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 3kwm_1_B DATA FIRST_RESID 8 DATA SEQUENCE NQDELKKLAA TEAAKSITTE ITLGVGTGST VGFLIEELVN YRDKIKTVVS DATA SEQUENCE SSEDSTRKLK ALGFDVVDLN YAGEIDLYID GADECNNHKE LIKGGGAALT DATA SEQUENCE REKICVAAAK KFICIIDESK KVNTLGNFPL PIEVIPMARS YIARQIVKLG DATA SEQUENCE GQPVYREQTI TDNGNVILDV YNLKIDNPLK LETELNQITG VVTNGIFALK DATA SEQUENCE PADTVIMATK DSNIVVL 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.497 175.510 -0.022 0.000 1.280 8 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 8 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 9 Q N 1.703 121.500 119.800 -0.006 0.000 2.230 9 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 9 Q C 0.209 176.194 176.000 -0.026 0.000 0.963 9 Q CA 1.410 57.208 55.803 -0.009 0.000 0.866 9 Q CB 0.244 28.992 28.738 0.016 0.000 0.931 9 Q HN 0.585 nan 8.270 nan 0.000 0.452 10 D N 0.657 121.054 120.400 -0.005 0.000 2.144 10 D HA -0.151 4.489 4.640 0.000 0.000 0.200 10 D C 1.492 177.575 176.300 -0.361 0.000 0.978 10 D CA 1.081 55.055 54.000 -0.043 0.000 0.833 10 D CB -0.016 40.883 40.800 0.164 0.000 0.961 10 D HN 0.359 nan 8.370 nan 0.000 0.470 11 E N 0.160 120.234 120.200 -0.210 0.000 2.085 11 E HA -0.144 4.206 4.350 0.000 0.000 0.194 11 E C 2.297 178.759 176.600 -0.231 0.000 0.994 11 E CA 0.612 56.882 56.400 -0.218 0.000 0.801 11 E CB -0.079 29.552 29.700 -0.114 0.000 0.743 11 E HN 0.292 nan 8.360 nan 0.000 0.453 12 L N 0.836 121.958 121.223 -0.168 0.000 2.027 12 L HA -0.183 4.158 4.340 0.000 0.000 0.206 12 L C 2.432 179.204 176.870 -0.163 0.000 1.074 12 L CA 1.263 56.023 54.840 -0.133 0.000 0.745 12 L CB -0.485 41.523 42.059 -0.083 0.000 0.898 12 L HN 0.055 nan 8.230 nan 0.000 0.433 13 K N 0.383 120.671 120.400 -0.187 0.000 2.074 13 K HA -0.257 4.063 4.320 0.000 0.000 0.209 13 K C 2.195 178.619 176.600 -0.294 0.000 1.048 13 K CA 1.602 57.792 56.287 -0.161 0.000 0.926 13 K CB -0.150 32.343 32.500 -0.013 0.000 0.713 13 K HN 0.185 nan 8.250 nan 0.000 0.444 14 K N 0.911 120.914 120.400 -0.662 0.000 2.057 14 K HA -0.131 4.189 4.320 0.000 0.000 0.206 14 K C 2.149 178.605 176.600 -0.240 0.000 1.050 14 K CA 0.740 56.660 56.287 -0.611 0.000 0.935 14 K CB -0.046 31.975 32.500 -0.798 0.000 0.715 14 K HN -0.019 nan 8.250 nan 0.000 0.439 15 L N 0.848 121.949 121.223 -0.203 0.000 2.046 15 L HA -0.104 4.237 4.340 0.000 0.000 0.208 15 L C 2.163 178.983 176.870 -0.084 0.000 1.077 15 L CA 2.016 56.787 54.840 -0.115 0.000 0.747 15 L CB -0.584 41.414 42.059 -0.102 0.000 0.896 15 L HN 0.204 nan 8.230 nan 0.000 0.432 16 A N -0.715 122.051 122.820 -0.090 0.000 1.898 16 A HA -0.077 4.243 4.320 0.000 0.000 0.216 16 A C 2.425 179.974 177.584 -0.059 0.000 1.181 16 A CA 1.704 53.699 52.037 -0.071 0.000 0.620 16 A CB -1.100 17.857 19.000 -0.071 0.000 0.819 16 A HN 0.551 nan 8.150 nan 0.000 0.442 17 A N -0.140 122.652 122.820 -0.046 0.000 1.873 17 A HA -0.098 4.222 4.320 0.000 0.000 0.215 17 A C 2.462 180.033 177.584 -0.021 0.000 1.186 17 A CA 2.568 54.595 52.037 -0.017 0.000 0.616 17 A CB -1.489 17.545 19.000 0.057 0.000 0.823 17 A HN 0.772 nan 8.150 nan 0.000 0.442 18 T N -2.104 112.446 114.554 -0.008 0.000 2.833 18 T HA -0.156 4.195 4.350 0.000 0.000 0.269 18 T C 1.651 176.356 174.700 0.008 0.000 1.054 18 T CA 1.747 63.860 62.100 0.022 0.000 1.135 18 T CB -0.226 68.659 68.868 0.027 0.000 0.869 18 T HN 0.468 nan 8.240 nan 0.000 0.466 19 E N 1.941 122.129 120.200 -0.021 0.000 2.072 19 E HA 0.184 4.535 4.350 0.000 0.000 0.190 19 E C 2.301 178.870 176.600 -0.052 0.000 0.982 19 E CA 1.127 57.512 56.400 -0.026 0.000 0.803 19 E CB -0.798 28.882 29.700 -0.035 0.000 0.755 19 E HN 0.594 nan 8.360 nan 0.000 0.453 20 A N 0.598 123.373 122.820 -0.075 0.000 1.969 20 A HA 0.055 4.376 4.320 0.000 0.000 0.218 20 A C 2.345 179.831 177.584 -0.162 0.000 1.169 20 A CA 1.528 53.504 52.037 -0.102 0.000 0.635 20 A CB -0.745 18.195 19.000 -0.101 0.000 0.810 20 A HN 0.354 nan 8.150 nan 0.000 0.445 21 A N 0.103 122.797 122.820 -0.210 0.000 2.067 21 A HA -0.115 4.205 4.320 0.000 0.000 0.219 21 A C 1.951 179.149 177.584 -0.644 0.000 1.158 21 A CA 1.532 53.286 52.037 -0.471 0.000 0.661 21 A CB -0.392 18.348 19.000 -0.435 0.000 0.801 21 A HN 0.548 nan 8.150 nan 0.000 0.452 22 K N 0.102 120.370 120.400 -0.219 0.000 2.360 22 K HA -0.033 4.287 4.320 0.000 0.000 0.201 22 K C 1.724 178.298 176.600 -0.044 0.000 1.046 22 K CA 1.139 57.414 56.287 -0.021 0.000 0.945 22 K CB -0.090 32.440 32.500 0.050 0.000 0.750 22 K HN 0.385 nan 8.250 nan 0.000 0.464 23 S N 0.992 116.625 115.700 -0.112 0.000 2.522 23 S HA 0.075 4.545 4.470 0.000 0.000 0.227 23 S C 0.778 175.339 174.600 -0.066 0.000 0.986 23 S CA 0.284 58.443 58.200 -0.068 0.000 0.929 23 S CB -0.027 63.132 63.200 -0.067 0.000 0.769 23 S HN 0.199 nan 8.310 nan 0.000 0.529 24 I N 2.376 122.860 120.570 -0.142 0.000 2.472 24 I HA 0.026 4.196 4.170 0.000 0.000 0.305 24 I C 1.366 177.524 176.117 0.069 0.000 1.196 24 I CA 0.140 61.396 61.300 -0.074 0.000 1.613 24 I CB 0.072 37.961 38.000 -0.185 0.000 1.501 24 I HN 0.058 nan 8.210 nan 0.000 0.754 25 T N 1.811 116.400 114.554 0.059 0.000 3.001 25 T HA 0.088 4.438 4.350 0.000 0.000 0.251 25 T C 0.646 175.388 174.700 0.070 0.000 1.040 25 T CA 0.400 62.547 62.100 0.079 0.000 0.985 25 T CB 0.247 69.146 68.868 0.052 0.000 1.011 25 T HN 0.560 nan 8.240 nan 0.000 0.509 26 T N 1.260 115.850 114.554 0.060 0.000 2.812 26 T HA 0.469 4.819 4.350 0.000 0.000 0.294 26 T C -1.787 172.948 174.700 0.057 0.000 1.159 26 T CA -0.747 61.385 62.100 0.053 0.000 1.008 26 T CB 1.778 70.669 68.868 0.039 0.000 1.289 26 T HN 0.390 nan 8.240 nan 0.000 0.514 27 E N 2.369 122.601 120.200 0.053 0.000 2.265 27 E HA 0.483 4.834 4.350 0.000 0.000 0.272 27 E C -0.045 176.583 176.600 0.047 0.000 1.067 27 E CA -0.133 56.301 56.400 0.055 0.000 0.900 27 E CB -0.358 29.374 29.700 0.052 0.000 1.017 27 E HN 0.646 nan 8.360 nan 0.000 0.431 28 I N -0.908 119.691 120.570 0.048 0.000 3.042 28 I HA 0.519 4.689 4.170 0.000 0.000 0.310 28 I C -0.654 175.488 176.117 0.041 0.000 1.117 28 I CA -1.303 60.021 61.300 0.039 0.000 1.003 28 I CB 2.510 40.528 38.000 0.030 0.000 1.228 28 I HN 0.223 nan 8.210 nan 0.000 0.443 29 T N 4.568 119.145 114.554 0.038 0.000 2.761 29 T HA 0.466 4.816 4.350 0.000 0.000 0.296 29 T C -0.451 174.270 174.700 0.035 0.000 0.934 29 T CA -0.072 62.053 62.100 0.041 0.000 1.091 29 T CB 0.638 69.531 68.868 0.041 0.000 0.896 29 T HN 0.440 nan 8.240 nan 0.000 0.515 30 L N 3.843 125.079 121.223 0.022 0.000 2.307 30 L HA 0.751 5.092 4.340 0.000 0.000 0.284 30 L C 0.311 177.203 176.870 0.036 0.000 1.023 30 L CA -0.092 54.752 54.840 0.007 0.000 0.810 30 L CB 1.132 43.157 42.059 -0.056 0.000 1.231 30 L HN 0.666 nan 8.230 nan 0.000 0.423 31 G N 4.420 113.287 108.800 0.112 0.000 2.343 31 G HA2 0.582 4.543 3.960 0.000 0.000 0.319 31 G HA3 0.582 4.543 3.960 0.000 0.000 0.319 31 G C -1.430 173.534 174.900 0.106 0.000 1.126 31 G CA -0.416 44.843 45.100 0.266 0.000 0.889 31 G HN 0.511 nan 8.290 nan 0.000 0.457 32 V N 2.061 122.021 119.914 0.077 0.000 2.495 32 V HA 0.677 4.797 4.120 0.000 0.000 0.298 32 V C 1.095 177.160 176.094 -0.050 0.000 1.031 32 V CA -0.164 62.076 62.300 -0.101 0.000 0.871 32 V CB 1.306 33.073 31.823 -0.093 0.000 0.988 32 V HN 0.940 nan 8.190 nan 0.000 0.432 33 G N 3.507 112.165 108.800 -0.237 0.000 2.485 33 G HA2 0.511 4.472 3.960 0.000 0.000 0.260 33 G HA3 0.511 4.472 3.960 0.000 0.000 0.260 33 G C -0.242 174.643 174.900 -0.025 0.000 1.459 33 G CA -0.112 44.929 45.100 -0.098 0.000 1.060 33 G HN 0.627 nan 8.290 nan 0.000 0.546 34 T N -1.158 113.386 114.554 -0.016 0.000 2.912 34 T HA 0.697 5.047 4.350 0.000 0.000 0.299 34 T C 0.103 174.787 174.700 -0.028 0.000 1.052 34 T CA 0.582 62.675 62.100 -0.013 0.000 0.996 34 T CB 1.592 70.467 68.868 0.011 0.000 1.070 34 T HN 1.967 nan 8.240 nan 0.000 0.465 35 G N 1.089 109.870 108.800 -0.032 0.000 2.408 35 G HA2 0.015 3.975 3.960 0.000 0.000 0.682 35 G HA3 0.015 3.975 3.960 0.000 0.000 0.682 35 G C 0.712 175.583 174.900 -0.048 0.000 1.303 35 G CA -0.097 44.982 45.100 -0.034 0.000 0.966 35 G HN 0.613 nan 8.290 nan 0.000 0.560 36 S N -0.598 115.080 115.700 -0.037 0.000 2.359 36 S HA -0.181 4.289 4.470 0.000 0.000 0.223 36 S C 2.629 177.236 174.600 0.012 0.000 1.039 36 S CA 2.764 60.935 58.200 -0.047 0.000 1.042 36 S CB -0.668 62.545 63.200 0.022 0.000 0.915 36 S HN 0.999 nan 8.310 nan 0.000 0.439 37 T N 1.966 116.576 114.554 0.093 0.000 2.720 37 T HA -0.064 4.287 4.350 0.000 0.000 0.268 37 T C 1.899 176.672 174.700 0.122 0.000 1.037 37 T CA 1.274 63.478 62.100 0.174 0.000 1.144 37 T CB -0.488 68.418 68.868 0.064 0.000 0.864 37 T HN 0.183 nan 8.240 nan 0.000 0.444 38 V N 1.422 121.345 119.914 0.015 0.000 2.626 38 V HA -0.067 4.053 4.120 0.000 0.000 0.252 38 V C 2.817 178.889 176.094 -0.038 0.000 1.067 38 V CA 1.691 63.976 62.300 -0.025 0.000 1.081 38 V CB -1.298 30.487 31.823 -0.064 0.000 0.686 38 V HN 0.616 nan 8.190 nan 0.000 0.468 39 G N -0.412 108.331 108.800 -0.094 0.000 2.440 39 G HA2 -0.269 3.692 3.960 0.000 0.000 0.218 39 G HA3 -0.269 3.692 3.960 0.000 0.000 0.218 39 G C 1.401 176.184 174.900 -0.194 0.000 1.154 39 G CA 0.895 45.880 45.100 -0.191 0.000 0.767 39 G HN 0.481 nan 8.290 nan 0.000 0.552 40 F N 0.155 120.097 119.950 -0.013 0.000 2.234 40 F HA 0.113 4.640 4.527 0.000 0.000 0.299 40 F C 2.422 178.218 175.800 -0.006 0.000 1.087 40 F CA 0.356 58.353 58.000 -0.006 0.000 1.340 40 F CB -0.320 38.673 39.000 -0.011 0.000 1.031 40 F HN 0.045 nan 8.300 nan 0.000 0.500 41 L N 0.224 121.529 121.223 0.137 0.000 2.027 41 L HA -0.166 4.174 4.340 0.000 0.000 0.206 41 L C 2.219 179.103 176.870 0.024 0.000 1.074 41 L CA 1.819 56.687 54.840 0.048 0.000 0.745 41 L CB -0.798 41.249 42.059 -0.020 0.000 0.898 41 L HN 0.135 nan 8.230 nan 0.000 0.433 42 I N 0.435 121.005 120.570 -0.000 0.000 2.194 42 I HA -0.376 3.794 4.170 0.000 0.000 0.246 42 I C 2.436 178.606 176.117 0.088 0.000 1.093 42 I CA 1.657 62.958 61.300 0.002 0.000 1.355 42 I CB -0.238 37.756 38.000 -0.010 0.000 1.046 42 I HN 0.363 nan 8.210 nan 0.000 0.413 43 E N 0.106 120.360 120.200 0.090 0.000 2.150 43 E HA -0.210 4.140 4.350 0.000 0.000 0.193 43 E C 2.054 178.748 176.600 0.155 0.000 0.985 43 E CA 0.699 57.172 56.400 0.122 0.000 0.814 43 E CB 0.029 29.790 29.700 0.102 0.000 0.752 43 E HN 0.323 nan 8.360 nan 0.000 0.466 44 E N 0.487 120.781 120.200 0.157 0.000 2.274 44 E HA -0.089 4.261 4.350 0.000 0.000 0.194 44 E C 1.923 178.696 176.600 0.288 0.000 0.996 44 E CA 0.380 56.898 56.400 0.198 0.000 0.840 44 E CB 0.072 29.877 29.700 0.174 0.000 0.772 44 E HN 0.337 nan 8.360 nan 0.000 0.491 45 L N 0.107 121.472 121.223 0.237 0.000 2.362 45 L HA -0.127 4.213 4.340 0.000 0.000 0.219 45 L C 2.249 179.406 176.870 0.479 0.000 1.134 45 L CA 0.248 55.261 54.840 0.288 0.000 0.807 45 L CB -0.270 41.788 42.059 -0.000 0.000 0.927 45 L HN -0.012 nan 8.230 nan 0.000 0.447 46 V N -0.064 120.076 119.914 0.377 0.000 2.469 46 V HA -0.264 3.857 4.120 0.000 0.000 0.251 46 V C 1.897 178.078 176.094 0.145 0.000 1.064 46 V CA 1.609 64.050 62.300 0.235 0.000 1.066 46 V CB -0.603 31.297 31.823 0.128 0.000 0.667 46 V HN 0.562 nan 8.190 nan 0.000 0.461 47 N N -1.200 117.574 118.700 0.124 0.000 2.521 47 N HA -0.033 4.708 4.740 0.000 0.000 0.188 47 N C 0.802 176.121 175.510 -0.319 0.000 1.146 47 N CA 0.807 53.794 53.050 -0.105 0.000 0.893 47 N CB 0.082 38.456 38.487 -0.190 0.000 0.975 47 N HN 0.612 nan 8.380 nan 0.000 0.451 48 Y N -0.666 119.698 120.300 0.106 0.000 2.626 48 Y HA 0.287 4.837 4.550 0.001 0.000 0.248 48 Y C 1.846 177.827 175.900 0.136 0.000 1.147 48 Y CA -0.570 57.587 58.100 0.096 0.000 1.219 48 Y CB 0.314 38.816 38.460 0.069 0.000 1.279 48 Y HN -0.137 nan 8.280 nan 0.000 0.541 49 R N 1.554 122.216 120.500 0.271 0.000 2.139 49 R HA -0.194 4.146 4.340 0.000 0.000 0.243 49 R C 1.445 177.856 176.300 0.185 0.000 1.145 49 R CA 2.314 58.581 56.100 0.277 0.000 0.976 49 R CB -0.183 30.186 30.300 0.115 0.000 0.866 49 R HN 0.437 nan 8.270 nan 0.000 0.449 50 D N -0.321 120.150 120.400 0.119 0.000 2.348 50 D HA -0.142 4.498 4.640 0.000 0.000 0.216 50 D C 0.768 177.128 176.300 0.099 0.000 0.970 50 D CA 0.938 54.988 54.000 0.084 0.000 0.889 50 D CB 0.033 40.861 40.800 0.047 0.000 0.912 50 D HN 0.308 nan 8.370 nan 0.000 0.524 51 K N -0.240 120.241 120.400 0.135 0.000 2.374 51 K HA 0.311 4.631 4.320 0.000 0.000 0.202 51 K C 0.377 177.048 176.600 0.117 0.000 1.040 51 K CA -0.127 56.234 56.287 0.124 0.000 1.085 51 K CB 1.183 33.773 32.500 0.150 0.000 0.873 51 K HN 0.104 nan 8.250 nan 0.000 0.539 52 I N 2.080 122.736 120.570 0.144 0.000 2.316 52 I HA 0.074 4.244 4.170 0.000 0.000 0.286 52 I C 1.295 177.489 176.117 0.127 0.000 1.107 52 I CA -0.255 61.119 61.300 0.124 0.000 1.219 52 I CB 0.740 38.818 38.000 0.129 0.000 1.455 52 I HN 0.041 nan 8.210 nan 0.000 0.498 53 K N 3.222 123.678 120.400 0.095 0.000 2.032 53 K HA -0.068 4.252 4.320 0.000 0.000 0.209 53 K C 0.140 176.800 176.600 0.098 0.000 1.048 53 K CA 1.279 57.620 56.287 0.090 0.000 0.927 53 K CB 0.275 32.818 32.500 0.072 0.000 0.712 53 K HN 0.512 nan 8.250 nan 0.000 0.441 54 T N 0.144 114.750 114.554 0.087 0.000 2.916 54 T HA 0.426 4.776 4.350 0.000 0.000 0.305 54 T C -1.338 173.397 174.700 0.059 0.000 1.119 54 T CA -0.824 61.329 62.100 0.088 0.000 1.008 54 T CB 2.516 71.442 68.868 0.097 0.000 1.129 54 T HN -0.158 nan 8.240 nan 0.000 0.480 55 V N 2.503 122.449 119.914 0.054 0.000 2.487 55 V HA 0.572 4.692 4.120 0.000 0.000 0.298 55 V C -0.454 175.659 176.094 0.032 0.000 1.028 55 V CA -0.720 61.586 62.300 0.010 0.000 0.860 55 V CB 1.864 33.664 31.823 -0.038 0.000 0.991 55 V HN 0.774 nan 8.190 nan 0.000 0.427 56 V N 3.518 123.454 119.914 0.036 0.000 2.513 56 V HA 0.601 4.721 4.120 0.000 0.000 0.299 56 V C 0.174 176.301 176.094 0.055 0.000 1.035 56 V CA -0.285 62.043 62.300 0.047 0.000 0.889 56 V CB 1.955 33.807 31.823 0.048 0.000 0.988 56 V HN 0.863 nan 8.190 nan 0.000 0.440 57 S N 2.069 117.797 115.700 0.047 0.000 2.501 57 S HA 0.393 4.863 4.470 0.000 0.000 0.301 57 S C 0.966 175.602 174.600 0.060 0.000 1.096 57 S CA 0.036 58.267 58.200 0.053 0.000 1.063 57 S CB 1.768 64.987 63.200 0.032 0.000 1.042 57 S HN 0.979 nan 8.310 nan 0.000 0.494 58 S N 2.119 117.872 115.700 0.089 0.000 2.575 58 S HA 0.304 4.774 4.470 0.000 0.000 0.215 58 S C 0.348 174.979 174.600 0.051 0.000 0.966 58 S CA 0.216 58.465 58.200 0.081 0.000 0.911 58 S CB -0.516 62.780 63.200 0.161 0.000 0.780 58 S HN 1.149 nan 8.310 nan 0.000 0.514 59 S N -0.679 115.045 115.700 0.040 0.000 2.567 59 S HA 0.445 4.915 4.470 0.000 0.000 0.270 59 S C -0.032 174.581 174.600 0.022 0.000 1.152 59 S CA -0.736 57.481 58.200 0.029 0.000 0.835 59 S CB 0.971 64.187 63.200 0.027 0.000 1.115 59 S HN -0.088 nan 8.310 nan 0.000 0.459 60 E N 1.357 121.569 120.200 0.019 0.000 2.110 60 E HA -0.144 4.206 4.350 0.000 0.000 0.193 60 E C 1.343 177.951 176.600 0.014 0.000 0.988 60 E CA 1.886 58.295 56.400 0.016 0.000 0.804 60 E CB -0.438 29.271 29.700 0.014 0.000 0.745 60 E HN 0.882 nan 8.360 nan 0.000 0.458 61 D N 0.333 120.739 120.400 0.011 0.000 2.092 61 D HA -0.111 4.530 4.640 0.000 0.000 0.193 61 D C 1.917 178.220 176.300 0.004 0.000 0.994 61 D CA 1.753 55.757 54.000 0.006 0.000 0.828 61 D CB 0.012 40.813 40.800 0.002 0.000 0.963 61 D HN -0.085 nan 8.370 nan 0.000 0.450 62 S N -1.010 114.694 115.700 0.005 0.000 2.382 62 S HA -0.141 4.329 4.470 0.000 0.000 0.228 62 S C 2.005 176.613 174.600 0.013 0.000 1.027 62 S CA 1.482 59.684 58.200 0.003 0.000 0.991 62 S CB -0.500 62.701 63.200 0.003 0.000 0.823 62 S HN 0.395 nan 8.310 nan 0.000 0.469 63 T N 2.130 116.696 114.554 0.020 0.000 2.708 63 T HA -0.057 4.293 4.350 0.000 0.000 0.266 63 T C 1.914 176.635 174.700 0.034 0.000 1.037 63 T CA 1.027 63.144 62.100 0.028 0.000 1.146 63 T CB -0.166 68.717 68.868 0.025 0.000 0.865 63 T HN 0.370 nan 8.240 nan 0.000 0.435 64 R N 0.959 121.473 120.500 0.024 0.000 2.081 64 R HA -0.028 4.312 4.340 0.000 0.000 0.235 64 R C 2.564 178.881 176.300 0.029 0.000 1.131 64 R CA 1.208 57.322 56.100 0.023 0.000 0.960 64 R CB -0.160 30.149 30.300 0.014 0.000 0.856 64 R HN 0.385 nan 8.270 nan 0.000 0.436 65 K N 0.591 121.006 120.400 0.025 0.000 2.057 65 K HA -0.104 4.216 4.320 0.000 0.000 0.207 65 K C 2.133 178.775 176.600 0.070 0.000 1.049 65 K CA 1.155 57.460 56.287 0.029 0.000 0.931 65 K CB -0.140 32.364 32.500 0.007 0.000 0.714 65 K HN 0.106 nan 8.250 nan 0.000 0.440 66 L N 1.081 122.355 121.223 0.085 0.000 2.093 66 L HA -0.190 4.151 4.340 0.000 0.000 0.208 66 L C 2.187 179.184 176.870 0.212 0.000 1.085 66 L CA 1.384 56.327 54.840 0.172 0.000 0.755 66 L CB -0.198 41.926 42.059 0.108 0.000 0.904 66 L HN 0.108 nan 8.230 nan 0.000 0.435 67 K N -0.224 120.247 120.400 0.119 0.000 2.155 67 K HA -0.053 4.268 4.320 0.000 0.000 0.203 67 K C 2.160 178.789 176.600 0.049 0.000 1.052 67 K CA 1.057 57.393 56.287 0.082 0.000 0.948 67 K CB -0.183 32.348 32.500 0.052 0.000 0.728 67 K HN 0.256 nan 8.250 nan 0.000 0.448 68 A N 0.686 123.534 122.820 0.047 0.000 2.015 68 A HA -0.096 4.225 4.320 0.000 0.000 0.219 68 A C 1.641 179.236 177.584 0.019 0.000 1.163 68 A CA 1.184 53.236 52.037 0.026 0.000 0.646 68 A CB -0.092 18.922 19.000 0.023 0.000 0.806 68 A HN 0.102 nan 8.150 nan 0.000 0.448 69 L N -1.479 119.771 121.223 0.046 0.000 2.607 69 L HA 0.314 4.655 4.340 0.000 0.000 0.228 69 L C 1.552 178.341 176.870 -0.134 0.000 1.123 69 L CA 0.901 55.747 54.840 0.010 0.000 0.890 69 L CB -0.307 41.827 42.059 0.125 0.000 1.103 69 L HN 0.604 nan 8.230 nan 0.000 0.468 70 G N -1.362 107.380 108.800 -0.097 0.000 2.131 70 G HA2 -0.288 3.673 3.960 0.000 0.000 0.223 70 G HA3 -0.288 3.673 3.960 0.000 0.000 0.223 70 G C 0.135 174.898 174.900 -0.230 0.000 0.990 70 G CA -0.408 44.592 45.100 -0.168 0.000 0.671 70 G HN 0.130 nan 8.290 nan 0.000 0.521 71 F N 1.261 121.218 119.950 0.013 0.000 2.410 71 F HA 0.514 5.041 4.527 0.001 0.000 0.348 71 F C 0.686 176.493 175.800 0.011 0.000 1.106 71 F CA -0.941 57.069 58.000 0.016 0.000 1.163 71 F CB 1.241 40.254 39.000 0.021 0.000 1.129 71 F HN 0.075 nan 8.300 nan 0.000 0.516 72 D N 2.478 123.005 120.400 0.211 0.000 2.308 72 D HA 0.336 4.976 4.640 0.000 0.000 0.251 72 D C -0.945 175.427 176.300 0.120 0.000 1.127 72 D CA 0.025 54.097 54.000 0.120 0.000 0.876 72 D CB 1.029 41.875 40.800 0.077 0.000 1.176 72 D HN 0.171 nan 8.370 nan 0.000 0.446 73 V N 4.247 124.206 119.914 0.076 0.000 2.483 73 V HA 0.439 4.559 4.120 0.000 0.000 0.295 73 V C 0.046 176.158 176.094 0.030 0.000 1.035 73 V CA -0.796 61.537 62.300 0.054 0.000 0.896 73 V CB 1.775 33.625 31.823 0.046 0.000 0.986 73 V HN 0.422 nan 8.190 nan 0.000 0.447 74 V N 3.049 122.986 119.914 0.038 0.000 2.604 74 V HA 0.326 4.446 4.120 0.000 0.000 0.305 74 V C -0.234 175.892 176.094 0.052 0.000 1.043 74 V CA -0.765 61.554 62.300 0.032 0.000 0.888 74 V CB 2.132 34.001 31.823 0.077 0.000 0.995 74 V HN 1.018 nan 8.190 nan 0.000 0.429 75 D N 2.203 122.631 120.400 0.046 0.000 2.488 75 D HA -0.013 4.627 4.640 0.000 0.000 0.238 75 D C 0.928 177.282 176.300 0.090 0.000 1.138 75 D CA -0.029 54.007 54.000 0.060 0.000 0.873 75 D CB 0.996 41.829 40.800 0.055 0.000 1.183 75 D HN 0.411 nan 8.370 nan 0.000 0.458 76 L N 4.356 125.611 121.223 0.052 0.000 2.079 76 L HA -0.172 4.168 4.340 0.000 0.000 0.210 76 L C 1.592 178.486 176.870 0.041 0.000 1.081 76 L CA 1.703 56.565 54.840 0.035 0.000 0.752 76 L CB -0.726 41.331 42.059 -0.004 0.000 0.896 76 L HN 0.519 nan 8.230 nan 0.000 0.433 77 N N -1.268 117.461 118.700 0.049 0.000 2.104 77 N HA -0.281 4.459 4.740 0.000 0.000 0.190 77 N C 1.909 177.454 175.510 0.058 0.000 1.024 77 N CA 1.952 55.027 53.050 0.042 0.000 0.853 77 N CB -0.473 38.041 38.487 0.046 0.000 1.008 77 N HN 0.498 nan 8.380 nan 0.000 0.424 78 Y N 1.626 121.924 120.300 -0.002 0.000 2.200 78 Y HA -0.068 4.482 4.550 0.000 0.000 0.290 78 Y C 2.439 178.341 175.900 0.003 0.000 1.137 78 Y CA 1.515 59.616 58.100 0.002 0.000 1.163 78 Y CB -0.319 38.144 38.460 0.006 0.000 0.988 78 Y HN 0.050 nan 8.280 nan 0.000 0.518 79 A N -0.347 122.559 122.820 0.142 0.000 1.902 79 A HA 0.195 4.515 4.320 0.000 0.000 0.217 79 A C 2.047 179.618 177.584 -0.021 0.000 1.181 79 A CA 1.961 54.042 52.037 0.074 0.000 0.623 79 A CB -1.432 17.624 19.000 0.092 0.000 0.818 79 A HN 0.854 nan 8.150 nan 0.000 0.443 80 G N -1.157 107.627 108.800 -0.027 0.000 2.833 80 G HA2 -0.191 3.769 3.960 0.000 0.000 0.260 80 G HA3 -0.191 3.769 3.960 0.000 0.000 0.260 80 G C -0.189 174.695 174.900 -0.026 0.000 1.412 80 G CA 0.136 45.210 45.100 -0.042 0.000 0.986 80 G HN 0.487 nan 8.290 nan 0.000 0.556 81 E N 1.039 121.226 120.200 -0.023 0.000 2.249 81 E HA 0.540 4.891 4.350 0.000 0.000 0.280 81 E C 0.200 176.800 176.600 -0.001 0.000 1.016 81 E CA -0.426 55.965 56.400 -0.015 0.000 0.830 81 E CB 1.289 30.981 29.700 -0.012 0.000 1.081 81 E HN 0.434 nan 8.360 nan 0.000 0.395 82 I N 3.444 124.015 120.570 0.001 0.000 2.416 82 I HA -0.029 4.141 4.170 0.000 0.000 0.288 82 I C 1.315 177.456 176.117 0.040 0.000 1.051 82 I CA -0.205 61.111 61.300 0.026 0.000 1.375 82 I CB 0.638 38.657 38.000 0.031 0.000 1.407 82 I HN 0.352 nan 8.210 nan 0.000 0.516 83 D N 4.642 125.069 120.400 0.044 0.000 2.103 83 D HA -0.006 4.635 4.640 0.000 0.000 0.199 83 D C 0.192 176.529 176.300 0.063 0.000 0.978 83 D CA 1.557 55.583 54.000 0.044 0.000 0.829 83 D CB 0.286 41.107 40.800 0.035 0.000 0.981 83 D HN 0.174 nan 8.370 nan 0.000 0.464 84 L N 0.138 121.406 121.223 0.075 0.000 2.482 84 L HA 0.299 4.639 4.340 0.000 0.000 0.269 84 L C -1.853 175.105 176.870 0.146 0.000 0.967 84 L CA -0.974 53.922 54.840 0.093 0.000 0.851 84 L CB 1.825 43.904 42.059 0.034 0.000 1.242 84 L HN -0.164 nan 8.230 nan 0.000 0.404 85 Y N 5.780 126.120 120.300 0.067 0.000 2.335 85 Y HA 0.758 5.309 4.550 0.001 0.000 0.338 85 Y C -0.922 175.081 175.900 0.172 0.000 0.977 85 Y CA -0.858 57.280 58.100 0.064 0.000 1.114 85 Y CB 1.212 39.667 38.460 -0.008 0.000 1.182 85 Y HN 0.544 nan 8.280 nan 0.000 0.463 86 I N 6.416 126.692 120.570 -0.490 0.000 2.418 86 I HA 0.370 4.541 4.170 0.000 0.000 0.287 86 I C -1.019 174.782 176.117 -0.525 0.000 1.008 86 I CA -0.515 60.587 61.300 -0.331 0.000 1.104 86 I CB 1.683 39.562 38.000 -0.203 0.000 1.264 86 I HN 0.559 nan 8.210 nan 0.000 0.438 87 D N 3.315 123.575 120.400 -0.234 0.000 2.599 87 D HA 0.557 5.197 4.640 0.000 0.000 0.252 87 D C -0.352 175.938 176.300 -0.018 0.000 1.232 87 D CA -0.174 53.728 54.000 -0.163 0.000 0.819 87 D CB 2.461 43.170 40.800 -0.151 0.000 1.401 87 D HN 0.553 nan 8.370 nan 0.000 0.429 88 G N -0.493 108.279 108.800 -0.047 0.000 2.531 88 G HA2 0.757 4.718 3.960 0.000 0.000 0.281 88 G HA3 0.757 4.718 3.960 0.000 0.000 0.281 88 G C -0.966 173.883 174.900 -0.085 0.000 1.382 88 G CA 0.098 45.162 45.100 -0.060 0.000 1.045 88 G HN 0.647 nan 8.290 nan 0.000 0.533 89 A N -1.882 120.856 122.820 -0.136 0.000 2.610 89 A HA 0.607 4.927 4.320 0.000 0.000 0.291 89 A C 0.008 177.427 177.584 -0.275 0.000 1.086 89 A CA -0.344 51.570 52.037 -0.204 0.000 0.677 89 A CB 1.003 19.899 19.000 -0.175 0.000 1.278 89 A HN 0.415 nan 8.150 nan 0.000 0.414 90 D N 0.164 120.320 120.400 -0.407 0.000 2.216 90 D HA 0.103 4.743 4.640 0.000 0.000 0.208 90 D C 0.009 176.022 176.300 -0.479 0.000 0.960 90 D CA 1.198 54.774 54.000 -0.706 0.000 0.861 90 D CB 0.640 40.568 40.800 -1.453 0.000 0.985 90 D HN 0.653 nan 8.370 nan 0.000 0.493 91 E N -0.698 119.329 120.200 -0.289 0.000 2.383 91 E HA 0.431 4.782 4.350 0.000 0.000 0.275 91 E C -1.491 175.050 176.600 -0.099 0.000 0.918 91 E CA -0.628 55.687 56.400 -0.141 0.000 0.764 91 E CB 3.305 32.968 29.700 -0.061 0.000 1.252 91 E HN -0.049 nan 8.360 nan 0.000 0.449 92 C N 2.931 122.188 119.300 -0.072 0.000 2.535 92 C HA 0.506 4.967 4.460 0.000 0.000 0.319 92 C C -0.516 174.448 174.990 -0.044 0.000 1.171 92 C CA -0.552 58.432 59.018 -0.057 0.000 1.394 92 C CB -0.029 27.664 27.740 -0.079 0.000 1.990 92 C HN 0.932 nan 8.230 nan 0.000 0.466 93 N N 3.357 122.039 118.700 -0.031 0.000 2.620 93 N HA 0.315 5.055 4.740 0.000 0.000 0.307 93 N C 0.514 175.969 175.510 -0.092 0.000 1.316 93 N CA -0.412 52.609 53.050 -0.049 0.000 0.931 93 N CB 0.119 38.590 38.487 -0.026 0.000 1.116 93 N HN 0.630 nan 8.380 nan 0.000 0.573 94 N N -1.424 117.167 118.700 -0.182 0.000 2.494 94 N HA -0.059 4.682 4.740 0.000 0.000 0.182 94 N C -0.052 175.279 175.510 -0.299 0.000 1.076 94 N CA 0.668 53.555 53.050 -0.271 0.000 0.908 94 N CB -0.199 38.073 38.487 -0.358 0.000 0.967 94 N HN 0.596 nan 8.380 nan 0.000 0.449 95 H N 0.281 119.347 119.070 -0.005 0.000 2.505 95 H HA 0.267 4.824 4.556 0.001 0.000 0.286 95 H C -0.114 175.212 175.328 -0.004 0.000 1.072 95 H CA -0.243 55.804 56.048 -0.002 0.000 1.141 95 H CB 0.382 30.149 29.762 0.008 0.000 1.550 95 H HN -0.070 nan 8.280 nan 0.000 0.547 96 K N 0.640 121.071 120.400 0.051 0.000 3.088 96 K HA -0.217 4.103 4.320 0.000 0.000 0.273 96 K C -0.782 175.847 176.600 0.048 0.000 1.111 96 K CA 0.638 56.930 56.287 0.008 0.000 0.803 96 K CB -1.377 31.111 32.500 -0.021 0.000 1.226 96 K HN 0.587 nan 8.250 nan 0.000 0.485 97 E N 0.647 120.896 120.200 0.082 0.000 2.266 97 E HA 0.521 4.871 4.350 0.000 0.000 0.277 97 E C -0.032 176.618 176.600 0.084 0.000 1.018 97 E CA -0.505 55.964 56.400 0.114 0.000 0.840 97 E CB 1.043 30.819 29.700 0.128 0.000 1.082 97 E HN 0.136 nan 8.360 nan 0.000 0.395 98 L N 2.582 123.880 121.223 0.125 0.000 2.354 98 L HA 0.576 4.917 4.340 0.000 0.000 0.264 98 L C -0.441 176.473 176.870 0.074 0.000 1.008 98 L CA -0.962 53.909 54.840 0.052 0.000 0.819 98 L CB 1.496 43.548 42.059 -0.012 0.000 1.339 98 L HN 0.399 nan 8.230 nan 0.000 0.420 99 I N 1.748 122.313 120.570 -0.009 0.000 2.354 99 I HA 0.416 4.586 4.170 0.000 0.000 0.292 99 I C -0.318 175.717 176.117 -0.136 0.000 0.989 99 I CA -0.398 60.904 61.300 0.002 0.000 1.188 99 I CB 1.573 39.593 38.000 0.033 0.000 1.342 99 I HN 0.580 nan 8.210 nan 0.000 0.457 100 K N 2.935 123.276 120.400 -0.097 0.000 2.466 100 K HA 0.691 5.011 4.320 0.000 0.000 0.260 100 K C 0.230 176.832 176.600 0.005 0.000 1.011 100 K CA -0.532 55.631 56.287 -0.207 0.000 0.871 100 K CB 2.227 34.341 32.500 -0.643 0.000 1.404 100 K HN 0.752 nan 8.250 nan 0.000 0.450 101 G N -0.277 108.523 108.800 -0.000 0.000 2.184 101 G HA2 -0.202 3.758 3.960 0.000 0.000 0.206 101 G HA3 -0.202 3.758 3.960 0.000 0.000 0.206 101 G C 0.839 175.800 174.900 0.102 0.000 0.995 101 G CA 0.175 45.323 45.100 0.081 0.000 0.651 101 G HN 0.781 nan 8.290 nan 0.000 0.511 102 G N 0.715 109.582 108.800 0.111 0.000 2.450 102 G HA2 0.195 4.155 3.960 0.000 0.000 0.220 102 G HA3 0.195 4.155 3.960 0.000 0.000 0.220 102 G C 1.515 176.491 174.900 0.127 0.000 1.130 102 G CA 1.563 46.801 45.100 0.231 0.000 0.760 102 G HN 1.527 nan 8.290 nan 0.000 0.557 103 G N -1.078 107.758 108.800 0.060 0.000 3.233 103 G HA2 0.437 4.397 3.960 0.000 0.000 0.227 103 G HA3 0.437 4.397 3.960 0.000 0.000 0.227 103 G C 1.066 175.989 174.900 0.038 0.000 1.175 103 G CA 0.826 45.950 45.100 0.040 0.000 0.781 103 G HN 1.323 nan 8.290 nan 0.000 0.542 104 A N -1.572 121.279 122.820 0.050 0.000 3.172 104 A HA -0.057 4.264 4.320 0.000 0.000 0.263 104 A C 1.631 179.245 177.584 0.049 0.000 1.215 104 A CA 1.458 53.523 52.037 0.047 0.000 1.065 104 A CB -1.602 17.417 19.000 0.032 0.000 1.148 104 A HN 1.617 nan 8.150 nan 0.000 0.904 105 A N -0.195 122.656 122.820 0.052 0.000 2.545 105 A HA 0.563 4.884 4.320 0.000 0.000 0.277 105 A C 1.485 179.119 177.584 0.083 0.000 1.301 105 A CA 0.597 52.668 52.037 0.056 0.000 0.935 105 A CB -0.832 18.195 19.000 0.046 0.000 1.093 105 A HN 1.681 nan 8.150 nan 0.000 0.519 106 L N -2.947 118.341 121.223 0.108 0.000 2.079 106 L HA -0.082 4.258 4.340 0.000 0.000 0.210 106 L C 1.980 178.950 176.870 0.166 0.000 1.081 106 L CA 2.223 57.178 54.840 0.192 0.000 0.752 106 L CB -1.520 40.672 42.059 0.222 0.000 0.896 106 L HN 0.124 nan 8.230 nan 0.000 0.433 107 T N 0.156 114.758 114.554 0.079 0.000 2.701 107 T HA -0.079 4.271 4.350 0.000 0.000 0.263 107 T C 2.055 176.755 174.700 -0.001 0.000 1.040 107 T CA 1.760 63.874 62.100 0.023 0.000 1.147 107 T CB -0.182 68.693 68.868 0.012 0.000 0.865 107 T HN 0.385 nan 8.240 nan 0.000 0.426 108 R N 0.872 121.379 120.500 0.012 0.000 2.148 108 R HA -0.007 4.333 4.340 0.000 0.000 0.227 108 R C 2.458 178.738 176.300 -0.033 0.000 1.103 108 R CA 1.010 57.102 56.100 -0.013 0.000 0.983 108 R CB -0.151 30.151 30.300 0.004 0.000 0.874 108 R HN 0.552 nan 8.270 nan 0.000 0.451 109 E N 0.769 120.993 120.200 0.039 0.000 2.077 109 E HA -0.193 4.157 4.350 0.000 0.000 0.193 109 E C 1.905 178.507 176.600 0.004 0.000 0.989 109 E CA 1.092 57.532 56.400 0.067 0.000 0.800 109 E CB 0.048 29.861 29.700 0.189 0.000 0.746 109 E HN 0.183 nan 8.360 nan 0.000 0.452 110 K N 0.736 121.180 120.400 0.072 0.000 2.097 110 K HA -0.105 4.216 4.320 0.000 0.000 0.205 110 K C 2.064 178.517 176.600 -0.245 0.000 1.050 110 K CA 0.795 56.964 56.287 -0.198 0.000 0.938 110 K CB 0.002 32.218 32.500 -0.473 0.000 0.718 110 K HN 0.039 nan 8.250 nan 0.000 0.442 111 I N 0.520 120.977 120.570 -0.189 0.000 2.163 111 I HA -0.404 3.766 4.170 0.000 0.000 0.243 111 I C 2.398 178.367 176.117 -0.247 0.000 1.085 111 I CA 1.026 62.219 61.300 -0.179 0.000 1.347 111 I CB -0.318 37.609 38.000 -0.121 0.000 1.044 111 I HN 0.322 nan 8.210 nan 0.000 0.408 112 C N -0.021 119.064 119.300 -0.358 0.000 2.413 112 C HA -0.143 4.317 4.460 0.000 0.000 0.276 112 C C 2.907 177.483 174.990 -0.691 0.000 1.236 112 C CA 0.707 59.377 59.018 -0.581 0.000 1.735 112 C CB -0.737 26.430 27.740 -0.956 0.000 2.031 112 C HN 0.363 nan 8.230 nan 0.000 0.474 113 V N 1.412 120.877 119.914 -0.748 0.000 2.287 113 V HA -0.262 3.858 4.120 0.000 0.000 0.248 113 V C 2.721 178.678 176.094 -0.227 0.000 1.053 113 V CA 2.322 64.321 62.300 -0.501 0.000 1.027 113 V CB -1.340 30.240 31.823 -0.406 0.000 0.646 113 V HN 0.619 nan 8.190 nan 0.000 0.447 114 A N -0.153 122.543 122.820 -0.208 0.000 1.940 114 A HA -0.114 4.206 4.320 0.000 0.000 0.219 114 A C 2.144 179.667 177.584 -0.101 0.000 1.176 114 A CA 2.136 54.095 52.037 -0.131 0.000 0.631 114 A CB -0.585 18.333 19.000 -0.137 0.000 0.814 114 A HN 0.667 nan 8.150 nan 0.000 0.446 115 A N -1.427 121.316 122.820 -0.127 0.000 2.307 115 A HA 0.643 4.963 4.320 0.000 0.000 0.218 115 A C 0.948 178.494 177.584 -0.064 0.000 1.228 115 A CA 0.606 52.590 52.037 -0.088 0.000 0.857 115 A CB -0.598 18.348 19.000 -0.091 0.000 0.897 115 A HN 0.936 nan 8.150 nan 0.000 0.495 116 A N 0.053 122.836 122.820 -0.062 0.000 2.292 116 A HA 0.557 4.877 4.320 0.000 0.000 0.319 116 A C 0.895 178.506 177.584 0.045 0.000 1.206 116 A CA -0.587 51.453 52.037 0.005 0.000 0.835 116 A CB 0.593 19.616 19.000 0.038 0.000 1.164 116 A HN 0.314 nan 8.150 nan 0.000 0.505 117 K N 0.830 121.261 120.400 0.052 0.000 2.097 117 K HA -0.056 4.264 4.320 0.000 0.000 0.205 117 K C 0.502 177.150 176.600 0.080 0.000 1.050 117 K CA 1.188 57.506 56.287 0.052 0.000 0.938 117 K CB 0.070 32.593 32.500 0.039 0.000 0.718 117 K HN 0.597 nan 8.250 nan 0.000 0.442 118 K N 0.472 120.939 120.400 0.113 0.000 2.535 118 K HA 0.155 4.475 4.320 0.000 0.000 0.250 118 K C -1.937 174.816 176.600 0.255 0.000 0.948 118 K CA -0.582 55.790 56.287 0.141 0.000 0.796 118 K CB 1.217 33.768 32.500 0.086 0.000 1.216 118 K HN -0.189 nan 8.250 nan 0.000 0.432 119 F N 6.924 126.928 119.950 0.090 0.000 2.375 119 F HA 0.482 5.009 4.527 0.000 0.000 0.361 119 F C -1.108 174.729 175.800 0.062 0.000 1.117 119 F CA -1.430 56.651 58.000 0.136 0.000 1.037 119 F CB 0.473 39.586 39.000 0.188 0.000 1.192 119 F HN 0.356 nan 8.300 nan 0.000 0.452 120 I N 6.698 127.326 120.570 0.096 0.000 2.315 120 I HA 0.188 4.358 4.170 0.000 0.000 0.291 120 I C -0.292 175.646 176.117 -0.298 0.000 1.006 120 I CA -0.604 60.591 61.300 -0.176 0.000 1.265 120 I CB 1.080 39.031 38.000 -0.082 0.000 1.387 120 I HN 0.600 nan 8.210 nan 0.000 0.475 121 C N 8.723 127.702 119.300 -0.534 0.000 2.307 121 C HA 0.600 5.060 4.460 0.000 0.000 0.340 121 C C 0.227 175.099 174.990 -0.197 0.000 1.275 121 C CA -0.630 58.163 59.018 -0.375 0.000 1.811 121 C CB -0.718 26.723 27.740 -0.498 0.000 2.372 121 C HN 0.690 nan 8.230 nan 0.000 0.531 122 I N 6.971 127.468 120.570 -0.121 0.000 2.362 122 I HA 0.754 4.925 4.170 0.000 0.000 0.289 122 I C -0.380 175.688 176.117 -0.082 0.000 0.994 122 I CA -0.453 60.789 61.300 -0.096 0.000 1.158 122 I CB 1.007 38.962 38.000 -0.074 0.000 1.315 122 I HN 0.717 nan 8.210 nan 0.000 0.451 123 I N 2.013 122.534 120.570 -0.082 0.000 2.994 123 I HA 0.689 4.859 4.170 0.000 0.000 0.306 123 I C -1.185 174.893 176.117 -0.065 0.000 1.195 123 I CA -0.810 60.444 61.300 -0.075 0.000 1.001 123 I CB 2.299 40.245 38.000 -0.089 0.000 1.244 123 I HN 0.748 nan 8.210 nan 0.000 0.437 124 D N 1.601 121.967 120.400 -0.056 0.000 2.388 124 D HA 0.168 4.808 4.640 0.000 0.000 0.254 124 D C 0.640 176.911 176.300 -0.049 0.000 1.111 124 D CA -0.586 53.383 54.000 -0.052 0.000 0.993 124 D CB 1.399 42.173 40.800 -0.043 0.000 1.118 124 D HN 0.793 nan 8.370 nan 0.000 0.502 125 E N -0.370 119.804 120.200 -0.042 0.000 2.204 125 E HA -0.220 4.130 4.350 0.000 0.000 0.195 125 E C 1.571 178.152 176.600 -0.031 0.000 0.990 125 E CA 1.159 57.536 56.400 -0.038 0.000 0.821 125 E CB -0.032 29.648 29.700 -0.033 0.000 0.750 125 E HN 0.558 nan 8.360 nan 0.000 0.477 126 S N 0.181 115.866 115.700 -0.025 0.000 2.469 126 S HA -0.092 4.378 4.470 0.000 0.000 0.238 126 S C 1.535 176.123 174.600 -0.020 0.000 0.998 126 S CA 0.594 58.786 58.200 -0.014 0.000 0.957 126 S CB -0.024 63.175 63.200 -0.002 0.000 0.764 126 S HN 0.121 nan 8.310 nan 0.000 0.514 127 K N 0.878 121.252 120.400 -0.042 0.000 2.400 127 K HA 0.232 4.552 4.320 0.000 0.000 0.194 127 K C 0.528 177.093 176.600 -0.058 0.000 1.033 127 K CA 0.298 56.546 56.287 -0.066 0.000 1.021 127 K CB -0.200 32.241 32.500 -0.099 0.000 0.808 127 K HN 0.369 nan 8.250 nan 0.000 0.505 128 K N 2.150 122.521 120.400 -0.047 0.000 2.312 128 K HA 0.131 4.452 4.320 0.000 0.000 0.287 128 K C -0.380 176.201 176.600 -0.032 0.000 1.062 128 K CA -0.340 55.920 56.287 -0.045 0.000 0.934 128 K CB 0.556 33.028 32.500 -0.047 0.000 1.027 128 K HN -0.059 nan 8.250 nan 0.000 0.478 129 V N 1.024 120.919 119.914 -0.031 0.000 3.141 129 V HA 0.549 4.669 4.120 0.000 0.000 0.312 129 V C 0.060 176.136 176.094 -0.031 0.000 1.157 129 V CA -0.770 61.518 62.300 -0.020 0.000 1.041 129 V CB 2.253 34.075 31.823 -0.003 0.000 1.071 129 V HN 0.735 nan 8.190 nan 0.000 0.441 130 N N 0.026 118.711 118.700 -0.024 0.000 2.415 130 N HA 0.158 4.898 4.740 0.000 0.000 0.174 130 N C 0.147 175.644 175.510 -0.022 0.000 1.048 130 N CA 0.836 53.865 53.050 -0.035 0.000 0.895 130 N CB 0.585 39.054 38.487 -0.030 0.000 1.036 130 N HN 0.849 nan 8.380 nan 0.000 0.449 131 T N 1.481 116.034 114.554 -0.002 0.000 2.928 131 T HA 0.437 4.787 4.350 0.000 0.000 0.296 131 T C 0.153 174.867 174.700 0.024 0.000 1.000 131 T CA -0.604 61.505 62.100 0.014 0.000 0.989 131 T CB 2.095 70.974 68.868 0.019 0.000 1.005 131 T HN -0.109 nan 8.240 nan 0.000 0.442 132 L N 2.044 123.286 121.223 0.033 0.000 2.467 132 L HA 0.521 4.861 4.340 0.000 0.000 0.270 132 L C 1.507 178.407 176.870 0.050 0.000 1.205 132 L CA 0.432 55.298 54.840 0.043 0.000 0.828 132 L CB 0.317 42.407 42.059 0.051 0.000 1.101 132 L HN 1.068 nan 8.230 nan 0.000 0.479 133 G N 0.788 109.626 108.800 0.064 0.000 2.367 133 G HA2 -0.243 3.717 3.960 0.000 0.000 0.181 133 G HA3 -0.243 3.717 3.960 0.000 0.000 0.181 133 G C 0.815 175.748 174.900 0.055 0.000 1.000 133 G CA 0.190 45.323 45.100 0.056 0.000 0.693 133 G HN 0.714 nan 8.290 nan 0.000 0.480 134 N N -0.432 118.312 118.700 0.074 0.000 2.058 134 N HA -0.016 4.724 4.740 0.000 0.000 0.191 134 N C 0.748 176.304 175.510 0.077 0.000 1.037 134 N CA 0.465 53.562 53.050 0.077 0.000 0.848 134 N CB -0.046 38.490 38.487 0.081 0.000 1.021 134 N HN 0.346 nan 8.380 nan 0.000 0.422 135 F N 3.199 123.130 119.950 -0.032 0.000 2.538 135 F HA 0.176 4.703 4.527 0.000 0.000 0.371 135 F C -1.823 173.890 175.800 -0.145 0.000 1.087 135 F CA -1.965 55.995 58.000 -0.066 0.000 1.250 135 F CB 0.528 39.499 39.000 -0.049 0.000 1.110 135 F HN 0.108 nan 8.300 nan 0.000 0.570 136 P HA -0.033 nan 4.420 nan 0.000 0.268 136 P C -0.740 176.436 177.300 -0.206 0.000 1.204 136 P CA -0.200 62.514 63.100 -0.642 0.000 0.768 136 P CB 0.909 31.855 31.700 -1.257 0.000 0.842 137 L N 6.750 127.901 121.223 -0.119 0.000 2.385 137 L HA 0.319 4.659 4.340 0.000 0.000 0.281 137 L C -2.383 174.494 176.870 0.011 0.000 1.106 137 L CA -1.985 52.865 54.840 0.017 0.000 0.856 137 L CB -0.147 41.926 42.059 0.024 0.000 1.186 137 L HN 0.209 nan 8.230 nan 0.000 0.453 138 P HA 0.311 nan 4.420 nan 0.000 0.276 138 P C -1.014 176.330 177.300 0.074 0.000 1.230 138 P CA 0.180 63.322 63.100 0.070 0.000 0.776 138 P CB 0.674 32.442 31.700 0.113 0.000 0.888 139 I N 1.548 122.154 120.570 0.060 0.000 2.478 139 I HA 0.276 4.446 4.170 0.000 0.000 0.287 139 I C 0.269 176.424 176.117 0.063 0.000 1.042 139 I CA -0.786 60.550 61.300 0.059 0.000 1.067 139 I CB 2.185 40.214 38.000 0.048 0.000 1.233 139 I HN 0.273 nan 8.210 nan 0.000 0.431 140 E N 6.669 126.905 120.200 0.060 0.000 2.229 140 E HA 0.521 4.871 4.350 0.000 0.000 0.283 140 E C -1.149 175.485 176.600 0.056 0.000 1.030 140 E CA -0.589 55.847 56.400 0.060 0.000 0.836 140 E CB 1.448 31.180 29.700 0.053 0.000 1.068 140 E HN 0.481 nan 8.360 nan 0.000 0.401 141 V N 2.298 122.251 119.914 0.066 0.000 2.962 141 V HA 0.465 4.585 4.120 0.000 0.000 0.313 141 V C -0.111 176.018 176.094 0.060 0.000 1.099 141 V CA -1.190 61.148 62.300 0.065 0.000 0.971 141 V CB 1.536 33.404 31.823 0.076 0.000 1.028 141 V HN 0.565 nan 8.190 nan 0.000 0.430 142 I N 4.196 124.796 120.570 0.050 0.000 2.668 142 I HA 0.143 4.313 4.170 0.000 0.000 0.285 142 I C -1.161 174.981 176.117 0.041 0.000 1.168 142 I CA -1.400 59.923 61.300 0.039 0.000 1.424 142 I CB 0.872 38.889 38.000 0.028 0.000 1.377 142 I HN 0.575 nan 8.210 nan 0.000 0.560 143 P HA -0.217 nan 4.420 nan 0.000 0.216 143 P C 1.936 179.241 177.300 0.008 0.000 1.154 143 P CA 1.371 64.486 63.100 0.025 0.000 0.865 143 P CB 0.097 31.810 31.700 0.021 0.000 0.789 144 M N -0.890 118.716 119.600 0.009 0.000 2.202 144 M HA -0.156 4.325 4.480 0.000 0.000 0.262 144 M C 1.648 177.959 176.300 0.019 0.000 1.063 144 M CA 2.163 57.465 55.300 0.003 0.000 1.097 144 M CB -0.294 32.303 32.600 -0.004 0.000 1.382 144 M HN -0.109 nan 8.290 nan 0.000 0.413 145 A N -0.147 122.698 122.820 0.041 0.000 2.218 145 A HA -0.031 4.289 4.320 0.000 0.000 0.209 145 A C 1.977 179.636 177.584 0.124 0.000 1.168 145 A CA 0.496 52.591 52.037 0.097 0.000 0.804 145 A CB -0.640 18.426 19.000 0.110 0.000 0.834 145 A HN 0.636 nan 8.150 nan 0.000 0.482 146 R N 0.378 120.916 120.500 0.063 0.000 2.112 146 R HA -0.185 4.155 4.340 0.000 0.000 0.242 146 R C 1.984 178.309 176.300 0.041 0.000 1.137 146 R CA 2.390 58.516 56.100 0.043 0.000 0.944 146 R CB -0.382 29.907 30.300 -0.018 0.000 0.857 146 R HN 0.433 nan 8.270 nan 0.000 0.435 147 S N -0.408 115.312 115.700 0.034 0.000 2.383 147 S HA -0.154 4.316 4.470 0.000 0.000 0.227 147 S C 1.464 176.098 174.600 0.057 0.000 1.026 147 S CA 1.127 59.344 58.200 0.029 0.000 0.981 147 S CB -0.487 62.724 63.200 0.018 0.000 0.818 147 S HN 0.509 nan 8.310 nan 0.000 0.472 148 Y N 2.398 122.694 120.300 -0.006 0.000 2.097 148 Y HA -0.152 4.398 4.550 -0.000 0.000 0.282 148 Y C 1.868 177.772 175.900 0.006 0.000 1.152 148 Y CA 1.365 59.465 58.100 -0.000 0.000 1.136 148 Y CB -0.535 37.924 38.460 -0.002 0.000 0.975 148 Y HN 0.159 nan 8.280 nan 0.000 0.498 149 I N 0.500 120.998 120.570 -0.119 0.000 2.226 149 I HA -0.345 3.825 4.170 0.000 0.000 0.245 149 I C 2.757 178.783 176.117 -0.152 0.000 1.100 149 I CA 1.231 62.422 61.300 -0.181 0.000 1.374 149 I CB -0.897 37.115 38.000 0.019 0.000 1.057 149 I HN 0.402 nan 8.210 nan 0.000 0.413 150 A N 1.086 123.865 122.820 -0.068 0.000 1.892 150 A HA -0.271 4.049 4.320 0.000 0.000 0.218 150 A C 2.397 179.934 177.584 -0.080 0.000 1.188 150 A CA 1.922 53.934 52.037 -0.041 0.000 0.631 150 A CB -0.724 18.276 19.000 -0.002 0.000 0.822 150 A HN 0.344 nan 8.150 nan 0.000 0.447 151 R N -1.013 119.416 120.500 -0.119 0.000 2.091 151 R HA -0.153 4.188 4.340 0.000 0.000 0.238 151 R C 2.358 178.559 176.300 -0.165 0.000 1.136 151 R CA 1.491 57.516 56.100 -0.124 0.000 0.959 151 R CB -0.309 29.920 30.300 -0.117 0.000 0.856 151 R HN 0.561 nan 8.270 nan 0.000 0.437 152 Q N 0.372 120.003 119.800 -0.282 0.000 2.167 152 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 152 Q C 2.164 178.089 176.000 -0.127 0.000 0.970 152 Q CA 1.197 56.852 55.803 -0.246 0.000 0.855 152 Q CB -0.076 28.438 28.738 -0.373 0.000 0.911 152 Q HN 0.425 nan 8.270 nan 0.000 0.438 153 I N -0.118 120.391 120.570 -0.101 0.000 2.353 153 I HA -0.198 3.973 4.170 0.000 0.000 0.248 153 I C 2.171 178.271 176.117 -0.027 0.000 1.119 153 I CA 0.456 61.728 61.300 -0.046 0.000 1.417 153 I CB -0.130 37.856 38.000 -0.024 0.000 1.078 153 I HN -0.063 nan 8.210 nan 0.000 0.421 154 V N 0.923 120.818 119.914 -0.031 0.000 2.332 154 V HA -0.318 3.803 4.120 0.000 0.000 0.248 154 V C 2.360 178.443 176.094 -0.018 0.000 1.055 154 V CA 1.851 64.141 62.300 -0.017 0.000 1.038 154 V CB -0.762 31.050 31.823 -0.018 0.000 0.651 154 V HN 0.401 nan 8.190 nan 0.000 0.450 155 K N -0.199 120.181 120.400 -0.032 0.000 2.147 155 K HA -0.080 4.240 4.320 0.000 0.000 0.205 155 K C 1.897 178.487 176.600 -0.016 0.000 1.049 155 K CA 1.182 57.453 56.287 -0.026 0.000 0.936 155 K CB -0.232 32.245 32.500 -0.037 0.000 0.722 155 K HN 0.396 nan 8.250 nan 0.000 0.446 156 L N -0.532 120.681 121.223 -0.017 0.000 2.554 156 L HA 0.037 4.377 4.340 0.000 0.000 0.226 156 L C 1.206 178.077 176.870 0.002 0.000 1.137 156 L CA 0.534 55.370 54.840 -0.007 0.000 0.863 156 L CB 0.006 42.060 42.059 -0.007 0.000 0.985 156 L HN 0.497 nan 8.230 nan 0.000 0.451 157 G N -0.500 108.302 108.800 0.003 0.000 2.176 157 G HA2 -0.198 3.763 3.960 0.000 0.000 0.232 157 G HA3 -0.198 3.763 3.960 0.000 0.000 0.232 157 G C 0.504 175.416 174.900 0.020 0.000 0.986 157 G CA -0.257 44.849 45.100 0.011 0.000 0.643 157 G HN 0.491 nan 8.290 nan 0.000 0.522 158 G N -0.684 108.129 108.800 0.021 0.000 2.504 158 G HA2 0.557 4.518 3.960 0.000 0.000 0.288 158 G HA3 0.557 4.518 3.960 0.000 0.000 0.288 158 G C -0.148 174.781 174.900 0.049 0.000 1.182 158 G CA -0.358 44.764 45.100 0.037 0.000 0.894 158 G HN 0.373 nan 8.290 nan 0.000 0.521 159 Q N 1.349 121.201 119.800 0.088 0.000 2.456 159 Q HA 0.244 4.585 4.340 0.000 0.000 0.252 159 Q C -2.428 173.663 176.000 0.151 0.000 1.042 159 Q CA -1.743 54.121 55.803 0.102 0.000 0.766 159 Q CB 2.512 31.310 28.738 0.100 0.000 1.196 159 Q HN 0.374 nan 8.270 nan 0.000 0.504 160 P HA 0.101 nan 4.420 nan 0.000 0.281 160 P C -0.699 176.683 177.300 0.138 0.000 1.252 160 P CA -0.176 62.989 63.100 0.108 0.000 0.778 160 P CB 1.225 32.963 31.700 0.064 0.000 0.895 161 V N 5.419 125.440 119.914 0.179 0.000 2.407 161 V HA 0.138 4.259 4.120 0.000 0.000 0.291 161 V C -0.198 175.994 176.094 0.164 0.000 1.018 161 V CA -0.948 61.456 62.300 0.174 0.000 0.842 161 V CB 1.004 32.956 31.823 0.216 0.000 0.996 161 V HN 0.458 nan 8.190 nan 0.000 0.426 162 Y N 5.409 125.739 120.300 0.051 0.000 2.632 162 Y HA 0.171 4.721 4.550 0.000 0.000 0.329 162 Y C 0.776 176.701 175.900 0.042 0.000 1.174 162 Y CA -0.109 58.016 58.100 0.041 0.000 1.469 162 Y CB 0.279 38.757 38.460 0.030 0.000 1.242 162 Y HN 0.644 nan 8.280 nan 0.000 0.540 163 R N 6.279 126.488 120.500 -0.484 0.000 2.309 163 R HA 0.057 4.397 4.340 0.000 0.000 0.331 163 R C -0.359 175.449 176.300 -0.821 0.000 1.116 163 R CA -0.394 55.426 56.100 -0.467 0.000 0.970 163 R CB 0.049 30.216 30.300 -0.222 0.000 1.024 163 R HN 0.719 nan 8.270 nan 0.000 0.472 164 E N 3.278 123.127 120.200 -0.586 0.000 2.413 164 E HA -0.113 4.238 4.350 0.000 0.000 0.263 164 E C 0.179 176.651 176.600 -0.214 0.000 1.015 164 E CA 0.454 56.614 56.400 -0.400 0.000 0.916 164 E CB 0.626 30.245 29.700 -0.134 0.000 0.947 164 E HN 0.585 nan 8.360 nan 0.000 0.440 165 Q N -0.544 119.197 119.800 -0.097 0.000 2.480 165 Q HA -0.165 4.175 4.340 0.000 0.000 0.265 165 Q C -0.731 175.249 176.000 -0.033 0.000 1.072 165 Q CA 0.953 56.740 55.803 -0.026 0.000 1.018 165 Q CB -1.590 27.138 28.738 -0.016 0.000 1.433 165 Q HN 0.368 nan 8.270 nan 0.000 0.513 166 T N 0.576 115.094 114.554 -0.060 0.000 2.847 166 T HA 0.705 5.055 4.350 0.000 0.000 0.291 166 T C -0.213 174.498 174.700 0.018 0.000 0.998 166 T CA -0.459 61.621 62.100 -0.032 0.000 0.967 166 T CB 1.035 69.865 68.868 -0.063 0.000 0.954 166 T HN 0.155 nan 8.240 nan 0.000 0.441 167 I N 3.254 123.844 120.570 0.033 0.000 2.433 167 I HA 0.365 4.535 4.170 0.000 0.000 0.292 167 I C 1.107 177.246 176.117 0.036 0.000 1.001 167 I CA -0.872 60.457 61.300 0.048 0.000 1.119 167 I CB 2.154 40.184 38.000 0.049 0.000 1.289 167 I HN 0.644 nan 8.210 nan 0.000 0.438 168 T N -0.093 114.485 114.554 0.040 0.000 2.766 168 T HA 0.096 4.446 4.350 0.000 0.000 0.295 168 T C 0.788 175.505 174.700 0.029 0.000 1.024 168 T CA -0.569 61.552 62.100 0.034 0.000 1.018 168 T CB 0.806 69.697 68.868 0.039 0.000 1.002 168 T HN 0.485 nan 8.240 nan 0.000 0.532 169 D N 0.599 121.014 120.400 0.026 0.000 2.265 169 D HA -0.099 4.542 4.640 0.000 0.000 0.208 169 D C 1.357 177.669 176.300 0.020 0.000 0.977 169 D CA 0.962 54.975 54.000 0.022 0.000 0.871 169 D CB -0.149 40.663 40.800 0.020 0.000 0.925 169 D HN 0.558 nan 8.370 nan 0.000 0.485 170 N N -0.389 118.324 118.700 0.022 0.000 2.280 170 N HA 0.091 4.831 4.740 0.000 0.000 0.192 170 N C 1.302 176.825 175.510 0.022 0.000 1.109 170 N CA 0.693 53.755 53.050 0.019 0.000 0.855 170 N CB 1.311 39.809 38.487 0.018 0.000 0.974 170 N HN 0.182 nan 8.380 nan 0.000 0.482 171 G N 0.873 109.689 108.800 0.027 0.000 2.143 171 G HA2 -0.235 3.725 3.960 0.000 0.000 0.249 171 G HA3 -0.235 3.725 3.960 0.000 0.000 0.249 171 G C 0.068 174.991 174.900 0.038 0.000 0.981 171 G CA -0.183 44.934 45.100 0.030 0.000 0.665 171 G HN 0.290 nan 8.290 nan 0.000 0.528 172 N N -0.779 117.947 118.700 0.043 0.000 2.604 172 N HA 0.742 5.482 4.740 0.000 0.000 0.297 172 N C 0.439 175.996 175.510 0.078 0.000 1.266 172 N CA 0.272 53.355 53.050 0.055 0.000 0.961 172 N CB 1.862 40.378 38.487 0.048 0.000 1.166 172 N HN 0.778 nan 8.380 nan 0.000 0.601 173 V N -2.126 117.849 119.914 0.102 0.000 3.019 173 V HA 0.640 4.760 4.120 0.000 0.000 0.317 173 V C -0.451 175.722 176.094 0.132 0.000 1.094 173 V CA -0.832 61.561 62.300 0.154 0.000 1.000 173 V CB 1.916 33.907 31.823 0.279 0.000 1.060 173 V HN 0.340 nan 8.190 nan 0.000 0.443 174 I N 2.481 123.126 120.570 0.125 0.000 2.404 174 I HA 0.499 4.669 4.170 0.000 0.000 0.293 174 I C -0.485 175.699 176.117 0.112 0.000 0.992 174 I CA -0.506 60.845 61.300 0.085 0.000 1.149 174 I CB 1.594 39.613 38.000 0.032 0.000 1.315 174 I HN 0.568 nan 8.210 nan 0.000 0.446 175 L N 5.293 126.577 121.223 0.101 0.000 2.296 175 L HA 0.392 4.732 4.340 0.000 0.000 0.286 175 L C -0.314 176.583 176.870 0.045 0.000 1.023 175 L CA -0.574 54.324 54.840 0.096 0.000 0.812 175 L CB 1.332 43.448 42.059 0.095 0.000 1.223 175 L HN 0.436 nan 8.230 nan 0.000 0.421 176 D N 3.351 123.766 120.400 0.026 0.000 2.274 176 D HA 0.293 4.933 4.640 0.000 0.000 0.239 176 D C -0.541 175.708 176.300 -0.084 0.000 1.104 176 D CA -0.155 53.803 54.000 -0.070 0.000 0.840 176 D CB 2.678 43.402 40.800 -0.127 0.000 1.100 176 D HN 0.054 nan 8.370 nan 0.000 0.477 177 V N 3.821 123.643 119.914 -0.154 0.000 2.347 177 V HA 0.241 4.361 4.120 0.000 0.000 0.280 177 V C -0.352 175.633 176.094 -0.182 0.000 1.021 177 V CA -0.728 61.529 62.300 -0.072 0.000 0.847 177 V CB 0.117 31.933 31.823 -0.012 0.000 0.990 177 V HN 0.377 nan 8.190 nan 0.000 0.444 178 Y N 2.798 123.088 120.300 -0.016 0.000 2.392 178 Y HA 0.365 4.915 4.550 0.000 0.000 0.323 178 Y C 1.456 177.352 175.900 -0.007 0.000 1.291 178 Y CA -0.059 58.028 58.100 -0.022 0.000 1.345 178 Y CB 0.535 38.975 38.460 -0.034 0.000 1.320 178 Y HN 0.697 nan 8.280 nan 0.000 0.518 179 N N -0.571 118.229 118.700 0.167 0.000 2.863 179 N HA -0.199 4.541 4.740 0.000 0.000 0.245 179 N C -1.291 174.254 175.510 0.059 0.000 1.001 179 N CA 0.349 53.456 53.050 0.096 0.000 0.901 179 N CB -1.045 37.491 38.487 0.083 0.000 1.124 179 N HN 0.419 nan 8.380 nan 0.000 0.582 180 L N 1.213 122.465 121.223 0.048 0.000 2.319 180 L HA 0.314 4.654 4.340 0.000 0.000 0.280 180 L C 0.688 177.579 176.870 0.035 0.000 1.099 180 L CA 0.546 55.407 54.840 0.035 0.000 0.828 180 L CB 0.912 42.986 42.059 0.025 0.000 1.150 180 L HN 0.060 nan 8.230 nan 0.000 0.442 181 K N 5.234 125.654 120.400 0.033 0.000 2.423 181 K HA 0.391 4.711 4.320 0.000 0.000 0.234 181 K C -0.430 176.189 176.600 0.033 0.000 1.051 181 K CA -0.215 56.091 56.287 0.032 0.000 1.021 181 K CB 0.135 32.652 32.500 0.029 0.000 1.474 181 K HN 0.522 nan 8.250 nan 0.000 0.474 182 I N 3.828 124.421 120.570 0.037 0.000 2.382 182 I HA -0.047 4.123 4.170 0.000 0.000 0.297 182 I C 0.489 176.632 176.117 0.043 0.000 1.172 182 I CA -0.133 61.191 61.300 0.040 0.000 1.825 182 I CB 0.062 38.091 38.000 0.047 0.000 1.509 182 I HN 0.514 nan 8.210 nan 0.000 0.842 183 D N 2.311 122.734 120.400 0.038 0.000 2.183 183 D HA -0.104 4.537 4.640 0.000 0.000 0.203 183 D C 0.876 177.206 176.300 0.049 0.000 0.969 183 D CA 1.362 55.386 54.000 0.041 0.000 0.842 183 D CB 0.101 40.920 40.800 0.033 0.000 0.957 183 D HN 0.347 nan 8.370 nan 0.000 0.484 184 N N -0.185 118.541 118.700 0.043 0.000 2.841 184 N HA 0.144 4.884 4.740 0.000 0.000 0.257 184 N C -2.160 173.374 175.510 0.041 0.000 1.396 184 N CA -1.718 51.357 53.050 0.041 0.000 0.823 184 N CB 1.606 40.110 38.487 0.028 0.000 1.162 184 N HN -0.226 nan 8.380 nan 0.000 0.503 185 P HA -0.105 nan 4.420 nan 0.000 0.216 185 P C 1.622 178.949 177.300 0.045 0.000 1.153 185 P CA 0.956 64.091 63.100 0.058 0.000 0.858 185 P CB 0.559 32.306 31.700 0.079 0.000 0.789 186 L N -0.606 120.638 121.223 0.036 0.000 2.042 186 L HA -0.214 4.126 4.340 0.000 0.000 0.210 186 L C 2.607 179.485 176.870 0.013 0.000 1.076 186 L CA 1.730 56.582 54.840 0.020 0.000 0.749 186 L CB -0.721 41.342 42.059 0.007 0.000 0.893 186 L HN -0.037 nan 8.230 nan 0.000 0.432 187 K N 0.171 120.579 120.400 0.014 0.000 2.025 187 K HA -0.212 4.108 4.320 0.000 0.000 0.207 187 K C 2.132 178.740 176.600 0.013 0.000 1.049 187 K CA 1.270 57.564 56.287 0.011 0.000 0.933 187 K CB -0.139 32.368 32.500 0.012 0.000 0.714 187 K HN 0.045 nan 8.250 nan 0.000 0.438 188 L N 1.922 123.157 121.223 0.019 0.000 2.093 188 L HA -0.094 4.246 4.340 0.000 0.000 0.208 188 L C 2.160 179.041 176.870 0.018 0.000 1.085 188 L CA 1.763 56.615 54.840 0.020 0.000 0.755 188 L CB -0.483 41.591 42.059 0.026 0.000 0.904 188 L HN 0.332 nan 8.230 nan 0.000 0.435 189 E N -1.300 118.911 120.200 0.019 0.000 2.077 189 E HA -0.225 4.125 4.350 0.000 0.000 0.193 189 E C 1.837 178.435 176.600 -0.004 0.000 0.989 189 E CA 1.797 58.202 56.400 0.009 0.000 0.800 189 E CB -0.018 29.686 29.700 0.007 0.000 0.746 189 E HN 0.534 nan 8.360 nan 0.000 0.452 190 T N 0.466 115.019 114.554 -0.002 0.000 2.746 190 T HA -0.154 4.196 4.350 0.000 0.000 0.267 190 T C 1.654 176.353 174.700 -0.001 0.000 1.039 190 T CA 1.493 63.589 62.100 -0.006 0.000 1.142 190 T CB -0.184 68.681 68.868 -0.004 0.000 0.866 190 T HN 0.139 nan 8.240 nan 0.000 0.444 191 E N 0.790 120.993 120.200 0.004 0.000 2.072 191 E HA 0.038 4.388 4.350 0.000 0.000 0.191 191 E C 2.066 178.671 176.600 0.008 0.000 0.985 191 E CA 0.692 57.096 56.400 0.007 0.000 0.801 191 E CB -0.355 29.350 29.700 0.007 0.000 0.750 191 E HN 0.432 nan 8.360 nan 0.000 0.452 192 L N 0.596 121.824 121.223 0.007 0.000 2.093 192 L HA -0.132 4.208 4.340 0.000 0.000 0.208 192 L C 1.743 178.619 176.870 0.009 0.000 1.085 192 L CA 0.739 55.585 54.840 0.009 0.000 0.755 192 L CB -0.505 41.560 42.059 0.011 0.000 0.904 192 L HN 0.123 nan 8.230 nan 0.000 0.435 193 N N -0.040 118.660 118.700 -0.000 0.000 2.430 193 N HA -0.175 4.565 4.740 0.000 0.000 0.186 193 N C 1.735 177.249 175.510 0.006 0.000 1.032 193 N CA 0.908 53.955 53.050 -0.005 0.000 0.893 193 N CB -0.121 38.354 38.487 -0.019 0.000 0.957 193 N HN 0.420 nan 8.380 nan 0.000 0.442 194 Q N -0.011 119.797 119.800 0.013 0.000 2.424 194 Q HA 0.174 4.514 4.340 0.000 0.000 0.204 194 Q C 0.377 176.403 176.000 0.043 0.000 0.933 194 Q CA 0.082 55.898 55.803 0.022 0.000 0.929 194 Q CB 0.608 29.358 28.738 0.019 0.000 1.037 194 Q HN 0.429 nan 8.270 nan 0.000 0.511 195 I N 2.189 122.790 120.570 0.050 0.000 2.396 195 I HA 0.033 4.203 4.170 0.000 0.000 0.289 195 I C 0.194 176.381 176.117 0.117 0.000 1.056 195 I CA -0.145 61.211 61.300 0.092 0.000 1.365 195 I CB 1.043 39.078 38.000 0.060 0.000 1.407 195 I HN -0.207 nan 8.210 nan 0.000 0.509 196 T N 5.537 120.191 114.554 0.167 0.000 2.867 196 T HA 0.235 4.585 4.350 0.000 0.000 0.297 196 T C 1.118 175.891 174.700 0.122 0.000 0.989 196 T CA 0.923 63.086 62.100 0.104 0.000 1.159 196 T CB 0.805 69.691 68.868 0.030 0.000 0.928 196 T HN 1.080 nan 8.240 nan 0.000 0.538 197 G N 2.503 111.342 108.800 0.066 0.000 2.213 197 G HA2 -0.245 3.715 3.960 0.000 0.000 0.236 197 G HA3 -0.245 3.715 3.960 0.000 0.000 0.236 197 G C 0.250 175.189 174.900 0.065 0.000 0.991 197 G CA -0.225 44.914 45.100 0.064 0.000 0.629 197 G HN 0.758 nan 8.290 nan 0.000 0.517 198 V N 1.819 121.772 119.914 0.065 0.000 2.521 198 V HA 0.283 4.403 4.120 0.000 0.000 0.286 198 V C 1.833 177.943 176.094 0.027 0.000 1.034 198 V CA 0.495 62.823 62.300 0.046 0.000 1.045 198 V CB 1.386 33.233 31.823 0.040 0.000 0.974 198 V HN 0.200 nan 8.190 nan 0.000 0.480 199 V N 4.009 123.937 119.914 0.023 0.000 2.283 199 V HA 0.063 4.183 4.120 0.000 0.000 0.239 199 V C 0.963 177.053 176.094 -0.007 0.000 1.035 199 V CA 1.735 64.040 62.300 0.009 0.000 1.018 199 V CB -0.047 31.784 31.823 0.015 0.000 0.658 199 V HN 0.993 nan 8.190 nan 0.000 0.459 200 T N -0.372 114.181 114.554 -0.003 0.000 2.900 200 T HA 0.566 4.917 4.350 0.000 0.000 0.303 200 T C -0.910 173.792 174.700 0.004 0.000 1.142 200 T CA -0.806 61.278 62.100 -0.025 0.000 1.007 200 T CB 2.132 70.966 68.868 -0.057 0.000 1.156 200 T HN 0.480 nan 8.240 nan 0.000 0.490 201 N N -0.515 118.181 118.700 -0.007 0.000 2.472 201 N HA 0.555 5.296 4.740 0.000 0.000 0.289 201 N C 1.186 176.744 175.510 0.081 0.000 1.156 201 N CA -0.784 52.286 53.050 0.035 0.000 0.940 201 N CB 0.976 39.480 38.487 0.028 0.000 1.200 201 N HN 0.848 nan 8.380 nan 0.000 0.511 202 G N -0.249 108.641 108.800 0.151 0.000 2.956 202 G HA2 0.089 4.049 3.960 0.000 0.000 0.207 202 G HA3 0.089 4.049 3.960 0.000 0.000 0.207 202 G C 0.139 175.259 174.900 0.367 0.000 1.162 202 G CA -0.142 45.129 45.100 0.285 0.000 0.796 202 G HN 0.591 nan 8.290 nan 0.000 0.527 203 I N 0.922 121.639 120.570 0.246 0.000 2.337 203 I HA 0.241 4.411 4.170 0.000 0.000 0.291 203 I C -0.547 175.755 176.117 0.308 0.000 1.046 203 I CA -0.342 61.107 61.300 0.249 0.000 1.324 203 I CB 0.769 38.842 38.000 0.122 0.000 1.409 203 I HN -0.061 nan 8.210 nan 0.000 0.494 204 F N 5.888 125.873 119.950 0.059 0.000 2.300 204 F HA 0.441 4.969 4.527 0.001 0.000 0.364 204 F C 0.861 176.712 175.800 0.086 0.000 1.090 204 F CA -0.268 57.781 58.000 0.081 0.000 1.200 204 F CB 1.000 40.083 39.000 0.139 0.000 1.493 204 F HN 0.624 nan 8.300 nan 0.000 0.518 205 A N 2.198 125.118 122.820 0.166 0.000 1.937 205 A HA 0.211 4.531 4.320 0.000 0.000 0.198 205 A C 1.597 179.224 177.584 0.071 0.000 1.635 205 A CA 0.034 52.143 52.037 0.120 0.000 1.111 205 A CB -0.173 18.884 19.000 0.095 0.000 1.165 205 A HN 0.625 nan 8.150 nan 0.000 0.460 206 L N -0.120 121.122 121.223 0.031 0.000 2.083 206 L HA -0.017 4.323 4.340 0.000 0.000 0.209 206 L C 1.276 178.157 176.870 0.019 0.000 1.083 206 L CA 1.326 56.171 54.840 0.008 0.000 0.752 206 L CB -0.023 42.022 42.059 -0.023 0.000 0.899 206 L HN 0.233 nan 8.230 nan 0.000 0.433 207 K N 0.723 121.143 120.400 0.034 0.000 2.527 207 K HA 0.287 4.607 4.320 0.000 0.000 0.240 207 K C -2.444 174.266 176.600 0.185 0.000 0.989 207 K CA -1.905 54.430 56.287 0.081 0.000 0.985 207 K CB 1.440 33.968 32.500 0.046 0.000 1.221 207 K HN -0.174 nan 8.250 nan 0.000 0.458 208 P HA 0.196 nan 4.420 nan 0.000 0.282 208 P C -0.742 176.705 177.300 0.245 0.000 1.287 208 P CA -0.588 62.644 63.100 0.220 0.000 0.792 208 P CB 0.692 32.469 31.700 0.129 0.000 1.163 209 A N 0.558 123.432 122.820 0.090 0.000 2.498 209 A HA 0.051 4.371 4.320 0.000 0.000 0.239 209 A C 1.107 178.622 177.584 -0.116 0.000 1.068 209 A CA 0.134 52.010 52.037 -0.269 0.000 0.766 209 A CB -0.624 18.053 19.000 -0.538 0.000 1.003 209 A HN 0.512 nan 8.150 nan 0.000 0.497 210 D N 0.439 120.773 120.400 -0.111 0.000 2.183 210 D HA 0.026 4.666 4.640 0.000 0.000 0.205 210 D C 0.048 176.300 176.300 -0.079 0.000 0.962 210 D CA 1.500 55.479 54.000 -0.035 0.000 0.849 210 D CB 0.241 41.058 40.800 0.029 0.000 0.978 210 D HN 0.535 nan 8.370 nan 0.000 0.488 211 T N 0.571 115.034 114.554 -0.152 0.000 2.916 211 T HA 0.419 4.769 4.350 0.000 0.000 0.298 211 T C -0.589 173.987 174.700 -0.207 0.000 1.031 211 T CA -0.561 61.456 62.100 -0.137 0.000 0.993 211 T CB 3.088 71.898 68.868 -0.097 0.000 1.045 211 T HN -0.328 nan 8.240 nan 0.000 0.454 212 V N 4.163 123.982 119.914 -0.159 0.000 2.409 212 V HA 0.518 4.638 4.120 0.000 0.000 0.291 212 V C -0.380 175.642 176.094 -0.119 0.000 1.020 212 V CA -0.757 61.444 62.300 -0.165 0.000 0.848 212 V CB 1.443 33.177 31.823 -0.147 0.000 0.990 212 V HN 0.795 nan 8.190 nan 0.000 0.430 213 I N 5.770 126.269 120.570 -0.117 0.000 2.328 213 I HA 0.455 4.625 4.170 0.000 0.000 0.287 213 I C -0.150 175.916 176.117 -0.084 0.000 1.012 213 I CA -0.036 61.210 61.300 -0.089 0.000 1.195 213 I CB 1.220 39.170 38.000 -0.084 0.000 1.350 213 I HN 0.549 nan 8.210 nan 0.000 0.464 214 M N 6.421 125.977 119.600 -0.072 0.000 2.167 214 M HA 0.602 5.082 4.480 0.000 0.000 0.333 214 M C -0.647 175.618 176.300 -0.059 0.000 1.030 214 M CA -0.528 54.731 55.300 -0.067 0.000 0.963 214 M CB 1.461 34.022 32.600 -0.065 0.000 1.589 214 M HN 0.627 nan 8.290 nan 0.000 0.431 215 A N 3.796 126.580 122.820 -0.061 0.000 2.309 215 A HA 0.559 4.879 4.320 0.000 0.000 0.290 215 A C 0.279 177.832 177.584 -0.051 0.000 1.206 215 A CA -0.420 51.582 52.037 -0.058 0.000 0.850 215 A CB 0.073 19.030 19.000 -0.070 0.000 1.118 215 A HN 0.850 nan 8.150 nan 0.000 0.523 216 T N 0.290 114.817 114.554 -0.045 0.000 2.847 216 T HA 0.309 4.659 4.350 0.000 0.000 0.279 216 T C 1.111 175.790 174.700 -0.035 0.000 0.984 216 T CA -0.461 61.617 62.100 -0.038 0.000 0.988 216 T CB 0.802 69.650 68.868 -0.033 0.000 1.040 216 T HN 0.594 nan 8.240 nan 0.000 0.528 217 K N 0.196 120.579 120.400 -0.029 0.000 2.127 217 K HA -0.156 4.164 4.320 0.000 0.000 0.208 217 K C 0.925 177.509 176.600 -0.026 0.000 1.047 217 K CA 1.927 58.199 56.287 -0.025 0.000 0.927 217 K CB -0.185 32.303 32.500 -0.019 0.000 0.716 217 K HN 0.631 nan 8.250 nan 0.000 0.450 218 D N 0.063 120.448 120.400 -0.025 0.000 2.370 218 D HA 0.053 4.693 4.640 0.000 0.000 0.230 218 D C -0.335 175.948 176.300 -0.027 0.000 1.143 218 D CA 0.163 54.148 54.000 -0.024 0.000 0.834 218 D CB 0.554 41.342 40.800 -0.020 0.000 0.944 218 D HN -0.047 nan 8.370 nan 0.000 0.504 219 S N 0.346 116.026 115.700 -0.034 0.000 3.587 219 S HA -0.207 4.263 4.470 0.000 0.000 0.337 219 S C 0.045 174.623 174.600 -0.036 0.000 1.119 219 S CA 0.418 58.594 58.200 -0.039 0.000 0.976 219 S CB -1.692 61.485 63.200 -0.039 0.000 0.922 219 S HN 0.510 nan 8.310 nan 0.000 0.503 220 N N 0.364 119.044 118.700 -0.033 0.000 2.489 220 N HA 0.572 5.312 4.740 0.000 0.000 0.284 220 N C -0.447 175.041 175.510 -0.036 0.000 1.158 220 N CA -0.817 52.215 53.050 -0.031 0.000 0.965 220 N CB 0.602 39.073 38.487 -0.027 0.000 1.195 220 N HN 0.092 nan 8.380 nan 0.000 0.506 221 I N 2.073 122.623 120.570 -0.034 0.000 2.336 221 I HA 0.270 4.440 4.170 0.000 0.000 0.292 221 I C -0.426 175.669 176.117 -0.036 0.000 0.991 221 I CA -0.467 60.810 61.300 -0.038 0.000 1.227 221 I CB 1.209 39.187 38.000 -0.036 0.000 1.366 221 I HN 0.228 nan 8.210 nan 0.000 0.466 222 V N 7.535 127.425 119.914 -0.041 0.000 2.417 222 V HA 0.393 4.513 4.120 0.000 0.000 0.291 222 V C 0.007 176.072 176.094 -0.047 0.000 1.024 222 V CA -0.688 61.588 62.300 -0.040 0.000 0.861 222 V CB 2.337 34.136 31.823 -0.041 0.000 0.985 222 V HN 0.402 nan 8.190 nan 0.000 0.436 223 V N 6.821 126.710 119.914 -0.043 0.000 2.370 223 V HA 0.479 4.599 4.120 0.000 0.000 0.283 223 V C 0.104 176.170 176.094 -0.047 0.000 1.023 223 V CA -0.361 61.910 62.300 -0.049 0.000 0.857 223 V CB 1.317 33.114 31.823 -0.042 0.000 0.985 223 V HN 0.626 nan 8.190 nan 0.000 0.443 224 L N 0.000 121.188 121.223 -0.058 0.000 2.949 224 L HA 0.000 4.340 4.340 0.000 0.000 0.249 224 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 224 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502