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 1b38_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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 1 M CB 0.000 32.397 32.600 -0.338 0.000 1.302 2 E N 0.670 120.832 120.200 -0.062 0.000 2.331 2 E HA -0.127 4.227 4.350 0.006 0.000 0.199 2 E C 0.680 177.204 176.600 -0.128 0.000 1.008 2 E CA 1.633 57.987 56.400 -0.077 0.000 0.843 2 E CB -0.685 28.971 29.700 -0.073 0.000 0.761 2 E HN 0.656 nan 8.360 nan 0.000 0.507 3 N N -0.516 118.052 118.700 -0.220 0.000 2.467 3 N HA 0.084 4.827 4.740 0.006 0.000 0.184 3 N C -0.632 174.441 175.510 -0.728 0.000 1.106 3 N CA 0.266 53.044 53.050 -0.453 0.000 0.892 3 N CB 0.092 38.233 38.487 -0.577 0.000 0.969 3 N HN 0.021 nan 8.380 nan 0.000 0.454 4 F N 0.295 120.187 119.950 -0.096 0.000 2.495 4 F HA 0.400 4.931 4.527 0.006 0.000 0.327 4 F C 0.124 175.867 175.800 -0.095 0.000 1.103 4 F CA -1.084 56.861 58.000 -0.092 0.000 0.949 4 F CB 1.695 40.630 39.000 -0.108 0.000 1.142 4 F HN -0.253 nan 8.300 nan 0.000 0.457 5 Q N 2.993 122.849 119.800 0.093 0.000 2.347 5 Q HA 0.289 4.632 4.340 0.006 0.000 0.262 5 Q C -0.817 175.199 176.000 0.027 0.000 0.980 5 Q CA -0.578 55.241 55.803 0.026 0.000 0.867 5 Q CB 0.986 29.722 28.738 -0.003 0.000 1.242 5 Q HN 0.419 nan 8.270 nan 0.000 0.453 6 K N 3.191 123.578 120.400 -0.022 0.000 2.395 6 K HA 0.013 4.336 4.320 0.006 0.000 0.283 6 K C 0.322 176.930 176.600 0.013 0.000 1.068 6 K CA -0.120 56.143 56.287 -0.039 0.000 1.039 6 K CB 0.643 33.040 32.500 -0.171 0.000 0.924 6 K HN 0.543 nan 8.250 nan 0.000 0.468 7 V N 2.958 122.893 119.914 0.035 0.000 2.446 7 V HA -0.138 3.985 4.120 0.006 0.000 0.244 7 V C 0.695 176.827 176.094 0.063 0.000 1.039 7 V CA 1.329 63.644 62.300 0.025 0.000 1.045 7 V CB -0.460 31.350 31.823 -0.021 0.000 0.681 7 V HN 0.928 nan 8.190 nan 0.000 0.459 8 E N -0.926 119.344 120.200 0.118 0.000 2.409 8 E HA 0.286 4.639 4.350 0.006 0.000 0.280 8 E C -1.068 175.662 176.600 0.217 0.000 1.079 8 E CA -0.877 55.610 56.400 0.147 0.000 0.840 8 E CB 1.334 31.087 29.700 0.089 0.000 1.309 8 E HN 0.025 nan 8.360 nan 0.000 0.447 9 K N 2.158 122.647 120.400 0.148 0.000 2.285 9 K HA 0.290 4.614 4.320 0.006 0.000 0.286 9 K C 0.327 176.901 176.600 -0.043 0.000 1.072 9 K CA -0.208 56.048 56.287 -0.051 0.000 0.913 9 K CB 0.515 32.969 32.500 -0.077 0.000 1.067 9 K HN 0.548 nan 8.250 nan 0.000 0.479 10 I N 2.221 122.750 120.570 -0.070 0.000 2.429 10 I HA 0.101 4.274 4.170 0.006 0.000 0.247 10 I C 1.203 177.291 176.117 -0.048 0.000 1.099 10 I CA 0.584 61.880 61.300 -0.007 0.000 1.422 10 I CB 0.245 38.268 38.000 0.038 0.000 1.112 10 I HN 0.812 nan 8.210 nan 0.000 0.430 11 G N 0.505 109.243 108.800 -0.104 0.000 2.341 11 G HA2 0.397 4.360 3.960 0.006 0.000 0.299 11 G HA3 0.397 4.360 3.960 0.006 0.000 0.299 11 G C -1.879 172.965 174.900 -0.094 0.000 1.274 11 G CA -0.547 44.506 45.100 -0.077 0.000 0.853 11 G HN 0.175 nan 8.290 nan 0.000 0.493 12 E N -0.995 119.186 120.200 -0.030 0.000 2.390 12 E HA 0.722 5.075 4.350 0.006 0.000 0.277 12 E C -0.106 176.530 176.600 0.060 0.000 0.939 12 E CA -0.640 55.784 56.400 0.039 0.000 0.769 12 E CB 2.013 31.846 29.700 0.222 0.000 1.251 12 E HN 1.208 nan 8.360 nan 0.000 0.450 13 G N 0.436 109.270 108.800 0.058 0.000 3.137 13 G HA2 0.255 4.218 3.960 0.006 0.000 0.196 13 G HA3 0.255 4.218 3.960 0.006 0.000 0.196 13 G C 0.425 175.339 174.900 0.024 0.000 1.135 13 G CA 0.261 45.371 45.100 0.015 0.000 0.803 13 G HN 0.410 nan 8.290 nan 0.000 0.619 14 T N 0.045 114.521 114.554 -0.130 0.000 2.674 14 T HA -0.099 4.255 4.350 0.006 0.000 0.265 14 T C 1.899 176.373 174.700 -0.378 0.000 1.039 14 T CA 1.992 63.892 62.100 -0.333 0.000 1.150 14 T CB -0.344 68.141 68.868 -0.638 0.000 0.864 14 T HN 0.332 nan 8.240 nan 0.000 0.427 15 Y N 0.724 120.978 120.300 -0.077 0.000 2.497 15 Y HA 0.490 5.044 4.550 0.006 0.000 0.265 15 Y C 1.466 177.119 175.900 -0.412 0.000 1.111 15 Y CA -0.114 57.858 58.100 -0.213 0.000 1.288 15 Y CB 0.418 38.718 38.460 -0.267 0.000 1.082 15 Y HN 0.386 nan 8.280 nan 0.000 0.536 16 G N -0.903 107.623 108.800 -0.457 0.000 2.323 16 G HA2 0.309 4.273 3.960 0.006 0.000 0.291 16 G HA3 0.309 4.273 3.960 0.006 0.000 0.291 16 G C -1.975 172.493 174.900 -0.720 0.000 1.278 16 G CA -0.521 44.022 45.100 -0.928 0.000 0.860 16 G HN -0.106 nan 8.290 nan 0.000 0.504 17 V N -0.483 119.109 119.914 -0.537 0.000 2.617 17 V HA 0.748 4.871 4.120 0.006 0.000 0.298 17 V C -0.302 175.653 176.094 -0.232 0.000 1.048 17 V CA -0.503 61.611 62.300 -0.311 0.000 0.964 17 V CB 1.512 33.193 31.823 -0.237 0.000 1.004 17 V HN 0.822 nan 8.190 nan 0.000 0.466 18 V N 6.804 126.555 119.914 -0.272 0.000 2.448 18 V HA 0.526 4.650 4.120 0.006 0.000 0.295 18 V C -1.125 174.820 176.094 -0.248 0.000 1.025 18 V CA -0.565 61.661 62.300 -0.124 0.000 0.859 18 V CB 1.478 33.279 31.823 -0.037 0.000 0.988 18 V HN 0.841 nan 8.190 nan 0.000 0.431 19 Y N 2.190 122.524 120.300 0.056 0.000 2.468 19 Y HA 0.494 5.047 4.550 0.004 0.000 0.342 19 Y C 0.320 176.261 175.900 0.069 0.000 1.021 19 Y CA -0.929 57.203 58.100 0.054 0.000 1.079 19 Y CB 1.654 40.134 38.460 0.033 0.000 1.226 19 Y HN 0.472 nan 8.280 nan 0.000 0.460 20 K N 2.016 122.544 120.400 0.213 0.000 2.339 20 K HA 0.703 5.026 4.320 0.006 0.000 0.286 20 K C -0.912 175.717 176.600 0.047 0.000 1.050 20 K CA -0.052 56.283 56.287 0.079 0.000 0.956 20 K CB 0.285 32.752 32.500 -0.054 0.000 0.990 20 K HN 0.839 nan 8.250 nan 0.000 0.475 21 A N 4.124 126.949 122.820 0.008 0.000 2.566 21 A HA 0.554 4.877 4.320 0.006 0.000 0.292 21 A C -1.425 176.195 177.584 0.061 0.000 1.112 21 A CA -0.895 51.172 52.037 0.051 0.000 0.707 21 A CB 1.503 20.550 19.000 0.079 0.000 1.302 21 A HN 0.801 nan 8.150 nan 0.000 0.409 22 R N 1.463 122.020 120.500 0.096 0.000 2.437 22 R HA 0.259 4.602 4.340 0.006 0.000 0.310 22 R C -0.974 175.382 176.300 0.093 0.000 0.955 22 R CA -0.646 55.495 56.100 0.068 0.000 0.851 22 R CB 0.948 31.247 30.300 -0.002 0.000 1.161 22 R HN 0.826 nan 8.270 nan 0.000 0.446 23 N N 3.846 122.583 118.700 0.062 0.000 2.416 23 N HA -0.041 4.703 4.740 0.006 0.000 0.271 23 N C -0.089 175.310 175.510 -0.185 0.000 1.245 23 N CA 0.470 53.416 53.050 -0.174 0.000 0.940 23 N CB 0.869 39.286 38.487 -0.116 0.000 1.175 23 N HN 0.603 nan 8.380 nan 0.000 0.483 24 K N 2.781 123.030 120.400 -0.251 0.000 2.633 24 K HA -0.123 4.201 4.320 0.006 0.000 0.193 24 K C 0.930 177.436 176.600 -0.156 0.000 1.033 24 K CA 0.515 56.698 56.287 -0.174 0.000 0.980 24 K CB 0.211 32.604 32.500 -0.177 0.000 0.800 24 K HN 0.543 nan 8.250 nan 0.000 0.493 25 L N -3.762 117.363 121.223 -0.163 0.000 2.718 25 L HA 0.117 4.460 4.340 0.006 0.000 0.247 25 L C 1.496 178.312 176.870 -0.090 0.000 1.028 25 L CA 0.579 55.347 54.840 -0.120 0.000 1.031 25 L CB 0.265 42.244 42.059 -0.133 0.000 1.910 25 L HN -0.262 nan 8.230 nan 0.000 0.526 26 T N -0.170 114.327 114.554 -0.096 0.000 3.023 26 T HA 0.241 4.595 4.350 0.006 0.000 0.266 26 T C 1.380 176.057 174.700 -0.038 0.000 1.093 26 T CA 1.266 63.333 62.100 -0.054 0.000 1.129 26 T CB -0.316 68.528 68.868 -0.040 0.000 0.899 26 T HN 0.802 nan 8.240 nan 0.000 0.491 27 G N 1.497 110.269 108.800 -0.047 0.000 2.267 27 G HA2 -0.279 3.685 3.960 0.006 0.000 0.257 27 G HA3 -0.279 3.685 3.960 0.006 0.000 0.257 27 G C 0.090 174.983 174.900 -0.011 0.000 0.998 27 G CA 0.378 45.459 45.100 -0.030 0.000 0.620 27 G HN 0.577 nan 8.290 nan 0.000 0.529 28 E N 0.399 120.602 120.200 0.005 0.000 2.502 28 E HA 0.300 4.653 4.350 0.006 0.000 0.261 28 E C 0.138 176.762 176.600 0.041 0.000 0.974 28 E CA -0.033 56.387 56.400 0.033 0.000 0.936 28 E CB 0.531 30.265 29.700 0.056 0.000 0.926 28 E HN 0.149 nan 8.360 nan 0.000 0.459 29 V N 6.062 125.986 119.914 0.016 0.000 2.383 29 V HA 0.277 4.400 4.120 0.006 0.000 0.275 29 V C 0.139 176.232 176.094 -0.002 0.000 1.036 29 V CA -0.199 62.069 62.300 -0.052 0.000 0.889 29 V CB 1.036 32.760 31.823 -0.165 0.000 0.985 29 V HN 0.517 nan 8.190 nan 0.000 0.459 30 V N 2.926 122.853 119.914 0.021 0.000 3.167 30 V HA 1.039 5.162 4.120 0.006 0.000 0.310 30 V C -0.307 175.888 176.094 0.169 0.000 1.207 30 V CA -0.950 61.430 62.300 0.133 0.000 1.059 30 V CB 2.146 34.049 31.823 0.133 0.000 1.079 30 V HN 0.967 nan 8.190 nan 0.000 0.446 31 A N 1.974 124.951 122.820 0.261 0.000 2.287 31 A HA 0.822 5.145 4.320 0.006 0.000 0.317 31 A C -0.814 176.882 177.584 0.187 0.000 1.220 31 A CA -0.580 51.629 52.037 0.287 0.000 0.835 31 A CB 0.869 20.071 19.000 0.337 0.000 1.180 31 A HN 1.005 nan 8.150 nan 0.000 0.500 32 L N 2.849 124.150 121.223 0.130 0.000 2.276 32 L HA 0.425 4.768 4.340 0.006 0.000 0.286 32 L C 0.016 176.984 176.870 0.162 0.000 1.024 32 L CA -0.405 54.461 54.840 0.043 0.000 0.826 32 L CB 1.410 43.438 42.059 -0.051 0.000 1.211 32 L HN 0.799 nan 8.230 nan 0.000 0.422 33 K N 5.343 125.829 120.400 0.143 0.000 2.265 33 K HA 0.270 4.593 4.320 0.006 0.000 0.267 33 K C -0.572 176.063 176.600 0.059 0.000 0.994 33 K CA -0.662 55.705 56.287 0.133 0.000 0.860 33 K CB 1.189 33.809 32.500 0.200 0.000 1.099 33 K HN 0.370 nan 8.250 nan 0.000 0.448 34 K N 6.689 127.107 120.400 0.030 0.000 2.262 34 K HA 0.173 4.497 4.320 0.006 0.000 0.282 34 K C -0.108 176.326 176.600 -0.277 0.000 1.066 34 K CA -0.670 55.522 56.287 -0.158 0.000 0.901 34 K CB 0.539 33.035 32.500 -0.007 0.000 1.089 34 K HN 0.501 nan 8.250 nan 0.000 0.476 45 P HA 0.142 nan 4.420 nan 0.000 0.265 45 P C 0.989 178.294 177.300 0.008 0.000 1.193 45 P CA 0.436 63.556 63.100 0.032 0.000 0.765 45 P CB 1.000 32.725 31.700 0.042 0.000 0.823 46 S N 2.046 117.757 115.700 0.018 0.000 2.368 46 S HA -0.216 4.257 4.470 0.006 0.000 0.226 46 S C 1.975 176.566 174.600 -0.015 0.000 1.044 46 S CA 2.271 60.476 58.200 0.008 0.000 1.062 46 S CB -0.797 62.412 63.200 0.015 0.000 0.931 46 S HN 0.712 nan 8.310 nan 0.000 0.440 47 T N 0.644 115.190 114.554 -0.015 0.000 2.788 47 T HA 0.013 4.367 4.350 0.006 0.000 0.268 47 T C 1.789 176.446 174.700 -0.070 0.000 1.044 47 T CA 1.679 63.760 62.100 -0.032 0.000 1.139 47 T CB -0.661 68.195 68.868 -0.020 0.000 0.867 47 T HN 0.517 nan 8.240 nan 0.000 0.454 48 A N 1.413 124.186 122.820 -0.079 0.000 1.898 48 A HA 0.066 4.389 4.320 0.006 0.000 0.216 48 A C 2.254 179.734 177.584 -0.174 0.000 1.181 48 A CA 1.088 53.025 52.037 -0.166 0.000 0.620 48 A CB -0.565 18.396 19.000 -0.065 0.000 0.819 48 A HN 0.527 nan 8.150 nan 0.000 0.442 49 I N -0.170 120.332 120.570 -0.114 0.000 2.226 49 I HA -0.212 3.962 4.170 0.006 0.000 0.245 49 I C 2.594 178.659 176.117 -0.086 0.000 1.100 49 I CA 1.460 62.694 61.300 -0.111 0.000 1.374 49 I CB -1.136 36.811 38.000 -0.089 0.000 1.057 49 I HN 0.373 nan 8.210 nan 0.000 0.413 50 R N 0.260 120.718 120.500 -0.070 0.000 2.066 50 R HA -0.206 4.138 4.340 0.006 0.000 0.232 50 R C 2.201 178.458 176.300 -0.072 0.000 1.131 50 R CA 1.408 57.475 56.100 -0.054 0.000 0.955 50 R CB -0.226 30.052 30.300 -0.038 0.000 0.851 50 R HN 0.254 nan 8.270 nan 0.000 0.432 51 E N 0.799 120.936 120.200 -0.105 0.000 2.077 51 E HA -0.138 4.215 4.350 0.006 0.000 0.193 51 E C 1.782 178.294 176.600 -0.146 0.000 0.989 51 E CA 1.084 57.409 56.400 -0.125 0.000 0.800 51 E CB 0.001 29.598 29.700 -0.171 0.000 0.746 51 E HN 0.120 nan 8.360 nan 0.000 0.452 52 I N 0.514 120.968 120.570 -0.193 0.000 2.315 52 I HA -0.171 4.002 4.170 0.006 0.000 0.248 52 I C 2.123 178.183 176.117 -0.095 0.000 1.117 52 I CA 1.062 62.256 61.300 -0.177 0.000 1.404 52 I CB -1.293 36.592 38.000 -0.191 0.000 1.071 52 I HN 0.044 nan 8.210 nan 0.000 0.419 53 S N 1.349 117.004 115.700 -0.076 0.000 2.399 53 S HA -0.052 4.421 4.470 0.006 0.000 0.231 53 S C 2.052 176.631 174.600 -0.035 0.000 1.022 53 S CA 0.955 59.128 58.200 -0.045 0.000 0.983 53 S CB -0.313 62.868 63.200 -0.031 0.000 0.803 53 S HN 0.435 nan 8.310 nan 0.000 0.480 54 L N 0.971 122.172 121.223 -0.038 0.000 2.275 54 L HA 0.014 4.357 4.340 0.006 0.000 0.215 54 L C 1.931 178.788 176.870 -0.021 0.000 1.119 54 L CA 0.706 55.531 54.840 -0.026 0.000 0.790 54 L CB -0.854 41.191 42.059 -0.024 0.000 0.919 54 L HN 0.276 nan 8.230 nan 0.000 0.443 55 L N 0.118 121.327 121.223 -0.022 0.000 2.201 55 L HA -0.151 4.192 4.340 0.006 0.000 0.212 55 L C 2.528 179.404 176.870 0.010 0.000 1.105 55 L CA 1.114 55.956 54.840 0.004 0.000 0.775 55 L CB -0.555 41.519 42.059 0.025 0.000 0.913 55 L HN 0.274 nan 8.230 nan 0.000 0.440 56 K N 0.447 120.844 120.400 -0.006 0.000 2.211 56 K HA -0.180 4.143 4.320 0.006 0.000 0.204 56 K C 1.580 178.181 176.600 0.001 0.000 1.047 56 K CA 1.304 57.588 56.287 -0.004 0.000 0.935 56 K CB -0.057 32.434 32.500 -0.014 0.000 0.728 56 K HN 0.496 nan 8.250 nan 0.000 0.452 57 E N 0.455 120.654 120.200 -0.001 0.000 2.474 57 E HA -0.030 4.323 4.350 0.006 0.000 0.194 57 E C 0.063 176.667 176.600 0.008 0.000 1.041 57 E CA -0.092 56.309 56.400 0.003 0.000 0.874 57 E CB 0.209 29.910 29.700 0.001 0.000 0.914 57 E HN 0.039 nan 8.360 nan 0.000 0.498 58 L N 2.646 123.872 121.223 0.005 0.000 2.384 58 L HA 0.158 4.501 4.340 0.006 0.000 0.258 58 L C -0.991 175.912 176.870 0.056 0.000 1.266 58 L CA 0.236 55.110 54.840 0.057 0.000 1.162 58 L CB -0.577 41.480 42.059 -0.003 0.000 1.375 58 L HN -0.125 nan 8.230 nan 0.000 0.420 59 N N 2.462 121.155 118.700 -0.012 0.000 2.430 59 N HA 0.545 5.289 4.740 0.006 0.000 0.292 59 N C -1.226 174.034 175.510 -0.418 0.000 1.051 59 N CA -0.668 52.297 53.050 -0.142 0.000 0.917 59 N CB 0.957 39.387 38.487 -0.095 0.000 1.164 59 N HN 0.559 nan 8.380 nan 0.000 0.484 60 H N 0.765 119.536 119.070 -0.499 0.000 3.094 60 H HA 0.203 4.762 4.556 0.006 0.000 0.346 60 H C -2.352 172.775 175.328 -0.335 0.000 1.238 60 H CA -1.384 54.282 56.048 -0.637 0.000 1.209 60 H CB 1.857 30.914 29.762 -1.175 0.000 1.911 60 H HN 0.309 nan 8.280 nan 0.000 0.540 61 P HA -0.028 nan 4.420 nan 0.000 0.226 61 P C -0.208 177.032 177.300 -0.100 0.000 1.153 61 P CA 0.972 63.896 63.100 -0.294 0.000 0.777 61 P CB 0.219 31.719 31.700 -0.335 0.000 0.794 62 N N -0.707 118.076 118.700 0.139 0.000 2.273 62 N HA 0.125 4.868 4.740 0.006 0.000 0.231 62 N C -0.410 175.137 175.510 0.061 0.000 1.134 62 N CA -0.087 53.029 53.050 0.109 0.000 0.856 62 N CB 0.252 38.797 38.487 0.097 0.000 1.068 62 N HN 0.013 nan 8.380 nan 0.000 0.510 63 I N 1.206 121.802 120.570 0.045 0.000 2.436 63 I HA 0.238 4.411 4.170 0.006 0.000 0.289 63 I C 0.127 176.252 176.117 0.013 0.000 1.010 63 I CA -1.363 59.941 61.300 0.007 0.000 1.098 63 I CB 1.491 39.456 38.000 -0.059 0.000 1.266 63 I HN -0.243 nan 8.210 nan 0.000 0.434 64 V N 6.377 126.301 119.914 0.018 0.000 2.509 64 V HA -0.044 4.079 4.120 0.006 0.000 0.297 64 V C 0.961 177.127 176.094 0.120 0.000 1.014 64 V CA -0.129 62.179 62.300 0.014 0.000 1.127 64 V CB 0.023 31.789 31.823 -0.095 0.000 0.925 64 V HN 0.653 nan 8.190 nan 0.000 0.480 65 K N 4.282 124.757 120.400 0.124 0.000 2.416 65 K HA 0.180 4.503 4.320 0.006 0.000 0.283 65 K C -0.325 176.434 176.600 0.266 0.000 1.037 65 K CA -0.648 55.725 56.287 0.143 0.000 0.995 65 K CB 0.489 33.036 32.500 0.077 0.000 0.938 65 K HN 0.531 nan 8.250 nan 0.000 0.475 66 L N 7.277 128.625 121.223 0.209 0.000 2.385 66 L HA 0.122 4.466 4.340 0.006 0.000 0.285 66 L C 0.372 177.220 176.870 -0.037 0.000 1.125 66 L CA 0.377 55.238 54.840 0.035 0.000 0.890 66 L CB 0.189 42.255 42.059 0.011 0.000 1.251 66 L HN 0.798 nan 8.230 nan 0.000 0.445 67 L N 2.736 123.928 121.223 -0.052 0.000 2.044 67 L HA 0.163 4.507 4.340 0.006 0.000 0.205 67 L C 0.423 177.273 176.870 -0.033 0.000 1.075 67 L CA 0.765 55.597 54.840 -0.014 0.000 0.747 67 L CB -0.275 41.801 42.059 0.029 0.000 0.903 67 L HN 0.584 nan 8.230 nan 0.000 0.435 68 D N -1.919 118.433 120.400 -0.079 0.000 2.622 68 D HA 0.383 5.027 4.640 0.006 0.000 0.255 68 D C -1.463 174.787 176.300 -0.084 0.000 1.246 68 D CA -0.275 53.699 54.000 -0.043 0.000 0.795 68 D CB 3.595 44.412 40.800 0.028 0.000 1.369 68 D HN -0.369 nan 8.370 nan 0.000 0.425 69 V N 2.048 121.942 119.914 -0.032 0.000 2.407 69 V HA 0.473 4.596 4.120 0.006 0.000 0.291 69 V C -0.143 175.986 176.094 0.058 0.000 1.018 69 V CA -0.523 61.768 62.300 -0.015 0.000 0.842 69 V CB 1.472 33.279 31.823 -0.027 0.000 0.996 69 V HN 0.349 nan 8.190 nan 0.000 0.426 70 I N 4.708 125.345 120.570 0.112 0.000 2.354 70 I HA 0.398 4.571 4.170 0.006 0.000 0.286 70 I C -0.630 175.669 176.117 0.303 0.000 1.007 70 I CA -0.518 60.897 61.300 0.192 0.000 1.167 70 I CB 1.182 39.286 38.000 0.174 0.000 1.320 70 I HN 0.582 nan 8.210 nan 0.000 0.458 71 H N 5.666 124.807 119.070 0.117 0.000 2.623 71 H HA 0.577 5.136 4.556 0.005 0.000 0.299 71 H C -0.953 174.441 175.328 0.110 0.000 1.052 71 H CA -0.638 55.471 56.048 0.101 0.000 1.231 71 H CB 0.775 30.571 29.762 0.057 0.000 1.389 71 H HN 0.641 nan 8.280 nan 0.000 0.469 72 T N 1.524 116.150 114.554 0.120 0.000 2.909 72 T HA 0.256 4.609 4.350 0.006 0.000 0.299 72 T C -0.283 174.412 174.700 -0.008 0.000 1.073 72 T CA -1.232 60.873 62.100 0.008 0.000 0.999 72 T CB 1.421 70.346 68.868 0.095 0.000 1.098 72 T HN 0.595 nan 8.240 nan 0.000 0.477 73 E N 1.447 121.611 120.200 -0.060 0.000 2.068 73 E HA -0.342 4.012 4.350 0.006 0.000 0.192 73 E C 0.105 176.701 176.600 -0.005 0.000 1.358 73 E CA 0.629 57.012 56.400 -0.028 0.000 0.696 73 E CB -1.857 27.857 29.700 0.022 0.000 1.065 73 E HN 0.858 nan 8.360 nan 0.000 0.327 74 N N -1.266 117.411 118.700 -0.039 0.000 2.965 74 N HA -0.202 4.542 4.740 0.006 0.000 0.232 74 N C -0.854 174.730 175.510 0.123 0.000 0.913 74 N CA 2.033 55.125 53.050 0.069 0.000 0.981 74 N CB -0.326 38.186 38.487 0.041 0.000 1.077 74 N HN 0.584 nan 8.380 nan 0.000 0.589 75 K N 0.017 120.484 120.400 0.112 0.000 2.318 75 K HA 0.688 5.012 4.320 0.006 0.000 0.249 75 K C -1.177 175.451 176.600 0.047 0.000 0.942 75 K CA -0.990 55.287 56.287 -0.016 0.000 0.808 75 K CB 2.634 35.050 32.500 -0.141 0.000 1.189 75 K HN -0.036 nan 8.250 nan 0.000 0.428 76 L N 2.394 123.482 121.223 -0.224 0.000 2.341 76 L HA 0.452 4.795 4.340 0.006 0.000 0.278 76 L C -1.853 174.771 176.870 -0.410 0.000 1.005 76 L CA -0.532 54.215 54.840 -0.154 0.000 0.818 76 L CB 0.924 42.885 42.059 -0.163 0.000 1.259 76 L HN 0.564 nan 8.230 nan 0.000 0.418 77 Y N 5.242 125.540 120.300 -0.005 0.000 2.338 77 Y HA 0.588 5.141 4.550 0.005 0.000 0.333 77 Y C -0.637 175.198 175.900 -0.109 0.000 0.968 77 Y CA -0.799 57.265 58.100 -0.060 0.000 1.123 77 Y CB 1.548 39.958 38.460 -0.084 0.000 1.165 77 Y HN 0.343 nan 8.280 nan 0.000 0.452 78 L N 4.406 125.613 121.223 -0.025 0.000 2.282 78 L HA 0.644 4.987 4.340 0.006 0.000 0.288 78 L C -0.710 175.959 176.870 -0.335 0.000 1.033 78 L CA -1.136 53.569 54.840 -0.225 0.000 0.807 78 L CB 1.303 43.179 42.059 -0.305 0.000 1.209 78 L HN 0.323 nan 8.230 nan 0.000 0.423 79 V N 3.714 123.388 119.914 -0.400 0.000 2.350 79 V HA 0.421 4.545 4.120 0.006 0.000 0.276 79 V C -0.316 175.564 176.094 -0.357 0.000 1.028 79 V CA -0.262 61.851 62.300 -0.311 0.000 0.860 79 V CB 0.984 32.685 31.823 -0.204 0.000 0.990 79 V HN 0.382 nan 8.190 nan 0.000 0.453 80 F N 1.651 121.612 119.950 0.019 0.000 2.556 80 F HA 0.456 4.987 4.527 0.005 0.000 0.327 80 F C 0.617 176.456 175.800 0.064 0.000 1.059 80 F CA -1.037 56.987 58.000 0.039 0.000 0.953 80 F CB 1.325 40.346 39.000 0.035 0.000 1.227 80 F HN 0.529 nan 8.300 nan 0.000 0.478 81 E N 1.600 121.977 120.200 0.295 0.000 2.442 81 E HA 0.014 4.367 4.350 0.006 0.000 0.262 81 E C -1.406 175.320 176.600 0.209 0.000 1.004 81 E CA -0.162 56.358 56.400 0.201 0.000 0.928 81 E CB 0.532 30.315 29.700 0.138 0.000 0.937 81 E HN 0.471 nan 8.360 nan 0.000 0.446 82 F N 4.781 124.753 119.950 0.036 0.000 2.408 82 F HA 0.444 4.974 4.527 0.004 0.000 0.344 82 F C -1.339 174.421 175.800 -0.065 0.000 1.112 82 F CA -0.632 57.352 58.000 -0.026 0.000 1.096 82 F CB 0.646 39.604 39.000 -0.069 0.000 1.129 82 F HN 0.385 nan 8.300 nan 0.000 0.486 83 L N 5.257 125.895 121.223 -0.976 0.000 2.333 83 L HA 0.350 4.693 4.340 0.006 0.000 0.263 83 L C 0.241 176.495 176.870 -1.027 0.000 1.014 83 L CA -0.515 53.956 54.840 -0.615 0.000 0.820 83 L CB 1.966 43.838 42.059 -0.311 0.000 1.352 83 L HN 0.634 nan 8.230 nan 0.000 0.421 84 H N -0.757 118.046 119.070 -0.444 0.000 2.548 84 H HA 0.207 4.766 4.556 0.005 0.000 0.268 84 H C -0.121 175.088 175.328 -0.199 0.000 0.975 84 H CA 0.490 56.383 56.048 -0.259 0.000 1.195 84 H CB 0.423 30.198 29.762 0.020 0.000 1.397 84 H HN 0.433 nan 8.280 nan 0.000 0.572 85 Q N 0.527 120.255 119.800 -0.119 0.000 2.522 85 Q HA 0.203 4.546 4.340 0.006 0.000 0.285 85 Q C -1.698 174.224 176.000 -0.129 0.000 0.982 85 Q CA -1.027 54.728 55.803 -0.081 0.000 0.805 85 Q CB 1.947 30.671 28.738 -0.024 0.000 1.457 85 Q HN 0.287 nan 8.270 nan 0.000 0.394 86 D N 0.770 121.119 120.400 -0.085 0.000 2.384 86 D HA 0.199 4.843 4.640 0.006 0.000 0.250 86 D C 0.431 176.714 176.300 -0.028 0.000 1.029 86 D CA -0.719 53.224 54.000 -0.094 0.000 0.990 86 D CB 0.911 41.657 40.800 -0.091 0.000 1.175 86 D HN 0.467 nan 8.370 nan 0.000 0.532 87 L N 0.047 121.243 121.223 -0.046 0.000 2.217 87 L HA 0.046 4.389 4.340 0.006 0.000 0.211 87 L C 1.898 178.823 176.870 0.091 0.000 1.107 87 L CA 1.565 56.430 54.840 0.042 0.000 0.783 87 L CB -0.682 41.362 42.059 -0.026 0.000 0.919 87 L HN 0.510 nan 8.230 nan 0.000 0.442 88 K N 0.244 120.666 120.400 0.036 0.000 2.025 88 K HA -0.161 4.163 4.320 0.006 0.000 0.207 88 K C 2.046 178.686 176.600 0.067 0.000 1.049 88 K CA 1.731 58.048 56.287 0.051 0.000 0.933 88 K CB -0.180 32.333 32.500 0.022 0.000 0.714 88 K HN 0.244 nan 8.250 nan 0.000 0.438 89 K N -0.752 119.684 120.400 0.061 0.000 2.103 89 K HA -0.156 4.168 4.320 0.006 0.000 0.207 89 K C 2.089 178.757 176.600 0.113 0.000 1.048 89 K CA 1.567 57.896 56.287 0.070 0.000 0.930 89 K CB -0.347 32.189 32.500 0.059 0.000 0.716 89 K HN 0.139 nan 8.250 nan 0.000 0.444 90 F N 1.613 121.558 119.950 -0.007 0.000 2.146 90 F HA -0.132 4.398 4.527 0.005 0.000 0.298 90 F C 2.090 177.912 175.800 0.038 0.000 1.096 90 F CA 1.355 59.357 58.000 0.003 0.000 1.275 90 F CB -0.131 38.878 39.000 0.016 0.000 1.008 90 F HN -0.061 nan 8.300 nan 0.000 0.480 91 M N -0.151 119.449 119.600 -0.001 0.000 2.067 91 M HA -0.239 4.244 4.480 0.006 0.000 0.260 91 M C 1.890 178.152 176.300 -0.063 0.000 1.069 91 M CA 1.963 57.231 55.300 -0.053 0.000 1.117 91 M CB -0.690 31.941 32.600 0.050 0.000 1.334 91 M HN 0.019 nan 8.290 nan 0.000 0.407 92 D N 0.662 121.054 120.400 -0.013 0.000 2.106 92 D HA -0.142 4.501 4.640 0.006 0.000 0.191 92 D C 1.935 178.216 176.300 -0.032 0.000 0.997 92 D CA 1.848 55.845 54.000 -0.005 0.000 0.834 92 D CB -0.339 40.472 40.800 0.019 0.000 0.956 92 D HN 0.365 nan 8.370 nan 0.000 0.448 93 A N 0.190 122.977 122.820 -0.054 0.000 2.019 93 A HA -0.097 4.227 4.320 0.006 0.000 0.219 93 A C 2.052 179.588 177.584 -0.080 0.000 1.164 93 A CA 1.443 53.445 52.037 -0.059 0.000 0.644 93 A CB -0.106 18.849 19.000 -0.074 0.000 0.805 93 A HN 0.170 nan 8.150 nan 0.000 0.449 94 S N -0.681 114.913 115.700 -0.177 0.000 2.572 94 S HA 0.439 4.913 4.470 0.006 0.000 0.228 94 S C 1.665 176.215 174.600 -0.083 0.000 0.963 94 S CA 0.274 58.393 58.200 -0.135 0.000 0.939 94 S CB 0.361 63.380 63.200 -0.302 0.000 0.804 94 S HN 0.713 nan 8.310 nan 0.000 0.480 95 A N 1.736 124.521 122.820 -0.059 0.000 1.940 95 A HA -0.061 4.263 4.320 0.006 0.000 0.219 95 A C 1.919 179.484 177.584 -0.031 0.000 1.176 95 A CA 1.275 53.289 52.037 -0.038 0.000 0.631 95 A CB -0.534 18.452 19.000 -0.023 0.000 0.814 95 A HN 0.421 nan 8.150 nan 0.000 0.446 96 L N -0.001 121.207 121.223 -0.026 0.000 2.083 96 L HA -0.117 4.227 4.340 0.006 0.000 0.209 96 L C 2.747 179.598 176.870 -0.032 0.000 1.083 96 L CA 2.517 57.342 54.840 -0.025 0.000 0.752 96 L CB -0.640 41.408 42.059 -0.018 0.000 0.899 96 L HN 0.664 nan 8.230 nan 0.000 0.433 97 T N -4.644 109.886 114.554 -0.040 0.000 2.990 97 T HA 0.501 4.854 4.350 0.006 0.000 0.249 97 T C 0.972 175.647 174.700 -0.041 0.000 1.039 97 T CA 0.227 62.299 62.100 -0.047 0.000 1.036 97 T CB 0.089 68.913 68.868 -0.073 0.000 0.994 97 T HN 0.425 nan 8.240 nan 0.000 0.489 98 G N 1.632 110.407 108.800 -0.043 0.000 2.722 98 G HA2 -0.094 3.869 3.960 0.006 0.000 0.686 98 G HA3 -0.094 3.869 3.960 0.006 0.000 0.686 98 G C -0.538 174.347 174.900 -0.026 0.000 1.282 98 G CA -0.688 44.393 45.100 -0.032 0.000 0.817 98 G HN 0.643 nan 8.290 nan 0.000 0.605 99 I N 3.437 124.002 120.570 -0.008 0.000 2.598 99 I HA 0.157 4.331 4.170 0.006 0.000 0.284 99 I C -1.263 174.885 176.117 0.053 0.000 1.140 99 I CA -1.378 59.947 61.300 0.043 0.000 1.420 99 I CB 0.689 38.764 38.000 0.125 0.000 1.387 99 I HN 0.303 nan 8.210 nan 0.000 0.553 100 P HA -0.031 nan 4.420 nan 0.000 0.269 100 P C 0.591 177.911 177.300 0.034 0.000 1.209 100 P CA -0.339 62.776 63.100 0.025 0.000 0.776 100 P CB 0.796 32.502 31.700 0.010 0.000 0.876 101 L N 5.289 126.536 121.223 0.040 0.000 2.013 101 L HA -0.130 4.214 4.340 0.006 0.000 0.212 101 L C -0.867 176.010 176.870 0.012 0.000 1.073 101 L CA 2.665 57.544 54.840 0.065 0.000 0.753 101 L CB -2.117 39.988 42.059 0.077 0.000 0.890 101 L HN 0.392 nan 8.230 nan 0.000 0.432 102 P HA -0.175 nan 4.420 nan 0.000 0.216 102 P C 1.812 179.051 177.300 -0.102 0.000 1.150 102 P CA 1.085 64.137 63.100 -0.080 0.000 0.837 102 P CB -0.054 31.604 31.700 -0.070 0.000 0.786 103 L N -1.028 120.127 121.223 -0.112 0.000 2.109 103 L HA -0.038 4.305 4.340 0.006 0.000 0.207 103 L C 2.090 178.778 176.870 -0.304 0.000 1.086 103 L CA 1.468 56.145 54.840 -0.272 0.000 0.760 103 L CB -1.065 40.853 42.059 -0.234 0.000 0.910 103 L HN -0.121 nan 8.230 nan 0.000 0.437 104 I N -0.436 120.105 120.570 -0.048 0.000 2.179 104 I HA -0.340 3.834 4.170 0.006 0.000 0.242 104 I C 2.541 178.741 176.117 0.138 0.000 1.088 104 I CA 1.632 63.007 61.300 0.124 0.000 1.357 104 I CB -0.372 37.775 38.000 0.245 0.000 1.051 104 I HN 0.285 nan 8.210 nan 0.000 0.409 105 K N 0.543 120.986 120.400 0.072 0.000 2.026 105 K HA -0.222 4.102 4.320 0.006 0.000 0.208 105 K C 2.369 179.068 176.600 0.164 0.000 1.048 105 K CA 1.878 58.200 56.287 0.057 0.000 0.929 105 K CB -0.152 32.198 32.500 -0.250 0.000 0.713 105 K HN 0.138 nan 8.250 nan 0.000 0.439 106 S N -0.574 115.149 115.700 0.039 0.000 2.382 106 S HA -0.156 4.317 4.470 0.006 0.000 0.228 106 S C 1.889 176.624 174.600 0.225 0.000 1.027 106 S CA 0.994 59.239 58.200 0.076 0.000 0.991 106 S CB -0.358 62.806 63.200 -0.060 0.000 0.823 106 S HN 0.398 nan 8.310 nan 0.000 0.469 107 Y N 1.037 121.395 120.300 0.096 0.000 2.200 107 Y HA 0.068 4.621 4.550 0.006 0.000 0.290 107 Y C 2.258 178.194 175.900 0.060 0.000 1.137 107 Y CA 0.485 58.624 58.100 0.066 0.000 1.163 107 Y CB -1.236 37.265 38.460 0.068 0.000 0.988 107 Y HN 0.308 nan 8.280 nan 0.000 0.518 108 L N -0.918 120.463 121.223 0.263 0.000 2.083 108 L HA -0.195 4.149 4.340 0.006 0.000 0.209 108 L C 2.202 179.130 176.870 0.098 0.000 1.083 108 L CA 1.484 56.417 54.840 0.156 0.000 0.752 108 L CB -1.105 41.005 42.059 0.085 0.000 0.899 108 L HN 0.122 nan 8.230 nan 0.000 0.433 109 F N 0.184 120.061 119.950 -0.122 0.000 2.134 109 F HA -0.230 4.301 4.527 0.005 0.000 0.299 109 F C 2.481 178.127 175.800 -0.256 0.000 1.097 109 F CA 1.945 59.641 58.000 -0.506 0.000 1.264 109 F CB -0.315 38.401 39.000 -0.473 0.000 1.001 109 F HN 0.226 nan 8.300 nan 0.000 0.479 110 Q N -0.087 119.695 119.800 -0.030 0.000 2.079 110 Q HA -0.151 4.193 4.340 0.006 0.000 0.200 110 Q C 2.379 178.318 176.000 -0.101 0.000 0.974 110 Q CA 1.682 57.444 55.803 -0.069 0.000 0.840 110 Q CB -0.277 28.501 28.738 0.068 0.000 0.898 110 Q HN 0.447 nan 8.270 nan 0.000 0.430 111 L N 0.312 121.499 121.223 -0.059 0.000 2.046 111 L HA -0.201 4.142 4.340 0.006 0.000 0.208 111 L C 2.282 179.085 176.870 -0.111 0.000 1.077 111 L CA 0.893 55.694 54.840 -0.064 0.000 0.747 111 L CB -0.375 41.667 42.059 -0.028 0.000 0.896 111 L HN 0.269 nan 8.230 nan 0.000 0.432 112 L N -0.737 120.392 121.223 -0.156 0.000 2.083 112 L HA -0.253 4.091 4.340 0.006 0.000 0.209 112 L C 2.707 179.427 176.870 -0.250 0.000 1.083 112 L CA 1.321 56.051 54.840 -0.183 0.000 0.752 112 L CB -0.429 41.506 42.059 -0.206 0.000 0.899 112 L HN 0.339 nan 8.230 nan 0.000 0.433 113 Q N -0.503 119.093 119.800 -0.341 0.000 2.084 113 Q HA -0.154 4.189 4.340 0.006 0.000 0.202 113 Q C 2.327 178.129 176.000 -0.329 0.000 0.978 113 Q CA 1.443 57.071 55.803 -0.293 0.000 0.844 113 Q CB -0.445 28.150 28.738 -0.238 0.000 0.898 113 Q HN 0.612 nan 8.270 nan 0.000 0.426 114 G N 1.105 109.715 108.800 -0.316 0.000 2.446 114 G HA2 -0.249 3.714 3.960 0.006 0.000 0.217 114 G HA3 -0.249 3.714 3.960 0.006 0.000 0.217 114 G C 1.400 176.094 174.900 -0.342 0.000 1.168 114 G CA 0.701 45.527 45.100 -0.457 0.000 0.771 114 G HN 0.180 nan 8.290 nan 0.000 0.551 115 L N 0.651 121.731 121.223 -0.239 0.000 2.046 115 L HA -0.087 4.256 4.340 0.006 0.000 0.208 115 L C 3.428 180.049 176.870 -0.416 0.000 1.077 115 L CA 1.083 55.705 54.840 -0.363 0.000 0.747 115 L CB -0.503 41.354 42.059 -0.337 0.000 0.896 115 L HN 0.325 nan 8.230 nan 0.000 0.432 116 A N -0.238 122.457 122.820 -0.208 0.000 1.972 116 A HA -0.259 4.065 4.320 0.006 0.000 0.219 116 A C 2.156 179.713 177.584 -0.045 0.000 1.169 116 A CA 1.458 53.450 52.037 -0.075 0.000 0.635 116 A CB -0.733 18.238 19.000 -0.049 0.000 0.810 116 A HN 0.435 nan 8.150 nan 0.000 0.446 117 F N 0.310 120.115 119.950 -0.241 0.000 2.084 117 F HA -0.205 4.326 4.527 0.006 0.000 0.296 117 F C 2.413 178.199 175.800 -0.023 0.000 1.111 117 F CA 1.861 59.771 58.000 -0.149 0.000 1.224 117 F CB -0.617 38.160 39.000 -0.372 0.000 0.991 117 F HN 0.279 nan 8.300 nan 0.000 0.471 118 C N 0.355 119.545 119.300 -0.184 0.000 2.446 118 C HA -0.165 4.299 4.460 0.006 0.000 0.277 118 C C 2.650 177.660 174.990 0.034 0.000 1.275 118 C CA 1.466 60.348 59.018 -0.226 0.000 1.727 118 C CB -1.829 25.621 27.740 -0.484 0.000 2.010 118 C HN 0.565 nan 8.230 nan 0.000 0.486 119 H N 0.935 120.009 119.070 0.007 0.000 2.387 119 H HA -0.130 4.430 4.556 0.006 0.000 0.299 119 H C 2.456 177.761 175.328 -0.039 0.000 1.090 119 H CA 1.499 57.569 56.048 0.036 0.000 1.332 119 H CB -0.069 29.734 29.762 0.069 0.000 1.386 119 H HN 0.602 nan 8.280 nan 0.000 0.516 120 S N 0.342 116.042 115.700 0.000 0.000 2.481 120 S HA -0.137 4.336 4.470 0.006 0.000 0.231 120 S C 1.109 175.529 174.600 -0.300 0.000 0.996 120 S CA 0.917 59.030 58.200 -0.146 0.000 0.942 120 S CB -0.240 62.833 63.200 -0.211 0.000 0.768 120 S HN 0.509 nan 8.310 nan 0.000 0.520 121 H N 1.308 120.241 119.070 -0.229 0.000 2.519 121 H HA 0.455 5.015 4.556 0.006 0.000 0.289 121 H C 0.251 175.525 175.328 -0.090 0.000 1.040 121 H CA -0.255 55.671 56.048 -0.203 0.000 1.165 121 H CB 0.192 29.763 29.762 -0.318 0.000 1.462 121 H HN 0.071 nan 8.280 nan 0.000 0.555 122 R N -0.361 120.165 120.500 0.043 0.000 3.641 122 R HA -0.123 4.221 4.340 0.006 0.000 0.286 122 R C -1.057 175.304 176.300 0.102 0.000 1.153 122 R CA 0.262 56.396 56.100 0.057 0.000 0.775 122 R CB -2.689 27.621 30.300 0.018 0.000 1.215 122 R HN 0.146 nan 8.270 nan 0.000 0.474 123 V N 1.978 121.994 119.914 0.170 0.000 2.513 123 V HA 0.543 4.666 4.120 0.006 0.000 0.299 123 V C 0.787 177.150 176.094 0.449 0.000 1.035 123 V CA -0.755 61.685 62.300 0.234 0.000 0.889 123 V CB 2.265 34.199 31.823 0.184 0.000 0.988 123 V HN 0.150 nan 8.190 nan 0.000 0.440 124 L N 2.543 123.993 121.223 0.379 0.000 2.334 124 L HA 0.584 4.928 4.340 0.006 0.000 0.273 124 L C 1.000 177.972 176.870 0.170 0.000 1.013 124 L CA -0.744 54.331 54.840 0.391 0.000 0.816 124 L CB 1.372 43.579 42.059 0.247 0.000 1.278 124 L HN 0.678 nan 8.230 nan 0.000 0.431 125 H N 1.630 120.567 119.070 -0.222 0.000 2.294 125 H HA 0.039 4.599 4.556 0.005 0.000 0.306 125 H C 1.615 176.817 175.328 -0.210 0.000 1.065 125 H CA 1.717 57.320 56.048 -0.741 0.000 1.343 125 H CB 0.411 29.505 29.762 -1.114 0.000 1.396 125 H HN 0.711 nan 8.280 nan 0.000 0.506 126 R N -0.840 119.772 120.500 0.186 0.000 3.415 126 R HA -0.173 4.171 4.340 0.006 0.000 0.433 126 R C -0.858 175.550 176.300 0.180 0.000 0.524 126 R CA 1.368 57.579 56.100 0.186 0.000 1.484 126 R CB -1.715 28.698 30.300 0.187 0.000 2.053 126 R HN 0.535 nan 8.270 nan 0.000 0.346 127 D N 0.722 121.314 120.400 0.320 0.000 2.952 127 D HA 0.303 4.946 4.640 0.006 0.000 0.373 127 D C -0.204 176.057 176.300 -0.066 0.000 1.360 127 D CA -0.189 53.913 54.000 0.170 0.000 0.788 127 D CB 0.156 41.074 40.800 0.195 0.000 1.192 127 D HN 0.173 nan 8.370 nan 0.000 0.462 128 L N 1.648 122.703 121.223 -0.280 0.000 2.456 128 L HA 0.264 4.607 4.340 0.006 0.000 0.272 128 L C 0.703 177.376 176.870 -0.327 0.000 1.189 128 L CA 0.448 55.002 54.840 -0.478 0.000 0.846 128 L CB 0.480 42.326 42.059 -0.356 0.000 1.111 128 L HN 0.156 nan 8.230 nan 0.000 0.475 129 K N 1.943 122.082 120.400 -0.435 0.000 2.642 129 K HA 0.343 4.666 4.320 0.006 0.000 0.290 129 K C -2.899 173.429 176.600 -0.454 0.000 1.006 129 K CA -1.502 54.386 56.287 -0.665 0.000 0.869 129 K CB 1.298 33.561 32.500 -0.396 0.000 1.499 129 K HN -0.039 nan 8.250 nan 0.000 0.403 130 P HA -0.188 nan 4.420 nan 0.000 0.216 130 P C 0.728 177.939 177.300 -0.149 0.000 1.150 130 P CA 1.577 64.555 63.100 -0.202 0.000 0.843 130 P CB 0.157 31.804 31.700 -0.088 0.000 0.787 131 Q N -1.312 118.405 119.800 -0.138 0.000 2.291 131 Q HA -0.078 4.265 4.340 0.006 0.000 0.205 131 Q C 1.198 177.123 176.000 -0.125 0.000 0.970 131 Q CA 1.011 56.748 55.803 -0.110 0.000 0.876 131 Q CB -0.826 27.856 28.738 -0.093 0.000 0.935 131 Q HN 0.250 nan 8.270 nan 0.000 0.455 132 N N -0.387 118.224 118.700 -0.148 0.000 2.268 132 N HA 0.161 4.905 4.740 0.006 0.000 0.204 132 N C -0.923 174.496 175.510 -0.152 0.000 1.124 132 N CA 0.187 53.156 53.050 -0.135 0.000 0.838 132 N CB 0.586 38.993 38.487 -0.133 0.000 0.994 132 N HN 0.193 nan 8.380 nan 0.000 0.489 133 L N 1.365 122.489 121.223 -0.166 0.000 2.345 133 L HA 0.465 4.808 4.340 0.006 0.000 0.274 133 L C -0.657 176.095 176.870 -0.197 0.000 0.999 133 L CA -0.391 54.342 54.840 -0.177 0.000 0.849 133 L CB 1.526 43.474 42.059 -0.184 0.000 1.220 133 L HN -0.234 nan 8.230 nan 0.000 0.422 134 L N 4.912 126.013 121.223 -0.203 0.000 2.331 134 L HA 0.673 5.017 4.340 0.006 0.000 0.275 134 L C -0.150 176.568 176.870 -0.253 0.000 1.022 134 L CA -0.782 53.926 54.840 -0.220 0.000 0.812 134 L CB 2.096 44.025 42.059 -0.218 0.000 1.257 134 L HN 0.535 nan 8.230 nan 0.000 0.435 135 I N -0.597 119.817 120.570 -0.260 0.000 2.892 135 I HA 0.660 4.833 4.170 0.006 0.000 0.306 135 I C -0.970 175.040 176.117 -0.178 0.000 1.078 135 I CA -0.746 60.382 61.300 -0.286 0.000 1.032 135 I CB 2.212 39.960 38.000 -0.420 0.000 1.229 135 I HN 0.623 nan 8.210 nan 0.000 0.435 136 N N 0.137 118.761 118.700 -0.127 0.000 3.002 136 N HA 0.375 5.119 4.740 0.006 0.000 0.331 136 N C 0.483 175.954 175.510 -0.066 0.000 1.384 136 N CA -0.113 52.902 53.050 -0.059 0.000 0.780 136 N CB 0.416 38.894 38.487 -0.015 0.000 1.492 136 N HN 0.729 nan 8.380 nan 0.000 0.608 137 T N -3.624 110.902 114.554 -0.047 0.000 3.055 137 T HA 0.042 4.395 4.350 0.006 0.000 0.265 137 T C 0.580 175.267 174.700 -0.020 0.000 1.111 137 T CA 0.687 62.760 62.100 -0.046 0.000 1.118 137 T CB -0.247 68.590 68.868 -0.052 0.000 0.909 137 T HN 0.436 nan 8.240 nan 0.000 0.501 138 E N 1.312 121.506 120.200 -0.010 0.000 2.482 138 E HA 0.198 4.551 4.350 0.006 0.000 0.196 138 E C 1.786 178.396 176.600 0.017 0.000 1.047 138 E CA 0.662 57.063 56.400 0.002 0.000 0.869 138 E CB -0.386 29.316 29.700 0.004 0.000 0.836 138 E HN 0.749 nan 8.360 nan 0.000 0.520 139 G N 0.566 109.386 108.800 0.033 0.000 2.176 139 G HA2 -0.233 3.730 3.960 0.006 0.000 0.232 139 G HA3 -0.233 3.730 3.960 0.006 0.000 0.232 139 G C 0.490 175.493 174.900 0.171 0.000 0.986 139 G CA 0.117 45.273 45.100 0.092 0.000 0.643 139 G HN 0.548 nan 8.290 nan 0.000 0.522 140 A N -0.364 122.503 122.820 0.078 0.000 2.304 140 A HA 0.868 5.191 4.320 0.006 0.000 0.271 140 A C 0.017 177.572 177.584 -0.049 0.000 1.091 140 A CA 0.216 52.278 52.037 0.042 0.000 0.812 140 A CB 0.983 19.980 19.000 -0.005 0.000 1.056 140 A HN 1.457 nan 8.150 nan 0.000 0.489 141 I N -0.132 120.373 120.570 -0.109 0.000 2.692 141 I HA 0.497 4.671 4.170 0.006 0.000 0.293 141 I C -1.125 174.902 176.117 -0.149 0.000 1.200 141 I CA -0.544 60.591 61.300 -0.275 0.000 1.036 141 I CB 1.875 39.517 38.000 -0.596 0.000 1.258 141 I HN 0.736 nan 8.210 nan 0.000 0.421 142 K N 6.859 127.171 120.400 -0.146 0.000 2.435 142 K HA 0.571 4.895 4.320 0.006 0.000 0.251 142 K C -1.560 175.001 176.600 -0.065 0.000 0.954 142 K CA -0.858 55.382 56.287 -0.079 0.000 0.820 142 K CB 2.619 35.078 32.500 -0.069 0.000 1.292 142 K HN 0.452 nan 8.250 nan 0.000 0.436 143 L N 2.178 123.411 121.223 0.017 0.000 2.281 143 L HA 0.371 4.715 4.340 0.006 0.000 0.285 143 L C 0.130 177.065 176.870 0.109 0.000 1.074 143 L CA -0.376 54.520 54.840 0.093 0.000 0.817 143 L CB 1.175 43.432 42.059 0.330 0.000 1.168 143 L HN 0.697 nan 8.230 nan 0.000 0.434 144 A N 1.945 124.777 122.820 0.021 0.000 2.282 144 A HA 0.479 4.803 4.320 0.006 0.000 0.319 144 A C 0.272 177.858 177.584 0.003 0.000 1.121 144 A CA -0.428 51.550 52.037 -0.098 0.000 0.836 144 A CB 0.463 19.339 19.000 -0.206 0.000 1.146 144 A HN 0.874 nan 8.150 nan 0.000 0.494 145 D N -1.278 119.017 120.400 -0.175 0.000 2.945 145 D HA -0.173 4.470 4.640 0.006 0.000 0.225 145 D C -0.382 175.814 176.300 -0.173 0.000 1.158 145 D CA 1.109 55.074 54.000 -0.059 0.000 0.805 145 D CB -1.721 39.093 40.800 0.022 0.000 1.098 145 D HN 0.449 nan 8.370 nan 0.000 0.426 146 F N 0.744 120.587 119.950 -0.179 0.000 2.608 146 F HA 0.300 4.831 4.527 0.006 0.000 0.380 146 F C 1.950 177.606 175.800 -0.240 0.000 1.083 146 F CA 2.216 60.030 58.000 -0.309 0.000 1.266 146 F CB 0.618 39.603 39.000 -0.025 0.000 1.076 146 F HN 0.212 nan 8.300 nan 0.000 0.574 147 G N 4.159 112.830 108.800 -0.216 0.000 2.225 147 G HA2 -0.317 3.646 3.960 0.006 0.000 0.254 147 G HA3 -0.317 3.646 3.960 0.006 0.000 0.254 147 G C 1.107 175.921 174.900 -0.143 0.000 0.988 147 G CA 0.375 45.450 45.100 -0.042 0.000 0.625 147 G HN 0.633 nan 8.290 nan 0.000 0.527 148 L N 0.278 121.408 121.223 -0.155 0.000 2.131 148 L HA 0.047 4.391 4.340 0.006 0.000 0.210 148 L C 3.285 180.075 176.870 -0.134 0.000 1.092 148 L CA 1.770 56.495 54.840 -0.191 0.000 0.759 148 L CB -0.750 41.335 42.059 0.043 0.000 0.903 148 L HN 0.461 nan 8.230 nan 0.000 0.435 149 A N 0.411 123.256 122.820 0.041 0.000 1.930 149 A HA -0.230 4.094 4.320 0.006 0.000 0.217 149 A C 2.454 180.096 177.584 0.098 0.000 1.175 149 A CA 1.677 53.833 52.037 0.198 0.000 0.627 149 A CB -0.481 18.623 19.000 0.173 0.000 0.815 149 A HN 0.363 nan 8.150 nan 0.000 0.443 150 R N -0.453 120.049 120.500 0.003 0.000 2.090 150 R HA 0.033 4.377 4.340 0.006 0.000 0.228 150 R C 2.181 178.420 176.300 -0.102 0.000 1.110 150 R CA 1.304 57.396 56.100 -0.014 0.000 0.973 150 R CB -0.371 29.918 30.300 -0.018 0.000 0.869 150 R HN 0.384 nan 8.270 nan 0.000 0.440 151 A N -0.281 122.380 122.820 -0.264 0.000 1.969 151 A HA -0.057 4.266 4.320 0.006 0.000 0.218 151 A C 1.258 178.573 177.584 -0.448 0.000 1.169 151 A CA 1.036 52.789 52.037 -0.474 0.000 0.635 151 A CB -0.171 18.310 19.000 -0.864 0.000 0.810 151 A HN 0.419 nan 8.150 nan 0.000 0.445 152 F N -1.777 118.066 119.950 -0.179 0.000 2.789 152 F HA 0.462 4.993 4.527 0.007 0.000 0.320 152 F C 1.139 176.955 175.800 0.027 0.000 1.079 152 F CA 0.089 57.981 58.000 -0.181 0.000 1.205 152 F CB 0.175 38.825 39.000 -0.583 0.000 1.046 152 F HN 0.397 nan 8.300 nan 0.000 0.586 153 G N 0.504 109.472 108.800 0.281 0.000 2.617 153 G HA2 0.126 4.089 3.960 0.006 0.000 0.686 153 G HA3 0.126 4.089 3.960 0.006 0.000 0.686 153 G C -1.564 173.543 174.900 0.345 0.000 1.214 153 G CA -0.976 44.283 45.100 0.265 0.000 0.796 153 G HN -0.005 nan 8.290 nan 0.000 0.654 154 V N 3.969 124.010 119.914 0.211 0.000 2.289 154 V HA 0.463 4.586 4.120 0.006 0.000 0.272 154 V C -1.259 174.862 176.094 0.045 0.000 1.026 154 V CA -0.985 61.395 62.300 0.132 0.000 0.807 154 V CB 1.024 32.914 31.823 0.112 0.000 1.044 154 V HN 0.822 nan 8.190 nan 0.000 0.443 155 P HA 0.189 nan 4.420 nan 0.000 0.272 155 P C 1.096 178.378 177.300 -0.029 0.000 1.223 155 P CA -0.135 62.960 63.100 -0.009 0.000 0.784 155 P CB 1.588 33.276 31.700 -0.019 0.000 0.923 156 V N 0.612 120.518 119.914 -0.014 0.000 2.515 156 V HA -0.103 4.020 4.120 0.006 0.000 0.250 156 V C 1.276 177.350 176.094 -0.033 0.000 1.058 156 V CA 1.522 63.809 62.300 -0.021 0.000 1.064 156 V CB -0.864 30.952 31.823 -0.012 0.000 0.675 156 V HN 0.521 nan 8.190 nan 0.000 0.461 157 R N 0.402 120.885 120.500 -0.028 0.000 2.778 157 R HA 0.492 4.836 4.340 0.006 0.000 0.277 157 R C 0.265 176.526 176.300 -0.065 0.000 0.977 157 R CA -0.122 55.957 56.100 -0.036 0.000 0.950 157 R CB 1.293 31.595 30.300 0.003 0.000 1.165 157 R HN 0.408 nan 8.270 nan 0.000 0.474 158 T N -1.304 113.194 114.554 -0.093 0.000 2.701 158 T HA -0.016 4.337 4.350 0.006 0.000 0.303 158 T C 1.480 176.106 174.700 -0.123 0.000 1.030 158 T CA -0.094 61.946 62.100 -0.099 0.000 1.010 158 T CB 0.130 68.947 68.868 -0.086 0.000 1.007 158 T HN 0.650 nan 8.240 nan 0.000 0.532 159 Y N 0.067 120.240 120.300 -0.211 0.000 2.274 159 Y HA 0.021 4.575 4.550 0.007 0.000 0.290 159 Y C 2.112 177.773 175.900 -0.398 0.000 1.145 159 Y CA 1.221 59.191 58.100 -0.217 0.000 1.203 159 Y CB -1.684 36.684 38.460 -0.153 0.000 0.984 159 Y HN 0.693 nan 8.280 nan 0.000 0.533 160 T N -2.116 111.627 114.554 -1.351 0.000 3.317 160 T HA 0.054 4.408 4.350 0.006 0.000 0.250 160 T C 0.357 174.542 174.700 -0.858 0.000 1.106 160 T CA 0.481 61.856 62.100 -1.207 0.000 0.986 160 T CB -0.972 67.445 68.868 -0.752 0.000 1.010 160 T HN 0.742 nan 8.240 nan 0.000 0.560 161 H N -0.660 118.271 119.070 -0.232 0.000 3.612 161 H HA -0.203 4.355 4.556 0.003 0.000 0.212 161 H C 0.431 175.690 175.328 -0.115 0.000 1.041 161 H CA 1.341 57.306 56.048 -0.138 0.000 1.205 161 H CB -1.851 27.842 29.762 -0.115 0.000 1.159 161 H HN 0.820 nan 8.280 nan 0.000 0.323 162 E N 2.347 122.487 120.200 -0.101 0.000 2.436 162 E HA 0.290 4.644 4.350 0.006 0.000 0.262 162 E C 0.057 176.613 176.600 -0.073 0.000 1.063 162 E CA 0.004 56.357 56.400 -0.079 0.000 0.944 162 E CB 0.870 30.510 29.700 -0.100 0.000 0.950 162 E HN 0.118 nan 8.360 nan 0.000 0.444 163 V N 3.701 123.572 119.914 -0.072 0.000 2.686 163 V HA 0.034 4.158 4.120 0.006 0.000 0.295 163 V C 0.191 176.223 176.094 -0.103 0.000 1.055 163 V CA -0.554 61.700 62.300 -0.075 0.000 1.050 163 V CB 1.408 33.190 31.823 -0.068 0.000 0.984 163 V HN 0.526 nan 8.190 nan 0.000 0.482 164 V N 3.861 123.723 119.914 -0.087 0.000 2.508 164 V HA 0.080 4.203 4.120 0.006 0.000 0.281 164 V C 0.815 176.840 176.094 -0.116 0.000 1.041 164 V CA 0.171 62.414 62.300 -0.094 0.000 1.016 164 V CB 1.305 33.086 31.823 -0.069 0.000 0.984 164 V HN 1.012 nan 8.190 nan 0.000 0.478 165 T N 5.860 120.323 114.554 -0.152 0.000 2.834 165 T HA 0.284 4.638 4.350 0.006 0.000 0.298 165 T C 0.834 175.497 174.700 -0.062 0.000 0.966 165 T CA -0.069 61.890 62.100 -0.235 0.000 1.141 165 T CB 0.054 68.735 68.868 -0.311 0.000 0.905 165 T HN 0.537 nan 8.240 nan 0.000 0.535 166 L N 4.056 125.271 121.223 -0.013 0.000 2.616 166 L HA 0.195 4.538 4.340 0.006 0.000 0.229 166 L C 1.561 178.540 176.870 0.183 0.000 1.110 166 L CA -0.319 54.576 54.840 0.091 0.000 0.884 166 L CB -0.061 42.053 42.059 0.090 0.000 1.115 166 L HN 0.671 nan 8.230 nan 0.000 0.481 167 W N 0.106 121.318 121.300 -0.146 0.000 2.331 167 W HA -0.203 4.460 4.660 0.006 0.000 0.291 167 W C 1.616 177.829 176.519 -0.510 0.000 1.214 167 W CA 0.852 57.957 57.345 -0.399 0.000 1.228 167 W CB -0.870 28.191 29.460 -0.664 0.000 1.135 167 W HN 0.213 nan 8.180 nan 0.000 0.537 168 Y N -1.125 119.398 120.300 0.372 0.000 2.507 168 Y HA 0.264 4.817 4.550 0.005 0.000 0.254 168 Y C 1.216 177.332 175.900 0.360 0.000 1.171 168 Y CA -0.723 57.586 58.100 0.347 0.000 1.238 168 Y CB -0.473 38.113 38.460 0.209 0.000 1.148 168 Y HN -0.313 nan 8.280 nan 0.000 0.525 169 R N 1.800 122.471 120.500 0.286 0.000 2.389 169 R HA 0.558 4.902 4.340 0.006 0.000 0.295 169 R C 0.170 176.381 176.300 -0.148 0.000 1.075 169 R CA -0.211 55.945 56.100 0.093 0.000 1.005 169 R CB 0.478 30.787 30.300 0.015 0.000 0.987 169 R HN 0.215 nan 8.270 nan 0.000 0.452 170 A N 6.133 128.723 122.820 -0.384 0.000 2.425 170 A HA 0.220 4.543 4.320 0.006 0.000 0.242 170 A C -1.612 175.573 177.584 -0.665 0.000 1.077 170 A CA -1.269 50.171 52.037 -0.995 0.000 0.781 170 A CB 0.184 18.881 19.000 -0.504 0.000 1.020 170 A HN 0.773 nan 8.150 nan 0.000 0.494 171 P HA -0.170 nan 4.420 nan 0.000 0.219 171 P C 1.005 178.379 177.300 0.123 0.000 1.150 171 P CA 1.392 64.371 63.100 -0.202 0.000 0.814 171 P CB 0.082 31.788 31.700 0.009 0.000 0.787 172 E N 0.881 121.197 120.200 0.193 0.000 2.110 172 E HA -0.144 4.210 4.350 0.006 0.000 0.193 172 E C 2.128 178.809 176.600 0.135 0.000 0.988 172 E CA 1.011 57.624 56.400 0.355 0.000 0.804 172 E CB -1.243 28.696 29.700 0.399 0.000 0.745 172 E HN 0.300 nan 8.360 nan 0.000 0.458 173 I N 1.074 121.617 120.570 -0.046 0.000 2.202 173 I HA -0.248 3.926 4.170 0.006 0.000 0.242 173 I C 2.739 178.835 176.117 -0.035 0.000 1.091 173 I CA 0.940 62.170 61.300 -0.116 0.000 1.368 173 I CB -0.337 37.469 38.000 -0.323 0.000 1.058 173 I HN 0.006 nan 8.210 nan 0.000 0.410 174 L N 0.294 121.486 121.223 -0.052 0.000 2.131 174 L HA -0.190 4.153 4.340 0.006 0.000 0.210 174 L C 2.188 179.078 176.870 0.034 0.000 1.092 174 L CA 1.212 56.030 54.840 -0.035 0.000 0.759 174 L CB -0.430 41.577 42.059 -0.087 0.000 0.903 174 L HN 0.277 nan 8.230 nan 0.000 0.435 175 L N -0.208 121.074 121.223 0.098 0.000 2.627 175 L HA 0.110 4.454 4.340 0.006 0.000 0.233 175 L C 1.327 178.257 176.870 0.101 0.000 1.144 175 L CA 0.492 55.417 54.840 0.142 0.000 0.892 175 L CB -0.478 41.680 42.059 0.166 0.000 1.039 175 L HN 0.500 nan 8.230 nan 0.000 0.442 176 G N -0.669 108.176 108.800 0.076 0.000 2.132 176 G HA2 -0.301 3.663 3.960 0.006 0.000 0.234 176 G HA3 -0.301 3.663 3.960 0.006 0.000 0.234 176 G C 0.298 175.236 174.900 0.064 0.000 0.989 176 G CA -0.012 45.123 45.100 0.059 0.000 0.676 176 G HN 0.352 nan 8.290 nan 0.000 0.522 177 C N 0.412 119.778 119.300 0.110 0.000 2.648 177 C HA 0.590 5.054 4.460 0.006 0.000 0.415 177 C C 1.971 177.033 174.990 0.120 0.000 1.366 177 C CA 0.354 59.452 59.018 0.133 0.000 1.756 177 C CB 0.542 28.419 27.740 0.229 0.000 2.549 177 C HN 0.452 nan 8.230 nan 0.000 0.597 178 K N 3.208 123.539 120.400 -0.114 0.000 2.137 178 K HA 0.113 4.437 4.320 0.006 0.000 0.202 178 K C 0.288 176.551 176.600 -0.562 0.000 1.052 178 K CA 1.485 57.533 56.287 -0.399 0.000 0.961 178 K CB -0.113 31.839 32.500 -0.913 0.000 0.741 178 K HN 0.824 nan 8.250 nan 0.000 0.452 179 Y N 0.688 120.953 120.300 -0.059 0.000 2.781 179 Y HA 0.188 4.742 4.550 0.006 0.000 0.326 179 Y C -0.561 175.226 175.900 -0.188 0.000 1.019 179 Y CA -1.956 56.032 58.100 -0.187 0.000 1.372 179 Y CB -1.190 37.230 38.460 -0.066 0.000 1.260 179 Y HN -0.048 nan 8.280 nan 0.000 0.546 180 Y N -1.002 119.384 120.300 0.143 0.000 2.385 180 Y HA 0.449 5.003 4.550 0.006 0.000 0.346 180 Y C 0.855 176.817 175.900 0.104 0.000 1.270 180 Y CA -1.220 56.954 58.100 0.123 0.000 1.472 180 Y CB 0.183 38.698 38.460 0.092 0.000 1.354 180 Y HN 0.141 nan 8.280 nan 0.000 0.611 181 S N -0.706 115.155 115.700 0.268 0.000 2.677 181 S HA 0.254 4.727 4.470 0.006 0.000 0.290 181 S C 1.099 175.776 174.600 0.128 0.000 1.124 181 S CA -0.191 58.091 58.200 0.137 0.000 1.017 181 S CB 0.552 63.805 63.200 0.089 0.000 1.215 181 S HN 0.949 nan 8.310 nan 0.000 0.524 182 T N -2.079 112.442 114.554 -0.056 0.000 3.051 182 T HA 0.063 4.416 4.350 0.006 0.000 0.269 182 T C 1.805 176.423 174.700 -0.137 0.000 1.127 182 T CA 0.863 62.756 62.100 -0.345 0.000 1.107 182 T CB -0.944 67.370 68.868 -0.923 0.000 0.898 182 T HN 0.872 nan 8.240 nan 0.000 0.517 183 A N 1.774 124.608 122.820 0.023 0.000 2.125 183 A HA 0.103 4.426 4.320 0.006 0.000 0.219 183 A C 2.605 180.298 177.584 0.182 0.000 1.156 183 A CA 1.396 53.504 52.037 0.118 0.000 0.671 183 A CB -0.975 18.093 19.000 0.114 0.000 0.794 183 A HN 0.777 nan 8.150 nan 0.000 0.459 184 V N -2.366 117.651 119.914 0.170 0.000 2.667 184 V HA -0.146 3.978 4.120 0.006 0.000 0.252 184 V C 1.501 177.736 176.094 0.234 0.000 1.065 184 V CA 2.229 64.624 62.300 0.158 0.000 1.083 184 V CB -0.663 31.173 31.823 0.022 0.000 0.692 184 V HN 0.378 nan 8.190 nan 0.000 0.468 185 D N 0.488 121.041 120.400 0.254 0.000 2.234 185 D HA 0.032 4.676 4.640 0.006 0.000 0.205 185 D C 2.153 178.611 176.300 0.264 0.000 0.962 185 D CA 1.013 55.172 54.000 0.265 0.000 0.855 185 D CB 0.063 41.093 40.800 0.384 0.000 0.951 185 D HN 0.420 nan 8.370 nan 0.000 0.500 186 I N 0.278 121.024 120.570 0.293 0.000 2.353 186 I HA -0.170 4.003 4.170 0.006 0.000 0.248 186 I C 2.337 178.597 176.117 0.238 0.000 1.119 186 I CA 0.576 62.022 61.300 0.243 0.000 1.417 186 I CB -0.798 37.341 38.000 0.231 0.000 1.078 186 I HN 0.245 nan 8.210 nan 0.000 0.421 187 W N 2.303 123.670 121.300 0.111 0.000 2.332 187 W HA -0.247 4.416 4.660 0.005 0.000 0.321 187 W C 2.570 179.179 176.519 0.149 0.000 1.219 187 W CA 1.985 59.396 57.345 0.111 0.000 1.277 187 W CB -0.439 29.077 29.460 0.092 0.000 1.161 187 W HN 0.077 nan 8.180 nan 0.000 0.476 188 S N 1.484 117.460 115.700 0.459 0.000 2.369 188 S HA -0.286 4.187 4.470 0.006 0.000 0.225 188 S C 1.730 176.441 174.600 0.186 0.000 1.043 188 S CA 1.963 60.376 58.200 0.355 0.000 1.074 188 S CB -1.161 62.186 63.200 0.245 0.000 0.962 188 S HN 0.287 nan 8.310 nan 0.000 0.433 189 L N 2.041 123.337 121.223 0.121 0.000 2.127 189 L HA -0.002 4.341 4.340 0.006 0.000 0.211 189 L C 2.239 179.177 176.870 0.114 0.000 1.089 189 L CA 1.928 56.820 54.840 0.087 0.000 0.757 189 L CB -1.362 40.744 42.059 0.078 0.000 0.899 189 L HN 0.321 nan 8.230 nan 0.000 0.434 190 G N -1.384 107.452 108.800 0.060 0.000 2.418 190 G HA2 -0.273 3.690 3.960 0.006 0.000 0.217 190 G HA3 -0.273 3.690 3.960 0.006 0.000 0.217 190 G C 1.588 176.453 174.900 -0.060 0.000 1.158 190 G CA 1.005 46.113 45.100 0.015 0.000 0.771 190 G HN 0.532 nan 8.290 nan 0.000 0.545 191 C N 0.293 119.524 119.300 -0.115 0.000 2.425 191 C HA 0.093 4.557 4.460 0.006 0.000 0.277 191 C C 2.800 177.853 174.990 0.105 0.000 1.280 191 C CA 0.325 59.291 59.018 -0.085 0.000 1.744 191 C CB -0.938 26.845 27.740 0.072 0.000 1.989 191 C HN 0.458 nan 8.230 nan 0.000 0.491 192 I N 0.082 120.771 120.570 0.199 0.000 2.439 192 I HA -0.141 4.032 4.170 0.006 0.000 0.251 192 I C 2.407 178.642 176.117 0.197 0.000 1.139 192 I CA 1.112 62.522 61.300 0.184 0.000 1.438 192 I CB -0.473 37.555 38.000 0.046 0.000 1.085 192 I HN 0.253 nan 8.210 nan 0.000 0.427 193 F N 2.399 122.358 119.950 0.016 0.000 2.075 193 F HA -0.226 4.305 4.527 0.005 0.000 0.297 193 F C 2.464 178.245 175.800 -0.031 0.000 1.113 193 F CA 1.408 59.420 58.000 0.019 0.000 1.218 193 F CB -0.904 38.099 39.000 0.004 0.000 0.984 193 F HN 0.026 nan 8.300 nan 0.000 0.472 194 A N -0.014 122.679 122.820 -0.211 0.000 1.908 194 A HA -0.261 4.063 4.320 0.006 0.000 0.218 194 A C 2.310 179.767 177.584 -0.211 0.000 1.181 194 A CA 1.854 53.666 52.037 -0.375 0.000 0.627 194 A CB -1.113 17.618 19.000 -0.449 0.000 0.818 194 A HN 0.598 nan 8.150 nan 0.000 0.445 195 E N -0.784 119.361 120.200 -0.092 0.000 2.106 195 E HA -0.168 4.186 4.350 0.006 0.000 0.192 195 E C 2.074 178.689 176.600 0.026 0.000 0.984 195 E CA 1.151 57.536 56.400 -0.026 0.000 0.806 195 E CB -0.180 29.565 29.700 0.076 0.000 0.750 195 E HN 0.657 nan 8.360 nan 0.000 0.458 196 M N -0.008 119.648 119.600 0.093 0.000 2.086 196 M HA -0.173 4.310 4.480 0.006 0.000 0.261 196 M C 2.343 178.689 176.300 0.076 0.000 1.067 196 M CA 1.160 56.538 55.300 0.129 0.000 1.116 196 M CB -0.119 32.628 32.600 0.245 0.000 1.348 196 M HN 0.106 nan 8.290 nan 0.000 0.407 197 V N 0.119 120.055 119.914 0.036 0.000 2.358 197 V HA -0.213 3.911 4.120 0.006 0.000 0.246 197 V C 2.500 178.561 176.094 -0.055 0.000 1.047 197 V CA 2.289 64.582 62.300 -0.012 0.000 1.035 197 V CB -1.010 30.742 31.823 -0.118 0.000 0.658 197 V HN 0.651 nan 8.190 nan 0.000 0.452 198 T N -3.166 111.332 114.554 -0.095 0.000 3.037 198 T HA 0.071 4.424 4.350 0.006 0.000 0.251 198 T C 1.025 175.678 174.700 -0.078 0.000 1.079 198 T CA 0.267 62.305 62.100 -0.104 0.000 1.067 198 T CB -0.001 68.773 68.868 -0.155 0.000 0.948 198 T HN 0.515 nan 8.240 nan 0.000 0.496 199 R N -0.277 120.190 120.500 -0.054 0.000 3.774 199 R HA -0.127 4.217 4.340 0.006 0.000 0.320 199 R C -0.039 176.232 176.300 -0.048 0.000 1.175 199 R CA 0.805 56.884 56.100 -0.036 0.000 0.849 199 R CB -2.301 27.979 30.300 -0.033 0.000 1.365 199 R HN 0.628 nan 8.270 nan 0.000 0.502 200 R N 0.394 120.846 120.500 -0.079 0.000 2.584 200 R HA 0.644 4.987 4.340 0.006 0.000 0.276 200 R C -0.760 175.445 176.300 -0.159 0.000 1.046 200 R CA 0.106 56.138 56.100 -0.114 0.000 0.906 200 R CB 1.568 31.789 30.300 -0.133 0.000 1.215 200 R HN 0.189 nan 8.270 nan 0.000 0.449 201 A N 3.323 126.025 122.820 -0.195 0.000 2.520 201 A HA 0.089 4.412 4.320 0.006 0.000 0.235 201 A C 0.699 178.043 177.584 -0.400 0.000 1.065 201 A CA -0.207 51.667 52.037 -0.273 0.000 0.764 201 A CB 0.222 18.903 19.000 -0.532 0.000 1.002 201 A HN 0.815 nan 8.150 nan 0.000 0.502 202 L N 1.107 122.049 121.223 -0.469 0.000 2.049 202 L HA 0.218 4.562 4.340 0.006 0.000 0.203 202 L C 0.224 176.651 176.870 -0.740 0.000 1.074 202 L CA 1.803 56.200 54.840 -0.739 0.000 0.749 202 L CB -0.274 41.153 42.059 -1.053 0.000 0.907 202 L HN 0.580 nan 8.230 nan 0.000 0.439 203 F N 1.332 121.062 119.950 -0.367 0.000 2.449 203 F HA 0.420 4.950 4.527 0.005 0.000 0.329 203 F C -2.067 173.377 175.800 -0.593 0.000 1.245 203 F CA -3.227 54.555 58.000 -0.362 0.000 1.193 203 F CB -0.146 38.743 39.000 -0.185 0.000 1.425 203 F HN 0.044 nan 8.300 nan 0.000 0.544 204 P HA 0.094 nan 4.420 nan 0.000 0.231 204 P C 0.753 177.678 177.300 -0.626 0.000 1.756 204 P CA 0.273 62.458 63.100 -1.525 0.000 0.990 204 P CB 0.038 30.954 31.700 -1.306 0.000 1.973 205 G N 2.022 110.715 108.800 -0.179 0.000 2.441 205 G HA2 0.144 4.108 3.960 0.006 0.000 0.243 205 G HA3 0.144 4.108 3.960 0.006 0.000 0.243 205 G C 0.437 175.463 174.900 0.210 0.000 1.281 205 G CA -0.372 44.747 45.100 0.031 0.000 0.854 205 G HN 0.313 nan 8.290 nan 0.000 0.560 206 D N -1.428 119.033 120.400 0.102 0.000 2.462 206 D HA 0.183 4.827 4.640 0.006 0.000 0.221 206 D C 0.534 176.856 176.300 0.037 0.000 1.173 206 D CA 0.144 54.211 54.000 0.113 0.000 0.831 206 D CB 0.091 40.954 40.800 0.104 0.000 1.001 206 D HN 0.511 nan 8.370 nan 0.000 0.499 207 S N -1.892 113.808 115.700 0.000 0.000 2.611 207 S HA 0.215 4.689 4.470 0.006 0.000 0.270 207 S C 0.414 174.964 174.600 -0.084 0.000 1.131 207 S CA -0.847 57.329 58.200 -0.040 0.000 0.826 207 S CB 1.146 64.312 63.200 -0.056 0.000 1.095 207 S HN -0.131 nan 8.310 nan 0.000 0.461 208 E N -0.106 120.034 120.200 -0.099 0.000 2.118 208 E HA -0.132 4.222 4.350 0.006 0.000 0.195 208 E C 1.541 177.991 176.600 -0.249 0.000 0.992 208 E CA 1.513 57.830 56.400 -0.138 0.000 0.804 208 E CB -0.229 29.406 29.700 -0.109 0.000 0.741 208 E HN 0.554 nan 8.360 nan 0.000 0.458 209 I N 1.386 121.775 120.570 -0.302 0.000 2.286 209 I HA -0.205 3.968 4.170 0.006 0.000 0.245 209 I C 1.888 177.653 176.117 -0.588 0.000 1.104 209 I CA 1.398 62.355 61.300 -0.571 0.000 1.397 209 I CB -0.090 37.571 38.000 -0.564 0.000 1.072 209 I HN -0.029 nan 8.210 nan 0.000 0.417 210 D N -0.489 119.727 120.400 -0.307 0.000 2.104 210 D HA -0.295 4.348 4.640 0.006 0.000 0.194 210 D C 2.163 178.341 176.300 -0.202 0.000 0.994 210 D CA 1.470 55.355 54.000 -0.190 0.000 0.830 210 D CB -0.088 40.657 40.800 -0.093 0.000 0.959 210 D HN 0.325 nan 8.370 nan 0.000 0.452 211 Q N -0.264 119.423 119.800 -0.189 0.000 2.030 211 Q HA -0.131 4.212 4.340 0.006 0.000 0.204 211 Q C 2.079 177.895 176.000 -0.308 0.000 0.986 211 Q CA 1.314 57.011 55.803 -0.177 0.000 0.843 211 Q CB -0.722 27.952 28.738 -0.107 0.000 0.904 211 Q HN 0.403 nan 8.270 nan 0.000 0.420 212 L N -0.618 120.355 121.223 -0.417 0.000 2.012 212 L HA -0.125 4.219 4.340 0.006 0.000 0.210 212 L C 1.965 178.361 176.870 -0.791 0.000 1.073 212 L CA 1.730 56.169 54.840 -0.668 0.000 0.748 212 L CB -0.669 40.931 42.059 -0.766 0.000 0.891 212 L HN 0.278 nan 8.230 nan 0.000 0.431 213 F N -0.114 119.416 119.950 -0.699 0.000 2.293 213 F HA -0.062 4.468 4.527 0.006 0.000 0.300 213 F C 2.606 178.063 175.800 -0.573 0.000 1.086 213 F CA 0.794 58.440 58.000 -0.589 0.000 1.375 213 F CB -0.930 37.906 39.000 -0.274 0.000 1.045 213 F HN 0.132 nan 8.300 nan 0.000 0.516 214 R N 0.084 120.419 120.500 -0.275 0.000 2.092 214 R HA -0.115 4.228 4.340 0.006 0.000 0.231 214 R C 2.253 178.336 176.300 -0.361 0.000 1.119 214 R CA 1.271 57.217 56.100 -0.258 0.000 0.970 214 R CB -0.393 29.820 30.300 -0.145 0.000 0.864 214 R HN 0.250 nan 8.270 nan 0.000 0.440 215 I N 0.127 120.344 120.570 -0.589 0.000 2.142 215 I HA -0.288 3.885 4.170 0.006 0.000 0.240 215 I C 1.819 177.947 176.117 0.018 0.000 1.078 215 I CA 1.219 62.122 61.300 -0.661 0.000 1.343 215 I CB -0.367 37.372 38.000 -0.436 0.000 1.046 215 I HN 0.040 nan 8.210 nan 0.000 0.405 216 F N 1.415 121.355 119.950 -0.017 0.000 2.126 216 F HA -0.177 4.354 4.527 0.007 0.000 0.299 216 F C 2.680 178.487 175.800 0.011 0.000 1.096 216 F CA 1.252 59.332 58.000 0.135 0.000 1.255 216 F CB -1.316 37.828 39.000 0.240 0.000 0.997 216 F HN 0.042 nan 8.300 nan 0.000 0.479 217 R N -0.771 119.608 120.500 -0.202 0.000 2.152 217 R HA -0.089 4.254 4.340 0.006 0.000 0.232 217 R C 1.946 178.194 176.300 -0.087 0.000 1.117 217 R CA 1.671 57.526 56.100 -0.409 0.000 0.981 217 R CB -0.610 29.220 30.300 -0.785 0.000 0.870 217 R HN 0.249 nan 8.270 nan 0.000 0.451 218 T N 0.450 115.024 114.554 0.033 0.000 2.983 218 T HA 0.137 4.490 4.350 0.006 0.000 0.250 218 T C 1.606 176.391 174.700 0.142 0.000 1.037 218 T CA 0.555 62.707 62.100 0.087 0.000 1.142 218 T CB 0.257 69.258 68.868 0.221 0.000 0.876 218 T HN 0.094 nan 8.240 nan 0.000 0.455 219 L N 0.425 121.788 121.223 0.233 0.000 2.616 219 L HA 0.394 4.737 4.340 0.006 0.000 0.229 219 L C 1.039 178.166 176.870 0.430 0.000 1.110 219 L CA -0.253 54.765 54.840 0.298 0.000 0.884 219 L CB -0.137 42.039 42.059 0.195 0.000 1.115 219 L HN 0.418 nan 8.230 nan 0.000 0.481 220 G N 0.499 109.534 108.800 0.391 0.000 2.785 220 G HA2 -0.193 3.770 3.960 0.006 0.000 0.686 220 G HA3 -0.193 3.770 3.960 0.006 0.000 0.686 220 G C -0.232 174.843 174.900 0.292 0.000 1.155 220 G CA -0.837 44.469 45.100 0.344 0.000 0.760 220 G HN -0.054 nan 8.290 nan 0.000 0.624 221 T N 5.098 119.730 114.554 0.129 0.000 2.829 221 T HA 0.433 4.786 4.350 0.006 0.000 0.293 221 T C -1.102 173.397 174.700 -0.336 0.000 0.970 221 T CA 0.388 62.298 62.100 -0.315 0.000 1.168 221 T CB 0.986 69.714 68.868 -0.234 0.000 0.911 221 T HN 0.661 nan 8.240 nan 0.000 0.535 222 P HA 0.264 nan 4.420 nan 0.000 0.272 222 P C -0.923 176.248 177.300 -0.215 0.000 1.223 222 P CA -0.330 62.483 63.100 -0.479 0.000 0.784 222 P CB 0.841 32.086 31.700 -0.758 0.000 0.923 223 D N -0.241 120.096 120.400 -0.105 0.000 2.798 223 D HA 0.155 4.799 4.640 0.006 0.000 0.308 223 D C 0.804 177.058 176.300 -0.076 0.000 1.187 223 D CA -0.568 53.373 54.000 -0.097 0.000 1.033 223 D CB 0.082 40.852 40.800 -0.051 0.000 1.445 223 D HN 0.129 nan 8.370 nan 0.000 0.550 224 E N -0.430 119.714 120.200 -0.093 0.000 2.265 224 E HA -0.049 4.305 4.350 0.006 0.000 0.196 224 E C 1.994 178.597 176.600 0.005 0.000 0.996 224 E CA 0.584 56.946 56.400 -0.064 0.000 0.832 224 E CB -0.108 29.540 29.700 -0.087 0.000 0.756 224 E HN 0.335 nan 8.360 nan 0.000 0.491 225 V N 0.805 120.729 119.914 0.017 0.000 2.270 225 V HA -0.174 3.949 4.120 0.006 0.000 0.245 225 V C 2.400 178.540 176.094 0.077 0.000 1.043 225 V CA 1.629 63.953 62.300 0.039 0.000 1.014 225 V CB -0.473 31.372 31.823 0.036 0.000 0.645 225 V HN 0.131 nan 8.190 nan 0.000 0.447 226 V N -1.795 118.185 119.914 0.110 0.000 2.951 226 V HA 0.012 4.136 4.120 0.006 0.000 0.255 226 V C 0.332 176.578 176.094 0.254 0.000 1.088 226 V CA 0.763 63.163 62.300 0.167 0.000 1.109 226 V CB 0.407 32.365 31.823 0.225 0.000 0.724 226 V HN 0.725 nan 8.190 nan 0.000 0.471 227 W N 2.295 123.595 121.300 -0.000 0.000 2.451 227 W HA 0.487 5.150 4.660 0.005 0.000 0.285 227 W C -3.186 173.312 176.519 -0.035 0.000 1.024 227 W CA -3.322 54.026 57.345 0.005 0.000 1.421 227 W CB 0.723 30.182 29.460 -0.000 0.000 1.319 227 W HN 0.102 nan 8.180 nan 0.000 0.366 228 P HA 0.222 nan 4.420 nan 0.000 0.260 228 P C 0.870 178.190 177.300 0.034 0.000 1.185 228 P CA 2.438 65.596 63.100 0.096 0.000 0.763 228 P CB 0.719 32.479 31.700 0.099 0.000 0.776 229 G N 2.015 110.742 108.800 -0.121 0.000 2.232 229 G HA2 -0.309 3.654 3.960 0.006 0.000 0.226 229 G HA3 -0.309 3.654 3.960 0.006 0.000 0.226 229 G C 1.056 175.697 174.900 -0.431 0.000 0.996 229 G CA 0.132 45.118 45.100 -0.189 0.000 0.626 229 G HN 0.481 nan 8.290 nan 0.000 0.509 230 V N 2.041 121.528 119.914 -0.711 0.000 2.282 230 V HA -0.166 3.958 4.120 0.006 0.000 0.249 230 V C 3.144 178.680 176.094 -0.931 0.000 1.057 230 V CA 4.165 65.839 62.300 -1.043 0.000 1.032 230 V CB -0.602 30.539 31.823 -1.136 0.000 0.645 230 V HN 1.188 nan 8.190 nan 0.000 0.447 231 T N -2.191 111.782 114.554 -0.968 0.000 3.051 231 T HA -0.095 4.258 4.350 0.006 0.000 0.269 231 T C 1.520 175.876 174.700 -0.573 0.000 1.127 231 T CA 1.364 62.706 62.100 -1.264 0.000 1.107 231 T CB -0.426 67.998 68.868 -0.740 0.000 0.898 231 T HN 0.710 nan 8.240 nan 0.000 0.517 232 S N -0.065 115.408 115.700 -0.378 0.000 2.572 232 S HA 0.398 4.872 4.470 0.006 0.000 0.228 232 S C 0.563 175.087 174.600 -0.127 0.000 0.963 232 S CA -0.876 57.215 58.200 -0.182 0.000 0.939 232 S CB -0.614 62.502 63.200 -0.139 0.000 0.804 232 S HN 0.472 nan 8.310 nan 0.000 0.480 233 M N 1.587 121.091 119.600 -0.161 0.000 2.226 233 M HA 0.263 4.747 4.480 0.006 0.000 0.324 233 M C -1.575 174.740 176.300 0.025 0.000 1.112 233 M CA -1.801 53.463 55.300 -0.060 0.000 1.176 233 M CB 0.130 32.673 32.600 -0.095 0.000 1.430 233 M HN -0.040 nan 8.290 nan 0.000 0.462 234 P HA -0.185 nan 4.420 nan 0.000 0.216 234 P C 0.061 177.391 177.300 0.051 0.000 1.157 234 P CA 1.444 64.564 63.100 0.034 0.000 0.880 234 P CB 0.174 31.891 31.700 0.028 0.000 0.791 235 D N -3.200 117.252 120.400 0.087 0.000 2.427 235 D HA 0.050 4.693 4.640 0.006 0.000 0.224 235 D C -0.026 176.370 176.300 0.161 0.000 1.157 235 D CA -0.238 53.822 54.000 0.101 0.000 0.828 235 D CB -0.529 40.333 40.800 0.103 0.000 0.974 235 D HN 0.218 nan 8.370 nan 0.000 0.498 236 Y N 2.135 122.436 120.300 0.002 0.000 2.359 236 Y HA 0.176 4.729 4.550 0.006 0.000 0.330 236 Y C 0.005 175.650 175.900 -0.426 0.000 1.143 236 Y CA -0.026 58.014 58.100 -0.100 0.000 1.318 236 Y CB 0.540 38.927 38.460 -0.122 0.000 1.234 236 Y HN -0.346 nan 8.280 nan 0.000 0.522 237 K N 7.399 126.611 120.400 -1.981 0.000 2.443 237 K HA 0.259 4.583 4.320 0.006 0.000 0.252 237 K C -2.451 173.307 176.600 -1.404 0.000 0.933 237 K CA -1.849 53.677 56.287 -1.268 0.000 0.792 237 K CB 1.851 33.851 32.500 -0.833 0.000 1.185 237 K HN 0.358 nan 8.250 nan 0.000 0.425 238 P HA -0.169 nan 4.420 nan 0.000 0.221 238 P C 0.942 178.102 177.300 -0.233 0.000 1.145 238 P CA 1.197 64.149 63.100 -0.247 0.000 0.795 238 P CB 0.226 31.875 31.700 -0.086 0.000 0.775 239 S N -2.604 112.937 115.700 -0.265 0.000 2.607 239 S HA 0.015 4.489 4.470 0.006 0.000 0.224 239 S C 0.567 175.142 174.600 -0.043 0.000 0.969 239 S CA -0.217 57.905 58.200 -0.131 0.000 0.927 239 S CB -1.083 62.070 63.200 -0.078 0.000 0.772 239 S HN -0.137 nan 8.310 nan 0.000 0.533 240 F N 3.609 123.482 119.950 -0.129 0.000 2.607 240 F HA 0.342 4.873 4.527 0.006 0.000 0.374 240 F C -1.852 173.773 175.800 -0.291 0.000 1.104 240 F CA -2.675 55.281 58.000 -0.074 0.000 1.296 240 F CB -0.837 38.174 39.000 0.018 0.000 1.085 240 F HN 0.047 nan 8.300 nan 0.000 0.584 241 P HA 0.038 nan 4.420 nan 0.000 0.269 241 P C -0.909 175.990 177.300 -0.669 0.000 1.217 241 P CA -0.124 62.516 63.100 -0.767 0.000 0.783 241 P CB 0.441 31.225 31.700 -1.526 0.000 0.898 242 K N 1.605 121.655 120.400 -0.583 0.000 2.354 242 K HA 0.241 4.565 4.320 0.006 0.000 0.257 242 K C -0.734 175.684 176.600 -0.304 0.000 1.062 242 K CA -0.261 55.833 56.287 -0.321 0.000 0.971 242 K CB 0.637 33.031 32.500 -0.178 0.000 1.305 242 K HN 0.472 nan 8.250 nan 0.000 0.449 243 W N 1.237 122.520 121.300 -0.028 0.000 2.512 243 W HA 0.435 5.098 4.660 0.006 0.000 0.335 243 W C 0.373 176.912 176.519 0.032 0.000 1.088 243 W CA -1.131 56.217 57.345 0.005 0.000 1.236 243 W CB 1.369 30.845 29.460 0.027 0.000 1.307 243 W HN 0.465 nan 8.180 nan 0.000 0.567 244 A N 2.929 125.914 122.820 0.274 0.000 2.332 244 A HA 0.409 4.732 4.320 0.006 0.000 0.258 244 A C 0.313 178.016 177.584 0.198 0.000 1.087 244 A CA -0.424 51.724 52.037 0.185 0.000 0.802 244 A CB 0.362 19.445 19.000 0.139 0.000 1.042 244 A HN 0.697 nan 8.150 nan 0.000 0.489 245 R N 0.575 121.184 120.500 0.180 0.000 2.582 245 R HA 0.251 4.594 4.340 0.006 0.000 0.271 245 R C -0.529 175.860 176.300 0.149 0.000 1.078 245 R CA -0.252 55.964 56.100 0.194 0.000 1.127 245 R CB 0.388 30.818 30.300 0.217 0.000 1.038 245 R HN 0.782 nan 8.270 nan 0.000 0.500 246 Q N 1.504 121.385 119.800 0.134 0.000 2.248 246 Q HA 0.221 4.564 4.340 0.006 0.000 0.263 246 Q C -1.023 175.052 176.000 0.126 0.000 1.007 246 Q CA -0.770 55.086 55.803 0.087 0.000 0.877 246 Q CB 1.531 30.282 28.738 0.022 0.000 1.315 246 Q HN 0.601 nan 8.270 nan 0.000 0.454 247 D N 0.994 121.453 120.400 0.099 0.000 2.351 247 D HA 0.062 4.706 4.640 0.006 0.000 0.251 247 D C 0.681 177.074 176.300 0.155 0.000 1.137 247 D CA -0.023 54.065 54.000 0.147 0.000 0.879 247 D CB 0.490 41.339 40.800 0.082 0.000 1.181 247 D HN 0.333 nan 8.370 nan 0.000 0.448 248 F N 1.109 121.024 119.950 -0.058 0.000 2.373 248 F HA -0.192 4.338 4.527 0.006 0.000 0.300 248 F C 2.610 178.346 175.800 -0.106 0.000 1.080 248 F CA 0.800 58.738 58.000 -0.103 0.000 1.417 248 F CB -0.585 38.340 39.000 -0.125 0.000 1.070 248 F HN 0.314 nan 8.300 nan 0.000 0.546 249 S N -0.409 115.346 115.700 0.091 0.000 2.402 249 S HA -0.235 4.238 4.470 0.006 0.000 0.229 249 S C 2.058 176.640 174.600 -0.030 0.000 1.021 249 S CA 1.253 59.464 58.200 0.018 0.000 0.974 249 S CB -0.470 62.743 63.200 0.022 0.000 0.800 249 S HN 0.493 nan 8.310 nan 0.000 0.484 250 K N 0.640 121.016 120.400 -0.040 0.000 2.186 250 K HA 0.129 4.452 4.320 0.006 0.000 0.202 250 K C 1.788 178.308 176.600 -0.134 0.000 1.052 250 K CA 0.875 57.118 56.287 -0.072 0.000 0.965 250 K CB -0.049 32.419 32.500 -0.053 0.000 0.746 250 K HN 0.319 nan 8.250 nan 0.000 0.457 251 V N 0.933 120.723 119.914 -0.207 0.000 2.407 251 V HA -0.102 4.021 4.120 0.006 0.000 0.245 251 V C 1.275 177.177 176.094 -0.320 0.000 1.041 251 V CA 1.343 63.450 62.300 -0.322 0.000 1.040 251 V CB 0.534 32.023 31.823 -0.556 0.000 0.671 251 V HN 0.337 nan 8.190 nan 0.000 0.455 252 V N -3.256 116.490 119.914 -0.279 0.000 2.562 252 V HA 0.432 4.556 4.120 0.006 0.000 0.274 252 V C -1.597 174.396 176.094 -0.167 0.000 1.075 252 V CA -1.403 60.744 62.300 -0.255 0.000 1.204 252 V CB 0.412 32.029 31.823 -0.344 0.000 1.478 252 V HN 0.179 nan 8.190 nan 0.000 0.622 253 P HA -0.123 nan 4.420 nan 0.000 0.217 253 P C -0.984 176.279 177.300 -0.062 0.000 1.162 253 P CA 2.521 65.572 63.100 -0.082 0.000 0.901 253 P CB -1.258 30.399 31.700 -0.072 0.000 0.793 254 P HA -0.084 nan 4.420 nan 0.000 0.216 254 P C 0.863 178.146 177.300 -0.028 0.000 1.150 254 P CA 0.503 63.581 63.100 -0.037 0.000 0.837 254 P CB -0.385 31.295 31.700 -0.034 0.000 0.786 255 L N 2.007 123.198 121.223 -0.054 0.000 2.525 255 L HA -0.012 4.331 4.340 0.006 0.000 0.278 255 L C 0.512 177.374 176.870 -0.014 0.000 1.218 255 L CA 0.017 54.833 54.840 -0.041 0.000 0.878 255 L CB -0.484 41.486 42.059 -0.148 0.000 1.127 255 L HN 0.002 nan 8.230 nan 0.000 0.492 256 D N 1.705 122.129 120.400 0.040 0.000 2.384 256 D HA 0.037 4.680 4.640 0.006 0.000 0.244 256 D C 0.799 177.108 176.300 0.015 0.000 1.251 256 D CA -0.152 53.874 54.000 0.044 0.000 0.961 256 D CB 0.387 41.240 40.800 0.088 0.000 1.116 256 D HN 0.608 nan 8.370 nan 0.000 0.484 257 E N -0.498 119.716 120.200 0.022 0.000 2.204 257 E HA -0.205 4.148 4.350 0.006 0.000 0.195 257 E C 0.967 177.579 176.600 0.021 0.000 0.990 257 E CA 1.430 57.835 56.400 0.008 0.000 0.821 257 E CB -0.222 29.486 29.700 0.013 0.000 0.750 257 E HN 0.454 nan 8.360 nan 0.000 0.477 258 D N -0.427 120.021 120.400 0.081 0.000 2.097 258 D HA -0.099 4.545 4.640 0.006 0.000 0.197 258 D C 1.864 178.110 176.300 -0.090 0.000 0.984 258 D CA 1.483 55.583 54.000 0.167 0.000 0.826 258 D CB -0.716 40.273 40.800 0.316 0.000 0.973 258 D HN 0.386 nan 8.370 nan 0.000 0.460 259 G N 1.112 109.707 108.800 -0.341 0.000 2.459 259 G HA2 -0.298 3.666 3.960 0.006 0.000 0.217 259 G HA3 -0.298 3.666 3.960 0.006 0.000 0.217 259 G C 1.722 176.360 174.900 -0.437 0.000 1.183 259 G CA 0.585 45.161 45.100 -0.873 0.000 0.776 259 G HN 0.234 nan 8.290 nan 0.000 0.552 260 R N 0.183 120.538 120.500 -0.242 0.000 2.081 260 R HA -0.032 4.311 4.340 0.006 0.000 0.235 260 R C 2.934 179.089 176.300 -0.242 0.000 1.131 260 R CA 1.349 57.354 56.100 -0.159 0.000 0.960 260 R CB -0.513 29.751 30.300 -0.061 0.000 0.856 260 R HN 0.432 nan 8.270 nan 0.000 0.436 261 S N 1.097 116.685 115.700 -0.186 0.000 2.356 261 S HA -0.131 4.343 4.470 0.006 0.000 0.223 261 S C 1.945 176.407 174.600 -0.229 0.000 1.032 261 S CA 1.018 59.130 58.200 -0.145 0.000 1.005 261 S CB -0.171 63.076 63.200 0.079 0.000 0.867 261 S HN 0.226 nan 8.310 nan 0.000 0.449 262 L N 1.541 122.483 121.223 -0.468 0.000 1.989 262 L HA 0.051 4.395 4.340 0.006 0.000 0.211 262 L C 2.252 178.954 176.870 -0.280 0.000 1.071 262 L CA 2.019 56.474 54.840 -0.641 0.000 0.749 262 L CB -1.194 40.321 42.059 -0.907 0.000 0.890 262 L HN 0.491 nan 8.230 nan 0.000 0.431 263 L N -0.467 120.648 121.223 -0.180 0.000 2.079 263 L HA -0.194 4.149 4.340 0.006 0.000 0.210 263 L C 2.612 179.416 176.870 -0.110 0.000 1.081 263 L CA 2.218 57.020 54.840 -0.065 0.000 0.752 263 L CB -0.824 41.156 42.059 -0.131 0.000 0.896 263 L HN 0.562 nan 8.230 nan 0.000 0.433 264 S N -1.607 113.879 115.700 -0.357 0.000 2.423 264 S HA -0.200 4.273 4.470 0.006 0.000 0.231 264 S C 1.832 176.069 174.600 -0.604 0.000 1.014 264 S CA 1.069 58.903 58.200 -0.609 0.000 0.965 264 S CB -0.589 61.983 63.200 -1.047 0.000 0.785 264 S HN 0.662 nan 8.310 nan 0.000 0.495 265 Q N 0.335 119.815 119.800 -0.533 0.000 2.245 265 Q HA 0.207 4.550 4.340 0.006 0.000 0.201 265 Q C 2.042 177.825 176.000 -0.362 0.000 0.955 265 Q CA 0.869 56.269 55.803 -0.671 0.000 0.870 265 Q CB -0.303 28.309 28.738 -0.209 0.000 0.945 265 Q HN 0.601 nan 8.270 nan 0.000 0.461 266 M N 0.014 119.496 119.600 -0.196 0.000 2.419 266 M HA -0.039 4.444 4.480 0.006 0.000 0.264 266 M C 1.108 177.360 176.300 -0.079 0.000 1.082 266 M CA 0.983 56.246 55.300 -0.062 0.000 1.119 266 M CB 0.309 32.900 32.600 -0.015 0.000 1.398 266 M HN 0.128 nan 8.290 nan 0.000 0.453 267 L N -0.907 120.200 121.223 -0.194 0.000 2.728 267 L HA 0.159 4.503 4.340 0.006 0.000 0.235 267 L C -0.073 176.815 176.870 0.029 0.000 1.197 267 L CA -0.377 54.319 54.840 -0.241 0.000 0.992 267 L CB -0.970 40.869 42.059 -0.366 0.000 1.263 267 L HN 0.215 nan 8.230 nan 0.000 0.484 268 H N -1.399 117.720 119.070 0.081 0.000 2.928 268 H HA -0.061 4.498 4.556 0.006 0.000 0.338 268 H C 0.525 175.880 175.328 0.044 0.000 1.047 268 H CA -0.105 55.973 56.048 0.050 0.000 1.435 268 H CB 0.953 30.730 29.762 0.026 0.000 1.428 268 H HN 0.035 nan 8.280 nan 0.000 0.590 269 Y N 0.684 121.070 120.300 0.144 0.000 2.145 269 Y HA -0.188 4.365 4.550 0.006 0.000 0.286 269 Y C 1.391 176.702 175.900 -0.981 0.000 1.145 269 Y CA 1.336 59.283 58.100 -0.255 0.000 1.148 269 Y CB -0.041 38.406 38.460 -0.023 0.000 0.981 269 Y HN 0.644 nan 8.280 nan 0.000 0.507 270 D N 0.569 120.626 120.400 -0.571 0.000 2.358 270 D HA 0.033 4.676 4.640 0.006 0.000 0.258 270 D C -1.976 174.111 176.300 -0.355 0.000 1.223 270 D CA -1.965 51.562 54.000 -0.787 0.000 0.886 270 D CB 1.283 41.933 40.800 -0.250 0.000 1.120 270 D HN 0.033 nan 8.370 nan 0.000 0.482 271 P HA -0.076 nan 4.420 nan 0.000 0.220 271 P C 0.709 178.023 177.300 0.023 0.000 1.148 271 P CA 0.939 64.006 63.100 -0.054 0.000 0.803 271 P CB 0.290 32.011 31.700 0.035 0.000 0.782 272 N N -1.005 117.709 118.700 0.024 0.000 2.309 272 N HA -0.108 4.636 4.740 0.006 0.000 0.182 272 N C 1.374 176.909 175.510 0.041 0.000 1.018 272 N CA 0.914 53.992 53.050 0.046 0.000 0.876 272 N CB -0.103 38.418 38.487 0.057 0.000 0.972 272 N HN -0.053 nan 8.380 nan 0.000 0.434 273 K N 0.207 120.617 120.400 0.018 0.000 2.334 273 K HA 0.164 4.487 4.320 0.006 0.000 0.195 273 K C 0.159 176.852 176.600 0.154 0.000 1.045 273 K CA -0.038 56.266 56.287 0.027 0.000 1.004 273 K CB 0.173 32.612 32.500 -0.102 0.000 0.837 273 K HN 0.056 nan 8.250 nan 0.000 0.510 274 R N 1.093 121.701 120.500 0.180 0.000 2.619 274 R HA -0.011 4.333 4.340 0.006 0.000 0.268 274 R C 0.095 176.508 176.300 0.189 0.000 0.990 274 R CA 0.079 56.319 56.100 0.234 0.000 1.092 274 R CB 0.059 30.466 30.300 0.178 0.000 0.935 274 R HN 0.138 nan 8.270 nan 0.000 0.415 275 I N 2.816 123.484 120.570 0.163 0.000 2.754 275 I HA -0.047 4.127 4.170 0.006 0.000 0.285 275 I C 0.314 176.516 176.117 0.141 0.000 1.166 275 I CA 0.402 61.789 61.300 0.146 0.000 1.417 275 I CB 0.789 38.866 38.000 0.128 0.000 1.382 275 I HN 0.829 nan 8.210 nan 0.000 0.588 276 S N 5.636 121.417 115.700 0.135 0.000 2.645 276 S HA 0.432 4.906 4.470 0.006 0.000 0.266 276 S C 1.054 175.746 174.600 0.154 0.000 1.258 276 S CA -0.198 58.089 58.200 0.145 0.000 0.990 276 S CB 1.553 64.826 63.200 0.120 0.000 0.967 276 S HN 0.823 nan 8.310 nan 0.000 0.556 277 A N 1.580 124.507 122.820 0.178 0.000 1.902 277 A HA -0.089 4.235 4.320 0.006 0.000 0.217 277 A C 2.178 179.804 177.584 0.070 0.000 1.181 277 A CA 1.368 53.474 52.037 0.114 0.000 0.623 277 A CB -0.830 18.216 19.000 0.077 0.000 0.818 277 A HN 0.881 nan 8.150 nan 0.000 0.443 278 K N -0.127 120.318 120.400 0.076 0.000 2.026 278 K HA -0.085 4.238 4.320 0.006 0.000 0.208 278 K C 2.290 178.942 176.600 0.087 0.000 1.048 278 K CA 1.301 57.621 56.287 0.056 0.000 0.929 278 K CB -0.506 32.025 32.500 0.052 0.000 0.713 278 K HN 0.417 nan 8.250 nan 0.000 0.439 279 A N 1.864 124.750 122.820 0.110 0.000 1.930 279 A HA -0.040 4.283 4.320 0.006 0.000 0.217 279 A C 2.467 180.168 177.584 0.194 0.000 1.175 279 A CA 1.676 53.795 52.037 0.137 0.000 0.627 279 A CB -0.588 18.490 19.000 0.130 0.000 0.815 279 A HN 0.342 nan 8.150 nan 0.000 0.443 280 A N -0.144 122.794 122.820 0.197 0.000 1.933 280 A HA -0.054 4.269 4.320 0.006 0.000 0.218 280 A C 2.060 179.870 177.584 0.378 0.000 1.175 280 A CA 1.446 53.652 52.037 0.281 0.000 0.628 280 A CB -0.589 18.547 19.000 0.226 0.000 0.814 280 A HN 0.484 nan 8.150 nan 0.000 0.444 281 L N -1.086 120.253 121.223 0.194 0.000 2.265 281 L HA -0.132 4.212 4.340 0.006 0.000 0.215 281 L C 2.616 179.697 176.870 0.352 0.000 1.117 281 L CA 0.803 55.729 54.840 0.144 0.000 0.782 281 L CB -0.273 41.734 42.059 -0.086 0.000 0.914 281 L HN 0.431 nan 8.230 nan 0.000 0.441 282 A N -2.346 120.652 122.820 0.297 0.000 2.275 282 A HA -0.028 4.295 4.320 0.006 0.000 0.212 282 A C 0.925 178.690 177.584 0.302 0.000 1.201 282 A CA -0.179 52.015 52.037 0.261 0.000 0.843 282 A CB -0.567 18.529 19.000 0.160 0.000 0.873 282 A HN 0.296 nan 8.150 nan 0.000 0.492 283 H N 0.696 119.956 119.070 0.316 0.000 2.871 283 H HA 0.060 4.619 4.556 0.006 0.000 0.355 283 H C -1.643 173.800 175.328 0.192 0.000 1.092 283 H CA -0.846 55.338 56.048 0.228 0.000 1.420 283 H CB 1.077 30.968 29.762 0.215 0.000 1.400 283 H HN 0.021 nan 8.280 nan 0.000 0.604 284 P HA -0.189 nan 4.420 nan 0.000 0.218 284 P C 1.394 178.798 177.300 0.172 0.000 1.146 284 P CA 0.838 63.941 63.100 0.005 0.000 0.813 284 P CB -0.172 31.460 31.700 -0.114 0.000 0.778 285 F N -0.289 119.777 119.950 0.193 0.000 2.154 285 F HA -0.162 4.369 4.527 0.005 0.000 0.301 285 F C 1.444 177.019 175.800 -0.375 0.000 1.087 285 F CA 1.274 59.174 58.000 -0.166 0.000 1.274 285 F CB -0.847 37.831 39.000 -0.536 0.000 1.009 285 F HN -0.168 nan 8.300 nan 0.000 0.485 286 F N -0.096 119.909 119.950 0.092 0.000 2.731 286 F HA 0.098 4.629 4.527 0.005 0.000 0.304 286 F C 2.082 177.754 175.800 -0.213 0.000 1.133 286 F CA 0.099 57.990 58.000 -0.181 0.000 1.380 286 F CB -1.003 37.942 39.000 -0.092 0.000 1.079 286 F HN -0.005 nan 8.300 nan 0.000 0.550 287 Q N 1.286 121.076 119.800 -0.017 0.000 2.124 287 Q HA -0.188 4.155 4.340 0.006 0.000 0.202 287 Q C 1.042 176.992 176.000 -0.083 0.000 0.977 287 Q CA 1.902 57.689 55.803 -0.028 0.000 0.850 287 Q CB -0.156 28.574 28.738 -0.013 0.000 0.901 287 Q HN 0.411 nan 8.270 nan 0.000 0.429 288 D N -1.149 119.174 120.400 -0.129 0.000 2.615 288 D HA 0.067 4.711 4.640 0.006 0.000 0.236 288 D C -0.272 175.923 176.300 -0.174 0.000 1.233 288 D CA -0.348 53.574 54.000 -0.130 0.000 0.829 288 D CB -0.280 40.452 40.800 -0.112 0.000 1.024 288 D HN 0.073 nan 8.370 nan 0.000 0.490 289 V N 1.175 120.955 119.914 -0.224 0.000 2.715 289 V HA 0.451 4.575 4.120 0.006 0.000 0.299 289 V C 0.389 176.349 176.094 -0.222 0.000 1.054 289 V CA 0.704 62.841 62.300 -0.272 0.000 1.077 289 V CB 0.904 32.450 31.823 -0.462 0.000 0.972 289 V HN 0.625 nan 8.190 nan 0.000 0.484 290 T N 3.174 117.630 114.554 -0.164 0.000 2.626 290 T HA 0.504 4.858 4.350 0.006 0.000 0.279 290 T C -0.576 174.078 174.700 -0.077 0.000 0.983 290 T CA -0.806 61.230 62.100 -0.107 0.000 1.059 290 T CB 1.600 70.416 68.868 -0.086 0.000 1.396 290 T HN 0.667 nan 8.240 nan 0.000 0.519 291 K N 1.876 122.247 120.400 -0.049 0.000 2.752 291 K HA 0.430 4.754 4.320 0.006 0.000 0.199 291 K C -2.763 173.817 176.600 -0.034 0.000 1.069 291 K CA -1.506 54.764 56.287 -0.028 0.000 1.033 291 K CB 0.614 33.116 32.500 0.004 0.000 1.229 291 K HN 0.431 nan 8.250 nan 0.000 0.572 292 P HA 0.053 nan 4.420 nan 0.000 0.274 292 P C -0.711 176.569 177.300 -0.034 0.000 1.246 292 P CA -0.714 62.360 63.100 -0.044 0.000 0.795 292 P CB 0.772 32.439 31.700 -0.056 0.000 1.006 293 V N -1.937 117.972 119.914 -0.007 0.000 2.483 293 V HA 0.642 4.765 4.120 0.006 0.000 0.295 293 V C -2.346 173.770 176.094 0.037 0.000 1.035 293 V CA -2.245 60.060 62.300 0.009 0.000 0.896 293 V CB 0.875 32.706 31.823 0.014 0.000 0.986 293 V HN 0.459 nan 8.190 nan 0.000 0.447 294 P HA 0.225 nan 4.420 nan 0.000 0.274 294 P C -0.527 176.879 177.300 0.176 0.000 1.237 294 P CA -0.016 63.158 63.100 0.124 0.000 0.793 294 P CB 0.341 31.997 31.700 -0.073 0.000 0.977 295 H N 2.484 121.670 119.070 0.194 0.000 3.089 295 H HA 0.316 4.875 4.556 0.006 0.000 0.262 295 H C -1.085 174.364 175.328 0.202 0.000 1.160 295 H CA -0.246 55.893 56.048 0.152 0.000 1.482 295 H CB -0.563 29.276 29.762 0.129 0.000 1.511 295 H HN 0.262 nan 8.280 nan 0.000 0.483 296 L N 4.582 125.834 121.223 0.049 0.000 2.349 296 L HA 0.429 4.772 4.340 0.006 0.000 0.278 296 L C 0.318 177.191 176.870 0.006 0.000 0.996 296 L CA -0.587 54.247 54.840 -0.010 0.000 0.825 296 L CB 2.313 44.346 42.059 -0.044 0.000 1.243 296 L HN 0.516 nan 8.230 nan 0.000 0.412 297 R N 4.172 124.678 120.500 0.011 0.000 2.275 297 R HA 0.573 4.917 4.340 0.006 0.000 0.326 297 R C -0.750 175.566 176.300 0.027 0.000 0.973 297 R CA -0.457 55.659 56.100 0.026 0.000 0.854 297 R CB 0.902 31.229 30.300 0.045 0.000 1.156 297 R HN 0.585 nan 8.270 nan 0.000 0.487 298 L N 0.000 121.231 121.223 0.013 0.000 2.949 298 L HA 0.000 4.343 4.340 0.006 0.000 0.249 298 L CA 0.000 54.861 54.840 0.036 0.000 0.813 298 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502