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 1hnz_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 0.000 174.884 174.900 -0.026 0.000 0.946 2 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 3 N N 1.036 119.716 118.700 -0.032 0.000 3.278 3 N HA 0.683 5.423 4.740 -0.000 0.000 0.307 3 N C -0.876 174.592 175.510 -0.071 0.000 1.551 3 N CA -1.285 51.736 53.050 -0.048 0.000 0.794 3 N CB 1.233 39.699 38.487 -0.034 0.000 1.770 3 N HN 0.652 nan 8.380 nan 0.000 0.612 4 K N -0.403 119.935 120.400 -0.103 0.000 7.426 4 K HA -0.213 4.107 4.320 -0.000 0.000 0.614 4 K C -0.580 175.918 176.600 -0.171 0.000 2.587 4 K CA 0.453 56.645 56.287 -0.158 0.000 1.979 4 K CB -1.307 31.116 32.500 -0.128 0.000 1.957 4 K HN 0.499 nan 8.250 nan 0.000 0.290 5 I N -1.223 119.200 120.570 -0.246 0.000 3.156 5 I HA 0.241 4.411 4.170 -0.000 0.000 0.306 5 I C 0.788 176.789 176.117 -0.194 0.000 1.048 5 I CA -0.628 60.549 61.300 -0.205 0.000 1.207 5 I CB 0.075 37.926 38.000 -0.249 0.000 1.456 5 I HN 0.612 nan 8.210 nan 0.000 0.616 6 H N 4.212 123.135 119.070 -0.245 0.000 3.086 6 H HA 0.217 4.773 4.556 -0.000 0.000 0.265 6 H C -1.727 173.456 175.328 -0.241 0.000 1.092 6 H CA -1.377 54.463 56.048 -0.347 0.000 1.487 6 H CB 0.540 30.143 29.762 -0.265 0.000 1.514 6 H HN 0.406 nan 8.280 nan 0.000 0.497 7 P HA -0.237 nan 4.420 nan 0.000 0.220 7 P C 0.812 178.098 177.300 -0.023 0.000 1.142 7 P CA 1.402 64.414 63.100 -0.147 0.000 0.801 7 P CB 0.379 31.989 31.700 -0.149 0.000 0.764 8 I N -0.584 119.960 120.570 -0.044 0.000 2.726 8 I HA 0.051 4.221 4.170 -0.000 0.000 0.243 8 I C 2.737 178.892 176.117 0.063 0.000 1.082 8 I CA 1.061 62.410 61.300 0.081 0.000 1.447 8 I CB -1.324 36.799 38.000 0.205 0.000 1.250 8 I HN -0.108 nan 8.210 nan 0.000 0.453 9 G N 0.795 109.684 108.800 0.148 0.000 2.568 9 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 9 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 9 G C 1.495 176.411 174.900 0.027 0.000 1.104 9 G CA 0.631 45.718 45.100 -0.022 0.000 0.738 9 G HN 0.290 nan 8.290 nan 0.000 0.574 10 F N 1.001 120.898 119.950 -0.088 0.000 2.219 10 F HA 0.251 4.778 4.527 -0.000 0.000 0.294 10 F C 2.461 178.203 175.800 -0.096 0.000 1.086 10 F CA 0.470 58.414 58.000 -0.092 0.000 1.330 10 F CB 0.018 38.962 39.000 -0.093 0.000 1.047 10 F HN 0.028 nan 8.300 nan 0.000 0.495 11 R N 0.168 120.532 120.500 -0.227 0.000 2.310 11 R HA 0.151 4.491 4.340 -0.000 0.000 0.202 11 R C 2.049 178.184 176.300 -0.276 0.000 0.933 11 R CA 0.043 55.952 56.100 -0.318 0.000 1.054 11 R CB -0.241 29.956 30.300 -0.172 0.000 0.985 11 R HN 0.325 nan 8.270 nan 0.000 0.489 12 L N 0.027 121.058 121.223 -0.319 0.000 2.270 12 L HA -0.218 4.122 4.340 -0.000 0.000 0.217 12 L C 2.181 178.774 176.870 -0.462 0.000 1.107 12 L CA 1.525 56.045 54.840 -0.533 0.000 0.772 12 L CB -0.542 41.049 42.059 -0.781 0.000 0.902 12 L HN 0.423 nan 8.230 nan 0.000 0.439 13 G N -0.346 108.312 108.800 -0.236 0.000 2.395 13 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.214 13 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.214 13 G C 1.061 175.935 174.900 -0.043 0.000 1.177 13 G CA 0.229 45.292 45.100 -0.061 0.000 0.794 13 G HN 0.067 nan 8.290 nan 0.000 0.532 14 I N 0.406 120.914 120.570 -0.103 0.000 4.393 14 I HA 0.178 4.348 4.170 -0.000 0.000 0.229 14 I C 1.445 177.517 176.117 -0.075 0.000 1.468 14 I CA 0.091 61.349 61.300 -0.068 0.000 1.183 14 I CB -1.033 36.919 38.000 -0.081 0.000 1.583 14 I HN 0.174 nan 8.210 nan 0.000 0.614 15 T N 1.188 115.712 114.554 -0.051 0.000 2.465 15 T HA -0.126 4.224 4.350 -0.000 0.000 0.243 15 T C 0.219 174.889 174.700 -0.050 0.000 1.254 15 T CA 0.517 62.596 62.100 -0.034 0.000 3.944 15 T CB -0.989 67.872 68.868 -0.012 0.000 0.544 15 T HN 0.692 nan 8.240 nan 0.000 0.197 16 R N 0.738 121.202 120.500 -0.061 0.000 6.104 16 R HA 0.103 4.443 4.340 -0.000 0.000 0.281 16 R C -1.977 174.242 176.300 -0.134 0.000 0.830 16 R CA -0.266 55.781 56.100 -0.087 0.000 1.582 16 R CB 0.053 30.284 30.300 -0.115 0.000 1.270 16 R HN 0.490 nan 8.270 nan 0.000 0.726 17 D N 3.134 123.514 120.400 -0.034 0.000 2.277 17 D HA 0.287 4.927 4.640 -0.000 0.000 0.250 17 D C 0.497 176.843 176.300 0.077 0.000 1.032 17 D CA -0.218 53.840 54.000 0.097 0.000 0.947 17 D CB 0.762 41.682 40.800 0.200 0.000 1.159 17 D HN 0.234 nan 8.370 nan 0.000 0.460 18 W N 0.322 121.612 121.300 -0.016 0.000 2.005 18 W HA -0.024 4.636 4.660 0.000 0.000 0.358 18 W C 1.310 177.828 176.519 -0.001 0.000 1.343 18 W CA -0.154 57.179 57.345 -0.021 0.000 1.355 18 W CB 0.391 29.816 29.460 -0.058 0.000 1.263 18 W HN 0.432 nan 8.180 nan 0.000 0.643 19 E N -0.179 120.165 120.200 0.240 0.000 2.481 19 E HA 0.050 4.400 4.350 -0.000 0.000 0.198 19 E C -0.273 176.450 176.600 0.204 0.000 1.027 19 E CA 0.250 56.751 56.400 0.169 0.000 0.900 19 E CB 0.637 30.410 29.700 0.121 0.000 0.993 19 E HN 0.061 nan 8.360 nan 0.000 0.482 20 S N 0.475 116.307 115.700 0.219 0.000 2.614 20 S HA 0.384 4.854 4.470 -0.000 0.000 0.288 20 S C -0.846 173.718 174.600 -0.060 0.000 1.137 20 S CA -0.846 57.479 58.200 0.208 0.000 0.992 20 S CB 1.053 64.434 63.200 0.301 0.000 1.026 20 S HN 0.113 nan 8.310 nan 0.000 0.486 21 R N 2.956 123.466 120.500 0.016 0.000 2.547 21 R HA 0.413 4.753 4.340 -0.000 0.000 0.280 21 R C -1.308 174.995 176.300 0.005 0.000 1.630 21 R CA -0.701 55.317 56.100 -0.136 0.000 1.470 21 R CB 0.650 30.947 30.300 -0.005 0.000 1.178 21 R HN 0.701 nan 8.270 nan 0.000 0.591 22 W N 1.688 122.938 121.300 -0.083 0.000 3.439 22 W HA 0.287 4.947 4.660 -0.000 0.000 0.323 22 W C -1.588 174.908 176.519 -0.038 0.000 1.174 22 W CA -1.704 55.615 57.345 -0.044 0.000 1.224 22 W CB -0.033 29.394 29.460 -0.055 0.000 1.348 22 W HN 0.245 nan 8.180 nan 0.000 0.498 23 Y N 2.702 123.081 120.300 0.133 0.000 2.299 23 Y HA 0.517 5.067 4.550 -0.000 0.000 0.335 23 Y C 0.398 176.445 175.900 0.244 0.000 1.287 23 Y CA 1.907 60.064 58.100 0.094 0.000 1.424 23 Y CB 1.060 39.555 38.460 0.059 0.000 1.326 23 Y HN 0.808 nan 8.280 nan 0.000 0.567 24 A N 1.404 124.196 122.820 -0.047 0.000 5.060 24 A HA 0.564 4.884 4.320 -0.000 0.000 0.103 24 A C 0.045 177.675 177.584 0.077 0.000 1.202 24 A CA -0.040 52.140 52.037 0.238 0.000 1.687 24 A CB -0.761 18.443 19.000 0.339 0.000 2.245 24 A HN 2.106 nan 8.150 nan 0.000 1.033 25 G N -1.828 107.153 108.800 0.302 0.000 2.549 25 G HA2 0.395 4.355 3.960 -0.000 0.000 0.404 25 G HA3 0.395 4.355 3.960 -0.000 0.000 0.404 25 G C 0.400 175.392 174.900 0.153 0.000 1.292 25 G CA 0.628 45.876 45.100 0.247 0.000 0.935 25 G HN 2.250 nan 8.290 nan 0.000 0.512 26 K N -1.464 118.978 120.400 0.070 0.000 11.017 26 K HA -0.305 4.015 4.320 -0.000 0.000 0.514 26 K C 1.586 178.228 176.600 0.070 0.000 0.416 26 K CA 2.525 58.845 56.287 0.055 0.000 1.853 26 K CB -1.598 30.946 32.500 0.074 0.000 0.797 26 K HN 0.912 nan 8.250 nan 0.000 1.242 27 K N 1.589 122.052 120.400 0.105 0.000 2.373 27 K HA 0.213 4.533 4.320 -0.000 0.000 0.200 27 K C 2.071 178.793 176.600 0.202 0.000 1.054 27 K CA 0.219 56.581 56.287 0.125 0.000 1.065 27 K CB 0.633 33.204 32.500 0.119 0.000 0.886 27 K HN 0.392 nan 8.250 nan 0.000 0.546 28 Q N -0.363 119.555 119.800 0.197 0.000 2.385 28 Q HA 0.054 4.394 4.340 -0.000 0.000 0.195 28 Q C 1.172 177.304 176.000 0.219 0.000 0.977 28 Q CA 0.159 56.100 55.803 0.231 0.000 0.856 28 Q CB -0.316 28.532 28.738 0.184 0.000 0.986 28 Q HN 0.117 nan 8.270 nan 0.000 0.558 29 Y N 2.629 123.007 120.300 0.130 0.000 2.284 29 Y HA -0.449 4.101 4.550 -0.000 0.000 0.247 29 Y C 2.487 178.463 175.900 0.126 0.000 1.337 29 Y CA 2.891 61.095 58.100 0.173 0.000 1.027 29 Y CB -0.141 38.352 38.460 0.055 0.000 0.826 29 Y HN 0.166 nan 8.280 nan 0.000 0.526 30 R N -1.327 119.302 120.500 0.214 0.000 2.152 30 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 30 R C 1.721 177.997 176.300 -0.040 0.000 1.117 30 R CA 1.843 57.971 56.100 0.047 0.000 0.981 30 R CB -0.762 29.467 30.300 -0.120 0.000 0.870 30 R HN 0.463 nan 8.270 nan 0.000 0.451 31 H N 0.831 119.949 119.070 0.080 0.000 2.329 31 H HA 0.034 4.590 4.556 -0.000 0.000 0.306 31 H C 2.154 177.460 175.328 -0.037 0.000 1.062 31 H CA 1.234 57.294 56.048 0.019 0.000 1.364 31 H CB -0.261 29.505 29.762 0.006 0.000 1.409 31 H HN 0.156 nan 8.280 nan 0.000 0.519 32 L N 0.885 122.136 121.223 0.046 0.000 2.127 32 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 32 L C 2.421 179.124 176.870 -0.278 0.000 1.089 32 L CA 0.733 55.435 54.840 -0.230 0.000 0.757 32 L CB -0.156 41.667 42.059 -0.393 0.000 0.899 32 L HN 0.173 nan 8.230 nan 0.000 0.434 33 L N -0.994 120.238 121.223 0.016 0.000 2.095 33 L HA -0.192 4.148 4.340 -0.000 0.000 0.204 33 L C 2.403 179.335 176.870 0.104 0.000 1.080 33 L CA 1.026 55.980 54.840 0.190 0.000 0.759 33 L CB -0.095 42.130 42.059 0.276 0.000 0.914 33 L HN 0.280 nan 8.230 nan 0.000 0.439 34 L N 0.169 121.437 121.223 0.075 0.000 2.042 34 L HA -0.306 4.034 4.340 -0.000 0.000 0.210 34 L C 2.465 179.353 176.870 0.031 0.000 1.076 34 L CA 1.965 56.840 54.840 0.059 0.000 0.749 34 L CB -0.222 41.876 42.059 0.064 0.000 0.893 34 L HN 0.456 nan 8.230 nan 0.000 0.432 35 E N -0.035 120.161 120.200 -0.007 0.000 2.033 35 E HA -0.310 4.040 4.350 -0.000 0.000 0.199 35 E C 1.691 178.270 176.600 -0.034 0.000 1.011 35 E CA 2.041 58.416 56.400 -0.042 0.000 0.815 35 E CB -0.029 29.607 29.700 -0.107 0.000 0.755 35 E HN 0.489 nan 8.360 nan 0.000 0.451 36 D N -0.090 120.286 120.400 -0.040 0.000 2.172 36 D HA -0.198 4.442 4.640 -0.000 0.000 0.196 36 D C 1.995 178.326 176.300 0.051 0.000 0.999 36 D CA 1.108 55.119 54.000 0.019 0.000 0.856 36 D CB -0.250 40.625 40.800 0.124 0.000 0.934 36 D HN 0.163 nan 8.370 nan 0.000 0.453 37 Q N 0.006 119.840 119.800 0.056 0.000 2.049 37 Q HA 0.022 4.362 4.340 -0.000 0.000 0.198 37 Q C 2.122 178.143 176.000 0.034 0.000 0.971 37 Q CA 0.997 56.833 55.803 0.054 0.000 0.833 37 Q CB -0.044 28.729 28.738 0.057 0.000 0.896 37 Q HN 0.133 nan 8.270 nan 0.000 0.434 38 R N 0.144 120.658 120.500 0.023 0.000 2.096 38 R HA -0.152 4.189 4.340 -0.000 0.000 0.240 38 R C 2.312 178.619 176.300 0.011 0.000 1.139 38 R CA 1.353 57.461 56.100 0.013 0.000 0.952 38 R CB -1.001 29.301 30.300 0.004 0.000 0.854 38 R HN 0.368 nan 8.270 nan 0.000 0.436 39 I N 0.708 121.283 120.570 0.008 0.000 2.039 39 I HA -0.346 3.824 4.170 -0.000 0.000 0.233 39 I C 2.629 178.760 176.117 0.023 0.000 1.040 39 I CA 1.576 62.882 61.300 0.010 0.000 1.308 39 I CB -0.452 37.552 38.000 0.007 0.000 1.035 39 I HN 0.164 nan 8.210 nan 0.000 0.392 40 R N 0.792 121.314 120.500 0.036 0.000 2.154 40 R HA -0.179 4.161 4.340 -0.000 0.000 0.248 40 R C 2.318 178.637 176.300 0.032 0.000 1.155 40 R CA 1.398 57.523 56.100 0.043 0.000 0.979 40 R CB -0.910 29.423 30.300 0.055 0.000 0.869 40 R HN 0.594 nan 8.270 nan 0.000 0.452 41 G N 1.427 110.243 108.800 0.026 0.000 2.514 41 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 41 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 41 G C 1.443 176.350 174.900 0.013 0.000 1.198 41 G CA 0.585 45.696 45.100 0.017 0.000 0.780 41 G HN 0.157 nan 8.290 nan 0.000 0.565 42 L N 0.138 121.369 121.223 0.013 0.000 2.027 42 L HA -0.014 4.325 4.340 -0.000 0.000 0.206 42 L C 3.011 179.892 176.870 0.019 0.000 1.074 42 L CA 0.590 55.437 54.840 0.012 0.000 0.745 42 L CB -0.384 41.681 42.059 0.010 0.000 0.898 42 L HN 0.206 nan 8.230 nan 0.000 0.433 43 L N -0.573 120.665 121.223 0.025 0.000 1.989 43 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 43 L C 2.449 179.344 176.870 0.042 0.000 1.071 43 L CA 1.715 56.576 54.840 0.034 0.000 0.749 43 L CB -0.985 41.098 42.059 0.040 0.000 0.890 43 L HN 0.359 nan 8.230 nan 0.000 0.431 44 E N 0.041 120.263 120.200 0.036 0.000 2.118 44 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 44 E C 2.248 178.855 176.600 0.012 0.000 0.992 44 E CA 0.858 57.276 56.400 0.030 0.000 0.804 44 E CB 0.020 29.729 29.700 0.015 0.000 0.741 44 E HN 0.273 nan 8.360 nan 0.000 0.458 45 K N 0.522 120.924 120.400 0.003 0.000 2.155 45 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 45 K C 1.804 178.420 176.600 0.025 0.000 1.052 45 K CA 0.949 57.230 56.287 -0.010 0.000 0.948 45 K CB 0.197 32.692 32.500 -0.008 0.000 0.728 45 K HN 0.128 nan 8.250 nan 0.000 0.448 46 E N 0.473 120.699 120.200 0.043 0.000 2.045 46 E HA -0.017 4.333 4.350 -0.000 0.000 0.195 46 E C 1.628 178.280 176.600 0.087 0.000 0.953 46 E CA 0.212 56.645 56.400 0.055 0.000 0.859 46 E CB -0.585 29.136 29.700 0.036 0.000 0.854 46 E HN 0.011 nan 8.360 nan 0.000 0.471 47 L N 2.360 123.627 121.223 0.074 0.000 3.125 47 L HA -0.155 4.185 4.340 -0.000 0.000 0.262 47 L C 1.727 178.669 176.870 0.119 0.000 1.168 47 L CA 0.646 55.531 54.840 0.074 0.000 0.872 47 L CB -1.631 40.462 42.059 0.057 0.000 1.136 47 L HN 0.172 nan 8.230 nan 0.000 0.455 48 Y N 1.254 121.548 120.300 -0.010 0.000 2.089 48 Y HA -0.302 4.248 4.550 -0.000 0.000 0.282 48 Y C 2.694 178.581 175.900 -0.021 0.000 1.139 48 Y CA 1.376 59.465 58.100 -0.018 0.000 1.123 48 Y CB -0.638 37.809 38.460 -0.022 0.000 0.980 48 Y HN 0.421 nan 8.280 nan 0.000 0.493 49 S N -0.065 115.540 115.700 -0.158 0.000 2.571 49 S HA -0.056 4.414 4.470 -0.000 0.000 0.245 49 S C 1.758 176.261 174.600 -0.162 0.000 0.976 49 S CA 0.729 58.782 58.200 -0.245 0.000 0.954 49 S CB -0.776 62.352 63.200 -0.120 0.000 0.756 49 S HN 0.500 nan 8.310 nan 0.000 0.535 50 A N 0.747 123.509 122.820 -0.097 0.000 2.197 50 A HA 0.630 4.950 4.320 -0.000 0.000 0.210 50 A C 1.389 178.938 177.584 -0.058 0.000 1.180 50 A CA 0.264 52.266 52.037 -0.059 0.000 0.846 50 A CB -0.436 18.553 19.000 -0.019 0.000 0.884 50 A HN 1.610 nan 8.150 nan 0.000 0.487 51 G N 0.778 109.536 108.800 -0.069 0.000 2.871 51 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.262 51 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.262 51 G C -0.102 174.811 174.900 0.021 0.000 1.126 51 G CA -0.208 44.867 45.100 -0.042 0.000 1.130 51 G HN 1.375 nan 8.290 nan 0.000 0.549 52 L N -1.054 120.208 121.223 0.066 0.000 2.540 52 L HA 0.607 4.947 4.340 -0.000 0.000 0.276 52 L C 1.100 178.009 176.870 0.065 0.000 1.212 52 L CA 0.445 55.332 54.840 0.079 0.000 0.893 52 L CB 0.836 42.955 42.059 0.101 0.000 1.138 52 L HN 0.604 nan 8.230 nan 0.000 0.491 53 A N 3.856 126.718 122.820 0.069 0.000 2.009 53 A HA 0.336 4.656 4.320 -0.000 0.000 0.197 53 A C 0.838 178.438 177.584 0.027 0.000 1.471 53 A CA -0.059 52.004 52.037 0.043 0.000 0.973 53 A CB 0.445 19.471 19.000 0.043 0.000 1.020 53 A HN 0.815 nan 8.150 nan 0.000 0.476 54 R N -0.273 120.260 120.500 0.055 0.000 2.868 54 R HA 0.376 4.716 4.340 -0.000 0.000 0.262 54 R C -2.357 174.014 176.300 0.117 0.000 1.163 54 R CA -0.238 55.875 56.100 0.021 0.000 1.105 54 R CB 1.458 31.679 30.300 -0.133 0.000 1.270 54 R HN 0.020 nan 8.270 nan 0.000 0.437 55 V N 4.473 124.453 119.914 0.111 0.000 2.247 55 V HA 0.175 4.295 4.120 -0.000 0.000 0.262 55 V C -0.251 175.929 176.094 0.143 0.000 1.096 55 V CA -0.595 61.788 62.300 0.139 0.000 0.895 55 V CB 0.724 32.608 31.823 0.101 0.000 1.141 55 V HN 0.680 nan 8.190 nan 0.000 0.478 56 D N 3.719 124.229 120.400 0.184 0.000 2.362 56 D HA 0.424 5.064 4.640 -0.000 0.000 0.238 56 D C -0.074 176.320 176.300 0.156 0.000 1.212 56 D CA 0.435 54.538 54.000 0.172 0.000 0.902 56 D CB 0.902 41.826 40.800 0.207 0.000 1.180 56 D HN 0.366 nan 8.370 nan 0.000 0.445 57 I N 0.897 121.574 120.570 0.178 0.000 2.608 57 I HA 0.093 4.263 4.170 -0.000 0.000 0.280 57 I C -0.545 175.715 176.117 0.239 0.000 1.186 57 I CA -0.415 60.986 61.300 0.168 0.000 1.081 57 I CB 1.154 39.254 38.000 0.167 0.000 1.272 57 I HN 0.208 nan 8.210 nan 0.000 0.460 58 E N 5.723 126.021 120.200 0.163 0.000 2.232 58 E HA 0.724 5.074 4.350 -0.000 0.000 0.265 58 E C -0.709 175.947 176.600 0.093 0.000 1.001 58 E CA -0.931 55.579 56.400 0.184 0.000 0.870 58 E CB 2.218 31.994 29.700 0.126 0.000 1.175 58 E HN 0.401 nan 8.360 nan 0.000 0.407 59 R N -0.260 120.309 120.500 0.115 0.000 2.692 59 R HA 0.625 4.965 4.340 -0.000 0.000 0.269 59 R C -1.334 175.005 176.300 0.065 0.000 1.030 59 R CA -0.702 55.408 56.100 0.017 0.000 0.882 59 R CB 1.941 32.153 30.300 -0.148 0.000 1.250 59 R HN 0.544 nan 8.270 nan 0.000 0.465 60 A N 0.772 123.606 122.820 0.022 0.000 2.639 60 A HA 0.564 4.884 4.320 -0.000 0.000 0.221 60 A C -0.622 176.966 177.584 0.007 0.000 0.879 60 A CA 0.407 52.462 52.037 0.030 0.000 1.189 60 A CB 0.542 19.558 19.000 0.026 0.000 1.231 60 A HN 1.391 nan 8.150 nan 0.000 0.457 61 A N 0.514 123.327 122.820 -0.010 0.000 2.427 61 A HA 0.295 4.615 4.320 -0.000 0.000 0.680 61 A C 0.138 177.701 177.584 -0.035 0.000 0.175 61 A CA 0.084 52.108 52.037 -0.021 0.000 0.091 61 A CB -1.829 17.166 19.000 -0.009 0.000 3.937 61 A HN 1.311 nan 8.150 nan 0.000 0.543 62 D N 0.434 120.801 120.400 -0.055 0.000 2.737 62 D HA -0.181 4.459 4.640 -0.000 0.000 0.233 62 D C -0.088 176.183 176.300 -0.049 0.000 1.155 62 D CA 1.856 55.822 54.000 -0.056 0.000 0.667 62 D CB -0.917 39.857 40.800 -0.043 0.000 1.060 62 D HN 0.759 nan 8.370 nan 0.000 0.427 63 N N 0.057 118.725 118.700 -0.054 0.000 2.976 63 N HA 0.108 4.848 4.740 -0.000 0.000 0.220 63 N C -0.231 175.251 175.510 -0.046 0.000 1.428 63 N CA -0.218 52.807 53.050 -0.041 0.000 0.748 63 N CB 1.434 39.906 38.487 -0.025 0.000 1.484 63 N HN -0.150 nan 8.380 nan 0.000 0.578 64 V N 0.556 120.433 119.914 -0.062 0.000 3.003 64 V HA 0.406 4.526 4.120 -0.000 0.000 0.305 64 V C 1.547 177.624 176.094 -0.027 0.000 1.078 64 V CA -0.035 62.225 62.300 -0.067 0.000 1.083 64 V CB 1.294 33.062 31.823 -0.092 0.000 1.039 64 V HN 0.575 nan 8.190 nan 0.000 0.481 65 A N 1.771 124.588 122.820 -0.005 0.000 1.884 65 A HA 0.334 4.654 4.320 -0.000 0.000 0.212 65 A C 0.906 178.502 177.584 0.021 0.000 1.265 65 A CA 0.776 52.824 52.037 0.019 0.000 0.626 65 A CB -0.286 18.744 19.000 0.050 0.000 0.943 65 A HN 1.410 nan 8.150 nan 0.000 0.466 66 V N 1.356 121.292 119.914 0.037 0.000 5.842 66 V HA -0.174 3.946 4.120 -0.000 0.000 0.251 66 V C 0.226 176.344 176.094 0.040 0.000 0.667 66 V CA 1.056 63.382 62.300 0.042 0.000 0.844 66 V CB -2.568 29.267 31.823 0.020 0.000 0.924 66 V HN 0.571 nan 8.190 nan 0.000 0.443 67 T N 2.764 117.358 114.554 0.066 0.000 3.285 67 T HA 0.312 4.662 4.350 -0.000 0.000 0.232 67 T C 0.497 175.207 174.700 0.017 0.000 0.973 67 T CA -0.248 61.868 62.100 0.027 0.000 1.023 67 T CB 0.262 69.165 68.868 0.059 0.000 1.158 67 T HN 0.517 nan 8.240 nan 0.000 0.590 68 V N 3.509 123.447 119.914 0.040 0.000 2.742 68 V HA -0.114 4.006 4.120 -0.000 0.000 0.302 68 V C 0.747 176.838 176.094 -0.005 0.000 1.133 68 V CA 0.520 62.864 62.300 0.072 0.000 1.284 68 V CB -0.477 31.370 31.823 0.040 0.000 0.850 68 V HN 0.652 nan 8.190 nan 0.000 0.494 69 H N 3.638 122.723 119.070 0.026 0.000 2.488 69 H HA 0.630 5.186 4.556 -0.000 0.000 0.322 69 H C -0.488 174.849 175.328 0.015 0.000 1.078 69 H CA -0.592 55.468 56.048 0.020 0.000 1.260 69 H CB 1.879 31.654 29.762 0.022 0.000 1.425 69 H HN 0.468 nan 8.280 nan 0.000 0.471 70 V N 1.096 121.060 119.914 0.083 0.000 3.078 70 V HA 0.304 4.424 4.120 -0.000 0.000 0.311 70 V C 0.755 176.866 176.094 0.029 0.000 1.138 70 V CA -0.646 61.683 62.300 0.048 0.000 1.007 70 V CB 1.771 33.606 31.823 0.020 0.000 1.045 70 V HN 0.881 nan 8.190 nan 0.000 0.432 71 A N 1.431 124.258 122.820 0.012 0.000 2.030 71 A HA 0.205 4.525 4.320 -0.000 0.000 0.215 71 A C 1.009 178.586 177.584 -0.012 0.000 1.164 71 A CA 0.759 52.796 52.037 -0.001 0.000 0.697 71 A CB 0.034 19.026 19.000 -0.013 0.000 0.827 71 A HN 0.716 nan 8.150 nan 0.000 0.457 72 K N 0.295 120.684 120.400 -0.018 0.000 2.762 72 K HA 0.213 4.533 4.320 -0.000 0.000 0.180 72 K C -2.288 174.301 176.600 -0.019 0.000 1.067 72 K CA -1.595 54.678 56.287 -0.023 0.000 0.973 72 K CB 1.473 33.951 32.500 -0.037 0.000 1.290 72 K HN 0.159 nan 8.250 nan 0.000 0.604 73 P HA -0.203 nan 4.420 nan 0.000 0.222 73 P C 1.242 178.533 177.300 -0.015 0.000 1.142 73 P CA 1.097 64.188 63.100 -0.015 0.000 0.788 73 P CB 0.341 32.031 31.700 -0.018 0.000 0.767 74 G N 1.118 109.908 108.800 -0.016 0.000 2.480 74 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 74 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 74 G C 1.671 176.562 174.900 -0.014 0.000 1.200 74 G CA 1.437 46.528 45.100 -0.015 0.000 0.782 74 G HN 0.210 nan 8.290 nan 0.000 0.554 75 V N 0.663 120.566 119.914 -0.017 0.000 2.453 75 V HA -0.198 3.922 4.120 -0.000 0.000 0.252 75 V C 2.882 178.971 176.094 -0.008 0.000 1.068 75 V CA 1.507 63.798 62.300 -0.015 0.000 1.070 75 V CB -0.897 30.913 31.823 -0.023 0.000 0.664 75 V HN 0.232 nan 8.190 nan 0.000 0.461 76 V N -0.101 119.808 119.914 -0.008 0.000 2.221 76 V HA -0.205 3.915 4.120 -0.000 0.000 0.240 76 V C 2.354 178.444 176.094 -0.005 0.000 1.041 76 V CA 1.985 64.282 62.300 -0.004 0.000 0.991 76 V CB -0.551 31.268 31.823 -0.006 0.000 0.634 76 V HN 0.311 nan 8.190 nan 0.000 0.450 77 I N 0.146 120.711 120.570 -0.009 0.000 2.044 77 I HA -0.058 4.112 4.170 -0.000 0.000 0.234 77 I C 1.318 177.430 176.117 -0.007 0.000 1.031 77 I CA 2.372 63.666 61.300 -0.009 0.000 1.305 77 I CB -1.919 36.075 38.000 -0.011 0.000 1.026 77 I HN 0.635 nan 8.210 nan 0.000 0.392 78 G N 0.258 109.053 108.800 -0.008 0.000 2.373 78 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.634 78 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.634 78 G C -0.143 174.753 174.900 -0.007 0.000 1.267 78 G CA -0.322 44.774 45.100 -0.007 0.000 1.008 78 G HN 0.627 nan 8.290 nan 0.000 0.497 79 R N 0.539 121.035 120.500 -0.006 0.000 2.435 79 R HA 0.433 4.773 4.340 -0.000 0.000 0.325 79 R C 1.377 177.674 176.300 -0.006 0.000 1.149 79 R CA 0.828 56.925 56.100 -0.006 0.000 0.995 79 R CB -0.105 30.192 30.300 -0.005 0.000 1.008 79 R HN 2.626 nan 8.270 nan 0.000 0.470 80 G N 1.929 110.726 108.800 -0.006 0.000 2.458 80 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.237 80 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.237 80 G C 0.679 175.575 174.900 -0.007 0.000 1.113 80 G CA 0.055 45.151 45.100 -0.006 0.000 0.655 80 G HN 1.523 nan 8.290 nan 0.000 0.513 81 G N -0.331 108.465 108.800 -0.007 0.000 3.136 81 G HA2 0.308 4.268 3.960 -0.000 0.000 0.221 81 G HA3 0.308 4.268 3.960 -0.000 0.000 0.221 81 G C 0.452 175.349 174.900 -0.006 0.000 0.961 81 G CA 1.105 46.201 45.100 -0.007 0.000 0.983 81 G HN 1.515 nan 8.290 nan 0.000 0.648 82 E N 0.674 120.871 120.200 -0.005 0.000 2.208 82 E HA 0.035 4.385 4.350 -0.000 0.000 0.193 82 E C 1.998 178.596 176.600 -0.004 0.000 0.988 82 E CA 1.301 57.699 56.400 -0.005 0.000 0.828 82 E CB -0.057 29.640 29.700 -0.004 0.000 0.763 82 E HN 0.503 nan 8.360 nan 0.000 0.478 83 R N 0.257 120.755 120.500 -0.004 0.000 2.090 83 R HA 0.184 4.524 4.340 -0.000 0.000 0.219 83 R C 2.380 178.678 176.300 -0.003 0.000 1.100 83 R CA 0.855 56.954 56.100 -0.003 0.000 0.991 83 R CB -0.303 29.996 30.300 -0.002 0.000 0.893 83 R HN 0.388 nan 8.270 nan 0.000 0.443 84 I N 1.488 122.055 120.570 -0.004 0.000 2.953 84 I HA -0.237 3.933 4.170 -0.000 0.000 0.271 84 I C 1.868 177.982 176.117 -0.005 0.000 1.286 84 I CA 1.023 62.320 61.300 -0.005 0.000 1.449 84 I CB -0.028 37.967 38.000 -0.008 0.000 1.086 84 I HN 0.125 nan 8.210 nan 0.000 0.483 85 R N 0.302 120.799 120.500 -0.005 0.000 2.112 85 R HA -0.008 4.332 4.340 -0.000 0.000 0.216 85 R C 1.750 178.048 176.300 -0.005 0.000 1.080 85 R CA 1.790 57.887 56.100 -0.005 0.000 0.996 85 R CB -0.730 29.567 30.300 -0.005 0.000 0.902 85 R HN 0.266 nan 8.270 nan 0.000 0.449 86 V N 1.123 121.035 119.914 -0.003 0.000 2.488 86 V HA -0.092 4.028 4.120 -0.000 0.000 0.246 86 V C 2.276 178.369 176.094 -0.002 0.000 1.046 86 V CA 1.439 63.737 62.300 -0.002 0.000 1.053 86 V CB -0.537 31.285 31.823 -0.001 0.000 0.679 86 V HN 0.188 nan 8.190 nan 0.000 0.458 87 L N -0.236 120.986 121.223 -0.001 0.000 1.961 87 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 87 L C 2.691 179.559 176.870 -0.003 0.000 1.075 87 L CA 1.680 56.521 54.840 0.000 0.000 0.749 87 L CB -0.718 41.342 42.059 0.003 0.000 0.890 87 L HN 0.109 nan 8.230 nan 0.000 0.433 88 R N -0.171 120.326 120.500 -0.004 0.000 2.294 88 R HA -0.250 4.090 4.340 -0.000 0.000 0.250 88 R C 2.096 178.391 176.300 -0.009 0.000 1.181 88 R CA 1.757 57.853 56.100 -0.007 0.000 1.016 88 R CB -0.036 30.259 30.300 -0.008 0.000 0.869 88 R HN 0.461 nan 8.270 nan 0.000 0.476 89 E N -0.690 119.505 120.200 -0.008 0.000 2.175 89 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 89 E C 1.544 178.139 176.600 -0.008 0.000 0.934 89 E CA -0.023 56.372 56.400 -0.009 0.000 0.870 89 E CB 0.118 29.813 29.700 -0.007 0.000 0.838 89 E HN 0.117 nan 8.360 nan 0.000 0.474 90 E N 1.340 121.536 120.200 -0.006 0.000 2.160 90 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 90 E C 2.245 178.841 176.600 -0.007 0.000 0.991 90 E CA 0.814 57.211 56.400 -0.005 0.000 0.810 90 E CB -0.229 29.471 29.700 -0.002 0.000 0.742 90 E HN 0.434 nan 8.360 nan 0.000 0.466 91 L N -0.769 120.449 121.223 -0.008 0.000 2.191 91 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 91 L C 2.060 178.920 176.870 -0.017 0.000 1.103 91 L CA 1.676 56.509 54.840 -0.011 0.000 0.769 91 L CB -0.166 41.887 42.059 -0.010 0.000 0.908 91 L HN 0.017 nan 8.230 nan 0.000 0.438 92 A N -0.638 122.171 122.820 -0.017 0.000 2.030 92 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 92 A C 1.900 179.472 177.584 -0.019 0.000 1.164 92 A CA 0.278 52.303 52.037 -0.021 0.000 0.697 92 A CB -0.147 18.842 19.000 -0.019 0.000 0.827 92 A HN 0.256 nan 8.150 nan 0.000 0.457 93 K N -0.225 120.167 120.400 -0.015 0.000 2.589 93 K HA 0.145 4.465 4.320 -0.000 0.000 0.192 93 K C 1.095 177.687 176.600 -0.013 0.000 1.029 93 K CA 0.380 56.659 56.287 -0.013 0.000 1.031 93 K CB -0.078 32.416 32.500 -0.010 0.000 0.821 93 K HN 0.610 nan 8.250 nan 0.000 0.502 94 L N -0.601 120.612 121.223 -0.016 0.000 2.600 94 L HA 0.081 4.421 4.340 -0.000 0.000 0.213 94 L C -0.165 176.690 176.870 -0.025 0.000 1.045 94 L CA 0.486 55.316 54.840 -0.017 0.000 0.863 94 L CB 0.784 42.834 42.059 -0.015 0.000 1.189 94 L HN 0.064 nan 8.230 nan 0.000 0.484 95 T N -3.129 111.406 114.554 -0.031 0.000 3.355 95 T HA 0.337 4.687 4.350 -0.000 0.000 0.324 95 T C 0.619 175.295 174.700 -0.040 0.000 0.932 95 T CA -0.127 61.948 62.100 -0.041 0.000 1.032 95 T CB 0.892 69.727 68.868 -0.055 0.000 1.027 95 T HN 0.122 nan 8.240 nan 0.000 0.456 96 G N 2.207 110.985 108.800 -0.038 0.000 2.959 96 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.203 96 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.203 96 G C 1.270 176.146 174.900 -0.040 0.000 1.176 96 G CA -0.179 44.900 45.100 -0.034 0.000 0.860 96 G HN 0.656 nan 8.290 nan 0.000 0.507 97 K N 0.711 121.082 120.400 -0.049 0.000 2.360 97 K HA -0.110 4.210 4.320 -0.000 0.000 0.201 97 K C 1.005 177.577 176.600 -0.047 0.000 1.046 97 K CA 0.295 56.548 56.287 -0.057 0.000 0.940 97 K CB -0.185 32.269 32.500 -0.077 0.000 0.748 97 K HN 0.477 nan 8.250 nan 0.000 0.465 98 N N 0.696 119.373 118.700 -0.038 0.000 2.573 98 N HA -0.169 4.571 4.740 -0.000 0.000 0.275 98 N C -1.084 174.406 175.510 -0.032 0.000 1.208 98 N CA 0.594 53.625 53.050 -0.031 0.000 0.688 98 N CB -1.027 37.443 38.487 -0.027 0.000 0.882 98 N HN 0.030 nan 8.380 nan 0.000 0.548 99 V N 1.303 121.197 119.914 -0.032 0.000 2.769 99 V HA 0.929 5.049 4.120 -0.000 0.000 0.312 99 V C 0.727 176.808 176.094 -0.022 0.000 1.058 99 V CA 0.161 62.442 62.300 -0.031 0.000 0.952 99 V CB 1.695 33.493 31.823 -0.041 0.000 1.019 99 V HN 0.623 nan 8.190 nan 0.000 0.445 100 A N 5.042 127.852 122.820 -0.018 0.000 2.259 100 A HA 0.760 5.080 4.320 -0.000 0.000 0.278 100 A C -0.285 177.293 177.584 -0.009 0.000 1.107 100 A CA -0.453 51.577 52.037 -0.012 0.000 0.828 100 A CB 0.638 19.633 19.000 -0.009 0.000 1.111 100 A HN 1.474 nan 8.150 nan 0.000 0.498 101 L N 1.528 122.746 121.223 -0.009 0.000 2.440 101 L HA 0.210 4.550 4.340 -0.000 0.000 0.261 101 L C -0.806 176.056 176.870 -0.014 0.000 1.382 101 L CA -0.630 54.206 54.840 -0.007 0.000 0.871 101 L CB 0.181 42.237 42.059 -0.006 0.000 1.052 101 L HN 0.844 nan 8.230 nan 0.000 0.509 102 N N 1.216 119.904 118.700 -0.019 0.000 2.294 102 N HA 0.448 5.188 4.740 -0.000 0.000 0.248 102 N C -0.606 174.870 175.510 -0.055 0.000 1.300 102 N CA -0.354 52.675 53.050 -0.034 0.000 0.925 102 N CB 1.534 39.999 38.487 -0.038 0.000 1.188 102 N HN 0.133 nan 8.380 nan 0.000 0.512 103 V N 0.081 119.949 119.914 -0.077 0.000 2.752 103 V HA 0.220 4.340 4.120 -0.000 0.000 0.302 103 V C -0.734 175.280 176.094 -0.133 0.000 1.133 103 V CA -0.756 61.483 62.300 -0.101 0.000 0.919 103 V CB 1.959 33.748 31.823 -0.057 0.000 1.026 103 V HN 0.526 nan 8.190 nan 0.000 0.429 104 Q N 2.239 121.906 119.800 -0.222 0.000 2.348 104 Q HA 0.552 4.892 4.340 -0.000 0.000 0.271 104 Q C -0.802 175.138 176.000 -0.100 0.000 1.067 104 Q CA -0.691 54.996 55.803 -0.193 0.000 0.839 104 Q CB 3.295 31.826 28.738 -0.344 0.000 1.354 104 Q HN 0.785 nan 8.270 nan 0.000 0.447 105 E N 1.332 121.511 120.200 -0.035 0.000 2.197 105 E HA 0.228 4.578 4.350 -0.000 0.000 0.281 105 E C -0.933 175.688 176.600 0.036 0.000 0.995 105 E CA -0.534 55.866 56.400 0.000 0.000 0.808 105 E CB 1.271 30.968 29.700 -0.004 0.000 1.093 105 E HN 0.292 nan 8.360 nan 0.000 0.394 106 V N 5.651 125.594 119.914 0.048 0.000 2.390 106 V HA -0.061 4.059 4.120 -0.000 0.000 0.260 106 V C -0.332 175.779 176.094 0.029 0.000 1.043 106 V CA -0.128 62.206 62.300 0.056 0.000 1.047 106 V CB 0.101 31.953 31.823 0.048 0.000 1.066 106 V HN 0.590 nan 8.190 nan 0.000 0.481 107 Q N 4.311 124.128 119.800 0.029 0.000 2.664 107 Q HA 0.357 4.697 4.340 -0.000 0.000 0.223 107 Q C 0.202 176.208 176.000 0.010 0.000 1.298 107 Q CA 0.043 55.855 55.803 0.015 0.000 0.965 107 Q CB -0.622 28.125 28.738 0.015 0.000 1.510 107 Q HN 0.769 nan 8.270 nan 0.000 0.567 108 N N 0.987 119.690 118.700 0.006 0.000 3.743 108 N HA -0.087 4.653 4.740 -0.000 0.000 0.271 108 N C -2.414 173.096 175.510 -0.000 0.000 0.993 108 N CA 0.136 53.187 53.050 0.001 0.000 0.685 108 N CB -0.077 38.411 38.487 0.002 0.000 1.307 108 N HN 0.315 nan 8.380 nan 0.000 0.592 109 P HA -0.031 nan 4.420 nan 0.000 0.236 109 P C 0.210 177.503 177.300 -0.012 0.000 1.172 109 P CA 0.679 63.773 63.100 -0.010 0.000 0.759 109 P CB 0.141 31.830 31.700 -0.019 0.000 0.843 110 N N -0.475 118.221 118.700 -0.007 0.000 2.322 110 N HA 0.152 4.892 4.740 -0.000 0.000 0.194 110 N C 0.864 176.375 175.510 0.002 0.000 1.126 110 N CA 0.283 53.331 53.050 -0.003 0.000 0.845 110 N CB -0.068 38.419 38.487 -0.000 0.000 0.976 110 N HN 0.208 nan 8.380 nan 0.000 0.475 111 L N -1.066 120.157 121.223 -0.001 0.000 3.439 111 L HA 0.307 4.647 4.340 -0.000 0.000 0.313 111 L C -0.474 176.394 176.870 -0.003 0.000 1.292 111 L CA 0.090 54.932 54.840 0.002 0.000 1.020 111 L CB 0.677 42.735 42.059 -0.000 0.000 1.424 111 L HN -0.155 nan 8.230 nan 0.000 0.612 112 S N 0.413 116.107 115.700 -0.010 0.000 2.532 112 S HA 0.432 4.902 4.470 -0.000 0.000 0.256 112 S C 1.121 175.699 174.600 -0.037 0.000 1.298 112 S CA 0.001 58.189 58.200 -0.020 0.000 1.166 112 S CB 1.764 64.956 63.200 -0.014 0.000 1.022 112 S HN 0.335 nan 8.310 nan 0.000 0.480 113 A N 5.867 128.657 122.820 -0.049 0.000 1.894 113 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 113 A C -0.545 176.965 177.584 -0.125 0.000 1.237 113 A CA 2.077 54.056 52.037 -0.096 0.000 0.660 113 A CB -1.963 16.950 19.000 -0.145 0.000 0.835 113 A HN 0.550 nan 8.150 nan 0.000 0.461 114 P HA -0.164 nan 4.420 nan 0.000 0.217 114 P C 1.404 178.660 177.300 -0.073 0.000 1.148 114 P CA 1.163 64.203 63.100 -0.099 0.000 0.834 114 P CB -0.140 31.530 31.700 -0.051 0.000 0.783 115 L N -1.449 119.742 121.223 -0.054 0.000 2.007 115 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 115 L C 2.377 179.212 176.870 -0.058 0.000 1.073 115 L CA 1.210 56.024 54.840 -0.043 0.000 0.744 115 L CB -1.427 40.613 42.059 -0.032 0.000 0.898 115 L HN -0.175 nan 8.230 nan 0.000 0.435 116 V N 0.571 120.450 119.914 -0.058 0.000 2.370 116 V HA -0.358 3.762 4.120 -0.000 0.000 0.252 116 V C 2.773 178.820 176.094 -0.078 0.000 1.068 116 V CA 1.928 64.194 62.300 -0.057 0.000 1.061 116 V CB -1.375 30.423 31.823 -0.041 0.000 0.656 116 V HN 0.503 nan 8.190 nan 0.000 0.455 117 A N -0.342 122.413 122.820 -0.109 0.000 1.835 117 A HA -0.298 4.022 4.320 -0.000 0.000 0.215 117 A C 2.227 179.730 177.584 -0.136 0.000 1.199 117 A CA 2.100 54.048 52.037 -0.148 0.000 0.615 117 A CB -0.647 18.219 19.000 -0.223 0.000 0.838 117 A HN 0.600 nan 8.150 nan 0.000 0.444 118 Q N -1.152 118.582 119.800 -0.110 0.000 2.112 118 Q HA -0.274 4.066 4.340 -0.000 0.000 0.206 118 Q C 2.303 178.267 176.000 -0.060 0.000 0.987 118 Q CA 1.827 57.596 55.803 -0.056 0.000 0.858 118 Q CB -0.270 28.486 28.738 0.030 0.000 0.905 118 Q HN 0.570 nan 8.270 nan 0.000 0.420 119 R N 0.810 121.265 120.500 -0.075 0.000 2.097 119 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 119 R C 1.943 178.178 176.300 -0.109 0.000 1.135 119 R CA 2.023 58.068 56.100 -0.092 0.000 0.934 119 R CB -0.949 29.304 30.300 -0.077 0.000 0.846 119 R HN 0.154 nan 8.270 nan 0.000 0.431 120 V N 0.934 120.794 119.914 -0.091 0.000 2.358 120 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 120 V C 2.454 178.497 176.094 -0.085 0.000 1.047 120 V CA 1.755 64.006 62.300 -0.081 0.000 1.035 120 V CB -1.100 30.690 31.823 -0.054 0.000 0.658 120 V HN 0.563 nan 8.190 nan 0.000 0.452 121 A N 0.010 122.773 122.820 -0.095 0.000 1.883 121 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 121 A C 2.177 179.714 177.584 -0.078 0.000 1.186 121 A CA 2.166 54.146 52.037 -0.094 0.000 0.624 121 A CB -0.539 18.380 19.000 -0.135 0.000 0.822 121 A HN 0.622 nan 8.150 nan 0.000 0.444 122 E N -0.471 119.681 120.200 -0.080 0.000 2.038 122 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 122 E C 2.354 178.854 176.600 -0.167 0.000 1.000 122 E CA 1.486 57.833 56.400 -0.087 0.000 0.803 122 E CB -0.281 29.366 29.700 -0.087 0.000 0.750 122 E HN 0.707 nan 8.360 nan 0.000 0.448 123 Q N 0.329 119.967 119.800 -0.270 0.000 2.096 123 Q HA -0.219 4.121 4.340 -0.000 0.000 0.208 123 Q C 2.352 178.244 176.000 -0.179 0.000 0.993 123 Q CA 1.444 56.949 55.803 -0.497 0.000 0.862 123 Q CB -0.325 28.132 28.738 -0.469 0.000 0.915 123 Q HN 0.411 nan 8.270 nan 0.000 0.416 124 I N 0.724 121.264 120.570 -0.050 0.000 2.361 124 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 124 I C 1.844 177.996 176.117 0.058 0.000 1.133 124 I CA 1.168 62.502 61.300 0.057 0.000 1.413 124 I CB -0.370 37.661 38.000 0.052 0.000 1.073 124 I HN 0.245 nan 8.210 nan 0.000 0.424 125 E N 0.731 120.928 120.200 -0.005 0.000 2.285 125 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 125 E C 1.956 178.567 176.600 0.018 0.000 0.997 125 E CA 0.418 56.804 56.400 -0.022 0.000 0.845 125 E CB 0.038 29.714 29.700 -0.041 0.000 0.782 125 E HN 0.494 nan 8.360 nan 0.000 0.491 126 R N 0.413 120.953 120.500 0.067 0.000 2.297 126 R HA 0.152 4.492 4.340 -0.000 0.000 0.197 126 R C 0.171 176.653 176.300 0.303 0.000 0.943 126 R CA 0.118 56.328 56.100 0.183 0.000 1.038 126 R CB 0.194 30.622 30.300 0.215 0.000 0.957 126 R HN 0.039 nan 8.270 nan 0.000 0.484 127 R N -1.054 119.610 120.500 0.273 0.000 3.701 127 R HA -0.119 4.221 4.340 -0.000 0.000 0.350 127 R C -1.065 175.393 176.300 0.264 0.000 1.134 127 R CA 0.161 56.400 56.100 0.230 0.000 0.884 127 R CB -2.306 28.077 30.300 0.138 0.000 1.505 127 R HN -0.002 nan 8.270 nan 0.000 0.500 128 F N 1.481 121.454 119.950 0.038 0.000 2.418 128 F HA 0.406 4.933 4.527 0.000 0.000 0.341 128 F C 1.522 177.347 175.800 0.042 0.000 1.120 128 F CA -0.400 57.620 58.000 0.033 0.000 1.232 128 F CB 0.577 39.591 39.000 0.024 0.000 1.175 128 F HN 0.165 nan 8.300 nan 0.000 0.569 129 A N 3.404 126.320 122.820 0.159 0.000 2.537 129 A HA 0.260 4.580 4.320 -0.000 0.000 0.260 129 A C 1.097 178.763 177.584 0.136 0.000 1.082 129 A CA -0.288 51.816 52.037 0.112 0.000 0.765 129 A CB -0.360 18.678 19.000 0.064 0.000 1.019 129 A HN 0.736 nan 8.150 nan 0.000 0.507 130 V N 4.451 124.436 119.914 0.119 0.000 2.233 130 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 130 V C 2.607 178.755 176.094 0.091 0.000 1.050 130 V CA 2.460 64.823 62.300 0.105 0.000 1.010 130 V CB -1.061 30.817 31.823 0.093 0.000 0.637 130 V HN 1.039 nan 8.190 nan 0.000 0.444 131 R N -0.310 120.239 120.500 0.082 0.000 2.119 131 R HA -0.224 4.116 4.340 -0.000 0.000 0.246 131 R C 2.586 178.933 176.300 0.078 0.000 1.146 131 R CA 2.004 58.151 56.100 0.079 0.000 0.962 131 R CB -0.182 30.159 30.300 0.069 0.000 0.863 131 R HN 0.516 nan 8.270 nan 0.000 0.442 132 R N -0.442 120.105 120.500 0.079 0.000 2.064 132 R HA -0.055 4.285 4.340 -0.000 0.000 0.228 132 R C 2.390 178.743 176.300 0.088 0.000 1.144 132 R CA 1.316 57.463 56.100 0.079 0.000 0.932 132 R CB -0.610 29.739 30.300 0.081 0.000 0.833 132 R HN 0.230 nan 8.270 nan 0.000 0.429 133 A N 1.259 124.146 122.820 0.111 0.000 2.023 133 A HA -0.234 4.086 4.320 -0.000 0.000 0.223 133 A C 2.136 179.755 177.584 0.059 0.000 1.180 133 A CA 1.757 53.853 52.037 0.098 0.000 0.659 133 A CB -0.769 18.293 19.000 0.104 0.000 0.817 133 A HN 0.293 nan 8.150 nan 0.000 0.466 134 I N -1.337 119.270 120.570 0.062 0.000 2.296 134 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 134 I C 2.356 178.508 176.117 0.058 0.000 1.087 134 I CA 1.327 62.658 61.300 0.053 0.000 1.393 134 I CB -0.360 37.677 38.000 0.062 0.000 1.093 134 I HN 0.211 nan 8.210 nan 0.000 0.421 135 K N 0.711 121.151 120.400 0.068 0.000 2.103 135 K HA -0.242 4.078 4.320 -0.000 0.000 0.207 135 K C 2.162 178.795 176.600 0.056 0.000 1.048 135 K CA 1.474 57.801 56.287 0.067 0.000 0.930 135 K CB -0.225 32.314 32.500 0.065 0.000 0.716 135 K HN 0.353 nan 8.250 nan 0.000 0.444 136 Q N 0.336 120.168 119.800 0.053 0.000 1.967 136 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 136 Q C 2.312 178.334 176.000 0.036 0.000 0.985 136 Q CA 1.704 57.535 55.803 0.046 0.000 0.839 136 Q CB -0.269 28.500 28.738 0.053 0.000 0.906 136 Q HN 0.396 nan 8.270 nan 0.000 0.423 137 A N 0.113 122.951 122.820 0.030 0.000 1.927 137 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 137 A C 2.295 179.895 177.584 0.027 0.000 1.185 137 A CA 1.915 53.962 52.037 0.018 0.000 0.639 137 A CB -1.052 17.953 19.000 0.007 0.000 0.820 137 A HN 0.284 nan 8.150 nan 0.000 0.451 138 V N -0.276 119.661 119.914 0.038 0.000 2.287 138 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 138 V C 2.783 178.905 176.094 0.046 0.000 1.053 138 V CA 2.167 64.496 62.300 0.048 0.000 1.027 138 V CB -0.754 31.106 31.823 0.061 0.000 0.646 138 V HN 0.566 nan 8.190 nan 0.000 0.447 139 Q N 0.115 119.940 119.800 0.043 0.000 1.975 139 Q HA -0.222 4.118 4.340 -0.000 0.000 0.205 139 Q C 2.443 178.462 176.000 0.032 0.000 0.990 139 Q CA 2.021 57.847 55.803 0.038 0.000 0.845 139 Q CB -0.439 28.321 28.738 0.036 0.000 0.913 139 Q HN 0.615 nan 8.270 nan 0.000 0.420 140 R N -0.348 120.167 120.500 0.026 0.000 2.168 140 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 140 R C 2.405 178.718 176.300 0.020 0.000 1.123 140 R CA 2.190 58.302 56.100 0.019 0.000 0.928 140 R CB -1.202 29.105 30.300 0.012 0.000 0.873 140 R HN 0.128 nan 8.270 nan 0.000 0.434 141 V N 0.815 120.743 119.914 0.023 0.000 2.324 141 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 141 V C 2.305 178.419 176.094 0.034 0.000 1.060 141 V CA 2.120 64.437 62.300 0.027 0.000 1.042 141 V CB -0.467 31.377 31.823 0.036 0.000 0.650 141 V HN 0.295 nan 8.190 nan 0.000 0.450 142 M N -0.136 119.488 119.600 0.041 0.000 2.156 142 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 142 M C 1.862 178.182 176.300 0.034 0.000 1.067 142 M CA 1.504 56.831 55.300 0.045 0.000 1.131 142 M CB -0.664 31.967 32.600 0.052 0.000 1.368 142 M HN 0.361 nan 8.290 nan 0.000 0.416 143 E N -0.148 120.069 120.200 0.028 0.000 2.365 143 E HA 0.025 4.375 4.350 -0.000 0.000 0.188 143 E C -0.502 176.108 176.600 0.016 0.000 1.102 143 E CA 0.266 56.679 56.400 0.022 0.000 0.927 143 E CB -0.094 29.619 29.700 0.021 0.000 1.073 143 E HN 0.424 nan 8.360 nan 0.000 0.467 144 S N -1.831 113.879 115.700 0.015 0.000 2.593 144 S HA 0.506 4.976 4.470 -0.000 0.000 0.178 144 S C 0.444 175.047 174.600 0.007 0.000 1.114 144 S CA -0.332 57.874 58.200 0.010 0.000 1.199 144 S CB 0.654 63.859 63.200 0.008 0.000 1.564 144 S HN 0.335 nan 8.310 nan 0.000 0.407 145 G N 2.006 110.809 108.800 0.006 0.000 3.355 145 G HA2 0.226 4.186 3.960 -0.000 0.000 0.247 145 G HA3 0.226 4.186 3.960 -0.000 0.000 0.247 145 G C 0.444 175.345 174.900 0.000 0.000 1.818 145 G CA 0.014 45.112 45.100 -0.002 0.000 1.309 145 G HN 2.047 nan 8.290 nan 0.000 0.546 146 A N 0.574 123.394 122.820 0.000 0.000 2.157 146 A HA 0.079 4.399 4.320 -0.000 0.000 0.316 146 A C 1.141 178.742 177.584 0.029 0.000 0.978 146 A CA 2.165 54.210 52.037 0.014 0.000 1.402 146 A CB -0.209 18.819 19.000 0.046 0.000 0.686 146 A HN 0.998 nan 8.150 nan 0.000 0.269 147 K N 1.464 121.873 120.400 0.016 0.000 2.404 147 K HA 0.269 4.589 4.320 -0.000 0.000 0.194 147 K C 0.809 177.565 176.600 0.259 0.000 1.023 147 K CA 0.832 57.165 56.287 0.078 0.000 1.094 147 K CB 0.471 32.945 32.500 -0.043 0.000 0.841 147 K HN 1.150 nan 8.250 nan 0.000 0.523 148 G N 0.376 109.343 108.800 0.278 0.000 2.691 148 G HA2 0.563 4.523 3.960 -0.000 0.000 0.298 148 G HA3 0.563 4.523 3.960 -0.000 0.000 0.298 148 G C -1.930 173.104 174.900 0.224 0.000 1.471 148 G CA -0.464 44.809 45.100 0.288 0.000 0.912 148 G HN 0.085 nan 8.290 nan 0.000 0.553 149 A N 1.155 124.064 122.820 0.149 0.000 2.574 149 A HA 0.945 5.265 4.320 -0.000 0.000 0.297 149 A C -0.946 176.689 177.584 0.085 0.000 1.062 149 A CA -0.696 51.418 52.037 0.127 0.000 0.686 149 A CB 2.347 21.407 19.000 0.101 0.000 1.285 149 A HN 1.125 nan 8.150 nan 0.000 0.403 150 K N 1.261 121.711 120.400 0.083 0.000 2.542 150 K HA 0.673 4.993 4.320 -0.000 0.000 0.259 150 K C -1.889 174.733 176.600 0.037 0.000 0.932 150 K CA -0.474 55.809 56.287 -0.007 0.000 0.820 150 K CB 2.218 34.610 32.500 -0.181 0.000 1.345 150 K HN 0.627 nan 8.250 nan 0.000 0.432 151 V N 4.009 123.905 119.914 -0.030 0.000 3.046 151 V HA 0.664 4.784 4.120 -0.000 0.000 0.316 151 V C -0.576 175.470 176.094 -0.079 0.000 1.104 151 V CA -0.889 61.410 62.300 -0.001 0.000 1.006 151 V CB 1.957 33.785 31.823 0.008 0.000 1.058 151 V HN 0.721 nan 8.190 nan 0.000 0.440 152 I N 1.484 122.039 120.570 -0.024 0.000 2.649 152 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 152 I C -1.145 174.985 176.117 0.022 0.000 1.222 152 I CA -0.522 60.747 61.300 -0.051 0.000 1.046 152 I CB 2.268 40.237 38.000 -0.051 0.000 1.272 152 I HN 0.258 nan 8.210 nan 0.000 0.425 153 V N 4.538 124.469 119.914 0.029 0.000 2.581 153 V HA 0.415 4.535 4.120 -0.000 0.000 0.303 153 V C 0.647 176.785 176.094 0.074 0.000 1.041 153 V CA -0.288 62.046 62.300 0.057 0.000 0.907 153 V CB 1.983 33.841 31.823 0.058 0.000 0.994 153 V HN 0.972 nan 8.190 nan 0.000 0.442 154 S N 4.085 119.842 115.700 0.096 0.000 2.106 154 S HA 0.368 4.838 4.470 -0.000 0.000 0.185 154 S C 0.540 175.186 174.600 0.078 0.000 1.399 154 S CA 0.410 58.668 58.200 0.097 0.000 1.494 154 S CB -0.204 63.068 63.200 0.120 0.000 0.576 154 S HN 1.211 nan 8.310 nan 0.000 0.391 155 G N -2.730 106.114 108.800 0.073 0.000 2.630 155 G HA2 0.608 4.568 3.960 -0.000 0.000 0.296 155 G HA3 0.608 4.568 3.960 -0.000 0.000 0.296 155 G C -0.401 174.521 174.900 0.035 0.000 1.285 155 G CA -0.976 44.153 45.100 0.048 0.000 0.958 155 G HN 0.584 nan 8.290 nan 0.000 0.479 156 R N -1.462 119.025 120.500 -0.022 0.000 3.643 156 R HA -0.141 4.199 4.340 -0.000 0.000 0.466 156 R C 0.386 176.562 176.300 -0.207 0.000 0.985 156 R CA 0.202 56.224 56.100 -0.129 0.000 1.148 156 R CB -1.825 28.432 30.300 -0.073 0.000 1.841 156 R HN 0.597 nan 8.270 nan 0.000 0.510 157 I N 1.971 122.501 120.570 -0.067 0.000 3.136 157 I HA -0.180 3.990 4.170 -0.000 0.000 0.298 157 I C 1.536 177.605 176.117 -0.080 0.000 1.232 157 I CA 2.103 63.389 61.300 -0.024 0.000 1.379 157 I CB -0.129 37.882 38.000 0.017 0.000 1.411 157 I HN 0.579 nan 8.210 nan 0.000 0.532 158 G N 4.576 113.343 108.800 -0.055 0.000 2.160 158 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.244 158 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.244 158 G C 0.952 175.718 174.900 -0.223 0.000 1.022 158 G CA 0.179 45.252 45.100 -0.044 0.000 0.741 158 G HN 1.522 nan 8.290 nan 0.000 0.508 159 G N -1.216 107.114 108.800 -0.784 0.000 2.189 159 G HA2 0.113 4.073 3.960 -0.000 0.000 0.267 159 G HA3 0.113 4.073 3.960 -0.000 0.000 0.267 159 G C 1.112 175.765 174.900 -0.411 0.000 0.975 159 G CA 1.250 45.822 45.100 -0.879 0.000 0.644 159 G HN 2.405 nan 8.290 nan 0.000 0.537 160 A N 0.403 123.053 122.820 -0.284 0.000 2.563 160 A HA 0.392 4.712 4.320 -0.000 0.000 0.256 160 A C 1.236 178.737 177.584 -0.139 0.000 1.056 160 A CA 1.618 53.565 52.037 -0.150 0.000 0.775 160 A CB -0.018 18.921 19.000 -0.102 0.000 0.973 160 A HN 0.783 nan 8.150 nan 0.000 0.516 161 E N 1.315 121.462 120.200 -0.088 0.000 2.267 161 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 161 E C 0.421 176.995 176.600 -0.043 0.000 0.998 161 E CA 0.940 57.305 56.400 -0.059 0.000 0.830 161 E CB 0.131 29.811 29.700 -0.033 0.000 0.751 161 E HN 0.677 nan 8.360 nan 0.000 0.491 162 Q N 0.469 120.245 119.800 -0.040 0.000 2.400 162 Q HA 0.348 4.688 4.340 -0.000 0.000 0.255 162 Q C -1.242 174.744 176.000 -0.024 0.000 1.008 162 Q CA -0.339 55.450 55.803 -0.023 0.000 0.841 162 Q CB 1.341 30.071 28.738 -0.014 0.000 1.220 162 Q HN 0.274 nan 8.270 nan 0.000 0.474 163 A N 4.778 127.589 122.820 -0.015 0.000 2.565 163 A HA 0.247 4.567 4.320 -0.000 0.000 0.237 163 A C 0.571 178.161 177.584 0.009 0.000 1.053 163 A CA 0.410 52.444 52.037 -0.004 0.000 0.755 163 A CB 0.222 19.229 19.000 0.012 0.000 0.980 163 A HN 0.858 nan 8.150 nan 0.000 0.506 164 R N 0.384 120.895 120.500 0.018 0.000 3.407 164 R HA 0.835 5.175 4.340 -0.000 0.000 0.249 164 R C -1.241 175.091 176.300 0.054 0.000 1.359 164 R CA -0.636 55.485 56.100 0.034 0.000 1.012 164 R CB 0.824 31.142 30.300 0.030 0.000 1.511 164 R HN 0.477 nan 8.270 nan 0.000 0.474 165 T N 0.615 115.213 114.554 0.074 0.000 3.295 165 T HA 0.244 4.594 4.350 -0.000 0.000 0.331 165 T C -1.866 172.914 174.700 0.132 0.000 1.142 165 T CA -0.511 61.647 62.100 0.095 0.000 1.078 165 T CB 2.019 70.950 68.868 0.104 0.000 1.150 165 T HN 0.443 nan 8.240 nan 0.000 0.465 166 E N 1.689 121.958 120.200 0.115 0.000 2.175 166 E HA 0.531 4.881 4.350 -0.000 0.000 0.278 166 E C -0.622 176.061 176.600 0.140 0.000 0.969 166 E CA -0.492 55.996 56.400 0.146 0.000 0.796 166 E CB 0.909 30.673 29.700 0.106 0.000 1.104 166 E HN 0.519 nan 8.360 nan 0.000 0.395 167 W N 3.034 124.349 121.300 0.026 0.000 1.683 167 W HA 0.547 5.207 4.660 -0.000 0.000 0.639 167 W C -0.043 176.490 176.519 0.023 0.000 1.342 167 W CA 1.124 58.480 57.345 0.019 0.000 1.103 167 W CB -0.125 29.339 29.460 0.006 0.000 3.445 167 W HN 0.599 nan 8.180 nan 0.000 0.763 168 A N -0.067 123.044 122.820 0.486 0.000 2.435 168 A HA 0.414 4.734 4.320 -0.000 0.000 0.686 168 A C -0.667 177.041 177.584 0.206 0.000 0.138 168 A CA -0.409 51.799 52.037 0.285 0.000 0.024 168 A CB -1.714 17.374 19.000 0.146 0.000 3.974 168 A HN 1.784 nan 8.150 nan 0.000 0.548 169 A N 2.561 125.528 122.820 0.246 0.000 2.597 169 A HA 0.860 5.180 4.320 -0.000 0.000 0.292 169 A C -0.801 176.871 177.584 0.146 0.000 1.057 169 A CA 0.138 52.276 52.037 0.168 0.000 0.674 169 A CB 1.074 20.185 19.000 0.185 0.000 1.278 169 A HN 1.638 nan 8.150 nan 0.000 0.416 170 Q N -0.204 119.660 119.800 0.108 0.000 2.462 170 Q HA 0.596 4.936 4.340 -0.000 0.000 0.285 170 Q C 0.083 176.138 176.000 0.091 0.000 1.035 170 Q CA -0.326 55.532 55.803 0.092 0.000 0.799 170 Q CB 2.317 31.103 28.738 0.079 0.000 1.452 170 Q HN 2.639 nan 8.270 nan 0.000 0.404 171 G N 1.234 110.085 108.800 0.084 0.000 2.939 171 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.278 171 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.278 171 G C -0.776 174.177 174.900 0.088 0.000 1.487 171 G CA -0.617 44.542 45.100 0.099 0.000 0.935 171 G HN 0.538 nan 8.290 nan 0.000 0.553 172 R N -0.882 119.678 120.500 0.100 0.000 2.484 172 R HA 0.280 4.620 4.340 -0.000 0.000 0.293 172 R C 0.240 176.429 176.300 -0.185 0.000 1.023 172 R CA 0.338 56.423 56.100 -0.025 0.000 1.037 172 R CB 0.494 30.787 30.300 -0.013 0.000 0.951 172 R HN 0.465 nan 8.270 nan 0.000 0.418 173 V N 4.561 124.328 119.914 -0.245 0.000 2.647 173 V HA 0.116 4.236 4.120 -0.000 0.000 0.305 173 V C -1.941 173.980 176.094 -0.288 0.000 1.162 173 V CA -1.162 60.978 62.300 -0.267 0.000 1.248 173 V CB 0.792 32.552 31.823 -0.105 0.000 1.508 173 V HN 0.753 nan 8.190 nan 0.000 0.647 174 P HA 0.107 nan 4.420 nan 0.000 0.263 174 P C 0.810 178.052 177.300 -0.097 0.000 1.345 174 P CA 0.368 63.324 63.100 -0.239 0.000 1.119 174 P CB 0.886 32.409 31.700 -0.295 0.000 1.363 175 L N 1.861 123.089 121.223 0.008 0.000 2.492 175 L HA -0.049 4.291 4.340 -0.000 0.000 0.223 175 L C 1.724 178.668 176.870 0.122 0.000 1.132 175 L CA 0.885 55.767 54.840 0.071 0.000 0.850 175 L CB -0.744 41.333 42.059 0.031 0.000 0.966 175 L HN 0.404 nan 8.230 nan 0.000 0.454 176 H N -1.220 117.864 119.070 0.023 0.000 2.520 176 H HA 0.006 4.562 4.556 -0.000 0.000 0.279 176 H C 1.055 176.469 175.328 0.143 0.000 0.990 176 H CA 0.335 56.427 56.048 0.073 0.000 1.288 176 H CB 0.319 30.090 29.762 0.014 0.000 1.446 176 H HN -0.047 nan 8.280 nan 0.000 0.538 177 T N 1.830 116.500 114.554 0.193 0.000 2.933 177 T HA 0.018 4.368 4.350 -0.000 0.000 0.263 177 T C 0.076 174.846 174.700 0.116 0.000 0.925 177 T CA -0.472 61.704 62.100 0.127 0.000 1.156 177 T CB -0.857 68.050 68.868 0.064 0.000 0.916 177 T HN 0.116 nan 8.240 nan 0.000 0.601 178 L N 7.096 128.375 121.223 0.093 0.000 2.449 178 L HA 0.328 4.668 4.340 -0.000 0.000 0.266 178 L C 1.271 178.112 176.870 -0.047 0.000 1.321 178 L CA 0.677 55.478 54.840 -0.065 0.000 1.194 178 L CB -0.733 41.230 42.059 -0.161 0.000 1.384 178 L HN 0.754 nan 8.230 nan 0.000 0.438 179 R N 1.847 122.349 120.500 0.003 0.000 2.458 179 R HA -0.000 4.340 4.340 -0.000 0.000 0.039 179 R C 0.789 177.156 176.300 0.112 0.000 0.512 179 R CA 0.824 56.943 56.100 0.032 0.000 0.900 179 R CB -1.171 29.150 30.300 0.035 0.000 0.866 179 R HN 0.428 nan 8.270 nan 0.000 0.569 180 A N 1.893 124.817 122.820 0.173 0.000 1.845 180 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 180 A C 0.746 178.566 177.584 0.395 0.000 1.195 180 A CA 1.817 54.098 52.037 0.406 0.000 0.616 180 A CB -0.429 18.748 19.000 0.295 0.000 0.832 180 A HN 0.691 nan 8.150 nan 0.000 0.443 181 N N -1.825 117.019 118.700 0.240 0.000 2.596 181 N HA -0.115 4.625 4.740 -0.000 0.000 0.274 181 N C -1.081 174.575 175.510 0.243 0.000 1.258 181 N CA 0.636 53.775 53.050 0.149 0.000 0.636 181 N CB -1.669 36.854 38.487 0.061 0.000 0.928 181 N HN 0.408 nan 8.380 nan 0.000 0.540 182 I N 1.409 122.111 120.570 0.219 0.000 2.495 182 I HA 0.194 4.364 4.170 -0.000 0.000 0.277 182 I C 0.072 176.279 176.117 0.151 0.000 1.045 182 I CA -0.889 60.567 61.300 0.260 0.000 1.135 182 I CB 1.118 39.292 38.000 0.290 0.000 1.241 182 I HN 0.398 nan 8.210 nan 0.000 0.469 183 D N 5.228 125.692 120.400 0.108 0.000 2.472 183 D HA -0.080 4.560 4.640 -0.000 0.000 0.248 183 D C -0.852 175.459 176.300 0.017 0.000 1.174 183 D CA 0.748 54.778 54.000 0.049 0.000 0.883 183 D CB 0.458 41.270 40.800 0.020 0.000 1.149 183 D HN 0.332 nan 8.370 nan 0.000 0.488 184 Y N 2.383 122.570 120.300 -0.188 0.000 2.457 184 Y HA 0.613 5.163 4.550 -0.000 0.000 0.333 184 Y C -0.011 175.749 175.900 -0.233 0.000 1.119 184 Y CA -0.550 57.317 58.100 -0.388 0.000 1.143 184 Y CB 1.800 39.913 38.460 -0.578 0.000 1.230 184 Y HN 0.357 nan 8.280 nan 0.000 0.469 185 G N 4.525 112.673 108.800 -1.086 0.000 2.753 185 G HA2 0.450 4.410 3.960 -0.000 0.000 0.295 185 G HA3 0.450 4.410 3.960 -0.000 0.000 0.295 185 G C -2.599 171.840 174.900 -0.769 0.000 1.437 185 G CA -0.646 44.039 45.100 -0.692 0.000 1.094 185 G HN 0.587 nan 8.290 nan 0.000 0.540 186 F N 2.461 122.075 119.950 -0.560 0.000 2.507 186 F HA 0.823 5.350 4.527 -0.000 0.000 0.325 186 F C -0.221 175.493 175.800 -0.144 0.000 1.116 186 F CA -0.981 56.825 58.000 -0.322 0.000 0.930 186 F CB 2.161 41.087 39.000 -0.123 0.000 1.146 186 F HN 0.752 nan 8.300 nan 0.000 0.447 187 A N 6.904 129.023 122.820 -1.170 0.000 2.393 187 A HA 0.619 4.939 4.320 -0.000 0.000 0.306 187 A C -1.273 175.642 177.584 -1.115 0.000 1.050 187 A CA -0.703 50.802 52.037 -0.887 0.000 0.724 187 A CB 1.264 20.013 19.000 -0.417 0.000 1.248 187 A HN 0.868 nan 8.150 nan 0.000 0.424 188 L N 1.072 121.882 121.223 -0.688 0.000 2.636 188 L HA 0.689 5.029 4.340 -0.000 0.000 0.163 188 L C 0.763 177.511 176.870 -0.204 0.000 1.052 188 L CA 1.144 55.784 54.840 -0.333 0.000 1.170 188 L CB 0.968 42.956 42.059 -0.118 0.000 1.864 188 L HN 1.409 nan 8.230 nan 0.000 0.472 189 A N 0.533 123.296 122.820 -0.095 0.000 1.884 189 A HA 0.204 4.524 4.320 -0.000 0.000 0.236 189 A C -0.215 177.342 177.584 -0.045 0.000 2.280 189 A CA -0.584 51.413 52.037 -0.068 0.000 2.025 189 A CB -0.461 18.511 19.000 -0.047 0.000 0.560 189 A HN 0.624 nan 8.150 nan 0.000 0.945 190 R N 0.514 120.981 120.500 -0.055 0.000 2.638 190 R HA 0.427 4.767 4.340 -0.000 0.000 0.268 190 R C 0.012 176.246 176.300 -0.110 0.000 1.006 190 R CA 1.046 57.112 56.100 -0.057 0.000 1.088 190 R CB 0.317 30.585 30.300 -0.053 0.000 0.950 190 R HN 0.484 nan 8.270 nan 0.000 0.419 191 T N 0.209 114.669 114.554 -0.158 0.000 2.816 191 T HA 0.122 4.472 4.350 -0.000 0.000 0.299 191 T C 1.008 175.525 174.700 -0.305 0.000 1.230 191 T CA -0.777 61.118 62.100 -0.341 0.000 1.007 191 T CB 1.869 70.286 68.868 -0.752 0.000 1.289 191 T HN 0.506 nan 8.240 nan 0.000 0.508 192 T N 1.039 115.374 114.554 -0.365 0.000 2.759 192 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 192 T C 1.713 176.369 174.700 -0.074 0.000 1.042 192 T CA 2.049 64.046 62.100 -0.173 0.000 1.140 192 T CB -0.424 68.375 68.868 -0.116 0.000 0.864 192 T HN 0.748 nan 8.240 nan 0.000 0.455 193 Y N 0.578 120.891 120.300 0.020 0.000 2.436 193 Y HA 0.576 5.126 4.550 -0.000 0.000 0.288 193 Y C 0.952 176.865 175.900 0.021 0.000 1.112 193 Y CA -0.499 57.613 58.100 0.020 0.000 1.220 193 Y CB -0.193 38.281 38.460 0.022 0.000 1.073 193 Y HN 0.196 nan 8.280 nan 0.000 0.552 194 G N -0.104 108.842 108.800 0.244 0.000 2.368 194 G HA2 0.298 4.258 3.960 -0.000 0.000 0.303 194 G HA3 0.298 4.258 3.960 -0.000 0.000 0.303 194 G C -1.503 173.496 174.900 0.166 0.000 1.590 194 G CA -0.650 44.568 45.100 0.196 0.000 0.938 194 G HN 0.144 nan 8.290 nan 0.000 0.675 195 V N 0.802 120.776 119.914 0.100 0.000 2.975 195 V HA 0.231 4.351 4.120 -0.000 0.000 0.300 195 V C 0.588 176.758 176.094 0.126 0.000 1.186 195 V CA 0.522 62.875 62.300 0.088 0.000 1.311 195 V CB 0.439 32.312 31.823 0.084 0.000 0.917 195 V HN 0.630 nan 8.190 nan 0.000 0.512 196 L N 3.979 125.267 121.223 0.109 0.000 2.541 196 L HA 0.500 4.840 4.340 -0.000 0.000 0.266 196 L C 0.394 177.327 176.870 0.106 0.000 0.966 196 L CA -0.463 54.450 54.840 0.122 0.000 0.871 196 L CB 1.573 43.711 42.059 0.131 0.000 1.232 196 L HN 0.760 nan 8.230 nan 0.000 0.408 197 G N 1.992 110.907 108.800 0.192 0.000 2.527 197 G HA2 0.482 4.442 3.960 -0.000 0.000 0.248 197 G HA3 0.482 4.442 3.960 -0.000 0.000 0.248 197 G C -0.472 174.519 174.900 0.152 0.000 1.231 197 G CA -0.194 45.102 45.100 0.325 0.000 0.838 197 G HN 0.294 nan 8.290 nan 0.000 0.570 198 V N 2.021 121.910 119.914 -0.042 0.000 2.488 198 V HA 0.334 4.454 4.120 -0.000 0.000 0.293 198 V C -0.182 175.893 176.094 -0.032 0.000 1.027 198 V CA -0.857 61.407 62.300 -0.060 0.000 0.862 198 V CB 1.477 33.207 31.823 -0.154 0.000 1.008 198 V HN 0.746 nan 8.190 nan 0.000 0.428 199 K N 3.047 123.503 120.400 0.094 0.000 2.182 199 K HA 0.898 5.218 4.320 -0.000 0.000 0.262 199 K C -0.394 176.224 176.600 0.030 0.000 0.957 199 K CA -0.422 55.910 56.287 0.075 0.000 0.842 199 K CB 2.361 35.049 32.500 0.312 0.000 1.099 199 K HN 0.808 nan 8.250 nan 0.000 0.438 200 A N 2.851 125.592 122.820 -0.131 0.000 2.381 200 A HA 0.576 4.896 4.320 -0.000 0.000 0.299 200 A C -1.830 175.715 177.584 -0.064 0.000 1.049 200 A CA -0.661 51.367 52.037 -0.016 0.000 0.715 200 A CB 0.609 19.559 19.000 -0.084 0.000 1.222 200 A HN 0.590 nan 8.150 nan 0.000 0.428 201 Y N 1.428 121.715 120.300 -0.022 0.000 2.364 201 Y HA 0.655 5.205 4.550 -0.000 0.000 0.340 201 Y C -0.049 175.882 175.900 0.051 0.000 0.975 201 Y CA -1.037 57.087 58.100 0.041 0.000 1.089 201 Y CB 1.814 40.306 38.460 0.053 0.000 1.192 201 Y HN 0.518 nan 8.280 nan 0.000 0.454 202 I N 4.504 125.195 120.570 0.201 0.000 2.439 202 I HA 0.213 4.383 4.170 -0.000 0.000 0.285 202 I C -1.069 175.196 176.117 0.247 0.000 1.021 202 I CA -0.774 60.631 61.300 0.176 0.000 1.091 202 I CB 1.316 39.368 38.000 0.088 0.000 1.242 202 I HN 0.395 nan 8.210 nan 0.000 0.439 203 F N 8.134 128.129 119.950 0.076 0.000 2.396 203 F HA 0.691 5.218 4.527 -0.000 0.000 0.343 203 F C -0.947 174.880 175.800 0.044 0.000 1.104 203 F CA -0.765 57.274 58.000 0.065 0.000 1.161 203 F CB 0.776 39.815 39.000 0.065 0.000 1.146 203 F HN 0.190 nan 8.300 nan 0.000 0.522 204 L N 5.461 126.437 121.223 -0.411 0.000 2.422 204 L HA 0.643 4.983 4.340 -0.000 0.000 0.264 204 L C 0.746 177.238 176.870 -0.629 0.000 0.984 204 L CA -0.678 53.917 54.840 -0.408 0.000 0.819 204 L CB 1.366 43.329 42.059 -0.161 0.000 1.330 204 L HN 0.901 nan 8.230 nan 0.000 0.410 205 G N 1.376 109.890 108.800 -0.477 0.000 2.672 205 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.356 205 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.356 205 G C 0.328 174.945 174.900 -0.470 0.000 1.312 205 G CA 1.477 46.358 45.100 -0.364 0.000 0.980 205 G HN 0.971 nan 8.290 nan 0.000 0.540 206 E N -4.161 115.922 120.200 -0.195 0.000 2.337 206 E HA 0.092 4.442 4.350 -0.000 0.000 0.290 206 E C 1.142 177.759 176.600 0.028 0.000 1.068 206 E CA 0.193 56.583 56.400 -0.018 0.000 2.188 206 E CB -0.590 29.170 29.700 0.099 0.000 2.368 206 E HN 0.714 nan 8.360 nan 0.000 1.154 207 V N 0.000 119.928 119.914 0.024 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.313 62.300 0.022 0.000 1.235 207 V CB 0.000 31.831 31.823 0.013 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556