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 2uxd_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 IFLGEVI 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 0.000 174.904 174.900 0.006 0.000 0.946 2 G CA 0.000 45.111 45.100 0.017 0.000 0.502 3 N N -0.097 118.609 118.700 0.010 0.000 2.484 3 N HA -0.165 4.575 4.740 -0.000 0.000 0.193 3 N C 0.690 176.188 175.510 -0.020 0.000 1.033 3 N CA 0.664 53.715 53.050 0.001 0.000 0.906 3 N CB 0.214 38.709 38.487 0.014 0.000 0.947 3 N HN 0.333 nan 8.380 nan 0.000 0.448 4 K N 0.385 120.772 120.400 -0.021 0.000 2.328 4 K HA 0.486 4.806 4.320 -0.000 0.000 0.246 4 K C 0.108 176.671 176.600 -0.061 0.000 0.955 4 K CA -0.844 55.408 56.287 -0.058 0.000 0.817 4 K CB 2.303 34.781 32.500 -0.037 0.000 1.208 4 K HN 0.031 nan 8.250 nan 0.000 0.432 5 I N -2.311 118.191 120.570 -0.113 0.000 4.011 5 I HA 0.427 4.597 4.170 -0.000 0.000 0.258 5 I C -0.246 175.824 176.117 -0.078 0.000 1.393 5 I CA -0.690 60.559 61.300 -0.086 0.000 1.045 5 I CB 0.747 38.684 38.000 -0.106 0.000 1.523 5 I HN 0.540 nan 8.210 nan 0.000 0.613 6 H N 2.110 121.077 119.070 -0.171 0.000 2.552 6 H HA 0.362 4.918 4.556 -0.000 0.000 0.311 6 H C -1.968 173.264 175.328 -0.159 0.000 1.071 6 H CA -1.874 54.010 56.048 -0.274 0.000 1.307 6 H CB 1.252 30.832 29.762 -0.304 0.000 1.416 6 H HN 0.279 nan 8.280 nan 0.000 0.464 7 P HA -0.191 nan 4.420 nan 0.000 0.220 7 P C 0.940 178.228 177.300 -0.020 0.000 1.144 7 P CA 1.345 64.355 63.100 -0.150 0.000 0.800 7 P CB 0.621 32.260 31.700 -0.102 0.000 0.772 8 I N -0.547 120.020 120.570 -0.006 0.000 2.499 8 I HA 0.015 4.185 4.170 -0.000 0.000 0.243 8 I C 2.793 178.975 176.117 0.107 0.000 1.085 8 I CA 1.110 62.493 61.300 0.138 0.000 1.422 8 I CB -1.312 36.853 38.000 0.275 0.000 1.165 8 I HN -0.070 nan 8.210 nan 0.000 0.440 9 G N 1.271 110.210 108.800 0.231 0.000 2.505 9 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.220 9 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.220 9 G C 1.608 176.514 174.900 0.011 0.000 1.145 9 G CA 0.865 45.949 45.100 -0.027 0.000 0.761 9 G HN 0.335 nan 8.290 nan 0.000 0.571 10 F N 0.779 120.701 119.950 -0.046 0.000 2.451 10 F HA 0.169 4.696 4.527 -0.000 0.000 0.299 10 F C 2.477 178.226 175.800 -0.085 0.000 1.101 10 F CA 0.910 58.867 58.000 -0.071 0.000 1.436 10 F CB 0.169 39.124 39.000 -0.075 0.000 1.074 10 F HN 0.038 nan 8.300 nan 0.000 0.553 11 R N -1.015 119.387 120.500 -0.162 0.000 2.373 11 R HA 0.215 4.555 4.340 -0.000 0.000 0.221 11 R C 2.062 178.200 176.300 -0.270 0.000 0.893 11 R CA 0.066 56.018 56.100 -0.246 0.000 1.049 11 R CB 0.092 30.328 30.300 -0.105 0.000 1.119 11 R HN 0.278 nan 8.270 nan 0.000 0.535 12 L N -0.142 120.871 121.223 -0.349 0.000 2.054 12 L HA -0.261 4.079 4.340 -0.000 0.000 0.220 12 L C 2.390 178.976 176.870 -0.472 0.000 1.081 12 L CA 1.847 56.324 54.840 -0.606 0.000 0.780 12 L CB -0.949 40.516 42.059 -0.991 0.000 0.893 12 L HN 0.378 nan 8.230 nan 0.000 0.438 13 G N -0.312 108.313 108.800 -0.292 0.000 2.505 13 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 13 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 13 G C 1.260 176.109 174.900 -0.085 0.000 1.145 13 G CA 1.291 46.318 45.100 -0.121 0.000 0.761 13 G HN 0.218 nan 8.290 nan 0.000 0.571 14 I N -0.524 119.967 120.570 -0.132 0.000 4.640 14 I HA 0.099 4.269 4.170 -0.000 0.000 0.246 14 I C 1.661 177.736 176.117 -0.071 0.000 0.683 14 I CA 0.899 62.153 61.300 -0.078 0.000 2.740 14 I CB -0.981 36.971 38.000 -0.080 0.000 1.472 14 I HN 0.108 nan 8.210 nan 0.000 0.518 15 T N 1.644 116.160 114.554 -0.063 0.000 4.653 15 T HA 0.221 4.571 4.350 -0.000 0.000 0.236 15 T C 0.185 174.858 174.700 -0.046 0.000 0.740 15 T CA 0.300 62.380 62.100 -0.033 0.000 1.250 15 T CB -0.688 68.175 68.868 -0.008 0.000 1.403 15 T HN 0.456 nan 8.240 nan 0.000 0.813 16 R N -0.099 120.360 120.500 -0.068 0.000 3.652 16 R HA 0.335 4.675 4.340 -0.000 0.000 0.274 16 R C -2.721 173.493 176.300 -0.143 0.000 0.967 16 R CA -0.452 55.596 56.100 -0.088 0.000 0.907 16 R CB 0.392 30.624 30.300 -0.112 0.000 1.311 16 R HN 0.379 nan 8.270 nan 0.000 0.552 17 D N 0.912 121.246 120.400 -0.110 0.000 2.570 17 D HA 0.347 4.987 4.640 -0.000 0.000 0.244 17 D C -0.566 175.713 176.300 -0.036 0.000 1.178 17 D CA -0.416 53.548 54.000 -0.060 0.000 0.881 17 D CB 1.223 42.121 40.800 0.163 0.000 1.453 17 D HN 0.301 nan 8.370 nan 0.000 0.447 18 W N 1.234 122.521 121.300 -0.022 0.000 2.148 18 W HA 0.067 4.727 4.660 0.000 0.000 0.347 18 W C 1.312 177.819 176.519 -0.021 0.000 1.288 18 W CA -0.134 57.187 57.345 -0.040 0.000 1.252 18 W CB 0.456 29.862 29.460 -0.091 0.000 1.156 18 W HN 0.516 nan 8.180 nan 0.000 0.580 19 E N 0.689 121.005 120.200 0.194 0.000 2.358 19 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 19 E C 0.035 176.710 176.600 0.125 0.000 1.010 19 E CA 0.608 57.090 56.400 0.137 0.000 0.856 19 E CB 0.288 30.051 29.700 0.105 0.000 0.795 19 E HN 0.093 nan 8.360 nan 0.000 0.504 20 S N 0.561 116.316 115.700 0.091 0.000 2.659 20 S HA 0.368 4.838 4.470 -0.000 0.000 0.312 20 S C -0.538 173.915 174.600 -0.244 0.000 1.114 20 S CA -0.659 57.523 58.200 -0.031 0.000 1.063 20 S CB 1.806 64.941 63.200 -0.109 0.000 0.996 20 S HN 0.047 nan 8.310 nan 0.000 0.478 21 R N 4.267 124.700 120.500 -0.111 0.000 2.310 21 R HA 0.499 4.839 4.340 -0.000 0.000 0.316 21 R C -1.341 174.960 176.300 0.002 0.000 1.004 21 R CA -0.447 55.565 56.100 -0.145 0.000 0.900 21 R CB 0.559 30.870 30.300 0.018 0.000 1.152 21 R HN 0.835 nan 8.270 nan 0.000 0.513 22 W N 3.117 124.363 121.300 -0.089 0.000 3.173 22 W HA 0.149 4.809 4.660 -0.000 0.000 0.313 22 W C -2.442 174.069 176.519 -0.014 0.000 1.228 22 W CA -1.184 56.129 57.345 -0.054 0.000 1.185 22 W CB 0.293 29.707 29.460 -0.077 0.000 1.390 22 W HN 0.335 nan 8.180 nan 0.000 0.568 23 Y N 2.355 122.884 120.300 0.383 0.000 2.328 23 Y HA 0.634 5.184 4.550 -0.000 0.000 0.337 23 Y C -0.060 176.042 175.900 0.337 0.000 0.966 23 Y CA -0.149 58.124 58.100 0.288 0.000 1.136 23 Y CB 1.328 39.857 38.460 0.116 0.000 1.170 23 Y HN 0.641 nan 8.280 nan 0.000 0.470 24 A N 4.085 126.827 122.820 -0.130 0.000 2.538 24 A HA 0.887 5.207 4.320 -0.000 0.000 0.214 24 A C 0.723 178.006 177.584 -0.502 0.000 2.355 24 A CA 0.033 51.892 52.037 -0.296 0.000 1.493 24 A CB -0.754 18.314 19.000 0.113 0.000 1.143 24 A HN 1.863 nan 8.150 nan 0.000 0.452 25 G N -1.474 107.370 108.800 0.073 0.000 2.650 25 G HA2 0.371 4.331 3.960 -0.000 0.000 0.686 25 G HA3 0.371 4.331 3.960 -0.000 0.000 0.686 25 G C -0.073 174.886 174.900 0.099 0.000 1.205 25 G CA -0.069 45.124 45.100 0.155 0.000 0.781 25 G HN 1.144 nan 8.290 nan 0.000 0.648 26 K N -1.002 119.458 120.400 0.100 0.000 1.931 26 K HA -0.271 4.049 4.320 -0.000 0.000 0.126 26 K C 1.409 178.044 176.600 0.057 0.000 1.372 26 K CA 1.978 58.303 56.287 0.065 0.000 0.483 26 K CB -1.232 31.304 32.500 0.061 0.000 0.562 26 K HN 1.660 nan 8.250 nan 0.000 0.923 27 K N 2.999 123.436 120.400 0.062 0.000 3.000 27 K HA 0.108 4.428 4.320 -0.000 0.000 0.265 27 K C 0.812 177.520 176.600 0.179 0.000 1.260 27 K CA 0.588 56.926 56.287 0.085 0.000 1.209 27 K CB 0.072 32.650 32.500 0.129 0.000 1.484 27 K HN 0.381 nan 8.250 nan 0.000 0.283 28 Q N -0.585 119.284 119.800 0.114 0.000 2.536 28 Q HA 0.009 4.349 4.340 -0.000 0.000 0.212 28 Q C 1.074 177.138 176.000 0.106 0.000 0.743 28 Q CA -0.261 55.659 55.803 0.195 0.000 0.929 28 Q CB -0.356 28.410 28.738 0.048 0.000 1.313 28 Q HN 0.394 nan 8.270 nan 0.000 0.524 29 Y N 3.302 123.617 120.300 0.025 0.000 2.040 29 Y HA -0.323 4.227 4.550 -0.000 0.000 0.275 29 Y C 2.446 178.357 175.900 0.018 0.000 1.171 29 Y CA 2.646 60.818 58.100 0.120 0.000 1.123 29 Y CB 0.029 38.547 38.460 0.096 0.000 0.963 29 Y HN 0.088 nan 8.280 nan 0.000 0.493 30 R N -0.730 119.808 120.500 0.063 0.000 2.371 30 R HA -0.195 4.145 4.340 -0.000 0.000 0.226 30 R C 1.165 177.376 176.300 -0.149 0.000 1.132 30 R CA 1.763 57.816 56.100 -0.079 0.000 1.027 30 R CB -0.694 29.485 30.300 -0.201 0.000 0.848 30 R HN 0.471 nan 8.270 nan 0.000 0.479 31 H N 0.971 120.072 119.070 0.051 0.000 2.315 31 H HA 0.154 4.710 4.556 -0.000 0.000 0.318 31 H C 1.615 176.910 175.328 -0.055 0.000 1.068 31 H CA 0.517 56.556 56.048 -0.015 0.000 1.465 31 H CB -0.225 29.505 29.762 -0.054 0.000 1.475 31 H HN 0.092 nan 8.280 nan 0.000 0.597 32 L N 1.987 123.208 121.223 -0.003 0.000 2.855 32 L HA 0.022 4.362 4.340 -0.000 0.000 0.257 32 L C 1.669 178.549 176.870 0.016 0.000 1.206 32 L CA 0.198 54.915 54.840 -0.204 0.000 1.042 32 L CB -0.090 41.522 42.059 -0.745 0.000 1.321 32 L HN 0.155 nan 8.230 nan 0.000 0.417 33 L N -1.168 120.110 121.223 0.091 0.000 2.541 33 L HA 0.053 4.393 4.340 -0.000 0.000 0.187 33 L C 2.073 179.008 176.870 0.108 0.000 1.098 33 L CA 0.387 55.315 54.840 0.146 0.000 0.846 33 L CB 0.142 42.307 42.059 0.177 0.000 1.151 33 L HN 0.164 nan 8.230 nan 0.000 0.492 34 L N 0.560 121.832 121.223 0.082 0.000 2.127 34 L HA -0.272 4.068 4.340 -0.000 0.000 0.211 34 L C 2.235 179.135 176.870 0.050 0.000 1.089 34 L CA 1.613 56.490 54.840 0.062 0.000 0.757 34 L CB -0.107 41.984 42.059 0.054 0.000 0.899 34 L HN 0.478 nan 8.230 nan 0.000 0.434 35 E N 0.208 120.432 120.200 0.041 0.000 2.002 35 E HA -0.305 4.045 4.350 -0.000 0.000 0.205 35 E C 1.557 178.181 176.600 0.040 0.000 1.020 35 E CA 2.141 58.552 56.400 0.017 0.000 0.856 35 E CB -0.019 29.664 29.700 -0.029 0.000 0.788 35 E HN 0.443 nan 8.360 nan 0.000 0.477 36 D N -0.215 120.229 120.400 0.075 0.000 2.322 36 D HA -0.191 4.449 4.640 -0.000 0.000 0.210 36 D C 1.816 178.162 176.300 0.077 0.000 0.983 36 D CA 0.942 55.001 54.000 0.098 0.000 0.902 36 D CB -0.241 40.663 40.800 0.174 0.000 0.905 36 D HN 0.160 nan 8.370 nan 0.000 0.483 37 Q N 0.323 120.164 119.800 0.068 0.000 2.137 37 Q HA 0.050 4.390 4.340 -0.000 0.000 0.198 37 Q C 1.838 177.862 176.000 0.040 0.000 0.960 37 Q CA 1.179 57.015 55.803 0.054 0.000 0.847 37 Q CB 0.172 28.941 28.738 0.053 0.000 0.915 37 Q HN 0.179 nan 8.270 nan 0.000 0.448 38 R N -0.577 119.944 120.500 0.035 0.000 2.161 38 R HA 0.125 4.465 4.340 -0.000 0.000 0.213 38 R C 2.233 178.547 176.300 0.023 0.000 1.055 38 R CA 0.828 56.943 56.100 0.025 0.000 0.996 38 R CB -0.106 30.205 30.300 0.018 0.000 0.901 38 R HN 0.305 nan 8.270 nan 0.000 0.456 39 I N 1.009 121.596 120.570 0.028 0.000 2.076 39 I HA -0.282 3.888 4.170 -0.000 0.000 0.237 39 I C 1.668 177.804 176.117 0.031 0.000 1.059 39 I CA 1.444 62.760 61.300 0.027 0.000 1.317 39 I CB -0.221 37.800 38.000 0.035 0.000 1.037 39 I HN 0.076 nan 8.210 nan 0.000 0.398 40 R N 1.197 121.722 120.500 0.041 0.000 2.386 40 R HA 0.000 4.340 4.340 -0.000 0.000 0.216 40 R C 1.493 177.814 176.300 0.034 0.000 1.119 40 R CA 0.393 56.518 56.100 0.042 0.000 1.158 40 R CB -0.401 29.930 30.300 0.052 0.000 1.057 40 R HN 0.477 nan 8.270 nan 0.000 0.489 41 G N 0.630 109.447 108.800 0.028 0.000 2.695 41 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.219 41 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.219 41 G C 1.198 176.110 174.900 0.020 0.000 1.295 41 G CA -0.281 44.832 45.100 0.022 0.000 0.882 41 G HN 0.116 nan 8.290 nan 0.000 0.570 42 L N 0.616 121.850 121.223 0.018 0.000 2.191 42 L HA 0.047 4.387 4.340 -0.000 0.000 0.212 42 L C 2.734 179.618 176.870 0.024 0.000 1.103 42 L CA 0.302 55.153 54.840 0.018 0.000 0.769 42 L CB -0.380 41.688 42.059 0.014 0.000 0.908 42 L HN 0.249 nan 8.230 nan 0.000 0.438 43 L N 0.144 121.382 121.223 0.026 0.000 1.963 43 L HA -0.319 4.021 4.340 -0.000 0.000 0.220 43 L C 2.556 179.452 176.870 0.043 0.000 1.076 43 L CA 1.911 56.770 54.840 0.031 0.000 0.772 43 L CB -0.187 41.890 42.059 0.031 0.000 0.892 43 L HN 0.277 nan 8.230 nan 0.000 0.435 44 E N -0.283 119.943 120.200 0.043 0.000 2.072 44 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 44 E C 1.619 178.249 176.600 0.049 0.000 0.985 44 E CA 1.119 57.550 56.400 0.052 0.000 0.801 44 E CB -0.025 29.694 29.700 0.033 0.000 0.750 44 E HN 0.487 nan 8.360 nan 0.000 0.452 45 K N 0.518 120.936 120.400 0.029 0.000 2.699 45 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 45 K C 0.641 177.269 176.600 0.045 0.000 1.008 45 K CA 0.423 56.725 56.287 0.024 0.000 1.100 45 K CB 0.240 32.748 32.500 0.012 0.000 0.878 45 K HN 0.057 nan 8.250 nan 0.000 0.496 46 E N -1.169 119.070 120.200 0.065 0.000 2.527 46 E HA 0.042 4.392 4.350 -0.000 0.000 0.211 46 E C 0.362 177.007 176.600 0.076 0.000 1.031 46 E CA 0.205 56.643 56.400 0.063 0.000 1.654 46 E CB 0.171 29.894 29.700 0.039 0.000 2.873 46 E HN 0.038 nan 8.360 nan 0.000 1.109 47 L N 2.119 123.390 121.223 0.080 0.000 2.688 47 L HA 0.134 4.474 4.340 -0.000 0.000 0.234 47 L C 1.575 178.516 176.870 0.117 0.000 1.192 47 L CA 0.171 55.055 54.840 0.072 0.000 0.984 47 L CB -0.776 41.315 42.059 0.052 0.000 1.232 47 L HN 0.124 nan 8.230 nan 0.000 0.465 48 Y N 1.408 121.709 120.300 0.002 0.000 2.070 48 Y HA -0.332 4.218 4.550 -0.000 0.000 0.280 48 Y C 2.617 178.513 175.900 -0.006 0.000 1.148 48 Y CA 1.520 59.620 58.100 -0.001 0.000 1.125 48 Y CB -0.664 37.794 38.460 -0.004 0.000 0.975 48 Y HN 0.391 nan 8.280 nan 0.000 0.492 49 S N 0.408 115.946 115.700 -0.270 0.000 2.440 49 S HA -0.197 4.273 4.470 -0.000 0.000 0.240 49 S C 2.146 176.629 174.600 -0.196 0.000 1.014 49 S CA 1.058 59.042 58.200 -0.360 0.000 0.980 49 S CB -1.097 61.978 63.200 -0.209 0.000 0.775 49 S HN 0.573 nan 8.310 nan 0.000 0.499 50 A N 1.414 124.179 122.820 -0.090 0.000 1.970 50 A HA 0.513 4.833 4.320 -0.000 0.000 0.216 50 A C 1.605 179.171 177.584 -0.031 0.000 1.170 50 A CA 0.680 52.690 52.037 -0.045 0.000 0.645 50 A CB -0.823 18.172 19.000 -0.008 0.000 0.816 50 A HN 1.633 nan 8.150 nan 0.000 0.447 51 G N -0.208 108.584 108.800 -0.013 0.000 2.798 51 G HA2 0.143 4.103 3.960 -0.000 0.000 0.167 51 G HA3 0.143 4.103 3.960 -0.000 0.000 0.167 51 G C -0.168 174.776 174.900 0.073 0.000 1.082 51 G CA -0.392 44.721 45.100 0.023 0.000 0.905 51 G HN 1.415 nan 8.290 nan 0.000 0.514 52 L N -1.071 120.221 121.223 0.114 0.000 2.628 52 L HA 0.564 4.904 4.340 -0.000 0.000 0.292 52 L C 0.787 177.718 176.870 0.103 0.000 1.250 52 L CA 1.510 56.416 54.840 0.111 0.000 0.892 52 L CB -0.024 42.111 42.059 0.127 0.000 1.138 52 L HN 1.358 nan 8.230 nan 0.000 0.502 53 A N 3.200 126.086 122.820 0.110 0.000 3.421 53 A HA 0.630 4.949 4.320 -0.000 0.000 0.174 53 A C -0.163 177.499 177.584 0.131 0.000 0.804 53 A CA -0.406 51.699 52.037 0.114 0.000 1.121 53 A CB 0.087 19.162 19.000 0.126 0.000 1.911 53 A HN 0.827 nan 8.150 nan 0.000 0.759 54 R N 0.181 120.787 120.500 0.175 0.000 2.340 54 R HA 0.501 4.841 4.340 -0.000 0.000 0.300 54 R C -1.623 174.811 176.300 0.225 0.000 1.069 54 R CA -0.001 56.216 56.100 0.194 0.000 0.984 54 R CB 0.643 31.056 30.300 0.187 0.000 1.003 54 R HN 0.312 nan 8.270 nan 0.000 0.459 55 V N 4.924 124.920 119.914 0.137 0.000 2.225 55 V HA 0.129 4.249 4.120 -0.000 0.000 0.264 55 V C -0.916 175.231 176.094 0.088 0.000 1.067 55 V CA -0.827 61.521 62.300 0.080 0.000 0.903 55 V CB 0.670 32.530 31.823 0.061 0.000 1.136 55 V HN 0.832 nan 8.190 nan 0.000 0.456 56 D N 3.460 123.919 120.400 0.098 0.000 2.455 56 D HA 0.334 4.974 4.640 -0.000 0.000 0.241 56 D C -0.135 176.222 176.300 0.094 0.000 1.138 56 D CA 0.617 54.683 54.000 0.111 0.000 0.877 56 D CB 0.994 41.871 40.800 0.128 0.000 1.187 56 D HN 0.372 nan 8.370 nan 0.000 0.451 57 I N 2.157 122.806 120.570 0.131 0.000 2.476 57 I HA 0.176 4.346 4.170 -0.000 0.000 0.281 57 I C 0.095 176.352 176.117 0.234 0.000 1.040 57 I CA -0.733 60.663 61.300 0.160 0.000 1.094 57 I CB 1.346 39.464 38.000 0.198 0.000 1.219 57 I HN 0.179 nan 8.210 nan 0.000 0.450 58 E N 5.537 125.836 120.200 0.166 0.000 2.330 58 E HA 0.672 5.022 4.350 -0.000 0.000 0.256 58 E C -0.531 176.152 176.600 0.139 0.000 1.146 58 E CA -0.463 56.043 56.400 0.177 0.000 0.945 58 E CB 1.164 30.928 29.700 0.106 0.000 1.182 58 E HN 0.401 nan 8.360 nan 0.000 0.480 59 R N -1.269 119.297 120.500 0.110 0.000 2.741 59 R HA 0.716 5.056 4.340 -0.000 0.000 0.274 59 R C -0.803 175.504 176.300 0.012 0.000 1.029 59 R CA -0.156 55.944 56.100 0.001 0.000 0.880 59 R CB 1.415 31.631 30.300 -0.141 0.000 1.264 59 R HN 0.484 nan 8.270 nan 0.000 0.465 60 A N -0.183 122.616 122.820 -0.035 0.000 2.004 60 A HA 0.626 4.946 4.320 -0.000 0.000 0.175 60 A C -0.911 176.645 177.584 -0.047 0.000 1.902 60 A CA 0.686 52.713 52.037 -0.017 0.000 1.457 60 A CB 0.993 19.988 19.000 -0.007 0.000 1.593 60 A HN 0.969 nan 8.150 nan 0.000 0.363 61 A N 0.160 122.931 122.820 -0.082 0.000 1.546 61 A HA 0.455 4.775 4.320 -0.000 0.000 0.249 61 A C -0.306 177.215 177.584 -0.105 0.000 1.020 61 A CA 0.255 52.233 52.037 -0.097 0.000 0.846 61 A CB -0.599 18.363 19.000 -0.064 0.000 0.982 61 A HN 0.589 nan 8.150 nan 0.000 0.341 62 D N -0.060 120.253 120.400 -0.145 0.000 3.077 62 D HA -0.160 4.480 4.640 -0.000 0.000 0.217 62 D C 0.146 176.379 176.300 -0.111 0.000 1.162 62 D CA 1.943 55.863 54.000 -0.133 0.000 0.943 62 D CB -0.791 39.948 40.800 -0.102 0.000 1.122 62 D HN 0.724 nan 8.370 nan 0.000 0.413 63 N N -0.349 118.287 118.700 -0.108 0.000 2.459 63 N HA 0.634 5.374 4.740 -0.000 0.000 0.288 63 N C -0.006 175.456 175.510 -0.081 0.000 1.186 63 N CA -0.344 52.660 53.050 -0.076 0.000 0.917 63 N CB 2.414 40.871 38.487 -0.051 0.000 1.219 63 N HN -0.135 nan 8.380 nan 0.000 0.525 64 V N -0.590 119.296 119.914 -0.048 0.000 3.188 64 V HA 0.723 4.843 4.120 -0.000 0.000 0.305 64 V C -0.742 175.351 176.094 -0.002 0.000 1.232 64 V CA -0.913 61.371 62.300 -0.027 0.000 1.043 64 V CB 2.004 33.809 31.823 -0.031 0.000 1.068 64 V HN 0.817 nan 8.190 nan 0.000 0.439 65 A N 1.870 124.702 122.820 0.020 0.000 3.308 65 A HA 0.649 4.969 4.320 -0.000 0.000 0.275 65 A C -0.250 177.345 177.584 0.018 0.000 0.950 65 A CA -0.266 51.783 52.037 0.020 0.000 0.987 65 A CB 0.178 19.198 19.000 0.033 0.000 1.146 65 A HN 0.679 nan 8.150 nan 0.000 0.488 66 V N 0.018 119.936 119.914 0.006 0.000 3.549 66 V HA 0.112 4.232 4.120 -0.000 0.000 0.300 66 V C 1.136 177.201 176.094 -0.048 0.000 1.154 66 V CA 1.352 63.648 62.300 -0.008 0.000 1.268 66 V CB 0.677 32.492 31.823 -0.013 0.000 1.054 66 V HN 0.672 nan 8.190 nan 0.000 0.501 67 T N -0.128 114.361 114.554 -0.108 0.000 4.242 67 T HA 0.097 4.447 4.350 -0.000 0.000 0.288 67 T C -0.441 173.992 174.700 -0.445 0.000 0.931 67 T CA -0.402 61.544 62.100 -0.258 0.000 1.071 67 T CB 0.149 68.854 68.868 -0.271 0.000 1.054 67 T HN 0.358 nan 8.240 nan 0.000 0.481 68 V N 4.104 123.892 119.914 -0.210 0.000 2.810 68 V HA -0.114 4.006 4.120 -0.000 0.000 0.290 68 V C 0.563 176.560 176.094 -0.162 0.000 1.029 68 V CA 0.728 62.950 62.300 -0.130 0.000 1.219 68 V CB -0.841 30.953 31.823 -0.048 0.000 0.829 68 V HN 0.563 nan 8.190 nan 0.000 0.457 69 H N 4.023 123.112 119.070 0.032 0.000 2.562 69 H HA 0.615 5.171 4.556 -0.000 0.000 0.314 69 H C 0.049 175.391 175.328 0.024 0.000 1.079 69 H CA -0.204 55.860 56.048 0.027 0.000 1.349 69 H CB 1.617 31.396 29.762 0.029 0.000 1.432 69 H HN 0.627 nan 8.280 nan 0.000 0.479 70 V N -0.553 119.446 119.914 0.142 0.000 3.087 70 V HA 0.649 4.769 4.120 -0.000 0.000 0.306 70 V C 0.502 176.629 176.094 0.055 0.000 1.187 70 V CA -0.667 61.679 62.300 0.077 0.000 0.999 70 V CB 1.640 33.490 31.823 0.045 0.000 1.049 70 V HN 0.683 nan 8.190 nan 0.000 0.431 71 A N 1.193 124.029 122.820 0.027 0.000 2.044 71 A HA 0.327 4.647 4.320 -0.000 0.000 0.213 71 A C 1.091 178.675 177.584 0.001 0.000 1.169 71 A CA 0.560 52.604 52.037 0.011 0.000 0.724 71 A CB -0.091 18.907 19.000 -0.003 0.000 0.840 71 A HN 0.811 nan 8.150 nan 0.000 0.463 72 K N 1.053 121.449 120.400 -0.007 0.000 2.432 72 K HA 0.238 4.558 4.320 -0.000 0.000 0.226 72 K C -2.364 174.229 176.600 -0.011 0.000 1.057 72 K CA -1.733 54.544 56.287 -0.017 0.000 1.034 72 K CB 1.343 33.820 32.500 -0.038 0.000 1.561 72 K HN 0.157 nan 8.250 nan 0.000 0.492 73 P HA -0.110 nan 4.420 nan 0.000 0.250 73 P C 0.974 178.270 177.300 -0.007 0.000 1.239 73 P CA 0.342 63.442 63.100 0.000 0.000 0.756 73 P CB 0.283 31.987 31.700 0.006 0.000 1.013 74 G N 1.594 110.385 108.800 -0.014 0.000 2.941 74 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.206 74 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.206 74 G C 1.137 176.028 174.900 -0.015 0.000 1.403 74 G CA 0.850 45.940 45.100 -0.017 0.000 0.805 74 G HN 0.176 nan 8.290 nan 0.000 0.689 75 V N 1.483 121.385 119.914 -0.020 0.000 3.442 75 V HA 0.007 4.127 4.120 -0.000 0.000 0.278 75 V C 1.965 178.054 176.094 -0.008 0.000 1.215 75 V CA 0.324 62.615 62.300 -0.015 0.000 1.227 75 V CB -0.744 31.067 31.823 -0.020 0.000 0.987 75 V HN 0.251 nan 8.190 nan 0.000 0.468 76 V N -0.428 119.482 119.914 -0.006 0.000 2.523 76 V HA -0.019 4.101 4.120 -0.000 0.000 0.226 76 V C 2.090 178.183 176.094 -0.003 0.000 1.107 76 V CA 0.876 63.175 62.300 -0.002 0.000 1.121 76 V CB -0.236 31.586 31.823 -0.001 0.000 0.753 76 V HN 0.296 nan 8.190 nan 0.000 0.497 77 I N 0.586 121.154 120.570 -0.003 0.000 2.036 77 I HA -0.087 4.083 4.170 -0.000 0.000 0.231 77 I C 2.012 178.127 176.117 -0.003 0.000 1.044 77 I CA 2.574 63.873 61.300 -0.003 0.000 1.315 77 I CB -1.509 36.489 38.000 -0.003 0.000 1.051 77 I HN 0.671 nan 8.210 nan 0.000 0.391 78 G N -0.284 108.514 108.800 -0.004 0.000 3.211 78 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.202 78 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.202 78 G C 0.788 175.686 174.900 -0.004 0.000 1.035 78 G CA 0.334 45.432 45.100 -0.004 0.000 0.846 78 G HN 0.449 nan 8.290 nan 0.000 0.464 79 R N -1.439 119.059 120.500 -0.004 0.000 2.564 79 R HA 0.246 4.586 4.340 -0.000 0.000 0.048 79 R C 1.041 177.339 176.300 -0.003 0.000 0.499 79 R CA 0.858 56.956 56.100 -0.004 0.000 0.813 79 R CB -0.983 29.315 30.300 -0.003 0.000 0.821 79 R HN 1.883 nan 8.270 nan 0.000 0.592 80 G N -0.436 108.363 108.800 -0.003 0.000 3.259 80 G HA2 0.152 4.112 3.960 -0.000 0.000 0.217 80 G HA3 0.152 4.112 3.960 -0.000 0.000 0.217 80 G C 0.556 175.455 174.900 -0.002 0.000 0.993 80 G CA -0.247 44.851 45.100 -0.002 0.000 0.836 80 G HN 1.102 nan 8.290 nan 0.000 0.514 81 G N 0.142 108.941 108.800 -0.003 0.000 4.571 81 G HA2 0.308 4.268 3.960 -0.000 0.000 0.226 81 G HA3 0.308 4.268 3.960 -0.000 0.000 0.226 81 G C 0.166 175.064 174.900 -0.003 0.000 1.529 81 G CA 1.116 46.214 45.100 -0.003 0.000 1.161 81 G HN 0.451 nan 8.290 nan 0.000 0.572 82 E N 0.412 120.611 120.200 -0.003 0.000 2.011 82 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 82 E C 2.242 178.841 176.600 -0.002 0.000 0.980 82 E CA 0.697 57.096 56.400 -0.003 0.000 0.814 82 E CB 0.065 29.763 29.700 -0.003 0.000 0.775 82 E HN 0.325 nan 8.360 nan 0.000 0.454 83 R N 0.674 121.172 120.500 -0.002 0.000 2.119 83 R HA 0.032 4.372 4.340 -0.000 0.000 0.222 83 R C 1.979 178.278 176.300 -0.002 0.000 1.088 83 R CA 0.565 56.664 56.100 -0.001 0.000 0.984 83 R CB -0.287 30.013 30.300 0.000 0.000 0.884 83 R HN 0.327 nan 8.270 nan 0.000 0.447 84 I N 1.653 122.221 120.570 -0.003 0.000 3.407 84 I HA -0.101 4.069 4.170 -0.000 0.000 0.308 84 I C 0.820 176.935 176.117 -0.004 0.000 1.151 84 I CA 0.422 61.719 61.300 -0.004 0.000 1.258 84 I CB -0.184 37.813 38.000 -0.005 0.000 1.021 84 I HN 0.219 nan 8.210 nan 0.000 0.543 85 R N -0.995 119.503 120.500 -0.004 0.000 2.834 85 R HA 0.056 4.396 4.340 -0.000 0.000 0.129 85 R C 1.001 177.299 176.300 -0.004 0.000 0.870 85 R CA 0.643 56.741 56.100 -0.004 0.000 1.989 85 R CB -0.376 29.921 30.300 -0.004 0.000 1.647 85 R HN 0.061 nan 8.270 nan 0.000 0.512 86 V N 1.756 121.668 119.914 -0.002 0.000 2.867 86 V HA 0.022 4.142 4.120 -0.000 0.000 0.260 86 V C 1.511 177.605 176.094 -0.001 0.000 1.099 86 V CA 1.916 64.216 62.300 -0.001 0.000 1.122 86 V CB -0.378 31.445 31.823 0.000 0.000 0.708 86 V HN 0.317 nan 8.190 nan 0.000 0.490 87 L N -2.120 119.102 121.223 -0.001 0.000 3.679 87 L HA 0.256 4.596 4.340 -0.000 0.000 0.342 87 L C 2.049 178.917 176.870 -0.003 0.000 1.170 87 L CA -0.031 54.808 54.840 -0.001 0.000 1.221 87 L CB -0.016 42.045 42.059 0.002 0.000 1.654 87 L HN 0.008 nan 8.230 nan 0.000 0.628 88 R N 1.182 121.679 120.500 -0.005 0.000 2.241 88 R HA -0.084 4.256 4.340 -0.000 0.000 0.224 88 R C 1.106 177.401 176.300 -0.009 0.000 1.101 88 R CA 1.401 57.496 56.100 -0.007 0.000 0.995 88 R CB 0.308 30.604 30.300 -0.007 0.000 0.870 88 R HN 0.387 nan 8.270 nan 0.000 0.463 89 E N -1.371 118.824 120.200 -0.008 0.000 2.641 89 E HA -0.014 4.336 4.350 -0.000 0.000 0.224 89 E C 0.719 177.313 176.600 -0.010 0.000 0.951 89 E CA -0.161 56.233 56.400 -0.010 0.000 1.102 89 E CB 0.728 30.422 29.700 -0.010 0.000 1.091 89 E HN 0.162 nan 8.360 nan 0.000 0.507 90 E N 1.461 121.657 120.200 -0.007 0.000 2.400 90 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 90 E C 2.151 178.747 176.600 -0.007 0.000 1.012 90 E CA 0.097 56.494 56.400 -0.006 0.000 0.875 90 E CB 0.380 30.078 29.700 -0.003 0.000 0.859 90 E HN 0.357 nan 8.360 nan 0.000 0.498 91 L N -0.960 120.258 121.223 -0.007 0.000 2.046 91 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 91 L C 2.239 179.101 176.870 -0.012 0.000 1.077 91 L CA 1.840 56.676 54.840 -0.007 0.000 0.747 91 L CB -0.782 41.273 42.059 -0.007 0.000 0.896 91 L HN -0.026 nan 8.230 nan 0.000 0.432 92 A N -0.274 122.536 122.820 -0.016 0.000 2.239 92 A HA 0.012 4.332 4.320 -0.000 0.000 0.209 92 A C 1.962 179.535 177.584 -0.019 0.000 1.171 92 A CA 0.532 52.556 52.037 -0.021 0.000 0.768 92 A CB -0.307 18.679 19.000 -0.024 0.000 0.790 92 A HN 0.383 nan 8.150 nan 0.000 0.478 93 K N -0.581 119.811 120.400 -0.014 0.000 2.361 93 K HA 0.184 4.504 4.320 -0.000 0.000 0.196 93 K C 1.564 178.157 176.600 -0.012 0.000 1.039 93 K CA 0.248 56.528 56.287 -0.013 0.000 1.001 93 K CB -0.251 32.243 32.500 -0.009 0.000 0.795 93 K HN 0.583 nan 8.250 nan 0.000 0.495 94 L N 1.179 122.395 121.223 -0.011 0.000 2.162 94 L HA -0.001 4.339 4.340 -0.000 0.000 0.205 94 L C 0.095 176.957 176.870 -0.013 0.000 1.086 94 L CA 1.047 55.882 54.840 -0.009 0.000 0.778 94 L CB 0.267 42.323 42.059 -0.005 0.000 0.928 94 L HN 0.132 nan 8.230 nan 0.000 0.446 95 T N -2.688 111.854 114.554 -0.019 0.000 3.031 95 T HA 0.432 4.782 4.350 -0.000 0.000 0.305 95 T C 0.178 174.858 174.700 -0.034 0.000 0.985 95 T CA -0.274 61.809 62.100 -0.028 0.000 1.008 95 T CB 1.256 70.105 68.868 -0.032 0.000 1.005 95 T HN 0.180 nan 8.240 nan 0.000 0.444 96 G N 2.840 111.619 108.800 -0.036 0.000 2.472 96 G HA2 0.302 4.262 3.960 -0.000 0.000 0.291 96 G HA3 0.302 4.262 3.960 -0.000 0.000 0.291 96 G C 0.629 175.499 174.900 -0.048 0.000 0.898 96 G CA -0.425 44.652 45.100 -0.038 0.000 1.645 96 G HN 0.645 nan 8.290 nan 0.000 0.459 97 K N 1.187 121.559 120.400 -0.047 0.000 2.485 97 K HA 0.070 4.390 4.320 -0.000 0.000 0.200 97 K C 0.891 177.462 176.600 -0.050 0.000 1.352 97 K CA -0.291 55.962 56.287 -0.057 0.000 0.953 97 K CB -0.027 32.436 32.500 -0.063 0.000 1.387 97 K HN 0.517 nan 8.250 nan 0.000 0.512 98 N N 1.790 120.467 118.700 -0.039 0.000 2.573 98 N HA -0.135 4.605 4.740 -0.000 0.000 0.275 98 N C -0.935 174.554 175.510 -0.035 0.000 1.208 98 N CA 0.765 53.795 53.050 -0.033 0.000 0.688 98 N CB -0.927 37.541 38.487 -0.032 0.000 0.882 98 N HN 0.060 nan 8.380 nan 0.000 0.548 99 V N -0.392 119.502 119.914 -0.032 0.000 2.735 99 V HA 0.953 5.073 4.120 -0.000 0.000 0.310 99 V C 0.828 176.909 176.094 -0.022 0.000 1.061 99 V CA -0.514 61.767 62.300 -0.031 0.000 0.913 99 V CB 1.703 33.503 31.823 -0.037 0.000 1.005 99 V HN 0.583 nan 8.190 nan 0.000 0.428 100 A N 3.491 126.299 122.820 -0.019 0.000 2.507 100 A HA 0.536 4.856 4.320 -0.000 0.000 0.235 100 A C 0.054 177.630 177.584 -0.014 0.000 1.070 100 A CA -0.059 51.969 52.037 -0.014 0.000 0.768 100 A CB 0.182 19.175 19.000 -0.011 0.000 1.011 100 A HN 1.493 nan 8.150 nan 0.000 0.502 101 L N 2.698 123.913 121.223 -0.014 0.000 2.732 101 L HA 0.200 4.540 4.340 -0.000 0.000 0.246 101 L C -0.146 176.712 176.870 -0.020 0.000 1.407 101 L CA -0.614 54.216 54.840 -0.016 0.000 0.861 101 L CB -0.326 41.725 42.059 -0.013 0.000 1.161 101 L HN 0.751 nan 8.230 nan 0.000 0.510 102 N N 0.258 118.944 118.700 -0.023 0.000 2.231 102 N HA 0.217 4.957 4.740 -0.000 0.000 0.223 102 N C -0.468 175.016 175.510 -0.044 0.000 1.329 102 N CA 0.215 53.250 53.050 -0.026 0.000 0.889 102 N CB 1.238 39.712 38.487 -0.022 0.000 1.125 102 N HN 0.128 nan 8.380 nan 0.000 0.447 103 V N -0.317 119.571 119.914 -0.043 0.000 3.120 103 V HA 0.359 4.479 4.120 -0.000 0.000 0.303 103 V C -0.779 175.294 176.094 -0.035 0.000 1.238 103 V CA -0.762 61.505 62.300 -0.056 0.000 1.008 103 V CB 2.304 34.109 31.823 -0.028 0.000 1.064 103 V HN 0.671 nan 8.190 nan 0.000 0.434 104 Q N 1.690 121.471 119.800 -0.031 0.000 2.296 104 Q HA 0.379 4.719 4.340 -0.000 0.000 0.254 104 Q C -0.770 175.318 176.000 0.146 0.000 0.936 104 Q CA -0.434 55.409 55.803 0.067 0.000 0.834 104 Q CB 2.216 31.036 28.738 0.136 0.000 1.340 104 Q HN 0.885 nan 8.270 nan 0.000 0.428 105 E N 1.568 121.826 120.200 0.098 0.000 2.442 105 E HA 0.154 4.504 4.350 -0.000 0.000 0.260 105 E C -1.064 175.601 176.600 0.107 0.000 1.148 105 E CA -0.123 56.329 56.400 0.086 0.000 0.976 105 E CB 0.849 30.577 29.700 0.046 0.000 0.967 105 E HN 0.407 nan 8.360 nan 0.000 0.454 106 V N 3.274 123.229 119.914 0.069 0.000 2.370 106 V HA 0.121 4.241 4.120 -0.000 0.000 0.283 106 V C -0.800 175.298 176.094 0.006 0.000 1.023 106 V CA -0.697 61.621 62.300 0.030 0.000 0.857 106 V CB 1.361 33.200 31.823 0.026 0.000 0.985 106 V HN 0.639 nan 8.190 nan 0.000 0.443 107 Q N 4.289 124.084 119.800 -0.008 0.000 2.288 107 Q HA 0.400 4.740 4.340 -0.000 0.000 0.258 107 Q C 0.086 176.076 176.000 -0.017 0.000 0.957 107 Q CA 0.035 55.832 55.803 -0.010 0.000 0.919 107 Q CB 0.153 28.884 28.738 -0.011 0.000 1.185 107 Q HN 0.656 nan 8.270 nan 0.000 0.408 108 N N 2.924 121.616 118.700 -0.014 0.000 2.422 108 N HA -0.112 4.628 4.740 -0.000 0.000 0.289 108 N C -2.289 173.210 175.510 -0.018 0.000 1.385 108 N CA 0.270 53.311 53.050 -0.016 0.000 0.639 108 N CB -0.157 38.319 38.487 -0.019 0.000 0.914 108 N HN 0.505 nan 8.380 nan 0.000 0.516 109 P HA -0.011 nan 4.420 nan 0.000 0.259 109 P C 0.239 177.525 177.300 -0.023 0.000 1.307 109 P CA 0.777 63.865 63.100 -0.019 0.000 0.768 109 P CB 0.245 31.933 31.700 -0.020 0.000 1.199 110 N N -0.419 118.268 118.700 -0.023 0.000 2.571 110 N HA 0.080 4.820 4.740 -0.000 0.000 0.195 110 N C 1.512 177.007 175.510 -0.024 0.000 1.040 110 N CA 0.264 53.300 53.050 -0.024 0.000 0.890 110 N CB -0.537 37.938 38.487 -0.020 0.000 1.233 110 N HN -0.013 nan 8.380 nan 0.000 0.435 111 L N 0.897 122.106 121.223 -0.023 0.000 2.700 111 L HA 0.123 4.463 4.340 -0.000 0.000 0.240 111 L C -0.202 176.653 176.870 -0.025 0.000 1.162 111 L CA 0.860 55.687 54.840 -0.022 0.000 0.874 111 L CB -0.893 41.152 42.059 -0.023 0.000 1.001 111 L HN 0.034 nan 8.230 nan 0.000 0.447 112 S N 0.233 115.915 115.700 -0.029 0.000 2.512 112 S HA 0.417 4.887 4.470 -0.000 0.000 0.291 112 S C 1.339 175.915 174.600 -0.041 0.000 1.151 112 S CA -0.078 58.103 58.200 -0.031 0.000 1.120 112 S CB 1.620 64.805 63.200 -0.025 0.000 1.029 112 S HN 0.322 nan 8.310 nan 0.000 0.485 113 A N 5.769 128.557 122.820 -0.054 0.000 1.884 113 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 113 A C -0.459 177.061 177.584 -0.107 0.000 1.197 113 A CA 1.749 53.728 52.037 -0.097 0.000 0.637 113 A CB -1.831 17.087 19.000 -0.137 0.000 0.827 113 A HN 0.516 nan 8.150 nan 0.000 0.450 114 P HA -0.174 nan 4.420 nan 0.000 0.217 114 P C 1.379 178.657 177.300 -0.038 0.000 1.148 114 P CA 1.097 64.171 63.100 -0.044 0.000 0.834 114 P CB -0.110 31.597 31.700 0.011 0.000 0.783 115 L N -1.572 119.633 121.223 -0.030 0.000 2.034 115 L HA -0.096 4.244 4.340 -0.000 0.000 0.203 115 L C 2.336 179.178 176.870 -0.046 0.000 1.074 115 L CA 1.100 55.928 54.840 -0.021 0.000 0.748 115 L CB -1.344 40.705 42.059 -0.016 0.000 0.905 115 L HN -0.184 nan 8.230 nan 0.000 0.439 116 V N 0.679 120.557 119.914 -0.060 0.000 2.439 116 V HA -0.363 3.757 4.120 -0.000 0.000 0.253 116 V C 2.731 178.767 176.094 -0.096 0.000 1.074 116 V CA 1.927 64.185 62.300 -0.070 0.000 1.076 116 V CB -1.324 30.456 31.823 -0.070 0.000 0.664 116 V HN 0.503 nan 8.190 nan 0.000 0.461 117 A N -0.389 122.355 122.820 -0.127 0.000 1.832 117 A HA -0.267 4.053 4.320 -0.000 0.000 0.214 117 A C 2.210 179.707 177.584 -0.144 0.000 1.200 117 A CA 1.884 53.813 52.037 -0.181 0.000 0.610 117 A CB -0.622 18.235 19.000 -0.239 0.000 0.842 117 A HN 0.574 nan 8.150 nan 0.000 0.444 118 Q N -0.961 118.785 119.800 -0.090 0.000 2.152 118 Q HA -0.276 4.064 4.340 -0.000 0.000 0.206 118 Q C 2.235 178.218 176.000 -0.029 0.000 0.985 118 Q CA 1.801 57.587 55.803 -0.029 0.000 0.863 118 Q CB -0.271 28.511 28.738 0.073 0.000 0.904 118 Q HN 0.561 nan 8.270 nan 0.000 0.422 119 R N 0.753 121.225 120.500 -0.046 0.000 2.196 119 R HA -0.215 4.125 4.340 -0.000 0.000 0.227 119 R C 2.031 178.284 176.300 -0.079 0.000 1.108 119 R CA 2.312 58.374 56.100 -0.062 0.000 0.884 119 R CB -1.107 29.155 30.300 -0.063 0.000 0.839 119 R HN 0.150 nan 8.270 nan 0.000 0.431 120 V N 1.118 120.984 119.914 -0.080 0.000 2.324 120 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 120 V C 2.468 178.518 176.094 -0.075 0.000 1.060 120 V CA 2.145 64.401 62.300 -0.072 0.000 1.042 120 V CB -1.387 30.393 31.823 -0.072 0.000 0.650 120 V HN 0.637 nan 8.190 nan 0.000 0.450 121 A N -0.160 122.604 122.820 -0.093 0.000 1.859 121 A HA -0.376 3.944 4.320 -0.000 0.000 0.218 121 A C 2.268 179.818 177.584 -0.057 0.000 1.209 121 A CA 2.557 54.541 52.037 -0.089 0.000 0.639 121 A CB -0.834 18.101 19.000 -0.109 0.000 0.835 121 A HN 0.636 nan 8.150 nan 0.000 0.450 122 E N -0.604 119.574 120.200 -0.038 0.000 2.055 122 E HA -0.342 4.008 4.350 -0.000 0.000 0.209 122 E C 2.228 178.776 176.600 -0.087 0.000 1.036 122 E CA 2.009 58.390 56.400 -0.031 0.000 0.849 122 E CB -0.299 29.383 29.700 -0.029 0.000 0.767 122 E HN 0.755 nan 8.360 nan 0.000 0.461 123 Q N -0.170 119.537 119.800 -0.155 0.000 2.217 123 Q HA -0.190 4.150 4.340 -0.000 0.000 0.209 123 Q C 2.290 178.273 176.000 -0.028 0.000 0.988 123 Q CA 1.573 57.237 55.803 -0.233 0.000 0.878 123 Q CB -0.237 28.323 28.738 -0.297 0.000 0.909 123 Q HN 0.501 nan 8.270 nan 0.000 0.424 124 I N 0.556 121.125 120.570 -0.001 0.000 3.001 124 I HA -0.185 3.985 4.170 -0.000 0.000 0.268 124 I C 1.458 177.595 176.117 0.033 0.000 1.267 124 I CA 0.897 62.228 61.300 0.052 0.000 1.472 124 I CB -0.159 37.862 38.000 0.035 0.000 1.089 124 I HN 0.235 nan 8.210 nan 0.000 0.468 125 E N 0.675 120.873 120.200 -0.004 0.000 2.340 125 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 125 E C 1.304 177.908 176.600 0.008 0.000 0.996 125 E CA 0.086 56.469 56.400 -0.028 0.000 0.869 125 E CB 0.224 29.902 29.700 -0.037 0.000 0.835 125 E HN 0.406 nan 8.360 nan 0.000 0.493 126 R N 1.052 121.581 120.500 0.049 0.000 2.555 126 R HA 0.217 4.557 4.340 -0.000 0.000 0.272 126 R C -0.069 176.368 176.300 0.228 0.000 1.089 126 R CA -0.080 56.093 56.100 0.122 0.000 1.126 126 R CB -0.050 30.313 30.300 0.104 0.000 1.250 126 R HN 0.053 nan 8.270 nan 0.000 0.551 127 R N -1.146 119.452 120.500 0.163 0.000 3.932 127 R HA -0.237 4.103 4.340 -0.000 0.000 0.318 127 R C -0.020 176.399 176.300 0.198 0.000 1.219 127 R CA 0.681 56.879 56.100 0.163 0.000 0.889 127 R CB -1.954 28.415 30.300 0.114 0.000 1.309 127 R HN 0.135 nan 8.270 nan 0.000 0.537 128 F N 0.738 120.707 119.950 0.031 0.000 2.373 128 F HA 0.107 4.634 4.527 0.000 0.000 0.285 128 F C 1.573 177.391 175.800 0.031 0.000 1.256 128 F CA 0.662 58.677 58.000 0.025 0.000 1.297 128 F CB 0.140 39.151 39.000 0.017 0.000 1.400 128 F HN 0.124 nan 8.300 nan 0.000 0.505 129 A N 1.044 123.929 122.820 0.110 0.000 2.539 129 A HA 0.433 4.753 4.320 -0.000 0.000 0.306 129 A C 0.891 178.546 177.584 0.119 0.000 1.392 129 A CA -0.466 51.607 52.037 0.060 0.000 1.060 129 A CB -0.675 18.324 19.000 -0.002 0.000 1.134 129 A HN 0.588 nan 8.150 nan 0.000 0.542 130 V N 3.774 123.750 119.914 0.102 0.000 2.232 130 V HA -0.380 3.740 4.120 -0.000 0.000 0.251 130 V C 2.686 178.826 176.094 0.077 0.000 1.048 130 V CA 2.689 65.045 62.300 0.093 0.000 1.029 130 V CB -1.021 30.848 31.823 0.076 0.000 0.658 130 V HN 1.027 nan 8.190 nan 0.000 0.464 131 R N -0.518 120.019 120.500 0.063 0.000 2.096 131 R HA -0.197 4.143 4.340 -0.000 0.000 0.240 131 R C 2.566 178.902 176.300 0.060 0.000 1.139 131 R CA 1.951 58.087 56.100 0.059 0.000 0.952 131 R CB -0.261 30.070 30.300 0.051 0.000 0.854 131 R HN 0.490 nan 8.270 nan 0.000 0.436 132 R N -0.092 120.443 120.500 0.059 0.000 2.148 132 R HA -0.206 4.134 4.340 -0.000 0.000 0.230 132 R C 2.365 178.709 176.300 0.074 0.000 1.120 132 R CA 1.781 57.917 56.100 0.060 0.000 0.902 132 R CB -0.874 29.459 30.300 0.054 0.000 0.839 132 R HN 0.338 nan 8.270 nan 0.000 0.431 133 A N 1.225 124.109 122.820 0.107 0.000 2.001 133 A HA -0.260 4.060 4.320 -0.000 0.000 0.224 133 A C 2.207 179.824 177.584 0.055 0.000 1.203 133 A CA 2.069 54.168 52.037 0.103 0.000 0.667 133 A CB -0.915 18.161 19.000 0.126 0.000 0.823 133 A HN 0.353 nan 8.150 nan 0.000 0.473 134 I N -1.151 119.449 120.570 0.050 0.000 2.133 134 I HA -0.251 3.919 4.170 -0.000 0.000 0.238 134 I C 2.523 178.661 176.117 0.035 0.000 1.074 134 I CA 1.945 63.265 61.300 0.033 0.000 1.342 134 I CB -0.401 37.622 38.000 0.039 0.000 1.053 134 I HN 0.341 nan 8.210 nan 0.000 0.404 135 K N 0.737 121.165 120.400 0.047 0.000 2.147 135 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 135 K C 2.162 178.785 176.600 0.038 0.000 1.049 135 K CA 1.498 57.813 56.287 0.047 0.000 0.936 135 K CB 0.046 32.576 32.500 0.050 0.000 0.722 135 K HN 0.378 nan 8.250 nan 0.000 0.446 136 Q N -0.530 119.293 119.800 0.039 0.000 2.137 136 Q HA -0.016 4.324 4.340 -0.000 0.000 0.198 136 Q C 2.090 178.104 176.000 0.023 0.000 0.960 136 Q CA 0.976 56.800 55.803 0.034 0.000 0.847 136 Q CB -0.024 28.741 28.738 0.045 0.000 0.915 136 Q HN 0.360 nan 8.270 nan 0.000 0.448 137 A N 0.665 123.496 122.820 0.020 0.000 1.859 137 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 137 A C 2.336 179.921 177.584 0.001 0.000 1.198 137 A CA 1.939 53.977 52.037 0.003 0.000 0.629 137 A CB -1.126 17.869 19.000 -0.007 0.000 0.830 137 A HN 0.222 nan 8.150 nan 0.000 0.446 138 V N 0.116 120.034 119.914 0.008 0.000 2.282 138 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 138 V C 2.714 178.816 176.094 0.013 0.000 1.057 138 V CA 2.213 64.519 62.300 0.011 0.000 1.032 138 V CB -0.999 30.837 31.823 0.021 0.000 0.645 138 V HN 0.570 nan 8.190 nan 0.000 0.447 139 Q N 0.541 120.351 119.800 0.016 0.000 1.943 139 Q HA -0.301 4.039 4.340 -0.000 0.000 0.213 139 Q C 2.471 178.476 176.000 0.008 0.000 1.017 139 Q CA 2.829 58.641 55.803 0.015 0.000 0.874 139 Q CB -0.628 28.120 28.738 0.018 0.000 0.960 139 Q HN 0.844 nan 8.270 nan 0.000 0.417 140 R N 0.023 120.526 120.500 0.005 0.000 2.113 140 R HA -0.138 4.202 4.340 -0.000 0.000 0.244 140 R C 2.247 178.544 176.300 -0.005 0.000 1.142 140 R CA 2.094 58.194 56.100 -0.001 0.000 0.953 140 R CB -1.223 29.075 30.300 -0.003 0.000 0.860 140 R HN 0.083 nan 8.270 nan 0.000 0.438 141 V N 1.202 121.113 119.914 -0.005 0.000 2.332 141 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 141 V C 2.348 178.440 176.094 -0.005 0.000 1.055 141 V CA 2.186 64.481 62.300 -0.007 0.000 1.038 141 V CB -0.492 31.327 31.823 -0.007 0.000 0.651 141 V HN 0.351 nan 8.190 nan 0.000 0.450 142 M N -0.668 118.932 119.600 0.001 0.000 2.541 142 M HA 0.056 4.536 4.480 -0.000 0.000 0.252 142 M C 1.734 178.031 176.300 -0.004 0.000 1.125 142 M CA 1.217 56.518 55.300 0.001 0.000 1.091 142 M CB -0.383 32.224 32.600 0.012 0.000 1.420 142 M HN 0.423 nan 8.290 nan 0.000 0.486 143 E N -0.497 119.701 120.200 -0.004 0.000 2.042 143 E HA -0.030 4.320 4.350 -0.000 0.000 0.189 143 E C 0.294 176.888 176.600 -0.010 0.000 0.974 143 E CA 0.827 57.224 56.400 -0.005 0.000 0.806 143 E CB 0.040 29.739 29.700 -0.002 0.000 0.769 143 E HN 0.478 nan 8.360 nan 0.000 0.451 144 S N 0.974 116.666 115.700 -0.012 0.000 3.829 144 S HA 0.364 4.834 4.470 -0.000 0.000 0.250 144 S C 0.737 175.324 174.600 -0.022 0.000 1.263 144 S CA -0.109 58.082 58.200 -0.015 0.000 0.955 144 S CB -0.414 62.777 63.200 -0.015 0.000 1.611 144 S HN 0.588 nan 8.310 nan 0.000 0.483 145 G N 2.337 111.122 108.800 -0.024 0.000 2.574 145 G HA2 0.193 4.153 3.960 -0.000 0.000 0.282 145 G HA3 0.193 4.153 3.960 -0.000 0.000 0.282 145 G C 0.177 175.050 174.900 -0.045 0.000 1.257 145 G CA 0.230 45.309 45.100 -0.035 0.000 0.956 145 G HN 2.400 nan 8.290 nan 0.000 0.560 146 A N -3.239 119.541 122.820 -0.066 0.000 6.374 146 A HA 0.250 4.570 4.320 -0.000 0.000 0.225 146 A C 0.706 178.205 177.584 -0.141 0.000 2.414 146 A CA 1.801 53.783 52.037 -0.092 0.000 0.680 146 A CB -1.110 17.859 19.000 -0.051 0.000 0.910 146 A HN 1.827 nan 8.150 nan 0.000 0.349 147 K N -0.682 119.602 120.400 -0.193 0.000 2.589 147 K HA 0.424 4.744 4.320 -0.000 0.000 0.218 147 K C 0.395 176.941 176.600 -0.089 0.000 1.468 147 K CA 0.704 56.839 56.287 -0.253 0.000 1.002 147 K CB 1.735 33.852 32.500 -0.639 0.000 1.200 147 K HN 1.989 nan 8.250 nan 0.000 0.614 148 G N 0.802 109.610 108.800 0.013 0.000 2.633 148 G HA2 0.613 4.573 3.960 -0.000 0.000 0.299 148 G HA3 0.613 4.573 3.960 -0.000 0.000 0.299 148 G C -1.804 173.170 174.900 0.123 0.000 1.501 148 G CA -0.257 44.922 45.100 0.132 0.000 0.887 148 G HN 0.099 nan 8.290 nan 0.000 0.561 149 A N 1.112 123.986 122.820 0.090 0.000 2.524 149 A HA 1.035 5.355 4.320 -0.000 0.000 0.286 149 A C -0.554 177.060 177.584 0.050 0.000 1.203 149 A CA -0.697 51.384 52.037 0.072 0.000 0.736 149 A CB 2.421 21.444 19.000 0.039 0.000 1.322 149 A HN 1.282 nan 8.150 nan 0.000 0.424 150 K N -0.708 119.714 120.400 0.037 0.000 2.774 150 K HA 0.531 4.851 4.320 -0.000 0.000 0.283 150 K C -2.335 174.257 176.600 -0.013 0.000 1.050 150 K CA -0.433 55.831 56.287 -0.038 0.000 0.872 150 K CB 1.709 34.131 32.500 -0.130 0.000 1.434 150 K HN 0.823 nan 8.250 nan 0.000 0.372 151 V N 3.720 123.572 119.914 -0.103 0.000 3.120 151 V HA 0.610 4.730 4.120 -0.000 0.000 0.303 151 V C -0.816 175.193 176.094 -0.142 0.000 1.238 151 V CA -0.784 61.468 62.300 -0.079 0.000 1.008 151 V CB 2.123 33.910 31.823 -0.061 0.000 1.064 151 V HN 0.705 nan 8.190 nan 0.000 0.434 152 I N 1.781 122.294 120.570 -0.096 0.000 3.074 152 I HA 0.813 4.983 4.170 -0.000 0.000 0.310 152 I C -0.815 175.278 176.117 -0.040 0.000 1.153 152 I CA -0.786 60.463 61.300 -0.085 0.000 0.993 152 I CB 2.502 40.468 38.000 -0.056 0.000 1.237 152 I HN 0.379 nan 8.210 nan 0.000 0.443 153 V N 0.679 120.593 119.914 0.001 0.000 3.089 153 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 153 V C -0.283 175.843 176.094 0.053 0.000 1.433 153 V CA 0.093 62.401 62.300 0.014 0.000 1.025 153 V CB 1.618 33.453 31.823 0.019 0.000 1.077 153 V HN 1.007 nan 8.190 nan 0.000 0.478 154 S N -1.219 114.519 115.700 0.064 0.000 6.254 154 S HA 0.338 4.808 4.470 -0.000 0.000 0.122 154 S C 0.979 175.623 174.600 0.073 0.000 1.439 154 S CA 0.241 58.487 58.200 0.077 0.000 0.979 154 S CB -0.302 62.954 63.200 0.094 0.000 1.764 154 S HN 2.114 nan 8.310 nan 0.000 0.593 155 G N 3.069 111.921 108.800 0.086 0.000 2.754 155 G HA2 0.067 4.027 3.960 -0.000 0.000 0.228 155 G HA3 0.067 4.027 3.960 -0.000 0.000 0.228 155 G C -0.003 174.931 174.900 0.056 0.000 1.016 155 G CA 0.400 45.551 45.100 0.086 0.000 0.898 155 G HN 0.842 nan 8.290 nan 0.000 0.463 156 R N 0.483 120.985 120.500 0.003 0.000 3.757 156 R HA -0.168 4.172 4.340 -0.000 0.000 0.136 156 R C 0.514 176.694 176.300 -0.200 0.000 0.295 156 R CA 0.103 56.126 56.100 -0.128 0.000 0.703 156 R CB -1.155 29.005 30.300 -0.234 0.000 1.355 156 R HN 0.410 nan 8.270 nan 0.000 0.436 157 I N 1.473 121.992 120.570 -0.085 0.000 2.683 157 I HA -0.069 4.101 4.170 -0.000 0.000 0.286 157 I C 1.717 177.768 176.117 -0.111 0.000 1.175 157 I CA 1.315 62.589 61.300 -0.043 0.000 1.429 157 I CB 0.626 38.630 38.000 0.006 0.000 1.371 157 I HN 0.859 nan 8.210 nan 0.000 0.569 158 G N 4.465 113.236 108.800 -0.047 0.000 2.205 158 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.269 158 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.269 158 G C 1.027 175.800 174.900 -0.211 0.000 0.977 158 G CA 0.545 45.621 45.100 -0.040 0.000 0.652 158 G HN 1.612 nan 8.290 nan 0.000 0.539 159 G N -1.604 106.796 108.800 -0.666 0.000 2.176 159 G HA2 0.209 4.169 3.960 -0.000 0.000 0.232 159 G HA3 0.209 4.169 3.960 -0.000 0.000 0.232 159 G C 1.086 175.728 174.900 -0.430 0.000 0.986 159 G CA 1.091 45.647 45.100 -0.907 0.000 0.643 159 G HN 2.242 nan 8.290 nan 0.000 0.522 160 A N -0.026 122.630 122.820 -0.274 0.000 2.339 160 A HA 0.586 4.906 4.320 -0.000 0.000 0.272 160 A C 1.290 178.792 177.584 -0.137 0.000 1.182 160 A CA 1.568 53.515 52.037 -0.150 0.000 0.819 160 A CB 0.124 19.065 19.000 -0.098 0.000 1.115 160 A HN 0.657 nan 8.150 nan 0.000 0.512 161 E N -1.313 118.841 120.200 -0.077 0.000 2.075 161 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 161 E C 0.023 176.600 176.600 -0.037 0.000 0.950 161 E CA -0.110 56.259 56.400 -0.051 0.000 0.859 161 E CB -0.080 29.602 29.700 -0.029 0.000 0.846 161 E HN 0.618 nan 8.360 nan 0.000 0.467 162 Q N 1.782 121.566 119.800 -0.026 0.000 2.442 162 Q HA 0.145 4.485 4.340 -0.000 0.000 0.244 162 Q C -0.573 175.419 176.000 -0.013 0.000 1.302 162 Q CA 0.113 55.908 55.803 -0.013 0.000 0.889 162 Q CB 0.220 28.953 28.738 -0.009 0.000 1.578 162 Q HN 0.282 nan 8.270 nan 0.000 0.526 163 A N 3.890 126.705 122.820 -0.008 0.000 2.520 163 A HA 0.203 4.523 4.320 -0.000 0.000 0.235 163 A C 0.825 178.420 177.584 0.018 0.000 1.065 163 A CA 0.230 52.267 52.037 0.001 0.000 0.764 163 A CB 0.362 19.372 19.000 0.017 0.000 1.002 163 A HN 0.814 nan 8.150 nan 0.000 0.502 164 R N -0.216 120.300 120.500 0.027 0.000 3.416 164 R HA 0.843 5.183 4.340 -0.000 0.000 0.236 164 R C -1.287 175.053 176.300 0.066 0.000 1.576 164 R CA -0.639 55.487 56.100 0.043 0.000 1.011 164 R CB 0.889 31.211 30.300 0.037 0.000 1.670 164 R HN 0.428 nan 8.270 nan 0.000 0.519 165 T N 0.838 115.446 114.554 0.089 0.000 3.566 165 T HA 0.141 4.491 4.350 -0.000 0.000 0.330 165 T C -1.679 173.123 174.700 0.170 0.000 0.877 165 T CA -0.538 61.634 62.100 0.120 0.000 1.030 165 T CB 1.384 70.337 68.868 0.142 0.000 1.033 165 T HN 0.516 nan 8.240 nan 0.000 0.463 166 E N 1.710 121.993 120.200 0.139 0.000 2.331 166 E HA 0.463 4.813 4.350 -0.000 0.000 0.272 166 E C -0.564 176.171 176.600 0.225 0.000 1.036 166 E CA -0.280 56.225 56.400 0.174 0.000 0.864 166 E CB 0.619 30.386 29.700 0.112 0.000 1.035 166 E HN 0.477 nan 8.360 nan 0.000 0.408 167 W N 2.455 123.763 121.300 0.014 0.000 2.119 167 W HA 0.682 5.342 4.660 -0.000 0.000 0.530 167 W C -0.584 175.943 176.519 0.014 0.000 1.988 167 W CA 0.357 57.709 57.345 0.011 0.000 2.234 167 W CB 0.617 30.078 29.460 0.003 0.000 2.045 167 W HN 0.547 nan 8.180 nan 0.000 0.754 168 A N -0.025 122.924 122.820 0.215 0.000 0.909 168 A HA 0.509 4.829 4.320 -0.000 0.000 0.189 168 A C -0.715 176.888 177.584 0.031 0.000 0.906 168 A CA -0.216 51.890 52.037 0.115 0.000 0.541 168 A CB -0.810 18.210 19.000 0.032 0.000 0.393 168 A HN 1.079 nan 8.150 nan 0.000 0.323 169 A N 1.605 124.513 122.820 0.148 0.000 2.899 169 A HA 0.897 5.217 4.320 -0.000 0.000 0.209 169 A C 0.501 178.133 177.584 0.080 0.000 2.128 169 A CA 0.926 53.024 52.037 0.101 0.000 1.768 169 A CB -0.176 18.986 19.000 0.270 0.000 1.238 169 A HN 1.922 nan 8.150 nan 0.000 0.375 170 Q N -2.057 117.804 119.800 0.101 0.000 3.221 170 Q HA 0.155 4.495 4.340 -0.000 0.000 0.030 170 Q C 0.109 176.154 176.000 0.075 0.000 1.702 170 Q CA 0.540 56.389 55.803 0.077 0.000 0.246 170 Q CB -1.530 27.243 28.738 0.058 0.000 0.584 170 Q HN 2.683 nan 8.270 nan 0.000 0.322 171 G N 1.666 110.509 108.800 0.073 0.000 2.901 171 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.654 171 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.654 171 G C -0.487 174.490 174.900 0.129 0.000 1.550 171 G CA -0.058 45.093 45.100 0.085 0.000 0.978 171 G HN 0.589 nan 8.290 nan 0.000 0.566 172 R N -0.877 119.736 120.500 0.189 0.000 2.590 172 R HA 0.384 4.724 4.340 -0.000 0.000 0.274 172 R C -0.035 176.451 176.300 0.311 0.000 1.061 172 R CA -0.044 56.206 56.100 0.251 0.000 1.081 172 R CB 0.896 31.410 30.300 0.356 0.000 0.984 172 R HN 0.531 nan 8.270 nan 0.000 0.448 173 V N 3.798 123.790 119.914 0.130 0.000 2.703 173 V HA 0.112 4.232 4.120 -0.000 0.000 0.290 173 V C -2.138 173.921 176.094 -0.058 0.000 1.035 173 V CA -1.114 61.224 62.300 0.064 0.000 1.185 173 V CB 1.183 33.030 31.823 0.040 0.000 1.178 173 V HN 0.782 nan 8.190 nan 0.000 0.562 174 P HA 0.204 nan 4.420 nan 0.000 0.268 174 P C 0.899 178.141 177.300 -0.096 0.000 1.485 174 P CA 0.135 63.153 63.100 -0.138 0.000 1.102 174 P CB 0.960 32.538 31.700 -0.202 0.000 1.501 175 L N 1.673 122.878 121.223 -0.030 0.000 2.465 175 L HA -0.100 4.240 4.340 -0.000 0.000 0.224 175 L C 1.821 178.660 176.870 -0.053 0.000 1.145 175 L CA 0.989 55.816 54.840 -0.022 0.000 0.834 175 L CB -0.744 41.286 42.059 -0.048 0.000 0.944 175 L HN 0.411 nan 8.230 nan 0.000 0.451 176 H N -1.369 117.639 119.070 -0.103 0.000 2.465 176 H HA 0.006 4.562 4.556 -0.000 0.000 0.289 176 H C 1.058 176.395 175.328 0.015 0.000 1.022 176 H CA 0.403 56.393 56.048 -0.096 0.000 1.340 176 H CB 0.365 30.078 29.762 -0.081 0.000 1.437 176 H HN -0.032 nan 8.280 nan 0.000 0.539 177 T N 1.689 116.307 114.554 0.106 0.000 2.750 177 T HA 0.051 4.401 4.350 -0.000 0.000 0.286 177 T C -0.107 174.661 174.700 0.112 0.000 0.911 177 T CA -0.546 61.596 62.100 0.071 0.000 1.130 177 T CB -0.526 68.319 68.868 -0.038 0.000 0.873 177 T HN 0.096 nan 8.240 nan 0.000 0.536 178 L N 7.609 128.945 121.223 0.188 0.000 2.448 178 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 178 L C 0.720 177.587 176.870 -0.005 0.000 1.201 178 L CA 0.581 55.497 54.840 0.127 0.000 1.036 178 L CB -0.957 41.092 42.059 -0.015 0.000 1.325 178 L HN 0.803 nan 8.230 nan 0.000 0.441 179 R N 3.676 124.175 120.500 -0.002 0.000 2.011 179 R HA 0.025 4.365 4.340 -0.000 0.000 0.163 179 R C -0.927 175.376 176.300 0.004 0.000 0.942 179 R CA 0.769 56.866 56.100 -0.006 0.000 0.694 179 R CB -1.076 29.224 30.300 0.000 0.000 1.398 179 R HN 0.521 nan 8.270 nan 0.000 0.292 180 A N 0.690 123.508 122.820 -0.004 0.000 2.508 180 A HA 0.201 4.521 4.320 -0.000 0.000 0.250 180 A C 0.861 178.537 177.584 0.154 0.000 1.208 180 A CA 0.623 52.645 52.037 -0.025 0.000 0.960 180 A CB 0.126 18.954 19.000 -0.287 0.000 1.099 180 A HN 0.658 nan 8.150 nan 0.000 0.542 181 N N -0.850 117.913 118.700 0.105 0.000 2.765 181 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 181 N C -0.247 175.337 175.510 0.124 0.000 1.063 181 N CA 0.937 54.052 53.050 0.109 0.000 0.862 181 N CB -1.535 37.034 38.487 0.137 0.000 1.145 181 N HN 0.578 nan 8.380 nan 0.000 0.581 182 I N 0.735 121.382 120.570 0.130 0.000 2.906 182 I HA -0.135 4.035 4.170 -0.000 0.000 0.301 182 I C 0.595 176.766 176.117 0.090 0.000 1.221 182 I CA 0.678 62.061 61.300 0.137 0.000 1.435 182 I CB 0.060 38.132 38.000 0.119 0.000 1.345 182 I HN 0.228 nan 8.210 nan 0.000 0.558 183 D N 6.679 127.126 120.400 0.079 0.000 2.233 183 D HA 0.190 4.830 4.640 -0.000 0.000 0.240 183 D C -0.822 175.468 176.300 -0.018 0.000 1.074 183 D CA -0.261 53.760 54.000 0.034 0.000 0.838 183 D CB 0.797 41.608 40.800 0.018 0.000 1.124 183 D HN 0.271 nan 8.370 nan 0.000 0.475 184 Y N 2.220 122.400 120.300 -0.200 0.000 2.374 184 Y HA 0.594 5.144 4.550 -0.000 0.000 0.322 184 Y C 0.244 176.017 175.900 -0.211 0.000 1.275 184 Y CA -0.162 57.716 58.100 -0.369 0.000 1.307 184 Y CB 1.776 39.952 38.460 -0.472 0.000 1.282 184 Y HN 0.426 nan 8.280 nan 0.000 0.509 185 G N 4.477 112.776 108.800 -0.834 0.000 2.160 185 G HA2 0.305 4.265 3.960 -0.000 0.000 0.288 185 G HA3 0.305 4.265 3.960 -0.000 0.000 0.288 185 G C -2.170 172.371 174.900 -0.599 0.000 1.335 185 G CA -0.579 44.248 45.100 -0.455 0.000 1.249 185 G HN 0.572 nan 8.290 nan 0.000 0.614 186 F N 2.723 122.417 119.950 -0.426 0.000 2.378 186 F HA 0.810 5.337 4.527 -0.000 0.000 0.325 186 F C 0.198 175.923 175.800 -0.126 0.000 1.097 186 F CA -0.235 57.610 58.000 -0.258 0.000 1.079 186 F CB 1.862 40.888 39.000 0.043 0.000 1.240 186 F HN 0.707 nan 8.300 nan 0.000 0.519 187 A N 5.268 127.298 122.820 -1.316 0.000 2.465 187 A HA 0.518 4.838 4.320 -0.000 0.000 0.292 187 A C -2.276 174.757 177.584 -0.918 0.000 1.041 187 A CA -0.639 50.965 52.037 -0.723 0.000 0.718 187 A CB 1.269 20.011 19.000 -0.431 0.000 1.266 187 A HN 0.704 nan 8.150 nan 0.000 0.403 188 L N 3.350 124.397 121.223 -0.293 0.000 2.287 188 L HA 0.645 4.985 4.340 -0.000 0.000 0.280 188 L C 0.414 177.244 176.870 -0.068 0.000 1.055 188 L CA -0.054 54.759 54.840 -0.045 0.000 0.863 188 L CB 0.273 42.471 42.059 0.231 0.000 1.245 188 L HN 0.913 nan 8.230 nan 0.000 0.432 189 A N 6.668 129.434 122.820 -0.089 0.000 2.350 189 A HA 0.496 4.816 4.320 -0.000 0.000 0.293 189 A C 0.413 177.976 177.584 -0.035 0.000 1.231 189 A CA -0.397 51.603 52.037 -0.063 0.000 0.883 189 A CB 0.152 19.118 19.000 -0.057 0.000 1.133 189 A HN 0.797 nan 8.150 nan 0.000 0.533 190 R N 1.401 121.870 120.500 -0.051 0.000 2.543 190 R HA 0.751 5.091 4.340 -0.000 0.000 0.268 190 R C -0.296 175.928 176.300 -0.126 0.000 1.067 190 R CA -0.309 55.755 56.100 -0.060 0.000 1.142 190 R CB 1.095 31.363 30.300 -0.053 0.000 1.110 190 R HN 0.673 nan 8.270 nan 0.000 0.549 191 T N -1.283 113.161 114.554 -0.183 0.000 2.665 191 T HA 0.101 4.451 4.350 -0.000 0.000 0.303 191 T C 0.443 174.961 174.700 -0.304 0.000 1.334 191 T CA -0.623 61.255 62.100 -0.371 0.000 1.011 191 T CB 1.425 69.765 68.868 -0.880 0.000 1.573 191 T HN 0.741 nan 8.240 nan 0.000 0.492 192 T N -0.959 113.370 114.554 -0.374 0.000 3.107 192 T HA 0.091 4.441 4.350 -0.000 0.000 0.249 192 T C 1.094 175.770 174.700 -0.041 0.000 1.096 192 T CA 0.485 62.491 62.100 -0.157 0.000 1.012 192 T CB -0.419 68.395 68.868 -0.091 0.000 0.977 192 T HN 0.703 nan 8.240 nan 0.000 0.527 193 Y N -0.569 119.744 120.300 0.020 0.000 2.425 193 Y HA 0.723 5.273 4.550 -0.000 0.000 0.261 193 Y C 0.750 176.662 175.900 0.021 0.000 1.084 193 Y CA -1.107 57.005 58.100 0.020 0.000 1.248 193 Y CB 0.095 38.567 38.460 0.021 0.000 1.270 193 Y HN 0.330 nan 8.280 nan 0.000 0.524 194 G N 0.093 109.059 108.800 0.277 0.000 2.441 194 G HA2 0.457 4.417 3.960 -0.000 0.000 0.225 194 G HA3 0.457 4.417 3.960 -0.000 0.000 0.225 194 G C -2.097 172.874 174.900 0.118 0.000 1.200 194 G CA -0.114 45.124 45.100 0.230 0.000 0.947 194 G HN 0.085 nan 8.290 nan 0.000 0.484 195 V N 0.849 120.848 119.914 0.141 0.000 2.760 195 V HA 0.672 4.792 4.120 -0.000 0.000 0.309 195 V C -0.649 175.520 176.094 0.125 0.000 1.077 195 V CA -0.544 61.815 62.300 0.098 0.000 0.910 195 V CB 1.629 33.502 31.823 0.085 0.000 1.008 195 V HN 0.674 nan 8.190 nan 0.000 0.424 196 L N 3.692 124.975 121.223 0.100 0.000 2.381 196 L HA 0.749 5.089 4.340 -0.000 0.000 0.274 196 L C 0.665 177.560 176.870 0.042 0.000 0.988 196 L CA -0.519 54.377 54.840 0.092 0.000 0.824 196 L CB 1.853 43.970 42.059 0.097 0.000 1.263 196 L HN 0.755 nan 8.230 nan 0.000 0.410 197 G N 1.811 110.660 108.800 0.081 0.000 2.562 197 G HA2 0.536 4.496 3.960 -0.000 0.000 0.275 197 G HA3 0.536 4.496 3.960 -0.000 0.000 0.275 197 G C -0.604 174.177 174.900 -0.199 0.000 1.196 197 G CA -0.316 44.789 45.100 0.008 0.000 0.908 197 G HN 0.341 nan 8.290 nan 0.000 0.524 198 V N 1.243 120.819 119.914 -0.563 0.000 2.637 198 V HA 0.224 4.344 4.120 -0.000 0.000 0.274 198 V C -0.120 175.689 176.094 -0.475 0.000 1.004 198 V CA -0.852 61.208 62.300 -0.399 0.000 0.894 198 V CB 1.051 32.668 31.823 -0.343 0.000 1.046 198 V HN 0.789 nan 8.190 nan 0.000 0.467 199 K N 2.433 122.688 120.400 -0.243 0.000 2.127 199 K HA 0.921 5.241 4.320 -0.000 0.000 0.240 199 K C -0.063 176.336 176.600 -0.336 0.000 1.024 199 K CA -0.375 55.711 56.287 -0.334 0.000 0.918 199 K CB 1.645 34.123 32.500 -0.037 0.000 1.108 199 K HN 0.792 nan 8.250 nan 0.000 0.485 200 A N 1.554 124.035 122.820 -0.565 0.000 2.513 200 A HA 0.406 4.726 4.320 -0.000 0.000 0.285 200 A C -1.898 175.451 177.584 -0.391 0.000 1.047 200 A CA -0.786 51.068 52.037 -0.306 0.000 0.864 200 A CB 0.274 19.121 19.000 -0.254 0.000 1.373 200 A HN 0.524 nan 8.150 nan 0.000 0.403 201 Y N 0.968 121.193 120.300 -0.125 0.000 2.457 201 Y HA 0.795 5.345 4.550 -0.000 0.000 0.333 201 Y C 0.315 176.208 175.900 -0.012 0.000 1.119 201 Y CA -1.362 56.712 58.100 -0.044 0.000 1.143 201 Y CB 1.644 40.089 38.460 -0.026 0.000 1.230 201 Y HN 0.507 nan 8.280 nan 0.000 0.469 202 I N 3.459 124.127 120.570 0.163 0.000 2.586 202 I HA 0.099 4.269 4.170 -0.000 0.000 0.281 202 I C -1.376 174.872 176.117 0.218 0.000 1.145 202 I CA -0.563 60.822 61.300 0.142 0.000 1.073 202 I CB 1.182 39.220 38.000 0.062 0.000 1.238 202 I HN 0.352 nan 8.210 nan 0.000 0.461 203 F N 6.977 126.958 119.950 0.053 0.000 2.471 203 F HA 0.383 4.910 4.527 -0.000 0.000 0.365 203 F C 0.219 176.036 175.800 0.029 0.000 1.095 203 F CA -0.334 57.693 58.000 0.045 0.000 1.174 203 F CB 0.720 39.747 39.000 0.045 0.000 1.105 203 F HN 0.400 nan 8.300 nan 0.000 0.535 204 L N 4.876 126.217 121.223 0.196 0.000 2.575 204 L HA 0.440 4.780 4.340 -0.000 0.000 0.228 204 L C 0.960 177.728 176.870 -0.170 0.000 1.075 204 L CA 0.347 55.156 54.840 -0.051 0.000 0.867 204 L CB -0.098 41.977 42.059 0.027 0.000 1.097 204 L HN 0.769 nan 8.230 nan 0.000 0.485 205 G N -0.117 108.647 108.800 -0.060 0.000 2.377 205 G HA2 0.316 4.276 3.960 -0.000 0.000 0.297 205 G HA3 0.316 4.276 3.960 -0.000 0.000 0.297 205 G C -2.029 173.079 174.900 0.347 0.000 1.547 205 G CA -0.496 44.591 45.100 -0.021 0.000 0.833 205 G HN -0.108 nan 8.290 nan 0.000 0.583 206 E N -0.904 119.457 120.200 0.269 0.000 2.355 206 E HA 0.679 5.029 4.350 -0.000 0.000 0.261 206 E C 0.059 176.740 176.600 0.134 0.000 0.943 206 E CA -0.500 56.065 56.400 0.274 0.000 0.806 206 E CB 2.209 32.115 29.700 0.343 0.000 1.286 206 E HN 1.284 nan 8.360 nan 0.000 0.424 207 V N -0.693 119.282 119.914 0.100 0.000 6.358 207 V HA -0.188 3.932 4.120 -0.000 0.000 0.310 207 V C -0.039 176.084 176.094 0.049 0.000 0.525 207 V CA 1.445 63.782 62.300 0.062 0.000 0.682 207 V CB -3.058 28.797 31.823 0.054 0.000 0.430 207 V HN 0.749 nan 8.190 nan 0.000 0.720 208 I N 0.000 120.597 120.570 0.045 0.000 2.984 208 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494