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 2qvl_1_A DATA FIRST_RESID -2 DATA SEQUENCE SHXXRKRARI IYNPTSGKEQ FKRELPDALI KLEKAGYETS AYATEKIGDA DATA SEQUENCE TLEAERAXHE NYDVLIAAGG DGTLNEVVNG IAEKPNRPKL GVIPXGTVND DATA SEQUENCE FGRALHIPND IXGALDVIIE GHSTKVDIGK XNNRYFINLA AGGQLTQXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXF EXLPQXKAVD LRIEYDGNVF QGEALLFFLG DATA SEQUENCE LTNSXXXXXK LVPDAKLDDG YFTLIIVEKS NLAELGHIXT LASRGEHTKH DATA SEQUENCE PKVIYEKAKA INISSFTDLQ LNVDGEYGGK LPANFLNLER HIDVFAPNDI DATA SEQUENCE VNEELINNDH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.587 174.600 -0.022 0.000 1.055 -2 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 -2 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 3 K N 2.056 122.359 120.400 -0.163 0.000 2.346 3 K HA 0.608 4.928 4.320 -0.000 0.000 0.238 3 K C -0.831 175.823 176.600 0.090 0.000 1.039 3 K CA -1.087 55.141 56.287 -0.100 0.000 0.861 3 K CB 1.920 34.223 32.500 -0.328 0.000 1.278 3 K HN 0.387 nan 8.250 nan 0.000 0.460 4 R N 0.352 120.989 120.500 0.228 0.000 2.480 4 R HA 0.560 4.899 4.340 -0.000 0.000 0.306 4 R C -1.307 175.305 176.300 0.520 0.000 0.958 4 R CA -0.642 55.653 56.100 0.324 0.000 0.861 4 R CB 1.969 32.359 30.300 0.150 0.000 1.171 4 R HN 0.617 nan 8.270 nan 0.000 0.445 5 A N 2.586 125.674 122.820 0.446 0.000 2.365 5 A HA 0.700 5.020 4.320 -0.000 0.000 0.318 5 A C -0.956 176.635 177.584 0.013 0.000 1.091 5 A CA -0.718 51.435 52.037 0.193 0.000 0.763 5 A CB 1.487 20.454 19.000 -0.055 0.000 1.248 5 A HN 0.604 nan 8.150 nan 0.000 0.442 6 R N 1.964 122.273 120.500 -0.319 0.000 2.409 6 R HA 0.618 4.958 4.340 -0.000 0.000 0.313 6 R C -1.522 174.670 176.300 -0.180 0.000 0.953 6 R CA -0.366 55.473 56.100 -0.435 0.000 0.849 6 R CB 0.470 30.139 30.300 -1.051 0.000 1.171 6 R HN 0.647 nan 8.270 nan 0.000 0.458 7 I N 5.967 126.521 120.570 -0.026 0.000 2.371 7 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 7 I C -0.002 176.200 176.117 0.142 0.000 1.028 7 I CA -0.273 61.069 61.300 0.070 0.000 1.345 7 I CB 1.033 39.137 38.000 0.174 0.000 1.407 7 I HN 0.497 nan 8.210 nan 0.000 0.501 8 I N 8.047 128.671 120.570 0.090 0.000 2.355 8 I HA 0.290 4.460 4.170 -0.000 0.000 0.288 8 I C -0.901 175.270 176.117 0.089 0.000 0.999 8 I CA -0.728 60.644 61.300 0.119 0.000 1.163 8 I CB 0.840 38.868 38.000 0.047 0.000 1.316 8 I HN 0.482 nan 8.210 nan 0.000 0.454 9 Y N 4.381 124.653 120.300 -0.047 0.000 2.477 9 Y HA 0.562 5.112 4.550 -0.000 0.000 0.347 9 Y C -0.838 175.007 175.900 -0.092 0.000 0.981 9 Y CA -1.336 56.665 58.100 -0.165 0.000 1.033 9 Y CB 1.126 39.424 38.460 -0.270 0.000 1.245 9 Y HN 0.438 nan 8.280 nan 0.000 0.455 10 N N 5.276 123.956 118.700 -0.032 0.000 2.420 10 N HA 0.335 5.075 4.740 -0.000 0.000 0.249 10 N C -1.979 173.590 175.510 0.099 0.000 1.033 10 N CA -2.788 50.235 53.050 -0.044 0.000 0.944 10 N CB 1.255 39.729 38.487 -0.022 0.000 1.113 10 N HN 0.546 nan 8.380 nan 0.000 0.502 11 P HA -0.023 nan 4.420 nan 0.000 0.225 11 P C 0.281 177.662 177.300 0.135 0.000 1.156 11 P CA 0.983 64.219 63.100 0.227 0.000 0.787 11 P CB 0.025 31.814 31.700 0.148 0.000 0.802 12 T N -3.845 110.749 114.554 0.066 0.000 3.242 12 T HA 0.322 4.672 4.350 -0.000 0.000 0.253 12 T C 0.215 174.942 174.700 0.044 0.000 0.946 12 T CA -0.509 61.621 62.100 0.049 0.000 0.944 12 T CB -0.791 68.092 68.868 0.025 0.000 1.122 12 T HN -0.150 nan 8.240 nan 0.000 0.546 13 S N 0.227 115.963 115.700 0.060 0.000 2.462 13 S HA 0.644 5.114 4.470 -0.000 0.000 0.294 13 S C 1.392 176.021 174.600 0.048 0.000 1.144 13 S CA 0.493 58.719 58.200 0.043 0.000 1.088 13 S CB 0.320 63.539 63.200 0.032 0.000 1.009 13 S HN 1.044 nan 8.310 nan 0.000 0.484 14 G N 5.019 113.840 108.800 0.036 0.000 2.690 14 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.334 14 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.334 14 G C 0.736 175.659 174.900 0.039 0.000 1.250 14 G CA 1.106 46.227 45.100 0.036 0.000 0.994 14 G HN 0.738 nan 8.290 nan 0.000 0.549 15 K N 1.777 122.203 120.400 0.044 0.000 2.432 15 K HA 0.214 4.534 4.320 -0.000 0.000 0.196 15 K C 0.894 177.524 176.600 0.050 0.000 1.038 15 K CA 0.854 57.166 56.287 0.042 0.000 0.986 15 K CB 0.032 32.556 32.500 0.040 0.000 0.782 15 K HN 0.703 nan 8.250 nan 0.000 0.485 16 E N -2.333 117.908 120.200 0.068 0.000 2.694 16 E HA -0.287 4.063 4.350 -0.000 0.000 0.272 16 E C 0.998 177.651 176.600 0.089 0.000 1.040 16 E CA 0.576 57.028 56.400 0.086 0.000 0.809 16 E CB -1.947 27.793 29.700 0.066 0.000 1.389 16 E HN 0.583 nan 8.360 nan 0.000 0.413 17 Q N 0.059 119.913 119.800 0.090 0.000 2.389 17 Q HA 0.070 4.410 4.340 -0.000 0.000 0.204 17 Q C 1.425 177.457 176.000 0.053 0.000 0.944 17 Q CA 1.098 56.936 55.803 0.058 0.000 0.908 17 Q CB -0.438 28.324 28.738 0.041 0.000 1.002 17 Q HN 0.453 nan 8.270 nan 0.000 0.493 18 F N 1.308 121.239 119.950 -0.032 0.000 2.102 18 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 18 F C 2.336 178.029 175.800 -0.177 0.000 1.105 18 F CA 2.275 60.218 58.000 -0.094 0.000 1.239 18 F CB 0.062 39.011 39.000 -0.084 0.000 0.991 18 F HN 0.262 nan 8.300 nan 0.000 0.474 19 K N 0.104 120.510 120.400 0.010 0.000 2.074 19 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 19 K C 2.341 178.837 176.600 -0.174 0.000 1.048 19 K CA 1.786 58.016 56.287 -0.095 0.000 0.926 19 K CB -0.223 32.356 32.500 0.131 0.000 0.713 19 K HN 0.204 nan 8.250 nan 0.000 0.444 20 R N 0.198 120.628 120.500 -0.116 0.000 2.152 20 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 20 R C 1.446 177.634 176.300 -0.187 0.000 1.117 20 R CA 1.388 57.418 56.100 -0.116 0.000 0.981 20 R CB 0.115 30.378 30.300 -0.063 0.000 0.870 20 R HN 0.329 nan 8.270 nan 0.000 0.451 21 E N -0.013 120.009 120.200 -0.298 0.000 2.474 21 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 21 E C 1.399 177.699 176.600 -0.501 0.000 1.039 21 E CA -0.120 56.072 56.400 -0.347 0.000 0.881 21 E CB 0.309 29.820 29.700 -0.314 0.000 0.970 21 E HN 0.113 nan 8.360 nan 0.000 0.486 22 L N 2.152 123.000 121.223 -0.625 0.000 2.012 22 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 22 L C -0.974 175.704 176.870 -0.321 0.000 1.073 22 L CA 2.122 56.584 54.840 -0.629 0.000 0.748 22 L CB -0.978 40.736 42.059 -0.574 0.000 0.891 22 L HN -0.007 nan 8.230 nan 0.000 0.431 23 P HA -0.133 nan 4.420 nan 0.000 0.218 23 P C 0.875 178.106 177.300 -0.116 0.000 1.148 23 P CA 1.622 64.644 63.100 -0.130 0.000 0.822 23 P CB -0.077 31.564 31.700 -0.098 0.000 0.784 24 D N -1.153 119.162 120.400 -0.142 0.000 2.249 24 D HA 0.023 4.663 4.640 -0.000 0.000 0.205 24 D C 1.937 178.170 176.300 -0.112 0.000 0.962 24 D CA 0.869 54.802 54.000 -0.110 0.000 0.860 24 D CB -0.196 40.541 40.800 -0.106 0.000 0.955 24 D HN 0.065 nan 8.370 nan 0.000 0.505 25 A N 1.160 123.878 122.820 -0.169 0.000 1.933 25 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 25 A C 2.345 179.881 177.584 -0.080 0.000 1.175 25 A CA 0.811 52.765 52.037 -0.137 0.000 0.628 25 A CB -0.661 18.207 19.000 -0.220 0.000 0.814 25 A HN 0.155 nan 8.150 nan 0.000 0.444 26 L N -0.681 120.493 121.223 -0.082 0.000 2.056 26 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 26 L C 2.464 179.327 176.870 -0.012 0.000 1.078 26 L CA 1.082 55.903 54.840 -0.032 0.000 0.749 26 L CB -0.570 41.473 42.059 -0.027 0.000 0.901 26 L HN 0.348 nan 8.230 nan 0.000 0.433 27 I N 0.225 120.779 120.570 -0.027 0.000 2.163 27 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 27 I C 2.748 178.864 176.117 -0.002 0.000 1.085 27 I CA 1.582 62.875 61.300 -0.013 0.000 1.347 27 I CB -0.265 37.721 38.000 -0.024 0.000 1.044 27 I HN 0.253 nan 8.210 nan 0.000 0.408 28 K N 1.238 121.631 120.400 -0.012 0.000 2.057 28 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 28 K C 2.150 178.764 176.600 0.024 0.000 1.050 28 K CA 1.261 57.546 56.287 -0.002 0.000 0.935 28 K CB -0.046 32.444 32.500 -0.018 0.000 0.715 28 K HN 0.226 nan 8.250 nan 0.000 0.439 29 L N 0.867 122.105 121.223 0.024 0.000 2.093 29 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 29 L C 2.463 179.419 176.870 0.143 0.000 1.085 29 L CA 0.976 55.861 54.840 0.074 0.000 0.755 29 L CB -0.298 41.769 42.059 0.013 0.000 0.904 29 L HN 0.239 nan 8.230 nan 0.000 0.435 30 E N 0.420 120.672 120.200 0.087 0.000 2.072 30 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 30 E C 2.144 178.778 176.600 0.055 0.000 0.985 30 E CA 1.033 57.480 56.400 0.079 0.000 0.801 30 E CB -0.063 29.667 29.700 0.050 0.000 0.750 30 E HN 0.444 nan 8.360 nan 0.000 0.452 31 K N 0.527 120.950 120.400 0.039 0.000 2.152 31 K HA -0.083 4.236 4.320 -0.000 0.000 0.206 31 K C 1.900 178.515 176.600 0.025 0.000 1.048 31 K CA 1.110 57.412 56.287 0.024 0.000 0.933 31 K CB -0.057 32.452 32.500 0.015 0.000 0.721 31 K HN 0.012 nan 8.250 nan 0.000 0.447 32 A N 0.030 122.881 122.820 0.052 0.000 2.238 32 A HA 0.165 4.485 4.320 -0.000 0.000 0.208 32 A C 1.247 178.823 177.584 -0.012 0.000 1.177 32 A CA 0.908 52.975 52.037 0.051 0.000 0.804 32 A CB -0.101 18.971 19.000 0.120 0.000 0.823 32 A HN 0.416 nan 8.150 nan 0.000 0.482 33 G N -2.641 106.149 108.800 -0.016 0.000 2.138 33 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.193 33 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.193 33 G C -0.322 174.473 174.900 -0.176 0.000 0.998 33 G CA -0.084 44.947 45.100 -0.115 0.000 0.668 33 G HN 0.344 nan 8.290 nan 0.000 0.516 34 Y N 0.990 121.296 120.300 0.011 0.000 2.342 34 Y HA 0.499 5.049 4.550 0.000 0.000 0.338 34 Y C 0.614 176.539 175.900 0.042 0.000 0.965 34 Y CA -0.920 57.197 58.100 0.030 0.000 1.159 34 Y CB 1.298 39.772 38.460 0.023 0.000 1.157 34 Y HN 0.241 nan 8.280 nan 0.000 0.486 35 E N 3.137 123.453 120.200 0.193 0.000 2.220 35 E HA 0.135 4.485 4.350 -0.000 0.000 0.272 35 E C -0.885 175.837 176.600 0.203 0.000 1.099 35 E CA 0.088 56.581 56.400 0.155 0.000 0.907 35 E CB 0.471 30.238 29.700 0.112 0.000 1.022 35 E HN 0.580 nan 8.360 nan 0.000 0.428 36 T N 3.281 117.930 114.554 0.160 0.000 2.807 36 T HA 0.380 4.730 4.350 -0.000 0.000 0.279 36 T C -0.549 174.227 174.700 0.126 0.000 0.993 36 T CA -0.807 61.377 62.100 0.140 0.000 0.970 36 T CB 1.477 70.398 68.868 0.090 0.000 0.950 36 T HN 0.482 nan 8.240 nan 0.000 0.441 37 S N 1.206 116.987 115.700 0.134 0.000 2.634 37 S HA 0.943 5.413 4.470 -0.000 0.000 0.296 37 S C -0.895 173.778 174.600 0.121 0.000 1.104 37 S CA -1.107 57.173 58.200 0.133 0.000 0.920 37 S CB 1.974 65.279 63.200 0.174 0.000 1.111 37 S HN 1.028 nan 8.310 nan 0.000 0.493 38 A N 0.675 123.595 122.820 0.166 0.000 2.435 38 A HA 0.758 5.078 4.320 -0.000 0.000 0.304 38 A C -1.889 175.865 177.584 0.283 0.000 1.064 38 A CA -0.668 51.517 52.037 0.247 0.000 0.727 38 A CB 1.263 20.446 19.000 0.306 0.000 1.284 38 A HN 1.097 nan 8.150 nan 0.000 0.415 39 Y N 1.630 122.009 120.300 0.131 0.000 2.338 39 Y HA 0.602 5.152 4.550 -0.000 0.000 0.333 39 Y C -0.037 175.727 175.900 -0.227 0.000 0.968 39 Y CA -0.616 57.480 58.100 -0.007 0.000 1.123 39 Y CB 1.554 39.993 38.460 -0.035 0.000 1.165 39 Y HN 0.954 nan 8.280 nan 0.000 0.452 40 A N 4.770 126.983 122.820 -1.012 0.000 2.276 40 A HA 0.478 4.798 4.320 -0.000 0.000 0.300 40 A C 0.199 177.156 177.584 -1.044 0.000 1.235 40 A CA -0.142 51.182 52.037 -1.189 0.000 0.867 40 A CB -0.322 18.160 19.000 -0.864 0.000 1.137 40 A HN 0.837 nan 8.150 nan 0.000 0.527 41 T N 0.473 114.659 114.554 -0.614 0.000 2.900 41 T HA 0.286 4.636 4.350 -0.000 0.000 0.307 41 T C 0.455 175.021 174.700 -0.224 0.000 1.065 41 T CA 0.285 62.233 62.100 -0.254 0.000 1.105 41 T CB 1.190 70.010 68.868 -0.080 0.000 0.979 41 T HN 0.689 nan 8.240 nan 0.000 0.544 42 E N 0.997 121.131 120.200 -0.110 0.000 2.306 42 E HA 0.160 4.510 4.350 -0.000 0.000 0.201 42 E C 0.310 176.890 176.600 -0.033 0.000 0.874 42 E CA -0.015 56.339 56.400 -0.076 0.000 0.972 42 E CB 0.488 30.152 29.700 -0.060 0.000 0.957 42 E HN 0.806 nan 8.360 nan 0.000 0.492 43 K N 0.392 120.788 120.400 -0.007 0.000 2.444 43 K HA 0.423 4.743 4.320 -0.000 0.000 0.252 43 K C -0.341 176.267 176.600 0.013 0.000 0.993 43 K CA -0.901 55.389 56.287 0.004 0.000 0.847 43 K CB 1.526 34.032 32.500 0.010 0.000 1.340 43 K HN -0.223 nan 8.250 nan 0.000 0.446 44 I N 1.477 122.056 120.570 0.014 0.000 2.996 44 I HA -0.142 4.028 4.170 -0.000 0.000 0.311 44 I C 1.409 177.540 176.117 0.024 0.000 1.219 44 I CA 2.031 63.342 61.300 0.019 0.000 1.452 44 I CB -0.878 37.135 38.000 0.021 0.000 1.319 44 I HN 1.164 nan 8.210 nan 0.000 0.564 45 G N 4.689 113.504 108.800 0.024 0.000 2.284 45 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.247 45 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.247 45 G C 0.774 175.691 174.900 0.029 0.000 1.012 45 G CA 0.368 45.482 45.100 0.025 0.000 0.618 45 G HN 0.546 nan 8.290 nan 0.000 0.521 46 D N 0.943 121.372 120.400 0.048 0.000 2.123 46 D HA 0.104 4.744 4.640 -0.000 0.000 0.196 46 D C 2.701 179.045 176.300 0.073 0.000 0.992 46 D CA 1.912 55.967 54.000 0.092 0.000 0.833 46 D CB -0.583 40.312 40.800 0.158 0.000 0.954 46 D HN 0.744 nan 8.370 nan 0.000 0.455 47 A N 0.018 122.873 122.820 0.059 0.000 1.930 47 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 47 A C 2.333 179.899 177.584 -0.029 0.000 1.175 47 A CA 1.880 53.931 52.037 0.023 0.000 0.627 47 A CB -0.759 18.250 19.000 0.016 0.000 0.815 47 A HN 0.207 nan 8.150 nan 0.000 0.443 48 T N 0.669 115.214 114.554 -0.016 0.000 2.746 48 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 48 T C 1.798 176.475 174.700 -0.038 0.000 1.039 48 T CA 1.528 63.616 62.100 -0.019 0.000 1.142 48 T CB -0.388 68.485 68.868 0.007 0.000 0.866 48 T HN 0.390 nan 8.240 nan 0.000 0.444 49 L N 0.639 121.836 121.223 -0.043 0.000 2.056 49 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 49 L C 2.783 179.581 176.870 -0.120 0.000 1.078 49 L CA 1.222 56.028 54.840 -0.057 0.000 0.749 49 L CB -0.508 41.527 42.059 -0.040 0.000 0.901 49 L HN 0.206 nan 8.230 nan 0.000 0.433 50 E N 0.834 120.903 120.200 -0.220 0.000 2.072 50 E HA -0.178 4.171 4.350 -0.000 0.000 0.191 50 E C 2.140 178.619 176.600 -0.202 0.000 0.985 50 E CA 1.484 57.666 56.400 -0.363 0.000 0.801 50 E CB -0.099 29.163 29.700 -0.730 0.000 0.750 50 E HN 0.340 nan 8.360 nan 0.000 0.452 51 A N 0.610 123.346 122.820 -0.141 0.000 1.933 51 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 51 A C 2.064 179.598 177.584 -0.084 0.000 1.175 51 A CA 1.699 53.676 52.037 -0.101 0.000 0.628 51 A CB -0.602 18.349 19.000 -0.083 0.000 0.814 51 A HN 0.368 nan 8.150 nan 0.000 0.444 52 E N -0.361 119.797 120.200 -0.070 0.000 2.058 52 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 52 E C 2.332 178.908 176.600 -0.039 0.000 0.997 52 E CA 1.473 57.841 56.400 -0.054 0.000 0.801 52 E CB -0.192 29.501 29.700 -0.011 0.000 0.746 52 E HN 0.572 nan 8.360 nan 0.000 0.450 53 R N 0.916 121.416 120.500 -0.000 0.000 2.091 53 R HA -0.041 4.299 4.340 -0.000 0.000 0.238 53 R C 1.390 177.740 176.300 0.083 0.000 1.136 53 R CA 0.726 56.874 56.100 0.081 0.000 0.959 53 R CB -0.476 29.835 30.300 0.018 0.000 0.856 53 R HN 0.068 nan 8.270 nan 0.000 0.437 57 E N 1.129 121.363 120.200 0.056 0.000 2.624 57 E HA 0.054 4.404 4.350 -0.000 0.000 0.210 57 E C 0.133 176.538 176.600 -0.325 0.000 0.997 57 E CA -0.299 56.044 56.400 -0.096 0.000 0.999 57 E CB 0.319 29.992 29.700 -0.045 0.000 1.040 57 E HN 0.329 nan 8.360 nan 0.000 0.469 58 N N 1.066 119.672 118.700 -0.156 0.000 2.708 58 N HA -0.239 4.501 4.740 -0.000 0.000 0.255 58 N C -1.637 173.742 175.510 -0.217 0.000 1.046 58 N CA 0.428 53.392 53.050 -0.144 0.000 0.715 58 N CB -1.831 36.582 38.487 -0.122 0.000 0.895 58 N HN 0.083 nan 8.380 nan 0.000 0.545 59 Y N 0.114 120.434 120.300 0.034 0.000 2.334 59 Y HA 0.315 4.865 4.550 0.000 0.000 0.328 59 Y C 1.636 177.578 175.900 0.070 0.000 1.130 59 Y CA -0.696 57.440 58.100 0.059 0.000 1.163 59 Y CB 1.027 39.517 38.460 0.051 0.000 1.207 59 Y HN 0.170 nan 8.280 nan 0.000 0.471 60 D N 1.018 121.592 120.400 0.290 0.000 2.162 60 D HA -0.029 4.611 4.640 -0.000 0.000 0.203 60 D C -0.271 176.193 176.300 0.273 0.000 0.967 60 D CA 1.165 55.317 54.000 0.252 0.000 0.840 60 D CB 0.692 41.663 40.800 0.286 0.000 0.972 60 D HN 0.225 nan 8.370 nan 0.000 0.482 61 V N 1.065 121.147 119.914 0.279 0.000 2.760 61 V HA 0.357 4.477 4.120 -0.000 0.000 0.309 61 V C -1.792 174.336 176.094 0.057 0.000 1.077 61 V CA -0.791 61.624 62.300 0.191 0.000 0.910 61 V CB 2.473 34.403 31.823 0.178 0.000 1.008 61 V HN -0.156 nan 8.190 nan 0.000 0.424 62 L N 6.934 128.172 121.223 0.024 0.000 2.287 62 L HA 0.633 4.973 4.340 -0.000 0.000 0.287 62 L C -0.345 176.507 176.870 -0.029 0.000 1.022 62 L CA 0.083 54.887 54.840 -0.059 0.000 0.814 62 L CB 1.420 43.441 42.059 -0.063 0.000 1.217 62 L HN 0.553 nan 8.230 nan 0.000 0.420 63 I N 4.115 124.651 120.570 -0.056 0.000 2.330 63 I HA 0.495 4.665 4.170 -0.000 0.000 0.289 63 I C 0.120 176.209 176.117 -0.047 0.000 1.001 63 I CA -0.511 60.768 61.300 -0.035 0.000 1.193 63 I CB 1.593 39.568 38.000 -0.042 0.000 1.345 63 I HN 0.672 nan 8.210 nan 0.000 0.461 64 A N 5.758 128.548 122.820 -0.049 0.000 2.260 64 A HA 0.770 5.090 4.320 -0.000 0.000 0.312 64 A C 0.108 177.621 177.584 -0.118 0.000 1.321 64 A CA -0.442 51.553 52.037 -0.070 0.000 0.928 64 A CB 0.485 19.448 19.000 -0.062 0.000 1.158 64 A HN 0.781 nan 8.150 nan 0.000 0.542 65 A N 2.939 125.630 122.820 -0.215 0.000 2.412 65 A HA 0.778 5.098 4.320 -0.000 0.000 0.334 65 A C 0.512 177.943 177.584 -0.256 0.000 1.419 65 A CA 0.291 52.087 52.037 -0.401 0.000 0.930 65 A CB -0.184 18.131 19.000 -1.142 0.000 1.149 65 A HN 2.206 nan 8.150 nan 0.000 0.515 66 G N 0.476 109.194 108.800 -0.137 0.000 2.325 66 G HA2 0.566 4.526 3.960 -0.000 0.000 0.295 66 G HA3 0.566 4.526 3.960 -0.000 0.000 0.295 66 G C 0.063 174.947 174.900 -0.026 0.000 1.274 66 G CA 0.113 45.173 45.100 -0.066 0.000 0.857 66 G HN 1.160 nan 8.290 nan 0.000 0.499 67 G N -1.210 107.586 108.800 -0.007 0.000 2.553 67 G HA2 0.410 4.370 3.960 -0.000 0.000 0.278 67 G HA3 0.410 4.370 3.960 -0.000 0.000 0.278 67 G C 0.501 175.408 174.900 0.010 0.000 1.349 67 G CA 0.554 45.661 45.100 0.011 0.000 1.037 67 G HN 0.447 nan 8.290 nan 0.000 0.508 68 D N -0.298 120.118 120.400 0.026 0.000 2.265 68 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 68 D C 2.379 178.681 176.300 0.003 0.000 0.977 68 D CA 1.341 55.356 54.000 0.025 0.000 0.871 68 D CB -0.147 40.685 40.800 0.053 0.000 0.925 68 D HN 0.403 nan 8.370 nan 0.000 0.485 69 G N 0.541 109.346 108.800 0.008 0.000 2.394 69 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.214 69 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.214 69 G C 1.721 176.617 174.900 -0.007 0.000 1.176 69 G CA 1.140 46.244 45.100 0.007 0.000 0.786 69 G HN 0.185 nan 8.290 nan 0.000 0.533 70 T N 1.854 116.399 114.554 -0.015 0.000 2.684 70 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 70 T C 2.311 176.983 174.700 -0.046 0.000 1.036 70 T CA 0.774 62.858 62.100 -0.027 0.000 1.148 70 T CB -0.228 68.619 68.868 -0.035 0.000 0.863 70 T HN -0.025 nan 8.240 nan 0.000 0.436 71 L N 2.174 123.358 121.223 -0.065 0.000 1.989 71 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 71 L C 2.578 179.366 176.870 -0.137 0.000 1.071 71 L CA 1.765 56.531 54.840 -0.124 0.000 0.749 71 L CB -1.333 40.625 42.059 -0.168 0.000 0.890 71 L HN 0.422 nan 8.230 nan 0.000 0.431 72 N N 0.321 118.968 118.700 -0.087 0.000 2.104 72 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 72 N C 1.612 177.116 175.510 -0.010 0.000 1.024 72 N CA 1.524 54.552 53.050 -0.037 0.000 0.853 72 N CB 0.074 38.573 38.487 0.020 0.000 1.008 72 N HN 0.466 nan 8.380 nan 0.000 0.424 73 E N 0.004 120.197 120.200 -0.011 0.000 2.072 73 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 73 E C 2.108 178.695 176.600 -0.021 0.000 0.985 73 E CA 0.953 57.353 56.400 -0.001 0.000 0.801 73 E CB 0.100 29.799 29.700 -0.001 0.000 0.750 73 E HN 0.181 nan 8.360 nan 0.000 0.452 74 V N 1.015 120.900 119.914 -0.048 0.000 2.295 74 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 74 V C 2.377 178.424 176.094 -0.079 0.000 1.049 74 V CA 1.298 63.559 62.300 -0.066 0.000 1.024 74 V CB -0.336 31.442 31.823 -0.076 0.000 0.648 74 V HN 0.126 nan 8.190 nan 0.000 0.447 75 V N 0.451 120.308 119.914 -0.096 0.000 2.407 75 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 75 V C 2.290 178.313 176.094 -0.119 0.000 1.055 75 V CA 1.998 64.226 62.300 -0.121 0.000 1.049 75 V CB -0.822 30.915 31.823 -0.143 0.000 0.662 75 V HN 0.597 nan 8.190 nan 0.000 0.455 76 N N 0.531 119.220 118.700 -0.018 0.000 2.166 76 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 76 N C 1.860 177.385 175.510 0.025 0.000 1.019 76 N CA 1.596 54.700 53.050 0.091 0.000 0.856 76 N CB -0.183 38.390 38.487 0.144 0.000 0.993 76 N HN 0.557 nan 8.380 nan 0.000 0.426 77 G N 1.157 109.944 108.800 -0.022 0.000 2.511 77 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.217 77 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.217 77 G C 1.526 176.384 174.900 -0.071 0.000 1.133 77 G CA 0.277 45.356 45.100 -0.035 0.000 0.792 77 G HN 0.454 nan 8.290 nan 0.000 0.539 78 I N -2.293 118.214 120.570 -0.105 0.000 4.187 78 I HA 0.578 4.748 4.170 -0.000 0.000 0.326 78 I C 1.220 177.252 176.117 -0.142 0.000 1.302 78 I CA -0.367 60.864 61.300 -0.114 0.000 1.196 78 I CB 0.255 38.194 38.000 -0.101 0.000 1.095 78 I HN 0.011 nan 8.210 nan 0.000 0.411 79 A N 2.191 124.852 122.820 -0.266 0.000 2.565 79 A HA 0.048 4.368 4.320 -0.000 0.000 0.237 79 A C 0.878 178.317 177.584 -0.241 0.000 1.053 79 A CA 0.692 52.482 52.037 -0.412 0.000 0.755 79 A CB -0.360 17.827 19.000 -1.355 0.000 0.980 79 A HN 0.651 nan 8.150 nan 0.000 0.506 80 E N -0.406 119.856 120.200 0.103 0.000 2.971 80 E HA -0.205 4.145 4.350 -0.000 0.000 0.278 80 E C -0.359 176.266 176.600 0.041 0.000 1.009 80 E CA 1.443 57.913 56.400 0.117 0.000 0.862 80 E CB -1.330 28.416 29.700 0.078 0.000 1.436 80 E HN 0.760 nan 8.360 nan 0.000 0.434 81 K N 1.119 121.513 120.400 -0.010 0.000 2.138 81 K HA 0.352 4.672 4.320 -0.000 0.000 0.263 81 K C -2.306 174.265 176.600 -0.050 0.000 0.965 81 K CA -1.874 54.394 56.287 -0.032 0.000 0.868 81 K CB 1.284 33.749 32.500 -0.059 0.000 1.083 81 K HN -0.126 nan 8.250 nan 0.000 0.443 82 P HA 0.066 nan 4.420 nan 0.000 0.271 82 P C -0.928 176.342 177.300 -0.050 0.000 1.218 82 P CA -0.122 62.953 63.100 -0.042 0.000 0.780 82 P CB 0.315 32.002 31.700 -0.021 0.000 0.901 83 N N -0.297 118.371 118.700 -0.054 0.000 2.758 83 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 83 N C -0.498 174.981 175.510 -0.051 0.000 1.076 83 N CA 0.654 53.677 53.050 -0.045 0.000 0.696 83 N CB -1.474 36.997 38.487 -0.028 0.000 0.979 83 N HN 0.479 nan 8.380 nan 0.000 0.550 84 R N 0.397 120.851 120.500 -0.077 0.000 2.522 84 R HA 0.181 4.521 4.340 -0.000 0.000 0.284 84 R C -1.810 174.458 176.300 -0.053 0.000 1.032 84 R CA -0.901 55.151 56.100 -0.080 0.000 1.049 84 R CB 0.134 30.358 30.300 -0.127 0.000 0.956 84 R HN 0.129 nan 8.270 nan 0.000 0.422 85 P HA 0.049 nan 4.420 nan 0.000 0.272 85 P C -0.638 176.646 177.300 -0.028 0.000 1.240 85 P CA -0.307 62.805 63.100 0.020 0.000 0.791 85 P CB 0.582 32.322 31.700 0.068 0.000 0.978 86 K N 0.401 120.788 120.400 -0.021 0.000 2.202 86 K HA 0.315 4.635 4.320 -0.000 0.000 0.264 86 K C -0.268 176.303 176.600 -0.049 0.000 1.010 86 K CA -0.533 55.666 56.287 -0.147 0.000 0.940 86 K CB 0.133 32.399 32.500 -0.390 0.000 0.983 86 K HN 0.243 nan 8.250 nan 0.000 0.475 87 L N 1.183 122.344 121.223 -0.103 0.000 2.295 87 L HA 0.439 4.779 4.340 -0.000 0.000 0.285 87 L C -0.286 176.681 176.870 0.163 0.000 1.035 87 L CA 0.240 55.086 54.840 0.011 0.000 0.806 87 L CB 1.252 43.295 42.059 -0.027 0.000 1.214 87 L HN 0.659 nan 8.230 nan 0.000 0.426 88 G N 4.543 113.466 108.800 0.204 0.000 2.416 88 G HA2 0.579 4.539 3.960 -0.000 0.000 0.324 88 G HA3 0.579 4.539 3.960 -0.000 0.000 0.324 88 G C -1.492 173.476 174.900 0.115 0.000 1.194 88 G CA -0.436 44.806 45.100 0.237 0.000 0.922 88 G HN 0.484 nan 8.290 nan 0.000 0.467 89 V N 3.848 123.840 119.914 0.131 0.000 2.357 89 V HA 0.378 4.498 4.120 -0.000 0.000 0.284 89 V C -0.079 176.054 176.094 0.065 0.000 1.018 89 V CA -0.513 61.848 62.300 0.101 0.000 0.841 89 V CB 1.198 33.129 31.823 0.179 0.000 0.991 89 V HN 0.615 nan 8.190 nan 0.000 0.437 90 I N 7.843 128.421 120.570 0.014 0.000 2.359 90 I HA 0.373 4.543 4.170 -0.000 0.000 0.284 90 I C -2.275 173.836 176.117 -0.009 0.000 1.018 90 I CA -1.800 59.504 61.300 0.006 0.000 1.173 90 I CB 1.856 39.846 38.000 -0.016 0.000 1.326 90 I HN 0.437 nan 8.210 nan 0.000 0.462 94 T N -0.613 113.956 114.554 0.026 0.000 2.746 94 T HA 0.067 4.417 4.350 -0.000 0.000 0.267 94 T C 1.321 176.035 174.700 0.023 0.000 1.039 94 T CA 2.010 64.124 62.100 0.024 0.000 1.142 94 T CB -0.424 68.457 68.868 0.021 0.000 0.866 94 T HN 1.453 nan 8.240 nan 0.000 0.444 95 V N -0.216 119.713 119.914 0.024 0.000 2.680 95 V HA 0.680 4.800 4.120 -0.000 0.000 0.309 95 V C -1.080 175.035 176.094 0.034 0.000 1.052 95 V CA -1.219 61.096 62.300 0.025 0.000 0.908 95 V CB 2.047 33.883 31.823 0.021 0.000 1.001 95 V HN 0.139 nan 8.190 nan 0.000 0.431 96 N N 2.649 121.371 118.700 0.038 0.000 2.750 96 N HA 0.230 4.970 4.740 -0.000 0.000 0.253 96 N C -0.378 175.169 175.510 0.061 0.000 1.408 96 N CA -0.316 52.769 53.050 0.058 0.000 0.780 96 N CB 1.412 39.933 38.487 0.056 0.000 1.191 96 N HN 0.760 nan 8.380 nan 0.000 0.511 97 D N 0.242 120.684 120.400 0.071 0.000 2.144 97 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 97 D C 1.475 177.815 176.300 0.067 0.000 0.978 97 D CA 0.877 54.909 54.000 0.052 0.000 0.833 97 D CB 0.170 41.001 40.800 0.051 0.000 0.961 97 D HN 0.358 nan 8.370 nan 0.000 0.470 98 F N 1.954 121.895 119.950 -0.015 0.000 2.102 98 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 98 F C 2.301 178.080 175.800 -0.035 0.000 1.105 98 F CA 1.852 59.840 58.000 -0.021 0.000 1.239 98 F CB -0.500 38.496 39.000 -0.007 0.000 0.991 98 F HN -0.049 nan 8.300 nan 0.000 0.474 99 G N -0.149 108.704 108.800 0.089 0.000 2.514 99 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.217 99 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.217 99 G C 1.826 176.658 174.900 -0.114 0.000 1.198 99 G CA 1.859 46.956 45.100 -0.005 0.000 0.780 99 G HN 0.542 nan 8.290 nan 0.000 0.565 100 R N 0.460 120.909 120.500 -0.084 0.000 2.127 100 R HA 0.257 4.597 4.340 -0.000 0.000 0.238 100 R C 2.851 178.991 176.300 -0.267 0.000 1.134 100 R CA 2.182 58.212 56.100 -0.116 0.000 0.975 100 R CB -1.334 28.932 30.300 -0.057 0.000 0.865 100 R HN 0.727 nan 8.270 nan 0.000 0.447 101 A N 0.075 122.720 122.820 -0.293 0.000 2.019 101 A HA 0.152 4.472 4.320 -0.000 0.000 0.219 101 A C 2.110 179.382 177.584 -0.520 0.000 1.164 101 A CA 1.343 53.151 52.037 -0.380 0.000 0.644 101 A CB -0.016 18.780 19.000 -0.340 0.000 0.805 101 A HN 0.458 nan 8.150 nan 0.000 0.449 102 L N -1.733 119.188 121.223 -0.504 0.000 2.808 102 L HA 0.185 4.525 4.340 -0.000 0.000 0.246 102 L C -0.074 176.686 176.870 -0.183 0.000 1.153 102 L CA -0.219 54.395 54.840 -0.377 0.000 0.956 102 L CB -0.043 41.797 42.059 -0.364 0.000 1.270 102 L HN 0.526 nan 8.230 nan 0.000 0.528 103 H N -0.465 118.566 119.070 -0.066 0.000 2.839 103 H HA -0.126 4.430 4.556 -0.000 0.000 0.298 103 H C 0.265 175.592 175.328 -0.002 0.000 1.224 103 H CA 0.305 56.340 56.048 -0.023 0.000 1.144 103 H CB -1.578 28.181 29.762 -0.005 0.000 1.372 103 H HN 0.109 nan 8.280 nan 0.000 0.408 104 I N 1.752 122.356 120.570 0.057 0.000 2.533 104 I HA 0.093 4.263 4.170 -0.000 0.000 0.284 104 I C -1.359 174.798 176.117 0.068 0.000 1.109 104 I CA -1.904 59.436 61.300 0.067 0.000 1.412 104 I CB -0.057 37.978 38.000 0.059 0.000 1.396 104 I HN -0.122 nan 8.210 nan 0.000 0.543 105 P HA 0.085 nan 4.420 nan 0.000 0.266 105 P C 0.358 177.689 177.300 0.052 0.000 1.195 105 P CA -0.037 63.097 63.100 0.056 0.000 0.768 105 P CB 0.490 32.219 31.700 0.050 0.000 0.838 106 N N 0.806 119.534 118.700 0.046 0.000 2.383 106 N HA -0.029 4.711 4.740 -0.000 0.000 0.192 106 N C -0.107 175.431 175.510 0.046 0.000 1.141 106 N CA 0.514 53.591 53.050 0.045 0.000 0.851 106 N CB -0.124 38.386 38.487 0.039 0.000 0.976 106 N HN 0.510 nan 8.380 nan 0.000 0.465 107 D N 0.614 121.040 120.400 0.044 0.000 2.232 107 D HA 0.257 4.897 4.640 -0.000 0.000 0.242 107 D C 0.643 176.974 176.300 0.051 0.000 1.093 107 D CA -0.513 53.512 54.000 0.041 0.000 0.845 107 D CB 1.082 41.900 40.800 0.030 0.000 1.124 107 D HN -0.085 nan 8.370 nan 0.000 0.467 111 A N 0.812 123.657 122.820 0.043 0.000 1.930 111 A HA 0.305 4.625 4.320 -0.000 0.000 0.217 111 A C 2.327 179.927 177.584 0.025 0.000 1.175 111 A CA 1.511 53.577 52.037 0.048 0.000 0.627 111 A CB -0.451 18.585 19.000 0.061 0.000 0.815 111 A HN 0.393 nan 8.150 nan 0.000 0.443 112 L N -0.514 120.718 121.223 0.015 0.000 2.093 112 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 112 L C 1.932 178.780 176.870 -0.036 0.000 1.085 112 L CA 1.191 56.019 54.840 -0.021 0.000 0.755 112 L CB -0.552 41.499 42.059 -0.012 0.000 0.904 112 L HN 0.308 nan 8.230 nan 0.000 0.435 113 D N -0.341 120.055 120.400 -0.006 0.000 2.144 113 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 113 D C 2.310 178.614 176.300 0.007 0.000 0.984 113 D CA 1.090 55.091 54.000 0.002 0.000 0.834 113 D CB -0.102 40.709 40.800 0.018 0.000 0.955 113 D HN 0.109 nan 8.370 nan 0.000 0.465 114 V N 1.062 120.989 119.914 0.021 0.000 2.343 114 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 114 V C 2.485 178.569 176.094 -0.018 0.000 1.051 114 V CA 1.097 63.431 62.300 0.057 0.000 1.036 114 V CB -0.314 31.566 31.823 0.094 0.000 0.654 114 V HN 0.153 nan 8.190 nan 0.000 0.451 115 I N -0.379 120.098 120.570 -0.155 0.000 2.113 115 I HA -0.242 3.928 4.170 -0.000 0.000 0.238 115 I C 2.279 178.053 176.117 -0.572 0.000 1.070 115 I CA 1.839 62.803 61.300 -0.560 0.000 1.332 115 I CB -0.380 37.343 38.000 -0.461 0.000 1.044 115 I HN 0.178 nan 8.210 nan 0.000 0.402 116 I N 0.612 121.030 120.570 -0.254 0.000 2.248 116 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 116 I C 2.326 178.409 176.117 -0.057 0.000 1.107 116 I CA 1.620 62.865 61.300 -0.091 0.000 1.373 116 I CB -0.388 37.601 38.000 -0.018 0.000 1.055 116 I HN 0.249 nan 8.210 nan 0.000 0.418 117 E N 0.255 120.434 120.200 -0.034 0.000 2.268 117 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 117 E C 1.653 178.233 176.600 -0.033 0.000 0.995 117 E CA 0.770 57.191 56.400 0.036 0.000 0.836 117 E CB -0.085 29.705 29.700 0.149 0.000 0.763 117 E HN 0.614 nan 8.360 nan 0.000 0.491 118 G N 1.071 109.850 108.800 -0.035 0.000 2.159 118 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 118 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 118 G C -0.129 174.871 174.900 0.168 0.000 0.977 118 G CA 0.075 45.232 45.100 0.095 0.000 0.652 118 G HN 0.333 nan 8.290 nan 0.000 0.531 119 H N 0.979 120.251 119.070 0.336 0.000 2.646 119 H HA 0.559 5.115 4.556 -0.000 0.000 0.325 119 H C 0.551 176.027 175.328 0.247 0.000 1.075 119 H CA 0.789 56.999 56.048 0.270 0.000 1.421 119 H CB 1.511 31.416 29.762 0.239 0.000 1.461 119 H HN 0.573 nan 8.280 nan 0.000 0.525 120 S N 2.157 117.946 115.700 0.149 0.000 2.569 120 S HA 0.585 5.055 4.470 -0.000 0.000 0.280 120 S C -0.451 174.026 174.600 -0.204 0.000 1.111 120 S CA -0.907 57.220 58.200 -0.121 0.000 0.887 120 S CB 2.257 65.212 63.200 -0.409 0.000 1.095 120 S HN 0.502 nan 8.310 nan 0.000 0.476 121 T N 1.346 115.720 114.554 -0.300 0.000 2.908 121 T HA 0.566 4.916 4.350 -0.000 0.000 0.290 121 T C -0.868 173.738 174.700 -0.156 0.000 1.034 121 T CA -1.012 60.925 62.100 -0.271 0.000 1.010 121 T CB 1.279 69.917 68.868 -0.383 0.000 1.068 121 T HN 0.639 nan 8.240 nan 0.000 0.481 122 K N 1.752 122.092 120.400 -0.100 0.000 2.211 122 K HA 0.613 4.933 4.320 -0.000 0.000 0.275 122 K C -0.326 176.249 176.600 -0.040 0.000 1.024 122 K CA -0.751 55.493 56.287 -0.071 0.000 0.887 122 K CB 1.363 33.822 32.500 -0.067 0.000 1.084 122 K HN 0.534 nan 8.250 nan 0.000 0.463 123 V N -0.601 119.308 119.914 -0.009 0.000 2.715 123 V HA 0.408 4.528 4.120 -0.000 0.000 0.310 123 V C -0.426 175.681 176.094 0.021 0.000 1.054 123 V CA -1.149 61.163 62.300 0.019 0.000 0.928 123 V CB 1.704 33.579 31.823 0.086 0.000 1.007 123 V HN 0.557 nan 8.190 nan 0.000 0.437 124 D N 3.418 123.811 120.400 -0.011 0.000 2.399 124 D HA 0.472 5.112 4.640 -0.000 0.000 0.241 124 D C 0.218 176.484 176.300 -0.057 0.000 1.133 124 D CA 0.491 54.455 54.000 -0.061 0.000 0.890 124 D CB 1.451 42.166 40.800 -0.141 0.000 1.201 124 D HN 0.896 nan 8.370 nan 0.000 0.432 125 I N -3.082 117.421 120.570 -0.113 0.000 3.108 125 I HA 0.762 4.932 4.170 -0.000 0.000 0.312 125 I C 0.071 176.026 176.117 -0.270 0.000 1.095 125 I CA -1.269 59.928 61.300 -0.171 0.000 1.000 125 I CB 2.293 40.213 38.000 -0.133 0.000 1.229 125 I HN 0.250 nan 8.210 nan 0.000 0.454 126 G N 1.807 110.346 108.800 -0.435 0.000 2.388 126 G HA2 0.485 4.445 3.960 -0.000 0.000 0.330 126 G HA3 0.485 4.445 3.960 -0.000 0.000 0.330 126 G C -1.229 173.652 174.900 -0.032 0.000 1.142 126 G CA -0.669 44.203 45.100 -0.379 0.000 0.908 126 G HN 0.834 nan 8.290 nan 0.000 0.473 130 N N 0.263 118.829 118.700 -0.224 0.000 2.203 130 N HA 0.174 4.914 4.740 -0.000 0.000 0.207 130 N C -0.003 175.294 175.510 -0.354 0.000 1.130 130 N CA -0.082 52.826 53.050 -0.237 0.000 0.861 130 N CB 1.048 39.456 38.487 -0.132 0.000 1.005 130 N HN 0.276 nan 8.380 nan 0.000 0.507 131 R N -0.817 119.446 120.500 -0.396 0.000 2.893 131 R HA 0.498 4.838 4.340 -0.000 0.000 0.245 131 R C -1.330 174.617 176.300 -0.588 0.000 1.192 131 R CA -0.637 55.234 56.100 -0.383 0.000 1.077 131 R CB 0.617 30.839 30.300 -0.131 0.000 1.253 131 R HN -0.143 nan 8.270 nan 0.000 0.505 132 Y N -0.532 119.828 120.300 0.100 0.000 2.576 132 Y HA 0.608 5.158 4.550 -0.000 0.000 0.346 132 Y C -0.686 175.374 175.900 0.267 0.000 1.018 132 Y CA -0.882 57.300 58.100 0.136 0.000 1.050 132 Y CB 2.048 40.512 38.460 0.007 0.000 1.280 132 Y HN 0.653 nan 8.280 nan 0.000 0.474 133 F N -0.087 119.989 119.950 0.211 0.000 2.662 133 F HA 0.650 5.177 4.527 0.000 0.000 0.312 133 F C -0.377 175.505 175.800 0.137 0.000 1.113 133 F CA -1.498 56.588 58.000 0.144 0.000 0.951 133 F CB 1.027 40.112 39.000 0.143 0.000 1.344 133 F HN 0.410 nan 8.300 nan 0.000 0.462 134 I N -2.323 118.336 120.570 0.148 0.000 4.471 134 I HA 0.404 4.574 4.170 -0.000 0.000 0.326 134 I C 0.211 176.450 176.117 0.202 0.000 1.300 134 I CA 0.103 61.430 61.300 0.045 0.000 1.237 134 I CB 0.350 38.258 38.000 -0.153 0.000 1.195 134 I HN 0.533 nan 8.210 nan 0.000 0.427 135 N N 2.259 121.138 118.700 0.298 0.000 2.765 135 N HA 0.390 5.130 4.740 -0.000 0.000 0.230 135 N C 0.220 175.917 175.510 0.312 0.000 1.022 135 N CA 1.125 54.335 53.050 0.268 0.000 1.106 135 N CB 1.004 39.608 38.487 0.195 0.000 1.527 135 N HN 0.364 nan 8.380 nan 0.000 0.507 136 L N -2.489 118.949 121.223 0.359 0.000 2.653 136 L HA 0.870 5.210 4.340 -0.000 0.000 0.257 136 L C -1.941 174.942 176.870 0.021 0.000 0.969 136 L CA -1.096 53.893 54.840 0.248 0.000 0.869 136 L CB 2.121 44.202 42.059 0.037 0.000 1.439 136 L HN -0.012 nan 8.230 nan 0.000 0.414 137 A N 1.525 124.270 122.820 -0.124 0.000 2.386 137 A HA 1.033 5.353 4.320 -0.000 0.000 0.311 137 A C -0.605 176.924 177.584 -0.092 0.000 1.068 137 A CA -0.001 51.872 52.037 -0.274 0.000 0.743 137 A CB 1.670 20.342 19.000 -0.546 0.000 1.258 137 A HN 1.643 nan 8.150 nan 0.000 0.429 138 A N 0.710 123.450 122.820 -0.133 0.000 2.498 138 A HA 0.948 5.268 4.320 -0.000 0.000 0.298 138 A C -0.172 177.015 177.584 -0.663 0.000 1.075 138 A CA -0.119 51.742 52.037 -0.293 0.000 0.714 138 A CB 1.802 20.852 19.000 0.083 0.000 1.299 138 A HN 2.189 nan 8.150 nan 0.000 0.407 139 G N -0.759 107.217 108.800 -1.374 0.000 2.719 139 G HA2 0.818 4.778 3.960 -0.000 0.000 0.298 139 G HA3 0.818 4.778 3.960 -0.000 0.000 0.298 139 G C -0.385 174.071 174.900 -0.740 0.000 1.411 139 G CA 0.086 44.519 45.100 -1.112 0.000 0.991 139 G HN 1.871 nan 8.290 nan 0.000 0.509 140 G N -0.688 107.930 108.800 -0.305 0.000 2.428 140 G HA2 0.542 4.502 3.960 -0.000 0.000 0.304 140 G HA3 0.542 4.502 3.960 -0.000 0.000 0.304 140 G C -1.835 173.019 174.900 -0.077 0.000 1.303 140 G CA -0.552 44.444 45.100 -0.173 0.000 0.825 140 G HN 0.677 nan 8.290 nan 0.000 0.484 141 Q N 0.148 119.913 119.800 -0.057 0.000 2.310 141 Q HA 0.538 4.878 4.340 -0.000 0.000 0.270 141 Q C -0.577 175.399 176.000 -0.041 0.000 1.025 141 Q CA -0.632 55.155 55.803 -0.028 0.000 0.772 141 Q CB 1.703 30.439 28.738 -0.003 0.000 1.253 141 Q HN 0.519 nan 8.270 nan 0.000 0.450 142 L N 2.392 123.594 121.223 -0.035 0.000 2.456 142 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 142 L C 0.557 177.410 176.870 -0.028 0.000 1.189 142 L CA 0.030 54.848 54.840 -0.037 0.000 0.846 142 L CB 0.604 42.643 42.059 -0.033 0.000 1.111 142 L HN 0.601 nan 8.230 nan 0.000 0.475 143 T N 2.363 116.899 114.554 -0.030 0.000 2.928 143 T HA 0.243 4.593 4.350 -0.000 0.000 0.305 143 T C 0.637 175.327 174.700 -0.017 0.000 1.035 143 T CA 0.328 62.415 62.100 -0.022 0.000 1.145 143 T CB 0.927 69.781 68.868 -0.024 0.000 0.963 143 T HN 0.765 nan 8.240 nan 0.000 0.545 171 P HA -0.029 nan 4.420 nan 0.000 0.228 171 P C 0.056 177.319 177.300 -0.061 0.000 1.151 171 P CA 0.979 64.038 63.100 -0.068 0.000 0.770 171 P CB 0.078 31.753 31.700 -0.041 0.000 0.786 175 A N 2.469 125.284 122.820 -0.008 0.000 2.567 175 A HA 0.350 4.670 4.320 -0.000 0.000 0.240 175 A C -0.376 177.226 177.584 0.030 0.000 1.053 175 A CA 0.251 52.296 52.037 0.013 0.000 0.755 175 A CB 0.196 19.208 19.000 0.021 0.000 0.978 175 A HN 0.301 nan 8.150 nan 0.000 0.507 176 V N 3.137 123.082 119.914 0.052 0.000 2.760 176 V HA 0.240 4.359 4.120 -0.000 0.000 0.309 176 V C -0.474 175.678 176.094 0.096 0.000 1.077 176 V CA -0.773 61.568 62.300 0.068 0.000 0.910 176 V CB 2.099 33.964 31.823 0.070 0.000 1.008 176 V HN 1.024 nan 8.190 nan 0.000 0.424 177 D N 3.678 124.133 120.400 0.091 0.000 2.390 177 D HA 0.525 5.165 4.640 -0.000 0.000 0.249 177 D C -0.764 175.599 176.300 0.106 0.000 1.144 177 D CA 0.520 54.576 54.000 0.094 0.000 0.880 177 D CB 0.549 41.401 40.800 0.086 0.000 1.182 177 D HN 0.412 nan 8.370 nan 0.000 0.451 178 L N 2.975 124.267 121.223 0.114 0.000 2.424 178 L HA 0.582 4.922 4.340 -0.000 0.000 0.258 178 L C -0.490 176.432 176.870 0.086 0.000 0.995 178 L CA -1.237 53.672 54.840 0.114 0.000 0.821 178 L CB 2.291 44.468 42.059 0.196 0.000 1.383 178 L HN 0.430 nan 8.230 nan 0.000 0.410 179 R N 1.382 121.905 120.500 0.040 0.000 2.534 179 R HA 0.822 5.162 4.340 -0.000 0.000 0.301 179 R C -1.440 174.906 176.300 0.076 0.000 0.961 179 R CA -0.586 55.548 56.100 0.057 0.000 0.871 179 R CB 1.726 32.023 30.300 -0.006 0.000 1.170 179 R HN 0.480 nan 8.270 nan 0.000 0.446 180 I N 2.333 123.019 120.570 0.195 0.000 2.439 180 I HA 0.214 4.384 4.170 -0.000 0.000 0.283 180 I C -0.521 175.745 176.117 0.250 0.000 1.023 180 I CA -0.635 60.759 61.300 0.156 0.000 1.100 180 I CB 2.084 40.149 38.000 0.108 0.000 1.238 180 I HN 0.649 nan 8.210 nan 0.000 0.445 181 E N 6.606 126.894 120.200 0.147 0.000 2.130 181 E HA 0.257 4.606 4.350 -0.000 0.000 0.284 181 E C -1.424 175.283 176.600 0.179 0.000 1.018 181 E CA -0.484 55.976 56.400 0.100 0.000 0.817 181 E CB 0.810 30.534 29.700 0.040 0.000 1.078 181 E HN 0.474 nan 8.360 nan 0.000 0.396 182 Y N 2.110 122.448 120.300 0.063 0.000 2.376 182 Y HA 0.381 4.931 4.550 -0.000 0.000 0.326 182 Y C 0.166 176.119 175.900 0.087 0.000 0.970 182 Y CA -1.195 56.954 58.100 0.081 0.000 1.248 182 Y CB 0.669 39.172 38.460 0.072 0.000 1.117 182 Y HN 0.354 nan 8.280 nan 0.000 0.476 183 D N 2.776 123.254 120.400 0.130 0.000 3.845 183 D HA -0.282 4.358 4.640 -0.000 0.000 0.144 183 D C 1.629 177.908 176.300 -0.035 0.000 0.889 183 D CA 2.245 56.285 54.000 0.068 0.000 1.096 183 D CB -1.011 39.859 40.800 0.117 0.000 0.515 183 D HN 0.844 nan 8.370 nan 0.000 0.525 184 G N 0.555 109.311 108.800 -0.072 0.000 2.511 184 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.217 184 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.217 184 G C 0.627 175.421 174.900 -0.177 0.000 1.133 184 G CA 0.674 45.718 45.100 -0.094 0.000 0.792 184 G HN 0.394 nan 8.290 nan 0.000 0.539 185 N N -0.235 118.242 118.700 -0.370 0.000 2.482 185 N HA 0.494 5.234 4.740 -0.000 0.000 0.279 185 N C -1.175 174.041 175.510 -0.489 0.000 1.182 185 N CA -0.338 52.413 53.050 -0.499 0.000 0.969 185 N CB 2.297 40.339 38.487 -0.742 0.000 1.201 185 N HN -0.155 nan 8.380 nan 0.000 0.523 186 V N 1.279 121.048 119.914 -0.241 0.000 2.577 186 V HA 0.332 4.452 4.120 -0.000 0.000 0.303 186 V C -1.022 175.165 176.094 0.156 0.000 1.042 186 V CA -0.859 61.423 62.300 -0.030 0.000 0.872 186 V CB 1.352 33.157 31.823 -0.030 0.000 0.998 186 V HN 0.596 nan 8.190 nan 0.000 0.423 187 F N 4.322 124.374 119.950 0.171 0.000 2.420 187 F HA 0.742 5.268 4.527 -0.000 0.000 0.342 187 F C -0.115 175.731 175.800 0.077 0.000 1.113 187 F CA -0.060 58.033 58.000 0.156 0.000 1.059 187 F CB 1.500 40.613 39.000 0.187 0.000 1.128 187 F HN 0.542 nan 8.300 nan 0.000 0.475 188 Q N 4.731 124.047 119.800 -0.806 0.000 2.295 188 Q HA 0.634 4.974 4.340 -0.000 0.000 0.259 188 Q C -0.860 174.665 176.000 -0.791 0.000 0.966 188 Q CA -0.478 54.957 55.803 -0.614 0.000 0.763 188 Q CB 1.730 30.323 28.738 -0.241 0.000 1.283 188 Q HN 1.143 nan 8.270 nan 0.000 0.445 189 G N 2.209 110.579 108.800 -0.718 0.000 2.315 189 G HA2 0.127 4.087 3.960 -0.000 0.000 0.294 189 G HA3 0.127 4.087 3.960 -0.000 0.000 0.294 189 G C -1.579 173.295 174.900 -0.044 0.000 1.300 189 G CA -0.917 43.945 45.100 -0.396 0.000 0.843 189 G HN 0.478 nan 8.290 nan 0.000 0.527 190 E N -0.417 119.830 120.200 0.078 0.000 2.331 190 E HA 0.569 4.919 4.350 -0.000 0.000 0.272 190 E C 0.181 176.928 176.600 0.244 0.000 1.036 190 E CA 0.131 56.617 56.400 0.144 0.000 0.864 190 E CB 1.633 31.383 29.700 0.083 0.000 1.035 190 E HN 0.887 nan 8.360 nan 0.000 0.408 191 A N 2.696 125.630 122.820 0.190 0.000 2.515 191 A HA 0.397 4.717 4.320 -0.000 0.000 0.298 191 A C -0.015 177.585 177.584 0.028 0.000 1.059 191 A CA -0.655 51.459 52.037 0.127 0.000 0.698 191 A CB 0.847 19.930 19.000 0.138 0.000 1.289 191 A HN 0.675 nan 8.150 nan 0.000 0.404 192 L N 0.606 121.796 121.223 -0.055 0.000 2.354 192 L HA 0.402 4.742 4.340 -0.000 0.000 0.212 192 L C 0.256 177.004 176.870 -0.202 0.000 1.091 192 L CA 0.869 55.636 54.840 -0.122 0.000 0.828 192 L CB 0.212 42.172 42.059 -0.165 0.000 0.973 192 L HN 0.667 nan 8.230 nan 0.000 0.461 193 L N -0.559 120.518 121.223 -0.243 0.000 2.643 193 L HA 0.371 4.711 4.340 -0.000 0.000 0.256 193 L C -1.899 174.770 176.870 -0.335 0.000 0.931 193 L CA -0.877 53.712 54.840 -0.418 0.000 0.895 193 L CB 2.062 43.738 42.059 -0.639 0.000 1.430 193 L HN -0.048 nan 8.230 nan 0.000 0.419 194 F N 1.818 121.518 119.950 -0.417 0.000 2.551 194 F HA 0.829 5.356 4.527 -0.000 0.000 0.316 194 F C -1.844 173.725 175.800 -0.386 0.000 1.089 194 F CA -0.984 56.796 58.000 -0.367 0.000 0.915 194 F CB 1.482 40.327 39.000 -0.258 0.000 1.186 194 F HN 0.203 nan 8.300 nan 0.000 0.456 195 F N 3.591 123.545 119.950 0.007 0.000 2.507 195 F HA 0.602 5.129 4.527 -0.000 0.000 0.325 195 F C -0.747 175.038 175.800 -0.026 0.000 1.116 195 F CA -1.657 56.312 58.000 -0.052 0.000 0.930 195 F CB 2.197 41.188 39.000 -0.017 0.000 1.146 195 F HN 0.448 nan 8.300 nan 0.000 0.447 196 L N 3.670 124.959 121.223 0.110 0.000 2.318 196 L HA 0.585 4.925 4.340 -0.000 0.000 0.277 196 L C 0.297 177.253 176.870 0.143 0.000 1.008 196 L CA -0.616 54.198 54.840 -0.042 0.000 0.846 196 L CB 1.207 42.934 42.059 -0.554 0.000 1.220 196 L HN 0.718 nan 8.230 nan 0.000 0.423 197 G N 2.498 111.425 108.800 0.212 0.000 2.356 197 G HA2 0.579 4.539 3.960 -0.000 0.000 0.322 197 G HA3 0.579 4.539 3.960 -0.000 0.000 0.322 197 G C 0.368 175.457 174.900 0.315 0.000 1.125 197 G CA -0.373 44.851 45.100 0.207 0.000 0.885 197 G HN 0.561 nan 8.290 nan 0.000 0.467 198 L N 1.185 122.576 121.223 0.280 0.000 2.276 198 L HA 0.223 4.563 4.340 -0.000 0.000 0.194 198 L C 2.006 178.942 176.870 0.109 0.000 1.099 198 L CA 0.724 55.677 54.840 0.189 0.000 0.800 198 L CB -0.316 41.828 42.059 0.141 0.000 0.994 198 L HN 0.639 nan 8.230 nan 0.000 0.475 199 T N -1.652 112.964 114.554 0.103 0.000 2.902 199 T HA 0.264 4.614 4.350 -0.000 0.000 0.280 199 T C 0.009 174.713 174.700 0.007 0.000 0.992 199 T CA -0.632 61.490 62.100 0.036 0.000 1.015 199 T CB 1.239 70.128 68.868 0.035 0.000 1.044 199 T HN 0.308 nan 8.240 nan 0.000 0.520 200 N N -0.308 118.371 118.700 -0.035 0.000 2.622 200 N HA 0.226 4.966 4.740 -0.000 0.000 0.304 200 N C -0.690 174.775 175.510 -0.075 0.000 1.844 200 N CA -0.642 52.370 53.050 -0.064 0.000 0.886 200 N CB 0.317 38.763 38.487 -0.069 0.000 1.366 200 N HN 0.777 nan 8.380 nan 0.000 0.491 208 L N 0.122 121.294 121.223 -0.084 0.000 2.789 208 L HA 0.857 5.197 4.340 -0.000 0.000 0.254 208 L C -1.037 175.804 176.870 -0.048 0.000 0.952 208 L CA -0.636 54.168 54.840 -0.060 0.000 0.942 208 L CB 0.435 42.464 42.059 -0.050 0.000 1.502 208 L HN 1.301 nan 8.230 nan 0.000 0.425 209 V N 2.053 121.878 119.914 -0.149 0.000 2.850 209 V HA 0.740 4.860 4.120 -0.000 0.000 0.315 209 V C -1.420 174.571 176.094 -0.171 0.000 1.064 209 V CA -0.798 61.333 62.300 -0.282 0.000 0.979 209 V CB 2.441 33.917 31.823 -0.578 0.000 1.039 209 V HN 1.019 nan 8.190 nan 0.000 0.452 210 P HA 0.008 nan 4.420 nan 0.000 0.222 210 P C 0.096 177.381 177.300 -0.025 0.000 1.153 210 P CA 0.789 63.846 63.100 -0.072 0.000 0.798 210 P CB 0.128 31.796 31.700 -0.054 0.000 0.796 211 D N -1.541 118.863 120.400 0.007 0.000 2.720 211 D HA 0.272 4.912 4.640 -0.000 0.000 0.285 211 D C -0.122 176.220 176.300 0.069 0.000 1.359 211 D CA -0.728 53.301 54.000 0.048 0.000 0.818 211 D CB -0.420 40.426 40.800 0.076 0.000 1.108 211 D HN -0.049 nan 8.370 nan 0.000 0.474 212 A N 0.463 123.309 122.820 0.044 0.000 2.363 212 A HA 0.544 4.864 4.320 -0.000 0.000 0.270 212 A C 0.014 177.629 177.584 0.053 0.000 1.121 212 A CA -0.341 51.736 52.037 0.066 0.000 0.800 212 A CB 0.729 19.748 19.000 0.033 0.000 1.052 212 A HN 0.066 nan 8.150 nan 0.000 0.493 213 K N 1.416 121.860 120.400 0.074 0.000 2.203 213 K HA 0.572 4.892 4.320 -0.000 0.000 0.251 213 K C 0.498 177.123 176.600 0.041 0.000 0.944 213 K CA -0.382 55.938 56.287 0.055 0.000 0.829 213 K CB 1.447 33.989 32.500 0.071 0.000 1.125 213 K HN 0.560 nan 8.250 nan 0.000 0.430 214 L N 0.929 122.159 121.223 0.012 0.000 2.492 214 L HA 0.074 4.414 4.340 -0.000 0.000 0.223 214 L C 0.491 177.357 176.870 -0.007 0.000 1.132 214 L CA 0.650 55.487 54.840 -0.005 0.000 0.850 214 L CB 0.048 42.082 42.059 -0.042 0.000 0.966 214 L HN 0.625 nan 8.230 nan 0.000 0.454 215 D N -0.479 119.925 120.400 0.006 0.000 2.392 215 D HA -0.087 4.553 4.640 -0.000 0.000 0.206 215 D C 1.487 177.782 176.300 -0.007 0.000 1.046 215 D CA 0.471 54.471 54.000 -0.000 0.000 0.865 215 D CB 0.297 41.107 40.800 0.017 0.000 0.969 215 D HN 0.337 nan 8.370 nan 0.000 0.509 216 D N -0.968 119.442 120.400 0.017 0.000 2.348 216 D HA 0.094 4.734 4.640 -0.000 0.000 0.211 216 D C 1.596 177.826 176.300 -0.117 0.000 0.998 216 D CA 0.883 54.908 54.000 0.041 0.000 0.873 216 D CB -0.195 40.725 40.800 0.200 0.000 0.925 216 D HN 0.151 nan 8.370 nan 0.000 0.524 217 G N -0.523 108.167 108.800 -0.184 0.000 2.157 217 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 217 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 217 G C -0.377 174.211 174.900 -0.520 0.000 0.979 217 G CA 0.158 45.041 45.100 -0.360 0.000 0.650 217 G HN 0.428 nan 8.290 nan 0.000 0.529 218 Y N -0.494 119.739 120.300 -0.111 0.000 2.352 218 Y HA 0.659 5.209 4.550 -0.000 0.000 0.339 218 Y C 0.683 176.543 175.900 -0.066 0.000 0.992 218 Y CA -1.366 56.695 58.100 -0.066 0.000 1.100 218 Y CB 0.911 39.387 38.460 0.028 0.000 1.192 218 Y HN 0.041 nan 8.280 nan 0.000 0.458 219 F N 0.971 121.056 119.950 0.226 0.000 2.506 219 F HA 0.115 4.642 4.527 -0.000 0.000 0.351 219 F C 0.959 176.881 175.800 0.203 0.000 1.136 219 F CA -0.222 57.883 58.000 0.176 0.000 1.298 219 F CB 0.507 39.594 39.000 0.144 0.000 1.145 219 F HN 0.326 nan 8.300 nan 0.000 0.593 220 T N 4.835 119.630 114.554 0.403 0.000 2.727 220 T HA 0.302 4.652 4.350 -0.000 0.000 0.295 220 T C -0.517 174.357 174.700 0.290 0.000 0.915 220 T CA -0.295 62.015 62.100 0.350 0.000 1.066 220 T CB 0.111 69.103 68.868 0.206 0.000 0.891 220 T HN 0.328 nan 8.240 nan 0.000 0.516 221 L N 6.790 128.178 121.223 0.276 0.000 2.262 221 L HA 0.508 4.848 4.340 -0.000 0.000 0.288 221 L C -0.938 176.025 176.870 0.155 0.000 1.035 221 L CA -0.445 54.469 54.840 0.123 0.000 0.820 221 L CB 0.216 42.245 42.059 -0.050 0.000 1.204 221 L HN 0.448 nan 8.230 nan 0.000 0.424 222 I N 6.750 127.419 120.570 0.164 0.000 2.404 222 I HA 0.392 4.562 4.170 -0.000 0.000 0.293 222 I C -0.274 175.857 176.117 0.022 0.000 0.992 222 I CA -0.415 60.981 61.300 0.160 0.000 1.149 222 I CB 1.538 39.726 38.000 0.313 0.000 1.315 222 I HN 0.550 nan 8.210 nan 0.000 0.446 223 I N 6.151 126.676 120.570 -0.075 0.000 2.439 223 I HA 0.315 4.485 4.170 -0.000 0.000 0.285 223 I C -0.351 175.671 176.117 -0.159 0.000 1.021 223 I CA -0.787 60.386 61.300 -0.212 0.000 1.091 223 I CB 2.197 39.889 38.000 -0.515 0.000 1.242 223 I HN 0.125 nan 8.210 nan 0.000 0.439 224 V N 6.323 126.133 119.914 -0.174 0.000 2.385 224 V HA 0.216 4.336 4.120 -0.000 0.000 0.269 224 V C 0.407 176.434 176.094 -0.111 0.000 1.043 224 V CA -0.629 61.587 62.300 -0.140 0.000 0.906 224 V CB 0.680 32.349 31.823 -0.258 0.000 0.995 224 V HN 0.690 nan 8.190 nan 0.000 0.467 225 E N 3.409 123.590 120.200 -0.032 0.000 2.392 225 E HA 0.162 4.512 4.350 -0.000 0.000 0.259 225 E C 0.230 176.851 176.600 0.036 0.000 1.108 225 E CA -0.649 55.785 56.400 0.057 0.000 0.916 225 E CB 0.865 30.649 29.700 0.139 0.000 0.989 225 E HN 0.511 nan 8.360 nan 0.000 0.432 226 K N 1.801 122.241 120.400 0.067 0.000 2.491 226 K HA -0.041 4.279 4.320 -0.000 0.000 0.279 226 K C -0.962 175.662 176.600 0.041 0.000 1.026 226 K CA 0.397 56.709 56.287 0.040 0.000 1.070 226 K CB 0.134 32.668 32.500 0.057 0.000 0.887 226 K HN 0.569 nan 8.250 nan 0.000 0.481 227 S N 2.459 118.169 115.700 0.017 0.000 2.564 227 S HA 0.302 4.771 4.470 -0.000 0.000 0.274 227 S C -0.753 173.860 174.600 0.021 0.000 1.124 227 S CA -1.231 56.987 58.200 0.030 0.000 0.869 227 S CB 1.069 64.279 63.200 0.017 0.000 1.105 227 S HN 0.808 nan 8.310 nan 0.000 0.472 228 N N 0.859 119.582 118.700 0.039 0.000 2.327 228 N HA 0.287 5.027 4.740 -0.000 0.000 0.257 228 N C 0.907 176.433 175.510 0.026 0.000 1.281 228 N CA -0.819 52.250 53.050 0.031 0.000 0.942 228 N CB -0.225 38.285 38.487 0.040 0.000 1.199 228 N HN 0.583 nan 8.380 nan 0.000 0.532 229 L N -1.423 119.814 121.223 0.022 0.000 2.079 229 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 229 L C 2.404 179.293 176.870 0.032 0.000 1.081 229 L CA 1.745 56.596 54.840 0.018 0.000 0.752 229 L CB -0.790 41.277 42.059 0.014 0.000 0.896 229 L HN 0.792 nan 8.230 nan 0.000 0.433 230 A N 0.002 122.850 122.820 0.047 0.000 1.898 230 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 230 A C 2.167 179.823 177.584 0.119 0.000 1.181 230 A CA 1.424 53.502 52.037 0.069 0.000 0.620 230 A CB -0.379 18.660 19.000 0.065 0.000 0.819 230 A HN 0.430 nan 8.150 nan 0.000 0.442 231 E N -0.634 119.644 120.200 0.129 0.000 2.153 231 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 231 E C 1.889 178.486 176.600 -0.005 0.000 0.988 231 E CA 1.065 57.557 56.400 0.153 0.000 0.811 231 E CB -0.236 29.560 29.700 0.159 0.000 0.746 231 E HN 0.523 nan 8.360 nan 0.000 0.466 232 L N 0.704 121.926 121.223 -0.002 0.000 1.994 232 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 232 L C 2.260 179.138 176.870 0.013 0.000 1.071 232 L CA 2.288 57.110 54.840 -0.029 0.000 0.745 232 L CB -0.967 41.077 42.059 -0.025 0.000 0.892 232 L HN 0.096 nan 8.230 nan 0.000 0.431 233 G N -1.825 107.003 108.800 0.047 0.000 2.476 233 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.218 233 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.218 233 G C 1.632 176.609 174.900 0.129 0.000 1.164 233 G CA 1.224 46.365 45.100 0.068 0.000 0.768 233 G HN 0.677 nan 8.290 nan 0.000 0.560 234 H N -0.094 118.995 119.070 0.031 0.000 2.321 234 H HA 0.079 4.635 4.556 -0.000 0.000 0.300 234 H C 1.464 176.821 175.328 0.049 0.000 1.087 234 H CA 0.143 56.234 56.048 0.071 0.000 1.319 234 H CB -0.046 29.814 29.762 0.163 0.000 1.379 234 H HN 0.258 nan 8.280 nan 0.000 0.501 238 L N 1.897 123.210 121.223 0.150 0.000 2.027 238 L HA 0.275 4.615 4.340 -0.000 0.000 0.206 238 L C 3.291 180.220 176.870 0.098 0.000 1.074 238 L CA 1.637 56.542 54.840 0.107 0.000 0.745 238 L CB -0.772 41.336 42.059 0.080 0.000 0.898 238 L HN 0.484 nan 8.230 nan 0.000 0.433 239 A N 0.642 123.545 122.820 0.139 0.000 1.903 239 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 239 A C 2.483 180.116 177.584 0.082 0.000 1.191 239 A CA 2.463 54.575 52.037 0.126 0.000 0.638 239 A CB -0.983 18.041 19.000 0.041 0.000 0.823 239 A HN 0.552 nan 8.150 nan 0.000 0.451 240 S N 0.024 115.765 115.700 0.070 0.000 2.500 240 S HA -0.145 4.325 4.470 -0.000 0.000 0.239 240 S C 1.250 175.870 174.600 0.033 0.000 0.989 240 S CA 1.080 59.308 58.200 0.046 0.000 0.951 240 S CB -0.322 62.908 63.200 0.050 0.000 0.759 240 S HN 0.776 nan 8.310 nan 0.000 0.523 241 R N -0.375 120.146 120.500 0.035 0.000 2.698 241 R HA 0.460 4.800 4.340 -0.000 0.000 0.422 241 R C 0.801 177.095 176.300 -0.011 0.000 1.073 241 R CA -0.110 55.998 56.100 0.013 0.000 1.054 241 R CB -0.676 29.633 30.300 0.015 0.000 1.373 241 R HN 0.326 nan 8.270 nan 0.000 0.593 242 G N 1.364 110.164 108.800 -0.001 0.000 2.305 242 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.287 242 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.287 242 G C 0.147 174.889 174.900 -0.264 0.000 1.036 242 G CA 0.720 45.775 45.100 -0.075 0.000 0.887 242 G HN 0.618 nan 8.290 nan 0.000 0.505 243 E N -0.794 119.259 120.200 -0.244 0.000 2.714 243 E HA 0.067 4.417 4.350 -0.000 0.000 0.219 243 E C 1.845 178.282 176.600 -0.271 0.000 0.979 243 E CA 0.038 56.285 56.400 -0.255 0.000 1.092 243 E CB 0.107 29.755 29.700 -0.087 0.000 1.049 243 E HN 0.808 nan 8.360 nan 0.000 0.487 244 H N -0.309 118.699 119.070 -0.103 0.000 2.319 244 H HA -0.104 4.452 4.556 -0.000 0.000 0.297 244 H C 1.716 177.040 175.328 -0.006 0.000 1.097 244 H CA 1.358 57.359 56.048 -0.080 0.000 1.285 244 H CB -0.819 28.776 29.762 -0.278 0.000 1.368 244 H HN -0.073 nan 8.280 nan 0.000 0.495 245 T N 1.107 115.542 114.554 -0.198 0.000 2.918 245 T HA -0.091 4.259 4.350 -0.000 0.000 0.271 245 T C 1.749 176.454 174.700 0.009 0.000 1.104 245 T CA 1.200 63.279 62.100 -0.035 0.000 1.114 245 T CB -0.136 68.657 68.868 -0.124 0.000 0.855 245 T HN 0.454 nan 8.240 nan 0.000 0.518 246 K N -0.096 120.285 120.400 -0.031 0.000 2.365 246 K HA 0.014 4.334 4.320 -0.000 0.000 0.197 246 K C 0.892 177.494 176.600 0.003 0.000 1.042 246 K CA 0.138 56.417 56.287 -0.013 0.000 0.987 246 K CB 0.039 32.519 32.500 -0.034 0.000 0.779 246 K HN 0.422 nan 8.250 nan 0.000 0.484 247 H N 2.376 121.409 119.070 -0.061 0.000 2.803 247 H HA 0.028 4.584 4.556 -0.000 0.000 0.330 247 H C -1.738 173.583 175.328 -0.012 0.000 1.057 247 H CA -1.489 54.510 56.048 -0.082 0.000 1.458 247 H CB 1.508 31.204 29.762 -0.109 0.000 1.470 247 H HN -0.081 nan 8.280 nan 0.000 0.560 248 P HA -0.125 nan 4.420 nan 0.000 0.220 248 P C 0.829 178.203 177.300 0.123 0.000 1.148 248 P CA 1.046 64.130 63.100 -0.027 0.000 0.803 248 P CB 0.438 32.075 31.700 -0.105 0.000 0.782 249 K N -0.278 120.313 120.400 0.318 0.000 2.525 249 K HA 0.114 4.434 4.320 -0.000 0.000 0.192 249 K C 0.416 177.122 176.600 0.177 0.000 1.029 249 K CA 0.200 56.645 56.287 0.263 0.000 1.029 249 K CB 0.098 32.767 32.500 0.283 0.000 0.814 249 K HN 0.128 nan 8.250 nan 0.000 0.503 250 V N 2.808 122.847 119.914 0.208 0.000 2.333 250 V HA 0.281 4.401 4.120 -0.000 0.000 0.274 250 V C 0.178 176.351 176.094 0.132 0.000 1.028 250 V CA -0.608 61.791 62.300 0.165 0.000 0.851 250 V CB 1.032 32.995 31.823 0.233 0.000 1.000 250 V HN 0.021 nan 8.190 nan 0.000 0.456 251 I N 5.621 126.235 120.570 0.072 0.000 2.353 251 I HA 0.357 4.527 4.170 -0.000 0.000 0.293 251 I C -0.816 175.370 176.117 0.115 0.000 0.992 251 I CA -0.534 60.794 61.300 0.046 0.000 1.268 251 I CB 1.072 39.031 38.000 -0.068 0.000 1.387 251 I HN 0.596 nan 8.210 nan 0.000 0.478 252 Y N 6.856 127.140 120.300 -0.026 0.000 2.326 252 Y HA 0.525 5.074 4.550 -0.000 0.000 0.329 252 Y C -0.921 174.948 175.900 -0.052 0.000 0.973 252 Y CA -0.941 57.144 58.100 -0.025 0.000 1.162 252 Y CB 0.898 39.364 38.460 0.011 0.000 1.147 252 Y HN 0.484 nan 8.280 nan 0.000 0.456 253 E N 4.422 124.472 120.200 -0.251 0.000 2.369 253 E HA 0.419 4.769 4.350 -0.000 0.000 0.270 253 E C -1.346 175.094 176.600 -0.267 0.000 0.909 253 E CA -1.030 55.139 56.400 -0.385 0.000 0.775 253 E CB 2.564 32.065 29.700 -0.332 0.000 1.270 253 E HN 0.612 nan 8.360 nan 0.000 0.445 254 K N 0.633 120.885 120.400 -0.248 0.000 2.206 254 K HA 0.787 5.107 4.320 -0.000 0.000 0.264 254 K C -0.885 175.775 176.600 0.102 0.000 0.967 254 K CA -0.604 55.635 56.287 -0.080 0.000 0.844 254 K CB 1.896 34.171 32.500 -0.375 0.000 1.099 254 K HN 0.515 nan 8.250 nan 0.000 0.441 255 A N 2.377 125.419 122.820 0.370 0.000 2.574 255 A HA 0.324 4.644 4.320 -0.000 0.000 0.297 255 A C -0.207 177.675 177.584 0.496 0.000 1.062 255 A CA -0.759 51.559 52.037 0.469 0.000 0.686 255 A CB 1.325 20.580 19.000 0.424 0.000 1.285 255 A HN 0.757 nan 8.150 nan 0.000 0.403 256 K N 0.423 121.032 120.400 0.349 0.000 2.166 256 K HA 0.341 4.661 4.320 -0.000 0.000 0.201 256 K C 0.631 177.390 176.600 0.264 0.000 1.052 256 K CA 1.356 57.725 56.287 0.136 0.000 0.969 256 K CB 0.371 32.860 32.500 -0.018 0.000 0.761 256 K HN 0.762 nan 8.250 nan 0.000 0.459 257 A N 1.653 124.648 122.820 0.293 0.000 2.335 257 A HA 0.616 4.936 4.320 -0.000 0.000 0.304 257 A C -0.949 176.812 177.584 0.296 0.000 1.118 257 A CA -0.611 51.601 52.037 0.292 0.000 0.757 257 A CB 0.644 19.751 19.000 0.178 0.000 1.188 257 A HN 0.131 nan 8.150 nan 0.000 0.460 258 I N 2.517 123.277 120.570 0.316 0.000 2.468 258 I HA 0.262 4.432 4.170 -0.000 0.000 0.285 258 I C -0.641 175.626 176.117 0.250 0.000 1.039 258 I CA -0.265 61.180 61.300 0.240 0.000 1.074 258 I CB 2.110 40.168 38.000 0.097 0.000 1.228 258 I HN 0.712 nan 8.210 nan 0.000 0.436 259 N N 7.563 126.356 118.700 0.155 0.000 2.417 259 N HA 0.652 5.392 4.740 -0.000 0.000 0.274 259 N C -1.125 174.405 175.510 0.033 0.000 0.987 259 N CA -0.626 52.480 53.050 0.094 0.000 0.912 259 N CB 2.048 40.564 38.487 0.047 0.000 1.177 259 N HN 0.375 nan 8.380 nan 0.000 0.490 260 I N 1.478 122.048 120.570 0.001 0.000 2.465 260 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 260 I C -0.304 175.756 176.117 -0.094 0.000 1.014 260 I CA -0.675 60.567 61.300 -0.096 0.000 1.093 260 I CB 1.709 39.559 38.000 -0.250 0.000 1.267 260 I HN 0.500 nan 8.210 nan 0.000 0.431 261 S N 3.284 118.917 115.700 -0.112 0.000 2.550 261 S HA 0.857 5.327 4.470 -0.000 0.000 0.270 261 S C -0.707 173.795 174.600 -0.163 0.000 1.145 261 S CA -0.704 57.408 58.200 -0.146 0.000 0.852 261 S CB 2.124 65.211 63.200 -0.188 0.000 1.119 261 S HN 0.785 nan 8.310 nan 0.000 0.465 262 S N 0.169 115.748 115.700 -0.201 0.000 2.625 262 S HA 0.717 5.187 4.470 -0.000 0.000 0.271 262 S C -0.684 173.734 174.600 -0.303 0.000 1.161 262 S CA -0.888 57.191 58.200 -0.202 0.000 0.820 262 S CB 0.257 63.445 63.200 -0.020 0.000 1.137 262 S HN 0.518 nan 8.310 nan 0.000 0.470 263 F N 1.163 121.124 119.950 0.017 0.000 2.619 263 F HA 0.269 4.796 4.527 -0.000 0.000 0.293 263 F C 1.842 177.652 175.800 0.016 0.000 1.119 263 F CA 0.679 58.687 58.000 0.013 0.000 1.445 263 F CB 0.121 39.125 39.000 0.007 0.000 1.119 263 F HN 0.749 nan 8.300 nan 0.000 0.573 264 T N 0.404 115.055 114.554 0.162 0.000 2.934 264 T HA 0.171 4.521 4.350 -0.000 0.000 0.283 264 T C -0.461 174.280 174.700 0.069 0.000 1.005 264 T CA -1.013 61.150 62.100 0.104 0.000 1.041 264 T CB 0.737 69.660 68.868 0.091 0.000 1.042 264 T HN 0.197 nan 8.240 nan 0.000 0.505 265 D N 4.276 124.712 120.400 0.060 0.000 2.264 265 D HA 0.251 4.891 4.640 -0.000 0.000 0.250 265 D C -0.412 175.923 176.300 0.058 0.000 1.113 265 D CA -0.426 53.606 54.000 0.053 0.000 0.871 265 D CB 0.783 41.612 40.800 0.049 0.000 1.167 265 D HN 0.419 nan 8.370 nan 0.000 0.447 266 L N 0.929 122.192 121.223 0.067 0.000 2.334 266 L HA 0.448 4.788 4.340 -0.000 0.000 0.276 266 L C 0.849 177.768 176.870 0.082 0.000 1.014 266 L CA -0.926 53.959 54.840 0.076 0.000 0.815 266 L CB 1.653 43.784 42.059 0.119 0.000 1.268 266 L HN 0.633 nan 8.230 nan 0.000 0.428 267 Q N 2.560 122.407 119.800 0.078 0.000 2.293 267 Q HA 0.549 4.889 4.340 -0.000 0.000 0.251 267 Q C -1.162 174.855 176.000 0.028 0.000 0.930 267 Q CA -0.407 55.475 55.803 0.131 0.000 0.893 267 Q CB 1.466 30.302 28.738 0.164 0.000 1.215 267 Q HN 0.412 nan 8.270 nan 0.000 0.425 268 L N 2.588 123.787 121.223 -0.039 0.000 2.341 268 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 268 L C -0.247 176.535 176.870 -0.146 0.000 1.005 268 L CA -0.821 53.952 54.840 -0.112 0.000 0.818 268 L CB 2.170 44.161 42.059 -0.114 0.000 1.259 268 L HN 0.922 nan 8.230 nan 0.000 0.418 269 N N 3.083 121.715 118.700 -0.113 0.000 2.408 269 N HA 0.462 5.202 4.740 -0.000 0.000 0.280 269 N C -1.661 173.779 175.510 -0.116 0.000 1.002 269 N CA -0.206 52.799 53.050 -0.076 0.000 0.907 269 N CB 1.812 40.283 38.487 -0.027 0.000 1.161 269 N HN 0.296 nan 8.380 nan 0.000 0.488 270 V N 3.318 123.162 119.914 -0.116 0.000 2.407 270 V HA 0.196 4.316 4.120 -0.000 0.000 0.291 270 V C -0.435 175.635 176.094 -0.041 0.000 1.018 270 V CA -0.691 61.517 62.300 -0.152 0.000 0.842 270 V CB 1.325 33.035 31.823 -0.188 0.000 0.996 270 V HN 0.715 nan 8.190 nan 0.000 0.426 271 D N 4.469 124.875 120.400 0.009 0.000 2.686 271 D HA -0.193 4.447 4.640 -0.000 0.000 0.235 271 D C 1.352 177.678 176.300 0.044 0.000 1.160 271 D CA 1.904 55.950 54.000 0.075 0.000 0.645 271 D CB -1.015 39.858 40.800 0.122 0.000 1.039 271 D HN 1.418 nan 8.370 nan 0.000 0.423 272 G N -1.231 107.584 108.800 0.026 0.000 2.179 272 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 272 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 272 G C 0.077 174.997 174.900 0.034 0.000 0.977 272 G CA 0.558 45.674 45.100 0.027 0.000 0.641 272 G HN 0.429 nan 8.290 nan 0.000 0.533 273 E N -1.137 119.083 120.200 0.033 0.000 2.336 273 E HA 0.449 4.799 4.350 -0.000 0.000 0.267 273 E C -0.655 175.987 176.600 0.069 0.000 0.906 273 E CA -1.209 55.225 56.400 0.058 0.000 0.781 273 E CB 1.295 31.027 29.700 0.053 0.000 1.261 273 E HN 0.185 nan 8.360 nan 0.000 0.436 274 Y N 0.593 120.884 120.300 -0.016 0.000 2.721 274 Y HA 0.224 4.774 4.550 -0.000 0.000 0.329 274 Y C 0.924 176.812 175.900 -0.021 0.000 1.211 274 Y CA 0.807 58.894 58.100 -0.021 0.000 1.512 274 Y CB 0.487 38.936 38.460 -0.017 0.000 1.249 274 Y HN 0.535 nan 8.280 nan 0.000 0.549 275 G N 3.949 112.391 108.800 -0.597 0.000 4.637 275 G HA2 0.478 4.438 3.960 -0.000 0.000 0.294 275 G HA3 0.478 4.438 3.960 -0.000 0.000 0.294 275 G C 0.463 175.002 174.900 -0.601 0.000 1.215 275 G CA 0.168 44.990 45.100 -0.463 0.000 0.943 275 G HN 1.370 nan 8.290 nan 0.000 0.572 276 G N 0.856 108.979 108.800 -1.129 0.000 2.498 276 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.245 276 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.245 276 G C 0.024 174.676 174.900 -0.414 0.000 1.204 276 G CA 0.247 44.961 45.100 -0.643 0.000 0.933 276 G HN 1.178 nan 8.290 nan 0.000 0.574 277 K N -1.278 119.026 120.400 -0.160 0.000 2.507 277 K HA 0.756 5.076 4.320 -0.000 0.000 0.284 277 K C -0.272 176.306 176.600 -0.037 0.000 1.038 277 K CA -1.155 55.105 56.287 -0.046 0.000 0.903 277 K CB 1.120 33.639 32.500 0.033 0.000 1.531 277 K HN 0.596 nan 8.250 nan 0.000 0.430 278 L N 1.411 122.636 121.223 0.003 0.000 2.475 278 L HA 0.321 4.661 4.340 -0.000 0.000 0.253 278 L C -1.625 175.218 176.870 -0.045 0.000 1.198 278 L CA -1.898 52.932 54.840 -0.015 0.000 0.814 278 L CB 0.036 42.101 42.059 0.010 0.000 1.134 278 L HN 0.614 nan 8.230 nan 0.000 0.478 279 P HA 0.244 nan 4.420 nan 0.000 0.272 279 P C -1.366 175.865 177.300 -0.116 0.000 1.230 279 P CA -0.375 62.672 63.100 -0.088 0.000 0.788 279 P CB 0.953 32.594 31.700 -0.099 0.000 0.949 280 A N 1.919 124.659 122.820 -0.133 0.000 2.398 280 A HA 0.536 4.856 4.320 -0.000 0.000 0.301 280 A C -0.851 176.539 177.584 -0.324 0.000 1.041 280 A CA -0.694 51.162 52.037 -0.302 0.000 0.711 280 A CB 0.883 19.665 19.000 -0.364 0.000 1.240 280 A HN 0.504 nan 8.150 nan 0.000 0.420 281 N N 1.233 119.689 118.700 -0.406 0.000 2.417 281 N HA 0.642 5.382 4.740 -0.000 0.000 0.274 281 N C -1.593 173.721 175.510 -0.328 0.000 0.987 281 N CA 0.061 52.974 53.050 -0.229 0.000 0.912 281 N CB 0.977 39.399 38.487 -0.109 0.000 1.177 281 N HN 0.469 nan 8.380 nan 0.000 0.490 282 F N 1.297 121.275 119.950 0.047 0.000 2.458 282 F HA 0.520 5.047 4.527 -0.000 0.000 0.336 282 F C 0.222 176.193 175.800 0.285 0.000 1.114 282 F CA -0.725 57.358 58.000 0.139 0.000 0.987 282 F CB 1.805 40.783 39.000 -0.037 0.000 1.130 282 F HN 0.050 nan 8.300 nan 0.000 0.458 283 L N 3.345 124.882 121.223 0.524 0.000 2.386 283 L HA 0.410 4.750 4.340 -0.000 0.000 0.271 283 L C -0.818 176.235 176.870 0.305 0.000 0.993 283 L CA -0.792 54.283 54.840 0.390 0.000 0.819 283 L CB 1.912 44.074 42.059 0.172 0.000 1.294 283 L HN 0.596 nan 8.230 nan 0.000 0.414 284 N N 5.210 123.869 118.700 -0.068 0.000 2.408 284 N HA 0.229 4.969 4.740 -0.000 0.000 0.257 284 N C -0.994 174.366 175.510 -0.251 0.000 1.064 284 N CA -0.305 52.428 53.050 -0.529 0.000 0.952 284 N CB 0.849 38.747 38.487 -0.981 0.000 1.093 284 N HN 0.533 nan 8.380 nan 0.000 0.490 285 L N 3.148 124.248 121.223 -0.205 0.000 2.302 285 L HA 0.224 4.564 4.340 -0.000 0.000 0.285 285 L C 0.997 177.811 176.870 -0.093 0.000 1.090 285 L CA -0.433 54.325 54.840 -0.137 0.000 0.866 285 L CB 0.311 42.212 42.059 -0.264 0.000 1.244 285 L HN 0.473 nan 8.230 nan 0.000 0.435 286 E N 4.980 125.122 120.200 -0.097 0.000 2.415 286 E HA -0.009 4.341 4.350 -0.000 0.000 0.263 286 E C -0.008 176.573 176.600 -0.030 0.000 0.995 286 E CA -0.300 56.041 56.400 -0.098 0.000 0.915 286 E CB 0.382 30.008 29.700 -0.125 0.000 0.951 286 E HN 0.393 nan 8.360 nan 0.000 0.449 287 R N 2.497 122.977 120.500 -0.033 0.000 3.158 287 R HA -0.283 4.057 4.340 -0.000 0.000 0.244 287 R C 0.199 176.494 176.300 -0.009 0.000 0.900 287 R CA 0.773 56.860 56.100 -0.022 0.000 0.618 287 R CB -1.810 28.469 30.300 -0.035 0.000 1.061 287 R HN 0.686 nan 8.270 nan 0.000 0.471 288 H N -0.025 118.995 119.070 -0.084 0.000 2.431 288 H HA 0.219 4.775 4.556 -0.000 0.000 0.295 288 H C 0.629 175.899 175.328 -0.096 0.000 1.038 288 H CA 0.946 56.940 56.048 -0.091 0.000 1.360 288 H CB 0.590 30.290 29.762 -0.103 0.000 1.433 288 H HN 0.167 nan 8.280 nan 0.000 0.536 289 I N 1.533 122.089 120.570 -0.025 0.000 2.406 289 I HA 0.136 4.306 4.170 -0.000 0.000 0.290 289 I C -0.643 175.424 176.117 -0.083 0.000 0.999 289 I CA -0.729 60.529 61.300 -0.069 0.000 1.124 289 I CB 1.436 39.429 38.000 -0.011 0.000 1.289 289 I HN 0.197 nan 8.210 nan 0.000 0.441 290 D N 5.674 125.991 120.400 -0.139 0.000 2.280 290 D HA 0.366 5.006 4.640 -0.000 0.000 0.243 290 D C -0.919 175.245 176.300 -0.225 0.000 1.129 290 D CA 0.070 53.960 54.000 -0.183 0.000 0.848 290 D CB 1.602 42.274 40.800 -0.214 0.000 1.107 290 D HN 0.278 nan 8.370 nan 0.000 0.471 291 V N 5.398 125.181 119.914 -0.217 0.000 2.623 291 V HA 0.424 4.544 4.120 -0.000 0.000 0.304 291 V C -0.979 175.003 176.094 -0.186 0.000 1.054 291 V CA -0.835 61.370 62.300 -0.160 0.000 0.882 291 V CB 1.073 32.937 31.823 0.068 0.000 1.002 291 V HN 0.331 nan 8.190 nan 0.000 0.424 292 F N 5.415 125.372 119.950 0.012 0.000 2.602 292 F HA 0.562 5.089 4.527 -0.000 0.000 0.385 292 F C 0.903 176.711 175.800 0.013 0.000 1.063 292 F CA 1.200 59.211 58.000 0.017 0.000 1.233 292 F CB 0.532 39.549 39.000 0.027 0.000 1.067 292 F HN 0.771 nan 8.300 nan 0.000 0.564 293 A N 4.970 127.901 122.820 0.185 0.000 2.498 293 A HA 0.775 5.095 4.320 -0.000 0.000 0.298 293 A C -2.886 174.832 177.584 0.223 0.000 1.075 293 A CA -2.087 50.019 52.037 0.115 0.000 0.714 293 A CB 1.375 20.321 19.000 -0.089 0.000 1.299 293 A HN 0.407 nan 8.150 nan 0.000 0.407 294 P HA 0.228 nan 4.420 nan 0.000 0.267 294 P C 0.935 178.351 177.300 0.194 0.000 1.209 294 P CA 0.732 63.940 63.100 0.180 0.000 0.763 294 P CB 0.379 32.154 31.700 0.125 0.000 0.816 295 N N 2.198 120.960 118.700 0.104 0.000 2.494 295 N HA -0.120 4.620 4.740 -0.000 0.000 0.182 295 N C 1.359 176.805 175.510 -0.108 0.000 1.076 295 N CA 0.883 53.878 53.050 -0.093 0.000 0.908 295 N CB -0.867 37.368 38.487 -0.421 0.000 0.967 295 N HN 0.471 nan 8.380 nan 0.000 0.449 296 D N -0.636 119.740 120.400 -0.039 0.000 2.149 296 D HA 0.076 4.716 4.640 -0.000 0.000 0.201 296 D C 0.668 176.928 176.300 -0.066 0.000 0.972 296 D CA 0.765 54.738 54.000 -0.046 0.000 0.835 296 D CB 0.103 40.893 40.800 -0.017 0.000 0.966 296 D HN 0.755 nan 8.370 nan 0.000 0.476 297 I N -1.249 119.283 120.570 -0.064 0.000 2.689 297 I HA 0.404 4.574 4.170 -0.000 0.000 0.299 297 I C -1.067 174.990 176.117 -0.101 0.000 1.059 297 I CA -1.072 60.162 61.300 -0.109 0.000 1.055 297 I CB 2.198 40.089 38.000 -0.183 0.000 1.243 297 I HN -0.365 nan 8.210 nan 0.000 0.425 298 V N 5.192 125.037 119.914 -0.114 0.000 2.488 298 V HA 0.266 4.386 4.120 -0.000 0.000 0.277 298 V C 0.247 176.333 176.094 -0.014 0.000 1.046 298 V CA -0.429 61.829 62.300 -0.070 0.000 0.986 298 V CB 0.578 32.363 31.823 -0.063 0.000 0.989 298 V HN 0.747 nan 8.190 nan 0.000 0.475 299 N N 4.068 122.817 118.700 0.082 0.000 2.439 299 N HA 0.264 5.004 4.740 -0.000 0.000 0.249 299 N C 1.020 176.594 175.510 0.107 0.000 1.003 299 N CA 0.475 53.637 53.050 0.188 0.000 0.942 299 N CB 1.923 40.540 38.487 0.217 0.000 1.115 299 N HN 0.831 nan 8.380 nan 0.000 0.505 300 E N 2.624 122.887 120.200 0.106 0.000 2.268 300 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 300 E C 0.894 177.521 176.600 0.044 0.000 0.995 300 E CA 1.240 57.674 56.400 0.057 0.000 0.836 300 E CB -0.303 29.425 29.700 0.048 0.000 0.763 300 E HN 0.674 nan 8.360 nan 0.000 0.491 301 E N -1.060 119.165 120.200 0.041 0.000 2.437 301 E HA 0.317 4.667 4.350 -0.000 0.000 0.189 301 E C -0.400 176.214 176.600 0.023 0.000 1.054 301 E CA -0.099 56.312 56.400 0.018 0.000 0.874 301 E CB 0.188 29.877 29.700 -0.017 0.000 1.011 301 E HN 0.490 nan 8.360 nan 0.000 0.474 302 L N 0.488 121.737 121.223 0.043 0.000 2.341 302 L HA 0.410 4.750 4.340 -0.000 0.000 0.278 302 L C 0.993 177.893 176.870 0.049 0.000 1.005 302 L CA -0.506 54.364 54.840 0.050 0.000 0.818 302 L CB 1.637 43.749 42.059 0.088 0.000 1.259 302 L HN 0.011 nan 8.230 nan 0.000 0.418 303 I N 1.150 121.747 120.570 0.044 0.000 2.252 303 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 303 I C 1.116 177.258 176.117 0.041 0.000 1.102 303 I CA 1.100 62.424 61.300 0.040 0.000 1.385 303 I CB -0.070 37.954 38.000 0.040 0.000 1.064 303 I HN 0.629 nan 8.210 nan 0.000 0.414 304 N N 2.021 120.752 118.700 0.053 0.000 2.485 304 N HA 0.098 4.838 4.740 -0.000 0.000 0.243 304 N C -0.640 174.940 175.510 0.116 0.000 0.987 304 N CA 0.039 53.127 53.050 0.065 0.000 0.940 304 N CB 0.516 39.037 38.487 0.057 0.000 1.122 304 N HN 0.224 nan 8.380 nan 0.000 0.509 305 N N 1.798 120.538 118.700 0.066 0.000 2.380 305 N HA -0.003 4.737 4.740 -0.000 0.000 0.255 305 N C 0.467 175.930 175.510 -0.079 0.000 1.158 305 N CA 0.124 53.169 53.050 -0.009 0.000 0.878 305 N CB 0.485 38.913 38.487 -0.099 0.000 1.138 305 N HN 0.698 nan 8.380 nan 0.000 0.509 306 D N 0.726 121.156 120.400 0.050 0.000 2.389 306 D HA -0.141 4.499 4.640 -0.000 0.000 0.221 306 D C 0.946 177.289 176.300 0.072 0.000 0.974 306 D CA 0.965 54.991 54.000 0.044 0.000 0.923 306 D CB -0.586 40.253 40.800 0.066 0.000 0.892 306 D HN 0.447 nan 8.370 nan 0.000 0.518 307 H N 0.000 119.089 119.070 0.031 0.000 2.539 307 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 307 H CA 0.000 56.081 56.048 0.054 0.000 1.023 307 H CB 0.000 29.817 29.762 0.092 0.000 1.292 307 H HN 0.000 nan 8.280 nan 0.000 0.496