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 3d5a_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.906 174.900 0.011 0.000 0.946 2 G CA 0.000 45.106 45.100 0.011 0.000 0.502 3 N N -0.373 118.333 118.700 0.010 0.000 3.234 3 N HA 0.259 4.999 4.740 0.000 0.000 0.237 3 N C -0.902 174.608 175.510 -0.000 0.000 1.372 3 N CA 0.065 53.115 53.050 -0.000 0.000 1.273 3 N CB 0.055 38.534 38.487 -0.014 0.000 0.973 3 N HN 0.674 nan 8.380 nan 0.000 0.898 4 K N 2.033 122.419 120.400 -0.024 0.000 6.098 4 K HA -0.120 4.200 4.320 0.000 0.000 0.538 4 K C -0.303 176.270 176.600 -0.045 0.000 1.338 4 K CA 0.035 56.292 56.287 -0.050 0.000 1.473 4 K CB -1.377 31.129 32.500 0.010 0.000 1.815 4 K HN 0.486 nan 8.250 nan 0.000 0.359 5 I N 0.678 121.180 120.570 -0.113 0.000 2.948 5 I HA -0.023 4.147 4.170 0.000 0.000 0.290 5 I C 0.921 177.018 176.117 -0.033 0.000 1.226 5 I CA 0.218 61.469 61.300 -0.082 0.000 1.413 5 I CB 0.259 38.180 38.000 -0.132 0.000 1.352 5 I HN 0.610 nan 8.210 nan 0.000 0.597 6 H N 7.989 126.980 119.070 -0.133 0.000 3.217 6 H HA 0.053 4.609 4.556 0.000 0.000 0.272 6 H C -1.487 173.757 175.328 -0.140 0.000 0.929 6 H CA -0.986 54.934 56.048 -0.214 0.000 1.425 6 H CB 0.733 30.307 29.762 -0.312 0.000 1.505 6 H HN 0.486 nan 8.280 nan 0.000 0.542 7 P HA -0.253 nan 4.420 nan 0.000 0.217 7 P C 1.720 178.883 177.300 -0.228 0.000 1.151 7 P CA 0.912 63.946 63.100 -0.110 0.000 0.849 7 P CB 0.320 32.055 31.700 0.058 0.000 0.787 8 I N 0.337 120.498 120.570 -0.681 0.000 2.127 8 I HA -0.144 4.026 4.170 0.000 0.000 0.241 8 I C 2.665 178.620 176.117 -0.271 0.000 1.075 8 I CA 2.129 63.143 61.300 -0.475 0.000 1.334 8 I CB -2.293 35.365 38.000 -0.570 0.000 1.040 8 I HN 0.034 nan 8.210 nan 0.000 0.405 9 G N -0.500 108.168 108.800 -0.221 0.000 2.586 9 G HA2 -0.281 3.679 3.960 0.000 0.000 0.215 9 G HA3 -0.281 3.679 3.960 0.000 0.000 0.215 9 G C 1.505 176.399 174.900 -0.009 0.000 1.128 9 G CA 0.093 45.139 45.100 -0.089 0.000 0.774 9 G HN 0.314 nan 8.290 nan 0.000 0.543 10 F N 0.906 120.748 119.950 -0.181 0.000 2.619 10 F HA 0.292 4.819 4.527 0.000 0.000 0.293 10 F C 2.023 177.749 175.800 -0.122 0.000 1.119 10 F CA 0.080 58.000 58.000 -0.133 0.000 1.445 10 F CB 0.402 39.329 39.000 -0.122 0.000 1.119 10 F HN -0.052 nan 8.300 nan 0.000 0.573 11 R N 0.308 120.680 120.500 -0.212 0.000 2.362 11 R HA 0.122 4.462 4.340 0.000 0.000 0.227 11 R C 2.115 178.261 176.300 -0.256 0.000 0.905 11 R CA -0.090 55.844 56.100 -0.276 0.000 1.067 11 R CB -0.874 29.318 30.300 -0.180 0.000 1.078 11 R HN 0.282 nan 8.270 nan 0.000 0.516 12 L N 0.775 121.834 121.223 -0.272 0.000 2.010 12 L HA -0.187 4.153 4.340 0.000 0.000 0.219 12 L C 1.743 178.349 176.870 -0.439 0.000 1.077 12 L CA 2.567 57.167 54.840 -0.400 0.000 0.773 12 L CB -1.156 40.659 42.059 -0.407 0.000 0.892 12 L HN 0.274 nan 8.230 nan 0.000 0.436 13 G N -1.003 107.623 108.800 -0.289 0.000 2.408 13 G HA2 -0.167 3.793 3.960 0.000 0.000 0.213 13 G HA3 -0.167 3.793 3.960 0.000 0.000 0.213 13 G C 1.632 176.466 174.900 -0.110 0.000 1.177 13 G CA 0.674 45.672 45.100 -0.170 0.000 0.802 13 G HN 0.460 nan 8.290 nan 0.000 0.533 14 I N -0.013 120.472 120.570 -0.141 0.000 2.315 14 I HA -0.006 4.164 4.170 0.000 0.000 0.233 14 I C 2.627 178.688 176.117 -0.093 0.000 1.067 14 I CA 1.536 62.771 61.300 -0.108 0.000 1.376 14 I CB -0.191 37.727 38.000 -0.137 0.000 1.143 14 I HN 0.134 nan 8.210 nan 0.000 0.421 15 T N 0.973 115.455 114.554 -0.120 0.000 2.558 15 T HA -0.124 4.226 4.350 0.000 0.000 0.247 15 T C 0.849 175.503 174.700 -0.078 0.000 1.146 15 T CA 0.536 62.583 62.100 -0.088 0.000 1.289 15 T CB -0.330 68.484 68.868 -0.089 0.000 0.905 15 T HN 0.258 nan 8.240 nan 0.000 0.397 16 R N 1.981 122.421 120.500 -0.100 0.000 2.340 16 R HA 0.184 4.524 4.340 0.000 0.000 0.300 16 R C -0.844 175.385 176.300 -0.118 0.000 1.069 16 R CA -0.397 55.651 56.100 -0.087 0.000 0.984 16 R CB 0.378 30.625 30.300 -0.089 0.000 1.003 16 R HN 0.239 nan 8.270 nan 0.000 0.459 17 D N 2.580 122.959 120.400 -0.035 0.000 2.440 17 D HA 0.091 4.731 4.640 0.000 0.000 0.269 17 D C -0.045 176.273 176.300 0.029 0.000 1.249 17 D CA -0.087 53.936 54.000 0.038 0.000 1.055 17 D CB 0.285 41.217 40.800 0.219 0.000 1.104 17 D HN 0.434 nan 8.370 nan 0.000 0.561 18 W N 1.021 122.331 121.300 0.016 0.000 2.264 18 W HA -0.017 4.643 4.660 0.000 0.000 0.331 18 W C 1.464 178.016 176.519 0.054 0.000 1.364 18 W CA 0.123 57.486 57.345 0.030 0.000 1.253 18 W CB 0.331 29.804 29.460 0.021 0.000 1.215 18 W HN 0.571 nan 8.180 nan 0.000 0.561 19 E N 1.499 121.828 120.200 0.215 0.000 2.472 19 E HA -0.128 4.222 4.350 0.000 0.000 0.200 19 E C 0.312 177.055 176.600 0.239 0.000 1.046 19 E CA 0.636 57.140 56.400 0.174 0.000 0.871 19 E CB 0.252 30.027 29.700 0.125 0.000 0.806 19 E HN 0.149 nan 8.360 nan 0.000 0.533 20 S N 0.087 115.993 115.700 0.343 0.000 2.461 20 S HA 0.212 4.682 4.470 0.000 0.000 0.216 20 S C -1.087 173.777 174.600 0.439 0.000 1.201 20 S CA -0.941 57.501 58.200 0.403 0.000 1.171 20 S CB 0.306 63.780 63.200 0.456 0.000 1.169 20 S HN 0.280 nan 8.310 nan 0.000 0.456 21 R N 4.269 125.000 120.500 0.385 0.000 2.229 21 R HA 0.761 5.101 4.340 0.000 0.000 0.328 21 R C -0.542 175.962 176.300 0.339 0.000 1.009 21 R CA -0.546 55.676 56.100 0.203 0.000 0.864 21 R CB 0.601 31.005 30.300 0.173 0.000 1.085 21 R HN 0.598 nan 8.270 nan 0.000 0.453 22 W N 1.952 123.185 121.300 -0.112 0.000 3.138 22 W HA 0.212 4.872 4.660 0.000 0.000 0.332 22 W C -2.612 173.874 176.519 -0.055 0.000 1.090 22 W CA -1.505 55.801 57.345 -0.065 0.000 1.091 22 W CB -0.158 29.265 29.460 -0.062 0.000 1.445 22 W HN 0.585 nan 8.180 nan 0.000 0.559 23 Y N 2.140 122.479 120.300 0.065 0.000 2.457 23 Y HA 0.796 5.346 4.550 0.000 0.000 0.333 23 Y C -0.643 175.335 175.900 0.129 0.000 1.119 23 Y CA -0.170 57.899 58.100 -0.052 0.000 1.143 23 Y CB 1.679 40.119 38.460 -0.034 0.000 1.230 23 Y HN 0.807 nan 8.280 nan 0.000 0.469 24 A N 2.445 124.617 122.820 -1.080 0.000 2.587 24 A HA 0.727 5.047 4.320 0.000 0.000 0.293 24 A C -0.731 176.353 177.584 -0.832 0.000 1.087 24 A CA -0.410 51.267 52.037 -0.600 0.000 0.692 24 A CB 0.888 19.816 19.000 -0.119 0.000 1.291 24 A HN 1.171 nan 8.150 nan 0.000 0.407 25 G N -0.498 108.145 108.800 -0.262 0.000 2.504 25 G HA2 0.465 4.425 3.960 0.000 0.000 0.288 25 G HA3 0.465 4.425 3.960 0.000 0.000 0.288 25 G C 0.503 175.411 174.900 0.014 0.000 1.182 25 G CA -0.226 44.828 45.100 -0.077 0.000 0.894 25 G HN 0.973 nan 8.290 nan 0.000 0.521 26 K N 0.053 120.468 120.400 0.026 0.000 2.616 26 K HA 0.042 4.362 4.320 0.000 0.000 0.192 26 K C 1.256 177.895 176.600 0.065 0.000 1.031 26 K CA 0.468 56.774 56.287 0.031 0.000 1.004 26 K CB 0.165 32.670 32.500 0.009 0.000 0.810 26 K HN 0.236 nan 8.250 nan 0.000 0.497 27 K N 1.246 121.694 120.400 0.080 0.000 2.063 27 K HA -0.035 4.285 4.320 0.000 0.000 0.204 27 K C 1.204 177.890 176.600 0.145 0.000 1.039 27 K CA 1.187 57.526 56.287 0.086 0.000 0.957 27 K CB 0.122 32.658 32.500 0.058 0.000 0.764 27 K HN 0.347 nan 8.250 nan 0.000 0.447 28 Q N -0.695 119.207 119.800 0.170 0.000 2.112 28 Q HA 0.121 4.461 4.340 0.000 0.000 0.222 28 Q C 0.838 177.010 176.000 0.287 0.000 0.798 28 Q CA -0.243 55.727 55.803 0.278 0.000 1.060 28 Q CB 0.356 29.166 28.738 0.120 0.000 1.184 28 Q HN 0.186 nan 8.270 nan 0.000 0.475 29 Y N 2.496 122.863 120.300 0.112 0.000 2.102 29 Y HA -0.377 4.173 4.550 0.000 0.000 0.280 29 Y C 2.414 178.390 175.900 0.126 0.000 1.178 29 Y CA 2.409 60.565 58.100 0.093 0.000 1.146 29 Y CB 0.108 38.556 38.460 -0.019 0.000 0.968 29 Y HN 0.127 nan 8.280 nan 0.000 0.504 30 R N -0.830 119.840 120.500 0.283 0.000 2.082 30 R HA -0.218 4.122 4.340 0.000 0.000 0.234 30 R C 2.259 178.559 176.300 -0.000 0.000 1.136 30 R CA 2.094 58.253 56.100 0.099 0.000 0.935 30 R CB -0.810 29.443 30.300 -0.079 0.000 0.842 30 R HN 0.510 nan 8.270 nan 0.000 0.430 31 H N 0.645 119.755 119.070 0.068 0.000 2.390 31 H HA -0.173 4.384 4.556 0.000 0.000 0.298 31 H C 2.283 177.605 175.328 -0.011 0.000 1.106 31 H CA 1.925 57.988 56.048 0.024 0.000 1.297 31 H CB -0.220 29.551 29.762 0.015 0.000 1.375 31 H HN 0.299 nan 8.280 nan 0.000 0.509 32 L N -0.051 121.235 121.223 0.105 0.000 2.005 32 L HA -0.166 4.174 4.340 0.000 0.000 0.207 32 L C 2.687 179.509 176.870 -0.079 0.000 1.072 32 L CA 0.605 55.416 54.840 -0.049 0.000 0.744 32 L CB -0.428 41.610 42.059 -0.035 0.000 0.895 32 L HN 0.144 nan 8.230 nan 0.000 0.433 33 L N -0.095 121.181 121.223 0.087 0.000 2.131 33 L HA -0.178 4.162 4.340 0.000 0.000 0.210 33 L C 2.248 179.162 176.870 0.074 0.000 1.092 33 L CA 1.376 56.311 54.840 0.159 0.000 0.759 33 L CB -0.472 41.677 42.059 0.150 0.000 0.903 33 L HN 0.135 nan 8.230 nan 0.000 0.435 34 L N -0.740 120.507 121.223 0.041 0.000 1.955 34 L HA -0.229 4.111 4.340 0.000 0.000 0.213 34 L C 2.550 179.424 176.870 0.007 0.000 1.072 34 L CA 1.705 56.558 54.840 0.022 0.000 0.755 34 L CB -0.459 41.601 42.059 0.002 0.000 0.888 34 L HN 0.287 nan 8.230 nan 0.000 0.432 35 E N -0.193 119.999 120.200 -0.013 0.000 2.085 35 E HA -0.300 4.050 4.350 0.000 0.000 0.194 35 E C 1.855 178.422 176.600 -0.055 0.000 0.994 35 E CA 1.490 57.869 56.400 -0.035 0.000 0.801 35 E CB -0.950 28.717 29.700 -0.054 0.000 0.743 35 E HN 0.620 nan 8.360 nan 0.000 0.453 36 D N 0.580 120.924 120.400 -0.093 0.000 2.190 36 D HA -0.225 4.415 4.640 0.000 0.000 0.200 36 D C 1.934 178.229 176.300 -0.008 0.000 0.992 36 D CA 1.466 55.406 54.000 -0.101 0.000 0.854 36 D CB 0.244 40.960 40.800 -0.140 0.000 0.936 36 D HN 0.101 nan 8.370 nan 0.000 0.462 37 Q N 0.803 120.617 119.800 0.023 0.000 2.062 37 Q HA -0.103 4.237 4.340 0.000 0.000 0.196 37 Q C 2.371 178.388 176.000 0.027 0.000 0.967 37 Q CA 1.751 57.580 55.803 0.044 0.000 0.832 37 Q CB -0.270 28.501 28.738 0.055 0.000 0.899 37 Q HN 0.393 nan 8.270 nan 0.000 0.442 38 R N -0.155 120.353 120.500 0.014 0.000 2.152 38 R HA -0.094 4.246 4.340 0.000 0.000 0.232 38 R C 1.983 178.286 176.300 0.005 0.000 1.117 38 R CA 1.523 57.628 56.100 0.009 0.000 0.981 38 R CB -0.782 29.520 30.300 0.003 0.000 0.870 38 R HN 0.300 nan 8.270 nan 0.000 0.451 39 I N 1.508 122.076 120.570 -0.003 0.000 2.076 39 I HA -0.258 3.912 4.170 0.000 0.000 0.237 39 I C 2.515 178.639 176.117 0.011 0.000 1.059 39 I CA 1.696 62.992 61.300 -0.006 0.000 1.317 39 I CB -0.336 37.648 38.000 -0.026 0.000 1.037 39 I HN 0.136 nan 8.210 nan 0.000 0.398 40 R N 0.895 121.409 120.500 0.023 0.000 2.170 40 R HA -0.133 4.207 4.340 0.000 0.000 0.242 40 R C 2.323 178.648 176.300 0.041 0.000 1.145 40 R CA 1.344 57.469 56.100 0.042 0.000 0.984 40 R CB -0.814 29.522 30.300 0.060 0.000 0.869 40 R HN 0.529 nan 8.270 nan 0.000 0.455 41 G N 1.072 109.891 108.800 0.032 0.000 2.394 41 G HA2 -0.221 3.739 3.960 0.000 0.000 0.214 41 G HA3 -0.221 3.739 3.960 0.000 0.000 0.214 41 G C 1.294 176.206 174.900 0.020 0.000 1.176 41 G CA 0.223 45.339 45.100 0.027 0.000 0.786 41 G HN 0.177 nan 8.290 nan 0.000 0.533 42 L N 0.601 121.834 121.223 0.016 0.000 2.141 42 L HA 0.181 4.521 4.340 0.000 0.000 0.209 42 L C 2.641 179.524 176.870 0.021 0.000 1.094 42 L CA 1.137 55.985 54.840 0.014 0.000 0.763 42 L CB -0.401 41.663 42.059 0.007 0.000 0.908 42 L HN 0.195 nan 8.230 nan 0.000 0.437 43 L N -0.951 120.288 121.223 0.027 0.000 1.976 43 L HA -0.180 4.160 4.340 0.000 0.000 0.209 43 L C 2.603 179.506 176.870 0.054 0.000 1.071 43 L CA 1.330 56.191 54.840 0.036 0.000 0.746 43 L CB -0.940 41.142 42.059 0.038 0.000 0.890 43 L HN 0.235 nan 8.230 nan 0.000 0.432 44 E N 0.412 120.648 120.200 0.060 0.000 2.136 44 E HA -0.297 4.053 4.350 0.000 0.000 0.202 44 E C 1.916 178.562 176.600 0.077 0.000 1.019 44 E CA 1.629 58.077 56.400 0.080 0.000 0.819 44 E CB -0.159 29.573 29.700 0.054 0.000 0.739 44 E HN 0.260 nan 8.360 nan 0.000 0.458 45 K N 1.409 121.833 120.400 0.039 0.000 1.978 45 K HA -0.118 4.202 4.320 0.000 0.000 0.221 45 K C 0.629 177.262 176.600 0.055 0.000 1.036 45 K CA 1.338 57.639 56.287 0.024 0.000 0.996 45 K CB -0.235 32.270 32.500 0.008 0.000 0.755 45 K HN -0.050 nan 8.250 nan 0.000 0.445 46 E N 0.489 120.714 120.200 0.042 0.000 1.972 46 E HA 0.107 4.457 4.350 0.000 0.000 0.292 46 E C -0.245 176.384 176.600 0.048 0.000 1.193 46 E CA 0.100 56.525 56.400 0.042 0.000 1.228 46 E CB 0.067 29.782 29.700 0.024 0.000 1.167 46 E HN 0.271 nan 8.360 nan 0.000 0.479 47 L N 0.005 121.273 121.223 0.075 0.000 5.177 47 L HA -0.025 4.315 4.340 0.000 0.000 0.538 47 L C 0.725 177.643 176.870 0.079 0.000 0.719 47 L CA 0.192 55.068 54.840 0.060 0.000 2.285 47 L CB -0.528 41.562 42.059 0.051 0.000 2.204 47 L HN 0.324 nan 8.230 nan 0.000 0.575 48 Y N 0.766 121.063 120.300 -0.005 0.000 2.483 48 Y HA -0.115 4.435 4.550 0.000 0.000 0.291 48 Y C 2.120 178.012 175.900 -0.013 0.000 1.143 48 Y CA 1.906 60.000 58.100 -0.010 0.000 1.289 48 Y CB -0.070 38.381 38.460 -0.015 0.000 0.983 48 Y HN 0.287 nan 8.280 nan 0.000 0.556 49 S N 0.409 116.121 115.700 0.021 0.000 2.359 49 S HA -0.259 4.211 4.470 0.000 0.000 0.224 49 S C 2.116 176.636 174.600 -0.132 0.000 1.035 49 S CA 1.400 59.577 58.200 -0.040 0.000 1.018 49 S CB -0.754 62.451 63.200 0.008 0.000 0.876 49 S HN 0.613 nan 8.310 nan 0.000 0.448 50 A N 0.452 123.208 122.820 -0.107 0.000 2.238 50 A HA 0.486 4.806 4.320 0.000 0.000 0.208 50 A C 1.186 178.674 177.584 -0.159 0.000 1.177 50 A CA 0.548 52.521 52.037 -0.107 0.000 0.804 50 A CB -0.875 18.089 19.000 -0.061 0.000 0.823 50 A HN 1.039 nan 8.150 nan 0.000 0.482 51 G N 0.247 108.884 108.800 -0.273 0.000 2.694 51 G HA2 -0.081 3.879 3.960 0.000 0.000 0.247 51 G HA3 -0.081 3.879 3.960 0.000 0.000 0.247 51 G C -0.132 174.675 174.900 -0.156 0.000 0.989 51 G CA 0.164 45.059 45.100 -0.341 0.000 1.252 51 G HN 1.435 nan 8.290 nan 0.000 0.483 52 L N 0.498 121.667 121.223 -0.089 0.000 2.448 52 L HA 0.983 5.323 4.340 0.000 0.000 0.258 52 L C 0.830 177.717 176.870 0.028 0.000 1.104 52 L CA -0.255 54.587 54.840 0.004 0.000 0.800 52 L CB 1.548 43.635 42.059 0.047 0.000 1.241 52 L HN 1.048 nan 8.230 nan 0.000 0.472 53 A N 0.619 123.473 122.820 0.057 0.000 1.877 53 A HA 0.376 4.696 4.320 0.000 0.000 0.177 53 A C 0.073 177.693 177.584 0.060 0.000 1.684 53 A CA -0.321 51.746 52.037 0.051 0.000 1.774 53 A CB -0.146 18.868 19.000 0.023 0.000 1.732 53 A HN 0.658 nan 8.150 nan 0.000 0.909 54 R N 0.943 121.458 120.500 0.025 0.000 2.345 54 R HA 0.336 4.676 4.340 0.000 0.000 0.331 54 R C -0.754 175.610 176.300 0.108 0.000 1.067 54 R CA 0.380 56.478 56.100 -0.003 0.000 0.962 54 R CB 0.107 30.273 30.300 -0.223 0.000 0.987 54 R HN 0.467 nan 8.270 nan 0.000 0.451 55 V N 5.526 125.507 119.914 0.112 0.000 2.258 55 V HA 0.214 4.334 4.120 0.000 0.000 0.258 55 V C -0.749 175.427 176.094 0.137 0.000 1.121 55 V CA -0.642 61.736 62.300 0.131 0.000 0.942 55 V CB 0.442 32.326 31.823 0.101 0.000 1.170 55 V HN 0.762 nan 8.190 nan 0.000 0.487 56 D N 5.361 125.866 120.400 0.175 0.000 2.302 56 D HA 0.420 5.060 4.640 0.000 0.000 0.248 56 D C -0.478 175.901 176.300 0.133 0.000 1.094 56 D CA -0.072 54.029 54.000 0.169 0.000 0.897 56 D CB 1.029 41.956 40.800 0.211 0.000 1.200 56 D HN 0.402 nan 8.370 nan 0.000 0.429 57 I N 2.684 123.339 120.570 0.142 0.000 2.534 57 I HA 0.254 4.424 4.170 0.000 0.000 0.288 57 I C -0.090 176.092 176.117 0.107 0.000 1.077 57 I CA -0.564 60.784 61.300 0.079 0.000 1.051 57 I CB 1.739 39.753 38.000 0.024 0.000 1.234 57 I HN 0.357 nan 8.210 nan 0.000 0.425 58 E N 5.774 125.996 120.200 0.037 0.000 2.195 58 E HA 0.698 5.048 4.350 0.000 0.000 0.271 58 E C -0.811 175.749 176.600 -0.067 0.000 0.923 58 E CA -0.776 55.662 56.400 0.064 0.000 0.790 58 E CB 2.731 32.475 29.700 0.074 0.000 1.155 58 E HN 0.446 nan 8.360 nan 0.000 0.402 59 R N 0.753 121.237 120.500 -0.027 0.000 2.739 59 R HA 0.724 5.064 4.340 0.000 0.000 0.271 59 R C -0.483 175.858 176.300 0.068 0.000 1.010 59 R CA -0.399 55.617 56.100 -0.139 0.000 0.897 59 R CB 1.920 31.853 30.300 -0.612 0.000 1.236 59 R HN 0.585 nan 8.270 nan 0.000 0.466 60 A N 0.268 123.104 122.820 0.027 0.000 1.592 60 A HA 0.542 4.862 4.320 0.000 0.000 0.195 60 A C -1.034 176.584 177.584 0.058 0.000 1.632 60 A CA 0.629 52.725 52.037 0.097 0.000 1.481 60 A CB 0.350 19.402 19.000 0.087 0.000 1.388 60 A HN 0.650 nan 8.150 nan 0.000 0.540 61 A N -0.138 122.690 122.820 0.014 0.000 2.839 61 A HA 0.558 4.879 4.320 0.000 0.000 0.303 61 A C -0.184 177.388 177.584 -0.021 0.000 1.181 61 A CA 0.625 52.664 52.037 0.003 0.000 0.808 61 A CB 0.113 19.124 19.000 0.019 0.000 1.391 61 A HN 0.578 nan 8.150 nan 0.000 0.433 62 D N -0.060 120.313 120.400 -0.045 0.000 2.554 62 D HA -0.174 4.466 4.640 0.000 0.000 0.178 62 D C 0.265 176.530 176.300 -0.058 0.000 1.054 62 D CA 2.298 56.266 54.000 -0.053 0.000 1.052 62 D CB -0.853 39.926 40.800 -0.035 0.000 1.112 62 D HN 0.872 nan 8.370 nan 0.000 0.448 63 N N 0.793 119.463 118.700 -0.051 0.000 2.472 63 N HA 0.355 5.095 4.740 0.000 0.000 0.277 63 N C -0.641 174.824 175.510 -0.076 0.000 1.081 63 N CA -0.222 52.799 53.050 -0.048 0.000 0.973 63 N CB 1.689 40.161 38.487 -0.024 0.000 1.105 63 N HN 0.001 nan 8.380 nan 0.000 0.470 64 V N 0.833 120.702 119.914 -0.075 0.000 2.498 64 V HA 0.449 4.569 4.120 0.000 0.000 0.283 64 V C -0.111 175.948 176.094 -0.059 0.000 1.015 64 V CA -1.124 61.117 62.300 -0.098 0.000 0.867 64 V CB 1.005 32.746 31.823 -0.135 0.000 1.025 64 V HN 0.929 nan 8.190 nan 0.000 0.441 65 A N 4.455 127.254 122.820 -0.036 0.000 2.544 65 A HA 0.503 4.823 4.320 0.000 0.000 0.301 65 A C 0.284 177.863 177.584 -0.007 0.000 1.368 65 A CA -0.132 51.897 52.037 -0.013 0.000 1.045 65 A CB 0.065 19.070 19.000 0.008 0.000 1.129 65 A HN 0.816 nan 8.150 nan 0.000 0.540 66 V N 4.196 124.101 119.914 -0.015 0.000 2.008 66 V HA 0.042 4.162 4.120 0.000 0.000 0.262 66 V C 0.747 176.845 176.094 0.006 0.000 1.580 66 V CA -0.035 62.262 62.300 -0.005 0.000 1.515 66 V CB -0.958 30.856 31.823 -0.015 0.000 1.474 66 V HN 0.779 nan 8.190 nan 0.000 0.504 67 T N 2.482 117.049 114.554 0.022 0.000 2.784 67 T HA 0.229 4.579 4.350 0.000 0.000 0.291 67 T C 0.165 174.888 174.700 0.038 0.000 0.942 67 T CA 0.274 62.373 62.100 -0.001 0.000 1.161 67 T CB 0.783 69.663 68.868 0.020 0.000 0.885 67 T HN 0.269 nan 8.240 nan 0.000 0.534 68 V N 6.205 126.106 119.914 -0.021 0.000 2.304 68 V HA 0.195 4.315 4.120 0.000 0.000 0.278 68 V C 0.321 176.411 176.094 -0.007 0.000 1.018 68 V CA -0.951 61.371 62.300 0.037 0.000 0.814 68 V CB 0.359 32.196 31.823 0.024 0.000 1.021 68 V HN 0.873 nan 8.190 nan 0.000 0.440 69 H N 3.394 122.473 119.070 0.015 0.000 2.848 69 H HA 0.465 5.022 4.556 0.000 0.000 0.317 69 H C -0.466 174.860 175.328 -0.003 0.000 1.046 69 H CA 0.014 56.066 56.048 0.007 0.000 1.470 69 H CB 1.710 31.479 29.762 0.012 0.000 1.483 69 H HN 0.392 nan 8.280 nan 0.000 0.548 70 V N 1.417 121.370 119.914 0.066 0.000 2.962 70 V HA 0.241 4.361 4.120 0.000 0.000 0.313 70 V C 0.902 176.999 176.094 0.005 0.000 1.099 70 V CA -0.521 61.792 62.300 0.020 0.000 0.971 70 V CB 1.775 33.593 31.823 -0.008 0.000 1.028 70 V HN 0.876 nan 8.190 nan 0.000 0.430 71 A N 1.824 124.632 122.820 -0.020 0.000 1.929 71 A HA 0.067 4.387 4.320 0.000 0.000 0.216 71 A C 1.067 178.634 177.584 -0.029 0.000 1.176 71 A CA 1.409 53.429 52.037 -0.028 0.000 0.628 71 A CB -0.014 18.955 19.000 -0.051 0.000 0.816 71 A HN 0.689 nan 8.150 nan 0.000 0.444 72 K N -0.351 120.028 120.400 -0.036 0.000 2.764 72 K HA 0.248 4.568 4.320 0.000 0.000 0.239 72 K C -2.586 173.995 176.600 -0.031 0.000 1.048 72 K CA -1.468 54.800 56.287 -0.032 0.000 1.057 72 K CB 1.629 34.107 32.500 -0.036 0.000 1.251 72 K HN -0.017 nan 8.250 nan 0.000 0.524 73 P HA -0.078 nan 4.420 nan 0.000 0.231 73 P C 1.037 178.322 177.300 -0.024 0.000 1.158 73 P CA 0.726 63.810 63.100 -0.027 0.000 0.763 73 P CB 0.225 31.907 31.700 -0.029 0.000 0.805 74 G N 0.109 108.895 108.800 -0.023 0.000 2.586 74 G HA2 -0.097 3.863 3.960 0.000 0.000 0.215 74 G HA3 -0.097 3.863 3.960 0.000 0.000 0.215 74 G C 1.275 176.163 174.900 -0.020 0.000 1.128 74 G CA 0.364 45.452 45.100 -0.020 0.000 0.774 74 G HN 0.281 nan 8.290 nan 0.000 0.543 75 V N 0.010 119.910 119.914 -0.022 0.000 3.635 75 V HA 0.023 4.143 4.120 0.000 0.000 0.266 75 V C 2.366 178.450 176.094 -0.016 0.000 1.316 75 V CA 0.856 63.144 62.300 -0.020 0.000 1.060 75 V CB 0.892 32.700 31.823 -0.026 0.000 0.820 75 V HN 0.297 nan 8.190 nan 0.000 0.447 76 V N -2.524 117.379 119.914 -0.018 0.000 3.649 76 V HA 0.261 4.381 4.120 0.000 0.000 0.275 76 V C 1.480 177.566 176.094 -0.014 0.000 1.281 76 V CA 1.271 63.562 62.300 -0.014 0.000 1.143 76 V CB -0.157 31.657 31.823 -0.016 0.000 0.892 76 V HN 0.435 nan 8.190 nan 0.000 0.441 77 I N 0.028 120.589 120.570 -0.015 0.000 4.032 77 I HA 0.547 4.717 4.170 0.000 0.000 0.313 77 I C 1.886 177.996 176.117 -0.012 0.000 1.272 77 I CA 0.745 62.037 61.300 -0.014 0.000 1.307 77 I CB 0.373 38.364 38.000 -0.016 0.000 1.155 77 I HN 0.461 nan 8.210 nan 0.000 0.431 78 G N 2.887 111.681 108.800 -0.011 0.000 2.779 78 G HA2 -0.251 3.709 3.960 0.000 0.000 0.284 78 G HA3 -0.251 3.709 3.960 0.000 0.000 0.284 78 G C 0.063 174.957 174.900 -0.009 0.000 1.326 78 G CA 0.170 45.264 45.100 -0.009 0.000 0.983 78 G HN 0.353 nan 8.290 nan 0.000 0.555 79 R N 1.314 121.809 120.500 -0.008 0.000 2.500 79 R HA 0.577 4.917 4.340 0.000 0.000 0.299 79 R C 0.936 177.232 176.300 -0.008 0.000 1.038 79 R CA 0.349 56.444 56.100 -0.008 0.000 0.903 79 R CB 0.671 30.967 30.300 -0.007 0.000 1.177 79 R HN 2.557 nan 8.270 nan 0.000 0.455 80 G N 1.911 110.705 108.800 -0.009 0.000 3.548 80 G HA2 -0.299 3.661 3.960 0.000 0.000 0.224 80 G HA3 -0.299 3.661 3.960 0.000 0.000 0.224 80 G C 0.436 175.330 174.900 -0.009 0.000 1.351 80 G CA 0.472 45.567 45.100 -0.009 0.000 0.905 80 G HN 1.597 nan 8.290 nan 0.000 0.561 81 G N -0.935 107.859 108.800 -0.009 0.000 3.247 81 G HA2 0.560 4.520 3.960 0.000 0.000 0.243 81 G HA3 0.560 4.520 3.960 0.000 0.000 0.243 81 G C -0.285 174.609 174.900 -0.009 0.000 3.838 81 G CA 0.914 46.008 45.100 -0.010 0.000 0.438 81 G HN 0.642 nan 8.290 nan 0.000 0.304 82 E N 0.043 120.238 120.200 -0.008 0.000 2.879 82 E HA 0.086 4.436 4.350 0.000 0.000 0.206 82 E C 2.070 178.666 176.600 -0.007 0.000 0.969 82 E CA -0.273 56.123 56.400 -0.007 0.000 1.496 82 E CB 0.517 30.213 29.700 -0.006 0.000 1.454 82 E HN 0.265 nan 8.360 nan 0.000 0.750 83 R N 1.942 122.437 120.500 -0.007 0.000 2.075 83 R HA -0.086 4.254 4.340 0.000 0.000 0.230 83 R C 2.210 178.506 176.300 -0.007 0.000 1.140 83 R CA 1.530 57.627 56.100 -0.006 0.000 0.928 83 R CB -0.809 29.487 30.300 -0.007 0.000 0.834 83 R HN 0.174 nan 8.270 nan 0.000 0.429 84 I N 0.896 121.460 120.570 -0.010 0.000 2.248 84 I HA -0.245 3.925 4.170 0.000 0.000 0.248 84 I C 1.810 177.921 176.117 -0.011 0.000 1.107 84 I CA 1.602 62.895 61.300 -0.011 0.000 1.373 84 I CB -0.314 37.677 38.000 -0.014 0.000 1.055 84 I HN 0.149 nan 8.210 nan 0.000 0.418 85 R N 0.375 120.869 120.500 -0.010 0.000 2.075 85 R HA -0.090 4.250 4.340 0.000 0.000 0.230 85 R C 2.382 178.677 176.300 -0.009 0.000 1.140 85 R CA 2.149 58.243 56.100 -0.010 0.000 0.928 85 R CB -1.414 28.880 30.300 -0.009 0.000 0.834 85 R HN 0.479 nan 8.270 nan 0.000 0.429 86 V N -0.891 119.018 119.914 -0.007 0.000 2.867 86 V HA -0.087 4.033 4.120 0.000 0.000 0.260 86 V C 1.864 177.954 176.094 -0.006 0.000 1.099 86 V CA 1.458 63.754 62.300 -0.006 0.000 1.122 86 V CB -0.673 31.147 31.823 -0.005 0.000 0.708 86 V HN 0.190 nan 8.190 nan 0.000 0.490 87 L N -0.239 120.980 121.223 -0.006 0.000 2.072 87 L HA -0.036 4.304 4.340 0.000 0.000 0.205 87 L C 3.107 179.973 176.870 -0.008 0.000 1.079 87 L CA 1.768 56.605 54.840 -0.005 0.000 0.752 87 L CB -0.510 41.546 42.059 -0.004 0.000 0.906 87 L HN 0.216 nan 8.230 nan 0.000 0.436 88 R N -0.144 120.350 120.500 -0.010 0.000 2.105 88 R HA -0.220 4.120 4.340 0.000 0.000 0.239 88 R C 2.120 178.412 176.300 -0.013 0.000 1.135 88 R CA 1.445 57.537 56.100 -0.013 0.000 0.967 88 R CB -0.257 30.035 30.300 -0.015 0.000 0.861 88 R HN 0.284 nan 8.270 nan 0.000 0.442 89 E N 1.538 121.731 120.200 -0.011 0.000 2.005 89 E HA -0.213 4.137 4.350 0.000 0.000 0.198 89 E C 1.711 178.305 176.600 -0.010 0.000 1.010 89 E CA 1.702 58.096 56.400 -0.010 0.000 0.825 89 E CB -0.116 29.578 29.700 -0.008 0.000 0.769 89 E HN 0.146 nan 8.360 nan 0.000 0.456 90 E N 0.612 120.807 120.200 -0.008 0.000 2.171 90 E HA -0.207 4.143 4.350 0.000 0.000 0.197 90 E C 2.300 178.894 176.600 -0.009 0.000 0.997 90 E CA 0.872 57.268 56.400 -0.007 0.000 0.810 90 E CB -0.483 29.215 29.700 -0.004 0.000 0.738 90 E HN 0.390 nan 8.360 nan 0.000 0.467 91 L N 0.478 121.694 121.223 -0.011 0.000 1.925 91 L HA -0.144 4.196 4.340 0.000 0.000 0.215 91 L C 2.172 179.030 176.870 -0.020 0.000 1.082 91 L CA 1.597 56.428 54.840 -0.015 0.000 0.764 91 L CB -0.370 41.679 42.059 -0.018 0.000 0.887 91 L HN 0.085 nan 8.230 nan 0.000 0.432 92 A N -1.007 121.800 122.820 -0.022 0.000 2.239 92 A HA -0.171 4.149 4.320 0.000 0.000 0.209 92 A C 2.130 179.701 177.584 -0.020 0.000 1.171 92 A CA 1.011 53.032 52.037 -0.025 0.000 0.768 92 A CB -0.493 18.491 19.000 -0.027 0.000 0.790 92 A HN 0.465 nan 8.150 nan 0.000 0.478 93 K N -0.380 120.010 120.400 -0.016 0.000 2.148 93 K HA 0.034 4.354 4.320 0.000 0.000 0.204 93 K C 1.072 177.664 176.600 -0.013 0.000 1.050 93 K CA 1.144 57.423 56.287 -0.013 0.000 0.942 93 K CB -0.118 32.376 32.500 -0.010 0.000 0.724 93 K HN 0.528 nan 8.250 nan 0.000 0.446 94 L N 0.131 121.346 121.223 -0.014 0.000 2.766 94 L HA 0.144 4.484 4.340 0.000 0.000 0.242 94 L C 0.261 177.121 176.870 -0.017 0.000 1.136 94 L CA -0.254 54.579 54.840 -0.013 0.000 0.933 94 L CB 0.965 43.018 42.059 -0.009 0.000 1.241 94 L HN 0.069 nan 8.230 nan 0.000 0.522 95 T N -1.702 112.839 114.554 -0.023 0.000 2.844 95 T HA 0.530 4.880 4.350 0.000 0.000 0.274 95 T C 0.887 175.568 174.700 -0.032 0.000 0.991 95 T CA 0.074 62.155 62.100 -0.031 0.000 0.983 95 T CB 1.858 70.701 68.868 -0.042 0.000 1.310 95 T HN 0.047 nan 8.240 nan 0.000 0.596 96 G N -0.440 108.336 108.800 -0.040 0.000 3.314 96 G HA2 0.181 4.141 3.960 0.000 0.000 0.230 96 G HA3 0.181 4.141 3.960 0.000 0.000 0.230 96 G C 0.018 174.891 174.900 -0.045 0.000 1.058 96 G CA -0.366 44.711 45.100 -0.038 0.000 0.926 96 G HN 0.314 nan 8.290 nan 0.000 0.564 97 K N 1.771 122.137 120.400 -0.058 0.000 2.185 97 K HA 0.254 4.574 4.320 0.000 0.000 0.271 97 K C -0.407 176.161 176.600 -0.054 0.000 1.013 97 K CA -0.870 55.377 56.287 -0.066 0.000 0.943 97 K CB 0.811 33.253 32.500 -0.097 0.000 0.998 97 K HN -0.055 nan 8.250 nan 0.000 0.468 98 N N 1.932 120.603 118.700 -0.048 0.000 2.412 98 N HA -0.018 4.722 4.740 0.000 0.000 0.279 98 N C -0.061 175.424 175.510 -0.041 0.000 1.287 98 N CA 0.035 53.062 53.050 -0.039 0.000 0.948 98 N CB 0.033 38.501 38.487 -0.032 0.000 1.255 98 N HN 0.316 nan 8.380 nan 0.000 0.485 99 V N 0.143 120.035 119.914 -0.037 0.000 2.508 99 V HA 0.575 4.695 4.120 0.000 0.000 0.281 99 V C 0.607 176.683 176.094 -0.029 0.000 1.041 99 V CA -1.007 61.271 62.300 -0.036 0.000 1.016 99 V CB 0.724 32.528 31.823 -0.032 0.000 0.984 99 V HN 0.558 nan 8.190 nan 0.000 0.478 100 A N 6.214 129.016 122.820 -0.029 0.000 2.893 100 A HA 0.624 4.944 4.320 0.000 0.000 0.333 100 A C -0.283 177.287 177.584 -0.023 0.000 1.152 100 A CA -0.594 51.429 52.037 -0.024 0.000 0.782 100 A CB 0.170 19.156 19.000 -0.022 0.000 1.108 100 A HN 0.948 nan 8.150 nan 0.000 0.469 101 L N 2.355 123.564 121.223 -0.022 0.000 2.617 101 L HA 0.049 4.389 4.340 0.000 0.000 0.282 101 L C -0.062 176.790 176.870 -0.030 0.000 1.174 101 L CA -0.332 54.495 54.840 -0.023 0.000 1.016 101 L CB -0.233 41.815 42.059 -0.019 0.000 1.337 101 L HN 0.515 nan 8.230 nan 0.000 0.460 102 N N 3.066 121.745 118.700 -0.035 0.000 2.895 102 N HA 0.082 4.823 4.740 0.000 0.000 0.277 102 N C -0.218 175.241 175.510 -0.086 0.000 1.185 102 N CA -0.065 52.954 53.050 -0.052 0.000 1.106 102 N CB 0.519 38.979 38.487 -0.046 0.000 1.422 102 N HN 0.200 nan 8.380 nan 0.000 0.521 103 V N 1.554 121.424 119.914 -0.074 0.000 2.655 103 V HA 0.042 4.162 4.120 0.000 0.000 0.300 103 V C 0.628 176.648 176.094 -0.124 0.000 1.044 103 V CA 0.265 62.512 62.300 -0.089 0.000 1.095 103 V CB 0.881 32.672 31.823 -0.055 0.000 0.952 103 V HN 0.468 nan 8.190 nan 0.000 0.485 104 Q N 3.253 122.947 119.800 -0.178 0.000 2.345 104 Q HA 0.356 4.696 4.340 0.000 0.000 0.275 104 Q C -0.368 175.568 176.000 -0.106 0.000 1.063 104 Q CA -0.554 55.138 55.803 -0.185 0.000 0.819 104 Q CB 2.607 31.133 28.738 -0.353 0.000 1.356 104 Q HN 0.921 nan 8.270 nan 0.000 0.418 105 E N 0.896 121.066 120.200 -0.049 0.000 3.136 105 E HA 0.360 4.711 4.350 0.000 0.000 0.271 105 E C -0.952 175.665 176.600 0.028 0.000 1.454 105 E CA -0.308 56.084 56.400 -0.012 0.000 1.194 105 E CB 0.841 30.534 29.700 -0.012 0.000 1.175 105 E HN 0.343 nan 8.360 nan 0.000 0.726 106 V N 2.135 122.063 119.914 0.023 0.000 2.532 106 V HA 0.001 4.121 4.120 0.000 0.000 0.294 106 V C 0.074 176.175 176.094 0.012 0.000 1.036 106 V CA -0.578 61.741 62.300 0.033 0.000 0.876 106 V CB 1.418 33.258 31.823 0.027 0.000 1.012 106 V HN 0.619 nan 8.190 nan 0.000 0.432 107 Q N 2.308 122.116 119.800 0.013 0.000 2.217 107 Q HA -0.110 4.230 4.340 0.000 0.000 0.209 107 Q C 0.941 176.938 176.000 -0.005 0.000 0.988 107 Q CA 1.616 57.421 55.803 0.002 0.000 0.878 107 Q CB -0.051 28.689 28.738 0.003 0.000 0.909 107 Q HN 0.641 nan 8.270 nan 0.000 0.424 108 N N -1.442 117.254 118.700 -0.007 0.000 2.812 108 N HA 0.079 4.819 4.740 0.000 0.000 0.262 108 N C -2.519 172.981 175.510 -0.017 0.000 1.241 108 N CA -1.192 51.850 53.050 -0.014 0.000 0.854 108 N CB 1.272 39.750 38.487 -0.015 0.000 1.506 108 N HN -0.205 nan 8.380 nan 0.000 0.576 109 P HA -0.127 nan 4.420 nan 0.000 0.217 109 P C 0.661 177.942 177.300 -0.031 0.000 1.148 109 P CA 1.182 64.264 63.100 -0.029 0.000 0.828 109 P CB 0.473 32.149 31.700 -0.040 0.000 0.783 110 N N 0.091 118.773 118.700 -0.030 0.000 2.289 110 N HA -0.073 4.667 4.740 0.000 0.000 0.184 110 N C 1.605 177.100 175.510 -0.024 0.000 1.016 110 N CA 0.881 53.914 53.050 -0.029 0.000 0.872 110 N CB -0.725 37.746 38.487 -0.026 0.000 0.973 110 N HN 0.315 nan 8.380 nan 0.000 0.433 111 L N -0.392 120.818 121.223 -0.022 0.000 2.653 111 L HA 0.204 4.545 4.340 0.000 0.000 0.231 111 L C 0.522 177.378 176.870 -0.024 0.000 1.153 111 L CA -0.094 54.734 54.840 -0.021 0.000 0.933 111 L CB 0.224 42.270 42.059 -0.022 0.000 1.175 111 L HN -0.094 nan 8.230 nan 0.000 0.473 112 S N 0.059 115.744 115.700 -0.025 0.000 2.528 112 S HA 0.499 4.969 4.470 0.000 0.000 0.303 112 S C 1.188 175.769 174.600 -0.030 0.000 1.123 112 S CA -0.102 58.082 58.200 -0.026 0.000 1.138 112 S CB 1.201 64.388 63.200 -0.021 0.000 0.984 112 S HN 0.304 nan 8.310 nan 0.000 0.474 113 A N 7.598 130.398 122.820 -0.033 0.000 1.881 113 A HA -0.069 4.251 4.320 0.000 0.000 0.219 113 A C -0.601 176.947 177.584 -0.059 0.000 1.215 113 A CA 2.093 54.099 52.037 -0.052 0.000 0.648 113 A CB -1.973 16.983 19.000 -0.072 0.000 0.832 113 A HN 0.643 nan 8.150 nan 0.000 0.455 114 P HA -0.188 nan 4.420 nan 0.000 0.215 114 P C 1.624 178.910 177.300 -0.023 0.000 1.163 114 P CA 1.214 64.305 63.100 -0.015 0.000 0.894 114 P CB -0.211 31.502 31.700 0.021 0.000 0.791 115 L N -1.109 120.098 121.223 -0.026 0.000 1.989 115 L HA -0.194 4.146 4.340 0.000 0.000 0.211 115 L C 2.430 179.270 176.870 -0.049 0.000 1.071 115 L CA 1.562 56.377 54.840 -0.042 0.000 0.749 115 L CB -1.200 40.830 42.059 -0.049 0.000 0.890 115 L HN -0.135 nan 8.230 nan 0.000 0.431 116 V N -0.000 119.884 119.914 -0.049 0.000 2.282 116 V HA -0.372 3.748 4.120 0.000 0.000 0.249 116 V C 2.692 178.752 176.094 -0.057 0.000 1.057 116 V CA 1.967 64.236 62.300 -0.052 0.000 1.032 116 V CB -1.205 30.590 31.823 -0.047 0.000 0.645 116 V HN 0.531 nan 8.190 nan 0.000 0.447 117 A N -0.257 122.524 122.820 -0.064 0.000 1.828 117 A HA -0.305 4.015 4.320 0.000 0.000 0.215 117 A C 2.183 179.730 177.584 -0.061 0.000 1.203 117 A CA 2.093 54.084 52.037 -0.075 0.000 0.614 117 A CB -0.748 18.187 19.000 -0.107 0.000 0.844 117 A HN 0.605 nan 8.150 nan 0.000 0.445 118 Q N -0.719 119.057 119.800 -0.039 0.000 2.217 118 Q HA -0.260 4.080 4.340 0.000 0.000 0.209 118 Q C 2.250 178.259 176.000 0.015 0.000 0.988 118 Q CA 1.870 57.683 55.803 0.018 0.000 0.878 118 Q CB -0.323 28.491 28.738 0.127 0.000 0.909 118 Q HN 0.685 nan 8.270 nan 0.000 0.424 119 R N 0.539 121.021 120.500 -0.029 0.000 2.109 119 R HA -0.171 4.169 4.340 0.000 0.000 0.227 119 R C 2.114 178.377 176.300 -0.061 0.000 1.132 119 R CA 2.007 58.074 56.100 -0.054 0.000 0.907 119 R CB -0.429 29.828 30.300 -0.071 0.000 0.825 119 R HN 0.161 nan 8.270 nan 0.000 0.432 120 V N 1.549 121.424 119.914 -0.064 0.000 2.568 120 V HA -0.230 3.890 4.120 0.000 0.000 0.253 120 V C 2.569 178.637 176.094 -0.043 0.000 1.072 120 V CA 1.779 64.041 62.300 -0.064 0.000 1.084 120 V CB -1.066 30.727 31.823 -0.050 0.000 0.676 120 V HN 0.615 nan 8.190 nan 0.000 0.469 121 A N -0.098 122.698 122.820 -0.039 0.000 1.908 121 A HA -0.299 4.021 4.320 0.000 0.000 0.218 121 A C 2.361 179.931 177.584 -0.022 0.000 1.181 121 A CA 2.127 54.142 52.037 -0.037 0.000 0.627 121 A CB -0.478 18.483 19.000 -0.066 0.000 0.818 121 A HN 0.624 nan 8.150 nan 0.000 0.445 122 E N -0.377 119.816 120.200 -0.013 0.000 2.072 122 E HA -0.222 4.128 4.350 0.000 0.000 0.191 122 E C 2.135 178.730 176.600 -0.010 0.000 0.985 122 E CA 1.101 57.502 56.400 0.002 0.000 0.801 122 E CB -0.192 29.525 29.700 0.029 0.000 0.750 122 E HN 0.764 nan 8.360 nan 0.000 0.452 123 Q N 0.134 119.894 119.800 -0.067 0.000 2.197 123 Q HA -0.181 4.159 4.340 0.000 0.000 0.207 123 Q C 2.290 178.345 176.000 0.092 0.000 0.984 123 Q CA 1.477 57.201 55.803 -0.132 0.000 0.869 123 Q CB -0.108 28.459 28.738 -0.284 0.000 0.906 123 Q HN 0.454 nan 8.270 nan 0.000 0.426 124 I N 0.434 121.051 120.570 0.078 0.000 2.353 124 I HA -0.201 3.969 4.170 0.000 0.000 0.248 124 I C 1.926 178.108 176.117 0.109 0.000 1.119 124 I CA 0.936 62.310 61.300 0.122 0.000 1.417 124 I CB -0.243 37.807 38.000 0.084 0.000 1.078 124 I HN 0.192 nan 8.210 nan 0.000 0.421 125 E N 0.917 121.150 120.200 0.056 0.000 2.110 125 E HA -0.164 4.186 4.350 0.000 0.000 0.193 125 E C 1.548 178.188 176.600 0.067 0.000 0.988 125 E CA 0.801 57.215 56.400 0.024 0.000 0.804 125 E CB 0.005 29.702 29.700 -0.006 0.000 0.745 125 E HN 0.320 nan 8.360 nan 0.000 0.458 126 R N 1.010 121.587 120.500 0.128 0.000 2.363 126 R HA 0.134 4.475 4.340 0.000 0.000 0.236 126 R C -0.402 176.052 176.300 0.256 0.000 0.966 126 R CA -0.081 56.132 56.100 0.188 0.000 1.100 126 R CB -0.371 30.067 30.300 0.229 0.000 1.125 126 R HN 0.033 nan 8.270 nan 0.000 0.514 127 R N -0.358 120.268 120.500 0.210 0.000 2.331 127 R HA -0.187 4.154 4.340 0.000 0.000 0.335 127 R C -1.026 175.344 176.300 0.118 0.000 1.089 127 R CA 0.542 56.730 56.100 0.147 0.000 0.921 127 R CB -1.866 28.464 30.300 0.050 0.000 2.657 127 R HN 0.111 nan 8.270 nan 0.000 0.496 128 F N -0.127 119.847 119.950 0.039 0.000 2.726 128 F HA 0.649 5.176 4.527 0.000 0.000 0.324 128 F C 0.284 176.101 175.800 0.029 0.000 1.140 128 F CA -0.676 57.341 58.000 0.028 0.000 0.964 128 F CB 1.301 40.313 39.000 0.020 0.000 1.399 128 F HN 0.375 nan 8.300 nan 0.000 0.491 129 A N 1.415 124.378 122.820 0.238 0.000 2.898 129 A HA 0.329 4.649 4.320 0.000 0.000 0.288 129 A C 1.024 178.685 177.584 0.128 0.000 1.771 129 A CA 0.026 52.145 52.037 0.135 0.000 1.383 129 A CB -1.184 17.885 19.000 0.115 0.000 1.028 129 A HN 0.656 nan 8.150 nan 0.000 0.595 130 V N 3.118 123.099 119.914 0.113 0.000 2.277 130 V HA -0.356 3.764 4.120 0.000 0.000 0.253 130 V C 2.679 178.813 176.094 0.067 0.000 1.067 130 V CA 2.661 65.016 62.300 0.092 0.000 1.047 130 V CB -0.912 30.964 31.823 0.088 0.000 0.649 130 V HN 1.010 nan 8.190 nan 0.000 0.447 131 R N 0.247 120.783 120.500 0.059 0.000 2.147 131 R HA -0.225 4.115 4.340 0.000 0.000 0.225 131 R C 2.519 178.843 176.300 0.039 0.000 1.120 131 R CA 2.392 58.520 56.100 0.048 0.000 0.891 131 R CB -0.450 29.877 30.300 0.044 0.000 0.822 131 R HN 0.370 nan 8.270 nan 0.000 0.433 132 R N -0.038 120.488 120.500 0.043 0.000 2.237 132 R HA -0.052 4.288 4.340 0.000 0.000 0.219 132 R C 2.039 178.358 176.300 0.031 0.000 1.080 132 R CA 1.067 57.188 56.100 0.035 0.000 0.995 132 R CB -0.195 30.129 30.300 0.040 0.000 0.875 132 R HN 0.457 nan 8.270 nan 0.000 0.462 133 A N 0.837 123.683 122.820 0.045 0.000 1.940 133 A HA -0.148 4.172 4.320 0.000 0.000 0.219 133 A C 1.986 179.568 177.584 -0.003 0.000 1.176 133 A CA 1.276 53.329 52.037 0.027 0.000 0.631 133 A CB -0.356 18.673 19.000 0.048 0.000 0.814 133 A HN 0.356 nan 8.150 nan 0.000 0.446 134 I N -1.244 119.325 120.570 -0.003 0.000 2.500 134 I HA -0.146 4.024 4.170 0.000 0.000 0.252 134 I C 2.499 178.592 176.117 -0.039 0.000 1.142 134 I CA 0.895 62.179 61.300 -0.027 0.000 1.451 134 I CB -0.294 37.687 38.000 -0.031 0.000 1.093 134 I HN 0.191 nan 8.210 nan 0.000 0.430 135 K N 1.423 121.808 120.400 -0.025 0.000 2.009 135 K HA -0.214 4.106 4.320 0.000 0.000 0.210 135 K C 2.019 178.605 176.600 -0.025 0.000 1.049 135 K CA 1.855 58.126 56.287 -0.026 0.000 0.929 135 K CB -0.248 32.248 32.500 -0.006 0.000 0.714 135 K HN 0.425 nan 8.250 nan 0.000 0.440 136 Q N -0.496 119.294 119.800 -0.016 0.000 2.167 136 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 136 Q C 2.093 178.077 176.000 -0.027 0.000 0.970 136 Q CA 1.119 56.912 55.803 -0.017 0.000 0.855 136 Q CB -0.116 28.615 28.738 -0.012 0.000 0.911 136 Q HN 0.353 nan 8.270 nan 0.000 0.438 137 A N 0.652 123.452 122.820 -0.034 0.000 1.873 137 A HA -0.179 4.141 4.320 0.000 0.000 0.218 137 A C 2.345 179.906 177.584 -0.038 0.000 1.193 137 A CA 1.678 53.691 52.037 -0.040 0.000 0.629 137 A CB -0.837 18.136 19.000 -0.045 0.000 0.826 137 A HN 0.214 nan 8.150 nan 0.000 0.447 138 V N -0.321 119.567 119.914 -0.044 0.000 2.358 138 V HA -0.237 3.883 4.120 0.000 0.000 0.246 138 V C 2.703 178.779 176.094 -0.029 0.000 1.047 138 V CA 2.256 64.531 62.300 -0.043 0.000 1.035 138 V CB -0.721 31.058 31.823 -0.072 0.000 0.658 138 V HN 0.710 nan 8.190 nan 0.000 0.452 139 Q N 0.405 120.189 119.800 -0.027 0.000 2.291 139 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 139 Q C 2.210 178.202 176.000 -0.013 0.000 0.976 139 Q CA 1.698 57.491 55.803 -0.016 0.000 0.875 139 Q CB -0.414 28.317 28.738 -0.013 0.000 0.927 139 Q HN 0.571 nan 8.270 nan 0.000 0.450 140 R N -1.057 119.433 120.500 -0.018 0.000 2.062 140 R HA -0.065 4.275 4.340 0.000 0.000 0.229 140 R C 1.814 178.105 176.300 -0.015 0.000 1.128 140 R CA 1.481 57.570 56.100 -0.018 0.000 0.960 140 R CB -0.061 30.224 30.300 -0.026 0.000 0.855 140 R HN 0.256 nan 8.270 nan 0.000 0.432 141 V N 1.233 121.139 119.914 -0.014 0.000 2.379 141 V HA -0.236 3.884 4.120 0.000 0.000 0.245 141 V C 2.530 178.624 176.094 0.000 0.000 1.044 141 V CA 1.376 63.671 62.300 -0.008 0.000 1.036 141 V CB -0.376 31.445 31.823 -0.005 0.000 0.664 141 V HN 0.308 nan 8.190 nan 0.000 0.453 142 M N -0.047 119.555 119.600 0.004 0.000 2.086 142 M HA -0.170 4.310 4.480 0.000 0.000 0.261 142 M C 2.199 178.504 176.300 0.009 0.000 1.067 142 M CA 1.718 57.025 55.300 0.012 0.000 1.116 142 M CB -1.193 31.414 32.600 0.012 0.000 1.348 142 M HN 0.476 nan 8.290 nan 0.000 0.407 143 E N -0.330 119.871 120.200 0.002 0.000 2.274 143 E HA -0.121 4.229 4.350 0.000 0.000 0.194 143 E C 2.078 178.677 176.600 -0.001 0.000 0.996 143 E CA 0.894 57.295 56.400 0.001 0.000 0.840 143 E CB 0.253 29.953 29.700 -0.001 0.000 0.772 143 E HN 0.364 nan 8.360 nan 0.000 0.491 144 S N -0.876 114.822 115.700 -0.004 0.000 2.361 144 S HA -0.070 4.400 4.470 0.000 0.000 0.214 144 S C 1.373 175.969 174.600 -0.006 0.000 1.034 144 S CA 1.722 59.918 58.200 -0.007 0.000 1.025 144 S CB -0.063 63.131 63.200 -0.011 0.000 0.996 144 S HN 0.402 nan 8.310 nan 0.000 0.422 145 G N -0.379 108.418 108.800 -0.006 0.000 4.887 145 G HA2 0.526 4.486 3.960 0.000 0.000 0.220 145 G HA3 0.526 4.486 3.960 0.000 0.000 0.220 145 G C -0.305 174.588 174.900 -0.011 0.000 0.775 145 G CA 0.305 45.400 45.100 -0.008 0.000 1.041 145 G HN 0.753 nan 8.290 nan 0.000 0.627 146 A N 0.276 123.095 122.820 -0.001 0.000 2.326 146 A HA 0.923 5.244 4.320 0.000 0.000 0.303 146 A C 0.571 178.176 177.584 0.035 0.000 1.164 146 A CA -0.553 51.485 52.037 0.002 0.000 0.929 146 A CB 0.968 19.977 19.000 0.014 0.000 1.363 146 A HN 0.118 nan 8.150 nan 0.000 0.498 147 K N -0.679 119.769 120.400 0.079 0.000 2.644 147 K HA 0.396 4.716 4.320 0.000 0.000 0.198 147 K C -0.250 176.546 176.600 0.327 0.000 1.113 147 K CA 0.434 56.829 56.287 0.179 0.000 1.073 147 K CB 1.287 33.904 32.500 0.195 0.000 0.811 147 K HN 1.022 nan 8.250 nan 0.000 0.508 148 G N 0.861 109.809 108.800 0.247 0.000 2.174 148 G HA2 0.498 4.458 3.960 0.000 0.000 0.312 148 G HA3 0.498 4.458 3.960 0.000 0.000 0.312 148 G C -1.820 173.178 174.900 0.163 0.000 1.663 148 G CA -0.494 44.746 45.100 0.234 0.000 0.920 148 G HN 0.124 nan 8.290 nan 0.000 0.664 149 A N 1.964 124.834 122.820 0.083 0.000 2.455 149 A HA 0.931 5.251 4.320 0.000 0.000 0.300 149 A C -0.658 176.921 177.584 -0.008 0.000 1.040 149 A CA -0.831 51.236 52.037 0.051 0.000 0.697 149 A CB 2.193 21.203 19.000 0.017 0.000 1.265 149 A HN 0.931 nan 8.150 nan 0.000 0.407 150 K N 2.206 122.619 120.400 0.022 0.000 2.652 150 K HA 0.596 4.916 4.320 0.000 0.000 0.249 150 K C -2.023 174.581 176.600 0.008 0.000 0.986 150 K CA -0.292 55.950 56.287 -0.074 0.000 0.867 150 K CB 1.756 34.181 32.500 -0.125 0.000 1.201 150 K HN 0.497 nan 8.250 nan 0.000 0.450 151 V N 5.898 125.749 119.914 -0.106 0.000 2.588 151 V HA 0.596 4.716 4.120 0.000 0.000 0.304 151 V C -0.566 175.474 176.094 -0.090 0.000 1.042 151 V CA -0.736 61.536 62.300 -0.047 0.000 0.877 151 V CB 1.799 33.592 31.823 -0.051 0.000 0.996 151 V HN 0.692 nan 8.190 nan 0.000 0.425 152 I N 4.703 125.271 120.570 -0.004 0.000 2.607 152 I HA 0.595 4.765 4.170 0.000 0.000 0.290 152 I C -0.518 175.639 176.117 0.066 0.000 1.129 152 I CA -0.963 60.350 61.300 0.021 0.000 1.042 152 I CB 2.387 40.425 38.000 0.064 0.000 1.242 152 I HN 0.525 nan 8.210 nan 0.000 0.421 153 V N 2.289 122.242 119.914 0.065 0.000 2.994 153 V HA 0.961 5.081 4.120 0.000 0.000 0.318 153 V C -0.165 175.986 176.094 0.096 0.000 1.085 153 V CA -0.452 61.895 62.300 0.078 0.000 0.998 153 V CB 1.752 33.613 31.823 0.064 0.000 1.063 153 V HN 0.857 nan 8.190 nan 0.000 0.447 154 S N 0.258 116.018 115.700 0.101 0.000 2.537 154 S HA 0.997 5.467 4.470 0.000 0.000 0.270 154 S C -0.108 174.552 174.600 0.101 0.000 1.142 154 S CA -0.002 58.259 58.200 0.102 0.000 0.870 154 S CB 1.154 64.419 63.200 0.108 0.000 1.112 154 S HN 2.780 nan 8.310 nan 0.000 0.466 155 G N 1.682 110.540 108.800 0.097 0.000 2.298 155 G HA2 0.087 4.047 3.960 0.000 0.000 0.309 155 G HA3 0.087 4.047 3.960 0.000 0.000 0.309 155 G C -1.528 173.440 174.900 0.113 0.000 1.279 155 G CA -1.222 43.941 45.100 0.106 0.000 1.042 155 G HN 0.863 nan 8.290 nan 0.000 0.480 156 R N 0.452 121.045 120.500 0.155 0.000 2.402 156 R HA 0.201 4.541 4.340 0.000 0.000 0.331 156 R C 0.291 176.662 176.300 0.118 0.000 1.040 156 R CA -0.181 55.993 56.100 0.125 0.000 0.980 156 R CB 0.104 30.508 30.300 0.173 0.000 0.967 156 R HN 0.309 nan 8.270 nan 0.000 0.440 157 I N 3.626 124.216 120.570 0.034 0.000 2.270 157 I HA 0.094 4.264 4.170 0.000 0.000 0.300 157 I C 1.423 177.506 176.117 -0.057 0.000 1.186 157 I CA 0.536 61.856 61.300 0.032 0.000 1.431 157 I CB -0.441 37.579 38.000 0.033 0.000 1.485 157 I HN 1.029 nan 8.210 nan 0.000 0.650 158 G N 4.031 112.760 108.800 -0.117 0.000 2.232 158 G HA2 -0.146 3.814 3.960 0.000 0.000 0.226 158 G HA3 -0.146 3.814 3.960 0.000 0.000 0.226 158 G C 0.808 175.261 174.900 -0.745 0.000 0.996 158 G CA -0.036 44.912 45.100 -0.253 0.000 0.626 158 G HN 1.286 nan 8.290 nan 0.000 0.509 159 G N -0.985 107.255 108.800 -0.933 0.000 2.188 159 G HA2 0.439 4.399 3.960 0.000 0.000 0.112 159 G HA3 0.439 4.399 3.960 0.000 0.000 0.112 159 G C 0.298 174.983 174.900 -0.359 0.000 1.048 159 G CA 0.972 45.478 45.100 -0.989 0.000 0.720 159 G HN 2.106 nan 8.290 nan 0.000 0.487 160 A N 0.073 122.758 122.820 -0.225 0.000 2.331 160 A HA 0.765 5.085 4.320 0.000 0.000 0.283 160 A C 1.183 178.735 177.584 -0.053 0.000 1.142 160 A CA 0.582 52.556 52.037 -0.106 0.000 0.812 160 A CB 0.526 19.484 19.000 -0.071 0.000 1.074 160 A HN 0.396 nan 8.150 nan 0.000 0.497 161 E N 0.884 121.065 120.200 -0.032 0.000 2.026 161 E HA -0.227 4.123 4.350 0.000 0.000 0.206 161 E C 0.487 177.090 176.600 0.005 0.000 1.028 161 E CA 1.424 57.820 56.400 -0.007 0.000 0.845 161 E CB -0.130 29.567 29.700 -0.005 0.000 0.772 161 E HN 0.764 nan 8.360 nan 0.000 0.462 162 Q N 0.681 120.482 119.800 0.002 0.000 2.300 162 Q HA 0.167 4.507 4.340 0.000 0.000 0.280 162 Q C -0.674 175.336 176.000 0.016 0.000 1.033 162 Q CA 0.050 55.859 55.803 0.010 0.000 0.903 162 Q CB 1.023 29.765 28.738 0.007 0.000 1.195 162 Q HN 0.259 nan 8.270 nan 0.000 0.386 163 A N 4.429 127.265 122.820 0.027 0.000 2.261 163 A HA 0.643 4.963 4.320 0.000 0.000 0.275 163 A C -0.042 177.565 177.584 0.038 0.000 1.246 163 A CA 0.298 52.358 52.037 0.039 0.000 0.810 163 A CB 0.406 19.434 19.000 0.047 0.000 1.168 163 A HN 0.849 nan 8.150 nan 0.000 0.506 164 R N -3.160 117.370 120.500 0.050 0.000 2.829 164 R HA 0.489 4.829 4.340 0.000 0.000 0.284 164 R C -1.822 174.519 176.300 0.069 0.000 1.006 164 R CA 0.233 56.364 56.100 0.052 0.000 0.844 164 R CB 1.133 31.460 30.300 0.046 0.000 1.309 164 R HN 1.021 nan 8.270 nan 0.000 0.494 165 T N 0.897 115.497 114.554 0.077 0.000 3.335 165 T HA 0.270 4.620 4.350 0.000 0.000 0.321 165 T C -1.750 173.022 174.700 0.120 0.000 0.960 165 T CA -0.536 61.623 62.100 0.098 0.000 1.034 165 T CB 1.198 70.128 68.868 0.104 0.000 1.040 165 T HN 0.515 nan 8.240 nan 0.000 0.454 166 E N 3.786 124.057 120.200 0.118 0.000 2.167 166 E HA 0.441 4.791 4.350 0.000 0.000 0.284 166 E C -1.192 175.510 176.600 0.171 0.000 1.016 166 E CA -0.529 55.952 56.400 0.134 0.000 0.817 166 E CB 0.545 30.300 29.700 0.093 0.000 1.080 166 E HN 0.646 nan 8.360 nan 0.000 0.397 167 W N 4.477 125.789 121.300 0.020 0.000 2.365 167 W HA 0.605 5.265 4.660 0.000 0.000 0.316 167 W C -1.044 175.482 176.519 0.012 0.000 1.164 167 W CA -0.367 56.986 57.345 0.012 0.000 1.204 167 W CB 0.962 30.423 29.460 0.002 0.000 1.213 167 W HN 0.568 nan 8.180 nan 0.000 0.539 168 A N 4.522 126.925 122.820 -0.696 0.000 2.500 168 A HA 0.821 5.141 4.320 0.000 0.000 0.291 168 A C -1.385 175.716 177.584 -0.804 0.000 1.048 168 A CA -0.018 51.633 52.037 -0.643 0.000 0.791 168 A CB 0.419 19.276 19.000 -0.238 0.000 1.309 168 A HN 1.491 nan 8.150 nan 0.000 0.397 169 A N 1.541 123.849 122.820 -0.853 0.000 2.536 169 A HA 0.960 5.280 4.320 0.000 0.000 0.293 169 A C -0.943 176.472 177.584 -0.282 0.000 1.119 169 A CA -0.148 51.569 52.037 -0.535 0.000 0.654 169 A CB 1.327 19.962 19.000 -0.609 0.000 1.291 169 A HN 1.483 nan 8.150 nan 0.000 0.439 170 Q N -1.329 118.389 119.800 -0.136 0.000 2.702 170 Q HA 0.490 4.830 4.340 0.000 0.000 0.289 170 Q C 0.032 176.032 176.000 -0.001 0.000 0.923 170 Q CA 0.386 56.166 55.803 -0.040 0.000 0.787 170 Q CB 1.646 30.366 28.738 -0.030 0.000 1.476 170 Q HN 2.901 nan 8.270 nan 0.000 0.402 171 G N 1.501 110.315 108.800 0.022 0.000 2.525 171 G HA2 -0.231 3.729 3.960 0.000 0.000 0.248 171 G HA3 -0.231 3.729 3.960 0.000 0.000 0.248 171 G C -1.142 173.767 174.900 0.015 0.000 1.238 171 G CA -0.152 44.971 45.100 0.038 0.000 0.926 171 G HN 0.567 nan 8.290 nan 0.000 0.574 172 R N -0.741 119.756 120.500 -0.004 0.000 2.445 172 R HA 0.579 4.919 4.340 0.000 0.000 0.308 172 R C -0.857 175.304 176.300 -0.232 0.000 0.961 172 R CA -0.626 55.389 56.100 -0.141 0.000 0.862 172 R CB 2.198 32.348 30.300 -0.250 0.000 1.144 172 R HN 0.507 nan 8.270 nan 0.000 0.447 173 V N 3.847 123.650 119.914 -0.186 0.000 2.462 173 V HA 0.183 4.303 4.120 0.000 0.000 0.257 173 V C -2.299 173.736 176.094 -0.099 0.000 0.944 173 V CA -1.312 60.915 62.300 -0.122 0.000 0.903 173 V CB 1.113 32.935 31.823 -0.003 0.000 1.128 173 V HN 0.685 nan 8.190 nan 0.000 0.486 174 P HA 0.208 nan 4.420 nan 0.000 0.256 174 P C 0.995 178.336 177.300 0.067 0.000 1.688 174 P CA 0.078 63.145 63.100 -0.056 0.000 1.162 174 P CB 0.638 32.266 31.700 -0.121 0.000 1.870 175 L N 1.374 122.661 121.223 0.106 0.000 2.362 175 L HA -0.115 4.225 4.340 0.000 0.000 0.219 175 L C 1.475 178.399 176.870 0.090 0.000 1.134 175 L CA 1.073 55.987 54.840 0.124 0.000 0.807 175 L CB -0.246 41.858 42.059 0.075 0.000 0.927 175 L HN 0.439 nan 8.230 nan 0.000 0.447 176 H N -1.203 117.916 119.070 0.082 0.000 2.533 176 H HA 0.169 4.725 4.556 0.000 0.000 0.271 176 H C -0.130 175.314 175.328 0.193 0.000 1.000 176 H CA 0.171 56.275 56.048 0.093 0.000 1.149 176 H CB 0.152 29.926 29.762 0.020 0.000 1.375 176 H HN 0.212 nan 8.280 nan 0.000 0.582 177 T N 2.198 116.912 114.554 0.268 0.000 2.792 177 T HA 0.130 4.480 4.350 0.000 0.000 0.280 177 T C 1.368 176.163 174.700 0.159 0.000 0.990 177 T CA -0.609 61.606 62.100 0.192 0.000 0.960 177 T CB 2.024 70.960 68.868 0.113 0.000 0.939 177 T HN -0.020 nan 8.240 nan 0.000 0.439 178 L N 2.695 123.953 121.223 0.059 0.000 1.948 178 L HA -0.025 4.315 4.340 0.000 0.000 0.212 178 L C 1.859 178.714 176.870 -0.026 0.000 1.074 178 L CA 1.752 56.527 54.840 -0.109 0.000 0.753 178 L CB -0.823 41.127 42.059 -0.182 0.000 0.888 178 L HN 0.747 nan 8.230 nan 0.000 0.432 179 R N 0.463 120.971 120.500 0.013 0.000 2.808 179 R HA 0.201 4.542 4.340 0.000 0.000 0.248 179 R C 0.392 176.779 176.300 0.145 0.000 1.539 179 R CA 0.729 56.858 56.100 0.049 0.000 1.071 179 R CB -0.320 30.008 30.300 0.047 0.000 1.172 179 R HN 0.286 nan 8.270 nan 0.000 0.579 180 A N 2.903 125.821 122.820 0.163 0.000 1.999 180 A HA 0.051 4.371 4.320 0.000 0.000 0.190 180 A C 0.515 178.200 177.584 0.168 0.000 1.737 180 A CA 0.084 52.343 52.037 0.370 0.000 1.257 180 A CB 0.157 19.399 19.000 0.405 0.000 1.401 180 A HN 0.672 nan 8.150 nan 0.000 0.430 181 N N 0.189 118.929 118.700 0.066 0.000 2.696 181 N HA -0.152 4.588 4.740 0.000 0.000 0.256 181 N C -0.758 174.764 175.510 0.019 0.000 1.031 181 N CA 0.797 53.843 53.050 -0.006 0.000 0.730 181 N CB -1.830 36.613 38.487 -0.073 0.000 0.894 181 N HN 0.553 nan 8.380 nan 0.000 0.544 182 I N 0.132 120.765 120.570 0.105 0.000 2.315 182 I HA 0.158 4.328 4.170 0.000 0.000 0.291 182 I C 0.618 176.781 176.117 0.077 0.000 1.006 182 I CA -0.807 60.582 61.300 0.149 0.000 1.265 182 I CB 0.887 39.049 38.000 0.270 0.000 1.387 182 I HN 0.162 nan 8.210 nan 0.000 0.475 183 D N 5.805 126.232 120.400 0.044 0.000 2.308 183 D HA 0.065 4.705 4.640 0.000 0.000 0.251 183 D C -0.853 175.442 176.300 -0.007 0.000 1.127 183 D CA 0.093 54.102 54.000 0.014 0.000 0.876 183 D CB 0.679 41.474 40.800 -0.008 0.000 1.176 183 D HN 0.290 nan 8.370 nan 0.000 0.446 184 Y N 1.722 121.936 120.300 -0.143 0.000 2.335 184 Y HA 0.511 5.061 4.550 0.000 0.000 0.323 184 Y C 0.491 176.326 175.900 -0.109 0.000 1.224 184 Y CA -0.274 57.688 58.100 -0.231 0.000 1.241 184 Y CB 1.649 40.003 38.460 -0.177 0.000 1.235 184 Y HN 0.381 nan 8.280 nan 0.000 0.492 185 G N 5.789 114.128 108.800 -0.768 0.000 3.329 185 G HA2 0.309 4.269 3.960 0.000 0.000 0.313 185 G HA3 0.309 4.269 3.960 0.000 0.000 0.313 185 G C -2.085 172.586 174.900 -0.382 0.000 1.611 185 G CA -0.393 44.478 45.100 -0.382 0.000 0.991 185 G HN 0.495 nan 8.290 nan 0.000 0.508 186 F N 3.055 122.861 119.950 -0.241 0.000 2.404 186 F HA 0.825 5.352 4.527 0.000 0.000 0.339 186 F C -0.050 175.748 175.800 -0.004 0.000 1.105 186 F CA -1.178 56.791 58.000 -0.052 0.000 1.087 186 F CB 1.810 40.946 39.000 0.228 0.000 1.143 186 F HN 0.597 nan 8.300 nan 0.000 0.491 187 A N 6.122 128.427 122.820 -0.859 0.000 2.549 187 A HA 0.691 5.011 4.320 0.000 0.000 0.297 187 A C -1.951 175.178 177.584 -0.758 0.000 1.061 187 A CA -0.774 50.824 52.037 -0.733 0.000 0.690 187 A CB 1.213 20.038 19.000 -0.292 0.000 1.287 187 A HN 0.649 nan 8.150 nan 0.000 0.402 188 L N 0.396 121.297 121.223 -0.537 0.000 2.431 188 L HA 0.859 5.199 4.340 0.000 0.000 0.260 188 L C 0.603 177.365 176.870 -0.179 0.000 1.098 188 L CA -0.051 54.606 54.840 -0.305 0.000 0.800 188 L CB 1.206 43.132 42.059 -0.223 0.000 1.210 188 L HN 1.157 nan 8.230 nan 0.000 0.465 189 A N 1.476 124.228 122.820 -0.113 0.000 2.497 189 A HA 0.526 4.846 4.320 0.000 0.000 0.280 189 A C -0.570 176.957 177.584 -0.094 0.000 1.065 189 A CA -0.692 51.293 52.037 -0.087 0.000 0.781 189 A CB 0.854 19.822 19.000 -0.053 0.000 1.289 189 A HN 0.656 nan 8.150 nan 0.000 0.415 190 R N 1.917 122.354 120.500 -0.105 0.000 2.210 190 R HA 0.482 4.822 4.340 0.000 0.000 0.338 190 R C -0.038 176.155 176.300 -0.179 0.000 1.062 190 R CA 0.165 56.190 56.100 -0.125 0.000 0.902 190 R CB 1.004 31.243 30.300 -0.101 0.000 1.050 190 R HN 0.794 nan 8.270 nan 0.000 0.461 191 T N -1.374 112.998 114.554 -0.305 0.000 2.885 191 T HA 0.160 4.510 4.350 0.000 0.000 0.285 191 T C 1.116 175.500 174.700 -0.526 0.000 1.019 191 T CA -0.855 60.902 62.100 -0.571 0.000 1.010 191 T CB 1.902 70.023 68.868 -1.244 0.000 1.022 191 T HN 0.379 nan 8.240 nan 0.000 0.466 192 T N 1.029 115.346 114.554 -0.394 0.000 2.996 192 T HA -0.067 4.283 4.350 0.000 0.000 0.271 192 T C 0.654 175.320 174.700 -0.057 0.000 1.126 192 T CA 1.399 63.420 62.100 -0.131 0.000 1.103 192 T CB -0.738 68.142 68.868 0.020 0.000 0.870 192 T HN 0.879 nan 8.240 nan 0.000 0.528 193 Y N -0.763 119.543 120.300 0.011 0.000 2.612 193 Y HA 0.668 5.218 4.550 0.000 0.000 0.250 193 Y C 0.927 176.835 175.900 0.013 0.000 1.175 193 Y CA -0.680 57.426 58.100 0.011 0.000 1.205 193 Y CB 0.033 38.500 38.460 0.012 0.000 1.201 193 Y HN 0.145 nan 8.280 nan 0.000 0.532 194 G N -0.016 108.720 108.800 -0.107 0.000 2.295 194 G HA2 0.176 4.136 3.960 0.000 0.000 0.155 194 G HA3 0.176 4.136 3.960 0.000 0.000 0.155 194 G C -1.415 173.431 174.900 -0.091 0.000 1.307 194 G CA -0.309 44.772 45.100 -0.032 0.000 1.140 194 G HN 0.201 nan 8.290 nan 0.000 0.470 195 V N 0.802 120.704 119.914 -0.020 0.000 3.204 195 V HA 0.962 5.082 4.120 0.000 0.000 0.316 195 V C -0.396 175.707 176.094 0.014 0.000 1.160 195 V CA -0.885 61.404 62.300 -0.018 0.000 1.044 195 V CB 1.917 33.750 31.823 0.018 0.000 1.136 195 V HN 1.154 nan 8.190 nan 0.000 0.455 196 L N 0.868 122.104 121.223 0.021 0.000 2.705 196 L HA 0.619 4.959 4.340 0.000 0.000 0.260 196 L C -0.245 176.658 176.870 0.055 0.000 0.921 196 L CA 0.168 55.038 54.840 0.050 0.000 0.948 196 L CB 1.331 43.413 42.059 0.039 0.000 1.427 196 L HN 0.894 nan 8.230 nan 0.000 0.432 197 G N 2.884 111.742 108.800 0.097 0.000 2.412 197 G HA2 0.617 4.577 3.960 0.000 0.000 0.318 197 G HA3 0.617 4.577 3.960 0.000 0.000 0.318 197 G C -1.226 173.739 174.900 0.109 0.000 1.146 197 G CA -0.340 44.848 45.100 0.147 0.000 0.882 197 G HN 0.361 nan 8.290 nan 0.000 0.501 198 V N 1.359 121.338 119.914 0.110 0.000 2.623 198 V HA 0.490 4.610 4.120 0.000 0.000 0.304 198 V C -0.346 175.807 176.094 0.098 0.000 1.054 198 V CA -0.848 61.480 62.300 0.047 0.000 0.882 198 V CB 1.958 33.742 31.823 -0.064 0.000 1.002 198 V HN 0.771 nan 8.190 nan 0.000 0.424 199 K N 2.592 123.035 120.400 0.072 0.000 2.375 199 K HA 0.928 5.248 4.320 0.000 0.000 0.249 199 K C -0.874 175.700 176.600 -0.044 0.000 0.942 199 K CA -0.671 55.623 56.287 0.013 0.000 0.806 199 K CB 2.729 35.357 32.500 0.214 0.000 1.227 199 K HN 0.828 nan 8.250 nan 0.000 0.430 200 A N 2.234 124.895 122.820 -0.264 0.000 2.455 200 A HA 0.661 4.981 4.320 0.000 0.000 0.300 200 A C -1.978 175.432 177.584 -0.290 0.000 1.040 200 A CA -0.609 51.339 52.037 -0.150 0.000 0.697 200 A CB 0.781 19.685 19.000 -0.160 0.000 1.265 200 A HN 0.615 nan 8.150 nan 0.000 0.407 201 Y N 2.395 122.647 120.300 -0.080 0.000 2.329 201 Y HA 0.546 5.096 4.550 0.000 0.000 0.328 201 Y C -0.389 175.527 175.900 0.027 0.000 0.992 201 Y CA -1.022 57.077 58.100 -0.001 0.000 1.151 201 Y CB 1.908 40.389 38.460 0.035 0.000 1.150 201 Y HN 0.471 nan 8.280 nan 0.000 0.450 202 I N 4.909 125.570 120.570 0.151 0.000 2.420 202 I HA 0.159 4.329 4.170 0.000 0.000 0.282 202 I C -0.683 175.535 176.117 0.167 0.000 1.019 202 I CA -1.018 60.357 61.300 0.126 0.000 1.130 202 I CB 0.804 38.830 38.000 0.043 0.000 1.262 202 I HN 0.440 nan 8.210 nan 0.000 0.454 203 F N 7.479 127.466 119.950 0.062 0.000 2.438 203 F HA 0.506 5.033 4.527 0.000 0.000 0.356 203 F C -0.127 175.692 175.800 0.032 0.000 1.099 203 F CA 0.200 58.233 58.000 0.055 0.000 1.185 203 F CB 0.828 39.864 39.000 0.060 0.000 1.115 203 F HN 0.401 nan 8.300 nan 0.000 0.526 204 L N 3.677 124.450 121.223 -0.751 0.000 3.794 204 L HA 0.451 4.791 4.340 0.000 0.000 0.185 204 L C 1.321 177.752 176.870 -0.731 0.000 1.179 204 L CA -0.212 54.258 54.840 -0.617 0.000 0.903 204 L CB -0.986 40.914 42.059 -0.265 0.000 1.582 204 L HN 0.658 nan 8.230 nan 0.000 0.677 205 G N 0.247 108.803 108.800 -0.407 0.000 2.732 205 G HA2 0.297 4.257 3.960 0.000 0.000 0.244 205 G HA3 0.297 4.257 3.960 0.000 0.000 0.244 205 G C -0.755 174.015 174.900 -0.217 0.000 1.226 205 G CA 0.234 45.184 45.100 -0.250 0.000 0.860 205 G HN 0.417 nan 8.290 nan 0.000 0.583 206 E N -1.340 118.815 120.200 -0.075 0.000 2.390 206 E HA 0.445 4.795 4.350 0.000 0.000 0.280 206 E C -0.346 176.269 176.600 0.025 0.000 0.992 206 E CA -0.641 55.778 56.400 0.031 0.000 0.790 206 E CB 1.960 31.713 29.700 0.088 0.000 1.248 206 E HN 0.833 nan 8.360 nan 0.000 0.447 207 V N 0.000 119.940 119.914 0.043 0.000 2.409 207 V HA 0.000 4.120 4.120 0.000 0.000 0.244 207 V CA 0.000 62.316 62.300 0.026 0.000 1.235 207 V CB 0.000 31.836 31.823 0.021 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556