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 3d5c_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 -0.375 118.332 118.700 0.010 0.000 3.234 3 N HA 0.259 4.999 4.740 -0.000 0.000 0.237 3 N C -0.903 174.607 175.510 -0.000 0.000 1.372 3 N CA 0.064 53.114 53.050 -0.000 0.000 1.273 3 N CB 0.056 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 2.033 122.418 120.400 -0.025 0.000 6.098 4 K HA -0.120 4.200 4.320 -0.000 0.000 0.538 4 K C -0.304 176.268 176.600 -0.046 0.000 1.338 4 K CA 0.036 56.293 56.287 -0.050 0.000 1.473 4 K CB -1.376 31.130 32.500 0.010 0.000 1.815 4 K HN 0.486 nan 8.250 nan 0.000 0.359 5 I N 0.675 121.177 120.570 -0.114 0.000 2.948 5 I HA -0.022 4.148 4.170 -0.000 0.000 0.290 5 I C 0.922 177.018 176.117 -0.035 0.000 1.226 5 I CA 0.216 61.465 61.300 -0.084 0.000 1.413 5 I CB 0.261 38.181 38.000 -0.134 0.000 1.352 5 I HN 0.610 nan 8.210 nan 0.000 0.597 6 H N 7.990 126.979 119.070 -0.134 0.000 3.217 6 H HA 0.053 4.609 4.556 -0.000 0.000 0.272 6 H C -1.488 173.755 175.328 -0.142 0.000 0.929 6 H CA -0.985 54.934 56.048 -0.215 0.000 1.425 6 H CB 0.738 30.312 29.762 -0.313 0.000 1.505 6 H HN 0.486 nan 8.280 nan 0.000 0.542 7 P HA -0.254 nan 4.420 nan 0.000 0.217 7 P C 1.721 178.883 177.300 -0.230 0.000 1.151 7 P CA 0.917 63.950 63.100 -0.113 0.000 0.849 7 P CB 0.320 32.054 31.700 0.057 0.000 0.787 8 I N 0.336 120.495 120.570 -0.685 0.000 2.127 8 I HA -0.144 4.026 4.170 -0.000 0.000 0.241 8 I C 2.667 178.621 176.117 -0.273 0.000 1.075 8 I CA 2.129 63.143 61.300 -0.477 0.000 1.334 8 I CB -2.294 35.362 38.000 -0.573 0.000 1.040 8 I HN 0.034 nan 8.210 nan 0.000 0.405 9 G N -0.493 108.174 108.800 -0.222 0.000 2.586 9 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.215 9 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.215 9 G C 1.506 176.400 174.900 -0.009 0.000 1.128 9 G CA 0.099 45.145 45.100 -0.089 0.000 0.774 9 G HN 0.313 nan 8.290 nan 0.000 0.543 10 F N 0.906 120.747 119.950 -0.182 0.000 2.530 10 F HA 0.292 4.819 4.527 -0.000 0.000 0.292 10 F C 2.022 177.748 175.800 -0.122 0.000 1.109 10 F CA 0.080 58.000 58.000 -0.133 0.000 1.450 10 F CB 0.400 39.327 39.000 -0.122 0.000 1.114 10 F HN -0.052 nan 8.300 nan 0.000 0.560 11 R N 0.314 120.687 120.500 -0.211 0.000 2.362 11 R HA 0.122 4.462 4.340 -0.000 0.000 0.227 11 R C 2.113 178.259 176.300 -0.256 0.000 0.905 11 R CA -0.091 55.844 56.100 -0.275 0.000 1.067 11 R CB -0.873 29.319 30.300 -0.180 0.000 1.078 11 R HN 0.282 nan 8.270 nan 0.000 0.516 12 L N 0.772 121.832 121.223 -0.272 0.000 2.010 12 L HA -0.185 4.155 4.340 -0.000 0.000 0.219 12 L C 1.739 178.346 176.870 -0.439 0.000 1.077 12 L CA 2.562 57.162 54.840 -0.401 0.000 0.773 12 L CB -1.152 40.663 42.059 -0.408 0.000 0.892 12 L HN 0.273 nan 8.230 nan 0.000 0.436 13 G N -0.998 107.628 108.800 -0.290 0.000 2.408 13 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.213 13 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.213 13 G C 1.631 176.465 174.900 -0.110 0.000 1.177 13 G CA 0.673 45.670 45.100 -0.171 0.000 0.802 13 G HN 0.459 nan 8.290 nan 0.000 0.533 14 I N -0.018 120.467 120.570 -0.142 0.000 2.315 14 I HA -0.005 4.165 4.170 -0.000 0.000 0.233 14 I C 2.626 178.688 176.117 -0.093 0.000 1.067 14 I CA 1.532 62.767 61.300 -0.108 0.000 1.376 14 I CB -0.189 37.729 38.000 -0.137 0.000 1.143 14 I HN 0.133 nan 8.210 nan 0.000 0.421 15 T N 0.971 115.453 114.554 -0.120 0.000 2.558 15 T HA -0.124 4.226 4.350 -0.000 0.000 0.247 15 T C 0.849 175.502 174.700 -0.078 0.000 1.146 15 T CA 0.535 62.582 62.100 -0.088 0.000 1.289 15 T CB -0.329 68.485 68.868 -0.089 0.000 0.905 15 T HN 0.257 nan 8.240 nan 0.000 0.397 16 R N 1.978 122.418 120.500 -0.100 0.000 2.340 16 R HA 0.184 4.524 4.340 -0.000 0.000 0.300 16 R C -0.847 175.382 176.300 -0.119 0.000 1.069 16 R CA -0.394 55.653 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 0.240 nan 8.270 nan 0.000 0.459 17 D N 2.573 122.951 120.400 -0.035 0.000 2.440 17 D HA 0.094 4.734 4.640 -0.000 0.000 0.269 17 D C -0.045 176.274 176.300 0.031 0.000 1.249 17 D CA -0.091 53.932 54.000 0.039 0.000 1.055 17 D CB 0.287 41.218 40.800 0.219 0.000 1.104 17 D HN 0.433 nan 8.370 nan 0.000 0.561 18 W N 1.006 122.315 121.300 0.016 0.000 2.223 18 W HA -0.017 4.643 4.660 -0.000 0.000 0.334 18 W C 1.466 178.017 176.519 0.054 0.000 1.334 18 W CA 0.119 57.482 57.345 0.030 0.000 1.246 18 W CB 0.340 29.812 29.460 0.021 0.000 1.184 18 W HN 0.571 nan 8.180 nan 0.000 0.563 19 E N 1.473 121.803 120.200 0.216 0.000 2.472 19 E HA -0.127 4.223 4.350 -0.000 0.000 0.200 19 E C 0.310 177.053 176.600 0.239 0.000 1.046 19 E CA 0.633 57.138 56.400 0.175 0.000 0.871 19 E CB 0.252 30.027 29.700 0.126 0.000 0.806 19 E HN 0.149 nan 8.360 nan 0.000 0.533 20 S N 0.092 115.998 115.700 0.343 0.000 2.461 20 S HA 0.213 4.682 4.470 -0.000 0.000 0.216 20 S C -1.087 173.776 174.600 0.438 0.000 1.201 20 S CA -0.941 57.500 58.200 0.402 0.000 1.171 20 S CB 0.307 63.781 63.200 0.455 0.000 1.169 20 S HN 0.280 nan 8.310 nan 0.000 0.456 21 R N 4.271 125.002 120.500 0.385 0.000 2.265 21 R HA 0.763 5.103 4.340 -0.000 0.000 0.319 21 R C -0.543 175.962 176.300 0.341 0.000 1.006 21 R CA -0.547 55.674 56.100 0.203 0.000 0.880 21 R CB 0.607 31.011 30.300 0.173 0.000 1.077 21 R HN 0.598 nan 8.270 nan 0.000 0.454 22 W N 1.941 123.173 121.300 -0.113 0.000 3.138 22 W HA 0.212 4.872 4.660 -0.000 0.000 0.332 22 W C -2.610 173.876 176.519 -0.055 0.000 1.090 22 W CA -1.504 55.801 57.345 -0.066 0.000 1.091 22 W CB -0.159 29.264 29.460 -0.062 0.000 1.445 22 W HN 0.586 nan 8.180 nan 0.000 0.559 23 Y N 2.133 122.473 120.300 0.067 0.000 2.487 23 Y HA 0.796 5.346 4.550 -0.000 0.000 0.337 23 Y C -0.641 175.338 175.900 0.131 0.000 1.076 23 Y CA -0.168 57.901 58.100 -0.051 0.000 1.115 23 Y CB 1.682 40.121 38.460 -0.034 0.000 1.235 23 Y HN 0.808 nan 8.280 nan 0.000 0.468 24 A N 2.423 124.603 122.820 -1.066 0.000 2.587 24 A HA 0.727 5.047 4.320 -0.000 0.000 0.293 24 A C -0.736 176.350 177.584 -0.829 0.000 1.087 24 A CA -0.410 51.271 52.037 -0.594 0.000 0.692 24 A CB 0.888 19.817 19.000 -0.118 0.000 1.291 24 A HN 1.171 nan 8.150 nan 0.000 0.407 25 G N -0.506 108.138 108.800 -0.260 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 0.501 175.409 174.900 0.014 0.000 1.182 25 G CA -0.226 44.828 45.100 -0.077 0.000 0.894 25 G HN 0.974 nan 8.290 nan 0.000 0.521 26 K N 0.046 120.461 120.400 0.026 0.000 2.616 26 K HA 0.043 4.363 4.320 -0.000 0.000 0.192 26 K C 1.253 177.892 176.600 0.065 0.000 1.031 26 K CA 0.468 56.774 56.287 0.030 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 1.242 121.690 120.400 0.080 0.000 2.063 27 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 27 K C 1.205 177.892 176.600 0.144 0.000 1.039 27 K CA 1.186 57.524 56.287 0.086 0.000 0.957 27 K CB 0.122 32.657 32.500 0.058 0.000 0.764 27 K HN 0.347 nan 8.250 nan 0.000 0.447 28 Q N -0.698 119.203 119.800 0.169 0.000 2.112 28 Q HA 0.120 4.460 4.340 -0.000 0.000 0.222 28 Q C 0.840 177.012 176.000 0.286 0.000 0.798 28 Q CA -0.243 55.726 55.803 0.277 0.000 1.060 28 Q CB 0.355 29.165 28.738 0.120 0.000 1.184 28 Q HN 0.186 nan 8.270 nan 0.000 0.475 29 Y N 2.511 122.878 120.300 0.112 0.000 2.096 29 Y HA -0.380 4.170 4.550 -0.000 0.000 0.278 29 Y C 2.415 178.391 175.900 0.126 0.000 1.192 29 Y CA 2.425 60.581 58.100 0.094 0.000 1.143 29 Y CB 0.104 38.553 38.460 -0.019 0.000 0.963 29 Y HN 0.128 nan 8.280 nan 0.000 0.505 30 R N -0.835 119.835 120.500 0.284 0.000 2.082 30 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 30 R C 2.260 178.560 176.300 0.001 0.000 1.136 30 R CA 2.092 58.252 56.100 0.100 0.000 0.935 30 R CB -0.813 29.440 30.300 -0.078 0.000 0.842 30 R HN 0.510 nan 8.270 nan 0.000 0.430 31 H N 0.642 119.753 119.070 0.068 0.000 2.390 31 H HA -0.173 4.383 4.556 -0.000 0.000 0.298 31 H C 2.282 177.604 175.328 -0.010 0.000 1.106 31 H CA 1.926 57.989 56.048 0.025 0.000 1.297 31 H CB -0.218 29.554 29.762 0.015 0.000 1.375 31 H HN 0.300 nan 8.280 nan 0.000 0.509 32 L N -0.054 121.232 121.223 0.106 0.000 2.005 32 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 32 L C 2.684 179.508 176.870 -0.077 0.000 1.072 32 L CA 0.600 55.411 54.840 -0.048 0.000 0.744 32 L CB -0.424 41.615 42.059 -0.033 0.000 0.895 32 L HN 0.144 nan 8.230 nan 0.000 0.433 33 L N -0.095 121.182 121.223 0.089 0.000 2.131 33 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 33 L C 2.245 179.160 176.870 0.074 0.000 1.092 33 L CA 1.374 56.310 54.840 0.160 0.000 0.759 33 L CB -0.472 41.678 42.059 0.151 0.000 0.903 33 L HN 0.135 nan 8.230 nan 0.000 0.435 34 L N -0.742 120.506 121.223 0.042 0.000 1.955 34 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 34 L C 2.547 179.422 176.870 0.008 0.000 1.072 34 L CA 1.701 56.554 54.840 0.023 0.000 0.755 34 L CB -0.455 41.605 42.059 0.002 0.000 0.888 34 L HN 0.286 nan 8.230 nan 0.000 0.432 35 E N -0.199 119.994 120.200 -0.012 0.000 2.085 35 E HA -0.299 4.051 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 1.482 57.861 56.400 -0.034 0.000 0.801 35 E CB -0.941 28.727 29.700 -0.054 0.000 0.743 35 E HN 0.620 nan 8.360 nan 0.000 0.453 36 D N 0.586 120.931 120.400 -0.092 0.000 2.190 36 D HA -0.224 4.416 4.640 -0.000 0.000 0.200 36 D C 1.934 178.230 176.300 -0.007 0.000 0.992 36 D CA 1.460 55.400 54.000 -0.100 0.000 0.854 36 D CB 0.246 40.964 40.800 -0.137 0.000 0.936 36 D HN 0.100 nan 8.370 nan 0.000 0.462 37 Q N 0.811 120.626 119.800 0.024 0.000 2.062 37 Q HA -0.105 4.235 4.340 -0.000 0.000 0.196 37 Q C 2.372 178.389 176.000 0.028 0.000 0.967 37 Q CA 1.759 57.589 55.803 0.045 0.000 0.832 37 Q CB -0.273 28.499 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 -0.095 4.245 4.340 -0.000 0.000 0.232 38 R C 1.987 178.290 176.300 0.005 0.000 1.117 38 R CA 1.532 57.638 56.100 0.009 0.000 0.981 38 R CB -0.786 29.516 30.300 0.004 0.000 0.870 38 R HN 0.302 nan 8.270 nan 0.000 0.451 39 I N 1.500 122.068 120.570 -0.003 0.000 2.076 39 I HA -0.259 3.911 4.170 -0.000 0.000 0.237 39 I C 2.521 178.645 176.117 0.012 0.000 1.059 39 I CA 1.702 62.998 61.300 -0.006 0.000 1.317 39 I CB -0.338 37.647 38.000 -0.025 0.000 1.037 39 I HN 0.138 nan 8.210 nan 0.000 0.398 40 R N 0.892 121.406 120.500 0.024 0.000 2.170 40 R HA -0.133 4.206 4.340 -0.000 0.000 0.242 40 R C 2.327 178.652 176.300 0.041 0.000 1.145 40 R CA 1.349 57.474 56.100 0.042 0.000 0.984 40 R CB -0.816 29.521 30.300 0.061 0.000 0.869 40 R HN 0.528 nan 8.270 nan 0.000 0.455 41 G N 1.077 109.896 108.800 0.032 0.000 2.394 41 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.214 41 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.214 41 G C 1.294 176.207 174.900 0.021 0.000 1.176 41 G CA 0.229 45.345 45.100 0.027 0.000 0.786 41 G HN 0.177 nan 8.290 nan 0.000 0.533 42 L N 0.595 121.828 121.223 0.017 0.000 2.141 42 L HA 0.184 4.524 4.340 -0.000 0.000 0.209 42 L C 2.638 179.521 176.870 0.021 0.000 1.094 42 L CA 1.129 55.977 54.840 0.014 0.000 0.763 42 L CB -0.396 41.667 42.059 0.008 0.000 0.908 42 L HN 0.194 nan 8.230 nan 0.000 0.437 43 L N -0.953 120.286 121.223 0.027 0.000 1.976 43 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 43 L C 2.601 179.504 176.870 0.054 0.000 1.071 43 L CA 1.327 56.189 54.840 0.037 0.000 0.746 43 L CB -0.941 41.141 42.059 0.039 0.000 0.890 43 L HN 0.234 nan 8.230 nan 0.000 0.432 44 E N 0.414 120.650 120.200 0.060 0.000 2.136 44 E HA -0.297 4.052 4.350 -0.000 0.000 0.202 44 E C 1.914 178.561 176.600 0.078 0.000 1.019 44 E CA 1.635 58.083 56.400 0.080 0.000 0.819 44 E CB -0.162 29.571 29.700 0.055 0.000 0.739 44 E HN 0.260 nan 8.360 nan 0.000 0.458 45 K N 1.405 121.829 120.400 0.039 0.000 1.978 45 K HA -0.118 4.202 4.320 -0.000 0.000 0.221 45 K C 0.628 177.261 176.600 0.055 0.000 1.036 45 K CA 1.338 57.640 56.287 0.025 0.000 0.996 45 K CB -0.233 32.272 32.500 0.009 0.000 0.755 45 K HN -0.051 nan 8.250 nan 0.000 0.445 46 E N 0.485 120.710 120.200 0.042 0.000 1.972 46 E HA 0.109 4.459 4.350 -0.000 0.000 0.292 46 E C -0.250 176.379 176.600 0.048 0.000 1.193 46 E CA 0.101 56.526 56.400 0.043 0.000 1.228 46 E CB 0.071 29.785 29.700 0.025 0.000 1.167 46 E HN 0.272 nan 8.360 nan 0.000 0.479 47 L N 0.041 121.309 121.223 0.075 0.000 5.177 47 L HA -0.026 4.314 4.340 -0.000 0.000 0.538 47 L C 0.720 177.638 176.870 0.079 0.000 0.719 47 L CA 0.193 55.069 54.840 0.060 0.000 2.285 47 L CB -0.531 41.559 42.059 0.051 0.000 2.204 47 L HN 0.327 nan 8.230 nan 0.000 0.575 48 Y N 0.767 121.064 120.300 -0.005 0.000 2.483 48 Y HA -0.114 4.436 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 1.904 59.998 58.100 -0.010 0.000 1.289 48 Y CB -0.068 38.383 38.460 -0.015 0.000 0.983 48 Y HN 0.288 nan 8.280 nan 0.000 0.556 49 S N 0.424 116.137 115.700 0.022 0.000 2.365 49 S HA -0.263 4.207 4.470 -0.000 0.000 0.225 49 S C 2.117 176.638 174.600 -0.131 0.000 1.039 49 S CA 1.410 59.587 58.200 -0.038 0.000 1.033 49 S CB -0.762 62.444 63.200 0.009 0.000 0.887 49 S HN 0.613 nan 8.310 nan 0.000 0.447 50 A N 0.455 123.211 122.820 -0.107 0.000 2.238 50 A HA 0.485 4.805 4.320 -0.000 0.000 0.208 50 A C 1.189 178.677 177.584 -0.160 0.000 1.177 50 A CA 0.550 52.523 52.037 -0.107 0.000 0.804 50 A CB -0.876 18.087 19.000 -0.061 0.000 0.823 50 A HN 1.046 nan 8.150 nan 0.000 0.482 51 G N 0.246 108.883 108.800 -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 -0.131 174.676 174.900 -0.156 0.000 0.989 51 G CA 0.163 45.058 45.100 -0.341 0.000 1.252 51 G HN 1.432 nan 8.290 nan 0.000 0.483 52 L N 0.483 121.653 121.223 -0.089 0.000 2.448 52 L HA 0.983 5.322 4.340 -0.000 0.000 0.258 52 L C 0.832 177.719 176.870 0.028 0.000 1.104 52 L CA -0.257 54.585 54.840 0.004 0.000 0.800 52 L CB 1.539 43.626 42.059 0.047 0.000 1.241 52 L HN 1.046 nan 8.230 nan 0.000 0.472 53 A N 0.608 123.462 122.820 0.057 0.000 1.877 53 A HA 0.376 4.696 4.320 -0.000 0.000 0.177 53 A C 0.072 177.692 177.584 0.060 0.000 1.684 53 A CA -0.323 51.744 52.037 0.050 0.000 1.774 53 A CB -0.147 18.866 19.000 0.023 0.000 1.732 53 A HN 0.658 nan 8.150 nan 0.000 0.909 54 R N 0.935 121.449 120.500 0.024 0.000 2.345 54 R HA 0.335 4.675 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 0.385 56.483 56.100 -0.004 0.000 0.962 54 R CB 0.112 30.278 30.300 -0.224 0.000 0.987 54 R HN 0.467 nan 8.270 nan 0.000 0.451 55 V N 5.532 125.513 119.914 0.112 0.000 2.258 55 V HA 0.214 4.334 4.120 -0.000 0.000 0.258 55 V C -0.751 175.425 176.094 0.138 0.000 1.121 55 V CA -0.643 61.736 62.300 0.131 0.000 0.942 55 V CB 0.447 32.331 31.823 0.102 0.000 1.170 55 V HN 0.763 nan 8.190 nan 0.000 0.487 56 D N 5.357 125.863 120.400 0.176 0.000 2.302 56 D HA 0.421 5.061 4.640 -0.000 0.000 0.248 56 D C -0.480 175.900 176.300 0.133 0.000 1.094 56 D CA -0.073 54.029 54.000 0.170 0.000 0.897 56 D CB 1.032 41.959 40.800 0.212 0.000 1.200 56 D HN 0.401 nan 8.370 nan 0.000 0.429 57 I N 2.678 123.334 120.570 0.142 0.000 2.534 57 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 57 I C -0.092 176.090 176.117 0.107 0.000 1.077 57 I CA -0.563 60.784 61.300 0.079 0.000 1.051 57 I CB 1.740 39.755 38.000 0.024 0.000 1.234 57 I HN 0.357 nan 8.210 nan 0.000 0.425 58 E N 5.771 125.993 120.200 0.037 0.000 2.195 58 E HA 0.698 5.048 4.350 -0.000 0.000 0.271 58 E C -0.812 175.748 176.600 -0.068 0.000 0.923 58 E CA -0.777 55.661 56.400 0.063 0.000 0.790 58 E CB 2.733 32.477 29.700 0.073 0.000 1.155 58 E HN 0.446 nan 8.360 nan 0.000 0.402 59 R N 0.751 121.233 120.500 -0.029 0.000 2.739 59 R HA 0.723 5.063 4.340 -0.000 0.000 0.271 59 R C -0.482 175.858 176.300 0.067 0.000 1.010 59 R CA -0.399 55.617 56.100 -0.141 0.000 0.897 59 R CB 1.921 31.851 30.300 -0.616 0.000 1.236 59 R HN 0.585 nan 8.270 nan 0.000 0.466 60 A N 0.274 123.109 122.820 0.026 0.000 1.592 60 A HA 0.542 4.862 4.320 -0.000 0.000 0.195 60 A C -1.031 176.588 177.584 0.057 0.000 1.632 60 A CA 0.630 52.724 52.037 0.096 0.000 1.481 60 A CB 0.352 19.404 19.000 0.086 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 4.878 4.320 -0.000 0.000 0.303 61 A C -0.185 177.386 177.584 -0.021 0.000 1.181 61 A CA 0.625 52.663 52.037 0.003 0.000 0.808 61 A CB 0.109 19.121 19.000 0.019 0.000 1.391 61 A HN 0.577 nan 8.150 nan 0.000 0.433 62 D N -0.062 120.311 120.400 -0.045 0.000 2.554 62 D HA -0.174 4.466 4.640 -0.000 0.000 0.178 62 D C 0.262 176.527 176.300 -0.058 0.000 1.054 62 D CA 2.293 56.262 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 0.787 119.456 118.700 -0.051 0.000 2.472 63 N HA 0.357 5.097 4.740 -0.000 0.000 0.277 63 N C -0.643 174.821 175.510 -0.077 0.000 1.081 63 N CA -0.225 52.796 53.050 -0.049 0.000 0.973 63 N CB 1.695 40.167 38.487 -0.025 0.000 1.105 63 N HN 0.000 nan 8.380 nan 0.000 0.470 64 V N 0.831 120.699 119.914 -0.076 0.000 2.498 64 V HA 0.449 4.569 4.120 -0.000 0.000 0.283 64 V C -0.116 175.942 176.094 -0.059 0.000 1.015 64 V CA -1.123 61.118 62.300 -0.098 0.000 0.867 64 V CB 1.007 32.749 31.823 -0.135 0.000 1.025 64 V HN 0.930 nan 8.190 nan 0.000 0.441 65 A N 4.456 127.254 122.820 -0.036 0.000 2.544 65 A HA 0.504 4.824 4.320 -0.000 0.000 0.301 65 A C 0.280 177.860 177.584 -0.007 0.000 1.368 65 A CA -0.131 51.898 52.037 -0.014 0.000 1.045 65 A CB 0.071 19.076 19.000 0.008 0.000 1.129 65 A HN 0.817 nan 8.150 nan 0.000 0.540 66 V N 4.207 124.112 119.914 -0.015 0.000 2.008 66 V HA 0.043 4.163 4.120 -0.000 0.000 0.262 66 V C 0.746 176.844 176.094 0.006 0.000 1.580 66 V CA -0.037 62.261 62.300 -0.004 0.000 1.515 66 V CB -0.944 30.870 31.823 -0.015 0.000 1.474 66 V HN 0.780 nan 8.190 nan 0.000 0.504 67 T N 2.496 117.063 114.554 0.022 0.000 2.784 67 T HA 0.230 4.580 4.350 -0.000 0.000 0.291 67 T C 0.164 174.888 174.700 0.040 0.000 0.942 67 T CA 0.272 62.372 62.100 -0.000 0.000 1.161 67 T CB 0.784 69.664 68.868 0.021 0.000 0.885 67 T HN 0.269 nan 8.240 nan 0.000 0.534 68 V N 6.210 126.112 119.914 -0.020 0.000 2.304 68 V HA 0.196 4.316 4.120 -0.000 0.000 0.278 68 V C 0.321 176.412 176.094 -0.005 0.000 1.018 68 V CA -0.951 61.373 62.300 0.039 0.000 0.814 68 V CB 0.361 32.199 31.823 0.025 0.000 1.021 68 V HN 0.872 nan 8.190 nan 0.000 0.440 69 H N 3.392 122.471 119.070 0.015 0.000 2.848 69 H HA 0.468 5.024 4.556 -0.000 0.000 0.317 69 H C -0.471 174.855 175.328 -0.003 0.000 1.046 69 H CA 0.007 56.060 56.048 0.007 0.000 1.470 69 H CB 1.721 31.490 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 0.240 4.360 4.120 -0.000 0.000 0.313 70 V C 0.899 176.996 176.094 0.005 0.000 1.099 70 V CA -0.522 61.791 62.300 0.021 0.000 0.971 70 V CB 1.774 33.592 31.823 -0.008 0.000 1.028 70 V HN 0.877 nan 8.190 nan 0.000 0.430 71 A N 1.843 124.651 122.820 -0.020 0.000 1.929 71 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 71 A C 1.068 178.634 177.584 -0.029 0.000 1.176 71 A CA 1.406 53.426 52.037 -0.028 0.000 0.628 71 A CB -0.013 18.956 19.000 -0.051 0.000 0.816 71 A HN 0.689 nan 8.150 nan 0.000 0.444 72 K N -0.349 120.030 120.400 -0.036 0.000 2.764 72 K HA 0.248 4.568 4.320 -0.000 0.000 0.239 72 K C -2.585 173.997 176.600 -0.031 0.000 1.048 72 K CA -1.471 54.797 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 -0.016 nan 8.250 nan 0.000 0.524 73 P HA -0.078 nan 4.420 nan 0.000 0.231 73 P C 1.040 178.325 177.300 -0.024 0.000 1.158 73 P CA 0.728 63.812 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 0.111 108.897 108.800 -0.023 0.000 2.586 74 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.215 74 G HA3 -0.098 3.862 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 0.368 45.456 45.100 -0.020 0.000 0.774 74 G HN 0.281 nan 8.290 nan 0.000 0.543 75 V N 0.006 119.907 119.914 -0.022 0.000 3.635 75 V HA 0.023 4.143 4.120 -0.000 0.000 0.266 75 V C 2.365 178.450 176.094 -0.016 0.000 1.316 75 V CA 0.855 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 -2.518 117.386 119.914 -0.018 0.000 3.649 76 V HA 0.261 4.381 4.120 -0.000 0.000 0.275 76 V C 1.478 177.564 176.094 -0.014 0.000 1.281 76 V CA 1.272 63.563 62.300 -0.014 0.000 1.143 76 V CB -0.155 31.658 31.823 -0.016 0.000 0.892 76 V HN 0.435 nan 8.190 nan 0.000 0.441 77 I N 0.022 120.583 120.570 -0.015 0.000 4.032 77 I HA 0.547 4.717 4.170 -0.000 0.000 0.313 77 I C 1.886 177.997 176.117 -0.011 0.000 1.272 77 I CA 0.742 62.034 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 0.460 nan 8.210 nan 0.000 0.431 78 G N 2.895 111.688 108.800 -0.011 0.000 2.779 78 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.284 78 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.284 78 G C 0.068 174.962 174.900 -0.009 0.000 1.326 78 G CA 0.174 45.269 45.100 -0.009 0.000 0.983 78 G HN 0.354 nan 8.290 nan 0.000 0.555 79 R N 1.316 121.811 120.500 -0.008 0.000 2.500 79 R HA 0.577 4.917 4.340 -0.000 0.000 0.299 79 R C 0.937 177.232 176.300 -0.008 0.000 1.038 79 R CA 0.349 56.444 56.100 -0.008 0.000 0.903 79 R CB 0.672 30.968 30.300 -0.007 0.000 1.177 79 R HN 2.556 nan 8.270 nan 0.000 0.455 80 G N 1.909 110.703 108.800 -0.009 0.000 3.548 80 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.224 80 G HA3 -0.298 3.662 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 0.471 45.566 45.100 -0.009 0.000 0.905 80 G HN 1.597 nan 8.290 nan 0.000 0.561 81 G N -0.938 107.856 108.800 -0.009 0.000 3.100 81 G HA2 0.560 4.520 3.960 -0.000 0.000 0.233 81 G HA3 0.560 4.520 3.960 -0.000 0.000 0.233 81 G C -0.288 174.607 174.900 -0.009 0.000 3.794 81 G CA 0.912 46.007 45.100 -0.010 0.000 0.453 81 G HN 0.642 nan 8.290 nan 0.000 0.329 82 E N 0.050 120.245 120.200 -0.008 0.000 2.879 82 E HA 0.086 4.436 4.350 -0.000 0.000 0.206 82 E C 2.068 178.664 176.600 -0.007 0.000 0.969 82 E CA -0.272 56.124 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 0.266 nan 8.360 nan 0.000 0.750 83 R N 1.941 122.436 120.500 -0.007 0.000 2.075 83 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 83 R C 2.209 178.505 176.300 -0.007 0.000 1.140 83 R CA 1.528 57.624 56.100 -0.006 0.000 0.928 83 R CB -0.808 29.488 30.300 -0.007 0.000 0.834 83 R HN 0.174 nan 8.270 nan 0.000 0.429 84 I N 0.899 121.463 120.570 -0.010 0.000 2.248 84 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 84 I C 1.812 177.922 176.117 -0.011 0.000 1.107 84 I CA 1.601 62.895 61.300 -0.011 0.000 1.373 84 I CB -0.314 37.678 38.000 -0.014 0.000 1.055 84 I HN 0.150 nan 8.210 nan 0.000 0.418 85 R N 0.368 120.862 120.500 -0.010 0.000 2.075 85 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 85 R C 2.383 178.678 176.300 -0.009 0.000 1.140 85 R CA 2.143 58.237 56.100 -0.010 0.000 0.928 85 R CB -1.408 28.887 30.300 -0.009 0.000 0.834 85 R HN 0.480 nan 8.270 nan 0.000 0.429 86 V N -0.890 119.020 119.914 -0.007 0.000 2.867 86 V HA -0.088 4.032 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 1.460 63.756 62.300 -0.006 0.000 1.122 86 V CB -0.672 31.148 31.823 -0.005 0.000 0.708 86 V HN 0.191 nan 8.190 nan 0.000 0.490 87 L N -0.236 120.983 121.223 -0.006 0.000 2.072 87 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 87 L C 3.108 179.973 176.870 -0.008 0.000 1.079 87 L CA 1.779 56.615 54.840 -0.005 0.000 0.752 87 L CB -0.514 41.542 42.059 -0.004 0.000 0.906 87 L HN 0.217 nan 8.230 nan 0.000 0.436 88 R N -0.145 120.349 120.500 -0.010 0.000 2.105 88 R HA -0.219 4.121 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 1.441 57.533 56.100 -0.013 0.000 0.967 88 R CB -0.256 30.035 30.300 -0.015 0.000 0.861 88 R HN 0.285 nan 8.270 nan 0.000 0.442 89 E N 1.544 121.738 120.200 -0.011 0.000 2.005 89 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 89 E C 1.709 178.303 176.600 -0.010 0.000 1.010 89 E CA 1.702 58.096 56.400 -0.010 0.000 0.825 89 E CB -0.119 29.577 29.700 -0.008 0.000 0.769 89 E HN 0.145 nan 8.360 nan 0.000 0.456 90 E N 0.611 120.806 120.200 -0.008 0.000 2.171 90 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 90 E C 2.298 178.893 176.600 -0.009 0.000 0.997 90 E CA 0.875 57.271 56.400 -0.007 0.000 0.810 90 E CB -0.481 29.217 29.700 -0.004 0.000 0.738 90 E HN 0.390 nan 8.360 nan 0.000 0.467 91 L N 0.472 121.688 121.223 -0.011 0.000 1.925 91 L HA -0.142 4.198 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 1.591 56.422 54.840 -0.015 0.000 0.764 91 L CB -0.366 41.682 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 -0.169 4.151 4.320 -0.000 0.000 0.209 92 A C 2.129 179.701 177.584 -0.020 0.000 1.171 92 A CA 0.999 53.020 52.037 -0.025 0.000 0.768 92 A CB -0.490 18.494 19.000 -0.027 0.000 0.790 92 A HN 0.464 nan 8.150 nan 0.000 0.478 93 K N -0.375 120.015 120.400 -0.016 0.000 2.148 93 K HA 0.031 4.351 4.320 -0.000 0.000 0.204 93 K C 1.071 177.664 176.600 -0.013 0.000 1.050 93 K CA 1.153 57.432 56.287 -0.013 0.000 0.942 93 K CB -0.119 32.375 32.500 -0.010 0.000 0.724 93 K HN 0.528 nan 8.250 nan 0.000 0.446 94 L N 0.124 121.339 121.223 -0.014 0.000 2.766 94 L HA 0.144 4.484 4.340 -0.000 0.000 0.242 94 L C 0.265 177.124 176.870 -0.017 0.000 1.136 94 L CA -0.255 54.577 54.840 -0.012 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 -1.697 112.844 114.554 -0.023 0.000 2.844 95 T HA 0.530 4.880 4.350 -0.000 0.000 0.274 95 T C 0.889 175.570 174.700 -0.032 0.000 0.991 95 T CA 0.076 62.157 62.100 -0.031 0.000 0.983 95 T CB 1.855 70.698 68.868 -0.042 0.000 1.310 95 T HN 0.048 nan 8.240 nan 0.000 0.596 96 G N -0.446 108.330 108.800 -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 0.019 174.892 174.900 -0.045 0.000 1.058 96 G CA -0.366 44.711 45.100 -0.038 0.000 0.926 96 G HN 0.315 nan 8.290 nan 0.000 0.564 97 K N 1.768 122.134 120.400 -0.058 0.000 2.185 97 K HA 0.255 4.575 4.320 -0.000 0.000 0.271 97 K C -0.407 176.160 176.600 -0.054 0.000 1.013 97 K CA -0.870 55.377 56.287 -0.066 0.000 0.943 97 K CB 0.810 33.251 32.500 -0.097 0.000 0.998 97 K HN -0.055 nan 8.250 nan 0.000 0.468 98 N N 1.931 120.602 118.700 -0.048 0.000 2.412 98 N HA -0.018 4.722 4.740 -0.000 0.000 0.279 98 N C -0.060 175.425 175.510 -0.041 0.000 1.287 98 N CA 0.034 53.061 53.050 -0.039 0.000 0.948 98 N CB 0.029 38.496 38.487 -0.032 0.000 1.255 98 N HN 0.316 nan 8.380 nan 0.000 0.485 99 V N 0.141 120.033 119.914 -0.037 0.000 2.508 99 V HA 0.573 4.692 4.120 -0.000 0.000 0.281 99 V C 0.608 176.684 176.094 -0.029 0.000 1.041 99 V CA -1.006 61.273 62.300 -0.036 0.000 1.016 99 V CB 0.716 32.520 31.823 -0.031 0.000 0.984 99 V HN 0.557 nan 8.190 nan 0.000 0.478 100 A N 6.225 129.027 122.820 -0.029 0.000 2.893 100 A HA 0.624 4.944 4.320 -0.000 0.000 0.333 100 A C -0.280 177.290 177.584 -0.023 0.000 1.152 100 A CA -0.594 51.428 52.037 -0.024 0.000 0.782 100 A CB 0.169 19.155 19.000 -0.022 0.000 1.108 100 A HN 0.948 nan 8.150 nan 0.000 0.469 101 L N 2.356 123.566 121.223 -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 -0.330 54.496 54.840 -0.022 0.000 1.016 101 L CB -0.228 41.819 42.059 -0.019 0.000 1.337 101 L HN 0.516 nan 8.230 nan 0.000 0.460 102 N N 3.073 121.752 118.700 -0.035 0.000 2.895 102 N HA 0.083 4.823 4.740 -0.000 0.000 0.277 102 N C -0.220 175.238 175.510 -0.086 0.000 1.185 102 N CA -0.066 52.953 53.050 -0.052 0.000 1.106 102 N CB 0.527 38.987 38.487 -0.046 0.000 1.422 102 N HN 0.200 nan 8.380 nan 0.000 0.521 103 V N 1.562 121.432 119.914 -0.074 0.000 2.655 103 V HA 0.041 4.161 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 0.268 62.515 62.300 -0.089 0.000 1.095 103 V CB 0.879 32.669 31.823 -0.055 0.000 0.952 103 V HN 0.468 nan 8.190 nan 0.000 0.485 104 Q N 3.272 122.965 119.800 -0.178 0.000 2.345 104 Q HA 0.356 4.696 4.340 -0.000 0.000 0.275 104 Q C -0.364 175.572 176.000 -0.106 0.000 1.063 104 Q CA -0.553 55.138 55.803 -0.185 0.000 0.819 104 Q CB 2.603 31.128 28.738 -0.354 0.000 1.356 104 Q HN 0.920 nan 8.270 nan 0.000 0.418 105 E N 0.900 121.071 120.200 -0.049 0.000 3.136 105 E HA 0.359 4.709 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 -0.306 56.087 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 0.344 nan 8.360 nan 0.000 0.726 106 V N 2.134 122.061 119.914 0.023 0.000 2.532 106 V HA 0.001 4.121 4.120 -0.000 0.000 0.294 106 V C 0.078 176.179 176.094 0.012 0.000 1.036 106 V CA -0.579 61.741 62.300 0.033 0.000 0.876 106 V CB 1.421 33.260 31.823 0.027 0.000 1.012 106 V HN 0.619 nan 8.190 nan 0.000 0.432 107 Q N 2.309 122.117 119.800 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 1.620 57.424 55.803 0.002 0.000 0.878 107 Q CB -0.049 28.691 28.738 0.002 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 0.080 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 -1.200 51.842 53.050 -0.014 0.000 0.854 108 N CB 1.282 39.760 38.487 -0.015 0.000 1.506 108 N HN -0.205 nan 8.380 nan 0.000 0.576 109 P HA -0.126 nan 4.420 nan 0.000 0.217 109 P C 0.661 177.942 177.300 -0.032 0.000 1.148 109 P CA 1.179 64.262 63.100 -0.029 0.000 0.828 109 P CB 0.474 32.150 31.700 -0.040 0.000 0.783 110 N N 0.093 118.775 118.700 -0.030 0.000 2.289 110 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 110 N C 1.602 177.097 175.510 -0.024 0.000 1.016 110 N CA 0.883 53.915 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 -0.399 120.811 121.223 -0.022 0.000 2.653 111 L HA 0.205 4.545 4.340 -0.000 0.000 0.231 111 L C 0.520 177.376 176.870 -0.024 0.000 1.153 111 L CA -0.096 54.731 54.840 -0.021 0.000 0.933 111 L CB 0.230 42.275 42.059 -0.023 0.000 1.175 111 L HN -0.095 nan 8.230 nan 0.000 0.473 112 S N 0.065 115.750 115.700 -0.025 0.000 2.528 112 S HA 0.497 4.967 4.470 -0.000 0.000 0.303 112 S C 1.192 175.773 174.600 -0.031 0.000 1.123 112 S CA -0.100 58.084 58.200 -0.026 0.000 1.138 112 S CB 1.197 64.384 63.200 -0.022 0.000 0.984 112 S HN 0.305 nan 8.310 nan 0.000 0.474 113 A N 7.602 130.402 122.820 -0.033 0.000 1.896 113 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 113 A C -0.599 176.949 177.584 -0.059 0.000 1.206 113 A CA 2.093 54.099 52.037 -0.053 0.000 0.647 113 A CB -1.972 16.984 19.000 -0.073 0.000 0.828 113 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 -0.024 0.000 1.163 114 P CA 1.213 64.304 63.100 -0.015 0.000 0.894 114 P CB -0.212 31.500 31.700 0.021 0.000 0.791 115 L N -1.107 120.100 121.223 -0.026 0.000 2.012 115 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 115 L C 2.431 179.272 176.870 -0.050 0.000 1.073 115 L CA 1.561 56.375 54.840 -0.042 0.000 0.748 115 L CB -1.199 40.831 42.059 -0.049 0.000 0.891 115 L HN -0.135 nan 8.230 nan 0.000 0.431 116 V N -0.002 119.882 119.914 -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 -1.207 30.587 31.823 -0.047 0.000 0.645 116 V HN 0.531 nan 8.190 nan 0.000 0.447 117 A N -0.253 122.528 122.820 -0.065 0.000 1.828 117 A HA -0.306 4.014 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 2.096 54.087 52.037 -0.076 0.000 0.614 117 A CB -0.751 18.184 19.000 -0.108 0.000 0.844 117 A HN 0.605 nan 8.150 nan 0.000 0.445 118 Q N -0.721 119.055 119.800 -0.040 0.000 2.217 118 Q HA -0.260 4.080 4.340 -0.000 0.000 0.209 118 Q C 2.248 178.257 176.000 0.014 0.000 0.988 118 Q CA 1.869 57.682 55.803 0.017 0.000 0.878 118 Q CB -0.323 28.491 28.738 0.126 0.000 0.909 118 Q HN 0.685 nan 8.270 nan 0.000 0.424 119 R N 0.537 121.019 120.500 -0.030 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 -0.062 0.000 1.132 119 R CA 2.002 58.069 56.100 -0.055 0.000 0.907 119 R CB -0.425 29.832 30.300 -0.071 0.000 0.825 119 R HN 0.162 nan 8.270 nan 0.000 0.432 120 V N 1.549 121.425 119.914 -0.065 0.000 2.568 120 V HA -0.229 3.891 4.120 -0.000 0.000 0.253 120 V C 2.570 178.638 176.094 -0.044 0.000 1.072 120 V CA 1.781 64.042 62.300 -0.064 0.000 1.084 120 V CB -1.068 30.725 31.823 -0.050 0.000 0.676 120 V HN 0.614 nan 8.190 nan 0.000 0.469 121 A N -0.097 122.699 122.820 -0.040 0.000 1.908 121 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 121 A C 2.361 179.932 177.584 -0.022 0.000 1.181 121 A CA 2.124 54.138 52.037 -0.037 0.000 0.627 121 A CB -0.477 18.483 19.000 -0.066 0.000 0.818 121 A HN 0.625 nan 8.150 nan 0.000 0.445 122 E N -0.378 119.815 120.200 -0.013 0.000 2.106 122 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 122 E C 2.132 178.726 176.600 -0.010 0.000 0.984 122 E CA 1.087 57.488 56.400 0.002 0.000 0.806 122 E CB -0.190 29.526 29.700 0.028 0.000 0.750 122 E HN 0.764 nan 8.360 nan 0.000 0.458 123 Q N 0.141 119.900 119.800 -0.068 0.000 2.197 123 Q HA -0.180 4.160 4.340 -0.000 0.000 0.207 123 Q C 2.291 178.347 176.000 0.092 0.000 0.984 123 Q CA 1.475 57.198 55.803 -0.132 0.000 0.869 123 Q CB -0.106 28.462 28.738 -0.283 0.000 0.906 123 Q HN 0.454 nan 8.270 nan 0.000 0.426 124 I N 0.446 121.062 120.570 0.078 0.000 2.353 124 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 124 I C 1.928 178.110 176.117 0.109 0.000 1.119 124 I CA 0.945 62.319 61.300 0.122 0.000 1.417 124 I CB -0.248 37.802 38.000 0.084 0.000 1.078 124 I HN 0.193 nan 8.210 nan 0.000 0.421 125 E N 0.914 121.147 120.200 0.056 0.000 2.110 125 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 125 E C 1.552 178.192 176.600 0.067 0.000 0.988 125 E CA 0.800 57.215 56.400 0.024 0.000 0.804 125 E CB 0.004 29.700 29.700 -0.006 0.000 0.745 125 E HN 0.321 nan 8.360 nan 0.000 0.458 126 R N 1.005 121.582 120.500 0.128 0.000 2.363 126 R HA 0.134 4.474 4.340 -0.000 0.000 0.236 126 R C -0.399 176.055 176.300 0.257 0.000 0.966 126 R CA -0.081 56.132 56.100 0.189 0.000 1.100 126 R CB -0.368 30.069 30.300 0.229 0.000 1.125 126 R HN 0.032 nan 8.270 nan 0.000 0.514 127 R N -0.354 120.272 120.500 0.210 0.000 2.331 127 R HA -0.186 4.154 4.340 -0.000 0.000 0.335 127 R C -1.026 175.345 176.300 0.118 0.000 1.089 127 R CA 0.540 56.728 56.100 0.147 0.000 0.921 127 R CB -1.867 28.463 30.300 0.050 0.000 2.657 127 R HN 0.110 nan 8.270 nan 0.000 0.496 128 F N -0.125 119.849 119.950 0.039 0.000 2.726 128 F HA 0.651 5.178 4.527 -0.000 0.000 0.324 128 F C 0.288 176.106 175.800 0.029 0.000 1.140 128 F CA -0.676 57.341 58.000 0.028 0.000 0.964 128 F CB 1.298 40.310 39.000 0.020 0.000 1.399 128 F HN 0.374 nan 8.300 nan 0.000 0.491 129 A N 1.410 124.373 122.820 0.238 0.000 2.898 129 A HA 0.329 4.649 4.320 -0.000 0.000 0.288 129 A C 1.022 178.682 177.584 0.128 0.000 1.771 129 A CA 0.025 52.143 52.037 0.135 0.000 1.383 129 A CB -1.181 17.888 19.000 0.115 0.000 1.028 129 A HN 0.656 nan 8.150 nan 0.000 0.595 130 V N 3.124 123.106 119.914 0.112 0.000 2.277 130 V HA -0.355 3.765 4.120 -0.000 0.000 0.253 130 V C 2.677 178.811 176.094 0.067 0.000 1.067 130 V CA 2.658 65.014 62.300 0.092 0.000 1.047 130 V CB -0.911 30.965 31.823 0.088 0.000 0.649 130 V HN 1.010 nan 8.190 nan 0.000 0.447 131 R N 0.249 120.785 120.500 0.059 0.000 2.147 131 R HA -0.224 4.116 4.340 -0.000 0.000 0.225 131 R C 2.520 178.843 176.300 0.039 0.000 1.120 131 R CA 2.385 58.514 56.100 0.047 0.000 0.891 131 R CB -0.448 29.878 30.300 0.044 0.000 0.822 131 R HN 0.369 nan 8.270 nan 0.000 0.433 132 R N -0.039 120.487 120.500 0.043 0.000 2.237 132 R HA -0.052 4.288 4.340 -0.000 0.000 0.219 132 R C 2.036 178.355 176.300 0.031 0.000 1.080 132 R CA 1.070 57.191 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 0.826 123.673 122.820 0.045 0.000 1.978 133 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 133 A C 1.985 179.567 177.584 -0.003 0.000 1.170 133 A CA 1.266 53.319 52.037 0.027 0.000 0.636 133 A CB -0.353 18.676 19.000 0.048 0.000 0.810 133 A HN 0.355 nan 8.150 nan 0.000 0.448 134 I N -1.243 119.325 120.570 -0.003 0.000 2.500 134 I HA -0.146 4.024 4.170 -0.000 0.000 0.252 134 I C 2.498 178.592 176.117 -0.039 0.000 1.142 134 I CA 0.889 62.173 61.300 -0.027 0.000 1.451 134 I CB -0.295 37.686 38.000 -0.032 0.000 1.093 134 I HN 0.191 nan 8.210 nan 0.000 0.430 135 K N 1.426 121.811 120.400 -0.025 0.000 2.009 135 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 135 K C 2.019 178.604 176.600 -0.025 0.000 1.049 135 K CA 1.861 58.132 56.287 -0.027 0.000 0.929 135 K CB -0.252 32.245 32.500 -0.006 0.000 0.714 135 K HN 0.425 nan 8.250 nan 0.000 0.440 136 Q N -0.506 119.285 119.800 -0.016 0.000 2.167 136 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 136 Q C 2.092 178.076 176.000 -0.028 0.000 0.970 136 Q CA 1.112 56.905 55.803 -0.017 0.000 0.855 136 Q CB -0.112 28.618 28.738 -0.012 0.000 0.911 136 Q HN 0.354 nan 8.270 nan 0.000 0.438 137 A N 0.649 123.449 122.820 -0.035 0.000 1.865 137 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 137 A C 2.344 179.905 177.584 -0.038 0.000 1.191 137 A CA 1.674 53.687 52.037 -0.041 0.000 0.623 137 A CB -0.836 18.137 19.000 -0.045 0.000 0.826 137 A HN 0.214 nan 8.150 nan 0.000 0.444 138 V N -0.317 119.571 119.914 -0.044 0.000 2.358 138 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 138 V C 2.702 178.779 176.094 -0.029 0.000 1.047 138 V CA 2.256 64.530 62.300 -0.044 0.000 1.035 138 V CB -0.722 31.058 31.823 -0.073 0.000 0.658 138 V HN 0.710 nan 8.190 nan 0.000 0.452 139 Q N 0.401 120.185 119.800 -0.027 0.000 2.291 139 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 139 Q C 2.208 178.200 176.000 -0.013 0.000 0.976 139 Q CA 1.692 57.485 55.803 -0.016 0.000 0.875 139 Q CB -0.413 28.317 28.738 -0.013 0.000 0.927 139 Q HN 0.572 nan 8.270 nan 0.000 0.450 140 R N -1.063 119.426 120.500 -0.018 0.000 2.073 140 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 140 R C 1.808 178.099 176.300 -0.015 0.000 1.120 140 R CA 1.471 57.560 56.100 -0.018 0.000 0.967 140 R CB -0.055 30.230 30.300 -0.026 0.000 0.862 140 R HN 0.256 nan 8.270 nan 0.000 0.436 141 V N 1.237 121.143 119.914 -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 1.375 63.670 62.300 -0.008 0.000 1.036 141 V CB -0.374 31.447 31.823 -0.005 0.000 0.664 141 V HN 0.307 nan 8.190 nan 0.000 0.453 142 M N -0.048 119.554 119.600 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 0.008 0.000 1.067 142 M CA 1.720 57.028 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 -0.323 119.878 120.200 0.002 0.000 2.274 143 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 143 E C 2.079 178.679 176.600 -0.001 0.000 0.996 143 E CA 0.900 57.301 56.400 0.001 0.000 0.840 143 E CB 0.252 29.951 29.700 -0.001 0.000 0.772 143 E HN 0.364 nan 8.360 nan 0.000 0.491 144 S N -0.877 114.821 115.700 -0.004 0.000 2.361 144 S HA -0.071 4.399 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 1.727 59.923 58.200 -0.007 0.000 1.025 144 S CB -0.067 63.127 63.200 -0.011 0.000 0.996 144 S HN 0.404 nan 8.310 nan 0.000 0.422 145 G N -0.388 108.409 108.800 -0.006 0.000 4.887 145 G HA2 0.525 4.485 3.960 -0.000 0.000 0.220 145 G HA3 0.525 4.485 3.960 -0.000 0.000 0.220 145 G C -0.305 174.589 174.900 -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 0.278 123.097 122.820 -0.001 0.000 2.326 146 A HA 0.924 5.244 4.320 -0.000 0.000 0.303 146 A C 0.572 178.177 177.584 0.035 0.000 1.164 146 A CA -0.552 51.486 52.037 0.002 0.000 0.929 146 A CB 0.965 19.974 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 4.715 4.320 -0.000 0.000 0.198 147 K C -0.251 176.546 176.600 0.328 0.000 1.113 147 K CA 0.434 56.829 56.287 0.179 0.000 1.073 147 K CB 1.286 33.903 32.500 0.195 0.000 0.811 147 K HN 1.023 nan 8.250 nan 0.000 0.508 148 G N 0.864 109.812 108.800 0.247 0.000 2.174 148 G HA2 0.497 4.457 3.960 -0.000 0.000 0.312 148 G HA3 0.497 4.457 3.960 -0.000 0.000 0.312 148 G C -1.818 173.180 174.900 0.164 0.000 1.663 148 G CA -0.495 44.746 45.100 0.235 0.000 0.920 148 G HN 0.124 nan 8.290 nan 0.000 0.664 149 A N 1.972 124.842 122.820 0.083 0.000 2.455 149 A HA 0.930 5.250 4.320 -0.000 0.000 0.300 149 A C -0.652 176.927 177.584 -0.008 0.000 1.040 149 A CA -0.832 51.235 52.037 0.051 0.000 0.697 149 A CB 2.188 21.198 19.000 0.017 0.000 1.265 149 A HN 0.928 nan 8.150 nan 0.000 0.407 150 K N 2.226 122.639 120.400 0.022 0.000 2.652 150 K HA 0.594 4.914 4.320 -0.000 0.000 0.249 150 K C -2.020 174.585 176.600 0.007 0.000 0.986 150 K CA -0.290 55.953 56.287 -0.074 0.000 0.867 150 K CB 1.745 34.171 32.500 -0.124 0.000 1.201 150 K HN 0.495 nan 8.250 nan 0.000 0.450 151 V N 5.908 125.758 119.914 -0.106 0.000 2.588 151 V HA 0.595 4.715 4.120 -0.000 0.000 0.304 151 V C -0.554 175.487 176.094 -0.090 0.000 1.042 151 V CA -0.735 61.537 62.300 -0.047 0.000 0.877 151 V CB 1.788 33.580 31.823 -0.051 0.000 0.996 151 V HN 0.690 nan 8.190 nan 0.000 0.425 152 I N 4.727 125.294 120.570 -0.004 0.000 2.607 152 I HA 0.592 4.762 4.170 -0.000 0.000 0.290 152 I C -0.509 175.647 176.117 0.066 0.000 1.129 152 I CA -0.960 60.352 61.300 0.021 0.000 1.042 152 I CB 2.384 40.423 38.000 0.065 0.000 1.242 152 I HN 0.525 nan 8.210 nan 0.000 0.421 153 V N 2.302 122.255 119.914 0.066 0.000 2.975 153 V HA 0.960 5.080 4.120 -0.000 0.000 0.318 153 V C -0.160 175.992 176.094 0.096 0.000 1.077 153 V CA -0.451 61.895 62.300 0.078 0.000 1.000 153 V CB 1.750 33.611 31.823 0.064 0.000 1.066 153 V HN 0.856 nan 8.190 nan 0.000 0.452 154 S N 0.246 116.007 115.700 0.101 0.000 2.537 154 S HA 0.996 5.466 4.470 -0.000 0.000 0.270 154 S C -0.111 174.550 174.600 0.101 0.000 1.142 154 S CA -0.003 58.259 58.200 0.102 0.000 0.870 154 S CB 1.152 64.418 63.200 0.108 0.000 1.112 154 S HN 2.776 nan 8.310 nan 0.000 0.466 155 G N 1.688 110.546 108.800 0.097 0.000 2.298 155 G HA2 0.089 4.049 3.960 -0.000 0.000 0.309 155 G HA3 0.089 4.049 3.960 -0.000 0.000 0.309 155 G C -1.532 173.436 174.900 0.113 0.000 1.279 155 G CA -1.225 43.938 45.100 0.106 0.000 1.042 155 G HN 0.862 nan 8.290 nan 0.000 0.480 156 R N 0.457 121.050 120.500 0.155 0.000 2.402 156 R HA 0.199 4.539 4.340 -0.000 0.000 0.331 156 R C 0.294 176.666 176.300 0.120 0.000 1.040 156 R CA -0.178 55.997 56.100 0.125 0.000 0.980 156 R CB 0.099 30.503 30.300 0.174 0.000 0.967 156 R HN 0.309 nan 8.270 nan 0.000 0.440 157 I N 3.626 124.218 120.570 0.036 0.000 2.270 157 I HA 0.092 4.262 4.170 -0.000 0.000 0.300 157 I C 1.424 177.508 176.117 -0.055 0.000 1.186 157 I CA 0.543 61.863 61.300 0.033 0.000 1.431 157 I CB -0.445 37.575 38.000 0.034 0.000 1.485 157 I HN 1.029 nan 8.210 nan 0.000 0.650 158 G N 4.041 112.772 108.800 -0.115 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 0.809 175.260 174.900 -0.747 0.000 0.996 158 G CA -0.037 44.913 45.100 -0.252 0.000 0.626 158 G HN 1.287 nan 8.290 nan 0.000 0.509 159 G N -0.986 107.250 108.800 -0.939 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 0.298 174.982 174.900 -0.360 0.000 1.048 159 G CA 0.972 45.475 45.100 -0.995 0.000 0.720 159 G HN 2.107 nan 8.290 nan 0.000 0.487 160 A N 0.068 122.752 122.820 -0.226 0.000 2.331 160 A HA 0.767 5.087 4.320 -0.000 0.000 0.283 160 A C 1.181 178.733 177.584 -0.053 0.000 1.142 160 A CA 0.577 52.550 52.037 -0.106 0.000 0.812 160 A CB 0.531 19.489 19.000 -0.071 0.000 1.074 160 A HN 0.394 nan 8.150 nan 0.000 0.497 161 E N 0.876 121.057 120.200 -0.032 0.000 2.026 161 E HA -0.227 4.123 4.350 -0.000 0.000 0.206 161 E C 0.482 177.085 176.600 0.005 0.000 1.028 161 E CA 1.420 57.816 56.400 -0.007 0.000 0.845 161 E CB -0.129 29.568 29.700 -0.005 0.000 0.772 161 E HN 0.762 nan 8.360 nan 0.000 0.462 162 Q N 0.684 120.485 119.800 0.002 0.000 2.300 162 Q HA 0.166 4.506 4.340 -0.000 0.000 0.280 162 Q C -0.669 175.340 176.000 0.016 0.000 1.033 162 Q CA 0.050 55.859 55.803 0.010 0.000 0.903 162 Q CB 1.021 29.763 28.738 0.007 0.000 1.195 162 Q HN 0.258 nan 8.270 nan 0.000 0.386 163 A N 4.432 127.268 122.820 0.027 0.000 2.261 163 A HA 0.642 4.962 4.320 -0.000 0.000 0.275 163 A C -0.038 177.569 177.584 0.038 0.000 1.246 163 A CA 0.306 52.367 52.037 0.039 0.000 0.810 163 A CB 0.402 19.431 19.000 0.047 0.000 1.168 163 A HN 0.849 nan 8.150 nan 0.000 0.506 164 R N -3.187 117.343 120.500 0.050 0.000 2.829 164 R HA 0.488 4.828 4.340 -0.000 0.000 0.284 164 R C -1.823 174.519 176.300 0.069 0.000 1.006 164 R CA 0.236 56.368 56.100 0.052 0.000 0.844 164 R CB 1.114 31.441 30.300 0.046 0.000 1.309 164 R HN 1.025 nan 8.270 nan 0.000 0.494 165 T N 0.897 115.498 114.554 0.077 0.000 3.335 165 T HA 0.269 4.619 4.350 -0.000 0.000 0.321 165 T C -1.749 173.023 174.700 0.120 0.000 0.960 165 T CA -0.537 61.622 62.100 0.098 0.000 1.034 165 T CB 1.196 70.126 68.868 0.104 0.000 1.040 165 T HN 0.515 nan 8.240 nan 0.000 0.454 166 E N 3.785 124.056 120.200 0.118 0.000 2.194 166 E HA 0.441 4.791 4.350 -0.000 0.000 0.284 166 E C -1.190 175.513 176.600 0.172 0.000 1.035 166 E CA -0.525 55.955 56.400 0.134 0.000 0.836 166 E CB 0.542 30.297 29.700 0.093 0.000 1.070 166 E HN 0.646 nan 8.360 nan 0.000 0.401 167 W N 4.471 125.783 121.300 0.020 0.000 2.365 167 W HA 0.606 5.266 4.660 -0.000 0.000 0.316 167 W C -1.048 175.478 176.519 0.012 0.000 1.164 167 W CA -0.372 56.981 57.345 0.012 0.000 1.204 167 W CB 0.970 30.431 29.460 0.002 0.000 1.213 167 W HN 0.568 nan 8.180 nan 0.000 0.539 168 A N 4.513 126.915 122.820 -0.697 0.000 2.500 168 A HA 0.820 5.140 4.320 -0.000 0.000 0.291 168 A C -1.387 175.713 177.584 -0.806 0.000 1.048 168 A CA -0.017 51.632 52.037 -0.647 0.000 0.791 168 A CB 0.415 19.272 19.000 -0.239 0.000 1.309 168 A HN 1.494 nan 8.150 nan 0.000 0.397 169 A N 1.543 123.851 122.820 -0.854 0.000 2.536 169 A HA 0.959 5.279 4.320 -0.000 0.000 0.293 169 A C -0.944 176.470 177.584 -0.283 0.000 1.119 169 A CA -0.150 51.566 52.037 -0.535 0.000 0.654 169 A CB 1.329 19.965 19.000 -0.607 0.000 1.291 169 A HN 1.482 nan 8.150 nan 0.000 0.439 170 Q N -1.315 118.404 119.800 -0.136 0.000 2.702 170 Q HA 0.491 4.831 4.340 -0.000 0.000 0.289 170 Q C 0.034 176.033 176.000 -0.001 0.000 0.923 170 Q CA 0.387 56.166 55.803 -0.040 0.000 0.787 170 Q CB 1.655 30.375 28.738 -0.030 0.000 1.476 170 Q HN 2.900 nan 8.270 nan 0.000 0.402 171 G N 1.506 110.320 108.800 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 -1.143 173.766 174.900 0.015 0.000 1.238 171 G CA -0.152 44.971 45.100 0.038 0.000 0.926 171 G HN 0.569 nan 8.290 nan 0.000 0.574 172 R N -0.747 119.750 120.500 -0.004 0.000 2.445 172 R HA 0.581 4.921 4.340 -0.000 0.000 0.308 172 R C -0.864 175.296 176.300 -0.232 0.000 0.961 172 R CA -0.628 55.387 56.100 -0.141 0.000 0.862 172 R CB 2.209 32.358 30.300 -0.252 0.000 1.144 172 R HN 0.511 nan 8.270 nan 0.000 0.447 173 V N 3.821 123.623 119.914 -0.187 0.000 2.554 173 V HA 0.183 4.303 4.120 -0.000 0.000 0.258 173 V C -2.304 173.731 176.094 -0.098 0.000 0.919 173 V CA -1.307 60.920 62.300 -0.122 0.000 0.910 173 V CB 1.121 32.943 31.823 -0.001 0.000 1.100 173 V HN 0.685 nan 8.190 nan 0.000 0.491 174 P HA 0.210 nan 4.420 nan 0.000 0.256 174 P C 0.996 178.337 177.300 0.068 0.000 1.688 174 P CA 0.078 63.144 63.100 -0.056 0.000 1.162 174 P CB 0.640 32.267 31.700 -0.121 0.000 1.870 175 L N 1.365 122.652 121.223 0.106 0.000 2.362 175 L HA -0.115 4.225 4.340 -0.000 0.000 0.219 175 L C 1.476 178.400 176.870 0.090 0.000 1.134 175 L CA 1.076 55.991 54.840 0.124 0.000 0.807 175 L CB -0.247 41.857 42.059 0.075 0.000 0.927 175 L HN 0.439 nan 8.230 nan 0.000 0.447 176 H N -1.211 117.909 119.070 0.083 0.000 2.533 176 H HA 0.169 4.725 4.556 -0.000 0.000 0.271 176 H C -0.128 175.316 175.328 0.193 0.000 1.000 176 H CA 0.171 56.276 56.048 0.095 0.000 1.149 176 H CB 0.155 29.930 29.762 0.021 0.000 1.375 176 H HN 0.212 nan 8.280 nan 0.000 0.582 177 T N 2.201 116.916 114.554 0.267 0.000 2.792 177 T HA 0.129 4.479 4.350 -0.000 0.000 0.280 177 T C 1.368 176.162 174.700 0.157 0.000 0.990 177 T CA -0.608 61.607 62.100 0.191 0.000 0.960 177 T CB 2.024 70.960 68.868 0.112 0.000 0.939 177 T HN -0.020 nan 8.240 nan 0.000 0.439 178 L N 2.700 123.957 121.223 0.056 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 -0.027 0.000 1.074 178 L CA 1.754 56.528 54.840 -0.111 0.000 0.753 178 L CB -0.821 41.129 42.059 -0.182 0.000 0.888 178 L HN 0.747 nan 8.230 nan 0.000 0.432 179 R N 0.456 120.963 120.500 0.013 0.000 2.808 179 R HA 0.202 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 -0.321 30.007 30.300 0.047 0.000 1.172 179 R HN 0.286 nan 8.270 nan 0.000 0.579 180 A N 2.905 125.822 122.820 0.163 0.000 1.999 180 A HA 0.050 4.370 4.320 -0.000 0.000 0.190 180 A C 0.517 178.202 177.584 0.169 0.000 1.737 180 A CA 0.084 52.343 52.037 0.371 0.000 1.257 180 A CB 0.157 19.399 19.000 0.404 0.000 1.401 180 A HN 0.673 nan 8.150 nan 0.000 0.430 181 N N 0.194 118.934 118.700 0.066 0.000 2.696 181 N HA -0.152 4.588 4.740 -0.000 0.000 0.256 181 N C -0.754 174.767 175.510 0.019 0.000 1.031 181 N CA 0.797 53.843 53.050 -0.006 0.000 0.730 181 N CB -1.834 36.609 38.487 -0.073 0.000 0.894 181 N HN 0.554 nan 8.380 nan 0.000 0.544 182 I N 0.129 120.763 120.570 0.105 0.000 2.325 182 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 182 I C 0.622 176.785 176.117 0.077 0.000 1.019 182 I CA -0.802 60.588 61.300 0.149 0.000 1.302 182 I CB 0.876 39.038 38.000 0.270 0.000 1.401 182 I HN 0.163 nan 8.210 nan 0.000 0.485 183 D N 5.814 126.241 120.400 0.044 0.000 2.308 183 D HA 0.066 4.706 4.640 -0.000 0.000 0.251 183 D C -0.853 175.443 176.300 -0.007 0.000 1.127 183 D CA 0.092 54.100 54.000 0.014 0.000 0.876 183 D CB 0.682 41.477 40.800 -0.008 0.000 1.176 183 D HN 0.290 nan 8.370 nan 0.000 0.446 184 Y N 1.717 121.932 120.300 -0.143 0.000 2.335 184 Y HA 0.512 5.062 4.550 -0.000 0.000 0.323 184 Y C 0.490 176.325 175.900 -0.108 0.000 1.224 184 Y CA -0.274 57.688 58.100 -0.230 0.000 1.241 184 Y CB 1.653 40.007 38.460 -0.176 0.000 1.235 184 Y HN 0.381 nan 8.280 nan 0.000 0.492 185 G N 5.782 114.120 108.800 -0.770 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 -2.087 172.584 174.900 -0.382 0.000 1.611 185 G CA -0.393 44.477 45.100 -0.383 0.000 0.991 185 G HN 0.496 nan 8.290 nan 0.000 0.508 186 F N 3.058 122.864 119.950 -0.240 0.000 2.404 186 F HA 0.826 5.353 4.527 -0.000 0.000 0.339 186 F C -0.051 175.747 175.800 -0.004 0.000 1.105 186 F CA -1.175 56.794 58.000 -0.052 0.000 1.087 186 F CB 1.809 40.946 39.000 0.228 0.000 1.143 186 F HN 0.595 nan 8.300 nan 0.000 0.491 187 A N 6.118 128.423 122.820 -0.858 0.000 2.572 187 A HA 0.695 5.015 4.320 -0.000 0.000 0.295 187 A C -1.953 175.175 177.584 -0.761 0.000 1.072 187 A CA -0.773 50.825 52.037 -0.732 0.000 0.691 187 A CB 1.223 20.048 19.000 -0.292 0.000 1.291 187 A HN 0.650 nan 8.150 nan 0.000 0.404 188 L N 0.388 121.289 121.223 -0.536 0.000 2.431 188 L HA 0.860 5.200 4.340 -0.000 0.000 0.260 188 L C 0.595 177.357 176.870 -0.179 0.000 1.098 188 L CA -0.062 54.595 54.840 -0.305 0.000 0.800 188 L CB 1.220 43.146 42.059 -0.222 0.000 1.210 188 L HN 1.152 nan 8.230 nan 0.000 0.465 189 A N 1.491 124.243 122.820 -0.113 0.000 2.497 189 A HA 0.526 4.846 4.320 -0.000 0.000 0.280 189 A C -0.568 176.960 177.584 -0.094 0.000 1.065 189 A CA -0.691 51.293 52.037 -0.087 0.000 0.781 189 A CB 0.846 19.814 19.000 -0.053 0.000 1.289 189 A HN 0.656 nan 8.150 nan 0.000 0.415 190 R N 1.922 122.359 120.500 -0.105 0.000 2.210 190 R HA 0.479 4.819 4.340 -0.000 0.000 0.338 190 R C -0.032 176.161 176.300 -0.179 0.000 1.062 190 R CA 0.169 56.194 56.100 -0.124 0.000 0.902 190 R CB 0.992 31.231 30.300 -0.100 0.000 1.050 190 R HN 0.793 nan 8.270 nan 0.000 0.461 191 T N -1.381 112.991 114.554 -0.303 0.000 2.885 191 T HA 0.160 4.510 4.350 -0.000 0.000 0.285 191 T C 1.120 175.506 174.700 -0.522 0.000 1.019 191 T CA -0.857 60.903 62.100 -0.567 0.000 1.010 191 T CB 1.900 70.028 68.868 -1.234 0.000 1.022 191 T HN 0.379 nan 8.240 nan 0.000 0.466 192 T N 1.009 115.328 114.554 -0.391 0.000 2.996 192 T HA -0.068 4.282 4.350 -0.000 0.000 0.271 192 T C 0.657 175.323 174.700 -0.056 0.000 1.126 192 T CA 1.400 63.422 62.100 -0.131 0.000 1.103 192 T CB -0.741 68.139 68.868 0.020 0.000 0.870 192 T HN 0.879 nan 8.240 nan 0.000 0.528 193 Y N -0.752 119.555 120.300 0.011 0.000 2.612 193 Y HA 0.668 5.218 4.550 -0.000 0.000 0.250 193 Y C 0.928 176.836 175.900 0.013 0.000 1.175 193 Y CA -0.682 57.424 58.100 0.011 0.000 1.205 193 Y CB 0.029 38.496 38.460 0.012 0.000 1.201 193 Y HN 0.146 nan 8.280 nan 0.000 0.532 194 G N -0.018 108.719 108.800 -0.106 0.000 2.233 194 G HA2 0.174 4.134 3.960 -0.000 0.000 0.162 194 G HA3 0.174 4.134 3.960 -0.000 0.000 0.162 194 G C -1.411 173.435 174.900 -0.090 0.000 1.327 194 G CA -0.311 44.770 45.100 -0.032 0.000 1.187 194 G HN 0.203 nan 8.290 nan 0.000 0.479 195 V N 0.795 120.697 119.914 -0.020 0.000 3.204 195 V HA 0.963 5.083 4.120 -0.000 0.000 0.316 195 V C -0.395 175.708 176.094 0.014 0.000 1.160 195 V CA -0.886 61.404 62.300 -0.018 0.000 1.044 195 V CB 1.918 33.752 31.823 0.017 0.000 1.136 195 V HN 1.157 nan 8.190 nan 0.000 0.455 196 L N 0.860 122.096 121.223 0.021 0.000 2.705 196 L HA 0.618 4.958 4.340 -0.000 0.000 0.260 196 L C -0.245 176.658 176.870 0.054 0.000 0.921 196 L CA 0.168 55.038 54.840 0.050 0.000 0.948 196 L CB 1.332 43.414 42.059 0.039 0.000 1.427 196 L HN 0.894 nan 8.230 nan 0.000 0.432 197 G N 2.871 111.729 108.800 0.096 0.000 2.412 197 G HA2 0.618 4.578 3.960 -0.000 0.000 0.318 197 G HA3 0.618 4.578 3.960 -0.000 0.000 0.318 197 G C -1.228 173.737 174.900 0.108 0.000 1.146 197 G CA -0.342 44.846 45.100 0.146 0.000 0.882 197 G HN 0.361 nan 8.290 nan 0.000 0.501 198 V N 1.355 121.334 119.914 0.108 0.000 2.668 198 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 198 V C -0.348 175.804 176.094 0.096 0.000 1.071 198 V CA -0.847 61.480 62.300 0.045 0.000 0.894 198 V CB 1.952 33.735 31.823 -0.066 0.000 1.008 198 V HN 0.771 nan 8.190 nan 0.000 0.425 199 K N 2.603 123.046 120.400 0.072 0.000 2.375 199 K HA 0.929 5.249 4.320 -0.000 0.000 0.249 199 K C -0.866 175.709 176.600 -0.043 0.000 0.942 199 K CA -0.670 55.625 56.287 0.014 0.000 0.806 199 K CB 2.727 35.357 32.500 0.216 0.000 1.227 199 K HN 0.827 nan 8.250 nan 0.000 0.430 200 A N 2.236 124.898 122.820 -0.263 0.000 2.455 200 A HA 0.661 4.981 4.320 -0.000 0.000 0.300 200 A C -1.976 175.434 177.584 -0.290 0.000 1.040 200 A CA -0.608 51.339 52.037 -0.149 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 2.383 122.635 120.300 -0.079 0.000 2.329 201 Y HA 0.546 5.096 4.550 -0.000 0.000 0.328 201 Y C -0.388 175.528 175.900 0.028 0.000 0.992 201 Y CA -1.021 57.078 58.100 -0.001 0.000 1.151 201 Y CB 1.911 40.393 38.460 0.036 0.000 1.150 201 Y HN 0.471 nan 8.280 nan 0.000 0.450 202 I N 4.912 125.572 120.570 0.151 0.000 2.420 202 I HA 0.158 4.328 4.170 -0.000 0.000 0.282 202 I C -0.681 175.537 176.117 0.167 0.000 1.019 202 I CA -1.016 60.359 61.300 0.125 0.000 1.130 202 I CB 0.801 38.827 38.000 0.042 0.000 1.262 202 I HN 0.441 nan 8.210 nan 0.000 0.454 203 F N 7.478 127.465 119.950 0.062 0.000 2.438 203 F HA 0.504 5.031 4.527 -0.000 0.000 0.356 203 F C -0.127 175.693 175.800 0.032 0.000 1.099 203 F CA 0.203 58.236 58.000 0.055 0.000 1.185 203 F CB 0.826 39.862 39.000 0.060 0.000 1.115 203 F HN 0.401 nan 8.300 nan 0.000 0.526 204 L N 3.677 124.449 121.223 -0.752 0.000 3.794 204 L HA 0.451 4.791 4.340 -0.000 0.000 0.185 204 L C 1.324 177.753 176.870 -0.735 0.000 1.179 204 L CA -0.212 54.257 54.840 -0.618 0.000 0.903 204 L CB -0.986 40.913 42.059 -0.266 0.000 1.582 204 L HN 0.658 nan 8.230 nan 0.000 0.677 205 G N 0.247 108.801 108.800 -0.409 0.000 2.732 205 G HA2 0.294 4.254 3.960 -0.000 0.000 0.244 205 G HA3 0.294 4.254 3.960 -0.000 0.000 0.244 205 G C -0.748 174.021 174.900 -0.218 0.000 1.226 205 G CA 0.236 45.185 45.100 -0.252 0.000 0.860 205 G HN 0.420 nan 8.290 nan 0.000 0.583 206 E N -1.362 118.793 120.200 -0.075 0.000 2.401 206 E HA 0.443 4.793 4.350 -0.000 0.000 0.280 206 E C -0.344 176.271 176.600 0.025 0.000 1.039 206 E CA -0.639 55.780 56.400 0.032 0.000 0.814 206 E CB 1.945 31.699 29.700 0.089 0.000 1.275 206 E HN 0.839 nan 8.360 nan 0.000 0.448 207 V N 0.000 119.940 119.914 0.044 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