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 1pxk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.127 0.000 0.988 1 M CB 0.000 32.430 32.600 -0.283 0.000 1.302 2 E N 0.412 120.551 120.200 -0.102 0.000 2.320 2 E HA 0.183 4.537 4.350 0.006 0.000 0.189 2 E C -0.486 176.023 176.600 -0.152 0.000 1.100 2 E CA 0.405 56.745 56.400 -0.099 0.000 1.009 2 E CB -0.962 28.692 29.700 -0.077 0.000 1.145 2 E HN 0.740 nan 8.360 nan 0.000 0.454 3 N N -0.044 118.501 118.700 -0.258 0.000 2.187 3 N HA 0.195 4.938 4.740 0.006 0.000 0.212 3 N C -1.149 173.916 175.510 -0.741 0.000 1.152 3 N CA -0.081 52.677 53.050 -0.486 0.000 0.872 3 N CB 0.260 38.367 38.487 -0.633 0.000 1.025 3 N HN 0.011 nan 8.380 nan 0.000 0.514 4 F N 0.326 120.208 119.950 -0.114 0.000 2.540 4 F HA 0.450 4.981 4.527 0.007 0.000 0.317 4 F C -0.129 175.609 175.800 -0.105 0.000 1.104 4 F CA -1.160 56.775 58.000 -0.108 0.000 0.913 4 F CB 1.986 40.909 39.000 -0.129 0.000 1.170 4 F HN -0.264 nan 8.300 nan 0.000 0.450 5 Q N 3.522 123.384 119.800 0.103 0.000 2.357 5 Q HA 0.350 4.694 4.340 0.006 0.000 0.266 5 Q C -0.941 175.075 176.000 0.027 0.000 1.021 5 Q CA -0.606 55.214 55.803 0.029 0.000 0.784 5 Q CB 1.071 29.811 28.738 0.003 0.000 1.243 5 Q HN 0.502 nan 8.270 nan 0.000 0.465 6 K N 2.081 122.474 120.400 -0.012 0.000 2.469 6 K HA 0.055 4.379 4.320 0.006 0.000 0.274 6 K C 0.007 176.626 176.600 0.031 0.000 0.983 6 K CA 0.107 56.385 56.287 -0.015 0.000 0.974 6 K CB 0.830 33.261 32.500 -0.115 0.000 0.913 6 K HN 0.514 nan 8.250 nan 0.000 0.493 7 V N 1.015 120.970 119.914 0.067 0.000 3.001 7 V HA 0.002 4.126 4.120 0.006 0.000 0.228 7 V C 0.230 176.377 176.094 0.088 0.000 1.204 7 V CA 0.748 63.075 62.300 0.046 0.000 1.247 7 V CB 0.196 32.011 31.823 -0.013 0.000 1.093 7 V HN 0.991 nan 8.190 nan 0.000 0.504 8 E N 0.028 120.303 120.200 0.126 0.000 2.456 8 E HA 0.408 4.762 4.350 0.006 0.000 0.278 8 E C -1.028 175.626 176.600 0.092 0.000 1.034 8 E CA -0.946 55.524 56.400 0.115 0.000 0.846 8 E CB 1.922 31.654 29.700 0.055 0.000 1.460 8 E HN 0.079 nan 8.360 nan 0.000 0.463 9 K N 1.461 121.810 120.400 -0.085 0.000 2.292 9 K HA 0.236 4.560 4.320 0.006 0.000 0.270 9 K C 0.354 176.843 176.600 -0.185 0.000 1.062 9 K CA -0.621 55.437 56.287 -0.381 0.000 0.916 9 K CB 0.542 32.755 32.500 -0.478 0.000 1.166 9 K HN 0.513 nan 8.250 nan 0.000 0.458 10 I N 2.680 123.176 120.570 -0.125 0.000 2.756 10 I HA -0.021 4.152 4.170 0.006 0.000 0.262 10 I C 1.155 177.233 176.117 -0.066 0.000 1.225 10 I CA 1.165 62.451 61.300 -0.023 0.000 1.472 10 I CB -1.443 36.593 38.000 0.060 0.000 1.094 10 I HN 0.923 nan 8.210 nan 0.000 0.454 11 G N 1.070 109.791 108.800 -0.133 0.000 2.369 11 G HA2 0.107 4.071 3.960 0.006 0.000 0.293 11 G HA3 0.107 4.071 3.960 0.006 0.000 0.293 11 G C -1.282 173.545 174.900 -0.122 0.000 1.301 11 G CA -0.748 44.286 45.100 -0.108 0.000 0.913 11 G HN 0.266 nan 8.290 nan 0.000 0.540 12 E N -0.214 119.936 120.200 -0.083 0.000 2.191 12 E HA 0.621 4.975 4.350 0.006 0.000 0.263 12 E C 0.483 177.053 176.600 -0.050 0.000 0.881 12 E CA -0.639 55.721 56.400 -0.066 0.000 0.757 12 E CB 2.033 31.712 29.700 -0.035 0.000 1.147 12 E HN 0.925 nan 8.360 nan 0.000 0.414 13 G N 1.251 110.030 108.800 -0.034 0.000 2.563 13 G HA2 0.148 4.112 3.960 0.006 0.000 0.283 13 G HA3 0.148 4.112 3.960 0.006 0.000 0.283 13 G C 0.509 175.378 174.900 -0.050 0.000 1.309 13 G CA -0.400 44.687 45.100 -0.023 0.000 1.022 13 G HN 0.471 nan 8.290 nan 0.000 0.501 14 T N -0.433 114.013 114.554 -0.180 0.000 3.055 14 T HA 0.016 4.370 4.350 0.006 0.000 0.265 14 T C 0.435 175.076 174.700 -0.098 0.000 1.111 14 T CA 1.249 63.216 62.100 -0.223 0.000 1.118 14 T CB -0.394 68.234 68.868 -0.399 0.000 0.909 14 T HN 0.600 nan 8.240 nan 0.000 0.501 15 Y N -0.982 119.278 120.300 -0.067 0.000 2.558 15 Y HA 0.616 5.169 4.550 0.006 0.000 0.316 15 Y C 0.133 175.909 175.900 -0.208 0.000 0.967 15 Y CA -1.381 56.657 58.100 -0.104 0.000 1.126 15 Y CB 0.269 38.655 38.460 -0.123 0.000 1.155 15 Y HN 0.065 nan 8.280 nan 0.000 0.628 16 G N 0.391 109.139 108.800 -0.086 0.000 2.435 16 G HA2 0.107 4.071 3.960 0.006 0.000 0.603 16 G HA3 0.107 4.071 3.960 0.006 0.000 0.603 16 G C -1.892 172.850 174.900 -0.264 0.000 1.496 16 G CA -0.651 44.200 45.100 -0.415 0.000 0.896 16 G HN 0.508 nan 8.290 nan 0.000 0.657 17 V N 1.673 121.379 119.914 -0.346 0.000 2.732 17 V HA 0.714 4.838 4.120 0.006 0.000 0.297 17 V C 0.487 176.550 176.094 -0.052 0.000 1.060 17 V CA -0.312 61.895 62.300 -0.155 0.000 1.038 17 V CB 1.519 33.276 31.823 -0.110 0.000 1.003 17 V HN 1.064 nan 8.190 nan 0.000 0.481 18 V N 7.063 126.929 119.914 -0.080 0.000 2.435 18 V HA 0.489 4.613 4.120 0.006 0.000 0.290 18 V C -0.856 175.183 176.094 -0.091 0.000 1.030 18 V CA -0.505 61.793 62.300 -0.002 0.000 0.881 18 V CB 1.208 33.035 31.823 0.008 0.000 0.983 18 V HN 0.834 nan 8.190 nan 0.000 0.445 19 Y N 2.340 122.655 120.300 0.026 0.000 2.485 19 Y HA 0.475 5.029 4.550 0.007 0.000 0.345 19 Y C 0.253 176.159 175.900 0.011 0.000 0.998 19 Y CA -0.791 57.320 58.100 0.018 0.000 1.059 19 Y CB 2.038 40.500 38.460 0.004 0.000 1.234 19 Y HN 0.505 nan 8.280 nan 0.000 0.461 20 K N 2.215 122.704 120.400 0.149 0.000 2.234 20 K HA 0.792 5.116 4.320 0.006 0.000 0.282 20 K C -1.246 175.342 176.600 -0.019 0.000 1.039 20 K CA -0.289 55.987 56.287 -0.019 0.000 0.928 20 K CB 0.557 32.956 32.500 -0.169 0.000 1.039 20 K HN 0.767 nan 8.250 nan 0.000 0.470 21 A N 3.864 126.639 122.820 -0.076 0.000 2.449 21 A HA 0.465 4.789 4.320 0.006 0.000 0.302 21 A C -1.218 176.385 177.584 0.031 0.000 1.048 21 A CA -0.886 51.143 52.037 -0.014 0.000 0.708 21 A CB 1.427 20.401 19.000 -0.044 0.000 1.274 21 A HN 0.800 nan 8.150 nan 0.000 0.410 22 R N 1.470 122.010 120.500 0.067 0.000 2.357 22 R HA 0.259 4.603 4.340 0.006 0.000 0.296 22 R C -0.305 176.088 176.300 0.155 0.000 1.052 22 R CA -0.126 56.011 56.100 0.062 0.000 0.988 22 R CB 0.471 30.779 30.300 0.014 0.000 1.025 22 R HN 0.680 nan 8.270 nan 0.000 0.469 23 N N 3.829 122.595 118.700 0.111 0.000 2.918 23 N HA 0.039 4.783 4.740 0.006 0.000 0.247 23 N C -0.113 175.311 175.510 -0.144 0.000 1.117 23 N CA 0.069 53.107 53.050 -0.020 0.000 1.005 23 N CB 0.398 38.920 38.487 0.059 0.000 1.297 23 N HN 0.604 nan 8.380 nan 0.000 0.513 24 K N 0.659 120.953 120.400 -0.177 0.000 2.137 24 K HA -0.283 4.041 4.320 0.006 0.000 0.216 24 K C 1.534 178.051 176.600 -0.137 0.000 1.052 24 K CA 1.689 57.889 56.287 -0.145 0.000 0.939 24 K CB -0.150 32.249 32.500 -0.169 0.000 0.724 24 K HN 0.342 nan 8.250 nan 0.000 0.465 25 L N 1.054 122.162 121.223 -0.191 0.000 1.882 25 L HA -0.188 4.156 4.340 0.006 0.000 0.222 25 L C 2.474 179.289 176.870 -0.092 0.000 1.095 25 L CA 2.673 57.427 54.840 -0.143 0.000 0.794 25 L CB -1.385 40.568 42.059 -0.177 0.000 0.886 25 L HN 0.449 nan 8.230 nan 0.000 0.429 26 T N -2.262 112.243 114.554 -0.081 0.000 2.803 26 T HA 0.024 4.378 4.350 0.006 0.000 0.269 26 T C 1.517 176.202 174.700 -0.025 0.000 1.052 26 T CA 1.245 63.322 62.100 -0.038 0.000 1.136 26 T CB -1.086 67.773 68.868 -0.014 0.000 0.864 26 T HN 1.146 nan 8.240 nan 0.000 0.467 27 G N 2.047 110.828 108.800 -0.031 0.000 2.143 27 G HA2 -0.260 3.704 3.960 0.006 0.000 0.249 27 G HA3 -0.260 3.704 3.960 0.006 0.000 0.249 27 G C -0.166 174.738 174.900 0.007 0.000 0.981 27 G CA 0.203 45.294 45.100 -0.016 0.000 0.665 27 G HN 1.057 nan 8.290 nan 0.000 0.528 28 E N -0.077 120.139 120.200 0.026 0.000 2.349 28 E HA 0.550 4.904 4.350 0.006 0.000 0.265 28 E C -0.144 176.485 176.600 0.048 0.000 1.064 28 E CA -0.846 55.581 56.400 0.045 0.000 0.886 28 E CB 1.913 31.651 29.700 0.064 0.000 1.036 28 E HN 0.153 nan 8.360 nan 0.000 0.413 29 V N 2.937 122.862 119.914 0.018 0.000 2.406 29 V HA 0.269 4.393 4.120 0.006 0.000 0.272 29 V C 0.291 176.380 176.094 -0.008 0.000 1.043 29 V CA -0.382 61.874 62.300 -0.073 0.000 0.915 29 V CB 0.742 32.438 31.823 -0.211 0.000 0.988 29 V HN 0.607 nan 8.190 nan 0.000 0.466 30 V N 2.542 122.447 119.914 -0.015 0.000 3.102 30 V HA 1.014 5.138 4.120 0.006 0.000 0.312 30 V C -0.123 176.007 176.094 0.061 0.000 1.135 30 V CA -1.076 61.263 62.300 0.066 0.000 1.022 30 V CB 2.045 33.895 31.823 0.046 0.000 1.056 30 V HN 0.946 nan 8.190 nan 0.000 0.436 31 A N 2.506 125.433 122.820 0.180 0.000 2.274 31 A HA 0.826 5.150 4.320 0.006 0.000 0.309 31 A C -0.837 176.823 177.584 0.126 0.000 1.226 31 A CA -0.433 51.737 52.037 0.223 0.000 0.853 31 A CB 0.763 19.948 19.000 0.307 0.000 1.146 31 A HN 1.392 nan 8.150 nan 0.000 0.518 32 L N 3.056 124.320 121.223 0.068 0.000 2.325 32 L HA 0.542 4.886 4.340 0.006 0.000 0.281 32 L C -0.536 176.407 176.870 0.122 0.000 1.004 32 L CA -0.106 54.727 54.840 -0.011 0.000 0.823 32 L CB 1.323 43.287 42.059 -0.158 0.000 1.236 32 L HN 0.644 nan 8.230 nan 0.000 0.415 33 K N 5.584 126.053 120.400 0.115 0.000 2.450 33 K HA 0.464 4.788 4.320 0.006 0.000 0.257 33 K C -1.009 175.575 176.600 -0.027 0.000 0.953 33 K CA -0.813 55.530 56.287 0.093 0.000 0.844 33 K CB 1.859 34.455 32.500 0.160 0.000 1.103 33 K HN 0.457 nan 8.250 nan 0.000 0.429 34 K N 3.066 123.413 120.400 -0.089 0.000 2.144 34 K HA 0.481 4.804 4.320 0.006 0.000 0.270 34 K C 0.049 176.418 176.600 -0.384 0.000 1.005 34 K CA -0.350 55.730 56.287 -0.345 0.000 0.932 34 K CB 0.871 33.197 32.500 -0.291 0.000 1.021 34 K HN 0.444 nan 8.250 nan 0.000 0.462 45 P HA 0.214 nan 4.420 nan 0.000 0.277 45 P C 0.976 178.285 177.300 0.014 0.000 1.269 45 P CA 0.780 63.896 63.100 0.027 0.000 0.840 45 P CB 0.203 31.867 31.700 -0.059 0.000 1.156 46 S N -3.187 112.510 115.700 -0.005 0.000 2.502 46 S HA -0.062 4.412 4.470 0.006 0.000 0.228 46 S C 1.964 176.540 174.600 -0.040 0.000 1.061 46 S CA 0.832 59.035 58.200 0.005 0.000 0.935 46 S CB -1.232 61.978 63.200 0.017 0.000 0.809 46 S HN 0.512 nan 8.310 nan 0.000 0.510 47 T N 2.437 116.948 114.554 -0.072 0.000 2.665 47 T HA -0.133 4.221 4.350 0.006 0.000 0.268 47 T C 1.948 176.574 174.700 -0.124 0.000 1.035 47 T CA 2.184 64.231 62.100 -0.088 0.000 1.151 47 T CB -1.073 67.735 68.868 -0.101 0.000 0.862 47 T HN 0.595 nan 8.240 nan 0.000 0.438 48 A N 1.333 124.020 122.820 -0.222 0.000 1.859 48 A HA -0.045 4.279 4.320 0.006 0.000 0.217 48 A C 2.348 179.857 177.584 -0.126 0.000 1.198 48 A CA 2.013 53.889 52.037 -0.268 0.000 0.629 48 A CB -1.079 17.602 19.000 -0.532 0.000 0.830 48 A HN 0.665 nan 8.150 nan 0.000 0.446 49 I N -0.687 119.829 120.570 -0.090 0.000 2.091 49 I HA -0.400 3.774 4.170 0.006 0.000 0.240 49 I C 2.797 178.903 176.117 -0.018 0.000 1.046 49 I CA 2.156 63.437 61.300 -0.032 0.000 1.306 49 I CB -0.537 37.474 38.000 0.019 0.000 1.018 49 I HN 0.351 nan 8.210 nan 0.000 0.404 50 R N 0.198 120.688 120.500 -0.018 0.000 2.103 50 R HA -0.228 4.116 4.340 0.006 0.000 0.242 50 R C 2.247 178.541 176.300 -0.009 0.000 1.142 50 R CA 1.654 57.748 56.100 -0.009 0.000 0.960 50 R CB -0.369 29.924 30.300 -0.011 0.000 0.858 50 R HN 0.357 nan 8.270 nan 0.000 0.439 51 E N 0.867 121.054 120.200 -0.023 0.000 2.006 51 E HA -0.124 4.229 4.350 0.006 0.000 0.192 51 E C 1.934 178.536 176.600 0.004 0.000 0.993 51 E CA 1.278 57.671 56.400 -0.011 0.000 0.808 51 E CB -0.231 29.453 29.700 -0.026 0.000 0.764 51 E HN 0.433 nan 8.360 nan 0.000 0.449 52 I N -1.479 119.088 120.570 -0.004 0.000 2.700 52 I HA -0.146 4.028 4.170 0.006 0.000 0.261 52 I C 1.742 177.863 176.117 0.007 0.000 1.219 52 I CA 1.127 62.434 61.300 0.011 0.000 1.463 52 I CB -0.158 37.841 38.000 -0.002 0.000 1.092 52 I HN -0.122 nan 8.210 nan 0.000 0.452 53 S N 1.444 117.145 115.700 0.002 0.000 2.414 53 S HA 0.176 4.650 4.470 0.006 0.000 0.227 53 S C 1.934 176.541 174.600 0.012 0.000 1.022 53 S CA 0.679 58.882 58.200 0.005 0.000 0.958 53 S CB -0.185 63.020 63.200 0.008 0.000 0.797 53 S HN 0.447 nan 8.310 nan 0.000 0.493 54 L N 1.206 122.438 121.223 0.015 0.000 2.275 54 L HA -0.001 4.343 4.340 0.006 0.000 0.215 54 L C 1.815 178.699 176.870 0.024 0.000 1.119 54 L CA 0.754 55.606 54.840 0.020 0.000 0.790 54 L CB -0.498 41.573 42.059 0.019 0.000 0.919 54 L HN 0.314 nan 8.230 nan 0.000 0.443 55 L N -0.591 120.651 121.223 0.030 0.000 2.291 55 L HA -0.156 4.187 4.340 0.006 0.000 0.214 55 L C 2.447 179.343 176.870 0.044 0.000 1.120 55 L CA 0.881 55.746 54.840 0.042 0.000 0.799 55 L CB -0.476 41.628 42.059 0.074 0.000 0.925 55 L HN 0.222 nan 8.230 nan 0.000 0.446 56 K N 0.422 120.841 120.400 0.032 0.000 2.152 56 K HA -0.175 4.148 4.320 0.006 0.000 0.206 56 K C 1.700 178.320 176.600 0.034 0.000 1.048 56 K CA 1.235 57.538 56.287 0.027 0.000 0.933 56 K CB -0.060 32.447 32.500 0.011 0.000 0.721 56 K HN 0.449 nan 8.250 nan 0.000 0.447 57 E N 0.704 120.925 120.200 0.034 0.000 2.427 57 E HA -0.025 4.329 4.350 0.006 0.000 0.196 57 E C 0.442 177.075 176.600 0.055 0.000 1.028 57 E CA -0.014 56.410 56.400 0.041 0.000 0.864 57 E CB 0.143 29.867 29.700 0.041 0.000 0.813 57 E HN 0.187 nan 8.360 nan 0.000 0.514 58 L N 2.269 123.520 121.223 0.047 0.000 2.278 58 L HA 0.205 4.549 4.340 0.006 0.000 0.287 58 L C -1.189 175.747 176.870 0.110 0.000 1.072 58 L CA -0.144 54.739 54.840 0.072 0.000 0.819 58 L CB 0.305 42.357 42.059 -0.011 0.000 1.176 58 L HN -0.129 nan 8.230 nan 0.000 0.435 59 N N 2.513 121.286 118.700 0.120 0.000 2.287 59 N HA 0.526 5.270 4.740 0.006 0.000 0.289 59 N C -1.774 173.533 175.510 -0.339 0.000 1.066 59 N CA -0.763 52.261 53.050 -0.043 0.000 0.841 59 N CB 1.514 39.983 38.487 -0.030 0.000 1.599 59 N HN 0.616 nan 8.380 nan 0.000 0.476 60 H N 0.794 119.560 119.070 -0.507 0.000 3.046 60 H HA 0.355 4.915 4.556 0.006 0.000 0.363 60 H C -2.128 172.994 175.328 -0.343 0.000 1.203 60 H CA -1.554 54.070 56.048 -0.707 0.000 1.169 60 H CB 2.245 31.311 29.762 -1.159 0.000 1.851 60 H HN 0.297 nan 8.280 nan 0.000 0.546 61 P HA -0.127 nan 4.420 nan 0.000 0.220 61 P C -0.170 177.057 177.300 -0.122 0.000 1.144 61 P CA 1.350 64.249 63.100 -0.334 0.000 0.800 61 P CB 0.350 31.819 31.700 -0.386 0.000 0.772 62 N N -1.219 117.530 118.700 0.083 0.000 2.187 62 N HA 0.133 4.877 4.740 0.006 0.000 0.212 62 N C -0.139 175.419 175.510 0.079 0.000 1.152 62 N CA -0.139 52.980 53.050 0.114 0.000 0.872 62 N CB 0.397 38.973 38.487 0.149 0.000 1.025 62 N HN 0.040 nan 8.380 nan 0.000 0.514 63 I N 1.704 122.314 120.570 0.066 0.000 2.330 63 I HA 0.208 4.382 4.170 0.006 0.000 0.289 63 I C 0.168 176.306 176.117 0.034 0.000 1.001 63 I CA -0.851 60.473 61.300 0.041 0.000 1.193 63 I CB 1.170 39.170 38.000 0.000 0.000 1.345 63 I HN -0.222 nan 8.210 nan 0.000 0.461 64 V N 7.213 127.147 119.914 0.033 0.000 2.452 64 V HA -0.091 4.033 4.120 0.006 0.000 0.286 64 V C 1.106 177.267 176.094 0.112 0.000 0.995 64 V CA 0.083 62.397 62.300 0.023 0.000 1.116 64 V CB -0.181 31.601 31.823 -0.068 0.000 0.954 64 V HN 0.672 nan 8.190 nan 0.000 0.473 65 K N 4.624 125.101 120.400 0.129 0.000 2.472 65 K HA 0.054 4.378 4.320 0.006 0.000 0.280 65 K C -0.209 176.580 176.600 0.315 0.000 1.028 65 K CA -0.510 55.880 56.287 0.171 0.000 1.045 65 K CB 0.319 32.877 32.500 0.097 0.000 0.902 65 K HN 0.524 nan 8.250 nan 0.000 0.478 66 L N 7.706 129.085 121.223 0.260 0.000 2.358 66 L HA 0.133 4.477 4.340 0.006 0.000 0.274 66 L C 0.584 177.433 176.870 -0.034 0.000 1.136 66 L CA 0.221 55.107 54.840 0.076 0.000 0.970 66 L CB 0.010 42.105 42.059 0.059 0.000 1.314 66 L HN 0.839 nan 8.230 nan 0.000 0.427 67 L N 1.969 123.172 121.223 -0.033 0.000 1.951 67 L HA -0.111 4.233 4.340 0.006 0.000 0.222 67 L C 0.238 177.087 176.870 -0.036 0.000 1.078 67 L CA 1.403 56.236 54.840 -0.011 0.000 0.778 67 L CB -0.309 41.760 42.059 0.017 0.000 0.893 67 L HN 0.558 nan 8.230 nan 0.000 0.436 68 D N -1.874 118.478 120.400 -0.079 0.000 2.661 68 D HA 0.415 5.059 4.640 0.006 0.000 0.228 68 D C -1.139 175.105 176.300 -0.094 0.000 1.183 68 D CA -0.368 53.602 54.000 -0.050 0.000 0.844 68 D CB 3.172 43.983 40.800 0.017 0.000 1.555 68 D HN -0.260 nan 8.370 nan 0.000 0.453 69 V N 1.755 121.639 119.914 -0.051 0.000 2.435 69 V HA 0.482 4.606 4.120 0.006 0.000 0.290 69 V C 0.119 176.232 176.094 0.032 0.000 1.030 69 V CA -0.534 61.741 62.300 -0.041 0.000 0.881 69 V CB 1.488 33.293 31.823 -0.031 0.000 0.983 69 V HN 0.394 nan 8.190 nan 0.000 0.445 70 I N 4.344 124.960 120.570 0.077 0.000 2.439 70 I HA 0.401 4.575 4.170 0.006 0.000 0.285 70 I C -0.590 175.679 176.117 0.254 0.000 1.021 70 I CA -0.360 61.033 61.300 0.155 0.000 1.091 70 I CB 1.489 39.586 38.000 0.162 0.000 1.242 70 I HN 0.693 nan 8.210 nan 0.000 0.439 71 H N 5.642 124.774 119.070 0.102 0.000 2.638 71 H HA 0.505 5.065 4.556 0.007 0.000 0.317 71 H C -0.970 174.419 175.328 0.101 0.000 1.006 71 H CA -0.505 55.601 56.048 0.096 0.000 1.222 71 H CB 1.162 30.956 29.762 0.053 0.000 1.419 71 H HN 0.649 nan 8.280 nan 0.000 0.489 72 T N 1.517 116.274 114.554 0.339 0.000 2.876 72 T HA 0.146 4.500 4.350 0.006 0.000 0.289 72 T C -0.148 174.632 174.700 0.135 0.000 1.014 72 T CA -0.975 61.212 62.100 0.144 0.000 0.986 72 T CB 1.531 70.506 68.868 0.177 0.000 1.021 72 T HN 0.804 nan 8.240 nan 0.000 0.458 73 E N 2.629 122.839 120.200 0.018 0.000 1.867 73 E HA -0.352 4.002 4.350 0.006 0.000 0.164 73 E C -0.389 176.274 176.600 0.106 0.000 1.355 73 E CA 0.399 56.819 56.400 0.034 0.000 0.575 73 E CB -2.025 27.704 29.700 0.048 0.000 1.037 73 E HN 0.688 nan 8.360 nan 0.000 0.286 74 N N 0.901 119.707 118.700 0.177 0.000 2.669 74 N HA -0.223 4.521 4.740 0.006 0.000 0.266 74 N C -0.794 174.823 175.510 0.178 0.000 1.024 74 N CA 1.888 55.127 53.050 0.315 0.000 0.766 74 N CB -0.426 38.166 38.487 0.174 0.000 0.898 74 N HN 0.730 nan 8.380 nan 0.000 0.548 75 K N 0.982 121.498 120.400 0.193 0.000 2.762 75 K HA 0.242 4.566 4.320 0.006 0.000 0.272 75 K C -1.209 175.314 176.600 -0.128 0.000 1.093 75 K CA -0.627 55.646 56.287 -0.022 0.000 1.048 75 K CB 0.644 33.168 32.500 0.039 0.000 1.304 75 K HN 0.064 nan 8.250 nan 0.000 0.511 76 L N 4.307 125.347 121.223 -0.306 0.000 2.349 76 L HA 0.403 4.747 4.340 0.006 0.000 0.275 76 L C -1.494 175.086 176.870 -0.483 0.000 1.115 76 L CA 0.249 54.901 54.840 -0.315 0.000 0.820 76 L CB 0.279 42.157 42.059 -0.302 0.000 1.135 76 L HN 0.462 nan 8.230 nan 0.000 0.445 77 Y N 5.384 125.639 120.300 -0.075 0.000 2.326 77 Y HA 0.498 5.052 4.550 0.006 0.000 0.331 77 Y C -0.526 175.277 175.900 -0.162 0.000 0.962 77 Y CA -0.565 57.472 58.100 -0.105 0.000 1.167 77 Y CB 1.423 39.838 38.460 -0.075 0.000 1.148 77 Y HN 0.381 nan 8.280 nan 0.000 0.463 78 L N 4.532 125.706 121.223 -0.082 0.000 2.282 78 L HA 0.570 4.914 4.340 0.006 0.000 0.288 78 L C -0.714 175.922 176.870 -0.391 0.000 1.033 78 L CA -0.936 53.719 54.840 -0.307 0.000 0.807 78 L CB 1.171 43.041 42.059 -0.316 0.000 1.209 78 L HN 0.331 nan 8.230 nan 0.000 0.423 79 V N 4.515 124.135 119.914 -0.491 0.000 2.328 79 V HA 0.401 4.525 4.120 0.006 0.000 0.278 79 V C -0.327 175.509 176.094 -0.430 0.000 1.021 79 V CA -0.295 61.776 62.300 -0.382 0.000 0.838 79 V CB 0.937 32.605 31.823 -0.257 0.000 0.999 79 V HN 0.377 nan 8.190 nan 0.000 0.447 80 F N 2.403 122.342 119.950 -0.019 0.000 2.541 80 F HA 0.519 5.050 4.527 0.007 0.000 0.331 80 F C 0.811 176.639 175.800 0.046 0.000 1.057 80 F CA -1.150 56.861 58.000 0.019 0.000 0.975 80 F CB 1.199 40.214 39.000 0.025 0.000 1.246 80 F HN 0.600 nan 8.300 nan 0.000 0.484 81 E N 0.664 121.032 120.200 0.280 0.000 2.409 81 E HA 0.206 4.560 4.350 0.006 0.000 0.257 81 E C -1.394 175.344 176.600 0.229 0.000 1.150 81 E CA -0.380 56.139 56.400 0.200 0.000 0.942 81 E CB 0.867 30.650 29.700 0.139 0.000 0.979 81 E HN 0.459 nan 8.360 nan 0.000 0.447 82 F N 1.516 121.485 119.950 0.032 0.000 2.450 82 F HA 0.533 5.064 4.527 0.007 0.000 0.332 82 F C -1.516 174.262 175.800 -0.036 0.000 1.093 82 F CA -1.012 56.974 58.000 -0.023 0.000 1.003 82 F CB 1.088 40.047 39.000 -0.068 0.000 1.151 82 F HN 0.380 nan 8.300 nan 0.000 0.474 83 L N 5.170 125.832 121.223 -0.935 0.000 2.408 83 L HA 0.325 4.669 4.340 0.006 0.000 0.268 83 L C 0.085 176.276 176.870 -1.132 0.000 0.986 83 L CA -0.456 53.985 54.840 -0.666 0.000 0.820 83 L CB 2.038 43.899 42.059 -0.330 0.000 1.303 83 L HN 0.651 nan 8.230 nan 0.000 0.411 84 H N -0.068 118.608 119.070 -0.657 0.000 2.546 84 H HA 0.136 4.696 4.556 0.006 0.000 0.277 84 H C 0.005 175.197 175.328 -0.226 0.000 1.004 84 H CA 0.594 56.400 56.048 -0.405 0.000 1.231 84 H CB 0.254 29.984 29.762 -0.053 0.000 1.382 84 H HN 0.475 nan 8.280 nan 0.000 0.580 85 Q N 0.525 120.248 119.800 -0.129 0.000 2.435 85 Q HA 0.231 4.575 4.340 0.006 0.000 0.282 85 Q C -1.699 174.235 176.000 -0.110 0.000 1.020 85 Q CA -1.042 54.719 55.803 -0.070 0.000 0.820 85 Q CB 1.938 30.678 28.738 0.003 0.000 1.436 85 Q HN 0.291 nan 8.270 nan 0.000 0.395 86 D N 0.955 121.316 120.400 -0.066 0.000 2.340 86 D HA 0.222 4.866 4.640 0.006 0.000 0.243 86 D C 0.406 176.696 176.300 -0.017 0.000 0.988 86 D CA -0.745 53.206 54.000 -0.081 0.000 0.959 86 D CB 0.950 41.701 40.800 -0.082 0.000 1.226 86 D HN 0.443 nan 8.370 nan 0.000 0.509 87 L N 0.331 121.529 121.223 -0.041 0.000 2.141 87 L HA -0.045 4.299 4.340 0.006 0.000 0.209 87 L C 1.988 178.917 176.870 0.099 0.000 1.094 87 L CA 1.744 56.617 54.840 0.055 0.000 0.763 87 L CB -0.871 41.175 42.059 -0.021 0.000 0.908 87 L HN 0.580 nan 8.230 nan 0.000 0.437 88 K N 0.205 120.623 120.400 0.031 0.000 2.032 88 K HA -0.258 4.066 4.320 0.006 0.000 0.209 88 K C 2.181 178.815 176.600 0.057 0.000 1.048 88 K CA 2.023 58.333 56.287 0.038 0.000 0.927 88 K CB -0.318 32.184 32.500 0.003 0.000 0.712 88 K HN 0.164 nan 8.250 nan 0.000 0.441 89 K N -0.382 120.056 120.400 0.063 0.000 2.007 89 K HA -0.042 4.282 4.320 0.006 0.000 0.206 89 K C 1.987 178.652 176.600 0.109 0.000 1.047 89 K CA 1.446 57.776 56.287 0.071 0.000 0.937 89 K CB -0.840 31.700 32.500 0.066 0.000 0.718 89 K HN 0.178 nan 8.250 nan 0.000 0.438 90 F N 0.995 120.949 119.950 0.007 0.000 2.154 90 F HA -0.217 4.314 4.527 0.006 0.000 0.301 90 F C 1.832 177.656 175.800 0.039 0.000 1.087 90 F CA 1.725 59.742 58.000 0.028 0.000 1.274 90 F CB -0.184 38.841 39.000 0.042 0.000 1.009 90 F HN 0.059 nan 8.300 nan 0.000 0.485 91 M N -0.306 119.275 119.600 -0.031 0.000 2.077 91 M HA -0.201 4.283 4.480 0.006 0.000 0.261 91 M C 1.879 178.109 176.300 -0.117 0.000 1.070 91 M CA 1.791 57.024 55.300 -0.113 0.000 1.125 91 M CB -0.666 31.947 32.600 0.021 0.000 1.339 91 M HN 0.021 nan 8.290 nan 0.000 0.409 92 D N 0.707 121.080 120.400 -0.045 0.000 2.182 92 D HA -0.130 4.514 4.640 0.006 0.000 0.201 92 D C 1.665 177.922 176.300 -0.071 0.000 0.986 92 D CA 1.533 55.512 54.000 -0.035 0.000 0.847 92 D CB -0.124 40.676 40.800 -0.001 0.000 0.942 92 D HN 0.353 nan 8.370 nan 0.000 0.467 93 A N -0.082 122.675 122.820 -0.104 0.000 2.235 93 A HA 0.063 4.387 4.320 0.006 0.000 0.208 93 A C 1.806 179.264 177.584 -0.210 0.000 1.172 93 A CA 0.492 52.455 52.037 -0.123 0.000 0.786 93 A CB 0.276 19.232 19.000 -0.074 0.000 0.804 93 A HN 0.054 nan 8.150 nan 0.000 0.479 94 S N -1.255 114.279 115.700 -0.276 0.000 2.819 94 S HA 0.391 4.865 4.470 0.006 0.000 0.249 94 S C 1.625 176.128 174.600 -0.163 0.000 1.030 94 S CA 0.235 58.267 58.200 -0.279 0.000 1.052 94 S CB 0.558 63.465 63.200 -0.488 0.000 1.017 94 S HN 0.663 nan 8.310 nan 0.000 0.576 95 A N 1.923 124.672 122.820 -0.118 0.000 1.940 95 A HA -0.047 4.277 4.320 0.006 0.000 0.219 95 A C 1.874 179.420 177.584 -0.063 0.000 1.176 95 A CA 1.296 53.287 52.037 -0.076 0.000 0.631 95 A CB -0.602 18.366 19.000 -0.055 0.000 0.814 95 A HN 0.496 nan 8.150 nan 0.000 0.446 96 L N -1.641 119.544 121.223 -0.063 0.000 2.044 96 L HA -0.097 4.247 4.340 0.006 0.000 0.205 96 L C 2.866 179.709 176.870 -0.046 0.000 1.075 96 L CA 1.853 56.665 54.840 -0.048 0.000 0.747 96 L CB -0.693 41.340 42.059 -0.043 0.000 0.903 96 L HN 0.549 nan 8.230 nan 0.000 0.435 97 T N -1.529 112.991 114.554 -0.055 0.000 2.904 97 T HA 0.323 4.677 4.350 0.006 0.000 0.243 97 T C 0.722 175.396 174.700 -0.044 0.000 1.024 97 T CA 0.810 62.884 62.100 -0.043 0.000 1.158 97 T CB 0.071 68.916 68.868 -0.039 0.000 0.867 97 T HN 0.517 nan 8.240 nan 0.000 0.429 98 G N 0.811 109.570 108.800 -0.069 0.000 2.770 98 G HA2 -0.018 3.946 3.960 0.006 0.000 0.686 98 G HA3 -0.018 3.946 3.960 0.006 0.000 0.686 98 G C -0.643 174.234 174.900 -0.038 0.000 1.180 98 G CA -0.549 44.516 45.100 -0.058 0.000 0.767 98 G HN 0.654 nan 8.290 nan 0.000 0.646 99 I N 2.611 123.169 120.570 -0.020 0.000 2.683 99 I HA 0.128 4.302 4.170 0.006 0.000 0.286 99 I C -1.473 174.690 176.117 0.077 0.000 1.175 99 I CA -1.085 60.256 61.300 0.069 0.000 1.429 99 I CB 0.489 38.607 38.000 0.197 0.000 1.371 99 I HN 0.228 nan 8.210 nan 0.000 0.569 100 P HA -0.026 nan 4.420 nan 0.000 0.268 100 P C 0.561 177.891 177.300 0.048 0.000 1.205 100 P CA -0.337 62.790 63.100 0.045 0.000 0.771 100 P CB 0.692 32.411 31.700 0.031 0.000 0.858 101 L N 7.341 128.596 121.223 0.053 0.000 1.997 101 L HA -0.166 4.178 4.340 0.006 0.000 0.216 101 L C -0.908 175.982 176.870 0.033 0.000 1.074 101 L CA 2.691 57.578 54.840 0.078 0.000 0.763 101 L CB -2.070 40.032 42.059 0.072 0.000 0.890 101 L HN 0.431 nan 8.230 nan 0.000 0.434 102 P HA -0.188 nan 4.420 nan 0.000 0.218 102 P C 1.819 179.059 177.300 -0.101 0.000 1.146 102 P CA 1.254 64.315 63.100 -0.066 0.000 0.813 102 P CB -0.051 31.609 31.700 -0.067 0.000 0.778 103 L N -1.467 119.687 121.223 -0.116 0.000 2.209 103 L HA 0.016 4.359 4.340 0.006 0.000 0.207 103 L C 2.065 178.779 176.870 -0.261 0.000 1.094 103 L CA 1.334 55.990 54.840 -0.307 0.000 0.790 103 L CB -0.794 41.098 42.059 -0.279 0.000 0.932 103 L HN -0.122 nan 8.230 nan 0.000 0.447 104 I N -0.521 120.059 120.570 0.017 0.000 2.142 104 I HA -0.317 3.857 4.170 0.006 0.000 0.240 104 I C 2.491 178.736 176.117 0.212 0.000 1.078 104 I CA 1.434 62.856 61.300 0.202 0.000 1.343 104 I CB -0.403 37.777 38.000 0.300 0.000 1.046 104 I HN 0.262 nan 8.210 nan 0.000 0.405 105 K N 0.461 120.960 120.400 0.165 0.000 2.063 105 K HA -0.223 4.101 4.320 0.006 0.000 0.208 105 K C 2.368 179.087 176.600 0.198 0.000 1.048 105 K CA 1.888 58.281 56.287 0.177 0.000 0.928 105 K CB -0.068 32.378 32.500 -0.089 0.000 0.713 105 K HN 0.127 nan 8.250 nan 0.000 0.442 106 S N -0.564 115.172 115.700 0.060 0.000 2.357 106 S HA -0.113 4.361 4.470 0.006 0.000 0.221 106 S C 1.838 176.564 174.600 0.210 0.000 1.031 106 S CA 0.723 58.964 58.200 0.068 0.000 0.982 106 S CB -0.329 62.834 63.200 -0.063 0.000 0.853 106 S HN 0.349 nan 8.310 nan 0.000 0.458 107 Y N 1.240 121.585 120.300 0.076 0.000 2.165 107 Y HA -0.063 4.491 4.550 0.006 0.000 0.286 107 Y C 2.251 178.171 175.900 0.033 0.000 1.155 107 Y CA 0.615 58.745 58.100 0.048 0.000 1.164 107 Y CB -1.094 37.403 38.460 0.062 0.000 0.978 107 Y HN 0.290 nan 8.280 nan 0.000 0.513 108 L N -1.165 120.190 121.223 0.220 0.000 2.072 108 L HA -0.152 4.192 4.340 0.006 0.000 0.205 108 L C 2.237 179.111 176.870 0.007 0.000 1.079 108 L CA 1.302 56.196 54.840 0.089 0.000 0.752 108 L CB -1.113 40.950 42.059 0.006 0.000 0.906 108 L HN 0.119 nan 8.230 nan 0.000 0.436 109 F N 0.336 120.175 119.950 -0.184 0.000 2.069 109 F HA -0.295 4.235 4.527 0.005 0.000 0.298 109 F C 2.497 178.139 175.800 -0.264 0.000 1.113 109 F CA 2.147 59.825 58.000 -0.536 0.000 1.214 109 F CB -0.354 38.305 39.000 -0.567 0.000 0.978 109 F HN 0.217 nan 8.300 nan 0.000 0.474 110 Q N -0.402 119.382 119.800 -0.025 0.000 2.084 110 Q HA -0.212 4.132 4.340 0.006 0.000 0.202 110 Q C 2.169 178.108 176.000 -0.102 0.000 0.978 110 Q CA 1.453 57.232 55.803 -0.040 0.000 0.844 110 Q CB -0.518 28.274 28.738 0.090 0.000 0.898 110 Q HN 0.338 nan 8.270 nan 0.000 0.426 111 L N 0.642 121.819 121.223 -0.076 0.000 2.012 111 L HA -0.191 4.153 4.340 0.006 0.000 0.210 111 L C 2.137 178.929 176.870 -0.129 0.000 1.073 111 L CA 1.676 56.467 54.840 -0.082 0.000 0.748 111 L CB -0.843 41.181 42.059 -0.058 0.000 0.891 111 L HN 0.244 nan 8.230 nan 0.000 0.431 112 L N -1.728 119.379 121.223 -0.193 0.000 2.093 112 L HA -0.216 4.128 4.340 0.006 0.000 0.208 112 L C 2.551 179.261 176.870 -0.266 0.000 1.085 112 L CA 0.807 55.520 54.840 -0.211 0.000 0.755 112 L CB -0.404 41.513 42.059 -0.236 0.000 0.904 112 L HN 0.348 nan 8.230 nan 0.000 0.435 113 Q N -0.196 119.388 119.800 -0.360 0.000 2.045 113 Q HA -0.206 4.138 4.340 0.006 0.000 0.206 113 Q C 2.258 178.094 176.000 -0.273 0.000 0.991 113 Q CA 1.809 57.441 55.803 -0.285 0.000 0.851 113 Q CB -0.437 28.177 28.738 -0.207 0.000 0.911 113 Q HN 0.614 nan 8.270 nan 0.000 0.418 114 G N 0.504 109.138 108.800 -0.276 0.000 2.453 114 G HA2 -0.266 3.698 3.960 0.006 0.000 0.215 114 G HA3 -0.266 3.698 3.960 0.006 0.000 0.215 114 G C 1.287 176.016 174.900 -0.285 0.000 1.201 114 G CA 0.649 45.484 45.100 -0.442 0.000 0.784 114 G HN 0.184 nan 8.290 nan 0.000 0.545 115 L N 1.551 122.667 121.223 -0.178 0.000 2.021 115 L HA -0.122 4.221 4.340 0.006 0.000 0.215 115 L C 3.339 180.006 176.870 -0.338 0.000 1.074 115 L CA 2.094 56.777 54.840 -0.261 0.000 0.760 115 L CB -0.924 40.991 42.059 -0.241 0.000 0.889 115 L HN 0.309 nan 8.230 nan 0.000 0.433 116 A N -1.318 121.393 122.820 -0.181 0.000 1.892 116 A HA -0.324 3.999 4.320 0.006 0.000 0.218 116 A C 2.286 179.863 177.584 -0.011 0.000 1.188 116 A CA 2.172 54.174 52.037 -0.057 0.000 0.631 116 A CB -1.124 17.845 19.000 -0.051 0.000 0.822 116 A HN 0.468 nan 8.150 nan 0.000 0.447 117 F N 0.287 120.091 119.950 -0.243 0.000 2.051 117 F HA -0.234 4.297 4.527 0.006 0.000 0.296 117 F C 2.568 178.322 175.800 -0.077 0.000 1.122 117 F CA 1.721 59.613 58.000 -0.180 0.000 1.201 117 F CB -0.910 37.778 39.000 -0.521 0.000 0.978 117 F HN 0.304 nan 8.300 nan 0.000 0.472 118 C N 0.530 119.645 119.300 -0.308 0.000 2.413 118 C HA -0.246 4.218 4.460 0.006 0.000 0.278 118 C C 2.732 177.681 174.990 -0.069 0.000 1.224 118 C CA 1.769 60.530 59.018 -0.429 0.000 1.732 118 C CB -1.746 25.526 27.740 -0.780 0.000 2.050 118 C HN 0.577 nan 8.230 nan 0.000 0.463 119 H N -0.739 118.328 119.070 -0.004 0.000 2.390 119 H HA -0.176 4.383 4.556 0.006 0.000 0.298 119 H C 2.568 177.897 175.328 0.003 0.000 1.106 119 H CA 1.352 57.433 56.048 0.055 0.000 1.297 119 H CB -0.121 29.693 29.762 0.087 0.000 1.375 119 H HN 0.455 nan 8.280 nan 0.000 0.509 120 S N 0.273 116.029 115.700 0.093 0.000 2.370 120 S HA -0.191 4.283 4.470 0.006 0.000 0.226 120 S C 1.331 175.847 174.600 -0.141 0.000 1.033 120 S CA 1.363 59.544 58.200 -0.033 0.000 1.011 120 S CB -0.173 62.977 63.200 -0.083 0.000 0.852 120 S HN 0.523 nan 8.310 nan 0.000 0.457 121 H N 0.489 119.423 119.070 -0.227 0.000 2.538 121 H HA 0.446 5.006 4.556 0.007 0.000 0.286 121 H C 0.316 175.589 175.328 -0.092 0.000 1.035 121 H CA 0.104 56.035 56.048 -0.196 0.000 1.169 121 H CB -0.068 29.501 29.762 -0.322 0.000 1.417 121 H HN 0.207 nan 8.280 nan 0.000 0.567 122 R N -0.563 119.975 120.500 0.064 0.000 3.264 122 R HA -0.113 4.231 4.340 0.006 0.000 0.251 122 R C -1.307 175.067 176.300 0.123 0.000 0.971 122 R CA 0.294 56.443 56.100 0.081 0.000 0.658 122 R CB -2.323 28.002 30.300 0.042 0.000 1.095 122 R HN 0.100 nan 8.270 nan 0.000 0.443 123 V N 1.870 121.892 119.914 0.181 0.000 2.407 123 V HA 0.431 4.555 4.120 0.006 0.000 0.291 123 V C 0.029 176.455 176.094 0.553 0.000 1.018 123 V CA -0.862 61.584 62.300 0.242 0.000 0.842 123 V CB 1.488 33.350 31.823 0.064 0.000 0.996 123 V HN 0.102 nan 8.190 nan 0.000 0.426 124 L N 2.888 124.404 121.223 0.488 0.000 2.375 124 L HA 0.513 4.857 4.340 0.006 0.000 0.268 124 L C 1.076 178.144 176.870 0.329 0.000 1.058 124 L CA -0.085 55.050 54.840 0.493 0.000 0.803 124 L CB 0.568 42.803 42.059 0.294 0.000 1.212 124 L HN 0.677 nan 8.230 nan 0.000 0.451 125 H N -0.044 118.905 119.070 -0.202 0.000 2.553 125 H HA 0.103 4.663 4.556 0.006 0.000 0.276 125 H C 0.937 176.150 175.328 -0.191 0.000 0.979 125 H CA 0.683 56.375 56.048 -0.594 0.000 1.268 125 H CB 0.312 29.369 29.762 -1.174 0.000 1.450 125 H HN 0.597 nan 8.280 nan 0.000 0.527 126 R N -0.689 119.863 120.500 0.087 0.000 4.074 126 R HA -0.253 4.091 4.340 0.006 0.000 0.379 126 R C -0.517 175.805 176.300 0.037 0.000 0.711 126 R CA 1.885 58.020 56.100 0.058 0.000 1.712 126 R CB -1.562 28.798 30.300 0.101 0.000 2.173 126 R HN 0.504 nan 8.270 nan 0.000 0.449 127 D N -0.140 120.348 120.400 0.146 0.000 2.405 127 D HA 0.329 4.973 4.640 0.006 0.000 0.264 127 D C -1.079 175.214 176.300 -0.011 0.000 1.240 127 D CA -0.210 53.836 54.000 0.077 0.000 0.893 127 D CB 0.436 41.246 40.800 0.017 0.000 1.198 127 D HN 0.101 nan 8.370 nan 0.000 0.514 128 L N 3.755 124.849 121.223 -0.215 0.000 2.275 128 L HA 0.524 4.868 4.340 0.006 0.000 0.288 128 L C 0.142 176.769 176.870 -0.406 0.000 1.046 128 L CA -0.388 54.176 54.840 -0.459 0.000 0.805 128 L CB 1.025 42.813 42.059 -0.451 0.000 1.193 128 L HN 0.317 nan 8.230 nan 0.000 0.426 129 K N 2.102 122.215 120.400 -0.479 0.000 2.533 129 K HA 0.507 4.831 4.320 0.006 0.000 0.272 129 K C -2.710 173.606 176.600 -0.473 0.000 0.985 129 K CA -1.773 54.090 56.287 -0.707 0.000 0.876 129 K CB 1.560 33.775 32.500 -0.475 0.000 1.452 129 K HN -0.055 nan 8.250 nan 0.000 0.439 130 P HA -0.217 nan 4.420 nan 0.000 0.216 130 P C 0.658 177.860 177.300 -0.163 0.000 1.153 130 P CA 1.564 64.537 63.100 -0.211 0.000 0.858 130 P CB 0.118 31.760 31.700 -0.097 0.000 0.789 131 Q N -0.917 118.790 119.800 -0.154 0.000 2.368 131 Q HA -0.130 4.213 4.340 0.006 0.000 0.210 131 Q C 1.039 176.960 176.000 -0.131 0.000 0.982 131 Q CA 1.284 57.015 55.803 -0.120 0.000 0.884 131 Q CB -1.081 27.590 28.738 -0.111 0.000 0.933 131 Q HN 0.513 nan 8.270 nan 0.000 0.460 132 N N -0.543 118.060 118.700 -0.160 0.000 2.214 132 N HA 0.194 4.938 4.740 0.006 0.000 0.214 132 N C -0.823 174.594 175.510 -0.154 0.000 1.132 132 N CA -0.132 52.835 53.050 -0.137 0.000 0.856 132 N CB 0.649 39.069 38.487 -0.112 0.000 1.020 132 N HN 0.115 nan 8.380 nan 0.000 0.509 133 L N 1.998 123.118 121.223 -0.173 0.000 2.305 133 L HA 0.529 4.873 4.340 0.006 0.000 0.284 133 L C -0.800 175.958 176.870 -0.185 0.000 1.013 133 L CA -0.661 54.070 54.840 -0.181 0.000 0.819 133 L CB 1.509 43.448 42.059 -0.200 0.000 1.227 133 L HN -0.115 nan 8.230 nan 0.000 0.417 134 L N 4.939 126.048 121.223 -0.191 0.000 2.342 134 L HA 0.703 5.047 4.340 0.006 0.000 0.271 134 L C -0.240 176.489 176.870 -0.236 0.000 1.008 134 L CA -0.729 53.989 54.840 -0.203 0.000 0.818 134 L CB 2.018 43.960 42.059 -0.194 0.000 1.296 134 L HN 0.531 nan 8.230 nan 0.000 0.427 135 I N -0.400 120.024 120.570 -0.243 0.000 2.892 135 I HA 0.713 4.887 4.170 0.006 0.000 0.306 135 I C -1.208 174.813 176.117 -0.160 0.000 1.078 135 I CA -0.710 60.440 61.300 -0.250 0.000 1.032 135 I CB 2.301 40.076 38.000 -0.375 0.000 1.229 135 I HN 0.677 nan 8.210 nan 0.000 0.435 136 N N 0.317 118.952 118.700 -0.107 0.000 2.312 136 N HA 0.309 5.052 4.740 0.006 0.000 0.296 136 N C 0.518 175.998 175.510 -0.049 0.000 1.193 136 N CA -0.248 52.767 53.050 -0.059 0.000 0.773 136 N CB 1.344 39.814 38.487 -0.029 0.000 1.435 136 N HN 0.772 nan 8.380 nan 0.000 0.484 137 T N -2.539 111.989 114.554 -0.043 0.000 2.869 137 T HA -0.193 4.161 4.350 0.006 0.000 0.270 137 T C 0.730 175.416 174.700 -0.023 0.000 1.082 137 T CA 1.462 63.542 62.100 -0.033 0.000 1.123 137 T CB -0.488 68.358 68.868 -0.038 0.000 0.856 137 T HN 0.682 nan 8.240 nan 0.000 0.499 138 E N 0.847 121.036 120.200 -0.018 0.000 2.511 138 E HA 0.339 4.693 4.350 0.006 0.000 0.196 138 E C 1.556 178.152 176.600 -0.005 0.000 1.066 138 E CA 0.312 56.704 56.400 -0.013 0.000 0.871 138 E CB -0.288 29.406 29.700 -0.010 0.000 0.863 138 E HN 0.700 nan 8.360 nan 0.000 0.520 139 G N 0.184 108.989 108.800 0.009 0.000 2.159 139 G HA2 -0.247 3.717 3.960 0.006 0.000 0.227 139 G HA3 -0.247 3.717 3.960 0.006 0.000 0.227 139 G C 0.206 175.186 174.900 0.132 0.000 0.986 139 G CA -0.075 45.052 45.100 0.045 0.000 0.651 139 G HN 0.453 nan 8.290 nan 0.000 0.523 140 A N -0.439 122.429 122.820 0.079 0.000 2.294 140 A HA 0.906 5.230 4.320 0.006 0.000 0.330 140 A C -0.183 177.391 177.584 -0.017 0.000 1.133 140 A CA -0.290 51.784 52.037 0.062 0.000 0.836 140 A CB 1.349 20.353 19.000 0.006 0.000 1.190 140 A HN 1.331 nan 8.150 nan 0.000 0.492 141 I N 0.329 120.857 120.570 -0.071 0.000 2.619 141 I HA 0.498 4.672 4.170 0.006 0.000 0.292 141 I C -1.032 175.005 176.117 -0.133 0.000 1.100 141 I CA -0.550 60.609 61.300 -0.235 0.000 1.043 141 I CB 1.844 39.515 38.000 -0.548 0.000 1.239 141 I HN 0.744 nan 8.210 nan 0.000 0.420 142 K N 6.936 127.256 120.400 -0.134 0.000 2.395 142 K HA 0.582 4.906 4.320 0.006 0.000 0.247 142 K C -1.499 175.062 176.600 -0.064 0.000 0.973 142 K CA -0.871 55.374 56.287 -0.070 0.000 0.828 142 K CB 2.610 35.078 32.500 -0.052 0.000 1.272 142 K HN 0.458 nan 8.250 nan 0.000 0.439 143 L N 1.883 123.115 121.223 0.015 0.000 2.305 143 L HA 0.477 4.821 4.340 0.006 0.000 0.281 143 L C -0.177 176.761 176.870 0.112 0.000 1.085 143 L CA -0.388 54.502 54.840 0.082 0.000 0.813 143 L CB 1.328 43.559 42.059 0.287 0.000 1.157 143 L HN 0.728 nan 8.230 nan 0.000 0.436 144 A N 1.640 124.499 122.820 0.065 0.000 2.374 144 A HA 0.629 4.953 4.320 0.006 0.000 0.317 144 A C -0.149 177.464 177.584 0.048 0.000 1.094 144 A CA -0.384 51.620 52.037 -0.054 0.000 0.765 144 A CB 1.046 19.921 19.000 -0.209 0.000 1.268 144 A HN 0.858 nan 8.150 nan 0.000 0.438 145 D N -1.388 118.927 120.400 -0.142 0.000 3.068 145 D HA -0.163 4.481 4.640 0.006 0.000 0.218 145 D C -0.449 175.711 176.300 -0.233 0.000 1.145 145 D CA 1.182 55.140 54.000 -0.070 0.000 0.896 145 D CB -1.794 39.023 40.800 0.030 0.000 1.105 145 D HN 0.441 nan 8.370 nan 0.000 0.423 146 F N 0.818 120.600 119.950 -0.281 0.000 2.518 146 F HA 0.421 4.952 4.527 0.006 0.000 0.359 146 F C 1.851 177.550 175.800 -0.168 0.000 1.118 146 F CA 1.161 58.933 58.000 -0.380 0.000 1.287 146 F CB 0.661 39.684 39.000 0.038 0.000 1.132 146 F HN 0.177 nan 8.300 nan 0.000 0.587 147 G N 4.215 113.204 108.800 0.314 0.000 2.175 147 G HA2 -0.331 3.633 3.960 0.006 0.000 0.265 147 G HA3 -0.331 3.633 3.960 0.006 0.000 0.265 147 G C 0.752 175.737 174.900 0.142 0.000 0.979 147 G CA 0.626 45.881 45.100 0.258 0.000 0.663 147 G HN 0.598 nan 8.290 nan 0.000 0.533 148 L N 0.272 121.554 121.223 0.098 0.000 2.375 148 L HA 0.495 4.839 4.340 0.006 0.000 0.215 148 L C 2.982 179.999 176.870 0.245 0.000 1.108 148 L CA 2.087 57.027 54.840 0.167 0.000 0.830 148 L CB -0.572 41.620 42.059 0.223 0.000 0.959 148 L HN 0.388 nan 8.230 nan 0.000 0.457 149 A N -0.460 122.463 122.820 0.172 0.000 1.972 149 A HA -0.222 4.102 4.320 0.006 0.000 0.219 149 A C 2.494 180.184 177.584 0.177 0.000 1.169 149 A CA 1.523 53.670 52.037 0.183 0.000 0.635 149 A CB -0.494 18.571 19.000 0.109 0.000 0.810 149 A HN 0.344 nan 8.150 nan 0.000 0.446 150 R N -0.045 120.539 120.500 0.141 0.000 2.081 150 R HA -0.046 4.298 4.340 0.006 0.000 0.235 150 R C 0.962 177.302 176.300 0.067 0.000 1.131 150 R CA 1.095 57.257 56.100 0.103 0.000 0.960 150 R CB -0.327 30.028 30.300 0.092 0.000 0.856 150 R HN 0.406 nan 8.270 nan 0.000 0.436 151 A N 0.958 123.824 122.820 0.078 0.000 2.539 151 A HA 0.410 4.733 4.320 0.006 0.000 0.306 151 A C -0.594 177.079 177.584 0.148 0.000 1.392 151 A CA -0.291 51.739 52.037 -0.011 0.000 1.060 151 A CB -0.569 18.436 19.000 0.009 0.000 1.134 151 A HN 0.487 nan 8.150 nan 0.000 0.542 152 F N 0.554 120.537 119.950 0.054 0.000 2.183 152 F HA -0.041 4.490 4.527 0.006 0.000 0.318 152 F C 1.399 177.256 175.800 0.095 0.000 0.505 152 F CA 1.265 59.307 58.000 0.070 0.000 0.912 152 F CB -1.429 37.621 39.000 0.084 0.000 4.135 152 F HN 1.279 nan 8.300 nan 0.000 0.137 153 G N -0.916 108.124 108.800 0.400 0.000 2.492 153 G HA2 0.495 4.459 3.960 0.006 0.000 0.065 153 G HA3 0.495 4.459 3.960 0.006 0.000 0.065 153 G C -1.620 173.373 174.900 0.156 0.000 0.956 153 G CA 0.472 45.709 45.100 0.228 0.000 1.223 153 G HN 1.754 nan 8.290 nan 0.000 0.511 154 V N 2.060 122.031 119.914 0.094 0.000 2.852 154 V HA 0.671 4.795 4.120 0.006 0.000 0.300 154 V C -2.127 173.986 176.094 0.032 0.000 1.205 154 V CA -0.657 61.661 62.300 0.029 0.000 0.940 154 V CB 1.502 33.311 31.823 -0.024 0.000 1.047 154 V HN 0.785 nan 8.190 nan 0.000 0.429 155 P HA 0.258 nan 4.420 nan 0.000 0.335 155 P C 0.715 178.021 177.300 0.009 0.000 1.379 155 P CA 0.258 63.370 63.100 0.019 0.000 0.794 155 P CB 0.439 32.146 31.700 0.013 0.000 1.849 156 V N -1.853 118.065 119.914 0.007 0.000 2.825 156 V HA 0.060 4.183 4.120 0.006 0.000 0.246 156 V C 1.345 177.437 176.094 -0.003 0.000 1.068 156 V CA 1.305 63.607 62.300 0.003 0.000 1.088 156 V CB -0.300 31.526 31.823 0.006 0.000 0.733 156 V HN 0.331 nan 8.190 nan 0.000 0.468 157 R N -0.155 120.344 120.500 -0.002 0.000 2.520 157 R HA 0.549 4.893 4.340 0.006 0.000 0.108 157 R C -0.008 176.282 176.300 -0.017 0.000 1.329 157 R CA 0.484 56.581 56.100 -0.006 0.000 1.130 157 R CB 0.395 30.703 30.300 0.012 0.000 0.965 157 R HN 0.412 nan 8.270 nan 0.000 0.405 158 T N -3.167 111.377 114.554 -0.016 0.000 2.665 158 T HA 0.145 4.499 4.350 0.006 0.000 0.303 158 T C -0.075 174.600 174.700 -0.042 0.000 1.334 158 T CA -0.721 61.367 62.100 -0.020 0.000 1.011 158 T CB 0.652 69.503 68.868 -0.028 0.000 1.573 158 T HN 0.442 nan 8.240 nan 0.000 0.492 159 Y N 0.686 120.899 120.300 -0.145 0.000 2.220 159 Y HA 0.092 4.646 4.550 0.006 0.000 0.291 159 Y C 2.668 178.315 175.900 -0.420 0.000 1.129 159 Y CA 2.165 60.129 58.100 -0.226 0.000 1.161 159 Y CB -0.472 37.905 38.460 -0.139 0.000 0.997 159 Y HN 0.788 nan 8.280 nan 0.000 0.522 160 T N 0.470 115.015 114.554 -0.015 0.000 3.308 160 T HA -0.076 4.278 4.350 0.006 0.000 0.255 160 T C -0.266 174.360 174.700 -0.122 0.000 1.162 160 T CA 0.800 62.858 62.100 -0.070 0.000 1.031 160 T CB -0.921 67.967 68.868 0.034 0.000 0.973 160 T HN 0.653 nan 8.240 nan 0.000 0.544 161 H N 0.496 119.547 119.070 -0.032 0.000 2.819 161 H HA -0.097 4.463 4.556 0.007 0.000 0.323 161 H C 0.201 175.513 175.328 -0.027 0.000 1.243 161 H CA 1.249 57.269 56.048 -0.048 0.000 1.163 161 H CB -1.761 27.966 29.762 -0.058 0.000 1.493 161 H HN 0.681 nan 8.280 nan 0.000 0.434 162 E N -1.077 119.149 120.200 0.044 0.000 2.249 162 E HA 0.661 5.014 4.350 0.006 0.000 0.170 162 E C -0.148 176.446 176.600 -0.011 0.000 0.969 162 E CA -0.510 55.899 56.400 0.016 0.000 0.844 162 E CB 1.577 31.277 29.700 0.000 0.000 2.113 162 E HN 0.075 nan 8.360 nan 0.000 0.438 163 V N -0.726 119.167 119.914 -0.035 0.000 2.888 163 V HA 0.515 4.639 4.120 0.006 0.000 0.309 163 V C 0.154 176.194 176.094 -0.090 0.000 1.114 163 V CA -0.991 61.277 62.300 -0.053 0.000 0.940 163 V CB 1.101 32.897 31.823 -0.044 0.000 1.021 163 V HN 0.481 nan 8.190 nan 0.000 0.426 164 V N 2.475 122.330 119.914 -0.098 0.000 3.950 164 V HA 0.335 4.459 4.120 0.006 0.000 0.265 164 V C 0.811 176.798 176.094 -0.177 0.000 0.909 164 V CA 0.272 62.494 62.300 -0.130 0.000 0.910 164 V CB 0.350 32.104 31.823 -0.115 0.000 1.213 164 V HN 1.082 nan 8.190 nan 0.000 0.409 165 T N 0.287 114.730 114.554 -0.184 0.000 2.881 165 T HA 0.549 4.902 4.350 0.006 0.000 0.290 165 T C 0.355 174.992 174.700 -0.104 0.000 1.000 165 T CA -0.411 61.522 62.100 -0.279 0.000 0.978 165 T CB 1.429 70.063 68.868 -0.389 0.000 0.997 165 T HN 0.397 nan 8.240 nan 0.000 0.443 166 L N 0.837 122.021 121.223 -0.065 0.000 2.513 166 L HA 0.176 4.520 4.340 0.006 0.000 0.222 166 L C 1.824 178.817 176.870 0.205 0.000 1.096 166 L CA -0.042 54.842 54.840 0.074 0.000 0.857 166 L CB -0.149 41.953 42.059 0.072 0.000 1.026 166 L HN 0.630 nan 8.230 nan 0.000 0.469 167 W N 0.467 121.718 121.300 -0.082 0.000 2.296 167 W HA -0.239 4.425 4.660 0.006 0.000 0.296 167 W C 1.644 177.930 176.519 -0.389 0.000 1.220 167 W CA 0.924 58.085 57.345 -0.307 0.000 1.223 167 W CB -1.191 27.895 29.460 -0.624 0.000 1.139 167 W HN 0.247 nan 8.180 nan 0.000 0.534 168 Y N -1.205 119.298 120.300 0.338 0.000 2.555 168 Y HA 0.296 4.850 4.550 0.006 0.000 0.259 168 Y C 1.103 177.193 175.900 0.317 0.000 1.179 168 Y CA -0.693 57.588 58.100 0.302 0.000 1.230 168 Y CB -0.433 38.131 38.460 0.173 0.000 1.146 168 Y HN -0.344 nan 8.280 nan 0.000 0.526 169 R N 1.814 122.499 120.500 0.307 0.000 2.340 169 R HA 0.550 4.894 4.340 0.006 0.000 0.300 169 R C 0.252 176.511 176.300 -0.069 0.000 1.069 169 R CA -0.150 56.018 56.100 0.114 0.000 0.984 169 R CB 0.420 30.736 30.300 0.026 0.000 1.003 169 R HN 0.261 nan 8.270 nan 0.000 0.459 170 A N 6.208 128.828 122.820 -0.333 0.000 2.406 170 A HA 0.224 4.548 4.320 0.006 0.000 0.243 170 A C -1.585 175.634 177.584 -0.607 0.000 1.082 170 A CA -1.172 50.280 52.037 -0.976 0.000 0.786 170 A CB 0.071 18.704 19.000 -0.611 0.000 1.029 170 A HN 0.760 nan 8.150 nan 0.000 0.495 171 P HA -0.176 nan 4.420 nan 0.000 0.217 171 P C 0.990 178.388 177.300 0.163 0.000 1.151 171 P CA 1.497 64.521 63.100 -0.126 0.000 0.828 171 P CB 0.013 31.773 31.700 0.099 0.000 0.788 172 E N 0.838 121.193 120.200 0.257 0.000 2.085 172 E HA -0.165 4.189 4.350 0.006 0.000 0.194 172 E C 2.240 178.941 176.600 0.168 0.000 0.994 172 E CA 1.136 57.751 56.400 0.359 0.000 0.801 172 E CB -1.330 28.602 29.700 0.385 0.000 0.743 172 E HN 0.307 nan 8.360 nan 0.000 0.453 173 I N 0.948 121.532 120.570 0.024 0.000 2.252 173 I HA -0.212 3.962 4.170 0.006 0.000 0.245 173 I C 2.660 178.776 176.117 -0.002 0.000 1.102 173 I CA 0.826 62.109 61.300 -0.029 0.000 1.385 173 I CB -0.213 37.625 38.000 -0.270 0.000 1.064 173 I HN 0.024 nan 8.210 nan 0.000 0.414 174 L N 0.135 121.338 121.223 -0.033 0.000 2.275 174 L HA -0.136 4.208 4.340 0.006 0.000 0.215 174 L C 2.129 179.011 176.870 0.020 0.000 1.119 174 L CA 0.894 55.715 54.840 -0.033 0.000 0.790 174 L CB -0.188 41.817 42.059 -0.089 0.000 0.919 174 L HN 0.291 nan 8.230 nan 0.000 0.443 175 L N -0.915 120.351 121.223 0.072 0.000 2.591 175 L HA 0.161 4.505 4.340 0.006 0.000 0.228 175 L C 1.413 178.338 176.870 0.092 0.000 1.133 175 L CA 0.635 55.540 54.840 0.109 0.000 0.880 175 L CB -0.021 42.108 42.059 0.117 0.000 1.033 175 L HN 0.463 nan 8.230 nan 0.000 0.450 176 G N -0.946 107.903 108.800 0.080 0.000 2.184 176 G HA2 -0.268 3.696 3.960 0.006 0.000 0.206 176 G HA3 -0.268 3.696 3.960 0.006 0.000 0.206 176 G C 0.325 175.270 174.900 0.075 0.000 0.995 176 G CA -0.109 45.032 45.100 0.067 0.000 0.651 176 G HN 0.260 nan 8.290 nan 0.000 0.511 177 C N 3.069 122.442 119.300 0.121 0.000 2.638 177 C HA 0.487 4.951 4.460 0.006 0.000 0.410 177 C C 2.091 177.154 174.990 0.122 0.000 1.404 177 C CA 0.744 59.846 59.018 0.140 0.000 1.651 177 C CB -0.112 27.764 27.740 0.225 0.000 2.495 177 C HN 0.567 nan 8.230 nan 0.000 0.606 178 K N 3.906 124.245 120.400 -0.102 0.000 2.379 178 K HA 0.007 4.331 4.320 0.006 0.000 0.194 178 K C -0.474 175.696 176.600 -0.718 0.000 1.031 178 K CA 0.792 56.848 56.287 -0.385 0.000 1.037 178 K CB 0.078 32.254 32.500 -0.540 0.000 0.824 178 K HN 0.756 nan 8.250 nan 0.000 0.516 179 Y N 2.169 122.355 120.300 -0.189 0.000 2.806 179 Y HA 0.220 4.774 4.550 0.006 0.000 0.364 179 Y C -0.619 175.196 175.900 -0.141 0.000 1.101 179 Y CA -1.857 56.106 58.100 -0.228 0.000 1.256 179 Y CB -0.217 38.189 38.460 -0.091 0.000 1.363 179 Y HN 0.014 nan 8.280 nan 0.000 0.592 180 Y N -1.243 119.144 120.300 0.144 0.000 2.307 180 Y HA 0.687 5.240 4.550 0.006 0.000 0.324 180 Y C 0.683 176.642 175.900 0.098 0.000 1.238 180 Y CA -1.708 56.462 58.100 0.117 0.000 1.280 180 Y CB 0.491 39.001 38.460 0.084 0.000 1.248 180 Y HN 0.245 nan 8.280 nan 0.000 0.508 181 S N -0.280 115.582 115.700 0.270 0.000 2.590 181 S HA 0.219 4.693 4.470 0.006 0.000 0.282 181 S C 1.297 175.960 174.600 0.104 0.000 1.136 181 S CA -0.056 58.233 58.200 0.148 0.000 1.030 181 S CB 0.411 63.661 63.200 0.083 0.000 1.195 181 S HN 0.934 nan 8.310 nan 0.000 0.506 182 T N -1.667 112.846 114.554 -0.069 0.000 2.881 182 T HA -0.048 4.306 4.350 0.006 0.000 0.270 182 T C 2.012 176.643 174.700 -0.115 0.000 1.068 182 T CA 1.295 63.185 62.100 -0.351 0.000 1.131 182 T CB -1.273 67.007 68.868 -0.981 0.000 0.871 182 T HN 0.944 nan 8.240 nan 0.000 0.479 183 A N 2.082 124.904 122.820 0.003 0.000 1.997 183 A HA -0.075 4.248 4.320 0.006 0.000 0.221 183 A C 2.747 180.428 177.584 0.161 0.000 1.172 183 A CA 2.358 54.456 52.037 0.102 0.000 0.645 183 A CB -1.396 17.666 19.000 0.103 0.000 0.813 183 A HN 0.977 nan 8.150 nan 0.000 0.454 184 V N -1.792 118.200 119.914 0.130 0.000 2.392 184 V HA -0.264 3.860 4.120 0.006 0.000 0.249 184 V C 1.820 178.030 176.094 0.192 0.000 1.059 184 V CA 2.405 64.774 62.300 0.115 0.000 1.051 184 V CB -0.961 30.851 31.823 -0.018 0.000 0.658 184 V HN 0.442 nan 8.190 nan 0.000 0.455 185 D N 0.557 121.077 120.400 0.200 0.000 2.097 185 D HA -0.088 4.555 4.640 0.006 0.000 0.195 185 D C 2.071 178.499 176.300 0.214 0.000 0.989 185 D CA 1.777 55.902 54.000 0.209 0.000 0.827 185 D CB -0.240 40.764 40.800 0.340 0.000 0.966 185 D HN 0.511 nan 8.370 nan 0.000 0.456 186 I N 0.853 121.576 120.570 0.255 0.000 2.264 186 I HA -0.237 3.937 4.170 0.006 0.000 0.248 186 I C 2.282 178.513 176.117 0.190 0.000 1.111 186 I CA 0.933 62.352 61.300 0.198 0.000 1.382 186 I CB -0.080 38.035 38.000 0.191 0.000 1.060 186 I HN 0.214 nan 8.210 nan 0.000 0.418 187 W N 1.003 122.347 121.300 0.073 0.000 2.354 187 W HA -0.244 4.420 4.660 0.005 0.000 0.315 187 W C 2.550 179.133 176.519 0.107 0.000 1.206 187 W CA 1.942 59.332 57.345 0.074 0.000 1.290 187 W CB -0.652 28.843 29.460 0.059 0.000 1.152 187 W HN 0.093 nan 8.180 nan 0.000 0.489 188 S N 1.416 117.333 115.700 0.362 0.000 2.359 188 S HA -0.262 4.212 4.470 0.006 0.000 0.223 188 S C 1.745 176.422 174.600 0.130 0.000 1.039 188 S CA 1.763 60.130 58.200 0.278 0.000 1.042 188 S CB -1.091 62.217 63.200 0.179 0.000 0.915 188 S HN 0.252 nan 8.310 nan 0.000 0.439 189 L N 2.073 123.336 121.223 0.067 0.000 2.013 189 L HA -0.073 4.271 4.340 0.006 0.000 0.212 189 L C 2.383 179.296 176.870 0.072 0.000 1.073 189 L CA 2.186 57.047 54.840 0.036 0.000 0.753 189 L CB -1.445 40.627 42.059 0.022 0.000 0.890 189 L HN 0.348 nan 8.230 nan 0.000 0.432 190 G N -1.597 107.218 108.800 0.026 0.000 2.475 190 G HA2 -0.299 3.665 3.960 0.006 0.000 0.220 190 G HA3 -0.299 3.665 3.960 0.006 0.000 0.220 190 G C 1.602 176.468 174.900 -0.057 0.000 1.125 190 G CA 1.129 46.230 45.100 0.002 0.000 0.755 190 G HN 0.553 nan 8.290 nan 0.000 0.565 191 C N 0.151 119.391 119.300 -0.101 0.000 2.462 191 C HA 0.084 4.548 4.460 0.006 0.000 0.278 191 C C 2.822 177.855 174.990 0.071 0.000 1.253 191 C CA 0.493 59.458 59.018 -0.089 0.000 1.713 191 C CB -1.020 26.756 27.740 0.059 0.000 2.049 191 C HN 0.490 nan 8.230 nan 0.000 0.477 192 I N 0.625 121.315 120.570 0.201 0.000 2.118 192 I HA -0.271 3.903 4.170 0.006 0.000 0.241 192 I C 2.458 178.691 176.117 0.193 0.000 1.070 192 I CA 1.850 63.263 61.300 0.189 0.000 1.327 192 I CB -0.673 37.366 38.000 0.066 0.000 1.034 192 I HN 0.269 nan 8.210 nan 0.000 0.405 193 F N 2.165 122.118 119.950 0.005 0.000 2.045 193 F HA -0.367 4.163 4.527 0.006 0.000 0.297 193 F C 2.478 178.261 175.800 -0.027 0.000 1.114 193 F CA 1.602 59.604 58.000 0.003 0.000 1.207 193 F CB -1.091 37.888 39.000 -0.037 0.000 0.964 193 F HN 0.085 nan 8.300 nan 0.000 0.486 194 A N -0.314 122.388 122.820 -0.196 0.000 1.940 194 A HA -0.273 4.051 4.320 0.006 0.000 0.219 194 A C 2.291 179.757 177.584 -0.197 0.000 1.176 194 A CA 1.901 53.728 52.037 -0.351 0.000 0.631 194 A CB -1.095 17.689 19.000 -0.360 0.000 0.814 194 A HN 0.618 nan 8.150 nan 0.000 0.446 195 E N -0.822 119.332 120.200 -0.077 0.000 2.106 195 E HA -0.149 4.205 4.350 0.006 0.000 0.192 195 E C 2.074 178.681 176.600 0.012 0.000 0.984 195 E CA 1.127 57.510 56.400 -0.028 0.000 0.806 195 E CB -0.170 29.577 29.700 0.079 0.000 0.750 195 E HN 0.660 nan 8.360 nan 0.000 0.458 196 M N -0.119 119.527 119.600 0.077 0.000 2.159 196 M HA -0.156 4.328 4.480 0.006 0.000 0.263 196 M C 2.217 178.562 176.300 0.074 0.000 1.063 196 M CA 1.016 56.392 55.300 0.126 0.000 1.110 196 M CB 0.026 32.777 32.600 0.251 0.000 1.374 196 M HN 0.104 nan 8.290 nan 0.000 0.411 197 V N -0.180 119.739 119.914 0.008 0.000 2.488 197 V HA -0.155 3.969 4.120 0.006 0.000 0.246 197 V C 2.505 178.560 176.094 -0.066 0.000 1.046 197 V CA 2.127 64.405 62.300 -0.037 0.000 1.053 197 V CB -0.736 30.996 31.823 -0.152 0.000 0.679 197 V HN 0.613 nan 8.190 nan 0.000 0.458 198 T N -3.035 111.460 114.554 -0.099 0.000 3.037 198 T HA 0.056 4.409 4.350 0.006 0.000 0.252 198 T C 1.035 175.688 174.700 -0.079 0.000 1.073 198 T CA 0.218 62.257 62.100 -0.102 0.000 1.091 198 T CB -0.014 68.767 68.868 -0.146 0.000 0.935 198 T HN 0.466 nan 8.240 nan 0.000 0.488 199 R N -0.072 120.392 120.500 -0.061 0.000 3.654 199 R HA -0.094 4.250 4.340 0.006 0.000 0.302 199 R C -0.101 176.164 176.300 -0.059 0.000 1.166 199 R CA 0.585 56.657 56.100 -0.047 0.000 0.810 199 R CB -2.116 28.155 30.300 -0.048 0.000 1.323 199 R HN 0.586 nan 8.270 nan 0.000 0.478 200 R N -0.039 120.410 120.500 -0.085 0.000 2.561 200 R HA 0.540 4.884 4.340 0.006 0.000 0.266 200 R C -1.090 175.107 176.300 -0.171 0.000 1.091 200 R CA 0.100 56.128 56.100 -0.120 0.000 0.927 200 R CB 1.532 31.746 30.300 -0.143 0.000 1.240 200 R HN 0.179 nan 8.270 nan 0.000 0.449 201 A N 3.373 126.062 122.820 -0.217 0.000 2.531 201 A HA 0.068 4.392 4.320 0.006 0.000 0.236 201 A C 0.852 178.166 177.584 -0.450 0.000 1.062 201 A CA -0.230 51.614 52.037 -0.321 0.000 0.760 201 A CB 0.329 18.998 19.000 -0.551 0.000 0.995 201 A HN 0.721 nan 8.150 nan 0.000 0.501 202 L N 1.841 122.751 121.223 -0.522 0.000 1.988 202 L HA 0.116 4.460 4.340 0.006 0.000 0.207 202 L C 0.294 176.647 176.870 -0.862 0.000 1.071 202 L CA 1.958 56.331 54.840 -0.778 0.000 0.744 202 L CB -0.447 41.001 42.059 -1.017 0.000 0.893 202 L HN 0.619 nan 8.230 nan 0.000 0.433 203 F N 1.146 120.872 119.950 -0.373 0.000 2.449 203 F HA 0.391 4.922 4.527 0.006 0.000 0.344 203 F C -2.041 173.414 175.800 -0.575 0.000 1.180 203 F CA -2.935 54.851 58.000 -0.357 0.000 1.209 203 F CB 0.038 38.928 39.000 -0.184 0.000 1.440 203 F HN 0.064 nan 8.300 nan 0.000 0.526 204 P HA 0.122 nan 4.420 nan 0.000 0.230 204 P C 0.561 177.518 177.300 -0.573 0.000 1.791 204 P CA 0.268 62.473 63.100 -1.492 0.000 1.020 204 P CB 0.303 31.192 31.700 -1.353 0.000 1.977 205 G N 1.899 110.591 108.800 -0.179 0.000 2.432 205 G HA2 0.190 4.154 3.960 0.006 0.000 0.257 205 G HA3 0.190 4.154 3.960 0.006 0.000 0.257 205 G C 0.194 175.235 174.900 0.235 0.000 1.238 205 G CA -0.484 44.643 45.100 0.045 0.000 0.838 205 G HN 0.325 nan 8.290 nan 0.000 0.547 206 D N -1.531 118.947 120.400 0.131 0.000 2.643 206 D HA 0.340 4.984 4.640 0.006 0.000 0.244 206 D C 0.358 176.694 176.300 0.061 0.000 1.257 206 D CA 0.018 54.100 54.000 0.137 0.000 0.831 206 D CB 0.230 41.095 40.800 0.107 0.000 1.043 206 D HN 0.536 nan 8.370 nan 0.000 0.488 207 S N -1.919 113.801 115.700 0.034 0.000 2.710 207 S HA 0.056 4.530 4.470 0.006 0.000 0.274 207 S C 0.335 174.900 174.600 -0.058 0.000 1.029 207 S CA -0.999 57.192 58.200 -0.014 0.000 0.864 207 S CB 0.460 63.646 63.200 -0.025 0.000 1.103 207 S HN -0.051 nan 8.310 nan 0.000 0.460 208 E N 0.041 120.195 120.200 -0.077 0.000 2.110 208 E HA -0.125 4.229 4.350 0.006 0.000 0.193 208 E C 1.551 178.012 176.600 -0.231 0.000 0.988 208 E CA 1.489 57.818 56.400 -0.119 0.000 0.804 208 E CB -0.236 29.411 29.700 -0.088 0.000 0.745 208 E HN 0.525 nan 8.360 nan 0.000 0.458 209 I N 1.764 122.176 120.570 -0.264 0.000 2.353 209 I HA -0.184 3.990 4.170 0.006 0.000 0.248 209 I C 1.890 177.662 176.117 -0.574 0.000 1.119 209 I CA 1.310 62.301 61.300 -0.514 0.000 1.417 209 I CB -0.114 37.636 38.000 -0.417 0.000 1.078 209 I HN -0.063 nan 8.210 nan 0.000 0.421 210 D N -0.626 119.614 120.400 -0.266 0.000 2.117 210 D HA -0.249 4.395 4.640 0.006 0.000 0.198 210 D C 2.130 178.319 176.300 -0.185 0.000 0.982 210 D CA 1.107 55.019 54.000 -0.145 0.000 0.828 210 D CB -0.025 40.746 40.800 -0.047 0.000 0.967 210 D HN 0.234 nan 8.370 nan 0.000 0.464 211 Q N -0.316 119.375 119.800 -0.181 0.000 2.030 211 Q HA -0.108 4.236 4.340 0.006 0.000 0.204 211 Q C 1.983 177.778 176.000 -0.341 0.000 0.986 211 Q CA 1.161 56.863 55.803 -0.167 0.000 0.843 211 Q CB -0.674 28.010 28.738 -0.090 0.000 0.904 211 Q HN 0.275 nan 8.270 nan 0.000 0.420 212 L N -0.398 120.533 121.223 -0.487 0.000 1.989 212 L HA -0.148 4.196 4.340 0.006 0.000 0.211 212 L C 2.214 178.449 176.870 -1.058 0.000 1.071 212 L CA 1.730 56.080 54.840 -0.816 0.000 0.749 212 L CB -1.398 40.101 42.059 -0.934 0.000 0.890 212 L HN 0.267 nan 8.230 nan 0.000 0.431 213 F N 0.130 119.599 119.950 -0.802 0.000 2.126 213 F HA -0.175 4.355 4.527 0.006 0.000 0.299 213 F C 2.697 178.129 175.800 -0.614 0.000 1.096 213 F CA 0.953 58.598 58.000 -0.592 0.000 1.255 213 F CB -1.098 37.806 39.000 -0.160 0.000 0.997 213 F HN 0.134 nan 8.300 nan 0.000 0.479 214 R N 0.122 120.458 120.500 -0.273 0.000 2.105 214 R HA -0.181 4.163 4.340 0.006 0.000 0.239 214 R C 2.243 178.321 176.300 -0.370 0.000 1.135 214 R CA 1.662 57.606 56.100 -0.259 0.000 0.967 214 R CB -0.590 29.628 30.300 -0.136 0.000 0.861 214 R HN 0.290 nan 8.270 nan 0.000 0.442 215 I N -0.234 119.969 120.570 -0.612 0.000 2.315 215 I HA -0.242 3.932 4.170 0.006 0.000 0.248 215 I C 1.729 177.760 176.117 -0.143 0.000 1.117 215 I CA 0.905 61.702 61.300 -0.838 0.000 1.404 215 I CB -0.226 37.378 38.000 -0.660 0.000 1.071 215 I HN 0.028 nan 8.210 nan 0.000 0.419 216 F N 1.391 121.251 119.950 -0.150 0.000 2.102 216 F HA -0.142 4.389 4.527 0.007 0.000 0.298 216 F C 2.557 178.265 175.800 -0.154 0.000 1.105 216 F CA 1.239 59.244 58.000 0.008 0.000 1.239 216 F CB -1.180 37.926 39.000 0.176 0.000 0.991 216 F HN -0.019 nan 8.300 nan 0.000 0.474 217 R N -0.772 119.496 120.500 -0.387 0.000 2.341 217 R HA -0.070 4.274 4.340 0.006 0.000 0.213 217 R C 1.534 177.718 176.300 -0.193 0.000 1.082 217 R CA 1.416 57.174 56.100 -0.571 0.000 1.017 217 R CB -0.375 29.419 30.300 -0.844 0.000 0.860 217 R HN 0.257 nan 8.270 nan 0.000 0.473 218 T N -0.561 113.955 114.554 -0.064 0.000 3.026 218 T HA 0.176 4.530 4.350 0.006 0.000 0.245 218 T C 1.303 176.009 174.700 0.009 0.000 1.004 218 T CA 0.233 62.323 62.100 -0.018 0.000 1.069 218 T CB 0.428 69.370 68.868 0.123 0.000 1.005 218 T HN 0.075 nan 8.240 nan 0.000 0.472 219 L N 0.878 122.170 121.223 0.115 0.000 2.693 219 L HA 0.473 4.817 4.340 0.006 0.000 0.235 219 L C 1.093 178.176 176.870 0.355 0.000 1.127 219 L CA -0.370 54.591 54.840 0.202 0.000 0.914 219 L CB -0.309 41.833 42.059 0.138 0.000 1.193 219 L HN 0.406 nan 8.230 nan 0.000 0.502 220 G N 0.610 109.586 108.800 0.293 0.000 2.758 220 G HA2 -0.201 3.762 3.960 0.006 0.000 0.686 220 G HA3 -0.201 3.762 3.960 0.006 0.000 0.686 220 G C -0.293 174.738 174.900 0.217 0.000 1.389 220 G CA -0.757 44.504 45.100 0.268 0.000 0.845 220 G HN -0.008 nan 8.290 nan 0.000 0.572 221 T N 4.414 118.991 114.554 0.038 0.000 2.761 221 T HA 0.537 4.891 4.350 0.006 0.000 0.296 221 T C -1.109 173.393 174.700 -0.330 0.000 0.934 221 T CA 0.021 61.877 62.100 -0.406 0.000 1.091 221 T CB 1.358 69.998 68.868 -0.379 0.000 0.896 221 T HN 0.696 nan 8.240 nan 0.000 0.515 222 P HA 0.333 nan 4.420 nan 0.000 0.271 222 P C -0.979 176.253 177.300 -0.113 0.000 1.233 222 P CA -0.250 62.633 63.100 -0.363 0.000 0.789 222 P CB 0.686 32.050 31.700 -0.559 0.000 0.951 223 D N -2.094 118.286 120.400 -0.034 0.000 2.713 223 D HA 0.083 4.727 4.640 0.006 0.000 0.306 223 D C 0.568 176.859 176.300 -0.015 0.000 1.299 223 D CA -0.577 53.404 54.000 -0.032 0.000 0.823 223 D CB -0.166 40.631 40.800 -0.004 0.000 1.353 223 D HN 0.115 nan 8.370 nan 0.000 0.447 224 E N -0.355 119.811 120.200 -0.056 0.000 2.396 224 E HA -0.052 4.302 4.350 0.006 0.000 0.200 224 E C 1.834 178.452 176.600 0.030 0.000 1.023 224 E CA 0.602 56.984 56.400 -0.030 0.000 0.857 224 E CB -0.092 29.573 29.700 -0.058 0.000 0.775 224 E HN 0.377 nan 8.360 nan 0.000 0.525 225 V N 0.819 120.756 119.914 0.038 0.000 2.379 225 V HA -0.163 3.961 4.120 0.006 0.000 0.245 225 V C 2.401 178.542 176.094 0.079 0.000 1.044 225 V CA 1.670 64.000 62.300 0.050 0.000 1.036 225 V CB -0.256 31.593 31.823 0.044 0.000 0.664 225 V HN 0.237 nan 8.190 nan 0.000 0.453 226 V N -5.803 114.180 119.914 0.115 0.000 3.523 226 V HA 0.230 4.354 4.120 0.006 0.000 0.255 226 V C 0.663 176.896 176.094 0.232 0.000 1.226 226 V CA -0.059 62.332 62.300 0.151 0.000 1.092 226 V CB 0.369 32.306 31.823 0.190 0.000 0.817 226 V HN 0.530 nan 8.190 nan 0.000 0.458 227 W N 2.706 124.010 121.300 0.007 0.000 2.237 227 W HA 0.613 5.277 4.660 0.007 0.000 0.289 227 W C -3.358 173.143 176.519 -0.029 0.000 0.988 227 W CA -3.305 54.046 57.345 0.010 0.000 1.671 227 W CB 0.884 30.340 29.460 -0.007 0.000 1.746 227 W HN 0.107 nan 8.180 nan 0.000 0.380 228 P HA 0.176 nan 4.420 nan 0.000 0.258 228 P C 0.881 178.204 177.300 0.039 0.000 1.187 228 P CA 2.438 65.604 63.100 0.110 0.000 0.767 228 P CB 0.541 32.307 31.700 0.111 0.000 0.770 229 G N 2.220 110.955 108.800 -0.107 0.000 2.194 229 G HA2 -0.306 3.657 3.960 0.006 0.000 0.236 229 G HA3 -0.306 3.657 3.960 0.006 0.000 0.236 229 G C 1.028 175.690 174.900 -0.397 0.000 0.987 229 G CA 0.100 45.092 45.100 -0.179 0.000 0.635 229 G HN 0.491 nan 8.290 nan 0.000 0.520 230 V N 1.856 121.397 119.914 -0.622 0.000 2.324 230 V HA -0.176 3.948 4.120 0.006 0.000 0.250 230 V C 3.060 178.573 176.094 -0.968 0.000 1.060 230 V CA 4.121 65.826 62.300 -0.992 0.000 1.042 230 V CB -0.578 30.680 31.823 -0.942 0.000 0.650 230 V HN 1.154 nan 8.190 nan 0.000 0.450 231 T N -3.242 110.713 114.554 -0.999 0.000 3.035 231 T HA -0.061 4.293 4.350 0.006 0.000 0.268 231 T C 1.619 176.012 174.700 -0.511 0.000 1.109 231 T CA 1.409 62.748 62.100 -1.268 0.000 1.119 231 T CB -0.321 68.117 68.868 -0.717 0.000 0.900 231 T HN 0.492 nan 8.240 nan 0.000 0.503 232 S N 1.004 116.497 115.700 -0.345 0.000 2.593 232 S HA 0.367 4.840 4.470 0.006 0.000 0.217 232 S C 0.719 175.254 174.600 -0.108 0.000 0.966 232 S CA -0.189 57.913 58.200 -0.164 0.000 0.914 232 S CB -0.354 62.770 63.200 -0.127 0.000 0.776 232 S HN 0.523 nan 8.310 nan 0.000 0.523 233 M N 1.789 121.305 119.600 -0.140 0.000 2.243 233 M HA 0.164 4.648 4.480 0.006 0.000 0.341 233 M C -1.633 174.690 176.300 0.039 0.000 1.130 233 M CA -1.847 53.423 55.300 -0.051 0.000 1.162 233 M CB -0.122 32.422 32.600 -0.093 0.000 1.497 233 M HN -0.145 nan 8.290 nan 0.000 0.456 234 P HA -0.217 nan 4.420 nan 0.000 0.217 234 P C 0.290 177.623 177.300 0.055 0.000 1.162 234 P CA 1.603 64.727 63.100 0.040 0.000 0.901 234 P CB 0.129 31.849 31.700 0.032 0.000 0.793 235 D N -3.741 116.710 120.400 0.084 0.000 2.369 235 D HA 0.016 4.660 4.640 0.006 0.000 0.211 235 D C 0.349 176.735 176.300 0.143 0.000 1.077 235 D CA -0.210 53.844 54.000 0.089 0.000 0.842 235 D CB -0.414 40.440 40.800 0.090 0.000 0.947 235 D HN 0.233 nan 8.370 nan 0.000 0.509 236 Y N 2.543 122.881 120.300 0.063 0.000 2.511 236 Y HA 0.052 4.606 4.550 0.007 0.000 0.332 236 Y C 0.050 175.837 175.900 -0.188 0.000 1.177 236 Y CA 0.127 58.299 58.100 0.119 0.000 1.422 236 Y CB 0.481 38.954 38.460 0.022 0.000 1.271 236 Y HN -0.380 nan 8.280 nan 0.000 0.550 237 K N 8.105 127.661 120.400 -1.407 0.000 2.502 237 K HA 0.230 4.554 4.320 0.006 0.000 0.254 237 K C -2.335 173.529 176.600 -1.227 0.000 0.947 237 K CA -1.788 53.778 56.287 -1.203 0.000 0.834 237 K CB 1.767 33.561 32.500 -1.177 0.000 1.112 237 K HN 0.411 nan 8.250 nan 0.000 0.427 238 P HA -0.210 nan 4.420 nan 0.000 0.219 238 P C 0.958 178.115 177.300 -0.238 0.000 1.144 238 P CA 1.339 64.307 63.100 -0.220 0.000 0.806 238 P CB 0.253 31.915 31.700 -0.065 0.000 0.771 239 S N -2.855 112.652 115.700 -0.320 0.000 2.650 239 S HA 0.045 4.519 4.470 0.006 0.000 0.219 239 S C 0.469 174.994 174.600 -0.125 0.000 0.960 239 S CA -0.360 57.721 58.200 -0.199 0.000 0.925 239 S CB -1.127 61.974 63.200 -0.165 0.000 0.775 239 S HN -0.152 nan 8.310 nan 0.000 0.525 240 F N 3.335 123.202 119.950 -0.138 0.000 2.563 240 F HA 0.371 4.902 4.527 0.006 0.000 0.363 240 F C -2.061 173.580 175.800 -0.264 0.000 1.123 240 F CA -2.419 55.532 58.000 -0.082 0.000 1.307 240 F CB -0.462 38.514 39.000 -0.039 0.000 1.115 240 F HN 0.043 nan 8.300 nan 0.000 0.592 241 P HA 0.008 nan 4.420 nan 0.000 0.268 241 P C -0.799 176.115 177.300 -0.644 0.000 1.205 241 P CA -0.072 62.585 63.100 -0.737 0.000 0.771 241 P CB 0.451 31.199 31.700 -1.587 0.000 0.858 242 K N 3.423 123.512 120.400 -0.518 0.000 2.244 242 K HA 0.224 4.548 4.320 0.006 0.000 0.263 242 K C -0.324 176.128 176.600 -0.246 0.000 1.103 242 K CA -0.042 56.071 56.287 -0.290 0.000 0.966 242 K CB 0.229 32.627 32.500 -0.170 0.000 1.429 242 K HN 0.511 nan 8.250 nan 0.000 0.434 243 W N 0.724 121.978 121.300 -0.075 0.000 2.359 243 W HA 0.456 5.120 4.660 0.006 0.000 0.344 243 W C 0.443 176.957 176.519 -0.008 0.000 1.170 243 W CA -0.941 56.387 57.345 -0.030 0.000 1.296 243 W CB 1.209 30.673 29.460 0.005 0.000 1.197 243 W HN 0.361 nan 8.180 nan 0.000 0.618 244 A N 2.267 125.253 122.820 0.276 0.000 2.295 244 A HA 0.515 4.839 4.320 0.006 0.000 0.318 244 A C -0.021 177.659 177.584 0.161 0.000 1.134 244 A CA -0.810 51.328 52.037 0.169 0.000 0.827 244 A CB 0.693 19.765 19.000 0.121 0.000 1.136 244 A HN 0.652 nan 8.150 nan 0.000 0.493 245 R N 1.159 121.744 120.500 0.141 0.000 2.421 245 R HA 0.149 4.493 4.340 0.006 0.000 0.305 245 R C -0.580 175.768 176.300 0.080 0.000 1.039 245 R CA -0.131 56.047 56.100 0.131 0.000 1.003 245 R CB 0.230 30.626 30.300 0.160 0.000 0.959 245 R HN 0.732 nan 8.270 nan 0.000 0.427 246 Q N 1.940 121.758 119.800 0.030 0.000 2.306 246 Q HA 0.088 4.432 4.340 0.006 0.000 0.241 246 Q C -0.766 175.222 176.000 -0.021 0.000 0.948 246 Q CA 0.008 55.805 55.803 -0.011 0.000 0.886 246 Q CB 0.876 29.576 28.738 -0.063 0.000 1.227 246 Q HN 0.506 nan 8.270 nan 0.000 0.457 247 D N 0.911 121.308 120.400 -0.005 0.000 2.425 247 D HA -0.056 4.588 4.640 0.006 0.000 0.247 247 D C 0.261 176.560 176.300 -0.001 0.000 1.147 247 D CA 0.212 54.230 54.000 0.031 0.000 0.879 247 D CB 0.429 41.246 40.800 0.029 0.000 1.179 247 D HN 0.469 nan 8.370 nan 0.000 0.456 248 F N 1.603 121.534 119.950 -0.032 0.000 2.451 248 F HA -0.171 4.360 4.527 0.008 0.000 0.299 248 F C 2.589 178.340 175.800 -0.081 0.000 1.101 248 F CA 0.900 58.860 58.000 -0.067 0.000 1.436 248 F CB 0.043 38.999 39.000 -0.074 0.000 1.074 248 F HN 0.378 nan 8.300 nan 0.000 0.553 249 S N -0.773 114.992 115.700 0.108 0.000 2.447 249 S HA -0.213 4.260 4.470 0.006 0.000 0.233 249 S C 1.919 176.513 174.600 -0.009 0.000 1.006 249 S CA 1.034 59.259 58.200 0.042 0.000 0.957 249 S CB -0.412 62.806 63.200 0.029 0.000 0.773 249 S HN 0.477 nan 8.310 nan 0.000 0.507 250 K N 0.412 120.789 120.400 -0.040 0.000 2.367 250 K HA 0.267 4.591 4.320 0.006 0.000 0.194 250 K C 1.296 177.819 176.600 -0.128 0.000 1.027 250 K CA 0.250 56.492 56.287 -0.075 0.000 1.075 250 K CB 0.202 32.659 32.500 -0.071 0.000 0.845 250 K HN 0.297 nan 8.250 nan 0.000 0.529 251 V N 0.597 120.409 119.914 -0.170 0.000 2.300 251 V HA -0.085 4.039 4.120 0.006 0.000 0.241 251 V C 1.219 177.185 176.094 -0.213 0.000 1.034 251 V CA 1.118 63.260 62.300 -0.265 0.000 1.021 251 V CB 0.647 32.167 31.823 -0.505 0.000 0.662 251 V HN 0.218 nan 8.190 nan 0.000 0.458 252 V N -0.608 119.221 119.914 -0.142 0.000 2.737 252 V HA 0.429 4.553 4.120 0.006 0.000 0.320 252 V C -2.414 173.604 176.094 -0.127 0.000 1.174 252 V CA -1.815 60.383 62.300 -0.170 0.000 1.355 252 V CB -0.309 31.370 31.823 -0.240 0.000 1.558 252 V HN 0.356 nan 8.190 nan 0.000 0.618 253 P HA 0.403 nan 4.420 nan 0.000 0.282 253 P C -2.437 174.821 177.300 -0.069 0.000 1.249 253 P CA -1.464 61.595 63.100 -0.068 0.000 0.806 253 P CB 1.513 33.179 31.700 -0.057 0.000 0.984 254 P HA 0.220 nan 4.420 nan 0.000 0.221 254 P C -0.199 177.092 177.300 -0.014 0.000 1.854 254 P CA -0.515 62.569 63.100 -0.026 0.000 0.985 254 P CB -0.020 31.671 31.700 -0.015 0.000 1.711 255 L N 2.079 123.278 121.223 -0.039 0.000 2.426 255 L HA 0.193 4.537 4.340 0.006 0.000 0.271 255 L C 0.360 177.229 176.870 -0.001 0.000 1.169 255 L CA 0.083 54.908 54.840 -0.024 0.000 0.836 255 L CB 0.132 42.109 42.059 -0.136 0.000 1.112 255 L HN 0.080 nan 8.230 nan 0.000 0.465 256 D N 1.570 122.008 120.400 0.063 0.000 2.398 256 D HA 0.062 4.706 4.640 0.006 0.000 0.247 256 D C 0.814 177.131 176.300 0.028 0.000 1.227 256 D CA -0.190 53.847 54.000 0.063 0.000 0.980 256 D CB 0.459 41.327 40.800 0.113 0.000 1.106 256 D HN 0.637 nan 8.370 nan 0.000 0.493 257 E N -0.324 119.894 120.200 0.030 0.000 2.130 257 E HA -0.233 4.120 4.350 0.006 0.000 0.196 257 E C 1.145 177.758 176.600 0.023 0.000 0.998 257 E CA 1.639 58.044 56.400 0.008 0.000 0.806 257 E CB -0.351 29.360 29.700 0.017 0.000 0.738 257 E HN 0.492 nan 8.360 nan 0.000 0.459 258 D N -0.844 119.623 120.400 0.112 0.000 2.117 258 D HA -0.122 4.522 4.640 0.006 0.000 0.197 258 D C 1.802 178.070 176.300 -0.054 0.000 0.987 258 D CA 1.454 55.594 54.000 0.233 0.000 0.829 258 D CB -0.607 40.452 40.800 0.432 0.000 0.961 258 D HN 0.383 nan 8.370 nan 0.000 0.460 259 G N 1.099 109.742 108.800 -0.261 0.000 2.434 259 G HA2 -0.259 3.705 3.960 0.006 0.000 0.214 259 G HA3 -0.259 3.705 3.960 0.006 0.000 0.214 259 G C 1.667 176.302 174.900 -0.442 0.000 1.202 259 G CA 0.344 45.005 45.100 -0.732 0.000 0.788 259 G HN 0.196 nan 8.290 nan 0.000 0.539 260 R N 0.369 120.693 120.500 -0.294 0.000 2.103 260 R HA -0.113 4.231 4.340 0.006 0.000 0.242 260 R C 2.858 178.906 176.300 -0.419 0.000 1.142 260 R CA 1.497 57.400 56.100 -0.328 0.000 0.960 260 R CB -0.693 29.489 30.300 -0.197 0.000 0.858 260 R HN 0.424 nan 8.270 nan 0.000 0.439 261 S N 1.132 116.687 115.700 -0.242 0.000 2.344 261 S HA -0.142 4.332 4.470 0.006 0.000 0.217 261 S C 1.969 176.456 174.600 -0.189 0.000 1.033 261 S CA 1.212 59.328 58.200 -0.140 0.000 1.017 261 S CB -0.283 62.976 63.200 0.098 0.000 0.941 261 S HN 0.252 nan 8.310 nan 0.000 0.430 262 L N 1.484 122.523 121.223 -0.306 0.000 2.043 262 L HA -0.058 4.286 4.340 0.006 0.000 0.212 262 L C 2.224 178.893 176.870 -0.335 0.000 1.075 262 L CA 1.965 56.468 54.840 -0.562 0.000 0.752 262 L CB -0.920 40.495 42.059 -1.073 0.000 0.891 262 L HN 0.498 nan 8.230 nan 0.000 0.432 263 L N -1.081 119.954 121.223 -0.313 0.000 1.994 263 L HA -0.180 4.164 4.340 0.006 0.000 0.208 263 L C 2.709 179.347 176.870 -0.386 0.000 1.071 263 L CA 2.156 56.847 54.840 -0.248 0.000 0.745 263 L CB -1.155 40.731 42.059 -0.288 0.000 0.892 263 L HN 0.446 nan 8.230 nan 0.000 0.431 264 S N -0.933 114.361 115.700 -0.676 0.000 2.380 264 S HA -0.323 4.150 4.470 0.006 0.000 0.229 264 S C 1.939 176.135 174.600 -0.674 0.000 1.043 264 S CA 2.048 59.766 58.200 -0.804 0.000 1.038 264 S CB -0.296 62.399 63.200 -0.842 0.000 0.872 264 S HN 0.720 nan 8.310 nan 0.000 0.456 265 Q N -0.511 118.955 119.800 -0.557 0.000 2.297 265 Q HA 0.118 4.462 4.340 0.006 0.000 0.204 265 Q C 2.066 177.884 176.000 -0.302 0.000 0.962 265 Q CA 1.045 56.515 55.803 -0.555 0.000 0.879 265 Q CB -0.123 28.524 28.738 -0.151 0.000 0.947 265 Q HN 0.600 nan 8.270 nan 0.000 0.462 266 M N -0.233 119.233 119.600 -0.225 0.000 2.506 266 M HA 0.014 4.498 4.480 0.006 0.000 0.260 266 M C 0.934 177.159 176.300 -0.126 0.000 1.104 266 M CA 0.845 56.083 55.300 -0.103 0.000 1.112 266 M CB 0.512 33.064 32.600 -0.080 0.000 1.401 266 M HN 0.119 nan 8.290 nan 0.000 0.473 267 L N -0.731 120.347 121.223 -0.242 0.000 2.965 267 L HA 0.204 4.548 4.340 0.006 0.000 0.254 267 L C -0.117 176.774 176.870 0.036 0.000 1.220 267 L CA -0.444 54.227 54.840 -0.282 0.000 1.023 267 L CB -0.388 41.397 42.059 -0.456 0.000 1.355 267 L HN 0.145 nan 8.230 nan 0.000 0.545 268 H N -0.563 118.553 119.070 0.077 0.000 2.886 268 H HA -0.001 4.559 4.556 0.006 0.000 0.329 268 H C 0.595 175.925 175.328 0.003 0.000 1.044 268 H CA 0.311 56.382 56.048 0.038 0.000 1.456 268 H CB 0.826 30.602 29.762 0.023 0.000 1.464 268 H HN 0.038 nan 8.280 nan 0.000 0.573 269 Y N 0.764 121.100 120.300 0.060 0.000 2.070 269 Y HA -0.222 4.331 4.550 0.006 0.000 0.280 269 Y C 1.573 176.792 175.900 -1.135 0.000 1.148 269 Y CA 1.688 59.503 58.100 -0.475 0.000 1.125 269 Y CB -0.122 38.145 38.460 -0.322 0.000 0.975 269 Y HN 0.581 nan 8.280 nan 0.000 0.492 270 D N 1.037 120.998 120.400 -0.732 0.000 2.368 270 D HA -0.030 4.613 4.640 0.006 0.000 0.268 270 D C -1.942 174.195 176.300 -0.273 0.000 1.298 270 D CA -1.267 52.312 54.000 -0.700 0.000 0.938 270 D CB 0.985 41.643 40.800 -0.236 0.000 1.101 270 D HN 0.072 nan 8.370 nan 0.000 0.509 271 P HA -0.186 nan 4.420 nan 0.000 0.218 271 P C 1.177 178.505 177.300 0.046 0.000 1.154 271 P CA 0.939 64.035 63.100 -0.005 0.000 0.872 271 P CB 0.191 31.940 31.700 0.083 0.000 0.790 272 N N -1.295 117.435 118.700 0.050 0.000 2.512 272 N HA -0.113 4.631 4.740 0.006 0.000 0.183 272 N C 1.418 176.957 175.510 0.048 0.000 1.073 272 N CA 0.930 54.015 53.050 0.059 0.000 0.911 272 N CB -0.011 38.517 38.487 0.068 0.000 0.964 272 N HN -0.046 nan 8.380 nan 0.000 0.447 273 K N 0.559 120.976 120.400 0.028 0.000 2.308 273 K HA 0.178 4.502 4.320 0.006 0.000 0.197 273 K C 0.344 177.024 176.600 0.134 0.000 1.049 273 K CA -0.030 56.267 56.287 0.016 0.000 0.991 273 K CB 0.145 32.578 32.500 -0.112 0.000 0.836 273 K HN -0.008 nan 8.250 nan 0.000 0.500 274 R N 1.311 121.906 120.500 0.158 0.000 2.585 274 R HA -0.038 4.306 4.340 0.006 0.000 0.275 274 R C -0.015 176.383 176.300 0.163 0.000 1.018 274 R CA -0.055 56.168 56.100 0.206 0.000 1.072 274 R CB 0.137 30.537 30.300 0.166 0.000 0.953 274 R HN 0.105 nan 8.270 nan 0.000 0.419 275 I N 3.336 123.996 120.570 0.150 0.000 2.752 275 I HA -0.085 4.089 4.170 0.006 0.000 0.287 275 I C 0.407 176.597 176.117 0.121 0.000 1.188 275 I CA 0.938 62.313 61.300 0.125 0.000 1.427 275 I CB 0.777 38.835 38.000 0.097 0.000 1.365 275 I HN 0.795 nan 8.210 nan 0.000 0.585 276 S N 6.217 121.989 115.700 0.119 0.000 2.693 276 S HA 0.532 5.006 4.470 0.006 0.000 0.276 276 S C 1.042 175.722 174.600 0.133 0.000 1.192 276 S CA -0.151 58.126 58.200 0.128 0.000 0.994 276 S CB 1.548 64.814 63.200 0.111 0.000 1.012 276 S HN 0.761 nan 8.310 nan 0.000 0.550 277 A N 1.758 124.674 122.820 0.160 0.000 1.835 277 A HA -0.080 4.244 4.320 0.006 0.000 0.215 277 A C 2.090 179.714 177.584 0.066 0.000 1.199 277 A CA 2.060 54.161 52.037 0.107 0.000 0.615 277 A CB -1.324 17.739 19.000 0.105 0.000 0.838 277 A HN 0.861 nan 8.150 nan 0.000 0.444 278 K N 0.168 120.612 120.400 0.073 0.000 2.127 278 K HA -0.133 4.191 4.320 0.006 0.000 0.208 278 K C 1.933 178.581 176.600 0.080 0.000 1.047 278 K CA 1.960 58.281 56.287 0.057 0.000 0.927 278 K CB -0.686 31.852 32.500 0.063 0.000 0.716 278 K HN 0.402 nan 8.250 nan 0.000 0.450 279 A N 0.173 123.054 122.820 0.102 0.000 1.873 279 A HA 0.033 4.357 4.320 0.006 0.000 0.215 279 A C 2.350 180.042 177.584 0.179 0.000 1.186 279 A CA 1.856 53.969 52.037 0.126 0.000 0.616 279 A CB -1.051 18.020 19.000 0.119 0.000 0.823 279 A HN 0.388 nan 8.150 nan 0.000 0.442 280 A N -0.139 122.789 122.820 0.181 0.000 2.032 280 A HA -0.098 4.226 4.320 0.006 0.000 0.221 280 A C 2.045 179.898 177.584 0.449 0.000 1.165 280 A CA 1.553 53.750 52.037 0.268 0.000 0.645 280 A CB -0.673 18.448 19.000 0.201 0.000 0.807 280 A HN 0.508 nan 8.150 nan 0.000 0.453 281 L N -1.477 119.902 121.223 0.261 0.000 2.275 281 L HA -0.085 4.259 4.340 0.006 0.000 0.215 281 L C 2.523 179.667 176.870 0.456 0.000 1.119 281 L CA 0.840 55.826 54.840 0.243 0.000 0.790 281 L CB -0.283 41.756 42.059 -0.033 0.000 0.919 281 L HN 0.407 nan 8.230 nan 0.000 0.443 282 A N -2.200 120.827 122.820 0.345 0.000 2.345 282 A HA -0.000 4.324 4.320 0.006 0.000 0.225 282 A C 0.705 178.462 177.584 0.289 0.000 1.243 282 A CA -0.215 51.991 52.037 0.282 0.000 0.875 282 A CB -0.531 18.575 19.000 0.176 0.000 0.929 282 A HN 0.287 nan 8.150 nan 0.000 0.502 283 H N 0.841 120.066 119.070 0.257 0.000 2.683 283 H HA 0.174 4.736 4.556 0.009 0.000 0.339 283 H C -1.853 173.531 175.328 0.092 0.000 1.081 283 H CA -1.621 54.508 56.048 0.135 0.000 1.432 283 H CB 1.231 31.039 29.762 0.077 0.000 1.462 283 H HN -0.022 nan 8.280 nan 0.000 0.557 284 P HA -0.245 nan 4.420 nan 0.000 0.219 284 P C 1.336 178.753 177.300 0.195 0.000 1.151 284 P CA 1.258 64.395 63.100 0.061 0.000 0.850 284 P CB -0.227 31.412 31.700 -0.102 0.000 0.784 285 F N -1.146 118.918 119.950 0.190 0.000 2.307 285 F HA -0.115 4.416 4.527 0.005 0.000 0.301 285 F C 1.185 176.783 175.800 -0.336 0.000 1.076 285 F CA 1.171 59.047 58.000 -0.205 0.000 1.383 285 F CB -0.475 38.182 39.000 -0.571 0.000 1.055 285 F HN -0.179 nan 8.300 nan 0.000 0.526 286 F N -0.119 119.894 119.950 0.106 0.000 2.730 286 F HA 0.207 4.738 4.527 0.006 0.000 0.295 286 F C 1.907 177.644 175.800 -0.105 0.000 1.143 286 F CA -0.350 57.610 58.000 -0.066 0.000 1.367 286 F CB -0.909 38.157 39.000 0.110 0.000 0.970 286 F HN -0.008 nan 8.300 nan 0.000 0.514 287 Q N 0.681 120.493 119.800 0.020 0.000 2.123 287 Q HA -0.118 4.225 4.340 0.006 0.000 0.199 287 Q C 0.594 176.561 176.000 -0.055 0.000 0.966 287 Q CA 1.397 57.199 55.803 -0.002 0.000 0.845 287 Q CB 0.046 28.780 28.738 -0.006 0.000 0.907 287 Q HN 0.491 nan 8.270 nan 0.000 0.439 288 D N -0.348 119.990 120.400 -0.103 0.000 3.008 288 D HA 0.061 4.705 4.640 0.006 0.000 0.312 288 D C -0.202 176.006 176.300 -0.153 0.000 1.361 288 D CA -0.258 53.671 54.000 -0.118 0.000 0.858 288 D CB -0.043 40.690 40.800 -0.112 0.000 1.098 288 D HN -0.152 nan 8.370 nan 0.000 0.482 289 V N 1.464 121.275 119.914 -0.172 0.000 2.530 289 V HA 0.466 4.590 4.120 0.006 0.000 0.282 289 V C 0.370 176.326 176.094 -0.231 0.000 1.048 289 V CA 0.454 62.618 62.300 -0.226 0.000 0.997 289 V CB 1.023 32.617 31.823 -0.381 0.000 0.987 289 V HN 0.616 nan 8.190 nan 0.000 0.477 290 T N 3.174 117.617 114.554 -0.186 0.000 2.604 290 T HA 0.526 4.880 4.350 0.006 0.000 0.267 290 T C -0.409 174.212 174.700 -0.132 0.000 0.923 290 T CA -0.781 61.230 62.100 -0.149 0.000 1.077 290 T CB 1.520 70.321 68.868 -0.112 0.000 1.392 290 T HN 0.559 nan 8.240 nan 0.000 0.531 291 K N 1.681 122.020 120.400 -0.101 0.000 2.920 291 K HA 0.441 4.765 4.320 0.006 0.000 0.175 291 K C -2.689 173.861 176.600 -0.083 0.000 1.099 291 K CA -1.422 54.815 56.287 -0.083 0.000 0.939 291 K CB 0.293 32.758 32.500 -0.057 0.000 1.148 291 K HN 0.397 nan 8.250 nan 0.000 0.613 292 P HA -0.008 nan 4.420 nan 0.000 0.272 292 P C -0.998 176.244 177.300 -0.095 0.000 1.254 292 P CA -0.646 62.396 63.100 -0.098 0.000 0.795 292 P CB 0.577 32.209 31.700 -0.114 0.000 1.022 293 V N -2.356 117.515 119.914 -0.073 0.000 2.555 293 V HA 0.591 4.714 4.120 0.006 0.000 0.302 293 V C -2.035 174.038 176.094 -0.034 0.000 1.038 293 V CA -2.069 60.197 62.300 -0.055 0.000 0.887 293 V CB 0.994 32.789 31.823 -0.048 0.000 0.991 293 V HN 0.509 nan 8.190 nan 0.000 0.434 294 P HA 0.264 nan 4.420 nan 0.000 0.286 294 P C -0.908 176.483 177.300 0.153 0.000 1.293 294 P CA -0.160 62.964 63.100 0.040 0.000 0.770 294 P CB 0.750 32.371 31.700 -0.132 0.000 1.206 295 H N -0.453 118.713 119.070 0.159 0.000 2.429 295 H HA 0.379 4.939 4.556 0.006 0.000 0.231 295 H C -0.460 174.988 175.328 0.201 0.000 1.416 295 H CA -0.531 55.600 56.048 0.140 0.000 1.443 295 H CB -0.255 29.581 29.762 0.123 0.000 1.591 295 H HN 0.146 nan 8.280 nan 0.000 0.507 296 L N 2.143 123.527 121.223 0.268 0.000 2.395 296 L HA 0.354 4.698 4.340 0.006 0.000 0.269 296 L C 0.632 177.569 176.870 0.112 0.000 1.133 296 L CA -0.410 54.544 54.840 0.189 0.000 0.812 296 L CB 1.065 43.180 42.059 0.094 0.000 1.125 296 L HN 0.385 nan 8.230 nan 0.000 0.452 297 R N 3.619 124.163 120.500 0.073 0.000 2.278 297 R HA 0.507 4.851 4.340 0.006 0.000 0.322 297 R C -0.951 175.379 176.300 0.050 0.000 1.058 297 R CA -0.367 55.752 56.100 0.032 0.000 0.991 297 R CB 0.381 30.678 30.300 -0.004 0.000 1.140 297 R HN 0.668 nan 8.270 nan 0.000 0.518 298 L N 0.000 121.250 121.223 0.045 0.000 2.949 298 L HA 0.000 4.344 4.340 0.006 0.000 0.249 298 L CA 0.000 54.870 54.840 0.050 0.000 0.813 298 L CB 0.000 42.061 42.059 0.004 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502