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 1rye_1_A DATA FIRST_RESID 26 DATA SEQUENCE MPEDRRFGYA IVGLGKYALN QILPGFAGCQ HSRIEALVSG NAEKAKIVAA DATA SEQUENCE EYGVDPRKIY DYSNFDKIAK DPKIDAVYII LPNSLHAEFA IRAFKAGKHV DATA SEQUENCE MCEKPMATSV ADCQRMIDAA KAANKKLMIG YRCHYDPMNR AAVKLIRENQ DATA SEQUENCE LGKLGMVTTD NSDVMDQNDP AQQWRLRREL AGGGSLMDIG IYGLNGTRYL DATA SEQUENCE LGEEPIEVRA YTYSDPNDER FVEVEDRIIW QMRFRSGALS HGASSYSTTT DATA SEQUENCE TSRFSVQGDK AVLLMDPATG YYQNLISVQT PXXXXXXXXX XXXXPANNQF DATA SEQUENCE SAQLDHLAEA VINNKPVRSP GEEGMQDVRL IQAIYEAART GRPVNTDWGY DATA SEQUENCE VRQGGY 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 26 M HA 0.000 nan 4.480 nan 0.000 0.227 26 M C 0.000 176.291 176.300 -0.015 0.000 1.140 26 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 26 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 27 P HA -0.199 nan 4.420 nan 0.000 0.205 27 P C -0.303 177.016 177.300 0.033 0.000 1.046 27 P CA 1.599 64.715 63.100 0.027 0.000 0.968 27 P CB 0.063 31.780 31.700 0.029 0.000 0.753 28 E N 0.609 120.827 120.200 0.031 0.000 2.752 28 E HA 0.017 4.371 4.350 0.008 0.000 0.241 28 E C -0.084 176.541 176.600 0.042 0.000 1.016 28 E CA 0.717 57.141 56.400 0.041 0.000 0.952 28 E CB -0.918 28.804 29.700 0.036 0.000 0.921 28 E HN 0.370 nan 8.360 nan 0.000 0.515 29 D N 2.126 122.571 120.400 0.074 0.000 2.478 29 D HA 0.555 5.200 4.640 0.008 0.000 0.263 29 D C 0.814 177.187 176.300 0.121 0.000 1.153 29 D CA -0.740 53.322 54.000 0.102 0.000 1.038 29 D CB 1.314 42.215 40.800 0.169 0.000 1.120 29 D HN 0.405 nan 8.370 nan 0.000 0.564 30 R N -1.062 119.536 120.500 0.163 0.000 4.553 30 R HA 0.179 4.523 4.340 0.008 0.000 0.091 30 R C 1.366 177.764 176.300 0.165 0.000 0.590 30 R CA -0.581 55.607 56.100 0.147 0.000 0.554 30 R CB -0.112 30.265 30.300 0.127 0.000 0.733 30 R HN 0.256 nan 8.270 nan 0.000 0.352 31 R N 1.006 121.611 120.500 0.176 0.000 2.410 31 R HA -0.130 4.215 4.340 0.008 0.000 0.207 31 R C 0.649 177.058 176.300 0.181 0.000 1.020 31 R CA 1.921 58.117 56.100 0.160 0.000 0.796 31 R CB -1.118 29.272 30.300 0.150 0.000 0.771 31 R HN 0.149 nan 8.270 nan 0.000 0.435 32 F N 1.513 121.490 119.950 0.046 0.000 2.500 32 F HA -0.024 4.508 4.527 0.008 0.000 0.409 32 F C 0.787 176.588 175.800 0.002 0.000 0.982 32 F CA 0.714 58.703 58.000 -0.019 0.000 1.163 32 F CB 0.288 39.261 39.000 -0.045 0.000 0.942 32 F HN 0.214 nan 8.300 nan 0.000 0.535 33 G N 5.849 114.403 108.800 -0.409 0.000 2.370 33 G HA2 0.388 4.352 3.960 0.008 0.000 0.317 33 G HA3 0.388 4.352 3.960 0.008 0.000 0.317 33 G C -1.825 172.884 174.900 -0.319 0.000 1.162 33 G CA -0.374 44.587 45.100 -0.230 0.000 0.922 33 G HN 0.530 nan 8.290 nan 0.000 0.454 34 Y N 0.977 121.268 120.300 -0.015 0.000 2.361 34 Y HA 0.556 5.111 4.550 0.007 0.000 0.332 34 Y C 0.532 176.442 175.900 0.016 0.000 1.101 34 Y CA -0.499 57.642 58.100 0.068 0.000 1.137 34 Y CB 2.438 41.084 38.460 0.310 0.000 1.207 34 Y HN 0.677 nan 8.280 nan 0.000 0.463 35 A N 4.577 127.562 122.820 0.274 0.000 2.293 35 A HA 0.588 4.912 4.320 0.008 0.000 0.312 35 A C -1.137 176.580 177.584 0.221 0.000 1.309 35 A CA -0.575 51.566 52.037 0.174 0.000 0.839 35 A CB -0.319 18.753 19.000 0.121 0.000 1.155 35 A HN 0.558 nan 8.150 nan 0.000 0.501 36 I N 2.530 123.174 120.570 0.124 0.000 2.416 36 I HA 0.211 4.385 4.170 0.008 0.000 0.288 36 I C 0.000 176.132 176.117 0.024 0.000 1.051 36 I CA -0.006 61.328 61.300 0.056 0.000 1.375 36 I CB 1.506 39.468 38.000 -0.062 0.000 1.407 36 I HN 0.332 nan 8.210 nan 0.000 0.516 37 V N 5.791 125.700 119.914 -0.007 0.000 2.326 37 V HA 0.791 4.915 4.120 0.008 0.000 0.281 37 V C 0.314 176.348 176.094 -0.100 0.000 1.015 37 V CA -0.578 61.678 62.300 -0.073 0.000 0.823 37 V CB 0.670 32.392 31.823 -0.169 0.000 1.009 37 V HN 1.018 nan 8.190 nan 0.000 0.436 38 G N 4.904 113.676 108.800 -0.048 0.000 3.251 38 G HA2 -0.128 3.837 3.960 0.008 0.000 0.680 38 G HA3 -0.128 3.837 3.960 0.008 0.000 0.680 38 G C -0.745 174.133 174.900 -0.037 0.000 1.129 38 G CA -0.935 44.155 45.100 -0.016 0.000 0.994 38 G HN 0.698 nan 8.290 nan 0.000 0.450 39 L N 2.874 124.085 121.223 -0.019 0.000 2.399 39 L HA 0.504 4.848 4.340 0.008 0.000 0.257 39 L C 1.399 178.270 176.870 0.003 0.000 1.236 39 L CA 0.262 55.086 54.840 -0.028 0.000 1.144 39 L CB -0.144 41.900 42.059 -0.025 0.000 1.379 39 L HN 0.669 nan 8.230 nan 0.000 0.414 40 G N 0.179 108.986 108.800 0.012 0.000 2.971 40 G HA2 0.225 4.190 3.960 0.008 0.000 0.235 40 G HA3 0.225 4.190 3.960 0.008 0.000 0.235 40 G C 0.554 175.490 174.900 0.060 0.000 1.351 40 G CA -0.456 44.679 45.100 0.059 0.000 1.039 40 G HN 0.343 nan 8.290 nan 0.000 0.563 41 K N -1.629 118.837 120.400 0.109 0.000 2.020 41 K HA -0.188 4.137 4.320 0.008 0.000 0.212 41 K C 2.064 178.729 176.600 0.108 0.000 1.050 41 K CA 1.700 58.054 56.287 0.112 0.000 0.929 41 K CB -0.382 32.209 32.500 0.152 0.000 0.714 41 K HN 0.436 nan 8.250 nan 0.000 0.443 42 Y N 0.600 120.899 120.300 -0.001 0.000 2.184 42 Y HA -0.093 4.461 4.550 0.007 0.000 0.290 42 Y C 2.005 177.798 175.900 -0.177 0.000 1.129 42 Y CA 1.147 59.199 58.100 -0.080 0.000 1.144 42 Y CB -0.607 37.850 38.460 -0.005 0.000 0.995 42 Y HN 0.172 nan 8.280 nan 0.000 0.513 43 A N -0.101 122.637 122.820 -0.137 0.000 1.873 43 A HA -0.215 4.109 4.320 0.008 0.000 0.218 43 A C 2.063 179.478 177.584 -0.282 0.000 1.193 43 A CA 2.228 54.097 52.037 -0.279 0.000 0.629 43 A CB -1.148 17.742 19.000 -0.184 0.000 0.826 43 A HN 0.429 nan 8.150 nan 0.000 0.447 44 L N -0.087 121.037 121.223 -0.165 0.000 2.179 44 L HA -0.017 4.328 4.340 0.008 0.000 0.208 44 L C 1.996 178.798 176.870 -0.113 0.000 1.096 44 L CA 1.353 56.128 54.840 -0.109 0.000 0.779 44 L CB -0.678 41.366 42.059 -0.025 0.000 0.922 44 L HN 0.361 nan 8.230 nan 0.000 0.443 45 N N -1.208 117.397 118.700 -0.158 0.000 2.368 45 N HA -0.040 4.705 4.740 0.008 0.000 0.176 45 N C 1.491 176.793 175.510 -0.347 0.000 1.021 45 N CA 0.711 53.667 53.050 -0.157 0.000 0.888 45 N CB 0.283 38.733 38.487 -0.063 0.000 0.995 45 N HN 0.377 nan 8.380 nan 0.000 0.437 46 Q N -0.401 119.003 119.800 -0.660 0.000 2.532 46 Q HA 0.234 4.579 4.340 0.008 0.000 0.247 46 Q C 1.925 177.276 176.000 -1.082 0.000 0.872 46 Q CA 0.096 55.191 55.803 -1.181 0.000 0.963 46 Q CB 0.363 27.957 28.738 -1.906 0.000 1.159 46 Q HN 0.172 nan 8.270 nan 0.000 0.598 47 I N 1.067 121.114 120.570 -0.871 0.000 2.188 47 I HA -0.142 4.032 4.170 0.008 0.000 0.237 47 I C 2.281 178.230 176.117 -0.281 0.000 1.073 47 I CA 0.770 61.724 61.300 -0.576 0.000 1.359 47 I CB -1.080 36.560 38.000 -0.600 0.000 1.083 47 I HN 0.102 nan 8.210 nan 0.000 0.412 48 L N 1.088 122.162 121.223 -0.248 0.000 2.013 48 L HA -0.150 4.195 4.340 0.008 0.000 0.212 48 L C -0.302 176.562 176.870 -0.010 0.000 1.073 48 L CA 2.468 57.163 54.840 -0.242 0.000 0.753 48 L CB -2.331 39.257 42.059 -0.785 0.000 0.890 48 L HN 0.143 nan 8.230 nan 0.000 0.432 49 P HA -0.078 nan 4.420 nan 0.000 0.222 49 P C 1.554 178.883 177.300 0.047 0.000 1.147 49 P CA 1.448 64.611 63.100 0.106 0.000 0.790 49 P CB -0.172 31.529 31.700 0.002 0.000 0.780 50 G N -1.529 107.222 108.800 -0.082 0.000 2.471 50 G HA2 -0.232 3.732 3.960 0.008 0.000 0.219 50 G HA3 -0.232 3.732 3.960 0.008 0.000 0.219 50 G C 1.137 175.968 174.900 -0.115 0.000 1.125 50 G CA 0.189 45.225 45.100 -0.106 0.000 0.775 50 G HN 0.174 nan 8.290 nan 0.000 0.548 51 F N 1.783 121.727 119.950 -0.011 0.000 2.134 51 F HA -0.004 4.528 4.527 0.008 0.000 0.299 51 F C 3.038 178.871 175.800 0.054 0.000 1.097 51 F CA 0.892 58.909 58.000 0.029 0.000 1.264 51 F CB -0.399 38.616 39.000 0.025 0.000 1.001 51 F HN 0.232 nan 8.300 nan 0.000 0.479 52 A N 0.303 123.260 122.820 0.228 0.000 1.954 52 A HA -0.278 4.047 4.320 0.008 0.000 0.222 52 A C 2.355 179.999 177.584 0.099 0.000 1.199 52 A CA 2.144 54.272 52.037 0.152 0.000 0.657 52 A CB -1.662 17.412 19.000 0.123 0.000 0.823 52 A HN 0.428 nan 8.150 nan 0.000 0.463 53 G N -2.325 106.517 108.800 0.072 0.000 3.233 53 G HA2 0.312 4.277 3.960 0.008 0.000 0.227 53 G HA3 0.312 4.277 3.960 0.008 0.000 0.227 53 G C 0.230 175.140 174.900 0.017 0.000 1.175 53 G CA 0.309 45.436 45.100 0.044 0.000 0.781 53 G HN 0.474 nan 8.290 nan 0.000 0.542 54 C N -0.483 118.833 119.300 0.026 0.000 2.459 54 C HA 0.369 4.834 4.460 0.008 0.000 0.374 54 C C 1.548 176.515 174.990 -0.038 0.000 1.241 54 C CA -0.203 58.813 59.018 -0.003 0.000 2.352 54 C CB 1.564 29.339 27.740 0.057 0.000 2.490 54 C HN 0.570 nan 8.230 nan 0.000 0.583 55 Q N -0.729 118.956 119.800 -0.191 0.000 2.350 55 Q HA 0.101 4.445 4.340 0.008 0.000 0.225 55 Q C 0.900 176.639 176.000 -0.434 0.000 0.878 55 Q CA 0.720 56.299 55.803 -0.373 0.000 0.935 55 Q CB 0.249 28.623 28.738 -0.607 0.000 1.099 55 Q HN 0.844 nan 8.270 nan 0.000 0.527 56 H N -2.242 116.896 119.070 0.113 0.000 3.436 56 H HA 0.289 4.850 4.556 0.008 0.000 0.244 56 H C 0.168 175.645 175.328 0.248 0.000 1.009 56 H CA -0.003 56.128 56.048 0.138 0.000 1.129 56 H CB 0.674 30.480 29.762 0.074 0.000 1.473 56 H HN -0.068 nan 8.280 nan 0.000 0.510 57 S N 2.616 118.562 115.700 0.411 0.000 2.584 57 S HA 0.502 4.976 4.470 0.008 0.000 0.273 57 S C 0.622 175.624 174.600 0.670 0.000 1.311 57 S CA -0.704 57.880 58.200 0.641 0.000 1.034 57 S CB 1.606 65.234 63.200 0.714 0.000 0.939 57 S HN 0.469 nan 8.310 nan 0.000 0.513 58 R N 0.418 121.290 120.500 0.620 0.000 2.707 58 R HA 0.558 4.902 4.340 0.008 0.000 0.272 58 R C -1.694 174.507 176.300 -0.166 0.000 1.011 58 R CA -0.876 55.351 56.100 0.211 0.000 0.893 58 R CB 0.641 31.022 30.300 0.136 0.000 1.233 58 R HN 0.521 nan 8.270 nan 0.000 0.464 59 I N 2.827 123.055 120.570 -0.570 0.000 2.329 59 I HA 0.082 4.257 4.170 0.008 0.000 0.295 59 I C 0.669 176.673 176.117 -0.188 0.000 1.109 59 I CA -0.037 60.931 61.300 -0.553 0.000 1.297 59 I CB 1.187 38.790 38.000 -0.661 0.000 1.433 59 I HN 0.825 nan 8.210 nan 0.000 0.509 60 E N 5.246 125.398 120.200 -0.080 0.000 2.127 60 E HA 0.261 4.615 4.350 0.008 0.000 0.191 60 E C 0.252 176.858 176.600 0.010 0.000 0.964 60 E CA 0.552 56.939 56.400 -0.022 0.000 0.832 60 E CB 0.521 30.214 29.700 -0.012 0.000 0.790 60 E HN 0.697 nan 8.360 nan 0.000 0.465 61 A N -0.527 122.310 122.820 0.028 0.000 2.593 61 A HA 0.724 5.049 4.320 0.008 0.000 0.290 61 A C -1.637 175.991 177.584 0.074 0.000 1.126 61 A CA -0.755 51.337 52.037 0.091 0.000 0.695 61 A CB 1.029 20.135 19.000 0.176 0.000 1.290 61 A HN 0.087 nan 8.150 nan 0.000 0.414 62 L N 0.041 121.333 121.223 0.116 0.000 2.422 62 L HA 0.708 5.053 4.340 0.008 0.000 0.264 62 L C -1.185 175.760 176.870 0.124 0.000 0.984 62 L CA -1.059 53.823 54.840 0.069 0.000 0.819 62 L CB 2.272 44.337 42.059 0.011 0.000 1.330 62 L HN 0.434 nan 8.230 nan 0.000 0.410 63 V N 0.886 120.833 119.914 0.054 0.000 2.487 63 V HA 0.757 4.882 4.120 0.008 0.000 0.298 63 V C -0.332 175.632 176.094 -0.217 0.000 1.028 63 V CA -0.375 61.926 62.300 0.001 0.000 0.860 63 V CB 1.568 33.413 31.823 0.036 0.000 0.991 63 V HN 0.794 nan 8.190 nan 0.000 0.427 64 S N 2.605 118.072 115.700 -0.389 0.000 2.537 64 S HA 0.612 5.086 4.470 0.008 0.000 0.271 64 S C 0.632 174.886 174.600 -0.577 0.000 1.148 64 S CA 0.198 58.115 58.200 -0.472 0.000 0.868 64 S CB 1.926 65.024 63.200 -0.170 0.000 1.115 64 S HN 1.074 nan 8.310 nan 0.000 0.461 65 G N 2.173 110.711 108.800 -0.437 0.000 3.181 65 G HA2 0.146 4.111 3.960 0.008 0.000 0.219 65 G HA3 0.146 4.111 3.960 0.008 0.000 0.219 65 G C 0.152 175.037 174.900 -0.026 0.000 1.182 65 G CA -0.166 44.860 45.100 -0.123 0.000 0.791 65 G HN 0.556 nan 8.290 nan 0.000 0.537 66 N N 0.350 119.018 118.700 -0.054 0.000 2.573 66 N HA 0.428 5.173 4.740 0.008 0.000 0.262 66 N C 1.052 176.540 175.510 -0.036 0.000 1.029 66 N CA 0.043 53.080 53.050 -0.021 0.000 0.882 66 N CB 1.621 40.108 38.487 -0.000 0.000 1.204 66 N HN -0.066 nan 8.380 nan 0.000 0.519 67 A N 3.139 125.940 122.820 -0.031 0.000 1.858 67 A HA -0.138 4.186 4.320 0.008 0.000 0.216 67 A C 1.796 179.366 177.584 -0.023 0.000 1.190 67 A CA 1.423 53.440 52.037 -0.033 0.000 0.617 67 A CB -0.519 18.464 19.000 -0.028 0.000 0.827 67 A HN 0.797 nan 8.150 nan 0.000 0.443 68 E N -0.332 119.859 120.200 -0.014 0.000 2.070 68 E HA -0.275 4.079 4.350 0.008 0.000 0.197 68 E C 2.123 178.719 176.600 -0.006 0.000 1.004 68 E CA 1.750 58.145 56.400 -0.009 0.000 0.805 68 E CB -0.128 29.569 29.700 -0.004 0.000 0.744 68 E HN 0.619 nan 8.360 nan 0.000 0.451 69 K N -0.046 120.352 120.400 -0.004 0.000 2.002 69 K HA -0.146 4.178 4.320 0.008 0.000 0.209 69 K C 2.053 178.653 176.600 0.000 0.000 1.048 69 K CA 1.280 57.568 56.287 0.001 0.000 0.930 69 K CB -0.212 32.291 32.500 0.005 0.000 0.714 69 K HN 0.136 nan 8.250 nan 0.000 0.438 70 A N 1.257 124.070 122.820 -0.012 0.000 1.972 70 A HA -0.199 4.126 4.320 0.008 0.000 0.219 70 A C 1.977 179.558 177.584 -0.004 0.000 1.169 70 A CA 1.953 53.981 52.037 -0.013 0.000 0.635 70 A CB -0.467 18.514 19.000 -0.033 0.000 0.810 70 A HN 0.310 nan 8.150 nan 0.000 0.446 71 K N 0.389 120.784 120.400 -0.010 0.000 2.148 71 K HA 0.004 4.329 4.320 0.008 0.000 0.204 71 K C 1.493 178.093 176.600 0.000 0.000 1.050 71 K CA 1.538 57.819 56.287 -0.009 0.000 0.942 71 K CB -0.506 31.985 32.500 -0.014 0.000 0.724 71 K HN 0.532 nan 8.250 nan 0.000 0.446 72 I N -0.290 120.283 120.570 0.005 0.000 2.333 72 I HA -0.186 3.988 4.170 0.008 0.000 0.246 72 I C 1.913 178.047 176.117 0.028 0.000 1.106 72 I CA 0.629 61.934 61.300 0.008 0.000 1.411 72 I CB -0.122 37.883 38.000 0.007 0.000 1.082 72 I HN -0.098 nan 8.210 nan 0.000 0.420 73 V N 1.232 121.177 119.914 0.051 0.000 2.427 73 V HA -0.255 3.869 4.120 0.008 0.000 0.248 73 V C 2.756 178.938 176.094 0.146 0.000 1.051 73 V CA 1.888 64.261 62.300 0.122 0.000 1.048 73 V CB -1.041 30.835 31.823 0.089 0.000 0.666 73 V HN 0.465 nan 8.190 nan 0.000 0.456 74 A N 0.220 123.081 122.820 0.069 0.000 1.877 74 A HA -0.128 4.196 4.320 0.008 0.000 0.216 74 A C 2.452 180.062 177.584 0.044 0.000 1.186 74 A CA 2.161 54.231 52.037 0.054 0.000 0.620 74 A CB -0.832 18.178 19.000 0.017 0.000 0.822 74 A HN 0.563 nan 8.150 nan 0.000 0.443 75 A N -0.224 122.607 122.820 0.017 0.000 1.877 75 A HA -0.190 4.135 4.320 0.008 0.000 0.216 75 A C 1.950 179.515 177.584 -0.032 0.000 1.186 75 A CA 1.669 53.701 52.037 -0.008 0.000 0.620 75 A CB -0.577 18.413 19.000 -0.017 0.000 0.822 75 A HN 0.638 nan 8.150 nan 0.000 0.443 76 E N -1.275 118.895 120.200 -0.049 0.000 2.038 76 E HA -0.209 4.146 4.350 0.008 0.000 0.195 76 E C 1.437 177.861 176.600 -0.294 0.000 1.000 76 E CA 1.624 57.912 56.400 -0.187 0.000 0.803 76 E CB -0.308 29.242 29.700 -0.250 0.000 0.750 76 E HN 0.825 nan 8.360 nan 0.000 0.448 77 Y N -0.188 120.089 120.300 -0.039 0.000 2.471 77 Y HA 0.188 4.742 4.550 0.007 0.000 0.286 77 Y C 1.222 177.094 175.900 -0.047 0.000 1.188 77 Y CA 0.399 58.471 58.100 -0.048 0.000 1.286 77 Y CB 0.628 39.043 38.460 -0.075 0.000 1.072 77 Y HN 0.107 nan 8.280 nan 0.000 0.517 78 G N 0.939 109.768 108.800 0.048 0.000 2.298 78 G HA2 -0.240 3.724 3.960 0.008 0.000 0.287 78 G HA3 -0.240 3.724 3.960 0.008 0.000 0.287 78 G C -0.431 174.487 174.900 0.030 0.000 1.075 78 G CA 0.142 45.257 45.100 0.025 0.000 0.960 78 G HN 0.141 nan 8.290 nan 0.000 0.502 79 V N 0.676 120.611 119.914 0.035 0.000 2.481 79 V HA 0.335 4.460 4.120 0.008 0.000 0.286 79 V C 0.701 176.799 176.094 0.007 0.000 1.042 79 V CA -0.887 61.423 62.300 0.016 0.000 0.928 79 V CB 1.858 33.690 31.823 0.014 0.000 0.986 79 V HN 0.480 nan 8.190 nan 0.000 0.462 80 D N 7.687 128.089 120.400 0.003 0.000 2.389 80 D HA 0.036 4.681 4.640 0.008 0.000 0.263 80 D C -1.149 175.142 176.300 -0.015 0.000 1.255 80 D CA -1.327 52.670 54.000 -0.005 0.000 0.914 80 D CB 1.600 42.398 40.800 -0.004 0.000 1.116 80 D HN 0.313 nan 8.370 nan 0.000 0.502 81 P HA -0.172 nan 4.420 nan 0.000 0.223 81 P C 0.834 178.094 177.300 -0.066 0.000 1.140 81 P CA 0.846 63.924 63.100 -0.037 0.000 0.783 81 P CB 0.202 31.883 31.700 -0.032 0.000 0.759 82 R N -0.087 120.372 120.500 -0.069 0.000 2.275 82 R HA 0.082 4.427 4.340 0.008 0.000 0.199 82 R C 1.370 177.568 176.300 -0.171 0.000 0.989 82 R CA 0.454 56.489 56.100 -0.108 0.000 1.016 82 R CB 0.025 30.279 30.300 -0.076 0.000 0.918 82 R HN 0.188 nan 8.270 nan 0.000 0.473 83 K N 1.054 121.396 120.400 -0.098 0.000 2.684 83 K HA 0.228 4.553 4.320 0.008 0.000 0.215 83 K C -0.188 176.414 176.600 0.002 0.000 1.073 83 K CA 0.187 56.458 56.287 -0.026 0.000 1.197 83 K CB 0.481 33.034 32.500 0.089 0.000 0.955 83 K HN 0.153 nan 8.250 nan 0.000 0.473 84 I N 1.911 122.385 120.570 -0.160 0.000 2.371 84 I HA 0.197 4.372 4.170 0.008 0.000 0.282 84 I C -0.689 175.338 176.117 -0.151 0.000 1.031 84 I CA -0.891 60.374 61.300 -0.059 0.000 1.180 84 I CB 0.321 38.283 38.000 -0.062 0.000 1.336 84 I HN -0.022 nan 8.210 nan 0.000 0.467 85 Y N 3.709 124.007 120.300 -0.003 0.000 2.453 85 Y HA 0.367 4.922 4.550 0.007 0.000 0.326 85 Y C 0.426 176.295 175.900 -0.052 0.000 1.186 85 Y CA -1.190 56.919 58.100 0.017 0.000 1.200 85 Y CB 0.735 39.259 38.460 0.107 0.000 1.247 85 Y HN 0.549 nan 8.280 nan 0.000 0.482 86 D N -1.237 119.218 120.400 0.093 0.000 2.564 86 D HA 0.135 4.779 4.640 0.008 0.000 0.273 86 D C -0.070 176.221 176.300 -0.016 0.000 1.192 86 D CA -0.486 53.446 54.000 -0.114 0.000 1.080 86 D CB 0.196 40.958 40.800 -0.063 0.000 1.160 86 D HN 0.419 nan 8.370 nan 0.000 0.607 87 Y N -0.825 119.581 120.300 0.178 0.000 2.561 87 Y HA 0.016 4.571 4.550 0.007 0.000 0.291 87 Y C 2.444 178.503 175.900 0.266 0.000 1.141 87 Y CA 0.801 59.055 58.100 0.257 0.000 1.303 87 Y CB -0.566 38.020 38.460 0.210 0.000 1.015 87 Y HN 0.395 nan 8.280 nan 0.000 0.547 88 S N 0.031 115.909 115.700 0.295 0.000 2.404 88 S HA -0.096 4.379 4.470 0.008 0.000 0.223 88 S C 1.519 176.240 174.600 0.201 0.000 1.040 88 S CA 0.751 59.078 58.200 0.212 0.000 0.957 88 S CB -0.545 62.741 63.200 0.143 0.000 0.826 88 S HN 0.556 nan 8.310 nan 0.000 0.491 89 N N 0.825 119.657 118.700 0.219 0.000 2.268 89 N HA 0.050 4.794 4.740 0.008 0.000 0.204 89 N C 0.992 176.680 175.510 0.296 0.000 1.124 89 N CA -0.348 52.830 53.050 0.213 0.000 0.838 89 N CB -0.725 37.869 38.487 0.178 0.000 0.994 89 N HN 0.320 nan 8.380 nan 0.000 0.489 90 F N 2.817 122.873 119.950 0.177 0.000 2.085 90 F HA -0.278 4.253 4.527 0.007 0.000 0.299 90 F C 1.370 177.161 175.800 -0.016 0.000 1.096 90 F CA 1.895 59.966 58.000 0.119 0.000 1.227 90 F CB -0.426 38.719 39.000 0.241 0.000 0.983 90 F HN 0.030 nan 8.300 nan 0.000 0.482 91 D N 0.307 120.603 120.400 -0.173 0.000 2.228 91 D HA -0.194 4.450 4.640 0.008 0.000 0.203 91 D C 1.851 177.994 176.300 -0.261 0.000 0.988 91 D CA 1.141 54.960 54.000 -0.301 0.000 0.864 91 D CB -0.330 40.410 40.800 -0.100 0.000 0.928 91 D HN 0.362 nan 8.370 nan 0.000 0.469 92 K N 1.254 121.586 120.400 -0.113 0.000 2.520 92 K HA -0.095 4.230 4.320 0.008 0.000 0.197 92 K C 2.163 178.708 176.600 -0.092 0.000 1.043 92 K CA 0.168 56.450 56.287 -0.009 0.000 0.944 92 K CB -0.472 32.142 32.500 0.190 0.000 0.770 92 K HN 0.510 nan 8.250 nan 0.000 0.480 93 I N -2.557 117.767 120.570 -0.411 0.000 2.756 93 I HA -0.074 4.101 4.170 0.008 0.000 0.262 93 I C 2.003 177.956 176.117 -0.274 0.000 1.225 93 I CA 0.915 61.923 61.300 -0.488 0.000 1.472 93 I CB -0.527 37.015 38.000 -0.763 0.000 1.094 93 I HN -0.121 nan 8.210 nan 0.000 0.454 94 A N 2.021 124.701 122.820 -0.234 0.000 2.067 94 A HA -0.110 4.214 4.320 0.008 0.000 0.219 94 A C 2.231 179.758 177.584 -0.095 0.000 1.158 94 A CA 1.226 53.169 52.037 -0.156 0.000 0.661 94 A CB -0.471 18.450 19.000 -0.133 0.000 0.801 94 A HN 0.509 nan 8.150 nan 0.000 0.452 95 K N -0.290 120.069 120.400 -0.068 0.000 2.525 95 K HA -0.014 4.310 4.320 0.008 0.000 0.192 95 K C -0.346 176.244 176.600 -0.018 0.000 1.029 95 K CA 0.382 56.652 56.287 -0.029 0.000 1.029 95 K CB 0.141 32.641 32.500 -0.000 0.000 0.814 95 K HN 0.293 nan 8.250 nan 0.000 0.503 96 D N 0.939 121.319 120.400 -0.033 0.000 2.461 96 D HA 0.093 4.737 4.640 0.008 0.000 0.240 96 D C -1.773 174.497 176.300 -0.049 0.000 1.094 96 D CA -2.486 51.502 54.000 -0.020 0.000 0.868 96 D CB 1.556 42.366 40.800 0.016 0.000 1.062 96 D HN -0.124 nan 8.370 nan 0.000 0.530 97 P HA -0.137 nan 4.420 nan 0.000 0.222 97 P C 1.047 178.310 177.300 -0.062 0.000 1.147 97 P CA 0.449 63.519 63.100 -0.050 0.000 0.790 97 P CB 0.580 32.260 31.700 -0.033 0.000 0.780 98 K N 0.091 120.462 120.400 -0.049 0.000 2.211 98 K HA -0.011 4.313 4.320 0.008 0.000 0.204 98 K C 1.249 177.791 176.600 -0.097 0.000 1.047 98 K CA 0.525 56.780 56.287 -0.054 0.000 0.935 98 K CB -0.554 31.932 32.500 -0.024 0.000 0.728 98 K HN 0.353 nan 8.250 nan 0.000 0.452 99 I N 2.425 122.932 120.570 -0.105 0.000 2.308 99 I HA -0.020 4.154 4.170 0.008 0.000 0.293 99 I C 0.870 176.859 176.117 -0.214 0.000 1.078 99 I CA -0.041 61.169 61.300 -0.150 0.000 1.292 99 I CB 0.700 38.621 38.000 -0.131 0.000 1.423 99 I HN -0.011 nan 8.210 nan 0.000 0.493 100 D N 5.084 125.262 120.400 -0.371 0.000 2.262 100 D HA 0.159 4.803 4.640 0.008 0.000 0.212 100 D C 0.685 176.766 176.300 -0.365 0.000 0.964 100 D CA 0.714 54.439 54.000 -0.459 0.000 0.875 100 D CB 0.744 40.955 40.800 -0.981 0.000 0.996 100 D HN 0.595 nan 8.370 nan 0.000 0.497 101 A N 0.127 122.657 122.820 -0.482 0.000 2.569 101 A HA 0.611 4.936 4.320 0.008 0.000 0.290 101 A C -1.134 176.467 177.584 0.028 0.000 1.136 101 A CA -0.502 51.436 52.037 -0.164 0.000 0.710 101 A CB 1.878 20.807 19.000 -0.118 0.000 1.303 101 A HN -0.091 nan 8.150 nan 0.000 0.413 102 V N 0.293 120.315 119.914 0.179 0.000 2.769 102 V HA 0.486 4.610 4.120 0.008 0.000 0.312 102 V C -1.555 174.774 176.094 0.391 0.000 1.061 102 V CA -0.461 62.008 62.300 0.282 0.000 0.931 102 V CB 1.860 33.828 31.823 0.242 0.000 1.010 102 V HN 0.776 nan 8.190 nan 0.000 0.433 103 Y N 4.715 125.161 120.300 0.244 0.000 2.388 103 Y HA 0.591 5.145 4.550 0.007 0.000 0.328 103 Y C -0.218 175.701 175.900 0.033 0.000 0.963 103 Y CA -1.750 56.437 58.100 0.144 0.000 1.240 103 Y CB 1.092 39.592 38.460 0.066 0.000 1.118 103 Y HN 0.512 nan 8.280 nan 0.000 0.484 104 I N 7.729 128.505 120.570 0.343 0.000 2.337 104 I HA 0.228 4.403 4.170 0.008 0.000 0.291 104 I C 0.075 176.197 176.117 0.007 0.000 1.046 104 I CA 0.120 61.455 61.300 0.058 0.000 1.324 104 I CB 0.675 38.637 38.000 -0.063 0.000 1.409 104 I HN 0.524 nan 8.210 nan 0.000 0.494 105 I N 7.541 128.061 120.570 -0.084 0.000 3.061 105 I HA 0.282 4.457 4.170 0.008 0.000 0.341 105 I C -0.144 175.936 176.117 -0.061 0.000 1.457 105 I CA -0.008 61.252 61.300 -0.066 0.000 0.921 105 I CB -0.036 37.884 38.000 -0.133 0.000 1.845 105 I HN 0.428 nan 8.210 nan 0.000 0.535 106 L N 1.208 122.373 121.223 -0.097 0.000 2.376 106 L HA 0.628 4.973 4.340 0.008 0.000 0.267 106 L C -2.196 174.535 176.870 -0.232 0.000 1.035 106 L CA -1.974 52.744 54.840 -0.203 0.000 0.800 106 L CB 0.633 42.486 42.059 -0.342 0.000 1.290 106 L HN -0.060 nan 8.230 nan 0.000 0.462 107 P HA 0.063 nan 4.420 nan 0.000 0.270 107 P C -0.207 176.548 177.300 -0.908 0.000 1.227 107 P CA -0.192 62.082 63.100 -1.376 0.000 0.788 107 P CB 0.390 31.125 31.700 -1.607 0.000 0.926 108 N N 0.490 118.617 118.700 -0.954 0.000 2.018 108 N HA -0.176 4.569 4.740 0.008 0.000 0.196 108 N C 1.727 176.821 175.510 -0.693 0.000 1.043 108 N CA 2.155 54.626 53.050 -0.964 0.000 0.856 108 N CB -1.417 36.875 38.487 -0.325 0.000 1.042 108 N HN 0.506 nan 8.380 nan 0.000 0.423 109 S N 0.588 116.058 115.700 -0.383 0.000 2.440 109 S HA -0.090 4.385 4.470 0.008 0.000 0.240 109 S C 1.736 176.238 174.600 -0.163 0.000 1.014 109 S CA 0.810 58.883 58.200 -0.212 0.000 0.980 109 S CB -0.523 62.592 63.200 -0.142 0.000 0.775 109 S HN 0.317 nan 8.310 nan 0.000 0.499 110 L N -0.038 121.063 121.223 -0.204 0.000 2.607 110 L HA 0.255 4.600 4.340 0.008 0.000 0.228 110 L C 2.191 179.145 176.870 0.141 0.000 1.123 110 L CA 0.118 54.937 54.840 -0.036 0.000 0.890 110 L CB -0.561 41.416 42.059 -0.137 0.000 1.103 110 L HN 0.414 nan 8.230 nan 0.000 0.468 111 H N 0.499 119.546 119.070 -0.038 0.000 2.290 111 H HA -0.170 4.390 4.556 0.008 0.000 0.298 111 H C 2.376 177.743 175.328 0.065 0.000 1.087 111 H CA 1.062 57.114 56.048 0.006 0.000 1.291 111 H CB 0.304 30.063 29.762 -0.006 0.000 1.369 111 H HN 0.424 nan 8.280 nan 0.000 0.492 112 A N 1.190 124.127 122.820 0.194 0.000 1.865 112 A HA -0.259 4.065 4.320 0.008 0.000 0.217 112 A C 2.228 179.878 177.584 0.110 0.000 1.191 112 A CA 1.906 54.023 52.037 0.134 0.000 0.623 112 A CB -0.664 18.389 19.000 0.088 0.000 0.826 112 A HN 0.558 nan 8.150 nan 0.000 0.444 113 E N -1.227 119.024 120.200 0.085 0.000 2.049 113 E HA -0.230 4.124 4.350 0.008 0.000 0.198 113 E C 1.722 178.272 176.600 -0.085 0.000 1.007 113 E CA 1.725 58.116 56.400 -0.015 0.000 0.809 113 E CB -0.261 29.401 29.700 -0.065 0.000 0.749 113 E HN 0.608 nan 8.360 nan 0.000 0.450 114 F N 0.341 120.281 119.950 -0.017 0.000 2.293 114 F HA 0.057 4.589 4.527 0.008 0.000 0.297 114 F C 2.373 178.186 175.800 0.022 0.000 1.089 114 F CA 0.855 58.838 58.000 -0.027 0.000 1.377 114 F CB -0.408 38.465 39.000 -0.212 0.000 1.051 114 F HN 0.116 nan 8.300 nan 0.000 0.511 115 A N 0.376 123.275 122.820 0.132 0.000 1.902 115 A HA -0.138 4.186 4.320 0.008 0.000 0.217 115 A C 2.259 179.800 177.584 -0.071 0.000 1.181 115 A CA 1.500 53.508 52.037 -0.049 0.000 0.623 115 A CB -0.980 18.022 19.000 0.003 0.000 0.818 115 A HN 0.369 nan 8.150 nan 0.000 0.443 116 I N -1.057 119.578 120.570 0.107 0.000 2.202 116 I HA -0.246 3.928 4.170 0.008 0.000 0.242 116 I C 2.753 178.945 176.117 0.125 0.000 1.091 116 I CA 1.333 62.743 61.300 0.184 0.000 1.368 116 I CB -0.334 37.740 38.000 0.124 0.000 1.058 116 I HN 0.294 nan 8.210 nan 0.000 0.410 117 R N 0.612 121.150 120.500 0.065 0.000 2.120 117 R HA -0.100 4.244 4.340 0.008 0.000 0.234 117 R C 2.394 178.740 176.300 0.076 0.000 1.123 117 R CA 1.283 57.419 56.100 0.061 0.000 0.975 117 R CB -0.336 29.988 30.300 0.039 0.000 0.866 117 R HN 0.365 nan 8.270 nan 0.000 0.446 118 A N 0.616 123.505 122.820 0.115 0.000 1.898 118 A HA -0.124 4.200 4.320 0.008 0.000 0.216 118 A C 1.749 179.295 177.584 -0.064 0.000 1.181 118 A CA 1.045 53.078 52.037 -0.007 0.000 0.620 118 A CB -0.465 18.527 19.000 -0.013 0.000 0.819 118 A HN 0.148 nan 8.150 nan 0.000 0.442 119 F N 0.504 120.468 119.950 0.024 0.000 2.102 119 F HA -0.091 4.441 4.527 0.007 0.000 0.298 119 F C 2.166 177.938 175.800 -0.048 0.000 1.105 119 F CA 1.580 59.568 58.000 -0.021 0.000 1.239 119 F CB -0.472 38.528 39.000 0.000 0.000 0.991 119 F HN 0.141 nan 8.300 nan 0.000 0.474 120 K N -0.280 120.214 120.400 0.155 0.000 2.442 120 K HA -0.023 4.301 4.320 0.008 0.000 0.198 120 K C 1.726 178.322 176.600 -0.006 0.000 1.044 120 K CA 0.855 57.175 56.287 0.054 0.000 0.948 120 K CB -0.303 32.216 32.500 0.032 0.000 0.762 120 K HN 0.217 nan 8.250 nan 0.000 0.472 121 A N 0.340 123.137 122.820 -0.038 0.000 2.308 121 A HA 0.271 4.596 4.320 0.008 0.000 0.217 121 A C 1.133 178.662 177.584 -0.093 0.000 1.216 121 A CA 0.476 52.447 52.037 -0.109 0.000 0.864 121 A CB 0.081 18.944 19.000 -0.228 0.000 0.902 121 A HN 0.311 nan 8.150 nan 0.000 0.499 122 G N 0.008 108.782 108.800 -0.043 0.000 2.212 122 G HA2 -0.189 3.776 3.960 0.008 0.000 0.255 122 G HA3 -0.189 3.776 3.960 0.008 0.000 0.255 122 G C -0.191 174.649 174.900 -0.101 0.000 1.062 122 G CA 0.379 45.446 45.100 -0.056 0.000 0.815 122 G HN 0.388 nan 8.290 nan 0.000 0.497 123 K N -0.319 120.031 120.400 -0.083 0.000 2.340 123 K HA 0.593 4.918 4.320 0.008 0.000 0.244 123 K C -0.043 176.503 176.600 -0.091 0.000 0.973 123 K CA -0.950 55.262 56.287 -0.124 0.000 0.828 123 K CB 1.174 33.605 32.500 -0.115 0.000 1.226 123 K HN 0.388 nan 8.250 nan 0.000 0.437 124 H N -0.750 118.363 119.070 0.071 0.000 2.505 124 H HA 0.375 4.936 4.556 0.008 0.000 0.351 124 H C -0.284 175.063 175.328 0.032 0.000 1.151 124 H CA -0.407 55.745 56.048 0.174 0.000 1.339 124 H CB 1.041 30.936 29.762 0.222 0.000 1.483 124 H HN 0.036 nan 8.280 nan 0.000 0.558 125 V N 2.804 122.799 119.914 0.134 0.000 2.540 125 V HA 0.211 4.335 4.120 0.008 0.000 0.302 125 V C -0.443 175.702 176.094 0.084 0.000 1.035 125 V CA -0.850 61.435 62.300 -0.024 0.000 0.873 125 V CB 1.538 33.124 31.823 -0.395 0.000 0.992 125 V HN 0.640 nan 8.190 nan 0.000 0.428 126 M N 5.738 125.367 119.600 0.048 0.000 2.114 126 M HA 0.630 5.115 4.480 0.008 0.000 0.332 126 M C -1.017 175.212 176.300 -0.119 0.000 1.014 126 M CA 0.132 55.361 55.300 -0.120 0.000 0.956 126 M CB 0.987 33.341 32.600 -0.410 0.000 1.551 126 M HN 0.766 nan 8.290 nan 0.000 0.427 127 C N 4.972 124.220 119.300 -0.087 0.000 2.455 127 C HA 0.655 5.120 4.460 0.008 0.000 0.320 127 C C -0.023 174.908 174.990 -0.099 0.000 1.226 127 C CA -0.541 58.422 59.018 -0.091 0.000 1.569 127 C CB 1.287 28.972 27.740 -0.092 0.000 2.200 127 C HN 0.908 nan 8.230 nan 0.000 0.491 128 E N 2.283 122.410 120.200 -0.122 0.000 2.392 128 E HA 0.246 4.601 4.350 0.008 0.000 0.256 128 E C -0.282 176.251 176.600 -0.112 0.000 1.145 128 E CA 0.093 56.463 56.400 -0.051 0.000 0.929 128 E CB 0.837 30.555 29.700 0.029 0.000 0.998 128 E HN 0.746 nan 8.360 nan 0.000 0.442 129 K N 0.935 121.254 120.400 -0.136 0.000 2.098 129 K HA 0.472 4.797 4.320 0.008 0.000 0.258 129 K C -2.350 174.267 176.600 0.029 0.000 0.973 129 K CA -1.634 54.547 56.287 -0.176 0.000 0.898 129 K CB 0.176 32.343 32.500 -0.554 0.000 1.057 129 K HN 0.116 nan 8.250 nan 0.000 0.447 130 P HA -0.046 nan 4.420 nan 0.000 0.274 130 P C 0.324 177.704 177.300 0.134 0.000 1.231 130 P CA -0.428 62.686 63.100 0.022 0.000 0.790 130 P CB 0.956 32.673 31.700 0.028 0.000 0.951 131 M N 1.688 121.346 119.600 0.095 0.000 2.088 131 M HA -0.168 4.317 4.480 0.008 0.000 0.256 131 M C 0.530 176.965 176.300 0.225 0.000 1.071 131 M CA 2.400 57.794 55.300 0.157 0.000 1.097 131 M CB -0.252 32.419 32.600 0.118 0.000 1.315 131 M HN 0.577 nan 8.290 nan 0.000 0.406 132 A N -1.844 121.042 122.820 0.110 0.000 2.588 132 A HA 0.467 4.792 4.320 0.008 0.000 0.290 132 A C 0.335 177.918 177.584 -0.003 0.000 1.136 132 A CA -0.045 52.019 52.037 0.045 0.000 0.681 132 A CB 0.344 19.381 19.000 0.061 0.000 1.282 132 A HN 0.388 nan 8.150 nan 0.000 0.421 133 T N -1.491 113.046 114.554 -0.028 0.000 3.188 133 T HA 0.461 4.815 4.350 0.008 0.000 0.250 133 T C 0.410 175.114 174.700 0.006 0.000 1.077 133 T CA 0.711 62.804 62.100 -0.012 0.000 0.967 133 T CB -1.035 67.815 68.868 -0.030 0.000 1.006 133 T HN 2.003 nan 8.240 nan 0.000 0.552 134 S N -1.124 114.581 115.700 0.008 0.000 2.567 134 S HA 0.445 4.920 4.470 0.008 0.000 0.270 134 S C 0.430 175.030 174.600 -0.001 0.000 1.152 134 S CA -0.578 57.624 58.200 0.004 0.000 0.835 134 S CB 1.324 64.522 63.200 -0.003 0.000 1.115 134 S HN -0.110 nan 8.310 nan 0.000 0.459 135 V N 1.689 121.593 119.914 -0.018 0.000 2.548 135 V HA 0.009 4.134 4.120 0.008 0.000 0.249 135 V C 2.939 179.016 176.094 -0.028 0.000 1.055 135 V CA 2.244 64.522 62.300 -0.037 0.000 1.065 135 V CB -1.407 30.366 31.823 -0.085 0.000 0.681 135 V HN 1.017 nan 8.190 nan 0.000 0.462 136 A N -0.127 122.679 122.820 -0.022 0.000 1.902 136 A HA -0.243 4.081 4.320 0.008 0.000 0.217 136 A C 2.046 179.632 177.584 0.004 0.000 1.181 136 A CA 1.956 53.985 52.037 -0.014 0.000 0.623 136 A CB -0.529 18.463 19.000 -0.013 0.000 0.818 136 A HN 0.515 nan 8.150 nan 0.000 0.443 137 D N -0.381 120.026 120.400 0.012 0.000 2.144 137 D HA -0.116 4.528 4.640 0.008 0.000 0.200 137 D C 2.088 178.417 176.300 0.049 0.000 0.978 137 D CA 1.368 55.387 54.000 0.031 0.000 0.833 137 D CB -0.482 40.336 40.800 0.030 0.000 0.961 137 D HN 0.449 nan 8.370 nan 0.000 0.470 138 C N 0.626 119.952 119.300 0.044 0.000 2.413 138 C HA -0.167 4.297 4.460 0.008 0.000 0.276 138 C C 2.742 177.768 174.990 0.060 0.000 1.236 138 C CA 0.673 59.728 59.018 0.061 0.000 1.735 138 C CB -0.886 26.880 27.740 0.044 0.000 2.031 138 C HN 0.340 nan 8.230 nan 0.000 0.474 139 Q N 1.021 120.840 119.800 0.032 0.000 2.061 139 Q HA -0.149 4.196 4.340 0.008 0.000 0.204 139 Q C 2.313 178.333 176.000 0.033 0.000 0.984 139 Q CA 1.758 57.575 55.803 0.024 0.000 0.846 139 Q CB -0.407 28.331 28.738 0.001 0.000 0.902 139 Q HN 0.579 nan 8.270 nan 0.000 0.421 140 R N -0.696 119.825 120.500 0.036 0.000 2.091 140 R HA -0.138 4.207 4.340 0.008 0.000 0.238 140 R C 2.476 178.820 176.300 0.074 0.000 1.136 140 R CA 1.872 57.997 56.100 0.043 0.000 0.959 140 R CB -0.429 29.895 30.300 0.041 0.000 0.856 140 R HN 0.380 nan 8.270 nan 0.000 0.437 141 M N 0.243 119.908 119.600 0.109 0.000 2.080 141 M HA -0.189 4.296 4.480 0.008 0.000 0.260 141 M C 2.298 178.693 176.300 0.158 0.000 1.068 141 M CA 1.767 57.181 55.300 0.189 0.000 1.109 141 M CB -0.355 32.367 32.600 0.204 0.000 1.342 141 M HN 0.119 nan 8.290 nan 0.000 0.405 142 I N 0.058 120.683 120.570 0.092 0.000 2.226 142 I HA -0.307 3.868 4.170 0.008 0.000 0.245 142 I C 1.875 177.965 176.117 -0.046 0.000 1.100 142 I CA 1.100 62.420 61.300 0.033 0.000 1.374 142 I CB -0.711 37.315 38.000 0.044 0.000 1.057 142 I HN 0.286 nan 8.210 nan 0.000 0.413 143 D N 1.293 121.679 120.400 -0.023 0.000 2.097 143 D HA -0.149 4.495 4.640 0.008 0.000 0.195 143 D C 2.294 178.539 176.300 -0.092 0.000 0.989 143 D CA 1.662 55.634 54.000 -0.047 0.000 0.827 143 D CB -0.207 40.582 40.800 -0.018 0.000 0.966 143 D HN 0.351 nan 8.370 nan 0.000 0.456 144 A N 1.131 123.913 122.820 -0.064 0.000 1.933 144 A HA -0.053 4.271 4.320 0.008 0.000 0.218 144 A C 2.317 179.637 177.584 -0.439 0.000 1.175 144 A CA 2.163 54.151 52.037 -0.082 0.000 0.628 144 A CB -0.602 18.484 19.000 0.143 0.000 0.814 144 A HN 0.243 nan 8.150 nan 0.000 0.444 145 A N -0.175 122.166 122.820 -0.799 0.000 1.877 145 A HA -0.149 4.176 4.320 0.008 0.000 0.216 145 A C 2.120 179.317 177.584 -0.645 0.000 1.186 145 A CA 1.836 52.976 52.037 -1.495 0.000 0.620 145 A CB -0.432 17.950 19.000 -1.031 0.000 0.822 145 A HN 0.525 nan 8.150 nan 0.000 0.443 146 K N -0.303 119.893 120.400 -0.340 0.000 2.026 146 K HA -0.066 4.259 4.320 0.008 0.000 0.208 146 K C 2.299 178.801 176.600 -0.162 0.000 1.048 146 K CA 1.152 57.327 56.287 -0.188 0.000 0.929 146 K CB -0.380 32.052 32.500 -0.113 0.000 0.713 146 K HN 0.428 nan 8.250 nan 0.000 0.439 147 A N 1.225 123.950 122.820 -0.158 0.000 1.948 147 A HA -0.197 4.128 4.320 0.008 0.000 0.220 147 A C 2.190 179.710 177.584 -0.107 0.000 1.177 147 A CA 2.172 54.145 52.037 -0.107 0.000 0.636 147 A CB -0.605 18.345 19.000 -0.084 0.000 0.815 147 A HN 0.379 nan 8.150 nan 0.000 0.449 148 A N -1.700 121.023 122.820 -0.162 0.000 2.308 148 A HA 0.252 4.577 4.320 0.008 0.000 0.217 148 A C 0.854 178.369 177.584 -0.115 0.000 1.216 148 A CA 0.666 52.633 52.037 -0.117 0.000 0.864 148 A CB -0.591 18.361 19.000 -0.081 0.000 0.902 148 A HN 0.793 nan 8.150 nan 0.000 0.499 149 N N -0.226 118.394 118.700 -0.134 0.000 2.727 149 N HA -0.141 4.603 4.740 0.008 0.000 0.251 149 N C -1.201 174.271 175.510 -0.064 0.000 1.040 149 N CA 0.565 53.565 53.050 -0.082 0.000 0.712 149 N CB -0.492 37.969 38.487 -0.044 0.000 0.912 149 N HN 0.265 nan 8.380 nan 0.000 0.545 150 K N 1.421 121.757 120.400 -0.106 0.000 2.426 150 K HA 0.374 4.698 4.320 0.008 0.000 0.251 150 K C -0.297 176.411 176.600 0.180 0.000 0.941 150 K CA -0.619 55.669 56.287 0.001 0.000 0.808 150 K CB 1.560 34.073 32.500 0.021 0.000 1.265 150 K HN 0.171 nan 8.250 nan 0.000 0.432 151 K N 1.307 122.020 120.400 0.522 0.000 2.237 151 K HA 0.338 4.663 4.320 0.008 0.000 0.270 151 K C -0.129 176.753 176.600 0.470 0.000 1.015 151 K CA -0.397 56.117 56.287 0.378 0.000 0.949 151 K CB 0.700 33.368 32.500 0.280 0.000 0.976 151 K HN 0.328 nan 8.250 nan 0.000 0.472 152 L N 3.988 125.421 121.223 0.351 0.000 2.343 152 L HA 0.422 4.767 4.340 0.008 0.000 0.278 152 L C -1.260 175.759 176.870 0.249 0.000 0.996 152 L CA -0.566 54.511 54.840 0.395 0.000 0.831 152 L CB 1.338 43.636 42.059 0.398 0.000 1.232 152 L HN 0.710 nan 8.230 nan 0.000 0.413 153 M N 5.457 125.178 119.600 0.201 0.000 2.321 153 M HA 0.498 4.982 4.480 0.008 0.000 0.315 153 M C -1.350 175.023 176.300 0.123 0.000 1.052 153 M CA -0.715 54.688 55.300 0.172 0.000 0.936 153 M CB 1.753 34.438 32.600 0.142 0.000 1.639 153 M HN 0.342 nan 8.290 nan 0.000 0.433 154 I N 3.786 124.461 120.570 0.175 0.000 2.353 154 I HA 0.263 4.437 4.170 0.008 0.000 0.293 154 I C 1.153 177.301 176.117 0.052 0.000 0.992 154 I CA -0.382 60.970 61.300 0.086 0.000 1.268 154 I CB 0.869 38.951 38.000 0.137 0.000 1.387 154 I HN 0.937 nan 8.210 nan 0.000 0.478 155 G N 6.674 115.435 108.800 -0.066 0.000 2.819 155 G HA2 -0.063 3.902 3.960 0.008 0.000 0.272 155 G HA3 -0.063 3.902 3.960 0.008 0.000 0.272 155 G C -0.259 174.625 174.900 -0.027 0.000 0.701 155 G CA -0.035 45.069 45.100 0.007 0.000 2.095 155 G HN 0.481 nan 8.290 nan 0.000 0.577 156 Y N 0.968 121.316 120.300 0.080 0.000 2.691 156 Y HA 0.156 4.710 4.550 0.007 0.000 0.338 156 Y C 2.079 177.976 175.900 -0.004 0.000 1.148 156 Y CA -0.983 57.050 58.100 -0.112 0.000 1.430 156 Y CB 0.453 38.576 38.460 -0.561 0.000 1.303 156 Y HN 0.573 nan 8.280 nan 0.000 0.499 157 R N -1.090 119.548 120.500 0.231 0.000 2.127 157 R HA -0.173 4.172 4.340 0.008 0.000 0.238 157 R C 1.307 177.677 176.300 0.117 0.000 1.134 157 R CA 1.843 58.068 56.100 0.209 0.000 0.975 157 R CB -1.185 29.151 30.300 0.060 0.000 0.865 157 R HN 0.514 nan 8.270 nan 0.000 0.447 158 C N 0.849 120.199 119.300 0.084 0.000 2.430 158 C HA 0.005 4.470 4.460 0.008 0.000 0.288 158 C C 1.828 176.751 174.990 -0.111 0.000 1.448 158 C CA 0.425 59.472 59.018 0.048 0.000 1.784 158 C CB -1.539 26.352 27.740 0.252 0.000 1.776 158 C HN 0.566 nan 8.230 nan 0.000 0.547 159 H N -2.337 116.527 119.070 -0.343 0.000 2.548 159 H HA -0.013 4.547 4.556 0.007 0.000 0.268 159 H C 0.734 175.390 175.328 -1.121 0.000 0.975 159 H CA 0.822 56.389 56.048 -0.802 0.000 1.195 159 H CB 0.195 29.430 29.762 -0.878 0.000 1.397 159 H HN 0.586 nan 8.280 nan 0.000 0.572 160 Y N -0.554 119.729 120.300 -0.028 0.000 2.641 160 Y HA 0.137 4.691 4.550 0.006 0.000 0.248 160 Y C -0.139 175.723 175.900 -0.063 0.000 1.170 160 Y CA -0.800 57.258 58.100 -0.070 0.000 1.201 160 Y CB 0.394 38.806 38.460 -0.079 0.000 1.232 160 Y HN 0.019 nan 8.280 nan 0.000 0.537 161 D N 1.390 121.775 120.400 -0.025 0.000 2.295 161 D HA 0.188 4.833 4.640 0.008 0.000 0.248 161 D C -1.880 174.408 176.300 -0.020 0.000 1.154 161 D CA -2.122 51.865 54.000 -0.021 0.000 0.857 161 D CB 1.589 42.370 40.800 -0.031 0.000 1.117 161 D HN -0.086 nan 8.370 nan 0.000 0.468 162 P HA -0.249 nan 4.420 nan 0.000 0.214 162 P C 1.684 178.985 177.300 0.003 0.000 1.169 162 P CA 1.391 64.494 63.100 0.004 0.000 0.908 162 P CB 0.064 31.774 31.700 0.017 0.000 0.791 163 M N -1.098 118.506 119.600 0.008 0.000 2.073 163 M HA -0.193 4.292 4.480 0.008 0.000 0.258 163 M C 1.880 178.195 176.300 0.025 0.000 1.070 163 M CA 1.795 57.103 55.300 0.013 0.000 1.103 163 M CB -1.951 30.654 32.600 0.008 0.000 1.321 163 M HN 0.053 nan 8.290 nan 0.000 0.405 164 N N -0.290 118.428 118.700 0.029 0.000 2.166 164 N HA -0.142 4.602 4.740 0.008 0.000 0.186 164 N C 1.693 177.217 175.510 0.022 0.000 1.019 164 N CA 0.980 54.073 53.050 0.071 0.000 0.856 164 N CB -0.070 38.464 38.487 0.079 0.000 0.993 164 N HN 0.271 nan 8.380 nan 0.000 0.426 165 R N 1.154 121.634 120.500 -0.034 0.000 2.073 165 R HA 0.073 4.417 4.340 0.008 0.000 0.229 165 R C 2.176 178.470 176.300 -0.010 0.000 1.120 165 R CA 0.799 56.866 56.100 -0.054 0.000 0.967 165 R CB -1.196 29.064 30.300 -0.066 0.000 0.862 165 R HN 0.184 nan 8.270 nan 0.000 0.436 166 A N 1.455 124.277 122.820 0.004 0.000 1.908 166 A HA -0.130 4.195 4.320 0.008 0.000 0.218 166 A C 2.401 179.999 177.584 0.024 0.000 1.181 166 A CA 2.119 54.163 52.037 0.012 0.000 0.627 166 A CB -0.710 18.299 19.000 0.014 0.000 0.818 166 A HN 0.341 nan 8.150 nan 0.000 0.445 167 A N -0.683 122.162 122.820 0.043 0.000 1.877 167 A HA -0.036 4.289 4.320 0.008 0.000 0.216 167 A C 2.223 179.843 177.584 0.059 0.000 1.186 167 A CA 1.852 53.925 52.037 0.060 0.000 0.620 167 A CB -1.017 18.044 19.000 0.102 0.000 0.822 167 A HN 0.445 nan 8.150 nan 0.000 0.443 168 V N 0.322 120.279 119.914 0.072 0.000 2.490 168 V HA -0.273 3.852 4.120 0.008 0.000 0.250 168 V C 2.511 178.620 176.094 0.025 0.000 1.061 168 V CA 2.401 64.738 62.300 0.063 0.000 1.064 168 V CB -0.666 31.188 31.823 0.052 0.000 0.670 168 V HN 0.715 nan 8.190 nan 0.000 0.461 169 K N 0.753 121.161 120.400 0.014 0.000 1.973 169 K HA -0.204 4.120 4.320 0.008 0.000 0.212 169 K C 2.182 178.785 176.600 0.005 0.000 1.047 169 K CA 2.110 58.401 56.287 0.006 0.000 0.937 169 K CB -0.353 32.150 32.500 0.004 0.000 0.721 169 K HN 0.480 nan 8.250 nan 0.000 0.440 170 L N -0.194 121.034 121.223 0.007 0.000 2.261 170 L HA -0.074 4.270 4.340 0.008 0.000 0.216 170 L C 1.897 178.766 176.870 -0.002 0.000 1.114 170 L CA 1.535 56.377 54.840 0.003 0.000 0.777 170 L CB -0.446 41.616 42.059 0.005 0.000 0.910 170 L HN 0.194 nan 8.230 nan 0.000 0.440 171 I N -0.980 119.588 120.570 -0.002 0.000 2.584 171 I HA -0.055 4.120 4.170 0.008 0.000 0.255 171 I C 2.447 178.552 176.117 -0.019 0.000 1.145 171 I CA 0.365 61.655 61.300 -0.016 0.000 1.462 171 I CB -0.286 37.701 38.000 -0.022 0.000 1.102 171 I HN 0.238 nan 8.210 nan 0.000 0.433 172 R N 1.233 121.727 120.500 -0.011 0.000 2.119 172 R HA -0.035 4.309 4.340 0.008 0.000 0.222 172 R C 1.162 177.457 176.300 -0.009 0.000 1.088 172 R CA 0.820 56.914 56.100 -0.010 0.000 0.984 172 R CB -0.454 29.845 30.300 -0.002 0.000 0.884 172 R HN 0.468 nan 8.270 nan 0.000 0.447 173 E N 1.239 121.435 120.200 -0.006 0.000 2.365 173 E HA -0.029 4.326 4.350 0.008 0.000 0.188 173 E C -0.190 176.405 176.600 -0.008 0.000 1.102 173 E CA -0.276 56.121 56.400 -0.005 0.000 0.927 173 E CB -0.507 29.191 29.700 -0.003 0.000 1.073 173 E HN 0.159 nan 8.360 nan 0.000 0.467 174 N N 1.503 120.195 118.700 -0.013 0.000 2.696 174 N HA -0.290 4.455 4.740 0.008 0.000 0.249 174 N C 0.562 176.063 175.510 -0.014 0.000 1.090 174 N CA 0.707 53.747 53.050 -0.016 0.000 0.716 174 N CB -0.658 37.820 38.487 -0.015 0.000 1.020 174 N HN 0.315 nan 8.380 nan 0.000 0.548 175 Q N -0.753 119.040 119.800 -0.012 0.000 2.369 175 Q HA 0.027 4.372 4.340 0.008 0.000 0.206 175 Q C 1.332 177.324 176.000 -0.013 0.000 0.963 175 Q CA 0.962 56.759 55.803 -0.010 0.000 0.894 175 Q CB 0.173 28.908 28.738 -0.006 0.000 0.965 175 Q HN 0.647 nan 8.270 nan 0.000 0.475 176 L N -1.450 119.762 121.223 -0.018 0.000 2.638 176 L HA 0.264 4.608 4.340 0.008 0.000 0.232 176 L C 0.983 177.839 176.870 -0.025 0.000 1.099 176 L CA 0.181 55.008 54.840 -0.022 0.000 0.883 176 L CB 0.325 42.367 42.059 -0.028 0.000 1.136 176 L HN 0.242 nan 8.230 nan 0.000 0.492 177 G N 1.730 110.516 108.800 -0.025 0.000 2.587 177 G HA2 -0.244 3.721 3.960 0.008 0.000 0.212 177 G HA3 -0.244 3.721 3.960 0.008 0.000 0.212 177 G C -0.359 174.522 174.900 -0.032 0.000 1.327 177 G CA -0.213 44.873 45.100 -0.025 0.000 0.898 177 G HN 0.340 nan 8.290 nan 0.000 0.551 178 K N 0.278 120.660 120.400 -0.031 0.000 2.412 178 K HA 0.528 4.852 4.320 0.008 0.000 0.281 178 K C 0.338 176.909 176.600 -0.049 0.000 1.027 178 K CA -0.550 55.714 56.287 -0.038 0.000 0.989 178 K CB 0.740 33.221 32.500 -0.030 0.000 0.935 178 K HN 0.519 nan 8.250 nan 0.000 0.475 179 L N 3.530 124.712 121.223 -0.068 0.000 2.360 179 L HA 0.202 4.546 4.340 0.008 0.000 0.276 179 L C 1.134 177.955 176.870 -0.080 0.000 1.121 179 L CA 0.007 54.794 54.840 -0.088 0.000 0.845 179 L CB 1.060 43.038 42.059 -0.134 0.000 1.143 179 L HN 1.137 nan 8.230 nan 0.000 0.452 180 G N 3.110 111.869 108.800 -0.067 0.000 2.695 180 G HA2 0.245 4.209 3.960 0.008 0.000 0.205 180 G HA3 0.245 4.209 3.960 0.008 0.000 0.205 180 G C -0.146 174.731 174.900 -0.037 0.000 1.068 180 G CA 0.040 45.114 45.100 -0.045 0.000 0.842 180 G HN 0.440 nan 8.290 nan 0.000 0.628 181 M N 1.627 121.195 119.600 -0.053 0.000 2.234 181 M HA 0.591 5.076 4.480 0.008 0.000 0.267 181 M C -1.927 174.318 176.300 -0.092 0.000 1.022 181 M CA -0.483 54.792 55.300 -0.042 0.000 0.993 181 M CB 2.201 34.800 32.600 -0.001 0.000 1.836 181 M HN -0.181 nan 8.290 nan 0.000 0.479 182 V N 3.743 123.577 119.914 -0.134 0.000 2.513 182 V HA 0.799 4.923 4.120 0.008 0.000 0.299 182 V C -0.316 175.589 176.094 -0.314 0.000 1.035 182 V CA -0.441 61.736 62.300 -0.204 0.000 0.889 182 V CB 2.089 33.767 31.823 -0.243 0.000 0.988 182 V HN 0.872 nan 8.190 nan 0.000 0.440 183 T N 3.023 117.377 114.554 -0.334 0.000 2.848 183 T HA 0.692 5.046 4.350 0.008 0.000 0.285 183 T C -0.166 174.364 174.700 -0.283 0.000 0.995 183 T CA -0.562 61.237 62.100 -0.502 0.000 0.970 183 T CB 1.702 70.298 68.868 -0.453 0.000 0.976 183 T HN 0.935 nan 8.240 nan 0.000 0.441 184 T N -0.043 114.329 114.554 -0.303 0.000 2.903 184 T HA 0.776 5.130 4.350 0.008 0.000 0.299 184 T C -1.875 172.789 174.700 -0.059 0.000 1.093 184 T CA -0.822 61.222 62.100 -0.094 0.000 1.002 184 T CB 2.306 71.002 68.868 -0.287 0.000 1.127 184 T HN 0.410 nan 8.240 nan 0.000 0.488 185 D N 1.394 121.871 120.400 0.128 0.000 2.977 185 D HA 0.373 5.018 4.640 0.008 0.000 0.220 185 D C -1.470 174.921 176.300 0.153 0.000 1.267 185 D CA -0.483 53.562 54.000 0.075 0.000 0.884 185 D CB 2.137 42.954 40.800 0.028 0.000 1.667 185 D HN 0.676 nan 8.370 nan 0.000 0.536 186 N N 0.381 119.174 118.700 0.156 0.000 2.500 186 N HA 0.526 5.271 4.740 0.008 0.000 0.291 186 N C -1.430 174.144 175.510 0.106 0.000 1.092 186 N CA -0.444 52.692 53.050 0.142 0.000 0.890 186 N CB 1.996 40.630 38.487 0.245 0.000 1.466 186 N HN 0.072 nan 8.380 nan 0.000 0.507 187 S N 0.760 116.500 115.700 0.066 0.000 2.618 187 S HA 0.688 5.162 4.470 0.008 0.000 0.277 187 S C -1.761 172.886 174.600 0.079 0.000 1.138 187 S CA -0.812 57.435 58.200 0.080 0.000 0.844 187 S CB 2.271 65.511 63.200 0.068 0.000 1.127 187 S HN 0.419 nan 8.310 nan 0.000 0.474 188 D N 0.765 121.244 120.400 0.132 0.000 2.747 188 D HA 0.183 4.827 4.640 0.008 0.000 0.218 188 D C -1.271 175.121 176.300 0.153 0.000 1.230 188 D CA -0.294 53.776 54.000 0.117 0.000 0.774 188 D CB 2.067 42.928 40.800 0.102 0.000 1.667 188 D HN 0.300 nan 8.370 nan 0.000 0.499 189 V N 3.545 123.516 119.914 0.095 0.000 2.521 189 V HA 0.152 4.276 4.120 0.008 0.000 0.286 189 V C 0.744 176.852 176.094 0.022 0.000 1.034 189 V CA 0.019 62.370 62.300 0.085 0.000 1.045 189 V CB 0.721 32.579 31.823 0.058 0.000 0.974 189 V HN 0.453 nan 8.190 nan 0.000 0.480 190 M N 4.489 124.078 119.600 -0.017 0.000 2.146 190 M HA 0.303 4.788 4.480 0.008 0.000 0.357 190 M C -0.233 175.987 176.300 -0.132 0.000 1.261 190 M CA -0.205 54.997 55.300 -0.163 0.000 1.106 190 M CB 0.792 33.174 32.600 -0.364 0.000 1.612 190 M HN 0.596 nan 8.290 nan 0.000 0.470 191 D N 3.827 124.150 120.400 -0.128 0.000 2.441 191 D HA 0.150 4.794 4.640 0.008 0.000 0.231 191 D C 1.120 177.347 176.300 -0.121 0.000 1.073 191 D CA -0.200 53.740 54.000 -0.100 0.000 0.850 191 D CB 1.130 41.893 40.800 -0.061 0.000 1.062 191 D HN 0.523 nan 8.370 nan 0.000 0.524 192 Q N 3.187 122.909 119.800 -0.130 0.000 2.297 192 Q HA -0.187 4.158 4.340 0.008 0.000 0.208 192 Q C 0.348 176.298 176.000 -0.083 0.000 0.981 192 Q CA 1.028 56.757 55.803 -0.123 0.000 0.876 192 Q CB -0.129 28.535 28.738 -0.124 0.000 0.921 192 Q HN 0.393 nan 8.270 nan 0.000 0.446 193 N N 1.347 120.009 118.700 -0.064 0.000 2.354 193 N HA -0.065 4.679 4.740 0.008 0.000 0.179 193 N C 0.058 175.549 175.510 -0.032 0.000 1.021 193 N CA 0.637 53.663 53.050 -0.040 0.000 0.887 193 N CB -0.210 38.259 38.487 -0.030 0.000 0.974 193 N HN 0.290 nan 8.380 nan 0.000 0.437 194 D N 1.831 122.205 120.400 -0.043 0.000 2.358 194 D HA 0.066 4.711 4.640 0.008 0.000 0.258 194 D C -1.525 174.757 176.300 -0.031 0.000 1.223 194 D CA -1.929 52.053 54.000 -0.031 0.000 0.886 194 D CB 1.447 42.223 40.800 -0.041 0.000 1.120 194 D HN -0.014 nan 8.370 nan 0.000 0.482 195 P HA -0.219 nan 4.420 nan 0.000 0.216 195 P C 1.024 178.356 177.300 0.053 0.000 1.157 195 P CA 2.088 65.212 63.100 0.039 0.000 0.880 195 P CB 0.118 31.855 31.700 0.062 0.000 0.791 196 A N -0.525 122.323 122.820 0.048 0.000 1.948 196 A HA -0.281 4.043 4.320 0.008 0.000 0.220 196 A C 2.110 179.518 177.584 -0.295 0.000 1.177 196 A CA 1.822 53.881 52.037 0.038 0.000 0.636 196 A CB -1.364 17.677 19.000 0.069 0.000 0.815 196 A HN 0.282 nan 8.150 nan 0.000 0.449 197 Q N -0.873 118.770 119.800 -0.262 0.000 2.403 197 Q HA -0.022 4.323 4.340 0.008 0.000 0.203 197 Q C 1.967 177.745 176.000 -0.370 0.000 0.932 197 Q CA 0.436 56.002 55.803 -0.396 0.000 0.945 197 Q CB 0.075 28.645 28.738 -0.280 0.000 1.045 197 Q HN 0.780 nan 8.270 nan 0.000 0.511 198 Q N 0.092 119.755 119.800 -0.227 0.000 2.049 198 Q HA -0.136 4.209 4.340 0.008 0.000 0.198 198 Q C 1.900 177.865 176.000 -0.058 0.000 0.971 198 Q CA 1.314 57.049 55.803 -0.114 0.000 0.833 198 Q CB -0.223 28.508 28.738 -0.013 0.000 0.896 198 Q HN 0.653 nan 8.270 nan 0.000 0.434 199 W N 0.934 122.215 121.300 -0.031 0.000 2.519 199 W HA 0.033 4.698 4.660 0.007 0.000 0.266 199 W C 1.053 177.563 176.519 -0.014 0.000 1.253 199 W CA 0.077 57.407 57.345 -0.025 0.000 1.274 199 W CB -0.347 29.098 29.460 -0.025 0.000 1.114 199 W HN 0.010 nan 8.180 nan 0.000 0.596 200 R N 1.027 121.137 120.500 -0.650 0.000 2.237 200 R HA 0.016 4.361 4.340 0.008 0.000 0.219 200 R C 2.030 178.232 176.300 -0.164 0.000 1.080 200 R CA 0.890 56.631 56.100 -0.598 0.000 0.995 200 R CB -0.202 29.597 30.300 -0.834 0.000 0.875 200 R HN 0.311 nan 8.270 nan 0.000 0.462 201 L N -0.014 121.127 121.223 -0.136 0.000 2.607 201 L HA 0.145 4.490 4.340 0.008 0.000 0.228 201 L C 0.474 177.356 176.870 0.019 0.000 1.123 201 L CA 0.012 54.819 54.840 -0.056 0.000 0.890 201 L CB 0.099 42.082 42.059 -0.126 0.000 1.103 201 L HN -0.076 nan 8.230 nan 0.000 0.468 202 R N 0.781 121.321 120.500 0.066 0.000 2.255 202 R HA 0.201 4.546 4.340 0.008 0.000 0.326 202 R C 0.896 177.257 176.300 0.102 0.000 0.986 202 R CA -0.178 55.970 56.100 0.081 0.000 0.847 202 R CB 1.603 31.965 30.300 0.102 0.000 1.111 202 R HN 0.097 nan 8.270 nan 0.000 0.452 203 R N 2.248 122.785 120.500 0.062 0.000 2.094 203 R HA -0.226 4.118 4.340 0.008 0.000 0.239 203 R C 1.582 177.911 176.300 0.048 0.000 1.137 203 R CA 2.298 58.426 56.100 0.047 0.000 0.943 203 R CB 0.066 30.371 30.300 0.008 0.000 0.850 203 R HN 0.681 nan 8.270 nan 0.000 0.433 204 E N 0.029 120.249 120.200 0.034 0.000 2.153 204 E HA -0.194 4.160 4.350 0.008 0.000 0.194 204 E C 1.917 178.528 176.600 0.018 0.000 0.988 204 E CA 1.205 57.615 56.400 0.017 0.000 0.811 204 E CB -0.011 29.692 29.700 0.005 0.000 0.746 204 E HN 0.411 nan 8.360 nan 0.000 0.466 205 L N -0.330 120.931 121.223 0.063 0.000 2.131 205 L HA 0.036 4.381 4.340 0.008 0.000 0.206 205 L C 2.320 179.261 176.870 0.117 0.000 1.087 205 L CA 1.046 55.914 54.840 0.047 0.000 0.767 205 L CB -0.035 42.105 42.059 0.135 0.000 0.917 205 L HN 0.175 nan 8.230 nan 0.000 0.441 206 A N -1.156 121.838 122.820 0.289 0.000 2.115 206 A HA 0.348 4.673 4.320 0.008 0.000 0.211 206 A C 1.835 179.528 177.584 0.183 0.000 1.169 206 A CA 0.682 52.954 52.037 0.391 0.000 0.787 206 A CB -0.140 19.102 19.000 0.403 0.000 0.858 206 A HN 0.416 nan 8.150 nan 0.000 0.474 207 G N -2.108 106.752 108.800 0.100 0.000 2.168 207 G HA2 0.197 4.161 3.960 0.008 0.000 0.263 207 G HA3 0.197 4.161 3.960 0.008 0.000 0.263 207 G C 0.990 175.918 174.900 0.048 0.000 0.977 207 G CA 0.886 46.016 45.100 0.050 0.000 0.659 207 G HN 2.104 nan 8.290 nan 0.000 0.533 208 G N -2.491 106.353 108.800 0.073 0.000 2.317 208 G HA2 0.670 4.634 3.960 0.008 0.000 0.293 208 G HA3 0.670 4.634 3.960 0.008 0.000 0.293 208 G C 0.332 175.311 174.900 0.131 0.000 1.287 208 G CA 0.763 45.892 45.100 0.049 0.000 0.850 208 G HN 1.484 nan 8.290 nan 0.000 0.515 209 G N -0.939 107.945 108.800 0.140 0.000 3.075 209 G HA2 0.535 4.500 3.960 0.008 0.000 0.156 209 G HA3 0.535 4.500 3.960 0.008 0.000 0.156 209 G C 1.775 176.561 174.900 -0.189 0.000 1.403 209 G CA 1.463 46.635 45.100 0.121 0.000 1.033 209 G HN 1.768 nan 8.290 nan 0.000 0.589 210 S N -0.572 114.672 115.700 -0.761 0.000 2.442 210 S HA -0.124 4.350 4.470 0.008 0.000 0.236 210 S C 2.270 176.662 174.600 -0.348 0.000 1.007 210 S CA 1.457 59.023 58.200 -1.056 0.000 0.965 210 S CB -0.266 62.345 63.200 -0.982 0.000 0.773 210 S HN 0.354 nan 8.310 nan 0.000 0.504 211 L N 0.940 122.052 121.223 -0.185 0.000 2.027 211 L HA 0.132 4.476 4.340 0.008 0.000 0.206 211 L C 2.468 179.235 176.870 -0.171 0.000 1.074 211 L CA 1.732 56.439 54.840 -0.222 0.000 0.745 211 L CB -0.770 41.053 42.059 -0.393 0.000 0.898 211 L HN 0.201 nan 8.230 nan 0.000 0.433 212 M N -0.665 118.911 119.600 -0.040 0.000 2.117 212 M HA -0.200 4.284 4.480 0.008 0.000 0.262 212 M C 2.034 178.347 176.300 0.022 0.000 1.065 212 M CA 1.838 57.148 55.300 0.017 0.000 1.114 212 M CB -1.280 31.396 32.600 0.126 0.000 1.361 212 M HN 0.379 nan 8.290 nan 0.000 0.408 213 D N 0.143 120.569 120.400 0.044 0.000 2.084 213 D HA -0.055 4.589 4.640 0.008 0.000 0.199 213 D C 1.802 178.176 176.300 0.123 0.000 0.981 213 D CA 1.452 55.518 54.000 0.110 0.000 0.841 213 D CB 0.192 41.125 40.800 0.221 0.000 0.997 213 D HN 0.481 nan 8.370 nan 0.000 0.454 214 I N -4.218 116.425 120.570 0.123 0.000 4.433 214 I HA 0.444 4.618 4.170 0.008 0.000 0.322 214 I C 2.086 178.384 176.117 0.301 0.000 1.284 214 I CA 0.148 61.637 61.300 0.315 0.000 1.269 214 I CB -0.121 38.045 38.000 0.277 0.000 1.219 214 I HN -0.009 nan 8.210 nan 0.000 0.436 215 G N 2.301 111.179 108.800 0.129 0.000 2.479 215 G HA2 -0.203 3.761 3.960 0.008 0.000 0.220 215 G HA3 -0.203 3.761 3.960 0.008 0.000 0.220 215 G C 1.609 176.555 174.900 0.075 0.000 1.115 215 G CA 0.907 46.122 45.100 0.191 0.000 0.757 215 G HN 0.503 nan 8.290 nan 0.000 0.560 216 I N -0.895 119.659 120.570 -0.027 0.000 2.335 216 I HA -0.188 3.986 4.170 0.008 0.000 0.251 216 I C 2.271 178.410 176.117 0.036 0.000 1.129 216 I CA 1.097 62.349 61.300 -0.081 0.000 1.402 216 I CB 0.030 37.953 38.000 -0.129 0.000 1.069 216 I HN 0.254 nan 8.210 nan 0.000 0.424 217 Y N 0.631 121.040 120.300 0.181 0.000 2.242 217 Y HA -0.121 4.434 4.550 0.008 0.000 0.291 217 Y C 2.555 178.610 175.900 0.258 0.000 1.137 217 Y CA 1.583 59.850 58.100 0.278 0.000 1.181 217 Y CB -1.041 37.607 38.460 0.314 0.000 0.989 217 Y HN 0.189 nan 8.280 nan 0.000 0.527 218 G N -0.412 108.624 108.800 0.393 0.000 2.394 218 G HA2 -0.208 3.756 3.960 0.008 0.000 0.215 218 G HA3 -0.208 3.756 3.960 0.008 0.000 0.215 218 G C 1.616 176.520 174.900 0.007 0.000 1.165 218 G CA 0.893 46.039 45.100 0.078 0.000 0.784 218 G HN 0.322 nan 8.290 nan 0.000 0.535 219 L N 1.223 122.540 121.223 0.156 0.000 1.994 219 L HA -0.011 4.333 4.340 0.008 0.000 0.208 219 L C 2.110 178.965 176.870 -0.026 0.000 1.071 219 L CA 2.318 57.193 54.840 0.057 0.000 0.745 219 L CB -0.934 41.022 42.059 -0.172 0.000 0.892 219 L HN 0.259 nan 8.230 nan 0.000 0.431 220 N N -0.463 118.231 118.700 -0.011 0.000 2.244 220 N HA -0.142 4.603 4.740 0.008 0.000 0.183 220 N C 1.744 177.140 175.510 -0.189 0.000 1.016 220 N CA 1.247 54.300 53.050 0.005 0.000 0.866 220 N CB -0.096 38.445 38.487 0.091 0.000 0.980 220 N HN 0.567 nan 8.380 nan 0.000 0.430 221 G N -0.258 108.295 108.800 -0.411 0.000 2.394 221 G HA2 -0.155 3.809 3.960 0.008 0.000 0.215 221 G HA3 -0.155 3.809 3.960 0.008 0.000 0.215 221 G C 1.514 175.840 174.900 -0.957 0.000 1.165 221 G CA 1.089 45.510 45.100 -1.132 0.000 0.784 221 G HN 0.284 nan 8.290 nan 0.000 0.535 222 T N 0.924 115.115 114.554 -0.606 0.000 2.720 222 T HA -0.133 4.222 4.350 0.008 0.000 0.268 222 T C 2.504 176.977 174.700 -0.378 0.000 1.037 222 T CA 1.358 63.200 62.100 -0.430 0.000 1.144 222 T CB -0.153 68.603 68.868 -0.186 0.000 0.864 222 T HN 0.293 nan 8.240 nan 0.000 0.444 223 R N 0.315 120.672 120.500 -0.239 0.000 2.081 223 R HA -0.096 4.248 4.340 0.008 0.000 0.235 223 R C 2.515 178.672 176.300 -0.238 0.000 1.131 223 R CA 1.810 57.830 56.100 -0.133 0.000 0.960 223 R CB -0.486 29.873 30.300 0.098 0.000 0.856 223 R HN 0.683 nan 8.270 nan 0.000 0.436 224 Y N -0.691 119.577 120.300 -0.055 0.000 2.420 224 Y HA 0.157 4.712 4.550 0.008 0.000 0.292 224 Y C 1.770 177.592 175.900 -0.129 0.000 1.119 224 Y CA 0.181 58.264 58.100 -0.029 0.000 1.229 224 Y CB -0.682 37.836 38.460 0.097 0.000 1.026 224 Y HN -0.125 nan 8.280 nan 0.000 0.554 225 L N -0.006 121.109 121.223 -0.180 0.000 2.093 225 L HA -0.139 4.206 4.340 0.008 0.000 0.208 225 L C 2.279 179.032 176.870 -0.193 0.000 1.085 225 L CA 1.240 56.014 54.840 -0.109 0.000 0.755 225 L CB -0.330 41.597 42.059 -0.220 0.000 0.904 225 L HN 0.330 nan 8.230 nan 0.000 0.435 226 L N -1.132 119.882 121.223 -0.347 0.000 2.202 226 L HA 0.122 4.466 4.340 0.008 0.000 0.205 226 L C 1.418 178.040 176.870 -0.413 0.000 1.083 226 L CA 0.730 55.320 54.840 -0.416 0.000 0.790 226 L CB -0.343 41.313 42.059 -0.673 0.000 0.942 226 L HN 0.463 nan 8.230 nan 0.000 0.452 227 G N 1.001 109.442 108.800 -0.599 0.000 2.149 227 G HA2 -0.215 3.750 3.960 0.008 0.000 0.235 227 G HA3 -0.215 3.750 3.960 0.008 0.000 0.235 227 G C -0.110 174.314 174.900 -0.795 0.000 1.018 227 G CA 0.190 44.787 45.100 -0.837 0.000 0.728 227 G HN 0.456 nan 8.290 nan 0.000 0.508 228 E N -0.989 118.798 120.200 -0.688 0.000 2.460 228 E HA 0.636 4.990 4.350 0.008 0.000 0.277 228 E C -1.040 175.610 176.600 0.083 0.000 1.010 228 E CA -1.147 55.144 56.400 -0.182 0.000 0.838 228 E CB 1.245 30.933 29.700 -0.020 0.000 1.448 228 E HN 0.070 nan 8.360 nan 0.000 0.462 229 E N 1.032 121.398 120.200 0.278 0.000 2.227 229 E HA 0.389 4.744 4.350 0.008 0.000 0.268 229 E C -2.519 174.106 176.600 0.041 0.000 0.907 229 E CA -2.362 54.186 56.400 0.246 0.000 0.786 229 E CB 1.456 31.271 29.700 0.192 0.000 1.191 229 E HN 0.168 nan 8.360 nan 0.000 0.411 230 P HA 0.183 nan 4.420 nan 0.000 0.271 230 P C 0.682 177.639 177.300 -0.571 0.000 1.216 230 P CA 0.033 62.556 63.100 -0.963 0.000 0.776 230 P CB 0.448 31.694 31.700 -0.757 0.000 0.881 231 I N -1.252 119.015 120.570 -0.506 0.000 4.070 231 I HA 0.412 4.586 4.170 0.008 0.000 0.328 231 I C 0.346 176.275 176.117 -0.313 0.000 1.298 231 I CA 0.341 61.429 61.300 -0.353 0.000 1.173 231 I CB 0.396 38.265 38.000 -0.218 0.000 1.051 231 I HN 0.220 nan 8.210 nan 0.000 0.409 232 E N 0.952 120.958 120.200 -0.324 0.000 2.372 232 E HA 0.653 5.008 4.350 0.008 0.000 0.279 232 E C -1.829 174.652 176.600 -0.199 0.000 0.946 232 E CA -0.627 55.643 56.400 -0.216 0.000 0.769 232 E CB 3.405 33.017 29.700 -0.148 0.000 1.230 232 E HN 0.007 nan 8.360 nan 0.000 0.442 233 V N 3.188 123.032 119.914 -0.116 0.000 2.888 233 V HA 0.603 4.728 4.120 0.008 0.000 0.309 233 V C -0.746 175.352 176.094 0.007 0.000 1.114 233 V CA -0.739 61.529 62.300 -0.053 0.000 0.940 233 V CB 2.205 33.994 31.823 -0.056 0.000 1.021 233 V HN 0.658 nan 8.190 nan 0.000 0.426 234 R N 1.791 122.322 120.500 0.052 0.000 2.744 234 R HA 0.933 5.277 4.340 0.008 0.000 0.279 234 R C -0.857 175.525 176.300 0.137 0.000 0.977 234 R CA -0.495 55.650 56.100 0.074 0.000 0.906 234 R CB 2.443 32.772 30.300 0.048 0.000 1.197 234 R HN 0.931 nan 8.270 nan 0.000 0.463 235 A N 1.471 124.382 122.820 0.153 0.000 2.599 235 A HA 0.675 5.000 4.320 0.008 0.000 0.290 235 A C -2.219 175.518 177.584 0.256 0.000 1.101 235 A CA -0.563 51.603 52.037 0.215 0.000 0.674 235 A CB 1.751 20.881 19.000 0.218 0.000 1.277 235 A HN 0.664 nan 8.150 nan 0.000 0.419 236 Y N -0.371 120.000 120.300 0.118 0.000 2.519 236 Y HA 0.692 5.246 4.550 0.007 0.000 0.336 236 Y C -0.697 175.279 175.900 0.127 0.000 1.089 236 Y CA 0.042 58.204 58.100 0.102 0.000 1.025 236 Y CB 2.043 40.544 38.460 0.070 0.000 1.318 236 Y HN 1.033 nan 8.280 nan 0.000 0.452 237 T N 5.228 119.356 114.554 -0.711 0.000 2.912 237 T HA 0.570 4.925 4.350 0.008 0.000 0.299 237 T C -2.454 171.890 174.700 -0.594 0.000 1.052 237 T CA -0.347 61.475 62.100 -0.462 0.000 0.996 237 T CB 0.831 69.607 68.868 -0.153 0.000 1.070 237 T HN 0.622 nan 8.240 nan 0.000 0.465 238 Y N 2.006 122.060 120.300 -0.409 0.000 2.504 238 Y HA 0.674 5.228 4.550 0.007 0.000 0.344 238 Y C -1.172 174.640 175.900 -0.147 0.000 1.023 238 Y CA -0.435 57.522 58.100 -0.238 0.000 1.020 238 Y CB 2.136 40.545 38.460 -0.084 0.000 1.282 238 Y HN 0.660 nan 8.280 nan 0.000 0.454 239 S N 3.897 118.995 115.700 -1.004 0.000 2.546 239 S HA 0.148 4.622 4.470 0.008 0.000 0.272 239 S C -1.913 172.189 174.600 -0.829 0.000 1.140 239 S CA -0.890 56.894 58.200 -0.694 0.000 0.920 239 S CB 1.440 64.427 63.200 -0.356 0.000 1.083 239 S HN 0.724 nan 8.310 nan 0.000 0.476 240 D N 3.709 123.915 120.400 -0.323 0.000 2.412 240 D HA 0.088 4.733 4.640 0.008 0.000 0.257 240 D C -1.122 175.160 176.300 -0.030 0.000 1.217 240 D CA -1.448 52.506 54.000 -0.077 0.000 0.897 240 D CB 1.017 41.900 40.800 0.139 0.000 1.132 240 D HN 0.146 nan 8.370 nan 0.000 0.493 241 P HA -0.089 nan 4.420 nan 0.000 0.228 241 P C 0.359 177.668 177.300 0.016 0.000 1.151 241 P CA 0.531 63.622 63.100 -0.015 0.000 0.770 241 P CB 0.447 32.144 31.700 -0.005 0.000 0.786 242 N N -0.353 118.367 118.700 0.034 0.000 2.280 242 N HA -0.005 4.740 4.740 0.008 0.000 0.192 242 N C 0.268 175.785 175.510 0.011 0.000 1.109 242 N CA 0.295 53.360 53.050 0.025 0.000 0.855 242 N CB 0.078 38.587 38.487 0.036 0.000 0.974 242 N HN 0.177 nan 8.380 nan 0.000 0.482 243 D N 1.616 122.030 120.400 0.023 0.000 2.316 243 D HA 0.006 4.651 4.640 0.008 0.000 0.245 243 D C 1.133 177.346 176.300 -0.145 0.000 1.171 243 D CA -0.155 53.819 54.000 -0.044 0.000 0.856 243 D CB 1.267 42.085 40.800 0.030 0.000 1.090 243 D HN 0.287 nan 8.370 nan 0.000 0.476 244 E N 3.082 123.183 120.200 -0.166 0.000 2.267 244 E HA -0.223 4.132 4.350 0.008 0.000 0.197 244 E C 1.131 177.571 176.600 -0.268 0.000 0.998 244 E CA 0.845 57.144 56.400 -0.168 0.000 0.830 244 E CB 0.054 29.676 29.700 -0.130 0.000 0.751 244 E HN 0.336 nan 8.360 nan 0.000 0.491 245 R N -0.040 120.151 120.500 -0.516 0.000 2.115 245 R HA 0.003 4.347 4.340 0.008 0.000 0.226 245 R C 0.664 176.603 176.300 -0.603 0.000 1.100 245 R CA 1.108 56.785 56.100 -0.704 0.000 0.980 245 R CB -0.076 29.532 30.300 -1.153 0.000 0.875 245 R HN 0.214 nan 8.270 nan 0.000 0.445 246 F N -0.554 119.379 119.950 -0.028 0.000 2.750 246 F HA 0.210 4.742 4.527 0.007 0.000 0.297 246 F C 1.265 177.042 175.800 -0.038 0.000 1.138 246 F CA -0.837 57.151 58.000 -0.021 0.000 1.346 246 F CB -0.035 38.951 39.000 -0.023 0.000 0.965 246 F HN -0.269 nan 8.300 nan 0.000 0.514 247 V N -0.222 119.716 119.914 0.040 0.000 2.594 247 V HA -0.201 3.924 4.120 0.008 0.000 0.253 247 V C 1.825 177.933 176.094 0.024 0.000 1.069 247 V CA 1.965 64.277 62.300 0.019 0.000 1.082 247 V CB -0.314 31.500 31.823 -0.015 0.000 0.680 247 V HN 0.437 nan 8.190 nan 0.000 0.469 248 E N -0.527 119.696 120.200 0.039 0.000 2.288 248 E HA 0.138 4.493 4.350 0.008 0.000 0.200 248 E C 0.610 177.231 176.600 0.035 0.000 0.880 248 E CA 0.500 56.915 56.400 0.026 0.000 0.971 248 E CB 0.989 30.701 29.700 0.020 0.000 0.954 248 E HN 0.519 nan 8.360 nan 0.000 0.489 249 V N 0.947 120.919 119.914 0.096 0.000 2.834 249 V HA 0.312 4.437 4.120 0.008 0.000 0.313 249 V C -0.037 176.142 176.094 0.141 0.000 1.060 249 V CA -1.079 61.286 62.300 0.108 0.000 0.989 249 V CB 1.710 33.642 31.823 0.182 0.000 1.041 249 V HN 0.122 nan 8.190 nan 0.000 0.459 250 E N 1.919 122.146 120.200 0.044 0.000 2.354 250 E HA 0.095 4.449 4.350 0.008 0.000 0.269 250 E C -0.307 176.212 176.600 -0.134 0.000 1.036 250 E CA 0.058 56.427 56.400 -0.052 0.000 0.876 250 E CB 1.731 31.404 29.700 -0.046 0.000 1.009 250 E HN 0.873 nan 8.360 nan 0.000 0.416 251 D N 3.269 123.379 120.400 -0.483 0.000 2.297 251 D HA -0.009 4.636 4.640 0.008 0.000 0.233 251 D C -0.167 175.916 176.300 -0.362 0.000 1.056 251 D CA 0.753 54.262 54.000 -0.819 0.000 0.938 251 D CB 0.340 40.080 40.800 -1.766 0.000 1.048 251 D HN 0.365 nan 8.370 nan 0.000 0.442 252 R N -0.151 120.192 120.500 -0.261 0.000 2.460 252 R HA 0.662 5.007 4.340 0.008 0.000 0.303 252 R C -0.755 175.533 176.300 -0.020 0.000 0.968 252 R CA -0.469 55.583 56.100 -0.081 0.000 0.889 252 R CB 2.203 32.502 30.300 -0.000 0.000 1.123 252 R HN 0.275 nan 8.270 nan 0.000 0.455 253 I N 3.020 123.630 120.570 0.066 0.000 2.656 253 I HA 0.473 4.647 4.170 0.008 0.000 0.292 253 I C -1.482 174.789 176.117 0.257 0.000 1.144 253 I CA -0.785 60.600 61.300 0.143 0.000 1.038 253 I CB 1.586 39.681 38.000 0.159 0.000 1.244 253 I HN 0.573 nan 8.210 nan 0.000 0.420 254 I N 6.872 127.592 120.570 0.250 0.000 2.418 254 I HA 0.404 4.579 4.170 0.008 0.000 0.287 254 I C -1.453 174.810 176.117 0.243 0.000 1.008 254 I CA -0.414 60.974 61.300 0.146 0.000 1.104 254 I CB 1.394 39.454 38.000 0.100 0.000 1.264 254 I HN 0.597 nan 8.210 nan 0.000 0.438 255 W N 6.316 127.637 121.300 0.035 0.000 2.736 255 W HA 0.683 5.347 4.660 0.007 0.000 0.335 255 W C -1.260 175.276 176.519 0.028 0.000 1.059 255 W CA -0.742 56.612 57.345 0.015 0.000 1.226 255 W CB 0.884 30.323 29.460 -0.035 0.000 1.416 255 W HN 0.334 nan 8.180 nan 0.000 0.505 256 Q N 4.455 124.328 119.800 0.122 0.000 2.340 256 Q HA 0.542 4.887 4.340 0.008 0.000 0.268 256 Q C -1.379 174.671 176.000 0.082 0.000 1.031 256 Q CA -0.549 55.284 55.803 0.050 0.000 0.804 256 Q CB 1.963 30.716 28.738 0.026 0.000 1.286 256 Q HN 0.928 nan 8.270 nan 0.000 0.448 257 M N 2.475 122.117 119.600 0.069 0.000 2.644 257 M HA 0.589 5.073 4.480 0.008 0.000 0.304 257 M C -0.524 175.732 176.300 -0.074 0.000 1.215 257 M CA -0.850 54.425 55.300 -0.043 0.000 0.871 257 M CB 3.010 35.551 32.600 -0.098 0.000 1.740 257 M HN 0.481 nan 8.290 nan 0.000 0.464 258 R N 0.951 121.291 120.500 -0.267 0.000 2.621 258 R HA 0.726 5.070 4.340 0.008 0.000 0.292 258 R C -2.021 174.045 176.300 -0.390 0.000 0.969 258 R CA -0.345 55.663 56.100 -0.154 0.000 0.887 258 R CB 1.591 31.838 30.300 -0.089 0.000 1.180 258 R HN 0.530 nan 8.270 nan 0.000 0.450 259 F N 1.658 121.572 119.950 -0.059 0.000 2.541 259 F HA 0.432 4.964 4.527 0.008 0.000 0.331 259 F C 1.522 177.287 175.800 -0.059 0.000 1.057 259 F CA -1.111 56.848 58.000 -0.069 0.000 0.975 259 F CB 1.196 40.148 39.000 -0.080 0.000 1.246 259 F HN 0.518 nan 8.300 nan 0.000 0.484 260 R N 0.802 121.373 120.500 0.117 0.000 2.091 260 R HA -0.167 4.177 4.340 0.008 0.000 0.238 260 R C 2.109 178.442 176.300 0.054 0.000 1.136 260 R CA 2.149 58.280 56.100 0.052 0.000 0.959 260 R CB -0.637 29.685 30.300 0.038 0.000 0.856 260 R HN 0.725 nan 8.270 nan 0.000 0.437 261 S N -1.664 114.080 115.700 0.072 0.000 2.469 261 S HA 0.035 4.509 4.470 0.008 0.000 0.238 261 S C 1.543 176.160 174.600 0.028 0.000 0.998 261 S CA 1.042 59.259 58.200 0.029 0.000 0.957 261 S CB -0.176 63.019 63.200 -0.009 0.000 0.764 261 S HN 0.685 nan 8.310 nan 0.000 0.514 262 G N 0.354 109.190 108.800 0.060 0.000 2.195 262 G HA2 -0.032 3.932 3.960 0.008 0.000 0.224 262 G HA3 -0.032 3.932 3.960 0.008 0.000 0.224 262 G C 0.273 175.207 174.900 0.056 0.000 0.990 262 G CA -0.038 45.089 45.100 0.044 0.000 0.639 262 G HN 1.310 nan 8.290 nan 0.000 0.514 263 A N 0.095 122.952 122.820 0.061 0.000 2.425 263 A HA 0.727 5.051 4.320 0.008 0.000 0.242 263 A C 0.403 178.089 177.584 0.170 0.000 1.077 263 A CA 0.590 52.642 52.037 0.025 0.000 0.781 263 A CB 0.340 19.256 19.000 -0.141 0.000 1.020 263 A HN 0.995 nan 8.150 nan 0.000 0.494 264 L N 0.667 121.959 121.223 0.115 0.000 2.303 264 L HA 0.761 5.106 4.340 0.008 0.000 0.256 264 L C 0.226 177.177 176.870 0.135 0.000 1.034 264 L CA -0.506 54.436 54.840 0.170 0.000 0.832 264 L CB 2.470 44.584 42.059 0.092 0.000 1.403 264 L HN 0.957 nan 8.230 nan 0.000 0.419 265 S N -0.759 115.035 115.700 0.156 0.000 2.588 265 S HA 0.739 5.213 4.470 0.008 0.000 0.269 265 S C -1.526 173.103 174.600 0.049 0.000 1.157 265 S CA -0.821 57.412 58.200 0.055 0.000 0.824 265 S CB 1.969 65.211 63.200 0.070 0.000 1.126 265 S HN 0.841 nan 8.310 nan 0.000 0.464 266 H N -1.268 117.705 119.070 -0.161 0.000 3.042 266 H HA 0.816 5.377 4.556 0.008 0.000 0.345 266 H C -0.372 174.705 175.328 -0.418 0.000 1.052 266 H CA -0.555 55.326 56.048 -0.277 0.000 1.311 266 H CB 1.079 30.729 29.762 -0.186 0.000 1.810 266 H HN 1.059 nan 8.280 nan 0.000 0.505 267 G N 0.825 109.173 108.800 -0.754 0.000 2.708 267 G HA2 0.812 4.777 3.960 0.008 0.000 0.289 267 G HA3 0.812 4.777 3.960 0.008 0.000 0.289 267 G C -1.639 172.496 174.900 -1.274 0.000 1.416 267 G CA -0.664 43.883 45.100 -0.923 0.000 0.829 267 G HN 1.057 nan 8.290 nan 0.000 0.480 268 A N -0.502 121.833 122.820 -0.809 0.000 2.609 268 A HA 0.937 5.261 4.320 0.008 0.000 0.291 268 A C -0.252 177.342 177.584 0.015 0.000 1.096 268 A CA 0.105 51.896 52.037 -0.410 0.000 0.684 268 A CB 1.504 20.414 19.000 -0.149 0.000 1.282 268 A HN 2.114 nan 8.150 nan 0.000 0.412 269 S N -0.266 115.576 115.700 0.236 0.000 2.568 269 S HA 0.888 5.362 4.470 0.008 0.000 0.293 269 S C -0.502 174.129 174.600 0.051 0.000 1.089 269 S CA -0.279 58.030 58.200 0.181 0.000 0.945 269 S CB 1.720 65.037 63.200 0.195 0.000 1.077 269 S HN 1.894 nan 8.310 nan 0.000 0.485 270 S N 0.322 116.032 115.700 0.017 0.000 2.546 270 S HA 0.585 5.059 4.470 0.008 0.000 0.272 270 S C -1.485 173.180 174.600 0.107 0.000 1.140 270 S CA -0.491 57.720 58.200 0.018 0.000 0.920 270 S CB 0.997 64.228 63.200 0.053 0.000 1.083 270 S HN 0.711 nan 8.310 nan 0.000 0.476 271 Y N 2.385 122.687 120.300 0.004 0.000 2.467 271 Y HA 0.285 4.840 4.550 0.007 0.000 0.250 271 Y C 1.935 177.945 175.900 0.184 0.000 1.155 271 Y CA 0.173 58.329 58.100 0.095 0.000 1.249 271 Y CB 0.540 39.098 38.460 0.164 0.000 1.146 271 Y HN 0.739 nan 8.280 nan 0.000 0.524 272 S N -2.114 113.752 115.700 0.275 0.000 2.730 272 S HA 0.214 4.689 4.470 0.008 0.000 0.244 272 S C 0.420 175.112 174.600 0.153 0.000 1.022 272 S CA -0.119 58.234 58.200 0.255 0.000 1.014 272 S CB -0.279 63.105 63.200 0.306 0.000 0.963 272 S HN 0.138 nan 8.310 nan 0.000 0.540 273 T N 0.444 115.073 114.554 0.125 0.000 2.924 273 T HA 0.679 5.034 4.350 0.008 0.000 0.291 273 T C 0.089 174.835 174.700 0.076 0.000 1.045 273 T CA -0.384 61.768 62.100 0.087 0.000 1.015 273 T CB 1.338 70.247 68.868 0.069 0.000 1.103 273 T HN 0.278 nan 8.240 nan 0.000 0.496 274 T N -0.520 114.067 114.554 0.054 0.000 2.788 274 T HA 0.332 4.687 4.350 0.008 0.000 0.287 274 T C 0.345 175.062 174.700 0.028 0.000 1.007 274 T CA -0.669 61.456 62.100 0.041 0.000 1.005 274 T CB -0.437 68.449 68.868 0.029 0.000 1.012 274 T HN 0.779 nan 8.240 nan 0.000 0.530 275 T N 2.917 117.479 114.554 0.014 0.000 2.517 275 T HA 0.139 4.494 4.350 0.008 0.000 0.229 275 T C -0.024 174.664 174.700 -0.020 0.000 1.039 275 T CA 0.515 62.608 62.100 -0.012 0.000 1.186 275 T CB -0.801 68.051 68.868 -0.028 0.000 1.016 275 T HN 0.821 nan 8.240 nan 0.000 0.475 276 T N 2.728 117.265 114.554 -0.028 0.000 3.032 276 T HA 0.508 4.862 4.350 0.008 0.000 0.312 276 T C -0.416 174.247 174.700 -0.062 0.000 1.078 276 T CA -0.747 61.333 62.100 -0.033 0.000 1.028 276 T CB 1.854 70.721 68.868 -0.000 0.000 1.091 276 T HN 0.421 nan 8.240 nan 0.000 0.457 277 S N 2.526 118.159 115.700 -0.112 0.000 2.488 277 S HA 0.445 4.919 4.470 0.008 0.000 0.151 277 S C -0.828 173.606 174.600 -0.275 0.000 1.401 277 S CA -0.697 57.375 58.200 -0.213 0.000 1.221 277 S CB 0.082 63.107 63.200 -0.292 0.000 1.407 277 S HN 0.677 nan 8.310 nan 0.000 0.406 278 R N 3.349 123.757 120.500 -0.153 0.000 2.451 278 R HA 0.629 4.974 4.340 0.008 0.000 0.307 278 R C -1.662 174.725 176.300 0.146 0.000 0.965 278 R CA -0.370 55.676 56.100 -0.090 0.000 0.865 278 R CB 0.540 30.824 30.300 -0.026 0.000 1.174 278 R HN 0.315 nan 8.270 nan 0.000 0.455 279 F N 0.829 120.748 119.950 -0.052 0.000 2.523 279 F HA 0.623 5.155 4.527 0.008 0.000 0.329 279 F C 0.242 175.995 175.800 -0.077 0.000 1.061 279 F CA -1.312 56.644 58.000 -0.073 0.000 0.967 279 F CB 2.244 41.206 39.000 -0.063 0.000 1.218 279 F HN 0.412 nan 8.300 nan 0.000 0.480 280 S N 0.867 116.626 115.700 0.099 0.000 2.614 280 S HA 0.714 5.189 4.470 0.008 0.000 0.275 280 S C -1.950 172.622 174.600 -0.046 0.000 1.161 280 S CA -0.435 57.771 58.200 0.011 0.000 0.969 280 S CB 1.158 64.344 63.200 -0.024 0.000 1.059 280 S HN 0.331 nan 8.310 nan 0.000 0.482 281 V N 5.465 125.356 119.914 -0.038 0.000 2.444 281 V HA 0.502 4.626 4.120 0.008 0.000 0.294 281 V C -0.497 175.564 176.094 -0.056 0.000 1.022 281 V CA -0.587 61.669 62.300 -0.072 0.000 0.850 281 V CB 1.661 33.438 31.823 -0.077 0.000 0.992 281 V HN 0.884 nan 8.190 nan 0.000 0.426 282 Q N 2.753 122.515 119.800 -0.063 0.000 2.325 282 Q HA 0.674 5.018 4.340 0.008 0.000 0.262 282 Q C 0.225 176.197 176.000 -0.047 0.000 0.968 282 Q CA -0.299 55.478 55.803 -0.044 0.000 0.877 282 Q CB 2.328 31.047 28.738 -0.032 0.000 1.253 282 Q HN 0.910 nan 8.270 nan 0.000 0.448 283 G N 0.829 109.606 108.800 -0.038 0.000 2.568 283 G HA2 0.264 4.229 3.960 0.008 0.000 0.313 283 G HA3 0.264 4.229 3.960 0.008 0.000 0.313 283 G C -0.113 174.771 174.900 -0.027 0.000 1.227 283 G CA -0.732 44.346 45.100 -0.037 0.000 0.979 283 G HN 0.725 nan 8.290 nan 0.000 0.486 284 D N -1.001 119.384 120.400 -0.024 0.000 2.363 284 D HA -0.018 4.627 4.640 0.008 0.000 0.226 284 D C 1.282 177.572 176.300 -0.016 0.000 1.020 284 D CA 0.531 54.520 54.000 -0.019 0.000 0.892 284 D CB 0.619 41.408 40.800 -0.017 0.000 0.900 284 D HN 0.444 nan 8.370 nan 0.000 0.531 285 K N -0.554 119.835 120.400 -0.017 0.000 2.344 285 K HA 0.449 4.774 4.320 0.008 0.000 0.200 285 K C 0.038 176.630 176.600 -0.013 0.000 1.132 285 K CA 0.533 56.812 56.287 -0.014 0.000 0.935 285 K CB 0.772 33.263 32.500 -0.015 0.000 1.089 285 K HN 0.123 nan 8.250 nan 0.000 0.496 286 A N 0.013 122.824 122.820 -0.015 0.000 2.586 286 A HA 0.546 4.870 4.320 0.008 0.000 0.290 286 A C -1.728 175.847 177.584 -0.016 0.000 1.086 286 A CA -0.695 51.334 52.037 -0.013 0.000 0.665 286 A CB 1.662 20.655 19.000 -0.010 0.000 1.279 286 A HN -0.092 nan 8.150 nan 0.000 0.423 287 V N 1.204 121.111 119.914 -0.013 0.000 2.448 287 V HA 0.540 4.665 4.120 0.008 0.000 0.295 287 V C -0.575 175.514 176.094 -0.009 0.000 1.025 287 V CA -0.514 61.778 62.300 -0.014 0.000 0.859 287 V CB 1.291 33.107 31.823 -0.012 0.000 0.988 287 V HN 0.880 nan 8.190 nan 0.000 0.431 288 L N 5.887 127.104 121.223 -0.009 0.000 2.334 288 L HA 0.718 5.063 4.340 0.008 0.000 0.277 288 L C -0.840 176.037 176.870 0.011 0.000 1.075 288 L CA -0.189 54.652 54.840 0.003 0.000 0.804 288 L CB 1.382 43.446 42.059 0.008 0.000 1.174 288 L HN 0.620 nan 8.230 nan 0.000 0.438 289 L N 5.756 126.987 121.223 0.013 0.000 2.404 289 L HA 0.604 4.948 4.340 0.008 0.000 0.272 289 L C -1.283 175.593 176.870 0.010 0.000 0.980 289 L CA -0.266 54.582 54.840 0.014 0.000 0.836 289 L CB 1.496 43.556 42.059 0.002 0.000 1.238 289 L HN 0.690 nan 8.230 nan 0.000 0.408 290 M N 4.606 124.214 119.600 0.012 0.000 2.167 290 M HA 0.524 5.009 4.480 0.008 0.000 0.333 290 M C -1.372 174.864 176.300 -0.107 0.000 1.030 290 M CA -0.378 54.900 55.300 -0.036 0.000 0.963 290 M CB 1.589 34.176 32.600 -0.021 0.000 1.589 290 M HN 0.606 nan 8.290 nan 0.000 0.431 291 D N 4.438 124.776 120.400 -0.103 0.000 2.301 291 D HA 0.301 4.945 4.640 0.008 0.000 0.187 291 D C -2.891 173.361 176.300 -0.080 0.000 1.264 291 D CA -0.660 53.272 54.000 -0.114 0.000 0.849 291 D CB 1.723 42.477 40.800 -0.077 0.000 1.828 291 D HN 0.139 nan 8.370 nan 0.000 0.526 292 P HA 0.325 nan 4.420 nan 0.000 0.269 292 P C -0.216 176.960 177.300 -0.207 0.000 1.209 292 P CA -0.238 62.771 63.100 -0.152 0.000 0.776 292 P CB 1.369 32.997 31.700 -0.120 0.000 0.876 293 A N 1.935 124.538 122.820 -0.361 0.000 1.993 293 A HA 0.077 4.402 4.320 0.008 0.000 0.207 293 A C 1.280 178.641 177.584 -0.372 0.000 1.224 293 A CA 1.407 53.161 52.037 -0.472 0.000 0.749 293 A CB -0.622 17.722 19.000 -1.093 0.000 0.884 293 A HN 0.542 nan 8.150 nan 0.000 0.467 294 T N -2.723 111.587 114.554 -0.407 0.000 3.380 294 T HA 0.492 4.847 4.350 0.008 0.000 0.289 294 T C 0.642 175.146 174.700 -0.327 0.000 1.012 294 T CA 0.377 62.298 62.100 -0.299 0.000 0.944 294 T CB -0.033 68.620 68.868 -0.359 0.000 1.172 294 T HN 0.448 nan 8.240 nan 0.000 0.502 295 G N 0.217 108.862 108.800 -0.258 0.000 2.616 295 G HA2 0.418 4.382 3.960 0.008 0.000 0.268 295 G HA3 0.418 4.382 3.960 0.008 0.000 0.268 295 G C 0.135 174.947 174.900 -0.148 0.000 1.213 295 G CA -0.600 44.342 45.100 -0.264 0.000 0.926 295 G HN 0.258 nan 8.290 nan 0.000 0.523 296 Y N -1.038 119.115 120.300 -0.245 0.000 2.457 296 Y HA 0.105 4.659 4.550 0.007 0.000 0.292 296 Y C 1.748 177.243 175.900 -0.675 0.000 1.125 296 Y CA 0.464 58.304 58.100 -0.434 0.000 1.254 296 Y CB -0.248 37.809 38.460 -0.672 0.000 1.012 296 Y HN 0.523 nan 8.280 nan 0.000 0.555 297 Y N -1.743 118.715 120.300 0.264 0.000 2.886 297 Y HA 0.250 4.804 4.550 0.006 0.000 0.244 297 Y C 0.876 176.831 175.900 0.093 0.000 1.017 297 Y CA -0.765 57.443 58.100 0.180 0.000 1.389 297 Y CB -0.096 38.463 38.460 0.164 0.000 1.477 297 Y HN -0.245 nan 8.280 nan 0.000 0.466 298 Q N 2.087 122.016 119.800 0.214 0.000 2.425 298 Q HA 0.304 4.649 4.340 0.008 0.000 0.254 298 Q C -1.393 174.632 176.000 0.042 0.000 1.032 298 Q CA -0.418 55.453 55.803 0.113 0.000 0.798 298 Q CB 0.410 29.212 28.738 0.107 0.000 1.210 298 Q HN 0.226 nan 8.270 nan 0.000 0.491 299 N N 3.837 122.546 118.700 0.016 0.000 2.430 299 N HA 0.499 5.243 4.740 0.008 0.000 0.292 299 N C -1.098 174.403 175.510 -0.014 0.000 1.051 299 N CA -0.180 52.855 53.050 -0.025 0.000 0.917 299 N CB 1.401 39.862 38.487 -0.043 0.000 1.164 299 N HN 0.516 nan 8.380 nan 0.000 0.484 300 L N 2.611 123.817 121.223 -0.028 0.000 2.385 300 L HA 0.626 4.971 4.340 0.008 0.000 0.273 300 L C -0.266 176.593 176.870 -0.019 0.000 0.990 300 L CA -0.865 53.966 54.840 -0.015 0.000 0.821 300 L CB 1.822 43.875 42.059 -0.011 0.000 1.279 300 L HN 0.460 nan 8.230 nan 0.000 0.412 301 I N 0.427 120.993 120.570 -0.006 0.000 2.619 301 I HA 0.842 5.017 4.170 0.008 0.000 0.292 301 I C -0.385 175.735 176.117 0.004 0.000 1.100 301 I CA -0.246 61.054 61.300 -0.000 0.000 1.043 301 I CB 2.301 40.307 38.000 0.011 0.000 1.239 301 I HN 0.607 nan 8.210 nan 0.000 0.420 302 S N 4.426 120.128 115.700 0.003 0.000 2.704 302 S HA 0.891 5.365 4.470 0.008 0.000 0.296 302 S C -0.975 173.627 174.600 0.004 0.000 1.138 302 S CA -0.712 57.490 58.200 0.003 0.000 0.875 302 S CB 2.168 65.368 63.200 0.001 0.000 1.151 302 S HN 0.630 nan 8.310 nan 0.000 0.500 303 V N 1.397 121.312 119.914 0.002 0.000 2.638 303 V HA 0.505 4.630 4.120 0.008 0.000 0.306 303 V C -1.078 175.016 176.094 -0.001 0.000 1.052 303 V CA -0.588 61.712 62.300 0.000 0.000 0.885 303 V CB 1.594 33.418 31.823 0.000 0.000 0.999 303 V HN 0.952 nan 8.190 nan 0.000 0.424 304 Q N 2.276 122.075 119.800 -0.003 0.000 2.322 304 Q HA 0.671 5.015 4.340 0.008 0.000 0.265 304 Q C -0.271 175.726 176.000 -0.005 0.000 0.985 304 Q CA -0.597 55.204 55.803 -0.003 0.000 0.849 304 Q CB 2.350 31.086 28.738 -0.004 0.000 1.274 304 Q HN 0.899 nan 8.270 nan 0.000 0.449 305 T N -0.799 113.752 114.554 -0.004 0.000 2.918 305 T HA 0.668 5.023 4.350 0.008 0.000 0.286 305 T C -1.697 173.000 174.700 -0.005 0.000 1.026 305 T CA -1.581 60.516 62.100 -0.005 0.000 1.031 305 T CB 0.631 69.496 68.868 -0.005 0.000 1.046 305 T HN 0.278 nan 8.240 nan 0.000 0.479 321 A N 0.162 123.000 122.820 0.031 0.000 2.573 321 A HA 0.525 4.849 4.320 0.008 0.000 0.299 321 A C -1.478 176.129 177.584 0.039 0.000 1.060 321 A CA -0.574 51.484 52.037 0.034 0.000 0.736 321 A CB 1.092 20.111 19.000 0.031 0.000 1.280 321 A HN -0.011 nan 8.150 nan 0.000 0.401 322 N N 0.937 119.662 118.700 0.041 0.000 2.503 322 N HA 0.157 4.902 4.740 0.008 0.000 0.267 322 N C 0.101 175.642 175.510 0.051 0.000 1.214 322 N CA 0.075 53.151 53.050 0.044 0.000 0.959 322 N CB 0.665 39.174 38.487 0.035 0.000 1.142 322 N HN 0.899 nan 8.380 nan 0.000 0.455 323 N N 0.224 118.964 118.700 0.067 0.000 2.483 323 N HA -0.056 4.689 4.740 0.008 0.000 0.264 323 N C 1.316 176.845 175.510 0.031 0.000 1.197 323 N CA -0.270 52.827 53.050 0.078 0.000 0.927 323 N CB 0.548 39.133 38.487 0.164 0.000 1.065 323 N HN 0.548 nan 8.380 nan 0.000 0.461 324 Q N 1.339 121.105 119.800 -0.057 0.000 2.224 324 Q HA -0.326 4.019 4.340 0.008 0.000 0.213 324 Q C 0.660 176.566 176.000 -0.156 0.000 0.998 324 Q CA 1.730 57.459 55.803 -0.123 0.000 0.895 324 Q CB -0.607 27.976 28.738 -0.258 0.000 0.926 324 Q HN 0.697 nan 8.270 nan 0.000 0.417 325 F N 1.644 121.605 119.950 0.017 0.000 2.102 325 F HA -0.110 4.421 4.527 0.007 0.000 0.298 325 F C 2.724 178.453 175.800 -0.119 0.000 1.105 325 F CA 1.431 59.398 58.000 -0.055 0.000 1.239 325 F CB -0.612 38.320 39.000 -0.114 0.000 0.991 325 F HN 0.048 nan 8.300 nan 0.000 0.474 326 S N -0.080 115.667 115.700 0.078 0.000 2.368 326 S HA -0.109 4.365 4.470 0.008 0.000 0.224 326 S C 2.327 176.894 174.600 -0.054 0.000 1.029 326 S CA 0.940 59.122 58.200 -0.031 0.000 0.988 326 S CB -0.739 62.464 63.200 0.005 0.000 0.838 326 S HN 0.340 nan 8.310 nan 0.000 0.462 327 A N 1.174 123.983 122.820 -0.019 0.000 2.019 327 A HA -0.175 4.150 4.320 0.008 0.000 0.219 327 A C 2.073 179.555 177.584 -0.170 0.000 1.164 327 A CA 1.611 53.635 52.037 -0.021 0.000 0.644 327 A CB -0.535 18.506 19.000 0.067 0.000 0.805 327 A HN 0.591 nan 8.150 nan 0.000 0.449 328 Q N -0.344 119.312 119.800 -0.240 0.000 2.033 328 Q HA -0.054 4.290 4.340 0.008 0.000 0.196 328 Q C 1.979 177.800 176.000 -0.297 0.000 0.970 328 Q CA 1.121 56.617 55.803 -0.513 0.000 0.828 328 Q CB -0.246 28.345 28.738 -0.245 0.000 0.895 328 Q HN 0.613 nan 8.270 nan 0.000 0.440 329 L N 1.230 122.335 121.223 -0.196 0.000 2.021 329 L HA -0.260 4.084 4.340 0.008 0.000 0.215 329 L C 2.024 178.900 176.870 0.009 0.000 1.074 329 L CA 1.547 56.295 54.840 -0.152 0.000 0.760 329 L CB -0.480 41.347 42.059 -0.387 0.000 0.889 329 L HN 0.307 nan 8.230 nan 0.000 0.433 330 D N -1.901 118.480 120.400 -0.031 0.000 2.348 330 D HA -0.158 4.487 4.640 0.008 0.000 0.216 330 D C 1.859 178.134 176.300 -0.042 0.000 0.970 330 D CA 0.787 54.799 54.000 0.020 0.000 0.889 330 D CB 0.010 40.837 40.800 0.046 0.000 0.912 330 D HN 0.434 nan 8.370 nan 0.000 0.524 331 H N 0.688 119.633 119.070 -0.208 0.000 2.326 331 H HA -0.067 4.493 4.556 0.007 0.000 0.301 331 H C 1.959 177.142 175.328 -0.243 0.000 1.081 331 H CA 1.008 56.919 56.048 -0.227 0.000 1.334 331 H CB -0.194 29.316 29.762 -0.420 0.000 1.385 331 H HN 0.020 nan 8.280 nan 0.000 0.504 332 L N 0.318 121.387 121.223 -0.257 0.000 2.083 332 L HA -0.011 4.333 4.340 0.008 0.000 0.209 332 L C 2.388 178.772 176.870 -0.811 0.000 1.083 332 L CA 1.823 56.436 54.840 -0.379 0.000 0.752 332 L CB -1.178 40.789 42.059 -0.154 0.000 0.899 332 L HN 0.395 nan 8.230 nan 0.000 0.433 333 A N -0.710 121.540 122.820 -0.949 0.000 1.858 333 A HA -0.188 4.137 4.320 0.008 0.000 0.216 333 A C 2.135 179.307 177.584 -0.687 0.000 1.190 333 A CA 1.700 52.954 52.037 -1.305 0.000 0.617 333 A CB -0.634 18.035 19.000 -0.553 0.000 0.827 333 A HN 0.515 nan 8.150 nan 0.000 0.443 334 E N -0.039 119.903 120.200 -0.430 0.000 2.033 334 E HA -0.234 4.121 4.350 0.008 0.000 0.199 334 E C 2.408 178.798 176.600 -0.349 0.000 1.011 334 E CA 1.411 57.609 56.400 -0.336 0.000 0.815 334 E CB -0.834 28.730 29.700 -0.227 0.000 0.755 334 E HN 0.563 nan 8.360 nan 0.000 0.451 335 A N 1.099 123.662 122.820 -0.429 0.000 1.927 335 A HA -0.196 4.129 4.320 0.008 0.000 0.220 335 A C 2.651 180.071 177.584 -0.272 0.000 1.185 335 A CA 2.043 53.873 52.037 -0.346 0.000 0.639 335 A CB -0.742 18.030 19.000 -0.380 0.000 0.820 335 A HN 0.151 nan 8.150 nan 0.000 0.451 336 V N -0.307 119.392 119.914 -0.360 0.000 2.302 336 V HA -0.184 3.941 4.120 0.008 0.000 0.243 336 V C 2.409 178.413 176.094 -0.150 0.000 1.036 336 V CA 1.721 63.852 62.300 -0.283 0.000 1.020 336 V CB -0.630 30.985 31.823 -0.347 0.000 0.657 336 V HN 0.561 nan 8.190 nan 0.000 0.453 337 I N 0.832 121.297 120.570 -0.175 0.000 2.127 337 I HA -0.296 3.879 4.170 0.008 0.000 0.241 337 I C 1.687 177.740 176.117 -0.107 0.000 1.075 337 I CA 2.143 63.376 61.300 -0.112 0.000 1.334 337 I CB -0.402 37.493 38.000 -0.174 0.000 1.040 337 I HN 0.427 nan 8.210 nan 0.000 0.405 338 N N 0.808 119.424 118.700 -0.140 0.000 2.314 338 N HA 0.040 4.785 4.740 0.008 0.000 0.200 338 N C -0.454 175.008 175.510 -0.081 0.000 1.135 338 N CA -0.114 52.874 53.050 -0.102 0.000 0.835 338 N CB 0.087 38.508 38.487 -0.110 0.000 0.989 338 N HN 0.228 nan 8.380 nan 0.000 0.478 339 N N 1.828 120.479 118.700 -0.082 0.000 2.678 339 N HA -0.174 4.571 4.740 0.008 0.000 0.268 339 N C -1.040 174.438 175.510 -0.053 0.000 1.010 339 N CA 1.326 54.343 53.050 -0.055 0.000 0.784 339 N CB -0.562 37.911 38.487 -0.023 0.000 0.905 339 N HN 0.490 nan 8.380 nan 0.000 0.552 340 K N 0.280 120.632 120.400 -0.079 0.000 2.435 340 K HA 0.470 4.795 4.320 0.008 0.000 0.251 340 K C -2.320 174.241 176.600 -0.065 0.000 0.954 340 K CA -1.591 54.659 56.287 -0.062 0.000 0.820 340 K CB 2.190 34.651 32.500 -0.066 0.000 1.292 340 K HN -0.079 nan 8.250 nan 0.000 0.436 341 P HA -0.081 nan 4.420 nan 0.000 0.266 341 P C -0.507 176.810 177.300 0.029 0.000 1.193 341 P CA -0.215 62.888 63.100 0.006 0.000 0.770 341 P CB 0.725 32.436 31.700 0.019 0.000 0.836 342 V N 4.297 124.265 119.914 0.089 0.000 2.539 342 V HA 0.184 4.309 4.120 0.008 0.000 0.292 342 V C 1.767 178.055 176.094 0.324 0.000 1.045 342 V CA -0.471 61.982 62.300 0.255 0.000 0.945 342 V CB 0.904 32.849 31.823 0.205 0.000 0.993 342 V HN 0.486 nan 8.190 nan 0.000 0.464 343 R N 2.727 123.514 120.500 0.478 0.000 2.189 343 R HA 0.088 4.433 4.340 0.008 0.000 0.218 343 R C 0.517 176.890 176.300 0.122 0.000 1.074 343 R CA 0.923 57.116 56.100 0.154 0.000 0.991 343 R CB 0.038 30.312 30.300 -0.043 0.000 0.883 343 R HN 0.633 nan 8.270 nan 0.000 0.457 344 S N 1.970 117.853 115.700 0.305 0.000 2.222 344 S HA 0.240 4.714 4.470 0.008 0.000 0.173 344 S C -2.329 172.460 174.600 0.316 0.000 1.466 344 S CA -1.183 57.239 58.200 0.369 0.000 1.184 344 S CB 1.205 64.766 63.200 0.601 0.000 1.168 344 S HN 0.092 nan 8.310 nan 0.000 0.475 345 P HA 0.173 nan 4.420 nan 0.000 0.274 345 P C 1.188 178.619 177.300 0.218 0.000 1.246 345 P CA -0.173 63.049 63.100 0.202 0.000 0.795 345 P CB 0.672 32.463 31.700 0.151 0.000 1.006 346 G N 1.411 110.328 108.800 0.195 0.000 2.475 346 G HA2 -0.271 3.694 3.960 0.008 0.000 0.220 346 G HA3 -0.271 3.694 3.960 0.008 0.000 0.220 346 G C 1.212 176.216 174.900 0.174 0.000 1.125 346 G CA 0.730 45.942 45.100 0.186 0.000 0.755 346 G HN 0.447 nan 8.290 nan 0.000 0.565 347 E N 0.336 120.642 120.200 0.177 0.000 2.085 347 E HA -0.074 4.281 4.350 0.008 0.000 0.194 347 E C 2.259 178.989 176.600 0.217 0.000 0.994 347 E CA 1.268 57.795 56.400 0.211 0.000 0.801 347 E CB -0.259 29.593 29.700 0.254 0.000 0.743 347 E HN 0.547 nan 8.360 nan 0.000 0.453 348 E N 0.170 120.509 120.200 0.232 0.000 2.077 348 E HA -0.111 4.243 4.350 0.008 0.000 0.193 348 E C 2.111 178.797 176.600 0.142 0.000 0.989 348 E CA 1.643 58.140 56.400 0.161 0.000 0.800 348 E CB -0.796 29.008 29.700 0.174 0.000 0.746 348 E HN 0.241 nan 8.360 nan 0.000 0.452 349 G N 0.631 109.591 108.800 0.268 0.000 2.418 349 G HA2 -0.319 3.646 3.960 0.008 0.000 0.217 349 G HA3 -0.319 3.646 3.960 0.008 0.000 0.217 349 G C 1.697 176.681 174.900 0.139 0.000 1.158 349 G CA 1.103 46.378 45.100 0.291 0.000 0.771 349 G HN 0.399 nan 8.290 nan 0.000 0.545 350 M N -0.051 119.601 119.600 0.087 0.000 2.086 350 M HA -0.088 4.396 4.480 0.008 0.000 0.261 350 M C 2.624 178.894 176.300 -0.049 0.000 1.067 350 M CA 2.301 57.614 55.300 0.023 0.000 1.116 350 M CB -0.138 32.479 32.600 0.029 0.000 1.348 350 M HN 0.302 nan 8.290 nan 0.000 0.407 351 Q N 0.809 120.520 119.800 -0.149 0.000 2.112 351 Q HA -0.243 4.102 4.340 0.008 0.000 0.206 351 Q C 1.433 177.378 176.000 -0.091 0.000 0.987 351 Q CA 2.565 58.205 55.803 -0.271 0.000 0.858 351 Q CB -0.483 27.707 28.738 -0.913 0.000 0.905 351 Q HN 0.566 nan 8.270 nan 0.000 0.420 352 D N -0.975 119.398 120.400 -0.046 0.000 2.117 352 D HA -0.114 4.531 4.640 0.008 0.000 0.197 352 D C 1.895 178.185 176.300 -0.017 0.000 0.987 352 D CA 1.422 55.420 54.000 -0.003 0.000 0.829 352 D CB -0.051 40.801 40.800 0.086 0.000 0.961 352 D HN 0.208 nan 8.370 nan 0.000 0.460 353 V N 0.824 120.738 119.914 0.001 0.000 2.343 353 V HA -0.205 3.920 4.120 0.008 0.000 0.247 353 V C 2.564 178.643 176.094 -0.025 0.000 1.051 353 V CA 1.470 63.764 62.300 -0.011 0.000 1.036 353 V CB -0.416 31.411 31.823 0.007 0.000 0.654 353 V HN 0.112 nan 8.190 nan 0.000 0.451 354 R N -0.412 120.064 120.500 -0.039 0.000 2.096 354 R HA -0.097 4.248 4.340 0.008 0.000 0.235 354 R C 2.251 178.611 176.300 0.100 0.000 1.127 354 R CA 1.385 57.438 56.100 -0.078 0.000 0.968 354 R CB -0.213 29.924 30.300 -0.271 0.000 0.861 354 R HN 0.443 nan 8.270 nan 0.000 0.440 355 L N 0.123 121.437 121.223 0.152 0.000 2.156 355 L HA -0.109 4.236 4.340 0.008 0.000 0.208 355 L C 2.181 179.010 176.870 -0.069 0.000 1.095 355 L CA 0.867 55.786 54.840 0.131 0.000 0.770 355 L CB -0.113 41.962 42.059 0.027 0.000 0.914 355 L HN 0.255 nan 8.230 nan 0.000 0.439 356 I N -0.727 119.753 120.570 -0.149 0.000 2.439 356 I HA -0.275 3.899 4.170 0.008 0.000 0.251 356 I C 2.562 178.527 176.117 -0.253 0.000 1.139 356 I CA 1.038 62.134 61.300 -0.340 0.000 1.438 356 I CB -0.141 37.663 38.000 -0.327 0.000 1.085 356 I HN 0.368 nan 8.210 nan 0.000 0.427 357 Q N 0.944 120.726 119.800 -0.029 0.000 2.230 357 Q HA -0.154 4.191 4.340 0.008 0.000 0.202 357 Q C 2.258 178.310 176.000 0.086 0.000 0.963 357 Q CA 1.374 57.233 55.803 0.093 0.000 0.866 357 Q CB 0.081 28.856 28.738 0.062 0.000 0.931 357 Q HN 0.544 nan 8.270 nan 0.000 0.452 358 A N 0.514 123.378 122.820 0.073 0.000 1.897 358 A HA -0.096 4.229 4.320 0.008 0.000 0.215 358 A C 1.896 179.500 177.584 0.033 0.000 1.181 358 A CA 0.829 52.929 52.037 0.106 0.000 0.620 358 A CB -0.413 18.707 19.000 0.200 0.000 0.821 358 A HN 0.413 nan 8.150 nan 0.000 0.443 359 I N -1.793 118.732 120.570 -0.074 0.000 2.252 359 I HA -0.240 3.935 4.170 0.008 0.000 0.245 359 I C 2.289 178.391 176.117 -0.025 0.000 1.102 359 I CA 1.178 62.409 61.300 -0.115 0.000 1.385 359 I CB -0.428 37.364 38.000 -0.346 0.000 1.064 359 I HN 0.318 nan 8.210 nan 0.000 0.414 360 Y N 1.009 121.292 120.300 -0.029 0.000 2.224 360 Y HA -0.262 4.293 4.550 0.008 0.000 0.289 360 Y C 2.621 178.522 175.900 0.002 0.000 1.146 360 Y CA 1.410 59.497 58.100 -0.021 0.000 1.182 360 Y CB -0.686 37.755 38.460 -0.032 0.000 0.983 360 Y HN 0.273 nan 8.280 nan 0.000 0.524 361 E N -0.283 120.022 120.200 0.176 0.000 2.072 361 E HA -0.170 4.185 4.350 0.008 0.000 0.191 361 E C 2.372 179.029 176.600 0.095 0.000 0.985 361 E CA 0.966 57.434 56.400 0.112 0.000 0.801 361 E CB -0.133 29.623 29.700 0.094 0.000 0.750 361 E HN 0.353 nan 8.360 nan 0.000 0.452 362 A N 1.388 124.263 122.820 0.091 0.000 1.877 362 A HA -0.132 4.193 4.320 0.008 0.000 0.216 362 A C 2.445 180.092 177.584 0.105 0.000 1.186 362 A CA 1.938 54.026 52.037 0.085 0.000 0.620 362 A CB -0.947 18.099 19.000 0.076 0.000 0.822 362 A HN 0.418 nan 8.150 nan 0.000 0.443 363 A N -0.428 122.466 122.820 0.123 0.000 1.978 363 A HA -0.207 4.117 4.320 0.008 0.000 0.220 363 A C 2.247 179.891 177.584 0.100 0.000 1.170 363 A CA 1.946 54.060 52.037 0.128 0.000 0.636 363 A CB -0.475 18.606 19.000 0.135 0.000 0.810 363 A HN 0.597 nan 8.150 nan 0.000 0.448 364 R N -0.543 120.011 120.500 0.090 0.000 2.073 364 R HA -0.096 4.249 4.340 0.008 0.000 0.229 364 R C 2.146 178.484 176.300 0.064 0.000 1.120 364 R CA 2.009 58.147 56.100 0.063 0.000 0.967 364 R CB -0.313 30.018 30.300 0.052 0.000 0.862 364 R HN 0.619 nan 8.270 nan 0.000 0.436 365 T N -4.063 110.532 114.554 0.068 0.000 3.037 365 T HA 0.206 4.560 4.350 0.008 0.000 0.251 365 T C 1.286 176.027 174.700 0.068 0.000 1.079 365 T CA 0.451 62.587 62.100 0.060 0.000 1.067 365 T CB 0.596 69.495 68.868 0.051 0.000 0.948 365 T HN 0.395 nan 8.240 nan 0.000 0.496 366 G N 1.721 110.573 108.800 0.086 0.000 2.153 366 G HA2 -0.286 3.679 3.960 0.008 0.000 0.252 366 G HA3 -0.286 3.679 3.960 0.008 0.000 0.252 366 G C 0.008 174.947 174.900 0.065 0.000 0.994 366 G CA 0.367 45.523 45.100 0.093 0.000 0.698 366 G HN 0.890 nan 8.290 nan 0.000 0.521 367 R N 0.474 121.008 120.500 0.057 0.000 2.832 367 R HA 0.637 4.981 4.340 0.008 0.000 0.271 367 R C -2.439 173.884 176.300 0.038 0.000 0.996 367 R CA -1.961 54.163 56.100 0.040 0.000 0.977 367 R CB 2.158 32.479 30.300 0.035 0.000 1.168 367 R HN 0.071 nan 8.270 nan 0.000 0.482 368 P HA 0.079 nan 4.420 nan 0.000 0.275 368 P C -0.915 176.393 177.300 0.014 0.000 1.227 368 P CA -0.257 62.851 63.100 0.013 0.000 0.781 368 P CB 1.233 32.932 31.700 -0.002 0.000 0.906 369 V N 3.684 123.603 119.914 0.008 0.000 2.417 369 V HA 0.214 4.338 4.120 0.008 0.000 0.291 369 V C 0.679 176.763 176.094 -0.018 0.000 1.024 369 V CA -0.818 61.493 62.300 0.018 0.000 0.861 369 V CB 1.259 33.110 31.823 0.045 0.000 0.985 369 V HN 0.613 nan 8.190 nan 0.000 0.436 370 N N 3.097 121.795 118.700 -0.004 0.000 2.475 370 N HA 0.058 4.802 4.740 0.008 0.000 0.267 370 N C 0.702 176.161 175.510 -0.084 0.000 1.169 370 N CA 0.550 53.572 53.050 -0.046 0.000 0.947 370 N CB 1.598 40.083 38.487 -0.003 0.000 1.061 370 N HN 0.863 nan 8.380 nan 0.000 0.466 371 T N -0.943 113.419 114.554 -0.319 0.000 3.200 371 T HA 0.090 4.444 4.350 0.008 0.000 0.284 371 T C 0.129 174.203 174.700 -1.043 0.000 1.009 371 T CA -0.516 61.053 62.100 -0.884 0.000 0.907 371 T CB 0.025 68.317 68.868 -0.959 0.000 1.120 371 T HN 0.265 nan 8.240 nan 0.000 0.534 372 D N 2.179 122.311 120.400 -0.447 0.000 2.551 372 D HA 0.152 4.797 4.640 0.008 0.000 0.223 372 D C -0.101 176.149 176.300 -0.083 0.000 1.144 372 D CA -0.571 53.255 54.000 -0.290 0.000 1.025 372 D CB -0.172 40.545 40.800 -0.138 0.000 1.085 372 D HN 0.746 nan 8.370 nan 0.000 0.506 373 W N 1.325 122.647 121.300 0.037 0.000 2.991 373 W HA 0.421 5.085 4.660 0.007 0.000 0.391 373 W C 1.011 177.569 176.519 0.066 0.000 1.054 373 W CA -0.613 56.759 57.345 0.045 0.000 1.856 373 W CB -0.633 28.853 29.460 0.042 0.000 1.132 373 W HN 0.258 nan 8.180 nan 0.000 0.601 374 G N 1.006 109.950 108.800 0.239 0.000 2.212 374 G HA2 -0.375 3.590 3.960 0.008 0.000 0.255 374 G HA3 -0.375 3.590 3.960 0.008 0.000 0.255 374 G C -0.258 174.802 174.900 0.266 0.000 1.062 374 G CA -0.009 45.213 45.100 0.204 0.000 0.815 374 G HN 0.522 nan 8.290 nan 0.000 0.497 375 Y N 0.016 120.470 120.300 0.256 0.000 2.480 375 Y HA 0.475 5.029 4.550 0.007 0.000 0.338 375 Y C 0.271 176.252 175.900 0.136 0.000 1.220 375 Y CA -0.096 58.145 58.100 0.234 0.000 1.430 375 Y CB 1.102 39.741 38.460 0.299 0.000 1.311 375 Y HN 0.288 nan 8.280 nan 0.000 0.575 376 V N 6.926 126.336 119.914 -0.839 0.000 2.577 376 V HA 0.374 4.499 4.120 0.008 0.000 0.303 376 V C -0.669 174.881 176.094 -0.906 0.000 1.042 376 V CA -1.117 60.827 62.300 -0.594 0.000 0.872 376 V CB 1.611 33.267 31.823 -0.280 0.000 0.998 376 V HN 0.671 nan 8.190 nan 0.000 0.423 377 R N 2.747 122.891 120.500 -0.593 0.000 2.389 377 R HA 0.282 4.626 4.340 0.008 0.000 0.295 377 R C 1.042 177.135 176.300 -0.345 0.000 1.075 377 R CA 0.334 56.108 56.100 -0.543 0.000 1.005 377 R CB 0.593 30.331 30.300 -0.938 0.000 0.987 377 R HN 0.855 nan 8.270 nan 0.000 0.452 378 Q N 2.602 122.256 119.800 -0.244 0.000 1.549 378 Q HA -0.160 4.184 4.340 0.008 0.000 0.504 378 Q C 0.371 176.299 176.000 -0.121 0.000 1.004 378 Q CA 2.290 58.009 55.803 -0.141 0.000 0.880 378 Q CB -0.419 28.275 28.738 -0.074 0.000 0.946 378 Q HN 0.849 nan 8.270 nan 0.000 0.377 379 G N -0.662 108.077 108.800 -0.102 0.000 3.702 379 G HA2 0.473 4.438 3.960 0.008 0.000 0.288 379 G HA3 0.473 4.438 3.960 0.008 0.000 0.288 379 G C -0.200 174.649 174.900 -0.086 0.000 1.193 379 G CA 0.386 45.443 45.100 -0.072 0.000 0.952 379 G HN 0.774 nan 8.290 nan 0.000 0.544 380 G N -0.812 107.902 108.800 -0.143 0.000 2.619 380 G HA2 -0.076 3.888 3.960 0.008 0.000 0.686 380 G HA3 -0.076 3.888 3.960 0.008 0.000 0.686 380 G C -0.443 174.332 174.900 -0.210 0.000 1.256 380 G CA -1.107 43.931 45.100 -0.104 0.000 0.826 380 G HN 0.192 nan 8.290 nan 0.000 0.619 381 Y N 0.000 120.254 120.300 -0.077 0.000 2.660 381 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 381 Y CA 0.000 58.032 58.100 -0.114 0.000 1.940 381 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 381 Y HN 0.000 nan 8.280 nan 0.000 0.758