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 2h31_1_A DATA FIRST_RESID 7 DATA SEQUENCE LNIGKKLYEG KTKEVYELLD SPGKVLLQSK XXXXXXXXXX XXXXXGKAAI DATA SEQUENCE SNKITSCIFQ LLQEAGIKTA FTRKCGETAF IAPQCEXIPI EWVCRRIATG DATA SEQUENCE SFLKRNPGVK EGYKFYPPKV ELFFKDDANN DPQWSEEQLI AAKFCFAGLL DATA SEQUENCE IGQTEVDIXS HATQAIFEIL EKSWLPQNCT LVDXKIEFGV DVTTKEIVLA DATA SEQUENCE DVIDNDSWRL WPSGXXXXXX XXXXXXXXXX XXPEGLQXVK KNFEWVAERV DATA SEQUENCE ELLLKSESQC RVVVLXGSTS DLGHCEKIKK ACGNFGIPCE LRVTSAHKGP DATA SEQUENCE DETLRIKAEY EGDGIPTVFV AVAGRSNGLG PVXSGNTAYP VISCPPLTPD DATA SEQUENCE WGVQDVWSSL RLPSGLGCST VLSPEGSAQF AAQIFGLSNH LVWSKLRASI DATA SEQUENCE LNTWISLKQA DKKIRECNL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.860 176.870 -0.017 0.000 1.165 7 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 7 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 8 N N -0.529 118.159 118.700 -0.021 0.000 5.966 8 N HA 0.396 5.137 4.740 0.002 0.000 0.159 8 N C -1.168 174.321 175.510 -0.035 0.000 1.012 8 N CA -0.425 52.609 53.050 -0.026 0.000 0.941 8 N CB 0.391 38.860 38.487 -0.029 0.000 1.571 8 N HN 0.051 nan 8.380 nan 0.000 0.706 9 I N -0.627 119.919 120.570 -0.039 0.000 3.228 9 I HA 0.929 5.100 4.170 0.002 0.000 0.157 9 I C 0.704 176.777 176.117 -0.073 0.000 0.440 9 I CA 0.404 61.675 61.300 -0.049 0.000 2.985 9 I CB 0.508 38.489 38.000 -0.032 0.000 1.400 9 I HN 1.202 nan 8.210 nan 0.000 0.501 10 G N 0.316 109.082 108.800 -0.058 0.000 2.528 10 G HA2 0.455 4.416 3.960 0.002 0.000 0.681 10 G HA3 0.455 4.416 3.960 0.002 0.000 0.681 10 G C -0.924 173.934 174.900 -0.069 0.000 1.340 10 G CA 0.201 45.259 45.100 -0.070 0.000 0.855 10 G HN 0.779 nan 8.290 nan 0.000 0.649 11 K N -0.296 120.103 120.400 -0.001 0.000 3.064 11 K HA 1.008 5.329 4.320 0.002 0.000 0.289 11 K C 1.690 178.357 176.600 0.111 0.000 0.975 11 K CA 1.526 57.829 56.287 0.026 0.000 1.380 11 K CB -0.714 31.816 32.500 0.050 0.000 3.395 11 K HN 1.884 nan 8.250 nan 0.000 1.073 12 K N -0.683 119.816 120.400 0.165 0.000 2.758 12 K HA 0.767 5.088 4.320 0.002 0.000 0.247 12 K C 1.134 177.845 176.600 0.184 0.000 1.155 12 K CA 1.023 57.451 56.287 0.236 0.000 1.011 12 K CB -0.860 31.718 32.500 0.130 0.000 1.633 12 K HN 1.039 nan 8.250 nan 0.000 0.438 13 L N -2.463 118.824 121.223 0.106 0.000 7.421 13 L HA -0.219 4.122 4.340 0.002 0.000 0.182 13 L C 0.759 177.662 176.870 0.056 0.000 1.126 13 L CA 0.627 55.526 54.840 0.098 0.000 1.278 13 L CB -1.311 40.780 42.059 0.053 0.000 2.715 13 L HN 0.948 nan 8.230 nan 0.000 1.127 14 Y N 0.318 120.573 120.300 -0.075 0.000 2.564 14 Y HA 0.898 5.449 4.550 0.002 0.000 0.347 14 Y C 0.159 175.965 175.900 -0.157 0.000 1.284 14 Y CA -0.086 57.961 58.100 -0.090 0.000 1.449 14 Y CB 0.387 38.815 38.460 -0.054 0.000 1.606 14 Y HN 0.669 nan 8.280 nan 0.000 0.594 15 E N -0.548 119.579 120.200 -0.121 0.000 2.411 15 E HA 0.408 4.759 4.350 0.002 0.000 0.279 15 E C -1.373 175.215 176.600 -0.020 0.000 1.132 15 E CA -0.156 56.104 56.400 -0.234 0.000 0.876 15 E CB 0.691 30.223 29.700 -0.279 0.000 1.335 15 E HN 1.024 nan 8.360 nan 0.000 0.436 16 G N 0.588 109.356 108.800 -0.054 0.000 3.194 16 G HA2 0.304 4.265 3.960 0.002 0.000 0.160 16 G HA3 0.304 4.265 3.960 0.002 0.000 0.160 16 G C 0.361 175.243 174.900 -0.031 0.000 1.267 16 G CA -0.138 44.958 45.100 -0.006 0.000 0.962 16 G HN 0.325 nan 8.290 nan 0.000 0.612 17 K N -0.879 119.504 120.400 -0.028 0.000 2.308 17 K HA 0.115 4.436 4.320 0.002 0.000 0.197 17 K C 2.127 178.697 176.600 -0.050 0.000 1.049 17 K CA 0.965 57.231 56.287 -0.034 0.000 0.991 17 K CB 0.499 32.985 32.500 -0.024 0.000 0.836 17 K HN 0.431 nan 8.250 nan 0.000 0.500 18 T N -0.282 114.238 114.554 -0.057 0.000 3.000 18 T HA 0.151 4.502 4.350 0.002 0.000 0.248 18 T C 0.347 174.996 174.700 -0.086 0.000 1.034 18 T CA 0.622 62.680 62.100 -0.070 0.000 1.060 18 T CB 0.247 69.073 68.868 -0.070 0.000 0.983 18 T HN 0.141 nan 8.240 nan 0.000 0.482 19 K N 0.575 120.912 120.400 -0.105 0.000 2.444 19 K HA 0.779 5.100 4.320 0.002 0.000 0.252 19 K C -1.235 175.231 176.600 -0.224 0.000 0.993 19 K CA -0.838 55.353 56.287 -0.160 0.000 0.847 19 K CB 1.064 33.451 32.500 -0.189 0.000 1.340 19 K HN 0.458 nan 8.250 nan 0.000 0.446 20 E N 0.965 120.981 120.200 -0.307 0.000 2.182 20 E HA 0.395 4.746 4.350 0.002 0.000 0.258 20 E C -0.983 175.190 176.600 -0.711 0.000 0.879 20 E CA -1.012 55.095 56.400 -0.488 0.000 0.754 20 E CB 1.835 31.253 29.700 -0.471 0.000 1.162 20 E HN 0.382 nan 8.360 nan 0.000 0.419 21 V N 4.054 123.501 119.914 -0.778 0.000 2.508 21 V HA 0.152 4.273 4.120 0.002 0.000 0.281 21 V C -0.444 175.215 176.094 -0.725 0.000 1.041 21 V CA 0.010 61.852 62.300 -0.764 0.000 1.016 21 V CB -0.383 30.771 31.823 -1.116 0.000 0.984 21 V HN 0.588 nan 8.190 nan 0.000 0.478 22 Y N 1.655 121.819 120.300 -0.226 0.000 2.485 22 Y HA 0.497 5.048 4.550 0.002 0.000 0.345 22 Y C 0.467 176.313 175.900 -0.091 0.000 0.998 22 Y CA -0.985 57.033 58.100 -0.137 0.000 1.059 22 Y CB 1.914 40.307 38.460 -0.111 0.000 1.234 22 Y HN 0.631 nan 8.280 nan 0.000 0.461 23 E N 1.508 121.799 120.200 0.153 0.000 2.416 23 E HA 0.301 4.652 4.350 0.002 0.000 0.254 23 E C -1.366 175.268 176.600 0.057 0.000 1.241 23 E CA 0.186 56.636 56.400 0.083 0.000 0.969 23 E CB 0.422 30.166 29.700 0.075 0.000 0.999 23 E HN 0.545 nan 8.360 nan 0.000 0.481 24 L N 3.267 124.510 121.223 0.033 0.000 2.490 24 L HA 0.231 4.572 4.340 0.002 0.000 0.261 24 L C -0.874 176.002 176.870 0.009 0.000 1.232 24 L CA -0.448 54.401 54.840 0.014 0.000 0.892 24 L CB 0.369 42.435 42.059 0.011 0.000 1.085 24 L HN 0.477 nan 8.230 nan 0.000 0.491 25 L N 1.440 122.665 121.223 0.004 0.000 2.483 25 L HA 0.104 4.445 4.340 0.002 0.000 0.277 25 L C 0.724 177.594 176.870 -0.001 0.000 1.248 25 L CA 0.194 55.035 54.840 0.002 0.000 0.825 25 L CB 0.040 42.097 42.059 -0.003 0.000 1.096 25 L HN 0.613 nan 8.230 nan 0.000 0.512 26 D N -0.294 120.105 120.400 -0.001 0.000 3.070 26 D HA -0.152 4.489 4.640 0.002 0.000 0.210 26 D C -0.205 176.094 176.300 -0.001 0.000 1.103 26 D CA 1.282 55.280 54.000 -0.003 0.000 0.980 26 D CB -0.954 39.842 40.800 -0.007 0.000 1.100 26 D HN 0.806 nan 8.370 nan 0.000 0.423 27 S N -1.771 113.930 115.700 0.002 0.000 2.514 27 S HA 0.264 4.735 4.470 0.002 0.000 0.183 27 S C -2.991 171.614 174.600 0.009 0.000 0.656 27 S CA -1.108 57.094 58.200 0.003 0.000 0.872 27 S CB 2.086 65.286 63.200 -0.000 0.000 1.436 27 S HN -0.064 nan 8.310 nan 0.000 0.427 28 P HA 0.615 nan 4.420 nan 0.000 0.274 28 P C 1.307 178.619 177.300 0.021 0.000 1.246 28 P CA 1.263 64.374 63.100 0.018 0.000 0.795 28 P CB 0.727 32.437 31.700 0.017 0.000 1.006 29 G N 1.701 110.519 108.800 0.029 0.000 4.886 29 G HA2 -0.315 3.646 3.960 0.002 0.000 0.305 29 G HA3 -0.315 3.646 3.960 0.002 0.000 0.305 29 G C 0.891 175.813 174.900 0.037 0.000 1.483 29 G CA 0.329 45.448 45.100 0.032 0.000 1.029 29 G HN 0.551 nan 8.290 nan 0.000 0.746 30 K N 1.077 121.493 120.400 0.027 0.000 2.611 30 K HA 0.289 4.609 4.320 0.002 0.000 0.193 30 K C 1.482 178.096 176.600 0.023 0.000 1.026 30 K CA 0.511 56.813 56.287 0.025 0.000 1.063 30 K CB 0.261 32.766 32.500 0.007 0.000 0.839 30 K HN 0.405 nan 8.250 nan 0.000 0.505 31 V N 2.441 122.372 119.914 0.028 0.000 2.942 31 V HA -0.021 4.100 4.120 0.002 0.000 0.329 31 V C -0.436 175.677 176.094 0.032 0.000 1.467 31 V CA 0.699 63.015 62.300 0.027 0.000 1.555 31 V CB -0.841 31.002 31.823 0.032 0.000 1.204 31 V HN 0.180 nan 8.190 nan 0.000 0.439 32 L N 2.272 123.508 121.223 0.021 0.000 2.422 32 L HA 0.593 4.934 4.340 0.002 0.000 0.264 32 L C -0.924 175.921 176.870 -0.041 0.000 0.984 32 L CA -0.664 54.175 54.840 -0.002 0.000 0.819 32 L CB 2.184 44.250 42.059 0.011 0.000 1.330 32 L HN 0.082 nan 8.230 nan 0.000 0.410 33 L N 3.372 124.552 121.223 -0.073 0.000 2.410 33 L HA 0.482 4.823 4.340 0.002 0.000 0.270 33 L C -1.245 175.488 176.870 -0.228 0.000 0.983 33 L CA -0.385 54.389 54.840 -0.110 0.000 0.822 33 L CB 2.184 44.237 42.059 -0.011 0.000 1.285 33 L HN 0.643 nan 8.230 nan 0.000 0.409 34 Q N 3.742 123.292 119.800 -0.418 0.000 2.347 34 Q HA 0.479 4.820 4.340 0.002 0.000 0.262 34 Q C -0.800 175.002 176.000 -0.330 0.000 0.980 34 Q CA -0.263 55.225 55.803 -0.526 0.000 0.867 34 Q CB 2.216 30.327 28.738 -1.044 0.000 1.242 34 Q HN 0.582 nan 8.270 nan 0.000 0.453 35 S N 1.427 117.006 115.700 -0.202 0.000 2.634 35 S HA 0.820 5.291 4.470 0.002 0.000 0.296 35 S C -1.003 173.544 174.600 -0.089 0.000 1.104 35 S CA -0.434 57.711 58.200 -0.091 0.000 0.920 35 S CB 1.751 64.961 63.200 0.016 0.000 1.111 35 S HN 0.523 nan 8.310 nan 0.000 0.493 53 K N -1.583 118.756 120.400 -0.103 0.000 2.798 53 K HA 0.438 4.759 4.320 0.002 0.000 0.145 53 K C 1.032 177.545 176.600 -0.145 0.000 1.147 53 K CA 0.702 56.906 56.287 -0.139 0.000 1.138 53 K CB 0.269 32.561 32.500 -0.347 0.000 0.880 53 K HN 0.915 nan 8.250 nan 0.000 0.419 54 A N 1.134 123.893 122.820 -0.101 0.000 2.067 54 A HA 0.188 4.509 4.320 0.002 0.000 0.219 54 A C 2.279 179.831 177.584 -0.052 0.000 1.158 54 A CA 1.417 53.403 52.037 -0.085 0.000 0.661 54 A CB -0.318 18.642 19.000 -0.066 0.000 0.801 54 A HN 0.534 nan 8.150 nan 0.000 0.452 55 A N -0.204 122.597 122.820 -0.031 0.000 2.014 55 A HA 0.064 4.385 4.320 0.002 0.000 0.218 55 A C 1.943 179.527 177.584 0.000 0.000 1.163 55 A CA 1.137 53.171 52.037 -0.005 0.000 0.652 55 A CB -0.323 18.681 19.000 0.007 0.000 0.808 55 A HN 0.381 nan 8.150 nan 0.000 0.449 56 I N -0.438 120.130 120.570 -0.003 0.000 2.163 56 I HA -0.149 4.022 4.170 0.002 0.000 0.240 56 I C 2.685 178.795 176.117 -0.011 0.000 1.081 56 I CA 1.836 63.151 61.300 0.025 0.000 1.353 56 I CB -1.282 36.766 38.000 0.079 0.000 1.054 56 I HN 0.377 nan 8.210 nan 0.000 0.407 57 S N 0.716 116.382 115.700 -0.057 0.000 2.420 57 S HA -0.227 4.244 4.470 0.002 0.000 0.237 57 S C 1.814 176.364 174.600 -0.083 0.000 1.023 57 S CA 1.702 59.848 58.200 -0.089 0.000 0.991 57 S CB -0.417 62.715 63.200 -0.112 0.000 0.792 57 S HN 0.461 nan 8.310 nan 0.000 0.488 58 N N 0.439 119.118 118.700 -0.035 0.000 2.368 58 N HA -0.013 4.728 4.740 0.002 0.000 0.176 58 N C 1.899 177.393 175.510 -0.028 0.000 1.021 58 N CA 0.627 53.682 53.050 0.009 0.000 0.888 58 N CB -0.163 38.364 38.487 0.066 0.000 0.995 58 N HN 0.461 nan 8.380 nan 0.000 0.437 59 K N 0.956 121.341 120.400 -0.024 0.000 2.057 59 K HA -0.068 4.253 4.320 0.002 0.000 0.206 59 K C 1.942 178.498 176.600 -0.073 0.000 1.050 59 K CA 0.702 56.973 56.287 -0.027 0.000 0.935 59 K CB 0.073 32.574 32.500 0.001 0.000 0.715 59 K HN 0.063 nan 8.250 nan 0.000 0.439 60 I N 1.158 121.680 120.570 -0.080 0.000 2.163 60 I HA -0.207 3.964 4.170 0.002 0.000 0.240 60 I C 2.460 178.434 176.117 -0.240 0.000 1.081 60 I CA 1.461 62.702 61.300 -0.097 0.000 1.353 60 I CB -1.502 36.440 38.000 -0.097 0.000 1.054 60 I HN 0.247 nan 8.210 nan 0.000 0.407 61 T N 0.268 114.611 114.554 -0.352 0.000 2.977 61 T HA -0.082 4.268 4.350 0.002 0.000 0.271 61 T C 1.960 176.132 174.700 -0.880 0.000 1.105 61 T CA 1.421 63.128 62.100 -0.655 0.000 1.116 61 T CB -0.011 68.474 68.868 -0.639 0.000 0.878 61 T HN 0.242 nan 8.240 nan 0.000 0.509 62 S N -0.639 114.731 115.700 -0.550 0.000 2.446 62 S HA 0.010 4.481 4.470 0.002 0.000 0.225 62 S C 2.161 176.467 174.600 -0.491 0.000 1.016 62 S CA 0.368 58.224 58.200 -0.572 0.000 0.943 62 S CB -0.163 62.944 63.200 -0.155 0.000 0.786 62 S HN 0.627 nan 8.310 nan 0.000 0.508 63 C N 1.238 120.359 119.300 -0.299 0.000 2.576 63 C HA 0.170 4.631 4.460 0.002 0.000 0.281 63 C C 2.414 177.302 174.990 -0.171 0.000 1.292 63 C CA -0.135 58.771 59.018 -0.186 0.000 1.697 63 C CB -1.045 26.632 27.740 -0.106 0.000 2.109 63 C HN 0.455 nan 8.230 nan 0.000 0.497 64 I N 1.006 121.498 120.570 -0.130 0.000 2.236 64 I HA -0.236 3.935 4.170 0.002 0.000 0.249 64 I C 2.247 178.390 176.117 0.043 0.000 1.102 64 I CA 1.871 63.169 61.300 -0.003 0.000 1.365 64 I CB -1.561 36.473 38.000 0.057 0.000 1.051 64 I HN 0.382 nan 8.210 nan 0.000 0.420 65 F N 0.519 120.202 119.950 -0.445 0.000 2.084 65 F HA -0.251 4.278 4.527 0.002 0.000 0.296 65 F C 2.843 178.360 175.800 -0.472 0.000 1.111 65 F CA 0.991 58.651 58.000 -0.567 0.000 1.224 65 F CB -0.307 38.024 39.000 -1.115 0.000 0.991 65 F HN 0.128 nan 8.300 nan 0.000 0.471 66 Q N 0.740 120.324 119.800 -0.361 0.000 2.135 66 Q HA -0.259 4.082 4.340 0.002 0.000 0.204 66 Q C 2.129 178.102 176.000 -0.045 0.000 0.981 66 Q CA 1.496 57.227 55.803 -0.120 0.000 0.856 66 Q CB -0.192 28.506 28.738 -0.067 0.000 0.902 66 Q HN 0.438 nan 8.270 nan 0.000 0.425 67 L N 0.426 121.614 121.223 -0.058 0.000 1.976 67 L HA -0.168 4.173 4.340 0.002 0.000 0.209 67 L C 2.159 179.028 176.870 -0.002 0.000 1.071 67 L CA 1.597 56.423 54.840 -0.022 0.000 0.746 67 L CB -0.415 41.625 42.059 -0.031 0.000 0.890 67 L HN 0.290 nan 8.230 nan 0.000 0.432 68 L N -0.876 120.345 121.223 -0.004 0.000 2.191 68 L HA -0.234 4.107 4.340 0.002 0.000 0.212 68 L C 2.599 179.461 176.870 -0.014 0.000 1.103 68 L CA 1.437 56.277 54.840 -0.000 0.000 0.769 68 L CB -0.583 41.467 42.059 -0.015 0.000 0.908 68 L HN 0.500 nan 8.230 nan 0.000 0.438 69 Q N -0.074 119.712 119.800 -0.024 0.000 2.083 69 Q HA -0.170 4.171 4.340 0.002 0.000 0.198 69 Q C 2.070 178.078 176.000 0.013 0.000 0.969 69 Q CA 1.086 56.888 55.803 -0.001 0.000 0.838 69 Q CB 0.255 29.019 28.738 0.042 0.000 0.900 69 Q HN 0.357 nan 8.270 nan 0.000 0.436 70 E N 0.027 120.237 120.200 0.016 0.000 2.268 70 E HA -0.125 4.226 4.350 0.002 0.000 0.195 70 E C 1.636 178.243 176.600 0.011 0.000 0.995 70 E CA 0.946 57.354 56.400 0.013 0.000 0.836 70 E CB -0.091 29.615 29.700 0.009 0.000 0.763 70 E HN 0.447 nan 8.360 nan 0.000 0.491 71 A N 0.032 122.863 122.820 0.018 0.000 2.016 71 A HA 0.206 4.527 4.320 0.002 0.000 0.217 71 A C 1.870 179.466 177.584 0.020 0.000 1.162 71 A CA 1.599 53.653 52.037 0.029 0.000 0.662 71 A CB -0.006 19.021 19.000 0.045 0.000 0.812 71 A HN 0.334 nan 8.150 nan 0.000 0.450 72 G N -1.929 106.878 108.800 0.011 0.000 2.227 72 G HA2 -0.087 3.874 3.960 0.002 0.000 0.168 72 G HA3 -0.087 3.874 3.960 0.002 0.000 0.168 72 G C -0.028 174.877 174.900 0.007 0.000 1.006 72 G CA -0.103 45.000 45.100 0.006 0.000 0.684 72 G HN 0.218 nan 8.290 nan 0.000 0.489 73 I N 1.888 122.463 120.570 0.008 0.000 2.556 73 I HA 0.177 4.348 4.170 0.002 0.000 0.284 73 I C 0.795 176.908 176.117 -0.008 0.000 1.114 73 I CA -0.045 61.260 61.300 0.008 0.000 1.418 73 I CB 0.670 38.675 38.000 0.008 0.000 1.394 73 I HN 0.094 nan 8.210 nan 0.000 0.552 74 K N 4.992 125.395 120.400 0.005 0.000 2.336 74 K HA 0.192 4.513 4.320 0.002 0.000 0.290 74 K C 0.244 176.829 176.600 -0.026 0.000 1.067 74 K CA -0.046 56.241 56.287 -0.001 0.000 0.962 74 K CB 0.192 32.700 32.500 0.014 0.000 1.008 74 K HN 0.757 nan 8.250 nan 0.000 0.467 75 T N -1.229 113.280 114.554 -0.075 0.000 2.893 75 T HA 0.481 4.832 4.350 0.002 0.000 0.293 75 T C -0.291 174.328 174.700 -0.136 0.000 1.027 75 T CA -1.118 60.865 62.100 -0.194 0.000 0.988 75 T CB 1.737 70.351 68.868 -0.423 0.000 1.043 75 T HN 0.407 nan 8.240 nan 0.000 0.461 76 A N 3.484 126.228 122.820 -0.125 0.000 2.785 76 A HA 0.578 4.899 4.320 0.002 0.000 0.294 76 A C -0.438 177.270 177.584 0.206 0.000 1.597 76 A CA -0.374 51.694 52.037 0.052 0.000 1.283 76 A CB -1.486 17.584 19.000 0.117 0.000 1.088 76 A HN 1.032 nan 8.150 nan 0.000 0.568 77 F N 1.311 121.275 119.950 0.022 0.000 2.654 77 F HA 0.404 4.932 4.527 0.001 0.000 0.314 77 F C 0.349 176.204 175.800 0.092 0.000 1.116 77 F CA -0.287 57.787 58.000 0.123 0.000 1.017 77 F CB 1.034 40.083 39.000 0.081 0.000 1.285 77 F HN 0.289 nan 8.300 nan 0.000 0.448 78 T N 3.628 117.798 114.554 -0.639 0.000 3.571 78 T HA 0.325 4.676 4.350 0.002 0.000 0.217 78 T C -0.312 173.906 174.700 -0.803 0.000 0.925 78 T CA -0.077 61.738 62.100 -0.475 0.000 1.376 78 T CB 0.180 68.917 68.868 -0.218 0.000 1.375 78 T HN 0.655 nan 8.240 nan 0.000 0.404 79 R N 0.835 120.915 120.500 -0.701 0.000 2.867 79 R HA 0.695 5.036 4.340 0.002 0.000 0.268 79 R C -1.001 175.133 176.300 -0.277 0.000 1.014 79 R CA -0.973 54.860 56.100 -0.444 0.000 0.946 79 R CB 1.859 32.069 30.300 -0.150 0.000 1.208 79 R HN 0.044 nan 8.270 nan 0.000 0.477 80 K N 0.575 121.009 120.400 0.056 0.000 2.202 80 K HA 0.236 4.557 4.320 0.002 0.000 0.264 80 K C -1.289 175.386 176.600 0.125 0.000 1.010 80 K CA -0.399 56.019 56.287 0.219 0.000 0.940 80 K CB 1.122 33.759 32.500 0.228 0.000 0.983 80 K HN 0.600 nan 8.250 nan 0.000 0.475 81 C N 3.921 123.311 119.300 0.150 0.000 2.547 81 C HA 0.599 5.060 4.460 0.002 0.000 0.327 81 C C 0.375 175.406 174.990 0.068 0.000 1.076 81 C CA 0.689 59.756 59.018 0.081 0.000 1.390 81 C CB -0.752 27.023 27.740 0.058 0.000 1.918 81 C HN 1.121 nan 8.230 nan 0.000 0.438 82 G N 5.375 114.205 108.800 0.050 0.000 2.539 82 G HA2 -0.178 3.783 3.960 0.002 0.000 0.256 82 G HA3 -0.178 3.783 3.960 0.002 0.000 0.256 82 G C 0.558 175.486 174.900 0.046 0.000 1.233 82 G CA 0.548 45.671 45.100 0.038 0.000 0.936 82 G HN 0.608 nan 8.290 nan 0.000 0.571 83 E N -0.066 120.155 120.200 0.035 0.000 2.201 83 E HA 0.105 4.456 4.350 0.002 0.000 0.193 83 E C 2.099 178.721 176.600 0.037 0.000 0.957 83 E CA 1.650 58.071 56.400 0.034 0.000 0.858 83 E CB 0.120 29.833 29.700 0.022 0.000 0.816 83 E HN 0.929 nan 8.360 nan 0.000 0.475 84 T N -1.335 113.238 114.554 0.030 0.000 3.393 84 T HA 0.751 5.102 4.350 0.002 0.000 0.255 84 T C -0.091 174.621 174.700 0.020 0.000 1.008 84 T CA -0.229 61.884 62.100 0.022 0.000 1.053 84 T CB 0.315 69.183 68.868 0.000 0.000 1.120 84 T HN 0.098 nan 8.240 nan 0.000 0.538 85 A N 1.403 124.259 122.820 0.060 0.000 2.601 85 A HA 0.835 5.156 4.320 0.002 0.000 0.291 85 A C -1.821 175.865 177.584 0.170 0.000 1.075 85 A CA -1.178 50.875 52.037 0.027 0.000 0.671 85 A CB 1.193 20.187 19.000 -0.010 0.000 1.277 85 A HN 1.157 nan 8.150 nan 0.000 0.417 86 F N 0.448 120.421 119.950 0.039 0.000 2.654 86 F HA 0.690 5.218 4.527 0.002 0.000 0.314 86 F C -1.047 174.756 175.800 0.005 0.000 1.116 86 F CA -1.366 56.665 58.000 0.052 0.000 1.017 86 F CB 0.743 39.874 39.000 0.219 0.000 1.285 86 F HN 0.618 nan 8.300 nan 0.000 0.448 87 I N 1.943 122.594 120.570 0.135 0.000 2.499 87 I HA 0.921 5.092 4.170 0.002 0.000 0.296 87 I C -0.146 176.045 176.117 0.124 0.000 0.992 87 I CA -0.845 60.479 61.300 0.040 0.000 1.297 87 I CB 0.667 38.659 38.000 -0.013 0.000 1.410 87 I HN 1.077 nan 8.210 nan 0.000 0.507 88 A N 5.844 128.736 122.820 0.119 0.000 2.602 88 A HA 0.839 5.160 4.320 0.002 0.000 0.290 88 A C -2.946 174.701 177.584 0.105 0.000 1.114 88 A CA -1.223 50.913 52.037 0.166 0.000 0.683 88 A CB 1.512 20.765 19.000 0.422 0.000 1.281 88 A HN 0.642 nan 8.150 nan 0.000 0.416 89 P HA 0.097 nan 4.420 nan 0.000 0.271 89 P C -0.745 176.616 177.300 0.101 0.000 1.218 89 P CA 0.048 63.195 63.100 0.077 0.000 0.780 89 P CB 0.580 32.318 31.700 0.064 0.000 0.901 90 Q N 1.730 121.585 119.800 0.091 0.000 2.352 90 Q HA 0.351 4.692 4.340 0.002 0.000 0.260 90 Q C -0.809 175.258 176.000 0.111 0.000 0.976 90 Q CA -0.080 55.794 55.803 0.118 0.000 0.881 90 Q CB 0.170 28.970 28.738 0.103 0.000 1.235 90 Q HN 0.708 nan 8.270 nan 0.000 0.419 91 C N 1.135 120.513 119.300 0.130 0.000 3.284 91 C HA 0.557 5.018 4.460 0.002 0.000 0.338 91 C C -0.460 174.531 174.990 0.001 0.000 1.237 91 C CA -1.130 57.933 59.018 0.075 0.000 1.276 91 C CB 1.160 28.947 27.740 0.078 0.000 1.601 91 C HN 0.940 nan 8.230 nan 0.000 0.494 95 P HA 0.372 nan 4.420 nan 0.000 0.226 95 P C -0.621 176.695 177.300 0.027 0.000 1.783 95 P CA 0.216 63.300 63.100 -0.025 0.000 0.980 95 P CB 0.139 31.807 31.700 -0.053 0.000 1.967 96 I N 0.315 120.920 120.570 0.060 0.000 2.752 96 I HA 0.292 4.463 4.170 0.002 0.000 0.295 96 I C -0.010 176.094 176.117 -0.020 0.000 1.219 96 I CA -0.797 60.480 61.300 -0.039 0.000 1.030 96 I CB 2.919 40.893 38.000 -0.042 0.000 1.259 96 I HN 0.024 nan 8.210 nan 0.000 0.423 97 E N 4.301 124.420 120.200 -0.135 0.000 2.073 97 E HA 0.273 4.624 4.350 0.002 0.000 0.269 97 E C -1.516 174.948 176.600 -0.227 0.000 0.917 97 E CA -0.524 55.850 56.400 -0.043 0.000 0.757 97 E CB 1.178 30.916 29.700 0.064 0.000 1.111 97 E HN 0.286 nan 8.360 nan 0.000 0.410 98 W N 2.848 124.144 121.300 -0.006 0.000 2.316 98 W HA 0.351 5.013 4.660 0.002 0.000 0.311 98 W C -0.358 176.111 176.519 -0.084 0.000 1.217 98 W CA -0.375 56.953 57.345 -0.028 0.000 1.199 98 W CB 0.796 30.350 29.460 0.156 0.000 1.202 98 W HN 0.140 nan 8.180 nan 0.000 0.528 99 V N 3.794 123.684 119.914 -0.039 0.000 2.656 99 V HA 0.489 4.610 4.120 0.002 0.000 0.307 99 V C -0.654 175.396 176.094 -0.074 0.000 1.051 99 V CA -1.089 61.174 62.300 -0.062 0.000 0.893 99 V CB 1.813 33.517 31.823 -0.199 0.000 0.999 99 V HN 0.666 nan 8.190 nan 0.000 0.426 100 C N 5.459 124.722 119.300 -0.062 0.000 2.498 100 C HA 0.816 5.277 4.460 0.002 0.000 0.316 100 C C -0.282 174.449 174.990 -0.431 0.000 1.209 100 C CA -0.561 58.292 59.018 -0.275 0.000 1.518 100 C CB 1.270 28.858 27.740 -0.253 0.000 2.147 100 C HN 1.033 nan 8.230 nan 0.000 0.483 101 R N 2.762 122.903 120.500 -0.599 0.000 2.750 101 R HA 0.528 4.869 4.340 0.002 0.000 0.281 101 R C 0.134 176.161 176.300 -0.455 0.000 0.972 101 R CA -0.676 55.147 56.100 -0.461 0.000 0.912 101 R CB 1.714 31.772 30.300 -0.403 0.000 1.187 101 R HN 0.654 nan 8.270 nan 0.000 0.464 102 R N 1.440 121.828 120.500 -0.186 0.000 2.257 102 R HA 0.367 4.708 4.340 0.002 0.000 0.195 102 R C -0.197 176.071 176.300 -0.054 0.000 0.921 102 R CA 0.960 57.009 56.100 -0.085 0.000 1.069 102 R CB 0.735 31.106 30.300 0.119 0.000 1.115 102 R HN 0.580 nan 8.270 nan 0.000 0.571 103 I N 1.045 121.592 120.570 -0.037 0.000 2.545 103 I HA 0.504 4.674 4.170 0.002 0.000 0.292 103 I C -0.777 175.338 176.117 -0.002 0.000 1.040 103 I CA -1.506 59.758 61.300 -0.060 0.000 1.068 103 I CB 2.183 40.139 38.000 -0.073 0.000 1.251 103 I HN 0.082 nan 8.210 nan 0.000 0.424 104 A N 4.364 127.207 122.820 0.038 0.000 2.366 104 A HA 0.816 5.137 4.320 0.002 0.000 0.272 104 A C -0.160 177.541 177.584 0.196 0.000 1.135 104 A CA 0.121 52.230 52.037 0.121 0.000 0.804 104 A CB 0.292 19.456 19.000 0.273 0.000 1.064 104 A HN 0.767 nan 8.150 nan 0.000 0.499 105 T N 0.572 115.263 114.554 0.228 0.000 2.762 105 T HA 0.647 4.998 4.350 0.002 0.000 0.301 105 T C 0.976 175.822 174.700 0.244 0.000 1.299 105 T CA 0.102 62.346 62.100 0.239 0.000 1.005 105 T CB 0.758 69.760 68.868 0.223 0.000 1.377 105 T HN 2.023 nan 8.240 nan 0.000 0.504 106 G N 1.449 110.375 108.800 0.210 0.000 2.606 106 G HA2 -0.369 3.592 3.960 0.002 0.000 0.497 106 G HA3 -0.369 3.592 3.960 0.002 0.000 0.497 106 G C 1.421 176.423 174.900 0.170 0.000 1.309 106 G CA 2.130 47.332 45.100 0.170 0.000 0.936 106 G HN 1.409 nan 8.290 nan 0.000 0.550 107 S N -0.888 114.899 115.700 0.145 0.000 2.451 107 S HA -0.353 4.118 4.470 0.002 0.000 0.272 107 S C 2.107 176.794 174.600 0.144 0.000 1.136 107 S CA 3.057 61.330 58.200 0.122 0.000 1.209 107 S CB -0.639 62.639 63.200 0.129 0.000 1.130 107 S HN 1.216 nan 8.310 nan 0.000 0.440 108 F N 1.986 121.993 119.950 0.094 0.000 2.087 108 F HA -0.141 4.387 4.527 0.002 0.000 0.299 108 F C 2.055 177.908 175.800 0.088 0.000 1.100 108 F CA 2.173 60.236 58.000 0.104 0.000 1.226 108 F CB -0.536 38.544 39.000 0.134 0.000 0.983 108 F HN 0.279 nan 8.300 nan 0.000 0.479 109 L N 0.120 121.465 121.223 0.202 0.000 1.990 109 L HA -0.306 4.035 4.340 0.002 0.000 0.213 109 L C 2.595 179.444 176.870 -0.035 0.000 1.072 109 L CA 2.123 57.017 54.840 0.091 0.000 0.755 109 L CB -0.977 41.167 42.059 0.141 0.000 0.889 109 L HN 0.125 nan 8.230 nan 0.000 0.432 110 K N 0.268 120.664 120.400 -0.007 0.000 2.103 110 K HA -0.188 4.133 4.320 0.002 0.000 0.207 110 K C 2.237 178.786 176.600 -0.085 0.000 1.048 110 K CA 1.434 57.702 56.287 -0.031 0.000 0.930 110 K CB 0.058 32.553 32.500 -0.007 0.000 0.716 110 K HN 0.278 nan 8.250 nan 0.000 0.444 111 R N -0.245 120.168 120.500 -0.144 0.000 2.161 111 R HA 0.070 4.411 4.340 0.002 0.000 0.213 111 R C 0.192 176.333 176.300 -0.265 0.000 1.055 111 R CA 0.452 56.440 56.100 -0.187 0.000 0.996 111 R CB 0.138 30.328 30.300 -0.183 0.000 0.901 111 R HN 0.136 nan 8.270 nan 0.000 0.456 112 N N 2.069 120.537 118.700 -0.387 0.000 2.851 112 N HA 0.188 4.929 4.740 0.002 0.000 0.248 112 N C -2.642 172.753 175.510 -0.191 0.000 1.221 112 N CA -1.204 51.629 53.050 -0.362 0.000 0.847 112 N CB 1.669 39.747 38.487 -0.681 0.000 1.150 112 N HN 0.038 nan 8.380 nan 0.000 0.507 113 P HA 0.044 nan 4.420 nan 0.000 0.263 113 P C 0.889 178.155 177.300 -0.056 0.000 1.195 113 P CA 0.900 63.959 63.100 -0.068 0.000 0.762 113 P CB 1.036 32.704 31.700 -0.053 0.000 0.799 114 G N 2.260 111.038 108.800 -0.037 0.000 2.376 114 G HA2 -0.214 3.747 3.960 0.002 0.000 0.208 114 G HA3 -0.214 3.747 3.960 0.002 0.000 0.208 114 G C -0.074 174.801 174.900 -0.041 0.000 1.032 114 G CA -0.160 44.920 45.100 -0.033 0.000 0.641 114 G HN 0.505 nan 8.290 nan 0.000 0.503 115 V N 3.584 123.465 119.914 -0.056 0.000 2.400 115 V HA 0.280 4.401 4.120 0.002 0.000 0.263 115 V C 1.074 177.182 176.094 0.023 0.000 1.026 115 V CA 0.521 62.776 62.300 -0.075 0.000 1.077 115 V CB 0.722 32.549 31.823 0.006 0.000 1.054 115 V HN 0.520 nan 8.190 nan 0.000 0.477 116 K N 4.120 124.539 120.400 0.032 0.000 2.436 116 K HA 0.067 4.388 4.320 0.002 0.000 0.275 116 K C 0.581 177.248 176.600 0.112 0.000 0.999 116 K CA -0.311 56.019 56.287 0.070 0.000 0.980 116 K CB 0.612 33.151 32.500 0.066 0.000 0.919 116 K HN 0.826 nan 8.250 nan 0.000 0.484 117 E N 1.893 122.162 120.200 0.116 0.000 2.481 117 E HA -0.038 4.313 4.350 0.002 0.000 0.263 117 E C 0.585 177.266 176.600 0.135 0.000 0.992 117 E CA 1.210 57.698 56.400 0.147 0.000 0.938 117 E CB 0.162 29.948 29.700 0.143 0.000 0.933 117 E HN 0.799 nan 8.360 nan 0.000 0.453 118 G N 3.144 112.031 108.800 0.145 0.000 2.254 118 G HA2 -0.336 3.625 3.960 0.002 0.000 0.225 118 G HA3 -0.336 3.625 3.960 0.002 0.000 0.225 118 G C -0.157 174.763 174.900 0.034 0.000 1.003 118 G CA 0.034 45.198 45.100 0.107 0.000 0.622 118 G HN 0.682 nan 8.290 nan 0.000 0.507 119 Y N 3.437 123.661 120.300 -0.126 0.000 2.865 119 Y HA 0.336 4.887 4.550 0.002 0.000 0.338 119 Y C 0.852 176.456 175.900 -0.492 0.000 1.269 119 Y CA 0.805 58.736 58.100 -0.282 0.000 1.585 119 Y CB 0.368 38.620 38.460 -0.347 0.000 1.224 119 Y HN 0.186 nan 8.280 nan 0.000 0.554 120 K N 7.071 127.020 120.400 -0.752 0.000 2.201 120 K HA 0.252 4.573 4.320 0.002 0.000 0.278 120 K C -1.290 174.685 176.600 -1.042 0.000 1.027 120 K CA -0.458 55.373 56.287 -0.760 0.000 0.909 120 K CB 0.870 33.016 32.500 -0.590 0.000 1.062 120 K HN 0.497 nan 8.250 nan 0.000 0.465 121 F N 1.923 121.545 119.950 -0.547 0.000 2.415 121 F HA 0.206 4.734 4.527 0.002 0.000 0.348 121 F C 0.912 176.371 175.800 -0.568 0.000 1.119 121 F CA -0.490 57.281 58.000 -0.383 0.000 1.069 121 F CB 0.722 39.578 39.000 -0.240 0.000 1.124 121 F HN 0.593 nan 8.300 nan 0.000 0.472 122 Y N 2.110 122.448 120.300 0.062 0.000 2.436 122 Y HA 0.058 4.609 4.550 0.001 0.000 0.288 122 Y C -0.465 175.448 175.900 0.023 0.000 1.112 122 Y CA 0.493 58.605 58.100 0.019 0.000 1.220 122 Y CB -1.267 37.185 38.460 -0.013 0.000 1.073 122 Y HN 0.451 nan 8.280 nan 0.000 0.552 123 P HA -0.121 nan 4.420 nan 0.000 0.216 123 P C -2.182 175.108 177.300 -0.016 0.000 1.150 123 P CA 1.396 64.522 63.100 0.043 0.000 0.843 123 P CB -0.895 30.809 31.700 0.006 0.000 0.787 124 P HA 0.159 nan 4.420 nan 0.000 0.287 124 P C -0.617 176.526 177.300 -0.262 0.000 1.292 124 P CA -0.601 62.404 63.100 -0.159 0.000 0.879 124 P CB 1.101 32.636 31.700 -0.275 0.000 1.214 125 K N 0.371 120.552 120.400 -0.364 0.000 2.504 125 K HA 0.147 4.468 4.320 0.002 0.000 0.278 125 K C -0.341 176.013 176.600 -0.410 0.000 1.025 125 K CA 0.337 56.319 56.287 -0.508 0.000 1.093 125 K CB -0.386 31.449 32.500 -1.108 0.000 0.873 125 K HN 0.235 nan 8.250 nan 0.000 0.483 126 V N 4.272 124.033 119.914 -0.255 0.000 2.483 126 V HA 0.272 4.393 4.120 0.002 0.000 0.297 126 V C -0.187 175.843 176.094 -0.108 0.000 1.027 126 V CA -0.674 61.543 62.300 -0.139 0.000 0.855 126 V CB 1.782 33.592 31.823 -0.022 0.000 0.995 126 V HN 0.681 nan 8.190 nan 0.000 0.424 127 E N 5.161 125.261 120.200 -0.167 0.000 2.343 127 E HA 0.702 5.053 4.350 0.002 0.000 0.270 127 E C -1.606 174.704 176.600 -0.484 0.000 0.895 127 E CA -0.927 55.319 56.400 -0.257 0.000 0.767 127 E CB 2.804 32.347 29.700 -0.261 0.000 1.248 127 E HN 0.451 nan 8.360 nan 0.000 0.440 128 L N -0.860 120.018 121.223 -0.574 0.000 2.408 128 L HA 0.608 4.949 4.340 0.002 0.000 0.268 128 L C -1.203 175.355 176.870 -0.520 0.000 0.986 128 L CA -0.757 53.581 54.840 -0.837 0.000 0.820 128 L CB -0.017 41.218 42.059 -1.373 0.000 1.303 128 L HN 0.575 nan 8.230 nan 0.000 0.411 129 F N 2.206 121.967 119.950 -0.315 0.000 2.427 129 F HA 0.699 5.227 4.527 0.002 0.000 0.346 129 F C 1.292 176.871 175.800 -0.369 0.000 1.120 129 F CA -0.882 56.973 58.000 -0.242 0.000 1.033 129 F CB 1.690 40.594 39.000 -0.160 0.000 1.126 129 F HN 0.659 nan 8.300 nan 0.000 0.462 130 F N 2.454 122.199 119.950 -0.342 0.000 2.586 130 F HA 0.153 4.681 4.527 0.002 0.000 0.335 130 F C 0.959 176.459 175.800 -0.499 0.000 1.210 130 F CA -1.410 56.024 58.000 -0.942 0.000 1.359 130 F CB -0.109 37.824 39.000 -1.779 0.000 1.142 130 F HN 0.619 nan 8.300 nan 0.000 0.606 131 K N 1.373 121.477 120.400 -0.493 0.000 2.390 131 K HA -0.207 4.114 4.320 0.002 0.000 0.243 131 K C 0.145 176.662 176.600 -0.138 0.000 1.048 131 K CA 0.977 57.134 56.287 -0.216 0.000 1.130 131 K CB -1.080 31.330 32.500 -0.150 0.000 0.719 131 K HN 0.729 nan 8.250 nan 0.000 0.467 132 D N 1.554 121.907 120.400 -0.078 0.000 2.357 132 D HA -0.152 4.489 4.640 0.002 0.000 0.216 132 D C 0.083 176.358 176.300 -0.041 0.000 0.973 132 D CA 1.469 55.443 54.000 -0.042 0.000 0.912 132 D CB -0.311 40.480 40.800 -0.016 0.000 0.900 132 D HN 0.781 nan 8.370 nan 0.000 0.501 133 D N 0.740 121.112 120.400 -0.047 0.000 3.434 133 D HA -0.153 4.488 4.640 0.002 0.000 0.215 133 D C 0.927 177.206 176.300 -0.035 0.000 1.157 133 D CA 0.448 54.427 54.000 -0.035 0.000 0.785 133 D CB 0.581 41.362 40.800 -0.032 0.000 1.164 133 D HN 0.122 nan 8.370 nan 0.000 0.580 134 A N 3.742 126.547 122.820 -0.025 0.000 2.292 134 A HA -0.206 4.115 4.320 0.002 0.000 0.209 134 A C 1.286 178.854 177.584 -0.027 0.000 1.209 134 A CA 0.540 52.562 52.037 -0.025 0.000 0.746 134 A CB -0.383 18.607 19.000 -0.017 0.000 0.764 134 A HN 0.666 nan 8.150 nan 0.000 0.492 135 N N 1.123 119.807 118.700 -0.027 0.000 2.031 135 N HA -0.095 4.646 4.740 0.002 0.000 0.226 135 N C 1.208 176.696 175.510 -0.037 0.000 1.175 135 N CA 1.226 54.262 53.050 -0.024 0.000 0.987 135 N CB -0.880 37.597 38.487 -0.016 0.000 1.230 135 N HN 0.736 nan 8.380 nan 0.000 0.452 136 N N 0.350 119.027 118.700 -0.038 0.000 2.415 136 N HA -0.091 4.649 4.740 0.002 0.000 0.176 136 N C -0.820 174.637 175.510 -0.089 0.000 1.042 136 N CA 0.427 53.444 53.050 -0.055 0.000 0.902 136 N CB -0.359 38.106 38.487 -0.036 0.000 0.986 136 N HN 0.299 nan 8.380 nan 0.000 0.447 137 D N 1.028 121.377 120.400 -0.086 0.000 3.025 137 D HA -0.153 4.488 4.640 0.002 0.000 0.201 137 D C -1.709 174.487 176.300 -0.172 0.000 1.267 137 D CA 0.179 54.106 54.000 -0.121 0.000 0.736 137 D CB -0.924 39.814 40.800 -0.103 0.000 0.883 137 D HN 0.342 nan 8.370 nan 0.000 0.388 138 P HA -0.084 nan 4.420 nan 0.000 0.302 138 P C -0.150 177.105 177.300 -0.076 0.000 1.301 138 P CA -0.054 62.987 63.100 -0.099 0.000 0.770 138 P CB 0.438 32.161 31.700 0.039 0.000 1.458 139 Q N -1.205 118.656 119.800 0.101 0.000 2.325 139 Q HA 0.322 4.663 4.340 0.002 0.000 0.270 139 Q C -1.639 174.598 176.000 0.395 0.000 1.020 139 Q CA -0.621 55.390 55.803 0.346 0.000 0.785 139 Q CB 0.800 29.737 28.738 0.331 0.000 1.259 139 Q HN 0.286 nan 8.270 nan 0.000 0.452 140 W N 1.703 123.047 121.300 0.072 0.000 2.516 140 W HA 0.393 5.054 4.660 0.001 0.000 0.343 140 W C 0.236 176.734 176.519 -0.034 0.000 1.094 140 W CA -0.850 56.492 57.345 -0.006 0.000 1.250 140 W CB 1.843 31.277 29.460 -0.043 0.000 1.308 140 W HN 0.646 nan 8.180 nan 0.000 0.588 141 S N 0.465 116.220 115.700 0.092 0.000 2.601 141 S HA 0.111 4.582 4.470 0.002 0.000 0.271 141 S C 0.831 175.444 174.600 0.021 0.000 1.305 141 S CA -0.367 57.848 58.200 0.025 0.000 1.022 141 S CB 1.402 64.581 63.200 -0.034 0.000 0.940 141 S HN 0.624 nan 8.310 nan 0.000 0.525 142 E N 0.515 120.738 120.200 0.039 0.000 2.331 142 E HA -0.169 4.182 4.350 0.002 0.000 0.199 142 E C 1.038 177.657 176.600 0.032 0.000 1.008 142 E CA 1.102 57.548 56.400 0.076 0.000 0.843 142 E CB 0.023 29.792 29.700 0.115 0.000 0.761 142 E HN 0.810 nan 8.360 nan 0.000 0.507 143 E N -0.336 119.849 120.200 -0.026 0.000 2.318 143 E HA -0.050 4.300 4.350 0.002 0.000 0.193 143 E C 1.610 178.109 176.600 -0.168 0.000 0.998 143 E CA 0.421 56.780 56.400 -0.069 0.000 0.859 143 E CB 0.263 29.926 29.700 -0.061 0.000 0.812 143 E HN 0.267 nan 8.360 nan 0.000 0.492 144 Q N -0.082 119.555 119.800 -0.271 0.000 2.331 144 Q HA 0.067 4.408 4.340 0.002 0.000 0.203 144 Q C 1.996 177.580 176.000 -0.694 0.000 0.944 144 Q CA 0.425 55.884 55.803 -0.573 0.000 0.892 144 Q CB 0.242 28.445 28.738 -0.891 0.000 0.983 144 Q HN 0.289 nan 8.270 nan 0.000 0.482 145 L N 0.497 121.546 121.223 -0.290 0.000 2.095 145 L HA -0.098 4.243 4.340 0.002 0.000 0.204 145 L C 2.078 178.859 176.870 -0.149 0.000 1.080 145 L CA 0.815 55.614 54.840 -0.067 0.000 0.759 145 L CB 0.007 42.187 42.059 0.200 0.000 0.914 145 L HN 0.254 nan 8.230 nan 0.000 0.439 146 I N -0.057 120.458 120.570 -0.091 0.000 2.179 146 I HA -0.259 3.912 4.170 0.002 0.000 0.242 146 I C 2.627 178.676 176.117 -0.114 0.000 1.088 146 I CA 1.218 62.483 61.300 -0.060 0.000 1.357 146 I CB -0.509 37.475 38.000 -0.026 0.000 1.051 146 I HN 0.234 nan 8.210 nan 0.000 0.409 147 A N 0.696 123.413 122.820 -0.172 0.000 2.121 147 A HA 0.010 4.331 4.320 0.002 0.000 0.218 147 A C 2.477 179.940 177.584 -0.202 0.000 1.154 147 A CA 1.342 53.277 52.037 -0.170 0.000 0.679 147 A CB -0.558 18.327 19.000 -0.192 0.000 0.795 147 A HN 0.437 nan 8.150 nan 0.000 0.458 148 A N -0.333 122.295 122.820 -0.319 0.000 1.972 148 A HA -0.015 4.306 4.320 0.002 0.000 0.219 148 A C 1.256 178.742 177.584 -0.165 0.000 1.169 148 A CA 1.329 53.150 52.037 -0.361 0.000 0.635 148 A CB -0.408 18.120 19.000 -0.786 0.000 0.810 148 A HN 0.527 nan 8.150 nan 0.000 0.446 149 K N -1.463 118.868 120.400 -0.115 0.000 3.150 149 K HA -0.165 4.156 4.320 0.002 0.000 0.267 149 K C -0.647 176.067 176.600 0.190 0.000 1.028 149 K CA 0.553 56.859 56.287 0.031 0.000 0.753 149 K CB -2.111 30.407 32.500 0.031 0.000 1.288 149 K HN 0.606 nan 8.250 nan 0.000 0.473 150 F N -0.595 119.411 119.950 0.092 0.000 2.490 150 F HA 0.126 4.653 4.527 0.001 0.000 0.336 150 F C 1.294 177.036 175.800 -0.097 0.000 1.178 150 F CA -0.752 57.255 58.000 0.012 0.000 1.301 150 F CB 0.936 40.124 39.000 0.314 0.000 1.175 150 F HN 0.247 nan 8.300 nan 0.000 0.593 151 C N 4.366 123.493 119.300 -0.288 0.000 2.727 151 C HA 0.562 5.023 4.460 0.002 0.000 0.369 151 C C -1.338 173.334 174.990 -0.530 0.000 1.067 151 C CA -0.841 58.042 59.018 -0.224 0.000 1.273 151 C CB -0.858 26.811 27.740 -0.119 0.000 1.778 151 C HN 0.647 nan 8.230 nan 0.000 0.467 152 F N 4.293 124.275 119.950 0.052 0.000 2.540 152 F HA 0.679 5.207 4.527 0.001 0.000 0.317 152 F C 0.907 176.717 175.800 0.017 0.000 1.104 152 F CA 0.090 58.098 58.000 0.014 0.000 0.913 152 F CB 1.735 40.737 39.000 0.005 0.000 1.170 152 F HN 0.981 nan 8.300 nan 0.000 0.450 153 A N 1.675 124.595 122.820 0.167 0.000 2.816 153 A HA 0.084 4.405 4.320 0.002 0.000 0.270 153 A C 1.665 179.293 177.584 0.073 0.000 1.413 153 A CA 1.624 53.722 52.037 0.101 0.000 0.866 153 A CB -1.981 17.082 19.000 0.105 0.000 1.032 153 A HN 2.416 nan 8.150 nan 0.000 0.642 154 G N -2.748 106.087 108.800 0.057 0.000 2.213 154 G HA2 -0.177 3.784 3.960 0.002 0.000 0.236 154 G HA3 -0.177 3.784 3.960 0.002 0.000 0.236 154 G C 0.186 175.116 174.900 0.050 0.000 0.991 154 G CA 0.298 45.420 45.100 0.038 0.000 0.629 154 G HN 1.561 nan 8.290 nan 0.000 0.517 155 L N 2.699 123.975 121.223 0.088 0.000 2.363 155 L HA 0.411 4.752 4.340 0.002 0.000 0.286 155 L C 0.722 177.664 176.870 0.121 0.000 1.106 155 L CA -0.752 54.148 54.840 0.100 0.000 0.859 155 L CB 0.540 42.672 42.059 0.122 0.000 1.223 155 L HN 0.273 nan 8.230 nan 0.000 0.446 156 L N 6.834 128.105 121.223 0.081 0.000 2.477 156 L HA 0.173 4.514 4.340 0.002 0.000 0.272 156 L C -0.069 176.873 176.870 0.120 0.000 1.157 156 L CA 0.329 55.221 54.840 0.086 0.000 0.889 156 L CB 0.734 42.823 42.059 0.050 0.000 1.158 156 L HN 0.486 nan 8.230 nan 0.000 0.473 157 I N 6.185 126.865 120.570 0.183 0.000 2.301 157 I HA 0.308 4.479 4.170 0.002 0.000 0.292 157 I C 0.815 177.008 176.117 0.126 0.000 1.046 157 I CA -0.145 61.271 61.300 0.193 0.000 1.282 157 I CB 0.958 39.156 38.000 0.329 0.000 1.409 157 I HN 0.720 nan 8.210 nan 0.000 0.484 158 G N 3.869 112.721 108.800 0.086 0.000 3.247 158 G HA2 0.224 4.185 3.960 0.002 0.000 0.226 158 G HA3 0.224 4.185 3.960 0.002 0.000 0.226 158 G C 0.257 175.190 174.900 0.055 0.000 1.220 158 G CA -0.089 45.044 45.100 0.055 0.000 0.875 158 G HN 0.438 nan 8.290 nan 0.000 0.606 159 Q N -0.207 119.615 119.800 0.037 0.000 1.978 159 Q HA -0.196 4.145 4.340 0.002 0.000 0.211 159 Q C 2.318 178.343 176.000 0.042 0.000 1.013 159 Q CA 3.814 59.643 55.803 0.042 0.000 0.869 159 Q CB -1.398 27.354 28.738 0.024 0.000 0.953 159 Q HN 0.504 nan 8.270 nan 0.000 0.415 160 T N 0.517 115.077 114.554 0.010 0.000 2.624 160 T HA -0.232 4.119 4.350 0.002 0.000 0.268 160 T C 1.655 176.352 174.700 -0.005 0.000 1.041 160 T CA 1.898 63.987 62.100 -0.018 0.000 1.159 160 T CB -0.488 68.352 68.868 -0.047 0.000 0.863 160 T HN 0.439 nan 8.240 nan 0.000 0.434 161 E N 0.454 120.661 120.200 0.011 0.000 2.072 161 E HA -0.022 4.329 4.350 0.002 0.000 0.191 161 E C 2.377 178.973 176.600 -0.007 0.000 0.985 161 E CA 0.469 56.869 56.400 0.001 0.000 0.801 161 E CB -0.661 29.067 29.700 0.046 0.000 0.750 161 E HN 0.280 nan 8.360 nan 0.000 0.452 162 V N 1.138 121.094 119.914 0.071 0.000 2.427 162 V HA -0.228 3.893 4.120 0.002 0.000 0.248 162 V C 1.669 177.815 176.094 0.086 0.000 1.051 162 V CA 1.928 64.313 62.300 0.143 0.000 1.048 162 V CB -0.423 31.531 31.823 0.218 0.000 0.666 162 V HN 0.196 nan 8.190 nan 0.000 0.456 163 D N -0.527 119.929 120.400 0.094 0.000 2.178 163 D HA -0.008 4.633 4.640 0.002 0.000 0.202 163 D C 1.068 177.424 176.300 0.094 0.000 0.974 163 D CA 0.555 54.646 54.000 0.152 0.000 0.841 163 D CB -0.018 40.895 40.800 0.189 0.000 0.953 163 D HN 0.366 nan 8.370 nan 0.000 0.478 167 H N 2.721 121.642 119.070 -0.249 0.000 2.353 167 H HA 0.417 4.974 4.556 0.002 0.000 0.300 167 H C 2.522 177.733 175.328 -0.195 0.000 1.090 167 H CA 2.236 58.110 56.048 -0.290 0.000 1.327 167 H CB -0.419 29.045 29.762 -0.496 0.000 1.383 167 H HN 0.677 nan 8.280 nan 0.000 0.508 168 A N -0.363 122.424 122.820 -0.055 0.000 1.930 168 A HA -0.171 4.150 4.320 0.002 0.000 0.217 168 A C 2.397 180.048 177.584 0.111 0.000 1.175 168 A CA 1.957 53.997 52.037 0.004 0.000 0.627 168 A CB -0.818 18.148 19.000 -0.057 0.000 0.815 168 A HN 0.432 nan 8.150 nan 0.000 0.443 169 T N -0.554 114.067 114.554 0.113 0.000 2.708 169 T HA -0.191 4.160 4.350 0.002 0.000 0.266 169 T C 2.094 176.889 174.700 0.159 0.000 1.037 169 T CA 1.649 63.870 62.100 0.202 0.000 1.146 169 T CB -0.231 68.763 68.868 0.211 0.000 0.865 169 T HN 0.636 nan 8.240 nan 0.000 0.435 170 Q N 0.299 120.136 119.800 0.061 0.000 2.084 170 Q HA -0.100 4.241 4.340 0.002 0.000 0.202 170 Q C 2.502 178.585 176.000 0.138 0.000 0.978 170 Q CA 1.443 57.273 55.803 0.046 0.000 0.844 170 Q CB -0.259 28.426 28.738 -0.089 0.000 0.898 170 Q HN 0.550 nan 8.270 nan 0.000 0.426 171 A N 0.729 123.601 122.820 0.086 0.000 1.877 171 A HA -0.171 4.150 4.320 0.002 0.000 0.216 171 A C 1.957 179.634 177.584 0.156 0.000 1.186 171 A CA 1.342 53.441 52.037 0.103 0.000 0.620 171 A CB -0.680 18.351 19.000 0.051 0.000 0.822 171 A HN 0.466 nan 8.150 nan 0.000 0.443 172 I N -1.873 118.795 120.570 0.163 0.000 2.286 172 I HA -0.227 3.944 4.170 0.002 0.000 0.248 172 I C 2.350 178.583 176.117 0.194 0.000 1.115 172 I CA 1.462 62.859 61.300 0.162 0.000 1.392 172 I CB -0.406 37.685 38.000 0.152 0.000 1.065 172 I HN 0.441 nan 8.210 nan 0.000 0.418 173 F N 2.196 122.205 119.950 0.098 0.000 2.026 173 F HA -0.255 4.273 4.527 0.001 0.000 0.296 173 F C 2.496 178.353 175.800 0.095 0.000 1.133 173 F CA 1.974 60.029 58.000 0.092 0.000 1.188 173 F CB -0.337 38.696 39.000 0.055 0.000 0.968 173 F HN -0.009 nan 8.300 nan 0.000 0.476 174 E N 0.422 120.816 120.200 0.324 0.000 2.130 174 E HA -0.263 4.088 4.350 0.002 0.000 0.196 174 E C 2.311 179.017 176.600 0.177 0.000 0.998 174 E CA 1.897 58.449 56.400 0.252 0.000 0.806 174 E CB -0.341 29.578 29.700 0.366 0.000 0.738 174 E HN 0.533 nan 8.360 nan 0.000 0.459 175 I N 0.728 121.416 120.570 0.195 0.000 2.179 175 I HA -0.279 3.892 4.170 0.002 0.000 0.242 175 I C 2.341 178.485 176.117 0.045 0.000 1.088 175 I CA 1.071 62.489 61.300 0.195 0.000 1.357 175 I CB -0.292 37.804 38.000 0.160 0.000 1.051 175 I HN 0.132 nan 8.210 nan 0.000 0.409 176 L N 0.294 121.504 121.223 -0.022 0.000 2.093 176 L HA -0.184 4.157 4.340 0.002 0.000 0.208 176 L C 2.592 179.366 176.870 -0.160 0.000 1.085 176 L CA 1.207 55.997 54.840 -0.083 0.000 0.755 176 L CB -0.619 41.451 42.059 0.019 0.000 0.904 176 L HN 0.309 nan 8.230 nan 0.000 0.435 177 E N 0.831 120.855 120.200 -0.293 0.000 2.058 177 E HA -0.311 4.040 4.350 0.002 0.000 0.194 177 E C 2.152 178.637 176.600 -0.191 0.000 0.997 177 E CA 1.642 57.852 56.400 -0.317 0.000 0.801 177 E CB 0.150 29.620 29.700 -0.384 0.000 0.746 177 E HN 0.150 nan 8.360 nan 0.000 0.450 178 K N 0.397 120.680 120.400 -0.195 0.000 2.002 178 K HA -0.058 4.263 4.320 0.002 0.000 0.209 178 K C 2.141 178.571 176.600 -0.282 0.000 1.048 178 K CA 1.895 58.030 56.287 -0.255 0.000 0.930 178 K CB -0.407 31.893 32.500 -0.334 0.000 0.714 178 K HN -0.010 nan 8.250 nan 0.000 0.438 179 S N -0.325 115.180 115.700 -0.326 0.000 2.387 179 S HA -0.170 4.301 4.470 0.002 0.000 0.230 179 S C 1.692 175.846 174.600 -0.743 0.000 1.035 179 S CA 1.575 59.361 58.200 -0.690 0.000 1.014 179 S CB -0.472 62.410 63.200 -0.530 0.000 0.836 179 S HN 0.445 nan 8.310 nan 0.000 0.466 180 W N 1.535 122.620 121.300 -0.359 0.000 2.443 180 W HA 0.156 4.817 4.660 0.002 0.000 0.296 180 W C 1.964 178.345 176.519 -0.230 0.000 1.202 180 W CA -0.029 57.134 57.345 -0.304 0.000 1.312 180 W CB -0.455 28.799 29.460 -0.343 0.000 1.120 180 W HN 0.161 nan 8.180 nan 0.000 0.536 181 L N 0.864 122.083 121.223 -0.006 0.000 2.082 181 L HA -0.288 4.053 4.340 0.002 0.000 0.223 181 L C -0.285 176.583 176.870 -0.004 0.000 1.086 181 L CA 1.819 56.647 54.840 -0.020 0.000 0.793 181 L CB -2.407 39.602 42.059 -0.084 0.000 0.896 181 L HN -0.005 nan 8.230 nan 0.000 0.441 182 P HA -0.158 nan 4.420 nan 0.000 0.222 182 P C 1.011 178.337 177.300 0.043 0.000 1.147 182 P CA 1.126 64.216 63.100 -0.017 0.000 0.790 182 P CB -0.055 31.615 31.700 -0.050 0.000 0.780 183 Q N -0.238 119.624 119.800 0.103 0.000 2.365 183 Q HA 0.073 4.414 4.340 0.002 0.000 0.203 183 Q C 0.121 176.288 176.000 0.279 0.000 0.929 183 Q CA -0.064 55.873 55.803 0.223 0.000 0.948 183 Q CB -0.649 28.305 28.738 0.361 0.000 1.043 183 Q HN 0.317 nan 8.270 nan 0.000 0.505 184 N N -0.075 118.727 118.700 0.170 0.000 2.746 184 N HA -0.148 4.593 4.740 0.002 0.000 0.250 184 N C -0.989 174.594 175.510 0.122 0.000 1.055 184 N CA 0.655 53.775 53.050 0.117 0.000 0.699 184 N CB -2.021 36.522 38.487 0.094 0.000 0.919 184 N HN 0.239 nan 8.380 nan 0.000 0.548 185 C N 0.101 119.478 119.300 0.128 0.000 2.498 185 C HA 0.542 5.003 4.460 0.002 0.000 0.316 185 C C 0.769 175.737 174.990 -0.038 0.000 1.209 185 C CA -0.530 58.504 59.018 0.027 0.000 1.518 185 C CB 2.022 29.716 27.740 -0.076 0.000 2.147 185 C HN 0.315 nan 8.230 nan 0.000 0.483 186 T N 3.235 117.746 114.554 -0.072 0.000 2.758 186 T HA 0.374 4.725 4.350 0.002 0.000 0.285 186 T C -0.359 174.187 174.700 -0.257 0.000 0.981 186 T CA -0.156 61.885 62.100 -0.098 0.000 0.965 186 T CB 0.670 69.547 68.868 0.015 0.000 0.927 186 T HN 0.508 nan 8.240 nan 0.000 0.448 187 L N 6.451 127.494 121.223 -0.299 0.000 2.385 187 L HA 0.276 4.617 4.340 0.002 0.000 0.281 187 L C 0.926 177.658 176.870 -0.230 0.000 1.106 187 L CA 0.462 55.060 54.840 -0.402 0.000 0.856 187 L CB 0.256 41.982 42.059 -0.555 0.000 1.186 187 L HN 0.525 nan 8.230 nan 0.000 0.453 188 V N 3.258 122.982 119.914 -0.316 0.000 2.500 188 V HA 0.131 4.252 4.120 0.002 0.000 0.243 188 V C 0.186 176.264 176.094 -0.028 0.000 1.039 188 V CA 1.418 63.525 62.300 -0.321 0.000 1.053 188 V CB -0.667 30.663 31.823 -0.822 0.000 0.695 188 V HN 0.986 nan 8.190 nan 0.000 0.463 192 I N 2.291 122.919 120.570 0.097 0.000 2.752 192 I HA 0.295 4.466 4.170 0.002 0.000 0.295 192 I C -0.754 175.353 176.117 -0.017 0.000 1.219 192 I CA -0.660 60.638 61.300 -0.004 0.000 1.030 192 I CB 2.585 40.536 38.000 -0.082 0.000 1.259 192 I HN 0.478 nan 8.210 nan 0.000 0.423 193 E N 4.516 124.644 120.200 -0.120 0.000 2.222 193 E HA 0.538 4.889 4.350 0.002 0.000 0.267 193 E C -1.436 175.006 176.600 -0.263 0.000 0.884 193 E CA -0.572 55.806 56.400 -0.037 0.000 0.764 193 E CB 2.594 32.325 29.700 0.051 0.000 1.169 193 E HN 0.213 nan 8.360 nan 0.000 0.413 194 F N 0.418 120.431 119.950 0.105 0.000 2.452 194 F HA 0.771 5.299 4.527 0.002 0.000 0.353 194 F C 0.932 176.720 175.800 -0.020 0.000 1.089 194 F CA -0.288 57.716 58.000 0.006 0.000 1.080 194 F CB 1.639 40.599 39.000 -0.068 0.000 1.399 194 F HN 0.483 nan 8.300 nan 0.000 0.492 195 G N -0.535 108.383 108.800 0.196 0.000 2.691 195 G HA2 0.472 4.433 3.960 0.002 0.000 0.298 195 G HA3 0.472 4.433 3.960 0.002 0.000 0.298 195 G C -2.341 172.593 174.900 0.056 0.000 1.471 195 G CA -0.751 44.375 45.100 0.043 0.000 0.912 195 G HN 0.440 nan 8.290 nan 0.000 0.553 196 V N 1.452 121.380 119.914 0.023 0.000 2.432 196 V HA 0.242 4.363 4.120 0.002 0.000 0.271 196 V C 0.437 176.567 176.094 0.060 0.000 1.046 196 V CA -0.369 61.967 62.300 0.060 0.000 0.945 196 V CB 1.256 33.140 31.823 0.103 0.000 0.992 196 V HN 0.823 nan 8.190 nan 0.000 0.471 197 D N 4.015 124.450 120.400 0.058 0.000 2.401 197 D HA 0.078 4.719 4.640 0.002 0.000 0.254 197 D C 1.008 177.341 176.300 0.055 0.000 1.192 197 D CA -0.069 53.965 54.000 0.057 0.000 0.885 197 D CB 1.486 42.315 40.800 0.049 0.000 1.147 197 D HN 0.265 nan 8.370 nan 0.000 0.478 198 V N 3.198 123.147 119.914 0.058 0.000 2.568 198 V HA -0.237 3.884 4.120 0.002 0.000 0.253 198 V C 2.069 178.189 176.094 0.043 0.000 1.072 198 V CA 2.131 64.463 62.300 0.053 0.000 1.084 198 V CB -0.839 31.017 31.823 0.054 0.000 0.676 198 V HN 0.680 nan 8.190 nan 0.000 0.469 199 T N 0.221 114.799 114.554 0.040 0.000 2.739 199 T HA -0.120 4.230 4.350 0.002 0.000 0.249 199 T C 2.038 176.754 174.700 0.027 0.000 1.050 199 T CA 1.859 63.978 62.100 0.031 0.000 1.165 199 T CB -0.560 68.325 68.868 0.028 0.000 0.872 199 T HN 0.679 nan 8.240 nan 0.000 0.411 200 T N -0.477 114.093 114.554 0.026 0.000 3.023 200 T HA 0.065 4.416 4.350 0.002 0.000 0.266 200 T C 0.815 175.529 174.700 0.023 0.000 1.093 200 T CA 0.494 62.607 62.100 0.021 0.000 1.129 200 T CB -0.256 68.623 68.868 0.018 0.000 0.899 200 T HN 0.207 nan 8.240 nan 0.000 0.491 201 K N 0.704 121.123 120.400 0.032 0.000 3.339 201 K HA -0.118 4.203 4.320 0.002 0.000 0.299 201 K C -0.712 175.908 176.600 0.032 0.000 1.270 201 K CA 0.737 57.047 56.287 0.037 0.000 0.875 201 K CB -2.198 30.321 32.500 0.032 0.000 1.298 201 K HN 0.731 nan 8.250 nan 0.000 0.485 202 E N 0.316 120.534 120.200 0.029 0.000 2.231 202 E HA 0.411 4.762 4.350 0.002 0.000 0.277 202 E C 0.410 177.026 176.600 0.028 0.000 0.999 202 E CA -0.745 55.667 56.400 0.020 0.000 0.827 202 E CB 1.170 30.879 29.700 0.015 0.000 1.101 202 E HN 0.097 nan 8.360 nan 0.000 0.393 203 I N 3.483 124.057 120.570 0.006 0.000 2.505 203 I HA 0.032 4.203 4.170 0.002 0.000 0.287 203 I C 0.021 176.172 176.117 0.057 0.000 1.104 203 I CA -0.144 61.158 61.300 0.004 0.000 1.387 203 I CB 0.002 37.934 38.000 -0.112 0.000 1.404 203 I HN 0.246 nan 8.210 nan 0.000 0.528 204 V N 5.775 125.774 119.914 0.142 0.000 2.914 204 V HA 0.438 4.559 4.120 0.002 0.000 0.314 204 V C -0.172 176.053 176.094 0.218 0.000 1.084 204 V CA -1.110 61.282 62.300 0.154 0.000 0.963 204 V CB 2.130 33.989 31.823 0.060 0.000 1.025 204 V HN 0.609 nan 8.190 nan 0.000 0.432 205 L N 3.682 124.943 121.223 0.063 0.000 2.617 205 L HA 0.353 4.694 4.340 0.002 0.000 0.282 205 L C 1.318 178.063 176.870 -0.209 0.000 1.174 205 L CA 0.435 55.138 54.840 -0.228 0.000 1.016 205 L CB 0.652 42.535 42.059 -0.293 0.000 1.337 205 L HN 1.047 nan 8.230 nan 0.000 0.460 206 A N 3.831 126.607 122.820 -0.074 0.000 2.275 206 A HA 0.078 4.399 4.320 0.002 0.000 0.212 206 A C 0.415 178.121 177.584 0.204 0.000 1.201 206 A CA 0.022 52.097 52.037 0.064 0.000 0.843 206 A CB -0.081 18.976 19.000 0.096 0.000 0.873 206 A HN 0.742 nan 8.150 nan 0.000 0.492 207 D N -0.332 120.205 120.400 0.228 0.000 2.970 207 D HA 0.231 4.872 4.640 0.002 0.000 0.230 207 D C -0.379 176.123 176.300 0.337 0.000 1.276 207 D CA -0.303 53.885 54.000 0.315 0.000 0.910 207 D CB 2.136 43.035 40.800 0.165 0.000 1.590 207 D HN 0.064 nan 8.370 nan 0.000 0.551 208 V N 4.130 124.210 119.914 0.277 0.000 3.065 208 V HA -0.197 3.924 4.120 0.002 0.000 0.240 208 V C -0.331 175.682 176.094 -0.135 0.000 1.907 208 V CA 1.198 63.453 62.300 -0.075 0.000 1.722 208 V CB -0.055 31.758 31.823 -0.017 0.000 0.892 208 V HN 0.477 nan 8.190 nan 0.000 0.502 209 I N 6.307 126.668 120.570 -0.348 0.000 2.521 209 I HA 0.392 4.563 4.170 0.002 0.000 0.277 209 I C -0.396 175.405 176.117 -0.528 0.000 1.054 209 I CA -0.700 60.397 61.300 -0.338 0.000 1.117 209 I CB 1.303 39.170 38.000 -0.221 0.000 1.217 209 I HN 0.912 nan 8.210 nan 0.000 0.469 210 D N 3.097 123.213 120.400 -0.474 0.000 2.589 210 D HA 0.124 4.765 4.640 0.002 0.000 0.268 210 D C 0.731 176.645 176.300 -0.643 0.000 1.182 210 D CA -0.572 53.151 54.000 -0.462 0.000 1.087 210 D CB 0.335 40.983 40.800 -0.253 0.000 1.186 210 D HN 0.161 nan 8.370 nan 0.000 0.620 211 N N -1.158 117.344 118.700 -0.330 0.000 2.571 211 N HA -0.058 4.683 4.740 0.002 0.000 0.189 211 N C -0.133 175.330 175.510 -0.079 0.000 1.154 211 N CA 0.527 53.475 53.050 -0.170 0.000 0.907 211 N CB -0.037 38.552 38.487 0.170 0.000 0.977 211 N HN 0.269 nan 8.380 nan 0.000 0.449 212 D N -1.724 118.598 120.400 -0.129 0.000 2.395 212 D HA 0.171 4.812 4.640 0.002 0.000 0.213 212 D C 0.500 176.770 176.300 -0.050 0.000 1.110 212 D CA 0.157 54.137 54.000 -0.033 0.000 0.835 212 D CB 0.508 41.293 40.800 -0.024 0.000 0.965 212 D HN 0.137 nan 8.370 nan 0.000 0.505 213 S N 0.252 115.846 115.700 -0.175 0.000 2.503 213 S HA 0.101 4.572 4.470 0.002 0.000 0.215 213 S C 0.249 174.895 174.600 0.076 0.000 1.003 213 S CA -0.155 57.979 58.200 -0.110 0.000 0.910 213 S CB 0.790 63.846 63.200 -0.241 0.000 0.790 213 S HN 0.387 nan 8.310 nan 0.000 0.514 214 W N 0.617 121.933 121.300 0.026 0.000 3.003 214 W HA 0.736 5.397 4.660 0.001 0.000 0.362 214 W C -1.164 175.331 176.519 -0.039 0.000 1.213 214 W CA -1.862 55.483 57.345 0.000 0.000 1.157 214 W CB 0.411 29.863 29.460 -0.013 0.000 1.493 214 W HN -0.253 nan 8.180 nan 0.000 0.589 215 R N 1.668 122.282 120.500 0.190 0.000 2.502 215 R HA 0.592 4.933 4.340 0.002 0.000 0.298 215 R C -1.859 174.260 176.300 -0.301 0.000 1.018 215 R CA -0.614 55.469 56.100 -0.028 0.000 0.899 215 R CB 1.072 31.287 30.300 -0.141 0.000 1.181 215 R HN 0.698 nan 8.270 nan 0.000 0.444 216 L N 5.015 126.084 121.223 -0.257 0.000 2.295 216 L HA 0.428 4.769 4.340 0.002 0.000 0.281 216 L C 0.050 176.940 176.870 0.034 0.000 1.018 216 L CA -0.685 53.953 54.840 -0.336 0.000 0.841 216 L CB 1.034 42.718 42.059 -0.623 0.000 1.218 216 L HN 0.534 nan 8.230 nan 0.000 0.424 217 W N 4.369 125.561 121.300 -0.180 0.000 1.975 217 W HA 0.103 4.764 4.660 0.002 0.000 0.359 217 W C -1.102 175.316 176.519 -0.167 0.000 1.363 217 W CA -1.236 56.026 57.345 -0.138 0.000 1.376 217 W CB 0.575 29.975 29.460 -0.100 0.000 1.231 217 W HN 0.341 nan 8.180 nan 0.000 0.641 218 P HA -0.082 nan 4.420 nan 0.000 0.238 218 P C 0.333 177.607 177.300 -0.044 0.000 1.183 218 P CA 0.768 63.814 63.100 -0.090 0.000 0.813 218 P CB -0.041 31.550 31.700 -0.180 0.000 0.944 219 S N -0.229 115.477 115.700 0.011 0.000 4.062 219 S HA -0.101 4.370 4.470 0.002 0.000 0.169 219 S C 0.808 175.405 174.600 -0.004 0.000 0.452 219 S CA 0.200 58.410 58.200 0.018 0.000 1.350 219 S CB -2.089 61.148 63.200 0.062 0.000 1.747 219 S HN 0.454 nan 8.310 nan 0.000 0.311 240 E N 0.259 120.399 120.200 -0.100 0.000 1.691 240 E HA 0.160 4.511 4.350 0.002 0.000 0.228 240 E C 0.960 177.494 176.600 -0.110 0.000 1.065 240 E CA 1.091 57.440 56.400 -0.086 0.000 1.388 240 E CB -0.594 29.067 29.700 -0.066 0.000 4.221 240 E HN 0.378 nan 8.360 nan 0.000 0.873 241 G N 1.946 110.653 108.800 -0.154 0.000 2.546 241 G HA2 0.322 4.283 3.960 0.002 0.000 0.239 241 G HA3 0.322 4.283 3.960 0.002 0.000 0.239 241 G C 0.494 175.288 174.900 -0.176 0.000 1.476 241 G CA -0.198 44.803 45.100 -0.166 0.000 1.064 241 G HN 0.097 nan 8.290 nan 0.000 0.561 242 L N -0.624 120.487 121.223 -0.186 0.000 2.172 242 L HA 0.092 4.433 4.340 0.002 0.000 0.176 242 L C 1.363 178.114 176.870 -0.199 0.000 0.986 242 L CA 0.438 55.177 54.840 -0.169 0.000 0.936 242 L CB -0.460 41.501 42.059 -0.164 0.000 1.222 242 L HN 0.503 nan 8.230 nan 0.000 0.542 246 K N 3.465 124.005 120.400 0.233 0.000 2.469 246 K HA 0.249 4.570 4.320 0.002 0.000 0.274 246 K C 0.218 176.888 176.600 0.117 0.000 0.983 246 K CA -0.110 56.337 56.287 0.267 0.000 0.974 246 K CB 0.245 32.896 32.500 0.252 0.000 0.913 246 K HN 0.426 nan 8.250 nan 0.000 0.493 247 K N 2.863 123.318 120.400 0.091 0.000 2.382 247 K HA 0.014 4.335 4.320 0.002 0.000 0.275 247 K C 0.211 176.883 176.600 0.119 0.000 1.009 247 K CA -0.166 56.169 56.287 0.081 0.000 0.970 247 K CB 0.117 32.746 32.500 0.216 0.000 0.934 247 K HN 0.786 nan 8.250 nan 0.000 0.479 248 N N 2.370 121.099 118.700 0.049 0.000 2.530 248 N HA -0.025 4.716 4.740 0.002 0.000 0.273 248 N C 0.988 176.450 175.510 -0.080 0.000 1.173 248 N CA -0.312 52.696 53.050 -0.071 0.000 0.967 248 N CB 0.260 38.592 38.487 -0.258 0.000 1.109 248 N HN 0.537 nan 8.380 nan 0.000 0.453 249 F N 0.297 120.328 119.950 0.135 0.000 2.257 249 F HA -0.193 4.335 4.527 0.002 0.000 0.302 249 F C 1.435 177.304 175.800 0.114 0.000 1.056 249 F CA 1.048 59.117 58.000 0.115 0.000 1.353 249 F CB -0.655 38.383 39.000 0.064 0.000 1.064 249 F HN 0.513 nan 8.300 nan 0.000 0.520 250 E N -0.385 119.585 120.200 -0.383 0.000 2.028 250 E HA -0.184 4.167 4.350 0.002 0.000 0.190 250 E C 1.832 178.466 176.600 0.056 0.000 0.984 250 E CA 1.304 57.640 56.400 -0.107 0.000 0.800 250 E CB -0.593 28.971 29.700 -0.228 0.000 0.758 250 E HN 0.611 nan 8.360 nan 0.000 0.448 251 W N 1.343 122.591 121.300 -0.087 0.000 2.381 251 W HA -0.171 4.490 4.660 0.002 0.000 0.301 251 W C 1.989 178.538 176.519 0.050 0.000 1.205 251 W CA 1.048 58.380 57.345 -0.021 0.000 1.285 251 W CB -0.245 29.186 29.460 -0.049 0.000 1.133 251 W HN -0.192 nan 8.180 nan 0.000 0.521 252 V N 1.432 121.414 119.914 0.113 0.000 2.332 252 V HA -0.336 3.785 4.120 0.002 0.000 0.248 252 V C 2.559 178.687 176.094 0.057 0.000 1.055 252 V CA 2.197 64.531 62.300 0.056 0.000 1.038 252 V CB -1.843 30.138 31.823 0.263 0.000 0.651 252 V HN 0.305 nan 8.190 nan 0.000 0.450 253 A N 0.011 122.881 122.820 0.084 0.000 1.884 253 A HA -0.284 4.037 4.320 0.002 0.000 0.219 253 A C 1.897 179.476 177.584 -0.009 0.000 1.197 253 A CA 2.091 54.170 52.037 0.071 0.000 0.637 253 A CB -0.550 18.514 19.000 0.107 0.000 0.827 253 A HN 0.660 nan 8.150 nan 0.000 0.450 254 E N -1.049 119.100 120.200 -0.086 0.000 2.296 254 E HA 0.083 4.434 4.350 0.002 0.000 0.196 254 E C 1.034 177.512 176.600 -0.203 0.000 1.143 254 E CA -0.207 56.123 56.400 -0.117 0.000 1.145 254 E CB 0.214 29.859 29.700 -0.091 0.000 1.215 254 E HN 0.346 nan 8.360 nan 0.000 0.447 255 R N -0.891 119.489 120.500 -0.200 0.000 2.551 255 R HA 0.018 4.359 4.340 0.002 0.000 0.202 255 R C 2.205 178.429 176.300 -0.126 0.000 0.861 255 R CA 0.840 56.814 56.100 -0.210 0.000 1.018 255 R CB -0.485 29.598 30.300 -0.363 0.000 1.435 255 R HN 0.165 nan 8.270 nan 0.000 0.659 256 V N 0.606 120.513 119.914 -0.011 0.000 2.439 256 V HA -0.236 3.885 4.120 0.002 0.000 0.253 256 V C 1.594 177.601 176.094 -0.144 0.000 1.074 256 V CA 2.054 64.312 62.300 -0.070 0.000 1.076 256 V CB -0.669 31.213 31.823 0.098 0.000 0.664 256 V HN 0.252 nan 8.190 nan 0.000 0.461 257 E N 0.515 120.656 120.200 -0.098 0.000 2.274 257 E HA 0.025 4.376 4.350 0.002 0.000 0.194 257 E C 2.109 178.649 176.600 -0.101 0.000 0.996 257 E CA 1.022 57.371 56.400 -0.085 0.000 0.840 257 E CB -0.207 29.461 29.700 -0.054 0.000 0.772 257 E HN 0.611 nan 8.360 nan 0.000 0.491 258 L N 0.686 121.829 121.223 -0.134 0.000 2.291 258 L HA -0.074 4.267 4.340 0.002 0.000 0.214 258 L C 2.090 178.870 176.870 -0.150 0.000 1.120 258 L CA 0.429 55.196 54.840 -0.122 0.000 0.799 258 L CB -0.169 41.817 42.059 -0.122 0.000 0.925 258 L HN 0.202 nan 8.230 nan 0.000 0.446 259 L N -0.372 120.693 121.223 -0.263 0.000 2.376 259 L HA -0.127 4.214 4.340 0.002 0.000 0.219 259 L C 1.975 178.823 176.870 -0.036 0.000 1.133 259 L CA 0.760 55.416 54.840 -0.306 0.000 0.816 259 L CB -0.261 41.454 42.059 -0.573 0.000 0.933 259 L HN 0.354 nan 8.230 nan 0.000 0.449 260 L N -0.505 120.686 121.223 -0.053 0.000 2.599 260 L HA 0.040 4.381 4.340 0.002 0.000 0.230 260 L C 0.414 177.277 176.870 -0.012 0.000 1.141 260 L CA 0.571 55.400 54.840 -0.019 0.000 0.877 260 L CB -0.117 41.919 42.059 -0.039 0.000 1.009 260 L HN 0.174 nan 8.230 nan 0.000 0.447 261 K N -1.027 119.377 120.400 0.007 0.000 2.477 261 K HA 0.449 4.770 4.320 0.002 0.000 0.255 261 K C -0.920 175.682 176.600 0.003 0.000 0.952 261 K CA -0.435 55.840 56.287 -0.021 0.000 0.826 261 K CB 2.795 35.280 32.500 -0.024 0.000 1.331 261 K HN -0.252 nan 8.250 nan 0.000 0.437 262 S N 0.350 116.008 115.700 -0.071 0.000 2.536 262 S HA 0.205 4.676 4.470 0.002 0.000 0.298 262 S C 0.298 174.875 174.600 -0.038 0.000 1.083 262 S CA -0.540 57.619 58.200 -0.069 0.000 0.995 262 S CB 1.330 64.402 63.200 -0.213 0.000 1.058 262 S HN 0.594 nan 8.310 nan 0.000 0.488 263 E N 1.705 121.903 120.200 -0.005 0.000 2.158 263 E HA 0.071 4.421 4.350 0.002 0.000 0.191 263 E C 0.097 176.686 176.600 -0.019 0.000 0.982 263 E CA 0.509 56.906 56.400 -0.005 0.000 0.823 263 E CB -0.022 29.686 29.700 0.013 0.000 0.766 263 E HN 0.503 nan 8.360 nan 0.000 0.468 264 S N 2.133 117.817 115.700 -0.027 0.000 2.455 264 S HA 0.120 4.591 4.470 0.002 0.000 0.278 264 S C 0.214 174.763 174.600 -0.086 0.000 1.216 264 S CA -0.069 58.110 58.200 -0.035 0.000 1.055 264 S CB 0.851 64.043 63.200 -0.013 0.000 0.939 264 S HN 0.103 nan 8.310 nan 0.000 0.494 265 Q N 1.285 121.030 119.800 -0.091 0.000 2.227 265 Q HA 0.590 4.931 4.340 0.002 0.000 0.245 265 Q C -0.474 175.366 176.000 -0.267 0.000 0.926 265 Q CA -0.564 55.149 55.803 -0.150 0.000 0.895 265 Q CB 1.156 29.833 28.738 -0.101 0.000 1.230 265 Q HN 0.909 nan 8.270 nan 0.000 0.450 266 C N 0.009 119.042 119.300 -0.443 0.000 3.171 266 C HA 0.837 5.298 4.460 0.002 0.000 0.336 266 C C -1.017 173.509 174.990 -0.773 0.000 1.198 266 C CA -1.119 57.328 59.018 -0.952 0.000 1.319 266 C CB 1.805 28.456 27.740 -1.816 0.000 1.682 266 C HN 1.051 nan 8.230 nan 0.000 0.497 267 R N 1.372 121.451 120.500 -0.703 0.000 2.584 267 R HA 0.766 5.107 4.340 0.002 0.000 0.276 267 R C -2.215 174.026 176.300 -0.098 0.000 1.046 267 R CA -0.402 55.516 56.100 -0.303 0.000 0.906 267 R CB 2.137 32.339 30.300 -0.164 0.000 1.215 267 R HN 0.791 nan 8.270 nan 0.000 0.449 268 V N 4.330 124.211 119.914 -0.056 0.000 2.448 268 V HA 0.439 4.560 4.120 0.002 0.000 0.295 268 V C -0.520 175.516 176.094 -0.097 0.000 1.025 268 V CA -0.724 61.570 62.300 -0.009 0.000 0.859 268 V CB 1.807 33.675 31.823 0.075 0.000 0.988 268 V HN 0.510 nan 8.190 nan 0.000 0.431 269 V N 5.852 125.663 119.914 -0.173 0.000 2.384 269 V HA 0.411 4.532 4.120 0.002 0.000 0.287 269 V C -0.139 175.951 176.094 -0.006 0.000 1.020 269 V CA -0.565 61.625 62.300 -0.184 0.000 0.850 269 V CB 1.979 33.519 31.823 -0.472 0.000 0.987 269 V HN 0.606 nan 8.190 nan 0.000 0.436 270 V N 6.665 126.586 119.914 0.012 0.000 2.364 270 V HA 0.409 4.530 4.120 0.002 0.000 0.272 270 V C 0.041 176.174 176.094 0.065 0.000 1.036 270 V CA -0.350 61.984 62.300 0.057 0.000 0.880 270 V CB 1.293 33.148 31.823 0.054 0.000 0.991 270 V HN 0.509 nan 8.190 nan 0.000 0.460 274 S N 0.172 115.888 115.700 0.025 0.000 2.566 274 S HA 0.463 4.934 4.470 0.002 0.000 0.273 274 S C 1.304 175.919 174.600 0.025 0.000 1.157 274 S CA 0.880 59.093 58.200 0.023 0.000 0.938 274 S CB 1.176 64.386 63.200 0.016 0.000 1.087 274 S HN 0.755 nan 8.310 nan 0.000 0.474 275 T N 1.318 115.888 114.554 0.027 0.000 2.996 275 T HA -0.106 4.245 4.350 0.002 0.000 0.271 275 T C 1.682 176.399 174.700 0.029 0.000 1.126 275 T CA 1.488 63.605 62.100 0.030 0.000 1.103 275 T CB -0.739 68.145 68.868 0.027 0.000 0.870 275 T HN 0.818 nan 8.240 nan 0.000 0.528 276 S N 0.846 116.559 115.700 0.023 0.000 2.603 276 S HA 0.016 4.487 4.470 0.002 0.000 0.229 276 S C 0.961 175.577 174.600 0.026 0.000 0.972 276 S CA 0.182 58.396 58.200 0.022 0.000 0.935 276 S CB -0.101 63.108 63.200 0.015 0.000 0.769 276 S HN 0.437 nan 8.310 nan 0.000 0.536 277 D N 0.619 121.038 120.400 0.031 0.000 2.431 277 D HA 0.210 4.851 4.640 0.002 0.000 0.213 277 D C 1.577 177.930 176.300 0.088 0.000 1.130 277 D CA -0.200 53.827 54.000 0.045 0.000 0.834 277 D CB 0.142 40.946 40.800 0.006 0.000 0.985 277 D HN 0.254 nan 8.370 nan 0.000 0.504 278 L N 1.091 122.353 121.223 0.065 0.000 2.051 278 L HA -0.193 4.148 4.340 0.002 0.000 0.214 278 L C 2.047 178.960 176.870 0.071 0.000 1.076 278 L CA 2.056 56.934 54.840 0.063 0.000 0.758 278 L CB -0.663 41.423 42.059 0.045 0.000 0.890 278 L HN 0.080 nan 8.230 nan 0.000 0.433 279 G N -1.736 107.108 108.800 0.073 0.000 2.422 279 G HA2 -0.320 3.641 3.960 0.002 0.000 0.218 279 G HA3 -0.320 3.641 3.960 0.002 0.000 0.218 279 G C 1.528 176.482 174.900 0.090 0.000 1.146 279 G CA 0.777 45.918 45.100 0.068 0.000 0.769 279 G HN 0.560 nan 8.290 nan 0.000 0.547 280 H N 0.185 119.266 119.070 0.018 0.000 2.326 280 H HA -0.106 4.450 4.556 0.000 0.000 0.301 280 H C 2.498 177.839 175.328 0.021 0.000 1.081 280 H CA 1.687 57.747 56.048 0.019 0.000 1.334 280 H CB -0.206 29.568 29.762 0.020 0.000 1.385 280 H HN 0.326 nan 8.280 nan 0.000 0.504 281 C N 1.015 120.399 119.300 0.141 0.000 2.422 281 C HA -0.069 4.392 4.460 0.002 0.000 0.279 281 C C 2.595 177.594 174.990 0.016 0.000 1.305 281 C CA 0.824 59.886 59.018 0.074 0.000 1.757 281 C CB -0.845 26.951 27.740 0.094 0.000 1.962 281 C HN 0.639 nan 8.230 nan 0.000 0.499 282 E N 0.752 120.962 120.200 0.016 0.000 2.150 282 E HA -0.152 4.199 4.350 0.002 0.000 0.193 282 E C 2.151 178.738 176.600 -0.023 0.000 0.985 282 E CA 0.824 57.225 56.400 0.002 0.000 0.814 282 E CB -0.058 29.648 29.700 0.010 0.000 0.752 282 E HN 0.627 nan 8.360 nan 0.000 0.466 283 K N 0.460 120.829 120.400 -0.051 0.000 2.097 283 K HA -0.095 4.226 4.320 0.002 0.000 0.205 283 K C 2.097 178.657 176.600 -0.067 0.000 1.050 283 K CA 0.924 57.169 56.287 -0.070 0.000 0.938 283 K CB -0.031 32.402 32.500 -0.111 0.000 0.718 283 K HN 0.152 nan 8.250 nan 0.000 0.442 284 I N 1.135 121.658 120.570 -0.079 0.000 2.202 284 I HA -0.283 3.888 4.170 0.002 0.000 0.242 284 I C 2.554 178.671 176.117 -0.000 0.000 1.091 284 I CA 1.190 62.468 61.300 -0.036 0.000 1.368 284 I CB -0.292 37.691 38.000 -0.028 0.000 1.058 284 I HN 0.131 nan 8.210 nan 0.000 0.410 285 K N 1.472 121.871 120.400 -0.002 0.000 2.032 285 K HA -0.250 4.071 4.320 0.002 0.000 0.209 285 K C 2.362 178.958 176.600 -0.007 0.000 1.048 285 K CA 1.576 57.865 56.287 0.004 0.000 0.927 285 K CB -0.070 32.434 32.500 0.005 0.000 0.712 285 K HN 0.042 nan 8.250 nan 0.000 0.441 286 K N 0.370 120.758 120.400 -0.020 0.000 2.057 286 K HA -0.129 4.192 4.320 0.002 0.000 0.207 286 K C 1.971 178.538 176.600 -0.056 0.000 1.049 286 K CA 1.381 57.646 56.287 -0.037 0.000 0.931 286 K CB -0.236 32.240 32.500 -0.039 0.000 0.714 286 K HN 0.263 nan 8.250 nan 0.000 0.440 287 A N 0.959 123.753 122.820 -0.043 0.000 1.883 287 A HA -0.199 4.122 4.320 0.002 0.000 0.217 287 A C 2.618 180.189 177.584 -0.022 0.000 1.186 287 A CA 1.812 53.817 52.037 -0.054 0.000 0.624 287 A CB -1.108 17.900 19.000 0.015 0.000 0.822 287 A HN 0.530 nan 8.150 nan 0.000 0.444 288 C N -0.945 118.390 119.300 0.059 0.000 2.413 288 C HA -0.027 4.434 4.460 0.002 0.000 0.277 288 C C 2.947 177.965 174.990 0.047 0.000 1.265 288 C CA 0.632 59.723 59.018 0.121 0.000 1.752 288 C CB -1.661 26.128 27.740 0.082 0.000 1.998 288 C HN 0.727 nan 8.230 nan 0.000 0.489 289 G N 0.666 109.454 108.800 -0.021 0.000 2.432 289 G HA2 -0.214 3.747 3.960 0.002 0.000 0.219 289 G HA3 -0.214 3.747 3.960 0.002 0.000 0.219 289 G C 1.444 176.282 174.900 -0.103 0.000 1.135 289 G CA 0.711 45.782 45.100 -0.050 0.000 0.767 289 G HN 0.572 nan 8.290 nan 0.000 0.550 290 N N 0.074 118.647 118.700 -0.212 0.000 2.381 290 N HA -0.019 4.722 4.740 0.002 0.000 0.182 290 N C 0.639 175.878 175.510 -0.451 0.000 1.025 290 N CA 0.599 53.420 53.050 -0.382 0.000 0.888 290 N CB -0.139 37.995 38.487 -0.588 0.000 0.965 290 N HN 0.326 nan 8.380 nan 0.000 0.438 291 F N -0.367 119.564 119.950 -0.031 0.000 2.647 291 F HA 0.352 4.880 4.527 0.002 0.000 0.300 291 F C 1.539 177.309 175.800 -0.050 0.000 1.106 291 F CA -0.564 57.414 58.000 -0.036 0.000 1.313 291 F CB -0.081 38.905 39.000 -0.023 0.000 1.007 291 F HN -0.084 nan 8.300 nan 0.000 0.536 292 G N 1.463 110.295 108.800 0.053 0.000 2.258 292 G HA2 -0.323 3.638 3.960 0.002 0.000 0.274 292 G HA3 -0.323 3.638 3.960 0.002 0.000 0.274 292 G C 0.166 175.052 174.900 -0.022 0.000 1.021 292 G CA 0.123 45.224 45.100 0.002 0.000 0.798 292 G HN 0.390 nan 8.290 nan 0.000 0.507 293 I N 1.936 122.507 120.570 0.002 0.000 2.321 293 I HA 0.284 4.455 4.170 0.002 0.000 0.291 293 I C -1.632 174.443 176.117 -0.070 0.000 0.998 293 I CA -2.467 58.790 61.300 -0.072 0.000 1.227 293 I CB 1.652 39.627 38.000 -0.041 0.000 1.368 293 I HN -0.088 nan 8.210 nan 0.000 0.466 294 P HA -0.007 nan 4.420 nan 0.000 0.268 294 P C -0.812 176.452 177.300 -0.060 0.000 1.204 294 P CA -0.132 62.923 63.100 -0.074 0.000 0.768 294 P CB 1.116 32.765 31.700 -0.084 0.000 0.842 295 C N 3.487 122.771 119.300 -0.026 0.000 2.609 295 C HA 0.490 4.951 4.460 0.002 0.000 0.313 295 C C -0.802 174.189 174.990 0.001 0.000 1.175 295 C CA -0.326 58.684 59.018 -0.014 0.000 1.434 295 C CB 1.029 28.772 27.740 0.004 0.000 2.005 295 C HN 0.635 nan 8.230 nan 0.000 0.471 296 E N 4.314 124.513 120.200 -0.001 0.000 2.238 296 E HA 0.613 4.964 4.350 0.002 0.000 0.267 296 E C -1.139 175.479 176.600 0.030 0.000 0.887 296 E CA -0.535 55.884 56.400 0.031 0.000 0.769 296 E CB 1.892 31.639 29.700 0.078 0.000 1.187 296 E HN 0.635 nan 8.360 nan 0.000 0.416 297 L N 2.670 123.924 121.223 0.050 0.000 2.322 297 L HA 0.638 4.978 4.340 0.002 0.000 0.279 297 L C 0.149 177.065 176.870 0.076 0.000 1.036 297 L CA -0.777 54.096 54.840 0.055 0.000 0.807 297 L CB 0.928 43.017 42.059 0.050 0.000 1.226 297 L HN 0.374 nan 8.230 nan 0.000 0.433 298 R N 1.584 122.130 120.500 0.078 0.000 2.707 298 R HA 0.598 4.938 4.340 0.002 0.000 0.272 298 R C -1.624 174.719 176.300 0.072 0.000 1.011 298 R CA -0.897 55.258 56.100 0.092 0.000 0.893 298 R CB 2.664 33.048 30.300 0.141 0.000 1.233 298 R HN 0.268 nan 8.270 nan 0.000 0.464 299 V N 1.206 121.158 119.914 0.064 0.000 2.370 299 V HA 0.540 4.661 4.120 0.002 0.000 0.283 299 V C -0.025 176.094 176.094 0.042 0.000 1.023 299 V CA -0.247 62.082 62.300 0.048 0.000 0.857 299 V CB 1.527 33.375 31.823 0.041 0.000 0.985 299 V HN 0.859 nan 8.190 nan 0.000 0.443 300 T N 3.074 117.646 114.554 0.030 0.000 3.047 300 T HA 0.442 4.793 4.350 0.002 0.000 0.340 300 T C -1.348 173.352 174.700 0.001 0.000 1.421 300 T CA -0.362 61.748 62.100 0.016 0.000 1.090 300 T CB 1.840 70.716 68.868 0.015 0.000 1.292 300 T HN 0.646 nan 8.240 nan 0.000 0.480 301 S N 2.353 118.049 115.700 -0.006 0.000 2.596 301 S HA 0.656 5.127 4.470 0.002 0.000 0.318 301 S C 1.265 175.825 174.600 -0.066 0.000 1.097 301 S CA 0.014 58.205 58.200 -0.016 0.000 1.080 301 S CB 0.831 64.048 63.200 0.027 0.000 0.991 301 S HN 1.000 nan 8.310 nan 0.000 0.471 302 A N 4.248 126.966 122.820 -0.170 0.000 1.972 302 A HA -0.076 4.245 4.320 0.002 0.000 0.219 302 A C 1.700 179.133 177.584 -0.252 0.000 1.169 302 A CA 1.377 53.259 52.037 -0.257 0.000 0.635 302 A CB -0.710 18.051 19.000 -0.399 0.000 0.810 302 A HN 0.952 nan 8.150 nan 0.000 0.446 303 H N -0.656 118.408 119.070 -0.011 0.000 2.403 303 H HA 0.066 4.622 4.556 0.001 0.000 0.298 303 H C 1.614 176.936 175.328 -0.010 0.000 1.059 303 H CA 1.352 57.393 56.048 -0.012 0.000 1.363 303 H CB 0.074 29.827 29.762 -0.014 0.000 1.410 303 H HN 0.328 nan 8.280 nan 0.000 0.528 304 K N 0.266 120.721 120.400 0.092 0.000 2.172 304 K HA 0.125 4.446 4.320 0.002 0.000 0.203 304 K C 1.392 178.005 176.600 0.023 0.000 1.040 304 K CA 0.704 57.022 56.287 0.051 0.000 0.974 304 K CB -0.055 32.471 32.500 0.045 0.000 0.857 304 K HN 0.173 nan 8.250 nan 0.000 0.464 305 G N 2.959 111.764 108.800 0.008 0.000 4.190 305 G HA2 0.280 4.241 3.960 0.002 0.000 0.328 305 G HA3 0.280 4.241 3.960 0.002 0.000 0.328 305 G C -2.319 172.572 174.900 -0.017 0.000 1.364 305 G CA -1.072 44.027 45.100 -0.001 0.000 1.259 305 G HN -0.035 nan 8.290 nan 0.000 0.525 306 P HA -0.161 nan 4.420 nan 0.000 0.214 306 P C 1.819 179.101 177.300 -0.031 0.000 1.163 306 P CA 1.510 64.588 63.100 -0.037 0.000 0.889 306 P CB 0.322 32.006 31.700 -0.027 0.000 0.790 307 D N -0.261 120.128 120.400 -0.019 0.000 2.133 307 D HA -0.235 4.406 4.640 0.002 0.000 0.195 307 D C 1.732 178.024 176.300 -0.013 0.000 0.997 307 D CA 1.426 55.417 54.000 -0.015 0.000 0.840 307 D CB -1.064 39.731 40.800 -0.008 0.000 0.947 307 D HN 0.122 nan 8.370 nan 0.000 0.452 308 E N 0.289 120.483 120.200 -0.010 0.000 2.072 308 E HA -0.098 4.253 4.350 0.002 0.000 0.191 308 E C 2.183 178.781 176.600 -0.005 0.000 0.985 308 E CA 1.207 57.605 56.400 -0.003 0.000 0.801 308 E CB -0.295 29.406 29.700 0.003 0.000 0.750 308 E HN 0.398 nan 8.360 nan 0.000 0.452 309 T N 1.988 116.530 114.554 -0.019 0.000 2.684 309 T HA -0.142 4.209 4.350 0.002 0.000 0.267 309 T C 2.112 176.787 174.700 -0.041 0.000 1.036 309 T CA 1.118 63.198 62.100 -0.033 0.000 1.148 309 T CB -0.290 68.540 68.868 -0.063 0.000 0.863 309 T HN 0.138 nan 8.240 nan 0.000 0.436 310 L N 0.397 121.594 121.223 -0.042 0.000 2.042 310 L HA -0.113 4.228 4.340 0.002 0.000 0.210 310 L C 2.900 179.761 176.870 -0.015 0.000 1.076 310 L CA 1.415 56.231 54.840 -0.039 0.000 0.749 310 L CB -0.584 41.455 42.059 -0.033 0.000 0.893 310 L HN 0.189 nan 8.230 nan 0.000 0.432 311 R N 0.880 121.376 120.500 -0.006 0.000 2.080 311 R HA -0.186 4.155 4.340 0.002 0.000 0.236 311 R C 2.336 178.645 176.300 0.016 0.000 1.137 311 R CA 1.738 57.840 56.100 0.002 0.000 0.943 311 R CB -0.271 30.028 30.300 -0.000 0.000 0.846 311 R HN 0.281 nan 8.270 nan 0.000 0.431 312 I N 1.083 121.674 120.570 0.036 0.000 2.264 312 I HA -0.311 3.860 4.170 0.002 0.000 0.248 312 I C 2.635 178.865 176.117 0.188 0.000 1.111 312 I CA 1.412 62.767 61.300 0.092 0.000 1.382 312 I CB -0.413 37.673 38.000 0.144 0.000 1.060 312 I HN 0.327 nan 8.210 nan 0.000 0.418 313 K N 1.785 122.246 120.400 0.102 0.000 2.032 313 K HA -0.224 4.097 4.320 0.002 0.000 0.209 313 K C 2.238 178.952 176.600 0.190 0.000 1.048 313 K CA 1.738 58.074 56.287 0.081 0.000 0.927 313 K CB -0.172 32.261 32.500 -0.111 0.000 0.712 313 K HN 0.262 nan 8.250 nan 0.000 0.441 314 A N 2.148 125.022 122.820 0.090 0.000 1.940 314 A HA -0.221 4.100 4.320 0.002 0.000 0.219 314 A C 1.822 179.448 177.584 0.071 0.000 1.176 314 A CA 1.978 54.059 52.037 0.073 0.000 0.631 314 A CB -0.655 18.361 19.000 0.026 0.000 0.814 314 A HN 0.743 nan 8.150 nan 0.000 0.446 315 E N -2.237 117.967 120.200 0.008 0.000 2.478 315 E HA -0.134 4.217 4.350 0.002 0.000 0.198 315 E C 1.180 177.691 176.600 -0.148 0.000 1.046 315 E CA 0.863 57.203 56.400 -0.101 0.000 0.870 315 E CB -0.309 29.270 29.700 -0.201 0.000 0.818 315 E HN 0.742 nan 8.360 nan 0.000 0.527 316 Y N 1.343 121.759 120.300 0.192 0.000 2.503 316 Y HA 0.164 4.715 4.550 0.002 0.000 0.277 316 Y C 1.896 177.971 175.900 0.292 0.000 1.102 316 Y CA 0.387 58.634 58.100 0.244 0.000 1.261 316 Y CB 0.476 39.164 38.460 0.380 0.000 1.096 316 Y HN 0.014 nan 8.280 nan 0.000 0.546 317 E N -0.493 119.962 120.200 0.426 0.000 2.046 317 E HA -0.088 4.263 4.350 0.002 0.000 0.190 317 E C 2.404 179.116 176.600 0.186 0.000 0.982 317 E CA 0.952 57.541 56.400 0.317 0.000 0.800 317 E CB -0.444 29.357 29.700 0.167 0.000 0.756 317 E HN 0.452 nan 8.360 nan 0.000 0.449 318 G N 1.926 110.799 108.800 0.121 0.000 2.509 318 G HA2 -0.227 3.734 3.960 0.002 0.000 0.218 318 G HA3 -0.227 3.734 3.960 0.002 0.000 0.218 318 G C 1.055 175.998 174.900 0.071 0.000 1.124 318 G CA 1.034 46.177 45.100 0.072 0.000 0.776 318 G HN 0.292 nan 8.290 nan 0.000 0.547 319 D N -0.204 120.250 120.400 0.090 0.000 2.336 319 D HA 0.170 4.811 4.640 0.002 0.000 0.228 319 D C 1.752 178.106 176.300 0.090 0.000 1.120 319 D CA 0.357 54.400 54.000 0.070 0.000 0.839 319 D CB -0.625 40.204 40.800 0.048 0.000 0.932 319 D HN 0.317 nan 8.370 nan 0.000 0.509 320 G N 0.647 109.520 108.800 0.123 0.000 2.216 320 G HA2 -0.300 3.661 3.960 0.002 0.000 0.269 320 G HA3 -0.300 3.661 3.960 0.002 0.000 0.269 320 G C 0.327 175.302 174.900 0.126 0.000 0.981 320 G CA 0.472 45.650 45.100 0.129 0.000 0.658 320 G HN 0.439 nan 8.290 nan 0.000 0.539 321 I N 1.832 122.468 120.570 0.110 0.000 2.452 321 I HA 0.200 4.371 4.170 0.002 0.000 0.287 321 I C -1.853 174.264 176.117 0.000 0.000 1.079 321 I CA -2.705 58.622 61.300 0.044 0.000 1.387 321 I CB 0.569 38.584 38.000 0.026 0.000 1.404 321 I HN -0.130 nan 8.210 nan 0.000 0.522 322 P HA 0.065 nan 4.420 nan 0.000 0.262 322 P C -0.559 176.622 177.300 -0.198 0.000 1.199 322 P CA 0.531 63.550 63.100 -0.136 0.000 0.763 322 P CB 0.394 32.116 31.700 0.037 0.000 0.790 323 T N 2.363 116.507 114.554 -0.683 0.000 2.907 323 T HA 0.522 4.873 4.350 0.002 0.000 0.292 323 T C -0.587 173.692 174.700 -0.701 0.000 1.043 323 T CA -0.508 61.263 62.100 -0.549 0.000 1.003 323 T CB 1.412 69.900 68.868 -0.632 0.000 1.084 323 T HN -0.061 nan 8.240 nan 0.000 0.483 324 V N 2.573 122.211 119.914 -0.459 0.000 2.588 324 V HA 0.552 4.673 4.120 0.002 0.000 0.304 324 V C -1.304 174.539 176.094 -0.419 0.000 1.042 324 V CA -0.830 61.212 62.300 -0.430 0.000 0.877 324 V CB 1.380 32.983 31.823 -0.366 0.000 0.996 324 V HN 0.766 nan 8.190 nan 0.000 0.425 325 F N 3.792 123.734 119.950 -0.013 0.000 2.420 325 F HA 0.619 5.146 4.527 0.001 0.000 0.342 325 F C 0.178 175.979 175.800 0.002 0.000 1.113 325 F CA -0.798 57.194 58.000 -0.013 0.000 1.059 325 F CB 1.795 40.803 39.000 0.012 0.000 1.128 325 F HN 0.127 nan 8.300 nan 0.000 0.475 326 V N 3.347 123.374 119.914 0.189 0.000 2.350 326 V HA 0.645 4.766 4.120 0.002 0.000 0.285 326 V C -0.105 176.057 176.094 0.114 0.000 1.014 326 V CA -0.999 61.376 62.300 0.123 0.000 0.831 326 V CB 1.135 33.013 31.823 0.091 0.000 1.000 326 V HN 0.882 nan 8.190 nan 0.000 0.433 327 A N 5.003 127.877 122.820 0.090 0.000 2.276 327 A HA 0.725 5.046 4.320 0.002 0.000 0.300 327 A C -0.403 177.215 177.584 0.057 0.000 1.235 327 A CA -0.355 51.717 52.037 0.058 0.000 0.867 327 A CB 0.834 19.851 19.000 0.029 0.000 1.137 327 A HN 0.683 nan 8.150 nan 0.000 0.527 328 V N 2.764 122.713 119.914 0.057 0.000 2.284 328 V HA 0.604 4.725 4.120 0.002 0.000 0.274 328 V C 0.233 176.332 176.094 0.008 0.000 1.023 328 V CA 0.039 62.367 62.300 0.048 0.000 0.808 328 V CB 0.751 32.637 31.823 0.105 0.000 1.035 328 V HN 1.120 nan 8.190 nan 0.000 0.445 329 A N 3.673 126.488 122.820 -0.007 0.000 2.353 329 A HA 0.846 5.167 4.320 0.002 0.000 0.299 329 A C 0.345 177.922 177.584 -0.013 0.000 1.089 329 A CA -0.107 51.931 52.037 0.002 0.000 0.736 329 A CB 1.309 20.325 19.000 0.027 0.000 1.195 329 A HN 0.858 nan 8.150 nan 0.000 0.447 330 G N 1.057 109.843 108.800 -0.023 0.000 2.634 330 G HA2 0.499 4.460 3.960 0.002 0.000 0.255 330 G HA3 0.499 4.460 3.960 0.002 0.000 0.255 330 G C 0.455 175.347 174.900 -0.013 0.000 1.205 330 G CA 0.112 45.193 45.100 -0.032 0.000 0.884 330 G HN 1.156 nan 8.290 nan 0.000 0.549 331 R N -1.516 118.971 120.500 -0.022 0.000 3.772 331 R HA -0.209 4.132 4.340 0.002 0.000 0.499 331 R C 1.093 177.392 176.300 -0.003 0.000 0.241 331 R CA 1.156 57.234 56.100 -0.036 0.000 1.562 331 R CB -1.511 28.743 30.300 -0.078 0.000 0.987 331 R HN 0.877 nan 8.270 nan 0.000 0.571 332 S N 1.009 116.699 115.700 -0.017 0.000 2.506 332 S HA 0.071 4.541 4.470 0.002 0.000 0.291 332 S C -0.110 174.554 174.600 0.107 0.000 1.230 332 S CA -0.076 58.140 58.200 0.026 0.000 1.107 332 S CB -0.164 63.025 63.200 -0.018 0.000 0.942 332 S HN 0.423 nan 8.310 nan 0.000 0.502 333 N N 4.324 123.082 118.700 0.098 0.000 2.415 333 N HA 0.319 5.060 4.740 0.002 0.000 0.246 333 N C 0.685 176.254 175.510 0.098 0.000 1.078 333 N CA -0.067 53.041 53.050 0.097 0.000 0.942 333 N CB 0.780 39.293 38.487 0.042 0.000 1.140 333 N HN 0.658 nan 8.380 nan 0.000 0.501 334 G N 2.635 111.496 108.800 0.102 0.000 3.062 334 G HA2 -0.040 3.921 3.960 0.002 0.000 0.228 334 G HA3 -0.040 3.921 3.960 0.002 0.000 0.228 334 G C 1.076 175.881 174.900 -0.159 0.000 1.094 334 G CA -0.093 44.982 45.100 -0.041 0.000 0.782 334 G HN 0.511 nan 8.290 nan 0.000 0.541 335 L N 1.782 122.923 121.223 -0.137 0.000 2.005 335 L HA 0.244 4.585 4.340 0.002 0.000 0.207 335 L C 2.593 179.419 176.870 -0.074 0.000 1.072 335 L CA 2.611 57.379 54.840 -0.121 0.000 0.744 335 L CB -0.994 41.020 42.059 -0.074 0.000 0.895 335 L HN 0.105 nan 8.230 nan 0.000 0.433 336 G N -0.440 108.338 108.800 -0.036 0.000 2.480 336 G HA2 -0.208 3.753 3.960 0.002 0.000 0.216 336 G HA3 -0.208 3.753 3.960 0.002 0.000 0.216 336 G C -0.504 174.383 174.900 -0.021 0.000 1.200 336 G CA 0.963 46.053 45.100 -0.017 0.000 0.782 336 G HN 0.381 nan 8.290 nan 0.000 0.554 337 P HA -0.041 nan 4.420 nan 0.000 0.215 337 P C 1.412 178.696 177.300 -0.028 0.000 1.157 337 P CA 0.650 63.742 63.100 -0.012 0.000 0.874 337 P CB -0.043 31.657 31.700 -0.001 0.000 0.790 341 G N 1.445 110.240 108.800 -0.007 0.000 2.598 341 G HA2 0.057 4.018 3.960 0.002 0.000 0.215 341 G HA3 0.057 4.018 3.960 0.002 0.000 0.215 341 G C 0.874 175.765 174.900 -0.014 0.000 1.131 341 G CA 0.619 45.715 45.100 -0.007 0.000 0.785 341 G HN 0.549 nan 8.290 nan 0.000 0.539 342 N N -0.548 118.137 118.700 -0.026 0.000 2.170 342 N HA 0.068 4.809 4.740 0.002 0.000 0.222 342 N C -0.330 175.165 175.510 -0.026 0.000 1.218 342 N CA 0.131 53.163 53.050 -0.031 0.000 0.889 342 N CB 1.508 39.967 38.487 -0.046 0.000 1.083 342 N HN 0.202 nan 8.380 nan 0.000 0.520 343 T N -1.154 113.398 114.554 -0.003 0.000 2.912 343 T HA 0.534 4.885 4.350 0.002 0.000 0.299 343 T C 0.061 174.787 174.700 0.042 0.000 1.052 343 T CA -0.437 61.680 62.100 0.029 0.000 0.996 343 T CB 1.869 70.809 68.868 0.120 0.000 1.070 343 T HN 0.004 nan 8.240 nan 0.000 0.465 344 A N 3.247 126.047 122.820 -0.033 0.000 2.251 344 A HA 0.330 4.651 4.320 0.002 0.000 0.209 344 A C 0.028 177.657 177.584 0.073 0.000 1.187 344 A CA 0.314 52.337 52.037 -0.023 0.000 0.823 344 A CB -0.374 18.571 19.000 -0.092 0.000 0.846 344 A HN 0.719 nan 8.150 nan 0.000 0.486 345 Y N 0.715 121.100 120.300 0.142 0.000 2.326 345 Y HA 0.388 4.939 4.550 0.002 0.000 0.324 345 Y C -1.831 174.139 175.900 0.118 0.000 1.291 345 Y CA -3.096 55.071 58.100 0.112 0.000 1.348 345 Y CB 0.101 38.631 38.460 0.115 0.000 1.294 345 Y HN 0.101 nan 8.280 nan 0.000 0.525 346 P HA 0.149 nan 4.420 nan 0.000 0.271 346 P C -1.125 176.290 177.300 0.192 0.000 1.218 346 P CA 0.031 63.213 63.100 0.135 0.000 0.780 346 P CB 1.253 32.967 31.700 0.023 0.000 0.901 347 V N 4.095 124.109 119.914 0.167 0.000 2.524 347 V HA 0.264 4.385 4.120 0.002 0.000 0.297 347 V C 0.081 176.234 176.094 0.097 0.000 1.035 347 V CA -0.620 61.785 62.300 0.176 0.000 0.867 347 V CB 1.712 33.630 31.823 0.158 0.000 1.004 347 V HN 0.380 nan 8.190 nan 0.000 0.426 348 I N 3.119 123.744 120.570 0.091 0.000 2.359 348 I HA 0.451 4.622 4.170 0.002 0.000 0.294 348 I C 0.488 176.624 176.117 0.031 0.000 0.987 348 I CA -0.068 61.252 61.300 0.033 0.000 1.225 348 I CB 1.671 39.694 38.000 0.039 0.000 1.366 348 I HN 0.465 nan 8.210 nan 0.000 0.466 349 S N 4.811 120.510 115.700 -0.002 0.000 2.438 349 S HA 0.259 4.730 4.470 0.002 0.000 0.293 349 S C -0.236 174.367 174.600 0.006 0.000 1.141 349 S CA -0.385 57.819 58.200 0.006 0.000 1.080 349 S CB 0.745 63.939 63.200 -0.010 0.000 0.978 349 S HN 0.763 nan 8.310 nan 0.000 0.479 350 C N 7.547 126.875 119.300 0.047 0.000 2.816 350 C HA 0.495 4.956 4.460 0.002 0.000 0.255 350 C C -2.903 172.158 174.990 0.118 0.000 1.141 350 C CA -2.463 56.611 59.018 0.093 0.000 1.554 350 C CB -0.994 26.828 27.740 0.138 0.000 1.778 350 C HN 0.535 nan 8.230 nan 0.000 0.429 351 P HA 0.193 nan 4.420 nan 0.000 0.268 351 P C -2.501 174.708 177.300 -0.152 0.000 1.204 351 P CA -0.874 62.192 63.100 -0.057 0.000 0.768 351 P CB 0.404 32.081 31.700 -0.039 0.000 0.842 352 P HA 0.138 nan 4.420 nan 0.000 0.219 352 P C -0.545 176.657 177.300 -0.163 0.000 1.832 352 P CA 0.026 62.803 63.100 -0.538 0.000 1.014 352 P CB 0.016 31.307 31.700 -0.681 0.000 1.939 353 L N 1.532 122.719 121.223 -0.060 0.000 2.452 353 L HA 0.419 4.760 4.340 0.002 0.000 0.267 353 L C 1.358 178.242 176.870 0.024 0.000 1.188 353 L CA 0.156 54.996 54.840 -0.000 0.000 0.821 353 L CB 0.298 42.363 42.059 0.010 0.000 1.102 353 L HN 0.230 nan 8.230 nan 0.000 0.470 354 T N -2.493 112.088 114.554 0.046 0.000 2.906 354 T HA 0.427 4.778 4.350 0.002 0.000 0.295 354 T C -2.063 172.662 174.700 0.042 0.000 1.061 354 T CA -1.722 60.406 62.100 0.046 0.000 1.000 354 T CB 2.112 71.015 68.868 0.057 0.000 1.103 354 T HN 0.423 nan 8.240 nan 0.000 0.486 355 P HA 0.006 nan 4.420 nan 0.000 0.228 355 P C 0.586 177.859 177.300 -0.045 0.000 1.151 355 P CA 0.610 63.706 63.100 -0.007 0.000 0.770 355 P CB 0.148 31.838 31.700 -0.016 0.000 0.786 356 D N -0.416 119.962 120.400 -0.035 0.000 2.088 356 D HA -0.143 4.498 4.640 0.002 0.000 0.191 356 D C 0.931 177.038 176.300 -0.321 0.000 0.992 356 D CA 1.349 55.253 54.000 -0.159 0.000 0.831 356 D CB -0.394 40.400 40.800 -0.011 0.000 0.973 356 D HN 0.350 nan 8.370 nan 0.000 0.447 357 W N -0.088 121.219 121.300 0.012 0.000 2.499 357 W HA 0.400 5.060 4.660 0.001 0.000 0.362 357 W C 1.772 178.306 176.519 0.025 0.000 0.945 357 W CA -0.279 57.078 57.345 0.020 0.000 1.721 357 W CB 0.043 29.512 29.460 0.015 0.000 1.156 357 W HN -0.066 nan 8.180 nan 0.000 0.547 358 G N 0.735 109.644 108.800 0.182 0.000 2.529 358 G HA2 -0.319 3.642 3.960 0.002 0.000 0.219 358 G HA3 -0.319 3.642 3.960 0.002 0.000 0.219 358 G C 1.463 176.433 174.900 0.116 0.000 1.177 358 G CA 1.802 46.971 45.100 0.115 0.000 0.773 358 G HN 0.105 nan 8.290 nan 0.000 0.573 359 V N 0.294 120.279 119.914 0.117 0.000 2.568 359 V HA -0.215 3.906 4.120 0.002 0.000 0.253 359 V C 2.915 179.173 176.094 0.273 0.000 1.072 359 V CA 2.302 64.695 62.300 0.156 0.000 1.084 359 V CB -0.272 31.629 31.823 0.130 0.000 0.676 359 V HN 0.346 nan 8.190 nan 0.000 0.469 360 Q N -0.899 119.068 119.800 0.278 0.000 2.204 360 Q HA -0.052 4.289 4.340 0.002 0.000 0.198 360 Q C 1.951 178.117 176.000 0.277 0.000 0.946 360 Q CA 1.125 57.116 55.803 0.314 0.000 0.859 360 Q CB -0.224 28.722 28.738 0.347 0.000 0.946 360 Q HN 0.579 nan 8.270 nan 0.000 0.474 361 D N -0.286 120.235 120.400 0.202 0.000 2.149 361 D HA -0.109 4.532 4.640 0.002 0.000 0.201 361 D C 1.925 178.276 176.300 0.086 0.000 0.972 361 D CA 1.351 55.427 54.000 0.127 0.000 0.835 361 D CB -0.218 40.632 40.800 0.084 0.000 0.966 361 D HN 0.242 nan 8.370 nan 0.000 0.476 362 V N -1.119 118.803 119.914 0.015 0.000 2.370 362 V HA -0.256 3.865 4.120 0.002 0.000 0.252 362 V C 2.064 178.069 176.094 -0.148 0.000 1.068 362 V CA 1.427 63.650 62.300 -0.129 0.000 1.061 362 V CB -1.532 30.105 31.823 -0.311 0.000 0.656 362 V HN 0.175 nan 8.190 nan 0.000 0.455 363 W N 1.742 123.055 121.300 0.022 0.000 2.424 363 W HA -0.090 4.571 4.660 0.001 0.000 0.264 363 W C 2.969 179.496 176.519 0.014 0.000 1.229 363 W CA 1.816 59.171 57.345 0.017 0.000 1.208 363 W CB -0.590 28.882 29.460 0.020 0.000 1.127 363 W HN 0.514 nan 8.180 nan 0.000 0.588 364 S N -1.885 113.928 115.700 0.189 0.000 2.489 364 S HA -0.055 4.416 4.470 0.002 0.000 0.228 364 S C 1.616 176.262 174.600 0.078 0.000 0.995 364 S CA 1.194 59.470 58.200 0.126 0.000 0.934 364 S CB -0.358 62.898 63.200 0.095 0.000 0.771 364 S HN 0.075 nan 8.310 nan 0.000 0.522 365 S N 1.098 116.820 115.700 0.037 0.000 2.470 365 S HA 0.403 4.874 4.470 0.002 0.000 0.222 365 S C 0.743 175.335 174.600 -0.014 0.000 1.024 365 S CA -0.080 58.119 58.200 -0.001 0.000 0.931 365 S CB -0.206 62.974 63.200 -0.034 0.000 0.791 365 S HN 0.421 nan 8.310 nan 0.000 0.513 366 L N 0.711 121.919 121.223 -0.025 0.000 2.569 366 L HA 0.503 4.844 4.340 0.002 0.000 0.247 366 L C 0.149 177.084 176.870 0.109 0.000 1.135 366 L CA -1.209 53.619 54.840 -0.020 0.000 0.812 366 L CB 0.086 42.047 42.059 -0.165 0.000 1.431 366 L HN -0.004 nan 8.230 nan 0.000 0.499 367 R N 0.427 121.022 120.500 0.159 0.000 2.974 367 R HA -0.169 4.172 4.340 0.002 0.000 0.258 367 R C -1.566 174.797 176.300 0.106 0.000 0.892 367 R CA 0.215 56.418 56.100 0.172 0.000 0.664 367 R CB -2.047 28.412 30.300 0.266 0.000 1.478 367 R HN 0.272 nan 8.270 nan 0.000 0.498 368 L N 2.187 123.452 121.223 0.070 0.000 2.330 368 L HA 0.601 4.942 4.340 0.002 0.000 0.271 368 L C -1.152 175.743 176.870 0.041 0.000 1.013 368 L CA -1.889 52.981 54.840 0.050 0.000 0.816 368 L CB 0.553 42.633 42.059 0.035 0.000 1.287 368 L HN 0.176 nan 8.230 nan 0.000 0.435 369 P HA 0.141 nan 4.420 nan 0.000 0.270 369 P C -0.405 176.908 177.300 0.023 0.000 1.223 369 P CA -0.441 62.674 63.100 0.026 0.000 0.785 369 P CB 0.589 32.302 31.700 0.021 0.000 0.923 370 S N -0.157 115.556 115.700 0.020 0.000 2.560 370 S HA 0.269 4.740 4.470 0.002 0.000 0.276 370 S C 1.222 175.831 174.600 0.016 0.000 1.350 370 S CA 0.427 58.638 58.200 0.018 0.000 1.024 370 S CB -0.577 62.632 63.200 0.016 0.000 0.864 370 S HN 1.142 nan 8.310 nan 0.000 0.536 371 G N 0.811 109.621 108.800 0.016 0.000 2.136 371 G HA2 -0.184 3.777 3.960 0.002 0.000 0.242 371 G HA3 -0.184 3.777 3.960 0.002 0.000 0.242 371 G C -0.213 174.697 174.900 0.016 0.000 0.989 371 G CA 0.259 45.368 45.100 0.015 0.000 0.682 371 G HN 0.897 nan 8.290 nan 0.000 0.522 372 L N 0.496 121.731 121.223 0.019 0.000 2.316 372 L HA 0.575 4.915 4.340 0.002 0.000 0.280 372 L C 1.582 178.465 176.870 0.023 0.000 1.006 372 L CA -0.231 54.621 54.840 0.020 0.000 0.836 372 L CB 1.548 43.617 42.059 0.018 0.000 1.221 372 L HN 0.118 nan 8.230 nan 0.000 0.418 373 G N 1.192 110.010 108.800 0.029 0.000 2.650 373 G HA2 -0.141 3.820 3.960 0.002 0.000 0.214 373 G HA3 -0.141 3.820 3.960 0.002 0.000 0.214 373 G C 0.771 175.688 174.900 0.028 0.000 1.136 373 G CA -0.151 44.968 45.100 0.032 0.000 0.789 373 G HN 0.635 nan 8.290 nan 0.000 0.536 374 C N 2.861 122.177 119.300 0.026 0.000 1.986 374 C HA 0.314 4.775 4.460 0.002 0.000 0.404 374 C C 1.378 176.361 174.990 -0.011 0.000 1.551 374 C CA 0.143 59.172 59.018 0.017 0.000 1.457 374 C CB -1.461 26.287 27.740 0.013 0.000 2.639 374 C HN 0.528 nan 8.230 nan 0.000 0.590 375 S N 4.906 120.586 115.700 -0.034 0.000 2.621 375 S HA 0.777 5.248 4.470 0.002 0.000 0.302 375 S C -0.469 174.057 174.600 -0.125 0.000 1.093 375 S CA -0.589 57.549 58.200 -0.103 0.000 1.017 375 S CB 1.767 64.856 63.200 -0.185 0.000 1.077 375 S HN 0.818 nan 8.310 nan 0.000 0.517 376 T N 1.556 116.016 114.554 -0.157 0.000 2.855 376 T HA 0.675 5.026 4.350 0.002 0.000 0.281 376 T C -1.076 173.513 174.700 -0.185 0.000 1.007 376 T CA -0.576 61.439 62.100 -0.142 0.000 1.009 376 T CB 1.364 70.156 68.868 -0.128 0.000 0.983 376 T HN 0.641 nan 8.240 nan 0.000 0.455 377 V N 4.079 123.910 119.914 -0.138 0.000 2.577 377 V HA 0.227 4.348 4.120 0.002 0.000 0.294 377 V C 0.763 176.827 176.094 -0.050 0.000 1.052 377 V CA -0.588 61.637 62.300 -0.125 0.000 0.891 377 V CB 1.536 33.274 31.823 -0.143 0.000 1.017 377 V HN 0.837 nan 8.190 nan 0.000 0.436 378 L N 1.894 123.092 121.223 -0.043 0.000 2.056 378 L HA 0.020 4.361 4.340 0.002 0.000 0.207 378 L C 1.610 178.503 176.870 0.039 0.000 1.078 378 L CA 1.209 56.049 54.840 -0.000 0.000 0.749 378 L CB -0.091 41.956 42.059 -0.020 0.000 0.901 378 L HN 0.655 nan 8.230 nan 0.000 0.433 379 S N -0.033 115.675 115.700 0.013 0.000 2.498 379 S HA 0.096 4.567 4.470 0.002 0.000 0.281 379 S C -1.499 173.094 174.600 -0.011 0.000 1.265 379 S CA -1.329 56.878 58.200 0.011 0.000 1.071 379 S CB 1.038 64.243 63.200 0.009 0.000 0.894 379 S HN -0.097 nan 8.310 nan 0.000 0.491 380 P HA -0.149 nan 4.420 nan 0.000 0.214 380 P C 1.442 178.698 177.300 -0.074 0.000 1.163 380 P CA 1.067 64.053 63.100 -0.189 0.000 0.883 380 P CB 0.067 31.516 31.700 -0.419 0.000 0.788 381 E N -0.461 119.714 120.200 -0.041 0.000 2.106 381 E HA -0.097 4.254 4.350 0.002 0.000 0.192 381 E C 2.326 178.969 176.600 0.073 0.000 0.984 381 E CA 1.726 58.136 56.400 0.018 0.000 0.806 381 E CB -1.827 27.880 29.700 0.012 0.000 0.750 381 E HN 0.224 nan 8.360 nan 0.000 0.458 382 G N 2.040 110.870 108.800 0.051 0.000 2.442 382 G HA2 -0.334 3.627 3.960 0.002 0.000 0.219 382 G HA3 -0.334 3.627 3.960 0.002 0.000 0.219 382 G C 1.867 176.822 174.900 0.092 0.000 1.141 382 G CA 1.822 46.965 45.100 0.071 0.000 0.763 382 G HN 0.489 nan 8.290 nan 0.000 0.554 383 S N 1.014 116.753 115.700 0.065 0.000 2.383 383 S HA 0.221 4.692 4.470 0.002 0.000 0.227 383 S C 2.591 177.269 174.600 0.129 0.000 1.026 383 S CA 1.354 59.606 58.200 0.087 0.000 0.981 383 S CB -0.375 62.855 63.200 0.050 0.000 0.818 383 S HN 0.565 nan 8.310 nan 0.000 0.472 384 A N 1.572 124.464 122.820 0.120 0.000 1.902 384 A HA -0.115 4.206 4.320 0.002 0.000 0.217 384 A C 2.352 180.036 177.584 0.166 0.000 1.181 384 A CA 1.595 53.726 52.037 0.157 0.000 0.623 384 A CB -0.999 18.105 19.000 0.174 0.000 0.818 384 A HN 0.660 nan 8.150 nan 0.000 0.443 385 Q N -1.691 118.220 119.800 0.184 0.000 2.061 385 Q HA -0.209 4.132 4.340 0.002 0.000 0.204 385 Q C 1.856 177.795 176.000 -0.102 0.000 0.984 385 Q CA 1.947 57.754 55.803 0.006 0.000 0.846 385 Q CB -0.295 28.513 28.738 0.116 0.000 0.902 385 Q HN 0.630 nan 8.270 nan 0.000 0.421 386 F N 0.589 120.482 119.950 -0.095 0.000 2.095 386 F HA -0.198 4.330 4.527 0.002 0.000 0.298 386 F C 2.079 177.794 175.800 -0.143 0.000 1.104 386 F CA 1.555 59.489 58.000 -0.110 0.000 1.232 386 F CB -0.620 38.337 39.000 -0.072 0.000 0.987 386 F HN 0.178 nan 8.300 nan 0.000 0.475 387 A N 0.325 123.136 122.820 -0.016 0.000 1.908 387 A HA -0.157 4.164 4.320 0.002 0.000 0.218 387 A C 2.438 179.913 177.584 -0.182 0.000 1.181 387 A CA 2.130 54.088 52.037 -0.133 0.000 0.627 387 A CB -1.635 17.383 19.000 0.030 0.000 0.818 387 A HN 0.519 nan 8.150 nan 0.000 0.445 388 A N -0.594 122.133 122.820 -0.155 0.000 1.865 388 A HA -0.267 4.054 4.320 0.002 0.000 0.217 388 A C 2.101 179.519 177.584 -0.276 0.000 1.191 388 A CA 1.835 53.736 52.037 -0.227 0.000 0.623 388 A CB -0.739 17.796 19.000 -0.775 0.000 0.826 388 A HN 0.667 nan 8.150 nan 0.000 0.444 389 Q N -0.564 118.996 119.800 -0.400 0.000 2.234 389 Q HA -0.102 4.239 4.340 0.002 0.000 0.206 389 Q C 1.970 177.762 176.000 -0.347 0.000 0.980 389 Q CA 1.362 56.949 55.803 -0.359 0.000 0.869 389 Q CB -0.355 28.135 28.738 -0.414 0.000 0.912 389 Q HN 0.762 nan 8.270 nan 0.000 0.436 390 I N -0.347 119.930 120.570 -0.489 0.000 2.133 390 I HA -0.246 3.925 4.170 0.002 0.000 0.238 390 I C 1.794 177.719 176.117 -0.321 0.000 1.074 390 I CA 1.351 62.356 61.300 -0.492 0.000 1.342 390 I CB -0.261 37.340 38.000 -0.665 0.000 1.053 390 I HN 0.160 nan 8.210 nan 0.000 0.404 391 F N 0.836 120.680 119.950 -0.177 0.000 2.216 391 F HA -0.117 4.411 4.527 0.001 0.000 0.300 391 F C 2.555 178.303 175.800 -0.086 0.000 1.085 391 F CA 0.892 58.814 58.000 -0.130 0.000 1.326 391 F CB -0.764 38.157 39.000 -0.131 0.000 1.027 391 F HN 0.085 nan 8.300 nan 0.000 0.497 392 G N 0.382 109.236 108.800 0.091 0.000 2.462 392 G HA2 -0.237 3.724 3.960 0.002 0.000 0.220 392 G HA3 -0.237 3.724 3.960 0.002 0.000 0.220 392 G C 1.609 176.601 174.900 0.153 0.000 1.121 392 G CA 0.577 45.751 45.100 0.124 0.000 0.758 392 G HN 0.333 nan 8.290 nan 0.000 0.559 393 L N 0.247 121.515 121.223 0.074 0.000 2.353 393 L HA -0.011 4.330 4.340 0.002 0.000 0.220 393 L C 2.492 179.374 176.870 0.020 0.000 1.133 393 L CA 0.914 55.776 54.840 0.036 0.000 0.798 393 L CB 0.106 42.157 42.059 -0.012 0.000 0.922 393 L HN 0.211 nan 8.230 nan 0.000 0.445 394 S N -2.094 113.635 115.700 0.049 0.000 2.631 394 S HA 0.113 4.584 4.470 0.002 0.000 0.246 394 S C 0.535 175.159 174.600 0.040 0.000 1.068 394 S CA -0.347 57.877 58.200 0.041 0.000 0.995 394 S CB 0.346 63.578 63.200 0.053 0.000 0.944 394 S HN 0.279 nan 8.310 nan 0.000 0.529 395 N N 1.843 120.570 118.700 0.045 0.000 2.558 395 N HA 0.099 4.840 4.740 0.002 0.000 0.242 395 N C 0.825 176.329 175.510 -0.010 0.000 0.979 395 N CA -0.185 52.850 53.050 -0.025 0.000 0.931 395 N CB 0.610 39.064 38.487 -0.056 0.000 1.122 395 N HN 0.462 nan 8.380 nan 0.000 0.508 396 H N 3.745 122.828 119.070 0.022 0.000 2.421 396 H HA -0.068 4.489 4.556 0.002 0.000 0.298 396 H C 1.158 176.551 175.328 0.109 0.000 1.087 396 H CA 0.729 56.808 56.048 0.051 0.000 1.330 396 H CB 0.151 29.883 29.762 -0.050 0.000 1.388 396 H HN 0.456 nan 8.280 nan 0.000 0.526 397 L N 0.731 121.605 121.223 -0.582 0.000 2.083 397 L HA -0.142 4.199 4.340 0.002 0.000 0.209 397 L C 2.899 179.744 176.870 -0.042 0.000 1.083 397 L CA 0.918 55.597 54.840 -0.268 0.000 0.752 397 L CB -0.275 41.587 42.059 -0.327 0.000 0.899 397 L HN 0.137 nan 8.230 nan 0.000 0.433 398 V N -0.760 119.139 119.914 -0.024 0.000 2.323 398 V HA -0.272 3.849 4.120 0.002 0.000 0.244 398 V C 2.101 178.236 176.094 0.069 0.000 1.041 398 V CA 1.670 63.991 62.300 0.035 0.000 1.025 398 V CB -0.677 31.158 31.823 0.021 0.000 0.656 398 V HN 0.668 nan 8.190 nan 0.000 0.451 399 W N 1.278 122.551 121.300 -0.045 0.000 2.321 399 W HA -0.252 4.409 4.660 0.003 0.000 0.306 399 W C 2.347 178.867 176.519 0.001 0.000 1.217 399 W CA 2.202 59.529 57.345 -0.030 0.000 1.257 399 W CB -0.680 28.778 29.460 -0.005 0.000 1.145 399 W HN 0.319 nan 8.180 nan 0.000 0.509 400 S N 0.873 116.710 115.700 0.228 0.000 2.359 400 S HA -0.218 4.253 4.470 0.002 0.000 0.224 400 S C 1.802 176.392 174.600 -0.016 0.000 1.035 400 S CA 1.868 60.146 58.200 0.131 0.000 1.018 400 S CB -0.436 62.879 63.200 0.193 0.000 0.876 400 S HN 0.276 nan 8.310 nan 0.000 0.448 401 K N 0.236 120.654 120.400 0.029 0.000 2.097 401 K HA -0.032 4.289 4.320 0.002 0.000 0.206 401 K C 1.883 178.528 176.600 0.074 0.000 1.049 401 K CA 0.768 57.104 56.287 0.082 0.000 0.933 401 K CB -0.224 32.392 32.500 0.193 0.000 0.717 401 K HN 0.166 nan 8.250 nan 0.000 0.442 402 L N 1.220 122.398 121.223 -0.076 0.000 1.994 402 L HA -0.155 4.186 4.340 0.002 0.000 0.208 402 L C 2.310 179.028 176.870 -0.253 0.000 1.071 402 L CA 1.595 56.317 54.840 -0.197 0.000 0.745 402 L CB -0.788 41.012 42.059 -0.431 0.000 0.892 402 L HN 0.116 nan 8.230 nan 0.000 0.431 403 R N -0.733 119.501 120.500 -0.443 0.000 2.083 403 R HA -0.154 4.187 4.340 0.002 0.000 0.237 403 R C 2.102 178.325 176.300 -0.128 0.000 1.137 403 R CA 1.549 57.436 56.100 -0.355 0.000 0.951 403 R CB -0.606 29.457 30.300 -0.393 0.000 0.851 403 R HN 0.407 nan 8.270 nan 0.000 0.434 404 A N -0.001 122.779 122.820 -0.066 0.000 1.908 404 A HA -0.187 4.134 4.320 0.002 0.000 0.218 404 A C 2.335 179.924 177.584 0.008 0.000 1.181 404 A CA 2.033 54.066 52.037 -0.006 0.000 0.627 404 A CB -0.697 18.310 19.000 0.012 0.000 0.818 404 A HN 0.353 nan 8.150 nan 0.000 0.445 405 S N -0.518 115.191 115.700 0.015 0.000 2.359 405 S HA -0.145 4.326 4.470 0.002 0.000 0.224 405 S C 1.891 176.514 174.600 0.038 0.000 1.035 405 S CA 1.467 59.692 58.200 0.042 0.000 1.018 405 S CB -0.531 62.732 63.200 0.106 0.000 0.876 405 S HN 0.492 nan 8.310 nan 0.000 0.448 406 I N 1.109 121.682 120.570 0.004 0.000 2.118 406 I HA -0.228 3.943 4.170 0.002 0.000 0.241 406 I C 2.370 178.531 176.117 0.072 0.000 1.070 406 I CA 1.326 62.638 61.300 0.018 0.000 1.327 406 I CB -0.493 37.481 38.000 -0.043 0.000 1.034 406 I HN 0.354 nan 8.210 nan 0.000 0.405 407 L N 1.358 122.609 121.223 0.047 0.000 1.956 407 L HA -0.266 4.075 4.340 0.002 0.000 0.216 407 L C 2.214 179.180 176.870 0.159 0.000 1.073 407 L CA 2.059 56.950 54.840 0.085 0.000 0.762 407 L CB -1.088 40.995 42.059 0.041 0.000 0.889 407 L HN 0.221 nan 8.230 nan 0.000 0.433 408 N N -0.679 118.080 118.700 0.097 0.000 2.137 408 N HA -0.187 4.554 4.740 0.002 0.000 0.190 408 N C 1.698 177.258 175.510 0.083 0.000 1.017 408 N CA 1.997 55.096 53.050 0.081 0.000 0.859 408 N CB -0.630 37.881 38.487 0.040 0.000 1.002 408 N HN 0.526 nan 8.380 nan 0.000 0.428 409 T N 0.741 115.351 114.554 0.093 0.000 2.821 409 T HA -0.129 4.222 4.350 0.002 0.000 0.267 409 T C 1.514 176.269 174.700 0.093 0.000 1.046 409 T CA 0.705 62.849 62.100 0.074 0.000 1.139 409 T CB -0.183 68.730 68.868 0.075 0.000 0.871 409 T HN 0.481 nan 8.240 nan 0.000 0.454 410 W N 2.539 123.820 121.300 -0.032 0.000 2.379 410 W HA -0.115 4.546 4.660 0.002 0.000 0.307 410 W C 1.517 177.985 176.519 -0.086 0.000 1.200 410 W CA 0.622 57.935 57.345 -0.055 0.000 1.297 410 W CB -0.633 28.799 29.460 -0.048 0.000 1.140 410 W HN 0.128 nan 8.180 nan 0.000 0.507 411 I N 1.653 122.299 120.570 0.128 0.000 2.151 411 I HA -0.308 3.863 4.170 0.002 0.000 0.243 411 I C 2.474 178.505 176.117 -0.144 0.000 1.080 411 I CA 1.837 63.125 61.300 -0.020 0.000 1.339 411 I CB -1.763 36.272 38.000 0.058 0.000 1.039 411 I HN -0.049 nan 8.210 nan 0.000 0.409 412 S N 0.891 116.540 115.700 -0.085 0.000 2.382 412 S HA -0.090 4.381 4.470 0.002 0.000 0.228 412 S C 2.123 176.636 174.600 -0.145 0.000 1.027 412 S CA 0.950 59.094 58.200 -0.093 0.000 0.991 412 S CB -0.300 62.871 63.200 -0.049 0.000 0.823 412 S HN 0.352 nan 8.310 nan 0.000 0.469 413 L N 1.210 122.314 121.223 -0.198 0.000 1.994 413 L HA -0.127 4.214 4.340 0.002 0.000 0.208 413 L C 2.584 179.266 176.870 -0.314 0.000 1.071 413 L CA 1.229 55.927 54.840 -0.236 0.000 0.745 413 L CB -0.307 41.591 42.059 -0.268 0.000 0.892 413 L HN 0.166 nan 8.230 nan 0.000 0.431 414 K N -0.200 119.904 120.400 -0.493 0.000 2.059 414 K HA -0.283 4.038 4.320 0.002 0.000 0.212 414 K C 2.072 178.513 176.600 -0.264 0.000 1.050 414 K CA 1.811 57.811 56.287 -0.479 0.000 0.927 414 K CB -0.331 31.799 32.500 -0.616 0.000 0.714 414 K HN 0.376 nan 8.250 nan 0.000 0.447 415 Q N -0.466 119.212 119.800 -0.204 0.000 2.119 415 Q HA -0.032 4.309 4.340 0.002 0.000 0.201 415 Q C 1.952 177.888 176.000 -0.107 0.000 0.972 415 Q CA 1.527 57.252 55.803 -0.129 0.000 0.847 415 Q CB -0.111 28.569 28.738 -0.096 0.000 0.903 415 Q HN 0.378 nan 8.270 nan 0.000 0.433 416 A N 0.610 123.363 122.820 -0.113 0.000 1.933 416 A HA -0.236 4.085 4.320 0.002 0.000 0.218 416 A C 1.768 179.299 177.584 -0.088 0.000 1.175 416 A CA 1.843 53.827 52.037 -0.088 0.000 0.628 416 A CB -0.627 18.323 19.000 -0.084 0.000 0.814 416 A HN 0.420 nan 8.150 nan 0.000 0.444 417 D N -0.514 119.818 120.400 -0.114 0.000 2.117 417 D HA -0.169 4.472 4.640 0.002 0.000 0.198 417 D C 1.931 178.180 176.300 -0.085 0.000 0.982 417 D CA 1.638 55.577 54.000 -0.103 0.000 0.828 417 D CB -0.143 40.576 40.800 -0.134 0.000 0.967 417 D HN 0.468 nan 8.370 nan 0.000 0.464 418 K N 0.072 120.416 120.400 -0.092 0.000 2.148 418 K HA -0.094 4.227 4.320 0.002 0.000 0.204 418 K C 2.064 178.633 176.600 -0.052 0.000 1.050 418 K CA 0.972 57.218 56.287 -0.069 0.000 0.942 418 K CB 0.051 32.509 32.500 -0.070 0.000 0.724 418 K HN -0.049 nan 8.250 nan 0.000 0.446 419 K N 0.263 120.630 120.400 -0.054 0.000 2.217 419 K HA 0.012 4.333 4.320 0.002 0.000 0.202 419 K C 1.857 178.435 176.600 -0.037 0.000 1.051 419 K CA 0.896 57.159 56.287 -0.041 0.000 0.952 419 K CB 0.074 32.549 32.500 -0.041 0.000 0.736 419 K HN 0.222 nan 8.250 nan 0.000 0.453 420 I N 0.033 120.577 120.570 -0.042 0.000 3.226 420 I HA -0.107 4.064 4.170 0.002 0.000 0.277 420 I C 2.070 178.168 176.117 -0.032 0.000 1.243 420 I CA 0.383 61.662 61.300 -0.035 0.000 1.459 420 I CB 0.118 38.095 38.000 -0.038 0.000 1.093 420 I HN 0.075 nan 8.210 nan 0.000 0.453 421 R N 0.783 121.261 120.500 -0.036 0.000 2.115 421 R HA -0.131 4.210 4.340 0.002 0.000 0.230 421 R C 1.931 178.216 176.300 -0.025 0.000 1.111 421 R CA 1.170 57.251 56.100 -0.032 0.000 0.976 421 R CB 0.028 30.305 30.300 -0.037 0.000 0.870 421 R HN 0.402 nan 8.270 nan 0.000 0.445 422 E N -0.161 120.025 120.200 -0.024 0.000 2.160 422 E HA -0.193 4.158 4.350 0.002 0.000 0.195 422 E C 1.387 177.978 176.600 -0.017 0.000 0.991 422 E CA 1.023 57.411 56.400 -0.019 0.000 0.810 422 E CB -0.206 29.483 29.700 -0.018 0.000 0.742 422 E HN 0.407 nan 8.360 nan 0.000 0.466 423 C N 2.159 121.448 119.300 -0.018 0.000 2.396 423 C HA 0.230 4.691 4.460 0.002 0.000 0.334 423 C C 0.971 175.951 174.990 -0.015 0.000 1.313 423 C CA -0.659 58.349 59.018 -0.016 0.000 1.719 423 C CB -1.585 26.145 27.740 -0.017 0.000 1.893 423 C HN 0.215 nan 8.230 nan 0.000 0.589 424 N N 0.607 119.298 118.700 -0.015 0.000 2.351 424 N HA 0.218 4.959 4.740 0.002 0.000 0.254 424 N C -0.244 175.259 175.510 -0.012 0.000 1.241 424 N CA -0.079 52.962 53.050 -0.014 0.000 0.883 424 N CB 0.687 39.165 38.487 -0.016 0.000 1.202 424 N HN 0.289 nan 8.380 nan 0.000 0.512 425 L N 0.000 121.217 121.223 -0.011 0.000 2.949 425 L HA 0.000 4.341 4.340 0.002 0.000 0.249 425 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 425 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 425 L HN 0.000 nan 8.230 nan 0.000 0.502