000 0.846 273 G HN 0.081 nan 8.290 nan 0.000 0.647 274 F N 0.570 120.531 119.950 0.019 0.000 2.171 274 F HA -0.006 4.521 4.527 -0.000 0.000 0.300 274 F C 3.108 178.933 175.800 0.041 0.000 1.090 274 F CA 2.343 60.361 58.000 0.029 0.000 1.293 274 F CB -0.561 38.402 39.000 -0.063 0.000 1.013 274 F HN 0.550 nan 8.300 nan 0.000 0.486 275 T N -0.254 114.425 114.554 0.209 0.000 2.708 275 T HA -0.169 4.181 4.350 0.000 0.000 0.266 275 T C 2.322 177.070 174.700 0.081 0.000 1.037 275 T CA 1.400 63.574 62.100 0.124 0.000 1.146 275 T CB -0.688 68.232 68.868 0.087 0.000 0.865 275 T HN 0.270 nan 8.240 nan 0.000 0.435 276 A N 2.052 124.914 122.820 0.070 0.000 1.902 276 A HA -0.157 4.163 4.320 0.000 0.000 0.217 276 A C 2.267 179.834 177.584 -0.027 0.000 1.181 276 A CA 1.664 53.710 52.037 0.014 0.000 0.623 276 A CB -0.817 18.205 19.000 0.037 0.000 0.818 276 A HN 0.535 nan 8.150 nan 0.000 0.443 277 N N -0.527 118.237 118.700 0.107 0.000 2.120 277 N HA -0.145 4.595 4.740 0.000 0.000 0.188 277 N C 1.645 177.191 175.510 0.061 0.000 1.024 277 N CA 2.055 55.173 53.050 0.115 0.000 0.852 277 N CB -0.190 38.473 38.487 0.294 0.000 1.003 277 N HN 0.442 nan 8.380 nan 0.000 0.424 278 T N 0.139 114.756 114.554 0.105 0.000 2.746 278 T HA -0.065 4.285 4.350 0.000 0.000 0.267 278 T C 2.126 176.845 174.700 0.032 0.000 1.039 278 T CA 1.304 63.452 62.100 0.080 0.000 1.142 278 T CB -0.333 68.598 68.868 0.105 0.000 0.866 278 T HN 0.208 nan 8.240 nan 0.000 0.444 279 S N 1.244 116.953 115.700 0.014 0.000 2.359 279 S HA -0.073 4.397 4.470 0.000 0.000 0.224 279 S C 1.937 176.536 174.600 -0.003 0.000 1.035 279 S CA 0.885 59.084 58.200 -0.001 0.000 1.018 279 S CB -0.512 62.673 63.200 -0.024 0.000 0.876 279 S HN 0.260 nan 8.310 nan 0.000 0.448 280 L N 1.778 122.962 121.223 -0.065 0.000 2.056 280 L HA 0.037 4.377 4.340 0.000 0.000 0.207 280 L C 2.366 179.247 176.870 0.018 0.000 1.078 280 L CA 1.829 56.626 54.840 -0.073 0.000 0.749 280 L CB -1.113 40.790 42.059 -0.261 0.000 0.901 280 L HN 0.243 nan 8.230 nan 0.000 0.433 281 A N -0.212 122.604 122.820 -0.006 0.000 1.908 281 A HA -0.233 4.087 4.320 0.000 0.000 0.218 281 A C 2.287 179.865 177.584 -0.010 0.000 1.181 281 A CA 2.318 54.350 52.037 -0.009 0.000 0.627 281 A CB -0.934 18.057 19.000 -0.015 0.000 0.818 281 A HN 0.512 nan 8.150 nan 0.000 0.445 282 I N -2.254 118.321 120.570 0.009 0.000 2.226 282 I HA -0.256 3.914 4.170 0.000 0.000 0.245 282 I C 2.456 178.578 176.117 0.008 0.000 1.100 282 I CA 1.753 63.051 61.300 -0.003 0.000 1.374 282 I CB -0.407 37.598 38.000 0.008 0.000 1.057 282 I HN 0.552 nan 8.210 nan 0.000 0.413 283 Y N 1.013 121.285 120.300 -0.046 0.000 2.128 283 Y HA -0.346 4.204 4.550 -0.000 0.000 0.284 283 Y C 2.732 178.619 175.900 -0.022 0.000 1.154 283 Y CA 1.720 59.800 58.100 -0.034 0.000 1.149 283 Y CB -0.442 37.995 38.460 -0.038 0.000 0.976 283 Y HN 0.195 nan 8.280 nan 0.000 0.505 284 C N 0.238 119.586 119.300 0.080 0.000 2.425 284 C HA -0.160 4.300 4.460 0.000 0.000 0.277 284 C C 2.743 177.687 174.990 -0.077 0.000 1.280 284 C CA 1.468 60.503 59.018 0.029 0.000 1.744 284 C CB -1.282 26.503 27.740 0.074 0.000 1.989 284 C HN 0.593 nan 8.230 nan 0.000 0.491 285 R N 1.786 122.192 120.500 -0.156 0.000 2.073 285 R HA -0.097 4.243 4.340 0.000 0.000 0.234 285 R C 1.451 177.657 176.300 -0.156 0.000 1.134 285 R CA 2.005 57.967 56.100 -0.231 0.000 0.952 285 R CB -0.829 29.354 30.300 -0.195 0.000 0.850 285 R HN 0.412 nan 8.270 nan 0.000 0.433 286 D N -0.335 119.959 120.400 -0.178 0.000 2.348 286 D HA -0.042 4.598 4.640 0.000 0.000 0.216 286 D C 0.365 176.531 176.300 -0.223 0.000 0.970 286 D CA 0.832 54.721 54.000 -0.184 0.000 0.889 286 D CB 0.041 40.720 40.800 -0.201 0.000 0.912 286 D HN 0.362 nan 8.370 nan 0.000 0.524 287 N N -0.953 117.586 118.700 -0.269 0.000 2.160 287 N HA 0.119 4.859 4.740 0.000 0.000 0.226 287 N C 0.879 176.356 175.510 -0.055 0.000 1.256 287 N CA 0.398 53.311 53.050 -0.228 0.000 0.890 287 N CB 1.943 40.145 38.487 -0.475 0.000 1.116 287 N HN 0.071 nan 8.380 nan 0.000 0.517 288 G N 1.663 110.494 108.800 0.052 0.000 2.160 288 G HA2 -0.271 3.689 3.960 0.000 0.000 0.251 288 G HA3 -0.271 3.689 3.960 0.000 0.000 0.251 288 G C -0.057 174.910 174.900 0.111 0.000 1.008 288 G CA 0.049 45.248 45.100 0.165 0.000 0.724 288 G HN 0.260 nan 8.290 nan 0.000 0.514 289 L N 0.346 121.671 121.223 0.170 0.000 2.305 289 L HA 0.459 4.799 4.340 0.000 0.000 0.281 289 L C 1.206 178.165 176.870 0.148 0.000 1.085 289 L CA -0.824 54.087 54.840 0.118 0.000 0.813 289 L CB 0.966 43.106 42.059 0.134 0.000 1.157 289 L HN 0.083 nan 8.230 nan 0.000 0.436 290 L N 4.234 125.451 121.223 -0.010 0.000 2.426 290 L HA 0.185 4.525 4.340 0.000 0.000 0.271 290 L C -0.339 176.469 176.870 -0.103 0.000 1.169 290 L CA -0.224 54.582 54.840 -0.057 0.000 0.836 290 L CB 0.935 42.893 42.059 -0.168 0.000 1.112 290 L HN 0.391 nan 8.230 nan 0.000 0.465 291 L N 3.310 124.445 121.223 -0.146 0.000 2.377 291 L HA 0.333 4.673 4.340 0.000 0.000 0.270 291 L C -0.574 176.113 176.870 -0.304 0.000 0.991 291 L CA -0.264 54.480 54.840 -0.160 0.000 0.851 291 L CB 1.008 43.029 42.059 -0.063 0.000 1.218 291 L HN 0.462 nan 8.230 nan 0.000 0.420 292 H N 5.400 124.169 119.070 -0.500 0.000 2.562 292 H HA 0.534 5.090 4.556 -0.000 0.000 0.314 292 H C -0.775 174.440 175.328 -0.188 0.000 1.079 292 H CA -0.487 55.226 56.048 -0.559 0.000 1.349 292 H CB 0.716 29.831 29.762 -1.079 0.000 1.432 292 H HN 0.498 nan 8.280 nan 0.000 0.479 293 I N 5.889 126.117 120.570 -0.570 0.000 2.321 293 I HA 0.102 4.272 4.170 0.000 0.000 0.291 293 I C 0.252 176.195 176.117 -0.290 0.000 0.998 293 I CA -0.353 60.763 61.300 -0.307 0.000 1.227 293 I CB 0.771 38.591 38.000 -0.301 0.000 1.368 293 I HN 0.727 nan 8.210 nan 0.000 0.466 294 H N 7.580 126.559 119.070 -0.152 0.000 2.473 294 H HA 0.301 4.857 4.556 0.000 0.000 0.327 294 H C 0.410 175.689 175.328 -0.081 0.000 1.105 294 H CA -0.382 55.533 56.048 -0.221 0.000 1.280 294 H CB 1.407 31.082 29.762 -0.145 0.000 1.450 294 H HN 0.583 nan 8.280 nan 0.000 0.492 295 R N 3.103 123.386 120.500 -0.361 0.000 2.586 295 R HA 0.397 4.737 4.340 0.000 0.000 0.306 295 R C 0.160 176.467 176.300 0.012 0.000 1.079 295 R CA -0.412 55.668 56.100 -0.033 0.000 1.083 295 R CB 0.002 30.262 30.300 -0.067 0.000 1.306 295 R HN 0.392 nan 8.270 nan 0.000 0.567 296 A N 1.659 124.596 122.820 0.194 0.000 2.608 296 A HA -0.042 4.278 4.320 0.000 0.000 0.239 296 A C 0.979 178.563 177.584 0.000 0.000 1.018 296 A CA 1.190 53.328 52.037 0.169 0.000 0.766 296 A CB -0.283 18.790 19.000 0.121 0.000 0.928 296 A HN 0.873 nan 8.150 nan 0.000 0.512 297 M N 0.288 119.875 119.600 -0.022 0.000 2.979 297 M HA -0.317 4.163 4.480 0.000 0.000 0.202 297 M C 1.037 177.274 176.300 -0.105 0.000 0.602 297 M CA 1.983 57.230 55.300 -0.089 0.000 0.774 297 M CB -1.979 30.554 32.600 -0.112 0.000 2.769 297 M HN 1.286 nan 8.290 nan 0.000 0.294 298 H N -0.871 118.133 119.070 -0.110 0.000 2.387 298 H HA 0.212 4.768 4.556 -0.000 0.000 0.299 298 H C 1.738 177.035 175.328 -0.052 0.000 1.099 298 H CA 2.016 58.028 56.048 -0.060 0.000 1.315 298 H CB -0.532 29.233 29.762 0.006 0.000 1.380 298 H HN 0.492 nan 8.280 nan 0.000 0.513 299 A N 1.155 123.409 122.820 -0.944 0.000 2.121 299 A HA -0.016 4.304 4.320 0.000 0.000 0.218 299 A C 2.509 179.936 177.584 -0.262 0.000 1.154 299 A CA 1.067 52.736 52.037 -0.615 0.000 0.679 299 A CB -0.765 17.878 19.000 -0.595 0.000 0.795 299 A HN 0.362 nan 8.150 nan 0.000 0.458 300 V N -0.233 119.562 119.914 -0.199 0.000 2.392 300 V HA -0.270 3.850 4.120 0.000 0.000 0.249 300 V C 2.233 178.291 176.094 -0.059 0.000 1.059 300 V CA 2.251 64.489 62.300 -0.104 0.000 1.051 300 V CB -0.517 31.255 31.823 -0.085 0.000 0.658 300 V HN 0.620 nan 8.190 nan 0.000 0.455 301 I N 0.380 120.914 120.570 -0.060 0.000 2.927 301 I HA -0.016 4.154 4.170 0.000 0.000 0.268 301 I C 1.742 177.858 176.117 -0.003 0.000 1.153 301 I CA 1.098 62.386 61.300 -0.020 0.000 1.459 301 I CB -0.053 37.944 38.000 -0.005 0.000 1.149 301 I HN 0.458 nan 8.210 nan 0.000 0.443 302 D N -0.507 119.882 120.400 -0.019 0.000 2.433 302 D HA -0.033 4.607 4.640 0.000 0.000 0.211 302 D C 1.870 178.151 176.300 -0.030 0.000 1.114 302 D CA -0.008 53.989 54.000 -0.005 0.000 0.837 302 D CB -0.008 40.827 40.800 0.057 0.000 0.984 302 D HN -0.084 nan 8.370 nan 0.000 0.505 303 R N 0.284 120.759 120.500 -0.042 0.000 2.066 303 R HA 0.028 4.368 4.340 0.000 0.000 0.232 303 R C 0.461 176.777 176.300 0.027 0.000 1.131 303 R CA 1.193 57.276 56.100 -0.028 0.000 0.955 303 R CB -0.166 30.101 30.300 -0.056 0.000 0.851 303 R HN 0.075 nan 8.270 nan 0.000 0.432 304 Q N 0.381 120.211 119.800 0.050 0.000 2.261 304 Q HA 0.084 4.424 4.340 0.000 0.000 0.252 304 Q C 0.359 176.426 176.000 0.112 0.000 0.915 304 Q CA 0.010 55.861 55.803 0.080 0.000 0.915 304 Q CB 1.364 30.157 28.738 0.090 0.000 1.204 304 Q HN 0.230 nan 8.270 nan 0.000 0.421 305 R N 2.210 122.777 120.500 0.111 0.000 2.115 305 R HA -0.143 4.197 4.340 0.000 0.000 0.230 305 R C 1.313 177.686 176.300 0.123 0.000 1.111 305 R CA 1.707 57.882 56.100 0.124 0.000 0.976 305 R CB 0.283 30.645 30.300 0.104 0.000 0.870 305 R HN 0.657 nan 8.270 nan 0.000 0.445 306 N N -1.163 117.613 118.700 0.126 0.000 2.424 306 N HA -0.100 4.640 4.740 0.000 0.000 0.178 306 N C -0.313 175.321 175.510 0.206 0.000 1.060 306 N CA 0.677 53.809 53.050 0.137 0.000 0.901 306 N CB 0.100 38.657 38.487 0.117 0.000 0.979 306 N HN 0.266 nan 8.380 nan 0.000 0.451 307 H N -1.444 117.694 119.070 0.113 0.000 3.029 307 H HA 0.568 5.124 4.556 -0.000 0.000 0.358 307 H C 0.092 175.521 175.328 0.169 0.000 1.129 307 H CA 0.382 56.527 56.048 0.162 0.000 1.230 307 H CB 1.470 31.314 29.762 0.138 0.000 1.827 307 H HN 0.324 nan 8.280 nan 0.000 0.530 308 G N 2.450 111.176 108.800 -0.123 0.000 2.255 308 G HA2 -0.023 3.937 3.960 0.000 0.000 0.216 308 G HA3 -0.023 3.937 3.960 0.000 0.000 0.216 308 G C -1.519 173.374 174.900 -0.012 0.000 1.307 308 G CA -0.319 44.748 45.100 -0.056 0.000 1.162 308 G HN 0.648 nan 8.290 nan 0.000 0.494 309 I N 0.980 121.534 120.570 -0.027 0.000 2.499 309 I HA 0.339 4.509 4.170 0.000 0.000 0.288 309 I C 0.261 176.413 176.117 0.058 0.000 1.048 309 I CA -0.884 60.413 61.300 -0.006 0.000 1.062 309 I CB 1.981 39.933 38.000 -0.081 0.000 1.238 309 I HN 0.663 nan 8.210 nan 0.000 0.426 310 H N 4.774 123.855 119.070 0.018 0.000 2.871 310 H HA -0.021 4.535 4.556 0.000 0.000 0.355 310 H C 0.512 175.890 175.328 0.084 0.000 1.092 310 H CA 0.708 56.801 56.048 0.075 0.000 1.420 310 H CB 0.997 30.799 29.762 0.067 0.000 1.400 310 H HN 0.653 nan 8.280 nan 0.000 0.604 311 F N 5.322 125.010 119.950 -0.435 0.000 2.192 311 F HA -0.242 4.285 4.527 -0.000 0.000 0.301 311 F C 2.623 178.337 175.800 -0.144 0.000 1.079 311 F CA 1.858 59.689 58.000 -0.281 0.000 1.303 311 F CB -0.114 38.586 39.000 -0.500 0.000 1.024 311 F HN 0.681 nan 8.300 nan 0.000 0.494 312 R N -0.303 120.248 120.500 0.084 0.000 2.127 312 R HA -0.128 4.212 4.340 0.000 0.000 0.238 312 R C 1.800 178.064 176.300 -0.061 0.000 1.134 312 R CA 1.954 58.068 56.100 0.023 0.000 0.975 312 R CB -1.433 29.069 30.300 0.337 0.000 0.865 312 R HN 0.307 nan 8.270 nan 0.000 0.447 313 V N 1.952 121.866 119.914 0.000 0.000 2.379 313 V HA -0.152 3.968 4.120 0.000 0.000 0.245 313 V C 2.492 178.620 176.094 0.057 0.000 1.044 313 V CA 1.453 63.770 62.300 0.027 0.000 1.036 313 V CB -0.388 31.439 31.823 0.007 0.000 0.664 313 V HN 0.273 nan 8.190 nan 0.000 0.453 314 L N 0.204 121.414 121.223 -0.021 0.000 2.131 314 L HA -0.156 4.184 4.340 0.000 0.000 0.210 314 L C 2.661 179.440 176.870 -0.151 0.000 1.092 314 L CA 1.456 56.334 54.840 0.063 0.000 0.759 314 L CB -0.808 41.286 42.059 0.058 0.000 0.903 314 L HN 0.373 nan 8.230 nan 0.000 0.435 315 A N 0.168 122.623 122.820 -0.609 0.000 1.872 315 A HA -0.150 4.170 4.320 0.000 0.000 0.214 315 A C 2.355 179.828 177.584 -0.184 0.000 1.187 315 A CA 1.189 52.905 52.037 -0.535 0.000 0.614 315 A CB -0.249 18.329 19.000 -0.703 0.000 0.826 315 A HN 0.252 nan 8.150 nan 0.000 0.442 316 K N -0.123 120.260 120.400 -0.028 0.000 2.063 316 K HA -0.138 4.182 4.320 0.000 0.000 0.208 316 K C 2.308 178.957 176.600 0.081 0.000 1.048 316 K CA 1.239 57.638 56.287 0.186 0.000 0.928 316 K CB -0.366 32.277 32.500 0.239 0.000 0.713 316 K HN 0.439 nan 8.250 nan 0.000 0.442 317 A N 1.994 124.834 122.820 0.034 0.000 1.902 317 A HA -0.162 4.158 4.320 0.000 0.000 0.217 317 A C 2.079 179.630 177.584 -0.055 0.000 1.181 317 A CA 1.078 53.061 52.037 -0.091 0.000 0.623 317 A CB -0.601 18.297 19.000 -0.171 0.000 0.818 317 A HN 0.247 nan 8.150 nan 0.000 0.443 318 L N -0.292 120.928 121.223 -0.006 0.000 2.046 318 L HA -0.170 4.170 4.340 0.000 0.000 0.208 318 L C 2.500 179.231 176.870 -0.231 0.000 1.077 318 L CA 2.433 57.138 54.840 -0.226 0.000 0.747 318 L CB -0.868 40.780 42.059 -0.685 0.000 0.896 318 L HN 0.549 nan 8.230 nan 0.000 0.432 319 R N -0.590 119.762 120.500 -0.246 0.000 2.091 319 R HA -0.203 4.137 4.340 0.000 0.000 0.238 319 R C 2.343 178.482 176.300 -0.268 0.000 1.136 319 R CA 1.961 57.864 56.100 -0.330 0.000 0.959 319 R CB -0.128 29.824 30.300 -0.581 0.000 0.856 319 R HN 0.370 nan 8.270 nan 0.000 0.437 320 M N -0.947 118.510 119.600 -0.238 0.000 2.099 320 M HA -0.129 4.351 4.480 0.000 0.000 0.262 320 M C 2.521 178.720 176.300 -0.168 0.000 1.067 320 M CA 1.787 56.865 55.300 -0.369 0.000 1.124 320 M CB -0.284 31.838 32.600 -0.797 0.000 1.353 320 M HN 0.143 nan 8.290 nan 0.000 0.410 321 S N -0.352 115.295 115.700 -0.089 0.000 2.356 321 S HA 0.057 4.527 4.470 0.000 0.000 0.223 321 S C 0.842 175.463 174.600 0.036 0.000 1.032 321 S CA 1.346 59.587 58.200 0.068 0.000 1.005 321 S CB -0.355 62.971 63.200 0.209 0.000 0.867 321 S HN 0.668 nan 8.310 nan 0.000 0.449 322 G N -1.600 107.171 108.800 -0.047 0.000 2.957 322 G HA2 0.424 4.384 3.960 0.000 0.000 0.636 322 G HA3 0.424 4.384 3.960 0.000 0.000 0.636 322 G C -0.380 174.452 174.900 -0.113 0.000 1.401 322 G CA -0.427 44.626 45.100 -0.078 0.000 0.941 322 G HN 0.984 nan 8.290 nan 0.000 0.610 323 G N 0.627 109.340 108.800 -0.145 0.000 2.752 323 G HA2 0.585 4.545 3.960 0.000 0.000 0.298 323 G HA3 0.585 4.545 3.960 0.000 0.000 0.298 323 G C -0.091 174.732 174.900 -0.128 0.000 1.434 323 G CA 0.110 45.116 45.100 -0.155 0.000 1.004 323 G HN 0.336 nan 8.290 nan 0.000 0.560 324 D N -0.094 120.242 120.400 -0.106 0.000 2.183 324 D HA 0.055 4.695 4.640 0.000 0.000 0.205 324 D C 0.475 176.834 176.300 0.098 0.000 0.962 324 D CA 1.170 55.153 54.000 -0.029 0.000 0.849 324 D CB 0.243 41.015 40.800 -0.046 0.000 0.978 324 D HN 0.579 nan 8.370 nan 0.000 0.488 325 H N -0.936 118.008 119.070 -0.210 0.000 2.679 325 H HA 0.553 5.109 4.556 0.000 0.000 0.367 325 H C -1.047 174.090 175.328 -0.317 0.000 1.162 325 H CA -1.086 54.813 56.048 -0.248 0.000 1.181 325 H CB 2.667 32.257 29.762 -0.286 0.000 1.693 325 H HN -0.119 nan 8.280 nan 0.000 0.538 326 L N 1.583 122.735 121.223 -0.119 0.000 2.482 326 L HA 0.219 4.559 4.340 0.000 0.000 0.263 326 L C -0.899 175.953 176.870 -0.030 0.000 0.957 326 L CA -0.395 54.372 54.840 -0.123 0.000 0.836 326 L CB 1.681 43.672 42.059 -0.112 0.000 1.324 326 L HN 0.709 nan 8.230 nan 0.000 0.406 327 H N 2.386 121.336 119.070 -0.200 0.000 2.928 327 H HA 0.195 4.751 4.556 0.000 0.000 0.338 327 H C 0.243 175.484 175.328 -0.145 0.000 1.047 327 H CA 0.800 56.730 56.048 -0.196 0.000 1.435 327 H CB 1.047 30.626 29.762 -0.305 0.000 1.428 327 H HN 0.767 nan 8.280 nan 0.000 0.590 328 S N 1.682 117.380 115.700 -0.005 0.000 2.666 328 S HA 0.303 4.773 4.470 0.000 0.000 0.239 328 S C 0.958 175.683 174.600 0.208 0.000 1.031 328 S CA 0.051 58.390 58.200 0.230 0.000 1.015 328 S CB 1.080 64.493 63.200 0.355 0.000 0.981 328 S HN 1.088 nan 8.310 nan 0.000 0.547 329 G N 1.348 110.148 108.800 -0.001 0.000 2.756 329 G HA2 -0.106 3.854 3.960 0.000 0.000 0.678 329 G HA3 -0.106 3.854 3.960 0.000 0.000 0.678 329 G C 0.285 175.233 174.900 0.080 0.000 1.349 329 G CA 0.159 45.274 45.100 0.026 0.000 0.847 329 G HN 0.991 nan 8.290 nan 0.000 0.548 330 T N -3.234 111.348 114.554 0.046 0.000 2.959 330 T HA 0.453 4.803 4.350 0.000 0.000 0.254 330 T C 1.839 176.610 174.700 0.117 0.000 1.003 330 T CA 1.331 63.474 62.100 0.073 0.000 0.950 330 T CB 0.445 69.239 68.868 -0.124 0.000 1.090 330 T HN 2.286 nan 8.240 nan 0.000 0.503 331 V N 0.848 120.800 119.914 0.062 0.000 0.481 331 V HA -0.337 3.783 4.120 0.000 0.000 0.092 331 V C 2.080 178.183 176.094 0.015 0.000 2.400 331 V CA 2.015 64.331 62.300 0.027 0.000 3.646 331 V CB -1.975 29.842 31.823 -0.010 0.000 0.927 331 V HN 0.712 nan 8.190 nan 0.000 0.973 332 V N -1.118 118.779 119.914 -0.028 0.000 3.650 332 V HA 0.667 4.787 4.120 0.000 0.000 0.271 332 V C 1.271 177.275 176.094 -0.151 0.000 1.281 332 V CA 1.351 63.623 62.300 -0.046 0.000 1.120 332 V CB -0.060 31.747 31.823 -0.027 0.000 0.856 332 V HN 0.921 nan 8.190 nan 0.000 0.443 333 G N 1.361 110.015 108.800 -0.244 0.000 2.574 333 G HA2 0.275 4.235 3.960 0.000 0.000 0.248 333 G HA3 0.275 4.235 3.960 0.000 0.000 0.248 333 G C 0.748 175.340 174.900 -0.514 0.000 1.422 333 G CA 0.049 44.909 45.100 -0.400 0.000 1.051 333 G HN 0.480 nan 8.290 nan 0.000 0.560 334 K N -1.198 118.675 120.400 -0.878 0.000 2.366 334 K HA 0.155 4.475 4.320 0.000 0.000 0.198 334 K C 0.134 176.534 176.600 -0.334 0.000 1.044 334 K CA 0.387 56.142 56.287 -0.888 0.000 0.973 334 K CB -0.221 31.747 32.500 -0.887 0.000 0.767 334 K HN 0.169 nan 8.250 nan 0.000 0.475 335 L N 1.607 122.690 121.223 -0.234 0.000 2.330 335 L HA 0.324 4.664 4.340 0.000 0.000 0.271 335 L C -0.099 176.733 176.870 -0.063 0.000 1.013 335 L CA -0.962 53.802 54.840 -0.127 0.000 0.816 335 L CB 1.804 43.805 42.059 -0.097 0.000 1.287 335 L HN 0.075 nan 8.230 nan 0.000 0.435 336 E N 0.566 120.747 120.200 -0.033 0.000 2.383 336 E HA 0.505 4.855 4.350 0.000 0.000 0.264 336 E C -0.365 176.264 176.600 0.047 0.000 1.050 336 E CA -0.046 56.364 56.400 0.016 0.000 0.896 336 E CB 0.814 30.523 29.700 0.014 0.000 0.982 336 E HN 0.752 nan 8.360 nan 0.000 0.424 337 G N 4.001 112.847 108.800 0.076 0.000 1.974 337 G HA2 -0.034 3.926 3.960 0.000 0.000 0.303 337 G HA3 -0.034 3.926 3.960 0.000 0.000 0.303 337 G C -1.028 173.926 174.900 0.089 0.000 2.080 337 G CA -0.741 44.429 45.100 0.116 0.000 0.896 337 G HN 0.472 nan 8.290 nan 0.000 0.514 338 E N 2.217 122.479 120.200 0.104 0.000 2.392 338 E HA 0.131 4.481 4.350 0.000 0.000 0.264 338 E C 1.487 178.095 176.600 0.012 0.000 1.024 338 E CA -0.537 55.903 56.400 0.067 0.000 0.903 338 E CB 0.979 30.730 29.700 0.086 0.000 0.963 338 E HN 0.570 nan 8.360 nan 0.000 0.432 339 R N 3.040 123.529 120.500 -0.018 0.000 2.115 339 R HA -0.201 4.139 4.340 0.000 0.000 0.239 339 R C 1.509 177.745 176.300 -0.108 0.000 1.133 339 R CA 1.916 57.970 56.100 -0.078 0.000 0.935 339 R CB 0.046 30.309 30.300 -0.062 0.000 0.853 339 R HN 0.518 nan 8.270 nan 0.000 0.433 340 E N 0.023 120.186 120.200 -0.062 0.000 2.072 340 E HA -0.115 4.235 4.350 0.000 0.000 0.191 340 E C 2.171 178.729 176.600 -0.069 0.000 0.985 340 E CA 0.998 57.359 56.400 -0.065 0.000 0.801 340 E CB -0.364 29.315 29.700 -0.034 0.000 0.750 340 E HN 0.209 nan 8.360 nan 0.000 0.452 341 V N 1.567 121.473 119.914 -0.012 0.000 2.282 341 V HA -0.283 3.837 4.120 0.000 0.000 0.249 341 V C 2.361 178.354 176.094 -0.168 0.000 1.057 341 V CA 2.323 64.660 62.300 0.062 0.000 1.032 341 V CB -0.867 31.103 31.823 0.246 0.000 0.645 341 V HN 0.300 nan 8.190 nan 0.000 0.447 342 T N 0.040 114.380 114.554 -0.356 0.000 2.770 342 T HA -0.060 4.290 4.350 0.000 0.000 0.263 342 T C 1.888 176.132 174.700 -0.761 0.000 1.039 342 T CA 1.331 62.894 62.100 -0.896 0.000 1.142 342 T CB -0.270 68.346 68.868 -0.420 0.000 0.868 342 T HN 0.291 nan 8.240 nan 0.000 0.435 343 L N 0.775 121.755 121.223 -0.406 0.000 2.079 343 L HA -0.067 4.273 4.340 0.000 0.000 0.210 343 L C 2.953 179.708 176.870 -0.191 0.000 1.081 343 L CA 1.375 56.048 54.840 -0.278 0.000 0.752 343 L CB -1.001 40.941 42.059 -0.194 0.000 0.896 343 L HN 0.367 nan 8.230 nan 0.000 0.433 344 G N 0.855 109.557 108.800 -0.164 0.000 2.433 344 G HA2 -0.315 3.645 3.960 0.000 0.000 0.216 344 G HA3 -0.315 3.645 3.960 0.000 0.000 0.216 344 G C 1.304 176.249 174.900 0.075 0.000 1.186 344 G CA 0.994 46.078 45.100 -0.027 0.000 0.779 344 G HN 0.484 nan 8.290 nan 0.000 0.543 345 F N 0.683 120.720 119.950 0.146 0.000 2.456 345 F HA 0.257 4.784 4.527 0.000 0.000 0.298 345 F C 2.168 178.061 175.800 0.155 0.000 1.104 345 F CA -0.049 58.055 58.000 0.173 0.000 1.435 345 F CB -0.859 38.289 39.000 0.247 0.000 1.078 345 F HN -0.013 nan 8.300 nan 0.000 0.546 346 V N 1.475 121.452 119.914 0.104 0.000 2.295 346 V HA -0.276 3.844 4.120 0.000 0.000 0.246 346 V C 2.175 178.348 176.094 0.131 0.000 1.049 346 V CA 2.391 64.784 62.300 0.155 0.000 1.024 346 V CB -0.700 31.156 31.823 0.056 0.000 0.648 346 V HN 0.246 nan 8.190 nan 0.000 0.447 347 D N 0.035 120.490 120.400 0.090 0.000 2.117 347 D HA -0.132 4.508 4.640 0.000 0.000 0.197 347 D C 2.109 178.503 176.300 0.157 0.000 0.987 347 D CA 1.192 55.253 54.000 0.102 0.000 0.829 347 D CB -0.308 40.541 40.800 0.082 0.000 0.961 347 D HN 0.335 nan 8.370 nan 0.000 0.460 348 L N -0.159 121.194 121.223 0.217 0.000 2.191 348 L HA -0.122 4.218 4.340 0.000 0.000 0.212 348 L C 2.443 179.433 176.870 0.201 0.000 1.103 348 L CA 0.736 55.770 54.840 0.324 0.000 0.769 348 L CB -0.232 42.032 42.059 0.342 0.000 0.908 348 L HN 0.056 nan 8.230 nan 0.000 0.438 349 M N -1.466 118.196 119.600 0.104 0.000 2.236 349 M HA -0.090 4.390 4.480 0.000 0.000 0.266 349 M C 2.268 178.478 176.300 -0.151 0.000 1.070 349 M CA 1.509 56.777 55.300 -0.054 0.000 1.137 349 M CB -0.036 32.599 32.600 0.059 0.000 1.378 349 M HN 0.103 nan 8.290 nan 0.000 0.426 350 R N -0.490 119.982 120.500 -0.047 0.000 2.146 350 R HA 0.096 4.436 4.340 0.000 0.000 0.206 350 R C -0.023 176.253 176.300 -0.040 0.000 1.049 350 R CA 0.353 56.427 56.100 -0.044 0.000 1.029 350 R CB 0.224 30.537 30.300 0.022 0.000 0.949 350 R HN 0.254 nan 8.270 nan 0.000 0.471 351 D N 0.115 120.528 120.400 0.021 0.000 2.388 351 D HA 0.010 4.650 4.640 0.000 0.000 0.254 351 D C 0.284 176.679 176.300 0.158 0.000 1.111 351 D CA -0.077 53.980 54.000 0.096 0.000 0.993 351 D CB 1.182 42.068 40.800 0.143 0.000 1.118 351 D HN -0.110 nan 8.370 nan 0.000 0.502 352 D N -1.226 119.300 120.400 0.209 0.000 2.271 352 D HA -0.070 4.570 4.640 0.000 0.000 0.206 352 D C -0.691 175.862 176.300 0.422 0.000 0.967 352 D CA 0.513 54.690 54.000 0.295 0.000 0.867 352 D CB 0.278 41.205 40.800 0.211 0.000 0.960 352 D HN 0.303 nan 8.370 nan 0.000 0.509 353 Y N -0.112 120.308 120.300 0.200 0.000 2.330 353 Y HA 0.433 4.983 4.550 -0.000 0.000 0.324 353 Y C -1.727 174.249 175.900 0.125 0.000 1.093 353 Y CA -0.945 57.238 58.100 0.139 0.000 1.103 353 Y CB 1.552 40.063 38.460 0.086 0.000 1.183 353 Y HN -0.325 nan 8.280 nan 0.000 0.433 354 V N 5.965 125.773 119.914 -0.175 0.000 2.443 354 V HA 0.326 4.446 4.120 0.000 0.000 0.293 354 V C -0.408 175.578 176.094 -0.180 0.000 1.021 354 V CA -1.014 61.252 62.300 -0.057 0.000 0.848 354 V CB 1.445 33.301 31.823 0.055 0.000 0.998 354 V HN 0.676 nan 8.190 nan 0.000 0.424 355 E N 2.931 123.097 120.200 -0.057 0.000 2.383 355 E HA 0.115 4.465 4.350 0.000 0.000 0.264 355 E C 0.125 176.713 176.600 -0.020 0.000 1.050 355 E CA -0.421 55.959 56.400 -0.033 0.000 0.896 355 E CB 1.136 30.875 29.700 0.064 0.000 0.982 355 E HN 0.558 nan 8.360 nan 0.000 0.424 356 K N 2.232 122.623 120.400 -0.015 0.000 2.543 356 K HA -0.158 4.162 4.320 0.000 0.000 0.279 356 K C -0.604 175.978 176.600 -0.030 0.000 1.001 356 K CA 0.771 57.050 56.287 -0.014 0.000 1.088 356 K CB 0.282 32.777 32.500 -0.008 0.000 0.863 356 K HN 0.333 nan 8.250 nan 0.000 0.488 357 D N 4.042 124.410 120.400 -0.054 0.000 2.351 357 D HA 0.148 4.788 4.640 0.000 0.000 0.235 357 D C 0.279 176.512 176.300 -0.112 0.000 1.331 357 D CA -0.486 53.476 54.000 -0.064 0.000 0.959 357 D CB 0.625 41.406 40.800 -0.032 0.000 1.432 357 D HN 0.486 nan 8.370 nan 0.000 0.544 358 R N 0.799 121.200 120.500 -0.166 0.000 2.152 358 R HA -0.063 4.277 4.340 0.000 0.000 0.232 358 R C 1.817 178.012 176.300 -0.175 0.000 1.117 358 R CA 1.152 57.097 56.100 -0.259 0.000 0.981 358 R CB -0.538 29.582 30.300 -0.300 0.000 0.870 358 R HN 0.502 nan 8.270 nan 0.000 0.451 359 S N 0.035 115.669 115.700 -0.109 0.000 2.507 359 S HA -0.054 4.416 4.470 0.000 0.000 0.235 359 S C 1.515 176.081 174.600 -0.057 0.000 0.988 359 S CA 0.692 58.849 58.200 -0.072 0.000 0.944 359 S CB 0.006 63.174 63.200 -0.053 0.000 0.762 359 S HN 0.232 nan 8.310 nan 0.000 0.526 360 R N -0.115 120.350 120.500 -0.059 0.000 2.543 360 R HA 0.358 4.698 4.340 0.000 0.000 0.323 360 R C 1.210 177.498 176.300 -0.019 0.000 1.002 360 R CA 0.366 56.444 56.100 -0.036 0.000 1.106 360 R CB 0.513 30.794 30.300 -0.031 0.000 1.280 360 R HN 0.472 nan 8.270 nan 0.000 0.549 361 G N 1.395 110.163 108.800 -0.054 0.000 2.148 361 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 361 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 361 G C 0.111 175.055 174.900 0.072 0.000 0.981 361 G CA -0.092 44.998 45.100 -0.016 0.000 0.670 361 G HN 0.267 nan 8.290 nan 0.000 0.528 362 I N 0.836 121.408 120.570 0.003 0.000 2.281 362 I HA 0.323 4.493 4.170 0.000 0.000 0.293 362 I C 1.257 177.365 176.117 -0.015 0.000 1.085 362 I CA -0.842 60.494 61.300 0.059 0.000 1.257 362 I CB 0.420 38.444 38.000 0.040 0.000 1.430 362 I HN 0.068 nan 8.210 nan 0.000 0.489 363 Y N 5.231 125.426 120.300 -0.175 0.000 2.475 363 Y HA 0.178 4.728 4.550 0.000 0.000 0.289 363 Y C 0.249 175.818 175.900 -0.551 0.000 1.121 363 Y CA 0.464 58.330 58.100 -0.390 0.000 1.257 363 Y CB 0.040 38.139 38.460 -0.601 0.000 1.026 363 Y HN 0.299 nan 8.280 nan 0.000 0.555 364 F N -1.727 118.324 119.950 0.168 0.000 2.576 364 F HA 0.370 4.897 4.527 0.000 0.000 0.313 364 F C 0.293 176.075 175.800 -0.030 0.000 1.078 364 F CA -1.728 56.313 58.000 0.069 0.000 0.921 364 F CB 0.954 39.987 39.000 0.054 0.000 1.232 364 F HN -0.505 nan 8.300 nan 0.000 0.459 365 T N 1.979 116.607 114.554 0.122 0.000 2.867 365 T HA 0.144 4.494 4.350 0.000 0.000 0.297 365 T C -0.324 174.267 174.700 -0.181 0.000 0.989 365 T CA 0.179 62.230 62.100 -0.083 0.000 1.159 365 T CB 0.250 69.059 68.868 -0.097 0.000 0.928 365 T HN 0.427 nan 8.240 nan 0.000 0.538 366 Q N 3.026 122.639 119.800 -0.311 0.000 2.333 366 Q HA 0.328 4.668 4.340 0.000 0.000 0.265 366 Q C -1.264 174.414 176.000 -0.537 0.000 0.989 366 Q CA -0.665 54.889 55.803 -0.415 0.000 0.842 366 Q CB 1.190 29.699 28.738 -0.382 0.000 1.262 366 Q HN 0.468 nan 8.270 nan 0.000 0.451 367 D N 4.050 124.179 120.400 -0.452 0.000 2.392 367 D HA 0.249 4.889 4.640 0.000 0.000 0.228 367 D C -1.108 175.083 176.300 -0.181 0.000 1.074 367 D CA -0.246 53.651 54.000 -0.171 0.000 0.838 367 D CB 0.370 41.197 40.800 0.047 0.000 1.067 367 D HN 0.476 nan 8.370 nan 0.000 0.511 371 M N 3.876 123.549 119.600 0.121 0.000 2.260 371 M HA 0.177 4.657 4.480 0.000 0.000 0.348 371 M C -2.622 173.651 176.300 -0.044 0.000 1.342 371 M CA -0.698 54.633 55.300 0.052 0.000 1.040 371 M CB 0.230 32.893 32.600 0.104 0.000 1.810 371 M HN -0.149 nan 8.290 nan 0.000 0.453 372 P HA 0.093 nan 4.420 nan 0.000 0.267 372 P C -0.481 176.717 177.300 -0.170 0.000 1.200 372 P CA -0.021 63.030 63.100 -0.082 0.000 0.772 372 P CB 0.354 32.018 31.700 -0.060 0.000 0.855 373 G N 1.048 109.768 108.800 -0.133 0.000 2.476 373 G HA2 0.425 4.385 3.960 0.000 0.000 0.269 373 G HA3 0.425 4.385 3.960 0.000 0.000 0.269 373 G C -0.801 174.018 174.900 -0.134 0.000 1.195 373 G CA -0.386 44.611 45.100 -0.171 0.000 0.843 373 G HN 0.356 nan 8.290 nan 0.000 0.545 374 V N 2.969 122.787 119.914 -0.159 0.000 2.394 374 V HA 0.250 4.370 4.120 0.000 0.000 0.282 374 V C 0.433 176.489 176.094 -0.062 0.000 1.031 374 V CA -0.731 61.502 62.300 -0.113 0.000 0.881 374 V CB 1.381 33.106 31.823 -0.163 0.000 0.982 374 V HN 0.824 nan 8.190 nan 0.000 0.451 375 M N 10.039 129.616 119.600 -0.038 0.000 2.307 375 M HA 0.257 4.737 4.480 0.000 0.000 0.346 375 M C -2.279 173.946 176.300 -0.126 0.000 1.552 375 M CA -1.072 54.177 55.300 -0.084 0.000 1.116 375 M CB 0.463 32.970 32.600 -0.156 0.000 1.889 375 M HN 0.347 nan 8.290 nan 0.000 0.460 376 P HA 0.142 nan 4.420 nan 0.000 0.275 376 P C -1.291 175.843 177.300 -0.277 0.000 1.227 376 P CA -0.248 62.794 63.100 -0.097 0.000 0.781 376 P CB 0.681 32.405 31.700 0.040 0.000 0.906 377 V N 2.774 122.497 119.914 -0.318 0.000 2.407 377 V HA 0.520 4.640 4.120 0.000 0.000 0.291 377 V C 0.370 176.141 176.094 -0.538 0.000 1.018 377 V CA -0.857 61.174 62.300 -0.447 0.000 0.842 377 V CB 1.333 32.885 31.823 -0.452 0.000 0.996 377 V HN 0.680 nan 8.190 nan 0.000 0.426 378 A N 3.789 126.237 122.820 -0.620 0.000 2.252 378 A HA 0.811 5.131 4.320 0.000 0.000 0.309 378 A C 0.056 177.360 177.584 -0.466 0.000 1.285 378 A CA -0.220 51.469 52.037 -0.580 0.000 0.900 378 A CB 0.923 19.443 19.000 -0.800 0.000 1.157 378 A HN 0.866 nan 8.150 nan 0.000 0.536 379 S N 1.803 117.290 115.700 -0.355 0.000 2.533 379 S HA 0.757 5.227 4.470 0.000 0.000 0.271 379 S C -0.510 173.970 174.600 -0.200 0.000 1.143 379 S CA 0.374 58.398 58.200 -0.293 0.000 0.891 379 S CB 1.315 64.394 63.200 -0.201 0.000 1.105 379 S HN 2.563 nan 8.310 nan 0.000 0.468 380 G N 1.807 110.472 108.800 -0.225 0.000 3.071 380 G HA2 0.447 4.407 3.960 0.000 0.000 0.620 380 G HA3 0.447 4.407 3.960 0.000 0.000 0.620 380 G C 0.799 175.518 174.900 -0.301 0.000 1.204 380 G CA 0.236 45.218 45.100 -0.198 0.000 1.200 380 G HN 2.134 nan 8.290 nan 0.000 0.530 381 G N 0.360 109.003 108.800 -0.262 0.000 2.221 381 G HA2 -0.014 3.946 3.960 0.000 0.000 0.265 381 G HA3 -0.014 3.946 3.960 0.000 0.000 0.265 381 G C 0.580 175.386 174.900 -0.157 0.000 1.041 381 G CA 1.084 46.006 45.100 -0.296 0.000 0.807 381 G HN 2.246 nan 8.290 nan 0.000 0.502 382 I N -2.271 118.204 120.570 -0.158 0.000 2.607 382 I HA 0.958 5.128 4.170 0.000 0.000 0.305 382 I C 0.237 176.542 176.117 0.315 0.000 0.995 382 I CA -1.419 59.864 61.300 -0.029 0.000 1.148 382 I CB 1.713 39.537 38.000 -0.293 0.000 1.323 382 I HN 0.327 nan 8.210 nan 0.000 0.461 383 H N 1.464 120.915 119.070 0.635 0.000 2.959 383 H HA 0.482 5.037 4.556 -0.000 0.000 0.296 383 H C 0.668 176.159 175.328 0.271 0.000 1.421 383 H CA -0.397 55.817 56.048 0.276 0.000 1.206 383 H CB 0.507 30.143 29.762 -0.210 0.000 1.891 383 H HN 0.351 nan 8.280 nan 0.000 0.573 384 V N -2.778 117.303 119.914 0.278 0.000 2.380 384 V HA -0.240 3.880 4.120 0.000 0.000 0.251 384 V C 1.418 177.528 176.094 0.026 0.000 1.063 384 V CA 1.830 64.135 62.300 0.009 0.000 1.055 384 V CB -1.289 30.449 31.823 -0.142 0.000 0.657 384 V HN 0.779 nan 8.190 nan 0.000 0.455 385 W N -0.177 121.275 121.300 0.254 0.000 2.421 385 W HA -0.007 4.653 4.660 0.000 0.000 0.270 385 W C 2.640 179.129 176.519 -0.049 0.000 1.233 385 W CA 1.231 58.624 57.345 0.079 0.000 1.226 385 W CB -0.496 29.038 29.460 0.125 0.000 1.121 385 W HN 0.363 nan 8.180 nan 0.000 0.579 386 H N -0.864 118.328 119.070 0.203 0.000 2.529 386 H HA -0.023 4.533 4.556 0.000 0.000 0.277 386 H C 1.918 177.343 175.328 0.162 0.000 0.999 386 H CA 1.150 57.275 56.048 0.128 0.000 1.256 386 H CB -0.448 29.335 29.762 0.035 0.000 1.402 386 H HN 0.177 nan 8.280 nan 0.000 0.566 387 M N 1.553 121.312 119.600 0.265 0.000 2.082 387 M HA -0.094 4.386 4.480 0.000 0.000 0.258 387 M C -0.968 175.433 176.300 0.167 0.000 1.069 387 M CA 1.703 57.129 55.300 0.211 0.000 1.102 387 M CB -0.922 31.738 32.600 0.100 0.000 1.336 387 M HN 0.061 nan 8.290 nan 0.000 0.404 388 P HA -0.070 nan 4.420 nan 0.000 0.215 388 P C 1.140 178.514 177.300 0.122 0.000 1.153 388 P CA 2.219 65.389 63.100 0.115 0.000 0.853 388 P CB -0.393 31.375 31.700 0.112 0.000 0.788 389 A N -0.636 122.273 122.820 0.150 0.000 1.902 389 A HA -0.151 4.169 4.320 0.000 0.000 0.217 389 A C 2.244 179.906 177.584 0.131 0.000 1.181 389 A CA 1.405 53.518 52.037 0.127 0.000 0.623 389 A CB -1.655 17.436 19.000 0.151 0.000 0.818 389 A HN 0.104 nan 8.150 nan 0.000 0.443 390 L N -0.596 120.745 121.223 0.196 0.000 2.017 390 L HA -0.160 4.180 4.340 0.000 0.000 0.208 390 L C 2.527 179.566 176.870 0.282 0.000 1.073 390 L CA 1.157 56.168 54.840 0.286 0.000 0.745 390 L CB -0.639 41.575 42.059 0.259 0.000 0.894 390 L HN 0.237 nan 8.230 nan 0.000 0.432 391 V N -0.350 119.677 119.914 0.187 0.000 2.343 391 V HA -0.269 3.851 4.120 0.000 0.000 0.247 391 V C 2.596 178.752 176.094 0.102 0.000 1.051 391 V CA 1.822 64.208 62.300 0.143 0.000 1.036 391 V CB -0.543 31.342 31.823 0.103 0.000 0.654 391 V HN 0.490 nan 8.190 nan 0.000 0.451 392 E N 0.272 120.516 120.200 0.073 0.000 2.051 392 E HA -0.203 4.147 4.350 0.000 0.000 0.192 392 E C 2.180 178.760 176.600 -0.032 0.000 0.991 392 E CA 1.689 58.104 56.400 0.025 0.000 0.799 392 E CB -0.132 29.581 29.700 0.023 0.000 0.748 392 E HN 0.607 nan 8.360 nan 0.000 0.449 393 I N -0.311 120.205 120.570 -0.089 0.000 2.163 393 I HA -0.256 3.914 4.170 0.000 0.000 0.240 393 I C 2.110 177.992 176.117 -0.392 0.000 1.081 393 I CA 1.195 62.299 61.300 -0.328 0.000 1.353 393 I CB -0.232 37.425 38.000 -0.570 0.000 1.054 393 I HN 0.037 nan 8.210 nan 0.000 0.407 394 F N 0.315 120.259 119.950 -0.010 0.000 2.530 394 F HA 0.299 4.826 4.527 0.000 0.000 0.292 394 F C 1.647 177.447 175.800 -0.001 0.000 1.109 394 F CA 0.642 58.634 58.000 -0.013 0.000 1.450 394 F CB -0.745 38.243 39.000 -0.019 0.000 1.114 394 F HN 0.170 nan 8.300 nan 0.000 0.560 395 G N 0.695 109.586 108.800 0.153 0.000 2.645 395 G HA2 -0.290 3.670 3.960 0.000 0.000 0.239 395 G HA3 -0.290 3.670 3.960 0.000 0.000 0.239 395 G C 0.233 175.201 174.900 0.114 0.000 1.331 395 G CA 0.141 45.304 45.100 0.105 0.000 0.890 395 G HN 0.158 nan 8.290 nan 0.000 0.572 396 D N 0.509 120.959 120.400 0.083 0.000 2.234 396 D HA 0.078 4.718 4.640 0.000 0.000 0.205 396 D C 0.914 177.252 176.300 0.063 0.000 0.962 396 D CA 1.109 55.152 54.000 0.071 0.000 0.855 396 D CB -0.085 40.754 40.800 0.066 0.000 0.951 396 D HN 0.360 nan 8.370 nan 0.000 0.500 397 D N 0.833 121.274 120.400 0.069 0.000 2.619 397 D HA 0.456 5.096 4.640 0.000 0.000 0.224 397 D C -0.340 175.975 176.300 0.026 0.000 1.133 397 D CA 0.124 54.153 54.000 0.048 0.000 1.017 397 D CB 0.117 40.949 40.800 0.053 0.000 1.077 397 D HN 0.019 nan 8.370 nan 0.000 0.503 398 A N 0.179 122.989 122.820 -0.017 0.000 2.612 398 A HA 0.530 4.850 4.320 0.000 0.000 0.293 398 A C -1.170 176.333 177.584 -0.136 0.000 1.075 398 A CA -0.770 51.196 52.037 -0.118 0.000 0.680 398 A CB 1.508 20.410 19.000 -0.162 0.000 1.279 398 A HN 0.377 nan 8.150 nan 0.000 0.411 399 C N 1.903 121.071 119.300 -0.221 0.000 2.351 399 C HA 0.790 5.250 4.460 0.000 0.000 0.326 399 C C -0.794 174.078 174.990 -0.197 0.000 1.272 399 C CA -0.592 58.348 59.018 -0.129 0.000 1.650 399 C CB -0.886 26.792 27.740 -0.105 0.000 2.257 399 C HN 0.667 nan 8.230 nan 0.000 0.505 400 L N 6.455 127.618 121.223 -0.100 0.000 2.287 400 L HA 0.518 4.858 4.340 0.000 0.000 0.287 400 L C -0.147 176.614 176.870 -0.181 0.000 1.022 400 L CA -0.155 54.571 54.840 -0.190 0.000 0.814 400 L CB 1.164 43.219 42.059 -0.006 0.000 1.217 400 L HN 0.645 nan 8.230 nan 0.000 0.420 401 Q N 3.473 123.014 119.800 -0.432 0.000 2.316 401 Q HA 0.546 4.886 4.340 0.000 0.000 0.264 401 Q C -1.492 174.163 176.000 -0.576 0.000 0.987 401 Q CA -0.459 55.166 55.803 -0.297 0.000 0.852 401 Q CB 2.533 31.164 28.738 -0.178 0.000 1.287 401 Q HN 0.427 nan 8.270 nan 0.000 0.448 402 F N 0.848 120.775 119.950 -0.038 0.000 2.532 402 F HA 0.347 4.874 4.527 -0.000 0.000 0.365 402 F C 0.866 176.650 175.800 -0.027 0.000 1.112 402 F CA -0.683 57.292 58.000 -0.041 0.000 1.082 402 F CB 1.294 40.276 39.000 -0.031 0.000 1.319 402 F HN 0.752 nan 8.300 nan 0.000 0.457 403 G N 1.546 110.391 108.800 0.075 0.000 2.624 403 G HA2 0.061 4.021 3.960 0.000 0.000 0.216 403 G HA3 0.061 4.021 3.960 0.000 0.000 0.216 403 G C 1.775 176.729 174.900 0.089 0.000 1.274 403 G CA 0.619 45.758 45.100 0.065 0.000 0.856 403 G HN 0.736 nan 8.290 nan 0.000 0.555 404 G N 0.802 109.644 108.800 0.070 0.000 2.469 404 G HA2 -0.013 3.947 3.960 0.000 0.000 0.219 404 G HA3 -0.013 3.947 3.960 0.000 0.000 0.219 404 G C 1.720 176.670 174.900 0.084 0.000 1.150 404 G CA 1.430 46.589 45.100 0.097 0.000 0.763 404 G HN 0.743 nan 8.290 nan 0.000 0.561 405 G N -0.900 107.883 108.800 -0.028 0.000 2.653 405 G HA2 0.119 4.079 3.960 0.000 0.000 0.212 405 G HA3 0.119 4.079 3.960 0.000 0.000 0.212 405 G C 1.420 176.409 174.900 0.148 0.000 1.138 405 G CA 1.640 46.633 45.100 -0.178 0.000 0.782 405 G HN 0.443 nan 8.290 nan 0.000 0.535 406 T N -0.065 114.619 114.554 0.216 0.000 3.182 406 T HA 0.105 4.455 4.350 0.000 0.000 0.244 406 T C 1.956 176.793 174.700 0.229 0.000 0.981 406 T CA -0.157 62.068 62.100 0.209 0.000 1.182 406 T CB -0.021 68.921 68.868 0.123 0.000 1.043 406 T HN 0.061 nan 8.240 nan 0.000 0.424 407 L N 1.572 122.902 121.223 0.179 0.000 2.610 407 L HA 0.269 4.609 4.340 0.000 0.000 0.232 407 L C 2.201 179.197 176.870 0.209 0.000 1.149 407 L CA 0.735 55.666 54.840 0.151 0.000 0.872 407 L CB -0.171 41.942 42.059 0.090 0.000 0.992 407 L HN 0.359 nan 8.230 nan 0.000 0.447 408 G N -2.959 106.040 108.800 0.333 0.000 3.088 408 G HA2 -0.076 3.884 3.960 0.000 0.000 0.217 408 G HA3 -0.076 3.884 3.960 0.000 0.000 0.217 408 G C 0.512 175.623 174.900 0.353 0.000 1.159 408 G CA -0.293 45.055 45.100 0.413 0.000 0.760 408 G HN 0.264 nan 8.290 nan 0.000 0.550 409 H N 2.025 121.240 119.070 0.241 0.000 2.886 409 H HA 0.094 4.650 4.556 0.000 0.000 0.329 409 H C -1.137 174.150 175.328 -0.069 0.000 1.044 409 H CA -1.211 54.825 56.048 -0.019 0.000 1.456 409 H CB 2.062 31.836 29.762 0.021 0.000 1.464 409 H HN 0.014 nan 8.280 nan 0.000 0.573 410 P HA -0.129 nan 4.420 nan 0.000 0.222 410 P C 0.644 178.167 177.300 0.373 0.000 1.147 410 P CA 1.044 64.128 63.100 -0.027 0.000 0.790 410 P CB 0.087 31.677 31.700 -0.183 0.000 0.780 411 W N 0.289 121.773 121.300 0.307 0.000 3.220 411 W HA 0.505 5.165 4.660 -0.000 0.000 0.328 411 W C 1.125 177.691 176.519 0.079 0.000 1.205 411 W CA 0.363 57.807 57.345 0.165 0.000 1.773 411 W CB -0.722 28.822 29.460 0.139 0.000 1.086 411 W HN 0.055 nan 8.180 nan 0.000 0.622 412 G N 1.038 110.015 108.800 0.296 0.000 2.610 412 G HA2 -0.292 3.668 3.960 0.000 0.000 0.304 412 G HA3 -0.292 3.668 3.960 0.000 0.000 0.304 412 G C 0.664 175.601 174.900 0.062 0.000 1.309 412 G CA -0.134 45.053 45.100 0.145 0.000 0.906 412 G HN -0.016 nan 8.290 nan 0.000 0.521 413 N N -0.012 118.698 118.700 0.017 0.000 2.171 413 N HA 0.059 4.799 4.740 0.000 0.000 0.184 413 N C 2.699 178.158 175.510 -0.085 0.000 1.021 413 N CA 2.454 55.491 53.050 -0.022 0.000 0.854 413 N CB -0.674 37.792 38.487 -0.034 0.000 0.994 413 N HN 1.056 nan 8.380 nan 0.000 0.426 414 A N 1.480 124.235 122.820 -0.107 0.000 1.873 414 A HA -0.019 4.301 4.320 0.000 0.000 0.215 414 A C -0.206 177.288 177.584 -0.150 0.000 1.186 414 A CA 1.239 53.195 52.037 -0.135 0.000 0.616 414 A CB -1.493 17.422 19.000 -0.142 0.000 0.823 414 A HN 0.210 nan 8.150 nan 0.000 0.442 415 P HA -0.096 nan 4.420 nan 0.000 0.215 415 P C 1.744 178.663 177.300 -0.634 0.000 1.153 415 P CA 1.717 64.628 63.100 -0.314 0.000 0.853 415 P CB -0.338 31.243 31.700 -0.199 0.000 0.788 416 G N 0.175 108.600 108.800 -0.625 0.000 2.446 416 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 416 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 416 G C 1.670 176.485 174.900 -0.140 0.000 1.168 416 G CA 1.022 45.937 45.100 -0.308 0.000 0.771 416 G HN 0.322 nan 8.290 nan 0.000 0.551 417 A N 1.123 123.866 122.820 -0.128 0.000 1.902 417 A HA 0.278 4.598 4.320 0.000 0.000 0.217 417 A C 2.821 180.334 177.584 -0.117 0.000 1.181 417 A CA 2.257 54.234 52.037 -0.100 0.000 0.623 417 A CB -0.785 18.163 19.000 -0.088 0.000 0.818 417 A HN 0.803 nan 8.150 nan 0.000 0.443 418 A N -0.096 122.644 122.820 -0.133 0.000 1.902 418 A HA 0.155 4.475 4.320 0.000 0.000 0.217 418 A C 2.510 180.032 177.584 -0.102 0.000 1.181 418 A CA 2.105 54.079 52.037 -0.105 0.000 0.623 418 A CB -1.029 17.910 19.000 -0.102 0.000 0.818 418 A HN 1.044 nan 8.150 nan 0.000 0.443 419 A N 0.445 123.184 122.820 -0.136 0.000 1.883 419 A HA -0.251 4.069 4.320 0.000 0.000 0.217 419 A C 1.899 179.401 177.584 -0.136 0.000 1.186 419 A CA 1.922 53.895 52.037 -0.107 0.000 0.624 419 A CB -0.948 18.024 19.000 -0.046 0.000 0.822 419 A HN 0.706 nan 8.150 nan 0.000 0.444 420 N N -1.122 117.459 118.700 -0.197 0.000 2.120 420 N HA -0.187 4.553 4.740 0.000 0.000 0.188 420 N C 1.967 177.352 175.510 -0.209 0.000 1.024 420 N CA 1.470 54.312 53.050 -0.345 0.000 0.852 420 N CB -0.154 38.014 38.487 -0.531 0.000 1.003 420 N HN 0.443 nan 8.380 nan 0.000 0.424 421 R N 1.179 121.603 120.500 -0.126 0.000 2.075 421 R HA -0.005 4.335 4.340 0.000 0.000 0.232 421 R C 1.742 178.021 176.300 -0.035 0.000 1.126 421 R CA 1.019 57.078 56.100 -0.068 0.000 0.963 421 R CB -0.740 29.529 30.300 -0.052 0.000 0.858 421 R HN 0.021 nan 8.270 nan 0.000 0.435 422 V N 0.976 120.881 119.914 -0.015 0.000 2.287 422 V HA -0.239 3.881 4.120 0.000 0.000 0.248 422 V C 2.386 178.480 176.094 -0.001 0.000 1.053 422 V CA 2.037 64.363 62.300 0.044 0.000 1.027 422 V CB -1.078 30.818 31.823 0.122 0.000 0.646 422 V HN 0.549 nan 8.190 nan 0.000 0.447 423 A N -0.148 122.640 122.820 -0.054 0.000 1.883 423 A HA -0.242 4.078 4.320 0.000 0.000 0.217 423 A C 2.196 179.752 177.584 -0.046 0.000 1.186 423 A CA 2.341 54.331 52.037 -0.077 0.000 0.624 423 A CB -0.668 18.248 19.000 -0.140 0.000 0.822 423 A HN 0.477 nan 8.150 nan 0.000 0.444 424 L N 0.012 121.209 121.223 -0.044 0.000 2.017 424 L HA -0.168 4.172 4.340 0.000 0.000 0.208 424 L C 2.245 179.115 176.870 0.000 0.000 1.073 424 L CA 2.525 57.364 54.840 -0.001 0.000 0.745 424 L CB -0.633 41.433 42.059 0.011 0.000 0.894 424 L HN 0.520 nan 8.230 nan 0.000 0.432 425 E N -0.362 119.831 120.200 -0.010 0.000 2.110 425 E HA -0.216 4.134 4.350 0.000 0.000 0.193 425 E C 2.131 178.713 176.600 -0.029 0.000 0.988 425 E CA 1.089 57.480 56.400 -0.015 0.000 0.804 425 E CB -0.286 29.405 29.700 -0.014 0.000 0.745 425 E HN 0.688 nan 8.360 nan 0.000 0.458 426 A N 0.889 123.687 122.820 -0.037 0.000 1.898 426 A HA -0.174 4.146 4.320 0.000 0.000 0.216 426 A C 2.463 180.028 177.584 -0.031 0.000 1.181 426 A CA 1.120 53.124 52.037 -0.054 0.000 0.620 426 A CB -0.806 18.161 19.000 -0.054 0.000 0.819 426 A HN 0.340 nan 8.150 nan 0.000 0.442 427 C N -0.957 118.336 119.300 -0.011 0.000 2.429 427 C HA -0.078 4.382 4.460 0.000 0.000 0.277 427 C C 3.043 178.040 174.990 0.012 0.000 1.262 427 C CA 1.551 60.575 59.018 0.009 0.000 1.733 427 C CB -1.501 26.257 27.740 0.030 0.000 2.010 427 C HN 0.649 nan 8.230 nan 0.000 0.483 428 T N 0.093 114.652 114.554 0.010 0.000 2.737 428 T HA -0.247 4.103 4.350 0.000 0.000 0.265 428 T C 1.858 176.559 174.700 0.001 0.000 1.038 428 T CA 1.698 63.806 62.100 0.013 0.000 1.144 428 T CB -0.389 68.489 68.868 0.015 0.000 0.866 428 T HN 0.669 nan 8.240 nan 0.000 0.434 429 Q N 0.716 120.507 119.800 -0.015 0.000 2.030 429 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 429 Q C 2.533 178.519 176.000 -0.022 0.000 0.986 429 Q CA 1.673 57.460 55.803 -0.027 0.000 0.843 429 Q CB -0.351 28.356 28.738 -0.052 0.000 0.904 429 Q HN 0.523 nan 8.270 nan 0.000 0.420 430 A N 1.437 124.244 122.820 -0.021 0.000 1.883 430 A HA -0.247 4.073 4.320 0.000 0.000 0.217 430 A C 2.178 179.760 177.584 -0.003 0.000 1.186 430 A CA 1.649 53.677 52.037 -0.014 0.000 0.624 430 A CB -0.836 18.159 19.000 -0.009 0.000 0.822 430 A HN 0.427 nan 8.150 nan 0.000 0.444 431 R N 0.117 120.620 120.500 0.005 0.000 2.094 431 R HA -0.187 4.153 4.340 0.000 0.000 0.239 431 R C 1.914 178.218 176.300 0.007 0.000 1.137 431 R CA 2.081 58.188 56.100 0.011 0.000 0.943 431 R CB -0.670 29.642 30.300 0.020 0.000 0.850 431 R HN 0.761 nan 8.270 nan 0.000 0.433 432 N N 0.085 118.787 118.700 0.004 0.000 2.205 432 N HA -0.166 4.574 4.740 0.000 0.000 0.186 432 N C 1.150 176.659 175.510 -0.003 0.000 1.015 432 N CA 1.034 54.085 53.050 0.002 0.000 0.862 432 N CB -0.041 38.446 38.487 -0.000 0.000 0.986 432 N HN 0.426 nan 8.380 nan 0.000 0.429 433 E N -0.394 119.802 120.200 -0.007 0.000 2.502 433 E HA 0.027 4.377 4.350 0.000 0.000 0.194 433 E C 0.959 177.556 176.600 -0.005 0.000 1.062 433 E CA 0.118 56.512 56.400 -0.009 0.000 0.867 433 E CB 0.272 29.963 29.700 -0.016 0.000 0.888 433 E HN 0.468 nan 8.360 nan 0.000 0.510 434 G N 1.682 110.481 108.800 -0.001 0.000 2.176 434 G HA2 -0.254 3.706 3.960 0.000 0.000 0.232 434 G HA3 -0.254 3.706 3.960 0.000 0.000 0.232 434 G C 0.176 175.078 174.900 0.004 0.000 0.986 434 G CA -0.403 44.698 45.100 0.002 0.000 0.643 434 G HN 0.081 nan 8.290 nan 0.000 0.522 435 R N 0.876 121.378 120.500 0.004 0.000 2.543 435 R HA 0.247 4.587 4.340 0.000 0.000 0.277 435 R C -0.612 175.695 176.300 0.012 0.000 1.074 435 R CA -0.311 55.793 56.100 0.007 0.000 1.076 435 R CB 0.638 30.942 30.300 0.007 0.000 0.993 435 R HN 0.243 nan 8.270 nan 0.000 0.459 436 D N 4.067 124.476 120.400 0.014 0.000 2.393 436 D HA 0.037 4.677 4.640 0.000 0.000 0.232 436 D C 1.116 177.431 176.300 0.024 0.000 1.192 436 D CA -0.092 53.918 54.000 0.017 0.000 0.882 436 D CB 0.804 41.613 40.800 0.015 0.000 1.038 436 D HN 0.431 nan 8.370 nan 0.000 0.499 437 L N 3.278 124.518 121.223 0.028 0.000 2.141 437 L HA -0.132 4.208 4.340 0.000 0.000 0.209 437 L C 2.538 179.435 176.870 0.045 0.000 1.094 437 L CA 0.977 55.841 54.840 0.040 0.000 0.763 437 L CB -0.273 41.813 42.059 0.044 0.000 0.908 437 L HN 0.423 nan 8.230 nan 0.000 0.437 438 A N 0.211 123.052 122.820 0.034 0.000 1.940 438 A HA -0.216 4.104 4.320 0.000 0.000 0.219 438 A C 2.403 180.009 177.584 0.037 0.000 1.176 438 A CA 1.742 53.799 52.037 0.034 0.000 0.631 438 A CB -0.352 18.659 19.000 0.019 0.000 0.814 438 A HN 0.360 nan 8.150 nan 0.000 0.446 439 R N -1.365 119.155 120.500 0.032 0.000 2.146 439 R HA 0.106 4.446 4.340 0.000 0.000 0.206 439 R C 1.105 177.429 176.300 0.039 0.000 1.049 439 R CA 1.038 57.157 56.100 0.031 0.000 1.029 439 R CB 0.117 30.430 30.300 0.022 0.000 0.949 439 R HN 0.562 nan 8.270 nan 0.000 0.471 440 E N -0.577 119.648 120.200 0.042 0.000 2.538 440 E HA 0.118 4.468 4.350 0.000 0.000 0.207 440 E C 1.320 177.956 176.600 0.060 0.000 1.002 440 E CA -0.042 56.385 56.400 0.045 0.000 0.952 440 E CB 1.121 30.841 29.700 0.032 0.000 1.031 440 E HN 0.343 nan 8.360 nan 0.000 0.476 441 G N 1.456 110.299 108.800 0.072 0.000 2.476 441 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 441 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 441 G C 1.510 176.486 174.900 0.127 0.000 1.164 441 G CA 0.937 46.092 45.100 0.091 0.000 0.768 441 G HN 0.397 nan 8.290 nan 0.000 0.560 442 G N 0.800 109.697 108.800 0.161 0.000 2.469 442 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 442 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 442 G C 1.481 176.500 174.900 0.198 0.000 1.150 442 G CA 1.428 46.674 45.100 0.244 0.000 0.763 442 G HN 0.361 nan 8.290 nan 0.000 0.561 443 D N 0.169 120.641 120.400 0.121 0.000 2.117 443 D HA -0.085 4.555 4.640 0.000 0.000 0.197 443 D C 2.792 179.130 176.300 0.064 0.000 0.987 443 D CA 0.786 54.839 54.000 0.088 0.000 0.829 443 D CB -0.527 40.308 40.800 0.059 0.000 0.961 443 D HN 0.222 nan 8.370 nan 0.000 0.460 444 V N 1.523 121.467 119.914 0.050 0.000 2.287 444 V HA -0.223 3.897 4.120 0.000 0.000 0.248 444 V C 2.450 178.543 176.094 -0.003 0.000 1.053 444 V CA 1.060 63.371 62.300 0.018 0.000 1.027 444 V CB -0.282 31.550 31.823 0.015 0.000 0.646 444 V HN 0.181 nan 8.190 nan 0.000 0.447 445 I N -0.177 120.388 120.570 -0.009 0.000 2.252 445 I HA -0.169 4.001 4.170 0.000 0.000 0.245 445 I C 2.656 178.695 176.117 -0.131 0.000 1.102 445 I CA 1.562 62.781 61.300 -0.136 0.000 1.385 445 I CB -1.232 36.597 38.000 -0.285 0.000 1.064 445 I HN 0.305 nan 8.210 nan 0.000 0.414 446 R N 0.437 120.949 120.500 0.021 0.000 2.091 446 R HA -0.134 4.206 4.340 0.000 0.000 0.238 446 R C 2.524 178.856 176.300 0.053 0.000 1.136 446 R CA 1.816 57.968 56.100 0.086 0.000 0.959 446 R CB -0.251 30.154 30.300 0.176 0.000 0.856 446 R HN 0.293 nan 8.270 nan 0.000 0.437 447 S N 0.559 116.286 115.700 0.045 0.000 2.368 447 S HA -0.157 4.313 4.470 0.000 0.000 0.225 447 S C 2.058 176.702 174.600 0.074 0.000 1.030 447 S CA 1.280 59.510 58.200 0.049 0.000 0.999 447 S CB -0.199 63.014 63.200 0.021 0.000 0.844 447 S HN 0.492 nan 8.310 nan 0.000 0.459 448 A N 0.777 123.623 122.820 0.043 0.000 1.902 448 A HA -0.143 4.177 4.320 0.000 0.000 0.217 448 A C 2.414 180.069 177.584 0.118 0.000 1.181 448 A CA 1.578 53.675 52.037 0.099 0.000 0.623 448 A CB -1.329 17.685 19.000 0.024 0.000 0.818 448 A HN 0.641 nan 8.150 nan 0.000 0.443 449 c N -0.492 118.109 118.600 0.001 0.000 2.413 449 c HA -0.109 4.461 4.570 0.000 0.000 0.276 449 c C 2.621 176.729 174.090 0.031 0.000 1.248 449 c CA 1.323 57.635 56.329 -0.028 0.000 1.742 449 c CB -1.175 41.289 42.510 -0.077 0.000 2.017 449 c HN 0.606 nan 8.230 nan 0.000 0.481 450 K N -0.966 119.481 120.400 0.077 0.000 2.148 450 K HA -0.170 4.150 4.320 0.000 0.000 0.204 450 K C 1.811 178.488 176.600 0.129 0.000 1.050 450 K CA 1.546 57.888 56.287 0.090 0.000 0.942 450 K CB -0.159 32.400 32.500 0.097 0.000 0.724 450 K HN 0.736 nan 8.250 nan 0.000 0.446 451 W N 1.076 122.367 121.300 -0.016 0.000 2.481 451 W HA 0.058 4.718 4.660 -0.000 0.000 0.293 451 W C 0.568 177.083 176.519 -0.007 0.000 1.201 451 W CA 0.578 57.917 57.345 -0.010 0.000 1.328 451 W CB 0.233 29.683 29.460 -0.016 0.000 1.112 451 W HN -0.235 nan 8.180 nan 0.000 0.546 452 S N 1.128 116.739 115.700 -0.149 0.000 2.448 452 S HA 0.305 4.775 4.470 0.000 0.000 0.320 452 S C -1.563 172.922 174.600 -0.190 0.000 1.071 452 S CA -1.565 56.410 58.200 -0.376 0.000 1.113 452 S CB 1.277 64.367 63.200 -0.183 0.000 0.972 452 S HN -0.128 nan 8.310 nan 0.000 0.465 453 P HA -0.070 nan 4.420 nan 0.000 0.218 453 P C 0.891 178.120 177.300 -0.120 0.000 1.148 453 P CA 1.072 64.163 63.100 -0.014 0.000 0.822 453 P CB 0.190 31.978 31.700 0.146 0.000 0.784 454 E N -0.622 119.510 120.200 -0.114 0.000 2.051 454 E HA -0.150 4.200 4.350 0.000 0.000 0.192 454 E C 1.864 178.341 176.600 -0.206 0.000 0.991 454 E CA 0.780 57.028 56.400 -0.253 0.000 0.799 454 E CB -1.266 28.354 29.700 -0.135 0.000 0.748 454 E HN 0.117 nan 8.360 nan 0.000 0.449 455 L N 0.519 121.653 121.223 -0.148 0.000 2.056 455 L HA -0.038 4.302 4.340 0.000 0.000 0.207 455 L C 2.048 178.810 176.870 -0.179 0.000 1.078 455 L CA 2.008 56.771 54.840 -0.129 0.000 0.749 455 L CB -0.952 41.052 42.059 -0.091 0.000 0.901 455 L HN 0.110 nan 8.230 nan 0.000 0.433 456 A N -0.169 122.547 122.820 -0.173 0.000 1.892 456 A HA -0.235 4.085 4.320 0.000 0.000 0.218 456 A C 2.482 179.922 177.584 -0.240 0.000 1.188 456 A CA 2.339 54.282 52.037 -0.157 0.000 0.631 456 A CB -1.340 17.604 19.000 -0.094 0.000 0.822 456 A HN 0.614 nan 8.150 nan 0.000 0.447 457 A N -0.431 122.137 122.820 -0.420 0.000 1.902 457 A HA 0.146 4.466 4.320 0.000 0.000 0.217 457 A C 2.512 179.685 177.584 -0.686 0.000 1.181 457 A CA 2.226 53.879 52.037 -0.639 0.000 0.623 457 A CB -1.001 17.256 19.000 -1.239 0.000 0.818 457 A HN 1.124 nan 8.150 nan 0.000 0.443 458 A N -0.894 121.583 122.820 -0.572 0.000 1.898 458 A HA -0.150 4.170 4.320 0.000 0.000 0.216 458 A C 2.313 179.787 177.584 -0.185 0.000 1.181 458 A CA 1.604 53.387 52.037 -0.423 0.000 0.620 458 A CB -1.335 17.682 19.000 0.027 0.000 0.819 458 A HN 0.606 nan 8.150 nan 0.000 0.442 459 c N -0.641 117.872 118.600 -0.146 0.000 2.398 459 c HA -0.116 4.454 4.570 0.000 0.000 0.276 459 c C 2.738 176.987 174.090 0.266 0.000 1.222 459 c CA 1.260 57.608 56.329 0.032 0.000 1.746 459 c CB -1.120 41.331 42.510 -0.099 0.000 2.039 459 c HN 0.591 nan 8.230 nan 0.000 0.470 460 E N 0.750 120.951 120.200 0.001 0.000 2.051 460 E HA -0.145 4.205 4.350 0.000 0.000 0.192 460 E C 2.334 178.847 176.600 -0.145 0.000 0.991 460 E CA 1.822 58.196 56.400 -0.045 0.000 0.799 460 E CB -0.577 29.058 29.700 -0.109 0.000 0.748 460 E HN 0.663 nan 8.360 nan 0.000 0.449 461 V N -1.709 117.983 119.914 -0.369 0.000 2.407 461 V HA -0.138 3.982 4.120 0.000 0.000 0.248 461 V C 1.782 177.605 176.094 -0.452 0.000 1.055 461 V CA 1.409 63.371 62.300 -0.563 0.000 1.049 461 V CB -0.704 30.461 31.823 -1.097 0.000 0.662 461 V HN 0.222 nan 8.190 nan 0.000 0.455 462 W N 0.372 121.602 121.300 -0.116 0.000 3.127 462 W HA 0.415 5.075 4.660 -0.000 0.000 0.344 462 W C 2.056 178.445 176.519 -0.217 0.000 1.151 462 W CA -0.709 56.476 57.345 -0.266 0.000 1.765 462 W CB -0.192 28.899 29.460 -0.615 0.000 1.085 462 W HN 0.312 nan 8.180 nan 0.000 0.596 463 K N 1.258 121.709 120.400 0.085 0.000 2.077 463 K HA -0.245 4.075 4.320 0.000 0.000 0.213 463 K C 1.339 177.745 176.600 -0.325 0.000 1.051 463 K CA 2.003 58.150 56.287 -0.233 0.000 0.929 463 K CB 0.215 32.633 32.500 -0.138 0.000 0.715 463 K HN -0.151 nan 8.250 nan 0.000 0.451 464 E N 0.225 120.329 120.200 -0.161 0.000 2.502 464 E HA 0.003 4.353 4.350 0.000 0.000 0.194 464 E C 0.019 176.557 176.600 -0.103 0.000 1.062 464 E CA 0.228 56.542 56.400 -0.144 0.000 0.867 464 E CB 0.187 29.824 29.700 -0.105 0.000 0.888 464 E HN 0.261 nan 8.360 nan 0.000 0.510 465 I N 1.840 122.387 120.570 -0.038 0.000 2.337 465 I HA 0.189 4.359 4.170 0.000 0.000 0.291 465 I C 0.415 176.554 176.117 0.035 0.000 1.046 465 I CA -0.093 61.204 61.300 -0.005 0.000 1.324 465 I CB 0.218 38.277 38.000 0.099 0.000 1.409 465 I HN -0.264 nan 8.210 nan 0.000 0.494 466 K N 5.400 125.680 120.400 -0.200 0.000 2.480 466 K HA 0.648 4.968 4.320 0.000 0.000 0.258 466 K C -1.483 174.864 176.600 -0.421 0.000 0.990 466 K CA -0.590 55.626 56.287 -0.120 0.000 0.857 466 K CB 2.570 35.037 32.500 -0.055 0.000 1.384 466 K HN 0.173 nan 8.250 nan 0.000 0.446 467 F N 1.453 121.502 119.950 0.165 0.000 2.646 467 F HA 0.303 4.830 4.527 0.000 0.000 0.364 467 F C -0.585 175.293 175.800 0.130 0.000 1.137 467 F CA -0.546 57.570 58.000 0.192 0.000 1.085 467 F CB 1.596 40.737 39.000 0.235 0.000 1.331 467 F HN 0.265 nan 8.300 nan 0.000 0.472 468 E N 3.769 123.980 120.200 0.019 0.000 2.220 468 E HA 0.566 4.916 4.350 0.000 0.000 0.256 468 E C -1.346 175.075 176.600 -0.298 0.000 0.881 468 E CA -0.507 55.865 56.400 -0.047 0.000 0.766 468 E CB 1.973 31.621 29.700 -0.086 0.000 1.187 468 E HN 0.323 nan 8.360 nan 0.000 0.419 469 F N 0.438 120.437 119.950 0.082 0.000 2.626 469 F HA 0.185 4.712 4.527 0.000 0.000 0.311 469 F C 0.067 175.899 175.800 0.054 0.000 1.088 469 F CA -1.166 56.874 58.000 0.067 0.000 0.949 469 F CB 1.511 40.557 39.000 0.077 0.000 1.322 469 F HN 0.267 nan 8.300 nan 0.000 0.461 470 D N 1.034 121.583 120.400 0.249 0.000 2.493 470 D HA 0.094 4.734 4.640 0.000 0.000 0.240 470 D C -0.410 175.979 176.300 0.147 0.000 1.142 470 D CA 0.538 54.630 54.000 0.155 0.000 0.872 470 D CB 0.735 41.607 40.800 0.121 0.000 1.173 470 D HN 0.416 nan 8.370 nan 0.000 0.467 471 T N 5.864 120.486 114.554 0.113 0.000 2.814 471 T HA 0.095 4.445 4.350 0.000 0.000 0.297 471 T C 1.475 176.224 174.700 0.083 0.000 0.956 471 T CA -0.759 61.400 62.100 0.098 0.000 1.123 471 T CB 0.738 69.662 68.868 0.093 0.000 0.902 471 T HN 0.290 nan 8.240 nan 0.000 0.528 472 I N 1.795 122.408 120.570 0.072 0.000 2.206 472 I HA 0.001 4.171 4.170 0.000 0.000 0.239 472 I C 1.469 177.635 176.117 0.083 0.000 1.078 472 I CA 0.922 62.261 61.300 0.064 0.000 1.367 472 I CB -0.788 37.238 38.000 0.043 0.000 1.078 472 I HN 0.578 nan 8.210 nan 0.000 0.413 473 D N 2.936 123.393 120.400 0.095 0.000 2.597 473 D HA 0.042 4.682 4.640 0.000 0.000 0.228 473 D C 0.033 176.431 176.300 0.163 0.000 1.120 473 D CA 0.241 54.324 54.000 0.139 0.000 1.083 473 D CB -0.294 40.591 40.800 0.143 0.000 1.116 473 D HN 0.093 nan 8.370 nan 0.000 0.487 474 K N 1.972 122.451 120.400 0.132 0.000 2.110 474 K HA 0.338 4.658 4.320 0.000 0.000 0.263 474 K C 0.602 177.272 176.600 0.117 0.000 0.975 474 K CA -0.900 55.454 56.287 0.112 0.000 0.895 474 K CB 1.603 34.151 32.500 0.081 0.000 1.060 474 K HN 0.269 nan 8.250 nan 0.000 0.448 475 L N 0.000 121.280 121.223 0.095 0.000 2.949 475 L HA 0.000 4.340 4.340 0.000 0.000 0.249 475 L CA 0.000 54.884 54.840 0.073 0.000 0.813 475 L CB 0.000 42.078 42.059 0.032 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502