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 2xqd_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 0.000 174.869 174.900 -0.051 0.000 0.946 2 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 3 N N 0.630 119.292 118.700 -0.064 0.000 3.185 3 N HA 0.616 5.356 4.740 -0.000 0.000 0.238 3 N C -0.854 174.593 175.510 -0.106 0.000 1.451 3 N CA -0.858 52.142 53.050 -0.082 0.000 0.888 3 N CB 1.029 39.470 38.487 -0.077 0.000 1.413 3 N HN 0.548 nan 8.380 nan 0.000 0.511 4 K N -0.061 120.253 120.400 -0.144 0.000 3.387 4 K HA -0.071 4.249 4.320 -0.000 0.000 0.992 4 K C -0.501 175.980 176.600 -0.198 0.000 1.427 4 K CA -0.043 56.130 56.287 -0.191 0.000 1.165 4 K CB -0.731 31.681 32.500 -0.147 0.000 3.252 4 K HN 0.651 nan 8.250 nan 0.000 0.133 5 I N -0.206 120.205 120.570 -0.266 0.000 2.970 5 I HA 0.284 4.454 4.170 -0.000 0.000 0.310 5 I C 0.737 176.723 176.117 -0.218 0.000 1.010 5 I CA -0.330 60.843 61.300 -0.212 0.000 1.228 5 I CB 0.401 38.281 38.000 -0.200 0.000 1.433 5 I HN 0.636 nan 8.210 nan 0.000 0.573 6 H N 4.869 123.797 119.070 -0.237 0.000 3.091 6 H HA 0.116 4.672 4.556 -0.000 0.000 0.289 6 H C -1.594 173.578 175.328 -0.260 0.000 0.995 6 H CA -0.468 55.377 56.048 -0.338 0.000 1.461 6 H CB 0.586 30.184 29.762 -0.274 0.000 1.510 6 H HN 0.367 nan 8.280 nan 0.000 0.546 7 P HA -0.275 nan 4.420 nan 0.000 0.216 7 P C 1.423 178.774 177.300 0.085 0.000 1.157 7 P CA 1.489 64.555 63.100 -0.056 0.000 0.880 7 P CB 0.416 32.043 31.700 -0.122 0.000 0.791 8 I N -0.078 120.577 120.570 0.141 0.000 2.072 8 I HA -0.170 4.000 4.170 -0.000 0.000 0.235 8 I C 2.806 178.896 176.117 -0.045 0.000 1.058 8 I CA 1.937 63.278 61.300 0.068 0.000 1.320 8 I CB -1.511 36.526 38.000 0.063 0.000 1.047 8 I HN -0.003 nan 8.210 nan 0.000 0.397 9 G N 0.524 109.274 108.800 -0.084 0.000 2.550 9 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.222 9 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.222 9 G C 1.577 176.463 174.900 -0.024 0.000 1.113 9 G CA 0.946 45.963 45.100 -0.138 0.000 0.748 9 G HN 0.367 nan 8.290 nan 0.000 0.585 10 F N 1.367 121.249 119.950 -0.113 0.000 2.293 10 F HA 0.164 4.691 4.527 -0.000 0.000 0.297 10 F C 2.290 178.030 175.800 -0.099 0.000 1.089 10 F CA 0.705 58.644 58.000 -0.102 0.000 1.377 10 F CB 0.212 39.150 39.000 -0.103 0.000 1.051 10 F HN -0.034 nan 8.300 nan 0.000 0.511 11 R N 0.428 120.807 120.500 -0.202 0.000 2.334 11 R HA 0.157 4.497 4.340 -0.000 0.000 0.216 11 R C 2.058 178.203 176.300 -0.260 0.000 0.905 11 R CA 0.045 55.978 56.100 -0.278 0.000 1.064 11 R CB -0.901 29.316 30.300 -0.138 0.000 1.046 11 R HN 0.395 nan 8.270 nan 0.000 0.508 12 L N 0.274 121.307 121.223 -0.318 0.000 1.957 12 L HA -0.235 4.104 4.340 -0.000 0.000 0.228 12 L C 2.301 178.950 176.870 -0.369 0.000 1.086 12 L CA 2.083 56.608 54.840 -0.525 0.000 0.796 12 L CB -1.103 40.526 42.059 -0.717 0.000 0.900 12 L HN 0.301 nan 8.230 nan 0.000 0.439 13 G N -0.616 108.110 108.800 -0.123 0.000 2.537 13 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.220 13 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.220 13 G C 0.609 175.541 174.900 0.054 0.000 1.111 13 G CA 0.636 45.808 45.100 0.120 0.000 0.748 13 G HN 0.421 nan 8.290 nan 0.000 0.564 14 I N -2.762 117.781 120.570 -0.045 0.000 2.644 14 I HA 0.428 4.598 4.170 -0.000 0.000 0.291 14 I C 0.464 176.547 176.117 -0.057 0.000 1.180 14 I CA 0.103 61.380 61.300 -0.038 0.000 1.040 14 I CB 1.572 39.532 38.000 -0.067 0.000 1.255 14 I HN 0.165 nan 8.210 nan 0.000 0.422 15 T N 2.838 117.382 114.554 -0.017 0.000 13.705 15 T HA -0.239 4.111 4.350 -0.000 0.000 0.418 15 T C 0.400 175.095 174.700 -0.009 0.000 1.449 15 T CA 1.297 63.392 62.100 -0.008 0.000 2.358 15 T CB -0.978 67.880 68.868 -0.018 0.000 2.772 15 T HN 0.860 nan 8.240 nan 0.000 0.461 16 R N 3.533 124.004 120.500 -0.050 0.000 2.532 16 R HA 0.677 5.017 4.340 -0.000 0.000 0.272 16 R C -0.829 175.409 176.300 -0.104 0.000 1.032 16 R CA -0.531 55.532 56.100 -0.061 0.000 1.089 16 R CB 0.789 31.044 30.300 -0.076 0.000 1.098 16 R HN 0.533 nan 8.270 nan 0.000 0.526 17 D N 0.524 120.880 120.400 -0.073 0.000 2.533 17 D HA 0.283 4.923 4.640 -0.000 0.000 0.247 17 D C -0.593 175.678 176.300 -0.049 0.000 1.056 17 D CA -0.458 53.547 54.000 0.007 0.000 1.054 17 D CB 0.930 41.828 40.800 0.163 0.000 1.400 17 D HN 0.368 nan 8.370 nan 0.000 0.533 18 W N 1.139 122.426 121.300 -0.021 0.000 2.190 18 W HA 0.119 4.779 4.660 -0.000 0.000 0.330 18 W C 0.911 177.424 176.519 -0.010 0.000 1.299 18 W CA -0.162 57.161 57.345 -0.037 0.000 1.215 18 W CB 0.618 30.031 29.460 -0.078 0.000 1.147 18 W HN 0.429 nan 8.180 nan 0.000 0.563 19 E N 1.214 121.512 120.200 0.163 0.000 2.476 19 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 19 E C 0.263 176.954 176.600 0.152 0.000 1.064 19 E CA 0.215 56.698 56.400 0.139 0.000 0.866 19 E CB 0.533 30.293 29.700 0.099 0.000 0.952 19 E HN 0.051 nan 8.360 nan 0.000 0.492 20 S N 1.202 116.999 115.700 0.162 0.000 2.680 20 S HA 0.214 4.684 4.470 -0.000 0.000 0.262 20 S C -1.453 173.090 174.600 -0.095 0.000 1.138 20 S CA -0.971 57.281 58.200 0.085 0.000 1.072 20 S CB 0.414 63.650 63.200 0.061 0.000 1.097 20 S HN 0.182 nan 8.310 nan 0.000 0.468 21 R N 4.304 124.785 120.500 -0.032 0.000 2.480 21 R HA 0.714 5.054 4.340 -0.000 0.000 0.306 21 R C -1.010 175.320 176.300 0.050 0.000 0.958 21 R CA -0.642 55.367 56.100 -0.152 0.000 0.861 21 R CB 0.845 31.114 30.300 -0.051 0.000 1.171 21 R HN 0.707 nan 8.270 nan 0.000 0.445 22 W N 1.881 123.147 121.300 -0.057 0.000 3.370 22 W HA 0.261 4.921 4.660 -0.000 0.000 0.304 22 W C -2.293 174.219 176.519 -0.011 0.000 1.161 22 W CA -1.302 56.027 57.345 -0.026 0.000 1.132 22 W CB 0.081 29.513 29.460 -0.047 0.000 1.377 22 W HN 0.582 nan 8.180 nan 0.000 0.568 23 Y N 2.324 122.822 120.300 0.331 0.000 2.403 23 Y HA 0.782 5.332 4.550 -0.000 0.000 0.323 23 Y C -0.358 175.782 175.900 0.400 0.000 1.226 23 Y CA 0.170 58.421 58.100 0.251 0.000 1.235 23 Y CB 1.583 40.115 38.460 0.121 0.000 1.248 23 Y HN 0.816 nan 8.280 nan 0.000 0.489 24 A N 1.985 124.316 122.820 -0.815 0.000 2.566 24 A HA 0.686 5.006 4.320 -0.000 0.000 0.290 24 A C -1.150 176.085 177.584 -0.580 0.000 1.071 24 A CA -0.313 51.511 52.037 -0.355 0.000 0.658 24 A CB 0.656 19.743 19.000 0.145 0.000 1.285 24 A HN 1.251 nan 8.150 nan 0.000 0.427 25 G N -0.841 107.898 108.800 -0.101 0.000 2.644 25 G HA2 0.536 4.496 3.960 -0.000 0.000 0.307 25 G HA3 0.536 4.496 3.960 -0.000 0.000 0.307 25 G C 0.408 175.357 174.900 0.083 0.000 1.250 25 G CA -0.106 44.994 45.100 -0.001 0.000 0.996 25 G HN 0.970 nan 8.290 nan 0.000 0.489 26 K N -0.006 120.421 120.400 0.046 0.000 2.127 26 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 26 K C 1.985 178.631 176.600 0.077 0.000 1.050 26 K CA 1.691 57.999 56.287 0.036 0.000 0.929 26 K CB -0.069 32.441 32.500 0.017 0.000 0.715 26 K HN 0.348 nan 8.250 nan 0.000 0.457 27 K N 0.187 120.643 120.400 0.093 0.000 2.057 27 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 27 K C 2.246 178.956 176.600 0.184 0.000 1.050 27 K CA 1.249 57.606 56.287 0.117 0.000 0.935 27 K CB 0.107 32.663 32.500 0.094 0.000 0.715 27 K HN 0.195 nan 8.250 nan 0.000 0.439 28 Q N -1.162 118.739 119.800 0.167 0.000 2.378 28 Q HA 0.016 4.356 4.340 -0.000 0.000 0.216 28 Q C 1.536 177.636 176.000 0.166 0.000 0.892 28 Q CA 0.346 56.259 55.803 0.184 0.000 0.931 28 Q CB 0.043 28.822 28.738 0.070 0.000 1.086 28 Q HN 0.358 nan 8.270 nan 0.000 0.528 29 Y N 2.401 122.740 120.300 0.064 0.000 2.053 29 Y HA -0.333 4.217 4.550 -0.000 0.000 0.277 29 Y C 2.722 178.678 175.900 0.092 0.000 1.159 29 Y CA 2.361 60.535 58.100 0.122 0.000 1.125 29 Y CB 0.070 38.562 38.460 0.055 0.000 0.969 29 Y HN 0.043 nan 8.280 nan 0.000 0.492 30 R N -0.748 119.890 120.500 0.230 0.000 2.134 30 R HA -0.271 4.069 4.340 -0.000 0.000 0.248 30 R C 2.167 178.402 176.300 -0.108 0.000 1.143 30 R CA 2.279 58.381 56.100 0.004 0.000 0.957 30 R CB -0.499 29.662 30.300 -0.232 0.000 0.867 30 R HN 0.519 nan 8.270 nan 0.000 0.441 31 H N 0.157 119.259 119.070 0.055 0.000 2.284 31 H HA -0.090 4.466 4.556 -0.000 0.000 0.304 31 H C 2.362 177.653 175.328 -0.061 0.000 1.069 31 H CA 1.678 57.722 56.048 -0.006 0.000 1.327 31 H CB -0.558 29.185 29.762 -0.030 0.000 1.387 31 H HN 0.210 nan 8.280 nan 0.000 0.498 32 L N 0.299 121.500 121.223 -0.036 0.000 2.010 32 L HA -0.258 4.082 4.340 -0.000 0.000 0.219 32 L C 2.757 179.562 176.870 -0.108 0.000 1.077 32 L CA 1.029 55.695 54.840 -0.291 0.000 0.773 32 L CB -0.588 40.944 42.059 -0.879 0.000 0.892 32 L HN 0.125 nan 8.230 nan 0.000 0.436 33 L N -0.214 121.053 121.223 0.072 0.000 1.971 33 L HA -0.280 4.060 4.340 -0.000 0.000 0.215 33 L C 2.401 179.338 176.870 0.111 0.000 1.072 33 L CA 1.784 56.739 54.840 0.191 0.000 0.758 33 L CB -0.621 41.555 42.059 0.195 0.000 0.889 33 L HN 0.130 nan 8.230 nan 0.000 0.433 34 L N -0.820 120.448 121.223 0.075 0.000 2.081 34 L HA -0.304 4.036 4.340 -0.000 0.000 0.212 34 L C 2.573 179.472 176.870 0.048 0.000 1.080 34 L CA 1.770 56.645 54.840 0.058 0.000 0.754 34 L CB -0.296 41.794 42.059 0.052 0.000 0.893 34 L HN 0.506 nan 8.230 nan 0.000 0.433 35 E N -0.193 120.025 120.200 0.029 0.000 2.007 35 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 35 E C 1.699 178.311 176.600 0.020 0.000 0.999 35 E CA 1.787 58.189 56.400 0.003 0.000 0.811 35 E CB 0.007 29.675 29.700 -0.052 0.000 0.762 35 E HN 0.511 nan 8.360 nan 0.000 0.450 36 D N 0.148 120.573 120.400 0.041 0.000 2.190 36 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 36 D C 1.912 178.263 176.300 0.086 0.000 0.992 36 D CA 0.861 54.915 54.000 0.090 0.000 0.854 36 D CB -0.277 40.644 40.800 0.202 0.000 0.936 36 D HN 0.086 nan 8.370 nan 0.000 0.462 37 Q N 0.657 120.505 119.800 0.079 0.000 2.030 37 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 37 Q C 2.095 178.126 176.000 0.052 0.000 0.986 37 Q CA 1.549 57.393 55.803 0.068 0.000 0.843 37 Q CB -0.049 28.727 28.738 0.062 0.000 0.904 37 Q HN 0.386 nan 8.270 nan 0.000 0.420 38 R N -0.402 120.122 120.500 0.041 0.000 2.090 38 R HA 0.005 4.345 4.340 -0.000 0.000 0.228 38 R C 2.439 178.758 176.300 0.031 0.000 1.110 38 R CA 1.284 57.403 56.100 0.032 0.000 0.973 38 R CB -0.613 29.701 30.300 0.023 0.000 0.869 38 R HN 0.280 nan 8.270 nan 0.000 0.440 39 I N 1.225 121.813 120.570 0.032 0.000 2.194 39 I HA -0.289 3.881 4.170 -0.000 0.000 0.246 39 I C 2.707 178.847 176.117 0.040 0.000 1.093 39 I CA 1.494 62.812 61.300 0.030 0.000 1.355 39 I CB -0.276 37.741 38.000 0.030 0.000 1.046 39 I HN 0.171 nan 8.210 nan 0.000 0.413 40 R N 0.547 121.078 120.500 0.052 0.000 2.057 40 R HA -0.059 4.281 4.340 -0.000 0.000 0.229 40 R C 2.422 178.753 176.300 0.052 0.000 1.136 40 R CA 1.404 57.538 56.100 0.058 0.000 0.952 40 R CB -1.014 29.328 30.300 0.069 0.000 0.848 40 R HN 0.423 nan 8.270 nan 0.000 0.430 41 G N 2.282 111.110 108.800 0.047 0.000 2.586 41 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 41 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 41 G C 1.439 176.361 174.900 0.035 0.000 1.216 41 G CA 1.014 46.138 45.100 0.040 0.000 0.786 41 G HN 0.210 nan 8.290 nan 0.000 0.583 42 L N 0.540 121.781 121.223 0.031 0.000 1.963 42 L HA -0.152 4.188 4.340 -0.000 0.000 0.220 42 L C 2.952 179.840 176.870 0.031 0.000 1.076 42 L CA 1.912 56.767 54.840 0.026 0.000 0.772 42 L CB -0.575 41.496 42.059 0.021 0.000 0.892 42 L HN 0.310 nan 8.230 nan 0.000 0.435 43 L N -0.754 120.490 121.223 0.035 0.000 1.990 43 L HA -0.289 4.051 4.340 -0.000 0.000 0.213 43 L C 2.504 179.406 176.870 0.054 0.000 1.072 43 L CA 1.970 56.833 54.840 0.039 0.000 0.755 43 L CB -0.882 41.200 42.059 0.037 0.000 0.889 43 L HN 0.397 nan 8.230 nan 0.000 0.432 44 E N -0.138 120.098 120.200 0.061 0.000 2.267 44 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 44 E C 2.102 178.747 176.600 0.075 0.000 0.998 44 E CA 1.114 57.561 56.400 0.080 0.000 0.830 44 E CB -0.067 29.677 29.700 0.074 0.000 0.751 44 E HN 0.408 nan 8.360 nan 0.000 0.491 45 K N 0.943 121.372 120.400 0.049 0.000 2.067 45 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 45 K C 0.934 177.560 176.600 0.043 0.000 1.048 45 K CA 0.839 57.144 56.287 0.030 0.000 0.954 45 K CB 0.433 32.944 32.500 0.018 0.000 0.737 45 K HN -0.095 nan 8.250 nan 0.000 0.444 46 E N 0.859 121.086 120.200 0.046 0.000 2.434 46 E HA 0.090 4.440 4.350 -0.000 0.000 0.243 46 E C -0.389 176.245 176.600 0.057 0.000 1.250 46 E CA 0.032 56.460 56.400 0.046 0.000 1.568 46 E CB 0.879 30.597 29.700 0.030 0.000 1.435 46 E HN 0.157 nan 8.360 nan 0.000 0.432 47 L N -0.788 120.487 121.223 0.087 0.000 4.070 47 L HA 0.075 4.415 4.340 -0.000 0.000 0.398 47 L C 0.791 177.720 176.870 0.099 0.000 1.215 47 L CA -0.010 54.875 54.840 0.075 0.000 1.332 47 L CB -0.038 42.053 42.059 0.053 0.000 1.499 47 L HN 0.107 nan 8.230 nan 0.000 0.613 48 Y N 0.951 121.255 120.300 0.006 0.000 2.145 48 Y HA -0.243 4.307 4.550 -0.000 0.000 0.286 48 Y C 2.500 178.402 175.900 0.003 0.000 1.145 48 Y CA 2.105 60.207 58.100 0.003 0.000 1.148 48 Y CB 0.008 38.467 38.460 -0.002 0.000 0.981 48 Y HN 0.341 nan 8.280 nan 0.000 0.507 49 S N -0.107 115.646 115.700 0.088 0.000 2.440 49 S HA -0.236 4.234 4.470 -0.000 0.000 0.240 49 S C 1.974 176.535 174.600 -0.065 0.000 1.014 49 S CA 1.001 59.205 58.200 0.006 0.000 0.980 49 S CB -0.898 62.333 63.200 0.051 0.000 0.775 49 S HN 0.496 nan 8.310 nan 0.000 0.499 50 A N 1.102 123.887 122.820 -0.058 0.000 2.238 50 A HA 0.567 4.887 4.320 -0.000 0.000 0.210 50 A C 1.386 178.915 177.584 -0.093 0.000 1.179 50 A CA 0.292 52.296 52.037 -0.054 0.000 0.827 50 A CB -0.999 17.990 19.000 -0.019 0.000 0.856 50 A HN 1.531 nan 8.150 nan 0.000 0.488 51 G N 0.492 109.182 108.800 -0.183 0.000 2.402 51 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.241 51 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.241 51 G C -0.199 174.644 174.900 -0.096 0.000 0.871 51 G CA 0.368 45.337 45.100 -0.218 0.000 1.232 51 G HN 1.564 nan 8.290 nan 0.000 0.369 52 L N 0.867 122.056 121.223 -0.057 0.000 2.322 52 L HA 0.955 5.295 4.340 -0.000 0.000 0.281 52 L C 0.230 177.122 176.870 0.036 0.000 1.014 52 L CA -0.707 54.141 54.840 0.013 0.000 0.815 52 L CB 2.134 44.215 42.059 0.036 0.000 1.247 52 L HN 0.926 nan 8.230 nan 0.000 0.421 53 A N 3.535 126.392 122.820 0.061 0.000 2.330 53 A HA 0.847 5.167 4.320 -0.000 0.000 0.327 53 A C -0.138 177.518 177.584 0.119 0.000 1.155 53 A CA -0.686 51.391 52.037 0.066 0.000 0.803 53 A CB 1.050 20.072 19.000 0.037 0.000 1.208 53 A HN 0.954 nan 8.150 nan 0.000 0.477 54 R N -0.430 120.142 120.500 0.120 0.000 1.024 54 R HA -0.090 4.250 4.340 -0.000 0.000 0.429 54 R C -1.675 174.737 176.300 0.187 0.000 1.365 54 R CA 0.970 57.173 56.100 0.172 0.000 1.302 54 R CB -0.919 29.513 30.300 0.221 0.000 3.631 54 R HN 1.213 nan 8.270 nan 0.000 0.508 55 V N 4.907 124.917 119.914 0.161 0.000 2.818 55 V HA 0.223 4.343 4.120 -0.000 0.000 0.256 55 V C -0.820 175.337 176.094 0.105 0.000 0.925 55 V CA -0.670 61.689 62.300 0.098 0.000 0.908 55 V CB 1.448 33.317 31.823 0.078 0.000 1.052 55 V HN 0.756 nan 8.190 nan 0.000 0.498 56 D N 3.782 124.243 120.400 0.101 0.000 2.357 56 D HA 0.544 5.184 4.640 -0.000 0.000 0.242 56 D C -0.149 176.212 176.300 0.102 0.000 1.153 56 D CA 0.274 54.345 54.000 0.120 0.000 0.918 56 D CB 2.127 43.010 40.800 0.139 0.000 1.181 56 D HN 0.329 nan 8.370 nan 0.000 0.435 57 I N 1.217 121.874 120.570 0.145 0.000 2.571 57 I HA 0.124 4.294 4.170 -0.000 0.000 0.286 57 I C -0.256 176.012 176.117 0.252 0.000 1.134 57 I CA -0.468 60.937 61.300 0.174 0.000 1.052 57 I CB 1.752 39.881 38.000 0.215 0.000 1.237 57 I HN 0.114 nan 8.210 nan 0.000 0.435 58 E N 6.313 126.626 120.200 0.187 0.000 2.281 58 E HA 0.690 5.040 4.350 -0.000 0.000 0.262 58 E C -0.998 175.685 176.600 0.139 0.000 0.933 58 E CA -1.169 55.355 56.400 0.207 0.000 0.809 58 E CB 2.535 32.310 29.700 0.126 0.000 1.242 58 E HN 0.349 nan 8.360 nan 0.000 0.418 59 R N 0.206 120.795 120.500 0.147 0.000 2.651 59 R HA 0.612 4.952 4.340 -0.000 0.000 0.278 59 R C -0.476 175.852 176.300 0.047 0.000 1.010 59 R CA -0.481 55.627 56.100 0.014 0.000 0.896 59 R CB 1.921 32.115 30.300 -0.176 0.000 1.211 59 R HN 0.659 nan 8.270 nan 0.000 0.456 60 A N 1.316 124.139 122.820 0.004 0.000 2.113 60 A HA 0.762 5.082 4.320 -0.000 0.000 0.211 60 A C -0.545 177.036 177.584 -0.004 0.000 2.359 60 A CA 0.605 52.651 52.037 0.015 0.000 1.274 60 A CB 0.273 19.278 19.000 0.008 0.000 1.160 60 A HN 0.643 nan 8.150 nan 0.000 0.585 61 A N -0.321 122.486 122.820 -0.021 0.000 2.414 61 A HA 0.571 4.891 4.320 -0.000 0.000 0.286 61 A C -1.023 176.534 177.584 -0.044 0.000 1.073 61 A CA -0.070 51.949 52.037 -0.030 0.000 0.727 61 A CB 0.266 19.256 19.000 -0.015 0.000 1.215 61 A HN 0.567 nan 8.150 nan 0.000 0.430 62 D N 1.491 121.852 120.400 -0.065 0.000 2.720 62 D HA -0.180 4.460 4.640 -0.000 0.000 0.229 62 D C 0.160 176.425 176.300 -0.059 0.000 1.198 62 D CA 2.232 56.191 54.000 -0.069 0.000 0.639 62 D CB -0.737 40.031 40.800 -0.053 0.000 1.003 62 D HN 0.853 nan 8.370 nan 0.000 0.411 63 N N -1.902 116.757 118.700 -0.068 0.000 2.710 63 N HA 0.606 5.346 4.740 -0.000 0.000 0.257 63 N C -1.303 174.169 175.510 -0.064 0.000 1.327 63 N CA -0.768 52.251 53.050 -0.052 0.000 0.861 63 N CB 1.194 39.662 38.487 -0.033 0.000 1.532 63 N HN -0.079 nan 8.380 nan 0.000 0.499 64 V N -1.106 118.780 119.914 -0.046 0.000 3.049 64 V HA 0.752 4.872 4.120 -0.000 0.000 0.309 64 V C 0.978 177.065 176.094 -0.012 0.000 1.148 64 V CA -0.346 61.929 62.300 -0.042 0.000 0.990 64 V CB 1.104 32.894 31.823 -0.056 0.000 1.039 64 V HN 1.024 nan 8.190 nan 0.000 0.430 65 A N 1.481 124.307 122.820 0.010 0.000 1.850 65 A HA 0.302 4.622 4.320 -0.000 0.000 0.212 65 A C 0.982 178.571 177.584 0.009 0.000 1.208 65 A CA 1.036 53.084 52.037 0.019 0.000 0.609 65 A CB -0.313 18.715 19.000 0.045 0.000 0.860 65 A HN 1.666 nan 8.150 nan 0.000 0.448 66 V N 1.712 121.638 119.914 0.019 0.000 5.898 66 V HA -0.184 3.936 4.120 -0.000 0.000 0.185 66 V C 0.024 176.102 176.094 -0.025 0.000 0.709 66 V CA 1.033 63.336 62.300 0.006 0.000 0.601 66 V CB -2.503 29.322 31.823 0.003 0.000 0.554 66 V HN 0.571 nan 8.190 nan 0.000 0.405 67 T N 3.965 118.487 114.554 -0.053 0.000 2.799 67 T HA 0.562 4.912 4.350 -0.000 0.000 0.286 67 T C 0.075 174.643 174.700 -0.220 0.000 0.973 67 T CA -0.463 61.555 62.100 -0.137 0.000 1.035 67 T CB 1.922 70.691 68.868 -0.165 0.000 0.932 67 T HN 0.344 nan 8.240 nan 0.000 0.469 68 V N 5.477 125.263 119.914 -0.212 0.000 2.313 68 V HA 0.219 4.339 4.120 -0.000 0.000 0.278 68 V C -0.055 175.922 176.094 -0.195 0.000 1.017 68 V CA -0.945 61.254 62.300 -0.169 0.000 0.823 68 V CB 0.415 32.203 31.823 -0.059 0.000 1.010 68 V HN 0.843 nan 8.190 nan 0.000 0.443 69 H N 3.739 122.825 119.070 0.027 0.000 2.899 69 H HA 0.469 5.025 4.556 -0.000 0.000 0.303 69 H C -0.240 175.095 175.328 0.011 0.000 1.042 69 H CA 0.178 56.238 56.048 0.020 0.000 1.479 69 H CB 1.479 31.256 29.762 0.025 0.000 1.493 69 H HN 0.372 nan 8.280 nan 0.000 0.534 70 V N 1.523 121.499 119.914 0.103 0.000 3.078 70 V HA 0.334 4.454 4.120 -0.000 0.000 0.311 70 V C 0.930 177.044 176.094 0.032 0.000 1.138 70 V CA -0.412 61.916 62.300 0.047 0.000 1.007 70 V CB 1.926 33.760 31.823 0.018 0.000 1.045 70 V HN 0.837 nan 8.190 nan 0.000 0.432 71 A N 2.045 124.867 122.820 0.002 0.000 1.855 71 A HA 0.112 4.432 4.320 -0.000 0.000 0.213 71 A C 1.015 178.594 177.584 -0.007 0.000 1.195 71 A CA 0.964 52.996 52.037 -0.008 0.000 0.610 71 A CB -0.097 18.883 19.000 -0.033 0.000 0.837 71 A HN 0.734 nan 8.150 nan 0.000 0.444 72 K N 0.676 121.067 120.400 -0.015 0.000 2.360 72 K HA 0.238 4.558 4.320 -0.000 0.000 0.235 72 K C -2.201 174.397 176.600 -0.004 0.000 1.077 72 K CA -1.801 54.479 56.287 -0.011 0.000 1.035 72 K CB 1.343 33.832 32.500 -0.019 0.000 1.623 72 K HN 0.256 nan 8.250 nan 0.000 0.462 73 P HA -0.197 nan 4.420 nan 0.000 0.218 73 P C 1.356 178.657 177.300 0.001 0.000 1.148 73 P CA 1.172 64.274 63.100 0.004 0.000 0.822 73 P CB 0.257 31.962 31.700 0.008 0.000 0.784 74 G N 0.495 109.295 108.800 0.001 0.000 2.475 74 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 74 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 74 G C 1.601 176.501 174.900 0.001 0.000 1.125 74 G CA 0.795 45.895 45.100 0.001 0.000 0.755 74 G HN 0.245 nan 8.290 nan 0.000 0.565 75 V N 0.746 120.660 119.914 -0.001 0.000 3.041 75 V HA -0.044 4.076 4.120 -0.000 0.000 0.260 75 V C 2.187 178.283 176.094 0.004 0.000 1.105 75 V CA 1.367 63.668 62.300 0.001 0.000 1.125 75 V CB 0.216 32.038 31.823 -0.002 0.000 0.730 75 V HN 0.402 nan 8.190 nan 0.000 0.479 76 V N -3.355 116.561 119.914 0.003 0.000 3.110 76 V HA 0.475 4.595 4.120 -0.000 0.000 0.368 76 V C 0.784 176.879 176.094 0.002 0.000 1.332 76 V CA 0.646 62.948 62.300 0.004 0.000 1.287 76 V CB -0.435 31.389 31.823 0.002 0.000 1.277 76 V HN 0.376 nan 8.190 nan 0.000 0.502 77 I N -0.287 120.285 120.570 0.003 0.000 5.119 77 I HA 0.570 4.740 4.170 -0.000 0.000 0.327 77 I C 1.269 177.388 176.117 0.003 0.000 1.185 77 I CA 0.465 61.766 61.300 0.002 0.000 1.452 77 I CB 0.692 38.693 38.000 0.001 0.000 1.617 77 I HN 0.565 nan 8.210 nan 0.000 0.531 78 G N 2.968 111.770 108.800 0.003 0.000 2.796 78 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.571 78 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.571 78 G C -0.196 174.706 174.900 0.003 0.000 1.370 78 G CA -0.357 44.746 45.100 0.004 0.000 0.856 78 G HN 0.458 nan 8.290 nan 0.000 0.538 79 R N 0.474 120.976 120.500 0.003 0.000 2.878 79 R HA 0.530 4.870 4.340 -0.000 0.000 0.239 79 R C 0.648 176.950 176.300 0.002 0.000 1.515 79 R CA 0.200 56.302 56.100 0.003 0.000 1.210 79 R CB -0.366 29.936 30.300 0.003 0.000 1.209 79 R HN 2.440 nan 8.270 nan 0.000 0.610 80 G N 0.462 109.263 108.800 0.002 0.000 2.697 80 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.684 80 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.684 80 G C 0.188 175.089 174.900 0.002 0.000 1.274 80 G CA -0.707 44.394 45.100 0.002 0.000 0.806 80 G HN 0.542 nan 8.290 nan 0.000 0.644 81 G N 0.304 109.105 108.800 0.001 0.000 2.946 81 G HA2 0.299 4.259 3.960 -0.000 0.000 0.246 81 G HA3 0.299 4.259 3.960 -0.000 0.000 0.246 81 G C 0.820 175.721 174.900 0.001 0.000 0.822 81 G CA 1.298 46.398 45.100 0.001 0.000 1.943 81 G HN 0.904 nan 8.290 nan 0.000 0.580 82 E N 0.243 120.444 120.200 0.002 0.000 2.023 82 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 82 E C 2.355 178.956 176.600 0.002 0.000 0.964 82 E CA 0.317 56.719 56.400 0.002 0.000 0.845 82 E CB -0.151 29.551 29.700 0.003 0.000 0.813 82 E HN 0.239 nan 8.360 nan 0.000 0.476 83 R N 1.233 121.736 120.500 0.003 0.000 2.191 83 R HA -0.211 4.129 4.340 -0.000 0.000 0.248 83 R C 2.113 178.415 176.300 0.003 0.000 1.127 83 R CA 1.953 58.056 56.100 0.005 0.000 0.943 83 R CB -0.967 29.336 30.300 0.006 0.000 0.891 83 R HN 0.431 nan 8.270 nan 0.000 0.439 84 I N -0.121 120.450 120.570 0.002 0.000 3.334 84 I HA -0.118 4.052 4.170 -0.000 0.000 0.282 84 I C 1.685 177.802 176.117 -0.001 0.000 1.313 84 I CA 0.666 61.966 61.300 0.000 0.000 1.396 84 I CB -0.047 37.952 38.000 -0.001 0.000 1.054 84 I HN 0.164 nan 8.210 nan 0.000 0.495 85 R N 0.268 120.768 120.500 -0.000 0.000 2.066 85 R HA -0.051 4.289 4.340 -0.000 0.000 0.224 85 R C 2.161 178.461 176.300 -0.001 0.000 1.122 85 R CA 1.844 57.944 56.100 -0.001 0.000 0.974 85 R CB -0.396 29.903 30.300 -0.001 0.000 0.871 85 R HN 0.404 nan 8.270 nan 0.000 0.435 86 V N -1.125 118.789 119.914 0.000 0.000 2.871 86 V HA 0.022 4.142 4.120 -0.000 0.000 0.256 86 V C 1.759 177.854 176.094 0.001 0.000 1.082 86 V CA 1.244 63.544 62.300 0.001 0.000 1.105 86 V CB -0.519 31.305 31.823 0.002 0.000 0.713 86 V HN 0.181 nan 8.190 nan 0.000 0.473 87 L N -0.493 120.731 121.223 0.001 0.000 2.376 87 L HA 0.075 4.415 4.340 -0.000 0.000 0.219 87 L C 2.868 179.737 176.870 -0.000 0.000 1.133 87 L CA 1.124 55.965 54.840 0.002 0.000 0.816 87 L CB -0.368 41.693 42.059 0.004 0.000 0.933 87 L HN 0.295 nan 8.230 nan 0.000 0.449 88 R N -0.235 120.263 120.500 -0.003 0.000 2.128 88 R HA -0.103 4.237 4.340 -0.000 0.000 0.211 88 R C 2.106 178.403 176.300 -0.006 0.000 1.067 88 R CA 0.553 56.650 56.100 -0.005 0.000 1.010 88 R CB 0.000 30.297 30.300 -0.006 0.000 0.922 88 R HN 0.104 nan 8.270 nan 0.000 0.457 89 E N 1.707 121.905 120.200 -0.004 0.000 2.097 89 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 89 E C 1.439 178.036 176.600 -0.004 0.000 1.000 89 E CA 1.741 58.139 56.400 -0.004 0.000 0.804 89 E CB 0.047 29.745 29.700 -0.003 0.000 0.740 89 E HN 0.286 nan 8.360 nan 0.000 0.454 90 E N 0.231 120.430 120.200 -0.002 0.000 2.006 90 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 90 E C 2.401 178.999 176.600 -0.003 0.000 0.993 90 E CA 1.373 57.772 56.400 -0.001 0.000 0.808 90 E CB -0.390 29.312 29.700 0.002 0.000 0.764 90 E HN 0.347 nan 8.360 nan 0.000 0.449 91 L N 0.724 121.945 121.223 -0.003 0.000 2.051 91 L HA -0.246 4.094 4.340 -0.000 0.000 0.214 91 L C 2.624 179.487 176.870 -0.012 0.000 1.076 91 L CA 1.386 56.222 54.840 -0.006 0.000 0.758 91 L CB -0.646 41.409 42.059 -0.007 0.000 0.890 91 L HN 0.144 nan 8.230 nan 0.000 0.433 92 A N -0.262 122.550 122.820 -0.013 0.000 2.014 92 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 92 A C 2.384 179.960 177.584 -0.014 0.000 1.163 92 A CA 1.473 53.501 52.037 -0.016 0.000 0.652 92 A CB -0.386 18.605 19.000 -0.016 0.000 0.808 92 A HN 0.346 nan 8.150 nan 0.000 0.449 93 K N -0.053 120.341 120.400 -0.010 0.000 2.211 93 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 93 K C 1.297 177.892 176.600 -0.008 0.000 1.047 93 K CA 1.733 58.014 56.287 -0.008 0.000 0.935 93 K CB -0.219 32.278 32.500 -0.005 0.000 0.728 93 K HN 0.526 nan 8.250 nan 0.000 0.452 94 L N -2.403 118.814 121.223 -0.009 0.000 2.766 94 L HA 0.375 4.715 4.340 -0.000 0.000 0.242 94 L C -0.506 176.356 176.870 -0.014 0.000 1.136 94 L CA -0.112 54.723 54.840 -0.008 0.000 0.933 94 L CB 0.763 42.821 42.059 -0.002 0.000 1.241 94 L HN -0.224 nan 8.230 nan 0.000 0.522 95 T N 0.811 115.353 114.554 -0.019 0.000 3.186 95 T HA 0.540 4.890 4.350 -0.000 0.000 0.320 95 T C 0.413 175.094 174.700 -0.032 0.000 0.955 95 T CA -0.409 61.673 62.100 -0.029 0.000 1.030 95 T CB 1.364 70.211 68.868 -0.036 0.000 1.013 95 T HN 0.252 nan 8.240 nan 0.000 0.454 96 G N 3.941 112.720 108.800 -0.034 0.000 2.843 96 G HA2 0.339 4.299 3.960 -0.000 0.000 0.275 96 G HA3 0.339 4.299 3.960 -0.000 0.000 0.275 96 G C -0.002 174.874 174.900 -0.039 0.000 0.709 96 G CA 0.137 45.217 45.100 -0.033 0.000 2.089 96 G HN 0.444 nan 8.290 nan 0.000 0.571 97 K N 0.474 120.851 120.400 -0.038 0.000 2.548 97 K HA 0.179 4.499 4.320 -0.000 0.000 0.282 97 K C -1.094 175.485 176.600 -0.036 0.000 1.006 97 K CA -1.081 55.180 56.287 -0.043 0.000 0.892 97 K CB 1.396 33.861 32.500 -0.059 0.000 1.499 97 K HN 0.082 nan 8.250 nan 0.000 0.433 98 N N 2.412 121.091 118.700 -0.035 0.000 2.466 98 N HA 0.082 4.822 4.740 -0.000 0.000 0.263 98 N C -0.757 174.736 175.510 -0.029 0.000 1.178 98 N CA -0.005 53.028 53.050 -0.028 0.000 0.983 98 N CB 0.143 38.615 38.487 -0.026 0.000 1.331 98 N HN 0.342 nan 8.380 nan 0.000 0.500 99 V N 1.250 121.149 119.914 -0.025 0.000 2.385 99 V HA 0.715 4.835 4.120 -0.000 0.000 0.269 99 V C 0.598 176.682 176.094 -0.017 0.000 1.043 99 V CA -1.315 60.971 62.300 -0.023 0.000 0.906 99 V CB 0.543 32.353 31.823 -0.021 0.000 0.995 99 V HN 0.484 nan 8.190 nan 0.000 0.467 100 A N 5.582 128.393 122.820 -0.015 0.000 2.295 100 A HA 0.894 5.214 4.320 -0.000 0.000 0.318 100 A C -0.545 177.032 177.584 -0.011 0.000 1.134 100 A CA -0.780 51.250 52.037 -0.011 0.000 0.827 100 A CB 1.333 20.328 19.000 -0.009 0.000 1.136 100 A HN 1.323 nan 8.150 nan 0.000 0.493 101 L N 2.857 124.072 121.223 -0.012 0.000 2.568 101 L HA 0.328 4.668 4.340 -0.000 0.000 0.262 101 L C -1.147 175.711 176.870 -0.020 0.000 0.980 101 L CA -0.657 54.173 54.840 -0.016 0.000 0.882 101 L CB 1.097 43.149 42.059 -0.013 0.000 1.198 101 L HN 0.831 nan 8.230 nan 0.000 0.425 102 N N 3.062 121.744 118.700 -0.030 0.000 2.413 102 N HA 0.539 5.279 4.740 -0.000 0.000 0.266 102 N C -0.954 174.526 175.510 -0.049 0.000 1.238 102 N CA -0.495 52.535 53.050 -0.033 0.000 0.972 102 N CB 2.174 40.640 38.487 -0.035 0.000 1.210 102 N HN 0.253 nan 8.380 nan 0.000 0.547 103 V N 1.006 120.895 119.914 -0.042 0.000 2.568 103 V HA 0.138 4.258 4.120 -0.000 0.000 0.276 103 V C -0.696 175.384 176.094 -0.022 0.000 1.002 103 V CA -0.558 61.717 62.300 -0.042 0.000 0.879 103 V CB 1.253 33.064 31.823 -0.019 0.000 1.040 103 V HN 0.479 nan 8.190 nan 0.000 0.457 104 Q N 2.762 122.542 119.800 -0.033 0.000 2.257 104 Q HA 0.419 4.759 4.340 -0.000 0.000 0.255 104 Q C -0.063 175.998 176.000 0.102 0.000 0.920 104 Q CA -0.321 55.514 55.803 0.055 0.000 0.927 104 Q CB 2.704 31.523 28.738 0.134 0.000 1.229 104 Q HN 0.772 nan 8.270 nan 0.000 0.433 105 E N 1.573 121.819 120.200 0.077 0.000 2.390 105 E HA 0.165 4.515 4.350 -0.000 0.000 0.261 105 E C -1.005 175.640 176.600 0.074 0.000 1.076 105 E CA -0.409 56.028 56.400 0.061 0.000 0.905 105 E CB 0.943 30.665 29.700 0.036 0.000 0.984 105 E HN 0.253 nan 8.360 nan 0.000 0.427 106 V N 4.862 124.806 119.914 0.050 0.000 2.364 106 V HA -0.027 4.093 4.120 -0.000 0.000 0.272 106 V C 0.819 176.922 176.094 0.015 0.000 1.036 106 V CA -0.501 61.817 62.300 0.030 0.000 0.880 106 V CB 0.884 32.719 31.823 0.019 0.000 0.991 106 V HN 0.766 nan 8.190 nan 0.000 0.460 107 Q N 3.695 123.501 119.800 0.010 0.000 2.118 107 Q HA -0.205 4.135 4.340 -0.000 0.000 0.211 107 Q C 0.837 176.838 176.000 0.001 0.000 0.998 107 Q CA 1.851 57.657 55.803 0.005 0.000 0.872 107 Q CB -0.316 28.423 28.738 0.001 0.000 0.925 107 Q HN 0.671 nan 8.270 nan 0.000 0.414 108 N N -0.565 118.134 118.700 -0.002 0.000 2.558 108 N HA 0.212 4.952 4.740 -0.000 0.000 0.285 108 N C -2.509 172.999 175.510 -0.004 0.000 1.112 108 N CA -1.777 51.271 53.050 -0.003 0.000 0.857 108 N CB 1.671 40.156 38.487 -0.003 0.000 1.376 108 N HN -0.176 nan 8.380 nan 0.000 0.526 109 P HA -0.036 nan 4.420 nan 0.000 0.220 109 P C 0.317 177.613 177.300 -0.006 0.000 1.144 109 P CA 1.025 64.120 63.100 -0.009 0.000 0.800 109 P CB 0.307 31.999 31.700 -0.015 0.000 0.772 110 N N -0.984 117.715 118.700 -0.002 0.000 2.362 110 N HA 0.113 4.853 4.740 -0.000 0.000 0.204 110 N C 0.739 176.255 175.510 0.011 0.000 1.166 110 N CA 0.449 53.501 53.050 0.004 0.000 0.831 110 N CB -0.010 38.480 38.487 0.004 0.000 1.008 110 N HN 0.278 nan 8.380 nan 0.000 0.472 111 L N -1.179 120.049 121.223 0.008 0.000 3.259 111 L HA 0.216 4.556 4.340 -0.000 0.000 0.292 111 L C 0.286 177.165 176.870 0.016 0.000 1.219 111 L CA 0.004 54.853 54.840 0.015 0.000 1.035 111 L CB 0.767 42.831 42.059 0.007 0.000 1.424 111 L HN -0.135 nan 8.230 nan 0.000 0.603 112 S N 0.116 115.821 115.700 0.008 0.000 2.448 112 S HA 0.541 5.011 4.470 -0.000 0.000 0.320 112 S C 1.178 175.778 174.600 0.000 0.000 1.071 112 S CA 0.120 58.322 58.200 0.003 0.000 1.113 112 S CB 1.562 64.758 63.200 -0.005 0.000 0.972 112 S HN 0.280 nan 8.310 nan 0.000 0.465 113 A N 7.804 130.627 122.820 0.005 0.000 1.873 113 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 113 A C -0.655 176.892 177.584 -0.062 0.000 1.193 113 A CA 1.702 53.723 52.037 -0.026 0.000 0.629 113 A CB -1.881 17.098 19.000 -0.036 0.000 0.826 113 A HN 0.675 nan 8.150 nan 0.000 0.447 114 P HA -0.162 nan 4.420 nan 0.000 0.216 114 P C 1.505 178.780 177.300 -0.041 0.000 1.153 114 P CA 1.045 64.121 63.100 -0.040 0.000 0.858 114 P CB -0.150 31.553 31.700 0.005 0.000 0.789 115 L N -1.342 119.862 121.223 -0.032 0.000 2.005 115 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 115 L C 2.391 179.238 176.870 -0.039 0.000 1.072 115 L CA 1.436 56.251 54.840 -0.041 0.000 0.744 115 L CB -1.306 40.734 42.059 -0.032 0.000 0.895 115 L HN -0.133 nan 8.230 nan 0.000 0.433 116 V N 0.337 120.235 119.914 -0.027 0.000 2.332 116 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 116 V C 2.819 178.897 176.094 -0.027 0.000 1.055 116 V CA 1.798 64.088 62.300 -0.016 0.000 1.038 116 V CB -1.020 30.804 31.823 0.001 0.000 0.651 116 V HN 0.489 nan 8.190 nan 0.000 0.450 117 A N -0.183 122.604 122.820 -0.056 0.000 1.873 117 A HA -0.344 3.976 4.320 -0.000 0.000 0.218 117 A C 2.171 179.708 177.584 -0.077 0.000 1.193 117 A CA 2.349 54.330 52.037 -0.092 0.000 0.629 117 A CB -0.597 18.305 19.000 -0.163 0.000 0.826 117 A HN 0.665 nan 8.150 nan 0.000 0.447 118 Q N -1.464 118.303 119.800 -0.054 0.000 2.224 118 Q HA -0.158 4.182 4.340 -0.000 0.000 0.203 118 Q C 2.219 178.229 176.000 0.017 0.000 0.970 118 Q CA 1.274 57.076 55.803 -0.001 0.000 0.865 118 Q CB -0.180 28.575 28.738 0.028 0.000 0.922 118 Q HN 0.554 nan 8.270 nan 0.000 0.445 119 R N 1.065 121.561 120.500 -0.005 0.000 2.073 119 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 119 R C 1.934 178.258 176.300 0.041 0.000 1.134 119 R CA 1.421 57.529 56.100 0.013 0.000 0.952 119 R CB -0.843 29.459 30.300 0.003 0.000 0.850 119 R HN 0.114 nan 8.270 nan 0.000 0.433 120 V N 1.021 120.951 119.914 0.027 0.000 2.295 120 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 120 V C 2.383 178.500 176.094 0.037 0.000 1.049 120 V CA 1.918 64.243 62.300 0.041 0.000 1.024 120 V CB -1.032 30.807 31.823 0.027 0.000 0.648 120 V HN 0.552 nan 8.190 nan 0.000 0.447 121 A N -0.371 122.451 122.820 0.003 0.000 1.917 121 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 121 A C 2.157 179.750 177.584 0.014 0.000 1.182 121 A CA 2.297 54.324 52.037 -0.015 0.000 0.633 121 A CB -0.465 18.506 19.000 -0.049 0.000 0.819 121 A HN 0.676 nan 8.150 nan 0.000 0.448 122 E N -0.668 119.565 120.200 0.055 0.000 2.028 122 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 122 E C 2.319 178.948 176.600 0.047 0.000 0.984 122 E CA 1.088 57.524 56.400 0.060 0.000 0.800 122 E CB -0.290 29.473 29.700 0.105 0.000 0.758 122 E HN 0.708 nan 8.360 nan 0.000 0.448 123 Q N 0.524 120.402 119.800 0.130 0.000 2.173 123 Q HA -0.229 4.111 4.340 -0.000 0.000 0.208 123 Q C 2.309 178.361 176.000 0.086 0.000 0.989 123 Q CA 1.337 57.308 55.803 0.281 0.000 0.872 123 Q CB -0.315 28.642 28.738 0.365 0.000 0.909 123 Q HN 0.386 nan 8.270 nan 0.000 0.420 124 I N 0.742 121.349 120.570 0.063 0.000 2.142 124 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 124 I C 2.181 178.272 176.117 -0.042 0.000 1.078 124 I CA 1.352 62.672 61.300 0.034 0.000 1.343 124 I CB -0.345 37.680 38.000 0.042 0.000 1.046 124 I HN 0.246 nan 8.210 nan 0.000 0.405 125 E N 0.687 120.845 120.200 -0.071 0.000 2.118 125 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 125 E C 1.701 178.194 176.600 -0.178 0.000 0.992 125 E CA 0.895 57.226 56.400 -0.114 0.000 0.804 125 E CB -0.134 29.508 29.700 -0.096 0.000 0.741 125 E HN 0.446 nan 8.360 nan 0.000 0.458 126 R N 0.945 121.274 120.500 -0.284 0.000 2.541 126 R HA 0.111 4.451 4.340 -0.000 0.000 0.245 126 R C -0.395 175.398 176.300 -0.845 0.000 1.154 126 R CA -0.135 55.659 56.100 -0.511 0.000 1.179 126 R CB -0.051 29.914 30.300 -0.558 0.000 1.189 126 R HN -0.031 nan 8.270 nan 0.000 0.526 127 R N 0.239 120.469 120.500 -0.450 0.000 3.059 127 R HA -0.182 4.158 4.340 -0.000 0.000 0.251 127 R C -1.332 174.810 176.300 -0.263 0.000 0.886 127 R CA 0.637 56.576 56.100 -0.269 0.000 0.634 127 R CB -1.482 28.733 30.300 -0.142 0.000 1.282 127 R HN 0.065 nan 8.270 nan 0.000 0.487 128 F N -0.275 119.702 119.950 0.045 0.000 2.546 128 F HA 0.605 5.132 4.527 -0.000 0.000 0.320 128 F C 0.872 176.686 175.800 0.025 0.000 1.076 128 F CA -1.965 56.053 58.000 0.029 0.000 0.928 128 F CB 1.247 40.261 39.000 0.023 0.000 1.189 128 F HN 0.215 nan 8.300 nan 0.000 0.465 129 A N 2.415 125.381 122.820 0.243 0.000 2.515 129 A HA 0.234 4.554 4.320 -0.000 0.000 0.276 129 A C 1.169 178.818 177.584 0.107 0.000 1.104 129 A CA 0.066 52.175 52.037 0.120 0.000 0.822 129 A CB -0.865 18.175 19.000 0.066 0.000 1.016 129 A HN 0.718 nan 8.150 nan 0.000 0.530 130 V N 3.864 123.836 119.914 0.096 0.000 2.220 130 V HA -0.351 3.769 4.120 -0.000 0.000 0.250 130 V C 2.699 178.827 176.094 0.056 0.000 1.056 130 V CA 2.694 65.044 62.300 0.084 0.000 1.016 130 V CB -0.909 30.958 31.823 0.073 0.000 0.639 130 V HN 1.039 nan 8.190 nan 0.000 0.446 131 R N 0.232 120.752 120.500 0.034 0.000 2.136 131 R HA -0.244 4.096 4.340 -0.000 0.000 0.242 131 R C 2.428 178.729 176.300 0.002 0.000 1.131 131 R CA 2.495 58.599 56.100 0.007 0.000 0.937 131 R CB -0.703 29.591 30.300 -0.010 0.000 0.863 131 R HN 0.485 nan 8.270 nan 0.000 0.435 132 R N -0.638 119.865 120.500 0.005 0.000 2.080 132 R HA -0.124 4.216 4.340 -0.000 0.000 0.236 132 R C 2.101 178.402 176.300 0.001 0.000 1.137 132 R CA 1.805 57.902 56.100 -0.006 0.000 0.943 132 R CB -0.571 29.722 30.300 -0.012 0.000 0.846 132 R HN 0.371 nan 8.270 nan 0.000 0.431 133 A N 0.826 123.661 122.820 0.025 0.000 2.032 133 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 133 A C 2.059 179.664 177.584 0.035 0.000 1.165 133 A CA 1.613 53.673 52.037 0.039 0.000 0.645 133 A CB -0.551 18.504 19.000 0.092 0.000 0.807 133 A HN 0.433 nan 8.150 nan 0.000 0.453 134 I N -1.318 119.272 120.570 0.032 0.000 2.400 134 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 134 I C 2.343 178.472 176.117 0.019 0.000 1.109 134 I CA 1.080 62.401 61.300 0.035 0.000 1.425 134 I CB -0.374 37.648 38.000 0.037 0.000 1.094 134 I HN 0.216 nan 8.210 nan 0.000 0.425 135 K N 0.823 121.222 120.400 -0.002 0.000 2.031 135 K HA -0.189 4.130 4.320 -0.000 0.000 0.205 135 K C 2.189 178.786 176.600 -0.005 0.000 1.049 135 K CA 1.258 57.537 56.287 -0.012 0.000 0.939 135 K CB -0.209 32.273 32.500 -0.030 0.000 0.717 135 K HN 0.263 nan 8.250 nan 0.000 0.438 136 Q N 0.545 120.340 119.800 -0.008 0.000 2.135 136 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 136 Q C 1.987 177.988 176.000 0.001 0.000 0.981 136 Q CA 1.685 57.482 55.803 -0.010 0.000 0.856 136 Q CB -0.083 28.642 28.738 -0.022 0.000 0.902 136 Q HN 0.359 nan 8.270 nan 0.000 0.425 137 A N -0.279 122.548 122.820 0.011 0.000 1.858 137 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 137 A C 2.116 179.718 177.584 0.029 0.000 1.190 137 A CA 1.545 53.594 52.037 0.021 0.000 0.617 137 A CB -1.066 17.952 19.000 0.031 0.000 0.827 137 A HN 0.375 nan 8.150 nan 0.000 0.443 138 V N -0.201 119.736 119.914 0.037 0.000 2.913 138 V HA -0.179 3.941 4.120 -0.000 0.000 0.260 138 V C 2.355 178.470 176.094 0.036 0.000 1.098 138 V CA 2.704 65.034 62.300 0.050 0.000 1.121 138 V CB -0.372 31.489 31.823 0.063 0.000 0.714 138 V HN 0.686 nan 8.190 nan 0.000 0.487 139 Q N 0.888 120.700 119.800 0.020 0.000 1.965 139 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 139 Q C 2.299 178.307 176.000 0.013 0.000 0.981 139 Q CA 2.180 57.990 55.803 0.012 0.000 0.834 139 Q CB -0.452 28.287 28.738 0.001 0.000 0.900 139 Q HN 0.613 nan 8.270 nan 0.000 0.426 140 R N -0.570 119.936 120.500 0.009 0.000 2.154 140 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 140 R C 2.281 178.590 176.300 0.014 0.000 1.121 140 R CA 2.103 58.208 56.100 0.008 0.000 0.915 140 R CB -1.309 28.994 30.300 0.006 0.000 0.856 140 R HN 0.232 nan 8.270 nan 0.000 0.431 141 V N 1.146 121.075 119.914 0.024 0.000 2.311 141 V HA -0.364 3.756 4.120 -0.000 0.000 0.256 141 V C 2.439 178.551 176.094 0.030 0.000 1.077 141 V CA 2.018 64.337 62.300 0.033 0.000 1.067 141 V CB -0.444 31.411 31.823 0.053 0.000 0.659 141 V HN 0.363 nan 8.190 nan 0.000 0.451 142 M N -1.120 118.499 119.600 0.031 0.000 2.248 142 M HA -0.047 4.433 4.480 -0.000 0.000 0.265 142 M C 2.116 178.424 176.300 0.013 0.000 1.079 142 M CA 1.220 56.536 55.300 0.026 0.000 1.150 142 M CB -1.122 31.497 32.600 0.031 0.000 1.366 142 M HN 0.393 nan 8.290 nan 0.000 0.433 143 E N -0.167 120.039 120.200 0.010 0.000 2.463 143 E HA -0.105 4.245 4.350 -0.000 0.000 0.201 143 E C 0.643 177.244 176.600 0.001 0.000 1.045 143 E CA 0.487 56.889 56.400 0.003 0.000 0.872 143 E CB 0.158 29.859 29.700 0.001 0.000 0.797 143 E HN 0.175 nan 8.360 nan 0.000 0.538 144 S N -0.853 114.849 115.700 0.003 0.000 2.751 144 S HA 0.434 4.904 4.470 -0.000 0.000 0.247 144 S C 0.140 174.738 174.600 -0.003 0.000 1.103 144 S CA 0.184 58.384 58.200 -0.000 0.000 1.090 144 S CB 0.117 63.318 63.200 0.002 0.000 0.928 144 S HN 0.497 nan 8.310 nan 0.000 0.502 145 G N 1.725 110.521 108.800 -0.007 0.000 2.578 145 G HA2 0.284 4.244 3.960 -0.000 0.000 0.232 145 G HA3 0.284 4.244 3.960 -0.000 0.000 0.232 145 G C 0.185 175.074 174.900 -0.018 0.000 1.176 145 G CA -0.085 45.005 45.100 -0.017 0.000 0.968 145 G HN 1.898 nan 8.290 nan 0.000 0.583 146 A N -1.410 121.391 122.820 -0.032 0.000 2.410 146 A HA 0.140 4.460 4.320 -0.000 0.000 0.677 146 A C 0.984 178.535 177.584 -0.055 0.000 0.182 146 A CA 1.747 53.763 52.037 -0.034 0.000 0.178 146 A CB -0.450 18.564 19.000 0.023 0.000 3.914 146 A HN 1.578 nan 8.150 nan 0.000 0.540 147 K N 0.869 121.173 120.400 -0.161 0.000 2.487 147 K HA 0.299 4.619 4.320 -0.000 0.000 0.192 147 K C 0.977 177.648 176.600 0.119 0.000 1.027 147 K CA 1.243 57.431 56.287 -0.166 0.000 1.054 147 K CB -0.141 31.996 32.500 -0.604 0.000 0.824 147 K HN 1.997 nan 8.250 nan 0.000 0.510 148 G N -0.495 108.420 108.800 0.192 0.000 2.386 148 G HA2 0.470 4.430 3.960 -0.000 0.000 0.302 148 G HA3 0.470 4.430 3.960 -0.000 0.000 0.302 148 G C -1.800 173.242 174.900 0.238 0.000 1.629 148 G CA -0.304 44.946 45.100 0.250 0.000 0.917 148 G HN 0.169 nan 8.290 nan 0.000 0.676 149 A N 0.637 123.564 122.820 0.178 0.000 2.569 149 A HA 1.003 5.323 4.320 -0.000 0.000 0.290 149 A C -0.716 176.968 177.584 0.168 0.000 1.136 149 A CA -0.580 51.563 52.037 0.176 0.000 0.710 149 A CB 2.405 21.487 19.000 0.137 0.000 1.303 149 A HN 1.265 nan 8.150 nan 0.000 0.413 150 K N 0.365 120.886 120.400 0.202 0.000 2.561 150 K HA 0.582 4.902 4.320 -0.000 0.000 0.254 150 K C -2.237 174.530 176.600 0.279 0.000 0.942 150 K CA -0.416 56.001 56.287 0.216 0.000 0.818 150 K CB 2.151 34.716 32.500 0.108 0.000 1.306 150 K HN 0.612 nan 8.250 nan 0.000 0.435 151 V N 5.193 125.268 119.914 0.268 0.000 2.577 151 V HA 0.541 4.661 4.120 -0.000 0.000 0.303 151 V C -0.535 175.729 176.094 0.283 0.000 1.042 151 V CA -0.765 61.680 62.300 0.241 0.000 0.872 151 V CB 1.593 33.506 31.823 0.150 0.000 0.998 151 V HN 0.641 nan 8.190 nan 0.000 0.423 152 I N 4.286 125.019 120.570 0.271 0.000 2.436 152 I HA 0.503 4.673 4.170 -0.000 0.000 0.289 152 I C 0.387 176.623 176.117 0.198 0.000 1.010 152 I CA -0.462 61.000 61.300 0.269 0.000 1.098 152 I CB 1.945 40.100 38.000 0.257 0.000 1.266 152 I HN 0.360 nan 8.210 nan 0.000 0.434 153 V N 3.180 123.201 119.914 0.177 0.000 2.943 153 V HA 0.259 4.379 4.120 -0.000 0.000 0.211 153 V C 0.418 176.598 176.094 0.143 0.000 1.187 153 V CA 0.787 63.168 62.300 0.136 0.000 1.278 153 V CB 0.221 32.111 31.823 0.111 0.000 1.008 153 V HN 1.018 nan 8.190 nan 0.000 0.509 154 S N -0.726 115.052 115.700 0.131 0.000 2.910 154 S HA 0.329 4.799 4.470 -0.000 0.000 0.857 154 S C -0.466 174.202 174.600 0.114 0.000 0.917 154 S CA 0.350 58.623 58.200 0.120 0.000 1.426 154 S CB -1.394 61.881 63.200 0.125 0.000 1.021 154 S HN 2.574 nan 8.310 nan 0.000 0.237 155 G N 3.543 112.404 108.800 0.102 0.000 2.302 155 G HA2 0.253 4.213 3.960 -0.000 0.000 0.276 155 G HA3 0.253 4.213 3.960 -0.000 0.000 0.276 155 G C -0.874 174.089 174.900 0.105 0.000 1.316 155 G CA -0.508 44.656 45.100 0.106 0.000 0.988 155 G HN 1.094 nan 8.290 nan 0.000 0.479 156 R N 0.427 121.009 120.500 0.137 0.000 3.710 156 R HA 0.268 4.608 4.340 -0.000 0.000 0.201 156 R C 0.448 176.784 176.300 0.060 0.000 1.641 156 R CA -0.135 56.027 56.100 0.104 0.000 1.390 156 R CB -0.488 29.902 30.300 0.151 0.000 1.341 156 R HN 0.379 nan 8.270 nan 0.000 0.728 157 I N 1.342 121.939 120.570 0.045 0.000 2.662 157 I HA -0.085 4.085 4.170 -0.000 0.000 0.285 157 I C 1.404 177.478 176.117 -0.072 0.000 1.161 157 I CA 0.983 62.297 61.300 0.023 0.000 1.415 157 I CB 0.572 38.597 38.000 0.043 0.000 1.385 157 I HN 0.816 nan 8.210 nan 0.000 0.552 158 G N 4.330 113.057 108.800 -0.122 0.000 2.175 158 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 158 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 158 G C 0.975 175.622 174.900 -0.421 0.000 0.982 158 G CA -0.017 44.975 45.100 -0.180 0.000 0.641 158 G HN 1.515 nan 8.290 nan 0.000 0.527 159 G N -0.679 107.654 108.800 -0.779 0.000 2.176 159 G HA2 0.189 4.149 3.960 -0.000 0.000 0.253 159 G HA3 0.189 4.149 3.960 -0.000 0.000 0.253 159 G C 1.207 175.818 174.900 -0.480 0.000 0.979 159 G CA 1.110 45.430 45.100 -1.300 0.000 0.641 159 G HN 2.370 nan 8.290 nan 0.000 0.530 160 A N -0.084 122.573 122.820 -0.272 0.000 2.599 160 A HA 0.411 4.731 4.320 -0.000 0.000 0.240 160 A C 1.264 178.804 177.584 -0.074 0.000 1.109 160 A CA 1.590 53.551 52.037 -0.128 0.000 0.798 160 A CB 0.100 19.055 19.000 -0.076 0.000 1.050 160 A HN 0.669 nan 8.150 nan 0.000 0.518 161 E N -1.176 119.001 120.200 -0.038 0.000 2.318 161 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 161 E C 0.413 177.016 176.600 0.005 0.000 0.998 161 E CA 0.613 57.007 56.400 -0.010 0.000 0.859 161 E CB 0.163 29.858 29.700 -0.008 0.000 0.812 161 E HN 0.628 nan 8.360 nan 0.000 0.492 162 Q N 0.542 120.343 119.800 0.001 0.000 2.357 162 Q HA 0.423 4.763 4.340 -0.000 0.000 0.266 162 Q C -1.266 174.745 176.000 0.018 0.000 1.021 162 Q CA -0.455 55.355 55.803 0.012 0.000 0.784 162 Q CB 1.606 30.350 28.738 0.009 0.000 1.243 162 Q HN 0.143 nan 8.270 nan 0.000 0.465 163 A N 4.879 127.717 122.820 0.031 0.000 2.548 163 A HA 0.259 4.579 4.320 -0.000 0.000 0.247 163 A C -0.195 177.415 177.584 0.043 0.000 1.067 163 A CA 0.207 52.270 52.037 0.043 0.000 0.757 163 A CB 0.124 19.156 19.000 0.053 0.000 0.996 163 A HN 0.908 nan 8.150 nan 0.000 0.504 164 R N 0.577 121.105 120.500 0.048 0.000 2.917 164 R HA 0.795 5.135 4.340 -0.000 0.000 0.220 164 R C -0.303 176.042 176.300 0.075 0.000 1.485 164 R CA -0.155 55.978 56.100 0.055 0.000 1.037 164 R CB 0.702 31.032 30.300 0.049 0.000 1.929 164 R HN 0.656 nan 8.270 nan 0.000 0.526 165 T N 0.487 115.098 114.554 0.094 0.000 3.505 165 T HA 0.101 4.451 4.350 -0.000 0.000 0.308 165 T C -1.617 173.184 174.700 0.167 0.000 0.767 165 T CA -0.560 61.614 62.100 0.123 0.000 1.194 165 T CB 0.444 69.381 68.868 0.115 0.000 0.997 165 T HN 0.438 nan 8.240 nan 0.000 0.504 166 E N 3.152 123.440 120.200 0.147 0.000 2.290 166 E HA 0.547 4.897 4.350 -0.000 0.000 0.277 166 E C -0.755 175.978 176.600 0.222 0.000 1.035 166 E CA -0.370 56.114 56.400 0.141 0.000 0.873 166 E CB 0.491 30.237 29.700 0.077 0.000 1.029 166 E HN 0.641 nan 8.360 nan 0.000 0.419 167 W N 4.287 125.608 121.300 0.034 0.000 2.962 167 W HA 0.785 5.445 4.660 -0.000 0.000 0.341 167 W C -1.884 174.651 176.519 0.027 0.000 1.155 167 W CA -0.811 56.556 57.345 0.036 0.000 1.165 167 W CB 0.867 30.346 29.460 0.031 0.000 1.435 167 W HN 0.577 nan 8.180 nan 0.000 0.546 168 A N 2.418 125.191 122.820 -0.078 0.000 2.574 168 A HA 0.976 5.296 4.320 -0.000 0.000 0.297 168 A C -1.562 176.086 177.584 0.107 0.000 1.062 168 A CA -0.385 51.510 52.037 -0.236 0.000 0.686 168 A CB 1.194 20.126 19.000 -0.113 0.000 1.285 168 A HN 2.065 nan 8.150 nan 0.000 0.403 169 A N 0.692 123.550 122.820 0.063 0.000 2.594 169 A HA 0.766 5.086 4.320 -0.000 0.000 0.296 169 A C -1.102 176.536 177.584 0.091 0.000 1.061 169 A CA -0.169 51.965 52.037 0.161 0.000 0.689 169 A CB 1.440 20.619 19.000 0.299 0.000 1.280 169 A HN 1.290 nan 8.150 nan 0.000 0.406 170 Q N 0.883 120.737 119.800 0.090 0.000 2.379 170 Q HA 0.579 4.919 4.340 -0.000 0.000 0.278 170 Q C 0.280 176.334 176.000 0.090 0.000 1.068 170 Q CA 0.302 56.146 55.803 0.068 0.000 0.816 170 Q CB 2.111 30.876 28.738 0.046 0.000 1.387 170 Q HN 2.788 nan 8.270 nan 0.000 0.413 171 G N 2.259 111.110 108.800 0.084 0.000 2.553 171 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 171 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 171 G C -0.978 174.004 174.900 0.136 0.000 1.277 171 G CA -0.297 44.868 45.100 0.109 0.000 0.910 171 G HN 0.637 nan 8.290 nan 0.000 0.576 172 R N -1.070 119.560 120.500 0.217 0.000 2.604 172 R HA 0.641 4.981 4.340 -0.000 0.000 0.287 172 R C -0.897 175.484 176.300 0.135 0.000 0.970 172 R CA -0.605 55.616 56.100 0.201 0.000 0.946 172 R CB 2.144 32.616 30.300 0.286 0.000 1.127 172 R HN 0.666 nan 8.270 nan 0.000 0.473 173 V N 2.949 122.799 119.914 -0.106 0.000 2.881 173 V HA 0.156 4.276 4.120 -0.000 0.000 0.254 173 V C -2.381 173.544 176.094 -0.282 0.000 0.880 173 V CA -1.122 61.035 62.300 -0.239 0.000 0.926 173 V CB 1.383 33.148 31.823 -0.097 0.000 1.033 173 V HN 0.721 nan 8.190 nan 0.000 0.501 174 P HA 0.177 nan 4.420 nan 0.000 0.232 174 P C 1.245 178.475 177.300 -0.118 0.000 1.738 174 P CA -0.132 62.823 63.100 -0.242 0.000 0.948 174 P CB 0.279 31.800 31.700 -0.298 0.000 1.943 175 L N 0.089 121.261 121.223 -0.084 0.000 2.151 175 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 175 L C 2.212 179.078 176.870 -0.007 0.000 1.084 175 L CA 1.962 56.776 54.840 -0.044 0.000 0.764 175 L CB -1.066 40.932 42.059 -0.103 0.000 0.891 175 L HN 0.456 nan 8.230 nan 0.000 0.435 176 H N -2.096 116.940 119.070 -0.056 0.000 2.529 176 H HA 0.085 4.641 4.556 -0.000 0.000 0.277 176 H C 0.304 175.703 175.328 0.118 0.000 0.999 176 H CA 0.567 56.615 56.048 0.001 0.000 1.256 176 H CB 0.147 29.882 29.762 -0.044 0.000 1.402 176 H HN 0.233 nan 8.280 nan 0.000 0.566 177 T N 2.975 117.630 114.554 0.168 0.000 2.729 177 T HA 0.013 4.363 4.350 -0.000 0.000 0.296 177 T C 1.383 176.145 174.700 0.103 0.000 0.928 177 T CA -0.372 61.795 62.100 0.111 0.000 1.045 177 T CB 0.998 69.888 68.868 0.036 0.000 0.902 177 T HN 0.047 nan 8.240 nan 0.000 0.500 178 L N 3.865 125.123 121.223 0.058 0.000 2.131 178 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 178 L C 2.169 178.998 176.870 -0.068 0.000 1.092 178 L CA 1.758 56.537 54.840 -0.102 0.000 0.759 178 L CB -0.669 41.279 42.059 -0.186 0.000 0.903 178 L HN 0.639 nan 8.230 nan 0.000 0.435 179 R N -1.368 119.130 120.500 -0.003 0.000 2.752 179 R HA 0.380 4.720 4.340 -0.000 0.000 0.279 179 R C 1.249 177.600 176.300 0.085 0.000 1.212 179 R CA 0.686 56.801 56.100 0.025 0.000 1.169 179 R CB -0.754 29.566 30.300 0.032 0.000 1.286 179 R HN 0.063 nan 8.270 nan 0.000 0.564 180 A N 1.518 124.393 122.820 0.092 0.000 1.843 180 A HA 0.024 4.344 4.320 -0.000 0.000 0.213 180 A C 0.501 178.253 177.584 0.279 0.000 1.239 180 A CA 0.856 53.007 52.037 0.191 0.000 0.606 180 A CB -0.231 18.778 19.000 0.015 0.000 0.903 180 A HN 0.616 nan 8.150 nan 0.000 0.455 181 N N -1.491 117.316 118.700 0.180 0.000 2.844 181 N HA -0.116 4.624 4.740 -0.000 0.000 0.269 181 N C -1.153 174.512 175.510 0.259 0.000 1.174 181 N CA 0.522 53.675 53.050 0.171 0.000 0.653 181 N CB -1.821 36.754 38.487 0.148 0.000 0.991 181 N HN 0.378 nan 8.380 nan 0.000 0.559 182 I N 1.487 122.180 120.570 0.206 0.000 2.428 182 I HA 0.192 4.362 4.170 -0.000 0.000 0.279 182 I C 0.276 176.519 176.117 0.211 0.000 1.040 182 I CA -0.872 60.574 61.300 0.243 0.000 1.171 182 I CB 0.927 39.055 38.000 0.213 0.000 1.312 182 I HN 0.369 nan 8.210 nan 0.000 0.470 183 D N 5.418 125.930 120.400 0.187 0.000 2.458 183 D HA -0.040 4.599 4.640 -0.000 0.000 0.243 183 D C -1.061 175.346 176.300 0.179 0.000 1.146 183 D CA 0.803 54.893 54.000 0.149 0.000 0.877 183 D CB 0.512 41.373 40.800 0.101 0.000 1.176 183 D HN 0.377 nan 8.370 nan 0.000 0.461 184 Y N 2.107 122.401 120.300 -0.009 0.000 2.425 184 Y HA 0.605 5.155 4.550 -0.000 0.000 0.344 184 Y C -0.296 175.560 175.900 -0.074 0.000 0.969 184 Y CA -0.591 57.428 58.100 -0.136 0.000 1.052 184 Y CB 1.719 40.015 38.460 -0.274 0.000 1.215 184 Y HN 0.368 nan 8.280 nan 0.000 0.451 185 G N 3.840 112.202 108.800 -0.730 0.000 2.605 185 G HA2 0.587 4.547 3.960 -0.000 0.000 0.296 185 G HA3 0.587 4.547 3.960 -0.000 0.000 0.296 185 G C -2.573 171.929 174.900 -0.664 0.000 1.304 185 G CA -0.801 44.004 45.100 -0.492 0.000 0.941 185 G HN 0.622 nan 8.290 nan 0.000 0.475 186 F N 0.566 120.271 119.950 -0.407 0.000 2.588 186 F HA 0.751 5.278 4.527 -0.000 0.000 0.314 186 F C -0.112 175.631 175.800 -0.095 0.000 1.134 186 F CA -0.644 57.192 58.000 -0.273 0.000 0.961 186 F CB 1.596 40.495 39.000 -0.169 0.000 1.239 186 F HN 0.843 nan 8.300 nan 0.000 0.448 187 A N 4.829 126.973 122.820 -1.126 0.000 2.616 187 A HA 0.947 5.267 4.320 -0.000 0.000 0.253 187 A C -2.100 174.878 177.584 -1.010 0.000 1.239 187 A CA -0.769 50.812 52.037 -0.759 0.000 0.914 187 A CB 1.545 20.333 19.000 -0.354 0.000 1.454 187 A HN 0.799 nan 8.150 nan 0.000 0.460 188 L N -0.180 120.782 121.223 -0.436 0.000 2.676 188 L HA 0.525 4.865 4.340 -0.000 0.000 0.262 188 L C -0.534 176.249 176.870 -0.145 0.000 0.965 188 L CA -0.001 54.689 54.840 -0.250 0.000 0.920 188 L CB 0.910 42.902 42.059 -0.112 0.000 1.260 188 L HN 0.933 nan 8.230 nan 0.000 0.422 189 A N 5.894 128.650 122.820 -0.107 0.000 2.650 189 A HA 0.506 4.826 4.320 -0.000 0.000 0.320 189 A C 0.347 177.870 177.584 -0.103 0.000 1.466 189 A CA -0.461 51.523 52.037 -0.089 0.000 1.099 189 A CB -0.133 18.833 19.000 -0.057 0.000 1.136 189 A HN 0.696 nan 8.150 nan 0.000 0.532 190 R N 1.499 121.929 120.500 -0.117 0.000 2.449 190 R HA 0.348 4.688 4.340 -0.000 0.000 0.296 190 R C 0.558 176.739 176.300 -0.199 0.000 1.047 190 R CA 0.688 56.707 56.100 -0.135 0.000 1.018 190 R CB 0.602 30.832 30.300 -0.115 0.000 0.962 190 R HN 0.759 nan 8.270 nan 0.000 0.428 191 T N -1.511 112.867 114.554 -0.294 0.000 2.864 191 T HA 0.176 4.526 4.350 -0.000 0.000 0.289 191 T C 1.176 175.606 174.700 -0.449 0.000 1.082 191 T CA -0.786 61.025 62.100 -0.482 0.000 1.009 191 T CB 1.721 69.988 68.868 -1.001 0.000 1.234 191 T HN 0.469 nan 8.240 nan 0.000 0.526 192 T N 0.654 114.946 114.554 -0.436 0.000 2.833 192 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 192 T C 1.216 175.830 174.700 -0.143 0.000 1.054 192 T CA 1.862 63.842 62.100 -0.202 0.000 1.135 192 T CB -0.720 68.112 68.868 -0.060 0.000 0.869 192 T HN 0.829 nan 8.240 nan 0.000 0.466 193 Y N 0.894 121.187 120.300 -0.012 0.000 2.532 193 Y HA 0.631 5.181 4.550 -0.000 0.000 0.283 193 Y C 0.951 176.851 175.900 -0.001 0.000 1.181 193 Y CA -0.872 57.225 58.100 -0.005 0.000 1.256 193 Y CB -0.436 38.021 38.460 -0.004 0.000 1.112 193 Y HN 0.304 nan 8.280 nan 0.000 0.521 194 G N -0.418 108.311 108.800 -0.119 0.000 2.298 194 G HA2 0.134 4.094 3.960 -0.000 0.000 0.309 194 G HA3 0.134 4.094 3.960 -0.000 0.000 0.309 194 G C -1.942 172.908 174.900 -0.084 0.000 1.279 194 G CA -0.574 44.507 45.100 -0.032 0.000 1.042 194 G HN 0.191 nan 8.290 nan 0.000 0.480 195 V N 1.353 121.264 119.914 -0.004 0.000 2.487 195 V HA 0.632 4.752 4.120 -0.000 0.000 0.298 195 V C -0.018 176.107 176.094 0.052 0.000 1.028 195 V CA -0.882 61.418 62.300 -0.001 0.000 0.860 195 V CB 1.479 33.312 31.823 0.017 0.000 0.991 195 V HN 0.694 nan 8.190 nan 0.000 0.427 196 L N 3.651 124.900 121.223 0.044 0.000 2.343 196 L HA 0.690 5.030 4.340 -0.000 0.000 0.275 196 L C 0.704 177.615 176.870 0.069 0.000 1.056 196 L CA 0.116 55.002 54.840 0.077 0.000 0.804 196 L CB 1.658 43.764 42.059 0.078 0.000 1.203 196 L HN 0.778 nan 8.230 nan 0.000 0.440 197 G N 2.143 111.020 108.800 0.128 0.000 2.422 197 G HA2 0.519 4.479 3.960 -0.000 0.000 0.317 197 G HA3 0.519 4.479 3.960 -0.000 0.000 0.317 197 G C -0.835 174.140 174.900 0.125 0.000 1.210 197 G CA -0.231 44.995 45.100 0.210 0.000 0.930 197 G HN 0.299 nan 8.290 nan 0.000 0.468 198 V N 3.223 123.044 119.914 -0.155 0.000 2.370 198 V HA 0.376 4.496 4.120 -0.000 0.000 0.279 198 V C 0.127 176.171 176.094 -0.084 0.000 1.029 198 V CA -0.599 61.642 62.300 -0.098 0.000 0.870 198 V CB 1.138 32.876 31.823 -0.141 0.000 0.984 198 V HN 0.644 nan 8.190 nan 0.000 0.451 199 K N 3.353 123.812 120.400 0.098 0.000 2.207 199 K HA 0.870 5.190 4.320 -0.000 0.000 0.255 199 K C -0.570 176.044 176.600 0.024 0.000 0.941 199 K CA -0.510 55.815 56.287 0.063 0.000 0.825 199 K CB 2.338 34.971 32.500 0.221 0.000 1.119 199 K HN 0.764 nan 8.250 nan 0.000 0.430 200 A N 2.836 125.552 122.820 -0.172 0.000 2.381 200 A HA 0.586 4.906 4.320 -0.000 0.000 0.299 200 A C -1.824 175.732 177.584 -0.048 0.000 1.049 200 A CA -0.657 51.374 52.037 -0.010 0.000 0.715 200 A CB 0.581 19.554 19.000 -0.045 0.000 1.222 200 A HN 0.599 nan 8.150 nan 0.000 0.428 201 Y N 1.396 121.737 120.300 0.069 0.000 2.364 201 Y HA 0.684 5.234 4.550 -0.000 0.000 0.340 201 Y C -0.019 175.954 175.900 0.122 0.000 0.975 201 Y CA -0.997 57.181 58.100 0.130 0.000 1.089 201 Y CB 1.840 40.389 38.460 0.148 0.000 1.192 201 Y HN 0.521 nan 8.280 nan 0.000 0.454 202 I N 4.086 124.825 120.570 0.281 0.000 2.447 202 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 202 I C -1.231 175.068 176.117 0.303 0.000 1.023 202 I CA -0.821 60.620 61.300 0.235 0.000 1.083 202 I CB 1.658 39.748 38.000 0.149 0.000 1.245 202 I HN 0.422 nan 8.210 nan 0.000 0.434 203 F N 7.562 127.576 119.950 0.107 0.000 2.377 203 F HA 0.432 4.959 4.527 -0.000 0.000 0.360 203 F C 0.094 175.932 175.800 0.063 0.000 1.147 203 F CA -0.519 57.534 58.000 0.088 0.000 1.170 203 F CB 0.112 39.159 39.000 0.079 0.000 1.339 203 F HN 0.344 nan 8.300 nan 0.000 0.552 204 L N 4.145 125.451 121.223 0.138 0.000 2.296 204 L HA 0.211 4.551 4.340 -0.000 0.000 0.219 204 L C 1.853 178.536 176.870 -0.313 0.000 1.196 204 L CA 0.613 55.414 54.840 -0.066 0.000 2.661 204 L CB -1.017 41.054 42.059 0.020 0.000 2.461 204 L HN 0.584 nan 8.230 nan 0.000 1.064 205 G N -1.885 106.817 108.800 -0.164 0.000 3.022 205 G HA2 0.165 4.125 3.960 -0.000 0.000 0.157 205 G HA3 0.165 4.125 3.960 -0.000 0.000 0.157 205 G C 0.512 175.333 174.900 -0.132 0.000 1.691 205 G CA 0.487 45.471 45.100 -0.194 0.000 1.079 205 G HN 0.624 nan 8.290 nan 0.000 0.549 206 E N -2.919 117.294 120.200 0.022 0.000 2.876 206 E HA 0.028 4.378 4.350 -0.000 0.000 0.286 206 E C 0.958 177.616 176.600 0.097 0.000 1.128 206 E CA -0.086 56.404 56.400 0.150 0.000 2.071 206 E CB -0.081 29.722 29.700 0.172 0.000 2.256 206 E HN 0.204 nan 8.360 nan 0.000 1.056 207 V N 0.000 119.948 119.914 0.057 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.326 62.300 0.043 0.000 1.235 207 V CB 0.000 31.839 31.823 0.027 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556