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 3fz1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGXXXXXXX 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.241 55.300 -0.099 0.000 0.988 1 M CB 0.000 32.392 32.600 -0.347 0.000 1.302 2 E N 0.176 120.354 120.200 -0.037 0.000 2.265 2 E HA -0.094 4.257 4.350 0.001 0.000 0.196 2 E C 0.595 177.145 176.600 -0.083 0.000 0.996 2 E CA 1.488 57.859 56.400 -0.049 0.000 0.832 2 E CB -0.667 29.003 29.700 -0.050 0.000 0.756 2 E HN 0.611 nan 8.360 nan 0.000 0.491 3 N N -0.198 118.424 118.700 -0.130 0.000 2.521 3 N HA 0.075 4.816 4.740 0.001 0.000 0.188 3 N C -0.739 174.414 175.510 -0.595 0.000 1.146 3 N CA 0.367 53.210 53.050 -0.345 0.000 0.893 3 N CB -0.038 38.182 38.487 -0.445 0.000 0.975 3 N HN 0.047 nan 8.380 nan 0.000 0.451 4 F N 0.073 119.960 119.950 -0.106 0.000 2.540 4 F HA 0.345 4.873 4.527 0.001 0.000 0.317 4 F C 0.005 175.743 175.800 -0.103 0.000 1.104 4 F CA -1.108 56.831 58.000 -0.102 0.000 0.913 4 F CB 1.790 40.718 39.000 -0.120 0.000 1.170 4 F HN -0.203 nan 8.300 nan 0.000 0.450 5 Q N 4.169 124.025 119.800 0.094 0.000 2.348 5 Q HA 0.344 4.685 4.340 0.001 0.000 0.265 5 Q C -1.093 174.918 176.000 0.018 0.000 0.998 5 Q CA -0.822 54.993 55.803 0.020 0.000 0.831 5 Q CB 1.176 29.909 28.738 -0.009 0.000 1.251 5 Q HN 0.607 nan 8.270 nan 0.000 0.456 6 K N 2.402 122.781 120.400 -0.036 0.000 2.401 6 K HA 0.077 4.397 4.320 0.001 0.000 0.278 6 K C 0.296 176.897 176.600 0.002 0.000 1.018 6 K CA -0.215 56.041 56.287 -0.051 0.000 0.981 6 K CB 1.315 33.687 32.500 -0.214 0.000 0.933 6 K HN 0.477 nan 8.250 nan 0.000 0.477 7 V N 2.038 121.975 119.914 0.039 0.000 2.690 7 V HA -0.025 4.096 4.120 0.001 0.000 0.240 7 V C 0.113 176.251 176.094 0.074 0.000 1.078 7 V CA 0.889 63.206 62.300 0.029 0.000 1.102 7 V CB -0.048 31.764 31.823 -0.019 0.000 0.800 7 V HN 0.972 nan 8.190 nan 0.000 0.479 8 E N -0.467 119.816 120.200 0.138 0.000 2.388 8 E HA 0.290 4.641 4.350 0.001 0.000 0.281 8 E C -1.050 175.670 176.600 0.199 0.000 1.046 8 E CA -0.857 55.639 56.400 0.160 0.000 0.825 8 E CB 1.506 31.258 29.700 0.087 0.000 1.243 8 E HN 0.071 nan 8.360 nan 0.000 0.438 9 K N 2.857 123.320 120.400 0.105 0.000 2.349 9 K HA 0.213 4.534 4.320 0.001 0.000 0.289 9 K C 0.676 177.216 176.600 -0.099 0.000 1.064 9 K CA -0.216 55.961 56.287 -0.185 0.000 0.947 9 K CB 0.310 32.669 32.500 -0.236 0.000 1.007 9 K HN 0.659 nan 8.250 nan 0.000 0.478 10 I N 0.624 121.133 120.570 -0.103 0.000 4.018 10 I HA 0.411 4.582 4.170 0.001 0.000 0.337 10 I C 0.396 176.475 176.117 -0.062 0.000 1.327 10 I CA -0.550 60.736 61.300 -0.024 0.000 1.100 10 I CB 0.666 38.711 38.000 0.075 0.000 1.025 10 I HN 0.612 nan 8.210 nan 0.000 0.396 11 G N 1.109 109.835 108.800 -0.124 0.000 2.355 11 G HA2 0.268 4.229 3.960 0.001 0.000 0.296 11 G HA3 0.268 4.229 3.960 0.001 0.000 0.296 11 G C -1.805 173.014 174.900 -0.135 0.000 1.507 11 G CA -0.719 44.316 45.100 -0.108 0.000 0.823 11 G HN 0.202 nan 8.290 nan 0.000 0.569 12 E N 0.541 120.679 120.200 -0.103 0.000 2.173 12 E HA 0.476 4.826 4.350 0.001 0.000 0.249 12 E C 0.953 177.498 176.600 -0.091 0.000 0.923 12 E CA -0.482 55.859 56.400 -0.097 0.000 0.754 12 E CB 1.510 31.161 29.700 -0.081 0.000 1.177 12 E HN 0.752 nan 8.360 nan 0.000 0.430 13 G N 0.901 109.654 108.800 -0.077 0.000 2.661 13 G HA2 -0.113 3.848 3.960 0.001 0.000 0.272 13 G HA3 -0.113 3.848 3.960 0.001 0.000 0.272 13 G C 1.211 176.032 174.900 -0.132 0.000 1.296 13 G CA 0.328 45.383 45.100 -0.075 0.000 0.998 13 G HN 0.510 nan 8.290 nan 0.000 0.553 14 T N -3.299 111.121 114.554 -0.223 0.000 2.942 14 T HA -0.050 4.300 4.350 0.001 0.000 0.265 14 T C 1.783 176.225 174.700 -0.430 0.000 1.062 14 T CA 1.474 63.339 62.100 -0.392 0.000 1.139 14 T CB -0.306 68.207 68.868 -0.592 0.000 0.883 14 T HN 0.479 nan 8.240 nan 0.000 0.468 15 Y N 1.263 121.520 120.300 -0.070 0.000 2.503 15 Y HA 0.525 5.076 4.550 0.002 0.000 0.278 15 Y C 1.739 177.547 175.900 -0.153 0.000 1.111 15 Y CA -0.041 57.980 58.100 -0.131 0.000 1.270 15 Y CB 0.513 38.863 38.460 -0.183 0.000 1.063 15 Y HN 0.577 nan 8.280 nan 0.000 0.548 16 G N -0.749 108.057 108.800 0.009 0.000 2.435 16 G HA2 0.342 4.302 3.960 0.001 0.000 0.296 16 G HA3 0.342 4.302 3.960 0.001 0.000 0.296 16 G C -1.982 172.905 174.900 -0.023 0.000 1.240 16 G CA -0.502 44.585 45.100 -0.021 0.000 0.872 16 G HN -0.154 nan 8.290 nan 0.000 0.480 17 V N -0.353 119.559 119.914 -0.004 0.000 2.612 17 V HA 0.756 4.877 4.120 0.001 0.000 0.301 17 V C -0.491 175.575 176.094 -0.047 0.000 1.046 17 V CA -0.561 61.700 62.300 -0.065 0.000 0.946 17 V CB 1.598 33.367 31.823 -0.089 0.000 1.003 17 V HN 0.726 nan 8.190 nan 0.000 0.459 18 V N 6.652 126.462 119.914 -0.174 0.000 2.495 18 V HA 0.541 4.662 4.120 0.001 0.000 0.298 18 V C -1.157 174.799 176.094 -0.231 0.000 1.031 18 V CA -0.592 61.669 62.300 -0.066 0.000 0.871 18 V CB 1.465 33.278 31.823 -0.016 0.000 0.988 18 V HN 0.839 nan 8.190 nan 0.000 0.432 19 Y N 2.059 122.401 120.300 0.070 0.000 2.485 19 Y HA 0.491 5.041 4.550 -0.000 0.000 0.345 19 Y C 0.298 176.239 175.900 0.068 0.000 0.998 19 Y CA -0.920 57.215 58.100 0.058 0.000 1.059 19 Y CB 1.777 40.259 38.460 0.036 0.000 1.234 19 Y HN 0.494 nan 8.280 nan 0.000 0.461 20 K N 2.024 122.544 120.400 0.200 0.000 2.322 20 K HA 0.722 5.043 4.320 0.001 0.000 0.283 20 K C -0.987 175.638 176.600 0.041 0.000 1.042 20 K CA -0.066 56.248 56.287 0.045 0.000 0.958 20 K CB 0.332 32.766 32.500 -0.110 0.000 0.984 20 K HN 0.829 nan 8.250 nan 0.000 0.473 21 A N 4.093 126.914 122.820 0.002 0.000 2.566 21 A HA 0.524 4.844 4.320 0.001 0.000 0.292 21 A C -1.438 176.182 177.584 0.061 0.000 1.112 21 A CA -0.913 51.154 52.037 0.050 0.000 0.707 21 A CB 1.487 20.541 19.000 0.090 0.000 1.302 21 A HN 0.829 nan 8.150 nan 0.000 0.409 22 R N 1.342 121.895 120.500 0.088 0.000 2.445 22 R HA 0.322 4.663 4.340 0.001 0.000 0.308 22 R C -1.040 175.300 176.300 0.066 0.000 0.961 22 R CA -0.652 55.484 56.100 0.060 0.000 0.862 22 R CB 0.977 31.272 30.300 -0.009 0.000 1.144 22 R HN 0.788 nan 8.270 nan 0.000 0.447 23 N N 3.495 122.198 118.700 0.006 0.000 2.442 23 N HA 0.014 4.755 4.740 0.001 0.000 0.265 23 N C 0.137 175.495 175.510 -0.254 0.000 1.138 23 N CA 0.311 53.183 53.050 -0.297 0.000 0.956 23 N CB 1.191 39.560 38.487 -0.196 0.000 1.067 23 N HN 0.627 nan 8.380 nan 0.000 0.474 24 K N 2.362 122.564 120.400 -0.330 0.000 2.148 24 K HA -0.140 4.181 4.320 0.001 0.000 0.204 24 K C 1.340 177.839 176.600 -0.168 0.000 1.050 24 K CA 0.762 56.927 56.287 -0.203 0.000 0.942 24 K CB 0.115 32.499 32.500 -0.193 0.000 0.724 24 K HN 0.387 nan 8.250 nan 0.000 0.446 25 L N 1.082 122.183 121.223 -0.205 0.000 1.984 25 L HA -0.134 4.207 4.340 0.001 0.000 0.207 25 L C 2.373 179.181 176.870 -0.103 0.000 1.111 25 L CA 2.300 57.057 54.840 -0.138 0.000 0.770 25 L CB -1.285 40.692 42.059 -0.136 0.000 0.900 25 L HN 0.272 nan 8.230 nan 0.000 0.441 26 T N -2.324 112.170 114.554 -0.100 0.000 2.918 26 T HA -0.006 4.345 4.350 0.001 0.000 0.271 26 T C 1.534 176.210 174.700 -0.040 0.000 1.104 26 T CA 1.158 63.226 62.100 -0.054 0.000 1.114 26 T CB -0.998 67.852 68.868 -0.031 0.000 0.855 26 T HN 0.949 nan 8.240 nan 0.000 0.518 27 G N 0.826 109.593 108.800 -0.055 0.000 2.179 27 G HA2 -0.297 3.663 3.960 0.001 0.000 0.260 27 G HA3 -0.297 3.663 3.960 0.001 0.000 0.260 27 G C -0.144 174.746 174.900 -0.016 0.000 0.977 27 G CA 0.306 45.384 45.100 -0.037 0.000 0.641 27 G HN 0.823 nan 8.290 nan 0.000 0.533 28 E N 0.089 120.286 120.200 -0.004 0.000 2.384 28 E HA 0.410 4.761 4.350 0.001 0.000 0.266 28 E C 0.267 176.889 176.600 0.038 0.000 1.012 28 E CA -0.348 56.070 56.400 0.031 0.000 0.901 28 E CB 0.762 30.497 29.700 0.059 0.000 0.967 28 E HN 0.108 nan 8.360 nan 0.000 0.435 29 V N 5.639 125.566 119.914 0.021 0.000 2.439 29 V HA 0.326 4.447 4.120 0.001 0.000 0.282 29 V C 0.045 176.146 176.094 0.012 0.000 1.039 29 V CA -0.244 62.029 62.300 -0.045 0.000 0.913 29 V CB 1.078 32.803 31.823 -0.164 0.000 0.983 29 V HN 0.541 nan 8.190 nan 0.000 0.460 30 V N 2.448 122.376 119.914 0.024 0.000 3.160 30 V HA 1.007 5.128 4.120 0.001 0.000 0.310 30 V C -0.286 175.915 176.094 0.179 0.000 1.181 30 V CA -1.037 61.353 62.300 0.149 0.000 1.047 30 V CB 2.083 34.006 31.823 0.168 0.000 1.068 30 V HN 0.992 nan 8.190 nan 0.000 0.441 31 A N 2.229 125.230 122.820 0.301 0.000 2.249 31 A HA 0.799 5.120 4.320 0.001 0.000 0.314 31 A C -0.848 176.882 177.584 0.243 0.000 1.290 31 A CA -0.414 51.813 52.037 0.316 0.000 0.893 31 A CB 0.612 19.815 19.000 0.339 0.000 1.165 31 A HN 1.359 nan 8.150 nan 0.000 0.530 32 L N 2.557 123.883 121.223 0.171 0.000 2.272 32 L HA 0.521 4.861 4.340 0.001 0.000 0.289 32 L C 0.038 177.035 176.870 0.211 0.000 1.032 32 L CA -0.082 54.817 54.840 0.098 0.000 0.810 32 L CB 1.132 43.164 42.059 -0.045 0.000 1.205 32 L HN 0.628 nan 8.230 nan 0.000 0.422 33 K N 5.090 125.625 120.400 0.225 0.000 2.339 33 K HA 0.327 4.648 4.320 0.001 0.000 0.264 33 K C -0.837 175.864 176.600 0.169 0.000 0.986 33 K CA -0.658 55.762 56.287 0.222 0.000 0.866 33 K CB 0.866 33.543 32.500 0.294 0.000 1.103 33 K HN 0.608 nan 8.250 nan 0.000 0.441 34 K N 6.824 127.317 120.400 0.154 0.000 2.264 34 K HA 0.213 4.534 4.320 0.001 0.000 0.277 34 K C -0.522 176.024 176.600 -0.090 0.000 1.067 34 K CA -0.606 55.707 56.287 0.043 0.000 0.900 34 K CB 0.546 33.152 32.500 0.177 0.000 1.124 34 K HN 0.527 nan 8.250 nan 0.000 0.469 35 I N 4.524 124.951 120.570 -0.237 0.000 2.297 35 I HA 0.222 4.393 4.170 0.001 0.000 0.291 35 I C 1.023 176.973 176.117 -0.278 0.000 1.033 35 I CA -0.082 61.044 61.300 -0.290 0.000 1.253 35 I CB 0.418 38.130 38.000 -0.480 0.000 1.396 35 I HN 0.715 nan 8.210 nan 0.000 0.476 45 P HA 0.197 nan 4.420 nan 0.000 0.266 45 P C 1.078 178.358 177.300 -0.033 0.000 1.195 45 P CA 0.282 63.379 63.100 -0.006 0.000 0.768 45 P CB 0.803 32.508 31.700 0.008 0.000 0.838 46 S N 0.509 116.197 115.700 -0.020 0.000 2.382 46 S HA -0.190 4.281 4.470 0.001 0.000 0.228 46 S C 1.935 176.509 174.600 -0.043 0.000 1.027 46 S CA 1.678 59.862 58.200 -0.026 0.000 0.991 46 S CB -1.246 61.951 63.200 -0.006 0.000 0.823 46 S HN 0.569 nan 8.310 nan 0.000 0.469 47 T N 1.604 116.134 114.554 -0.040 0.000 2.759 47 T HA -0.036 4.314 4.350 0.001 0.000 0.269 47 T C 1.853 176.495 174.700 -0.096 0.000 1.042 47 T CA 1.697 63.764 62.100 -0.055 0.000 1.140 47 T CB -0.919 67.923 68.868 -0.043 0.000 0.864 47 T HN 0.629 nan 8.240 nan 0.000 0.455 48 A N 1.906 124.667 122.820 -0.099 0.000 1.832 48 A HA 0.048 4.368 4.320 0.001 0.000 0.214 48 A C 2.273 179.760 177.584 -0.162 0.000 1.200 48 A CA 1.415 53.350 52.037 -0.170 0.000 0.610 48 A CB -0.839 18.139 19.000 -0.036 0.000 0.842 48 A HN 0.506 nan 8.150 nan 0.000 0.444 49 I N 0.141 120.641 120.570 -0.116 0.000 2.181 49 I HA -0.300 3.871 4.170 0.001 0.000 0.247 49 I C 2.576 178.644 176.117 -0.083 0.000 1.081 49 I CA 1.894 63.130 61.300 -0.106 0.000 1.340 49 I CB -1.206 36.729 38.000 -0.108 0.000 1.036 49 I HN 0.403 nan 8.210 nan 0.000 0.417 50 R N 0.011 120.465 120.500 -0.077 0.000 2.093 50 R HA -0.142 4.199 4.340 0.001 0.000 0.224 50 R C 2.127 178.383 176.300 -0.074 0.000 1.101 50 R CA 0.886 56.950 56.100 -0.060 0.000 0.979 50 R CB -0.238 30.035 30.300 -0.045 0.000 0.877 50 R HN 0.253 nan 8.270 nan 0.000 0.441 51 E N 1.269 121.405 120.200 -0.107 0.000 2.150 51 E HA -0.118 4.233 4.350 0.001 0.000 0.193 51 E C 1.732 178.257 176.600 -0.124 0.000 0.985 51 E CA 1.003 57.331 56.400 -0.120 0.000 0.814 51 E CB 0.027 29.625 29.700 -0.171 0.000 0.752 51 E HN 0.117 nan 8.360 nan 0.000 0.466 52 I N 0.326 120.807 120.570 -0.148 0.000 2.286 52 I HA -0.155 4.016 4.170 0.001 0.000 0.245 52 I C 2.051 178.132 176.117 -0.061 0.000 1.104 52 I CA 1.050 62.282 61.300 -0.114 0.000 1.397 52 I CB -1.069 36.869 38.000 -0.104 0.000 1.072 52 I HN 0.078 nan 8.210 nan 0.000 0.417 53 S N 1.061 116.729 115.700 -0.054 0.000 2.442 53 S HA -0.059 4.412 4.470 0.001 0.000 0.236 53 S C 2.048 176.628 174.600 -0.032 0.000 1.007 53 S CA 0.878 59.058 58.200 -0.035 0.000 0.965 53 S CB -0.217 62.967 63.200 -0.027 0.000 0.773 53 S HN 0.380 nan 8.310 nan 0.000 0.504 54 L N 0.652 121.851 121.223 -0.040 0.000 2.156 54 L HA 0.027 4.368 4.340 0.001 0.000 0.208 54 L C 2.027 178.879 176.870 -0.029 0.000 1.095 54 L CA 0.815 55.632 54.840 -0.038 0.000 0.770 54 L CB -0.461 41.573 42.059 -0.041 0.000 0.914 54 L HN 0.308 nan 8.230 nan 0.000 0.439 55 L N -0.367 120.846 121.223 -0.016 0.000 2.217 55 L HA -0.150 4.190 4.340 0.001 0.000 0.211 55 L C 2.443 179.327 176.870 0.023 0.000 1.107 55 L CA 0.969 55.821 54.840 0.019 0.000 0.783 55 L CB -0.424 41.664 42.059 0.048 0.000 0.919 55 L HN 0.232 nan 8.230 nan 0.000 0.442 56 K N 0.341 120.741 120.400 -0.001 0.000 2.281 56 K HA -0.181 4.140 4.320 0.001 0.000 0.203 56 K C 1.501 178.103 176.600 0.003 0.000 1.046 56 K CA 1.186 57.471 56.287 -0.004 0.000 0.938 56 K CB 0.056 32.545 32.500 -0.019 0.000 0.737 56 K HN 0.455 nan 8.250 nan 0.000 0.458 57 E N 0.138 120.335 120.200 -0.006 0.000 2.452 57 E HA -0.023 4.327 4.350 0.001 0.000 0.197 57 E C -0.051 176.550 176.600 0.001 0.000 1.022 57 E CA -0.150 56.243 56.400 -0.012 0.000 0.890 57 E CB 0.315 29.994 29.700 -0.035 0.000 0.918 57 E HN 0.010 nan 8.360 nan 0.000 0.496 58 L N 2.613 123.846 121.223 0.016 0.000 2.384 58 L HA 0.144 4.484 4.340 0.001 0.000 0.258 58 L C -1.046 175.923 176.870 0.164 0.000 1.266 58 L CA 0.311 55.209 54.840 0.096 0.000 1.162 58 L CB -0.655 41.431 42.059 0.043 0.000 1.375 58 L HN -0.111 nan 8.230 nan 0.000 0.420 59 N N 2.234 121.015 118.700 0.135 0.000 2.419 59 N HA 0.496 5.237 4.740 0.001 0.000 0.277 59 N C -1.163 174.218 175.510 -0.215 0.000 1.006 59 N CA -0.595 52.454 53.050 -0.001 0.000 0.923 59 N CB 0.858 39.339 38.487 -0.010 0.000 1.140 59 N HN 0.510 nan 8.380 nan 0.000 0.488 60 H N 1.156 119.999 119.070 -0.378 0.000 3.079 60 H HA 0.254 4.811 4.556 0.001 0.000 0.356 60 H C -2.287 172.866 175.328 -0.291 0.000 1.221 60 H CA -1.581 54.131 56.048 -0.560 0.000 1.185 60 H CB 1.874 31.070 29.762 -0.943 0.000 1.882 60 H HN 0.299 nan 8.280 nan 0.000 0.543 61 P HA -0.053 nan 4.420 nan 0.000 0.221 61 P C -0.225 177.033 177.300 -0.070 0.000 1.145 61 P CA 1.295 64.224 63.100 -0.284 0.000 0.795 61 P CB 0.200 31.681 31.700 -0.364 0.000 0.775 62 N N -1.185 117.614 118.700 0.165 0.000 2.273 62 N HA 0.127 4.867 4.740 0.001 0.000 0.231 62 N C -0.461 175.091 175.510 0.069 0.000 1.134 62 N CA -0.056 53.070 53.050 0.125 0.000 0.856 62 N CB 0.337 38.900 38.487 0.126 0.000 1.068 62 N HN 0.022 nan 8.380 nan 0.000 0.510 63 I N 1.360 121.964 120.570 0.056 0.000 2.418 63 I HA 0.238 4.408 4.170 0.001 0.000 0.287 63 I C 0.089 176.240 176.117 0.057 0.000 1.008 63 I CA -0.965 60.353 61.300 0.030 0.000 1.104 63 I CB 1.649 39.619 38.000 -0.049 0.000 1.264 63 I HN -0.238 nan 8.210 nan 0.000 0.438 64 V N 6.444 126.407 119.914 0.081 0.000 2.509 64 V HA -0.052 4.069 4.120 0.001 0.000 0.297 64 V C 0.999 177.211 176.094 0.197 0.000 1.014 64 V CA -0.073 62.284 62.300 0.095 0.000 1.127 64 V CB 0.011 31.850 31.823 0.027 0.000 0.925 64 V HN 0.666 nan 8.190 nan 0.000 0.480 65 K N 4.731 125.234 120.400 0.171 0.000 2.416 65 K HA 0.140 4.461 4.320 0.001 0.000 0.283 65 K C -0.392 176.357 176.600 0.248 0.000 1.037 65 K CA -0.723 55.663 56.287 0.166 0.000 0.995 65 K CB 0.482 33.038 32.500 0.093 0.000 0.938 65 K HN 0.500 nan 8.250 nan 0.000 0.475 66 L N 7.171 128.497 121.223 0.172 0.000 2.342 66 L HA 0.093 4.433 4.340 0.001 0.000 0.285 66 L C 0.536 177.357 176.870 -0.082 0.000 1.095 66 L CA 0.419 55.206 54.840 -0.087 0.000 0.843 66 L CB 0.331 42.320 42.059 -0.116 0.000 1.201 66 L HN 0.804 nan 8.230 nan 0.000 0.445 67 L N 3.033 124.199 121.223 -0.095 0.000 2.131 67 L HA 0.194 4.535 4.340 0.001 0.000 0.206 67 L C 0.180 177.029 176.870 -0.034 0.000 1.087 67 L CA 0.576 55.402 54.840 -0.023 0.000 0.767 67 L CB -0.137 41.939 42.059 0.029 0.000 0.917 67 L HN 0.592 nan 8.230 nan 0.000 0.441 68 D N -1.844 118.503 120.400 -0.089 0.000 2.648 68 D HA 0.346 4.987 4.640 0.001 0.000 0.244 68 D C -1.421 174.829 176.300 -0.084 0.000 1.244 68 D CA -0.185 53.788 54.000 -0.044 0.000 0.772 68 D CB 3.526 44.347 40.800 0.035 0.000 1.379 68 D HN -0.404 nan 8.370 nan 0.000 0.428 69 V N 2.350 122.249 119.914 -0.025 0.000 2.380 69 V HA 0.437 4.558 4.120 0.001 0.000 0.286 69 V C -0.117 176.020 176.094 0.072 0.000 1.015 69 V CA -0.522 61.776 62.300 -0.003 0.000 0.834 69 V CB 1.267 33.084 31.823 -0.010 0.000 1.009 69 V HN 0.358 nan 8.190 nan 0.000 0.428 70 I N 4.535 125.182 120.570 0.127 0.000 2.330 70 I HA 0.399 4.569 4.170 0.001 0.000 0.289 70 I C 0.040 176.340 176.117 0.305 0.000 1.001 70 I CA -0.305 61.114 61.300 0.197 0.000 1.193 70 I CB 0.940 39.048 38.000 0.182 0.000 1.345 70 I HN 0.635 nan 8.210 nan 0.000 0.461 71 H N 6.536 125.679 119.070 0.122 0.000 2.623 71 H HA 0.478 5.034 4.556 0.001 0.000 0.299 71 H C -1.063 174.328 175.328 0.105 0.000 1.052 71 H CA -0.437 55.668 56.048 0.094 0.000 1.231 71 H CB 0.883 30.676 29.762 0.052 0.000 1.389 71 H HN 0.707 nan 8.280 nan 0.000 0.469 72 T N 1.611 116.225 114.554 0.099 0.000 2.993 72 T HA 0.170 4.521 4.350 0.001 0.000 0.312 72 T C -0.344 174.381 174.700 0.042 0.000 1.115 72 T CA -1.032 61.067 62.100 -0.001 0.000 1.027 72 T CB 1.716 70.640 68.868 0.093 0.000 1.116 72 T HN 0.765 nan 8.240 nan 0.000 0.464 73 E N 2.123 122.305 120.200 -0.029 0.000 2.252 73 E HA -0.249 4.102 4.350 0.001 0.000 0.218 73 E C 0.028 176.642 176.600 0.023 0.000 1.253 73 E CA 0.309 56.715 56.400 0.009 0.000 0.705 73 E CB -1.458 28.270 29.700 0.047 0.000 1.172 73 E HN 0.809 nan 8.360 nan 0.000 0.369 74 N N -0.546 118.171 118.700 0.027 0.000 2.708 74 N HA -0.189 4.552 4.740 0.001 0.000 0.251 74 N C -0.670 174.847 175.510 0.012 0.000 1.123 74 N CA 1.807 54.888 53.050 0.051 0.000 0.739 74 N CB -0.361 38.141 38.487 0.025 0.000 1.113 74 N HN 0.453 nan 8.380 nan 0.000 0.561 75 K N 0.191 120.591 120.400 -0.000 0.000 2.371 75 K HA 0.505 4.825 4.320 0.001 0.000 0.251 75 K C -0.686 175.788 176.600 -0.210 0.000 0.934 75 K CA -0.779 55.389 56.287 -0.197 0.000 0.798 75 K CB 2.265 34.555 32.500 -0.349 0.000 1.204 75 K HN -0.042 nan 8.250 nan 0.000 0.427 76 L N 3.226 124.244 121.223 -0.342 0.000 2.313 76 L HA 0.455 4.795 4.340 0.001 0.000 0.283 76 L C -1.729 174.895 176.870 -0.411 0.000 1.013 76 L CA -0.311 54.394 54.840 -0.226 0.000 0.816 76 L CB 0.577 42.546 42.059 -0.150 0.000 1.236 76 L HN 0.471 nan 8.230 nan 0.000 0.419 77 Y N 5.213 125.514 120.300 0.002 0.000 2.364 77 Y HA 0.615 5.165 4.550 0.000 0.000 0.340 77 Y C -0.483 175.375 175.900 -0.070 0.000 0.975 77 Y CA -0.798 57.278 58.100 -0.040 0.000 1.089 77 Y CB 1.617 40.031 38.460 -0.077 0.000 1.192 77 Y HN 0.367 nan 8.280 nan 0.000 0.454 78 L N 4.310 125.566 121.223 0.055 0.000 2.313 78 L HA 0.633 4.973 4.340 0.001 0.000 0.283 78 L C -0.954 175.786 176.870 -0.216 0.000 1.013 78 L CA -1.128 53.636 54.840 -0.126 0.000 0.816 78 L CB 1.533 43.553 42.059 -0.065 0.000 1.236 78 L HN 0.352 nan 8.230 nan 0.000 0.419 79 V N 3.724 123.427 119.914 -0.352 0.000 2.334 79 V HA 0.426 4.547 4.120 0.001 0.000 0.281 79 V C -0.325 175.594 176.094 -0.292 0.000 1.016 79 V CA -0.321 61.832 62.300 -0.244 0.000 0.832 79 V CB 1.091 32.806 31.823 -0.180 0.000 0.999 79 V HN 0.408 nan 8.190 nan 0.000 0.439 80 F N 1.525 121.507 119.950 0.053 0.000 2.523 80 F HA 0.445 4.972 4.527 0.001 0.000 0.329 80 F C 0.781 176.638 175.800 0.095 0.000 1.061 80 F CA -0.821 57.222 58.000 0.073 0.000 0.967 80 F CB 1.217 40.261 39.000 0.072 0.000 1.218 80 F HN 0.508 nan 8.300 nan 0.000 0.480 81 E N 1.601 121.983 120.200 0.304 0.000 2.481 81 E HA -0.062 4.289 4.350 0.001 0.000 0.263 81 E C -1.402 175.339 176.600 0.236 0.000 0.992 81 E CA -0.092 56.441 56.400 0.223 0.000 0.938 81 E CB 0.476 30.272 29.700 0.160 0.000 0.933 81 E HN 0.463 nan 8.360 nan 0.000 0.453 82 F N 4.965 124.952 119.950 0.062 0.000 2.408 82 F HA 0.414 4.940 4.527 -0.000 0.000 0.344 82 F C -1.303 174.478 175.800 -0.032 0.000 1.112 82 F CA -0.680 57.319 58.000 -0.002 0.000 1.096 82 F CB 0.604 39.579 39.000 -0.041 0.000 1.129 82 F HN 0.362 nan 8.300 nan 0.000 0.486 83 L N 5.488 126.256 121.223 -0.759 0.000 2.341 83 L HA 0.356 4.696 4.340 0.001 0.000 0.267 83 L C 0.264 176.569 176.870 -0.943 0.000 1.009 83 L CA -0.509 53.996 54.840 -0.558 0.000 0.819 83 L CB 1.829 43.729 42.059 -0.266 0.000 1.323 83 L HN 0.612 nan 8.230 nan 0.000 0.425 84 H N -0.717 118.097 119.070 -0.426 0.000 2.535 84 H HA 0.187 4.743 4.556 0.001 0.000 0.273 84 H C -0.080 175.136 175.328 -0.186 0.000 0.983 84 H CA 0.397 56.292 56.048 -0.254 0.000 1.238 84 H CB 0.415 30.170 29.762 -0.012 0.000 1.412 84 H HN 0.513 nan 8.280 nan 0.000 0.562 85 Q N 0.855 120.592 119.800 -0.105 0.000 2.391 85 Q HA 0.233 4.573 4.340 0.001 0.000 0.279 85 Q C -1.845 174.088 176.000 -0.111 0.000 1.028 85 Q CA -1.033 54.726 55.803 -0.072 0.000 0.836 85 Q CB 1.922 30.648 28.738 -0.019 0.000 1.414 85 Q HN 0.206 nan 8.270 nan 0.000 0.397 86 D N 1.773 122.129 120.400 -0.073 0.000 2.326 86 D HA 0.165 4.806 4.640 0.001 0.000 0.248 86 D C 0.436 176.728 176.300 -0.014 0.000 1.001 86 D CA -0.761 53.192 54.000 -0.080 0.000 0.961 86 D CB 1.017 41.765 40.800 -0.086 0.000 1.183 86 D HN 0.534 nan 8.370 nan 0.000 0.502 87 L N 0.589 121.792 121.223 -0.034 0.000 2.131 87 L HA -0.053 4.287 4.340 0.001 0.000 0.210 87 L C 2.031 178.966 176.870 0.109 0.000 1.092 87 L CA 1.826 56.701 54.840 0.058 0.000 0.759 87 L CB -0.838 41.214 42.059 -0.011 0.000 0.903 87 L HN 0.599 nan 8.230 nan 0.000 0.435 88 K N 0.068 120.493 120.400 0.040 0.000 2.009 88 K HA -0.197 4.123 4.320 0.001 0.000 0.210 88 K C 2.012 178.650 176.600 0.063 0.000 1.049 88 K CA 1.857 58.170 56.287 0.044 0.000 0.929 88 K CB -0.162 32.342 32.500 0.006 0.000 0.714 88 K HN 0.299 nan 8.250 nan 0.000 0.440 89 K N -0.629 119.810 120.400 0.066 0.000 2.097 89 K HA -0.144 4.177 4.320 0.001 0.000 0.206 89 K C 2.232 178.907 176.600 0.126 0.000 1.049 89 K CA 1.543 57.875 56.287 0.075 0.000 0.933 89 K CB -0.331 32.208 32.500 0.065 0.000 0.717 89 K HN 0.226 nan 8.250 nan 0.000 0.442 90 F N 1.631 121.587 119.950 0.009 0.000 2.146 90 F HA -0.140 4.387 4.527 0.000 0.000 0.298 90 F C 2.335 178.164 175.800 0.049 0.000 1.096 90 F CA 1.126 59.145 58.000 0.031 0.000 1.275 90 F CB 0.027 39.062 39.000 0.059 0.000 1.008 90 F HN -0.093 nan 8.300 nan 0.000 0.480 91 M N 0.031 119.634 119.600 0.005 0.000 2.132 91 M HA -0.217 4.263 4.480 0.001 0.000 0.263 91 M C 1.697 177.950 176.300 -0.079 0.000 1.065 91 M CA 1.632 56.886 55.300 -0.076 0.000 1.122 91 M CB -0.581 32.042 32.600 0.038 0.000 1.365 91 M HN 0.078 nan 8.290 nan 0.000 0.411 92 D N 0.724 121.111 120.400 -0.021 0.000 2.104 92 D HA -0.119 4.522 4.640 0.001 0.000 0.194 92 D C 1.884 178.156 176.300 -0.045 0.000 0.994 92 D CA 1.706 55.697 54.000 -0.016 0.000 0.830 92 D CB -0.228 40.580 40.800 0.012 0.000 0.959 92 D HN 0.338 nan 8.370 nan 0.000 0.452 93 A N 0.089 122.873 122.820 -0.061 0.000 2.121 93 A HA -0.051 4.269 4.320 0.001 0.000 0.218 93 A C 2.052 179.556 177.584 -0.134 0.000 1.154 93 A CA 1.098 53.093 52.037 -0.070 0.000 0.679 93 A CB -0.022 18.960 19.000 -0.030 0.000 0.795 93 A HN 0.114 nan 8.150 nan 0.000 0.458 94 S N -0.736 114.820 115.700 -0.240 0.000 2.572 94 S HA 0.404 4.874 4.470 0.001 0.000 0.228 94 S C 1.702 176.215 174.600 -0.145 0.000 0.963 94 S CA 0.284 58.328 58.200 -0.260 0.000 0.939 94 S CB 0.327 63.223 63.200 -0.507 0.000 0.804 94 S HN 0.704 nan 8.310 nan 0.000 0.480 95 A N 1.409 124.170 122.820 -0.099 0.000 1.972 95 A HA -0.035 4.286 4.320 0.001 0.000 0.219 95 A C 1.817 179.372 177.584 -0.049 0.000 1.169 95 A CA 1.256 53.256 52.037 -0.063 0.000 0.635 95 A CB -0.366 18.610 19.000 -0.040 0.000 0.810 95 A HN 0.414 nan 8.150 nan 0.000 0.446 96 L N -1.529 119.668 121.223 -0.043 0.000 2.179 96 L HA 0.023 4.364 4.340 0.001 0.000 0.208 96 L C 2.438 179.290 176.870 -0.030 0.000 1.096 96 L CA 2.314 57.136 54.840 -0.030 0.000 0.779 96 L CB -0.731 41.316 42.059 -0.020 0.000 0.922 96 L HN 0.438 nan 8.230 nan 0.000 0.443 97 T N -1.818 112.714 114.554 -0.036 0.000 2.975 97 T HA 0.464 4.815 4.350 0.001 0.000 0.257 97 T C 0.610 175.288 174.700 -0.036 0.000 1.003 97 T CA 0.500 62.581 62.100 -0.030 0.000 0.932 97 T CB -0.093 68.762 68.868 -0.022 0.000 1.087 97 T HN 0.450 nan 8.240 nan 0.000 0.512 98 G N 1.540 110.307 108.800 -0.055 0.000 2.716 98 G HA2 -0.134 3.827 3.960 0.001 0.000 0.686 98 G HA3 -0.134 3.827 3.960 0.001 0.000 0.686 98 G C -0.559 174.305 174.900 -0.061 0.000 1.337 98 G CA -0.549 44.518 45.100 -0.056 0.000 0.829 98 G HN 0.542 nan 8.290 nan 0.000 0.599 99 I N 2.637 123.172 120.570 -0.059 0.000 2.598 99 I HA 0.149 4.319 4.170 0.001 0.000 0.284 99 I C -1.443 174.689 176.117 0.025 0.000 1.140 99 I CA -1.315 59.975 61.300 -0.018 0.000 1.420 99 I CB 0.591 38.627 38.000 0.059 0.000 1.387 99 I HN 0.250 nan 8.210 nan 0.000 0.553 100 P HA -0.063 nan 4.420 nan 0.000 0.266 100 P C 0.582 177.901 177.300 0.032 0.000 1.195 100 P CA -0.291 62.822 63.100 0.022 0.000 0.768 100 P CB 0.647 32.357 31.700 0.016 0.000 0.838 101 L N 6.435 127.683 121.223 0.041 0.000 2.043 101 L HA -0.109 4.232 4.340 0.001 0.000 0.212 101 L C -0.991 175.900 176.870 0.035 0.000 1.075 101 L CA 2.527 57.412 54.840 0.075 0.000 0.752 101 L CB -2.021 40.086 42.059 0.081 0.000 0.891 101 L HN 0.373 nan 8.230 nan 0.000 0.432 102 P HA -0.154 nan 4.420 nan 0.000 0.218 102 P C 1.875 179.133 177.300 -0.070 0.000 1.149 102 P CA 1.117 64.185 63.100 -0.054 0.000 0.817 102 P CB -0.081 31.586 31.700 -0.055 0.000 0.785 103 L N -1.018 120.153 121.223 -0.087 0.000 2.179 103 L HA -0.010 4.331 4.340 0.001 0.000 0.208 103 L C 2.105 178.829 176.870 -0.243 0.000 1.096 103 L CA 1.420 56.120 54.840 -0.234 0.000 0.779 103 L CB -1.044 40.872 42.059 -0.238 0.000 0.922 103 L HN -0.148 nan 8.230 nan 0.000 0.443 104 I N -0.356 120.206 120.570 -0.013 0.000 2.163 104 I HA -0.343 3.828 4.170 0.001 0.000 0.243 104 I C 2.537 178.776 176.117 0.202 0.000 1.085 104 I CA 1.653 63.048 61.300 0.159 0.000 1.347 104 I CB -0.415 37.744 38.000 0.264 0.000 1.044 104 I HN 0.294 nan 8.210 nan 0.000 0.408 105 K N 0.555 121.048 120.400 0.155 0.000 2.057 105 K HA -0.216 4.104 4.320 0.001 0.000 0.207 105 K C 2.390 179.123 176.600 0.221 0.000 1.049 105 K CA 1.812 58.200 56.287 0.168 0.000 0.931 105 K CB -0.123 32.300 32.500 -0.128 0.000 0.714 105 K HN 0.132 nan 8.250 nan 0.000 0.440 106 S N -0.484 115.267 115.700 0.086 0.000 2.359 106 S HA -0.176 4.295 4.470 0.001 0.000 0.224 106 S C 1.933 176.690 174.600 0.262 0.000 1.035 106 S CA 1.164 59.431 58.200 0.112 0.000 1.018 106 S CB -0.388 62.803 63.200 -0.015 0.000 0.876 106 S HN 0.379 nan 8.310 nan 0.000 0.448 107 Y N 1.144 121.514 120.300 0.116 0.000 2.145 107 Y HA -0.008 4.543 4.550 0.001 0.000 0.286 107 Y C 2.360 178.305 175.900 0.076 0.000 1.145 107 Y CA 0.629 58.779 58.100 0.084 0.000 1.148 107 Y CB -1.391 37.124 38.460 0.092 0.000 0.981 107 Y HN 0.291 nan 8.280 nan 0.000 0.507 108 L N -0.526 120.864 121.223 0.277 0.000 1.990 108 L HA -0.253 4.088 4.340 0.001 0.000 0.213 108 L C 2.335 179.268 176.870 0.105 0.000 1.072 108 L CA 1.647 56.581 54.840 0.157 0.000 0.755 108 L CB -1.305 40.807 42.059 0.088 0.000 0.889 108 L HN 0.185 nan 8.230 nan 0.000 0.432 109 F N -0.043 119.863 119.950 -0.074 0.000 2.091 109 F HA -0.332 4.195 4.527 0.001 0.000 0.299 109 F C 2.534 178.199 175.800 -0.224 0.000 1.103 109 F CA 2.076 59.809 58.000 -0.445 0.000 1.228 109 F CB -0.124 38.614 39.000 -0.437 0.000 0.984 109 F HN 0.232 nan 8.300 nan 0.000 0.477 110 Q N 0.101 119.882 119.800 -0.032 0.000 2.124 110 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 110 Q C 2.276 178.204 176.000 -0.121 0.000 0.977 110 Q CA 1.766 57.522 55.803 -0.079 0.000 0.850 110 Q CB -0.229 28.547 28.738 0.062 0.000 0.901 110 Q HN 0.506 nan 8.270 nan 0.000 0.429 111 L N 0.066 121.240 121.223 -0.082 0.000 2.109 111 L HA -0.153 4.188 4.340 0.001 0.000 0.207 111 L C 2.226 179.021 176.870 -0.125 0.000 1.086 111 L CA 0.662 55.455 54.840 -0.078 0.000 0.760 111 L CB -0.315 41.720 42.059 -0.041 0.000 0.910 111 L HN 0.244 nan 8.230 nan 0.000 0.437 112 L N -0.604 120.516 121.223 -0.172 0.000 2.079 112 L HA -0.258 4.083 4.340 0.001 0.000 0.210 112 L C 2.741 179.450 176.870 -0.269 0.000 1.081 112 L CA 1.343 56.062 54.840 -0.202 0.000 0.752 112 L CB -0.462 41.458 42.059 -0.232 0.000 0.896 112 L HN 0.357 nan 8.230 nan 0.000 0.433 113 Q N -0.455 119.129 119.800 -0.361 0.000 2.020 113 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 113 Q C 2.328 178.128 176.000 -0.332 0.000 0.982 113 Q CA 1.586 57.208 55.803 -0.303 0.000 0.838 113 Q CB -0.508 28.076 28.738 -0.255 0.000 0.899 113 Q HN 0.621 nan 8.270 nan 0.000 0.423 114 G N 1.116 109.709 108.800 -0.344 0.000 2.476 114 G HA2 -0.254 3.706 3.960 0.001 0.000 0.218 114 G HA3 -0.254 3.706 3.960 0.001 0.000 0.218 114 G C 1.424 176.122 174.900 -0.337 0.000 1.164 114 G CA 0.760 45.574 45.100 -0.477 0.000 0.768 114 G HN 0.170 nan 8.290 nan 0.000 0.560 115 L N 0.550 121.629 121.223 -0.239 0.000 2.027 115 L HA -0.040 4.300 4.340 0.001 0.000 0.206 115 L C 3.464 180.078 176.870 -0.428 0.000 1.074 115 L CA 0.962 55.586 54.840 -0.361 0.000 0.745 115 L CB -0.572 41.287 42.059 -0.334 0.000 0.898 115 L HN 0.317 nan 8.230 nan 0.000 0.433 116 A N 0.089 122.769 122.820 -0.233 0.000 1.917 116 A HA -0.304 4.017 4.320 0.001 0.000 0.219 116 A C 2.191 179.718 177.584 -0.095 0.000 1.182 116 A CA 1.901 53.870 52.037 -0.114 0.000 0.633 116 A CB -0.922 18.029 19.000 -0.082 0.000 0.819 116 A HN 0.418 nan 8.150 nan 0.000 0.448 117 F N 0.270 120.048 119.950 -0.287 0.000 2.051 117 F HA -0.254 4.273 4.527 0.001 0.000 0.296 117 F C 2.596 178.315 175.800 -0.135 0.000 1.122 117 F CA 1.989 59.849 58.000 -0.235 0.000 1.201 117 F CB -0.637 38.121 39.000 -0.402 0.000 0.978 117 F HN 0.310 nan 8.300 nan 0.000 0.472 118 C N 0.374 119.582 119.300 -0.153 0.000 2.393 118 C HA -0.249 4.212 4.460 0.001 0.000 0.276 118 C C 2.664 177.676 174.990 0.036 0.000 1.215 118 C CA 1.764 60.700 59.018 -0.137 0.000 1.743 118 C CB -1.844 25.780 27.740 -0.192 0.000 2.044 118 C HN 0.569 nan 8.230 nan 0.000 0.464 119 H N 0.694 119.763 119.070 -0.003 0.000 2.387 119 H HA -0.142 4.414 4.556 0.001 0.000 0.299 119 H C 2.487 177.762 175.328 -0.088 0.000 1.090 119 H CA 1.484 57.537 56.048 0.008 0.000 1.332 119 H CB -0.134 29.653 29.762 0.041 0.000 1.386 119 H HN 0.624 nan 8.280 nan 0.000 0.516 120 S N 0.546 116.192 115.700 -0.090 0.000 2.419 120 S HA -0.197 4.274 4.470 0.001 0.000 0.235 120 S C 1.226 175.595 174.600 -0.384 0.000 1.019 120 S CA 1.328 59.368 58.200 -0.267 0.000 0.982 120 S CB -0.414 62.541 63.200 -0.409 0.000 0.789 120 S HN 0.574 nan 8.310 nan 0.000 0.490 121 H N 1.135 120.088 119.070 -0.195 0.000 2.519 121 H HA 0.423 4.979 4.556 0.001 0.000 0.289 121 H C 0.122 175.409 175.328 -0.068 0.000 1.040 121 H CA -0.384 55.559 56.048 -0.174 0.000 1.165 121 H CB 0.227 29.812 29.762 -0.295 0.000 1.462 121 H HN 0.059 nan 8.280 nan 0.000 0.555 122 R N -0.622 119.913 120.500 0.058 0.000 3.641 122 R HA -0.129 4.211 4.340 0.001 0.000 0.286 122 R C -1.066 175.299 176.300 0.108 0.000 1.153 122 R CA 0.231 56.372 56.100 0.068 0.000 0.775 122 R CB -2.894 27.429 30.300 0.039 0.000 1.215 122 R HN 0.159 nan 8.270 nan 0.000 0.474 123 V N 2.181 122.198 119.914 0.172 0.000 2.417 123 V HA 0.501 4.622 4.120 0.001 0.000 0.291 123 V C 0.859 177.197 176.094 0.407 0.000 1.024 123 V CA -0.723 61.716 62.300 0.232 0.000 0.861 123 V CB 2.109 34.058 31.823 0.211 0.000 0.985 123 V HN 0.142 nan 8.190 nan 0.000 0.436 124 L N 2.866 124.291 121.223 0.336 0.000 2.334 124 L HA 0.567 4.908 4.340 0.001 0.000 0.272 124 L C 1.093 178.086 176.870 0.204 0.000 1.020 124 L CA -0.775 54.287 54.840 0.371 0.000 0.812 124 L CB 1.293 43.499 42.059 0.245 0.000 1.264 124 L HN 0.663 nan 8.230 nan 0.000 0.439 125 H N 1.180 120.170 119.070 -0.133 0.000 2.317 125 H HA 0.002 4.558 4.556 0.001 0.000 0.304 125 H C 1.762 176.965 175.328 -0.208 0.000 1.067 125 H CA 1.669 57.328 56.048 -0.649 0.000 1.352 125 H CB 0.422 29.559 29.762 -1.043 0.000 1.398 125 H HN 0.696 nan 8.280 nan 0.000 0.510 126 R N -0.445 120.139 120.500 0.140 0.000 3.606 126 R HA -0.196 4.144 4.340 0.001 0.000 0.439 126 R C -0.807 175.579 176.300 0.143 0.000 0.585 126 R CA 1.722 57.906 56.100 0.140 0.000 1.521 126 R CB -1.855 28.535 30.300 0.150 0.000 2.112 126 R HN 0.546 nan 8.270 nan 0.000 0.375 127 D N 0.541 121.128 120.400 0.312 0.000 2.992 127 D HA 0.313 4.954 4.640 0.001 0.000 0.372 127 D C -0.238 176.088 176.300 0.044 0.000 1.374 127 D CA -0.236 53.878 54.000 0.190 0.000 0.769 127 D CB 0.123 41.005 40.800 0.137 0.000 1.215 127 D HN 0.216 nan 8.370 nan 0.000 0.473 128 L N 1.764 122.876 121.223 -0.186 0.000 2.490 128 L HA 0.206 4.547 4.340 0.001 0.000 0.274 128 L C 0.589 177.263 176.870 -0.327 0.000 1.201 128 L CA 0.665 55.246 54.840 -0.431 0.000 0.869 128 L CB 0.369 42.221 42.059 -0.345 0.000 1.123 128 L HN 0.196 nan 8.230 nan 0.000 0.484 129 K N 2.067 122.207 120.400 -0.434 0.000 2.642 129 K HA 0.334 4.655 4.320 0.001 0.000 0.290 129 K C -2.879 173.452 176.600 -0.449 0.000 1.006 129 K CA -1.430 54.453 56.287 -0.674 0.000 0.869 129 K CB 1.238 33.473 32.500 -0.441 0.000 1.499 129 K HN -0.056 nan 8.250 nan 0.000 0.403 130 P HA -0.168 nan 4.420 nan 0.000 0.216 130 P C 0.890 178.101 177.300 -0.148 0.000 1.150 130 P CA 1.387 64.365 63.100 -0.202 0.000 0.837 130 P CB 0.180 31.826 31.700 -0.091 0.000 0.786 131 Q N -1.378 118.336 119.800 -0.144 0.000 2.364 131 Q HA -0.087 4.254 4.340 0.001 0.000 0.207 131 Q C 0.843 176.770 176.000 -0.122 0.000 0.970 131 Q CA 0.799 56.535 55.803 -0.113 0.000 0.888 131 Q CB -0.432 28.244 28.738 -0.104 0.000 0.951 131 Q HN 0.321 nan 8.270 nan 0.000 0.469 132 N N -0.075 118.538 118.700 -0.145 0.000 2.270 132 N HA 0.136 4.877 4.740 0.001 0.000 0.198 132 N C -0.613 174.815 175.510 -0.137 0.000 1.117 132 N CA 0.323 53.299 53.050 -0.124 0.000 0.845 132 N CB 0.551 38.974 38.487 -0.108 0.000 0.980 132 N HN 0.128 nan 8.380 nan 0.000 0.486 133 L N 1.283 122.413 121.223 -0.155 0.000 2.343 133 L HA 0.481 4.822 4.340 0.001 0.000 0.278 133 L C -0.587 176.177 176.870 -0.177 0.000 0.996 133 L CA -0.474 54.268 54.840 -0.164 0.000 0.831 133 L CB 1.668 43.617 42.059 -0.184 0.000 1.232 133 L HN -0.247 nan 8.230 nan 0.000 0.413 134 L N 4.986 126.104 121.223 -0.176 0.000 2.325 134 L HA 0.675 5.016 4.340 0.001 0.000 0.278 134 L C -0.162 176.574 176.870 -0.222 0.000 1.023 134 L CA -0.768 53.958 54.840 -0.190 0.000 0.811 134 L CB 2.009 43.960 42.059 -0.181 0.000 1.249 134 L HN 0.549 nan 8.230 nan 0.000 0.431 135 I N -0.416 120.017 120.570 -0.228 0.000 2.846 135 I HA 0.677 4.847 4.170 0.001 0.000 0.307 135 I C -0.994 175.032 176.117 -0.151 0.000 1.053 135 I CA -0.697 60.456 61.300 -0.246 0.000 1.050 135 I CB 2.209 39.996 38.000 -0.355 0.000 1.239 135 I HN 0.645 nan 8.210 nan 0.000 0.439 136 N N 0.453 119.090 118.700 -0.105 0.000 2.701 136 N HA 0.350 5.091 4.740 0.001 0.000 0.290 136 N C 0.455 175.932 175.510 -0.054 0.000 1.338 136 N CA -0.156 52.862 53.050 -0.053 0.000 0.799 136 N CB 0.724 39.202 38.487 -0.015 0.000 1.491 136 N HN 0.736 nan 8.380 nan 0.000 0.540 137 T N -3.250 111.279 114.554 -0.042 0.000 3.035 137 T HA -0.012 4.339 4.350 0.001 0.000 0.268 137 T C 0.587 175.278 174.700 -0.014 0.000 1.109 137 T CA 0.822 62.900 62.100 -0.037 0.000 1.119 137 T CB -0.302 68.542 68.868 -0.040 0.000 0.900 137 T HN 0.540 nan 8.240 nan 0.000 0.503 138 E N 1.248 121.445 120.200 -0.006 0.000 2.502 138 E HA 0.193 4.544 4.350 0.001 0.000 0.194 138 E C 1.674 178.286 176.600 0.019 0.000 1.062 138 E CA 0.536 56.939 56.400 0.005 0.000 0.867 138 E CB -0.249 29.454 29.700 0.006 0.000 0.888 138 E HN 0.748 nan 8.360 nan 0.000 0.510 139 G N 1.224 110.044 108.800 0.033 0.000 2.141 139 G HA2 -0.277 3.683 3.960 0.001 0.000 0.242 139 G HA3 -0.277 3.683 3.960 0.001 0.000 0.242 139 G C 0.437 175.432 174.900 0.159 0.000 0.982 139 G CA 0.177 45.330 45.100 0.087 0.000 0.662 139 G HN 0.528 nan 8.290 nan 0.000 0.527 140 A N -0.489 122.378 122.820 0.079 0.000 2.302 140 A HA 0.850 5.171 4.320 0.001 0.000 0.285 140 A C 0.041 177.604 177.584 -0.035 0.000 1.105 140 A CA 0.140 52.204 52.037 0.046 0.000 0.816 140 A CB 1.006 20.006 19.000 -0.000 0.000 1.067 140 A HN 1.446 nan 8.150 nan 0.000 0.489 141 I N 0.218 120.731 120.570 -0.094 0.000 2.582 141 I HA 0.537 4.708 4.170 0.001 0.000 0.292 141 I C -0.953 175.080 176.117 -0.141 0.000 1.066 141 I CA -0.547 60.592 61.300 -0.269 0.000 1.053 141 I CB 1.806 39.457 38.000 -0.582 0.000 1.241 141 I HN 0.706 nan 8.210 nan 0.000 0.421 142 K N 7.064 127.383 120.400 -0.134 0.000 2.426 142 K HA 0.531 4.852 4.320 0.001 0.000 0.251 142 K C -1.530 175.049 176.600 -0.034 0.000 0.941 142 K CA -0.848 55.405 56.287 -0.058 0.000 0.808 142 K CB 2.564 35.042 32.500 -0.037 0.000 1.265 142 K HN 0.474 nan 8.250 nan 0.000 0.432 143 L N 2.177 123.433 121.223 0.055 0.000 2.319 143 L HA 0.379 4.720 4.340 0.001 0.000 0.280 143 L C 0.032 177.024 176.870 0.204 0.000 1.099 143 L CA -0.194 54.748 54.840 0.170 0.000 0.828 143 L CB 1.004 43.345 42.059 0.470 0.000 1.150 143 L HN 0.710 nan 8.230 nan 0.000 0.442 144 A N 1.802 124.703 122.820 0.135 0.000 2.356 144 A HA 0.593 4.914 4.320 0.001 0.000 0.323 144 A C -0.036 177.598 177.584 0.084 0.000 1.119 144 A CA -0.410 51.641 52.037 0.023 0.000 0.790 144 A CB 1.052 19.977 19.000 -0.125 0.000 1.273 144 A HN 0.775 nan 8.150 nan 0.000 0.452 145 D N -1.096 119.230 120.400 -0.122 0.000 2.870 145 D HA -0.167 4.473 4.640 0.001 0.000 0.228 145 D C -0.584 175.636 176.300 -0.133 0.000 1.147 145 D CA 1.211 55.161 54.000 -0.084 0.000 0.757 145 D CB -1.622 39.162 40.800 -0.026 0.000 1.091 145 D HN 0.488 nan 8.370 nan 0.000 0.429 146 F N 0.218 120.114 119.950 -0.091 0.000 2.504 146 F HA 0.386 4.914 4.527 0.001 0.000 0.369 146 F C 1.838 177.576 175.800 -0.103 0.000 1.082 146 F CA 1.519 59.429 58.000 -0.149 0.000 1.216 146 F CB 0.733 39.783 39.000 0.085 0.000 1.108 146 F HN 0.173 nan 8.300 nan 0.000 0.554 147 G N 4.636 113.414 108.800 -0.037 0.000 2.205 147 G HA2 -0.318 3.643 3.960 0.001 0.000 0.261 147 G HA3 -0.318 3.643 3.960 0.001 0.000 0.261 147 G C 0.962 175.829 174.900 -0.055 0.000 0.980 147 G CA 0.370 45.503 45.100 0.054 0.000 0.632 147 G HN 0.645 nan 8.290 nan 0.000 0.533 148 L N 0.103 121.292 121.223 -0.058 0.000 2.362 148 L HA 0.138 4.479 4.340 0.001 0.000 0.219 148 L C 3.117 179.941 176.870 -0.076 0.000 1.134 148 L CA 1.361 56.155 54.840 -0.077 0.000 0.807 148 L CB -0.596 41.540 42.059 0.128 0.000 0.927 148 L HN 0.453 nan 8.230 nan 0.000 0.447 149 A N 0.410 123.252 122.820 0.037 0.000 1.897 149 A HA -0.186 4.135 4.320 0.001 0.000 0.215 149 A C 2.453 180.068 177.584 0.053 0.000 1.181 149 A CA 1.135 53.268 52.037 0.160 0.000 0.620 149 A CB -0.413 18.660 19.000 0.121 0.000 0.821 149 A HN 0.316 nan 8.150 nan 0.000 0.443 150 R N -0.389 120.094 120.500 -0.029 0.000 2.189 150 R HA 0.029 4.370 4.340 0.001 0.000 0.218 150 R C 2.051 178.251 176.300 -0.166 0.000 1.074 150 R CA 1.079 57.143 56.100 -0.061 0.000 0.991 150 R CB -0.259 30.014 30.300 -0.045 0.000 0.883 150 R HN 0.446 nan 8.270 nan 0.000 0.457 151 A N 0.018 122.638 122.820 -0.332 0.000 1.872 151 A HA -0.038 4.282 4.320 0.001 0.000 0.214 151 A C 1.488 178.625 177.584 -0.745 0.000 1.187 151 A CA 0.989 52.623 52.037 -0.671 0.000 0.614 151 A CB -0.254 18.090 19.000 -1.095 0.000 0.826 151 A HN 0.391 nan 8.150 nan 0.000 0.442 152 F N -1.782 118.045 119.950 -0.204 0.000 2.680 152 F HA 0.464 4.993 4.527 0.002 0.000 0.290 152 F C 1.341 177.148 175.800 0.011 0.000 1.114 152 F CA 0.511 58.408 58.000 -0.171 0.000 1.333 152 F CB 0.421 39.165 39.000 -0.426 0.000 1.091 152 F HN 0.534 nan 8.300 nan 0.000 0.606 162 E N 3.056 123.275 120.200 0.032 0.000 2.384 162 E HA 0.252 4.603 4.350 0.001 0.000 0.266 162 E C -0.117 176.457 176.600 -0.044 0.000 1.012 162 E CA -0.109 56.283 56.400 -0.014 0.000 0.901 162 E CB 1.045 30.719 29.700 -0.043 0.000 0.967 162 E HN -0.088 nan 8.360 nan 0.000 0.435 163 V N 4.697 124.583 119.914 -0.046 0.000 2.715 163 V HA -0.007 4.114 4.120 0.001 0.000 0.299 163 V C 0.142 176.182 176.094 -0.090 0.000 1.054 163 V CA -0.401 61.864 62.300 -0.058 0.000 1.077 163 V CB 1.418 33.212 31.823 -0.049 0.000 0.972 163 V HN 0.475 nan 8.190 nan 0.000 0.484 164 V N 4.362 124.225 119.914 -0.085 0.000 2.470 164 V HA 0.084 4.205 4.120 0.001 0.000 0.276 164 V C 0.821 176.849 176.094 -0.110 0.000 1.040 164 V CA 0.120 62.362 62.300 -0.097 0.000 1.008 164 V CB 1.109 32.885 31.823 -0.079 0.000 0.990 164 V HN 1.021 nan 8.190 nan 0.000 0.477 165 T N 5.865 120.323 114.554 -0.159 0.000 2.888 165 T HA 0.250 4.600 4.350 0.001 0.000 0.301 165 T C 0.821 175.462 174.700 -0.098 0.000 1.001 165 T CA -0.026 61.921 62.100 -0.254 0.000 1.147 165 T CB 0.099 68.715 68.868 -0.420 0.000 0.931 165 T HN 0.539 nan 8.240 nan 0.000 0.541 166 L N 4.013 125.213 121.223 -0.037 0.000 2.640 166 L HA 0.214 4.554 4.340 0.001 0.000 0.230 166 L C 1.547 178.535 176.870 0.196 0.000 1.123 166 L CA -0.382 54.511 54.840 0.089 0.000 0.900 166 L CB -0.079 42.030 42.059 0.084 0.000 1.146 166 L HN 0.662 nan 8.230 nan 0.000 0.484 167 W N -0.003 121.212 121.300 -0.143 0.000 2.364 167 W HA -0.168 4.493 4.660 0.001 0.000 0.281 167 W C 1.428 177.688 176.519 -0.432 0.000 1.219 167 W CA 0.604 57.717 57.345 -0.385 0.000 1.220 167 W CB -0.902 28.114 29.460 -0.740 0.000 1.127 167 W HN 0.230 nan 8.180 nan 0.000 0.556 168 Y N -1.070 119.444 120.300 0.356 0.000 2.584 168 Y HA 0.293 4.843 4.550 0.000 0.000 0.254 168 Y C 1.118 177.219 175.900 0.335 0.000 1.177 168 Y CA -0.868 57.434 58.100 0.337 0.000 1.216 168 Y CB -0.460 38.124 38.460 0.207 0.000 1.172 168 Y HN -0.330 nan 8.280 nan 0.000 0.529 169 R N 1.950 122.624 120.500 0.290 0.000 2.347 169 R HA 0.537 4.878 4.340 0.001 0.000 0.304 169 R C 0.237 176.459 176.300 -0.131 0.000 1.072 169 R CA -0.188 55.966 56.100 0.090 0.000 0.980 169 R CB 0.437 30.743 30.300 0.009 0.000 0.986 169 R HN 0.258 nan 8.270 nan 0.000 0.448 170 A N 6.387 128.987 122.820 -0.366 0.000 2.483 170 A HA 0.189 4.510 4.320 0.001 0.000 0.238 170 A C -1.573 175.606 177.584 -0.674 0.000 1.070 170 A CA -1.232 50.219 52.037 -0.976 0.000 0.770 170 A CB 0.139 18.833 19.000 -0.510 0.000 1.008 170 A HN 0.742 nan 8.150 nan 0.000 0.497 171 P HA -0.188 nan 4.420 nan 0.000 0.218 171 P C 1.081 178.455 177.300 0.123 0.000 1.149 171 P CA 1.492 64.476 63.100 -0.194 0.000 0.817 171 P CB 0.035 31.776 31.700 0.067 0.000 0.785 172 E N 0.661 120.970 120.200 0.181 0.000 2.204 172 E HA -0.142 4.209 4.350 0.001 0.000 0.195 172 E C 2.057 178.733 176.600 0.127 0.000 0.990 172 E CA 0.995 57.589 56.400 0.323 0.000 0.821 172 E CB -1.143 28.786 29.700 0.382 0.000 0.750 172 E HN 0.303 nan 8.360 nan 0.000 0.477 173 I N 0.952 121.496 120.570 -0.043 0.000 2.286 173 I HA -0.211 3.959 4.170 0.001 0.000 0.245 173 I C 2.650 178.754 176.117 -0.022 0.000 1.104 173 I CA 0.733 61.980 61.300 -0.087 0.000 1.397 173 I CB -0.243 37.586 38.000 -0.285 0.000 1.072 173 I HN 0.010 nan 8.210 nan 0.000 0.417 174 L N 0.270 121.467 121.223 -0.042 0.000 2.131 174 L HA -0.183 4.158 4.340 0.001 0.000 0.210 174 L C 2.116 179.010 176.870 0.039 0.000 1.092 174 L CA 1.189 56.013 54.840 -0.027 0.000 0.759 174 L CB -0.363 41.648 42.059 -0.079 0.000 0.903 174 L HN 0.281 nan 8.230 nan 0.000 0.435 175 L N -0.382 120.899 121.223 0.097 0.000 2.612 175 L HA 0.150 4.490 4.340 0.001 0.000 0.230 175 L C 1.295 178.233 176.870 0.113 0.000 1.140 175 L CA 0.457 55.385 54.840 0.147 0.000 0.896 175 L CB -0.298 41.863 42.059 0.170 0.000 1.065 175 L HN 0.476 nan 8.230 nan 0.000 0.447 176 G N -0.536 108.318 108.800 0.090 0.000 2.132 176 G HA2 -0.300 3.661 3.960 0.001 0.000 0.234 176 G HA3 -0.300 3.661 3.960 0.001 0.000 0.234 176 G C 0.292 175.247 174.900 0.091 0.000 0.989 176 G CA -0.008 45.139 45.100 0.078 0.000 0.676 176 G HN 0.357 nan 8.290 nan 0.000 0.522 177 C N 1.280 120.659 119.300 0.131 0.000 2.627 177 C HA 0.581 5.042 4.460 0.001 0.000 0.404 177 C C 1.881 176.963 174.990 0.154 0.000 1.340 177 C CA 0.037 59.154 59.018 0.166 0.000 1.758 177 C CB 0.228 28.110 27.740 0.236 0.000 2.501 177 C HN 0.401 nan 8.230 nan 0.000 0.588 178 K N 3.871 124.266 120.400 -0.008 0.000 2.314 178 K HA 0.046 4.367 4.320 0.001 0.000 0.198 178 K C -0.098 176.100 176.600 -0.670 0.000 1.045 178 K CA 1.198 57.276 56.287 -0.348 0.000 0.988 178 K CB 0.052 32.179 32.500 -0.621 0.000 0.783 178 K HN 0.861 nan 8.250 nan 0.000 0.484 179 Y N 1.137 121.412 120.300 -0.043 0.000 2.557 179 Y HA 0.139 4.690 4.550 0.002 0.000 0.352 179 Y C -0.072 175.781 175.900 -0.079 0.000 0.918 179 Y CA -1.619 56.402 58.100 -0.132 0.000 1.232 179 Y CB -0.301 38.128 38.460 -0.052 0.000 1.235 179 Y HN -0.039 nan 8.280 nan 0.000 0.596 180 Y N -0.841 119.520 120.300 0.103 0.000 2.296 180 Y HA 0.605 5.156 4.550 0.001 0.000 0.343 180 Y C 0.608 176.553 175.900 0.075 0.000 1.292 180 Y CA -1.309 56.847 58.100 0.094 0.000 1.490 180 Y CB 0.301 38.801 38.460 0.066 0.000 1.359 180 Y HN 0.147 nan 8.280 nan 0.000 0.599 181 S N -1.271 114.618 115.700 0.315 0.000 2.798 181 S HA 0.291 4.762 4.470 0.001 0.000 0.312 181 S C 0.986 175.657 174.600 0.119 0.000 1.122 181 S CA -0.228 58.065 58.200 0.155 0.000 0.949 181 S CB 0.749 64.005 63.200 0.094 0.000 1.235 181 S HN 0.984 nan 8.310 nan 0.000 0.552 182 T N -1.730 112.787 114.554 -0.062 0.000 2.869 182 T HA -0.094 4.256 4.350 0.001 0.000 0.270 182 T C 1.912 176.525 174.700 -0.146 0.000 1.082 182 T CA 1.301 63.194 62.100 -0.345 0.000 1.123 182 T CB -1.138 67.206 68.868 -0.873 0.000 0.856 182 T HN 0.987 nan 8.240 nan 0.000 0.499 183 A N 1.807 124.629 122.820 0.003 0.000 2.024 183 A HA 0.031 4.351 4.320 0.001 0.000 0.220 183 A C 2.702 180.378 177.584 0.152 0.000 1.164 183 A CA 1.749 53.842 52.037 0.094 0.000 0.643 183 A CB -1.133 17.922 19.000 0.092 0.000 0.806 183 A HN 0.890 nan 8.150 nan 0.000 0.451 184 V N -2.069 117.919 119.914 0.124 0.000 2.490 184 V HA -0.206 3.914 4.120 0.001 0.000 0.250 184 V C 1.655 177.864 176.094 0.192 0.000 1.061 184 V CA 2.383 64.742 62.300 0.099 0.000 1.064 184 V CB -0.779 31.003 31.823 -0.069 0.000 0.670 184 V HN 0.407 nan 8.190 nan 0.000 0.461 185 D N 0.539 121.069 120.400 0.217 0.000 2.183 185 D HA -0.017 4.623 4.640 0.001 0.000 0.203 185 D C 2.227 178.673 176.300 0.243 0.000 0.969 185 D CA 1.250 55.397 54.000 0.244 0.000 0.842 185 D CB -0.062 40.961 40.800 0.372 0.000 0.957 185 D HN 0.416 nan 8.370 nan 0.000 0.484 186 I N 0.549 121.281 120.570 0.270 0.000 2.179 186 I HA -0.217 3.954 4.170 0.001 0.000 0.242 186 I C 2.399 178.650 176.117 0.223 0.000 1.088 186 I CA 0.755 62.189 61.300 0.223 0.000 1.357 186 I CB -1.094 37.032 38.000 0.210 0.000 1.051 186 I HN 0.268 nan 8.210 nan 0.000 0.409 187 W N 2.322 123.678 121.300 0.093 0.000 2.333 187 W HA -0.256 4.404 4.660 0.000 0.000 0.316 187 W C 2.600 179.200 176.519 0.134 0.000 1.215 187 W CA 2.109 59.511 57.345 0.094 0.000 1.278 187 W CB -0.484 29.017 29.460 0.068 0.000 1.154 187 W HN 0.110 nan 8.180 nan 0.000 0.486 188 S N 1.309 117.266 115.700 0.429 0.000 2.370 188 S HA -0.255 4.216 4.470 0.001 0.000 0.226 188 S C 1.715 176.418 174.600 0.171 0.000 1.033 188 S CA 1.714 60.120 58.200 0.343 0.000 1.011 188 S CB -0.942 62.401 63.200 0.239 0.000 0.852 188 S HN 0.267 nan 8.310 nan 0.000 0.457 189 L N 2.052 123.341 121.223 0.110 0.000 2.141 189 L HA 0.098 4.438 4.340 0.001 0.000 0.209 189 L C 2.250 179.179 176.870 0.098 0.000 1.094 189 L CA 1.693 56.576 54.840 0.072 0.000 0.763 189 L CB -1.325 40.769 42.059 0.059 0.000 0.908 189 L HN 0.298 nan 8.230 nan 0.000 0.437 190 G N -1.109 107.721 108.800 0.049 0.000 2.446 190 G HA2 -0.301 3.660 3.960 0.001 0.000 0.217 190 G HA3 -0.301 3.660 3.960 0.001 0.000 0.217 190 G C 1.609 176.484 174.900 -0.042 0.000 1.168 190 G CA 1.097 46.203 45.100 0.009 0.000 0.771 190 G HN 0.522 nan 8.290 nan 0.000 0.551 191 C N 0.259 119.509 119.300 -0.083 0.000 2.429 191 C HA 0.052 4.512 4.460 0.001 0.000 0.277 191 C C 2.857 177.924 174.990 0.128 0.000 1.262 191 C CA 0.502 59.505 59.018 -0.026 0.000 1.733 191 C CB -0.981 26.868 27.740 0.181 0.000 2.010 191 C HN 0.477 nan 8.230 nan 0.000 0.483 192 I N 0.009 120.700 120.570 0.201 0.000 2.315 192 I HA -0.211 3.960 4.170 0.001 0.000 0.248 192 I C 2.363 178.595 176.117 0.192 0.000 1.117 192 I CA 1.603 63.004 61.300 0.168 0.000 1.404 192 I CB -0.535 37.485 38.000 0.034 0.000 1.071 192 I HN 0.379 nan 8.210 nan 0.000 0.419 193 F N 1.778 121.732 119.950 0.007 0.000 2.069 193 F HA -0.337 4.190 4.527 0.001 0.000 0.298 193 F C 2.618 178.391 175.800 -0.044 0.000 1.113 193 F CA 1.404 59.406 58.000 0.002 0.000 1.214 193 F CB -0.037 38.946 39.000 -0.028 0.000 0.978 193 F HN 0.052 nan 8.300 nan 0.000 0.474 194 A N 0.062 122.766 122.820 -0.194 0.000 1.908 194 A HA -0.305 4.016 4.320 0.001 0.000 0.218 194 A C 2.076 179.529 177.584 -0.218 0.000 1.181 194 A CA 2.024 53.835 52.037 -0.377 0.000 0.627 194 A CB -1.106 17.635 19.000 -0.432 0.000 0.818 194 A HN 0.647 nan 8.150 nan 0.000 0.445 195 E N -0.685 119.460 120.200 -0.092 0.000 2.077 195 E HA -0.190 4.160 4.350 0.001 0.000 0.193 195 E C 2.087 178.693 176.600 0.010 0.000 0.989 195 E CA 1.361 57.744 56.400 -0.028 0.000 0.800 195 E CB -0.210 29.545 29.700 0.093 0.000 0.746 195 E HN 0.657 nan 8.360 nan 0.000 0.452 196 M N 0.013 119.656 119.600 0.073 0.000 2.108 196 M HA -0.183 4.298 4.480 0.001 0.000 0.261 196 M C 2.312 178.641 176.300 0.049 0.000 1.066 196 M CA 1.179 56.543 55.300 0.107 0.000 1.107 196 M CB -0.112 32.621 32.600 0.221 0.000 1.356 196 M HN 0.115 nan 8.290 nan 0.000 0.406 197 V N 0.009 119.919 119.914 -0.007 0.000 2.379 197 V HA -0.194 3.927 4.120 0.001 0.000 0.245 197 V C 2.519 178.562 176.094 -0.086 0.000 1.044 197 V CA 2.262 64.528 62.300 -0.058 0.000 1.036 197 V CB -0.913 30.796 31.823 -0.189 0.000 0.664 197 V HN 0.636 nan 8.190 nan 0.000 0.453 198 T N -3.144 111.337 114.554 -0.121 0.000 3.057 198 T HA 0.054 4.405 4.350 0.001 0.000 0.254 198 T C 1.074 175.719 174.700 -0.092 0.000 1.094 198 T CA 0.247 62.273 62.100 -0.124 0.000 1.088 198 T CB -0.049 68.714 68.868 -0.176 0.000 0.934 198 T HN 0.486 nan 8.240 nan 0.000 0.497 199 R N -0.260 120.199 120.500 -0.068 0.000 3.872 199 R HA -0.113 4.228 4.340 0.001 0.000 0.341 199 R C -0.011 176.256 176.300 -0.054 0.000 1.172 199 R CA 0.656 56.727 56.100 -0.047 0.000 0.901 199 R CB -2.031 28.241 30.300 -0.047 0.000 1.422 199 R HN 0.515 nan 8.270 nan 0.000 0.523 200 R N 0.105 120.556 120.500 -0.083 0.000 2.604 200 R HA 0.608 4.949 4.340 0.001 0.000 0.281 200 R C -0.756 175.456 176.300 -0.147 0.000 1.020 200 R CA 0.057 56.091 56.100 -0.110 0.000 0.899 200 R CB 1.627 31.840 30.300 -0.146 0.000 1.205 200 R HN 0.183 nan 8.270 nan 0.000 0.450 201 A N 3.044 125.766 122.820 -0.164 0.000 2.520 201 A HA 0.031 4.351 4.320 0.001 0.000 0.235 201 A C 0.726 178.073 177.584 -0.394 0.000 1.065 201 A CA -0.162 51.733 52.037 -0.236 0.000 0.764 201 A CB 0.295 19.038 19.000 -0.427 0.000 1.002 201 A HN 0.740 nan 8.150 nan 0.000 0.502 202 L N 1.244 122.191 121.223 -0.460 0.000 2.068 202 L HA 0.266 4.606 4.340 0.001 0.000 0.204 202 L C 0.392 176.751 176.870 -0.853 0.000 1.076 202 L CA 1.686 56.080 54.840 -0.744 0.000 0.753 202 L CB -0.273 41.211 42.059 -0.959 0.000 0.910 202 L HN 0.623 nan 8.230 nan 0.000 0.439 203 F N 1.037 120.770 119.950 -0.360 0.000 2.660 203 F HA 0.368 4.895 4.527 0.001 0.000 0.352 203 F C -2.086 173.349 175.800 -0.609 0.000 1.257 203 F CA -1.680 56.106 58.000 -0.356 0.000 1.200 203 F CB 0.710 39.610 39.000 -0.166 0.000 1.473 203 F HN -0.001 nan 8.300 nan 0.000 0.561 204 P HA 0.144 nan 4.420 nan 0.000 0.225 204 P C 0.549 177.389 177.300 -0.768 0.000 1.813 204 P CA 0.185 62.261 63.100 -1.707 0.000 1.013 204 P CB 0.341 31.034 31.700 -1.678 0.000 1.961 205 G N 1.828 110.447 108.800 -0.303 0.000 2.503 205 G HA2 0.231 4.191 3.960 0.001 0.000 0.257 205 G HA3 0.231 4.191 3.960 0.001 0.000 0.257 205 G C 0.379 175.396 174.900 0.195 0.000 1.214 205 G CA -0.413 44.672 45.100 -0.023 0.000 0.839 205 G HN 0.315 nan 8.290 nan 0.000 0.559 206 D N -1.953 118.508 120.400 0.101 0.000 2.469 206 D HA 0.132 4.773 4.640 0.001 0.000 0.215 206 D C 0.716 177.041 176.300 0.042 0.000 1.154 206 D CA 0.264 54.335 54.000 0.119 0.000 0.832 206 D CB 0.224 41.083 40.800 0.100 0.000 1.008 206 D HN 0.463 nan 8.370 nan 0.000 0.506 207 S N -1.529 114.172 115.700 0.001 0.000 2.625 207 S HA 0.348 4.819 4.470 0.001 0.000 0.271 207 S C 0.497 175.050 174.600 -0.078 0.000 1.161 207 S CA -0.753 57.423 58.200 -0.039 0.000 0.820 207 S CB 1.848 65.012 63.200 -0.060 0.000 1.137 207 S HN -0.145 nan 8.310 nan 0.000 0.470 208 E N -0.285 119.858 120.200 -0.094 0.000 2.106 208 E HA -0.072 4.279 4.350 0.001 0.000 0.192 208 E C 1.487 177.947 176.600 -0.233 0.000 0.984 208 E CA 1.145 57.470 56.400 -0.125 0.000 0.806 208 E CB -0.206 29.438 29.700 -0.093 0.000 0.750 208 E HN 0.556 nan 8.360 nan 0.000 0.458 209 I N 1.383 121.776 120.570 -0.295 0.000 2.353 209 I HA -0.195 3.976 4.170 0.001 0.000 0.248 209 I C 1.834 177.569 176.117 -0.638 0.000 1.119 209 I CA 1.326 62.282 61.300 -0.573 0.000 1.417 209 I CB -0.070 37.591 38.000 -0.565 0.000 1.078 209 I HN -0.021 nan 8.210 nan 0.000 0.421 210 D N -0.621 119.576 120.400 -0.338 0.000 2.144 210 D HA -0.268 4.373 4.640 0.001 0.000 0.199 210 D C 2.140 178.316 176.300 -0.206 0.000 0.984 210 D CA 1.168 55.039 54.000 -0.215 0.000 0.834 210 D CB -0.009 40.727 40.800 -0.107 0.000 0.955 210 D HN 0.286 nan 8.370 nan 0.000 0.465 211 Q N -0.283 119.400 119.800 -0.195 0.000 2.050 211 Q HA -0.089 4.252 4.340 0.001 0.000 0.202 211 Q C 2.017 177.840 176.000 -0.295 0.000 0.980 211 Q CA 1.137 56.838 55.803 -0.169 0.000 0.840 211 Q CB -0.661 28.021 28.738 -0.094 0.000 0.898 211 Q HN 0.376 nan 8.270 nan 0.000 0.424 212 L N -0.477 120.501 121.223 -0.409 0.000 2.046 212 L HA -0.061 4.280 4.340 0.001 0.000 0.208 212 L C 2.038 178.435 176.870 -0.789 0.000 1.077 212 L CA 1.758 56.210 54.840 -0.646 0.000 0.747 212 L CB -0.565 41.060 42.059 -0.722 0.000 0.896 212 L HN 0.386 nan 8.230 nan 0.000 0.432 213 F N -1.152 118.366 119.950 -0.719 0.000 2.325 213 F HA -0.135 4.393 4.527 0.001 0.000 0.299 213 F C 2.512 177.948 175.800 -0.606 0.000 1.090 213 F CA 0.081 57.702 58.000 -0.633 0.000 1.392 213 F CB -0.092 38.718 39.000 -0.316 0.000 1.053 213 F HN 0.049 nan 8.300 nan 0.000 0.521 214 R N 0.667 121.013 120.500 -0.257 0.000 2.081 214 R HA -0.141 4.200 4.340 0.001 0.000 0.235 214 R C 2.114 178.257 176.300 -0.260 0.000 1.131 214 R CA 1.352 57.319 56.100 -0.221 0.000 0.960 214 R CB -0.403 29.826 30.300 -0.118 0.000 0.856 214 R HN 0.304 nan 8.270 nan 0.000 0.436 215 I N 0.048 120.324 120.570 -0.490 0.000 2.163 215 I HA -0.312 3.859 4.170 0.001 0.000 0.243 215 I C 2.058 178.180 176.117 0.009 0.000 1.085 215 I CA 1.635 62.541 61.300 -0.657 0.000 1.347 215 I CB -0.372 37.341 38.000 -0.478 0.000 1.044 215 I HN 0.155 nan 8.210 nan 0.000 0.408 216 F N 0.649 120.559 119.950 -0.067 0.000 2.171 216 F HA -0.193 4.335 4.527 0.002 0.000 0.300 216 F C 2.781 178.556 175.800 -0.042 0.000 1.090 216 F CA 0.612 58.662 58.000 0.082 0.000 1.293 216 F CB -0.329 38.767 39.000 0.161 0.000 1.013 216 F HN -0.018 nan 8.300 nan 0.000 0.486 217 R N -0.379 119.988 120.500 -0.221 0.000 2.148 217 R HA -0.087 4.254 4.340 0.001 0.000 0.227 217 R C 1.959 178.213 176.300 -0.076 0.000 1.103 217 R CA 1.584 57.429 56.100 -0.426 0.000 0.983 217 R CB -0.429 29.430 30.300 -0.735 0.000 0.874 217 R HN 0.192 nan 8.270 nan 0.000 0.451 218 T N 0.530 115.110 114.554 0.044 0.000 2.953 218 T HA 0.121 4.472 4.350 0.001 0.000 0.247 218 T C 1.583 176.394 174.700 0.184 0.000 1.029 218 T CA 0.582 62.754 62.100 0.120 0.000 1.144 218 T CB 0.211 69.237 68.868 0.262 0.000 0.870 218 T HN 0.083 nan 8.240 nan 0.000 0.446 219 L N 0.571 121.950 121.223 0.261 0.000 2.607 219 L HA 0.372 4.712 4.340 0.001 0.000 0.228 219 L C 1.074 178.199 176.870 0.426 0.000 1.123 219 L CA -0.242 54.794 54.840 0.327 0.000 0.890 219 L CB -0.340 41.853 42.059 0.224 0.000 1.103 219 L HN 0.423 nan 8.230 nan 0.000 0.468 220 G N 0.311 109.333 108.800 0.370 0.000 2.777 220 G HA2 -0.196 3.765 3.960 0.001 0.000 0.686 220 G HA3 -0.196 3.765 3.960 0.001 0.000 0.686 220 G C -0.204 174.835 174.900 0.233 0.000 1.177 220 G CA -0.826 44.460 45.100 0.311 0.000 0.775 220 G HN -0.047 nan 8.290 nan 0.000 0.613 221 T N 5.022 119.628 114.554 0.087 0.000 2.831 221 T HA 0.409 4.760 4.350 0.001 0.000 0.291 221 T C -1.233 173.227 174.700 -0.400 0.000 0.981 221 T CA 0.457 62.335 62.100 -0.369 0.000 1.174 221 T CB 0.822 69.564 68.868 -0.209 0.000 0.929 221 T HN 0.637 nan 8.240 nan 0.000 0.532 222 P HA 0.333 nan 4.420 nan 0.000 0.274 222 P C -0.854 176.299 177.300 -0.245 0.000 1.231 222 P CA -0.422 62.355 63.100 -0.538 0.000 0.790 222 P CB 0.814 32.043 31.700 -0.785 0.000 0.951 223 D N -0.658 119.667 120.400 -0.125 0.000 2.732 223 D HA 0.169 4.809 4.640 0.001 0.000 0.292 223 D C 0.749 177.006 176.300 -0.071 0.000 1.135 223 D CA -0.603 53.337 54.000 -0.099 0.000 1.071 223 D CB 0.168 40.937 40.800 -0.052 0.000 1.457 223 D HN 0.105 nan 8.370 nan 0.000 0.547 224 E N -0.410 119.736 120.200 -0.090 0.000 2.265 224 E HA -0.052 4.298 4.350 0.001 0.000 0.196 224 E C 1.996 178.600 176.600 0.006 0.000 0.996 224 E CA 0.552 56.915 56.400 -0.062 0.000 0.832 224 E CB -0.105 29.546 29.700 -0.082 0.000 0.756 224 E HN 0.350 nan 8.360 nan 0.000 0.491 225 V N 1.257 121.179 119.914 0.013 0.000 2.261 225 V HA -0.221 3.900 4.120 0.001 0.000 0.246 225 V C 2.609 178.742 176.094 0.065 0.000 1.047 225 V CA 1.995 64.314 62.300 0.033 0.000 1.015 225 V CB -0.691 31.149 31.823 0.029 0.000 0.642 225 V HN 0.254 nan 8.190 nan 0.000 0.446 226 V N -4.888 115.083 119.914 0.096 0.000 3.052 226 V HA 0.088 4.209 4.120 0.001 0.000 0.254 226 V C 0.758 176.986 176.094 0.223 0.000 1.100 226 V CA 0.396 62.782 62.300 0.142 0.000 1.112 226 V CB 0.085 32.018 31.823 0.183 0.000 0.738 226 V HN 0.596 nan 8.190 nan 0.000 0.469 227 W N 2.565 123.859 121.300 -0.010 0.000 2.330 227 W HA 0.602 5.263 4.660 0.001 0.000 0.286 227 W C -3.353 173.143 176.519 -0.039 0.000 1.019 227 W CA -3.340 54.003 57.345 -0.003 0.000 1.485 227 W CB 0.896 30.346 29.460 -0.017 0.000 1.457 227 W HN 0.111 nan 8.180 nan 0.000 0.359 228 P HA 0.224 nan 4.420 nan 0.000 0.263 228 P C 0.890 178.221 177.300 0.053 0.000 1.195 228 P CA 2.223 65.387 63.100 0.107 0.000 0.762 228 P CB 0.783 32.542 31.700 0.097 0.000 0.799 229 G N 1.936 110.672 108.800 -0.107 0.000 2.194 229 G HA2 -0.312 3.648 3.960 0.001 0.000 0.236 229 G HA3 -0.312 3.648 3.960 0.001 0.000 0.236 229 G C 1.017 175.675 174.900 -0.404 0.000 0.987 229 G CA 0.139 45.132 45.100 -0.178 0.000 0.635 229 G HN 0.500 nan 8.290 nan 0.000 0.520 230 V N 1.903 121.411 119.914 -0.677 0.000 2.332 230 V HA -0.147 3.974 4.120 0.001 0.000 0.248 230 V C 3.028 178.604 176.094 -0.862 0.000 1.055 230 V CA 4.015 65.697 62.300 -1.030 0.000 1.038 230 V CB -0.547 30.605 31.823 -1.118 0.000 0.651 230 V HN 1.172 nan 8.190 nan 0.000 0.450 231 T N -2.046 111.979 114.554 -0.882 0.000 3.113 231 T HA -0.053 4.298 4.350 0.001 0.000 0.263 231 T C 1.407 175.784 174.700 -0.538 0.000 1.143 231 T CA 1.148 62.522 62.100 -1.210 0.000 1.090 231 T CB -0.405 67.981 68.868 -0.803 0.000 0.922 231 T HN 0.732 nan 8.240 nan 0.000 0.521 232 S N 0.234 115.727 115.700 -0.346 0.000 2.568 232 S HA 0.413 4.883 4.470 0.001 0.000 0.232 232 S C 0.574 175.114 174.600 -0.100 0.000 0.975 232 S CA -0.881 57.223 58.200 -0.160 0.000 0.949 232 S CB -0.533 62.595 63.200 -0.119 0.000 0.829 232 S HN 0.437 nan 8.310 nan 0.000 0.479 233 M N 1.724 121.249 119.600 -0.125 0.000 2.243 233 M HA 0.258 4.739 4.480 0.001 0.000 0.341 233 M C -1.656 174.669 176.300 0.042 0.000 1.130 233 M CA -1.796 53.481 55.300 -0.039 0.000 1.162 233 M CB -0.080 32.472 32.600 -0.079 0.000 1.497 233 M HN -0.075 nan 8.290 nan 0.000 0.456 234 P HA -0.197 nan 4.420 nan 0.000 0.217 234 P C 0.207 177.542 177.300 0.058 0.000 1.158 234 P CA 1.558 64.689 63.100 0.051 0.000 0.887 234 P CB 0.135 31.868 31.700 0.055 0.000 0.792 235 D N -3.639 116.815 120.400 0.090 0.000 2.402 235 D HA 0.040 4.681 4.640 0.001 0.000 0.216 235 D C 0.196 176.577 176.300 0.135 0.000 1.128 235 D CA -0.306 53.752 54.000 0.097 0.000 0.833 235 D CB -0.455 40.411 40.800 0.110 0.000 0.971 235 D HN 0.226 nan 8.370 nan 0.000 0.503 236 Y N 2.192 122.492 120.300 0.001 0.000 2.411 236 Y HA 0.164 4.714 4.550 0.001 0.000 0.333 236 Y C -0.084 175.567 175.900 -0.415 0.000 1.186 236 Y CA 0.068 58.109 58.100 -0.100 0.000 1.381 236 Y CB 0.536 38.945 38.460 -0.086 0.000 1.273 236 Y HN -0.386 nan 8.280 nan 0.000 0.546 237 K N 7.684 126.986 120.400 -1.829 0.000 2.426 237 K HA 0.276 4.597 4.320 0.001 0.000 0.254 237 K C -2.288 173.456 176.600 -1.427 0.000 0.936 237 K CA -2.273 53.242 56.287 -1.287 0.000 0.801 237 K CB 1.591 33.480 32.500 -1.017 0.000 1.139 237 K HN 0.374 nan 8.250 nan 0.000 0.424 238 P HA -0.166 nan 4.420 nan 0.000 0.220 238 P C 0.873 178.020 177.300 -0.255 0.000 1.144 238 P CA 1.215 64.161 63.100 -0.256 0.000 0.800 238 P CB 0.307 31.963 31.700 -0.074 0.000 0.772 239 S N -2.653 112.869 115.700 -0.297 0.000 2.603 239 S HA 0.010 4.481 4.470 0.001 0.000 0.220 239 S C 0.581 175.151 174.600 -0.050 0.000 0.967 239 S CA -0.269 57.840 58.200 -0.152 0.000 0.920 239 S CB -1.131 62.005 63.200 -0.107 0.000 0.773 239 S HN -0.148 nan 8.310 nan 0.000 0.529 240 F N 3.733 123.593 119.950 -0.150 0.000 2.623 240 F HA 0.294 4.822 4.527 0.001 0.000 0.383 240 F C -1.982 173.651 175.800 -0.278 0.000 1.077 240 F CA -2.500 55.441 58.000 -0.099 0.000 1.268 240 F CB -0.775 38.214 39.000 -0.018 0.000 1.053 240 F HN 0.083 nan 8.300 nan 0.000 0.571 241 P HA 0.064 nan 4.420 nan 0.000 0.269 241 P C -0.905 175.960 177.300 -0.724 0.000 1.209 241 P CA -0.160 62.491 63.100 -0.748 0.000 0.776 241 P CB 0.439 31.257 31.700 -1.470 0.000 0.876 242 K N 2.607 122.669 120.400 -0.563 0.000 2.292 242 K HA 0.243 4.564 4.320 0.001 0.000 0.270 242 K C -0.570 175.835 176.600 -0.324 0.000 1.062 242 K CA -0.268 55.826 56.287 -0.322 0.000 0.916 242 K CB 0.798 33.194 32.500 -0.173 0.000 1.166 242 K HN 0.487 nan 8.250 nan 0.000 0.458 243 W N 1.331 122.608 121.300 -0.039 0.000 2.512 243 W HA 0.418 5.079 4.660 0.001 0.000 0.335 243 W C 0.355 176.886 176.519 0.020 0.000 1.088 243 W CA -1.024 56.320 57.345 -0.002 0.000 1.236 243 W CB 1.387 30.862 29.460 0.026 0.000 1.307 243 W HN 0.493 nan 8.180 nan 0.000 0.567 244 A N 2.984 125.959 122.820 0.258 0.000 2.304 244 A HA 0.449 4.770 4.320 0.001 0.000 0.271 244 A C 0.205 177.906 177.584 0.195 0.000 1.091 244 A CA -0.522 51.621 52.037 0.177 0.000 0.812 244 A CB 0.451 19.526 19.000 0.125 0.000 1.056 244 A HN 0.699 nan 8.150 nan 0.000 0.489 245 R N 0.619 121.223 120.500 0.174 0.000 2.539 245 R HA 0.243 4.584 4.340 0.001 0.000 0.275 245 R C -0.389 176.000 176.300 0.149 0.000 1.077 245 R CA -0.310 55.903 56.100 0.187 0.000 1.097 245 R CB 0.396 30.817 30.300 0.203 0.000 1.018 245 R HN 0.800 nan 8.270 nan 0.000 0.483 246 Q N 1.461 121.346 119.800 0.143 0.000 2.180 246 Q HA 0.210 4.550 4.340 0.001 0.000 0.241 246 Q C -0.860 175.222 176.000 0.138 0.000 0.970 246 Q CA -0.631 55.234 55.803 0.104 0.000 0.919 246 Q CB 0.897 29.666 28.738 0.052 0.000 1.222 246 Q HN 0.583 nan 8.270 nan 0.000 0.482 247 D N 0.427 120.888 120.400 0.102 0.000 2.350 247 D HA 0.110 4.750 4.640 0.001 0.000 0.249 247 D C 0.561 176.954 176.300 0.155 0.000 1.119 247 D CA 0.040 54.120 54.000 0.134 0.000 0.886 247 D CB 0.490 41.333 40.800 0.072 0.000 1.195 247 D HN 0.398 nan 8.370 nan 0.000 0.437 248 F N 0.858 120.777 119.950 -0.052 0.000 2.333 248 F HA -0.223 4.305 4.527 0.002 0.000 0.300 248 F C 2.581 178.321 175.800 -0.101 0.000 1.083 248 F CA 0.708 58.652 58.000 -0.094 0.000 1.395 248 F CB 0.183 39.116 39.000 -0.112 0.000 1.056 248 F HN 0.342 nan 8.300 nan 0.000 0.529 249 S N -0.101 115.652 115.700 0.088 0.000 2.399 249 S HA -0.247 4.224 4.470 0.001 0.000 0.231 249 S C 1.909 176.487 174.600 -0.036 0.000 1.022 249 S CA 1.116 59.324 58.200 0.014 0.000 0.983 249 S CB -0.446 62.766 63.200 0.019 0.000 0.803 249 S HN 0.434 nan 8.310 nan 0.000 0.480 250 K N 0.678 121.053 120.400 -0.041 0.000 2.296 250 K HA 0.104 4.425 4.320 0.001 0.000 0.200 250 K C 1.667 178.184 176.600 -0.139 0.000 1.048 250 K CA 0.804 57.047 56.287 -0.073 0.000 0.966 250 K CB -0.023 32.448 32.500 -0.049 0.000 0.754 250 K HN 0.341 nan 8.250 nan 0.000 0.466 251 V N 0.584 120.373 119.914 -0.209 0.000 2.500 251 V HA -0.088 4.033 4.120 0.001 0.000 0.243 251 V C 1.330 177.219 176.094 -0.342 0.000 1.039 251 V CA 1.236 63.335 62.300 -0.336 0.000 1.053 251 V CB 1.022 32.508 31.823 -0.563 0.000 0.695 251 V HN 0.318 nan 8.190 nan 0.000 0.463 252 V N -3.949 115.782 119.914 -0.306 0.000 2.771 252 V HA 0.423 4.544 4.120 0.001 0.000 0.355 252 V C -1.488 174.490 176.094 -0.193 0.000 1.289 252 V CA -1.228 60.899 62.300 -0.287 0.000 1.231 252 V CB 0.097 31.691 31.823 -0.383 0.000 1.396 252 V HN 0.237 nan 8.190 nan 0.000 0.628 253 P HA -0.216 nan 4.420 nan 0.000 0.224 253 P C -0.980 176.275 177.300 -0.075 0.000 1.153 253 P CA 3.145 66.188 63.100 -0.094 0.000 0.947 253 P CB -1.322 30.329 31.700 -0.083 0.000 0.790 254 P HA -0.102 nan 4.420 nan 0.000 0.216 254 P C 0.779 178.056 177.300 -0.037 0.000 1.150 254 P CA 0.657 63.728 63.100 -0.047 0.000 0.837 254 P CB -0.389 31.284 31.700 -0.045 0.000 0.786 255 L N 2.187 123.370 121.223 -0.068 0.000 2.578 255 L HA -0.040 4.300 4.340 0.001 0.000 0.279 255 L C 0.487 177.344 176.870 -0.021 0.000 1.227 255 L CA 0.126 54.931 54.840 -0.057 0.000 0.900 255 L CB -0.535 41.416 42.059 -0.181 0.000 1.144 255 L HN -0.001 nan 8.230 nan 0.000 0.496 256 D N 1.969 122.393 120.400 0.041 0.000 2.384 256 D HA 0.027 4.667 4.640 0.001 0.000 0.244 256 D C 0.816 177.138 176.300 0.037 0.000 1.251 256 D CA -0.158 53.874 54.000 0.054 0.000 0.961 256 D CB 0.432 41.292 40.800 0.100 0.000 1.116 256 D HN 0.604 nan 8.370 nan 0.000 0.484 257 E N -0.350 119.876 120.200 0.043 0.000 2.110 257 E HA -0.208 4.143 4.350 0.001 0.000 0.193 257 E C 1.086 177.717 176.600 0.052 0.000 0.988 257 E CA 1.506 57.925 56.400 0.032 0.000 0.804 257 E CB -0.317 29.402 29.700 0.032 0.000 0.745 257 E HN 0.471 nan 8.360 nan 0.000 0.458 258 D N -0.500 119.972 120.400 0.122 0.000 2.104 258 D HA -0.126 4.514 4.640 0.001 0.000 0.194 258 D C 1.853 178.162 176.300 0.015 0.000 0.994 258 D CA 1.601 55.738 54.000 0.228 0.000 0.830 258 D CB -0.726 40.289 40.800 0.359 0.000 0.959 258 D HN 0.395 nan 8.370 nan 0.000 0.452 259 G N 0.739 109.447 108.800 -0.154 0.000 2.421 259 G HA2 -0.271 3.689 3.960 0.001 0.000 0.216 259 G HA3 -0.271 3.689 3.960 0.001 0.000 0.216 259 G C 1.736 176.404 174.900 -0.386 0.000 1.171 259 G CA 0.399 45.064 45.100 -0.725 0.000 0.775 259 G HN 0.226 nan 8.290 nan 0.000 0.543 260 R N 0.187 120.571 120.500 -0.193 0.000 2.092 260 R HA -0.012 4.329 4.340 0.001 0.000 0.231 260 R C 2.892 179.110 176.300 -0.136 0.000 1.119 260 R CA 1.205 57.247 56.100 -0.096 0.000 0.970 260 R CB -0.408 29.888 30.300 -0.007 0.000 0.864 260 R HN 0.411 nan 8.270 nan 0.000 0.440 261 S N 1.144 116.771 115.700 -0.121 0.000 2.348 261 S HA -0.135 4.336 4.470 0.001 0.000 0.221 261 S C 1.923 176.422 174.600 -0.170 0.000 1.033 261 S CA 1.112 59.258 58.200 -0.090 0.000 1.010 261 S CB -0.178 63.086 63.200 0.107 0.000 0.891 261 S HN 0.234 nan 8.310 nan 0.000 0.442 262 L N 1.510 122.500 121.223 -0.388 0.000 2.012 262 L HA 0.039 4.379 4.340 0.001 0.000 0.210 262 L C 2.199 178.937 176.870 -0.220 0.000 1.073 262 L CA 1.883 56.395 54.840 -0.545 0.000 0.748 262 L CB -1.045 40.489 42.059 -0.875 0.000 0.891 262 L HN 0.471 nan 8.230 nan 0.000 0.431 263 L N -0.418 120.733 121.223 -0.120 0.000 2.042 263 L HA -0.193 4.148 4.340 0.001 0.000 0.210 263 L C 2.758 179.602 176.870 -0.043 0.000 1.076 263 L CA 2.168 57.006 54.840 -0.004 0.000 0.749 263 L CB -0.905 41.114 42.059 -0.067 0.000 0.893 263 L HN 0.626 nan 8.230 nan 0.000 0.432 264 S N -1.360 114.207 115.700 -0.223 0.000 2.382 264 S HA -0.265 4.205 4.470 0.001 0.000 0.228 264 S C 1.848 176.094 174.600 -0.590 0.000 1.027 264 S CA 1.341 59.204 58.200 -0.563 0.000 0.991 264 S CB -0.731 61.907 63.200 -0.938 0.000 0.823 264 S HN 0.705 nan 8.310 nan 0.000 0.469 265 Q N 0.330 119.853 119.800 -0.462 0.000 2.230 265 Q HA 0.161 4.502 4.340 0.001 0.000 0.202 265 Q C 2.165 178.036 176.000 -0.214 0.000 0.963 265 Q CA 1.142 56.668 55.803 -0.462 0.000 0.866 265 Q CB -0.361 28.315 28.738 -0.102 0.000 0.931 265 Q HN 0.645 nan 8.270 nan 0.000 0.452 266 M N -0.070 119.450 119.600 -0.134 0.000 2.419 266 M HA -0.042 4.439 4.480 0.001 0.000 0.264 266 M C 1.219 177.470 176.300 -0.081 0.000 1.082 266 M CA 1.040 56.315 55.300 -0.041 0.000 1.119 266 M CB 0.280 32.873 32.600 -0.011 0.000 1.398 266 M HN 0.130 nan 8.290 nan 0.000 0.453 267 L N -1.343 119.766 121.223 -0.190 0.000 2.818 267 L HA 0.198 4.539 4.340 0.001 0.000 0.243 267 L C -0.025 176.839 176.870 -0.011 0.000 1.185 267 L CA -0.398 54.273 54.840 -0.281 0.000 0.988 267 L CB -0.565 41.285 42.059 -0.349 0.000 1.292 267 L HN 0.206 nan 8.230 nan 0.000 0.519 268 H N -1.188 117.911 119.070 0.049 0.000 3.064 268 H HA -0.090 4.466 4.556 0.001 0.000 0.329 268 H C 0.645 175.996 175.328 0.038 0.000 1.020 268 H CA 0.282 56.351 56.048 0.036 0.000 1.402 268 H CB 0.782 30.554 29.762 0.016 0.000 1.379 268 H HN 0.081 nan 8.280 nan 0.000 0.594 269 Y N 0.802 121.185 120.300 0.138 0.000 2.114 269 Y HA -0.219 4.331 4.550 0.001 0.000 0.284 269 Y C 1.553 176.850 175.900 -1.005 0.000 1.143 269 Y CA 0.967 58.905 58.100 -0.270 0.000 1.135 269 Y CB 0.175 38.611 38.460 -0.039 0.000 0.980 269 Y HN 0.651 nan 8.280 nan 0.000 0.499 270 D N 0.510 120.533 120.400 -0.628 0.000 2.382 270 D HA -0.003 4.637 4.640 0.001 0.000 0.259 270 D C -1.947 174.125 176.300 -0.380 0.000 1.224 270 D CA -1.756 51.755 54.000 -0.814 0.000 0.894 270 D CB 1.174 41.797 40.800 -0.295 0.000 1.127 270 D HN 0.040 nan 8.370 nan 0.000 0.487 271 P HA -0.082 nan 4.420 nan 0.000 0.221 271 P C 0.710 178.012 177.300 0.003 0.000 1.145 271 P CA 0.856 63.914 63.100 -0.070 0.000 0.795 271 P CB 0.306 32.020 31.700 0.025 0.000 0.775 272 N N -1.256 117.443 118.700 -0.001 0.000 2.463 272 N HA -0.052 4.688 4.740 0.001 0.000 0.181 272 N C 1.329 176.846 175.510 0.013 0.000 1.078 272 N CA 0.667 53.733 53.050 0.026 0.000 0.902 272 N CB -0.052 38.461 38.487 0.043 0.000 0.970 272 N HN -0.140 nan 8.380 nan 0.000 0.451 273 K N 0.078 120.466 120.400 -0.021 0.000 2.334 273 K HA 0.162 4.483 4.320 0.001 0.000 0.195 273 K C 0.237 176.896 176.600 0.098 0.000 1.045 273 K CA 0.050 56.311 56.287 -0.042 0.000 1.004 273 K CB 0.138 32.503 32.500 -0.225 0.000 0.837 273 K HN 0.055 nan 8.250 nan 0.000 0.510 274 R N 1.248 121.830 120.500 0.137 0.000 2.585 274 R HA 0.041 4.382 4.340 0.001 0.000 0.275 274 R C 0.043 176.446 176.300 0.173 0.000 1.018 274 R CA 0.013 56.240 56.100 0.211 0.000 1.072 274 R CB 0.064 30.465 30.300 0.167 0.000 0.953 274 R HN 0.121 nan 8.270 nan 0.000 0.419 275 I N 3.183 123.856 120.570 0.172 0.000 2.752 275 I HA -0.075 4.096 4.170 0.001 0.000 0.287 275 I C 0.420 176.619 176.117 0.138 0.000 1.188 275 I CA 0.477 61.865 61.300 0.147 0.000 1.427 275 I CB 0.774 38.855 38.000 0.136 0.000 1.365 275 I HN 0.817 nan 8.210 nan 0.000 0.585 276 S N 5.741 121.518 115.700 0.130 0.000 2.645 276 S HA 0.408 4.879 4.470 0.001 0.000 0.266 276 S C 1.024 175.710 174.600 0.143 0.000 1.258 276 S CA -0.146 58.136 58.200 0.136 0.000 0.990 276 S CB 1.634 64.902 63.200 0.113 0.000 0.967 276 S HN 0.807 nan 8.310 nan 0.000 0.556 277 A N 1.629 124.545 122.820 0.162 0.000 1.898 277 A HA -0.039 4.281 4.320 0.001 0.000 0.216 277 A C 2.178 179.795 177.584 0.055 0.000 1.181 277 A CA 1.383 53.479 52.037 0.097 0.000 0.620 277 A CB -0.856 18.176 19.000 0.054 0.000 0.819 277 A HN 0.914 nan 8.150 nan 0.000 0.442 278 K N -0.192 120.244 120.400 0.061 0.000 2.009 278 K HA -0.110 4.211 4.320 0.001 0.000 0.210 278 K C 2.336 178.983 176.600 0.080 0.000 1.049 278 K CA 1.266 57.580 56.287 0.046 0.000 0.929 278 K CB -0.420 32.106 32.500 0.044 0.000 0.714 278 K HN 0.418 nan 8.250 nan 0.000 0.440 279 A N 1.655 124.536 122.820 0.102 0.000 1.940 279 A HA -0.157 4.164 4.320 0.001 0.000 0.219 279 A C 2.389 180.086 177.584 0.188 0.000 1.176 279 A CA 1.961 54.077 52.037 0.130 0.000 0.631 279 A CB -0.697 18.379 19.000 0.125 0.000 0.814 279 A HN 0.374 nan 8.150 nan 0.000 0.446 280 A N -0.392 122.544 122.820 0.193 0.000 1.969 280 A HA 0.026 4.347 4.320 0.001 0.000 0.218 280 A C 2.065 179.894 177.584 0.408 0.000 1.169 280 A CA 1.326 53.534 52.037 0.286 0.000 0.635 280 A CB -0.545 18.590 19.000 0.225 0.000 0.810 280 A HN 0.481 nan 8.150 nan 0.000 0.445 281 L N -0.949 120.399 121.223 0.208 0.000 2.191 281 L HA -0.145 4.196 4.340 0.001 0.000 0.212 281 L C 2.659 179.744 176.870 0.359 0.000 1.103 281 L CA 0.887 55.818 54.840 0.152 0.000 0.769 281 L CB -0.302 41.724 42.059 -0.055 0.000 0.908 281 L HN 0.417 nan 8.230 nan 0.000 0.438 282 A N -2.240 120.761 122.820 0.301 0.000 2.251 282 A HA -0.047 4.274 4.320 0.001 0.000 0.209 282 A C 0.941 178.702 177.584 0.295 0.000 1.187 282 A CA -0.111 52.082 52.037 0.260 0.000 0.823 282 A CB -0.623 18.473 19.000 0.161 0.000 0.846 282 A HN 0.306 nan 8.150 nan 0.000 0.486 283 H N 0.622 119.890 119.070 0.329 0.000 2.815 283 H HA 0.096 4.653 4.556 0.001 0.000 0.350 283 H C -1.709 173.735 175.328 0.192 0.000 1.080 283 H CA -1.134 55.054 56.048 0.234 0.000 1.433 283 H CB 1.152 31.045 29.762 0.218 0.000 1.432 283 H HN 0.006 nan 8.280 nan 0.000 0.592 284 P HA -0.179 nan 4.420 nan 0.000 0.218 284 P C 1.509 178.910 177.300 0.168 0.000 1.146 284 P CA 1.060 64.171 63.100 0.018 0.000 0.813 284 P CB -0.268 31.368 31.700 -0.106 0.000 0.778 285 F N -0.754 119.311 119.950 0.192 0.000 2.184 285 F HA -0.225 4.303 4.527 0.001 0.000 0.301 285 F C 1.278 176.879 175.800 -0.331 0.000 1.076 285 F CA 1.251 59.150 58.000 -0.169 0.000 1.295 285 F CB -0.271 38.437 39.000 -0.487 0.000 1.026 285 F HN -0.177 nan 8.300 nan 0.000 0.494 286 F N 0.003 119.993 119.950 0.066 0.000 2.732 286 F HA 0.063 4.591 4.527 0.001 0.000 0.303 286 F C 2.145 177.828 175.800 -0.196 0.000 1.110 286 F CA -0.004 57.900 58.000 -0.161 0.000 1.355 286 F CB -0.981 38.002 39.000 -0.029 0.000 1.081 286 F HN 0.083 nan 8.300 nan 0.000 0.565 287 Q N 1.542 121.338 119.800 -0.006 0.000 2.135 287 Q HA -0.215 4.126 4.340 0.001 0.000 0.204 287 Q C 0.578 176.531 176.000 -0.079 0.000 0.981 287 Q CA 2.107 57.895 55.803 -0.026 0.000 0.856 287 Q CB -0.179 28.548 28.738 -0.018 0.000 0.902 287 Q HN 0.501 nan 8.270 nan 0.000 0.425 288 D N -0.382 119.942 120.400 -0.127 0.000 2.559 288 D HA 0.073 4.714 4.640 0.001 0.000 0.234 288 D C 0.198 176.394 176.300 -0.173 0.000 1.226 288 D CA -0.402 53.519 54.000 -0.132 0.000 0.830 288 D CB -0.199 40.531 40.800 -0.117 0.000 1.028 288 D HN -0.018 nan 8.370 nan 0.000 0.492 289 V N 1.274 121.058 119.914 -0.216 0.000 2.763 289 V HA 0.418 4.539 4.120 0.001 0.000 0.306 289 V C 0.323 176.284 176.094 -0.222 0.000 1.059 289 V CA 0.861 63.005 62.300 -0.260 0.000 1.138 289 V CB 0.865 32.417 31.823 -0.451 0.000 0.940 289 V HN 0.643 nan 8.190 nan 0.000 0.489 290 T N 3.195 117.651 114.554 -0.164 0.000 2.778 290 T HA 0.468 4.818 4.350 0.001 0.000 0.293 290 T C -0.732 173.923 174.700 -0.074 0.000 1.144 290 T CA -0.890 61.145 62.100 -0.109 0.000 1.010 290 T CB 1.663 70.481 68.868 -0.083 0.000 1.325 290 T HN 0.666 nan 8.240 nan 0.000 0.515 291 K N 1.952 122.326 120.400 -0.044 0.000 2.540 291 K HA 0.450 4.770 4.320 0.001 0.000 0.218 291 K C -2.624 173.960 176.600 -0.027 0.000 1.017 291 K CA -1.666 54.610 56.287 -0.019 0.000 1.029 291 K CB 0.453 32.959 32.500 0.010 0.000 1.348 291 K HN 0.424 nan 8.250 nan 0.000 0.508 292 P HA 0.072 nan 4.420 nan 0.000 0.274 292 P C -0.772 176.508 177.300 -0.034 0.000 1.246 292 P CA -0.704 62.370 63.100 -0.042 0.000 0.795 292 P CB 0.775 32.441 31.700 -0.057 0.000 1.006 293 V N -1.600 118.307 119.914 -0.012 0.000 2.472 293 V HA 0.608 4.728 4.120 0.001 0.000 0.290 293 V C -2.132 173.974 176.094 0.019 0.000 1.037 293 V CA -1.994 60.307 62.300 0.002 0.000 0.908 293 V CB 0.700 32.530 31.823 0.012 0.000 0.985 293 V HN 0.479 nan 8.190 nan 0.000 0.454 294 P HA 0.262 nan 4.420 nan 0.000 0.276 294 P C -1.085 176.305 177.300 0.150 0.000 1.252 294 P CA -0.198 62.941 63.100 0.065 0.000 0.802 294 P CB 0.608 32.217 31.700 -0.151 0.000 1.035 295 H N 1.366 120.535 119.070 0.164 0.000 2.846 295 H HA 0.421 4.978 4.556 0.001 0.000 0.278 295 H C -0.936 174.510 175.328 0.197 0.000 1.117 295 H CA -0.147 55.987 56.048 0.144 0.000 1.406 295 H CB -0.831 29.009 29.762 0.130 0.000 1.445 295 H HN 0.181 nan 8.280 nan 0.000 0.469 296 L N 6.355 127.507 121.223 -0.119 0.000 2.325 296 L HA 0.502 4.843 4.340 0.001 0.000 0.281 296 L C 0.002 176.765 176.870 -0.179 0.000 1.004 296 L CA -0.744 54.008 54.840 -0.146 0.000 0.823 296 L CB 1.687 43.693 42.059 -0.088 0.000 1.236 296 L HN 0.563 nan 8.230 nan 0.000 0.415 297 R N 4.424 124.814 120.500 -0.184 0.000 2.229 297 R HA 0.646 4.987 4.340 0.001 0.000 0.332 297 R C -0.782 175.507 176.300 -0.018 0.000 0.989 297 R CA -0.441 55.610 56.100 -0.083 0.000 0.842 297 R CB 1.264 31.523 30.300 -0.068 0.000 1.119 297 R HN 0.504 nan 8.270 nan 0.000 0.456 298 L N 0.000 121.222 121.223 -0.002 0.000 2.949 298 L HA 0.000 4.341 4.340 0.001 0.000 0.249 298 L CA 0.000 54.861 54.840 0.035 0.000 0.813 298 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502