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 1c9u_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVPLTPSQFA KAKSENFDKK VILSNLNKPH ALLWGPDNQI WLTERATGKI DATA SEQUENCE LRVNPESGSV KTVFQVPEIV NDADGQNGLL GFAFHPDFKN NPYIYISGTF DATA SEQUENCE KNPKXXXXXX PNQTIIRRYT YNKSTDTLEK PVDLLAGLPS SKDHQSGRLV DATA SEQUENCE IGPDQKIYYT IGDQGRNQLA YLFLPNQAQH TPTQQELNGK DYHTYMGKVL DATA SEQUENCE RLNLDGSIPK DNPSFNGVVS HIYTLGHRNP QGLAFTPNGK LLQSEQGPNS DATA SEQUENCE DDEINLIVKG GNYGWPNVAG YKDDSGYAYA NYSAAANKSI KDLAQNGVKV DATA SEQUENCE AAGVPVTKES EWTGKNFVPP LKTLYTVQDT YNYNDPTcGE MTYIcWPTVA DATA SEQUENCE PSSAYVYKGG KKAITGWENT LLVPSLKRGV IFRIKLDPTY STTYDDAVPM DATA SEQUENCE FKSNNRYRDV IASPDGNVLY VLTDTAGNVQ KDDGSVTNTL ENPGSLIKFT 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.461 176.300 0.269 0.000 2.045 1 D CA 0.000 54.126 54.000 0.210 0.000 0.868 1 D CB 0.000 40.920 40.800 0.200 0.000 0.688 2 V N 1.719 121.712 119.914 0.132 0.000 2.481 2 V HA 0.416 4.536 4.120 -0.000 0.000 0.286 2 V C -2.047 173.815 176.094 -0.386 0.000 1.042 2 V CA -1.416 60.861 62.300 -0.039 0.000 0.928 2 V CB 1.281 33.076 31.823 -0.048 0.000 0.986 2 V HN 0.397 nan 8.190 nan 0.000 0.462 3 P HA 0.086 nan 4.420 nan 0.000 0.262 3 P C -0.357 176.547 177.300 -0.660 0.000 1.182 3 P CA 0.188 62.524 63.100 -1.274 0.000 0.761 3 P CB 0.303 31.675 31.700 -0.546 0.000 0.795 4 L N 2.482 123.326 121.223 -0.631 0.000 2.417 4 L HA 0.251 4.591 4.340 -0.000 0.000 0.268 4 L C 1.429 178.229 176.870 -0.117 0.000 1.158 4 L CA -0.242 54.380 54.840 -0.363 0.000 0.819 4 L CB 0.340 41.989 42.059 -0.684 0.000 1.112 4 L HN 0.416 nan 8.230 nan 0.000 0.458 5 T N -1.242 113.268 114.554 -0.072 0.000 2.874 5 T HA 0.272 4.622 4.350 -0.000 0.000 0.281 5 T C -1.869 172.942 174.700 0.185 0.000 0.994 5 T CA -1.819 60.320 62.100 0.064 0.000 1.015 5 T CB 1.283 70.165 68.868 0.023 0.000 1.028 5 T HN 0.342 nan 8.240 nan 0.000 0.523 6 P HA -0.112 nan 4.420 nan 0.000 0.217 6 P C 1.758 179.163 177.300 0.176 0.000 1.151 6 P CA 1.131 64.362 63.100 0.219 0.000 0.849 6 P CB -0.183 31.587 31.700 0.118 0.000 0.787 7 S N -0.331 115.428 115.700 0.098 0.000 2.348 7 S HA -0.226 4.244 4.470 -0.000 0.000 0.221 7 S C 1.990 176.617 174.600 0.045 0.000 1.033 7 S CA 1.337 59.573 58.200 0.060 0.000 1.010 7 S CB -0.940 62.277 63.200 0.029 0.000 0.891 7 S HN 0.348 nan 8.310 nan 0.000 0.442 8 Q N -0.193 119.604 119.800 -0.005 0.000 2.135 8 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 8 Q C 1.849 177.796 176.000 -0.089 0.000 0.981 8 Q CA 1.465 57.213 55.803 -0.091 0.000 0.856 8 Q CB -0.363 28.255 28.738 -0.199 0.000 0.902 8 Q HN 0.525 nan 8.270 nan 0.000 0.425 9 F N 0.439 120.408 119.950 0.032 0.000 2.146 9 F HA -0.168 4.360 4.527 0.001 0.000 0.298 9 F C 2.460 178.264 175.800 0.006 0.000 1.096 9 F CA 0.758 58.773 58.000 0.025 0.000 1.275 9 F CB -0.259 38.765 39.000 0.040 0.000 1.008 9 F HN 0.076 nan 8.300 nan 0.000 0.480 10 A N 0.726 123.665 122.820 0.199 0.000 1.972 10 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 10 A C 1.923 179.552 177.584 0.076 0.000 1.169 10 A CA 2.005 54.111 52.037 0.115 0.000 0.635 10 A CB -0.698 18.353 19.000 0.086 0.000 0.810 10 A HN 0.465 nan 8.150 nan 0.000 0.446 11 K N -0.210 120.222 120.400 0.053 0.000 2.487 11 K HA 0.422 4.742 4.320 -0.000 0.000 0.192 11 K C 0.563 177.172 176.600 0.016 0.000 1.027 11 K CA 0.924 57.228 56.287 0.029 0.000 1.054 11 K CB -0.199 32.308 32.500 0.012 0.000 0.824 11 K HN 0.182 nan 8.250 nan 0.000 0.510 12 A N 1.648 124.480 122.820 0.020 0.000 3.215 12 A HA 0.217 4.537 4.320 -0.000 0.000 0.269 12 A C 0.459 178.033 177.584 -0.017 0.000 1.517 12 A CA -0.652 51.374 52.037 -0.019 0.000 1.221 12 A CB -0.092 18.887 19.000 -0.035 0.000 1.160 12 A HN 0.112 nan 8.150 nan 0.000 0.620 13 K N 0.271 120.679 120.400 0.013 0.000 2.361 13 K HA 0.077 4.397 4.320 -0.000 0.000 0.196 13 K C 0.267 176.899 176.600 0.052 0.000 1.039 13 K CA 0.462 56.782 56.287 0.054 0.000 1.001 13 K CB 0.031 32.579 32.500 0.080 0.000 0.795 13 K HN 0.537 nan 8.250 nan 0.000 0.495 14 S N 2.372 118.065 115.700 -0.011 0.000 3.625 14 S HA -0.079 4.391 4.470 -0.000 0.000 0.426 14 S C 0.764 175.483 174.600 0.199 0.000 0.884 14 S CA 0.524 58.731 58.200 0.013 0.000 1.322 14 S CB -0.833 62.163 63.200 -0.339 0.000 0.905 14 S HN 0.354 nan 8.310 nan 0.000 0.586 15 E N 1.758 122.045 120.200 0.146 0.000 2.204 15 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 15 E C 1.587 178.277 176.600 0.151 0.000 0.989 15 E CA 0.984 57.469 56.400 0.141 0.000 0.824 15 E CB -0.428 29.323 29.700 0.085 0.000 0.756 15 E HN 0.971 nan 8.360 nan 0.000 0.477 16 N N 0.430 119.222 118.700 0.153 0.000 2.501 16 N HA -0.061 4.679 4.740 -0.000 0.000 0.195 16 N C -0.518 174.977 175.510 -0.026 0.000 1.213 16 N CA 0.115 53.192 53.050 0.045 0.000 0.864 16 N CB -0.319 38.162 38.487 -0.010 0.000 0.999 16 N HN -0.004 nan 8.380 nan 0.000 0.454 17 F N 0.340 120.375 119.950 0.142 0.000 2.565 17 F HA 0.319 4.846 4.527 0.000 0.000 0.313 17 F C -0.293 175.631 175.800 0.208 0.000 1.091 17 F CA -1.127 57.000 58.000 0.212 0.000 0.915 17 F CB 1.663 40.928 39.000 0.442 0.000 1.208 17 F HN -0.193 nan 8.300 nan 0.000 0.453 18 D N 2.885 123.471 120.400 0.309 0.000 2.249 18 D HA 0.125 4.765 4.640 -0.000 0.000 0.246 18 D C -0.350 176.055 176.300 0.175 0.000 1.114 18 D CA -0.273 53.841 54.000 0.191 0.000 0.854 18 D CB 1.787 42.638 40.800 0.084 0.000 1.132 18 D HN 0.406 nan 8.370 nan 0.000 0.461 19 K N 2.134 122.604 120.400 0.117 0.000 2.172 19 K HA 0.329 4.649 4.320 -0.000 0.000 0.276 19 K C -0.663 175.847 176.600 -0.151 0.000 1.013 19 K CA -0.564 55.660 56.287 -0.105 0.000 0.913 19 K CB 0.879 33.382 32.500 0.004 0.000 1.055 19 K HN 0.219 nan 8.250 nan 0.000 0.461 20 K N 3.692 123.927 120.400 -0.274 0.000 2.690 20 K HA 0.160 4.480 4.320 -0.000 0.000 0.264 20 K C -1.615 174.882 176.600 -0.172 0.000 1.040 20 K CA -0.641 55.550 56.287 -0.160 0.000 0.946 20 K CB 1.524 33.966 32.500 -0.096 0.000 1.268 20 K HN 0.364 nan 8.250 nan 0.000 0.473 21 V N 6.496 126.336 119.914 -0.123 0.000 2.521 21 V HA 0.081 4.201 4.120 -0.000 0.000 0.286 21 V C 1.375 177.441 176.094 -0.048 0.000 1.034 21 V CA 0.250 62.495 62.300 -0.091 0.000 1.045 21 V CB 0.661 32.447 31.823 -0.061 0.000 0.974 21 V HN 0.785 nan 8.190 nan 0.000 0.480 22 I N 4.075 124.629 120.570 -0.026 0.000 2.556 22 I HA 0.162 4.332 4.170 -0.000 0.000 0.251 22 I C 0.576 176.687 176.117 -0.010 0.000 1.105 22 I CA 0.852 62.152 61.300 -0.001 0.000 1.436 22 I CB 0.223 38.247 38.000 0.039 0.000 1.139 22 I HN 0.374 nan 8.210 nan 0.000 0.438 23 L N -0.701 120.516 121.223 -0.010 0.000 2.341 23 L HA 0.364 4.704 4.340 -0.000 0.000 0.267 23 L C 0.323 177.184 176.870 -0.014 0.000 1.009 23 L CA -0.119 54.712 54.840 -0.015 0.000 0.819 23 L CB 2.367 44.416 42.059 -0.017 0.000 1.323 23 L HN -0.073 nan 8.230 nan 0.000 0.425 24 S N -0.081 115.610 115.700 -0.015 0.000 3.056 24 S HA 0.040 4.510 4.470 -0.000 0.000 0.255 24 S C 0.442 175.035 174.600 -0.012 0.000 1.079 24 S CA -0.152 58.040 58.200 -0.013 0.000 0.810 24 S CB 0.170 63.361 63.200 -0.015 0.000 0.810 24 S HN 0.673 nan 8.310 nan 0.000 0.477 25 N N 2.031 120.721 118.700 -0.016 0.000 2.663 25 N HA 0.345 5.085 4.740 -0.000 0.000 0.250 25 N C -1.193 174.307 175.510 -0.017 0.000 1.129 25 N CA 0.083 53.124 53.050 -0.016 0.000 0.995 25 N CB -0.192 38.283 38.487 -0.019 0.000 1.324 25 N HN 0.233 nan 8.380 nan 0.000 0.512 26 L N 1.555 122.771 121.223 -0.011 0.000 2.362 26 L HA 0.432 4.772 4.340 -0.000 0.000 0.271 26 L C -0.184 176.682 176.870 -0.006 0.000 1.002 26 L CA -1.170 53.664 54.840 -0.010 0.000 0.818 26 L CB 1.702 43.759 42.059 -0.003 0.000 1.298 26 L HN 0.353 nan 8.230 nan 0.000 0.420 27 N N 3.532 122.226 118.700 -0.011 0.000 2.500 27 N HA 0.146 4.886 4.740 -0.000 0.000 0.236 27 N C -0.735 174.777 175.510 0.002 0.000 1.022 27 N CA -0.228 52.816 53.050 -0.009 0.000 0.935 27 N CB 0.211 38.686 38.487 -0.020 0.000 1.147 27 N HN 0.450 nan 8.380 nan 0.000 0.512 28 K N 1.268 121.678 120.400 0.016 0.000 3.689 28 K HA -0.140 4.180 4.320 -0.000 0.000 0.276 28 K C -2.362 174.277 176.600 0.065 0.000 0.932 28 K CA 0.127 56.439 56.287 0.040 0.000 0.758 28 K CB -1.155 31.364 32.500 0.033 0.000 1.500 28 K HN 0.512 nan 8.250 nan 0.000 0.448 29 P HA -0.057 nan 4.420 nan 0.000 0.267 29 P C -0.059 177.316 177.300 0.125 0.000 1.209 29 P CA 0.577 63.721 63.100 0.074 0.000 0.763 29 P CB 0.946 32.677 31.700 0.053 0.000 0.816 30 H N 3.723 122.813 119.070 0.034 0.000 2.320 30 H HA 0.481 5.038 4.556 0.002 0.000 0.318 30 H C 0.193 175.575 175.328 0.090 0.000 1.098 30 H CA 0.828 56.909 56.048 0.055 0.000 1.569 30 H CB 0.351 30.139 29.762 0.044 0.000 1.506 30 H HN 0.500 nan 8.280 nan 0.000 0.632 31 A N 0.865 123.807 122.820 0.204 0.000 2.356 31 A HA 0.611 4.931 4.320 -0.000 0.000 0.323 31 A C -1.246 176.493 177.584 0.258 0.000 1.119 31 A CA -0.598 51.561 52.037 0.203 0.000 0.790 31 A CB 0.752 19.950 19.000 0.330 0.000 1.273 31 A HN 0.505 nan 8.150 nan 0.000 0.452 32 L N 0.013 121.384 121.223 0.247 0.000 2.401 32 L HA 0.951 5.291 4.340 -0.000 0.000 0.266 32 L C -1.591 175.455 176.870 0.292 0.000 0.991 32 L CA -0.718 54.289 54.840 0.278 0.000 0.818 32 L CB 1.689 43.857 42.059 0.181 0.000 1.321 32 L HN 0.589 nan 8.230 nan 0.000 0.413 33 L N 2.019 123.460 121.223 0.363 0.000 2.393 33 L HA 0.427 4.767 4.340 -0.000 0.000 0.260 33 L C -1.159 175.900 176.870 0.315 0.000 1.002 33 L CA -0.433 54.594 54.840 0.312 0.000 0.818 33 L CB 2.765 44.962 42.059 0.230 0.000 1.369 33 L HN 0.743 nan 8.230 nan 0.000 0.412 34 W N 2.849 124.200 121.300 0.084 0.000 2.433 34 W HA 0.345 5.005 4.660 0.000 0.000 0.331 34 W C 0.330 176.749 176.519 -0.166 0.000 1.110 34 W CA -0.466 56.882 57.345 0.005 0.000 1.450 34 W CB 1.094 30.558 29.460 0.007 0.000 1.348 34 W HN 0.622 nan 8.180 nan 0.000 0.415 35 G N 6.493 115.036 108.800 -0.428 0.000 2.614 35 G HA2 0.001 3.961 3.960 -0.000 0.000 0.239 35 G HA3 0.001 3.961 3.960 -0.000 0.000 0.239 35 G C -1.466 172.998 174.900 -0.727 0.000 1.240 35 G CA -0.782 43.725 45.100 -0.988 0.000 0.842 35 G HN 0.399 nan 8.290 nan 0.000 0.584 36 P HA -0.023 nan 4.420 nan 0.000 0.239 36 P C 0.255 177.396 177.300 -0.265 0.000 1.184 36 P CA 0.970 63.754 63.100 -0.526 0.000 0.760 36 P CB 0.251 31.555 31.700 -0.659 0.000 0.884 37 D N -2.111 118.136 120.400 -0.254 0.000 2.402 37 D HA 0.017 4.657 4.640 -0.000 0.000 0.216 37 D C 0.335 176.579 176.300 -0.094 0.000 1.128 37 D CA -0.727 53.220 54.000 -0.089 0.000 0.833 37 D CB -0.986 39.815 40.800 0.002 0.000 0.971 37 D HN -0.119 nan 8.370 nan 0.000 0.503 38 N N 0.593 119.198 118.700 -0.157 0.000 2.776 38 N HA -0.154 4.586 4.740 -0.000 0.000 0.250 38 N C -0.887 174.277 175.510 -0.577 0.000 1.112 38 N CA 0.698 53.654 53.050 -0.156 0.000 0.733 38 N CB -0.767 37.815 38.487 0.157 0.000 1.097 38 N HN 0.518 nan 8.380 nan 0.000 0.558 39 Q N 0.153 119.576 119.800 -0.629 0.000 2.345 39 Q HA 0.499 4.839 4.340 -0.000 0.000 0.268 39 Q C 0.332 175.976 176.000 -0.593 0.000 1.054 39 Q CA -0.641 54.828 55.803 -0.557 0.000 0.835 39 Q CB 1.926 30.503 28.738 -0.269 0.000 1.339 39 Q HN 0.229 nan 8.270 nan 0.000 0.447 40 I N 1.541 121.770 120.570 -0.569 0.000 2.396 40 I HA 0.121 4.291 4.170 -0.000 0.000 0.289 40 I C -0.814 175.309 176.117 0.010 0.000 1.056 40 I CA -0.218 60.899 61.300 -0.305 0.000 1.365 40 I CB 0.305 38.080 38.000 -0.375 0.000 1.407 40 I HN 0.315 nan 8.210 nan 0.000 0.509 41 W N 8.189 129.491 121.300 0.004 0.000 2.376 41 W HA 0.574 5.233 4.660 -0.002 0.000 0.312 41 W C -0.511 176.169 176.519 0.269 0.000 1.060 41 W CA -0.747 56.716 57.345 0.197 0.000 1.221 41 W CB 1.012 30.779 29.460 0.510 0.000 1.281 41 W HN 0.196 nan 8.180 nan 0.000 0.456 42 L N 0.586 121.964 121.223 0.259 0.000 2.256 42 L HA 1.017 5.357 4.340 -0.000 0.000 0.261 42 L C 0.135 176.954 176.870 -0.086 0.000 1.022 42 L CA -0.890 54.035 54.840 0.141 0.000 0.828 42 L CB 1.466 43.579 42.059 0.090 0.000 1.374 42 L HN 0.274 nan 8.230 nan 0.000 0.436 43 T N -2.963 111.534 114.554 -0.095 0.000 2.916 43 T HA 0.665 5.015 4.350 -0.000 0.000 0.292 43 T C -0.671 174.006 174.700 -0.038 0.000 1.055 43 T CA -0.692 61.310 62.100 -0.164 0.000 1.009 43 T CB 1.690 70.419 68.868 -0.232 0.000 1.118 43 T HN 0.718 nan 8.240 nan 0.000 0.497 44 E N 0.851 121.017 120.200 -0.056 0.000 2.141 44 E HA 0.282 4.632 4.350 -0.000 0.000 0.259 44 E C 0.817 177.394 176.600 -0.038 0.000 0.883 44 E CA -0.648 55.736 56.400 -0.026 0.000 0.744 44 E CB 2.144 31.819 29.700 -0.041 0.000 1.150 44 E HN 0.692 nan 8.360 nan 0.000 0.420 45 R N 2.935 123.424 120.500 -0.019 0.000 2.080 45 R HA -0.225 4.115 4.340 -0.000 0.000 0.236 45 R C 1.897 178.147 176.300 -0.084 0.000 1.137 45 R CA 2.136 58.185 56.100 -0.085 0.000 0.943 45 R CB -0.095 30.134 30.300 -0.119 0.000 0.846 45 R HN 0.575 nan 8.270 nan 0.000 0.431 46 A N -0.186 122.601 122.820 -0.055 0.000 1.858 46 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 46 A C 2.272 179.820 177.584 -0.060 0.000 1.190 46 A CA 2.170 54.174 52.037 -0.054 0.000 0.617 46 A CB -1.033 17.946 19.000 -0.035 0.000 0.827 46 A HN 0.666 nan 8.150 nan 0.000 0.443 47 T N -4.533 109.987 114.554 -0.057 0.000 2.978 47 T HA 0.363 4.713 4.350 -0.000 0.000 0.262 47 T C 1.508 176.162 174.700 -0.076 0.000 1.063 47 T CA 1.288 63.350 62.100 -0.063 0.000 1.140 47 T CB -0.177 68.653 68.868 -0.062 0.000 0.886 47 T HN 1.818 nan 8.240 nan 0.000 0.470 48 G N 1.458 110.210 108.800 -0.079 0.000 2.132 48 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.234 48 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.234 48 G C -0.104 174.735 174.900 -0.102 0.000 0.989 48 G CA 0.017 45.070 45.100 -0.077 0.000 0.676 48 G HN 0.682 nan 8.290 nan 0.000 0.522 49 K N -0.212 120.123 120.400 -0.108 0.000 2.237 49 K HA 0.589 4.909 4.320 -0.000 0.000 0.270 49 K C 0.335 176.865 176.600 -0.116 0.000 1.015 49 K CA -0.214 56.002 56.287 -0.117 0.000 0.949 49 K CB 1.020 33.459 32.500 -0.102 0.000 0.976 49 K HN 0.243 nan 8.250 nan 0.000 0.472 50 I N 4.928 125.447 120.570 -0.085 0.000 2.428 50 I HA 0.184 4.354 4.170 -0.000 0.000 0.279 50 I C -0.333 175.744 176.117 -0.067 0.000 1.040 50 I CA -0.472 60.772 61.300 -0.094 0.000 1.171 50 I CB 0.542 38.550 38.000 0.013 0.000 1.312 50 I HN 0.311 nan 8.210 nan 0.000 0.470 51 L N 5.493 126.654 121.223 -0.103 0.000 2.421 51 L HA 0.541 4.881 4.340 -0.000 0.000 0.263 51 L C 0.384 177.090 176.870 -0.274 0.000 1.122 51 L CA -0.670 54.078 54.840 -0.153 0.000 0.804 51 L CB 0.812 42.802 42.059 -0.115 0.000 1.150 51 L HN 0.554 nan 8.230 nan 0.000 0.457 52 R N 1.210 121.467 120.500 -0.403 0.000 2.467 52 R HA 0.468 4.808 4.340 -0.000 0.000 0.299 52 R C -1.694 174.376 176.300 -0.383 0.000 1.120 52 R CA -0.414 55.304 56.100 -0.637 0.000 0.940 52 R CB 1.429 31.091 30.300 -1.062 0.000 1.161 52 R HN 0.439 nan 8.270 nan 0.000 0.506 53 V N 4.163 123.899 119.914 -0.296 0.000 2.465 53 V HA 0.166 4.286 4.120 -0.000 0.000 0.279 53 V C 0.443 176.396 176.094 -0.235 0.000 1.045 53 V CA -0.865 61.306 62.300 -0.214 0.000 0.938 53 V CB 1.415 33.145 31.823 -0.156 0.000 0.986 53 V HN 0.668 nan 8.190 nan 0.000 0.467 54 N N 6.611 125.207 118.700 -0.174 0.000 2.416 54 N HA 0.119 4.859 4.740 -0.000 0.000 0.265 54 N C -1.826 173.615 175.510 -0.116 0.000 1.195 54 N CA -1.295 51.666 53.050 -0.148 0.000 0.943 54 N CB 1.826 40.257 38.487 -0.094 0.000 1.115 54 N HN 0.324 nan 8.380 nan 0.000 0.481 55 P HA -0.052 nan 4.420 nan 0.000 0.225 55 P C 0.567 177.930 177.300 0.104 0.000 1.148 55 P CA 1.008 64.066 63.100 -0.069 0.000 0.779 55 P CB 0.371 31.982 31.700 -0.147 0.000 0.780 56 E N -1.556 118.682 120.200 0.063 0.000 2.460 56 E HA 0.094 4.444 4.350 -0.000 0.000 0.200 56 E C 1.023 177.651 176.600 0.047 0.000 1.011 56 E CA 0.297 56.747 56.400 0.083 0.000 0.912 56 E CB 0.433 30.179 29.700 0.077 0.000 0.953 56 E HN 0.077 nan 8.360 nan 0.000 0.494 57 S N -1.675 114.036 115.700 0.019 0.000 2.741 57 S HA 0.249 4.718 4.470 -0.000 0.000 0.245 57 S C 1.107 175.706 174.600 -0.003 0.000 1.083 57 S CA 0.342 58.545 58.200 0.006 0.000 0.873 57 S CB 1.620 64.816 63.200 -0.008 0.000 0.814 57 S HN 0.368 nan 8.310 nan 0.000 0.476 58 G N 2.387 111.177 108.800 -0.016 0.000 2.163 58 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.213 58 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.213 58 G C 0.117 174.991 174.900 -0.044 0.000 0.991 58 G CA 0.074 45.160 45.100 -0.024 0.000 0.653 58 G HN 0.869 nan 8.290 nan 0.000 0.518 59 S N -0.346 115.323 115.700 -0.052 0.000 2.531 59 S HA 0.663 5.133 4.470 -0.000 0.000 0.279 59 S C 0.117 174.663 174.600 -0.089 0.000 1.305 59 S CA -0.062 58.101 58.200 -0.061 0.000 1.058 59 S CB 2.404 65.570 63.200 -0.056 0.000 0.899 59 S HN 1.147 nan 8.310 nan 0.000 0.493 60 V N 3.371 123.233 119.914 -0.087 0.000 2.604 60 V HA 0.688 4.808 4.120 -0.000 0.000 0.305 60 V C -0.227 175.801 176.094 -0.110 0.000 1.043 60 V CA -0.931 61.302 62.300 -0.111 0.000 0.888 60 V CB 1.592 33.358 31.823 -0.095 0.000 0.995 60 V HN 1.079 nan 8.190 nan 0.000 0.429 61 K N 0.939 121.253 120.400 -0.143 0.000 2.427 61 K HA 0.612 4.932 4.320 -0.000 0.000 0.252 61 K C -0.801 175.715 176.600 -0.141 0.000 0.931 61 K CA -0.445 55.766 56.287 -0.126 0.000 0.793 61 K CB 1.998 34.428 32.500 -0.117 0.000 1.211 61 K HN 0.491 nan 8.250 nan 0.000 0.426 62 T N 3.315 117.808 114.554 -0.101 0.000 2.848 62 T HA 0.054 4.404 4.350 -0.000 0.000 0.283 62 T C 1.364 176.028 174.700 -0.060 0.000 0.919 62 T CA -0.562 61.484 62.100 -0.090 0.000 1.071 62 T CB 0.550 69.371 68.868 -0.079 0.000 0.912 62 T HN 0.479 nan 8.240 nan 0.000 0.570 63 V N 2.953 122.831 119.914 -0.059 0.000 2.295 63 V HA 0.055 4.175 4.120 -0.000 0.000 0.246 63 V C 0.494 176.694 176.094 0.177 0.000 1.049 63 V CA 1.372 63.690 62.300 0.030 0.000 1.024 63 V CB -0.436 31.403 31.823 0.027 0.000 0.648 63 V HN 0.802 nan 8.190 nan 0.000 0.447 64 F N -1.022 118.902 119.950 -0.043 0.000 2.703 64 F HA 0.534 5.064 4.527 0.006 0.000 0.308 64 F C -0.889 174.859 175.800 -0.088 0.000 1.126 64 F CA -1.042 56.918 58.000 -0.067 0.000 0.959 64 F CB 1.714 40.663 39.000 -0.086 0.000 1.297 64 F HN -0.080 nan 8.300 nan 0.000 0.441 65 Q N 4.352 123.612 119.800 -0.900 0.000 2.309 65 Q HA 0.590 4.930 4.340 -0.000 0.000 0.270 65 Q C -1.641 173.839 176.000 -0.868 0.000 1.023 65 Q CA -0.870 54.562 55.803 -0.619 0.000 0.758 65 Q CB 1.855 30.368 28.738 -0.375 0.000 1.247 65 Q HN 0.609 nan 8.270 nan 0.000 0.455 66 V N 6.509 126.198 119.914 -0.376 0.000 2.485 66 V HA 0.168 4.288 4.120 -0.000 0.000 0.287 66 V C -1.846 174.251 176.094 0.005 0.000 1.022 66 V CA -0.951 61.322 62.300 -0.046 0.000 1.067 66 V CB -0.104 31.874 31.823 0.258 0.000 0.967 66 V HN 0.733 nan 8.190 nan 0.000 0.479 67 P HA 0.214 nan 4.420 nan 0.000 0.275 67 P C 0.133 177.561 177.300 0.214 0.000 1.227 67 P CA 0.017 63.162 63.100 0.074 0.000 0.781 67 P CB 0.882 32.619 31.700 0.062 0.000 0.906 68 E N -0.516 119.775 120.200 0.152 0.000 3.286 68 E HA -0.197 4.152 4.350 -0.000 0.000 0.292 68 E C -0.245 176.498 176.600 0.238 0.000 0.928 68 E CA 0.440 56.960 56.400 0.200 0.000 0.982 68 E CB -2.232 27.604 29.700 0.228 0.000 1.500 68 E HN 0.395 nan 8.360 nan 0.000 0.441 69 I N 0.567 121.211 120.570 0.122 0.000 2.668 69 I HA -0.044 4.126 4.170 -0.000 0.000 0.285 69 I C 0.434 176.500 176.117 -0.085 0.000 1.168 69 I CA 0.431 61.670 61.300 -0.100 0.000 1.424 69 I CB 0.528 38.452 38.000 -0.128 0.000 1.377 69 I HN -0.095 nan 8.210 nan 0.000 0.560 70 V N 6.872 126.701 119.914 -0.141 0.000 2.607 70 V HA 0.386 4.506 4.120 -0.000 0.000 0.289 70 V C 0.037 176.076 176.094 -0.091 0.000 1.053 70 V CA -0.650 61.604 62.300 -0.077 0.000 0.996 70 V CB 1.469 33.261 31.823 -0.051 0.000 0.995 70 V HN 0.861 nan 8.190 nan 0.000 0.476 71 N N 1.549 120.216 118.700 -0.055 0.000 2.542 71 N HA 0.224 4.964 4.740 -0.000 0.000 0.288 71 N C -1.564 173.929 175.510 -0.029 0.000 1.115 71 N CA -0.475 52.544 53.050 -0.051 0.000 0.924 71 N CB 1.505 39.959 38.487 -0.056 0.000 1.526 71 N HN 0.675 nan 8.380 nan 0.000 0.515 72 D N 2.998 123.385 120.400 -0.021 0.000 2.295 72 D HA 0.198 4.838 4.640 -0.000 0.000 0.248 72 D C 0.992 177.285 176.300 -0.012 0.000 1.154 72 D CA -0.066 53.928 54.000 -0.010 0.000 0.857 72 D CB 1.757 42.558 40.800 0.001 0.000 1.117 72 D HN 0.717 nan 8.370 nan 0.000 0.468 73 A N 3.492 126.305 122.820 -0.012 0.000 1.997 73 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 73 A C 1.528 179.106 177.584 -0.011 0.000 1.172 73 A CA 1.704 53.734 52.037 -0.012 0.000 0.645 73 A CB -0.141 18.852 19.000 -0.012 0.000 0.813 73 A HN 0.619 nan 8.150 nan 0.000 0.454 74 D N -1.227 119.165 120.400 -0.013 0.000 2.339 74 D HA 0.235 4.875 4.640 -0.000 0.000 0.217 74 D C 0.900 177.191 176.300 -0.014 0.000 1.050 74 D CA 0.675 54.664 54.000 -0.018 0.000 0.856 74 D CB -0.557 40.226 40.800 -0.029 0.000 0.922 74 D HN 0.314 nan 8.370 nan 0.000 0.518 75 G N -0.339 108.457 108.800 -0.006 0.000 2.552 75 G HA2 0.372 4.332 3.960 -0.000 0.000 0.318 75 G HA3 0.372 4.332 3.960 -0.000 0.000 0.318 75 G C 0.121 175.023 174.900 0.003 0.000 1.240 75 G CA -0.568 44.533 45.100 0.002 0.000 1.002 75 G HN 0.076 nan 8.290 nan 0.000 0.493 76 Q N -0.733 119.072 119.800 0.008 0.000 2.194 76 Q HA 0.106 4.445 4.340 -0.000 0.000 0.214 76 Q C 0.103 176.085 176.000 -0.029 0.000 0.838 76 Q CA -0.460 55.351 55.803 0.013 0.000 0.972 76 Q CB 0.388 29.155 28.738 0.048 0.000 1.131 76 Q HN 0.663 nan 8.270 nan 0.000 0.498 77 N N -0.199 118.477 118.700 -0.039 0.000 2.413 77 N HA 0.622 5.362 4.740 -0.000 0.000 0.266 77 N C 0.561 176.002 175.510 -0.115 0.000 1.238 77 N CA 0.419 53.426 53.050 -0.072 0.000 0.972 77 N CB 0.706 39.161 38.487 -0.054 0.000 1.210 77 N HN 0.049 nan 8.380 nan 0.000 0.547 78 G N -1.660 107.046 108.800 -0.156 0.000 2.236 78 G HA2 0.079 4.039 3.960 -0.000 0.000 0.231 78 G HA3 0.079 4.039 3.960 -0.000 0.000 0.231 78 G C -1.703 173.064 174.900 -0.221 0.000 1.334 78 G CA -0.445 44.542 45.100 -0.187 0.000 1.137 78 G HN 0.760 nan 8.290 nan 0.000 0.482 79 L N 1.794 122.907 121.223 -0.183 0.000 2.369 79 L HA 0.698 5.038 4.340 -0.000 0.000 0.279 79 L C 0.778 177.568 176.870 -0.134 0.000 1.108 79 L CA 0.230 54.994 54.840 -0.126 0.000 0.852 79 L CB 0.180 42.195 42.059 -0.073 0.000 1.169 79 L HN 0.603 nan 8.230 nan 0.000 0.452 80 L N 3.719 124.910 121.223 -0.052 0.000 2.924 80 L HA 0.467 4.807 4.340 -0.000 0.000 0.172 80 L C 1.287 178.270 176.870 0.189 0.000 1.292 80 L CA 0.255 55.080 54.840 -0.026 0.000 0.870 80 L CB -0.884 41.179 42.059 0.007 0.000 1.305 80 L HN 0.732 nan 8.230 nan 0.000 0.535 81 G N -0.057 108.915 108.800 0.288 0.000 2.484 81 G HA2 0.212 4.172 3.960 -0.000 0.000 0.235 81 G HA3 0.212 4.172 3.960 -0.000 0.000 0.235 81 G C -1.284 173.851 174.900 0.392 0.000 1.282 81 G CA 0.302 45.623 45.100 0.369 0.000 0.857 81 G HN 0.122 nan 8.290 nan 0.000 0.571 82 F N 1.312 121.354 119.950 0.154 0.000 2.911 82 F HA 0.572 5.101 4.527 0.003 0.000 0.349 82 F C -0.488 175.318 175.800 0.011 0.000 1.222 82 F CA -0.765 57.276 58.000 0.070 0.000 1.164 82 F CB 0.778 39.815 39.000 0.062 0.000 1.454 82 F HN 0.907 nan 8.300 nan 0.000 0.616 83 A N 4.614 127.202 122.820 -0.387 0.000 2.594 83 A HA 0.855 5.175 4.320 -0.000 0.000 0.291 83 A C -2.027 175.272 177.584 -0.476 0.000 1.105 83 A CA -0.564 51.218 52.037 -0.426 0.000 0.694 83 A CB 1.164 20.131 19.000 -0.055 0.000 1.291 83 A HN 0.526 nan 8.150 nan 0.000 0.410 84 F N -0.549 119.291 119.950 -0.183 0.000 2.518 84 F HA 0.534 5.062 4.527 0.001 0.000 0.338 84 F C 0.584 176.510 175.800 0.210 0.000 1.065 84 F CA -0.153 57.807 58.000 -0.065 0.000 1.012 84 F CB 1.295 40.062 39.000 -0.389 0.000 1.297 84 F HN 0.757 nan 8.300 nan 0.000 0.489 85 H N 1.801 121.208 119.070 0.562 0.000 2.502 85 H HA 0.250 4.806 4.556 -0.001 0.000 0.327 85 H C -1.876 173.619 175.328 0.279 0.000 1.099 85 H CA -1.667 54.643 56.048 0.437 0.000 1.323 85 H CB 1.413 31.476 29.762 0.501 0.000 1.450 85 H HN 0.154 nan 8.280 nan 0.000 0.502 86 P HA -0.216 nan 4.420 nan 0.000 0.217 86 P C 0.006 177.385 177.300 0.133 0.000 1.158 86 P CA 1.637 64.712 63.100 -0.042 0.000 0.887 86 P CB 0.204 31.788 31.700 -0.192 0.000 0.792 87 D N -2.104 118.496 120.400 0.333 0.000 2.590 87 D HA 0.099 4.739 4.640 -0.000 0.000 0.280 87 D C 0.683 177.164 176.300 0.301 0.000 1.197 87 D CA -0.746 53.423 54.000 0.282 0.000 0.967 87 D CB -0.830 40.099 40.800 0.214 0.000 0.987 87 D HN -0.167 nan 8.370 nan 0.000 0.508 88 F N 1.995 122.012 119.950 0.111 0.000 2.095 88 F HA -0.190 4.337 4.527 -0.001 0.000 0.298 88 F C 1.868 177.658 175.800 -0.017 0.000 1.104 88 F CA 1.461 59.478 58.000 0.028 0.000 1.232 88 F CB 0.184 39.126 39.000 -0.097 0.000 0.987 88 F HN 0.124 nan 8.300 nan 0.000 0.475 89 K N 0.085 120.552 120.400 0.111 0.000 2.107 89 K HA -0.255 4.065 4.320 -0.000 0.000 0.211 89 K C 1.663 178.232 176.600 -0.053 0.000 1.049 89 K CA 2.226 58.532 56.287 0.030 0.000 0.927 89 K CB -0.590 31.940 32.500 0.051 0.000 0.714 89 K HN 0.265 nan 8.250 nan 0.000 0.452 90 N N -0.808 117.867 118.700 -0.042 0.000 2.415 90 N HA 0.062 4.802 4.740 -0.000 0.000 0.174 90 N C -0.723 174.706 175.510 -0.135 0.000 1.048 90 N CA 0.352 53.365 53.050 -0.063 0.000 0.895 90 N CB 0.451 38.933 38.487 -0.007 0.000 1.036 90 N HN 0.165 nan 8.380 nan 0.000 0.449 91 N N 0.506 119.091 118.700 -0.192 0.000 2.716 91 N HA 0.218 4.958 4.740 -0.000 0.000 0.253 91 N C -2.798 172.377 175.510 -0.558 0.000 1.170 91 N CA -1.131 51.738 53.050 -0.302 0.000 0.807 91 N CB 2.084 40.327 38.487 -0.407 0.000 1.183 91 N HN 0.032 nan 8.380 nan 0.000 0.524 92 P HA 0.054 nan 4.420 nan 0.000 0.237 92 P C -1.283 175.417 177.300 -0.999 0.000 1.788 92 P CA 0.261 62.450 63.100 -1.518 0.000 1.061 92 P CB -0.399 30.707 31.700 -0.990 0.000 1.967 93 Y N 1.152 121.308 120.300 -0.239 0.000 2.485 93 Y HA 0.551 5.100 4.550 -0.001 0.000 0.345 93 Y C 0.742 176.730 175.900 0.147 0.000 0.998 93 Y CA -1.151 56.916 58.100 -0.054 0.000 1.059 93 Y CB 2.157 40.486 38.460 -0.218 0.000 1.234 93 Y HN 0.017 nan 8.280 nan 0.000 0.461 94 I N 2.674 123.303 120.570 0.098 0.000 2.465 94 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 94 I C -1.389 174.628 176.117 -0.166 0.000 1.014 94 I CA -0.900 60.410 61.300 0.018 0.000 1.093 94 I CB 1.549 39.602 38.000 0.088 0.000 1.267 94 I HN 0.492 nan 8.210 nan 0.000 0.431 95 Y N 6.399 126.759 120.300 0.101 0.000 2.377 95 Y HA 0.683 5.232 4.550 -0.000 0.000 0.339 95 Y C -0.007 175.994 175.900 0.168 0.000 1.011 95 Y CA -0.877 57.292 58.100 0.115 0.000 1.093 95 Y CB 1.626 40.120 38.460 0.057 0.000 1.201 95 Y HN 0.402 nan 8.280 nan 0.000 0.455 96 I N -0.823 119.940 120.570 0.323 0.000 3.264 96 I HA 0.937 5.107 4.170 -0.000 0.000 0.315 96 I C -0.724 175.521 176.117 0.214 0.000 1.154 96 I CA -1.034 60.458 61.300 0.319 0.000 0.962 96 I CB 2.484 40.716 38.000 0.386 0.000 1.265 96 I HN 0.410 nan 8.210 nan 0.000 0.463 97 S N 0.668 116.491 115.700 0.205 0.000 2.548 97 S HA 0.975 5.445 4.470 -0.000 0.000 0.276 97 S C -0.650 174.026 174.600 0.126 0.000 1.129 97 S CA -0.050 58.222 58.200 0.121 0.000 0.931 97 S CB 1.265 64.474 63.200 0.015 0.000 1.068 97 S HN 1.621 nan 8.310 nan 0.000 0.480 98 G N 0.673 109.516 108.800 0.073 0.000 2.692 98 G HA2 0.603 4.563 3.960 -0.000 0.000 0.291 98 G HA3 0.603 4.563 3.960 -0.000 0.000 0.291 98 G C -1.210 173.375 174.900 -0.527 0.000 1.423 98 G CA -0.735 44.194 45.100 -0.286 0.000 0.843 98 G HN 0.759 nan 8.290 nan 0.000 0.486 99 T N 1.352 115.549 114.554 -0.594 0.000 2.723 99 T HA 0.524 4.874 4.350 -0.000 0.000 0.297 99 T C -0.874 173.456 174.700 -0.616 0.000 0.925 99 T CA 0.363 62.217 62.100 -0.411 0.000 1.030 99 T CB -0.211 68.525 68.868 -0.221 0.000 0.905 99 T HN 0.249 nan 8.240 nan 0.000 0.502 100 F N 2.289 122.254 119.950 0.025 0.000 2.546 100 F HA 0.470 4.995 4.527 -0.004 0.000 0.320 100 F C 0.592 176.406 175.800 0.023 0.000 1.076 100 F CA -1.632 56.383 58.000 0.025 0.000 0.928 100 F CB 1.381 40.397 39.000 0.027 0.000 1.189 100 F HN 0.255 nan 8.300 nan 0.000 0.465 101 K N 1.907 122.430 120.400 0.204 0.000 2.380 101 K HA 0.017 4.337 4.320 -0.000 0.000 0.267 101 K C -1.007 175.663 176.600 0.117 0.000 0.990 101 K CA -0.030 56.330 56.287 0.121 0.000 0.946 101 K CB 0.718 33.272 32.500 0.090 0.000 0.937 101 K HN 0.677 nan 8.250 nan 0.000 0.491 102 N N 3.748 122.499 118.700 0.085 0.000 2.558 102 N HA 0.247 4.987 4.740 -0.000 0.000 0.242 102 N C -2.100 173.442 175.510 0.053 0.000 0.979 102 N CA -2.221 50.872 53.050 0.072 0.000 0.931 102 N CB 1.128 39.657 38.487 0.071 0.000 1.122 102 N HN 0.301 nan 8.380 nan 0.000 0.508 103 P HA -0.183 nan 4.420 nan 0.000 0.219 103 P C -0.242 177.076 177.300 0.030 0.000 1.151 103 P CA 1.624 64.744 63.100 0.034 0.000 0.850 103 P CB 0.378 32.093 31.700 0.026 0.000 0.784 112 N N 0.843 119.574 118.700 0.052 0.000 2.453 112 N HA 0.456 5.196 4.740 -0.000 0.000 0.290 112 N C -0.506 175.042 175.510 0.064 0.000 1.250 112 N CA -0.282 52.803 53.050 0.057 0.000 0.815 112 N CB 2.148 40.657 38.487 0.036 0.000 1.381 112 N HN 0.330 nan 8.380 nan 0.000 0.510 113 Q N -1.196 118.656 119.800 0.086 0.000 2.496 113 Q HA 0.704 5.043 4.340 -0.000 0.000 0.286 113 Q C -1.154 174.907 176.000 0.103 0.000 1.103 113 Q CA -0.771 55.090 55.803 0.096 0.000 0.813 113 Q CB 1.356 30.160 28.738 0.111 0.000 1.444 113 Q HN 0.287 nan 8.270 nan 0.000 0.443 114 T N 1.311 115.923 114.554 0.097 0.000 2.792 114 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 114 T C -0.622 174.138 174.700 0.100 0.000 0.990 114 T CA -0.509 61.648 62.100 0.094 0.000 0.960 114 T CB 0.462 69.381 68.868 0.085 0.000 0.939 114 T HN 0.430 nan 8.240 nan 0.000 0.439 115 I N 3.518 124.206 120.570 0.196 0.000 2.465 115 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 115 I C -0.411 175.743 176.117 0.062 0.000 1.014 115 I CA -0.966 60.413 61.300 0.132 0.000 1.093 115 I CB 1.980 40.087 38.000 0.179 0.000 1.267 115 I HN 0.476 nan 8.210 nan 0.000 0.431 116 I N 6.284 126.794 120.570 -0.101 0.000 2.301 116 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 116 I C 0.158 176.240 176.117 -0.058 0.000 1.046 116 I CA -0.171 61.044 61.300 -0.141 0.000 1.282 116 I CB 0.625 38.444 38.000 -0.302 0.000 1.409 116 I HN 0.529 nan 8.210 nan 0.000 0.484 117 R N 6.283 126.786 120.500 0.005 0.000 2.670 117 R HA 0.519 4.859 4.340 -0.000 0.000 0.289 117 R C -0.737 175.499 176.300 -0.107 0.000 0.965 117 R CA -0.882 55.163 56.100 -0.092 0.000 0.899 117 R CB 1.903 32.106 30.300 -0.161 0.000 1.173 117 R HN 0.565 nan 8.270 nan 0.000 0.456 118 R N 3.459 123.821 120.500 -0.231 0.000 2.294 118 R HA 0.243 4.583 4.340 -0.000 0.000 0.319 118 R C -1.434 174.631 176.300 -0.392 0.000 0.984 118 R CA -0.261 55.639 56.100 -0.334 0.000 0.861 118 R CB 0.719 30.815 30.300 -0.340 0.000 1.104 118 R HN 0.558 nan 8.270 nan 0.000 0.451 119 Y N 1.021 121.233 120.300 -0.146 0.000 2.457 119 Y HA 0.286 4.835 4.550 -0.002 0.000 0.333 119 Y C 0.167 176.066 175.900 -0.002 0.000 1.119 119 Y CA -0.492 57.555 58.100 -0.089 0.000 1.143 119 Y CB 2.553 40.927 38.460 -0.143 0.000 1.230 119 Y HN 0.464 nan 8.280 nan 0.000 0.469 120 T N 2.609 117.258 114.554 0.157 0.000 2.756 120 T HA 0.143 4.493 4.350 -0.000 0.000 0.290 120 T C -1.143 173.554 174.700 -0.006 0.000 0.985 120 T CA -0.510 61.603 62.100 0.021 0.000 0.955 120 T CB -0.160 68.716 68.868 0.013 0.000 0.930 120 T HN 0.393 nan 8.240 nan 0.000 0.451 121 Y N 4.252 124.462 120.300 -0.149 0.000 2.436 121 Y HA 0.247 4.796 4.550 -0.001 0.000 0.336 121 Y C 0.507 176.359 175.900 -0.079 0.000 1.049 121 Y CA -0.510 57.574 58.100 -0.026 0.000 1.294 121 Y CB 0.448 39.010 38.460 0.170 0.000 1.179 121 Y HN 0.528 nan 8.280 nan 0.000 0.520 122 N N 6.550 124.940 118.700 -0.516 0.000 2.501 122 N HA 0.089 4.829 4.740 -0.000 0.000 0.245 122 N C 0.478 175.634 175.510 -0.590 0.000 0.974 122 N CA -0.186 52.624 53.050 -0.400 0.000 0.941 122 N CB 0.960 39.302 38.487 -0.242 0.000 1.122 122 N HN 0.762 nan 8.380 nan 0.000 0.507 123 K N 1.561 121.776 120.400 -0.307 0.000 2.057 123 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 123 K C 1.485 178.040 176.600 -0.074 0.000 1.049 123 K CA 0.934 57.175 56.287 -0.076 0.000 0.931 123 K CB -0.023 32.568 32.500 0.152 0.000 0.714 123 K HN 0.446 nan 8.250 nan 0.000 0.440 124 S N 0.397 116.051 115.700 -0.077 0.000 2.359 124 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 124 S C 1.975 176.538 174.600 -0.063 0.000 1.035 124 S CA 2.260 60.429 58.200 -0.052 0.000 1.018 124 S CB -0.299 62.872 63.200 -0.048 0.000 0.876 124 S HN 0.621 nan 8.310 nan 0.000 0.448 125 T N -2.124 112.371 114.554 -0.100 0.000 3.044 125 T HA 0.194 4.544 4.350 -0.000 0.000 0.250 125 T C 0.303 174.944 174.700 -0.098 0.000 1.081 125 T CA 0.722 62.773 62.100 -0.082 0.000 1.040 125 T CB -0.233 68.592 68.868 -0.072 0.000 0.962 125 T HN 0.222 nan 8.240 nan 0.000 0.506 126 D N 0.490 120.782 120.400 -0.179 0.000 2.723 126 D HA -0.136 4.504 4.640 -0.000 0.000 0.236 126 D C -0.253 175.970 176.300 -0.129 0.000 1.138 126 D CA 1.301 55.195 54.000 -0.177 0.000 0.676 126 D CB -1.378 39.412 40.800 -0.017 0.000 1.069 126 D HN 0.603 nan 8.370 nan 0.000 0.430 127 T N -1.111 113.311 114.554 -0.220 0.000 2.787 127 T HA 0.642 4.992 4.350 -0.000 0.000 0.297 127 T C -1.311 173.286 174.700 -0.171 0.000 1.221 127 T CA -0.798 61.259 62.100 -0.072 0.000 1.006 127 T CB 0.778 69.665 68.868 0.032 0.000 1.328 127 T HN 0.002 nan 8.240 nan 0.000 0.509 128 L N 3.334 124.394 121.223 -0.271 0.000 2.292 128 L HA 0.576 4.915 4.340 -0.000 0.000 0.284 128 L C 0.475 177.147 176.870 -0.330 0.000 1.065 128 L CA 0.099 54.653 54.840 -0.477 0.000 0.806 128 L CB 1.048 42.344 42.059 -1.272 0.000 1.175 128 L HN 0.759 nan 8.230 nan 0.000 0.431 129 E N 1.919 122.063 120.200 -0.093 0.000 2.446 129 E HA 0.468 4.818 4.350 -0.000 0.000 0.267 129 E C -0.947 175.681 176.600 0.047 0.000 0.955 129 E CA -1.027 55.372 56.400 -0.001 0.000 0.842 129 E CB 0.858 30.541 29.700 -0.027 0.000 1.504 129 E HN 0.100 nan 8.360 nan 0.000 0.438 130 K N 0.455 120.872 120.400 0.029 0.000 3.730 130 K HA -0.081 4.239 4.320 -0.000 0.000 0.276 130 K C -2.316 174.266 176.600 -0.030 0.000 0.904 130 K CA 0.529 56.821 56.287 0.008 0.000 0.741 130 K CB -1.844 30.664 32.500 0.014 0.000 1.542 130 K HN 0.533 nan 8.250 nan 0.000 0.446 131 P HA 0.165 nan 4.420 nan 0.000 0.276 131 P C -0.235 176.939 177.300 -0.209 0.000 1.235 131 P CA -0.231 62.716 63.100 -0.255 0.000 0.772 131 P CB 0.961 32.515 31.700 -0.244 0.000 0.871 132 V N 3.097 122.859 119.914 -0.253 0.000 2.483 132 V HA 0.202 4.322 4.120 -0.000 0.000 0.297 132 V C -0.069 175.910 176.094 -0.192 0.000 1.027 132 V CA -0.680 61.514 62.300 -0.176 0.000 0.855 132 V CB 1.773 33.518 31.823 -0.130 0.000 0.995 132 V HN 0.378 nan 8.190 nan 0.000 0.424 133 D N 3.487 123.793 120.400 -0.157 0.000 2.358 133 D HA 0.279 4.919 4.640 -0.000 0.000 0.258 133 D C 0.956 177.193 176.300 -0.104 0.000 1.223 133 D CA 0.200 54.115 54.000 -0.142 0.000 0.886 133 D CB 1.595 42.320 40.800 -0.126 0.000 1.120 133 D HN 0.403 nan 8.370 nan 0.000 0.482 134 L N 2.154 123.318 121.223 -0.098 0.000 2.102 134 L HA 0.114 4.454 4.340 -0.000 0.000 0.202 134 L C 0.543 177.344 176.870 -0.115 0.000 1.076 134 L CA 0.531 55.324 54.840 -0.079 0.000 0.761 134 L CB 0.015 42.047 42.059 -0.045 0.000 0.921 134 L HN 0.257 nan 8.230 nan 0.000 0.444 135 L N -0.523 120.604 121.223 -0.161 0.000 2.588 135 L HA 0.694 5.034 4.340 -0.000 0.000 0.263 135 L C -0.990 175.757 176.870 -0.206 0.000 0.935 135 L CA -0.137 54.562 54.840 -0.235 0.000 0.891 135 L CB 1.624 43.439 42.059 -0.407 0.000 1.318 135 L HN -0.051 nan 8.230 nan 0.000 0.409 136 A N 2.546 125.274 122.820 -0.153 0.000 2.437 136 A HA 0.863 5.183 4.320 -0.000 0.000 0.288 136 A C 0.801 178.376 177.584 -0.015 0.000 1.201 136 A CA -0.074 51.922 52.037 -0.067 0.000 0.795 136 A CB 1.304 20.291 19.000 -0.021 0.000 1.359 136 A HN 1.985 nan 8.150 nan 0.000 0.435 137 G N -1.387 107.447 108.800 0.057 0.000 2.157 137 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.248 137 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.248 137 G C 0.100 175.082 174.900 0.137 0.000 0.979 137 G CA 0.369 45.549 45.100 0.133 0.000 0.650 137 G HN 0.790 nan 8.290 nan 0.000 0.529 138 L N 1.035 122.287 121.223 0.048 0.000 2.452 138 L HA 0.373 4.713 4.340 -0.000 0.000 0.267 138 L C -1.527 175.395 176.870 0.086 0.000 1.188 138 L CA -1.969 52.907 54.840 0.059 0.000 0.821 138 L CB 0.337 42.413 42.059 0.027 0.000 1.102 138 L HN -0.090 nan 8.230 nan 0.000 0.470 139 P HA 0.043 nan 4.420 nan 0.000 0.269 139 P C -0.900 176.419 177.300 0.033 0.000 1.209 139 P CA -0.007 63.120 63.100 0.045 0.000 0.776 139 P CB 0.969 32.674 31.700 0.008 0.000 0.876 140 S N 1.014 116.715 115.700 0.002 0.000 2.536 140 S HA 0.745 5.215 4.470 -0.000 0.000 0.271 140 S C -0.935 173.634 174.600 -0.052 0.000 1.134 140 S CA -0.196 57.998 58.200 -0.009 0.000 0.897 140 S CB 0.641 63.847 63.200 0.010 0.000 1.094 140 S HN 0.583 nan 8.310 nan 0.000 0.473 141 S N 3.316 118.980 115.700 -0.060 0.000 2.724 141 S HA 0.517 4.987 4.470 -0.000 0.000 0.278 141 S C -0.355 174.261 174.600 0.026 0.000 1.190 141 S CA -0.894 57.262 58.200 -0.074 0.000 0.860 141 S CB 0.757 63.736 63.200 -0.369 0.000 1.206 141 S HN 0.659 nan 8.310 nan 0.000 0.507 142 K N 0.020 120.509 120.400 0.148 0.000 2.393 142 K HA 0.277 4.597 4.320 -0.000 0.000 0.193 142 K C -0.756 175.887 176.600 0.073 0.000 1.026 142 K CA 0.238 56.590 56.287 0.109 0.000 1.064 142 K CB -0.108 32.462 32.500 0.117 0.000 0.833 142 K HN 0.439 nan 8.250 nan 0.000 0.521 143 D N 0.386 120.827 120.400 0.069 0.000 2.342 143 D HA 0.174 4.814 4.640 -0.000 0.000 0.243 143 D C -0.697 175.580 176.300 -0.038 0.000 1.019 143 D CA -0.590 53.372 54.000 -0.065 0.000 0.864 143 D CB 0.839 41.534 40.800 -0.175 0.000 1.315 143 D HN 0.094 nan 8.370 nan 0.000 0.468 144 H N 0.934 120.016 119.070 0.020 0.000 2.252 144 H HA -0.155 4.402 4.556 0.001 0.000 0.314 144 H C 0.602 175.915 175.328 -0.024 0.000 0.918 144 H CA -0.122 55.918 56.048 -0.014 0.000 1.042 144 H CB -0.315 29.429 29.762 -0.030 0.000 1.604 144 H HN 0.220 nan 8.280 nan 0.000 0.331 145 Q N 0.490 120.340 119.800 0.083 0.000 2.376 145 Q HA 0.008 4.348 4.340 -0.000 0.000 0.206 145 Q C 1.627 177.623 176.000 -0.007 0.000 0.921 145 Q CA 0.909 56.733 55.803 0.034 0.000 0.911 145 Q CB 0.717 29.467 28.738 0.020 0.000 1.032 145 Q HN 0.680 nan 8.270 nan 0.000 0.510 146 S N -0.560 115.137 115.700 -0.005 0.000 4.158 146 S HA -0.291 4.179 4.470 -0.000 0.000 0.553 146 S C 1.207 175.766 174.600 -0.068 0.000 1.866 146 S CA 2.439 60.598 58.200 -0.068 0.000 4.249 146 S CB -1.582 61.517 63.200 -0.168 0.000 0.211 146 S HN 0.785 nan 8.310 nan 0.000 0.455 147 G N 1.170 109.815 108.800 -0.258 0.000 2.143 147 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.248 147 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.248 147 G C -0.194 174.629 174.900 -0.127 0.000 0.991 147 G CA 1.041 45.992 45.100 -0.248 0.000 0.689 147 G HN 0.751 nan 8.290 nan 0.000 0.522 148 R N -0.119 120.266 120.500 -0.192 0.000 2.401 148 R HA 0.632 4.972 4.340 -0.000 0.000 0.299 148 R C 0.007 176.327 176.300 0.033 0.000 1.064 148 R CA -0.207 55.878 56.100 -0.025 0.000 1.000 148 R CB 0.313 30.585 30.300 -0.047 0.000 0.973 148 R HN 0.367 nan 8.270 nan 0.000 0.438 149 L N 6.108 127.448 121.223 0.195 0.000 2.372 149 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 149 L C -1.210 175.758 176.870 0.164 0.000 0.989 149 L CA -0.836 54.171 54.840 0.279 0.000 0.841 149 L CB 1.447 43.733 42.059 0.378 0.000 1.225 149 L HN 0.573 nan 8.230 nan 0.000 0.414 150 V N 2.269 122.281 119.914 0.164 0.000 2.962 150 V HA 0.612 4.732 4.120 -0.000 0.000 0.313 150 V C -0.377 175.791 176.094 0.124 0.000 1.099 150 V CA -0.758 61.621 62.300 0.132 0.000 0.971 150 V CB 2.150 34.080 31.823 0.178 0.000 1.028 150 V HN 0.573 nan 8.190 nan 0.000 0.430 151 I N 2.987 123.553 120.570 -0.007 0.000 2.353 151 I HA 0.667 4.837 4.170 -0.000 0.000 0.293 151 I C 1.071 177.044 176.117 -0.240 0.000 0.992 151 I CA -0.082 61.158 61.300 -0.100 0.000 1.268 151 I CB 1.501 39.361 38.000 -0.233 0.000 1.387 151 I HN 0.960 nan 8.210 nan 0.000 0.478 152 G N 5.363 113.996 108.800 -0.278 0.000 2.522 152 G HA2 0.357 4.317 3.960 -0.000 0.000 0.304 152 G HA3 0.357 4.317 3.960 -0.000 0.000 0.304 152 G C -2.029 172.524 174.900 -0.578 0.000 1.210 152 G CA -1.222 43.334 45.100 -0.907 0.000 0.960 152 G HN 0.387 nan 8.290 nan 0.000 0.497 153 P HA -0.055 nan 4.420 nan 0.000 0.223 153 P C 0.964 178.145 177.300 -0.197 0.000 1.144 153 P CA 1.251 64.145 63.100 -0.344 0.000 0.783 153 P CB 0.207 31.731 31.700 -0.294 0.000 0.771 154 D N -1.702 118.602 120.400 -0.160 0.000 2.339 154 D HA -0.061 4.579 4.640 -0.000 0.000 0.217 154 D C 0.520 176.781 176.300 -0.064 0.000 1.050 154 D CA 0.160 54.123 54.000 -0.061 0.000 0.856 154 D CB -0.476 40.333 40.800 0.015 0.000 0.922 154 D HN 0.016 nan 8.370 nan 0.000 0.518 155 Q N -1.521 118.210 119.800 -0.115 0.000 2.424 155 Q HA -0.178 4.162 4.340 -0.000 0.000 0.234 155 Q C -0.490 175.437 176.000 -0.121 0.000 0.748 155 Q CA 0.909 56.634 55.803 -0.132 0.000 1.286 155 Q CB -2.020 26.667 28.738 -0.084 0.000 1.494 155 Q HN 0.328 nan 8.270 nan 0.000 0.683 156 K N 0.618 120.975 120.400 -0.072 0.000 2.118 156 K HA 0.536 4.856 4.320 -0.000 0.000 0.267 156 K C 0.446 176.953 176.600 -0.155 0.000 0.991 156 K CA -0.402 55.793 56.287 -0.153 0.000 0.916 156 K CB 0.714 33.046 32.500 -0.280 0.000 1.041 156 K HN 0.097 nan 8.250 nan 0.000 0.455 157 I N 3.859 124.280 120.570 -0.249 0.000 2.396 157 I HA 0.068 4.238 4.170 -0.000 0.000 0.289 157 I C -0.573 175.418 176.117 -0.210 0.000 1.056 157 I CA -0.225 60.965 61.300 -0.185 0.000 1.365 157 I CB 0.210 38.081 38.000 -0.214 0.000 1.407 157 I HN 0.396 nan 8.210 nan 0.000 0.509 158 Y N 6.732 127.022 120.300 -0.017 0.000 2.342 158 Y HA 0.378 4.927 4.550 -0.001 0.000 0.338 158 Y C -0.493 175.461 175.900 0.091 0.000 0.965 158 Y CA -0.529 57.581 58.100 0.016 0.000 1.159 158 Y CB 1.001 39.487 38.460 0.043 0.000 1.157 158 Y HN 0.376 nan 8.280 nan 0.000 0.486 159 Y N 2.735 123.047 120.300 0.020 0.000 2.406 159 Y HA 0.475 5.024 4.550 -0.002 0.000 0.340 159 Y C -0.380 175.501 175.900 -0.031 0.000 0.975 159 Y CA -1.272 56.826 58.100 -0.002 0.000 1.056 159 Y CB 1.543 39.986 38.460 -0.028 0.000 1.210 159 Y HN 0.615 nan 8.280 nan 0.000 0.448 160 T N 5.196 119.366 114.554 -0.640 0.000 2.767 160 T HA 0.523 4.873 4.350 -0.000 0.000 0.288 160 T C -0.636 173.659 174.700 -0.675 0.000 0.963 160 T CA -0.551 61.232 62.100 -0.528 0.000 1.019 160 T CB 0.862 69.489 68.868 -0.401 0.000 0.923 160 T HN 0.684 nan 8.240 nan 0.000 0.468 161 I N 3.433 123.805 120.570 -0.330 0.000 2.411 161 I HA 0.582 4.752 4.170 -0.000 0.000 0.284 161 I C 0.797 176.876 176.117 -0.064 0.000 1.012 161 I CA -0.579 60.634 61.300 -0.144 0.000 1.119 161 I CB 0.613 38.666 38.000 0.089 0.000 1.261 161 I HN 0.928 nan 8.210 nan 0.000 0.448 162 G N 4.645 113.412 108.800 -0.056 0.000 2.785 162 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.256 162 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.256 162 G C 0.448 175.377 174.900 0.048 0.000 1.248 162 G CA 0.223 45.318 45.100 -0.010 0.000 0.914 162 G HN 0.819 nan 8.290 nan 0.000 0.580 163 D N -1.270 119.187 120.400 0.095 0.000 2.336 163 D HA 0.002 4.642 4.640 -0.000 0.000 0.228 163 D C 0.871 177.230 176.300 0.098 0.000 1.120 163 D CA -0.084 53.999 54.000 0.139 0.000 0.839 163 D CB 0.176 41.137 40.800 0.269 0.000 0.932 163 D HN 0.284 nan 8.370 nan 0.000 0.509 164 Q N -0.946 118.884 119.800 0.049 0.000 2.406 164 Q HA -0.212 4.128 4.340 -0.000 0.000 0.236 164 Q C 1.295 177.224 176.000 -0.117 0.000 0.799 164 Q CA 1.244 57.002 55.803 -0.076 0.000 1.286 164 Q CB -2.574 26.062 28.738 -0.170 0.000 1.615 164 Q HN 0.800 nan 8.270 nan 0.000 0.621 165 G N 0.123 108.942 108.800 0.033 0.000 2.143 165 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.248 165 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.248 165 G C 0.145 175.137 174.900 0.153 0.000 0.991 165 G CA 0.456 45.533 45.100 -0.039 0.000 0.689 165 G HN 0.365 nan 8.290 nan 0.000 0.522 166 R N -0.284 120.310 120.500 0.156 0.000 2.590 166 R HA 0.345 4.685 4.340 -0.000 0.000 0.274 166 R C 1.025 177.461 176.300 0.226 0.000 1.061 166 R CA 0.355 56.560 56.100 0.175 0.000 1.081 166 R CB 0.142 30.510 30.300 0.113 0.000 0.984 166 R HN 0.339 nan 8.270 nan 0.000 0.448 167 N N 0.869 119.673 118.700 0.174 0.000 2.861 167 N HA -0.199 4.541 4.740 -0.000 0.000 0.247 167 N C -1.831 173.748 175.510 0.115 0.000 1.117 167 N CA 1.444 54.593 53.050 0.165 0.000 0.703 167 N CB -0.688 37.956 38.487 0.263 0.000 1.052 167 N HN 0.750 nan 8.380 nan 0.000 0.555 168 Q N -1.450 118.363 119.800 0.021 0.000 2.686 168 Q HA 0.599 4.939 4.340 -0.000 0.000 0.266 168 Q C 0.139 176.091 176.000 -0.080 0.000 0.965 168 Q CA -0.379 55.404 55.803 -0.033 0.000 0.894 168 Q CB 0.571 29.375 28.738 0.110 0.000 1.583 168 Q HN 0.027 nan 8.270 nan 0.000 0.405 169 L N -0.359 120.781 121.223 -0.139 0.000 6.855 169 L HA -0.443 3.897 4.340 -0.000 0.000 0.055 169 L C 1.805 178.544 176.870 -0.219 0.000 1.527 169 L CA 1.242 55.986 54.840 -0.161 0.000 1.709 169 L CB -1.552 40.427 42.059 -0.133 0.000 2.675 169 L HN 1.132 nan 8.230 nan 0.000 1.057 170 A N -1.039 121.597 122.820 -0.307 0.000 2.023 170 A HA -0.233 4.087 4.320 -0.000 0.000 0.223 170 A C 1.299 178.556 177.584 -0.544 0.000 1.180 170 A CA 2.772 54.510 52.037 -0.498 0.000 0.659 170 A CB -0.875 17.653 19.000 -0.786 0.000 0.817 170 A HN 0.558 nan 8.150 nan 0.000 0.466 171 Y N -1.447 118.817 120.300 -0.060 0.000 2.751 171 Y HA 0.324 4.872 4.550 -0.004 0.000 0.289 171 Y C 1.366 177.227 175.900 -0.065 0.000 1.110 171 Y CA -0.504 57.580 58.100 -0.027 0.000 1.251 171 Y CB 0.158 38.610 38.460 -0.013 0.000 1.178 171 Y HN 0.251 nan 8.280 nan 0.000 0.540 172 L N 0.012 121.161 121.223 -0.123 0.000 2.013 172 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 172 L C 1.166 177.818 176.870 -0.363 0.000 1.073 172 L CA 2.190 56.789 54.840 -0.402 0.000 0.753 172 L CB -0.540 40.999 42.059 -0.867 0.000 0.890 172 L HN 0.295 nan 8.230 nan 0.000 0.432 173 F N -0.928 119.080 119.950 0.097 0.000 2.692 173 F HA 0.225 4.751 4.527 -0.001 0.000 0.303 173 F C 0.622 176.495 175.800 0.122 0.000 1.114 173 F CA -0.503 57.569 58.000 0.119 0.000 1.361 173 F CB -0.214 38.840 39.000 0.089 0.000 1.063 173 F HN -0.120 nan 8.300 nan 0.000 0.550 174 L N 3.687 125.053 121.223 0.239 0.000 2.305 174 L HA 0.280 4.620 4.340 -0.000 0.000 0.281 174 L C -2.085 174.876 176.870 0.152 0.000 1.085 174 L CA -2.087 52.866 54.840 0.189 0.000 0.813 174 L CB 0.694 42.853 42.059 0.167 0.000 1.157 174 L HN -0.214 nan 8.230 nan 0.000 0.436 175 P HA -0.015 nan 4.420 nan 0.000 0.269 175 P C -0.541 176.788 177.300 0.049 0.000 1.252 175 P CA -0.192 62.968 63.100 0.100 0.000 0.780 175 P CB 0.355 32.101 31.700 0.077 0.000 0.829 176 N N 3.593 122.348 118.700 0.092 0.000 2.356 176 N HA -0.074 4.666 4.740 -0.000 0.000 0.252 176 N C 0.520 176.026 175.510 -0.007 0.000 1.241 176 N CA 0.664 53.752 53.050 0.062 0.000 0.861 176 N CB 0.543 39.062 38.487 0.053 0.000 1.075 176 N HN 0.413 nan 8.380 nan 0.000 0.461 177 Q N 1.979 121.767 119.800 -0.020 0.000 2.157 177 Q HA 0.158 4.498 4.340 -0.000 0.000 0.229 177 Q C 0.967 177.057 176.000 0.150 0.000 0.827 177 Q CA -0.301 55.479 55.803 -0.038 0.000 1.055 177 Q CB 0.619 29.236 28.738 -0.200 0.000 1.157 177 Q HN 0.677 nan 8.270 nan 0.000 0.482 178 A N 0.795 123.701 122.820 0.144 0.000 1.978 178 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 178 A C 1.977 179.634 177.584 0.121 0.000 1.170 178 A CA 1.238 53.368 52.037 0.155 0.000 0.636 178 A CB 0.037 19.178 19.000 0.235 0.000 0.810 178 A HN 0.191 nan 8.150 nan 0.000 0.448 179 Q N -0.137 119.751 119.800 0.147 0.000 2.424 179 Q HA 0.043 4.383 4.340 -0.000 0.000 0.204 179 Q C -0.187 175.865 176.000 0.086 0.000 0.933 179 Q CA 0.306 56.171 55.803 0.103 0.000 0.929 179 Q CB -0.032 28.741 28.738 0.058 0.000 1.037 179 Q HN 0.786 nan 8.270 nan 0.000 0.511 180 H N 0.129 119.231 119.070 0.054 0.000 2.525 180 H HA 0.276 4.833 4.556 0.001 0.000 0.339 180 H C -0.271 175.095 175.328 0.063 0.000 1.109 180 H CA 0.185 56.279 56.048 0.077 0.000 1.352 180 H CB 1.198 31.023 29.762 0.104 0.000 1.461 180 H HN -0.160 nan 8.280 nan 0.000 0.533 181 T N 4.539 119.190 114.554 0.162 0.000 2.885 181 T HA 0.261 4.611 4.350 -0.000 0.000 0.285 181 T C -2.207 172.610 174.700 0.196 0.000 1.019 181 T CA -1.448 60.733 62.100 0.134 0.000 1.010 181 T CB 1.874 70.796 68.868 0.090 0.000 1.022 181 T HN 0.490 nan 8.240 nan 0.000 0.466 182 P HA 0.311 nan 4.420 nan 0.000 0.274 182 P C -0.639 176.753 177.300 0.152 0.000 1.237 182 P CA -0.375 62.848 63.100 0.204 0.000 0.793 182 P CB 0.400 32.257 31.700 0.262 0.000 0.977 183 T N 1.081 115.698 114.554 0.105 0.000 2.934 183 T HA 0.095 4.445 4.350 -0.000 0.000 0.283 183 T C 1.240 175.975 174.700 0.059 0.000 1.005 183 T CA -0.147 62.000 62.100 0.078 0.000 1.041 183 T CB 1.084 69.986 68.868 0.056 0.000 1.042 183 T HN 0.331 nan 8.240 nan 0.000 0.505 184 Q N 0.787 120.618 119.800 0.052 0.000 2.124 184 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 184 Q C 2.083 178.093 176.000 0.016 0.000 0.977 184 Q CA 1.820 57.646 55.803 0.038 0.000 0.850 184 Q CB -0.272 28.487 28.738 0.035 0.000 0.901 184 Q HN 0.622 nan 8.270 nan 0.000 0.429 185 Q N 0.004 119.812 119.800 0.012 0.000 2.079 185 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 185 Q C 1.896 177.882 176.000 -0.024 0.000 0.974 185 Q CA 1.862 57.663 55.803 -0.003 0.000 0.840 185 Q CB -0.013 28.726 28.738 0.001 0.000 0.898 185 Q HN 0.573 nan 8.270 nan 0.000 0.430 186 E N 0.099 120.284 120.200 -0.025 0.000 2.028 186 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 186 E C 1.952 178.473 176.600 -0.133 0.000 0.988 186 E CA 0.831 57.191 56.400 -0.068 0.000 0.799 186 E CB -0.313 29.358 29.700 -0.048 0.000 0.755 186 E HN 0.183 nan 8.360 nan 0.000 0.447 187 L N 2.121 123.291 121.223 -0.089 0.000 2.127 187 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 187 L C 1.808 178.618 176.870 -0.101 0.000 1.089 187 L CA 1.360 56.132 54.840 -0.113 0.000 0.757 187 L CB -0.367 41.709 42.059 0.029 0.000 0.899 187 L HN 0.045 nan 8.230 nan 0.000 0.434 188 N N -0.484 118.183 118.700 -0.055 0.000 2.309 188 N HA -0.047 4.693 4.740 -0.000 0.000 0.182 188 N C 1.459 176.934 175.510 -0.058 0.000 1.018 188 N CA 1.238 54.267 53.050 -0.035 0.000 0.876 188 N CB -0.214 38.264 38.487 -0.015 0.000 0.972 188 N HN 0.426 nan 8.380 nan 0.000 0.434 189 G N -0.118 108.623 108.800 -0.098 0.000 3.523 189 G HA2 0.061 4.021 3.960 -0.000 0.000 0.270 189 G HA3 0.061 4.021 3.960 -0.000 0.000 0.270 189 G C 0.121 174.915 174.900 -0.177 0.000 1.134 189 G CA -0.338 44.701 45.100 -0.101 0.000 0.825 189 G HN 0.093 nan 8.290 nan 0.000 0.534 190 K N 0.350 120.580 120.400 -0.284 0.000 3.035 190 K HA -0.192 4.128 4.320 -0.000 0.000 0.262 190 K C -0.516 175.598 176.600 -0.810 0.000 1.024 190 K CA 0.732 56.673 56.287 -0.577 0.000 0.748 190 K CB -0.575 31.864 32.500 -0.103 0.000 1.247 190 K HN 0.392 nan 8.250 nan 0.000 0.482 191 D N 0.657 120.660 120.400 -0.662 0.000 2.468 191 D HA 0.094 4.734 4.640 -0.000 0.000 0.218 191 D C -0.198 175.802 176.300 -0.500 0.000 1.155 191 D CA -0.300 53.454 54.000 -0.411 0.000 0.924 191 D CB 0.072 40.755 40.800 -0.194 0.000 1.029 191 D HN 0.189 nan 8.370 nan 0.000 0.515 192 Y N 1.442 121.621 120.300 -0.201 0.000 2.676 192 Y HA 0.095 4.645 4.550 -0.001 0.000 0.331 192 Y C 1.700 177.508 175.900 -0.154 0.000 1.128 192 Y CA -0.380 57.433 58.100 -0.478 0.000 1.360 192 Y CB -0.206 37.836 38.460 -0.697 0.000 1.176 192 Y HN 0.510 nan 8.280 nan 0.000 0.518 193 H N 0.362 119.424 119.070 -0.014 0.000 2.518 193 H HA -0.128 4.428 4.556 -0.001 0.000 0.289 193 H C 2.080 177.474 175.328 0.110 0.000 1.051 193 H CA 1.877 57.953 56.048 0.046 0.000 1.280 193 H CB 0.313 30.083 29.762 0.013 0.000 1.380 193 H HN 0.390 nan 8.280 nan 0.000 0.566 194 T N -2.943 111.740 114.554 0.214 0.000 3.088 194 T HA -0.083 4.267 4.350 -0.000 0.000 0.259 194 T C 1.031 175.948 174.700 0.363 0.000 1.122 194 T CA 0.133 62.395 62.100 0.269 0.000 1.095 194 T CB -0.545 68.524 68.868 0.335 0.000 0.930 194 T HN 0.423 nan 8.240 nan 0.000 0.508 195 Y N 2.237 122.604 120.300 0.110 0.000 3.180 195 Y HA 0.342 4.892 4.550 -0.001 0.000 0.386 195 Y C 0.514 176.449 175.900 0.057 0.000 1.054 195 Y CA -0.774 57.392 58.100 0.110 0.000 2.020 195 Y CB -0.852 37.700 38.460 0.154 0.000 2.171 195 Y HN 0.162 nan 8.280 nan 0.000 0.415 196 M N 0.189 119.883 119.600 0.156 0.000 2.253 196 M HA 0.421 4.900 4.480 -0.000 0.000 0.314 196 M C 0.524 176.887 176.300 0.105 0.000 1.019 196 M CA -0.559 54.793 55.300 0.086 0.000 0.932 196 M CB 2.080 34.688 32.600 0.013 0.000 1.606 196 M HN 0.451 nan 8.290 nan 0.000 0.430 197 G N 2.279 111.140 108.800 0.103 0.000 2.324 197 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.292 197 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.292 197 G C -0.582 174.438 174.900 0.201 0.000 1.079 197 G CA -0.123 45.068 45.100 0.151 0.000 1.026 197 G HN 0.531 nan 8.290 nan 0.000 0.506 198 K N -0.984 119.486 120.400 0.115 0.000 2.482 198 K HA 0.666 4.986 4.320 -0.000 0.000 0.257 198 K C -0.472 176.093 176.600 -0.059 0.000 0.969 198 K CA -0.962 55.387 56.287 0.103 0.000 0.842 198 K CB 2.522 35.008 32.500 -0.023 0.000 1.359 198 K HN 0.175 nan 8.250 nan 0.000 0.441 199 V N 3.334 123.222 119.914 -0.044 0.000 2.311 199 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 199 V C 0.190 176.323 176.094 0.065 0.000 1.022 199 V CA -0.731 61.530 62.300 -0.066 0.000 0.830 199 V CB 0.496 32.292 31.823 -0.046 0.000 1.012 199 V HN 0.472 nan 8.190 nan 0.000 0.452 200 L N 4.983 126.223 121.223 0.028 0.000 2.418 200 L HA 0.606 4.946 4.340 -0.000 0.000 0.265 200 L C 0.417 177.260 176.870 -0.045 0.000 1.143 200 L CA -0.333 54.516 54.840 0.014 0.000 0.809 200 L CB 0.671 42.745 42.059 0.024 0.000 1.124 200 L HN 0.564 nan 8.230 nan 0.000 0.456 201 R N 3.485 123.921 120.500 -0.106 0.000 2.500 201 R HA 0.634 4.974 4.340 -0.000 0.000 0.299 201 R C -1.719 174.459 176.300 -0.202 0.000 1.038 201 R CA -0.519 55.325 56.100 -0.427 0.000 0.903 201 R CB 0.999 30.905 30.300 -0.657 0.000 1.177 201 R HN 0.646 nan 8.270 nan 0.000 0.455 202 L N 0.904 121.997 121.223 -0.217 0.000 2.371 202 L HA 0.639 4.979 4.340 -0.000 0.000 0.262 202 L C -0.319 176.486 176.870 -0.109 0.000 1.006 202 L CA -1.444 53.363 54.840 -0.055 0.000 0.818 202 L CB 1.637 43.693 42.059 -0.006 0.000 1.354 202 L HN 0.378 nan 8.230 nan 0.000 0.415 203 N N 0.683 119.362 118.700 -0.036 0.000 2.297 203 N HA 0.192 4.932 4.740 -0.000 0.000 0.232 203 N C 0.753 176.225 175.510 -0.063 0.000 1.311 203 N CA -0.149 52.873 53.050 -0.047 0.000 0.897 203 N CB 0.978 39.461 38.487 -0.008 0.000 1.137 203 N HN 0.697 nan 8.380 nan 0.000 0.449 204 L N 0.253 121.441 121.223 -0.058 0.000 2.622 204 L HA -0.079 4.261 4.340 -0.000 0.000 0.233 204 L C 0.723 177.589 176.870 -0.005 0.000 1.156 204 L CA 0.650 55.462 54.840 -0.047 0.000 0.866 204 L CB -0.410 41.645 42.059 -0.006 0.000 0.980 204 L HN 0.525 nan 8.230 nan 0.000 0.448 205 D N -1.767 118.625 120.400 -0.012 0.000 2.479 205 D HA 0.136 4.776 4.640 -0.000 0.000 0.218 205 D C 1.334 177.633 176.300 -0.002 0.000 1.177 205 D CA 0.342 54.336 54.000 -0.011 0.000 0.830 205 D CB 0.401 41.194 40.800 -0.010 0.000 1.014 205 D HN 0.084 nan 8.370 nan 0.000 0.503 206 G N 0.553 109.348 108.800 -0.007 0.000 2.184 206 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.264 206 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.264 206 G C 0.524 175.489 174.900 0.109 0.000 0.975 206 G CA 0.642 45.730 45.100 -0.021 0.000 0.642 206 G HN 0.871 nan 8.290 nan 0.000 0.536 207 S N -0.399 115.382 115.700 0.135 0.000 2.645 207 S HA 0.693 5.163 4.470 -0.000 0.000 0.266 207 S C 0.470 175.189 174.600 0.199 0.000 1.258 207 S CA -0.638 57.685 58.200 0.205 0.000 0.990 207 S CB 1.311 64.567 63.200 0.093 0.000 0.967 207 S HN 0.627 nan 8.310 nan 0.000 0.556 208 I N 2.250 122.835 120.570 0.025 0.000 2.379 208 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 208 I C -2.215 173.884 176.117 -0.031 0.000 1.063 208 I CA -2.119 59.096 61.300 -0.143 0.000 1.351 208 I CB 0.226 38.054 38.000 -0.287 0.000 1.410 208 I HN 0.440 nan 8.210 nan 0.000 0.505 209 P HA -0.018 nan 4.420 nan 0.000 0.264 209 P C 0.287 177.592 177.300 0.008 0.000 1.193 209 P CA -0.195 62.906 63.100 0.001 0.000 0.763 209 P CB 0.449 32.147 31.700 -0.004 0.000 0.810 210 K N 2.336 122.742 120.400 0.010 0.000 2.283 210 K HA -0.117 4.203 4.320 -0.000 0.000 0.202 210 K C 0.481 177.094 176.600 0.021 0.000 1.048 210 K CA 1.268 57.563 56.287 0.013 0.000 0.948 210 K CB -0.264 32.242 32.500 0.011 0.000 0.742 210 K HN 0.379 nan 8.250 nan 0.000 0.458 211 D N 0.260 120.679 120.400 0.032 0.000 2.491 211 D HA 0.066 4.706 4.640 -0.000 0.000 0.228 211 D C -0.625 175.720 176.300 0.075 0.000 1.183 211 D CA -0.493 53.534 54.000 0.046 0.000 0.827 211 D CB -0.304 40.526 40.800 0.049 0.000 0.989 211 D HN -0.040 nan 8.370 nan 0.000 0.494 212 N N 2.267 121.012 118.700 0.075 0.000 2.483 212 N HA 0.271 5.011 4.740 -0.000 0.000 0.269 212 N C -2.335 173.218 175.510 0.072 0.000 1.209 212 N CA -1.495 51.629 53.050 0.124 0.000 0.969 212 N CB 0.737 39.298 38.487 0.124 0.000 1.173 212 N HN 0.063 nan 8.380 nan 0.000 0.475 213 P HA 0.014 nan 4.420 nan 0.000 0.269 213 P C -0.620 176.558 177.300 -0.203 0.000 1.215 213 P CA -0.101 62.919 63.100 -0.132 0.000 0.780 213 P CB 0.598 32.174 31.700 -0.206 0.000 0.898 214 S N 1.296 116.773 115.700 -0.371 0.000 2.489 214 S HA 0.663 5.133 4.470 -0.000 0.000 0.291 214 S C -1.316 172.987 174.600 -0.495 0.000 1.151 214 S CA -0.528 57.519 58.200 -0.256 0.000 1.082 214 S CB -0.416 62.701 63.200 -0.139 0.000 1.019 214 S HN 0.223 nan 8.310 nan 0.000 0.492 215 F N 3.672 123.647 119.950 0.042 0.000 2.612 215 F HA 0.488 5.016 4.527 0.001 0.000 0.332 215 F C 0.609 176.438 175.800 0.049 0.000 1.167 215 F CA -0.893 57.135 58.000 0.047 0.000 0.970 215 F CB 1.237 40.277 39.000 0.066 0.000 1.234 215 F HN 0.674 nan 8.300 nan 0.000 0.453 216 N N 2.180 120.984 118.700 0.173 0.000 2.758 216 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 216 N C 0.941 176.500 175.510 0.081 0.000 1.076 216 N CA 0.793 53.910 53.050 0.112 0.000 0.696 216 N CB -0.944 37.616 38.487 0.123 0.000 0.979 216 N HN 1.221 nan 8.380 nan 0.000 0.550 217 G N -1.659 107.172 108.800 0.052 0.000 2.179 217 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 217 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 217 G C -0.036 174.892 174.900 0.048 0.000 1.010 217 G CA 0.553 45.672 45.100 0.031 0.000 0.736 217 G HN 0.527 nan 8.290 nan 0.000 0.513 218 V N -0.144 119.820 119.914 0.083 0.000 2.638 218 V HA 0.591 4.711 4.120 -0.000 0.000 0.306 218 V C 0.273 176.446 176.094 0.131 0.000 1.052 218 V CA -0.993 61.369 62.300 0.102 0.000 0.885 218 V CB 2.170 34.069 31.823 0.127 0.000 0.999 218 V HN 0.233 nan 8.190 nan 0.000 0.424 219 V N 4.498 124.468 119.914 0.094 0.000 2.383 219 V HA 0.663 4.783 4.120 -0.000 0.000 0.275 219 V C 0.508 176.665 176.094 0.105 0.000 1.036 219 V CA 0.199 62.558 62.300 0.098 0.000 0.889 219 V CB 1.253 33.104 31.823 0.047 0.000 0.985 219 V HN 1.113 nan 8.190 nan 0.000 0.459 220 S N 2.551 118.342 115.700 0.153 0.000 2.971 220 S HA 0.427 4.897 4.470 -0.000 0.000 0.320 220 S C 0.638 175.267 174.600 0.048 0.000 1.111 220 S CA -0.590 57.685 58.200 0.125 0.000 0.870 220 S CB 0.954 64.342 63.200 0.314 0.000 1.331 220 S HN 0.640 nan 8.310 nan 0.000 0.635 221 H N -0.247 118.949 119.070 0.210 0.000 2.555 221 H HA 0.400 4.957 4.556 0.001 0.000 0.269 221 H C -0.036 175.250 175.328 -0.070 0.000 0.988 221 H CA 0.401 56.483 56.048 0.057 0.000 1.178 221 H CB -0.366 29.449 29.762 0.088 0.000 1.373 221 H HN 0.307 nan 8.280 nan 0.000 0.588 222 I N 0.976 121.538 120.570 -0.013 0.000 2.618 222 I HA -0.194 3.976 4.170 -0.000 0.000 0.284 222 I C 0.822 177.089 176.117 0.251 0.000 1.146 222 I CA 0.353 61.639 61.300 -0.023 0.000 1.425 222 I CB 0.508 38.404 38.000 -0.175 0.000 1.383 222 I HN 0.249 nan 8.210 nan 0.000 0.562 223 Y N 5.694 126.056 120.300 0.103 0.000 2.422 223 Y HA 0.066 4.616 4.550 -0.000 0.000 0.291 223 Y C 1.142 177.228 175.900 0.311 0.000 1.144 223 Y CA 0.603 58.822 58.100 0.198 0.000 1.208 223 Y CB 0.538 39.086 38.460 0.146 0.000 1.195 223 Y HN 0.664 nan 8.280 nan 0.000 0.535 224 T N -0.289 114.425 114.554 0.266 0.000 2.864 224 T HA 0.592 4.942 4.350 -0.000 0.000 0.299 224 T C -0.943 173.896 174.700 0.232 0.000 1.166 224 T CA -0.488 61.787 62.100 0.291 0.000 1.007 224 T CB 1.753 70.851 68.868 0.384 0.000 1.219 224 T HN 0.350 nan 8.240 nan 0.000 0.506 225 L N -1.811 119.515 121.223 0.173 0.000 2.301 225 L HA 0.918 5.258 4.340 -0.000 0.000 0.249 225 L C 0.502 177.307 176.870 -0.108 0.000 1.069 225 L CA -0.760 54.100 54.840 0.033 0.000 0.865 225 L CB 1.161 43.140 42.059 -0.134 0.000 1.467 225 L HN 1.353 nan 8.230 nan 0.000 0.419 226 G N 0.408 109.173 108.800 -0.058 0.000 2.291 226 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.271 226 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.271 226 G C -0.393 174.415 174.900 -0.154 0.000 1.099 226 G CA 0.105 45.176 45.100 -0.047 0.000 0.919 226 G HN 0.938 nan 8.290 nan 0.000 0.496 227 H N -1.384 117.770 119.070 0.140 0.000 2.621 227 H HA 0.532 5.088 4.556 -0.000 0.000 0.360 227 H C 0.965 176.236 175.328 -0.095 0.000 1.163 227 H CA -0.348 55.697 56.048 -0.004 0.000 1.194 227 H CB 2.057 31.755 29.762 -0.106 0.000 1.649 227 H HN 0.292 nan 8.280 nan 0.000 0.532 228 R N 0.874 121.152 120.500 -0.369 0.000 1.950 228 R HA 0.026 4.365 4.340 -0.000 0.000 0.200 228 R C -0.129 175.919 176.300 -0.420 0.000 1.476 228 R CA 0.345 55.972 56.100 -0.788 0.000 1.145 228 R CB 0.192 29.514 30.300 -1.629 0.000 0.942 228 R HN 0.410 nan 8.270 nan 0.000 0.484 229 N N 1.346 119.750 118.700 -0.494 0.000 2.790 229 N HA 0.258 4.997 4.740 -0.000 0.000 0.256 229 N C -2.723 172.629 175.510 -0.262 0.000 1.409 229 N CA -2.135 50.709 53.050 -0.343 0.000 0.799 229 N CB 1.779 39.983 38.487 -0.473 0.000 1.170 229 N HN 0.123 nan 8.380 nan 0.000 0.507 230 P HA 0.164 nan 4.420 nan 0.000 0.260 230 P C -0.121 177.059 177.300 -0.200 0.000 1.651 230 P CA 0.101 63.058 63.100 -0.238 0.000 1.139 230 P CB 0.614 32.109 31.700 -0.341 0.000 1.756 231 Q N 1.361 121.074 119.800 -0.145 0.000 2.398 231 Q HA 0.118 4.458 4.340 -0.000 0.000 0.204 231 Q C 1.198 177.148 176.000 -0.083 0.000 0.932 231 Q CA 0.246 55.994 55.803 -0.091 0.000 0.916 231 Q CB 0.338 29.044 28.738 -0.052 0.000 1.024 231 Q HN 0.450 nan 8.270 nan 0.000 0.504 232 G N 0.910 109.647 108.800 -0.104 0.000 2.356 232 G HA2 0.534 4.494 3.960 -0.000 0.000 0.322 232 G HA3 0.534 4.494 3.960 -0.000 0.000 0.322 232 G C -1.475 173.348 174.900 -0.127 0.000 1.125 232 G CA -0.241 44.809 45.100 -0.084 0.000 0.885 232 G HN 0.035 nan 8.290 nan 0.000 0.467 233 L N 1.721 122.883 121.223 -0.103 0.000 2.737 233 L HA 0.711 5.051 4.340 -0.000 0.000 0.261 233 L C -0.596 176.200 176.870 -0.124 0.000 0.949 233 L CA -0.230 54.515 54.840 -0.158 0.000 0.952 233 L CB 1.585 43.553 42.059 -0.151 0.000 1.337 233 L HN 0.981 nan 8.230 nan 0.000 0.430 234 A N 3.884 126.578 122.820 -0.210 0.000 2.488 234 A HA 0.759 5.079 4.320 -0.000 0.000 0.295 234 A C -1.504 175.906 177.584 -0.289 0.000 1.045 234 A CA -0.397 51.549 52.037 -0.152 0.000 0.703 234 A CB 0.756 19.701 19.000 -0.091 0.000 1.271 234 A HN 0.390 nan 8.150 nan 0.000 0.400 235 F N 1.453 121.272 119.950 -0.218 0.000 2.382 235 F HA 0.522 5.048 4.527 -0.001 0.000 0.331 235 F C 1.597 177.209 175.800 -0.312 0.000 1.121 235 F CA 0.715 58.557 58.000 -0.263 0.000 1.183 235 F CB 1.721 40.566 39.000 -0.257 0.000 1.207 235 F HN 0.647 nan 8.300 nan 0.000 0.555 236 T N -0.671 113.757 114.554 -0.210 0.000 2.927 236 T HA 0.328 4.678 4.350 -0.000 0.000 0.281 236 T C -2.057 172.462 174.700 -0.301 0.000 0.998 236 T CA -2.026 59.774 62.100 -0.500 0.000 1.019 236 T CB 1.539 69.790 68.868 -1.028 0.000 1.061 236 T HN 0.257 nan 8.240 nan 0.000 0.518 237 P HA -0.049 nan 4.420 nan 0.000 0.223 237 P C 0.655 177.915 177.300 -0.066 0.000 1.144 237 P CA 1.013 64.043 63.100 -0.118 0.000 0.783 237 P CB -0.352 31.328 31.700 -0.034 0.000 0.771 238 N N -2.496 116.160 118.700 -0.074 0.000 2.238 238 N HA 0.238 4.978 4.740 -0.000 0.000 0.222 238 N C 0.947 176.452 175.510 -0.009 0.000 1.133 238 N CA 0.196 53.244 53.050 -0.005 0.000 0.854 238 N CB -0.081 38.447 38.487 0.067 0.000 1.041 238 N HN -0.010 nan 8.380 nan 0.000 0.510 239 G N 0.634 109.423 108.800 -0.019 0.000 2.179 239 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 239 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 239 G C -0.149 174.820 174.900 0.115 0.000 0.977 239 G CA 0.010 45.140 45.100 0.049 0.000 0.641 239 G HN 0.399 nan 8.290 nan 0.000 0.533 240 K N -0.576 119.827 120.400 0.006 0.000 2.126 240 K HA 0.610 4.929 4.320 -0.000 0.000 0.257 240 K C -0.385 176.087 176.600 -0.212 0.000 1.007 240 K CA -0.802 55.455 56.287 -0.051 0.000 0.928 240 K CB 1.361 33.830 32.500 -0.050 0.000 1.013 240 K HN 0.111 nan 8.250 nan 0.000 0.473 241 L N 3.889 124.914 121.223 -0.329 0.000 2.301 241 L HA 0.309 4.649 4.340 -0.000 0.000 0.278 241 L C -1.070 175.559 176.870 -0.401 0.000 1.022 241 L CA -0.166 54.277 54.840 -0.663 0.000 0.854 241 L CB 0.320 41.864 42.059 -0.858 0.000 1.226 241 L HN 0.486 nan 8.230 nan 0.000 0.429 242 L N 3.987 124.995 121.223 -0.359 0.000 2.439 242 L HA 0.542 4.882 4.340 -0.000 0.000 0.261 242 L C 0.051 176.773 176.870 -0.246 0.000 1.153 242 L CA -0.265 54.437 54.840 -0.231 0.000 0.808 242 L CB 1.116 43.075 42.059 -0.166 0.000 1.126 242 L HN 0.596 nan 8.230 nan 0.000 0.460 243 Q N 1.338 121.023 119.800 -0.191 0.000 2.391 243 Q HA 0.401 4.741 4.340 -0.000 0.000 0.279 243 Q C -1.768 174.138 176.000 -0.156 0.000 1.028 243 Q CA -0.583 55.100 55.803 -0.199 0.000 0.836 243 Q CB 2.569 31.151 28.738 -0.260 0.000 1.414 243 Q HN 0.711 nan 8.270 nan 0.000 0.397 244 S N 1.501 117.114 115.700 -0.145 0.000 2.513 244 S HA 0.791 5.261 4.470 -0.000 0.000 0.299 244 S C -0.769 173.739 174.600 -0.152 0.000 1.087 244 S CA -0.574 57.549 58.200 -0.128 0.000 1.012 244 S CB 2.382 65.531 63.200 -0.086 0.000 1.044 244 S HN 0.643 nan 8.310 nan 0.000 0.485 245 E N 0.899 121.001 120.200 -0.164 0.000 2.383 245 E HA 0.270 4.620 4.350 -0.000 0.000 0.275 245 E C -1.383 175.082 176.600 -0.226 0.000 0.918 245 E CA -0.655 55.625 56.400 -0.200 0.000 0.764 245 E CB 1.615 31.198 29.700 -0.196 0.000 1.252 245 E HN 0.747 nan 8.360 nan 0.000 0.449 246 Q N 1.661 121.294 119.800 -0.280 0.000 2.296 246 Q HA 0.379 4.719 4.340 -0.000 0.000 0.257 246 Q C 0.034 175.771 176.000 -0.439 0.000 0.942 246 Q CA -0.457 55.168 55.803 -0.297 0.000 0.939 246 Q CB 1.773 30.343 28.738 -0.280 0.000 1.198 246 Q HN 0.628 nan 8.270 nan 0.000 0.429 247 G N 3.243 111.826 108.800 -0.361 0.000 2.537 247 G HA2 0.414 4.374 3.960 -0.000 0.000 0.297 247 G HA3 0.414 4.374 3.960 -0.000 0.000 0.297 247 G C -2.047 172.638 174.900 -0.359 0.000 1.310 247 G CA -0.954 43.870 45.100 -0.459 0.000 1.027 247 G HN 0.330 nan 8.290 nan 0.000 0.505 248 P HA -0.007 nan 4.420 nan 0.000 0.231 248 P C 0.438 177.669 177.300 -0.115 0.000 1.257 248 P CA 0.391 63.426 63.100 -0.108 0.000 0.656 248 P CB 0.443 32.195 31.700 0.086 0.000 0.993 249 N N -1.069 117.429 118.700 -0.336 0.000 2.521 249 N HA 0.017 4.757 4.740 -0.000 0.000 0.188 249 N C 0.548 175.998 175.510 -0.100 0.000 1.146 249 N CA 0.292 52.966 53.050 -0.627 0.000 0.893 249 N CB -0.277 37.283 38.487 -1.544 0.000 0.975 249 N HN 0.371 nan 8.380 nan 0.000 0.451 250 S N -2.035 113.634 115.700 -0.052 0.000 2.727 250 S HA 0.317 4.787 4.470 -0.000 0.000 0.278 250 S C -1.413 173.142 174.600 -0.075 0.000 1.186 250 S CA -0.960 57.253 58.200 0.022 0.000 0.836 250 S CB 1.406 64.666 63.200 0.099 0.000 1.186 250 S HN 0.072 nan 8.310 nan 0.000 0.499 251 D N 1.202 121.561 120.400 -0.067 0.000 2.737 251 D HA -0.099 4.541 4.640 -0.000 0.000 0.238 251 D C -1.158 175.022 176.300 -0.199 0.000 1.157 251 D CA 1.150 55.068 54.000 -0.137 0.000 0.694 251 D CB -1.210 39.505 40.800 -0.142 0.000 1.021 251 D HN 0.562 nan 8.370 nan 0.000 0.420 252 D N 1.325 121.604 120.400 -0.202 0.000 2.414 252 D HA 0.211 4.851 4.640 -0.000 0.000 0.242 252 D C 0.907 177.065 176.300 -0.237 0.000 1.129 252 D CA 0.628 54.496 54.000 -0.221 0.000 0.885 252 D CB 0.844 41.522 40.800 -0.203 0.000 1.198 252 D HN 0.295 nan 8.370 nan 0.000 0.437 253 E N 0.443 120.514 120.200 -0.215 0.000 2.336 253 E HA 0.557 4.907 4.350 -0.000 0.000 0.267 253 E C -0.679 175.820 176.600 -0.168 0.000 0.906 253 E CA -0.886 55.394 56.400 -0.199 0.000 0.781 253 E CB 1.899 31.495 29.700 -0.173 0.000 1.261 253 E HN 0.180 nan 8.360 nan 0.000 0.436 254 I N 2.423 122.902 120.570 -0.152 0.000 2.390 254 I HA 0.238 4.408 4.170 -0.000 0.000 0.283 254 I C -0.611 175.451 176.117 -0.092 0.000 1.016 254 I CA -0.355 60.873 61.300 -0.120 0.000 1.151 254 I CB 0.675 38.609 38.000 -0.109 0.000 1.293 254 I HN 0.260 nan 8.210 nan 0.000 0.458 255 N N 5.094 123.740 118.700 -0.090 0.000 2.384 255 N HA 0.487 5.227 4.740 -0.000 0.000 0.301 255 N C -1.183 174.298 175.510 -0.048 0.000 1.133 255 N CA -0.732 52.296 53.050 -0.036 0.000 0.853 255 N CB 2.759 41.225 38.487 -0.035 0.000 1.241 255 N HN 0.248 nan 8.380 nan 0.000 0.502 256 L N 3.132 124.373 121.223 0.031 0.000 2.264 256 L HA 0.389 4.728 4.340 -0.000 0.000 0.287 256 L C -0.543 176.377 176.870 0.082 0.000 1.039 256 L CA -0.536 54.311 54.840 0.011 0.000 0.829 256 L CB 0.086 42.158 42.059 0.022 0.000 1.211 256 L HN 0.383 nan 8.230 nan 0.000 0.427 257 I N 6.093 126.647 120.570 -0.027 0.000 2.533 257 I HA 0.162 4.332 4.170 -0.000 0.000 0.284 257 I C 0.017 176.229 176.117 0.158 0.000 1.109 257 I CA 0.114 61.429 61.300 0.026 0.000 1.412 257 I CB 0.687 38.640 38.000 -0.078 0.000 1.396 257 I HN 0.210 nan 8.210 nan 0.000 0.543 258 V N 6.441 126.493 119.914 0.232 0.000 2.709 258 V HA 0.271 4.391 4.120 -0.000 0.000 0.308 258 V C 0.309 176.350 176.094 -0.088 0.000 1.062 258 V CA -1.411 60.955 62.300 0.109 0.000 0.901 258 V CB 2.040 33.909 31.823 0.077 0.000 1.003 258 V HN 0.684 nan 8.190 nan 0.000 0.425 259 K N 2.539 122.766 120.400 -0.288 0.000 2.513 259 K HA 0.094 4.414 4.320 -0.000 0.000 0.275 259 K C 1.261 177.695 176.600 -0.276 0.000 1.025 259 K CA 1.507 57.427 56.287 -0.610 0.000 1.125 259 K CB -0.222 32.147 32.500 -0.219 0.000 0.843 259 K HN 1.387 nan 8.250 nan 0.000 0.486 260 G N 2.592 111.265 108.800 -0.211 0.000 2.189 260 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.267 260 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.267 260 G C 0.392 175.375 174.900 0.137 0.000 0.975 260 G CA 0.141 45.235 45.100 -0.011 0.000 0.644 260 G HN 0.965 nan 8.290 nan 0.000 0.537 261 G N -0.147 108.724 108.800 0.117 0.000 2.365 261 G HA2 0.392 4.352 3.960 -0.000 0.000 0.249 261 G HA3 0.392 4.352 3.960 -0.000 0.000 0.249 261 G C 0.024 175.023 174.900 0.165 0.000 1.288 261 G CA 0.241 45.387 45.100 0.076 0.000 0.887 261 G HN 0.418 nan 8.290 nan 0.000 0.524 262 N N 1.675 120.373 118.700 -0.002 0.000 2.422 262 N HA 0.166 4.906 4.740 -0.000 0.000 0.266 262 N C -0.532 174.919 175.510 -0.098 0.000 1.007 262 N CA -0.599 52.521 53.050 0.117 0.000 0.941 262 N CB 0.903 39.550 38.487 0.266 0.000 1.115 262 N HN 0.434 nan 8.380 nan 0.000 0.492 263 Y N 1.981 122.236 120.300 -0.074 0.000 2.583 263 Y HA 0.248 4.798 4.550 0.000 0.000 0.294 263 Y C 1.833 177.798 175.900 0.108 0.000 1.170 263 Y CA 0.305 58.328 58.100 -0.129 0.000 1.265 263 Y CB 0.098 38.314 38.460 -0.406 0.000 1.119 263 Y HN 0.822 nan 8.280 nan 0.000 0.522 264 G N -0.491 108.502 108.800 0.321 0.000 2.353 264 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.258 264 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.258 264 G C 0.523 175.219 174.900 -0.339 0.000 1.013 264 G CA 0.213 45.307 45.100 -0.009 0.000 0.622 264 G HN 0.506 nan 8.290 nan 0.000 0.535 265 W N 2.923 124.050 121.300 -0.288 0.000 2.210 265 W HA 0.416 5.076 4.660 -0.001 0.000 0.330 265 W C -1.526 174.766 176.519 -0.380 0.000 1.334 265 W CA -0.916 56.229 57.345 -0.334 0.000 1.227 265 W CB 1.275 30.606 29.460 -0.216 0.000 1.178 265 W HN 0.153 nan 8.180 nan 0.000 0.560 266 P HA 0.001 nan 4.420 nan 0.000 0.268 266 P C 0.586 176.979 177.300 -1.511 0.000 1.329 266 P CA 0.466 62.297 63.100 -2.115 0.000 0.899 266 P CB 0.203 30.517 31.700 -2.309 0.000 1.378 267 N N 0.067 118.013 118.700 -1.256 0.000 2.331 267 N HA 0.016 4.756 4.740 -0.000 0.000 0.180 267 N C 0.260 175.479 175.510 -0.486 0.000 1.019 267 N CA 0.936 53.409 53.050 -0.961 0.000 0.881 267 N CB 0.377 37.950 38.487 -1.522 0.000 0.972 267 N HN 0.094 nan 8.380 nan 0.000 0.435 268 V N 0.556 120.186 119.914 -0.472 0.000 2.623 268 V HA 0.523 4.642 4.120 -0.000 0.000 0.304 268 V C -0.622 175.438 176.094 -0.056 0.000 1.054 268 V CA -1.143 61.048 62.300 -0.182 0.000 0.882 268 V CB 1.668 33.290 31.823 -0.335 0.000 1.002 268 V HN 0.036 nan 8.190 nan 0.000 0.424 269 A N 3.671 126.413 122.820 -0.131 0.000 2.256 269 A HA 0.872 5.192 4.320 -0.000 0.000 0.317 269 A C 0.833 178.365 177.584 -0.086 0.000 1.318 269 A CA 0.432 52.337 52.037 -0.220 0.000 0.894 269 A CB 0.278 18.836 19.000 -0.737 0.000 1.165 269 A HN 2.146 nan 8.150 nan 0.000 0.525 270 G N 1.685 110.442 108.800 -0.071 0.000 2.498 270 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.251 270 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.251 270 G C -0.050 174.824 174.900 -0.042 0.000 1.170 270 G CA 0.164 45.164 45.100 -0.166 0.000 0.944 270 G HN 0.978 nan 8.290 nan 0.000 0.567 271 Y N 1.221 121.617 120.300 0.160 0.000 2.357 271 Y HA 0.431 4.981 4.550 0.001 0.000 0.340 271 Y C 1.404 177.416 175.900 0.186 0.000 1.260 271 Y CA 0.620 58.848 58.100 0.214 0.000 1.425 271 Y CB 0.647 39.188 38.460 0.135 0.000 1.326 271 Y HN 0.487 nan 8.280 nan 0.000 0.580 272 K N 2.612 123.219 120.400 0.346 0.000 2.142 272 K HA 0.029 4.349 4.320 -0.000 0.000 0.250 272 K C -0.923 175.761 176.600 0.141 0.000 1.148 272 K CA -0.101 56.250 56.287 0.105 0.000 1.040 272 K CB -0.376 32.079 32.500 -0.076 0.000 1.569 272 K HN 0.802 nan 8.250 nan 0.000 0.361 273 D N 0.916 121.411 120.400 0.159 0.000 2.520 273 D HA 0.008 4.648 4.640 -0.000 0.000 0.223 273 D C -0.476 175.888 176.300 0.108 0.000 1.186 273 D CA -0.295 53.782 54.000 0.128 0.000 0.821 273 D CB 0.235 41.126 40.800 0.151 0.000 1.072 273 D HN 0.335 nan 8.370 nan 0.000 0.518 274 D N -0.055 120.413 120.400 0.114 0.000 2.751 274 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 274 D C -0.689 175.677 176.300 0.110 0.000 1.149 274 D CA 0.956 55.016 54.000 0.101 0.000 0.682 274 D CB -1.838 39.002 40.800 0.066 0.000 1.068 274 D HN 0.252 nan 8.370 nan 0.000 0.429 275 S N -1.148 114.638 115.700 0.143 0.000 2.601 275 S HA 0.512 4.982 4.470 -0.000 0.000 0.312 275 S C 1.168 175.874 174.600 0.177 0.000 1.107 275 S CA 0.469 58.752 58.200 0.138 0.000 1.129 275 S CB 0.921 64.195 63.200 0.124 0.000 0.982 275 S HN 0.716 nan 8.310 nan 0.000 0.469 276 G N 3.274 112.187 108.800 0.188 0.000 2.176 276 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 276 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 276 G C -0.285 174.827 174.900 0.354 0.000 0.979 276 G CA 0.666 45.927 45.100 0.269 0.000 0.641 276 G HN 0.985 nan 8.290 nan 0.000 0.530 277 Y N 0.074 120.448 120.300 0.124 0.000 2.519 277 Y HA 0.638 5.188 4.550 -0.001 0.000 0.336 277 Y C -0.669 175.264 175.900 0.055 0.000 1.089 277 Y CA -0.177 57.971 58.100 0.079 0.000 1.025 277 Y CB 1.537 40.042 38.460 0.075 0.000 1.318 277 Y HN 0.924 nan 8.280 nan 0.000 0.452 278 A N 4.049 126.409 122.820 -0.766 0.000 2.475 278 A HA 0.527 4.846 4.320 -0.000 0.000 0.301 278 A C -2.500 174.548 177.584 -0.893 0.000 1.059 278 A CA -0.668 51.014 52.037 -0.591 0.000 0.710 278 A CB 0.936 19.774 19.000 -0.270 0.000 1.288 278 A HN 0.740 nan 8.150 nan 0.000 0.408 279 Y N 2.406 122.331 120.300 -0.624 0.000 2.613 279 Y HA 0.499 5.049 4.550 -0.001 0.000 0.354 279 Y C 0.332 176.026 175.900 -0.344 0.000 1.063 279 Y CA -1.162 56.652 58.100 -0.476 0.000 1.384 279 Y CB 0.050 38.321 38.460 -0.314 0.000 1.199 279 Y HN 0.769 nan 8.280 nan 0.000 0.517 280 A N 5.978 128.552 122.820 -0.409 0.000 2.316 280 A HA 0.233 4.553 4.320 -0.000 0.000 0.311 280 A C -0.072 177.106 177.584 -0.675 0.000 1.339 280 A CA -0.686 51.019 52.037 -0.553 0.000 0.960 280 A CB -0.358 18.362 19.000 -0.467 0.000 1.152 280 A HN 0.740 nan 8.150 nan 0.000 0.547 281 N N 2.584 120.777 118.700 -0.844 0.000 2.448 281 N HA 0.142 4.882 4.740 -0.000 0.000 0.250 281 N C 0.057 175.373 175.510 -0.323 0.000 1.136 281 N CA -0.060 52.624 53.050 -0.611 0.000 0.953 281 N CB -0.080 38.022 38.487 -0.643 0.000 1.251 281 N HN 0.605 nan 8.380 nan 0.000 0.502 282 Y N 0.661 120.907 120.300 -0.090 0.000 2.509 282 Y HA -0.117 4.434 4.550 0.001 0.000 0.293 282 Y C 2.346 178.370 175.900 0.206 0.000 1.133 282 Y CA 0.848 58.965 58.100 0.028 0.000 1.283 282 Y CB 0.126 38.495 38.460 -0.151 0.000 1.001 282 Y HN 0.588 nan 8.280 nan 0.000 0.555 283 S N -0.867 114.981 115.700 0.248 0.000 2.561 283 S HA 0.097 4.567 4.470 -0.000 0.000 0.225 283 S C 1.577 176.264 174.600 0.144 0.000 0.977 283 S CA 0.484 58.828 58.200 0.240 0.000 0.926 283 S CB -0.103 63.206 63.200 0.180 0.000 0.769 283 S HN 0.275 nan 8.310 nan 0.000 0.533 284 A N 0.264 123.130 122.820 0.076 0.000 2.469 284 A HA 0.798 5.118 4.320 -0.000 0.000 0.245 284 A C 0.929 178.519 177.584 0.009 0.000 1.221 284 A CA 0.108 52.158 52.037 0.022 0.000 0.946 284 A CB -0.250 18.732 19.000 -0.030 0.000 1.049 284 A HN 0.719 nan 8.150 nan 0.000 0.529 285 A N 0.031 122.882 122.820 0.053 0.000 2.498 285 A HA 0.539 4.859 4.320 -0.000 0.000 0.239 285 A C 1.566 179.166 177.584 0.026 0.000 1.068 285 A CA 0.392 52.456 52.037 0.046 0.000 0.766 285 A CB 0.010 19.108 19.000 0.163 0.000 1.003 285 A HN 1.238 nan 8.150 nan 0.000 0.497 286 A N 2.879 125.701 122.820 0.003 0.000 1.844 286 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 286 A C 1.121 178.688 177.584 -0.027 0.000 1.217 286 A CA 1.548 53.579 52.037 -0.011 0.000 0.644 286 A CB -0.797 18.197 19.000 -0.011 0.000 0.850 286 A HN 1.056 nan 8.150 nan 0.000 0.456 287 N N 0.036 118.718 118.700 -0.030 0.000 2.434 287 N HA 0.149 4.889 4.740 -0.000 0.000 0.272 287 N C -0.764 174.674 175.510 -0.121 0.000 1.040 287 N CA -0.551 52.459 53.050 -0.066 0.000 0.956 287 N CB 1.182 39.643 38.487 -0.043 0.000 1.108 287 N HN 0.129 nan 8.380 nan 0.000 0.481 288 K N 0.996 121.227 120.400 -0.281 0.000 2.743 288 K HA -0.021 4.299 4.320 -0.000 0.000 0.219 288 K C 1.120 177.386 176.600 -0.555 0.000 1.003 288 K CA 0.113 55.966 56.287 -0.723 0.000 1.156 288 K CB -0.524 31.369 32.500 -1.011 0.000 0.932 288 K HN 0.752 nan 8.250 nan 0.000 0.490 289 S N -0.773 114.830 115.700 -0.162 0.000 2.517 289 S HA 0.088 4.558 4.470 -0.000 0.000 0.214 289 S C 0.779 175.446 174.600 0.111 0.000 0.991 289 S CA -0.477 57.709 58.200 -0.022 0.000 0.906 289 S CB -0.151 63.038 63.200 -0.018 0.000 0.789 289 S HN 0.155 nan 8.310 nan 0.000 0.513 290 I N 3.410 124.086 120.570 0.176 0.000 2.710 290 I HA 0.136 4.305 4.170 -0.000 0.000 0.286 290 I C 0.075 176.365 176.117 0.289 0.000 1.181 290 I CA 0.080 61.520 61.300 0.234 0.000 1.430 290 I CB 0.439 38.593 38.000 0.256 0.000 1.367 290 I HN 0.100 nan 8.210 nan 0.000 0.577 291 K N 5.421 125.931 120.400 0.184 0.000 2.234 291 K HA 0.136 4.456 4.320 -0.000 0.000 0.282 291 K C -0.653 176.003 176.600 0.093 0.000 1.039 291 K CA -0.641 55.712 56.287 0.111 0.000 0.928 291 K CB 0.698 33.246 32.500 0.081 0.000 1.039 291 K HN 0.466 nan 8.250 nan 0.000 0.470 292 D N 3.716 124.065 120.400 -0.085 0.000 2.338 292 D HA 0.025 4.665 4.640 -0.000 0.000 0.255 292 D C 0.895 177.200 176.300 0.009 0.000 1.237 292 D CA -0.081 53.826 54.000 -0.154 0.000 0.883 292 D CB 0.556 41.030 40.800 -0.544 0.000 1.087 292 D HN 0.384 nan 8.370 nan 0.000 0.485 293 L N 3.609 124.891 121.223 0.098 0.000 2.633 293 L HA 0.016 4.356 4.340 -0.000 0.000 0.235 293 L C 1.530 178.461 176.870 0.101 0.000 1.163 293 L CA 0.523 55.421 54.840 0.096 0.000 0.859 293 L CB -0.586 41.534 42.059 0.103 0.000 0.973 293 L HN 0.658 nan 8.230 nan 0.000 0.451 294 A N 0.110 122.975 122.820 0.074 0.000 2.745 294 A HA -0.233 4.087 4.320 -0.000 0.000 0.296 294 A C 1.141 178.719 177.584 -0.010 0.000 1.500 294 A CA 0.840 52.920 52.037 0.072 0.000 0.766 294 A CB -1.424 17.720 19.000 0.240 0.000 1.030 294 A HN 0.559 nan 8.150 nan 0.000 0.489 295 Q N -0.323 119.447 119.800 -0.050 0.000 2.172 295 Q HA 0.189 4.529 4.340 -0.000 0.000 0.217 295 Q C 0.684 176.518 176.000 -0.277 0.000 0.832 295 Q CA 0.426 56.197 55.803 -0.055 0.000 1.010 295 Q CB 0.017 28.830 28.738 0.125 0.000 1.133 295 Q HN 0.908 nan 8.270 nan 0.000 0.489 296 N N -0.183 118.274 118.700 -0.404 0.000 2.782 296 N HA -0.253 4.487 4.740 -0.000 0.000 0.251 296 N C 0.661 176.073 175.510 -0.163 0.000 1.101 296 N CA 0.347 53.204 53.050 -0.322 0.000 0.764 296 N CB -0.542 37.580 38.487 -0.608 0.000 1.122 296 N HN 0.580 nan 8.380 nan 0.000 0.561 297 G N -1.837 106.884 108.800 -0.131 0.000 2.199 297 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.254 297 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.254 297 G C 0.742 175.567 174.900 -0.124 0.000 0.982 297 G CA 0.542 45.531 45.100 -0.185 0.000 0.632 297 G HN 0.358 nan 8.290 nan 0.000 0.529 298 V N -0.216 119.679 119.914 -0.031 0.000 2.548 298 V HA 0.208 4.328 4.120 -0.000 0.000 0.249 298 V C 1.315 177.431 176.094 0.035 0.000 1.055 298 V CA 2.328 64.650 62.300 0.037 0.000 1.065 298 V CB 0.009 31.927 31.823 0.159 0.000 0.681 298 V HN 0.386 nan 8.190 nan 0.000 0.462 299 K N 0.754 121.180 120.400 0.044 0.000 2.640 299 K HA 0.517 4.836 4.320 -0.000 0.000 0.245 299 K C -1.099 175.522 176.600 0.035 0.000 0.962 299 K CA -0.254 56.059 56.287 0.044 0.000 0.896 299 K CB 1.889 34.434 32.500 0.076 0.000 1.147 299 K HN 0.163 nan 8.250 nan 0.000 0.445 300 V N 0.208 120.128 119.914 0.010 0.000 3.019 300 V HA 0.880 4.999 4.120 -0.000 0.000 0.317 300 V C -0.140 175.967 176.094 0.023 0.000 1.094 300 V CA -1.136 61.171 62.300 0.012 0.000 1.000 300 V CB 1.642 33.423 31.823 -0.069 0.000 1.060 300 V HN 0.696 nan 8.190 nan 0.000 0.443 301 A N 1.930 124.784 122.820 0.056 0.000 2.371 301 A HA 0.807 5.127 4.320 -0.000 0.000 0.257 301 A C 0.745 178.342 177.584 0.022 0.000 1.089 301 A CA 0.032 52.104 52.037 0.058 0.000 0.794 301 A CB 0.245 19.309 19.000 0.107 0.000 1.029 301 A HN 2.266 nan 8.150 nan 0.000 0.488 302 A N 0.691 123.522 122.820 0.018 0.000 2.540 302 A HA 0.482 4.802 4.320 -0.000 0.000 0.239 302 A C 1.492 179.078 177.584 0.002 0.000 1.061 302 A CA 0.857 52.894 52.037 -0.000 0.000 0.758 302 A CB -0.529 18.474 19.000 0.005 0.000 0.991 302 A HN 2.706 nan 8.150 nan 0.000 0.502 303 G N 0.173 108.960 108.800 -0.022 0.000 2.218 303 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.216 303 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.216 303 G C 0.227 175.096 174.900 -0.052 0.000 0.994 303 G CA 0.157 45.246 45.100 -0.018 0.000 0.637 303 G HN 1.996 nan 8.290 nan 0.000 0.505 304 V N 2.671 122.516 119.914 -0.115 0.000 2.347 304 V HA 0.691 4.811 4.120 -0.000 0.000 0.280 304 V C -2.141 173.797 176.094 -0.260 0.000 1.021 304 V CA -2.194 59.958 62.300 -0.246 0.000 0.847 304 V CB 1.512 33.031 31.823 -0.507 0.000 0.990 304 V HN 0.085 nan 8.190 nan 0.000 0.444 305 P HA 0.153 nan 4.420 nan 0.000 0.265 305 P C -0.787 176.325 177.300 -0.315 0.000 1.222 305 P CA 0.276 63.239 63.100 -0.227 0.000 0.767 305 P CB 0.531 32.116 31.700 -0.192 0.000 0.801 306 V N 4.712 124.477 119.914 -0.249 0.000 2.435 306 V HA 0.353 4.473 4.120 -0.000 0.000 0.290 306 V C 0.365 176.348 176.094 -0.185 0.000 1.030 306 V CA -0.070 62.075 62.300 -0.260 0.000 0.881 306 V CB 1.820 33.519 31.823 -0.205 0.000 0.983 306 V HN 0.449 nan 8.190 nan 0.000 0.445 307 T N 5.264 119.709 114.554 -0.181 0.000 2.786 307 T HA 0.390 4.740 4.350 -0.000 0.000 0.283 307 T C -0.169 174.512 174.700 -0.030 0.000 0.992 307 T CA -0.754 61.308 62.100 -0.063 0.000 0.954 307 T CB 1.063 69.942 68.868 0.018 0.000 0.934 307 T HN 0.542 nan 8.240 nan 0.000 0.440 308 K N 2.108 122.502 120.400 -0.010 0.000 2.319 308 K HA 0.099 4.419 4.320 -0.000 0.000 0.265 308 K C 1.206 177.836 176.600 0.051 0.000 1.000 308 K CA -0.226 56.064 56.287 0.006 0.000 0.943 308 K CB 0.899 33.408 32.500 0.015 0.000 0.950 308 K HN 0.656 nan 8.250 nan 0.000 0.485 309 E N 0.566 120.800 120.200 0.058 0.000 2.153 309 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 309 E C 1.701 178.363 176.600 0.102 0.000 0.988 309 E CA 1.502 57.942 56.400 0.067 0.000 0.811 309 E CB -0.037 29.692 29.700 0.049 0.000 0.746 309 E HN 0.630 nan 8.360 nan 0.000 0.466 310 S N 0.945 116.687 115.700 0.070 0.000 2.474 310 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 310 S C 1.610 176.246 174.600 0.060 0.000 0.997 310 S CA 0.761 58.993 58.200 0.054 0.000 0.949 310 S CB -0.072 63.151 63.200 0.038 0.000 0.766 310 S HN 0.224 nan 8.310 nan 0.000 0.517 311 E N -0.391 119.858 120.200 0.082 0.000 2.474 311 E HA 0.102 4.452 4.350 -0.000 0.000 0.194 311 E C -0.100 176.583 176.600 0.138 0.000 1.041 311 E CA -0.485 55.960 56.400 0.076 0.000 0.874 311 E CB 0.114 29.847 29.700 0.054 0.000 0.914 311 E HN 0.671 nan 8.360 nan 0.000 0.498 312 W N 2.585 123.857 121.300 -0.047 0.000 2.216 312 W HA 0.016 4.677 4.660 0.001 0.000 0.326 312 W C 0.540 177.028 176.519 -0.052 0.000 1.319 312 W CA -0.179 57.135 57.345 -0.052 0.000 1.213 312 W CB 0.722 30.125 29.460 -0.094 0.000 1.171 312 W HN -0.215 nan 8.180 nan 0.000 0.557 313 T N 3.435 117.788 114.554 -0.334 0.000 3.213 313 T HA 0.498 4.848 4.350 -0.000 0.000 0.240 313 T C 0.402 174.632 174.700 -0.782 0.000 1.033 313 T CA -0.272 61.565 62.100 -0.439 0.000 1.087 313 T CB -0.473 68.288 68.868 -0.179 0.000 1.119 313 T HN 0.526 nan 8.240 nan 0.000 0.571 314 G N 1.154 108.940 108.800 -1.689 0.000 2.557 314 G HA2 0.657 4.617 3.960 -0.000 0.000 0.292 314 G HA3 0.657 4.617 3.960 -0.000 0.000 0.292 314 G C -0.941 173.478 174.900 -0.801 0.000 1.237 314 G CA -0.996 43.113 45.100 -1.653 0.000 0.978 314 G HN 0.467 nan 8.290 nan 0.000 0.498 315 K N -0.445 119.698 120.400 -0.429 0.000 2.464 315 K HA 0.449 4.769 4.320 -0.000 0.000 0.253 315 K C -0.298 176.281 176.600 -0.035 0.000 0.933 315 K CA -0.885 55.294 56.287 -0.180 0.000 0.801 315 K CB 1.687 34.128 32.500 -0.098 0.000 1.271 315 K HN 0.340 nan 8.250 nan 0.000 0.430 316 N N 0.702 119.390 118.700 -0.020 0.000 2.747 316 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 316 N C -1.153 174.368 175.510 0.018 0.000 1.107 316 N CA 0.360 53.409 53.050 -0.002 0.000 0.707 316 N CB -1.394 37.101 38.487 0.012 0.000 1.054 316 N HN 0.557 nan 8.380 nan 0.000 0.555 317 F N 0.637 120.549 119.950 -0.063 0.000 2.543 317 F HA 0.348 4.874 4.527 -0.001 0.000 0.375 317 F C 0.205 175.928 175.800 -0.128 0.000 1.075 317 F CA -0.387 57.606 58.000 -0.011 0.000 1.225 317 F CB 0.584 39.675 39.000 0.150 0.000 1.099 317 F HN -0.100 nan 8.300 nan 0.000 0.561 318 V N 8.894 128.133 119.914 -1.126 0.000 2.409 318 V HA 0.380 4.500 4.120 -0.000 0.000 0.291 318 V C -2.007 173.312 176.094 -1.292 0.000 1.020 318 V CA -1.680 59.973 62.300 -1.078 0.000 0.848 318 V CB 1.276 32.454 31.823 -1.075 0.000 0.990 318 V HN 0.677 nan 8.190 nan 0.000 0.430 319 P HA 0.394 nan 4.420 nan 0.000 0.276 319 P C -2.773 174.403 177.300 -0.207 0.000 1.252 319 P CA -1.965 60.864 63.100 -0.453 0.000 0.802 319 P CB 0.435 32.113 31.700 -0.037 0.000 1.035 320 P HA 0.210 nan 4.420 nan 0.000 0.274 320 P C 0.887 178.145 177.300 -0.070 0.000 1.237 320 P CA -0.226 62.780 63.100 -0.156 0.000 0.793 320 P CB 1.002 32.519 31.700 -0.305 0.000 0.977 321 L N -0.296 120.906 121.223 -0.034 0.000 2.240 321 L HA 0.099 4.439 4.340 -0.000 0.000 0.211 321 L C 1.386 178.281 176.870 0.041 0.000 1.106 321 L CA 1.234 56.084 54.840 0.018 0.000 0.793 321 L CB -0.283 41.772 42.059 -0.008 0.000 0.927 321 L HN 0.510 nan 8.230 nan 0.000 0.446 322 K N -0.267 120.112 120.400 -0.036 0.000 2.578 322 K HA 0.289 4.609 4.320 -0.000 0.000 0.269 322 K C -1.239 175.271 176.600 -0.150 0.000 0.941 322 K CA -0.488 55.781 56.287 -0.030 0.000 0.847 322 K CB 2.032 34.498 32.500 -0.057 0.000 1.397 322 K HN -0.104 nan 8.250 nan 0.000 0.422 323 T N 0.632 115.114 114.554 -0.119 0.000 2.861 323 T HA 0.561 4.910 4.350 -0.000 0.000 0.287 323 T C -0.437 174.114 174.700 -0.248 0.000 1.003 323 T CA -0.908 61.075 62.100 -0.196 0.000 0.977 323 T CB 0.775 69.544 68.868 -0.164 0.000 0.996 323 T HN 0.402 nan 8.240 nan 0.000 0.448 324 L N 3.491 124.450 121.223 -0.441 0.000 2.433 324 L HA 0.528 4.868 4.340 -0.000 0.000 0.256 324 L C -1.370 175.089 176.870 -0.686 0.000 1.063 324 L CA -0.779 53.447 54.840 -1.023 0.000 0.922 324 L CB -0.071 41.334 42.059 -1.090 0.000 1.238 324 L HN 0.704 nan 8.230 nan 0.000 0.466 325 Y N -0.591 119.694 120.300 -0.024 0.000 2.638 325 Y HA 0.529 5.079 4.550 -0.000 0.000 0.339 325 Y C 0.427 176.313 175.900 -0.023 0.000 1.084 325 Y CA -0.946 57.137 58.100 -0.029 0.000 1.068 325 Y CB 2.213 40.657 38.460 -0.028 0.000 1.294 325 Y HN 0.079 nan 8.280 nan 0.000 0.480 326 T N 2.691 117.359 114.554 0.189 0.000 2.795 326 T HA 0.614 4.964 4.350 -0.000 0.000 0.282 326 T C -0.598 174.145 174.700 0.072 0.000 0.980 326 T CA -0.650 61.533 62.100 0.139 0.000 1.012 326 T CB 0.722 69.720 68.868 0.217 0.000 0.936 326 T HN 0.552 nan 8.240 nan 0.000 0.457 327 V N 1.352 121.278 119.914 0.020 0.000 3.158 327 V HA 0.663 4.783 4.120 -0.000 0.000 0.311 327 V C -0.705 175.413 176.094 0.040 0.000 1.181 327 V CA -1.296 60.971 62.300 -0.056 0.000 1.054 327 V CB 1.702 33.302 31.823 -0.371 0.000 1.085 327 V HN 0.789 nan 8.190 nan 0.000 0.446 328 Q N -0.209 119.627 119.800 0.061 0.000 2.199 328 Q HA 0.328 4.667 4.340 -0.000 0.000 0.232 328 Q C -0.002 176.061 176.000 0.105 0.000 0.969 328 Q CA -0.614 55.240 55.803 0.084 0.000 0.925 328 Q CB 1.134 29.914 28.738 0.070 0.000 1.198 328 Q HN 0.780 nan 8.270 nan 0.000 0.494 329 D N 0.483 120.942 120.400 0.098 0.000 2.265 329 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 329 D C 1.662 178.012 176.300 0.083 0.000 0.977 329 D CA 1.665 55.727 54.000 0.103 0.000 0.871 329 D CB -0.143 40.705 40.800 0.081 0.000 0.925 329 D HN 0.680 nan 8.370 nan 0.000 0.485 330 T N -2.700 111.893 114.554 0.065 0.000 3.148 330 T HA -0.098 4.252 4.350 -0.000 0.000 0.253 330 T C 0.834 175.538 174.700 0.006 0.000 1.134 330 T CA -0.385 61.735 62.100 0.034 0.000 1.051 330 T CB -0.594 68.289 68.868 0.026 0.000 0.959 330 T HN 0.074 nan 8.240 nan 0.000 0.525 331 Y N 3.299 123.528 120.300 -0.118 0.000 2.610 331 Y HA 0.162 4.711 4.550 -0.001 0.000 0.332 331 Y C 0.531 176.247 175.900 -0.306 0.000 1.201 331 Y CA -1.048 56.918 58.100 -0.223 0.000 1.465 331 Y CB 0.259 38.528 38.460 -0.317 0.000 1.283 331 Y HN 0.184 nan 8.280 nan 0.000 0.563 332 N N 5.667 123.798 118.700 -0.948 0.000 2.415 332 N HA -0.004 4.736 4.740 -0.000 0.000 0.246 332 N C -0.316 174.858 175.510 -0.561 0.000 1.078 332 N CA -0.211 52.491 53.050 -0.579 0.000 0.942 332 N CB 0.272 38.528 38.487 -0.386 0.000 1.140 332 N HN 0.852 nan 8.380 nan 0.000 0.501 333 Y N 1.850 122.165 120.300 0.024 0.000 2.529 333 Y HA 0.097 4.647 4.550 0.000 0.000 0.290 333 Y C 0.275 176.394 175.900 0.365 0.000 1.177 333 Y CA -0.055 58.206 58.100 0.269 0.000 1.305 333 Y CB 0.282 38.846 38.460 0.173 0.000 1.047 333 Y HN 0.450 nan 8.280 nan 0.000 0.522 334 N N 1.176 120.046 118.700 0.285 0.000 2.898 334 N HA 0.029 4.769 4.740 -0.000 0.000 0.245 334 N C -1.482 174.094 175.510 0.109 0.000 1.185 334 N CA -0.108 53.076 53.050 0.224 0.000 0.879 334 N CB 0.795 39.381 38.487 0.166 0.000 1.157 334 N HN 0.118 nan 8.380 nan 0.000 0.503 335 D N 2.204 122.673 120.400 0.115 0.000 2.313 335 D HA 0.179 4.819 4.640 -0.000 0.000 0.239 335 D C -1.222 175.096 176.300 0.029 0.000 1.142 335 D CA -1.974 52.055 54.000 0.048 0.000 0.847 335 D CB 1.809 42.649 40.800 0.067 0.000 1.082 335 D HN 0.190 nan 8.370 nan 0.000 0.480 336 P HA -0.083 nan 4.420 nan 0.000 0.225 336 P C 0.925 178.224 177.300 -0.002 0.000 1.148 336 P CA 0.677 63.781 63.100 0.007 0.000 0.779 336 P CB 0.219 31.922 31.700 0.005 0.000 0.780 337 T N -1.151 113.403 114.554 -0.000 0.000 2.915 337 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 337 T C 1.404 176.090 174.700 -0.023 0.000 1.071 337 T CA 0.880 62.977 62.100 -0.005 0.000 1.132 337 T CB -0.869 68.004 68.868 0.007 0.000 0.878 337 T HN 0.165 nan 8.240 nan 0.000 0.479 338 c N 2.176 120.754 118.600 -0.037 0.000 2.271 338 c HA 0.580 5.150 4.570 -0.000 0.000 0.364 338 c C 2.164 176.210 174.090 -0.073 0.000 1.337 338 c CA -0.858 55.424 56.329 -0.079 0.000 1.753 338 c CB -2.156 40.274 42.510 -0.132 0.000 2.123 338 c HN 0.790 nan 8.230 nan 0.000 0.577 339 G N 2.211 110.985 108.800 -0.044 0.000 2.684 339 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.358 339 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.358 339 G C 0.958 175.841 174.900 -0.028 0.000 1.164 339 G CA 1.498 46.578 45.100 -0.032 0.000 0.935 339 G HN 0.583 nan 8.290 nan 0.000 0.574 340 E N -0.447 119.734 120.200 -0.033 0.000 2.201 340 E HA 0.218 4.567 4.350 -0.000 0.000 0.193 340 E C 1.421 178.003 176.600 -0.029 0.000 0.957 340 E CA 0.115 56.504 56.400 -0.018 0.000 0.858 340 E CB 0.172 29.867 29.700 -0.007 0.000 0.816 340 E HN 0.353 nan 8.360 nan 0.000 0.475 341 M N 2.399 121.955 119.600 -0.073 0.000 3.593 341 M HA -0.024 4.455 4.480 -0.000 0.000 0.204 341 M C 0.945 177.083 176.300 -0.270 0.000 1.569 341 M CA 0.500 55.713 55.300 -0.144 0.000 1.694 341 M CB -0.408 32.041 32.600 -0.252 0.000 1.149 341 M HN 0.049 nan 8.290 nan 0.000 0.552 342 T N -2.460 112.002 114.554 -0.153 0.000 2.977 342 T HA -0.215 4.135 4.350 -0.000 0.000 0.271 342 T C 1.532 175.932 174.700 -0.501 0.000 1.105 342 T CA 1.401 63.395 62.100 -0.178 0.000 1.116 342 T CB -0.802 68.067 68.868 0.002 0.000 0.878 342 T HN 0.679 nan 8.240 nan 0.000 0.509 343 Y N 0.786 120.560 120.300 -0.875 0.000 2.373 343 Y HA 0.292 4.842 4.550 0.000 0.000 0.293 343 Y C 1.822 177.248 175.900 -0.790 0.000 1.129 343 Y CA -0.159 56.899 58.100 -1.737 0.000 1.226 343 Y CB -0.741 36.771 38.460 -1.581 0.000 1.000 343 Y HN 0.144 nan 8.280 nan 0.000 0.549 344 I N -0.086 119.901 120.570 -0.972 0.000 2.614 344 I HA -0.196 3.974 4.170 -0.000 0.000 0.258 344 I C 1.574 177.568 176.117 -0.204 0.000 1.189 344 I CA 0.841 61.798 61.300 -0.571 0.000 1.462 344 I CB -0.381 37.265 38.000 -0.590 0.000 1.092 344 I HN 0.378 nan 8.210 nan 0.000 0.442 345 c N 0.346 118.858 118.600 -0.147 0.000 2.673 345 c HA 0.066 4.636 4.570 -0.000 0.000 0.274 345 c C 0.721 175.028 174.090 0.362 0.000 1.276 345 c CA -0.944 55.435 56.329 0.084 0.000 1.701 345 c CB -1.514 41.038 42.510 0.070 0.000 1.836 345 c HN 0.364 nan 8.230 nan 0.000 0.596 346 W N 2.101 123.545 121.300 0.240 0.000 2.150 346 W HA 0.251 4.911 4.660 -0.000 0.000 0.341 346 W C -1.909 174.788 176.519 0.296 0.000 1.276 346 W CA -2.495 55.065 57.345 0.359 0.000 1.238 346 W CB -0.514 29.147 29.460 0.336 0.000 1.128 346 W HN 0.045 nan 8.180 nan 0.000 0.581 347 P HA 0.010 nan 4.420 nan 0.000 0.232 347 P C -0.079 177.453 177.300 0.387 0.000 1.738 347 P CA 0.416 63.704 63.100 0.314 0.000 0.948 347 P CB -0.452 31.184 31.700 -0.107 0.000 1.943 348 T N -3.316 111.466 114.554 0.381 0.000 2.804 348 T HA 0.501 4.851 4.350 -0.000 0.000 0.290 348 T C 0.728 175.549 174.700 0.201 0.000 1.099 348 T CA -0.413 61.807 62.100 0.200 0.000 1.011 348 T CB 1.756 70.741 68.868 0.195 0.000 1.291 348 T HN -0.101 nan 8.240 nan 0.000 0.523 349 V N -3.608 116.362 119.914 0.093 0.000 3.426 349 V HA 0.725 4.845 4.120 -0.000 0.000 0.279 349 V C 0.969 177.137 176.094 0.123 0.000 1.544 349 V CA 0.318 62.715 62.300 0.163 0.000 1.017 349 V CB -0.653 31.330 31.823 0.267 0.000 0.821 349 V HN 2.401 nan 8.190 nan 0.000 0.432 350 A N 1.116 123.981 122.820 0.075 0.000 2.429 350 A HA -0.052 4.268 4.320 -0.000 0.000 0.290 350 A C -1.707 175.909 177.584 0.053 0.000 1.439 350 A CA 0.442 52.513 52.037 0.058 0.000 0.731 350 A CB -2.249 16.802 19.000 0.084 0.000 1.138 350 A HN 0.639 nan 8.150 nan 0.000 0.384 351 P HA 0.195 nan 4.420 nan 0.000 0.266 351 P C 0.928 178.231 177.300 0.006 0.000 1.215 351 P CA 0.761 63.877 63.100 0.028 0.000 0.763 351 P CB 1.068 32.753 31.700 -0.024 0.000 0.806 352 S N 1.395 117.112 115.700 0.028 0.000 2.511 352 S HA 0.215 4.685 4.470 -0.000 0.000 0.214 352 S C 0.770 175.358 174.600 -0.021 0.000 0.997 352 S CA 0.001 58.201 58.200 -0.000 0.000 0.908 352 S CB -0.009 63.198 63.200 0.011 0.000 0.803 352 S HN 0.566 nan 8.310 nan 0.000 0.504 353 S N -0.489 115.214 115.700 0.006 0.000 2.683 353 S HA 0.709 5.179 4.470 -0.000 0.000 0.269 353 S C -2.223 172.396 174.600 0.032 0.000 1.165 353 S CA -0.114 58.093 58.200 0.011 0.000 0.840 353 S CB 0.961 64.179 63.200 0.030 0.000 1.169 353 S HN 1.143 nan 8.310 nan 0.000 0.490 354 A N 1.781 124.632 122.820 0.051 0.000 2.466 354 A HA 0.656 4.976 4.320 -0.000 0.000 0.284 354 A C -1.958 175.705 177.584 0.132 0.000 1.049 354 A CA -0.270 51.801 52.037 0.057 0.000 0.760 354 A CB 0.749 19.736 19.000 -0.022 0.000 1.274 354 A HN 1.019 nan 8.150 nan 0.000 0.412 355 Y N 2.633 122.953 120.300 0.032 0.000 2.350 355 Y HA 0.568 5.119 4.550 0.000 0.000 0.338 355 Y C -0.820 175.130 175.900 0.082 0.000 0.961 355 Y CA -0.852 57.287 58.100 0.064 0.000 1.100 355 Y CB 1.944 40.469 38.460 0.107 0.000 1.179 355 Y HN 0.461 nan 8.280 nan 0.000 0.454 356 V N 8.023 127.622 119.914 -0.525 0.000 2.353 356 V HA 0.025 4.145 4.120 -0.000 0.000 0.264 356 V C -0.573 175.201 176.094 -0.534 0.000 1.049 356 V CA -0.580 61.489 62.300 -0.385 0.000 0.896 356 V CB -0.366 31.269 31.823 -0.314 0.000 1.025 356 V HN 0.715 nan 8.190 nan 0.000 0.475 357 Y N 5.553 125.701 120.300 -0.253 0.000 2.650 357 Y HA 0.107 4.657 4.550 -0.001 0.000 0.342 357 Y C 1.279 177.194 175.900 0.025 0.000 1.110 357 Y CA 0.092 58.182 58.100 -0.017 0.000 1.438 357 Y CB 0.445 39.044 38.460 0.232 0.000 1.181 357 Y HN 0.591 nan 8.280 nan 0.000 0.526 358 K N 5.118 125.269 120.400 -0.415 0.000 2.387 358 K HA 0.245 4.564 4.320 -0.000 0.000 0.198 358 K C 1.300 177.657 176.600 -0.404 0.000 1.022 358 K CA 0.350 56.458 56.287 -0.300 0.000 1.128 358 K CB 0.069 32.442 32.500 -0.211 0.000 0.853 358 K HN 1.047 nan 8.250 nan 0.000 0.523 359 G N 1.254 109.495 108.800 -0.931 0.000 2.596 359 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.295 359 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.295 359 G C 0.318 175.049 174.900 -0.281 0.000 1.240 359 G CA -0.370 44.388 45.100 -0.570 0.000 0.985 359 G HN 0.692 nan 8.290 nan 0.000 0.555 360 G N -2.035 106.696 108.800 -0.115 0.000 2.369 360 G HA2 0.538 4.498 3.960 -0.000 0.000 0.295 360 G HA3 0.538 4.498 3.960 -0.000 0.000 0.295 360 G C 0.482 175.362 174.900 -0.034 0.000 1.298 360 G CA 0.450 45.503 45.100 -0.079 0.000 0.940 360 G HN 1.721 nan 8.290 nan 0.000 0.536 361 K N -0.489 119.893 120.400 -0.030 0.000 2.585 361 K HA 0.054 4.374 4.320 -0.000 0.000 0.194 361 K C 0.754 177.346 176.600 -0.013 0.000 1.037 361 K CA 1.243 57.520 56.287 -0.016 0.000 0.964 361 K CB 0.011 32.502 32.500 -0.014 0.000 0.787 361 K HN 0.333 nan 8.250 nan 0.000 0.488 362 K N 0.850 121.243 120.400 -0.013 0.000 2.860 362 K HA 0.239 4.559 4.320 -0.000 0.000 0.204 362 K C -0.846 175.756 176.600 0.003 0.000 1.127 362 K CA -0.299 55.980 56.287 -0.013 0.000 1.050 362 K CB 1.469 33.959 32.500 -0.017 0.000 0.745 362 K HN 0.193 nan 8.250 nan 0.000 0.459 363 A N 1.314 124.152 122.820 0.029 0.000 2.566 363 A HA 0.066 4.386 4.320 -0.000 0.000 0.245 363 A C 0.263 177.873 177.584 0.043 0.000 1.056 363 A CA 0.012 52.112 52.037 0.106 0.000 0.757 363 A CB -0.455 18.614 19.000 0.116 0.000 0.979 363 A HN 0.363 nan 8.150 nan 0.000 0.508 364 I N 2.445 123.018 120.570 0.005 0.000 2.683 364 I HA 0.008 4.178 4.170 -0.000 0.000 0.286 364 I C 1.298 177.288 176.117 -0.212 0.000 1.175 364 I CA 0.797 61.889 61.300 -0.346 0.000 1.429 364 I CB 0.593 37.976 38.000 -1.028 0.000 1.371 364 I HN 0.731 nan 8.210 nan 0.000 0.569 365 T N 3.050 117.499 114.554 -0.174 0.000 2.784 365 T HA 0.423 4.773 4.350 -0.000 0.000 0.291 365 T C 1.071 175.825 174.700 0.090 0.000 0.942 365 T CA -0.073 62.012 62.100 -0.025 0.000 1.161 365 T CB 0.665 69.514 68.868 -0.032 0.000 0.885 365 T HN 1.130 nan 8.240 nan 0.000 0.534 366 G N 2.326 111.236 108.800 0.183 0.000 2.179 366 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 366 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 366 G C 0.168 175.306 174.900 0.396 0.000 0.990 366 G CA -0.349 44.905 45.100 0.257 0.000 0.646 366 G HN 0.693 nan 8.290 nan 0.000 0.517 367 W N 2.020 123.341 121.300 0.035 0.000 3.325 367 W HA 0.589 5.249 4.660 -0.001 0.000 0.370 367 W C 0.510 177.124 176.519 0.158 0.000 1.169 367 W CA -0.985 56.362 57.345 0.004 0.000 1.874 367 W CB -0.010 29.299 29.460 -0.250 0.000 1.076 367 W HN 0.250 nan 8.180 nan 0.000 0.684 368 E N 1.285 121.681 120.200 0.326 0.000 2.415 368 E HA -0.008 4.342 4.350 -0.000 0.000 0.263 368 E C 0.846 177.533 176.600 0.146 0.000 0.995 368 E CA 0.495 57.040 56.400 0.240 0.000 0.915 368 E CB -0.059 29.729 29.700 0.146 0.000 0.951 368 E HN 0.007 nan 8.360 nan 0.000 0.449 369 N N 0.713 119.494 118.700 0.134 0.000 2.735 369 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 369 N C -0.721 174.804 175.510 0.025 0.000 1.083 369 N CA 1.369 54.393 53.050 -0.043 0.000 0.703 369 N CB -1.925 36.321 38.487 -0.402 0.000 1.005 369 N HN 0.653 nan 8.380 nan 0.000 0.550 370 T N -2.194 112.458 114.554 0.164 0.000 2.929 370 T HA 0.648 4.998 4.350 -0.000 0.000 0.284 370 T C 0.171 174.938 174.700 0.110 0.000 1.014 370 T CA -0.997 61.139 62.100 0.060 0.000 1.051 370 T CB 2.649 71.457 68.868 -0.100 0.000 1.028 370 T HN 0.163 nan 8.240 nan 0.000 0.485 371 L N 2.402 123.641 121.223 0.027 0.000 2.325 371 L HA 0.560 4.900 4.340 -0.000 0.000 0.281 371 L C -1.084 175.792 176.870 0.010 0.000 1.004 371 L CA -0.870 53.991 54.840 0.034 0.000 0.823 371 L CB 0.886 42.956 42.059 0.019 0.000 1.236 371 L HN 0.704 nan 8.230 nan 0.000 0.415 372 L N 6.164 127.437 121.223 0.084 0.000 2.265 372 L HA 0.542 4.882 4.340 -0.000 0.000 0.288 372 L C -0.762 176.178 176.870 0.117 0.000 1.058 372 L CA -0.713 54.179 54.840 0.086 0.000 0.809 372 L CB 1.467 43.641 42.059 0.192 0.000 1.179 372 L HN 0.340 nan 8.230 nan 0.000 0.429 373 V N 5.120 125.098 119.914 0.106 0.000 2.380 373 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 373 V C -2.132 174.067 176.094 0.174 0.000 1.015 373 V CA -1.588 60.793 62.300 0.136 0.000 0.834 373 V CB 1.680 33.578 31.823 0.125 0.000 1.009 373 V HN 0.582 nan 8.190 nan 0.000 0.428 374 P HA 0.218 nan 4.420 nan 0.000 0.279 374 P C -0.506 176.900 177.300 0.176 0.000 1.239 374 P CA -0.074 63.103 63.100 0.130 0.000 0.789 374 P CB 1.592 33.364 31.700 0.120 0.000 0.933 375 S N 2.772 118.586 115.700 0.189 0.000 2.449 375 S HA 0.317 4.787 4.470 -0.000 0.000 0.310 375 S C 1.179 175.840 174.600 0.102 0.000 1.096 375 S CA -0.797 57.500 58.200 0.162 0.000 1.095 375 S CB 0.057 63.348 63.200 0.152 0.000 1.007 375 S HN 0.292 nan 8.310 nan 0.000 0.474 376 L N 4.909 126.171 121.223 0.065 0.000 1.961 376 L HA 0.030 4.370 4.340 -0.000 0.000 0.209 376 L C 2.680 179.524 176.870 -0.044 0.000 1.075 376 L CA 1.389 56.236 54.840 0.013 0.000 0.749 376 L CB -0.437 41.644 42.059 0.036 0.000 0.890 376 L HN 0.743 nan 8.230 nan 0.000 0.433 377 K N -0.211 120.175 120.400 -0.023 0.000 2.283 377 K HA -0.105 4.214 4.320 -0.000 0.000 0.202 377 K C 1.859 178.370 176.600 -0.150 0.000 1.048 377 K CA 0.962 57.206 56.287 -0.072 0.000 0.948 377 K CB 0.158 32.642 32.500 -0.026 0.000 0.742 377 K HN 0.172 nan 8.250 nan 0.000 0.458 378 R N -0.207 120.192 120.500 -0.169 0.000 2.334 378 R HA 0.089 4.429 4.340 -0.000 0.000 0.212 378 R C 0.772 176.911 176.300 -0.269 0.000 0.897 378 R CA 0.747 56.642 56.100 -0.343 0.000 1.056 378 R CB 0.294 30.282 30.300 -0.520 0.000 1.046 378 R HN 0.474 nan 8.270 nan 0.000 0.513 379 G N 1.937 110.625 108.800 -0.187 0.000 2.273 379 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.280 379 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.280 379 G C 0.177 175.102 174.900 0.042 0.000 1.047 379 G CA 0.677 45.652 45.100 -0.208 0.000 0.869 379 G HN 0.305 nan 8.290 nan 0.000 0.502 380 V N -3.113 116.863 119.914 0.104 0.000 3.130 380 V HA 0.880 5.000 4.120 -0.000 0.000 0.310 380 V C 0.092 176.163 176.094 -0.038 0.000 1.158 380 V CA -1.913 60.416 62.300 0.048 0.000 1.029 380 V CB 2.328 34.019 31.823 -0.221 0.000 1.057 380 V HN 0.334 nan 8.190 nan 0.000 0.436 381 I N 1.896 122.325 120.570 -0.235 0.000 2.382 381 I HA 0.479 4.649 4.170 -0.000 0.000 0.286 381 I C -0.916 174.995 176.117 -0.344 0.000 1.002 381 I CA -0.186 60.971 61.300 -0.239 0.000 1.135 381 I CB 1.579 39.465 38.000 -0.189 0.000 1.288 381 I HN 0.540 nan 8.210 nan 0.000 0.448 382 F N 5.044 124.959 119.950 -0.058 0.000 2.399 382 F HA 0.398 4.924 4.527 -0.001 0.000 0.342 382 F C 0.854 176.532 175.800 -0.202 0.000 1.106 382 F CA -0.365 57.572 58.000 -0.105 0.000 1.196 382 F CB 0.816 39.787 39.000 -0.048 0.000 1.163 382 F HN 0.380 nan 8.300 nan 0.000 0.547 383 R N 4.865 125.311 120.500 -0.090 0.000 2.246 383 R HA 0.519 4.859 4.340 -0.000 0.000 0.332 383 R C -1.447 174.747 176.300 -0.177 0.000 0.974 383 R CA -0.376 55.534 56.100 -0.317 0.000 0.837 383 R CB 0.361 30.243 30.300 -0.697 0.000 1.145 383 R HN 0.737 nan 8.270 nan 0.000 0.467 384 I N 5.008 125.499 120.570 -0.131 0.000 2.330 384 I HA 0.219 4.389 4.170 -0.000 0.000 0.286 384 I C 0.068 176.132 176.117 -0.089 0.000 1.025 384 I CA -0.576 60.671 61.300 -0.088 0.000 1.197 384 I CB 1.470 39.430 38.000 -0.066 0.000 1.358 384 I HN 0.426 nan 8.210 nan 0.000 0.467 385 K N 6.324 126.676 120.400 -0.080 0.000 2.298 385 K HA 0.559 4.879 4.320 -0.000 0.000 0.280 385 K C -1.061 175.480 176.600 -0.099 0.000 1.032 385 K CA -0.295 55.956 56.287 -0.060 0.000 0.958 385 K CB 0.825 33.330 32.500 0.009 0.000 0.978 385 K HN 0.410 nan 8.250 nan 0.000 0.472 386 L N 2.169 123.273 121.223 -0.198 0.000 2.256 386 L HA 0.341 4.681 4.340 -0.000 0.000 0.261 386 L C -0.053 176.445 176.870 -0.619 0.000 1.022 386 L CA -0.731 53.881 54.840 -0.380 0.000 0.828 386 L CB 1.208 43.105 42.059 -0.270 0.000 1.374 386 L HN 0.799 nan 8.230 nan 0.000 0.436 387 D N -0.661 119.274 120.400 -0.775 0.000 2.383 387 D HA 0.155 4.795 4.640 -0.000 0.000 0.248 387 D C -2.161 173.845 176.300 -0.490 0.000 1.170 387 D CA -1.452 52.143 54.000 -0.675 0.000 0.977 387 D CB 1.110 41.564 40.800 -0.576 0.000 1.120 387 D HN 0.188 nan 8.370 nan 0.000 0.481 388 P HA -0.142 nan 4.420 nan 0.000 0.218 388 P C 1.264 178.430 177.300 -0.223 0.000 1.146 388 P CA 2.134 65.087 63.100 -0.245 0.000 0.813 388 P CB -0.126 31.524 31.700 -0.084 0.000 0.778 389 T N -6.994 107.467 114.554 -0.155 0.000 3.107 389 T HA 0.005 4.355 4.350 -0.000 0.000 0.249 389 T C 0.292 175.049 174.700 0.094 0.000 1.096 389 T CA -0.320 61.777 62.100 -0.005 0.000 1.012 389 T CB -1.114 67.754 68.868 0.000 0.000 0.977 389 T HN 0.054 nan 8.240 nan 0.000 0.527 390 Y N 0.976 121.226 120.300 -0.082 0.000 3.477 390 Y HA -0.256 4.294 4.550 0.000 0.000 0.216 390 Y C 1.578 177.428 175.900 -0.083 0.000 1.296 390 Y CA 0.399 58.445 58.100 -0.090 0.000 1.535 390 Y CB -2.662 35.758 38.460 -0.068 0.000 1.482 390 Y HN 0.315 nan 8.280 nan 0.000 0.597 391 S N -2.060 113.628 115.700 -0.021 0.000 2.499 391 S HA 0.126 4.596 4.470 -0.000 0.000 0.225 391 S C 0.914 175.487 174.600 -0.045 0.000 1.050 391 S CA 0.852 59.041 58.200 -0.019 0.000 0.928 391 S CB 0.962 64.146 63.200 -0.026 0.000 0.803 391 S HN 0.545 nan 8.310 nan 0.000 0.506 392 T N 1.653 116.140 114.554 -0.112 0.000 2.841 392 T HA 0.496 4.846 4.350 -0.000 0.000 0.296 392 T C -1.130 173.456 174.700 -0.189 0.000 1.166 392 T CA -0.554 61.480 62.100 -0.110 0.000 1.007 392 T CB 1.668 70.486 68.868 -0.083 0.000 1.253 392 T HN 0.189 nan 8.240 nan 0.000 0.511 393 T N 1.225 115.712 114.554 -0.112 0.000 2.907 393 T HA 0.646 4.996 4.350 -0.000 0.000 0.284 393 T C -1.172 173.509 174.700 -0.031 0.000 1.004 393 T CA -0.507 61.529 62.100 -0.105 0.000 1.063 393 T CB 0.539 69.384 68.868 -0.038 0.000 0.992 393 T HN 0.436 nan 8.240 nan 0.000 0.483 394 Y N 2.108 122.384 120.300 -0.040 0.000 2.328 394 Y HA 0.393 4.943 4.550 -0.000 0.000 0.337 394 Y C 1.096 176.974 175.900 -0.036 0.000 1.008 394 Y CA -0.912 57.166 58.100 -0.037 0.000 1.129 394 Y CB 0.263 38.698 38.460 -0.043 0.000 1.185 394 Y HN 0.915 nan 8.280 nan 0.000 0.476 395 D N 0.398 120.879 120.400 0.134 0.000 3.395 395 D HA -0.240 4.399 4.640 -0.000 0.000 0.238 395 D C -0.872 175.449 176.300 0.035 0.000 1.741 395 D CA 1.037 55.069 54.000 0.055 0.000 1.135 395 D CB -0.245 40.573 40.800 0.031 0.000 0.767 395 D HN 0.449 nan 8.370 nan 0.000 0.934 396 D N -0.095 120.313 120.400 0.013 0.000 2.549 396 D HA 0.605 5.245 4.640 -0.000 0.000 0.270 396 D C -0.261 176.025 176.300 -0.023 0.000 1.181 396 D CA -0.198 53.801 54.000 -0.001 0.000 1.070 396 D CB 0.428 41.232 40.800 0.006 0.000 1.154 396 D HN 0.492 nan 8.370 nan 0.000 0.602 397 A N 0.443 123.229 122.820 -0.056 0.000 2.310 397 A HA 0.439 4.759 4.320 -0.000 0.000 0.300 397 A C -0.236 177.424 177.584 0.127 0.000 1.269 397 A CA -0.528 51.465 52.037 -0.073 0.000 0.909 397 A CB -0.073 18.671 19.000 -0.426 0.000 1.144 397 A HN 0.257 nan 8.150 nan 0.000 0.540 398 V N 6.380 126.374 119.914 0.132 0.000 2.406 398 V HA 0.281 4.401 4.120 -0.000 0.000 0.272 398 V C -1.944 174.232 176.094 0.136 0.000 1.043 398 V CA -1.424 60.934 62.300 0.096 0.000 0.915 398 V CB 1.037 32.835 31.823 -0.042 0.000 0.988 398 V HN 0.810 nan 8.190 nan 0.000 0.466 399 P HA 0.355 nan 4.420 nan 0.000 0.275 399 P C -0.777 176.363 177.300 -0.267 0.000 1.227 399 P CA -0.139 62.825 63.100 -0.226 0.000 0.781 399 P CB 1.017 32.658 31.700 -0.097 0.000 0.906 400 M N 1.326 120.685 119.600 -0.401 0.000 2.667 400 M HA 0.402 4.882 4.480 -0.000 0.000 0.286 400 M C -0.143 175.880 176.300 -0.462 0.000 1.270 400 M CA -0.811 54.147 55.300 -0.569 0.000 0.826 400 M CB 1.413 33.438 32.600 -0.958 0.000 1.743 400 M HN 0.147 nan 8.290 nan 0.000 0.460 401 F N -0.275 119.489 119.950 -0.311 0.000 2.829 401 F HA -0.228 4.299 4.527 0.000 0.000 0.237 401 F C 0.387 176.190 175.800 0.006 0.000 1.017 401 F CA 0.141 57.952 58.000 -0.316 0.000 0.882 401 F CB -1.282 37.212 39.000 -0.843 0.000 0.795 401 F HN 0.419 nan 8.300 nan 0.000 0.848 402 K N 2.460 122.943 120.400 0.139 0.000 2.416 402 K HA 0.462 4.782 4.320 -0.000 0.000 0.283 402 K C 0.014 176.713 176.600 0.165 0.000 1.037 402 K CA 0.637 57.012 56.287 0.147 0.000 0.995 402 K CB 0.796 33.358 32.500 0.104 0.000 0.938 402 K HN 0.423 nan 8.250 nan 0.000 0.475 403 S N 1.893 117.662 115.700 0.114 0.000 2.595 403 S HA 0.267 4.737 4.470 -0.000 0.000 0.270 403 S C -0.886 173.682 174.600 -0.052 0.000 1.145 403 S CA -1.212 57.026 58.200 0.064 0.000 0.825 403 S CB 0.412 63.699 63.200 0.144 0.000 1.107 403 S HN 0.629 nan 8.310 nan 0.000 0.461 404 N N 1.058 119.730 118.700 -0.047 0.000 3.193 404 N HA 0.217 4.956 4.740 -0.000 0.000 0.312 404 N C -0.803 174.629 175.510 -0.131 0.000 1.261 404 N CA 0.048 53.047 53.050 -0.084 0.000 1.208 404 N CB -0.370 38.087 38.487 -0.050 0.000 1.471 404 N HN 0.437 nan 8.380 nan 0.000 0.548 405 N N -0.089 118.465 118.700 -0.244 0.000 2.416 405 N HA 0.340 5.079 4.740 -0.000 0.000 0.276 405 N C -1.061 174.171 175.510 -0.463 0.000 1.261 405 N CA -0.775 52.068 53.050 -0.346 0.000 0.790 405 N CB 1.795 40.017 38.487 -0.441 0.000 1.554 405 N HN 0.082 nan 8.380 nan 0.000 0.481 406 R N 1.829 122.135 120.500 -0.324 0.000 2.278 406 R HA 0.255 4.595 4.340 -0.000 0.000 0.322 406 R C -1.017 175.193 176.300 -0.150 0.000 1.058 406 R CA -0.460 55.510 56.100 -0.218 0.000 0.991 406 R CB 0.302 30.548 30.300 -0.090 0.000 1.140 406 R HN 0.503 nan 8.270 nan 0.000 0.518 407 Y N 1.445 121.755 120.300 0.016 0.000 2.544 407 Y HA -0.033 4.517 4.550 -0.000 0.000 0.330 407 Y C 1.643 177.550 175.900 0.012 0.000 1.136 407 Y CA -0.224 57.892 58.100 0.026 0.000 1.417 407 Y CB 0.730 39.213 38.460 0.037 0.000 1.229 407 Y HN 0.416 nan 8.280 nan 0.000 0.532 408 R N 0.917 121.517 120.500 0.166 0.000 2.250 408 R HA 0.171 4.511 4.340 -0.000 0.000 0.194 408 R C -0.902 175.403 176.300 0.008 0.000 0.927 408 R CA 0.722 56.849 56.100 0.044 0.000 1.052 408 R CB 0.514 30.817 30.300 0.006 0.000 1.055 408 R HN 0.755 nan 8.270 nan 0.000 0.537 409 D N -1.853 118.582 120.400 0.058 0.000 2.671 409 D HA 0.369 5.009 4.640 -0.000 0.000 0.273 409 D C -1.993 174.335 176.300 0.047 0.000 1.264 409 D CA -0.265 53.760 54.000 0.041 0.000 0.788 409 D CB 1.958 42.774 40.800 0.027 0.000 1.324 409 D HN -0.168 nan 8.370 nan 0.000 0.424 410 V N 1.747 121.668 119.914 0.012 0.000 2.882 410 V HA 0.671 4.791 4.120 -0.000 0.000 0.295 410 V C -1.283 174.612 176.094 -0.330 0.000 1.273 410 V CA -0.483 61.784 62.300 -0.055 0.000 0.949 410 V CB 1.393 33.204 31.823 -0.020 0.000 1.071 410 V HN 0.651 nan 8.190 nan 0.000 0.432 411 I N 3.856 124.212 120.570 -0.357 0.000 3.239 411 I HA 1.092 5.261 4.170 -0.000 0.000 0.314 411 I C -0.437 175.516 176.117 -0.273 0.000 1.126 411 I CA -0.794 60.017 61.300 -0.814 0.000 0.973 411 I CB 2.235 40.096 38.000 -0.231 0.000 1.252 411 I HN 0.897 nan 8.210 nan 0.000 0.463 412 A N 1.363 124.133 122.820 -0.083 0.000 2.454 412 A HA 0.777 5.097 4.320 -0.000 0.000 0.302 412 A C -0.291 177.313 177.584 0.033 0.000 1.079 412 A CA -0.298 51.861 52.037 0.203 0.000 0.731 412 A CB 1.427 20.695 19.000 0.446 0.000 1.299 412 A HN 0.993 nan 8.150 nan 0.000 0.413 413 S N 1.351 117.033 115.700 -0.029 0.000 2.600 413 S HA 0.402 4.872 4.470 -0.000 0.000 0.265 413 S C -1.812 172.503 174.600 -0.475 0.000 1.325 413 S CA -0.518 57.392 58.200 -0.484 0.000 1.002 413 S CB 0.274 63.392 63.200 -0.137 0.000 0.921 413 S HN 0.410 nan 8.310 nan 0.000 0.554 414 P HA -0.111 nan 4.420 nan 0.000 0.213 414 P C 0.775 177.958 177.300 -0.195 0.000 1.170 414 P CA 1.390 64.270 63.100 -0.368 0.000 0.902 414 P CB -0.179 31.354 31.700 -0.278 0.000 0.789 415 D N -1.498 118.825 120.400 -0.128 0.000 2.221 415 D HA -0.049 4.591 4.640 -0.000 0.000 0.204 415 D C 1.426 177.691 176.300 -0.059 0.000 0.982 415 D CA 1.836 55.795 54.000 -0.067 0.000 0.857 415 D CB -0.874 39.909 40.800 -0.029 0.000 0.934 415 D HN 0.279 nan 8.370 nan 0.000 0.475 416 G N 0.865 109.628 108.800 -0.061 0.000 2.182 416 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.248 416 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.248 416 G C 0.502 175.483 174.900 0.136 0.000 1.042 416 G CA 0.637 45.746 45.100 0.015 0.000 0.775 416 G HN 0.571 nan 8.290 nan 0.000 0.501 417 N N -1.744 116.996 118.700 0.066 0.000 2.197 417 N HA 0.367 5.107 4.740 -0.000 0.000 0.201 417 N C 0.511 176.059 175.510 0.064 0.000 1.148 417 N CA 0.393 53.464 53.050 0.036 0.000 0.883 417 N CB 1.078 39.551 38.487 -0.023 0.000 1.012 417 N HN 1.016 nan 8.380 nan 0.000 0.507 418 V N -0.984 118.962 119.914 0.053 0.000 2.656 418 V HA 0.629 4.749 4.120 -0.000 0.000 0.307 418 V C -0.793 175.230 176.094 -0.119 0.000 1.051 418 V CA -1.087 61.189 62.300 -0.040 0.000 0.893 418 V CB 1.718 33.441 31.823 -0.165 0.000 0.999 418 V HN 0.026 nan 8.190 nan 0.000 0.426 419 L N 4.922 126.063 121.223 -0.135 0.000 2.329 419 L HA 0.646 4.986 4.340 -0.000 0.000 0.279 419 L C -1.246 175.433 176.870 -0.317 0.000 1.014 419 L CA -0.601 54.182 54.840 -0.096 0.000 0.814 419 L CB 1.901 44.009 42.059 0.081 0.000 1.257 419 L HN 0.682 nan 8.230 nan 0.000 0.424 420 Y N 2.106 122.443 120.300 0.061 0.000 2.341 420 Y HA 0.582 5.132 4.550 -0.000 0.000 0.338 420 Y C 0.077 175.979 175.900 0.004 0.000 0.965 420 Y CA -1.048 57.070 58.100 0.030 0.000 1.108 420 Y CB 2.003 40.517 38.460 0.091 0.000 1.180 420 Y HN 0.315 nan 8.280 nan 0.000 0.458 421 V N 2.212 122.193 119.914 0.113 0.000 2.914 421 V HA 0.734 4.854 4.120 -0.000 0.000 0.314 421 V C -1.373 174.791 176.094 0.117 0.000 1.084 421 V CA -1.051 61.300 62.300 0.086 0.000 0.963 421 V CB 1.969 33.796 31.823 0.007 0.000 1.025 421 V HN 0.549 nan 8.190 nan 0.000 0.432 422 L N 3.596 124.896 121.223 0.129 0.000 2.334 422 L HA 0.849 5.189 4.340 -0.000 0.000 0.275 422 L C 0.599 177.567 176.870 0.164 0.000 1.036 422 L CA 0.389 55.301 54.840 0.120 0.000 0.807 422 L CB 1.993 44.105 42.059 0.089 0.000 1.231 422 L HN 1.129 nan 8.230 nan 0.000 0.438 423 T N -2.186 112.441 114.554 0.121 0.000 2.863 423 T HA 0.507 4.857 4.350 -0.000 0.000 0.285 423 T C -0.532 174.194 174.700 0.043 0.000 1.009 423 T CA -1.045 61.112 62.100 0.094 0.000 0.989 423 T CB 1.301 70.212 68.868 0.073 0.000 1.004 423 T HN 0.301 nan 8.240 nan 0.000 0.455 424 D N 2.206 122.618 120.400 0.019 0.000 2.443 424 D HA 0.151 4.790 4.640 -0.000 0.000 0.239 424 D C 1.357 177.661 176.300 0.007 0.000 1.136 424 D CA 0.142 54.153 54.000 0.018 0.000 0.879 424 D CB 1.104 41.909 40.800 0.009 0.000 1.195 424 D HN 0.639 nan 8.370 nan 0.000 0.443 425 T N 0.608 115.170 114.554 0.014 0.000 2.759 425 T HA 0.079 4.429 4.350 -0.000 0.000 0.269 425 T C 0.657 175.355 174.700 -0.003 0.000 1.042 425 T CA 1.389 63.492 62.100 0.005 0.000 1.140 425 T CB 0.130 69.002 68.868 0.006 0.000 0.864 425 T HN 0.596 nan 8.240 nan 0.000 0.455 426 A N -1.079 121.740 122.820 -0.002 0.000 2.608 426 A HA 0.725 5.045 4.320 -0.000 0.000 0.292 426 A C -0.217 177.365 177.584 -0.004 0.000 1.066 426 A CA -0.139 51.893 52.037 -0.007 0.000 0.676 426 A CB 0.984 19.981 19.000 -0.005 0.000 1.277 426 A HN 0.713 nan 8.150 nan 0.000 0.413 427 G N -0.191 108.604 108.800 -0.008 0.000 2.359 427 G HA2 0.357 4.317 3.960 -0.000 0.000 0.293 427 G HA3 0.357 4.317 3.960 -0.000 0.000 0.293 427 G C -1.490 173.402 174.900 -0.014 0.000 1.300 427 G CA -0.652 44.449 45.100 0.001 0.000 0.888 427 G HN 0.936 nan 8.290 nan 0.000 0.541 428 N N -1.010 117.690 118.700 -0.001 0.000 2.455 428 N HA 0.576 5.316 4.740 -0.000 0.000 0.280 428 N C -0.725 174.736 175.510 -0.081 0.000 1.055 428 N CA -0.452 52.574 53.050 -0.040 0.000 0.961 428 N CB 2.612 41.081 38.487 -0.031 0.000 1.121 428 N HN 0.512 nan 8.380 nan 0.000 0.476 429 V N 1.590 121.437 119.914 -0.111 0.000 3.114 429 V HA 0.264 4.384 4.120 -0.000 0.000 0.308 429 V C -1.228 174.779 176.094 -0.146 0.000 1.168 429 V CA -0.689 61.530 62.300 -0.135 0.000 1.015 429 V CB 2.281 34.022 31.823 -0.136 0.000 1.050 429 V HN 0.660 nan 8.190 nan 0.000 0.433 430 Q N 3.462 123.163 119.800 -0.164 0.000 2.279 430 Q HA 0.430 4.770 4.340 -0.000 0.000 0.256 430 Q C -0.292 175.642 176.000 -0.109 0.000 0.937 430 Q CA -0.368 55.346 55.803 -0.147 0.000 0.933 430 Q CB 1.133 29.763 28.738 -0.181 0.000 1.189 430 Q HN 0.705 nan 8.270 nan 0.000 0.417 431 K N 2.428 122.784 120.400 -0.074 0.000 2.440 431 K HA 0.093 4.413 4.320 -0.000 0.000 0.252 431 K C 0.405 176.995 176.600 -0.015 0.000 1.044 431 K CA -0.719 55.542 56.287 -0.042 0.000 0.962 431 K CB 0.369 32.850 32.500 -0.032 0.000 1.269 431 K HN 0.564 nan 8.250 nan 0.000 0.505 432 D N 1.141 121.545 120.400 0.006 0.000 2.123 432 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 432 D C 0.324 176.646 176.300 0.036 0.000 0.992 432 D CA 1.410 55.429 54.000 0.032 0.000 0.833 432 D CB -0.442 40.378 40.800 0.034 0.000 0.954 432 D HN 0.523 nan 8.370 nan 0.000 0.455 433 D N -1.217 119.194 120.400 0.019 0.000 2.348 433 D HA 0.227 4.867 4.640 -0.000 0.000 0.272 433 D C 1.633 177.944 176.300 0.018 0.000 1.237 433 D CA -0.077 53.936 54.000 0.021 0.000 1.042 433 D CB -0.266 40.540 40.800 0.010 0.000 1.117 433 D HN 0.009 nan 8.370 nan 0.000 0.548 434 G N -1.561 107.249 108.800 0.015 0.000 2.712 434 G HA2 0.040 4.000 3.960 -0.000 0.000 0.212 434 G HA3 0.040 4.000 3.960 -0.000 0.000 0.212 434 G C 0.655 175.541 174.900 -0.024 0.000 1.142 434 G CA 0.486 45.592 45.100 0.010 0.000 0.789 434 G HN 0.600 nan 8.290 nan 0.000 0.535 435 S N -0.463 115.220 115.700 -0.027 0.000 2.596 435 S HA 0.462 4.932 4.470 -0.000 0.000 0.260 435 S C -0.015 174.543 174.600 -0.070 0.000 1.336 435 S CA -0.427 57.746 58.200 -0.045 0.000 0.993 435 S CB 1.516 64.697 63.200 -0.033 0.000 0.923 435 S HN 0.097 nan 8.310 nan 0.000 0.567 436 V N 0.440 120.304 119.914 -0.084 0.000 2.919 436 V HA 0.852 4.972 4.120 -0.000 0.000 0.316 436 V C 0.318 176.364 176.094 -0.080 0.000 1.077 436 V CA -0.584 61.652 62.300 -0.107 0.000 0.977 436 V CB 1.822 33.552 31.823 -0.156 0.000 1.039 436 V HN 1.125 nan 8.190 nan 0.000 0.441 437 T N 0.669 115.175 114.554 -0.080 0.000 2.853 437 T HA 0.388 4.738 4.350 -0.000 0.000 0.311 437 T C -0.330 174.336 174.700 -0.057 0.000 1.307 437 T CA -0.326 61.739 62.100 -0.059 0.000 1.019 437 T CB 1.536 70.376 68.868 -0.048 0.000 1.264 437 T HN 0.880 nan 8.240 nan 0.000 0.497 438 N N 0.017 118.692 118.700 -0.041 0.000 2.184 438 N HA 0.166 4.906 4.740 -0.000 0.000 0.206 438 N C -0.089 175.402 175.510 -0.031 0.000 1.151 438 N CA -0.262 52.767 53.050 -0.034 0.000 0.878 438 N CB 0.370 38.843 38.487 -0.022 0.000 1.014 438 N HN 0.370 nan 8.380 nan 0.000 0.512 439 T N 2.357 116.891 114.554 -0.032 0.000 2.987 439 T HA 0.260 4.610 4.350 -0.000 0.000 0.288 439 T C 0.102 174.782 174.700 -0.034 0.000 0.981 439 T CA -0.354 61.730 62.100 -0.028 0.000 1.031 439 T CB -0.119 68.735 68.868 -0.022 0.000 0.976 439 T HN 0.159 nan 8.240 nan 0.000 0.612 440 L N 2.983 124.185 121.223 -0.035 0.000 2.331 440 L HA 0.286 4.626 4.340 -0.000 0.000 0.278 440 L C 1.897 178.747 176.870 -0.032 0.000 1.106 440 L CA -0.424 54.389 54.840 -0.045 0.000 0.824 440 L CB 0.825 42.855 42.059 -0.049 0.000 1.142 440 L HN 0.621 nan 8.230 nan 0.000 0.443 441 E N 2.768 122.948 120.200 -0.032 0.000 2.110 441 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 441 E C -0.133 176.462 176.600 -0.009 0.000 0.988 441 E CA 1.163 57.554 56.400 -0.014 0.000 0.804 441 E CB 0.295 29.994 29.700 -0.001 0.000 0.745 441 E HN 0.698 nan 8.360 nan 0.000 0.458 442 N N 1.113 119.804 118.700 -0.015 0.000 2.727 442 N HA 0.251 4.990 4.740 -0.000 0.000 0.252 442 N C -2.796 172.709 175.510 -0.009 0.000 1.283 442 N CA -1.250 51.796 53.050 -0.006 0.000 0.782 442 N CB 1.848 40.341 38.487 0.010 0.000 1.199 442 N HN -0.001 nan 8.380 nan 0.000 0.520 443 P HA 0.127 nan 4.420 nan 0.000 0.268 443 P C 0.746 178.045 177.300 -0.001 0.000 1.205 443 P CA 0.137 63.232 63.100 -0.009 0.000 0.771 443 P CB 0.584 32.277 31.700 -0.011 0.000 0.858 444 G N 2.128 110.931 108.800 0.005 0.000 2.293 444 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.271 444 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.271 444 G C -0.087 174.820 174.900 0.012 0.000 0.857 444 G CA 0.194 45.301 45.100 0.012 0.000 1.221 444 G HN 0.497 nan 8.290 nan 0.000 0.445 445 S N -0.266 115.447 115.700 0.022 0.000 2.634 445 S HA 0.708 5.178 4.470 -0.000 0.000 0.296 445 S C -0.183 174.438 174.600 0.034 0.000 1.104 445 S CA -0.862 57.349 58.200 0.018 0.000 0.920 445 S CB 2.261 65.466 63.200 0.008 0.000 1.111 445 S HN 0.572 nan 8.310 nan 0.000 0.493 446 L N 3.736 124.973 121.223 0.023 0.000 2.301 446 L HA 0.621 4.961 4.340 -0.000 0.000 0.278 446 L C -0.985 175.889 176.870 0.007 0.000 1.022 446 L CA -0.606 54.258 54.840 0.041 0.000 0.854 446 L CB 0.131 42.219 42.059 0.047 0.000 1.226 446 L HN 0.778 nan 8.230 nan 0.000 0.429 447 I N 2.628 123.172 120.570 -0.042 0.000 2.707 447 I HA 0.517 4.687 4.170 -0.000 0.000 0.309 447 I C -1.099 174.827 176.117 -0.318 0.000 1.001 447 I CA -0.756 60.417 61.300 -0.211 0.000 1.129 447 I CB 1.927 39.733 38.000 -0.324 0.000 1.308 447 I HN 0.583 nan 8.210 nan 0.000 0.466 448 K N 4.880 125.018 120.400 -0.437 0.000 2.292 448 K HA 0.511 4.830 4.320 -0.000 0.000 0.257 448 K C -2.047 174.172 176.600 -0.634 0.000 0.940 448 K CA -0.582 55.432 56.287 -0.455 0.000 0.811 448 K CB 1.399 33.756 32.500 -0.238 0.000 1.120 448 K HN 0.630 nan 8.250 nan 0.000 0.428 449 F N 2.060 121.811 119.950 -0.331 0.000 2.449 449 F HA 0.340 4.867 4.527 -0.000 0.000 0.342 449 F C 0.361 176.192 175.800 0.051 0.000 1.127 449 F CA -0.486 57.377 58.000 -0.228 0.000 0.975 449 F CB 2.278 40.845 39.000 -0.722 0.000 1.146 449 F HN 0.393 nan 8.300 nan 0.000 0.444 450 T N 0.000 114.740 114.554 0.309 0.000 3.816 450 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 450 T CA 0.000 62.200 62.100 0.167 0.000 1.349 450 T CB 0.000 68.889 68.868 0.035 0.000 0.612 450 T HN 0.000 nan 8.240 nan 0.000 0.658