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 1s20_1_F DATA FIRST_RESID 2 DATA SEQUENCE KVTFEQLKAA FNRVLISRGV DSETADACAE XFARTTESGV YSHGVNRFPR DATA SEQUENCE FIQQLENGDI IPDAQPKRIT SLGAIEQWDA QRSIGNLTAK KXXDRAIELA DATA SEQUENCE ADHGIGLVAL RNANHWXRGG SYGWQAAEKG YIGICWTNSI AVXPPWGAKE DATA SEQUENCE CRIGTNPLIV AIPSTPITXV DXSXSXFSYG XLEVNRLAGR QLPVDGGFDD DATA SEQUENCE EGNLTKEPGV IEKNRRILPX GYWKGSGXSI VLDXIATLLS DGASVAEVTQ DATA SEQUENCE DNSDEYGISQ IFIAIEVDKL IDGPTRDAKL QRIXDYVTSA ERADENQAIR DATA SEQUENCE LPGHEFTTLL AENRRNGITV DDSVWAKIQA LL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.460 176.600 -0.233 0.000 0.988 2 K CA 0.000 56.192 56.287 -0.158 0.000 0.838 2 K CB 0.000 32.440 32.500 -0.101 0.000 1.064 3 V N -0.504 119.276 119.914 -0.224 0.000 3.078 3 V HA 0.831 4.952 4.120 0.002 0.000 0.311 3 V C -0.208 175.812 176.094 -0.124 0.000 1.138 3 V CA -0.282 61.857 62.300 -0.268 0.000 1.007 3 V CB 1.568 33.091 31.823 -0.500 0.000 1.045 3 V HN 0.917 nan 8.190 nan 0.000 0.432 4 T N -0.721 113.778 114.554 -0.092 0.000 2.899 4 T HA 0.450 4.801 4.350 0.002 0.000 0.284 4 T C 0.659 175.379 174.700 0.032 0.000 1.004 4 T CA 0.234 62.334 62.100 -0.001 0.000 1.043 4 T CB 1.086 69.961 68.868 0.012 0.000 1.013 4 T HN 0.891 nan 8.240 nan 0.000 0.518 5 F N 1.280 121.216 119.950 -0.024 0.000 2.069 5 F HA -0.062 4.466 4.527 0.001 0.000 0.298 5 F C 2.379 178.178 175.800 -0.002 0.000 1.113 5 F CA 2.023 60.020 58.000 -0.005 0.000 1.214 5 F CB -0.416 38.586 39.000 0.002 0.000 0.978 5 F HN 0.733 nan 8.300 nan 0.000 0.474 6 E N 0.118 120.348 120.200 0.050 0.000 2.153 6 E HA -0.256 4.095 4.350 0.002 0.000 0.194 6 E C 2.210 178.748 176.600 -0.103 0.000 0.988 6 E CA 1.401 57.779 56.400 -0.037 0.000 0.811 6 E CB -0.368 29.378 29.700 0.076 0.000 0.746 6 E HN 0.679 nan 8.360 nan 0.000 0.466 7 Q N -0.580 119.173 119.800 -0.078 0.000 2.083 7 Q HA -0.119 4.222 4.340 0.002 0.000 0.198 7 Q C 2.065 178.023 176.000 -0.070 0.000 0.969 7 Q CA 0.997 56.768 55.803 -0.053 0.000 0.838 7 Q CB -0.111 28.594 28.738 -0.054 0.000 0.900 7 Q HN 0.341 nan 8.270 nan 0.000 0.436 8 L N 1.407 122.527 121.223 -0.172 0.000 2.017 8 L HA -0.159 4.182 4.340 0.002 0.000 0.208 8 L C 2.335 178.870 176.870 -0.558 0.000 1.073 8 L CA 2.037 56.708 54.840 -0.282 0.000 0.745 8 L CB -0.575 41.321 42.059 -0.272 0.000 0.894 8 L HN 0.140 nan 8.230 nan 0.000 0.432 9 K N -0.684 119.449 120.400 -0.445 0.000 2.057 9 K HA -0.182 4.139 4.320 0.002 0.000 0.207 9 K C 1.996 178.484 176.600 -0.187 0.000 1.049 9 K CA 1.361 57.479 56.287 -0.283 0.000 0.931 9 K CB -0.279 32.009 32.500 -0.352 0.000 0.714 9 K HN 0.439 nan 8.250 nan 0.000 0.440 10 A N 1.092 123.814 122.820 -0.163 0.000 1.948 10 A HA -0.183 4.138 4.320 0.002 0.000 0.220 10 A C 2.314 179.829 177.584 -0.116 0.000 1.177 10 A CA 2.083 54.066 52.037 -0.089 0.000 0.636 10 A CB -0.826 18.144 19.000 -0.050 0.000 0.815 10 A HN 0.523 nan 8.150 nan 0.000 0.449 11 A N -0.968 121.718 122.820 -0.225 0.000 1.877 11 A HA -0.010 4.311 4.320 0.002 0.000 0.216 11 A C 2.067 179.493 177.584 -0.264 0.000 1.186 11 A CA 1.378 53.222 52.037 -0.323 0.000 0.620 11 A CB -0.829 17.810 19.000 -0.602 0.000 0.822 11 A HN 0.540 nan 8.150 nan 0.000 0.443 12 F N -0.088 119.648 119.950 -0.357 0.000 2.069 12 F HA -0.260 4.268 4.527 0.002 0.000 0.298 12 F C 2.473 178.191 175.800 -0.138 0.000 1.113 12 F CA 1.444 59.108 58.000 -0.560 0.000 1.214 12 F CB -0.394 38.182 39.000 -0.706 0.000 0.978 12 F HN 0.362 nan 8.300 nan 0.000 0.474 13 N N 0.731 119.496 118.700 0.107 0.000 2.043 13 N HA -0.227 4.514 4.740 0.002 0.000 0.193 13 N C 1.918 177.483 175.510 0.091 0.000 1.037 13 N CA 1.353 54.466 53.050 0.104 0.000 0.851 13 N CB -0.286 38.237 38.487 0.060 0.000 1.027 13 N HN 0.024 nan 8.380 nan 0.000 0.422 14 R N -0.167 120.360 120.500 0.045 0.000 2.127 14 R HA -0.085 4.256 4.340 0.002 0.000 0.238 14 R C 1.574 177.908 176.300 0.055 0.000 1.134 14 R CA 1.249 57.368 56.100 0.032 0.000 0.975 14 R CB -0.154 30.144 30.300 -0.004 0.000 0.865 14 R HN 0.177 nan 8.270 nan 0.000 0.447 15 V N 0.936 120.916 119.914 0.110 0.000 2.407 15 V HA -0.190 3.931 4.120 0.002 0.000 0.245 15 V C 2.319 178.494 176.094 0.134 0.000 1.041 15 V CA 1.326 63.711 62.300 0.142 0.000 1.040 15 V CB -0.304 31.701 31.823 0.302 0.000 0.671 15 V HN 0.301 nan 8.190 nan 0.000 0.455 16 L N -0.452 120.896 121.223 0.208 0.000 2.017 16 L HA -0.175 4.167 4.340 0.002 0.000 0.208 16 L C 2.348 179.269 176.870 0.085 0.000 1.073 16 L CA 1.748 56.685 54.840 0.161 0.000 0.745 16 L CB -0.485 41.709 42.059 0.225 0.000 0.894 16 L HN 0.251 nan 8.230 nan 0.000 0.432 17 I N -0.337 120.279 120.570 0.077 0.000 2.454 17 I HA -0.233 3.938 4.170 0.002 0.000 0.254 17 I C 2.369 178.502 176.117 0.026 0.000 1.156 17 I CA 1.363 62.691 61.300 0.048 0.000 1.433 17 I CB -0.241 37.785 38.000 0.043 0.000 1.082 17 I HN 0.329 nan 8.210 nan 0.000 0.432 18 S N -0.157 115.556 115.700 0.021 0.000 2.593 18 S HA 0.065 4.536 4.470 0.002 0.000 0.217 18 S C 1.663 176.254 174.600 -0.014 0.000 0.966 18 S CA 0.045 58.246 58.200 0.002 0.000 0.914 18 S CB 0.032 63.230 63.200 -0.002 0.000 0.776 18 S HN 0.256 nan 8.310 nan 0.000 0.523 19 R N 0.237 120.729 120.500 -0.014 0.000 2.437 19 R HA 0.422 4.763 4.340 0.002 0.000 0.257 19 R C 1.389 177.668 176.300 -0.034 0.000 0.927 19 R CA 0.545 56.621 56.100 -0.041 0.000 1.078 19 R CB 0.510 30.766 30.300 -0.072 0.000 1.161 19 R HN 0.517 nan 8.270 nan 0.000 0.529 20 G N -0.626 108.167 108.800 -0.012 0.000 2.184 20 G HA2 -0.217 3.744 3.960 0.002 0.000 0.206 20 G HA3 -0.217 3.744 3.960 0.002 0.000 0.206 20 G C -0.259 174.645 174.900 0.008 0.000 0.995 20 G CA -0.058 45.038 45.100 -0.007 0.000 0.651 20 G HN 0.083 nan 8.290 nan 0.000 0.511 21 V N 2.573 122.501 119.914 0.023 0.000 2.530 21 V HA 0.444 4.565 4.120 0.002 0.000 0.282 21 V C 0.833 176.955 176.094 0.048 0.000 1.048 21 V CA -0.022 62.306 62.300 0.047 0.000 0.997 21 V CB 0.974 32.846 31.823 0.081 0.000 0.987 21 V HN 0.598 nan 8.190 nan 0.000 0.477 22 D N 3.358 123.785 120.400 0.045 0.000 2.368 22 D HA 0.087 4.729 4.640 0.002 0.000 0.240 22 D C 1.180 177.510 176.300 0.050 0.000 1.169 22 D CA -0.029 53.996 54.000 0.041 0.000 0.906 22 D CB 0.701 41.523 40.800 0.036 0.000 1.187 22 D HN 0.308 nan 8.370 nan 0.000 0.435 23 S N 0.062 115.788 115.700 0.043 0.000 2.369 23 S HA -0.316 4.155 4.470 0.002 0.000 0.225 23 S C 1.616 176.247 174.600 0.053 0.000 1.043 23 S CA 1.594 59.821 58.200 0.046 0.000 1.074 23 S CB -0.582 62.640 63.200 0.037 0.000 0.962 23 S HN 0.763 nan 8.310 nan 0.000 0.433 24 E N 0.416 120.645 120.200 0.047 0.000 2.021 24 E HA -0.210 4.141 4.350 0.002 0.000 0.200 24 E C 2.030 178.667 176.600 0.061 0.000 1.015 24 E CA 1.904 58.333 56.400 0.049 0.000 0.824 24 E CB -0.345 29.380 29.700 0.042 0.000 0.762 24 E HN 0.478 nan 8.360 nan 0.000 0.454 25 T N 0.915 115.509 114.554 0.066 0.000 2.684 25 T HA -0.204 4.147 4.350 0.002 0.000 0.267 25 T C 1.885 176.649 174.700 0.107 0.000 1.036 25 T CA 1.580 63.730 62.100 0.083 0.000 1.148 25 T CB -0.533 68.387 68.868 0.085 0.000 0.863 25 T HN 0.414 nan 8.240 nan 0.000 0.436 26 A N 1.747 124.630 122.820 0.105 0.000 1.873 26 A HA -0.245 4.076 4.320 0.002 0.000 0.218 26 A C 2.098 179.754 177.584 0.120 0.000 1.193 26 A CA 2.438 54.551 52.037 0.126 0.000 0.629 26 A CB -1.163 17.899 19.000 0.103 0.000 0.826 26 A HN 0.603 nan 8.150 nan 0.000 0.447 27 D N -0.630 119.825 120.400 0.092 0.000 2.104 27 D HA -0.071 4.570 4.640 0.002 0.000 0.194 27 D C 2.025 178.380 176.300 0.091 0.000 0.994 27 D CA 2.016 56.066 54.000 0.084 0.000 0.830 27 D CB -0.230 40.611 40.800 0.067 0.000 0.959 27 D HN 0.374 nan 8.370 nan 0.000 0.452 28 A N -0.170 122.702 122.820 0.086 0.000 1.883 28 A HA -0.211 4.110 4.320 0.002 0.000 0.217 28 A C 2.679 180.319 177.584 0.093 0.000 1.186 28 A CA 1.738 53.823 52.037 0.080 0.000 0.624 28 A CB -1.421 17.619 19.000 0.066 0.000 0.822 28 A HN 0.582 nan 8.150 nan 0.000 0.444 29 C N -0.777 118.598 119.300 0.125 0.000 2.429 29 C HA 0.108 4.569 4.460 0.002 0.000 0.277 29 C C 3.181 178.285 174.990 0.190 0.000 1.262 29 C CA 1.203 60.320 59.018 0.166 0.000 1.733 29 C CB -1.375 26.517 27.740 0.252 0.000 2.010 29 C HN 0.685 nan 8.230 nan 0.000 0.483 30 A N 0.094 123.012 122.820 0.163 0.000 1.908 30 A HA -0.095 4.227 4.320 0.002 0.000 0.218 30 A C 1.318 178.983 177.584 0.136 0.000 1.181 30 A CA 1.816 53.937 52.037 0.140 0.000 0.627 30 A CB -0.732 18.352 19.000 0.139 0.000 0.818 30 A HN 0.794 nan 8.150 nan 0.000 0.445 34 A N 0.614 123.565 122.820 0.220 0.000 1.855 34 A HA -0.062 4.260 4.320 0.002 0.000 0.215 34 A C 2.164 179.934 177.584 0.310 0.000 1.191 34 A CA 1.452 53.621 52.037 0.219 0.000 0.613 34 A CB -0.360 18.505 19.000 -0.225 0.000 0.829 34 A HN 0.140 nan 8.150 nan 0.000 0.442 35 R N -0.203 120.484 120.500 0.311 0.000 2.105 35 R HA -0.092 4.249 4.340 0.002 0.000 0.239 35 R C 2.141 178.426 176.300 -0.026 0.000 1.135 35 R CA 1.840 58.050 56.100 0.182 0.000 0.967 35 R CB -1.675 28.664 30.300 0.065 0.000 0.861 35 R HN 0.585 nan 8.270 nan 0.000 0.442 36 T N 0.504 115.002 114.554 -0.093 0.000 2.777 36 T HA -0.081 4.270 4.350 0.002 0.000 0.266 36 T C 1.761 176.337 174.700 -0.207 0.000 1.040 36 T CA 1.862 63.839 62.100 -0.205 0.000 1.141 36 T CB -0.200 68.521 68.868 -0.245 0.000 0.868 36 T HN 0.309 nan 8.240 nan 0.000 0.444 37 T N 1.542 116.027 114.554 -0.114 0.000 2.821 37 T HA -0.080 4.271 4.350 0.002 0.000 0.267 37 T C 1.906 176.410 174.700 -0.326 0.000 1.046 37 T CA 1.184 63.136 62.100 -0.245 0.000 1.139 37 T CB -0.178 68.719 68.868 0.048 0.000 0.871 37 T HN 0.522 nan 8.240 nan 0.000 0.454 38 E N 0.915 121.072 120.200 -0.072 0.000 2.106 38 E HA -0.101 4.250 4.350 0.002 0.000 0.192 38 E C 2.054 178.585 176.600 -0.114 0.000 0.984 38 E CA 1.003 57.389 56.400 -0.023 0.000 0.806 38 E CB -0.044 29.706 29.700 0.083 0.000 0.750 38 E HN 0.331 nan 8.360 nan 0.000 0.458 39 S N -0.838 114.751 115.700 -0.186 0.000 2.500 39 S HA -0.018 4.453 4.470 0.002 0.000 0.239 39 S C 1.340 175.854 174.600 -0.142 0.000 0.989 39 S CA 0.822 58.886 58.200 -0.227 0.000 0.951 39 S CB 0.212 63.174 63.200 -0.397 0.000 0.759 39 S HN 0.624 nan 8.310 nan 0.000 0.523 40 G N 0.045 108.710 108.800 -0.225 0.000 2.184 40 G HA2 -0.211 3.750 3.960 0.002 0.000 0.206 40 G HA3 -0.211 3.750 3.960 0.002 0.000 0.206 40 G C 0.059 174.887 174.900 -0.119 0.000 0.995 40 G CA -0.148 44.883 45.100 -0.115 0.000 0.651 40 G HN 0.394 nan 8.290 nan 0.000 0.511 41 V N 2.333 122.107 119.914 -0.234 0.000 2.258 41 V HA 0.400 4.521 4.120 0.002 0.000 0.258 41 V C 1.170 177.197 176.094 -0.111 0.000 1.121 41 V CA -0.332 61.938 62.300 -0.051 0.000 0.942 41 V CB -0.342 31.438 31.823 -0.071 0.000 1.170 41 V HN 0.344 nan 8.190 nan 0.000 0.487 42 Y N 1.805 122.176 120.300 0.118 0.000 2.365 42 Y HA -0.130 4.421 4.550 0.002 0.000 0.293 42 Y C 2.674 178.644 175.900 0.116 0.000 1.119 42 Y CA 1.036 59.212 58.100 0.126 0.000 1.203 42 Y CB -0.442 38.087 38.460 0.114 0.000 1.026 42 Y HN 0.677 nan 8.280 nan 0.000 0.549 43 S N -0.691 115.163 115.700 0.256 0.000 2.387 43 S HA -0.228 4.243 4.470 0.002 0.000 0.230 43 S C 1.221 175.771 174.600 -0.084 0.000 1.035 43 S CA 1.814 60.073 58.200 0.099 0.000 1.014 43 S CB -0.539 62.730 63.200 0.116 0.000 0.836 43 S HN 0.538 nan 8.310 nan 0.000 0.466 44 H N 0.521 119.671 119.070 0.133 0.000 2.581 44 H HA 0.445 5.003 4.556 0.002 0.000 0.275 44 H C 1.146 176.491 175.328 0.030 0.000 1.126 44 H CA 0.317 56.420 56.048 0.092 0.000 1.097 44 H CB 0.494 30.301 29.762 0.074 0.000 1.626 44 H HN 0.541 nan 8.280 nan 0.000 0.565 45 G N -0.109 108.785 108.800 0.156 0.000 3.414 45 G HA2 0.049 4.010 3.960 0.002 0.000 0.196 45 G HA3 0.049 4.010 3.960 0.002 0.000 0.196 45 G C 0.991 176.115 174.900 0.374 0.000 1.486 45 G CA 0.313 45.510 45.100 0.161 0.000 0.811 45 G HN 0.102 nan 8.290 nan 0.000 0.704 46 V N 1.318 121.468 119.914 0.393 0.000 2.370 46 V HA -0.262 3.859 4.120 0.002 0.000 0.252 46 V C 2.288 178.629 176.094 0.412 0.000 1.068 46 V CA 3.006 65.618 62.300 0.520 0.000 1.061 46 V CB -0.913 31.238 31.823 0.547 0.000 0.656 46 V HN 0.593 nan 8.190 nan 0.000 0.455 47 N N -0.551 118.346 118.700 0.330 0.000 2.244 47 N HA -0.178 4.563 4.740 0.002 0.000 0.183 47 N C 1.899 177.532 175.510 0.206 0.000 1.016 47 N CA 1.044 54.240 53.050 0.243 0.000 0.866 47 N CB -0.138 38.462 38.487 0.189 0.000 0.980 47 N HN 0.287 nan 8.380 nan 0.000 0.430 48 R N 0.400 121.039 120.500 0.232 0.000 2.276 48 R HA 0.081 4.423 4.340 0.002 0.000 0.196 48 R C 1.399 177.878 176.300 0.299 0.000 0.961 48 R CA 0.209 56.436 56.100 0.211 0.000 1.024 48 R CB -0.601 29.806 30.300 0.179 0.000 0.940 48 R HN 0.128 nan 8.270 nan 0.000 0.480 49 F N 1.464 121.470 119.950 0.095 0.000 2.126 49 F HA -0.032 4.496 4.527 0.002 0.000 0.299 49 F C -1.076 174.736 175.800 0.020 0.000 1.096 49 F CA 1.039 58.941 58.000 -0.163 0.000 1.255 49 F CB -0.805 37.967 39.000 -0.380 0.000 0.997 49 F HN 0.080 nan 8.300 nan 0.000 0.479 50 P HA -0.211 nan 4.420 nan 0.000 0.215 50 P C 1.437 178.686 177.300 -0.086 0.000 1.157 50 P CA 2.055 65.122 63.100 -0.055 0.000 0.868 50 P CB -0.110 31.613 31.700 0.038 0.000 0.788 51 R N -0.590 119.910 120.500 0.001 0.000 2.073 51 R HA -0.165 4.176 4.340 0.002 0.000 0.234 51 R C 2.077 178.380 176.300 0.005 0.000 1.134 51 R CA 1.567 57.671 56.100 0.005 0.000 0.952 51 R CB -1.915 28.408 30.300 0.038 0.000 0.850 51 R HN 0.047 nan 8.270 nan 0.000 0.433 52 F N 1.017 120.903 119.950 -0.107 0.000 2.043 52 F HA -0.234 4.294 4.527 0.001 0.000 0.297 52 F C 1.854 177.528 175.800 -0.209 0.000 1.118 52 F CA 1.831 59.771 58.000 -0.099 0.000 1.202 52 F CB -0.516 38.464 39.000 -0.033 0.000 0.965 52 F HN 0.019 nan 8.300 nan 0.000 0.482 53 I N 0.429 120.661 120.570 -0.562 0.000 2.248 53 I HA -0.303 3.868 4.170 0.002 0.000 0.248 53 I C 2.366 178.241 176.117 -0.403 0.000 1.107 53 I CA 1.607 62.530 61.300 -0.629 0.000 1.373 53 I CB -1.626 36.015 38.000 -0.598 0.000 1.055 53 I HN 0.356 nan 8.210 nan 0.000 0.418 54 Q N 1.219 120.855 119.800 -0.272 0.000 2.050 54 Q HA -0.220 4.122 4.340 0.002 0.000 0.202 54 Q C 2.217 178.112 176.000 -0.176 0.000 0.980 54 Q CA 1.815 57.512 55.803 -0.177 0.000 0.840 54 Q CB -0.242 28.432 28.738 -0.107 0.000 0.898 54 Q HN 0.508 nan 8.270 nan 0.000 0.424 55 Q N -0.802 118.887 119.800 -0.185 0.000 2.224 55 Q HA -0.104 4.237 4.340 0.002 0.000 0.203 55 Q C 1.904 177.762 176.000 -0.236 0.000 0.970 55 Q CA 0.976 56.688 55.803 -0.153 0.000 0.865 55 Q CB -0.097 28.600 28.738 -0.067 0.000 0.922 55 Q HN 0.358 nan 8.270 nan 0.000 0.445 56 L N 1.216 122.213 121.223 -0.376 0.000 2.017 56 L HA -0.175 4.166 4.340 0.002 0.000 0.208 56 L C 1.681 178.406 176.870 -0.241 0.000 1.073 56 L CA 1.896 56.513 54.840 -0.371 0.000 0.745 56 L CB -0.285 41.453 42.059 -0.534 0.000 0.894 56 L HN 0.114 nan 8.230 nan 0.000 0.432 57 E N -0.441 119.628 120.200 -0.219 0.000 2.153 57 E HA -0.197 4.154 4.350 0.002 0.000 0.194 57 E C 1.782 178.305 176.600 -0.129 0.000 0.988 57 E CA 1.397 57.704 56.400 -0.154 0.000 0.811 57 E CB -0.345 29.272 29.700 -0.138 0.000 0.746 57 E HN 0.681 nan 8.360 nan 0.000 0.466 58 N N -0.247 118.373 118.700 -0.134 0.000 2.520 58 N HA -0.060 4.681 4.740 0.002 0.000 0.185 58 N C 1.019 176.444 175.510 -0.141 0.000 1.068 58 N CA 0.292 53.274 53.050 -0.114 0.000 0.911 58 N CB 0.292 38.722 38.487 -0.095 0.000 0.961 58 N HN 0.261 nan 8.380 nan 0.000 0.446 59 G N 1.173 109.874 108.800 -0.165 0.000 2.176 59 G HA2 -0.243 3.718 3.960 0.002 0.000 0.253 59 G HA3 -0.243 3.718 3.960 0.002 0.000 0.253 59 G C 0.476 175.216 174.900 -0.266 0.000 0.979 59 G CA 0.350 45.343 45.100 -0.178 0.000 0.641 59 G HN 0.292 nan 8.290 nan 0.000 0.530 60 D N 0.109 120.309 120.400 -0.332 0.000 2.178 60 D HA 0.003 4.644 4.640 0.002 0.000 0.201 60 D C 1.489 177.606 176.300 -0.304 0.000 0.980 60 D CA 0.990 54.662 54.000 -0.548 0.000 0.842 60 D CB 0.298 40.878 40.800 -0.367 0.000 0.948 60 D HN 0.597 nan 8.370 nan 0.000 0.472 61 I N 0.601 121.063 120.570 -0.181 0.000 2.525 61 I HA 0.285 4.456 4.170 0.002 0.000 0.301 61 I C -0.064 176.007 176.117 -0.076 0.000 0.992 61 I CA -0.684 60.566 61.300 -0.083 0.000 1.162 61 I CB 2.338 40.294 38.000 -0.072 0.000 1.332 61 I HN -0.325 nan 8.210 nan 0.000 0.458 62 I N 6.654 127.210 120.570 -0.024 0.000 2.502 62 I HA 0.243 4.414 4.170 0.002 0.000 0.276 62 I C -1.879 174.249 176.117 0.019 0.000 1.057 62 I CA -1.481 59.809 61.300 -0.015 0.000 1.163 62 I CB 1.204 39.199 38.000 -0.010 0.000 1.288 62 I HN 0.324 nan 8.210 nan 0.000 0.479 63 P HA -0.198 nan 4.420 nan 0.000 0.217 63 P C 0.596 177.926 177.300 0.050 0.000 1.151 63 P CA 1.608 64.739 63.100 0.052 0.000 0.849 63 P CB 0.159 31.883 31.700 0.040 0.000 0.787 64 D N -0.609 119.811 120.400 0.032 0.000 2.183 64 D HA 0.024 4.665 4.640 0.002 0.000 0.203 64 D C 0.967 177.288 176.300 0.036 0.000 0.969 64 D CA 0.538 54.557 54.000 0.031 0.000 0.842 64 D CB -0.728 40.084 40.800 0.019 0.000 0.957 64 D HN 0.144 nan 8.370 nan 0.000 0.484 65 A N 0.463 123.305 122.820 0.036 0.000 2.520 65 A HA 0.175 4.496 4.320 0.002 0.000 0.235 65 A C 0.312 177.930 177.584 0.056 0.000 1.065 65 A CA 0.229 52.292 52.037 0.043 0.000 0.764 65 A CB 0.328 19.354 19.000 0.043 0.000 1.002 65 A HN -0.022 nan 8.150 nan 0.000 0.502 66 Q N 0.349 120.186 119.800 0.061 0.000 2.421 66 Q HA 0.443 4.785 4.340 0.002 0.000 0.280 66 Q C -2.776 173.288 176.000 0.106 0.000 1.085 66 Q CA -1.932 53.916 55.803 0.075 0.000 0.807 66 Q CB 1.488 30.267 28.738 0.068 0.000 1.405 66 Q HN 0.439 nan 8.270 nan 0.000 0.419 67 P HA 0.071 nan 4.420 nan 0.000 0.265 67 P C -0.759 176.738 177.300 0.328 0.000 1.193 67 P CA 0.331 63.586 63.100 0.259 0.000 0.765 67 P CB 0.513 32.350 31.700 0.228 0.000 0.823 68 K N 2.947 123.496 120.400 0.247 0.000 2.471 68 K HA 0.338 4.659 4.320 0.002 0.000 0.252 68 K C -0.391 175.981 176.600 -0.380 0.000 0.938 68 K CA -0.914 55.347 56.287 -0.043 0.000 0.796 68 K CB 1.543 34.015 32.500 -0.047 0.000 1.161 68 K HN 0.278 nan 8.250 nan 0.000 0.425 69 R N 4.240 124.095 120.500 -1.076 0.000 2.594 69 R HA 0.155 4.496 4.340 0.002 0.000 0.272 69 R C 0.558 176.465 176.300 -0.654 0.000 1.074 69 R CA -0.169 55.020 56.100 -1.518 0.000 1.105 69 R CB 0.511 29.789 30.300 -1.703 0.000 1.008 69 R HN 0.616 nan 8.270 nan 0.000 0.472 70 I N 0.925 121.202 120.570 -0.488 0.000 3.443 70 I HA 0.136 4.307 4.170 0.002 0.000 0.277 70 I C 0.324 176.331 176.117 -0.183 0.000 1.169 70 I CA 0.749 61.905 61.300 -0.240 0.000 1.419 70 I CB 0.000 37.922 38.000 -0.131 0.000 1.331 70 I HN 0.545 nan 8.210 nan 0.000 0.458 71 T N 0.444 114.899 114.554 -0.165 0.000 2.916 71 T HA 0.376 4.727 4.350 0.002 0.000 0.305 71 T C -0.576 174.084 174.700 -0.067 0.000 1.119 71 T CA -0.464 61.579 62.100 -0.095 0.000 1.008 71 T CB 2.793 71.632 68.868 -0.049 0.000 1.129 71 T HN 0.005 nan 8.240 nan 0.000 0.480 72 S N 1.999 117.672 115.700 -0.044 0.000 2.774 72 S HA 0.454 4.925 4.470 0.002 0.000 0.297 72 S C 0.105 174.696 174.600 -0.014 0.000 1.143 72 S CA -0.723 57.470 58.200 -0.012 0.000 1.090 72 S CB -0.029 63.168 63.200 -0.005 0.000 1.019 72 S HN 0.636 nan 8.310 nan 0.000 0.482 73 L N 4.785 125.998 121.223 -0.017 0.000 2.728 73 L HA 0.391 4.732 4.340 0.002 0.000 0.235 73 L C 1.609 178.439 176.870 -0.067 0.000 1.197 73 L CA 0.317 55.140 54.840 -0.029 0.000 0.992 73 L CB -0.620 41.426 42.059 -0.022 0.000 1.263 73 L HN 1.033 nan 8.230 nan 0.000 0.484 74 G N 0.598 109.345 108.800 -0.089 0.000 4.045 74 G HA2 -0.346 3.615 3.960 0.002 0.000 0.261 74 G HA3 -0.346 3.615 3.960 0.002 0.000 0.261 74 G C 0.842 175.445 174.900 -0.496 0.000 1.772 74 G CA 0.205 45.168 45.100 -0.229 0.000 1.264 74 G HN 0.238 nan 8.290 nan 0.000 0.609 75 A N 0.245 122.735 122.820 -0.549 0.000 2.169 75 A HA 0.677 4.998 4.320 0.002 0.000 0.212 75 A C 1.109 178.617 177.584 -0.128 0.000 1.153 75 A CA 1.600 53.385 52.037 -0.421 0.000 0.756 75 A CB -0.055 18.797 19.000 -0.247 0.000 0.813 75 A HN 1.433 nan 8.150 nan 0.000 0.471 76 I N -0.353 120.167 120.570 -0.083 0.000 2.608 76 I HA 0.464 4.636 4.170 0.002 0.000 0.295 76 I C -1.462 174.679 176.117 0.040 0.000 1.049 76 I CA -0.649 60.650 61.300 -0.002 0.000 1.063 76 I CB 1.926 39.928 38.000 0.003 0.000 1.248 76 I HN 0.150 nan 8.210 nan 0.000 0.424 77 E N 5.947 126.217 120.200 0.117 0.000 2.293 77 E HA 0.286 4.637 4.350 0.002 0.000 0.270 77 E C -1.620 175.144 176.600 0.274 0.000 0.879 77 E CA -0.809 55.709 56.400 0.198 0.000 0.756 77 E CB 2.518 32.449 29.700 0.386 0.000 1.208 77 E HN 0.502 nan 8.360 nan 0.000 0.428 78 Q N 2.381 122.278 119.800 0.161 0.000 2.290 78 Q HA 0.326 4.667 4.340 0.002 0.000 0.259 78 Q C -1.652 174.427 176.000 0.133 0.000 0.941 78 Q CA -0.535 55.360 55.803 0.153 0.000 0.912 78 Q CB 0.867 29.631 28.738 0.044 0.000 1.244 78 Q HN 0.403 nan 8.270 nan 0.000 0.441 79 W N 1.880 123.178 121.300 -0.003 0.000 2.864 79 W HA 0.332 4.992 4.660 0.001 0.000 0.343 79 W C -0.788 175.732 176.519 0.003 0.000 1.109 79 W CA -0.617 56.726 57.345 -0.003 0.000 1.192 79 W CB 1.621 31.076 29.460 -0.009 0.000 1.426 79 W HN 0.500 nan 8.180 nan 0.000 0.529 80 D N 1.110 121.633 120.400 0.205 0.000 2.414 80 D HA 0.405 5.046 4.640 0.002 0.000 0.232 80 D C 0.756 177.153 176.300 0.161 0.000 1.070 80 D CA -0.197 53.882 54.000 0.132 0.000 0.839 80 D CB 1.795 42.627 40.800 0.053 0.000 1.079 80 D HN 0.442 nan 8.370 nan 0.000 0.521 81 A N 3.751 126.658 122.820 0.145 0.000 2.121 81 A HA -0.119 4.202 4.320 0.002 0.000 0.218 81 A C 1.062 178.708 177.584 0.103 0.000 1.154 81 A CA 0.815 52.928 52.037 0.127 0.000 0.679 81 A CB -0.479 18.587 19.000 0.110 0.000 0.795 81 A HN 0.788 nan 8.150 nan 0.000 0.458 82 Q N -1.456 118.398 119.800 0.089 0.000 2.457 82 Q HA -0.260 4.081 4.340 0.002 0.000 0.283 82 Q C -0.393 175.647 176.000 0.066 0.000 1.234 82 Q CA 0.492 56.336 55.803 0.069 0.000 0.877 82 Q CB -1.280 27.493 28.738 0.058 0.000 1.250 82 Q HN 0.701 nan 8.270 nan 0.000 0.481 83 R N -2.045 118.504 120.500 0.083 0.000 3.651 83 R HA -0.157 4.184 4.340 0.002 0.000 0.292 83 R C 0.320 176.664 176.300 0.073 0.000 1.161 83 R CA 1.268 57.416 56.100 0.080 0.000 0.787 83 R CB -2.742 27.584 30.300 0.042 0.000 1.249 83 R HN 0.721 nan 8.270 nan 0.000 0.476 84 S N -0.497 115.257 115.700 0.089 0.000 2.661 84 S HA 0.538 5.009 4.470 0.002 0.000 0.265 84 S C 1.071 175.753 174.600 0.136 0.000 1.225 84 S CA -0.930 57.327 58.200 0.095 0.000 0.986 84 S CB 1.354 64.607 63.200 0.087 0.000 1.008 84 S HN 0.250 nan 8.310 nan 0.000 0.565 85 I N 1.866 122.533 120.570 0.161 0.000 2.683 85 I HA 0.085 4.256 4.170 0.002 0.000 0.286 85 I C 1.879 178.122 176.117 0.209 0.000 1.175 85 I CA 0.175 61.624 61.300 0.248 0.000 1.429 85 I CB -0.022 38.141 38.000 0.271 0.000 1.371 85 I HN 0.988 nan 8.210 nan 0.000 0.569 86 G N 5.526 114.490 108.800 0.273 0.000 2.552 86 G HA2 -0.322 3.639 3.960 0.002 0.000 0.216 86 G HA3 -0.322 3.639 3.960 0.002 0.000 0.216 86 G C 1.304 176.310 174.900 0.177 0.000 1.240 86 G CA 1.188 46.435 45.100 0.244 0.000 0.796 86 G HN 0.799 nan 8.290 nan 0.000 0.568 87 N N 1.189 119.967 118.700 0.131 0.000 2.069 87 N HA -0.092 4.649 4.740 0.002 0.000 0.191 87 N C 2.179 177.713 175.510 0.040 0.000 1.031 87 N CA 1.578 54.693 53.050 0.108 0.000 0.852 87 N CB -0.930 37.511 38.487 -0.077 0.000 1.018 87 N HN 0.413 nan 8.380 nan 0.000 0.423 88 L N -0.102 121.137 121.223 0.025 0.000 2.012 88 L HA -0.153 4.188 4.340 0.002 0.000 0.210 88 L C 2.330 179.163 176.870 -0.063 0.000 1.073 88 L CA 1.809 56.651 54.840 0.003 0.000 0.748 88 L CB -0.920 41.165 42.059 0.043 0.000 0.891 88 L HN 0.277 nan 8.230 nan 0.000 0.431 89 T N -0.427 114.094 114.554 -0.054 0.000 2.777 89 T HA -0.134 4.217 4.350 0.002 0.000 0.266 89 T C 1.960 176.469 174.700 -0.317 0.000 1.040 89 T CA 1.218 63.242 62.100 -0.126 0.000 1.141 89 T CB -0.187 68.660 68.868 -0.035 0.000 0.868 89 T HN 0.450 nan 8.240 nan 0.000 0.444 90 A N 1.634 124.247 122.820 -0.345 0.000 1.908 90 A HA -0.142 4.179 4.320 0.002 0.000 0.218 90 A C 2.208 179.193 177.584 -0.998 0.000 1.181 90 A CA 1.995 53.577 52.037 -0.759 0.000 0.627 90 A CB -0.548 17.956 19.000 -0.826 0.000 0.818 90 A HN 0.485 nan 8.150 nan 0.000 0.445 91 K N 0.189 120.263 120.400 -0.544 0.000 2.063 91 K HA -0.147 4.174 4.320 0.002 0.000 0.208 91 K C 0.668 177.071 176.600 -0.330 0.000 1.048 91 K CA 1.219 57.361 56.287 -0.242 0.000 0.928 91 K CB -0.165 32.315 32.500 -0.034 0.000 0.713 91 K HN 0.512 nan 8.250 nan 0.000 0.442 96 R N 1.977 122.284 120.500 -0.322 0.000 2.090 96 R HA 0.198 4.539 4.340 0.002 0.000 0.228 96 R C 1.859 178.042 176.300 -0.195 0.000 1.110 96 R CA 2.172 58.108 56.100 -0.274 0.000 0.973 96 R CB -0.567 29.457 30.300 -0.460 0.000 0.869 96 R HN 0.091 nan 8.270 nan 0.000 0.440 97 A N 0.277 122.968 122.820 -0.215 0.000 1.969 97 A HA -0.026 4.295 4.320 0.002 0.000 0.218 97 A C 2.199 179.696 177.584 -0.144 0.000 1.169 97 A CA 1.312 53.275 52.037 -0.122 0.000 0.635 97 A CB -0.492 18.464 19.000 -0.074 0.000 0.810 97 A HN 0.365 nan 8.150 nan 0.000 0.445 98 I N -0.414 120.009 120.570 -0.245 0.000 2.252 98 I HA -0.239 3.932 4.170 0.002 0.000 0.245 98 I C 2.382 178.294 176.117 -0.341 0.000 1.102 98 I CA 1.472 62.503 61.300 -0.450 0.000 1.385 98 I CB -0.417 37.254 38.000 -0.548 0.000 1.064 98 I HN 0.420 nan 8.210 nan 0.000 0.414 99 E N 0.776 120.859 120.200 -0.194 0.000 2.153 99 E HA -0.183 4.168 4.350 0.002 0.000 0.194 99 E C 2.294 178.890 176.600 -0.008 0.000 0.988 99 E CA 1.045 57.391 56.400 -0.089 0.000 0.811 99 E CB -0.054 29.611 29.700 -0.058 0.000 0.746 99 E HN 0.492 nan 8.360 nan 0.000 0.466 100 L N 0.399 121.633 121.223 0.019 0.000 2.072 100 L HA -0.084 4.257 4.340 0.002 0.000 0.205 100 L C 2.573 179.555 176.870 0.187 0.000 1.079 100 L CA 0.834 55.761 54.840 0.145 0.000 0.752 100 L CB -0.406 41.721 42.059 0.114 0.000 0.906 100 L HN 0.132 nan 8.230 nan 0.000 0.436 101 A N 0.150 123.029 122.820 0.098 0.000 1.969 101 A HA -0.081 4.240 4.320 0.002 0.000 0.218 101 A C 2.454 180.165 177.584 0.212 0.000 1.169 101 A CA 1.419 53.553 52.037 0.163 0.000 0.635 101 A CB -0.540 18.559 19.000 0.166 0.000 0.810 101 A HN 0.377 nan 8.150 nan 0.000 0.445 102 A N -0.748 122.175 122.820 0.171 0.000 2.121 102 A HA -0.085 4.236 4.320 0.002 0.000 0.218 102 A C 1.558 179.180 177.584 0.064 0.000 1.154 102 A CA 1.676 53.827 52.037 0.190 0.000 0.679 102 A CB -0.211 18.876 19.000 0.145 0.000 0.795 102 A HN 0.475 nan 8.150 nan 0.000 0.458 103 D N -2.321 118.076 120.400 -0.005 0.000 2.470 103 D HA 0.058 4.699 4.640 0.002 0.000 0.238 103 D C 1.017 177.133 176.300 -0.306 0.000 1.054 103 D CA 0.535 54.424 54.000 -0.186 0.000 0.896 103 D CB -0.096 40.516 40.800 -0.312 0.000 1.118 103 D HN 0.576 nan 8.370 nan 0.000 0.497 104 H N -0.598 118.503 119.070 0.053 0.000 2.652 104 H HA 0.299 4.856 4.556 0.002 0.000 0.274 104 H C 1.533 176.893 175.328 0.053 0.000 1.021 104 H CA 0.829 56.905 56.048 0.047 0.000 1.187 104 H CB 1.940 31.729 29.762 0.045 0.000 1.505 104 H HN 0.219 nan 8.280 nan 0.000 0.530 105 G N 1.801 110.691 108.800 0.150 0.000 2.454 105 G HA2 -0.277 3.685 3.960 0.002 0.000 0.225 105 G HA3 -0.277 3.685 3.960 0.002 0.000 0.225 105 G C 0.302 175.289 174.900 0.145 0.000 1.138 105 G CA 0.258 45.431 45.100 0.122 0.000 0.667 105 G HN 0.415 nan 8.290 nan 0.000 0.512 106 I N 0.895 121.558 120.570 0.154 0.000 2.619 106 I HA 0.685 4.856 4.170 0.002 0.000 0.292 106 I C -0.072 176.116 176.117 0.118 0.000 1.100 106 I CA -0.320 61.058 61.300 0.130 0.000 1.043 106 I CB 1.830 39.889 38.000 0.099 0.000 1.239 106 I HN 0.485 nan 8.210 nan 0.000 0.420 107 G N 7.215 116.072 108.800 0.094 0.000 2.524 107 G HA2 0.687 4.648 3.960 0.002 0.000 0.310 107 G HA3 0.687 4.648 3.960 0.002 0.000 0.310 107 G C -2.168 172.756 174.900 0.039 0.000 1.279 107 G CA -0.607 44.530 45.100 0.061 0.000 0.974 107 G HN 0.649 nan 8.290 nan 0.000 0.484 108 L N 1.707 122.945 121.223 0.026 0.000 2.455 108 L HA 0.746 5.087 4.340 0.002 0.000 0.264 108 L C -1.328 175.558 176.870 0.027 0.000 0.968 108 L CA -0.887 53.965 54.840 0.018 0.000 0.827 108 L CB 2.295 44.361 42.059 0.013 0.000 1.317 108 L HN 0.336 nan 8.230 nan 0.000 0.407 109 V N 4.010 123.943 119.914 0.032 0.000 2.483 109 V HA 0.689 4.810 4.120 0.002 0.000 0.297 109 V C 0.021 176.163 176.094 0.080 0.000 1.027 109 V CA -0.429 61.906 62.300 0.058 0.000 0.855 109 V CB 1.614 33.398 31.823 -0.065 0.000 0.995 109 V HN 0.830 nan 8.190 nan 0.000 0.424 110 A N 5.490 128.365 122.820 0.091 0.000 2.276 110 A HA 0.874 5.195 4.320 0.002 0.000 0.316 110 A C -1.051 176.606 177.584 0.122 0.000 1.229 110 A CA -0.408 51.650 52.037 0.034 0.000 0.851 110 A CB 0.968 19.979 19.000 0.018 0.000 1.165 110 A HN 0.794 nan 8.150 nan 0.000 0.513 111 L N 3.334 124.609 121.223 0.087 0.000 2.362 111 L HA 0.747 5.088 4.340 0.002 0.000 0.275 111 L C 0.117 177.026 176.870 0.065 0.000 0.998 111 L CA -0.330 54.593 54.840 0.139 0.000 0.820 111 L CB 1.598 43.779 42.059 0.203 0.000 1.270 111 L HN 0.895 nan 8.230 nan 0.000 0.415 112 R N 2.057 122.605 120.500 0.080 0.000 2.902 112 R HA 0.625 4.966 4.340 0.002 0.000 0.258 112 R C -0.395 175.942 176.300 0.061 0.000 1.071 112 R CA -0.694 55.434 56.100 0.046 0.000 1.024 112 R CB 0.669 30.992 30.300 0.039 0.000 1.184 112 R HN 0.626 nan 8.270 nan 0.000 0.492 113 N N -1.510 117.221 118.700 0.051 0.000 2.721 113 N HA -0.218 4.523 4.740 0.002 0.000 0.249 113 N C -0.835 174.733 175.510 0.095 0.000 1.072 113 N CA 1.259 54.356 53.050 0.078 0.000 0.710 113 N CB -1.368 37.167 38.487 0.082 0.000 0.993 113 N HN 0.768 nan 8.380 nan 0.000 0.547 114 A N -0.117 122.748 122.820 0.075 0.000 2.242 114 A HA 0.640 4.961 4.320 0.002 0.000 0.304 114 A C 0.612 178.265 177.584 0.115 0.000 1.100 114 A CA -0.396 51.695 52.037 0.089 0.000 0.860 114 A CB 0.923 19.962 19.000 0.065 0.000 1.168 114 A HN 0.221 nan 8.150 nan 0.000 0.503 115 N N -0.118 118.673 118.700 0.151 0.000 2.404 115 N HA 0.186 4.927 4.740 0.002 0.000 0.297 115 N C -0.697 174.951 175.510 0.229 0.000 1.163 115 N CA -0.455 52.724 53.050 0.215 0.000 0.864 115 N CB 0.799 39.440 38.487 0.256 0.000 1.247 115 N HN 0.748 nan 8.380 nan 0.000 0.510 116 H N 1.439 120.619 119.070 0.183 0.000 3.195 116 H HA -0.109 4.448 4.556 0.002 0.000 0.302 116 H C -0.111 175.402 175.328 0.309 0.000 0.950 116 H CA 0.663 56.826 56.048 0.191 0.000 1.398 116 H CB 0.304 30.215 29.762 0.249 0.000 1.377 116 H HN 0.446 nan 8.280 nan 0.000 0.572 120 G N 1.575 109.877 108.800 -0.831 0.000 2.475 120 G HA2 -0.277 3.684 3.960 0.002 0.000 0.220 120 G HA3 -0.277 3.684 3.960 0.002 0.000 0.220 120 G C 1.192 175.599 174.900 -0.822 0.000 1.125 120 G CA 1.148 45.473 45.100 -1.291 0.000 0.755 120 G HN 0.660 nan 8.290 nan 0.000 0.565 121 G N 0.518 108.989 108.800 -0.548 0.000 2.448 121 G HA2 -0.126 3.835 3.960 0.002 0.000 0.219 121 G HA3 -0.126 3.835 3.960 0.002 0.000 0.219 121 G C 2.053 176.652 174.900 -0.502 0.000 1.127 121 G CA 1.309 46.164 45.100 -0.409 0.000 0.766 121 G HN 0.427 nan 8.290 nan 0.000 0.552 122 S N 0.294 115.506 115.700 -0.814 0.000 2.387 122 S HA -0.161 4.310 4.470 0.002 0.000 0.230 122 S C 2.022 176.249 174.600 -0.622 0.000 1.035 122 S CA 1.532 59.247 58.200 -0.808 0.000 1.014 122 S CB -0.391 62.161 63.200 -1.080 0.000 0.836 122 S HN 0.580 nan 8.310 nan 0.000 0.466 123 Y N 1.170 121.339 120.300 -0.220 0.000 2.365 123 Y HA 0.234 4.785 4.550 0.002 0.000 0.293 123 Y C 2.652 178.526 175.900 -0.043 0.000 1.119 123 Y CA 0.018 58.042 58.100 -0.126 0.000 1.203 123 Y CB -1.295 37.094 38.460 -0.119 0.000 1.026 123 Y HN 0.279 nan 8.280 nan 0.000 0.549 124 G N -0.197 108.608 108.800 0.008 0.000 2.421 124 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 124 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 124 G C 1.522 176.463 174.900 0.070 0.000 1.143 124 G CA 0.375 45.510 45.100 0.058 0.000 0.784 124 G HN 0.515 nan 8.290 nan 0.000 0.541 125 W N 2.107 123.315 121.300 -0.154 0.000 2.407 125 W HA -0.118 4.543 4.660 0.001 0.000 0.305 125 W C 2.680 179.141 176.519 -0.096 0.000 1.196 125 W CA 1.631 58.891 57.345 -0.143 0.000 1.311 125 W CB -0.149 29.167 29.460 -0.240 0.000 1.135 125 W HN 0.525 nan 8.180 nan 0.000 0.514 126 Q N 0.296 120.169 119.800 0.121 0.000 2.226 126 Q HA -0.116 4.225 4.340 0.002 0.000 0.204 126 Q C 2.148 178.131 176.000 -0.028 0.000 0.975 126 Q CA 1.820 57.650 55.803 0.045 0.000 0.866 126 Q CB -0.883 27.887 28.738 0.054 0.000 0.915 126 Q HN 0.087 nan 8.270 nan 0.000 0.440 127 A N 1.936 124.747 122.820 -0.015 0.000 1.841 127 A HA 0.040 4.361 4.320 0.002 0.000 0.214 127 A C 2.517 180.103 177.584 0.003 0.000 1.195 127 A CA 1.603 53.640 52.037 -0.000 0.000 0.611 127 A CB -1.212 17.810 19.000 0.036 0.000 0.835 127 A HN 0.539 nan 8.150 nan 0.000 0.443 128 A N -0.419 122.351 122.820 -0.084 0.000 1.986 128 A HA -0.227 4.094 4.320 0.002 0.000 0.220 128 A C 1.872 179.319 177.584 -0.228 0.000 1.171 128 A CA 1.853 53.794 52.037 -0.161 0.000 0.640 128 A CB -0.624 18.213 19.000 -0.271 0.000 0.811 128 A HN 0.659 nan 8.150 nan 0.000 0.451 129 E N -0.638 119.380 120.200 -0.304 0.000 2.333 129 E HA -0.122 4.229 4.350 0.002 0.000 0.198 129 E C 1.091 177.633 176.600 -0.097 0.000 1.007 129 E CA 0.909 57.155 56.400 -0.257 0.000 0.845 129 E CB -0.016 29.554 29.700 -0.218 0.000 0.766 129 E HN 0.581 nan 8.360 nan 0.000 0.507 130 K N -1.104 119.288 120.400 -0.013 0.000 2.399 130 K HA 0.148 4.469 4.320 0.002 0.000 0.204 130 K C 0.666 177.353 176.600 0.146 0.000 1.023 130 K CA 0.405 56.750 56.287 0.097 0.000 1.127 130 K CB 1.312 33.902 32.500 0.150 0.000 0.856 130 K HN 0.167 nan 8.250 nan 0.000 0.514 131 G N 0.837 109.648 108.800 0.017 0.000 2.176 131 G HA2 -0.285 3.676 3.960 0.002 0.000 0.253 131 G HA3 -0.285 3.676 3.960 0.002 0.000 0.253 131 G C -0.310 174.488 174.900 -0.171 0.000 0.979 131 G CA 0.009 45.049 45.100 -0.099 0.000 0.641 131 G HN 0.233 nan 8.290 nan 0.000 0.530 132 Y N -0.142 120.124 120.300 -0.057 0.000 2.419 132 Y HA 0.689 5.241 4.550 0.002 0.000 0.328 132 Y C 1.198 177.078 175.900 -0.033 0.000 1.162 132 Y CA -1.217 56.862 58.100 -0.034 0.000 1.174 132 Y CB 0.915 39.362 38.460 -0.022 0.000 1.228 132 Y HN 0.093 nan 8.280 nan 0.000 0.473 133 I N 2.004 122.656 120.570 0.137 0.000 2.416 133 I HA 0.299 4.470 4.170 0.002 0.000 0.288 133 I C 0.623 176.808 176.117 0.114 0.000 1.051 133 I CA 0.034 61.387 61.300 0.089 0.000 1.375 133 I CB 0.499 38.542 38.000 0.071 0.000 1.407 133 I HN 0.740 nan 8.210 nan 0.000 0.516 134 G N 7.508 116.362 108.800 0.089 0.000 2.416 134 G HA2 0.748 4.709 3.960 0.002 0.000 0.324 134 G HA3 0.748 4.709 3.960 0.002 0.000 0.324 134 G C -0.826 174.145 174.900 0.118 0.000 1.194 134 G CA -0.367 44.793 45.100 0.099 0.000 0.922 134 G HN 0.506 nan 8.290 nan 0.000 0.467 135 I N 1.603 122.259 120.570 0.142 0.000 2.571 135 I HA 0.428 4.599 4.170 0.002 0.000 0.289 135 I C -0.178 176.057 176.117 0.195 0.000 1.115 135 I CA -0.649 60.765 61.300 0.190 0.000 1.045 135 I CB 2.200 40.332 38.000 0.220 0.000 1.238 135 I HN 0.777 nan 8.210 nan 0.000 0.424 136 C N 3.100 122.552 119.300 0.253 0.000 3.288 136 C HA 0.937 5.398 4.460 0.002 0.000 0.318 136 C C -1.633 173.643 174.990 0.477 0.000 1.356 136 C CA -0.788 58.327 59.018 0.162 0.000 1.359 136 C CB 1.090 28.896 27.740 0.110 0.000 1.688 136 C HN 1.057 nan 8.230 nan 0.000 0.467 137 W N -0.124 121.275 121.300 0.165 0.000 2.982 137 W HA 0.763 5.425 4.660 0.003 0.000 0.344 137 W C -1.181 175.109 176.519 -0.382 0.000 1.215 137 W CA -0.247 57.153 57.345 0.092 0.000 1.182 137 W CB 0.512 29.972 29.460 0.000 0.000 1.437 137 W HN 1.069 nan 8.180 nan 0.000 0.570 138 T N 0.921 115.317 114.554 -0.264 0.000 2.816 138 T HA 0.529 4.880 4.350 0.002 0.000 0.299 138 T C -1.146 173.420 174.700 -0.224 0.000 1.230 138 T CA -0.553 61.196 62.100 -0.586 0.000 1.007 138 T CB 1.015 69.054 68.868 -1.381 0.000 1.289 138 T HN 0.844 nan 8.240 nan 0.000 0.508 139 N N 0.652 119.225 118.700 -0.212 0.000 2.530 139 N HA 0.833 5.574 4.740 0.002 0.000 0.283 139 N C -0.576 174.854 175.510 -0.132 0.000 1.238 139 N CA -0.422 52.567 53.050 -0.101 0.000 0.971 139 N CB 1.389 39.847 38.487 -0.049 0.000 1.195 139 N HN 0.820 nan 8.380 nan 0.000 0.583 140 S N -1.980 113.686 115.700 -0.057 0.000 2.757 140 S HA 0.539 5.010 4.470 0.002 0.000 0.285 140 S C -0.336 174.266 174.600 0.003 0.000 1.196 140 S CA -1.108 57.078 58.200 -0.023 0.000 0.856 140 S CB -0.304 62.911 63.200 0.025 0.000 1.212 140 S HN 0.768 nan 8.310 nan 0.000 0.516 141 I N -0.314 120.272 120.570 0.028 0.000 2.945 141 I HA 0.697 4.869 4.170 0.002 0.000 0.292 141 I C 0.506 176.649 176.117 0.044 0.000 1.093 141 I CA -0.944 60.368 61.300 0.019 0.000 1.336 141 I CB 0.282 38.295 38.000 0.021 0.000 1.435 141 I HN 0.803 nan 8.210 nan 0.000 0.593 142 A N 5.183 128.024 122.820 0.035 0.000 2.473 142 A HA 0.498 4.820 4.320 0.002 0.000 0.282 142 A C 0.140 177.772 177.584 0.079 0.000 1.163 142 A CA -0.124 51.946 52.037 0.054 0.000 0.827 142 A CB -0.722 18.301 19.000 0.038 0.000 1.098 142 A HN 0.846 nan 8.150 nan 0.000 0.515 146 P HA -0.044 nan 4.420 nan 0.000 0.270 146 P C 0.001 177.425 177.300 0.206 0.000 1.223 146 P CA -0.171 63.024 63.100 0.158 0.000 0.785 146 P CB 1.100 32.868 31.700 0.113 0.000 0.923 147 W N 1.701 123.076 121.300 0.126 0.000 2.417 147 W HA 0.186 4.847 4.660 0.002 0.000 0.332 147 W C 0.794 177.384 176.519 0.118 0.000 1.413 147 W CA 1.657 59.108 57.345 0.176 0.000 1.299 147 W CB -0.138 29.488 29.460 0.276 0.000 1.304 147 W HN 0.861 nan 8.180 nan 0.000 0.565 148 G N 3.075 111.419 108.800 -0.760 0.000 2.218 148 G HA2 -0.118 3.843 3.960 0.002 0.000 0.216 148 G HA3 -0.118 3.843 3.960 0.002 0.000 0.216 148 G C -0.194 174.489 174.900 -0.362 0.000 0.994 148 G CA 0.035 44.770 45.100 -0.608 0.000 0.637 148 G HN 1.054 nan 8.290 nan 0.000 0.505 149 A N -0.009 122.655 122.820 -0.259 0.000 2.288 149 A HA 0.880 5.201 4.320 0.002 0.000 0.328 149 A C 0.639 178.096 177.584 -0.213 0.000 1.123 149 A CA 0.332 52.261 52.037 -0.179 0.000 0.861 149 A CB 0.903 19.855 19.000 -0.080 0.000 1.272 149 A HN 1.010 nan 8.150 nan 0.000 0.490 150 K N 0.188 120.493 120.400 -0.159 0.000 2.972 150 K HA 0.416 4.737 4.320 0.002 0.000 0.209 150 K C -0.606 175.958 176.600 -0.061 0.000 1.128 150 K CA -0.092 56.105 56.287 -0.150 0.000 1.024 150 K CB 0.669 33.061 32.500 -0.180 0.000 0.754 150 K HN 0.590 nan 8.250 nan 0.000 0.454 151 E N 1.097 121.278 120.200 -0.032 0.000 2.291 151 E HA 0.228 4.579 4.350 0.002 0.000 0.276 151 E C -1.150 175.465 176.600 0.025 0.000 0.896 151 E CA -0.869 55.531 56.400 -0.000 0.000 0.774 151 E CB 1.734 31.428 29.700 -0.010 0.000 1.227 151 E HN 0.369 nan 8.360 nan 0.000 0.413 152 C N 4.346 123.675 119.300 0.049 0.000 2.648 152 C HA 0.229 4.690 4.460 0.002 0.000 0.406 152 C C 1.131 176.152 174.990 0.052 0.000 1.406 152 C CA -0.238 58.822 59.018 0.070 0.000 1.610 152 C CB -0.915 26.879 27.740 0.091 0.000 2.451 152 C HN 0.612 nan 8.230 nan 0.000 0.608 153 R N 1.861 122.394 120.500 0.055 0.000 2.539 153 R HA 0.289 4.630 4.340 0.002 0.000 0.342 153 R C -0.057 176.271 176.300 0.047 0.000 0.941 153 R CA 0.136 56.261 56.100 0.042 0.000 1.146 153 R CB 0.021 30.340 30.300 0.033 0.000 1.541 153 R HN 0.867 nan 8.270 nan 0.000 0.525 154 I N -2.918 117.690 120.570 0.063 0.000 2.785 154 I HA 0.800 4.971 4.170 0.002 0.000 0.302 154 I C 0.142 176.300 176.117 0.068 0.000 1.069 154 I CA -1.297 60.038 61.300 0.060 0.000 1.045 154 I CB 2.245 40.285 38.000 0.067 0.000 1.236 154 I HN -0.114 nan 8.210 nan 0.000 0.429 155 G N 1.238 110.070 108.800 0.053 0.000 2.522 155 G HA2 0.419 4.380 3.960 0.002 0.000 0.304 155 G HA3 0.419 4.380 3.960 0.002 0.000 0.304 155 G C 0.734 175.673 174.900 0.064 0.000 1.210 155 G CA 0.062 45.199 45.100 0.062 0.000 0.960 155 G HN 0.841 nan 8.290 nan 0.000 0.497 156 T N -2.065 112.538 114.554 0.081 0.000 3.035 156 T HA -0.064 4.287 4.350 0.002 0.000 0.268 156 T C 0.946 175.677 174.700 0.052 0.000 1.109 156 T CA 0.483 62.630 62.100 0.080 0.000 1.119 156 T CB -0.594 68.351 68.868 0.129 0.000 0.900 156 T HN 0.704 nan 8.240 nan 0.000 0.503 157 N N 2.748 121.468 118.700 0.033 0.000 2.837 157 N HA -0.110 4.631 4.740 0.002 0.000 0.293 157 N C -2.703 172.840 175.510 0.055 0.000 1.035 157 N CA -0.554 52.511 53.050 0.024 0.000 0.831 157 N CB -0.665 37.826 38.487 0.006 0.000 0.957 157 N HN 0.423 nan 8.380 nan 0.000 0.594 158 P HA 0.021 nan 4.420 nan 0.000 0.265 158 P C -0.406 177.034 177.300 0.233 0.000 1.193 158 P CA -0.173 63.027 63.100 0.168 0.000 0.765 158 P CB 0.614 32.460 31.700 0.242 0.000 0.823 159 L N 5.320 126.635 121.223 0.153 0.000 2.313 159 L HA 0.532 4.873 4.340 0.002 0.000 0.283 159 L C -1.063 175.910 176.870 0.173 0.000 1.013 159 L CA -0.452 54.489 54.840 0.168 0.000 0.816 159 L CB 0.844 42.909 42.059 0.010 0.000 1.236 159 L HN 0.154 nan 8.230 nan 0.000 0.419 160 I N 5.398 126.104 120.570 0.226 0.000 2.433 160 I HA 0.560 4.731 4.170 0.002 0.000 0.292 160 I C -0.782 175.426 176.117 0.152 0.000 1.001 160 I CA -0.417 60.975 61.300 0.154 0.000 1.119 160 I CB 2.137 40.199 38.000 0.104 0.000 1.289 160 I HN 0.256 nan 8.210 nan 0.000 0.438 161 V N 5.559 125.544 119.914 0.117 0.000 2.462 161 V HA 0.784 4.905 4.120 0.002 0.000 0.288 161 V C -0.303 175.850 176.094 0.097 0.000 1.020 161 V CA -0.646 61.719 62.300 0.107 0.000 0.857 161 V CB 1.405 33.279 31.823 0.086 0.000 1.013 161 V HN 0.810 nan 8.190 nan 0.000 0.431 162 A N 6.483 129.355 122.820 0.087 0.000 2.330 162 A HA 0.940 5.261 4.320 0.002 0.000 0.327 162 A C -0.810 176.794 177.584 0.034 0.000 1.155 162 A CA -0.530 51.548 52.037 0.067 0.000 0.803 162 A CB 0.986 20.019 19.000 0.055 0.000 1.208 162 A HN 0.585 nan 8.150 nan 0.000 0.477 163 I N 3.408 123.989 120.570 0.018 0.000 2.404 163 I HA 0.335 4.506 4.170 0.002 0.000 0.293 163 I C -2.046 174.039 176.117 -0.054 0.000 0.992 163 I CA -2.488 58.811 61.300 -0.001 0.000 1.149 163 I CB 1.632 39.646 38.000 0.022 0.000 1.315 163 I HN 0.421 nan 8.210 nan 0.000 0.446 164 P HA 0.009 nan 4.420 nan 0.000 0.262 164 P C 0.127 177.369 177.300 -0.096 0.000 1.647 164 P CA 0.135 63.169 63.100 -0.111 0.000 0.865 164 P CB -0.404 31.241 31.700 -0.092 0.000 1.834 165 S N -0.933 114.722 115.700 -0.076 0.000 2.713 165 S HA 0.503 4.974 4.470 0.002 0.000 0.277 165 S C 0.138 174.689 174.600 -0.081 0.000 1.168 165 S CA -0.408 57.764 58.200 -0.046 0.000 0.994 165 S CB 0.479 63.688 63.200 0.016 0.000 1.054 165 S HN 0.042 nan 8.310 nan 0.000 0.555 166 T N 3.029 117.546 114.554 -0.062 0.000 2.864 166 T HA 0.520 4.871 4.350 0.002 0.000 0.310 166 T C -2.234 172.406 174.700 -0.099 0.000 1.040 166 T CA -0.835 61.213 62.100 -0.086 0.000 0.977 166 T CB 0.968 69.799 68.868 -0.061 0.000 0.976 166 T HN 0.639 nan 8.240 nan 0.000 0.459 167 P HA 0.420 nan 4.420 nan 0.000 0.277 167 P C -0.049 177.118 177.300 -0.221 0.000 1.271 167 P CA -0.698 62.254 63.100 -0.248 0.000 0.795 167 P CB 1.008 32.504 31.700 -0.340 0.000 1.101 168 I N 0.443 120.898 120.570 -0.191 0.000 2.752 168 I HA -0.027 4.144 4.170 0.002 0.000 0.289 168 I C 1.079 177.251 176.117 0.091 0.000 1.197 168 I CA 0.870 62.062 61.300 -0.179 0.000 1.432 168 I CB 0.046 37.679 38.000 -0.611 0.000 1.359 168 I HN 0.357 nan 8.210 nan 0.000 0.571 179 S N 0.283 116.090 115.700 0.178 0.000 2.585 179 S HA 0.390 4.861 4.470 0.002 0.000 0.277 179 S C 0.499 175.162 174.600 0.106 0.000 1.241 179 S CA -0.520 57.754 58.200 0.124 0.000 1.041 179 S CB 0.819 64.145 63.200 0.210 0.000 0.987 179 S HN 0.628 nan 8.310 nan 0.000 0.512 180 Y N 2.449 122.834 120.300 0.142 0.000 2.193 180 Y HA -0.037 4.514 4.550 0.002 0.000 0.285 180 Y C 2.177 178.128 175.900 0.084 0.000 1.166 180 Y CA 1.303 59.464 58.100 0.103 0.000 1.181 180 Y CB -0.876 37.639 38.460 0.093 0.000 0.976 180 Y HN 0.933 nan 8.280 nan 0.000 0.520 184 E N 1.336 121.562 120.200 0.044 0.000 2.077 184 E HA -0.163 4.188 4.350 0.002 0.000 0.193 184 E C 1.841 178.452 176.600 0.018 0.000 0.989 184 E CA 2.024 58.447 56.400 0.038 0.000 0.800 184 E CB 0.196 29.931 29.700 0.059 0.000 0.746 184 E HN 0.274 nan 8.360 nan 0.000 0.452 185 V N 2.055 121.982 119.914 0.021 0.000 2.332 185 V HA -0.310 3.812 4.120 0.002 0.000 0.248 185 V C 2.182 178.270 176.094 -0.011 0.000 1.055 185 V CA 2.081 64.388 62.300 0.013 0.000 1.038 185 V CB -0.664 31.176 31.823 0.028 0.000 0.651 185 V HN 0.393 nan 8.190 nan 0.000 0.450 186 N N -0.283 118.394 118.700 -0.038 0.000 2.216 186 N HA -0.155 4.586 4.740 0.002 0.000 0.183 186 N C 2.067 177.549 175.510 -0.047 0.000 1.017 186 N CA 1.267 54.280 53.050 -0.063 0.000 0.861 186 N CB -0.150 38.257 38.487 -0.133 0.000 0.986 186 N HN 0.473 nan 8.380 nan 0.000 0.428 187 R N 1.358 121.837 120.500 -0.035 0.000 2.062 187 R HA 0.018 4.359 4.340 0.002 0.000 0.231 187 R C 2.194 178.487 176.300 -0.011 0.000 1.136 187 R CA 0.855 56.942 56.100 -0.021 0.000 0.948 187 R CB -0.249 30.047 30.300 -0.007 0.000 0.845 187 R HN 0.115 nan 8.270 nan 0.000 0.430 188 L N 0.308 121.528 121.223 -0.005 0.000 2.353 188 L HA -0.054 4.288 4.340 0.002 0.000 0.220 188 L C 2.000 178.866 176.870 -0.005 0.000 1.133 188 L CA 0.859 55.698 54.840 -0.001 0.000 0.798 188 L CB -0.203 41.859 42.059 0.005 0.000 0.922 188 L HN 0.324 nan 8.230 nan 0.000 0.445 189 A N -0.573 122.240 122.820 -0.011 0.000 2.308 189 A HA 0.380 4.701 4.320 0.002 0.000 0.217 189 A C 1.739 179.314 177.584 -0.015 0.000 1.216 189 A CA 0.476 52.506 52.037 -0.013 0.000 0.864 189 A CB -0.239 18.753 19.000 -0.015 0.000 0.902 189 A HN 0.421 nan 8.150 nan 0.000 0.499 190 G N 0.651 109.442 108.800 -0.015 0.000 2.233 190 G HA2 -0.339 3.622 3.960 0.002 0.000 0.270 190 G HA3 -0.339 3.622 3.960 0.002 0.000 0.270 190 G C 0.279 175.167 174.900 -0.020 0.000 1.011 190 G CA 0.883 45.974 45.100 -0.015 0.000 0.762 190 G HN 1.135 nan 8.290 nan 0.000 0.511 191 R N -1.462 119.021 120.500 -0.028 0.000 2.787 191 R HA 0.797 5.138 4.340 0.002 0.000 0.271 191 R C -0.149 176.120 176.300 -0.052 0.000 0.993 191 R CA -1.044 55.036 56.100 -0.034 0.000 0.993 191 R CB 1.072 31.353 30.300 -0.031 0.000 1.155 191 R HN 0.107 nan 8.270 nan 0.000 0.486 192 Q N 0.995 120.765 119.800 -0.051 0.000 2.249 192 Q HA 0.375 4.717 4.340 0.002 0.000 0.226 192 Q C -0.713 175.226 176.000 -0.103 0.000 0.983 192 Q CA -0.554 55.209 55.803 -0.068 0.000 0.930 192 Q CB 1.227 29.939 28.738 -0.043 0.000 1.193 192 Q HN 0.588 nan 8.270 nan 0.000 0.508 193 L N 3.692 124.823 121.223 -0.153 0.000 2.397 193 L HA 0.204 4.545 4.340 0.002 0.000 0.271 193 L C -1.316 175.523 176.870 -0.052 0.000 1.148 193 L CA -1.360 53.339 54.840 -0.235 0.000 0.825 193 L CB 0.497 42.293 42.059 -0.439 0.000 1.117 193 L HN 0.713 nan 8.230 nan 0.000 0.456 194 P HA -0.081 nan 4.420 nan 0.000 0.222 194 P C 0.028 177.400 177.300 0.120 0.000 1.147 194 P CA 1.006 64.164 63.100 0.097 0.000 0.790 194 P CB 0.171 31.950 31.700 0.132 0.000 0.780 195 V N -5.008 115.035 119.914 0.215 0.000 3.202 195 V HA 0.495 4.616 4.120 0.002 0.000 0.306 195 V C -0.998 175.210 176.094 0.189 0.000 1.283 195 V CA -1.339 61.053 62.300 0.154 0.000 1.065 195 V CB 1.254 33.127 31.823 0.084 0.000 1.079 195 V HN -0.339 nan 8.190 nan 0.000 0.448 196 D N 1.470 121.927 120.400 0.095 0.000 2.493 196 D HA 0.396 5.037 4.640 0.002 0.000 0.240 196 D C 0.811 177.182 176.300 0.118 0.000 1.142 196 D CA 1.357 55.388 54.000 0.051 0.000 0.872 196 D CB 1.469 42.271 40.800 0.003 0.000 1.173 196 D HN 1.100 nan 8.370 nan 0.000 0.467 197 G N 0.761 109.612 108.800 0.086 0.000 3.695 197 G HA2 0.513 4.474 3.960 0.002 0.000 0.277 197 G HA3 0.513 4.474 3.960 0.002 0.000 0.277 197 G C 0.527 175.450 174.900 0.038 0.000 1.001 197 G CA 0.290 45.495 45.100 0.174 0.000 0.837 197 G HN 0.789 nan 8.290 nan 0.000 0.492 198 G N -0.562 108.201 108.800 -0.062 0.000 2.356 198 G HA2 0.355 4.316 3.960 0.002 0.000 0.288 198 G HA3 0.355 4.316 3.960 0.002 0.000 0.288 198 G C -1.602 173.200 174.900 -0.163 0.000 1.302 198 G CA -1.048 44.029 45.100 -0.038 0.000 0.887 198 G HN 0.136 nan 8.290 nan 0.000 0.521 199 F N 1.403 121.407 119.950 0.090 0.000 2.470 199 F HA 0.565 5.093 4.527 0.002 0.000 0.329 199 F C 0.745 176.581 175.800 0.060 0.000 1.072 199 F CA -0.333 57.714 58.000 0.079 0.000 0.989 199 F CB 1.693 40.734 39.000 0.069 0.000 1.193 199 F HN 0.670 nan 8.300 nan 0.000 0.481 200 D N -0.520 120.019 120.400 0.232 0.000 2.478 200 D HA 0.078 4.719 4.640 0.002 0.000 0.274 200 D C 0.293 176.671 176.300 0.131 0.000 1.234 200 D CA -0.347 53.738 54.000 0.142 0.000 1.069 200 D CB 0.311 41.169 40.800 0.097 0.000 1.113 200 D HN 0.383 nan 8.370 nan 0.000 0.571 201 D N -1.123 119.329 120.400 0.087 0.000 2.371 201 D HA -0.055 4.586 4.640 0.002 0.000 0.221 201 D C 0.795 177.128 176.300 0.056 0.000 0.986 201 D CA 0.654 54.693 54.000 0.065 0.000 0.899 201 D CB 0.094 40.923 40.800 0.048 0.000 0.902 201 D HN 0.373 nan 8.370 nan 0.000 0.530 202 E N -0.564 119.678 120.200 0.070 0.000 2.472 202 E HA 0.232 4.583 4.350 0.002 0.000 0.196 202 E C 1.304 177.948 176.600 0.073 0.000 1.033 202 E CA 0.265 56.701 56.400 0.060 0.000 0.886 202 E CB 0.415 30.151 29.700 0.060 0.000 0.944 202 E HN 0.192 nan 8.360 nan 0.000 0.492 203 G N 0.972 109.838 108.800 0.110 0.000 2.132 203 G HA2 -0.228 3.733 3.960 0.002 0.000 0.228 203 G HA3 -0.228 3.733 3.960 0.002 0.000 0.228 203 G C -0.249 174.824 174.900 0.288 0.000 1.000 203 G CA -0.138 45.033 45.100 0.119 0.000 0.693 203 G HN 0.159 nan 8.290 nan 0.000 0.515 204 N N -0.125 118.758 118.700 0.305 0.000 2.319 204 N HA 0.543 5.284 4.740 0.002 0.000 0.305 204 N C 0.594 176.220 175.510 0.194 0.000 1.103 204 N CA -0.686 52.534 53.050 0.283 0.000 0.815 204 N CB 1.563 40.137 38.487 0.146 0.000 1.288 204 N HN 0.182 nan 8.380 nan 0.000 0.493 205 L N 0.748 121.981 121.223 0.017 0.000 2.543 205 L HA 0.057 4.398 4.340 0.002 0.000 0.285 205 L C 1.158 177.984 176.870 -0.073 0.000 1.236 205 L CA 0.812 55.513 54.840 -0.232 0.000 0.871 205 L CB 0.179 42.150 42.059 -0.148 0.000 1.121 205 L HN 0.524 nan 8.230 nan 0.000 0.501 206 T N 1.328 115.831 114.554 -0.086 0.000 2.843 206 T HA 0.352 4.703 4.350 0.002 0.000 0.302 206 T C 0.078 174.758 174.700 -0.033 0.000 1.232 206 T CA -0.742 61.342 62.100 -0.027 0.000 1.009 206 T CB 1.560 70.431 68.868 0.005 0.000 1.254 206 T HN 0.650 nan 8.240 nan 0.000 0.504 207 K N 0.626 121.010 120.400 -0.027 0.000 2.374 207 K HA 0.228 4.549 4.320 0.002 0.000 0.202 207 K C 0.106 176.663 176.600 -0.071 0.000 1.040 207 K CA -0.333 55.924 56.287 -0.049 0.000 1.085 207 K CB 0.611 33.093 32.500 -0.031 0.000 0.873 207 K HN 0.356 nan 8.250 nan 0.000 0.539 208 E N 2.282 122.456 120.200 -0.043 0.000 2.129 208 E HA 0.075 4.426 4.350 0.002 0.000 0.283 208 E C -2.184 174.392 176.600 -0.040 0.000 1.080 208 E CA -2.360 54.018 56.400 -0.036 0.000 0.867 208 E CB 1.253 30.947 29.700 -0.009 0.000 1.056 208 E HN -0.070 nan 8.360 nan 0.000 0.404 209 P HA -0.141 nan 4.420 nan 0.000 0.213 209 P C 1.184 178.484 177.300 0.000 0.000 1.170 209 P CA 1.704 64.769 63.100 -0.058 0.000 0.902 209 P CB 0.091 31.744 31.700 -0.078 0.000 0.789 210 G N 0.004 108.806 108.800 0.004 0.000 2.681 210 G HA2 -0.359 3.602 3.960 0.002 0.000 0.220 210 G HA3 -0.359 3.602 3.960 0.002 0.000 0.220 210 G C 1.780 176.705 174.900 0.042 0.000 1.210 210 G CA 1.439 46.554 45.100 0.024 0.000 0.783 210 G HN 0.337 nan 8.290 nan 0.000 0.609 211 V N 1.071 121.009 119.914 0.040 0.000 2.380 211 V HA -0.172 3.949 4.120 0.002 0.000 0.251 211 V C 2.793 178.936 176.094 0.081 0.000 1.063 211 V CA 2.178 64.511 62.300 0.055 0.000 1.055 211 V CB -0.303 31.551 31.823 0.052 0.000 0.657 211 V HN 0.492 nan 8.190 nan 0.000 0.455 212 I N -0.189 120.432 120.570 0.085 0.000 2.252 212 I HA -0.219 3.952 4.170 0.002 0.000 0.245 212 I C 2.483 178.715 176.117 0.192 0.000 1.102 212 I CA 1.926 63.302 61.300 0.126 0.000 1.385 212 I CB -0.522 37.529 38.000 0.085 0.000 1.064 212 I HN 0.373 nan 8.210 nan 0.000 0.414 213 E N 0.912 121.218 120.200 0.176 0.000 2.265 213 E HA -0.221 4.130 4.350 0.002 0.000 0.196 213 E C 2.030 178.703 176.600 0.122 0.000 0.996 213 E CA 1.020 57.548 56.400 0.212 0.000 0.832 213 E CB 0.025 29.812 29.700 0.145 0.000 0.756 213 E HN 0.509 nan 8.360 nan 0.000 0.491 214 K N 0.593 121.050 120.400 0.095 0.000 2.099 214 K HA -0.016 4.305 4.320 0.002 0.000 0.203 214 K C 1.821 178.462 176.600 0.067 0.000 1.047 214 K CA 1.214 57.538 56.287 0.061 0.000 0.963 214 K CB -0.101 32.428 32.500 0.049 0.000 0.759 214 K HN 0.198 nan 8.250 nan 0.000 0.451 215 N N 0.686 119.441 118.700 0.090 0.000 2.467 215 N HA -0.060 4.681 4.740 0.002 0.000 0.184 215 N C -0.176 175.404 175.510 0.117 0.000 1.106 215 N CA -0.023 53.080 53.050 0.089 0.000 0.892 215 N CB 0.201 38.743 38.487 0.091 0.000 0.969 215 N HN -0.096 nan 8.380 nan 0.000 0.454 216 R N 0.045 120.648 120.500 0.172 0.000 3.946 216 R HA -0.162 4.179 4.340 0.002 0.000 0.329 216 R C -0.638 175.819 176.300 0.260 0.000 1.209 216 R CA 0.559 56.815 56.100 0.260 0.000 0.909 216 R CB -2.511 27.882 30.300 0.155 0.000 1.355 216 R HN 0.574 nan 8.270 nan 0.000 0.539 217 R N 0.909 121.540 120.500 0.218 0.000 4.680 217 R HA 0.280 4.622 4.340 0.002 0.000 0.222 217 R C 0.779 177.242 176.300 0.273 0.000 1.803 217 R CA -0.290 55.948 56.100 0.230 0.000 1.560 217 R CB -0.089 30.349 30.300 0.230 0.000 1.412 217 R HN 0.204 nan 8.270 nan 0.000 0.815 218 I N 1.821 122.510 120.570 0.198 0.000 2.618 218 I HA -0.054 4.117 4.170 0.002 0.000 0.284 218 I C -0.004 176.194 176.117 0.135 0.000 1.146 218 I CA -0.342 61.002 61.300 0.073 0.000 1.425 218 I CB 0.467 38.342 38.000 -0.208 0.000 1.383 218 I HN 0.187 nan 8.210 nan 0.000 0.562 219 L N 10.501 131.788 121.223 0.107 0.000 2.410 219 L HA 0.408 4.749 4.340 0.002 0.000 0.273 219 L C -2.187 174.688 176.870 0.009 0.000 1.152 219 L CA -0.914 53.989 54.840 0.106 0.000 0.855 219 L CB 0.155 42.190 42.059 -0.041 0.000 1.129 219 L HN 0.468 nan 8.230 nan 0.000 0.463 223 Y N -1.395 118.548 120.300 -0.595 0.000 2.852 223 Y HA -0.422 4.129 4.550 0.002 0.000 0.469 223 Y C 2.268 177.742 175.900 -0.711 0.000 1.168 223 Y CA 2.273 59.886 58.100 -0.811 0.000 2.632 223 Y CB -1.510 36.089 38.460 -1.435 0.000 1.196 223 Y HN 0.516 nan 8.280 nan 0.000 0.624 224 W N 1.125 122.019 121.300 -0.677 0.000 2.519 224 W HA 0.188 4.849 4.660 0.002 0.000 0.266 224 W C 1.671 178.100 176.519 -0.150 0.000 1.253 224 W CA 1.044 58.133 57.345 -0.426 0.000 1.274 224 W CB -0.535 28.594 29.460 -0.551 0.000 1.114 224 W HN 0.130 nan 8.180 nan 0.000 0.596 225 K N 0.920 121.077 120.400 -0.405 0.000 2.001 225 K HA -0.025 4.296 4.320 0.002 0.000 0.208 225 K C 2.585 179.110 176.600 -0.125 0.000 1.048 225 K CA 1.635 57.805 56.287 -0.195 0.000 0.932 225 K CB -1.006 31.320 32.500 -0.289 0.000 0.715 225 K HN 0.334 nan 8.250 nan 0.000 0.437 226 G N 0.749 109.443 108.800 -0.176 0.000 2.432 226 G HA2 -0.273 3.688 3.960 0.002 0.000 0.219 226 G HA3 -0.273 3.688 3.960 0.002 0.000 0.219 226 G C 1.549 176.427 174.900 -0.037 0.000 1.135 226 G CA 1.078 46.108 45.100 -0.117 0.000 0.767 226 G HN 0.308 nan 8.290 nan 0.000 0.550 227 S N 0.333 116.046 115.700 0.023 0.000 2.345 227 S HA 0.153 4.624 4.470 0.002 0.000 0.220 227 S C 1.759 176.411 174.600 0.085 0.000 1.031 227 S CA 1.197 59.463 58.200 0.110 0.000 0.996 227 S CB -0.805 62.549 63.200 0.256 0.000 0.882 227 S HN 0.536 nan 8.310 nan 0.000 0.445 231 I N 3.298 123.863 120.570 -0.008 0.000 2.202 231 I HA -0.106 4.065 4.170 0.002 0.000 0.242 231 I C 2.426 178.537 176.117 -0.011 0.000 1.091 231 I CA 1.905 63.209 61.300 0.006 0.000 1.368 231 I CB -0.311 37.706 38.000 0.029 0.000 1.058 231 I HN 0.457 nan 8.210 nan 0.000 0.410 232 V N -1.092 118.801 119.914 -0.036 0.000 2.515 232 V HA -0.180 3.941 4.120 0.002 0.000 0.250 232 V C 2.214 178.262 176.094 -0.077 0.000 1.058 232 V CA 1.350 63.622 62.300 -0.046 0.000 1.064 232 V CB -0.924 30.862 31.823 -0.063 0.000 0.675 232 V HN 0.347 nan 8.190 nan 0.000 0.461 233 L N 0.455 121.577 121.223 -0.168 0.000 2.109 233 L HA 0.021 4.362 4.340 0.002 0.000 0.207 233 L C 1.660 178.567 176.870 0.062 0.000 1.086 233 L CA 1.349 56.023 54.840 -0.276 0.000 0.760 233 L CB -0.516 41.192 42.059 -0.585 0.000 0.910 233 L HN 0.460 nan 8.230 nan 0.000 0.437 237 A N 0.867 123.832 122.820 0.242 0.000 1.902 237 A HA -0.157 4.164 4.320 0.002 0.000 0.217 237 A C 2.123 179.721 177.584 0.023 0.000 1.181 237 A CA 2.866 54.947 52.037 0.074 0.000 0.623 237 A CB -0.896 18.147 19.000 0.072 0.000 0.818 237 A HN 0.450 nan 8.150 nan 0.000 0.443 238 T N 0.237 114.817 114.554 0.044 0.000 2.777 238 T HA -0.018 4.333 4.350 0.002 0.000 0.266 238 T C 1.825 176.541 174.700 0.025 0.000 1.040 238 T CA 1.363 63.477 62.100 0.023 0.000 1.141 238 T CB -0.312 68.570 68.868 0.024 0.000 0.868 238 T HN 0.357 nan 8.240 nan 0.000 0.444 239 L N 0.473 121.720 121.223 0.039 0.000 1.988 239 L HA 0.023 4.364 4.340 0.002 0.000 0.207 239 L C 2.495 179.384 176.870 0.031 0.000 1.071 239 L CA 1.157 56.018 54.840 0.035 0.000 0.744 239 L CB -0.610 41.476 42.059 0.044 0.000 0.893 239 L HN 0.212 nan 8.230 nan 0.000 0.433 240 L N -0.341 120.903 121.223 0.035 0.000 2.127 240 L HA -0.178 4.163 4.340 0.002 0.000 0.211 240 L C 2.512 179.395 176.870 0.022 0.000 1.089 240 L CA 1.557 56.413 54.840 0.026 0.000 0.757 240 L CB -0.585 41.485 42.059 0.018 0.000 0.899 240 L HN 0.429 nan 8.230 nan 0.000 0.434 241 S N -2.770 112.939 115.700 0.015 0.000 2.524 241 S HA -0.021 4.451 4.470 0.002 0.000 0.215 241 S C 0.748 175.361 174.600 0.022 0.000 0.986 241 S CA 0.055 58.269 58.200 0.024 0.000 0.911 241 S CB 0.064 63.271 63.200 0.011 0.000 0.805 241 S HN 0.420 nan 8.310 nan 0.000 0.501 242 D N 1.062 121.473 120.400 0.017 0.000 2.697 242 D HA -0.089 4.552 4.640 0.002 0.000 0.235 242 D C 0.298 176.605 176.300 0.013 0.000 1.167 242 D CA 1.100 55.108 54.000 0.014 0.000 0.656 242 D CB -1.320 39.487 40.800 0.012 0.000 1.025 242 D HN 0.654 nan 8.370 nan 0.000 0.419 243 G N -0.913 107.893 108.800 0.010 0.000 3.212 243 G HA2 0.781 4.742 3.960 0.002 0.000 0.188 243 G HA3 0.781 4.742 3.960 0.002 0.000 0.188 243 G C -0.609 174.291 174.900 0.000 0.000 1.254 243 G CA -0.013 45.092 45.100 0.007 0.000 0.957 243 G HN 0.615 nan 8.290 nan 0.000 0.596 244 A N -0.189 122.626 122.820 -0.008 0.000 2.327 244 A HA 0.655 4.976 4.320 0.002 0.000 0.283 244 A C 0.765 178.336 177.584 -0.021 0.000 1.127 244 A CA 0.337 52.363 52.037 -0.018 0.000 0.810 244 A CB 0.451 19.432 19.000 -0.032 0.000 1.066 244 A HN 1.501 nan 8.150 nan 0.000 0.492 245 S N 1.075 116.765 115.700 -0.016 0.000 2.694 245 S HA 0.384 4.855 4.470 0.002 0.000 0.278 245 S C 1.056 175.644 174.600 -0.020 0.000 1.152 245 S CA -0.022 58.172 58.200 -0.010 0.000 1.010 245 S CB 0.568 63.768 63.200 0.001 0.000 1.104 245 S HN 0.644 nan 8.310 nan 0.000 0.547 246 V N 1.109 121.016 119.914 -0.010 0.000 2.407 246 V HA -0.124 3.997 4.120 0.002 0.000 0.248 246 V C 2.919 179.005 176.094 -0.014 0.000 1.055 246 V CA 2.227 64.520 62.300 -0.011 0.000 1.049 246 V CB -1.807 30.020 31.823 0.006 0.000 0.662 246 V HN 0.949 nan 8.190 nan 0.000 0.455 247 A N -0.380 122.434 122.820 -0.009 0.000 1.873 247 A HA -0.260 4.061 4.320 0.002 0.000 0.215 247 A C 2.291 179.861 177.584 -0.022 0.000 1.186 247 A CA 1.936 53.967 52.037 -0.010 0.000 0.616 247 A CB -0.503 18.495 19.000 -0.003 0.000 0.823 247 A HN 0.589 nan 8.150 nan 0.000 0.442 248 E N -0.278 119.906 120.200 -0.026 0.000 2.051 248 E HA -0.143 4.208 4.350 0.002 0.000 0.192 248 E C 1.918 178.478 176.600 -0.067 0.000 0.991 248 E CA 1.531 57.910 56.400 -0.037 0.000 0.799 248 E CB -0.123 29.559 29.700 -0.030 0.000 0.748 248 E HN 0.322 nan 8.360 nan 0.000 0.449 249 V N 0.634 120.497 119.914 -0.084 0.000 2.343 249 V HA -0.246 3.875 4.120 0.002 0.000 0.247 249 V C 2.354 178.367 176.094 -0.135 0.000 1.051 249 V CA 2.191 64.404 62.300 -0.145 0.000 1.036 249 V CB -0.745 30.997 31.823 -0.135 0.000 0.654 249 V HN 0.371 nan 8.190 nan 0.000 0.451 250 T N -0.502 114.006 114.554 -0.077 0.000 2.867 250 T HA -0.190 4.162 4.350 0.002 0.000 0.268 250 T C 1.817 176.490 174.700 -0.045 0.000 1.057 250 T CA 1.424 63.493 62.100 -0.052 0.000 1.136 250 T CB -0.162 68.693 68.868 -0.022 0.000 0.874 250 T HN 0.580 nan 8.240 nan 0.000 0.466 251 Q N -0.023 119.752 119.800 -0.041 0.000 2.373 251 Q HA 0.048 4.389 4.340 0.002 0.000 0.210 251 Q C 1.242 177.223 176.000 -0.031 0.000 0.913 251 Q CA 0.654 56.441 55.803 -0.028 0.000 0.911 251 Q CB 0.303 29.030 28.738 -0.018 0.000 1.040 251 Q HN 0.388 nan 8.270 nan 0.000 0.521 252 D N 0.140 120.512 120.400 -0.046 0.000 2.355 252 D HA 0.047 4.689 4.640 0.002 0.000 0.206 252 D C -0.035 176.234 176.300 -0.052 0.000 1.010 252 D CA 0.368 54.346 54.000 -0.037 0.000 0.875 252 D CB 0.276 41.057 40.800 -0.032 0.000 0.966 252 D HN 0.037 nan 8.370 nan 0.000 0.512 253 N N -0.343 118.280 118.700 -0.129 0.000 2.417 253 N HA 0.113 4.854 4.740 0.002 0.000 0.300 253 N C 0.897 176.349 175.510 -0.097 0.000 1.102 253 N CA -0.140 52.780 53.050 -0.217 0.000 0.886 253 N CB 1.904 39.949 38.487 -0.737 0.000 1.203 253 N HN -0.152 nan 8.380 nan 0.000 0.496 254 S N -0.822 114.933 115.700 0.092 0.000 2.481 254 S HA 0.007 4.478 4.470 0.002 0.000 0.231 254 S C 0.359 175.040 174.600 0.135 0.000 0.996 254 S CA 0.762 59.042 58.200 0.132 0.000 0.942 254 S CB 0.230 63.538 63.200 0.180 0.000 0.768 254 S HN 0.635 nan 8.310 nan 0.000 0.520 255 D N -0.001 120.489 120.400 0.151 0.000 2.713 255 D HA 0.150 4.791 4.640 0.002 0.000 0.306 255 D C -1.687 174.607 176.300 -0.011 0.000 1.299 255 D CA -0.528 53.553 54.000 0.136 0.000 0.823 255 D CB 1.440 42.397 40.800 0.262 0.000 1.353 255 D HN 0.182 nan 8.370 nan 0.000 0.447 256 E N 1.327 121.577 120.200 0.082 0.000 1.985 256 E HA 0.243 4.594 4.350 0.002 0.000 0.268 256 E C -1.254 175.452 176.600 0.178 0.000 1.219 256 E CA 0.116 56.550 56.400 0.058 0.000 0.942 256 E CB -0.355 29.423 29.700 0.129 0.000 1.045 256 E HN 0.341 nan 8.360 nan 0.000 0.413 257 Y N 0.331 120.664 120.300 0.055 0.000 2.702 257 Y HA 0.481 5.032 4.550 0.002 0.000 0.336 257 Y C 0.405 176.323 175.900 0.031 0.000 1.203 257 Y CA -0.802 57.331 58.100 0.054 0.000 1.072 257 Y CB 0.508 38.998 38.460 0.050 0.000 1.327 257 Y HN 0.291 nan 8.280 nan 0.000 0.456 258 G N 0.927 109.862 108.800 0.226 0.000 2.143 258 G HA2 -0.275 3.687 3.960 0.002 0.000 0.248 258 G HA3 -0.275 3.687 3.960 0.002 0.000 0.248 258 G C 0.080 174.987 174.900 0.011 0.000 0.991 258 G CA 0.162 45.333 45.100 0.117 0.000 0.689 258 G HN 1.289 nan 8.290 nan 0.000 0.522 259 I N -1.760 118.806 120.570 -0.006 0.000 3.269 259 I HA 0.700 4.871 4.170 0.002 0.000 0.287 259 I C 0.416 176.488 176.117 -0.075 0.000 1.152 259 I CA -0.447 60.814 61.300 -0.065 0.000 1.263 259 I CB 0.927 38.859 38.000 -0.113 0.000 1.439 259 I HN 0.040 nan 8.210 nan 0.000 0.637 260 S N 1.597 117.226 115.700 -0.118 0.000 2.482 260 S HA 0.507 4.978 4.470 0.002 0.000 0.303 260 S C -0.765 173.679 174.600 -0.261 0.000 1.091 260 S CA -0.728 57.395 58.200 -0.129 0.000 1.057 260 S CB 1.625 64.778 63.200 -0.079 0.000 1.031 260 S HN 0.623 nan 8.310 nan 0.000 0.485 261 Q N 1.758 121.372 119.800 -0.311 0.000 2.397 261 Q HA 0.600 4.941 4.340 0.002 0.000 0.275 261 Q C -1.240 174.337 176.000 -0.705 0.000 1.090 261 Q CA -0.861 54.581 55.803 -0.603 0.000 0.809 261 Q CB 1.973 30.343 28.738 -0.613 0.000 1.362 261 Q HN 0.428 nan 8.270 nan 0.000 0.431 262 I N 1.969 121.877 120.570 -1.103 0.000 2.509 262 I HA 0.472 4.643 4.170 0.002 0.000 0.293 262 I C -1.018 174.446 176.117 -1.089 0.000 1.020 262 I CA -0.592 60.071 61.300 -1.062 0.000 1.088 262 I CB 1.143 38.173 38.000 -1.617 0.000 1.267 262 I HN 0.580 nan 8.210 nan 0.000 0.430 263 F N 6.216 125.985 119.950 -0.302 0.000 2.518 263 F HA 0.599 5.127 4.527 0.003 0.000 0.323 263 F C 0.085 175.798 175.800 -0.144 0.000 1.129 263 F CA -0.507 57.390 58.000 -0.171 0.000 0.920 263 F CB 1.730 40.633 39.000 -0.162 0.000 1.160 263 F HN 0.115 nan 8.300 nan 0.000 0.440 264 I N 2.721 123.332 120.570 0.069 0.000 2.582 264 I HA 0.777 4.949 4.170 0.002 0.000 0.292 264 I C -0.805 175.364 176.117 0.087 0.000 1.066 264 I CA -0.953 60.386 61.300 0.064 0.000 1.053 264 I CB 2.151 40.195 38.000 0.074 0.000 1.241 264 I HN 0.684 nan 8.210 nan 0.000 0.421 265 A N 7.322 130.185 122.820 0.072 0.000 2.393 265 A HA 0.896 5.217 4.320 0.002 0.000 0.306 265 A C -1.020 176.655 177.584 0.151 0.000 1.050 265 A CA -0.436 51.653 52.037 0.087 0.000 0.724 265 A CB 1.256 20.238 19.000 -0.029 0.000 1.248 265 A HN 0.638 nan 8.150 nan 0.000 0.424 266 I N 1.388 122.084 120.570 0.210 0.000 2.466 266 I HA 0.329 4.501 4.170 0.002 0.000 0.289 266 I C 0.172 176.415 176.117 0.210 0.000 1.026 266 I CA -0.475 60.940 61.300 0.191 0.000 1.078 266 I CB 2.023 40.092 38.000 0.115 0.000 1.249 266 I HN 0.839 nan 8.210 nan 0.000 0.429 267 E N 3.676 123.972 120.200 0.160 0.000 2.383 267 E HA 0.219 4.570 4.350 0.002 0.000 0.264 267 E C -0.307 176.224 176.600 -0.115 0.000 1.050 267 E CA -0.074 56.273 56.400 -0.088 0.000 0.896 267 E CB 1.398 31.079 29.700 -0.031 0.000 0.982 267 E HN 0.487 nan 8.360 nan 0.000 0.424 268 V N 2.763 122.547 119.914 -0.217 0.000 3.029 268 V HA -0.064 4.057 4.120 0.002 0.000 0.230 268 V C 0.881 176.900 176.094 -0.125 0.000 1.254 268 V CA 0.344 62.563 62.300 -0.135 0.000 1.276 268 V CB -0.022 31.723 31.823 -0.130 0.000 1.080 268 V HN 0.645 nan 8.190 nan 0.000 0.495 269 D N 0.990 121.290 120.400 -0.167 0.000 2.393 269 D HA -0.143 4.498 4.640 0.002 0.000 0.220 269 D C 1.617 177.864 176.300 -0.089 0.000 0.974 269 D CA 1.047 54.973 54.000 -0.123 0.000 0.931 269 D CB -0.099 40.618 40.800 -0.139 0.000 0.889 269 D HN 0.406 nan 8.370 nan 0.000 0.512 270 K N -0.441 119.909 120.400 -0.083 0.000 2.358 270 K HA 0.242 4.563 4.320 0.002 0.000 0.197 270 K C 1.190 177.768 176.600 -0.036 0.000 1.025 270 K CA -0.014 56.241 56.287 -0.052 0.000 1.104 270 K CB 0.812 33.285 32.500 -0.043 0.000 0.855 270 K HN 0.124 nan 8.250 nan 0.000 0.531 271 L N 0.169 121.368 121.223 -0.039 0.000 2.817 271 L HA 0.403 4.744 4.340 0.002 0.000 0.248 271 L C 0.055 176.909 176.870 -0.027 0.000 1.133 271 L CA -0.039 54.786 54.840 -0.026 0.000 0.935 271 L CB 0.926 42.973 42.059 -0.020 0.000 1.266 271 L HN 0.027 nan 8.230 nan 0.000 0.535 272 I N 0.412 120.961 120.570 -0.035 0.000 2.731 272 I HA 0.156 4.327 4.170 0.002 0.000 0.289 272 I C -1.386 174.708 176.117 -0.039 0.000 1.399 272 I CA -0.797 60.483 61.300 -0.033 0.000 1.048 272 I CB 1.929 39.910 38.000 -0.032 0.000 1.345 272 I HN 0.056 nan 8.210 nan 0.000 0.425 273 D N 5.063 125.443 120.400 -0.033 0.000 2.361 273 D HA 0.247 4.888 4.640 0.002 0.000 0.239 273 D C 1.258 177.536 176.300 -0.037 0.000 1.200 273 D CA 0.235 54.215 54.000 -0.034 0.000 0.915 273 D CB 1.082 41.865 40.800 -0.028 0.000 1.170 273 D HN 0.587 nan 8.370 nan 0.000 0.444 274 G N 0.458 109.235 108.800 -0.039 0.000 2.459 274 G HA2 -0.158 3.803 3.960 0.002 0.000 0.217 274 G HA3 -0.158 3.803 3.960 0.002 0.000 0.217 274 G C -0.735 174.145 174.900 -0.033 0.000 1.183 274 G CA 0.542 45.618 45.100 -0.039 0.000 0.776 274 G HN 0.509 nan 8.290 nan 0.000 0.552 275 P HA -0.064 nan 4.420 nan 0.000 0.216 275 P C 2.054 179.340 177.300 -0.023 0.000 1.153 275 P CA 1.885 64.971 63.100 -0.023 0.000 0.858 275 P CB -0.225 31.463 31.700 -0.021 0.000 0.789 276 T N -0.739 113.801 114.554 -0.024 0.000 2.777 276 T HA -0.140 4.211 4.350 0.002 0.000 0.266 276 T C 1.873 176.558 174.700 -0.025 0.000 1.040 276 T CA 0.900 62.985 62.100 -0.024 0.000 1.141 276 T CB -0.444 68.410 68.868 -0.024 0.000 0.868 276 T HN 0.110 nan 8.240 nan 0.000 0.444 277 R N 1.425 121.907 120.500 -0.029 0.000 2.082 277 R HA -0.155 4.186 4.340 0.002 0.000 0.234 277 R C 1.683 177.968 176.300 -0.025 0.000 1.136 277 R CA 2.054 58.136 56.100 -0.030 0.000 0.935 277 R CB -0.593 29.684 30.300 -0.039 0.000 0.842 277 R HN 0.313 nan 8.270 nan 0.000 0.430 278 D N 0.551 120.935 120.400 -0.026 0.000 2.117 278 D HA -0.136 4.505 4.640 0.002 0.000 0.197 278 D C 1.822 178.113 176.300 -0.014 0.000 0.987 278 D CA 1.511 55.499 54.000 -0.021 0.000 0.829 278 D CB -0.363 40.424 40.800 -0.022 0.000 0.961 278 D HN 0.406 nan 8.370 nan 0.000 0.460 279 A N 1.515 124.325 122.820 -0.017 0.000 1.845 279 A HA -0.216 4.105 4.320 0.002 0.000 0.215 279 A C 2.111 179.685 177.584 -0.016 0.000 1.195 279 A CA 1.580 53.608 52.037 -0.015 0.000 0.616 279 A CB -0.460 18.529 19.000 -0.019 0.000 0.832 279 A HN 0.112 nan 8.150 nan 0.000 0.443 280 K N -0.453 119.935 120.400 -0.020 0.000 2.032 280 K HA -0.095 4.227 4.320 0.002 0.000 0.209 280 K C 1.927 178.519 176.600 -0.013 0.000 1.048 280 K CA 1.539 57.813 56.287 -0.022 0.000 0.927 280 K CB -0.452 32.034 32.500 -0.024 0.000 0.712 280 K HN 0.468 nan 8.250 nan 0.000 0.441 281 L N 0.698 121.918 121.223 -0.006 0.000 2.083 281 L HA -0.211 4.130 4.340 0.002 0.000 0.209 281 L C 2.675 179.557 176.870 0.020 0.000 1.083 281 L CA 0.995 55.839 54.840 0.007 0.000 0.752 281 L CB -0.300 41.763 42.059 0.006 0.000 0.899 281 L HN 0.203 nan 8.230 nan 0.000 0.433 282 Q N 0.416 120.224 119.800 0.013 0.000 2.119 282 Q HA -0.204 4.137 4.340 0.002 0.000 0.201 282 Q C 2.234 178.249 176.000 0.025 0.000 0.972 282 Q CA 1.506 57.323 55.803 0.023 0.000 0.847 282 Q CB -0.121 28.625 28.738 0.012 0.000 0.903 282 Q HN 0.230 nan 8.270 nan 0.000 0.433 283 R N -0.555 119.948 120.500 0.005 0.000 2.092 283 R HA 0.010 4.351 4.340 0.002 0.000 0.231 283 R C 0.541 176.848 176.300 0.013 0.000 1.119 283 R CA 0.448 56.543 56.100 -0.009 0.000 0.970 283 R CB -0.156 30.114 30.300 -0.050 0.000 0.864 283 R HN 0.264 nan 8.270 nan 0.000 0.440 287 Y N 2.023 122.321 120.300 -0.003 0.000 2.293 287 Y HA -0.149 4.402 4.550 0.002 0.000 0.291 287 Y C 2.174 178.066 175.900 -0.012 0.000 1.137 287 Y CA 1.134 59.229 58.100 -0.007 0.000 1.202 287 Y CB 0.445 38.900 38.460 -0.008 0.000 0.990 287 Y HN -0.169 nan 8.280 nan 0.000 0.537 288 V N -0.526 119.423 119.914 0.059 0.000 2.302 288 V HA -0.265 3.856 4.120 0.002 0.000 0.243 288 V C 2.460 178.526 176.094 -0.046 0.000 1.036 288 V CA 2.187 64.466 62.300 -0.035 0.000 1.020 288 V CB -1.025 30.784 31.823 -0.024 0.000 0.657 288 V HN 0.587 nan 8.190 nan 0.000 0.453 289 T N -0.467 114.081 114.554 -0.010 0.000 2.833 289 T HA -0.174 4.177 4.350 0.002 0.000 0.269 289 T C 1.698 176.390 174.700 -0.014 0.000 1.054 289 T CA 1.689 63.784 62.100 -0.009 0.000 1.135 289 T CB -0.587 68.291 68.868 0.017 0.000 0.869 289 T HN 0.582 nan 8.240 nan 0.000 0.466 290 S N 1.049 116.744 115.700 -0.009 0.000 2.631 290 S HA 0.596 5.067 4.470 0.002 0.000 0.217 290 S C 0.909 175.477 174.600 -0.054 0.000 0.958 290 S CA -0.311 57.880 58.200 -0.013 0.000 0.920 290 S CB -0.556 62.656 63.200 0.021 0.000 0.776 290 S HN 0.792 nan 8.310 nan 0.000 0.517 291 A N 1.559 124.324 122.820 -0.091 0.000 2.445 291 A HA 0.258 4.579 4.320 0.002 0.000 0.242 291 A C 0.398 177.933 177.584 -0.082 0.000 1.075 291 A CA -0.328 51.632 52.037 -0.128 0.000 0.777 291 A CB -0.012 18.899 19.000 -0.149 0.000 1.013 291 A HN 0.559 nan 8.150 nan 0.000 0.493 292 E N 1.127 121.278 120.200 -0.080 0.000 2.415 292 E HA 0.051 4.402 4.350 0.002 0.000 0.260 292 E C 0.039 176.609 176.600 -0.050 0.000 1.016 292 E CA 0.144 56.511 56.400 -0.054 0.000 0.924 292 E CB 0.302 29.972 29.700 -0.049 0.000 0.961 292 E HN 0.538 nan 8.360 nan 0.000 0.459 293 R N 1.951 122.428 120.500 -0.038 0.000 2.615 293 R HA 0.177 4.518 4.340 0.002 0.000 0.270 293 R C 0.840 177.123 176.300 -0.029 0.000 1.081 293 R CA 0.107 56.187 56.100 -0.034 0.000 1.154 293 R CB 0.659 30.943 30.300 -0.027 0.000 1.063 293 R HN 0.567 nan 8.270 nan 0.000 0.519 294 A N 0.931 123.734 122.820 -0.028 0.000 1.975 294 A HA -0.059 4.262 4.320 0.002 0.000 0.215 294 A C 0.437 178.010 177.584 -0.018 0.000 1.170 294 A CA 0.949 52.971 52.037 -0.023 0.000 0.656 294 A CB 0.128 19.113 19.000 -0.023 0.000 0.821 294 A HN 0.650 nan 8.150 nan 0.000 0.449 295 D N -0.437 119.952 120.400 -0.018 0.000 2.462 295 D HA 0.198 4.839 4.640 0.002 0.000 0.245 295 D C 0.970 177.262 176.300 -0.014 0.000 1.122 295 D CA -0.107 53.885 54.000 -0.014 0.000 0.864 295 D CB 0.971 41.763 40.800 -0.013 0.000 1.098 295 D HN 0.510 nan 8.370 nan 0.000 0.541 296 E N 2.636 122.829 120.200 -0.013 0.000 2.208 296 E HA -0.264 4.088 4.350 0.002 0.000 0.202 296 E C 0.336 176.930 176.600 -0.010 0.000 1.014 296 E CA 1.155 57.548 56.400 -0.012 0.000 0.819 296 E CB -0.059 29.635 29.700 -0.009 0.000 0.735 296 E HN 0.213 nan 8.360 nan 0.000 0.469 297 N N 0.556 119.251 118.700 -0.009 0.000 2.279 297 N HA 0.033 4.774 4.740 0.002 0.000 0.226 297 N C -0.652 174.853 175.510 -0.008 0.000 1.126 297 N CA 0.147 53.193 53.050 -0.007 0.000 0.846 297 N CB 1.004 39.488 38.487 -0.006 0.000 1.050 297 N HN 0.194 nan 8.380 nan 0.000 0.502 298 Q N 1.022 120.815 119.800 -0.011 0.000 2.454 298 Q HA 0.542 4.883 4.340 0.002 0.000 0.255 298 Q C -0.821 175.169 176.000 -0.016 0.000 1.034 298 Q CA -0.507 55.288 55.803 -0.013 0.000 0.736 298 Q CB 0.904 29.634 28.738 -0.014 0.000 1.210 298 Q HN 0.223 nan 8.270 nan 0.000 0.500 299 A N 3.891 126.703 122.820 -0.014 0.000 2.492 299 A HA 0.255 4.577 4.320 0.002 0.000 0.236 299 A C -0.132 177.438 177.584 -0.023 0.000 1.078 299 A CA -0.082 51.946 52.037 -0.015 0.000 0.773 299 A CB 0.183 19.178 19.000 -0.007 0.000 1.023 299 A HN 0.737 nan 8.150 nan 0.000 0.504 300 I N 1.978 122.530 120.570 -0.028 0.000 2.291 300 I HA 0.187 4.358 4.170 0.002 0.000 0.292 300 I C 0.694 176.782 176.117 -0.048 0.000 1.064 300 I CA 0.273 61.548 61.300 -0.042 0.000 1.269 300 I CB -0.118 37.853 38.000 -0.049 0.000 1.418 300 I HN 0.629 nan 8.210 nan 0.000 0.485 301 R N 5.484 125.951 120.500 -0.055 0.000 2.441 301 R HA 0.575 4.916 4.340 0.002 0.000 0.284 301 R C -0.481 175.745 176.300 -0.124 0.000 1.070 301 R CA -0.577 55.480 56.100 -0.072 0.000 1.047 301 R CB 1.030 31.295 30.300 -0.058 0.000 1.016 301 R HN 0.444 nan 8.270 nan 0.000 0.477 302 L N 4.173 125.263 121.223 -0.221 0.000 2.343 302 L HA 0.426 4.767 4.340 0.002 0.000 0.275 302 L C -1.825 174.881 176.870 -0.275 0.000 1.056 302 L CA -2.225 52.401 54.840 -0.357 0.000 0.804 302 L CB 1.332 42.910 42.059 -0.802 0.000 1.203 302 L HN 0.418 nan 8.230 nan 0.000 0.440 303 P HA 0.045 nan 4.420 nan 0.000 0.267 303 P C 0.662 178.018 177.300 0.093 0.000 1.205 303 P CA 0.573 63.652 63.100 -0.035 0.000 0.765 303 P CB 1.083 32.782 31.700 -0.002 0.000 0.828 304 G N 3.225 112.092 108.800 0.111 0.000 2.267 304 G HA2 -0.326 3.635 3.960 0.002 0.000 0.257 304 G HA3 -0.326 3.635 3.960 0.002 0.000 0.257 304 G C 1.039 176.155 174.900 0.360 0.000 0.998 304 G CA 0.493 45.785 45.100 0.321 0.000 0.620 304 G HN 0.555 nan 8.290 nan 0.000 0.529 305 H N 1.486 120.602 119.070 0.075 0.000 2.456 305 H HA 0.005 4.562 4.556 0.002 0.000 0.296 305 H C 2.582 177.920 175.328 0.017 0.000 1.079 305 H CA 1.683 57.778 56.048 0.079 0.000 1.322 305 H CB 0.086 29.872 29.762 0.040 0.000 1.388 305 H HN 0.742 nan 8.280 nan 0.000 0.538 306 E N 0.411 120.604 120.200 -0.012 0.000 2.268 306 E HA -0.160 4.191 4.350 0.002 0.000 0.195 306 E C 1.433 177.955 176.600 -0.130 0.000 0.995 306 E CA 0.693 57.020 56.400 -0.123 0.000 0.836 306 E CB -0.653 28.898 29.700 -0.247 0.000 0.763 306 E HN 0.358 nan 8.360 nan 0.000 0.491 307 F N 2.546 122.517 119.950 0.035 0.000 2.102 307 F HA -0.083 4.445 4.527 0.002 0.000 0.298 307 F C 2.629 178.385 175.800 -0.073 0.000 1.105 307 F CA 1.729 59.679 58.000 -0.083 0.000 1.239 307 F CB -1.154 37.706 39.000 -0.233 0.000 0.991 307 F HN -0.011 nan 8.300 nan 0.000 0.474 308 T N -0.916 113.779 114.554 0.236 0.000 2.803 308 T HA -0.180 4.171 4.350 0.002 0.000 0.269 308 T C 1.924 176.679 174.700 0.093 0.000 1.052 308 T CA 1.968 64.179 62.100 0.185 0.000 1.136 308 T CB -0.562 68.421 68.868 0.192 0.000 0.864 308 T HN 0.282 nan 8.240 nan 0.000 0.467 309 T N 2.033 116.630 114.554 0.072 0.000 2.809 309 T HA 0.162 4.513 4.350 0.002 0.000 0.260 309 T C 2.026 176.751 174.700 0.041 0.000 1.039 309 T CA 0.565 62.691 62.100 0.044 0.000 1.141 309 T CB -0.382 68.505 68.868 0.031 0.000 0.869 309 T HN 0.237 nan 8.240 nan 0.000 0.437 310 L N 0.699 121.950 121.223 0.048 0.000 2.043 310 L HA -0.107 4.234 4.340 0.002 0.000 0.212 310 L C 2.456 179.355 176.870 0.049 0.000 1.075 310 L CA 0.914 55.791 54.840 0.062 0.000 0.752 310 L CB -0.585 41.529 42.059 0.091 0.000 0.891 310 L HN 0.214 nan 8.230 nan 0.000 0.432 311 L N 0.023 121.260 121.223 0.023 0.000 2.083 311 L HA -0.127 4.214 4.340 0.002 0.000 0.209 311 L C 2.603 179.475 176.870 0.003 0.000 1.083 311 L CA 1.916 56.749 54.840 -0.011 0.000 0.752 311 L CB -0.685 41.347 42.059 -0.044 0.000 0.899 311 L HN 0.143 nan 8.230 nan 0.000 0.433 312 A N -0.842 121.989 122.820 0.017 0.000 1.902 312 A HA -0.169 4.152 4.320 0.002 0.000 0.217 312 A C 2.161 179.755 177.584 0.016 0.000 1.181 312 A CA 1.671 53.717 52.037 0.015 0.000 0.623 312 A CB -0.509 18.503 19.000 0.020 0.000 0.818 312 A HN 0.525 nan 8.150 nan 0.000 0.443 313 E N 0.604 120.821 120.200 0.027 0.000 2.028 313 E HA -0.116 4.235 4.350 0.002 0.000 0.191 313 E C 1.037 177.658 176.600 0.036 0.000 0.988 313 E CA 0.930 57.349 56.400 0.031 0.000 0.799 313 E CB -0.507 29.217 29.700 0.042 0.000 0.755 313 E HN 0.561 nan 8.360 nan 0.000 0.447 314 N N 1.091 119.821 118.700 0.050 0.000 2.567 314 N HA -0.072 4.669 4.740 0.002 0.000 0.195 314 N C 1.452 176.981 175.510 0.031 0.000 1.242 314 N CA 0.292 53.378 53.050 0.060 0.000 0.884 314 N CB 0.195 38.736 38.487 0.089 0.000 1.007 314 N HN -0.005 nan 8.380 nan 0.000 0.450 315 R N 0.673 121.179 120.500 0.010 0.000 2.206 315 R HA 0.158 4.499 4.340 0.002 0.000 0.198 315 R C 1.862 178.158 176.300 -0.007 0.000 0.986 315 R CA 0.819 56.911 56.100 -0.013 0.000 1.029 315 R CB 0.393 30.680 30.300 -0.023 0.000 0.966 315 R HN 0.283 nan 8.270 nan 0.000 0.487 316 R N -2.555 117.946 120.500 0.003 0.000 2.320 316 R HA 0.291 4.632 4.340 0.002 0.000 0.193 316 R C 1.617 177.921 176.300 0.006 0.000 0.885 316 R CA 0.437 56.538 56.100 0.002 0.000 1.085 316 R CB -0.510 29.790 30.300 0.001 0.000 1.253 316 R HN -0.038 nan 8.270 nan 0.000 0.636 317 N N 0.991 119.698 118.700 0.011 0.000 2.331 317 N HA 0.023 4.764 4.740 0.002 0.000 0.180 317 N C 0.227 175.744 175.510 0.010 0.000 1.019 317 N CA 1.578 54.633 53.050 0.009 0.000 0.881 317 N CB 0.397 38.892 38.487 0.013 0.000 0.972 317 N HN 0.512 nan 8.380 nan 0.000 0.435 318 G N -1.036 107.777 108.800 0.021 0.000 2.497 318 G HA2 -0.039 3.922 3.960 0.002 0.000 0.686 318 G HA3 -0.039 3.922 3.960 0.002 0.000 0.686 318 G C -1.221 173.708 174.900 0.048 0.000 1.288 318 G CA -0.588 44.527 45.100 0.025 0.000 0.899 318 G HN 0.065 nan 8.290 nan 0.000 0.608 319 I N 1.209 121.811 120.570 0.053 0.000 2.325 319 I HA 0.405 4.576 4.170 0.002 0.000 0.291 319 I C 0.684 176.836 176.117 0.058 0.000 1.019 319 I CA -0.141 61.218 61.300 0.098 0.000 1.302 319 I CB 0.612 38.678 38.000 0.109 0.000 1.401 319 I HN 0.444 nan 8.210 nan 0.000 0.485 320 T N 6.729 121.341 114.554 0.096 0.000 2.758 320 T HA 0.562 4.913 4.350 0.002 0.000 0.285 320 T C 0.190 174.884 174.700 -0.010 0.000 0.981 320 T CA -0.482 61.617 62.100 -0.001 0.000 0.965 320 T CB 1.593 70.433 68.868 -0.047 0.000 0.927 320 T HN 0.487 nan 8.240 nan 0.000 0.448 321 V N 0.103 120.005 119.914 -0.020 0.000 3.158 321 V HA 0.705 4.827 4.120 0.002 0.000 0.315 321 V C -0.799 175.292 176.094 -0.004 0.000 1.148 321 V CA -1.239 61.081 62.300 0.032 0.000 1.042 321 V CB 1.895 33.806 31.823 0.148 0.000 1.101 321 V HN 0.577 nan 8.190 nan 0.000 0.448 322 D N 1.690 122.119 120.400 0.049 0.000 2.277 322 D HA 0.232 4.873 4.640 0.002 0.000 0.249 322 D C 0.335 176.697 176.300 0.103 0.000 1.134 322 D CA -0.029 53.999 54.000 0.047 0.000 0.863 322 D CB 1.721 42.552 40.800 0.051 0.000 1.143 322 D HN 0.639 nan 8.370 nan 0.000 0.458 323 D N 0.891 121.333 120.400 0.070 0.000 2.133 323 D HA -0.195 4.446 4.640 0.002 0.000 0.195 323 D C 2.008 178.396 176.300 0.147 0.000 0.997 323 D CA 1.533 55.597 54.000 0.107 0.000 0.840 323 D CB -0.184 40.649 40.800 0.056 0.000 0.947 323 D HN 0.413 nan 8.370 nan 0.000 0.452 324 S N 0.020 115.780 115.700 0.101 0.000 2.383 324 S HA -0.140 4.331 4.470 0.002 0.000 0.229 324 S C 2.224 176.891 174.600 0.112 0.000 1.030 324 S CA 1.097 59.351 58.200 0.090 0.000 1.002 324 S CB -0.708 62.529 63.200 0.063 0.000 0.829 324 S HN 0.148 nan 8.310 nan 0.000 0.467 325 V N 0.566 120.566 119.914 0.144 0.000 2.323 325 V HA -0.080 4.041 4.120 0.002 0.000 0.244 325 V C 2.216 178.429 176.094 0.198 0.000 1.041 325 V CA 1.564 63.965 62.300 0.168 0.000 1.025 325 V CB -1.051 30.892 31.823 0.200 0.000 0.656 325 V HN 0.710 nan 8.190 nan 0.000 0.451 326 W N 1.074 122.399 121.300 0.042 0.000 2.363 326 W HA -0.216 4.445 4.660 0.002 0.000 0.296 326 W C 2.367 178.897 176.519 0.019 0.000 1.212 326 W CA 1.898 59.254 57.345 0.018 0.000 1.260 326 W CB -0.093 29.362 29.460 -0.009 0.000 1.131 326 W HN 0.311 nan 8.180 nan 0.000 0.530 327 A N 0.498 123.399 122.820 0.135 0.000 1.930 327 A HA -0.222 4.099 4.320 0.002 0.000 0.217 327 A C 1.985 179.549 177.584 -0.034 0.000 1.175 327 A CA 1.859 53.918 52.037 0.037 0.000 0.627 327 A CB -0.809 18.239 19.000 0.079 0.000 0.815 327 A HN 0.330 nan 8.150 nan 0.000 0.443 328 K N -0.231 120.167 120.400 -0.002 0.000 2.097 328 K HA -0.027 4.294 4.320 0.002 0.000 0.205 328 K C 1.743 178.317 176.600 -0.044 0.000 1.050 328 K CA 1.341 57.623 56.287 -0.007 0.000 0.938 328 K CB -0.266 32.254 32.500 0.033 0.000 0.718 328 K HN 0.520 nan 8.250 nan 0.000 0.442 329 I N 0.920 121.441 120.570 -0.083 0.000 2.202 329 I HA -0.266 3.905 4.170 0.002 0.000 0.242 329 I C 2.292 178.284 176.117 -0.208 0.000 1.091 329 I CA 0.976 62.214 61.300 -0.104 0.000 1.368 329 I CB -0.288 37.591 38.000 -0.201 0.000 1.058 329 I HN 0.239 nan 8.210 nan 0.000 0.410 330 Q N 0.674 120.258 119.800 -0.360 0.000 2.291 330 Q HA -0.112 4.229 4.340 0.002 0.000 0.206 330 Q C 2.340 178.253 176.000 -0.144 0.000 0.976 330 Q CA 1.484 57.111 55.803 -0.295 0.000 0.875 330 Q CB -0.332 28.210 28.738 -0.326 0.000 0.927 330 Q HN 0.567 nan 8.270 nan 0.000 0.450 331 A N 0.962 123.717 122.820 -0.109 0.000 1.873 331 A HA -0.117 4.204 4.320 0.002 0.000 0.215 331 A C 2.211 179.759 177.584 -0.060 0.000 1.186 331 A CA 0.940 52.938 52.037 -0.064 0.000 0.616 331 A CB -0.697 18.276 19.000 -0.044 0.000 0.823 331 A HN 0.329 nan 8.150 nan 0.000 0.442 332 L N -0.822 120.362 121.223 -0.064 0.000 2.127 332 L HA -0.102 4.239 4.340 0.002 0.000 0.211 332 L C 1.521 178.358 176.870 -0.056 0.000 1.089 332 L CA 0.145 54.947 54.840 -0.063 0.000 0.757 332 L CB -0.883 41.133 42.059 -0.073 0.000 0.899 332 L HN 0.409 nan 8.230 nan 0.000 0.434 333 L N 0.000 121.187 121.223 -0.059 0.000 2.949 333 L HA 0.000 4.341 4.340 0.002 0.000 0.249 333 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 333 L CB 0.000 42.014 42.059 -0.074 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502