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 3al6_1_A DATA FIRST_RESID 5 DATA SEQUENCE HLPVPRLEGV SREQFMQHLY PQRKPLVLEG IDLGPCTSKW TVDYLSQVGG DATA SEQUENCE KKEVKIHVXX XXQMDXXXKN FVYRTLPFDQ LVQRAAEXKH KEFFVSEDEK DATA SEQUENCE YYLRSLGEDP RKDVADIRKQ FPLLKGDIKF PEFFKEEQFF SSVFRISSPG DATA SEQUENCE LQLWTHYDVM DNLLIQVTGK KRVVLFSPRD AQYLYLKGTK SEVLNIDNPD DATA SEQUENCE LAKYPLFSKA RRYECSLEAG DVLFIPALWF HNVISEEFGV GVNIFWKHLP DATA SEQUENCE SECYDKTDTY GNKDPTAASR AAQILDRALK TLAELPEEYR DFYARRMVLH DATA SEQUENCE IQDKAYS 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.266 175.328 -0.103 0.000 0.993 5 H CA 0.000 56.011 56.048 -0.061 0.000 1.023 5 H CB 0.000 29.742 29.762 -0.032 0.000 1.292 6 L N 2.993 124.176 121.223 -0.066 0.000 2.543 6 L HA 0.085 4.425 4.340 0.001 0.000 0.285 6 L C -1.861 174.955 176.870 -0.089 0.000 1.236 6 L CA -0.895 53.825 54.840 -0.199 0.000 0.871 6 L CB 0.222 41.914 42.059 -0.612 0.000 1.121 6 L HN 0.234 nan 8.230 nan 0.000 0.501 7 P HA 0.184 nan 4.420 nan 0.000 0.293 7 P C -0.875 176.459 177.300 0.057 0.000 1.291 7 P CA -0.526 62.595 63.100 0.036 0.000 0.867 7 P CB 1.854 33.569 31.700 0.025 0.000 1.074 8 V N 2.228 122.211 119.914 0.115 0.000 2.461 8 V HA 0.378 4.498 4.120 0.001 0.000 0.275 8 V C -2.453 173.691 176.094 0.083 0.000 1.047 8 V CA -2.281 60.102 62.300 0.138 0.000 0.955 8 V CB -0.120 31.777 31.823 0.123 0.000 0.988 8 V HN 0.388 nan 8.190 nan 0.000 0.471 9 P HA 0.127 nan 4.420 nan 0.000 0.261 9 P C -0.725 176.609 177.300 0.057 0.000 1.173 9 P CA 0.593 63.727 63.100 0.057 0.000 0.760 9 P CB 0.164 31.897 31.700 0.055 0.000 0.783 10 R N 2.807 123.334 120.500 0.046 0.000 2.540 10 R HA 0.746 5.086 4.340 0.001 0.000 0.287 10 R C -0.482 175.842 176.300 0.041 0.000 0.980 10 R CA -0.837 55.290 56.100 0.046 0.000 0.966 10 R CB 1.167 31.489 30.300 0.037 0.000 1.106 10 R HN 0.408 nan 8.270 nan 0.000 0.480 11 L N 1.680 122.930 121.223 0.046 0.000 2.455 11 L HA 0.399 4.740 4.340 0.001 0.000 0.264 11 L C -0.531 176.362 176.870 0.039 0.000 0.968 11 L CA -0.933 53.932 54.840 0.041 0.000 0.827 11 L CB 2.372 44.461 42.059 0.051 0.000 1.317 11 L HN 0.695 nan 8.230 nan 0.000 0.407 12 E N 0.637 120.854 120.200 0.028 0.000 2.222 12 E HA 0.598 4.948 4.350 0.001 0.000 0.267 12 E C 0.587 177.202 176.600 0.024 0.000 0.963 12 E CA -0.831 55.584 56.400 0.024 0.000 0.837 12 E CB 1.558 31.267 29.700 0.014 0.000 1.183 12 E HN 0.753 nan 8.360 nan 0.000 0.403 13 G N 0.599 109.412 108.800 0.022 0.000 2.356 13 G HA2 -0.273 3.687 3.960 0.001 0.000 0.296 13 G HA3 -0.273 3.687 3.960 0.001 0.000 0.296 13 G C 0.095 175.012 174.900 0.028 0.000 1.022 13 G CA 0.540 45.651 45.100 0.020 0.000 0.961 13 G HN 0.539 nan 8.290 nan 0.000 0.510 14 V N 0.390 120.331 119.914 0.045 0.000 2.583 14 V HA 0.772 4.892 4.120 0.001 0.000 0.287 14 V C 0.708 176.841 176.094 0.065 0.000 1.051 14 V CA 0.289 62.620 62.300 0.052 0.000 1.010 14 V CB 1.514 33.374 31.823 0.063 0.000 0.988 14 V HN 1.285 nan 8.190 nan 0.000 0.478 15 S N 5.945 121.675 115.700 0.050 0.000 2.617 15 S HA 0.444 4.915 4.470 0.001 0.000 0.283 15 S C 0.992 175.625 174.600 0.054 0.000 1.189 15 S CA -0.277 57.957 58.200 0.057 0.000 1.036 15 S CB 1.511 64.735 63.200 0.041 0.000 1.014 15 S HN 0.971 nan 8.310 nan 0.000 0.522 16 R N 0.953 121.517 120.500 0.106 0.000 2.168 16 R HA -0.264 4.076 4.340 0.001 0.000 0.242 16 R C 2.470 178.777 176.300 0.011 0.000 1.123 16 R CA 2.753 58.915 56.100 0.104 0.000 0.928 16 R CB -1.339 29.009 30.300 0.079 0.000 0.873 16 R HN 0.948 nan 8.270 nan 0.000 0.434 17 E N 0.820 121.032 120.200 0.020 0.000 2.031 17 E HA -0.272 4.078 4.350 0.001 0.000 0.193 17 E C 1.753 178.368 176.600 0.025 0.000 0.994 17 E CA 1.477 57.881 56.400 0.008 0.000 0.800 17 E CB -0.927 28.792 29.700 0.031 0.000 0.752 17 E HN 0.698 nan 8.360 nan 0.000 0.447 18 Q N -1.371 118.486 119.800 0.094 0.000 2.133 18 Q HA -0.204 4.136 4.340 0.001 0.000 0.208 18 Q C 2.114 178.156 176.000 0.069 0.000 0.991 18 Q CA 2.340 58.255 55.803 0.187 0.000 0.867 18 Q CB -0.390 28.402 28.738 0.091 0.000 0.911 18 Q HN 0.648 nan 8.270 nan 0.000 0.417 19 F N 0.558 120.370 119.950 -0.231 0.000 2.031 19 F HA -0.204 4.324 4.527 0.001 0.000 0.295 19 F C 2.187 177.799 175.800 -0.313 0.000 1.133 19 F CA 2.009 59.764 58.000 -0.409 0.000 1.188 19 F CB -0.347 38.071 39.000 -0.971 0.000 0.974 19 F HN 0.055 nan 8.300 nan 0.000 0.473 20 M N -0.201 119.269 119.600 -0.218 0.000 2.149 20 M HA -0.267 4.214 4.480 0.001 0.000 0.261 20 M C 1.931 178.063 176.300 -0.279 0.000 1.064 20 M CA 1.954 57.097 55.300 -0.261 0.000 1.102 20 M CB -0.501 32.025 32.600 -0.123 0.000 1.369 20 M HN 0.339 nan 8.290 nan 0.000 0.408 21 Q N -1.733 117.838 119.800 -0.381 0.000 2.384 21 Q HA 0.025 4.365 4.340 0.001 0.000 0.207 21 Q C 1.077 176.610 176.000 -0.778 0.000 0.904 21 Q CA 0.470 55.913 55.803 -0.600 0.000 0.933 21 Q CB 0.578 28.858 28.738 -0.762 0.000 1.077 21 Q HN 0.651 nan 8.270 nan 0.000 0.522 22 H N -1.960 117.034 119.070 -0.127 0.000 3.436 22 H HA 0.179 4.735 4.556 0.000 0.000 0.244 22 H C 1.525 176.757 175.328 -0.160 0.000 1.009 22 H CA 0.120 56.101 56.048 -0.111 0.000 1.129 22 H CB 0.764 30.479 29.762 -0.078 0.000 1.473 22 H HN 0.069 nan 8.280 nan 0.000 0.510 23 L N -0.259 120.852 121.223 -0.188 0.000 2.262 23 L HA 0.015 4.356 4.340 0.001 0.000 0.197 23 L C 2.428 179.023 176.870 -0.459 0.000 1.073 23 L CA 0.480 55.148 54.840 -0.287 0.000 0.800 23 L CB -0.540 41.336 42.059 -0.304 0.000 0.987 23 L HN 0.024 nan 8.230 nan 0.000 0.470 24 Y N 1.989 121.682 120.300 -1.012 0.000 2.062 24 Y HA -0.289 4.262 4.550 0.001 0.000 0.276 24 Y C -0.493 175.202 175.900 -0.343 0.000 1.189 24 Y CA 2.286 59.842 58.100 -0.906 0.000 1.130 24 Y CB -1.275 36.635 38.460 -0.918 0.000 0.959 24 Y HN 0.127 nan 8.280 nan 0.000 0.499 25 P HA -0.170 nan 4.420 nan 0.000 0.220 25 P C 1.090 178.302 177.300 -0.146 0.000 1.148 25 P CA 1.893 64.904 63.100 -0.148 0.000 0.803 25 P CB -0.132 31.535 31.700 -0.054 0.000 0.782 26 Q N -1.096 118.622 119.800 -0.137 0.000 2.248 26 Q HA -0.151 4.189 4.340 0.001 0.000 0.208 26 Q C 0.290 176.236 176.000 -0.089 0.000 0.984 26 Q CA 0.724 56.476 55.803 -0.084 0.000 0.875 26 Q CB -0.336 28.360 28.738 -0.070 0.000 0.910 26 Q HN -0.074 nan 8.270 nan 0.000 0.433 27 R N 0.283 120.687 120.500 -0.160 0.000 3.422 27 R HA -0.121 4.220 4.340 0.001 0.000 0.267 27 R C -1.313 174.874 176.300 -0.188 0.000 1.074 27 R CA 0.818 56.821 56.100 -0.163 0.000 0.718 27 R CB -1.398 28.845 30.300 -0.094 0.000 1.157 27 R HN 0.124 nan 8.270 nan 0.000 0.440 28 K N -0.003 120.263 120.400 -0.223 0.000 2.422 28 K HA 0.452 4.773 4.320 0.001 0.000 0.251 28 K C -2.464 173.865 176.600 -0.452 0.000 0.933 28 K CA -2.120 53.874 56.287 -0.487 0.000 0.798 28 K CB 2.536 34.908 32.500 -0.214 0.000 1.238 28 K HN -0.156 nan 8.250 nan 0.000 0.428 29 P HA 0.132 nan 4.420 nan 0.000 0.269 29 P C -0.927 176.325 177.300 -0.081 0.000 1.217 29 P CA -0.295 62.532 63.100 -0.455 0.000 0.783 29 P CB 0.539 31.917 31.700 -0.537 0.000 0.898 30 L N 0.535 121.801 121.223 0.071 0.000 2.902 30 L HA 0.222 4.562 4.340 0.001 0.000 0.261 30 L C -0.728 176.241 176.870 0.163 0.000 0.928 30 L CA -0.658 54.267 54.840 0.142 0.000 1.024 30 L CB 1.510 43.699 42.059 0.217 0.000 1.629 30 L HN 0.240 nan 8.230 nan 0.000 0.478 31 V N 4.529 124.511 119.914 0.113 0.000 2.532 31 V HA 0.704 4.825 4.120 0.001 0.000 0.295 31 V C -0.974 175.181 176.094 0.102 0.000 1.041 31 V CA -0.445 61.917 62.300 0.104 0.000 0.926 31 V CB 1.829 33.693 31.823 0.068 0.000 0.992 31 V HN 0.581 nan 8.190 nan 0.000 0.457 32 L N 5.617 126.901 121.223 0.102 0.000 2.295 32 L HA 0.577 4.917 4.340 0.001 0.000 0.281 32 L C 0.160 177.063 176.870 0.055 0.000 1.018 32 L CA -0.352 54.543 54.840 0.092 0.000 0.841 32 L CB 1.319 43.458 42.059 0.132 0.000 1.218 32 L HN 0.719 nan 8.230 nan 0.000 0.424 33 E N 1.806 122.031 120.200 0.042 0.000 2.354 33 E HA 0.300 4.651 4.350 0.001 0.000 0.269 33 E C 0.863 177.471 176.600 0.013 0.000 1.036 33 E CA 0.388 56.802 56.400 0.023 0.000 0.876 33 E CB 1.089 30.802 29.700 0.021 0.000 1.009 33 E HN 0.794 nan 8.360 nan 0.000 0.416 34 G N 3.293 112.091 108.800 -0.003 0.000 2.249 34 G HA2 -0.288 3.672 3.960 0.001 0.000 0.273 34 G HA3 -0.288 3.672 3.960 0.001 0.000 0.273 34 G C 0.229 175.116 174.900 -0.022 0.000 1.036 34 G CA -0.032 45.060 45.100 -0.014 0.000 0.824 34 G HN 0.450 nan 8.290 nan 0.000 0.504 35 I N -0.100 120.452 120.570 -0.031 0.000 2.779 35 I HA 0.163 4.333 4.170 0.001 0.000 0.285 35 I C 0.584 176.652 176.117 -0.082 0.000 1.134 35 I CA -0.236 61.028 61.300 -0.059 0.000 1.398 35 I CB 0.660 38.604 38.000 -0.093 0.000 1.404 35 I HN 0.113 nan 8.210 nan 0.000 0.587 36 D N 5.005 125.346 120.400 -0.097 0.000 2.347 36 D HA 0.261 4.901 4.640 0.001 0.000 0.235 36 D C 0.359 176.578 176.300 -0.136 0.000 1.149 36 D CA -0.003 53.932 54.000 -0.107 0.000 0.850 36 D CB 0.741 41.482 40.800 -0.098 0.000 1.061 36 D HN 0.333 nan 8.370 nan 0.000 0.487 37 L N 2.962 124.100 121.223 -0.142 0.000 2.640 37 L HA 0.419 4.760 4.340 0.001 0.000 0.230 37 L C 1.343 178.095 176.870 -0.197 0.000 1.123 37 L CA 0.076 54.820 54.840 -0.160 0.000 0.900 37 L CB -0.428 41.541 42.059 -0.149 0.000 1.146 37 L HN 0.675 nan 8.230 nan 0.000 0.484 38 G N 0.566 109.254 108.800 -0.186 0.000 2.610 38 G HA2 -0.189 3.771 3.960 0.001 0.000 0.304 38 G HA3 -0.189 3.771 3.960 0.001 0.000 0.304 38 G C -2.351 172.408 174.900 -0.235 0.000 1.309 38 G CA -0.449 44.532 45.100 -0.198 0.000 0.906 38 G HN -0.043 nan 8.290 nan 0.000 0.521 39 P HA -0.036 nan 4.420 nan 0.000 0.220 39 P C 2.449 179.503 177.300 -0.410 0.000 1.148 39 P CA 2.528 65.471 63.100 -0.262 0.000 0.803 39 P CB -0.391 31.180 31.700 -0.215 0.000 0.782 40 C N -2.211 116.704 119.300 -0.643 0.000 2.375 40 C HA -0.231 4.230 4.460 0.001 0.000 0.274 40 C C 2.593 177.098 174.990 -0.809 0.000 1.190 40 C CA 1.713 59.947 59.018 -1.307 0.000 1.775 40 C CB -2.365 24.253 27.740 -1.869 0.000 2.067 40 C HN 0.222 nan 8.230 nan 0.000 0.463 41 T N -0.585 113.696 114.554 -0.455 0.000 2.977 41 T HA -0.123 4.227 4.350 0.001 0.000 0.271 41 T C 1.957 176.574 174.700 -0.139 0.000 1.105 41 T CA 1.863 63.835 62.100 -0.213 0.000 1.116 41 T CB -0.500 68.274 68.868 -0.156 0.000 0.878 41 T HN 0.768 nan 8.240 nan 0.000 0.509 42 S N 0.138 115.724 115.700 -0.190 0.000 2.502 42 S HA 0.140 4.610 4.470 0.001 0.000 0.228 42 S C 1.622 176.150 174.600 -0.119 0.000 1.061 42 S CA 0.450 58.572 58.200 -0.129 0.000 0.935 42 S CB 0.032 63.149 63.200 -0.139 0.000 0.809 42 S HN 0.745 nan 8.310 nan 0.000 0.510 43 K N -1.282 119.001 120.400 -0.195 0.000 2.438 43 K HA 0.190 4.510 4.320 0.001 0.000 0.205 43 K C -0.559 176.017 176.600 -0.040 0.000 1.033 43 K CA -0.441 55.708 56.287 -0.230 0.000 1.089 43 K CB -0.008 32.219 32.500 -0.454 0.000 0.857 43 K HN 0.199 nan 8.250 nan 0.000 0.522 44 W N 4.346 125.633 121.300 -0.022 0.000 1.694 44 W HA 0.161 4.821 4.660 0.001 0.000 0.425 44 W C -0.088 176.551 176.519 0.200 0.000 0.615 44 W CA -0.895 56.565 57.345 0.192 0.000 2.237 44 W CB -0.692 28.894 29.460 0.209 0.000 1.478 44 W HN 0.056 nan 8.180 nan 0.000 0.427 45 T N -2.876 111.903 114.554 0.375 0.000 2.899 45 T HA 0.077 4.427 4.350 0.001 0.000 0.295 45 T C 1.235 176.097 174.700 0.270 0.000 1.033 45 T CA -0.501 61.765 62.100 0.276 0.000 1.084 45 T CB 2.241 71.224 68.868 0.191 0.000 0.979 45 T HN 0.043 nan 8.240 nan 0.000 0.532 46 V N 0.978 121.019 119.914 0.211 0.000 2.370 46 V HA -0.219 3.902 4.120 0.001 0.000 0.252 46 V C 2.057 178.188 176.094 0.062 0.000 1.068 46 V CA 2.615 64.983 62.300 0.114 0.000 1.061 46 V CB -0.878 30.930 31.823 -0.025 0.000 0.656 46 V HN 1.004 nan 8.190 nan 0.000 0.455 47 D N -1.925 118.529 120.400 0.090 0.000 2.194 47 D HA -0.127 4.514 4.640 0.001 0.000 0.204 47 D C 1.806 178.175 176.300 0.116 0.000 0.964 47 D CA 1.517 55.561 54.000 0.073 0.000 0.846 47 D CB -0.139 40.704 40.800 0.072 0.000 0.962 47 D HN 0.729 nan 8.370 nan 0.000 0.490 48 Y N 0.215 120.554 120.300 0.065 0.000 2.206 48 Y HA -0.100 4.451 4.550 0.001 0.000 0.292 48 Y C 2.010 177.943 175.900 0.055 0.000 1.123 48 Y CA 0.810 58.959 58.100 0.081 0.000 1.142 48 Y CB -0.196 38.351 38.460 0.145 0.000 1.006 48 Y HN -0.103 nan 8.280 nan 0.000 0.518 49 L N 0.487 121.776 121.223 0.109 0.000 2.042 49 L HA -0.218 4.122 4.340 0.001 0.000 0.210 49 L C 2.782 179.646 176.870 -0.010 0.000 1.076 49 L CA 2.234 57.054 54.840 -0.034 0.000 0.749 49 L CB -1.289 40.791 42.059 0.035 0.000 0.893 49 L HN 0.503 nan 8.230 nan 0.000 0.432 50 S N -1.341 114.341 115.700 -0.030 0.000 2.359 50 S HA -0.293 4.177 4.470 0.001 0.000 0.224 50 S C 2.120 176.702 174.600 -0.031 0.000 1.035 50 S CA 1.683 59.859 58.200 -0.040 0.000 1.018 50 S CB -1.063 62.085 63.200 -0.088 0.000 0.876 50 S HN 0.568 nan 8.310 nan 0.000 0.448 51 Q N 1.733 121.470 119.800 -0.106 0.000 1.993 51 Q HA 0.000 4.340 4.340 0.001 0.000 0.202 51 Q C 2.664 178.549 176.000 -0.191 0.000 0.984 51 Q CA 2.203 57.922 55.803 -0.139 0.000 0.837 51 Q CB -1.748 26.895 28.738 -0.159 0.000 0.902 51 Q HN 0.681 nan 8.270 nan 0.000 0.423 52 V N 0.498 120.199 119.914 -0.354 0.000 2.229 52 V HA -0.076 4.045 4.120 0.001 0.000 0.243 52 V C 2.699 178.643 176.094 -0.250 0.000 1.042 52 V CA 1.739 63.830 62.300 -0.350 0.000 1.000 52 V CB -1.616 29.891 31.823 -0.527 0.000 0.637 52 V HN 0.679 nan 8.190 nan 0.000 0.446 53 G N -0.117 108.511 108.800 -0.287 0.000 2.574 53 G HA2 0.167 4.127 3.960 0.001 0.000 0.220 53 G HA3 0.167 4.127 3.960 0.001 0.000 0.220 53 G C 0.917 175.632 174.900 -0.309 0.000 1.173 53 G CA 1.890 46.693 45.100 -0.495 0.000 0.772 53 G HN 1.409 nan 8.290 nan 0.000 0.585 54 G N -2.694 106.067 108.800 -0.066 0.000 2.342 54 G HA2 0.452 4.412 3.960 0.001 0.000 0.220 54 G HA3 0.452 4.412 3.960 0.001 0.000 0.220 54 G C 0.247 175.199 174.900 0.087 0.000 1.243 54 G CA 0.764 45.852 45.100 -0.020 0.000 1.083 54 G HN 1.226 nan 8.290 nan 0.000 0.500 55 K N -0.788 119.639 120.400 0.044 0.000 2.564 55 K HA 0.863 5.184 4.320 0.001 0.000 0.205 55 K C 0.751 177.383 176.600 0.053 0.000 1.053 55 K CA 1.688 58.014 56.287 0.064 0.000 1.072 55 K CB -0.127 32.392 32.500 0.031 0.000 0.822 55 K HN 1.999 nan 8.250 nan 0.000 0.497 56 K N 0.962 121.382 120.400 0.033 0.000 2.436 56 K HA 0.533 4.853 4.320 0.001 0.000 0.275 56 K C 0.438 177.070 176.600 0.053 0.000 0.999 56 K CA 0.312 56.611 56.287 0.020 0.000 0.980 56 K CB -0.759 31.728 32.500 -0.021 0.000 0.919 56 K HN 0.971 nan 8.250 nan 0.000 0.484 57 E N 0.043 120.270 120.200 0.045 0.000 2.299 57 E HA 0.497 4.847 4.350 0.001 0.000 0.272 57 E C 0.050 176.683 176.600 0.055 0.000 1.043 57 E CA 0.137 56.571 56.400 0.056 0.000 0.895 57 E CB 0.300 30.031 29.700 0.051 0.000 1.011 57 E HN 1.741 nan 8.360 nan 0.000 0.432 58 V N 0.638 120.592 119.914 0.068 0.000 2.448 58 V HA 0.835 4.955 4.120 0.001 0.000 0.295 58 V C 0.668 176.782 176.094 0.033 0.000 1.025 58 V CA -0.679 61.659 62.300 0.063 0.000 0.859 58 V CB 1.055 32.944 31.823 0.109 0.000 0.988 58 V HN 1.029 nan 8.190 nan 0.000 0.431 59 K N 5.690 126.102 120.400 0.020 0.000 2.436 59 K HA 0.611 4.931 4.320 0.001 0.000 0.282 59 K C -0.346 176.210 176.600 -0.072 0.000 1.044 59 K CA 0.148 56.419 56.287 -0.028 0.000 1.028 59 K CB -0.191 32.291 32.500 -0.029 0.000 0.919 59 K HN 0.773 nan 8.250 nan 0.000 0.474 60 I N 1.801 122.297 120.570 -0.124 0.000 2.783 60 I HA 0.387 4.557 4.170 0.001 0.000 0.312 60 I C -0.084 175.894 176.117 -0.232 0.000 0.988 60 I CA -1.239 59.998 61.300 -0.104 0.000 1.182 60 I CB 1.595 39.503 38.000 -0.153 0.000 1.368 60 I HN 0.736 nan 8.210 nan 0.000 0.511 61 H N 1.690 120.740 119.070 -0.032 0.000 2.492 61 H HA 0.603 5.160 4.556 0.001 0.000 0.345 61 H C -0.478 174.880 175.328 0.051 0.000 1.136 61 H CA -0.476 55.571 56.048 -0.001 0.000 1.202 61 H CB 1.844 31.641 29.762 0.059 0.000 1.524 61 H HN 0.169 nan 8.280 nan 0.000 0.506 68 M N 1.077 120.768 119.600 0.153 0.000 2.364 68 M HA 0.816 5.296 4.480 0.001 0.000 0.334 68 M C -0.481 175.968 176.300 0.248 0.000 1.107 68 M CA 0.520 55.949 55.300 0.215 0.000 0.988 68 M CB 0.607 33.375 32.600 0.280 0.000 1.673 68 M HN 0.806 nan 8.290 nan 0.000 0.441 74 N N -0.262 118.447 118.700 0.016 0.000 2.204 74 N HA 0.384 5.124 4.740 0.001 0.000 0.219 74 N C 0.194 175.753 175.510 0.081 0.000 1.151 74 N CA 0.472 53.549 53.050 0.044 0.000 0.867 74 N CB 0.083 38.599 38.487 0.050 0.000 1.043 74 N HN 0.881 nan 8.380 nan 0.000 0.516 75 F N 0.008 120.021 119.950 0.104 0.000 2.561 75 F HA 0.822 5.349 4.527 0.001 0.000 0.321 75 F C -0.280 175.610 175.800 0.150 0.000 1.065 75 F CA -1.165 56.937 58.000 0.170 0.000 0.934 75 F CB 1.449 40.619 39.000 0.283 0.000 1.215 75 F HN 0.115 nan 8.300 nan 0.000 0.471 76 V N 0.167 120.188 119.914 0.179 0.000 2.823 76 V HA 0.695 4.816 4.120 0.001 0.000 0.312 76 V C -0.771 175.509 176.094 0.310 0.000 1.072 76 V CA -1.273 61.112 62.300 0.142 0.000 0.937 76 V CB 1.360 33.231 31.823 0.079 0.000 1.013 76 V HN 1.018 nan 8.190 nan 0.000 0.430 77 Y N 3.077 123.350 120.300 -0.044 0.000 2.301 77 Y HA 0.832 5.383 4.550 0.001 0.000 0.328 77 Y C 1.049 176.885 175.900 -0.107 0.000 1.242 77 Y CA -0.261 57.773 58.100 -0.110 0.000 1.323 77 Y CB 1.354 39.737 38.460 -0.128 0.000 1.266 77 Y HN 1.163 nan 8.280 nan 0.000 0.527 78 R N 0.057 120.537 120.500 -0.034 0.000 3.270 78 R HA 0.835 5.175 4.340 0.001 0.000 0.252 78 R C -0.696 175.542 176.300 -0.102 0.000 1.331 78 R CA -0.163 55.844 56.100 -0.155 0.000 1.028 78 R CB 0.998 30.827 30.300 -0.785 0.000 1.450 78 R HN 0.754 nan 8.270 nan 0.000 0.471 79 T N -4.592 109.908 114.554 -0.089 0.000 2.792 79 T HA 0.961 5.311 4.350 0.001 0.000 0.303 79 T C -0.496 174.248 174.700 0.073 0.000 1.310 79 T CA 0.115 62.217 62.100 0.002 0.000 1.007 79 T CB 0.520 69.432 68.868 0.072 0.000 1.335 79 T HN 2.490 nan 8.240 nan 0.000 0.504 80 L N -1.305 119.963 121.223 0.074 0.000 3.020 80 L HA 0.949 5.290 4.340 0.001 0.000 0.273 80 L C -3.295 173.620 176.870 0.075 0.000 1.018 80 L CA -1.975 52.934 54.840 0.114 0.000 0.950 80 L CB 0.162 42.290 42.059 0.115 0.000 1.510 80 L HN 0.771 nan 8.230 nan 0.000 0.404 81 P HA 0.386 nan 4.420 nan 0.000 0.276 81 P C 0.800 178.130 177.300 0.050 0.000 1.235 81 P CA 0.033 63.170 63.100 0.061 0.000 0.772 81 P CB 0.312 32.037 31.700 0.040 0.000 0.871 82 F N 4.743 124.660 119.950 -0.055 0.000 2.085 82 F HA -0.354 4.173 4.527 0.001 0.000 0.299 82 F C 1.874 177.619 175.800 -0.092 0.000 1.096 82 F CA 2.400 60.345 58.000 -0.091 0.000 1.227 82 F CB -0.271 38.647 39.000 -0.137 0.000 0.983 82 F HN 0.392 nan 8.300 nan 0.000 0.482 83 D N -0.054 120.250 120.400 -0.159 0.000 2.178 83 D HA -0.230 4.411 4.640 0.001 0.000 0.201 83 D C 1.995 178.142 176.300 -0.256 0.000 0.980 83 D CA 1.655 55.507 54.000 -0.247 0.000 0.842 83 D CB -0.807 39.959 40.800 -0.057 0.000 0.948 83 D HN 0.549 nan 8.370 nan 0.000 0.472 84 Q N 0.468 120.169 119.800 -0.165 0.000 2.269 84 Q HA 0.123 4.463 4.340 0.001 0.000 0.201 84 Q C 2.292 178.205 176.000 -0.144 0.000 0.946 84 Q CA 0.764 56.499 55.803 -0.114 0.000 0.877 84 Q CB -0.864 27.854 28.738 -0.034 0.000 0.963 84 Q HN 0.304 nan 8.270 nan 0.000 0.472 85 L N 0.881 121.984 121.223 -0.201 0.000 1.989 85 L HA -0.137 4.204 4.340 0.001 0.000 0.211 85 L C 2.572 179.305 176.870 -0.228 0.000 1.071 85 L CA 2.517 57.241 54.840 -0.193 0.000 0.749 85 L CB -0.869 41.060 42.059 -0.216 0.000 0.890 85 L HN 0.321 nan 8.230 nan 0.000 0.431 86 V N -0.601 119.073 119.914 -0.400 0.000 2.261 86 V HA -0.318 3.803 4.120 0.001 0.000 0.246 86 V C 2.998 178.934 176.094 -0.263 0.000 1.047 86 V CA 2.387 64.510 62.300 -0.295 0.000 1.015 86 V CB -2.177 29.398 31.823 -0.412 0.000 0.642 86 V HN 0.622 nan 8.190 nan 0.000 0.446 87 Q N 0.368 120.018 119.800 -0.251 0.000 2.181 87 Q HA -0.276 4.065 4.340 0.001 0.000 0.205 87 Q C 2.384 178.269 176.000 -0.191 0.000 0.980 87 Q CA 3.299 58.974 55.803 -0.213 0.000 0.862 87 Q CB -1.151 27.496 28.738 -0.151 0.000 0.905 87 Q HN 0.806 nan 8.270 nan 0.000 0.429 88 R N -0.046 120.369 120.500 -0.141 0.000 2.093 88 R HA 0.484 4.824 4.340 0.001 0.000 0.224 88 R C 2.735 178.980 176.300 -0.092 0.000 1.101 88 R CA 1.762 57.810 56.100 -0.086 0.000 0.979 88 R CB -1.261 29.021 30.300 -0.029 0.000 0.877 88 R HN 0.994 nan 8.270 nan 0.000 0.441 89 A N 0.994 123.752 122.820 -0.103 0.000 1.940 89 A HA 0.139 4.459 4.320 0.001 0.000 0.219 89 A C 2.753 180.223 177.584 -0.191 0.000 1.176 89 A CA 2.068 54.093 52.037 -0.021 0.000 0.631 89 A CB -0.735 18.376 19.000 0.186 0.000 0.814 89 A HN 0.886 nan 8.150 nan 0.000 0.446 90 A N -0.662 121.821 122.820 -0.561 0.000 1.874 90 A HA 0.344 4.665 4.320 0.001 0.000 0.214 90 A C 1.559 178.989 177.584 -0.256 0.000 1.189 90 A CA 1.538 53.177 52.037 -0.664 0.000 0.615 90 A CB -1.046 17.494 19.000 -0.768 0.000 0.830 90 A HN 0.786 nan 8.150 nan 0.000 0.443 94 H N 0.661 119.742 119.070 0.019 0.000 2.527 94 H HA 0.772 5.328 4.556 0.001 0.000 0.321 94 H C 1.422 176.761 175.328 0.018 0.000 1.087 94 H CA 0.659 56.715 56.048 0.014 0.000 1.337 94 H CB 1.223 31.000 29.762 0.025 0.000 1.440 94 H HN 1.367 nan 8.280 nan 0.000 0.490 95 K N 1.790 122.195 120.400 0.008 0.000 1.965 95 K HA 0.192 4.512 4.320 0.001 0.000 0.218 95 K C 1.486 178.093 176.600 0.011 0.000 1.048 95 K CA 1.841 58.132 56.287 0.006 0.000 0.960 95 K CB -1.185 31.313 32.500 -0.002 0.000 0.732 95 K HN 1.362 nan 8.250 nan 0.000 0.444 96 E N -1.219 118.986 120.200 0.008 0.000 2.373 96 E HA 0.505 4.855 4.350 0.001 0.000 0.267 96 E C -0.237 176.386 176.600 0.038 0.000 1.032 96 E CA -0.194 56.210 56.400 0.006 0.000 0.889 96 E CB -0.508 29.188 29.700 -0.006 0.000 0.984 96 E HN 1.563 nan 8.360 nan 0.000 0.425 97 F N 0.580 120.549 119.950 0.031 0.000 2.628 97 F HA 0.587 5.114 4.527 0.001 0.000 0.309 97 F C 0.358 176.208 175.800 0.084 0.000 1.108 97 F CA -1.295 56.765 58.000 0.100 0.000 0.971 97 F CB 0.935 39.987 39.000 0.086 0.000 1.279 97 F HN 0.601 nan 8.300 nan 0.000 0.441 98 F N 1.892 121.858 119.950 0.027 0.000 2.206 98 F HA 0.077 4.604 4.527 0.001 0.000 0.298 98 F C 1.793 177.613 175.800 0.033 0.000 1.090 98 F CA 2.918 60.938 58.000 0.032 0.000 1.323 98 F CB 0.358 39.385 39.000 0.044 0.000 1.028 98 F HN 0.357 nan 8.300 nan 0.000 0.492 99 V N -3.262 116.787 119.914 0.224 0.000 3.193 99 V HA 0.207 4.327 4.120 0.001 0.000 0.237 99 V C -0.018 176.134 176.094 0.097 0.000 1.447 99 V CA 0.610 62.996 62.300 0.143 0.000 1.227 99 V CB 0.886 32.796 31.823 0.145 0.000 1.040 99 V HN 0.091 nan 8.190 nan 0.000 0.458 100 S N -1.152 114.606 115.700 0.097 0.000 2.579 100 S HA 0.555 5.025 4.470 0.001 0.000 0.272 100 S C 0.766 175.404 174.600 0.064 0.000 1.141 100 S CA 0.577 58.819 58.200 0.070 0.000 0.843 100 S CB 2.033 65.274 63.200 0.068 0.000 1.122 100 S HN 0.350 nan 8.310 nan 0.000 0.468 101 E N 1.089 121.317 120.200 0.048 0.000 2.072 101 E HA 0.012 4.363 4.350 0.001 0.000 0.191 101 E C 1.123 177.749 176.600 0.043 0.000 0.985 101 E CA 1.805 58.229 56.400 0.040 0.000 0.801 101 E CB -1.485 28.233 29.700 0.030 0.000 0.750 101 E HN 1.004 nan 8.360 nan 0.000 0.452 102 D N 0.924 121.351 120.400 0.045 0.000 3.060 102 D HA 0.335 4.975 4.640 0.001 0.000 0.245 102 D C 0.168 176.503 176.300 0.058 0.000 1.274 102 D CA -0.117 53.911 54.000 0.047 0.000 0.864 102 D CB -0.568 40.258 40.800 0.043 0.000 1.073 102 D HN 0.547 nan 8.370 nan 0.000 0.473 103 E N 0.174 120.414 120.200 0.066 0.000 2.415 103 E HA 0.461 4.811 4.350 0.001 0.000 0.262 103 E C 0.495 177.141 176.600 0.077 0.000 1.038 103 E CA 0.092 56.540 56.400 0.080 0.000 0.921 103 E CB 0.868 30.625 29.700 0.095 0.000 0.950 103 E HN 0.542 nan 8.360 nan 0.000 0.438 104 K N 1.116 121.569 120.400 0.088 0.000 2.259 104 K HA 0.609 4.930 4.320 0.001 0.000 0.252 104 K C -0.640 176.027 176.600 0.111 0.000 0.936 104 K CA -0.028 56.318 56.287 0.097 0.000 0.810 104 K CB 0.850 33.411 32.500 0.102 0.000 1.143 104 K HN 0.514 nan 8.250 nan 0.000 0.427 105 Y N -0.090 120.281 120.300 0.118 0.000 2.567 105 Y HA 0.864 5.414 4.550 0.001 0.000 0.333 105 Y C -0.693 175.333 175.900 0.209 0.000 1.106 105 Y CA -1.515 56.659 58.100 0.124 0.000 1.157 105 Y CB 1.579 40.077 38.460 0.063 0.000 1.277 105 Y HN 1.123 nan 8.280 nan 0.000 0.490 106 Y N 2.490 122.824 120.300 0.056 0.000 2.333 106 Y HA 0.541 5.091 4.550 0.001 0.000 0.319 106 Y C -1.828 174.132 175.900 0.100 0.000 1.200 106 Y CA -1.216 56.910 58.100 0.044 0.000 1.084 106 Y CB 1.344 39.784 38.460 -0.033 0.000 1.268 106 Y HN 0.975 nan 8.280 nan 0.000 0.422 107 L N 6.639 127.619 121.223 -0.405 0.000 2.325 107 L HA 0.737 5.078 4.340 0.001 0.000 0.278 107 L C -1.299 175.366 176.870 -0.341 0.000 1.023 107 L CA -0.617 54.111 54.840 -0.187 0.000 0.811 107 L CB 1.510 43.522 42.059 -0.079 0.000 1.249 107 L HN 0.727 nan 8.230 nan 0.000 0.431 108 R N 3.439 123.960 120.500 0.035 0.000 2.575 108 R HA 0.336 4.677 4.340 0.001 0.000 0.292 108 R C -1.098 175.277 176.300 0.125 0.000 1.246 108 R CA -0.255 55.901 56.100 0.094 0.000 0.973 108 R CB 1.257 31.727 30.300 0.284 0.000 1.187 108 R HN 0.886 nan 8.270 nan 0.000 0.478 109 S N 3.452 119.220 115.700 0.113 0.000 2.561 109 S HA 0.127 4.597 4.470 0.001 0.000 0.294 109 S C 0.134 174.782 174.600 0.079 0.000 1.294 109 S CA 0.348 58.616 58.200 0.114 0.000 1.055 109 S CB 0.308 63.605 63.200 0.162 0.000 0.819 109 S HN 0.428 nan 8.310 nan 0.000 0.503 110 L N 1.108 122.376 121.223 0.074 0.000 2.424 110 L HA 0.585 4.925 4.340 0.001 0.000 0.258 110 L C 0.815 177.715 176.870 0.049 0.000 0.995 110 L CA -0.905 53.971 54.840 0.061 0.000 0.821 110 L CB 1.730 43.845 42.059 0.093 0.000 1.383 110 L HN 0.760 nan 8.230 nan 0.000 0.410 111 G N -0.313 108.508 108.800 0.036 0.000 2.716 111 G HA2 0.349 4.310 3.960 0.001 0.000 0.251 111 G HA3 0.349 4.310 3.960 0.001 0.000 0.251 111 G C 0.833 175.753 174.900 0.034 0.000 1.224 111 G CA 0.479 45.597 45.100 0.030 0.000 0.891 111 G HN 0.845 nan 8.290 nan 0.000 0.561 112 E N -0.836 119.380 120.200 0.027 0.000 2.049 112 E HA 0.043 4.394 4.350 0.001 0.000 0.198 112 E C 1.478 178.097 176.600 0.032 0.000 1.007 112 E CA 1.914 58.330 56.400 0.026 0.000 0.809 112 E CB -1.312 28.400 29.700 0.020 0.000 0.749 112 E HN 1.067 nan 8.360 nan 0.000 0.450 113 D N 0.863 121.282 120.400 0.031 0.000 2.454 113 D HA 0.474 5.114 4.640 0.001 0.000 0.225 113 D C -1.968 174.358 176.300 0.043 0.000 1.081 113 D CA -0.925 53.097 54.000 0.036 0.000 0.864 113 D CB 0.897 41.716 40.800 0.031 0.000 1.040 113 D HN 0.114 nan 8.370 nan 0.000 0.517 114 P HA -0.053 nan 4.420 nan 0.000 0.220 114 P C 1.856 179.204 177.300 0.079 0.000 1.148 114 P CA 1.561 64.706 63.100 0.076 0.000 0.803 114 P CB 0.316 32.073 31.700 0.095 0.000 0.782 115 R N -0.554 119.984 120.500 0.063 0.000 2.317 115 R HA 0.335 4.676 4.340 0.001 0.000 0.208 115 R C 1.982 178.313 176.300 0.051 0.000 0.914 115 R CA 1.492 57.628 56.100 0.060 0.000 1.060 115 R CB -1.555 28.774 30.300 0.048 0.000 1.015 115 R HN 0.368 nan 8.270 nan 0.000 0.498 116 K N 0.742 121.168 120.400 0.044 0.000 2.325 116 K HA 0.218 4.539 4.320 0.001 0.000 0.203 116 K C 0.164 176.781 176.600 0.028 0.000 1.128 116 K CA 0.891 57.200 56.287 0.036 0.000 0.931 116 K CB 0.131 32.650 32.500 0.031 0.000 1.125 116 K HN 0.698 nan 8.250 nan 0.000 0.487 117 D N -0.767 119.646 120.400 0.021 0.000 2.575 117 D HA 0.449 5.090 4.640 0.001 0.000 0.236 117 D C 0.018 176.303 176.300 -0.025 0.000 1.075 117 D CA -0.573 53.426 54.000 -0.001 0.000 0.860 117 D CB 2.039 42.842 40.800 0.007 0.000 1.475 117 D HN 0.261 nan 8.370 nan 0.000 0.474 118 V N -0.808 119.051 119.914 -0.092 0.000 3.003 118 V HA 0.726 4.847 4.120 0.001 0.000 0.305 118 V C 0.625 176.676 176.094 -0.072 0.000 1.078 118 V CA -0.916 61.286 62.300 -0.163 0.000 1.083 118 V CB 0.643 32.206 31.823 -0.433 0.000 1.039 118 V HN 0.869 nan 8.190 nan 0.000 0.481 119 A N 2.066 124.851 122.820 -0.059 0.000 2.425 119 A HA 0.525 4.845 4.320 0.001 0.000 0.242 119 A C 0.137 177.760 177.584 0.065 0.000 1.077 119 A CA 0.235 52.280 52.037 0.013 0.000 0.781 119 A CB 0.129 19.142 19.000 0.023 0.000 1.020 119 A HN 1.146 nan 8.150 nan 0.000 0.494 120 D N 0.352 120.818 120.400 0.109 0.000 2.300 120 D HA 0.261 4.902 4.640 0.001 0.000 0.218 120 D C 0.593 176.980 176.300 0.145 0.000 1.326 120 D CA 0.202 54.307 54.000 0.174 0.000 0.942 120 D CB 0.466 41.358 40.800 0.153 0.000 1.495 120 D HN 0.585 nan 8.370 nan 0.000 0.545 121 I N 4.208 124.888 120.570 0.182 0.000 2.399 121 I HA -0.237 3.933 4.170 0.001 0.000 0.254 121 I C 2.235 178.426 176.117 0.122 0.000 1.146 121 I CA 1.643 63.051 61.300 0.181 0.000 1.412 121 I CB -0.818 37.275 38.000 0.156 0.000 1.076 121 I HN 0.452 nan 8.210 nan 0.000 0.432 122 R N 1.156 121.705 120.500 0.083 0.000 2.075 122 R HA -0.147 4.193 4.340 0.001 0.000 0.230 122 R C 2.695 179.001 176.300 0.010 0.000 1.140 122 R CA 2.165 58.272 56.100 0.012 0.000 0.928 122 R CB -0.870 29.408 30.300 -0.036 0.000 0.834 122 R HN 0.627 nan 8.270 nan 0.000 0.429 123 K N 1.585 121.994 120.400 0.016 0.000 2.063 123 K HA -0.217 4.103 4.320 0.001 0.000 0.208 123 K C 2.004 178.606 176.600 0.004 0.000 1.048 123 K CA 2.043 58.334 56.287 0.008 0.000 0.928 123 K CB -0.638 31.871 32.500 0.015 0.000 0.713 123 K HN 0.515 nan 8.250 nan 0.000 0.442 124 Q N -2.891 116.919 119.800 0.018 0.000 2.394 124 Q HA 0.291 4.631 4.340 0.001 0.000 0.218 124 Q C 0.802 176.773 176.000 -0.048 0.000 0.907 124 Q CA 0.755 56.554 55.803 -0.005 0.000 0.919 124 Q CB 0.840 29.588 28.738 0.017 0.000 1.051 124 Q HN 0.636 nan 8.270 nan 0.000 0.538 125 F N 1.052 120.993 119.950 -0.015 0.000 2.531 125 F HA 0.412 4.940 4.527 0.001 0.000 0.333 125 F C -2.264 173.531 175.800 -0.008 0.000 1.292 125 F CA -2.145 55.814 58.000 -0.069 0.000 1.184 125 F CB 0.532 39.482 39.000 -0.083 0.000 1.426 125 F HN -0.092 nan 8.300 nan 0.000 0.559 126 P HA -0.162 nan 4.420 nan 0.000 0.215 126 P C 2.640 179.943 177.300 0.005 0.000 1.157 126 P CA 2.811 65.905 63.100 -0.010 0.000 0.868 126 P CB 0.190 31.877 31.700 -0.023 0.000 0.788 127 L N -0.793 120.423 121.223 -0.011 0.000 2.046 127 L HA -0.125 4.215 4.340 0.001 0.000 0.208 127 L C 2.594 179.518 176.870 0.090 0.000 1.077 127 L CA 2.041 56.890 54.840 0.015 0.000 0.747 127 L CB -2.332 39.709 42.059 -0.030 0.000 0.896 127 L HN -0.026 nan 8.230 nan 0.000 0.432 128 L N -1.081 120.183 121.223 0.070 0.000 2.217 128 L HA -0.113 4.227 4.340 0.001 0.000 0.211 128 L C 2.928 180.058 176.870 0.433 0.000 1.107 128 L CA 0.875 55.854 54.840 0.233 0.000 0.783 128 L CB -0.466 41.534 42.059 -0.098 0.000 0.919 128 L HN 0.460 nan 8.230 nan 0.000 0.442 129 K N 0.975 121.505 120.400 0.217 0.000 2.057 129 K HA -0.119 4.201 4.320 0.001 0.000 0.207 129 K C 1.907 178.535 176.600 0.047 0.000 1.049 129 K CA 1.524 57.885 56.287 0.123 0.000 0.931 129 K CB -0.643 31.864 32.500 0.012 0.000 0.714 129 K HN 0.318 nan 8.250 nan 0.000 0.440 130 G N 0.791 109.624 108.800 0.055 0.000 2.564 130 G HA2 -0.197 3.763 3.960 0.001 0.000 0.216 130 G HA3 -0.197 3.763 3.960 0.001 0.000 0.216 130 G C 0.734 175.643 174.900 0.015 0.000 1.124 130 G CA 0.787 45.891 45.100 0.008 0.000 0.764 130 G HN 0.334 nan 8.290 nan 0.000 0.550 131 D N -0.811 119.654 120.400 0.109 0.000 2.354 131 D HA 0.183 4.824 4.640 0.001 0.000 0.209 131 D C 0.606 176.769 176.300 -0.229 0.000 1.015 131 D CA -0.024 53.977 54.000 0.001 0.000 0.867 131 D CB 0.927 41.844 40.800 0.195 0.000 0.933 131 D HN 0.391 nan 8.370 nan 0.000 0.520 132 I N 0.374 120.833 120.570 -0.185 0.000 2.545 132 I HA 0.251 4.421 4.170 0.001 0.000 0.292 132 I C -1.206 174.718 176.117 -0.322 0.000 1.040 132 I CA -0.871 60.265 61.300 -0.274 0.000 1.068 132 I CB 1.568 39.452 38.000 -0.194 0.000 1.251 132 I HN -0.376 nan 8.210 nan 0.000 0.424 133 K N 7.688 127.934 120.400 -0.257 0.000 2.334 133 K HA 0.376 4.696 4.320 0.001 0.000 0.265 133 K C -1.253 175.265 176.600 -0.137 0.000 1.039 133 K CA -0.591 55.545 56.287 -0.253 0.000 0.920 133 K CB 0.760 33.141 32.500 -0.199 0.000 1.160 133 K HN 0.254 nan 8.250 nan 0.000 0.451 134 F N 3.171 123.013 119.950 -0.180 0.000 2.572 134 F HA 0.102 4.629 4.527 0.001 0.000 0.370 134 F C -1.551 174.030 175.800 -0.365 0.000 1.103 134 F CA -2.587 55.285 58.000 -0.213 0.000 1.286 134 F CB -0.529 38.402 39.000 -0.114 0.000 1.105 134 F HN 0.353 nan 8.300 nan 0.000 0.583 135 P HA -0.001 nan 4.420 nan 0.000 0.264 135 P C -0.508 176.291 177.300 -0.835 0.000 1.193 135 P CA 0.123 62.765 63.100 -0.763 0.000 0.763 135 P CB 0.255 31.196 31.700 -1.265 0.000 0.810 136 E N 2.355 122.146 120.200 -0.682 0.000 2.148 136 E HA 0.065 4.415 4.350 0.001 0.000 0.308 136 E C -0.049 176.282 176.600 -0.449 0.000 1.278 136 E CA -0.010 56.042 56.400 -0.580 0.000 1.368 136 E CB -0.366 29.137 29.700 -0.328 0.000 1.229 136 E HN 0.419 nan 8.360 nan 0.000 0.494 137 F N 0.267 119.689 119.950 -0.880 0.000 2.749 137 F HA 0.185 4.713 4.527 0.001 0.000 0.300 137 F C 0.417 175.839 175.800 -0.631 0.000 1.103 137 F CA -0.586 56.993 58.000 -0.702 0.000 1.342 137 F CB -0.101 38.358 39.000 -0.903 0.000 1.098 137 F HN 0.114 nan 8.300 nan 0.000 0.586 138 F N -1.857 117.831 119.950 -0.437 0.000 2.650 138 F HA 0.623 5.151 4.527 0.000 0.000 0.320 138 F C -0.399 175.247 175.800 -0.256 0.000 1.091 138 F CA -1.954 55.722 58.000 -0.540 0.000 0.962 138 F CB 0.858 39.121 39.000 -1.228 0.000 1.363 138 F HN -0.468 nan 8.300 nan 0.000 0.482 139 K N 0.104 120.587 120.400 0.139 0.000 2.249 139 K HA 0.397 4.717 4.320 0.001 0.000 0.280 139 K C 1.012 177.774 176.600 0.270 0.000 1.033 139 K CA 0.357 56.721 56.287 0.129 0.000 0.946 139 K CB 1.351 33.913 32.500 0.104 0.000 1.005 139 K HN 0.899 nan 8.250 nan 0.000 0.469 140 E N 3.353 123.659 120.200 0.177 0.000 2.273 140 E HA -0.242 4.109 4.350 0.001 0.000 0.198 140 E C 1.450 178.192 176.600 0.236 0.000 1.002 140 E CA 2.003 58.529 56.400 0.210 0.000 0.828 140 E CB -0.817 28.933 29.700 0.082 0.000 0.747 140 E HN 0.819 nan 8.360 nan 0.000 0.491 141 E N -0.107 120.212 120.200 0.198 0.000 2.216 141 E HA -0.165 4.185 4.350 0.001 0.000 0.192 141 E C 2.046 178.785 176.600 0.230 0.000 0.988 141 E CA 0.976 57.487 56.400 0.186 0.000 0.834 141 E CB -0.202 29.581 29.700 0.138 0.000 0.772 141 E HN 0.710 nan 8.360 nan 0.000 0.479 142 Q N 0.570 120.528 119.800 0.263 0.000 2.435 142 Q HA 0.041 4.381 4.340 0.001 0.000 0.207 142 Q C 0.423 176.561 176.000 0.231 0.000 0.956 142 Q CA -0.080 55.880 55.803 0.263 0.000 0.917 142 Q CB -0.321 28.614 28.738 0.328 0.000 0.997 142 Q HN 0.221 nan 8.270 nan 0.000 0.497 143 F N 0.332 120.345 119.950 0.105 0.000 2.646 143 F HA -0.172 4.356 4.527 0.001 0.000 0.363 143 F C 0.642 176.530 175.800 0.148 0.000 1.143 143 F CA 0.418 58.443 58.000 0.041 0.000 1.356 143 F CB 0.447 39.529 39.000 0.137 0.000 1.055 143 F HN -0.038 nan 8.300 nan 0.000 0.606 144 F N 2.808 122.100 119.950 -1.097 0.000 2.531 144 F HA 0.350 4.877 4.527 0.001 0.000 0.273 144 F C 0.176 175.374 175.800 -1.005 0.000 0.960 144 F CA 0.899 58.444 58.000 -0.758 0.000 1.207 144 F CB 0.091 38.835 39.000 -0.427 0.000 1.012 144 F HN 0.484 nan 8.300 nan 0.000 0.738 145 S N -0.398 114.529 115.700 -1.288 0.000 2.565 145 S HA 0.548 5.018 4.470 0.001 0.000 0.274 145 S C -1.512 172.965 174.600 -0.205 0.000 1.144 145 S CA -0.119 57.719 58.200 -0.603 0.000 0.849 145 S CB 0.888 63.879 63.200 -0.348 0.000 1.103 145 S HN 0.522 nan 8.310 nan 0.000 0.455 146 S N 1.866 117.641 115.700 0.124 0.000 2.532 146 S HA 0.844 5.314 4.470 0.001 0.000 0.299 146 S C -1.305 173.293 174.600 -0.003 0.000 1.105 146 S CA -0.586 57.633 58.200 0.032 0.000 1.018 146 S CB 1.473 64.783 63.200 0.184 0.000 1.021 146 S HN 0.815 nan 8.310 nan 0.000 0.483 147 V N 3.749 123.599 119.914 -0.107 0.000 2.569 147 V HA 0.427 4.548 4.120 0.001 0.000 0.301 147 V C -0.953 175.083 176.094 -0.096 0.000 1.044 147 V CA -0.680 61.592 62.300 -0.047 0.000 0.874 147 V CB 1.305 33.129 31.823 0.001 0.000 1.002 147 V HN 0.958 nan 8.190 nan 0.000 0.424 148 F N 5.079 125.037 119.950 0.014 0.000 2.543 148 F HA 0.378 4.905 4.527 0.001 0.000 0.375 148 F C 1.125 176.894 175.800 -0.051 0.000 1.075 148 F CA 0.177 58.177 58.000 0.001 0.000 1.225 148 F CB 0.582 39.583 39.000 0.003 0.000 1.099 148 F HN 0.270 nan 8.300 nan 0.000 0.561 149 R N 6.376 126.958 120.500 0.136 0.000 2.352 149 R HA 0.419 4.759 4.340 0.001 0.000 0.304 149 R C -1.160 175.087 176.300 -0.089 0.000 1.104 149 R CA -0.411 55.655 56.100 -0.058 0.000 0.991 149 R CB 1.180 31.453 30.300 -0.045 0.000 1.140 149 R HN 0.637 nan 8.270 nan 0.000 0.540 150 I N 2.114 122.573 120.570 -0.185 0.000 2.382 150 I HA 0.219 4.389 4.170 0.001 0.000 0.286 150 I C 0.377 176.351 176.117 -0.239 0.000 1.002 150 I CA -0.364 60.843 61.300 -0.156 0.000 1.135 150 I CB 1.813 39.780 38.000 -0.056 0.000 1.288 150 I HN 0.490 nan 8.210 nan 0.000 0.448 151 S N 3.671 119.287 115.700 -0.140 0.000 2.671 151 S HA 0.661 5.131 4.470 0.001 0.000 0.299 151 S C -0.393 174.290 174.600 0.139 0.000 1.116 151 S CA -0.716 57.495 58.200 0.019 0.000 0.912 151 S CB 1.961 65.262 63.200 0.167 0.000 1.130 151 S HN 0.405 nan 8.310 nan 0.000 0.501 152 S N 2.137 117.958 115.700 0.200 0.000 2.693 152 S HA 0.586 5.057 4.470 0.001 0.000 0.276 152 S C -2.676 172.038 174.600 0.190 0.000 1.192 152 S CA -1.259 57.089 58.200 0.247 0.000 0.994 152 S CB 0.477 63.782 63.200 0.176 0.000 1.012 152 S HN 0.717 nan 8.310 nan 0.000 0.550 153 P HA 0.134 nan 4.420 nan 0.000 0.260 153 P C 0.791 178.154 177.300 0.105 0.000 1.185 153 P CA 0.967 64.152 63.100 0.141 0.000 0.763 153 P CB -0.065 31.716 31.700 0.134 0.000 0.776 154 G N 2.861 111.715 108.800 0.090 0.000 2.258 154 G HA2 -0.248 3.713 3.960 0.001 0.000 0.233 154 G HA3 -0.248 3.713 3.960 0.001 0.000 0.233 154 G C 0.126 175.069 174.900 0.072 0.000 1.006 154 G CA -0.348 44.797 45.100 0.075 0.000 0.620 154 G HN 0.526 nan 8.290 nan 0.000 0.511 155 L N 1.328 122.601 121.223 0.084 0.000 2.559 155 L HA 0.182 4.522 4.340 0.001 0.000 0.282 155 L C 0.678 177.569 176.870 0.035 0.000 1.232 155 L CA 0.647 55.529 54.840 0.070 0.000 0.885 155 L CB 0.592 42.715 42.059 0.106 0.000 1.131 155 L HN 0.350 nan 8.230 nan 0.000 0.498 156 Q N 4.546 124.353 119.800 0.012 0.000 2.333 156 Q HA 0.384 4.724 4.340 0.001 0.000 0.268 156 Q C -1.211 174.740 176.000 -0.081 0.000 1.007 156 Q CA -0.741 55.060 55.803 -0.003 0.000 0.810 156 Q CB 1.997 30.760 28.738 0.042 0.000 1.264 156 Q HN 0.476 nan 8.270 nan 0.000 0.452 157 L N 4.649 125.768 121.223 -0.172 0.000 2.272 157 L HA 0.308 4.649 4.340 0.001 0.000 0.289 157 L C -0.191 176.513 176.870 -0.277 0.000 1.032 157 L CA -0.539 54.021 54.840 -0.467 0.000 0.810 157 L CB 0.152 41.875 42.059 -0.559 0.000 1.205 157 L HN 0.651 nan 8.230 nan 0.000 0.422 158 W N 3.149 124.464 121.300 0.024 0.000 2.555 158 W HA -0.026 4.634 4.660 0.000 0.000 0.342 158 W C 0.246 176.843 176.519 0.130 0.000 1.194 158 W CA -0.412 56.964 57.345 0.052 0.000 1.390 158 W CB -0.849 28.627 29.460 0.027 0.000 1.203 158 W HN 0.475 nan 8.180 nan 0.000 0.596 159 T N 4.141 118.877 114.554 0.303 0.000 2.776 159 T HA 0.052 4.402 4.350 0.001 0.000 0.292 159 T C 0.243 175.103 174.700 0.267 0.000 0.921 159 T CA -0.298 61.911 62.100 0.181 0.000 1.038 159 T CB -0.929 68.032 68.868 0.156 0.000 0.910 159 T HN 0.511 nan 8.240 nan 0.000 0.536 160 H N 1.652 120.756 119.070 0.057 0.000 2.810 160 H HA 0.638 5.194 4.556 0.001 0.000 0.316 160 H C -0.826 174.511 175.328 0.014 0.000 1.426 160 H CA -1.096 55.014 56.048 0.104 0.000 1.413 160 H CB 0.976 30.792 29.762 0.090 0.000 1.874 160 H HN 0.554 nan 8.280 nan 0.000 0.737 161 Y N -0.847 119.476 120.300 0.039 0.000 2.581 161 Y HA 0.596 5.146 4.550 0.001 0.000 0.345 161 Y C -1.846 174.119 175.900 0.109 0.000 1.036 161 Y CA -1.126 56.918 58.100 -0.094 0.000 1.042 161 Y CB 1.576 39.734 38.460 -0.503 0.000 1.289 161 Y HN 0.581 nan 8.280 nan 0.000 0.471 162 D N 1.048 121.610 120.400 0.269 0.000 2.490 162 D HA 0.397 5.037 4.640 0.001 0.000 0.232 162 D C -0.319 176.057 176.300 0.127 0.000 1.053 162 D CA -0.848 53.221 54.000 0.115 0.000 0.914 162 D CB 2.732 43.650 40.800 0.196 0.000 1.431 162 D HN 0.528 nan 8.370 nan 0.000 0.483 163 V N 0.714 120.621 119.914 -0.011 0.000 3.590 163 V HA 0.146 4.267 4.120 0.001 0.000 0.265 163 V C -0.262 175.830 176.094 -0.003 0.000 1.239 163 V CA 0.624 62.954 62.300 0.050 0.000 1.117 163 V CB -0.138 31.722 31.823 0.062 0.000 0.818 163 V HN 0.440 nan 8.190 nan 0.000 0.451 164 M N 0.734 120.243 119.600 -0.152 0.000 2.342 164 M HA 0.436 4.917 4.480 0.001 0.000 0.332 164 M C -0.233 175.962 176.300 -0.175 0.000 1.166 164 M CA -0.346 54.826 55.300 -0.212 0.000 1.086 164 M CB 0.384 32.796 32.600 -0.314 0.000 1.541 164 M HN 0.052 nan 8.290 nan 0.000 0.462 165 D N 2.012 122.148 120.400 -0.441 0.000 2.423 165 D HA 0.145 4.785 4.640 0.001 0.000 0.238 165 D C -0.364 175.529 176.300 -0.677 0.000 1.142 165 D CA 0.594 54.146 54.000 -0.746 0.000 0.884 165 D CB 0.636 40.626 40.800 -1.350 0.000 1.199 165 D HN 0.400 nan 8.370 nan 0.000 0.438 166 N N 1.438 119.864 118.700 -0.456 0.000 2.260 166 N HA 0.296 5.036 4.740 0.001 0.000 0.293 166 N C -1.904 173.664 175.510 0.096 0.000 1.058 166 N CA -0.598 52.314 53.050 -0.230 0.000 0.824 166 N CB 1.064 39.382 38.487 -0.281 0.000 1.551 166 N HN 0.044 nan 8.380 nan 0.000 0.475 167 L N 2.975 124.301 121.223 0.173 0.000 2.318 167 L HA 0.468 4.808 4.340 0.001 0.000 0.277 167 L C -0.547 176.292 176.870 -0.052 0.000 1.008 167 L CA -0.424 54.534 54.840 0.197 0.000 0.846 167 L CB 0.887 43.117 42.059 0.284 0.000 1.220 167 L HN 0.550 nan 8.230 nan 0.000 0.423 168 L N 5.596 126.782 121.223 -0.062 0.000 2.268 168 L HA 0.434 4.774 4.340 0.001 0.000 0.289 168 L C -0.336 176.502 176.870 -0.053 0.000 1.064 168 L CA -0.287 54.492 54.840 -0.102 0.000 0.824 168 L CB 0.528 42.522 42.059 -0.109 0.000 1.202 168 L HN 0.494 nan 8.230 nan 0.000 0.433 169 I N 4.564 125.093 120.570 -0.068 0.000 2.312 169 I HA 0.105 4.276 4.170 0.001 0.000 0.291 169 I C 0.029 176.136 176.117 -0.017 0.000 1.031 169 I CA -0.373 60.903 61.300 -0.040 0.000 1.293 169 I CB 1.378 39.352 38.000 -0.043 0.000 1.403 169 I HN 0.546 nan 8.210 nan 0.000 0.484 170 Q N 5.741 125.537 119.800 -0.007 0.000 2.349 170 Q HA 0.227 4.567 4.340 0.001 0.000 0.254 170 Q C 0.028 176.037 176.000 0.016 0.000 0.980 170 Q CA -0.072 55.734 55.803 0.006 0.000 0.924 170 Q CB 1.516 30.256 28.738 0.002 0.000 1.209 170 Q HN 0.610 nan 8.270 nan 0.000 0.445 171 V N 2.505 122.451 119.914 0.054 0.000 2.374 171 V HA 0.113 4.234 4.120 0.001 0.000 0.241 171 V C 0.490 176.623 176.094 0.065 0.000 1.034 171 V CA 1.287 63.629 62.300 0.070 0.000 1.037 171 V CB 0.259 32.205 31.823 0.206 0.000 0.682 171 V HN 0.697 nan 8.190 nan 0.000 0.463 172 T N -0.635 113.964 114.554 0.076 0.000 2.893 172 T HA 0.633 4.984 4.350 0.001 0.000 0.291 172 T C -0.044 174.647 174.700 -0.015 0.000 1.028 172 T CA 0.193 62.324 62.100 0.051 0.000 0.995 172 T CB 1.478 70.405 68.868 0.099 0.000 1.051 172 T HN 0.886 nan 8.240 nan 0.000 0.470 173 G N 0.938 109.742 108.800 0.007 0.000 2.846 173 G HA2 0.306 4.267 3.960 0.001 0.000 0.660 173 G HA3 0.306 4.267 3.960 0.001 0.000 0.660 173 G C -0.312 174.588 174.900 0.000 0.000 1.464 173 G CA -0.243 44.857 45.100 -0.001 0.000 0.891 173 G HN 0.967 nan 8.290 nan 0.000 0.552 174 K N 0.240 120.649 120.400 0.015 0.000 2.179 174 K HA 0.948 5.268 4.320 0.001 0.000 0.238 174 K C 0.506 177.115 176.600 0.015 0.000 1.033 174 K CA 0.515 56.813 56.287 0.019 0.000 0.926 174 K CB 1.085 33.603 32.500 0.030 0.000 1.151 174 K HN 1.518 nan 8.250 nan 0.000 0.492 175 K N 0.649 121.063 120.400 0.023 0.000 2.560 175 K HA 0.191 4.511 4.320 0.001 0.000 0.276 175 K C -1.358 175.263 176.600 0.035 0.000 1.025 175 K CA -0.433 55.870 56.287 0.027 0.000 0.974 175 K CB 1.295 33.805 32.500 0.017 0.000 1.347 175 K HN 0.743 nan 8.250 nan 0.000 0.447 176 R N 2.720 123.245 120.500 0.043 0.000 2.410 176 R HA 0.577 4.917 4.340 0.001 0.000 0.288 176 R C -1.065 175.264 176.300 0.047 0.000 1.051 176 R CA -0.460 55.669 56.100 0.048 0.000 1.021 176 R CB 1.434 31.766 30.300 0.054 0.000 1.032 176 R HN 0.356 nan 8.270 nan 0.000 0.481 177 V N 4.082 124.023 119.914 0.045 0.000 2.777 177 V HA 0.610 4.730 4.120 0.001 0.000 0.306 177 V C -1.629 174.483 176.094 0.029 0.000 1.112 177 V CA -0.697 61.631 62.300 0.047 0.000 0.917 177 V CB 1.846 33.700 31.823 0.052 0.000 1.018 177 V HN 0.632 nan 8.190 nan 0.000 0.426 178 V N 6.998 126.919 119.914 0.012 0.000 2.715 178 V HA 0.873 4.993 4.120 0.001 0.000 0.310 178 V C -1.174 174.864 176.094 -0.092 0.000 1.054 178 V CA -0.463 61.789 62.300 -0.081 0.000 0.928 178 V CB 1.790 33.515 31.823 -0.162 0.000 1.007 178 V HN 1.010 nan 8.190 nan 0.000 0.437 179 L N 5.549 126.663 121.223 -0.181 0.000 2.333 179 L HA 0.758 5.098 4.340 0.001 0.000 0.263 179 L C -1.075 175.615 176.870 -0.301 0.000 1.014 179 L CA -0.133 54.685 54.840 -0.037 0.000 0.820 179 L CB 2.217 44.340 42.059 0.108 0.000 1.352 179 L HN 0.656 nan 8.230 nan 0.000 0.421 180 F N -0.835 119.262 119.950 0.245 0.000 2.588 180 F HA 0.508 5.036 4.527 0.000 0.000 0.310 180 F C 0.353 176.087 175.800 -0.110 0.000 1.082 180 F CA -0.783 57.285 58.000 0.114 0.000 0.929 180 F CB 2.190 41.214 39.000 0.039 0.000 1.254 180 F HN 0.320 nan 8.300 nan 0.000 0.455 181 S N 3.284 118.843 115.700 -0.235 0.000 2.562 181 S HA 0.163 4.633 4.470 0.001 0.000 0.281 181 S C -1.347 172.954 174.600 -0.498 0.000 1.333 181 S CA -1.185 56.437 58.200 -0.965 0.000 1.052 181 S CB 0.804 63.645 63.200 -0.598 0.000 0.884 181 S HN 0.426 nan 8.310 nan 0.000 0.506 182 P HA -0.164 nan 4.420 nan 0.000 0.217 182 P C 0.828 178.030 177.300 -0.163 0.000 1.148 182 P CA 1.384 64.230 63.100 -0.423 0.000 0.834 182 P CB -0.004 31.355 31.700 -0.568 0.000 0.783 183 R N -0.510 119.853 120.500 -0.229 0.000 2.280 183 R HA -0.022 4.318 4.340 0.001 0.000 0.207 183 R C 0.444 176.711 176.300 -0.054 0.000 1.043 183 R CA 0.662 56.671 56.100 -0.152 0.000 1.006 183 R CB -0.474 29.744 30.300 -0.136 0.000 0.885 183 R HN 0.197 nan 8.270 nan 0.000 0.467 184 D N 0.712 121.111 120.400 -0.001 0.000 2.676 184 D HA 0.100 4.740 4.640 0.001 0.000 0.239 184 D C 0.976 177.165 176.300 -0.185 0.000 1.213 184 D CA 0.035 54.091 54.000 0.093 0.000 0.835 184 D CB 0.458 41.326 40.800 0.114 0.000 1.009 184 D HN 0.168 nan 8.370 nan 0.000 0.479 185 A N 0.993 123.708 122.820 -0.176 0.000 1.855 185 A HA -0.230 4.091 4.320 0.001 0.000 0.215 185 A C 2.136 179.524 177.584 -0.327 0.000 1.191 185 A CA 1.075 52.991 52.037 -0.201 0.000 0.613 185 A CB -0.401 18.558 19.000 -0.069 0.000 0.829 185 A HN 0.339 nan 8.150 nan 0.000 0.442 186 Q N -0.977 118.563 119.800 -0.434 0.000 2.133 186 Q HA -0.262 4.079 4.340 0.001 0.000 0.208 186 Q C 1.476 177.092 176.000 -0.641 0.000 0.991 186 Q CA 2.094 57.547 55.803 -0.584 0.000 0.867 186 Q CB -0.848 27.436 28.738 -0.757 0.000 0.911 186 Q HN 0.779 nan 8.270 nan 0.000 0.417 187 Y N 0.255 120.397 120.300 -0.262 0.000 2.553 187 Y HA 0.233 4.783 4.550 0.000 0.000 0.303 187 Y C 2.074 177.872 175.900 -0.169 0.000 1.194 187 Y CA 0.748 58.719 58.100 -0.215 0.000 1.305 187 Y CB -0.477 37.902 38.460 -0.136 0.000 1.045 187 Y HN 0.204 nan 8.280 nan 0.000 0.514 188 L N -2.750 118.353 121.223 -0.200 0.000 2.638 188 L HA 0.300 4.641 4.340 0.001 0.000 0.232 188 L C 0.411 177.309 176.870 0.047 0.000 1.099 188 L CA -0.145 54.568 54.840 -0.212 0.000 0.883 188 L CB -1.380 40.304 42.059 -0.625 0.000 1.136 188 L HN 0.322 nan 8.230 nan 0.000 0.492 189 Y N -1.436 118.771 120.300 -0.156 0.000 3.018 189 Y HA -0.082 4.469 4.550 0.001 0.000 0.181 189 Y C 0.360 176.224 175.900 -0.060 0.000 1.542 189 Y CA -0.417 57.636 58.100 -0.078 0.000 0.975 189 Y CB -2.004 36.429 38.460 -0.045 0.000 1.379 189 Y HN 0.287 nan 8.280 nan 0.000 0.423 190 L N 1.494 122.739 121.223 0.037 0.000 2.433 190 L HA 0.312 4.653 4.340 0.001 0.000 0.284 190 L C 0.847 177.762 176.870 0.076 0.000 1.120 190 L CA 0.022 54.911 54.840 0.083 0.000 0.879 190 L CB 0.194 42.324 42.059 0.117 0.000 1.232 190 L HN 0.328 nan 8.230 nan 0.000 0.454 191 K N 3.242 123.683 120.400 0.068 0.000 2.183 191 K HA 0.584 4.904 4.320 0.001 0.000 0.272 191 K C 1.135 177.754 176.600 0.031 0.000 1.113 191 K CA 0.158 56.467 56.287 0.036 0.000 0.949 191 K CB -0.444 32.061 32.500 0.008 0.000 1.365 191 K HN 0.968 nan 8.250 nan 0.000 0.420 192 G N 1.119 109.944 108.800 0.042 0.000 2.601 192 G HA2 -0.392 3.569 3.960 0.001 0.000 0.306 192 G HA3 -0.392 3.569 3.960 0.001 0.000 0.306 192 G C 1.498 176.449 174.900 0.084 0.000 1.172 192 G CA 1.925 47.046 45.100 0.035 0.000 0.966 192 G HN 1.745 nan 8.290 nan 0.000 0.542 193 T N -1.526 113.029 114.554 0.002 0.000 2.990 193 T HA 0.646 4.996 4.350 0.001 0.000 0.250 193 T C 1.071 175.858 174.700 0.144 0.000 1.041 193 T CA 1.848 63.904 62.100 -0.074 0.000 1.010 193 T CB 0.076 68.705 68.868 -0.399 0.000 1.003 193 T HN 1.641 nan 8.240 nan 0.000 0.499 194 K N 1.173 121.650 120.400 0.129 0.000 2.098 194 K HA 0.761 5.081 4.320 0.001 0.000 0.261 194 K C 0.043 176.732 176.600 0.148 0.000 0.987 194 K CA -0.553 55.848 56.287 0.189 0.000 0.916 194 K CB 1.211 33.734 32.500 0.039 0.000 1.039 194 K HN 0.313 nan 8.250 nan 0.000 0.455 195 S N -0.331 115.454 115.700 0.142 0.000 2.593 195 S HA 0.498 4.968 4.470 0.001 0.000 0.297 195 S C 1.380 175.954 174.600 -0.043 0.000 1.112 195 S CA 0.571 58.788 58.200 0.028 0.000 1.043 195 S CB 1.303 64.465 63.200 -0.064 0.000 1.054 195 S HN 0.947 nan 8.310 nan 0.000 0.516 196 E N 2.140 122.266 120.200 -0.124 0.000 2.208 196 E HA 0.091 4.442 4.350 0.001 0.000 0.193 196 E C 0.700 177.081 176.600 -0.365 0.000 0.988 196 E CA 1.236 57.517 56.400 -0.198 0.000 0.828 196 E CB -0.650 28.956 29.700 -0.157 0.000 0.763 196 E HN 0.618 nan 8.360 nan 0.000 0.478 197 V N 2.916 122.522 119.914 -0.513 0.000 2.390 197 V HA 0.013 4.133 4.120 0.001 0.000 0.260 197 V C 1.364 177.349 176.094 -0.181 0.000 1.043 197 V CA -0.196 61.794 62.300 -0.516 0.000 1.047 197 V CB 0.426 31.947 31.823 -0.502 0.000 1.066 197 V HN 0.381 nan 8.190 nan 0.000 0.481 198 L N 3.677 124.847 121.223 -0.090 0.000 2.007 198 L HA 0.027 4.368 4.340 0.001 0.000 0.205 198 L C 1.583 178.475 176.870 0.038 0.000 1.073 198 L CA 1.450 56.304 54.840 0.023 0.000 0.744 198 L CB -0.820 41.272 42.059 0.054 0.000 0.898 198 L HN 0.899 nan 8.230 nan 0.000 0.435 199 N N 0.781 119.498 118.700 0.027 0.000 2.482 199 N HA 0.051 4.791 4.740 0.001 0.000 0.242 199 N C 1.114 176.645 175.510 0.034 0.000 1.100 199 N CA 0.533 53.607 53.050 0.041 0.000 0.946 199 N CB 1.224 39.739 38.487 0.047 0.000 1.227 199 N HN 0.114 nan 8.380 nan 0.000 0.508 200 I N 1.584 122.186 120.570 0.052 0.000 2.335 200 I HA -0.259 3.911 4.170 0.001 0.000 0.251 200 I C 1.782 177.939 176.117 0.067 0.000 1.129 200 I CA 1.638 62.983 61.300 0.075 0.000 1.402 200 I CB -0.744 37.329 38.000 0.121 0.000 1.069 200 I HN 0.453 nan 8.210 nan 0.000 0.424 201 D N 1.234 121.668 120.400 0.056 0.000 2.096 201 D HA 0.021 4.661 4.640 0.001 0.000 0.200 201 D C 1.443 177.773 176.300 0.050 0.000 0.980 201 D CA 1.951 55.983 54.000 0.053 0.000 0.860 201 D CB -0.751 40.081 40.800 0.054 0.000 1.005 201 D HN 0.719 nan 8.370 nan 0.000 0.449 202 N N 1.877 120.605 118.700 0.047 0.000 3.044 202 N HA 0.320 5.061 4.740 0.001 0.000 0.254 202 N C -2.642 172.895 175.510 0.044 0.000 1.253 202 N CA -1.220 51.857 53.050 0.044 0.000 0.944 202 N CB 0.272 38.783 38.487 0.041 0.000 1.217 202 N HN 0.041 nan 8.380 nan 0.000 0.498 203 P HA 0.268 nan 4.420 nan 0.000 0.276 203 P C -0.176 177.165 177.300 0.069 0.000 1.230 203 P CA 0.215 63.344 63.100 0.049 0.000 0.776 203 P CB 0.392 32.108 31.700 0.027 0.000 0.888 204 D N 4.301 124.759 120.400 0.097 0.000 2.429 204 D HA -0.013 4.627 4.640 0.001 0.000 0.253 204 D C 1.442 177.787 176.300 0.075 0.000 1.294 204 D CA -0.359 53.684 54.000 0.072 0.000 1.063 204 D CB -0.306 40.526 40.800 0.053 0.000 1.096 204 D HN 0.361 nan 8.370 nan 0.000 0.516 205 L N 0.948 122.203 121.223 0.053 0.000 2.263 205 L HA -0.143 4.197 4.340 0.001 0.000 0.216 205 L C 2.768 179.639 176.870 0.002 0.000 1.111 205 L CA 2.254 57.123 54.840 0.047 0.000 0.773 205 L CB -1.088 40.993 42.059 0.037 0.000 0.906 205 L HN 0.579 nan 8.230 nan 0.000 0.439 206 A N 0.427 123.231 122.820 -0.028 0.000 1.859 206 A HA -0.314 4.006 4.320 0.001 0.000 0.217 206 A C 2.608 180.099 177.584 -0.155 0.000 1.198 206 A CA 3.109 55.105 52.037 -0.069 0.000 0.629 206 A CB -0.838 18.122 19.000 -0.066 0.000 0.830 206 A HN 0.438 nan 8.150 nan 0.000 0.446 207 K N -1.396 118.828 120.400 -0.293 0.000 2.155 207 K HA 0.079 4.400 4.320 0.001 0.000 0.203 207 K C 0.379 176.454 176.600 -0.875 0.000 1.052 207 K CA 1.248 57.130 56.287 -0.675 0.000 0.948 207 K CB -0.623 31.253 32.500 -1.039 0.000 0.728 207 K HN 0.807 nan 8.250 nan 0.000 0.448 208 Y N -0.600 119.584 120.300 -0.194 0.000 2.535 208 Y HA 0.275 4.825 4.550 0.001 0.000 0.341 208 Y C -2.089 173.755 175.900 -0.094 0.000 1.041 208 Y CA -2.683 55.216 58.100 -0.334 0.000 1.307 208 Y CB 1.872 39.831 38.460 -0.836 0.000 1.095 208 Y HN -0.063 nan 8.280 nan 0.000 0.534 209 P HA -0.151 nan 4.420 nan 0.000 0.217 209 P C 1.169 178.590 177.300 0.202 0.000 1.150 209 P CA 1.270 64.457 63.100 0.145 0.000 0.832 209 P CB 0.668 32.439 31.700 0.119 0.000 0.787 210 L N -1.807 119.638 121.223 0.369 0.000 2.291 210 L HA -0.057 4.283 4.340 0.001 0.000 0.214 210 L C 3.093 180.143 176.870 0.300 0.000 1.120 210 L CA 1.191 56.247 54.840 0.359 0.000 0.799 210 L CB -1.381 40.896 42.059 0.363 0.000 0.925 210 L HN -0.134 nan 8.230 nan 0.000 0.446 211 F N -0.137 119.980 119.950 0.278 0.000 2.408 211 F HA -0.172 4.355 4.527 0.001 0.000 0.300 211 F C 2.479 178.288 175.800 0.014 0.000 1.090 211 F CA 1.549 59.606 58.000 0.094 0.000 1.427 211 F CB -1.256 37.718 39.000 -0.043 0.000 1.070 211 F HN 0.350 nan 8.300 nan 0.000 0.549 212 S N -0.313 115.403 115.700 0.027 0.000 2.446 212 S HA 0.118 4.588 4.470 0.001 0.000 0.225 212 S C 2.007 176.564 174.600 -0.071 0.000 1.016 212 S CA 0.902 59.100 58.200 -0.003 0.000 0.943 212 S CB -0.755 62.454 63.200 0.015 0.000 0.786 212 S HN 0.810 nan 8.310 nan 0.000 0.508 213 K N 1.355 121.649 120.400 -0.177 0.000 2.555 213 K HA 0.576 4.897 4.320 0.001 0.000 0.193 213 K C 0.816 177.134 176.600 -0.470 0.000 1.032 213 K CA 0.734 56.794 56.287 -0.378 0.000 1.004 213 K CB -0.968 31.158 32.500 -0.623 0.000 0.804 213 K HN 0.661 nan 8.250 nan 0.000 0.496 214 A N 1.155 123.813 122.820 -0.269 0.000 2.354 214 A HA 0.575 4.895 4.320 0.001 0.000 0.281 214 A C 0.686 178.347 177.584 0.128 0.000 1.174 214 A CA -0.016 51.973 52.037 -0.081 0.000 0.828 214 A CB -0.282 18.688 19.000 -0.050 0.000 1.099 214 A HN 0.801 nan 8.150 nan 0.000 0.516 215 R N 2.981 123.568 120.500 0.146 0.000 2.288 215 R HA 0.431 4.771 4.340 0.001 0.000 0.330 215 R C 0.382 176.833 176.300 0.252 0.000 1.069 215 R CA 0.160 56.356 56.100 0.160 0.000 0.941 215 R CB -0.437 29.948 30.300 0.141 0.000 0.998 215 R HN 1.016 nan 8.270 nan 0.000 0.452 216 R N 1.747 122.300 120.500 0.088 0.000 2.349 216 R HA 0.468 4.808 4.340 0.001 0.000 0.299 216 R C -1.213 175.059 176.300 -0.045 0.000 1.027 216 R CA -0.443 55.550 56.100 -0.179 0.000 0.958 216 R CB 0.860 30.936 30.300 -0.375 0.000 1.047 216 R HN 0.618 nan 8.270 nan 0.000 0.468 217 Y N 0.745 120.892 120.300 -0.255 0.000 2.342 217 Y HA 0.517 5.067 4.550 0.000 0.000 0.334 217 Y C 0.838 176.646 175.900 -0.153 0.000 1.067 217 Y CA -0.250 57.787 58.100 -0.105 0.000 1.128 217 Y CB 1.850 40.312 38.460 0.003 0.000 1.200 217 Y HN 0.874 nan 8.280 nan 0.000 0.464 218 E N 1.217 121.454 120.200 0.062 0.000 2.359 218 E HA 0.856 5.206 4.350 0.001 0.000 0.266 218 E C -1.120 175.542 176.600 0.103 0.000 0.920 218 E CA -0.462 55.964 56.400 0.043 0.000 0.788 218 E CB 1.861 31.566 29.700 0.008 0.000 1.279 218 E HN 1.024 nan 8.360 nan 0.000 0.438 219 C N -1.007 118.344 119.300 0.085 0.000 3.224 219 C HA 0.830 5.291 4.460 0.001 0.000 0.348 219 C C -1.102 173.924 174.990 0.059 0.000 1.242 219 C CA -0.399 58.663 59.018 0.073 0.000 1.180 219 C CB 1.003 28.780 27.740 0.062 0.000 1.458 219 C HN 0.812 nan 8.230 nan 0.000 0.485 220 S N 1.898 117.629 115.700 0.050 0.000 2.756 220 S HA 0.614 5.084 4.470 0.001 0.000 0.303 220 S C -0.813 173.807 174.600 0.033 0.000 1.135 220 S CA -0.360 57.865 58.200 0.042 0.000 1.066 220 S CB 0.934 64.160 63.200 0.043 0.000 1.008 220 S HN 0.705 nan 8.310 nan 0.000 0.482 221 L N 3.965 125.205 121.223 0.028 0.000 2.456 221 L HA 0.233 4.573 4.340 0.001 0.000 0.277 221 L C 0.853 177.734 176.870 0.018 0.000 1.124 221 L CA 0.597 55.449 54.840 0.021 0.000 0.880 221 L CB -0.077 41.990 42.059 0.014 0.000 1.192 221 L HN 0.518 nan 8.230 nan 0.000 0.463 222 E N 2.170 122.380 120.200 0.017 0.000 2.319 222 E HA 0.395 4.746 4.350 0.001 0.000 0.268 222 E C -0.083 176.522 176.600 0.009 0.000 1.050 222 E CA -0.556 55.852 56.400 0.014 0.000 0.878 222 E CB 1.344 31.053 29.700 0.014 0.000 1.066 222 E HN 0.593 nan 8.360 nan 0.000 0.406 223 A N 1.011 123.836 122.820 0.009 0.000 2.580 223 A HA 0.296 4.616 4.320 0.001 0.000 0.244 223 A C 1.244 178.823 177.584 -0.007 0.000 1.045 223 A CA 1.146 53.185 52.037 0.005 0.000 0.761 223 A CB -0.622 18.384 19.000 0.012 0.000 0.962 223 A HN 0.799 nan 8.150 nan 0.000 0.512 224 G N 2.226 111.017 108.800 -0.016 0.000 2.195 224 G HA2 -0.185 3.775 3.960 0.001 0.000 0.246 224 G HA3 -0.185 3.775 3.960 0.001 0.000 0.246 224 G C -0.078 174.809 174.900 -0.021 0.000 0.984 224 G CA 0.297 45.379 45.100 -0.030 0.000 0.633 224 G HN 0.823 nan 8.290 nan 0.000 0.525 225 D N 0.062 120.458 120.400 -0.007 0.000 2.304 225 D HA 0.552 5.193 4.640 0.001 0.000 0.247 225 D C 0.189 176.491 176.300 0.004 0.000 1.089 225 D CA -0.010 53.992 54.000 0.004 0.000 0.910 225 D CB 1.962 42.770 40.800 0.014 0.000 1.199 225 D HN 0.136 nan 8.370 nan 0.000 0.426 226 V N 2.782 122.707 119.914 0.019 0.000 2.444 226 V HA 0.276 4.397 4.120 0.001 0.000 0.294 226 V C -0.379 175.760 176.094 0.074 0.000 1.022 226 V CA -0.845 61.472 62.300 0.028 0.000 0.850 226 V CB 1.698 33.527 31.823 0.009 0.000 0.992 226 V HN 0.306 nan 8.190 nan 0.000 0.426 227 L N 5.937 127.197 121.223 0.063 0.000 2.296 227 L HA 0.656 4.997 4.340 0.001 0.000 0.286 227 L C -0.901 176.052 176.870 0.138 0.000 1.023 227 L CA -0.153 54.734 54.840 0.078 0.000 0.812 227 L CB 1.252 43.316 42.059 0.008 0.000 1.223 227 L HN 0.568 nan 8.230 nan 0.000 0.421 228 F N 6.651 126.621 119.950 0.034 0.000 2.410 228 F HA 0.641 5.169 4.527 0.000 0.000 0.349 228 F C -0.728 175.025 175.800 -0.079 0.000 1.117 228 F CA -0.953 57.092 58.000 0.076 0.000 1.104 228 F CB 0.741 39.888 39.000 0.245 0.000 1.122 228 F HN 0.334 nan 8.300 nan 0.000 0.483 229 I N 8.581 128.681 120.570 -0.784 0.000 2.464 229 I HA 0.307 4.478 4.170 0.001 0.000 0.277 229 I C -2.350 173.133 176.117 -1.057 0.000 1.040 229 I CA -2.181 58.618 61.300 -0.835 0.000 1.153 229 I CB 1.049 38.731 38.000 -0.530 0.000 1.274 229 I HN 0.415 nan 8.210 nan 0.000 0.469 230 P HA -0.058 nan 4.420 nan 0.000 0.269 230 P C 0.036 177.133 177.300 -0.339 0.000 1.205 230 P CA -0.138 62.446 63.100 -0.860 0.000 0.780 230 P CB 0.515 31.780 31.700 -0.725 0.000 0.858 231 A N 2.261 124.947 122.820 -0.224 0.000 2.565 231 A HA 0.206 4.527 4.320 0.001 0.000 0.237 231 A C 0.718 178.317 177.584 0.024 0.000 1.053 231 A CA 0.433 52.427 52.037 -0.070 0.000 0.755 231 A CB -0.989 17.986 19.000 -0.042 0.000 0.980 231 A HN 0.595 nan 8.150 nan 0.000 0.506 232 L N -0.364 120.868 121.223 0.014 0.000 3.558 232 L HA -0.155 4.186 4.340 0.001 0.000 0.422 232 L C 0.066 176.703 176.870 -0.388 0.000 0.740 232 L CA 1.161 55.867 54.840 -0.223 0.000 2.578 232 L CB -2.327 39.547 42.059 -0.308 0.000 1.116 232 L HN 0.862 nan 8.230 nan 0.000 0.626 233 W N 0.523 121.651 121.300 -0.287 0.000 2.216 233 W HA 0.436 5.096 4.660 0.000 0.000 0.326 233 W C 0.767 177.235 176.519 -0.085 0.000 1.319 233 W CA 0.020 57.234 57.345 -0.218 0.000 1.213 233 W CB 0.051 29.387 29.460 -0.206 0.000 1.171 233 W HN -0.142 nan 8.180 nan 0.000 0.557 234 F N 4.386 124.478 119.950 0.237 0.000 2.399 234 F HA 0.233 4.760 4.527 0.000 0.000 0.342 234 F C 0.979 176.970 175.800 0.318 0.000 1.106 234 F CA 0.069 58.218 58.000 0.248 0.000 1.196 234 F CB 0.576 39.717 39.000 0.235 0.000 1.163 234 F HN 0.266 nan 8.300 nan 0.000 0.547 235 H N 0.557 119.769 119.070 0.237 0.000 3.086 235 H HA 0.304 4.860 4.556 0.001 0.000 0.353 235 H C -2.087 173.261 175.328 0.033 0.000 1.134 235 H CA -1.198 54.912 56.048 0.105 0.000 1.248 235 H CB 1.208 30.969 29.762 -0.001 0.000 1.878 235 H HN 0.652 nan 8.280 nan 0.000 0.527 236 N N 2.124 120.905 118.700 0.134 0.000 2.417 236 N HA 0.382 5.122 4.740 0.001 0.000 0.274 236 N C -1.006 174.552 175.510 0.080 0.000 0.987 236 N CA -0.724 52.375 53.050 0.082 0.000 0.912 236 N CB 1.797 40.361 38.487 0.128 0.000 1.177 236 N HN 0.571 nan 8.380 nan 0.000 0.490 237 V N 3.687 123.637 119.914 0.060 0.000 2.384 237 V HA 0.621 4.741 4.120 0.001 0.000 0.287 237 V C -0.682 175.437 176.094 0.042 0.000 1.020 237 V CA -0.501 61.839 62.300 0.066 0.000 0.850 237 V CB 0.721 32.603 31.823 0.097 0.000 0.987 237 V HN 0.579 nan 8.190 nan 0.000 0.436 238 I N 4.967 125.566 120.570 0.047 0.000 2.418 238 I HA 0.342 4.512 4.170 0.001 0.000 0.287 238 I C 0.431 176.579 176.117 0.051 0.000 1.008 238 I CA -0.401 60.928 61.300 0.047 0.000 1.104 238 I CB 2.064 40.093 38.000 0.049 0.000 1.264 238 I HN 0.705 nan 8.210 nan 0.000 0.438 239 S N 4.877 120.611 115.700 0.057 0.000 3.065 239 S HA 0.151 4.621 4.470 0.001 0.000 0.311 239 S C 1.364 175.998 174.600 0.057 0.000 1.204 239 S CA 0.453 58.683 58.200 0.050 0.000 1.040 239 S CB 0.094 63.326 63.200 0.054 0.000 1.436 239 S HN 0.783 nan 8.310 nan 0.000 0.532 240 E N 3.248 123.478 120.200 0.051 0.000 2.086 240 E HA -0.138 4.213 4.350 0.001 0.000 0.205 240 E C 0.957 177.597 176.600 0.067 0.000 1.027 240 E CA 2.106 58.540 56.400 0.055 0.000 0.830 240 E CB -1.241 28.488 29.700 0.048 0.000 0.751 240 E HN 0.976 nan 8.360 nan 0.000 0.456 241 E N -1.237 119.005 120.200 0.070 0.000 2.518 241 E HA 0.682 5.032 4.350 0.001 0.000 0.241 241 E C -0.090 176.593 176.600 0.138 0.000 0.899 241 E CA -0.323 56.140 56.400 0.105 0.000 0.888 241 E CB 0.151 29.913 29.700 0.104 0.000 1.426 241 E HN 0.735 nan 8.360 nan 0.000 0.401 242 F N -0.054 119.920 119.950 0.040 0.000 2.403 242 F HA 0.591 5.118 4.527 0.001 0.000 0.320 242 F C 0.731 176.560 175.800 0.049 0.000 1.176 242 F CA 0.768 58.791 58.000 0.039 0.000 1.206 242 F CB 0.868 39.885 39.000 0.029 0.000 1.235 242 F HN 0.801 nan 8.300 nan 0.000 0.565 243 G N 1.867 109.863 108.800 -1.339 0.000 2.340 243 G HA2 0.443 4.403 3.960 0.001 0.000 0.298 243 G HA3 0.443 4.403 3.960 0.001 0.000 0.298 243 G C -2.367 172.090 174.900 -0.740 0.000 1.498 243 G CA -0.299 44.235 45.100 -0.942 0.000 0.847 243 G HN 1.266 nan 8.290 nan 0.000 0.594 244 V N 0.224 119.937 119.914 -0.335 0.000 2.555 244 V HA 1.004 5.125 4.120 0.001 0.000 0.302 244 V C 0.400 176.544 176.094 0.084 0.000 1.038 244 V CA 0.680 62.947 62.300 -0.055 0.000 0.887 244 V CB 1.475 33.371 31.823 0.122 0.000 0.991 244 V HN 1.896 nan 8.190 nan 0.000 0.434 245 G N 3.573 112.434 108.800 0.101 0.000 2.714 245 G HA2 0.778 4.738 3.960 0.001 0.000 0.292 245 G HA3 0.778 4.738 3.960 0.001 0.000 0.292 245 G C -0.974 173.966 174.900 0.067 0.000 1.308 245 G CA -0.234 44.913 45.100 0.078 0.000 0.964 245 G HN 1.858 nan 8.290 nan 0.000 0.484 246 V N -0.481 119.412 119.914 -0.035 0.000 2.888 246 V HA 0.795 4.915 4.120 0.001 0.000 0.309 246 V C -1.345 174.632 176.094 -0.195 0.000 1.114 246 V CA -1.062 61.131 62.300 -0.179 0.000 0.940 246 V CB 1.881 33.519 31.823 -0.310 0.000 1.021 246 V HN 1.056 nan 8.190 nan 0.000 0.426 247 N N 4.649 123.192 118.700 -0.261 0.000 2.335 247 N HA 0.617 5.358 4.740 0.001 0.000 0.304 247 N C -1.310 173.921 175.510 -0.464 0.000 1.135 247 N CA -0.766 52.074 53.050 -0.349 0.000 0.817 247 N CB 2.651 40.901 38.487 -0.395 0.000 1.294 247 N HN 0.824 nan 8.380 nan 0.000 0.497 248 I N 1.393 121.697 120.570 -0.444 0.000 2.410 248 I HA 0.319 4.489 4.170 0.001 0.000 0.286 248 I C -0.824 175.127 176.117 -0.277 0.000 1.009 248 I CA -0.748 60.344 61.300 -0.347 0.000 1.111 248 I CB 0.963 38.841 38.000 -0.202 0.000 1.262 248 I HN 0.326 nan 8.210 nan 0.000 0.443 249 F N 5.408 125.294 119.950 -0.106 0.000 2.384 249 F HA 0.458 4.985 4.527 0.000 0.000 0.338 249 F C -0.085 175.630 175.800 -0.142 0.000 1.103 249 F CA -0.308 57.627 58.000 -0.109 0.000 1.157 249 F CB 1.053 40.043 39.000 -0.015 0.000 1.167 249 F HN 0.484 nan 8.300 nan 0.000 0.529 250 W N 1.162 122.381 121.300 -0.136 0.000 3.217 250 W HA 0.695 5.355 4.660 0.000 0.000 0.323 250 W C -1.308 175.125 176.519 -0.142 0.000 1.216 250 W CA -1.596 55.568 57.345 -0.302 0.000 1.194 250 W CB 0.441 29.455 29.460 -0.744 0.000 1.397 250 W HN 0.646 nan 8.180 nan 0.000 0.537 251 K N 1.511 121.913 120.400 0.004 0.000 2.349 251 K HA 0.156 4.476 4.320 0.001 0.000 0.289 251 K C 0.113 176.875 176.600 0.269 0.000 1.064 251 K CA 0.564 56.787 56.287 -0.108 0.000 0.947 251 K CB 0.020 32.418 32.500 -0.169 0.000 1.007 251 K HN 0.888 nan 8.250 nan 0.000 0.478 252 H N 2.131 121.322 119.070 0.201 0.000 2.448 252 H HA 0.214 4.770 4.556 0.000 0.000 0.292 252 H C 0.393 175.905 175.328 0.307 0.000 1.035 252 H CA 0.959 57.184 56.048 0.295 0.000 1.349 252 H CB 0.212 30.085 29.762 0.185 0.000 1.425 252 H HN 0.542 nan 8.280 nan 0.000 0.539 253 L N 1.134 122.489 121.223 0.220 0.000 2.358 253 L HA 0.397 4.737 4.340 0.001 0.000 0.268 253 L C -1.965 175.020 176.870 0.192 0.000 1.032 253 L CA -2.481 52.359 54.840 -0.001 0.000 0.805 253 L CB 1.070 42.979 42.059 -0.251 0.000 1.253 253 L HN 0.043 nan 8.230 nan 0.000 0.452 254 P HA -0.014 nan 4.420 nan 0.000 0.263 254 P C 0.292 177.711 177.300 0.199 0.000 1.175 254 P CA 0.253 63.419 63.100 0.110 0.000 0.761 254 P CB 0.510 32.235 31.700 0.041 0.000 0.794 255 S N 1.418 117.244 115.700 0.210 0.000 2.440 255 S HA -0.210 4.261 4.470 0.001 0.000 0.238 255 S C 1.999 176.748 174.600 0.248 0.000 1.010 255 S CA 1.679 60.032 58.200 0.254 0.000 0.972 255 S CB -0.818 62.482 63.200 0.166 0.000 0.774 255 S HN 0.711 nan 8.310 nan 0.000 0.501 256 E N 0.005 120.293 120.200 0.147 0.000 2.274 256 E HA -0.081 4.269 4.350 0.001 0.000 0.194 256 E C 1.789 178.420 176.600 0.053 0.000 0.996 256 E CA 1.126 57.582 56.400 0.093 0.000 0.840 256 E CB -1.328 28.406 29.700 0.055 0.000 0.772 256 E HN 0.715 nan 8.360 nan 0.000 0.491 257 C N -0.107 119.191 119.300 -0.003 0.000 2.472 257 C HA 0.231 4.691 4.460 0.001 0.000 0.278 257 C C 0.796 175.619 174.990 -0.277 0.000 1.447 257 C CA -0.424 58.479 59.018 -0.191 0.000 1.773 257 C CB -1.490 26.035 27.740 -0.358 0.000 1.793 257 C HN 0.644 nan 8.230 nan 0.000 0.544 258 Y N -0.153 120.133 120.300 -0.023 0.000 2.565 258 Y HA 0.402 4.952 4.550 0.001 0.000 0.325 258 Y C 0.354 176.242 175.900 -0.020 0.000 1.221 258 Y CA -0.754 57.320 58.100 -0.043 0.000 1.316 258 Y CB 0.179 38.587 38.460 -0.087 0.000 1.404 258 Y HN -0.174 nan 8.280 nan 0.000 0.527 259 D N 0.311 120.808 120.400 0.163 0.000 2.295 259 D HA 0.219 4.859 4.640 0.001 0.000 0.248 259 D C 0.752 177.119 176.300 0.112 0.000 1.154 259 D CA 0.114 54.173 54.000 0.098 0.000 0.857 259 D CB 1.510 42.350 40.800 0.067 0.000 1.117 259 D HN 0.659 nan 8.370 nan 0.000 0.468 260 K N 1.909 122.367 120.400 0.096 0.000 2.057 260 K HA -0.131 4.189 4.320 0.001 0.000 0.207 260 K C 1.842 178.499 176.600 0.095 0.000 1.049 260 K CA 2.129 58.475 56.287 0.098 0.000 0.931 260 K CB -1.514 31.032 32.500 0.076 0.000 0.714 260 K HN 0.659 nan 8.250 nan 0.000 0.440 261 T N 0.667 115.267 114.554 0.077 0.000 2.803 261 T HA -0.108 4.242 4.350 0.001 0.000 0.269 261 T C 0.883 175.638 174.700 0.092 0.000 1.052 261 T CA 0.822 62.964 62.100 0.070 0.000 1.136 261 T CB -0.439 68.460 68.868 0.052 0.000 0.864 261 T HN 0.594 nan 8.240 nan 0.000 0.467 262 D N 2.737 123.203 120.400 0.111 0.000 2.342 262 D HA 0.112 4.752 4.640 0.001 0.000 0.260 262 D C 0.837 177.286 176.300 0.249 0.000 1.278 262 D CA 0.168 54.254 54.000 0.143 0.000 0.910 262 D CB 0.522 41.380 40.800 0.096 0.000 1.079 262 D HN 0.362 nan 8.370 nan 0.000 0.496 263 T N 0.694 115.382 114.554 0.223 0.000 3.228 263 T HA 0.120 4.471 4.350 0.001 0.000 0.278 263 T C 0.705 175.529 174.700 0.206 0.000 1.014 263 T CA -0.397 61.811 62.100 0.180 0.000 0.904 263 T CB -0.389 68.530 68.868 0.085 0.000 1.110 263 T HN 0.393 nan 8.240 nan 0.000 0.541 264 Y N 1.158 121.539 120.300 0.135 0.000 2.494 264 Y HA 0.469 5.019 4.550 0.000 0.000 0.271 264 Y C 1.653 177.525 175.900 -0.047 0.000 1.113 264 Y CA 0.375 58.504 58.100 0.047 0.000 1.240 264 Y CB 0.868 39.331 38.460 0.006 0.000 1.268 264 Y HN 0.400 nan 8.280 nan 0.000 0.510 265 G N 1.680 110.526 108.800 0.076 0.000 2.171 265 G HA2 -0.287 3.674 3.960 0.001 0.000 0.238 265 G HA3 -0.287 3.674 3.960 0.001 0.000 0.238 265 G C 0.547 175.309 174.900 -0.230 0.000 1.039 265 G CA 0.535 45.416 45.100 -0.364 0.000 0.759 265 G HN 0.462 nan 8.290 nan 0.000 0.501 266 N N -0.488 118.181 118.700 -0.051 0.000 2.445 266 N HA 0.124 4.864 4.740 0.001 0.000 0.204 266 N C 1.350 176.806 175.510 -0.091 0.000 1.098 266 N CA 0.895 53.900 53.050 -0.075 0.000 0.859 266 N CB 0.343 38.809 38.487 -0.035 0.000 1.249 266 N HN 0.753 nan 8.380 nan 0.000 0.462 267 K N 2.222 122.599 120.400 -0.038 0.000 2.322 267 K HA 0.154 4.474 4.320 0.001 0.000 0.283 267 K C -0.218 176.388 176.600 0.011 0.000 1.042 267 K CA -0.343 55.936 56.287 -0.013 0.000 0.958 267 K CB -0.074 32.431 32.500 0.008 0.000 0.984 267 K HN 0.054 nan 8.250 nan 0.000 0.473 268 D N 3.110 123.524 120.400 0.023 0.000 2.406 268 D HA 0.070 4.710 4.640 0.001 0.000 0.234 268 D C -2.067 174.237 176.300 0.006 0.000 1.196 268 D CA -1.122 52.897 54.000 0.032 0.000 0.881 268 D CB 0.129 40.949 40.800 0.033 0.000 1.205 268 D HN 0.356 nan 8.370 nan 0.000 0.453 269 P HA -0.047 nan 4.420 nan 0.000 0.267 269 P C 1.184 178.446 177.300 -0.064 0.000 1.200 269 P CA 0.174 63.203 63.100 -0.117 0.000 0.772 269 P CB 0.321 31.875 31.700 -0.244 0.000 0.855 270 T N 0.380 114.906 114.554 -0.048 0.000 2.635 270 T HA -0.303 4.048 4.350 0.001 0.000 0.267 270 T C 1.772 176.452 174.700 -0.034 0.000 1.040 270 T CA 1.555 63.641 62.100 -0.024 0.000 1.156 270 T CB -1.372 67.490 68.868 -0.010 0.000 0.863 270 T HN 0.349 nan 8.240 nan 0.000 0.430 271 A N 2.601 125.389 122.820 -0.053 0.000 1.909 271 A HA -0.054 4.266 4.320 0.001 0.000 0.221 271 A C 2.902 180.461 177.584 -0.041 0.000 1.223 271 A CA 3.270 55.276 52.037 -0.050 0.000 0.658 271 A CB -1.667 17.291 19.000 -0.070 0.000 0.831 271 A HN 0.991 nan 8.150 nan 0.000 0.462 272 A N -1.266 121.525 122.820 -0.047 0.000 1.858 272 A HA -0.127 4.193 4.320 0.001 0.000 0.216 272 A C 2.525 180.098 177.584 -0.018 0.000 1.190 272 A CA 2.471 54.489 52.037 -0.032 0.000 0.617 272 A CB -1.199 17.783 19.000 -0.030 0.000 0.827 272 A HN 0.755 nan 8.150 nan 0.000 0.443 273 S N -0.765 114.927 115.700 -0.013 0.000 2.383 273 S HA -0.197 4.273 4.470 0.001 0.000 0.229 273 S C 2.364 176.960 174.600 -0.006 0.000 1.030 273 S CA 2.140 60.337 58.200 -0.005 0.000 1.002 273 S CB -0.529 62.670 63.200 -0.001 0.000 0.829 273 S HN 0.808 nan 8.310 nan 0.000 0.467 274 R N 0.773 121.267 120.500 -0.010 0.000 2.055 274 R HA 0.357 4.698 4.340 0.001 0.000 0.228 274 R C 2.627 178.923 176.300 -0.007 0.000 1.143 274 R CA 1.758 57.853 56.100 -0.008 0.000 0.945 274 R CB -1.741 28.553 30.300 -0.010 0.000 0.841 274 R HN 0.625 nan 8.270 nan 0.000 0.429 275 A N 0.695 123.509 122.820 -0.010 0.000 2.070 275 A HA 0.282 4.602 4.320 0.001 0.000 0.220 275 A C 2.684 180.265 177.584 -0.005 0.000 1.159 275 A CA 1.664 53.696 52.037 -0.008 0.000 0.656 275 A CB -0.647 18.345 19.000 -0.013 0.000 0.800 275 A HN 0.972 nan 8.150 nan 0.000 0.453 276 A N -1.028 121.789 122.820 -0.005 0.000 2.066 276 A HA -0.083 4.237 4.320 0.001 0.000 0.218 276 A C 2.073 179.657 177.584 -0.000 0.000 1.157 276 A CA 1.283 53.319 52.037 -0.002 0.000 0.670 276 A CB -0.278 18.721 19.000 -0.000 0.000 0.804 276 A HN 0.657 nan 8.150 nan 0.000 0.453 277 Q N -0.629 119.171 119.800 -0.001 0.000 2.061 277 Q HA -0.007 4.333 4.340 0.001 0.000 0.195 277 Q C 2.215 178.215 176.000 0.000 0.000 0.967 277 Q CA 1.261 57.064 55.803 -0.000 0.000 0.829 277 Q CB -0.356 28.382 28.738 -0.000 0.000 0.900 277 Q HN 0.858 nan 8.270 nan 0.000 0.450 278 I N -0.398 120.172 120.570 0.000 0.000 2.335 278 I HA -0.256 3.914 4.170 0.001 0.000 0.251 278 I C 2.116 178.235 176.117 0.003 0.000 1.129 278 I CA 1.015 62.316 61.300 0.001 0.000 1.402 278 I CB -0.209 37.792 38.000 0.001 0.000 1.069 278 I HN 0.200 nan 8.210 nan 0.000 0.424 279 L N 1.164 122.390 121.223 0.003 0.000 2.079 279 L HA -0.248 4.092 4.340 0.001 0.000 0.210 279 L C 1.925 178.798 176.870 0.005 0.000 1.081 279 L CA 2.209 57.052 54.840 0.006 0.000 0.752 279 L CB -1.058 41.004 42.059 0.005 0.000 0.896 279 L HN 0.393 nan 8.230 nan 0.000 0.433 280 D N -0.195 120.207 120.400 0.003 0.000 2.269 280 D HA -0.110 4.531 4.640 0.001 0.000 0.208 280 D C 2.354 178.655 176.300 0.002 0.000 0.963 280 D CA 1.173 55.175 54.000 0.003 0.000 0.864 280 D CB 0.289 41.090 40.800 0.002 0.000 0.936 280 D HN 0.392 nan 8.370 nan 0.000 0.505 281 R N 1.032 121.533 120.500 0.001 0.000 2.055 281 R HA 0.185 4.525 4.340 0.001 0.000 0.226 281 R C 2.369 178.669 176.300 -0.001 0.000 1.135 281 R CA 1.566 57.666 56.100 -0.000 0.000 0.959 281 R CB -1.420 28.879 30.300 -0.001 0.000 0.854 281 R HN 0.194 nan 8.270 nan 0.000 0.431 282 A N 1.290 124.110 122.820 0.001 0.000 1.915 282 A HA -0.141 4.179 4.320 0.001 0.000 0.220 282 A C 2.491 180.077 177.584 0.004 0.000 1.198 282 A CA 1.821 53.858 52.037 0.001 0.000 0.647 282 A CB -0.576 18.428 19.000 0.007 0.000 0.825 282 A HN 0.484 nan 8.150 nan 0.000 0.456 283 L N -1.174 120.053 121.223 0.007 0.000 2.141 283 L HA -0.175 4.165 4.340 0.001 0.000 0.209 283 L C 3.183 180.058 176.870 0.008 0.000 1.094 283 L CA 1.546 56.392 54.840 0.011 0.000 0.763 283 L CB -0.665 41.401 42.059 0.011 0.000 0.908 283 L HN 0.570 nan 8.230 nan 0.000 0.437 284 K N 0.368 120.770 120.400 0.003 0.000 2.097 284 K HA -0.163 4.158 4.320 0.001 0.000 0.205 284 K C 2.109 178.707 176.600 -0.003 0.000 1.050 284 K CA 1.790 58.078 56.287 0.001 0.000 0.938 284 K CB -1.608 30.892 32.500 -0.001 0.000 0.718 284 K HN 0.593 nan 8.250 nan 0.000 0.442 285 T N -0.123 114.427 114.554 -0.007 0.000 2.588 285 T HA -0.153 4.198 4.350 0.001 0.000 0.261 285 T C 1.915 176.608 174.700 -0.012 0.000 1.069 285 T CA 1.257 63.348 62.100 -0.015 0.000 1.172 285 T CB -0.538 68.317 68.868 -0.022 0.000 0.863 285 T HN 0.123 nan 8.240 nan 0.000 0.408 286 L N 2.107 123.327 121.223 -0.005 0.000 2.064 286 L HA -0.188 4.152 4.340 0.001 0.000 0.216 286 L C 3.088 179.973 176.870 0.025 0.000 1.077 286 L CA 2.509 57.355 54.840 0.011 0.000 0.766 286 L CB -1.837 40.242 42.059 0.033 0.000 0.890 286 L HN 0.607 nan 8.230 nan 0.000 0.435 287 A N -0.009 122.824 122.820 0.021 0.000 2.139 287 A HA -0.212 4.109 4.320 0.001 0.000 0.221 287 A C 1.871 179.467 177.584 0.019 0.000 1.159 287 A CA 1.617 53.668 52.037 0.025 0.000 0.662 287 A CB -0.575 18.435 19.000 0.016 0.000 0.796 287 A HN 0.779 nan 8.150 nan 0.000 0.463 288 E N -0.936 119.267 120.200 0.005 0.000 2.489 288 E HA 0.168 4.518 4.350 0.001 0.000 0.193 288 E C -0.500 176.089 176.600 -0.018 0.000 1.057 288 E CA -0.382 56.013 56.400 -0.008 0.000 0.866 288 E CB -0.185 29.504 29.700 -0.019 0.000 0.916 288 E HN 0.378 nan 8.360 nan 0.000 0.500 289 L N 2.168 123.390 121.223 -0.003 0.000 2.357 289 L HA 0.356 4.696 4.340 0.001 0.000 0.273 289 L C -2.131 174.762 176.870 0.037 0.000 1.080 289 L CA -2.513 52.315 54.840 -0.021 0.000 0.803 289 L CB 0.284 42.352 42.059 0.016 0.000 1.174 289 L HN -0.125 nan 8.230 nan 0.000 0.443 290 P HA 0.013 nan 4.420 nan 0.000 0.264 290 P C 0.884 178.285 177.300 0.169 0.000 1.173 290 P CA 0.766 63.926 63.100 0.101 0.000 0.761 290 P CB 0.340 32.125 31.700 0.143 0.000 0.794 291 E N 2.660 122.931 120.200 0.119 0.000 2.086 291 E HA -0.342 4.009 4.350 0.001 0.000 0.205 291 E C 2.116 178.803 176.600 0.145 0.000 1.027 291 E CA 2.755 59.220 56.400 0.109 0.000 0.830 291 E CB -1.906 27.837 29.700 0.071 0.000 0.751 291 E HN 0.666 nan 8.360 nan 0.000 0.456 292 E N -0.760 119.530 120.200 0.150 0.000 2.130 292 E HA -0.195 4.156 4.350 0.001 0.000 0.196 292 E C 1.905 178.574 176.600 0.116 0.000 0.998 292 E CA 1.546 58.004 56.400 0.097 0.000 0.806 292 E CB -0.934 28.779 29.700 0.021 0.000 0.738 292 E HN 0.895 nan 8.360 nan 0.000 0.459 293 Y N -0.906 119.461 120.300 0.113 0.000 2.448 293 Y HA 0.145 4.696 4.550 0.000 0.000 0.289 293 Y C 2.660 178.756 175.900 0.327 0.000 1.114 293 Y CA 0.920 59.150 58.100 0.217 0.000 1.235 293 Y CB 0.298 38.891 38.460 0.221 0.000 1.045 293 Y HN 0.111 nan 8.280 nan 0.000 0.554 294 R N 0.722 121.443 120.500 0.368 0.000 2.062 294 R HA -0.193 4.147 4.340 0.001 0.000 0.231 294 R C 2.100 178.523 176.300 0.205 0.000 1.136 294 R CA 1.858 58.111 56.100 0.255 0.000 0.948 294 R CB -0.546 29.849 30.300 0.159 0.000 0.845 294 R HN 0.334 nan 8.270 nan 0.000 0.430 295 D N -0.136 120.358 120.400 0.156 0.000 2.127 295 D HA -0.260 4.380 4.640 0.001 0.000 0.190 295 D C 1.787 178.143 176.300 0.093 0.000 1.000 295 D CA 1.703 55.763 54.000 0.100 0.000 0.839 295 D CB -0.239 40.608 40.800 0.078 0.000 0.955 295 D HN 0.180 nan 8.370 nan 0.000 0.446 296 F N 0.469 120.392 119.950 -0.045 0.000 2.063 296 F HA -0.283 4.244 4.527 0.000 0.000 0.298 296 F C 2.103 177.797 175.800 -0.177 0.000 1.109 296 F CA 1.708 59.602 58.000 -0.178 0.000 1.212 296 F CB -0.800 37.994 39.000 -0.344 0.000 0.973 296 F HN 0.038 nan 8.300 nan 0.000 0.480 297 Y N -0.250 120.066 120.300 0.025 0.000 2.475 297 Y HA 0.143 4.693 4.550 0.000 0.000 0.289 297 Y C 2.377 178.220 175.900 -0.095 0.000 1.121 297 Y CA 0.619 58.673 58.100 -0.076 0.000 1.257 297 Y CB -1.054 37.459 38.460 0.089 0.000 1.026 297 Y HN 0.167 nan 8.280 nan 0.000 0.555 298 A N 0.871 123.733 122.820 0.070 0.000 1.858 298 A HA -0.208 4.113 4.320 0.001 0.000 0.216 298 A C 2.281 179.832 177.584 -0.055 0.000 1.190 298 A CA 1.741 53.788 52.037 0.017 0.000 0.617 298 A CB -0.491 18.524 19.000 0.025 0.000 0.827 298 A HN 0.427 nan 8.150 nan 0.000 0.443 299 R N -0.822 119.607 120.500 -0.119 0.000 2.096 299 R HA -0.096 4.244 4.340 0.001 0.000 0.235 299 R C 2.415 178.590 176.300 -0.209 0.000 1.127 299 R CA 1.293 57.296 56.100 -0.161 0.000 0.968 299 R CB -0.438 29.748 30.300 -0.190 0.000 0.861 299 R HN 0.480 nan 8.270 nan 0.000 0.440 300 R N 0.987 121.298 120.500 -0.315 0.000 2.120 300 R HA -0.067 4.273 4.340 0.001 0.000 0.234 300 R C 2.134 178.369 176.300 -0.108 0.000 1.123 300 R CA 1.348 57.277 56.100 -0.286 0.000 0.975 300 R CB -0.056 30.006 30.300 -0.397 0.000 0.866 300 R HN 0.254 nan 8.270 nan 0.000 0.446 301 M N -0.269 119.299 119.600 -0.054 0.000 2.064 301 M HA -0.156 4.324 4.480 0.001 0.000 0.260 301 M C 2.403 178.706 176.300 0.005 0.000 1.073 301 M CA 1.758 57.066 55.300 0.014 0.000 1.124 301 M CB -0.298 32.317 32.600 0.025 0.000 1.326 301 M HN 0.141 nan 8.290 nan 0.000 0.410 302 V N -0.259 119.628 119.914 -0.045 0.000 2.469 302 V HA -0.213 3.907 4.120 0.001 0.000 0.251 302 V C 2.149 178.168 176.094 -0.124 0.000 1.064 302 V CA 1.459 63.712 62.300 -0.079 0.000 1.066 302 V CB -0.826 30.947 31.823 -0.084 0.000 0.667 302 V HN 0.440 nan 8.190 nan 0.000 0.461 303 L N 0.474 121.634 121.223 -0.105 0.000 2.013 303 L HA -0.239 4.102 4.340 0.001 0.000 0.212 303 L C 2.664 179.497 176.870 -0.062 0.000 1.073 303 L CA 2.923 57.698 54.840 -0.107 0.000 0.753 303 L CB -1.717 40.284 42.059 -0.096 0.000 0.890 303 L HN 0.665 nan 8.230 nan 0.000 0.432 304 H N -0.610 118.387 119.070 -0.121 0.000 2.299 304 H HA -0.134 4.423 4.556 0.000 0.000 0.302 304 H C 2.419 177.687 175.328 -0.100 0.000 1.078 304 H CA 1.816 57.810 56.048 -0.091 0.000 1.323 304 H CB 0.219 29.946 29.762 -0.058 0.000 1.381 304 H HN 0.291 nan 8.280 nan 0.000 0.498 305 I N 0.957 121.437 120.570 -0.149 0.000 2.335 305 I HA -0.304 3.867 4.170 0.001 0.000 0.251 305 I C 2.527 178.495 176.117 -0.248 0.000 1.129 305 I CA 1.236 62.422 61.300 -0.189 0.000 1.402 305 I CB -0.223 37.729 38.000 -0.080 0.000 1.069 305 I HN 0.435 nan 8.210 nan 0.000 0.424 306 Q N 0.170 119.713 119.800 -0.428 0.000 2.062 306 Q HA -0.227 4.113 4.340 0.001 0.000 0.196 306 Q C 1.853 177.620 176.000 -0.388 0.000 0.967 306 Q CA 1.788 57.084 55.803 -0.845 0.000 0.832 306 Q CB -0.170 28.047 28.738 -0.868 0.000 0.899 306 Q HN 0.426 nan 8.270 nan 0.000 0.442 307 D N 0.481 120.742 120.400 -0.232 0.000 2.149 307 D HA -0.161 4.479 4.640 0.001 0.000 0.198 307 D C 1.542 177.793 176.300 -0.082 0.000 0.990 307 D CA 1.298 55.229 54.000 -0.114 0.000 0.839 307 D CB 0.254 41.020 40.800 -0.057 0.000 0.948 307 D HN 0.035 nan 8.370 nan 0.000 0.460 308 K N -1.112 119.205 120.400 -0.139 0.000 2.276 308 K HA 0.289 4.610 4.320 0.001 0.000 0.198 308 K C 1.452 178.017 176.600 -0.057 0.000 1.052 308 K CA 0.699 56.912 56.287 -0.122 0.000 0.984 308 K CB 0.604 32.954 32.500 -0.250 0.000 0.836 308 K HN 0.070 nan 8.250 nan 0.000 0.490 309 A N -0.082 122.727 122.820 -0.017 0.000 2.431 309 A HA 0.227 4.548 4.320 0.001 0.000 0.239 309 A C 0.208 177.884 177.584 0.153 0.000 1.230 309 A CA -0.344 51.719 52.037 0.043 0.000 0.928 309 A CB 0.040 19.050 19.000 0.018 0.000 1.006 309 A HN 0.111 nan 8.150 nan 0.000 0.520 310 Y N 0.131 120.389 120.300 -0.070 0.000 2.258 310 Y HA 0.253 4.803 4.550 0.001 0.000 0.345 310 Y C 1.705 177.579 175.900 -0.043 0.000 1.303 310 Y CA 0.561 58.627 58.100 -0.056 0.000 1.537 310 Y CB 0.398 38.827 38.460 -0.052 0.000 1.383 310 Y HN 0.325 nan 8.280 nan 0.000 0.606 311 S N 0.000 115.717 115.700 0.028 0.000 2.498 311 S HA 0.000 4.470 4.470 0.001 0.000 0.327 311 S CA 0.000 58.202 58.200 0.003 0.000 1.107 311 S CB 0.000 63.214 63.200 0.023 0.000 0.593 311 S HN 0.000 nan 8.310 nan 0.000 0.517