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 3igg_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 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.199 55.300 -0.168 0.000 0.988 1 M CB 0.000 32.356 32.600 -0.406 0.000 1.302 2 E N 0.177 120.339 120.200 -0.063 0.000 2.209 2 E HA -0.134 4.219 4.350 0.004 0.000 0.196 2 E C 0.834 177.373 176.600 -0.101 0.000 0.993 2 E CA 1.264 57.624 56.400 -0.067 0.000 0.819 2 E CB -0.629 29.033 29.700 -0.063 0.000 0.745 2 E HN 0.521 nan 8.360 nan 0.000 0.477 3 N N 0.057 118.660 118.700 -0.162 0.000 2.550 3 N HA 0.010 4.752 4.740 0.004 0.000 0.186 3 N C -0.331 174.810 175.510 -0.616 0.000 1.110 3 N CA 0.548 53.380 53.050 -0.363 0.000 0.912 3 N CB -0.007 38.203 38.487 -0.463 0.000 0.968 3 N HN 0.116 nan 8.380 nan 0.000 0.448 4 F N -0.017 119.870 119.950 -0.105 0.000 2.561 4 F HA 0.318 4.847 4.527 0.004 0.000 0.321 4 F C 0.416 176.154 175.800 -0.103 0.000 1.065 4 F CA -1.104 56.837 58.000 -0.098 0.000 0.934 4 F CB 1.648 40.581 39.000 -0.111 0.000 1.215 4 F HN -0.284 nan 8.300 nan 0.000 0.471 5 Q N 2.942 122.808 119.800 0.111 0.000 2.348 5 Q HA 0.328 4.671 4.340 0.004 0.000 0.265 5 Q C -1.143 174.872 176.000 0.025 0.000 0.998 5 Q CA -0.650 55.171 55.803 0.029 0.000 0.831 5 Q CB 1.061 29.800 28.738 0.002 0.000 1.251 5 Q HN 0.475 nan 8.270 nan 0.000 0.456 6 K N 2.615 122.992 120.400 -0.038 0.000 2.401 6 K HA 0.092 4.415 4.320 0.004 0.000 0.278 6 K C 0.025 176.623 176.600 -0.003 0.000 1.018 6 K CA -0.157 56.091 56.287 -0.065 0.000 0.981 6 K CB 1.125 33.477 32.500 -0.248 0.000 0.933 6 K HN 0.532 nan 8.250 nan 0.000 0.477 7 V N 1.914 121.849 119.914 0.035 0.000 2.627 7 V HA -0.030 4.093 4.120 0.004 0.000 0.239 7 V C 0.234 176.373 176.094 0.075 0.000 1.077 7 V CA 0.892 63.208 62.300 0.027 0.000 1.103 7 V CB -0.058 31.750 31.823 -0.024 0.000 0.802 7 V HN 0.962 nan 8.190 nan 0.000 0.482 8 E N -0.610 119.672 120.200 0.137 0.000 2.401 8 E HA 0.329 4.681 4.350 0.004 0.000 0.280 8 E C -1.109 175.604 176.600 0.187 0.000 1.039 8 E CA -0.885 55.609 56.400 0.157 0.000 0.814 8 E CB 1.641 31.389 29.700 0.079 0.000 1.275 8 E HN 0.042 nan 8.360 nan 0.000 0.448 9 K N 2.026 122.460 120.400 0.057 0.000 2.379 9 K HA 0.208 4.531 4.320 0.004 0.000 0.284 9 K C 0.285 176.805 176.600 -0.134 0.000 1.044 9 K CA -0.049 56.072 56.287 -0.277 0.000 0.974 9 K CB 0.545 32.869 32.500 -0.294 0.000 0.962 9 K HN 0.579 nan 8.250 nan 0.000 0.474 10 I N 2.184 122.671 120.570 -0.138 0.000 2.494 10 I HA 0.078 4.251 4.170 0.004 0.000 0.250 10 I C 1.105 177.181 176.117 -0.069 0.000 1.112 10 I CA 0.760 62.040 61.300 -0.034 0.000 1.438 10 I CB 0.416 38.430 38.000 0.024 0.000 1.111 10 I HN 0.874 nan 8.210 nan 0.000 0.431 11 G N 0.143 108.867 108.800 -0.125 0.000 2.321 11 G HA2 0.218 4.181 3.960 0.004 0.000 0.296 11 G HA3 0.218 4.181 3.960 0.004 0.000 0.296 11 G C -1.426 173.404 174.900 -0.116 0.000 1.287 11 G CA -0.655 44.382 45.100 -0.104 0.000 0.846 11 G HN 0.090 nan 8.290 nan 0.000 0.508 12 E N 0.316 120.465 120.200 -0.086 0.000 2.916 12 E HA 0.460 4.813 4.350 0.004 0.000 0.217 12 E C 0.713 177.271 176.600 -0.071 0.000 1.100 12 E CA -0.484 55.874 56.400 -0.070 0.000 0.891 12 E CB 1.240 30.905 29.700 -0.060 0.000 1.311 12 E HN 0.729 nan 8.360 nan 0.000 0.421 13 G N 0.843 109.604 108.800 -0.065 0.000 2.683 13 G HA2 0.035 3.998 3.960 0.004 0.000 0.260 13 G HA3 0.035 3.998 3.960 0.004 0.000 0.260 13 G C 0.250 175.083 174.900 -0.113 0.000 1.238 13 G CA -0.312 44.744 45.100 -0.074 0.000 0.934 13 G HN 0.281 nan 8.290 nan 0.000 0.534 14 T N -1.606 112.831 114.554 -0.196 0.000 2.856 14 T HA 0.230 4.582 4.350 0.004 0.000 0.306 14 T C 0.508 174.935 174.700 -0.456 0.000 1.062 14 T CA 0.907 62.751 62.100 -0.426 0.000 1.083 14 T CB -0.183 68.328 68.868 -0.594 0.000 0.984 14 T HN 0.789 nan 8.240 nan 0.000 0.542 15 Y N 0.240 120.489 120.300 -0.085 0.000 4.866 15 Y HA -0.200 4.353 4.550 0.005 0.000 0.282 15 Y C 0.932 176.687 175.900 -0.242 0.000 0.899 15 Y CA 0.748 58.732 58.100 -0.193 0.000 1.720 15 Y CB -1.780 36.563 38.460 -0.195 0.000 1.107 15 Y HN 1.288 nan 8.280 nan 0.000 0.460 16 G N -0.567 108.185 108.800 -0.080 0.000 2.260 16 G HA2 0.273 4.236 3.960 0.004 0.000 0.250 16 G HA3 0.273 4.236 3.960 0.004 0.000 0.250 16 G C -1.625 173.243 174.900 -0.055 0.000 1.340 16 G CA -0.403 44.602 45.100 -0.159 0.000 1.056 16 G HN 0.597 nan 8.290 nan 0.000 0.471 17 V N -0.626 119.267 119.914 -0.034 0.000 2.919 17 V HA 0.815 4.938 4.120 0.004 0.000 0.316 17 V C -0.381 175.717 176.094 0.007 0.000 1.077 17 V CA -0.658 61.630 62.300 -0.021 0.000 0.977 17 V CB 1.950 33.762 31.823 -0.019 0.000 1.039 17 V HN 1.107 nan 8.190 nan 0.000 0.441 18 V N 4.933 124.798 119.914 -0.081 0.000 2.487 18 V HA 0.553 4.675 4.120 0.004 0.000 0.298 18 V C -1.271 174.747 176.094 -0.128 0.000 1.028 18 V CA -0.587 61.705 62.300 -0.013 0.000 0.860 18 V CB 1.489 33.315 31.823 0.005 0.000 0.991 18 V HN 0.801 nan 8.190 nan 0.000 0.427 19 Y N 2.259 122.589 120.300 0.050 0.000 2.524 19 Y HA 0.504 5.056 4.550 0.003 0.000 0.344 19 Y C 0.252 176.166 175.900 0.023 0.000 1.012 19 Y CA -0.835 57.285 58.100 0.032 0.000 1.068 19 Y CB 1.993 40.461 38.460 0.013 0.000 1.249 19 Y HN 0.494 nan 8.280 nan 0.000 0.468 20 K N 1.929 122.431 120.400 0.169 0.000 2.205 20 K HA 0.798 5.121 4.320 0.004 0.000 0.279 20 K C -1.123 175.476 176.600 -0.001 0.000 1.027 20 K CA -0.172 56.113 56.287 -0.003 0.000 0.932 20 K CB 0.541 32.948 32.500 -0.156 0.000 1.032 20 K HN 0.801 nan 8.250 nan 0.000 0.466 21 A N 3.727 126.513 122.820 -0.057 0.000 2.609 21 A HA 0.526 4.849 4.320 0.004 0.000 0.291 21 A C -1.557 176.054 177.584 0.046 0.000 1.096 21 A CA -0.902 51.139 52.037 0.007 0.000 0.684 21 A CB 1.522 20.528 19.000 0.009 0.000 1.282 21 A HN 0.805 nan 8.150 nan 0.000 0.412 22 R N 1.436 122.001 120.500 0.108 0.000 2.494 22 R HA 0.297 4.639 4.340 0.004 0.000 0.305 22 R C -0.956 175.430 176.300 0.143 0.000 0.959 22 R CA -0.648 55.511 56.100 0.097 0.000 0.864 22 R CB 1.070 31.378 30.300 0.014 0.000 1.159 22 R HN 0.857 nan 8.270 nan 0.000 0.446 23 N N 3.678 122.430 118.700 0.087 0.000 2.452 23 N HA -0.027 4.716 4.740 0.004 0.000 0.266 23 N C 0.089 175.477 175.510 -0.204 0.000 1.175 23 N CA 0.446 53.357 53.050 -0.231 0.000 0.945 23 N CB 1.076 39.456 38.487 -0.179 0.000 1.063 23 N HN 0.647 nan 8.380 nan 0.000 0.472 24 K N 2.648 122.883 120.400 -0.275 0.000 2.209 24 K HA -0.145 4.177 4.320 0.004 0.000 0.204 24 K C 1.294 177.809 176.600 -0.141 0.000 1.048 24 K CA 0.860 57.045 56.287 -0.169 0.000 0.940 24 K CB 0.172 32.575 32.500 -0.163 0.000 0.729 24 K HN 0.382 nan 8.250 nan 0.000 0.451 25 L N 0.238 121.360 121.223 -0.168 0.000 2.130 25 L HA -0.028 4.315 4.340 0.004 0.000 0.200 25 L C 2.017 178.836 176.870 -0.084 0.000 1.075 25 L CA 1.815 56.585 54.840 -0.116 0.000 0.768 25 L CB -0.505 41.480 42.059 -0.123 0.000 0.933 25 L HN -0.012 nan 8.230 nan 0.000 0.451 26 T N -0.822 113.682 114.554 -0.084 0.000 2.857 26 T HA 0.123 4.476 4.350 0.004 0.000 0.266 26 T C 1.306 175.988 174.700 -0.031 0.000 1.048 26 T CA 1.114 63.186 62.100 -0.047 0.000 1.139 26 T CB -0.307 68.541 68.868 -0.033 0.000 0.874 26 T HN 0.578 nan 8.240 nan 0.000 0.455 27 G N 1.617 110.395 108.800 -0.037 0.000 2.175 27 G HA2 -0.238 3.725 3.960 0.004 0.000 0.244 27 G HA3 -0.238 3.725 3.960 0.004 0.000 0.244 27 G C -0.034 174.867 174.900 0.002 0.000 0.982 27 G CA 0.209 45.297 45.100 -0.020 0.000 0.641 27 G HN 0.603 nan 8.290 nan 0.000 0.527 28 E N 0.386 120.595 120.200 0.015 0.000 2.384 28 E HA 0.386 4.738 4.350 0.004 0.000 0.266 28 E C 0.093 176.728 176.600 0.057 0.000 1.012 28 E CA -0.316 56.111 56.400 0.045 0.000 0.901 28 E CB 0.723 30.461 29.700 0.064 0.000 0.967 28 E HN 0.111 nan 8.360 nan 0.000 0.435 29 V N 6.067 126.002 119.914 0.035 0.000 2.407 29 V HA 0.300 4.423 4.120 0.004 0.000 0.278 29 V C 0.176 176.278 176.094 0.014 0.000 1.037 29 V CA -0.240 62.038 62.300 -0.036 0.000 0.900 29 V CB 1.037 32.781 31.823 -0.132 0.000 0.983 29 V HN 0.565 nan 8.190 nan 0.000 0.459 30 V N 2.622 122.544 119.914 0.013 0.000 3.156 30 V HA 1.042 5.165 4.120 0.004 0.000 0.310 30 V C -0.309 175.844 176.094 0.099 0.000 1.234 30 V CA -1.000 61.364 62.300 0.106 0.000 1.065 30 V CB 2.050 33.935 31.823 0.104 0.000 1.088 30 V HN 0.974 nan 8.190 nan 0.000 0.451 31 A N 1.571 124.517 122.820 0.210 0.000 2.318 31 A HA 0.862 5.185 4.320 0.004 0.000 0.317 31 A C -0.832 176.854 177.584 0.170 0.000 1.159 31 A CA -0.614 51.567 52.037 0.239 0.000 0.799 31 A CB 0.773 19.953 19.000 0.301 0.000 1.194 31 A HN 0.929 nan 8.150 nan 0.000 0.479 32 L N 2.527 123.813 121.223 0.106 0.000 2.305 32 L HA 0.457 4.800 4.340 0.004 0.000 0.284 32 L C 0.130 177.110 176.870 0.184 0.000 1.013 32 L CA -0.455 54.411 54.840 0.043 0.000 0.819 32 L CB 1.764 43.759 42.059 -0.106 0.000 1.227 32 L HN 0.763 nan 8.230 nan 0.000 0.417 33 K N 4.195 124.727 120.400 0.219 0.000 2.240 33 K HA 0.346 4.668 4.320 0.004 0.000 0.271 33 K C -0.710 175.972 176.600 0.136 0.000 1.018 33 K CA -0.652 55.760 56.287 0.209 0.000 0.874 33 K CB 0.966 33.649 32.500 0.305 0.000 1.098 33 K HN 0.414 nan 8.250 nan 0.000 0.458 34 K N 5.537 125.990 120.400 0.090 0.000 2.268 34 K HA 0.237 4.559 4.320 0.004 0.000 0.276 34 K C 0.137 176.609 176.600 -0.212 0.000 1.080 34 K CA -0.680 55.556 56.287 -0.085 0.000 0.910 34 K CB 0.709 33.227 32.500 0.030 0.000 1.163 34 K HN 0.436 nan 8.250 nan 0.000 0.465 45 P HA 0.142 nan 4.420 nan 0.000 0.266 45 P C 1.056 178.365 177.300 0.015 0.000 1.195 45 P CA 0.425 63.550 63.100 0.042 0.000 0.768 45 P CB 1.069 32.791 31.700 0.036 0.000 0.838 46 S N 1.214 116.927 115.700 0.021 0.000 2.382 46 S HA -0.192 4.281 4.470 0.004 0.000 0.228 46 S C 1.941 176.526 174.600 -0.026 0.000 1.027 46 S CA 1.912 60.117 58.200 0.008 0.000 0.991 46 S CB -1.322 61.889 63.200 0.018 0.000 0.823 46 S HN 0.615 nan 8.310 nan 0.000 0.469 47 T N 1.492 116.029 114.554 -0.030 0.000 2.684 47 T HA -0.059 4.293 4.350 0.004 0.000 0.267 47 T C 1.944 176.581 174.700 -0.104 0.000 1.036 47 T CA 1.953 64.021 62.100 -0.052 0.000 1.148 47 T CB -0.995 67.850 68.868 -0.038 0.000 0.863 47 T HN 0.660 nan 8.240 nan 0.000 0.436 48 A N 1.397 124.140 122.820 -0.129 0.000 1.898 48 A HA 0.054 4.377 4.320 0.004 0.000 0.216 48 A C 2.318 179.753 177.584 -0.249 0.000 1.181 48 A CA 1.265 53.145 52.037 -0.263 0.000 0.620 48 A CB -0.623 18.242 19.000 -0.225 0.000 0.819 48 A HN 0.540 nan 8.150 nan 0.000 0.442 49 I N -0.004 120.474 120.570 -0.153 0.000 2.127 49 I HA -0.244 3.928 4.170 0.004 0.000 0.241 49 I C 2.606 178.659 176.117 -0.106 0.000 1.075 49 I CA 1.674 62.895 61.300 -0.131 0.000 1.334 49 I CB -1.264 36.690 38.000 -0.078 0.000 1.040 49 I HN 0.380 nan 8.210 nan 0.000 0.405 50 R N 0.412 120.863 120.500 -0.083 0.000 2.081 50 R HA -0.166 4.176 4.340 0.004 0.000 0.235 50 R C 2.139 178.387 176.300 -0.086 0.000 1.131 50 R CA 1.277 57.337 56.100 -0.066 0.000 0.960 50 R CB -0.239 30.033 30.300 -0.047 0.000 0.856 50 R HN 0.501 nan 8.270 nan 0.000 0.436 51 E N 0.346 120.472 120.200 -0.124 0.000 2.072 51 E HA -0.135 4.217 4.350 0.004 0.000 0.191 51 E C 1.959 178.469 176.600 -0.150 0.000 0.985 51 E CA 0.739 57.058 56.400 -0.135 0.000 0.801 51 E CB 0.055 29.651 29.700 -0.173 0.000 0.750 51 E HN 0.197 nan 8.360 nan 0.000 0.452 52 I N 1.109 121.559 120.570 -0.201 0.000 2.286 52 I HA -0.198 3.975 4.170 0.004 0.000 0.248 52 I C 2.245 178.300 176.117 -0.104 0.000 1.115 52 I CA 1.147 62.340 61.300 -0.177 0.000 1.392 52 I CB -1.109 36.766 38.000 -0.209 0.000 1.065 52 I HN -0.022 nan 8.210 nan 0.000 0.418 53 S N 1.106 116.754 115.700 -0.086 0.000 2.382 53 S HA -0.105 4.368 4.470 0.004 0.000 0.228 53 S C 2.052 176.626 174.600 -0.044 0.000 1.027 53 S CA 1.070 59.237 58.200 -0.055 0.000 0.991 53 S CB -0.352 62.823 63.200 -0.041 0.000 0.823 53 S HN 0.395 nan 8.310 nan 0.000 0.469 54 L N 1.014 122.209 121.223 -0.047 0.000 2.275 54 L HA 0.019 4.362 4.340 0.004 0.000 0.215 54 L C 1.861 178.712 176.870 -0.031 0.000 1.119 54 L CA 0.623 55.441 54.840 -0.036 0.000 0.790 54 L CB -0.523 41.516 42.059 -0.034 0.000 0.919 54 L HN 0.283 nan 8.230 nan 0.000 0.443 55 L N -0.537 120.668 121.223 -0.030 0.000 2.291 55 L HA -0.127 4.216 4.340 0.004 0.000 0.214 55 L C 2.355 179.230 176.870 0.008 0.000 1.120 55 L CA 0.844 55.684 54.840 -0.000 0.000 0.799 55 L CB -0.460 41.608 42.059 0.015 0.000 0.925 55 L HN 0.233 nan 8.230 nan 0.000 0.446 56 K N 0.330 120.722 120.400 -0.015 0.000 2.209 56 K HA -0.157 4.165 4.320 0.004 0.000 0.204 56 K C 1.631 178.230 176.600 -0.002 0.000 1.048 56 K CA 1.055 57.334 56.287 -0.013 0.000 0.940 56 K CB -0.001 32.484 32.500 -0.026 0.000 0.729 56 K HN 0.427 nan 8.250 nan 0.000 0.451 57 E N 0.474 120.670 120.200 -0.007 0.000 2.385 57 E HA -0.058 4.295 4.350 0.004 0.000 0.194 57 E C 0.067 176.669 176.600 0.003 0.000 1.013 57 E CA 0.011 56.407 56.400 -0.007 0.000 0.866 57 E CB 0.216 29.904 29.700 -0.020 0.000 0.832 57 E HN 0.027 nan 8.360 nan 0.000 0.500 58 L N 2.674 123.907 121.223 0.016 0.000 2.384 58 L HA 0.121 4.463 4.340 0.004 0.000 0.258 58 L C -1.067 175.896 176.870 0.155 0.000 1.266 58 L CA 0.330 55.226 54.840 0.093 0.000 1.162 58 L CB -0.664 41.422 42.059 0.046 0.000 1.375 58 L HN -0.122 nan 8.230 nan 0.000 0.420 59 N N 2.269 121.020 118.700 0.086 0.000 2.408 59 N HA 0.536 5.278 4.740 0.004 0.000 0.280 59 N C -1.184 174.133 175.510 -0.322 0.000 1.002 59 N CA -0.673 52.342 53.050 -0.059 0.000 0.907 59 N CB 1.067 39.525 38.487 -0.048 0.000 1.161 59 N HN 0.499 nan 8.380 nan 0.000 0.488 60 H N 1.076 119.877 119.070 -0.448 0.000 3.046 60 H HA 0.281 4.839 4.556 0.004 0.000 0.361 60 H C -2.204 172.938 175.328 -0.309 0.000 1.235 60 H CA -1.630 54.050 56.048 -0.612 0.000 1.146 60 H CB 2.036 31.182 29.762 -1.027 0.000 1.859 60 H HN 0.288 nan 8.280 nan 0.000 0.548 61 P HA -0.063 nan 4.420 nan 0.000 0.222 61 P C -0.268 176.963 177.300 -0.114 0.000 1.147 61 P CA 1.113 64.019 63.100 -0.322 0.000 0.790 61 P CB 0.275 31.744 31.700 -0.386 0.000 0.780 62 N N -0.670 118.095 118.700 0.109 0.000 2.273 62 N HA 0.150 4.892 4.740 0.004 0.000 0.231 62 N C -0.377 175.178 175.510 0.075 0.000 1.134 62 N CA -0.133 52.987 53.050 0.118 0.000 0.856 62 N CB 0.332 38.902 38.487 0.139 0.000 1.068 62 N HN 0.027 nan 8.380 nan 0.000 0.510 63 I N 1.368 121.972 120.570 0.057 0.000 2.447 63 I HA 0.220 4.393 4.170 0.004 0.000 0.287 63 I C 0.057 176.207 176.117 0.055 0.000 1.023 63 I CA -0.999 60.327 61.300 0.044 0.000 1.083 63 I CB 1.666 39.673 38.000 0.013 0.000 1.245 63 I HN -0.242 nan 8.210 nan 0.000 0.434 64 V N 6.552 126.507 119.914 0.069 0.000 2.475 64 V HA -0.073 4.050 4.120 0.004 0.000 0.292 64 V C 1.032 177.234 176.094 0.179 0.000 1.003 64 V CA 0.027 62.374 62.300 0.078 0.000 1.120 64 V CB -0.111 31.711 31.823 -0.001 0.000 0.937 64 V HN 0.668 nan 8.190 nan 0.000 0.476 65 K N 4.657 125.150 120.400 0.154 0.000 2.451 65 K HA 0.145 4.467 4.320 0.004 0.000 0.280 65 K C -0.381 176.361 176.600 0.235 0.000 1.020 65 K CA -0.619 55.760 56.287 0.152 0.000 1.008 65 K CB 0.465 33.016 32.500 0.085 0.000 0.917 65 K HN 0.531 nan 8.250 nan 0.000 0.478 66 L N 6.853 128.168 121.223 0.153 0.000 2.283 66 L HA 0.144 4.487 4.340 0.004 0.000 0.287 66 L C 0.406 177.223 176.870 -0.088 0.000 1.073 66 L CA 0.269 55.064 54.840 -0.075 0.000 0.822 66 L CB 0.593 42.585 42.059 -0.111 0.000 1.186 66 L HN 0.823 nan 8.230 nan 0.000 0.436 67 L N 2.963 124.123 121.223 -0.104 0.000 2.068 67 L HA 0.188 4.531 4.340 0.004 0.000 0.204 67 L C 0.293 177.136 176.870 -0.046 0.000 1.076 67 L CA 0.735 55.555 54.840 -0.034 0.000 0.753 67 L CB -0.159 41.910 42.059 0.017 0.000 0.910 67 L HN 0.628 nan 8.230 nan 0.000 0.439 68 D N -1.783 118.565 120.400 -0.088 0.000 2.609 68 D HA 0.391 5.033 4.640 0.004 0.000 0.239 68 D C -1.378 174.871 176.300 -0.085 0.000 1.229 68 D CA -0.238 53.734 54.000 -0.047 0.000 0.808 68 D CB 3.668 44.484 40.800 0.026 0.000 1.448 68 D HN -0.354 nan 8.370 nan 0.000 0.433 69 V N 1.948 121.840 119.914 -0.037 0.000 2.444 69 V HA 0.508 4.630 4.120 0.004 0.000 0.294 69 V C -0.064 176.063 176.094 0.055 0.000 1.022 69 V CA -0.577 61.711 62.300 -0.020 0.000 0.850 69 V CB 1.574 33.375 31.823 -0.036 0.000 0.992 69 V HN 0.358 nan 8.190 nan 0.000 0.426 70 I N 4.367 125.008 120.570 0.117 0.000 2.382 70 I HA 0.436 4.608 4.170 0.004 0.000 0.286 70 I C -0.380 175.919 176.117 0.303 0.000 1.002 70 I CA -0.343 61.074 61.300 0.196 0.000 1.135 70 I CB 1.330 39.450 38.000 0.200 0.000 1.288 70 I HN 0.654 nan 8.210 nan 0.000 0.448 71 H N 5.842 124.987 119.070 0.124 0.000 2.638 71 H HA 0.572 5.130 4.556 0.004 0.000 0.317 71 H C -1.150 174.241 175.328 0.105 0.000 1.006 71 H CA -0.440 55.671 56.048 0.105 0.000 1.222 71 H CB 1.151 30.948 29.762 0.058 0.000 1.419 71 H HN 0.711 nan 8.280 nan 0.000 0.489 72 T N 1.128 115.773 114.554 0.153 0.000 2.932 72 T HA 0.139 4.491 4.350 0.004 0.000 0.318 72 T C -0.047 174.682 174.700 0.048 0.000 1.265 72 T CA -1.142 60.988 62.100 0.050 0.000 1.036 72 T CB 1.755 70.683 68.868 0.099 0.000 1.209 72 T HN 0.649 nan 8.240 nan 0.000 0.484 73 E N 1.323 121.519 120.200 -0.007 0.000 2.294 73 E HA -0.232 4.121 4.350 0.004 0.000 0.228 73 E C 0.049 176.649 176.600 -0.001 0.000 1.253 73 E CA 0.567 56.969 56.400 0.002 0.000 0.716 73 E CB -1.704 28.018 29.700 0.037 0.000 1.184 73 E HN 0.661 nan 8.360 nan 0.000 0.374 74 N N 0.059 118.719 118.700 -0.066 0.000 2.704 74 N HA -0.248 4.495 4.740 0.004 0.000 0.259 74 N C -0.446 175.129 175.510 0.109 0.000 0.957 74 N CA 1.990 55.012 53.050 -0.047 0.000 0.804 74 N CB -0.520 37.948 38.487 -0.030 0.000 0.917 74 N HN 0.577 nan 8.380 nan 0.000 0.545 75 K N -0.878 119.590 120.400 0.114 0.000 2.295 75 K HA 0.678 5.000 4.320 0.004 0.000 0.239 75 K C -0.443 176.144 176.600 -0.021 0.000 0.991 75 K CA -1.027 55.247 56.287 -0.023 0.000 0.845 75 K CB 2.027 34.438 32.500 -0.148 0.000 1.197 75 K HN -0.036 nan 8.250 nan 0.000 0.441 76 L N 1.548 122.595 121.223 -0.295 0.000 2.365 76 L HA 0.471 4.814 4.340 0.004 0.000 0.273 76 L C -1.863 174.724 176.870 -0.473 0.000 1.000 76 L CA -0.487 54.212 54.840 -0.236 0.000 0.819 76 L CB 1.274 43.225 42.059 -0.180 0.000 1.284 76 L HN 0.606 nan 8.230 nan 0.000 0.418 77 Y N 4.900 125.200 120.300 -0.000 0.000 2.391 77 Y HA 0.631 5.183 4.550 0.003 0.000 0.341 77 Y C -0.680 175.177 175.900 -0.071 0.000 0.965 77 Y CA -0.743 57.337 58.100 -0.033 0.000 1.067 77 Y CB 1.798 40.234 38.460 -0.041 0.000 1.199 77 Y HN 0.332 nan 8.280 nan 0.000 0.450 78 L N 4.319 125.566 121.223 0.040 0.000 2.313 78 L HA 0.652 4.994 4.340 0.004 0.000 0.283 78 L C -0.941 175.771 176.870 -0.265 0.000 1.013 78 L CA -1.180 53.559 54.840 -0.168 0.000 0.816 78 L CB 1.669 43.604 42.059 -0.206 0.000 1.236 78 L HN 0.345 nan 8.230 nan 0.000 0.419 79 V N 3.567 123.268 119.914 -0.355 0.000 2.370 79 V HA 0.451 4.574 4.120 0.004 0.000 0.283 79 V C -0.403 175.490 176.094 -0.335 0.000 1.023 79 V CA -0.301 61.843 62.300 -0.259 0.000 0.857 79 V CB 1.231 32.960 31.823 -0.157 0.000 0.985 79 V HN 0.401 nan 8.190 nan 0.000 0.443 80 F N 1.587 121.550 119.950 0.023 0.000 2.561 80 F HA 0.445 4.975 4.527 0.004 0.000 0.321 80 F C 0.600 176.441 175.800 0.069 0.000 1.065 80 F CA -0.850 57.178 58.000 0.047 0.000 0.934 80 F CB 1.455 40.485 39.000 0.050 0.000 1.215 80 F HN 0.554 nan 8.300 nan 0.000 0.471 81 E N 1.889 122.259 120.200 0.282 0.000 2.467 81 E HA -0.039 4.313 4.350 0.004 0.000 0.264 81 E C -1.459 175.273 176.600 0.221 0.000 1.020 81 E CA -0.140 56.381 56.400 0.201 0.000 0.945 81 E CB 0.596 30.381 29.700 0.142 0.000 0.942 81 E HN 0.479 nan 8.360 nan 0.000 0.449 82 F N 4.388 124.360 119.950 0.037 0.000 2.421 82 F HA 0.451 4.980 4.527 0.003 0.000 0.337 82 F C -1.370 174.391 175.800 -0.065 0.000 1.105 82 F CA -0.756 57.227 58.000 -0.028 0.000 1.049 82 F CB 0.743 39.697 39.000 -0.077 0.000 1.139 82 F HN 0.376 nan 8.300 nan 0.000 0.479 83 L N 5.549 126.249 121.223 -0.872 0.000 2.354 83 L HA 0.345 4.687 4.340 0.004 0.000 0.269 83 L C 0.338 176.508 176.870 -1.168 0.000 1.005 83 L CA -0.441 53.975 54.840 -0.708 0.000 0.819 83 L CB 1.912 43.763 42.059 -0.348 0.000 1.311 83 L HN 0.654 nan 8.230 nan 0.000 0.423 84 H N -0.428 118.289 119.070 -0.588 0.000 2.529 84 H HA 0.139 4.698 4.556 0.004 0.000 0.277 84 H C 0.060 175.250 175.328 -0.230 0.000 0.999 84 H CA 0.727 56.557 56.048 -0.363 0.000 1.256 84 H CB 0.374 30.100 29.762 -0.059 0.000 1.402 84 H HN 0.494 nan 8.280 nan 0.000 0.566 85 Q N 0.437 120.154 119.800 -0.138 0.000 2.482 85 Q HA 0.219 4.562 4.340 0.004 0.000 0.286 85 Q C -1.690 174.236 176.000 -0.125 0.000 1.007 85 Q CA -1.044 54.708 55.803 -0.084 0.000 0.801 85 Q CB 1.996 30.719 28.738 -0.026 0.000 1.455 85 Q HN 0.280 nan 8.270 nan 0.000 0.398 86 D N 0.668 121.023 120.400 -0.075 0.000 2.392 86 D HA 0.203 4.846 4.640 0.004 0.000 0.246 86 D C 0.348 176.636 176.300 -0.020 0.000 1.013 86 D CA -0.733 53.216 54.000 -0.085 0.000 0.993 86 D CB 0.924 41.673 40.800 -0.085 0.000 1.219 86 D HN 0.465 nan 8.370 nan 0.000 0.538 87 L N 0.088 121.289 121.223 -0.037 0.000 2.291 87 L HA 0.040 4.383 4.340 0.004 0.000 0.214 87 L C 1.878 178.814 176.870 0.110 0.000 1.120 87 L CA 1.570 56.447 54.840 0.061 0.000 0.799 87 L CB -0.704 41.349 42.059 -0.011 0.000 0.925 87 L HN 0.496 nan 8.230 nan 0.000 0.446 88 K N 0.258 120.685 120.400 0.044 0.000 2.002 88 K HA -0.149 4.173 4.320 0.004 0.000 0.209 88 K C 1.983 178.626 176.600 0.070 0.000 1.048 88 K CA 1.715 58.033 56.287 0.052 0.000 0.930 88 K CB -0.164 32.344 32.500 0.014 0.000 0.714 88 K HN 0.270 nan 8.250 nan 0.000 0.438 89 K N -0.720 119.719 120.400 0.066 0.000 2.097 89 K HA -0.147 4.175 4.320 0.004 0.000 0.206 89 K C 2.253 178.925 176.600 0.120 0.000 1.049 89 K CA 1.532 57.864 56.287 0.075 0.000 0.933 89 K CB -0.356 32.180 32.500 0.060 0.000 0.717 89 K HN 0.187 nan 8.250 nan 0.000 0.442 90 F N 1.684 121.637 119.950 0.005 0.000 2.113 90 F HA -0.158 4.371 4.527 0.004 0.000 0.297 90 F C 2.380 178.215 175.800 0.059 0.000 1.103 90 F CA 1.273 59.285 58.000 0.021 0.000 1.248 90 F CB -0.026 38.995 39.000 0.035 0.000 0.999 90 F HN -0.096 nan 8.300 nan 0.000 0.475 91 M N 0.036 119.666 119.600 0.050 0.000 2.117 91 M HA -0.241 4.242 4.480 0.004 0.000 0.262 91 M C 1.695 177.963 176.300 -0.052 0.000 1.065 91 M CA 1.724 57.005 55.300 -0.031 0.000 1.114 91 M CB -0.575 32.066 32.600 0.068 0.000 1.361 91 M HN 0.096 nan 8.290 nan 0.000 0.408 92 D N 0.610 121.007 120.400 -0.005 0.000 2.097 92 D HA -0.109 4.533 4.640 0.004 0.000 0.195 92 D C 1.878 178.160 176.300 -0.029 0.000 0.989 92 D CA 1.695 55.694 54.000 -0.001 0.000 0.827 92 D CB -0.231 40.582 40.800 0.022 0.000 0.966 92 D HN 0.345 nan 8.370 nan 0.000 0.456 93 A N -0.028 122.762 122.820 -0.049 0.000 2.121 93 A HA -0.035 4.288 4.320 0.004 0.000 0.218 93 A C 2.090 179.624 177.584 -0.083 0.000 1.154 93 A CA 1.026 53.032 52.037 -0.052 0.000 0.679 93 A CB -0.012 18.962 19.000 -0.042 0.000 0.795 93 A HN 0.088 nan 8.150 nan 0.000 0.458 94 S N -1.096 114.498 115.700 -0.177 0.000 2.554 94 S HA 0.388 4.861 4.470 0.004 0.000 0.226 94 S C 1.751 176.291 174.600 -0.100 0.000 0.980 94 S CA 0.303 58.399 58.200 -0.172 0.000 0.939 94 S CB 0.270 63.236 63.200 -0.389 0.000 0.832 94 S HN 0.705 nan 8.310 nan 0.000 0.486 95 A N 1.081 123.860 122.820 -0.069 0.000 2.019 95 A HA -0.021 4.302 4.320 0.004 0.000 0.219 95 A C 1.878 179.438 177.584 -0.039 0.000 1.164 95 A CA 1.160 53.170 52.037 -0.045 0.000 0.644 95 A CB -0.348 18.635 19.000 -0.027 0.000 0.805 95 A HN 0.429 nan 8.150 nan 0.000 0.449 96 L N -0.540 120.662 121.223 -0.036 0.000 2.131 96 L HA -0.030 4.313 4.340 0.004 0.000 0.206 96 L C 2.684 179.530 176.870 -0.040 0.000 1.087 96 L CA 2.409 57.230 54.840 -0.033 0.000 0.767 96 L CB -0.318 41.726 42.059 -0.025 0.000 0.917 96 L HN 0.594 nan 8.230 nan 0.000 0.441 97 T N -3.914 110.608 114.554 -0.052 0.000 2.985 97 T HA 0.466 4.818 4.350 0.004 0.000 0.254 97 T C 0.897 175.563 174.700 -0.057 0.000 1.021 97 T CA 0.295 62.359 62.100 -0.059 0.000 0.957 97 T CB 0.047 68.866 68.868 -0.081 0.000 1.047 97 T HN 0.456 nan 8.240 nan 0.000 0.511 98 G N 1.457 110.222 108.800 -0.059 0.000 2.731 98 G HA2 -0.097 3.866 3.960 0.004 0.000 0.686 98 G HA3 -0.097 3.866 3.960 0.004 0.000 0.686 98 G C -0.570 174.304 174.900 -0.044 0.000 1.395 98 G CA -0.562 44.510 45.100 -0.047 0.000 0.870 98 G HN 0.662 nan 8.290 nan 0.000 0.591 99 I N 2.883 123.443 120.570 -0.015 0.000 2.533 99 I HA 0.182 4.355 4.170 0.004 0.000 0.284 99 I C -1.383 174.762 176.117 0.046 0.000 1.109 99 I CA -1.437 59.887 61.300 0.040 0.000 1.412 99 I CB 0.764 38.847 38.000 0.138 0.000 1.396 99 I HN 0.283 nan 8.210 nan 0.000 0.543 100 P HA -0.104 nan 4.420 nan 0.000 0.264 100 P C 0.587 177.907 177.300 0.034 0.000 1.179 100 P CA -0.161 62.949 63.100 0.017 0.000 0.763 100 P CB 0.569 32.270 31.700 0.002 0.000 0.806 101 L N 6.687 127.934 121.223 0.039 0.000 2.043 101 L HA -0.126 4.216 4.340 0.004 0.000 0.212 101 L C -0.892 176.001 176.870 0.037 0.000 1.075 101 L CA 2.585 57.467 54.840 0.070 0.000 0.752 101 L CB -2.007 40.097 42.059 0.074 0.000 0.891 101 L HN 0.405 nan 8.230 nan 0.000 0.432 102 P HA -0.163 nan 4.420 nan 0.000 0.218 102 P C 1.815 179.075 177.300 -0.068 0.000 1.148 102 P CA 1.095 64.163 63.100 -0.053 0.000 0.822 102 P CB -0.048 31.618 31.700 -0.057 0.000 0.784 103 L N -1.049 120.124 121.223 -0.082 0.000 2.131 103 L HA -0.016 4.327 4.340 0.004 0.000 0.206 103 L C 2.100 178.835 176.870 -0.225 0.000 1.087 103 L CA 1.452 56.157 54.840 -0.225 0.000 0.767 103 L CB -1.043 40.883 42.059 -0.223 0.000 0.917 103 L HN -0.142 nan 8.230 nan 0.000 0.441 104 I N -0.271 120.302 120.570 0.004 0.000 2.163 104 I HA -0.348 3.825 4.170 0.004 0.000 0.243 104 I C 2.554 178.798 176.117 0.212 0.000 1.085 104 I CA 1.733 63.141 61.300 0.180 0.000 1.347 104 I CB -0.433 37.734 38.000 0.279 0.000 1.044 104 I HN 0.297 nan 8.210 nan 0.000 0.408 105 K N 0.509 121.006 120.400 0.162 0.000 2.057 105 K HA -0.219 4.103 4.320 0.004 0.000 0.207 105 K C 2.363 179.102 176.600 0.233 0.000 1.049 105 K CA 1.828 58.217 56.287 0.169 0.000 0.931 105 K CB -0.110 32.312 32.500 -0.129 0.000 0.714 105 K HN 0.166 nan 8.250 nan 0.000 0.440 106 S N -0.483 115.275 115.700 0.097 0.000 2.368 106 S HA -0.150 4.323 4.470 0.004 0.000 0.225 106 S C 1.895 176.666 174.600 0.285 0.000 1.030 106 S CA 0.920 59.201 58.200 0.135 0.000 0.999 106 S CB -0.369 62.832 63.200 0.002 0.000 0.844 106 S HN 0.388 nan 8.310 nan 0.000 0.459 107 Y N 1.204 121.586 120.300 0.137 0.000 2.145 107 Y HA -0.005 4.547 4.550 0.004 0.000 0.286 107 Y C 2.329 178.295 175.900 0.110 0.000 1.145 107 Y CA 0.605 58.767 58.100 0.104 0.000 1.148 107 Y CB -1.303 37.218 38.460 0.102 0.000 0.981 107 Y HN 0.300 nan 8.280 nan 0.000 0.507 108 L N -0.711 120.699 121.223 0.312 0.000 2.046 108 L HA -0.215 4.127 4.340 0.004 0.000 0.208 108 L C 2.293 179.262 176.870 0.166 0.000 1.077 108 L CA 1.518 56.478 54.840 0.201 0.000 0.747 108 L CB -1.220 40.917 42.059 0.130 0.000 0.896 108 L HN 0.181 nan 8.230 nan 0.000 0.432 109 F N -0.104 119.845 119.950 -0.001 0.000 2.095 109 F HA -0.300 4.229 4.527 0.004 0.000 0.298 109 F C 2.512 178.195 175.800 -0.195 0.000 1.104 109 F CA 1.917 59.689 58.000 -0.380 0.000 1.232 109 F CB -0.048 38.754 39.000 -0.331 0.000 0.987 109 F HN 0.202 nan 8.300 nan 0.000 0.475 110 Q N 0.155 119.969 119.800 0.023 0.000 2.119 110 Q HA -0.177 4.166 4.340 0.004 0.000 0.201 110 Q C 2.250 178.198 176.000 -0.086 0.000 0.972 110 Q CA 1.717 57.491 55.803 -0.048 0.000 0.847 110 Q CB -0.220 28.567 28.738 0.082 0.000 0.903 110 Q HN 0.492 nan 8.270 nan 0.000 0.433 111 L N 0.172 121.371 121.223 -0.039 0.000 2.093 111 L HA -0.175 4.167 4.340 0.004 0.000 0.208 111 L C 2.188 179.002 176.870 -0.094 0.000 1.085 111 L CA 0.800 55.614 54.840 -0.043 0.000 0.755 111 L CB -0.319 41.739 42.059 -0.002 0.000 0.904 111 L HN 0.227 nan 8.230 nan 0.000 0.435 112 L N -0.820 120.317 121.223 -0.143 0.000 2.141 112 L HA -0.212 4.130 4.340 0.004 0.000 0.209 112 L C 2.661 179.379 176.870 -0.255 0.000 1.094 112 L CA 1.117 55.850 54.840 -0.178 0.000 0.763 112 L CB -0.445 41.491 42.059 -0.204 0.000 0.908 112 L HN 0.336 nan 8.230 nan 0.000 0.437 113 Q N -0.264 119.334 119.800 -0.336 0.000 2.050 113 Q HA -0.152 4.191 4.340 0.004 0.000 0.202 113 Q C 2.355 178.153 176.000 -0.336 0.000 0.980 113 Q CA 1.518 57.145 55.803 -0.292 0.000 0.840 113 Q CB -0.447 28.154 28.738 -0.229 0.000 0.898 113 Q HN 0.600 nan 8.270 nan 0.000 0.424 114 G N 1.062 109.673 108.800 -0.315 0.000 2.459 114 G HA2 -0.246 3.717 3.960 0.004 0.000 0.217 114 G HA3 -0.246 3.717 3.960 0.004 0.000 0.217 114 G C 1.410 176.056 174.900 -0.423 0.000 1.183 114 G CA 0.639 45.478 45.100 -0.435 0.000 0.776 114 G HN 0.164 nan 8.290 nan 0.000 0.552 115 L N 0.652 121.690 121.223 -0.308 0.000 2.012 115 L HA -0.133 4.209 4.340 0.004 0.000 0.210 115 L C 3.487 180.075 176.870 -0.471 0.000 1.073 115 L CA 1.238 55.817 54.840 -0.436 0.000 0.748 115 L CB -0.644 41.244 42.059 -0.284 0.000 0.891 115 L HN 0.342 nan 8.230 nan 0.000 0.431 116 A N -0.033 122.637 122.820 -0.250 0.000 1.892 116 A HA -0.307 4.016 4.320 0.004 0.000 0.218 116 A C 2.195 179.709 177.584 -0.116 0.000 1.188 116 A CA 1.913 53.876 52.037 -0.124 0.000 0.631 116 A CB -0.973 17.973 19.000 -0.089 0.000 0.822 116 A HN 0.429 nan 8.150 nan 0.000 0.447 117 F N 0.379 120.130 119.950 -0.331 0.000 2.069 117 F HA -0.278 4.251 4.527 0.004 0.000 0.298 117 F C 2.516 178.242 175.800 -0.123 0.000 1.113 117 F CA 2.122 59.972 58.000 -0.250 0.000 1.214 117 F CB -0.502 38.185 39.000 -0.521 0.000 0.978 117 F HN 0.308 nan 8.300 nan 0.000 0.474 118 C N -0.006 119.075 119.300 -0.365 0.000 2.446 118 C HA -0.168 4.294 4.460 0.004 0.000 0.277 118 C C 2.589 177.540 174.990 -0.066 0.000 1.275 118 C CA 1.412 60.210 59.018 -0.366 0.000 1.727 118 C CB -1.823 25.488 27.740 -0.715 0.000 2.010 118 C HN 0.557 nan 8.230 nan 0.000 0.486 119 H N 0.840 119.862 119.070 -0.081 0.000 2.423 119 H HA -0.121 4.437 4.556 0.004 0.000 0.297 119 H C 2.454 177.733 175.328 -0.082 0.000 1.075 119 H CA 1.442 57.483 56.048 -0.011 0.000 1.342 119 H CB -0.023 29.761 29.762 0.036 0.000 1.395 119 H HN 0.601 nan 8.280 nan 0.000 0.530 120 S N 0.178 115.843 115.700 -0.058 0.000 2.447 120 S HA -0.155 4.318 4.470 0.004 0.000 0.233 120 S C 1.236 175.615 174.600 -0.368 0.000 1.006 120 S CA 1.055 59.133 58.200 -0.204 0.000 0.957 120 S CB -0.268 62.772 63.200 -0.268 0.000 0.773 120 S HN 0.530 nan 8.310 nan 0.000 0.507 121 H N 0.890 119.824 119.070 -0.225 0.000 2.517 121 H HA 0.439 4.998 4.556 0.004 0.000 0.282 121 H C 0.308 175.580 175.328 -0.093 0.000 1.023 121 H CA -0.262 55.663 56.048 -0.204 0.000 1.169 121 H CB 0.252 29.808 29.762 -0.345 0.000 1.454 121 H HN 0.038 nan 8.280 nan 0.000 0.556 122 R N -0.247 120.272 120.500 0.031 0.000 3.651 122 R HA -0.126 4.216 4.340 0.004 0.000 0.292 122 R C -1.092 175.270 176.300 0.102 0.000 1.161 122 R CA 0.274 56.406 56.100 0.054 0.000 0.787 122 R CB -2.574 27.739 30.300 0.022 0.000 1.249 122 R HN 0.126 nan 8.270 nan 0.000 0.476 123 V N 2.274 122.284 119.914 0.160 0.000 2.398 123 V HA 0.454 4.577 4.120 0.004 0.000 0.286 123 V C 0.990 177.341 176.094 0.429 0.000 1.026 123 V CA -0.546 61.888 62.300 0.223 0.000 0.868 123 V CB 2.039 33.973 31.823 0.185 0.000 0.982 123 V HN 0.087 nan 8.190 nan 0.000 0.443 124 L N 3.453 124.896 121.223 0.366 0.000 2.334 124 L HA 0.549 4.892 4.340 0.004 0.000 0.270 124 L C 1.168 178.148 176.870 0.184 0.000 1.018 124 L CA -0.814 54.270 54.840 0.406 0.000 0.811 124 L CB 1.496 43.704 42.059 0.248 0.000 1.271 124 L HN 0.668 nan 8.230 nan 0.000 0.443 125 H N 1.657 120.580 119.070 -0.245 0.000 2.320 125 H HA 0.062 4.621 4.556 0.004 0.000 0.309 125 H C 1.385 176.610 175.328 -0.171 0.000 1.057 125 H CA 1.420 57.085 56.048 -0.639 0.000 1.374 125 H CB 0.653 29.742 29.762 -1.121 0.000 1.421 125 H HN 0.646 nan 8.280 nan 0.000 0.532 126 R N -0.089 120.510 120.500 0.164 0.000 3.590 126 R HA -0.183 4.160 4.340 0.004 0.000 0.463 126 R C -0.621 175.771 176.300 0.153 0.000 0.657 126 R CA 1.564 57.758 56.100 0.157 0.000 1.512 126 R CB -1.531 28.879 30.300 0.184 0.000 2.154 126 R HN 0.473 nan 8.270 nan 0.000 0.409 127 D N 0.426 121.008 120.400 0.305 0.000 2.908 127 D HA 0.291 4.933 4.640 0.004 0.000 0.361 127 D C -0.208 176.107 176.300 0.025 0.000 1.416 127 D CA -0.220 53.892 54.000 0.187 0.000 0.796 127 D CB 0.229 41.133 40.800 0.175 0.000 1.185 127 D HN 0.197 nan 8.370 nan 0.000 0.451 128 L N 1.582 122.668 121.223 -0.229 0.000 2.485 128 L HA 0.207 4.550 4.340 0.004 0.000 0.275 128 L C 0.612 177.278 176.870 -0.339 0.000 1.207 128 L CA 0.641 55.177 54.840 -0.507 0.000 0.855 128 L CB 0.411 42.222 42.059 -0.414 0.000 1.114 128 L HN 0.170 nan 8.230 nan 0.000 0.485 129 K N 1.750 121.887 120.400 -0.439 0.000 2.607 129 K HA 0.373 4.696 4.320 0.004 0.000 0.287 129 K C -2.824 173.504 176.600 -0.454 0.000 0.996 129 K CA -1.574 54.320 56.287 -0.655 0.000 0.876 129 K CB 1.234 33.482 32.500 -0.421 0.000 1.496 129 K HN -0.043 nan 8.250 nan 0.000 0.415 130 P HA -0.172 nan 4.420 nan 0.000 0.216 130 P C 0.944 178.155 177.300 -0.147 0.000 1.150 130 P CA 1.437 64.413 63.100 -0.207 0.000 0.837 130 P CB 0.172 31.815 31.700 -0.094 0.000 0.786 131 Q N -0.625 119.089 119.800 -0.144 0.000 2.291 131 Q HA -0.119 4.223 4.340 0.004 0.000 0.206 131 Q C 1.264 177.192 176.000 -0.120 0.000 0.976 131 Q CA 1.122 56.859 55.803 -0.110 0.000 0.875 131 Q CB -0.612 28.067 28.738 -0.099 0.000 0.927 131 Q HN 0.596 nan 8.270 nan 0.000 0.450 132 N N -0.034 118.582 118.700 -0.141 0.000 2.314 132 N HA 0.076 4.819 4.740 0.004 0.000 0.200 132 N C -0.269 175.167 175.510 -0.123 0.000 1.135 132 N CA -0.013 52.969 53.050 -0.114 0.000 0.835 132 N CB 0.351 38.804 38.487 -0.057 0.000 0.989 132 N HN 0.117 nan 8.380 nan 0.000 0.478 133 L N 1.874 123.011 121.223 -0.144 0.000 2.276 133 L HA 0.478 4.820 4.340 0.004 0.000 0.286 133 L C -0.459 176.306 176.870 -0.175 0.000 1.024 133 L CA -0.578 54.171 54.840 -0.152 0.000 0.826 133 L CB 1.527 43.489 42.059 -0.161 0.000 1.211 133 L HN -0.015 nan 8.230 nan 0.000 0.422 134 L N 5.268 126.381 121.223 -0.183 0.000 2.325 134 L HA 0.668 5.010 4.340 0.004 0.000 0.278 134 L C -0.150 176.575 176.870 -0.241 0.000 1.023 134 L CA -0.739 53.978 54.840 -0.205 0.000 0.811 134 L CB 2.002 43.943 42.059 -0.197 0.000 1.249 134 L HN 0.556 nan 8.230 nan 0.000 0.431 135 I N -0.329 120.091 120.570 -0.250 0.000 2.892 135 I HA 0.676 4.849 4.170 0.004 0.000 0.306 135 I C -1.015 174.998 176.117 -0.173 0.000 1.078 135 I CA -0.723 60.416 61.300 -0.267 0.000 1.032 135 I CB 2.252 40.017 38.000 -0.391 0.000 1.229 135 I HN 0.623 nan 8.210 nan 0.000 0.435 136 N N 0.253 118.878 118.700 -0.124 0.000 2.701 136 N HA 0.353 5.095 4.740 0.004 0.000 0.290 136 N C 0.504 175.975 175.510 -0.064 0.000 1.338 136 N CA -0.151 52.861 53.050 -0.064 0.000 0.799 136 N CB 0.638 39.111 38.487 -0.023 0.000 1.491 136 N HN 0.743 nan 8.380 nan 0.000 0.540 137 T N -3.584 110.940 114.554 -0.050 0.000 2.962 137 T HA -0.035 4.318 4.350 0.004 0.000 0.270 137 T C 0.932 175.620 174.700 -0.020 0.000 1.088 137 T CA 1.226 63.299 62.100 -0.045 0.000 1.127 137 T CB -0.262 68.575 68.868 -0.051 0.000 0.883 137 T HN 0.513 nan 8.240 nan 0.000 0.493 138 E N 1.017 121.212 120.200 -0.009 0.000 2.435 138 E HA 0.315 4.667 4.350 0.004 0.000 0.195 138 E C 1.613 178.224 176.600 0.018 0.000 1.029 138 E CA 0.735 57.136 56.400 0.003 0.000 0.865 138 E CB -0.388 29.314 29.700 0.003 0.000 0.833 138 E HN 0.701 nan 8.360 nan 0.000 0.510 139 G N -0.903 107.918 108.800 0.035 0.000 2.163 139 G HA2 -0.205 3.758 3.960 0.004 0.000 0.213 139 G HA3 -0.205 3.758 3.960 0.004 0.000 0.213 139 G C 0.342 175.338 174.900 0.160 0.000 0.991 139 G CA -0.024 45.131 45.100 0.092 0.000 0.653 139 G HN 0.488 nan 8.290 nan 0.000 0.518 140 A N -0.332 122.534 122.820 0.077 0.000 2.286 140 A HA 0.866 5.189 4.320 0.004 0.000 0.286 140 A C -0.008 177.556 177.584 -0.032 0.000 1.097 140 A CA 0.105 52.169 52.037 0.045 0.000 0.821 140 A CB 1.014 20.011 19.000 -0.005 0.000 1.076 140 A HN 1.422 nan 8.150 nan 0.000 0.490 141 I N 0.089 120.607 120.570 -0.087 0.000 2.619 141 I HA 0.511 4.684 4.170 0.004 0.000 0.292 141 I C -1.027 175.009 176.117 -0.136 0.000 1.100 141 I CA -0.544 60.602 61.300 -0.256 0.000 1.043 141 I CB 1.825 39.500 38.000 -0.542 0.000 1.239 141 I HN 0.693 nan 8.210 nan 0.000 0.420 142 K N 6.896 127.216 120.400 -0.133 0.000 2.426 142 K HA 0.560 4.883 4.320 0.004 0.000 0.251 142 K C -1.600 174.974 176.600 -0.043 0.000 0.941 142 K CA -0.809 55.441 56.287 -0.063 0.000 0.808 142 K CB 2.669 35.136 32.500 -0.055 0.000 1.265 142 K HN 0.438 nan 8.250 nan 0.000 0.432 143 L N 2.105 123.350 121.223 0.037 0.000 2.292 143 L HA 0.438 4.781 4.340 0.004 0.000 0.284 143 L C 0.007 176.974 176.870 0.161 0.000 1.065 143 L CA -0.255 54.660 54.840 0.124 0.000 0.806 143 L CB 1.425 43.673 42.059 0.316 0.000 1.175 143 L HN 0.696 nan 8.230 nan 0.000 0.431 144 A N 1.561 124.439 122.820 0.096 0.000 2.320 144 A HA 0.620 4.942 4.320 0.004 0.000 0.334 144 A C -0.036 177.637 177.584 0.147 0.000 1.147 144 A CA -0.420 51.626 52.037 0.015 0.000 0.820 144 A CB 0.665 19.573 19.000 -0.153 0.000 1.218 144 A HN 0.845 nan 8.150 nan 0.000 0.482 145 D N -1.253 119.155 120.400 0.014 0.000 3.041 145 D HA -0.155 4.487 4.640 0.004 0.000 0.220 145 D C -0.448 175.745 176.300 -0.179 0.000 1.157 145 D CA 1.150 55.146 54.000 -0.007 0.000 0.876 145 D CB -2.011 38.806 40.800 0.028 0.000 1.107 145 D HN 0.417 nan 8.370 nan 0.000 0.422 146 F N 0.666 120.573 119.950 -0.071 0.000 2.563 146 F HA 0.348 4.878 4.527 0.005 0.000 0.363 146 F C 2.095 177.841 175.800 -0.091 0.000 1.123 146 F CA 2.105 60.047 58.000 -0.097 0.000 1.307 146 F CB 0.763 39.809 39.000 0.075 0.000 1.115 146 F HN 0.178 nan 8.300 nan 0.000 0.592 147 G N 3.169 111.991 108.800 0.036 0.000 2.212 147 G HA2 -0.323 3.639 3.960 0.004 0.000 0.266 147 G HA3 -0.323 3.639 3.960 0.004 0.000 0.266 147 G C 1.095 175.941 174.900 -0.090 0.000 0.978 147 G CA 0.553 45.668 45.100 0.024 0.000 0.632 147 G HN 0.617 nan 8.290 nan 0.000 0.537 148 L N 0.059 121.201 121.223 -0.136 0.000 2.072 148 L HA 0.097 4.440 4.340 0.004 0.000 0.205 148 L C 3.326 180.090 176.870 -0.177 0.000 1.079 148 L CA 1.670 56.381 54.840 -0.215 0.000 0.752 148 L CB -0.817 41.112 42.059 -0.217 0.000 0.906 148 L HN 0.397 nan 8.230 nan 0.000 0.436 149 A N 0.251 123.067 122.820 -0.007 0.000 1.940 149 A HA -0.256 4.066 4.320 0.004 0.000 0.219 149 A C 2.460 180.087 177.584 0.071 0.000 1.176 149 A CA 1.788 53.921 52.037 0.161 0.000 0.631 149 A CB -0.618 18.490 19.000 0.180 0.000 0.814 149 A HN 0.341 nan 8.150 nan 0.000 0.446 150 R N -0.566 119.936 120.500 0.003 0.000 2.148 150 R HA -0.037 4.305 4.340 0.004 0.000 0.227 150 R C 2.163 178.403 176.300 -0.101 0.000 1.103 150 R CA 1.215 57.305 56.100 -0.018 0.000 0.983 150 R CB -0.285 30.008 30.300 -0.012 0.000 0.874 150 R HN 0.469 nan 8.270 nan 0.000 0.451 151 A N -0.210 122.473 122.820 -0.229 0.000 1.898 151 A HA 0.002 4.325 4.320 0.004 0.000 0.214 151 A C 1.479 178.773 177.584 -0.484 0.000 1.183 151 A CA 0.872 52.639 52.037 -0.451 0.000 0.622 151 A CB -0.179 18.391 19.000 -0.717 0.000 0.824 151 A HN 0.335 nan 8.150 nan 0.000 0.444 152 F N -1.557 118.324 119.950 -0.115 0.000 2.539 152 F HA 0.509 5.040 4.527 0.006 0.000 0.277 152 F C 1.319 177.150 175.800 0.053 0.000 0.925 152 F CA 0.615 58.582 58.000 -0.054 0.000 1.193 152 F CB -0.014 38.921 39.000 -0.108 0.000 1.128 152 F HN 0.461 nan 8.300 nan 0.000 0.740 153 G N -0.217 108.803 108.800 0.368 0.000 2.352 153 G HA2 0.373 4.336 3.960 0.004 0.000 0.302 153 G HA3 0.373 4.336 3.960 0.004 0.000 0.302 153 G C -2.321 172.786 174.900 0.344 0.000 1.370 153 G CA -0.942 44.327 45.100 0.282 0.000 0.918 153 G HN -0.028 nan 8.290 nan 0.000 0.610 154 V N 2.760 122.789 119.914 0.192 0.000 2.407 154 V HA 0.610 4.733 4.120 0.004 0.000 0.291 154 V C -1.361 174.750 176.094 0.028 0.000 1.018 154 V CA -0.969 61.384 62.300 0.089 0.000 0.842 154 V CB 1.323 33.193 31.823 0.078 0.000 0.996 154 V HN 0.833 nan 8.190 nan 0.000 0.426 155 P HA 0.317 nan 4.420 nan 0.000 0.277 155 P C 0.806 178.091 177.300 -0.025 0.000 1.276 155 P CA -0.254 62.833 63.100 -0.021 0.000 0.788 155 P CB 1.224 32.896 31.700 -0.046 0.000 1.114 156 V N -1.170 118.736 119.914 -0.013 0.000 2.374 156 V HA 0.052 4.175 4.120 0.004 0.000 0.241 156 V C 1.111 177.189 176.094 -0.027 0.000 1.034 156 V CA 1.214 63.504 62.300 -0.016 0.000 1.037 156 V CB -0.766 31.054 31.823 -0.005 0.000 0.682 156 V HN 0.435 nan 8.190 nan 0.000 0.463 157 R N 1.390 121.880 120.500 -0.016 0.000 2.589 157 R HA 0.505 4.848 4.340 0.004 0.000 0.293 157 R C 0.236 176.511 176.300 -0.042 0.000 0.963 157 R CA -0.056 56.034 56.100 -0.017 0.000 0.905 157 R CB 1.139 31.459 30.300 0.034 0.000 1.144 157 R HN 0.521 nan 8.270 nan 0.000 0.459 158 T N -1.514 112.997 114.554 -0.072 0.000 2.681 158 T HA -0.056 4.297 4.350 0.004 0.000 0.333 158 T C 1.201 175.849 174.700 -0.086 0.000 1.049 158 T CA -0.090 61.955 62.100 -0.091 0.000 1.002 158 T CB 0.179 68.984 68.868 -0.104 0.000 1.161 158 T HN 0.579 nan 8.240 nan 0.000 0.519 159 Y N 0.716 120.901 120.300 -0.193 0.000 2.421 159 Y HA 0.007 4.560 4.550 0.006 0.000 0.292 159 Y C 2.616 178.293 175.900 -0.372 0.000 1.136 159 Y CA 1.674 59.639 58.100 -0.226 0.000 1.255 159 Y CB -0.692 37.669 38.460 -0.165 0.000 0.991 159 Y HN 0.845 nan 8.280 nan 0.000 0.552 160 T N -3.417 110.892 114.554 -0.408 0.000 3.086 160 T HA 0.075 4.428 4.350 0.004 0.000 0.250 160 T C 0.297 174.749 174.700 -0.412 0.000 1.074 160 T CA 0.605 62.437 62.100 -0.447 0.000 0.988 160 T CB -0.381 68.383 68.868 -0.175 0.000 0.988 160 T HN 0.599 nan 8.240 nan 0.000 0.530 161 H N -0.798 118.192 119.070 -0.132 0.000 3.415 161 H HA -0.121 4.437 4.556 0.002 0.000 0.213 161 H C 0.157 175.437 175.328 -0.080 0.000 1.091 161 H CA 1.039 57.026 56.048 -0.101 0.000 1.182 161 H CB -1.949 27.752 29.762 -0.100 0.000 1.160 161 H HN 0.684 nan 8.280 nan 0.000 0.319 162 E N 1.407 121.589 120.200 -0.030 0.000 2.413 162 E HA 0.267 4.620 4.350 0.004 0.000 0.263 162 E C 0.065 176.635 176.600 -0.050 0.000 1.015 162 E CA -0.113 56.260 56.400 -0.044 0.000 0.916 162 E CB 0.822 30.479 29.700 -0.071 0.000 0.947 162 E HN 0.094 nan 8.360 nan 0.000 0.440 163 V N 5.244 125.123 119.914 -0.058 0.000 2.427 163 V HA 0.027 4.150 4.120 0.004 0.000 0.268 163 V C 0.188 176.221 176.094 -0.101 0.000 1.046 163 V CA -0.473 61.787 62.300 -0.066 0.000 0.970 163 V CB 0.987 32.775 31.823 -0.059 0.000 1.001 163 V HN 0.456 nan 8.190 nan 0.000 0.476 164 V N 4.490 124.349 119.914 -0.091 0.000 2.599 164 V HA 0.017 4.140 4.120 0.004 0.000 0.300 164 V C 1.024 177.042 176.094 -0.126 0.000 1.034 164 V CA 0.375 62.610 62.300 -0.107 0.000 1.115 164 V CB 1.186 32.956 31.823 -0.088 0.000 0.934 164 V HN 0.994 nan 8.190 nan 0.000 0.485 165 T N 5.222 119.672 114.554 -0.175 0.000 2.916 165 T HA 0.281 4.634 4.350 0.004 0.000 0.303 165 T C 0.764 175.408 174.700 -0.093 0.000 1.025 165 T CA -0.090 61.846 62.100 -0.273 0.000 1.142 165 T CB 0.106 68.738 68.868 -0.392 0.000 0.947 165 T HN 0.538 nan 8.240 nan 0.000 0.544 166 L N 3.810 125.007 121.223 -0.043 0.000 2.693 166 L HA 0.211 4.554 4.340 0.004 0.000 0.235 166 L C 1.474 178.465 176.870 0.201 0.000 1.127 166 L CA -0.368 54.524 54.840 0.085 0.000 0.914 166 L CB 0.009 42.120 42.059 0.088 0.000 1.193 166 L HN 0.680 nan 8.230 nan 0.000 0.502 167 W N -0.092 121.143 121.300 -0.108 0.000 2.364 167 W HA -0.163 4.499 4.660 0.004 0.000 0.281 167 W C 1.548 177.807 176.519 -0.433 0.000 1.219 167 W CA 0.629 57.764 57.345 -0.351 0.000 1.220 167 W CB -0.913 28.141 29.460 -0.678 0.000 1.127 167 W HN 0.229 nan 8.180 nan 0.000 0.556 168 Y N -0.916 119.605 120.300 0.369 0.000 2.507 168 Y HA 0.268 4.820 4.550 0.004 0.000 0.254 168 Y C 1.205 177.312 175.900 0.345 0.000 1.171 168 Y CA -0.679 57.624 58.100 0.338 0.000 1.238 168 Y CB -0.467 38.118 38.460 0.208 0.000 1.148 168 Y HN -0.325 nan 8.280 nan 0.000 0.525 169 R N 1.937 122.614 120.500 0.295 0.000 2.347 169 R HA 0.527 4.870 4.340 0.004 0.000 0.304 169 R C 0.221 176.449 176.300 -0.119 0.000 1.072 169 R CA -0.195 55.966 56.100 0.101 0.000 0.980 169 R CB 0.415 30.722 30.300 0.012 0.000 0.986 169 R HN 0.236 nan 8.270 nan 0.000 0.448 170 A N 6.300 128.911 122.820 -0.349 0.000 2.466 170 A HA 0.191 4.513 4.320 0.004 0.000 0.238 170 A C -1.564 175.612 177.584 -0.680 0.000 1.074 170 A CA -1.215 50.221 52.037 -1.002 0.000 0.774 170 A CB 0.096 18.798 19.000 -0.497 0.000 1.015 170 A HN 0.760 nan 8.150 nan 0.000 0.498 171 P HA -0.185 nan 4.420 nan 0.000 0.218 171 P C 1.041 178.428 177.300 0.145 0.000 1.149 171 P CA 1.498 64.490 63.100 -0.180 0.000 0.817 171 P CB 0.040 31.779 31.700 0.066 0.000 0.785 172 E N 0.572 120.886 120.200 0.190 0.000 2.204 172 E HA -0.127 4.226 4.350 0.004 0.000 0.194 172 E C 2.057 178.749 176.600 0.154 0.000 0.989 172 E CA 0.904 57.510 56.400 0.344 0.000 0.824 172 E CB -1.107 28.835 29.700 0.404 0.000 0.756 172 E HN 0.301 nan 8.360 nan 0.000 0.477 173 I N 0.986 121.544 120.570 -0.020 0.000 2.286 173 I HA -0.204 3.968 4.170 0.004 0.000 0.245 173 I C 2.615 178.717 176.117 -0.025 0.000 1.104 173 I CA 0.719 61.962 61.300 -0.095 0.000 1.397 173 I CB -0.202 37.599 38.000 -0.331 0.000 1.072 173 I HN 0.009 nan 8.210 nan 0.000 0.417 174 L N 0.229 121.429 121.223 -0.039 0.000 2.131 174 L HA -0.172 4.170 4.340 0.004 0.000 0.210 174 L C 2.040 178.936 176.870 0.044 0.000 1.092 174 L CA 1.123 55.949 54.840 -0.024 0.000 0.759 174 L CB -0.366 41.649 42.059 -0.074 0.000 0.903 174 L HN 0.282 nan 8.230 nan 0.000 0.435 175 L N -0.307 120.980 121.223 0.107 0.000 2.612 175 L HA 0.171 4.513 4.340 0.004 0.000 0.230 175 L C 1.335 178.275 176.870 0.117 0.000 1.140 175 L CA 0.426 55.358 54.840 0.152 0.000 0.896 175 L CB -0.338 41.827 42.059 0.178 0.000 1.065 175 L HN 0.467 nan 8.230 nan 0.000 0.447 176 G N -0.525 108.334 108.800 0.097 0.000 2.141 176 G HA2 -0.313 3.650 3.960 0.004 0.000 0.242 176 G HA3 -0.313 3.650 3.960 0.004 0.000 0.242 176 G C 0.369 175.328 174.900 0.098 0.000 0.982 176 G CA 0.026 45.177 45.100 0.085 0.000 0.662 176 G HN 0.369 nan 8.290 nan 0.000 0.527 177 C N 1.245 120.633 119.300 0.146 0.000 2.638 177 C HA 0.501 4.964 4.460 0.004 0.000 0.410 177 C C 1.930 177.016 174.990 0.161 0.000 1.404 177 C CA 0.261 59.384 59.018 0.175 0.000 1.651 177 C CB 0.193 28.085 27.740 0.254 0.000 2.495 177 C HN 0.408 nan 8.230 nan 0.000 0.606 178 K N 3.994 124.379 120.400 -0.026 0.000 2.314 178 K HA 0.044 4.367 4.320 0.004 0.000 0.198 178 K C 0.158 176.427 176.600 -0.552 0.000 1.045 178 K CA 1.318 57.424 56.287 -0.302 0.000 0.988 178 K CB -0.082 32.058 32.500 -0.600 0.000 0.783 178 K HN 0.871 nan 8.250 nan 0.000 0.484 179 Y N 1.238 121.480 120.300 -0.096 0.000 2.685 179 Y HA 0.139 4.692 4.550 0.005 0.000 0.339 179 Y C -0.160 175.660 175.900 -0.134 0.000 0.961 179 Y CA -1.622 56.369 58.100 -0.182 0.000 1.330 179 Y CB -0.474 37.945 38.460 -0.068 0.000 1.269 179 Y HN -0.053 nan 8.280 nan 0.000 0.566 180 Y N -0.683 119.700 120.300 0.138 0.000 2.385 180 Y HA 0.434 4.987 4.550 0.005 0.000 0.346 180 Y C 0.679 176.639 175.900 0.100 0.000 1.270 180 Y CA -1.073 57.097 58.100 0.117 0.000 1.472 180 Y CB 0.264 38.776 38.460 0.087 0.000 1.354 180 Y HN 0.163 nan 8.280 nan 0.000 0.611 181 S N -0.820 115.048 115.700 0.280 0.000 2.801 181 S HA 0.313 4.786 4.470 0.004 0.000 0.312 181 S C 1.066 175.730 174.600 0.106 0.000 1.112 181 S CA -0.220 58.067 58.200 0.145 0.000 0.943 181 S CB 0.724 63.982 63.200 0.097 0.000 1.269 181 S HN 0.974 nan 8.310 nan 0.000 0.558 182 T N -1.640 112.879 114.554 -0.057 0.000 2.897 182 T HA -0.044 4.309 4.350 0.004 0.000 0.271 182 T C 1.945 176.566 174.700 -0.131 0.000 1.084 182 T CA 1.273 63.170 62.100 -0.339 0.000 1.123 182 T CB -1.149 67.237 68.868 -0.803 0.000 0.865 182 T HN 0.982 nan 8.240 nan 0.000 0.496 183 A N 1.823 124.654 122.820 0.018 0.000 2.076 183 A HA 0.036 4.359 4.320 0.004 0.000 0.220 183 A C 2.684 180.375 177.584 0.178 0.000 1.160 183 A CA 1.723 53.831 52.037 0.117 0.000 0.653 183 A CB -1.136 17.932 19.000 0.113 0.000 0.801 183 A HN 0.894 nan 8.150 nan 0.000 0.455 184 V N -2.194 117.817 119.914 0.161 0.000 2.515 184 V HA -0.191 3.931 4.120 0.004 0.000 0.250 184 V C 1.626 177.859 176.094 0.231 0.000 1.058 184 V CA 2.375 64.768 62.300 0.155 0.000 1.064 184 V CB -0.734 31.112 31.823 0.039 0.000 0.675 184 V HN 0.392 nan 8.190 nan 0.000 0.461 185 D N 0.518 121.069 120.400 0.253 0.000 2.183 185 D HA -0.015 4.628 4.640 0.004 0.000 0.203 185 D C 2.211 178.677 176.300 0.276 0.000 0.969 185 D CA 1.206 55.373 54.000 0.278 0.000 0.842 185 D CB -0.068 40.990 40.800 0.431 0.000 0.957 185 D HN 0.408 nan 8.370 nan 0.000 0.484 186 I N 0.541 121.290 120.570 0.299 0.000 2.226 186 I HA -0.228 3.945 4.170 0.004 0.000 0.245 186 I C 2.370 178.630 176.117 0.238 0.000 1.100 186 I CA 0.816 62.261 61.300 0.242 0.000 1.374 186 I CB -1.000 37.134 38.000 0.223 0.000 1.057 186 I HN 0.279 nan 8.210 nan 0.000 0.413 187 W N 2.151 123.519 121.300 0.113 0.000 2.333 187 W HA -0.242 4.420 4.660 0.004 0.000 0.316 187 W C 2.600 179.209 176.519 0.150 0.000 1.215 187 W CA 2.035 59.448 57.345 0.114 0.000 1.278 187 W CB -0.419 29.097 29.460 0.094 0.000 1.154 187 W HN 0.107 nan 8.180 nan 0.000 0.486 188 S N 1.260 117.222 115.700 0.437 0.000 2.370 188 S HA -0.239 4.233 4.470 0.004 0.000 0.226 188 S C 1.698 176.415 174.600 0.195 0.000 1.033 188 S CA 1.578 59.991 58.200 0.355 0.000 1.011 188 S CB -0.889 62.461 63.200 0.250 0.000 0.852 188 S HN 0.242 nan 8.310 nan 0.000 0.457 189 L N 2.176 123.482 121.223 0.138 0.000 2.093 189 L HA 0.089 4.431 4.340 0.004 0.000 0.208 189 L C 2.288 179.228 176.870 0.117 0.000 1.085 189 L CA 1.797 56.696 54.840 0.100 0.000 0.755 189 L CB -1.416 40.697 42.059 0.090 0.000 0.904 189 L HN 0.301 nan 8.230 nan 0.000 0.435 190 G N -1.152 107.689 108.800 0.068 0.000 2.446 190 G HA2 -0.304 3.658 3.960 0.004 0.000 0.217 190 G HA3 -0.304 3.658 3.960 0.004 0.000 0.217 190 G C 1.633 176.518 174.900 -0.024 0.000 1.168 190 G CA 1.112 46.232 45.100 0.033 0.000 0.771 190 G HN 0.527 nan 8.290 nan 0.000 0.551 191 C N 0.270 119.523 119.300 -0.080 0.000 2.429 191 C HA 0.026 4.489 4.460 0.004 0.000 0.277 191 C C 2.856 177.915 174.990 0.116 0.000 1.262 191 C CA 0.548 59.535 59.018 -0.051 0.000 1.733 191 C CB -0.992 26.825 27.740 0.128 0.000 2.010 191 C HN 0.480 nan 8.230 nan 0.000 0.483 192 I N -0.017 120.682 120.570 0.215 0.000 2.202 192 I HA -0.218 3.955 4.170 0.004 0.000 0.242 192 I C 2.394 178.635 176.117 0.207 0.000 1.091 192 I CA 1.693 63.111 61.300 0.196 0.000 1.368 192 I CB -0.590 37.458 38.000 0.080 0.000 1.058 192 I HN 0.373 nan 8.210 nan 0.000 0.410 193 F N 1.874 121.838 119.950 0.025 0.000 2.065 193 F HA -0.369 4.160 4.527 0.004 0.000 0.298 193 F C 2.605 178.388 175.800 -0.028 0.000 1.112 193 F CA 1.476 59.487 58.000 0.018 0.000 1.212 193 F CB -0.048 38.942 39.000 -0.016 0.000 0.975 193 F HN 0.062 nan 8.300 nan 0.000 0.476 194 A N -0.119 122.581 122.820 -0.199 0.000 1.940 194 A HA -0.297 4.026 4.320 0.004 0.000 0.219 194 A C 2.083 179.540 177.584 -0.213 0.000 1.176 194 A CA 2.001 53.816 52.037 -0.370 0.000 0.631 194 A CB -1.011 17.746 19.000 -0.405 0.000 0.814 194 A HN 0.656 nan 8.150 nan 0.000 0.446 195 E N -0.816 119.335 120.200 -0.083 0.000 2.106 195 E HA -0.139 4.214 4.350 0.004 0.000 0.192 195 E C 2.063 178.673 176.600 0.018 0.000 0.984 195 E CA 1.036 57.420 56.400 -0.026 0.000 0.806 195 E CB -0.177 29.576 29.700 0.089 0.000 0.750 195 E HN 0.655 nan 8.360 nan 0.000 0.458 196 M N 0.007 119.657 119.600 0.083 0.000 2.117 196 M HA -0.168 4.315 4.480 0.004 0.000 0.262 196 M C 2.268 178.606 176.300 0.063 0.000 1.065 196 M CA 1.076 56.450 55.300 0.123 0.000 1.114 196 M CB -0.009 32.734 32.600 0.239 0.000 1.361 196 M HN 0.106 nan 8.290 nan 0.000 0.408 197 V N 0.033 119.947 119.914 0.001 0.000 2.323 197 V HA -0.210 3.913 4.120 0.004 0.000 0.244 197 V C 2.540 178.589 176.094 -0.074 0.000 1.041 197 V CA 2.311 64.581 62.300 -0.049 0.000 1.025 197 V CB -1.057 30.658 31.823 -0.181 0.000 0.656 197 V HN 0.624 nan 8.190 nan 0.000 0.451 198 T N -2.847 111.640 114.554 -0.111 0.000 3.054 198 T HA 0.010 4.362 4.350 0.004 0.000 0.259 198 T C 1.091 175.741 174.700 -0.084 0.000 1.092 198 T CA 0.416 62.447 62.100 -0.115 0.000 1.121 198 T CB -0.092 68.677 68.868 -0.164 0.000 0.912 198 T HN 0.495 nan 8.240 nan 0.000 0.489 199 R N -0.097 120.367 120.500 -0.061 0.000 3.774 199 R HA -0.093 4.250 4.340 0.004 0.000 0.320 199 R C -0.037 176.233 176.300 -0.051 0.000 1.175 199 R CA 0.554 56.630 56.100 -0.040 0.000 0.849 199 R CB -2.012 28.266 30.300 -0.037 0.000 1.365 199 R HN 0.488 nan 8.270 nan 0.000 0.502 200 R N 0.049 120.500 120.500 -0.082 0.000 2.626 200 R HA 0.598 4.941 4.340 0.004 0.000 0.274 200 R C -0.883 175.320 176.300 -0.162 0.000 1.031 200 R CA -0.015 56.017 56.100 -0.114 0.000 0.898 200 R CB 1.717 31.930 30.300 -0.145 0.000 1.222 200 R HN 0.163 nan 8.270 nan 0.000 0.455 201 A N 3.002 125.705 122.820 -0.196 0.000 2.483 201 A HA 0.037 4.360 4.320 0.004 0.000 0.238 201 A C 0.895 178.231 177.584 -0.413 0.000 1.070 201 A CA -0.189 51.684 52.037 -0.274 0.000 0.770 201 A CB 0.324 19.028 19.000 -0.494 0.000 1.008 201 A HN 0.720 nan 8.150 nan 0.000 0.497 202 L N 1.687 122.624 121.223 -0.477 0.000 2.023 202 L HA 0.173 4.516 4.340 0.004 0.000 0.205 202 L C 0.521 176.902 176.870 -0.814 0.000 1.073 202 L CA 1.788 56.181 54.840 -0.746 0.000 0.745 202 L CB -0.341 41.135 42.059 -0.973 0.000 0.900 202 L HN 0.634 nan 8.230 nan 0.000 0.435 203 F N 1.235 120.966 119.950 -0.365 0.000 2.550 203 F HA 0.358 4.888 4.527 0.004 0.000 0.348 203 F C -2.034 173.414 175.800 -0.587 0.000 1.219 203 F CA -1.693 56.093 58.000 -0.357 0.000 1.203 203 F CB 0.710 39.610 39.000 -0.167 0.000 1.436 203 F HN 0.033 nan 8.300 nan 0.000 0.541 204 P HA 0.123 nan 4.420 nan 0.000 0.225 204 P C 0.478 177.411 177.300 -0.612 0.000 1.813 204 P CA 0.225 62.387 63.100 -1.563 0.000 1.013 204 P CB 0.364 31.140 31.700 -1.541 0.000 1.961 205 G N 2.214 110.901 108.800 -0.188 0.000 2.483 205 G HA2 0.162 4.125 3.960 0.004 0.000 0.248 205 G HA3 0.162 4.125 3.960 0.004 0.000 0.248 205 G C 0.486 175.523 174.900 0.229 0.000 1.248 205 G CA -0.381 44.741 45.100 0.037 0.000 0.838 205 G HN 0.332 nan 8.290 nan 0.000 0.566 206 D N -1.572 118.896 120.400 0.114 0.000 2.469 206 D HA 0.130 4.772 4.640 0.004 0.000 0.215 206 D C 0.730 177.057 176.300 0.045 0.000 1.154 206 D CA 0.221 54.294 54.000 0.122 0.000 0.832 206 D CB 0.270 41.131 40.800 0.102 0.000 1.008 206 D HN 0.465 nan 8.370 nan 0.000 0.506 207 S N -1.435 114.270 115.700 0.009 0.000 2.596 207 S HA 0.306 4.779 4.470 0.004 0.000 0.270 207 S C 0.507 175.064 174.600 -0.072 0.000 1.155 207 S CA -0.764 57.416 58.200 -0.034 0.000 0.827 207 S CB 1.882 65.051 63.200 -0.051 0.000 1.130 207 S HN -0.135 nan 8.310 nan 0.000 0.467 208 E N 0.016 120.163 120.200 -0.089 0.000 2.077 208 E HA -0.123 4.229 4.350 0.004 0.000 0.193 208 E C 1.502 177.961 176.600 -0.234 0.000 0.989 208 E CA 1.390 57.715 56.400 -0.124 0.000 0.800 208 E CB -0.235 29.407 29.700 -0.096 0.000 0.746 208 E HN 0.597 nan 8.360 nan 0.000 0.452 209 I N 1.460 121.857 120.570 -0.289 0.000 2.439 209 I HA -0.192 3.981 4.170 0.004 0.000 0.251 209 I C 1.861 177.624 176.117 -0.591 0.000 1.139 209 I CA 1.313 62.278 61.300 -0.559 0.000 1.438 209 I CB -0.036 37.633 38.000 -0.552 0.000 1.085 209 I HN -0.043 nan 8.210 nan 0.000 0.427 210 D N -0.574 119.644 120.400 -0.305 0.000 2.144 210 D HA -0.267 4.375 4.640 0.004 0.000 0.200 210 D C 2.140 178.323 176.300 -0.196 0.000 0.978 210 D CA 1.161 55.048 54.000 -0.187 0.000 0.833 210 D CB -0.012 40.735 40.800 -0.088 0.000 0.961 210 D HN 0.326 nan 8.370 nan 0.000 0.470 211 Q N -0.281 119.406 119.800 -0.187 0.000 2.050 211 Q HA -0.094 4.249 4.340 0.004 0.000 0.202 211 Q C 2.025 177.849 176.000 -0.293 0.000 0.980 211 Q CA 1.157 56.862 55.803 -0.163 0.000 0.840 211 Q CB -0.629 28.057 28.738 -0.086 0.000 0.898 211 Q HN 0.379 nan 8.270 nan 0.000 0.424 212 L N -0.411 120.564 121.223 -0.413 0.000 2.017 212 L HA -0.072 4.270 4.340 0.004 0.000 0.208 212 L C 2.037 178.448 176.870 -0.766 0.000 1.073 212 L CA 1.790 56.242 54.840 -0.645 0.000 0.745 212 L CB -0.597 41.001 42.059 -0.769 0.000 0.894 212 L HN 0.404 nan 8.230 nan 0.000 0.432 213 F N -1.100 118.432 119.950 -0.696 0.000 2.325 213 F HA -0.145 4.385 4.527 0.005 0.000 0.299 213 F C 2.496 177.956 175.800 -0.566 0.000 1.090 213 F CA 0.118 57.757 58.000 -0.602 0.000 1.392 213 F CB -0.129 38.693 39.000 -0.297 0.000 1.053 213 F HN 0.072 nan 8.300 nan 0.000 0.521 214 R N 0.595 120.941 120.500 -0.257 0.000 2.092 214 R HA -0.106 4.237 4.340 0.004 0.000 0.231 214 R C 2.115 178.229 176.300 -0.309 0.000 1.119 214 R CA 1.128 57.088 56.100 -0.233 0.000 0.970 214 R CB -0.283 29.946 30.300 -0.119 0.000 0.864 214 R HN 0.306 nan 8.270 nan 0.000 0.440 215 I N 0.001 120.255 120.570 -0.527 0.000 2.179 215 I HA -0.299 3.874 4.170 0.004 0.000 0.242 215 I C 1.946 178.076 176.117 0.021 0.000 1.088 215 I CA 1.616 62.520 61.300 -0.660 0.000 1.357 215 I CB -0.345 37.401 38.000 -0.423 0.000 1.051 215 I HN 0.148 nan 8.210 nan 0.000 0.409 216 F N 0.638 120.564 119.950 -0.041 0.000 2.171 216 F HA -0.176 4.354 4.527 0.005 0.000 0.300 216 F C 2.769 178.551 175.800 -0.029 0.000 1.090 216 F CA 0.537 58.607 58.000 0.117 0.000 1.293 216 F CB -0.371 38.772 39.000 0.239 0.000 1.013 216 F HN -0.044 nan 8.300 nan 0.000 0.486 217 R N -0.217 120.150 120.500 -0.221 0.000 2.152 217 R HA -0.094 4.248 4.340 0.004 0.000 0.232 217 R C 1.952 178.191 176.300 -0.101 0.000 1.117 217 R CA 1.663 57.499 56.100 -0.440 0.000 0.981 217 R CB -0.419 29.436 30.300 -0.742 0.000 0.870 217 R HN 0.201 nan 8.270 nan 0.000 0.451 218 T N 0.360 114.922 114.554 0.013 0.000 2.953 218 T HA 0.118 4.471 4.350 0.004 0.000 0.247 218 T C 1.543 176.317 174.700 0.124 0.000 1.029 218 T CA 0.554 62.696 62.100 0.070 0.000 1.144 218 T CB 0.208 69.196 68.868 0.198 0.000 0.870 218 T HN 0.084 nan 8.240 nan 0.000 0.446 219 L N 0.694 122.043 121.223 0.211 0.000 2.592 219 L HA 0.374 4.716 4.340 0.004 0.000 0.227 219 L C 1.057 178.171 176.870 0.407 0.000 1.127 219 L CA -0.256 54.751 54.840 0.279 0.000 0.884 219 L CB -0.367 41.799 42.059 0.178 0.000 1.065 219 L HN 0.431 nan 8.230 nan 0.000 0.457 220 G N 0.217 109.236 108.800 0.366 0.000 2.785 220 G HA2 -0.191 3.772 3.960 0.004 0.000 0.686 220 G HA3 -0.191 3.772 3.960 0.004 0.000 0.686 220 G C -0.243 174.809 174.900 0.253 0.000 1.155 220 G CA -0.875 44.417 45.100 0.320 0.000 0.760 220 G HN -0.059 nan 8.290 nan 0.000 0.624 221 T N 5.111 119.729 114.554 0.105 0.000 2.853 221 T HA 0.440 4.793 4.350 0.004 0.000 0.298 221 T C -1.243 173.223 174.700 -0.390 0.000 0.978 221 T CA 0.320 62.201 62.100 -0.365 0.000 1.152 221 T CB 0.992 69.739 68.868 -0.201 0.000 0.914 221 T HN 0.635 nan 8.240 nan 0.000 0.539 222 P HA 0.274 nan 4.420 nan 0.000 0.271 222 P C -0.881 176.286 177.300 -0.222 0.000 1.218 222 P CA -0.367 62.419 63.100 -0.524 0.000 0.780 222 P CB 0.828 32.080 31.700 -0.746 0.000 0.901 223 D N -0.060 120.275 120.400 -0.107 0.000 2.781 223 D HA 0.169 4.812 4.640 0.004 0.000 0.295 223 D C 0.788 177.050 176.300 -0.064 0.000 1.143 223 D CA -0.579 53.370 54.000 -0.085 0.000 1.076 223 D CB 0.163 40.938 40.800 -0.040 0.000 1.444 223 D HN 0.115 nan 8.370 nan 0.000 0.567 224 E N -0.521 119.629 120.200 -0.083 0.000 2.268 224 E HA -0.036 4.316 4.350 0.004 0.000 0.195 224 E C 1.963 178.567 176.600 0.006 0.000 0.995 224 E CA 0.509 56.874 56.400 -0.059 0.000 0.836 224 E CB -0.051 29.601 29.700 -0.080 0.000 0.763 224 E HN 0.342 nan 8.360 nan 0.000 0.491 225 V N 0.631 120.556 119.914 0.017 0.000 2.270 225 V HA -0.157 3.966 4.120 0.004 0.000 0.245 225 V C 2.383 178.519 176.094 0.069 0.000 1.043 225 V CA 1.477 63.799 62.300 0.037 0.000 1.014 225 V CB -0.440 31.403 31.823 0.033 0.000 0.645 225 V HN 0.121 nan 8.190 nan 0.000 0.447 226 V N -1.745 118.228 119.914 0.099 0.000 2.951 226 V HA 0.005 4.128 4.120 0.004 0.000 0.255 226 V C 0.336 176.565 176.094 0.225 0.000 1.088 226 V CA 0.822 63.208 62.300 0.143 0.000 1.109 226 V CB 0.377 32.312 31.823 0.187 0.000 0.724 226 V HN 0.720 nan 8.190 nan 0.000 0.471 227 W N 2.265 123.558 121.300 -0.012 0.000 2.451 227 W HA 0.489 5.151 4.660 0.004 0.000 0.285 227 W C -3.194 173.300 176.519 -0.041 0.000 1.024 227 W CA -3.290 54.051 57.345 -0.007 0.000 1.421 227 W CB 0.818 30.266 29.460 -0.019 0.000 1.319 227 W HN 0.105 nan 8.180 nan 0.000 0.366 228 P HA 0.274 nan 4.420 nan 0.000 0.267 228 P C 0.841 178.158 177.300 0.030 0.000 1.205 228 P CA 2.038 65.192 63.100 0.091 0.000 0.765 228 P CB 0.926 32.680 31.700 0.089 0.000 0.828 229 G N 1.916 110.644 108.800 -0.120 0.000 2.213 229 G HA2 -0.309 3.653 3.960 0.004 0.000 0.236 229 G HA3 -0.309 3.653 3.960 0.004 0.000 0.236 229 G C 1.024 175.673 174.900 -0.418 0.000 0.991 229 G CA 0.160 45.147 45.100 -0.190 0.000 0.629 229 G HN 0.496 nan 8.290 nan 0.000 0.517 230 V N 1.938 121.437 119.914 -0.693 0.000 2.392 230 V HA -0.123 4.000 4.120 0.004 0.000 0.249 230 V C 3.037 178.598 176.094 -0.887 0.000 1.059 230 V CA 3.933 65.616 62.300 -1.028 0.000 1.051 230 V CB -0.539 30.582 31.823 -1.169 0.000 0.658 230 V HN 1.144 nan 8.190 nan 0.000 0.455 231 T N -1.973 112.046 114.554 -0.892 0.000 3.113 231 T HA -0.065 4.288 4.350 0.004 0.000 0.263 231 T C 1.485 175.851 174.700 -0.557 0.000 1.143 231 T CA 1.201 62.575 62.100 -1.211 0.000 1.090 231 T CB -0.439 67.956 68.868 -0.789 0.000 0.922 231 T HN 0.712 nan 8.240 nan 0.000 0.521 232 S N 0.284 115.771 115.700 -0.355 0.000 2.540 232 S HA 0.384 4.856 4.470 0.004 0.000 0.218 232 S C 0.776 175.309 174.600 -0.112 0.000 0.977 232 S CA -0.749 57.348 58.200 -0.171 0.000 0.918 232 S CB -0.537 62.584 63.200 -0.131 0.000 0.806 232 S HN 0.435 nan 8.310 nan 0.000 0.496 233 M N 1.828 121.341 119.600 -0.144 0.000 2.250 233 M HA 0.182 4.665 4.480 0.004 0.000 0.325 233 M C -1.593 174.726 176.300 0.033 0.000 1.084 233 M CA -1.435 53.836 55.300 -0.049 0.000 1.161 233 M CB -0.329 32.225 32.600 -0.077 0.000 1.481 233 M HN -0.058 nan 8.290 nan 0.000 0.449 234 P HA -0.160 nan 4.420 nan 0.000 0.216 234 P C 0.245 177.580 177.300 0.057 0.000 1.153 234 P CA 1.490 64.616 63.100 0.044 0.000 0.858 234 P CB 0.141 31.866 31.700 0.042 0.000 0.789 235 D N -3.177 117.278 120.400 0.092 0.000 2.368 235 D HA 0.035 4.678 4.640 0.004 0.000 0.218 235 D C 0.143 176.535 176.300 0.153 0.000 1.112 235 D CA -0.266 53.796 54.000 0.103 0.000 0.834 235 D CB -0.518 40.348 40.800 0.110 0.000 0.953 235 D HN 0.223 nan 8.370 nan 0.000 0.505 236 Y N 2.172 122.478 120.300 0.010 0.000 2.359 236 Y HA 0.178 4.731 4.550 0.004 0.000 0.330 236 Y C -0.066 175.592 175.900 -0.403 0.000 1.143 236 Y CA -0.034 58.023 58.100 -0.072 0.000 1.318 236 Y CB 0.534 38.947 38.460 -0.079 0.000 1.234 236 Y HN -0.373 nan 8.280 nan 0.000 0.522 237 K N 7.582 126.890 120.400 -1.821 0.000 2.397 237 K HA 0.271 4.593 4.320 0.004 0.000 0.253 237 K C -2.390 173.347 176.600 -1.439 0.000 0.932 237 K CA -2.002 53.526 56.287 -1.265 0.000 0.795 237 K CB 1.699 33.641 32.500 -0.931 0.000 1.159 237 K HN 0.376 nan 8.250 nan 0.000 0.424 238 P HA -0.141 nan 4.420 nan 0.000 0.222 238 P C 0.900 178.043 177.300 -0.261 0.000 1.147 238 P CA 1.104 64.039 63.100 -0.275 0.000 0.790 238 P CB 0.254 31.907 31.700 -0.077 0.000 0.780 239 S N -2.450 113.079 115.700 -0.284 0.000 2.603 239 S HA 0.026 4.499 4.470 0.004 0.000 0.220 239 S C 0.546 175.128 174.600 -0.031 0.000 0.967 239 S CA -0.277 57.842 58.200 -0.136 0.000 0.920 239 S CB -1.129 62.017 63.200 -0.091 0.000 0.773 239 S HN -0.157 nan 8.310 nan 0.000 0.529 240 F N 3.653 123.526 119.950 -0.130 0.000 2.572 240 F HA 0.358 4.888 4.527 0.004 0.000 0.370 240 F C -1.981 173.649 175.800 -0.283 0.000 1.103 240 F CA -2.745 55.208 58.000 -0.079 0.000 1.286 240 F CB -0.707 38.311 39.000 0.029 0.000 1.105 240 F HN 0.062 nan 8.300 nan 0.000 0.583 241 P HA 0.057 nan 4.420 nan 0.000 0.269 241 P C -0.894 175.991 177.300 -0.693 0.000 1.215 241 P CA -0.136 62.499 63.100 -0.775 0.000 0.780 241 P CB 0.448 31.241 31.700 -1.513 0.000 0.898 242 K N 2.318 122.387 120.400 -0.551 0.000 2.292 242 K HA 0.265 4.588 4.320 0.004 0.000 0.270 242 K C -0.666 175.765 176.600 -0.282 0.000 1.062 242 K CA -0.276 55.840 56.287 -0.287 0.000 0.916 242 K CB 0.931 33.338 32.500 -0.155 0.000 1.166 242 K HN 0.493 nan 8.250 nan 0.000 0.458 243 W N 1.182 122.468 121.300 -0.023 0.000 2.570 243 W HA 0.428 5.090 4.660 0.005 0.000 0.337 243 W C 0.264 176.800 176.519 0.029 0.000 1.067 243 W CA -1.042 56.307 57.345 0.007 0.000 1.229 243 W CB 1.554 31.032 29.460 0.029 0.000 1.355 243 W HN 0.500 nan 8.180 nan 0.000 0.555 244 A N 2.948 125.927 122.820 0.265 0.000 2.351 244 A HA 0.412 4.734 4.320 0.004 0.000 0.257 244 A C 0.273 177.973 177.584 0.193 0.000 1.087 244 A CA -0.445 51.702 52.037 0.183 0.000 0.798 244 A CB 0.386 19.465 19.000 0.132 0.000 1.033 244 A HN 0.698 nan 8.150 nan 0.000 0.488 245 R N 0.858 121.465 120.500 0.177 0.000 2.641 245 R HA 0.224 4.567 4.340 0.004 0.000 0.269 245 R C -0.427 175.957 176.300 0.140 0.000 1.074 245 R CA -0.260 55.951 56.100 0.185 0.000 1.133 245 R CB 0.384 30.812 30.300 0.213 0.000 1.029 245 R HN 0.790 nan 8.270 nan 0.000 0.488 246 Q N 1.535 121.404 119.800 0.116 0.000 2.204 246 Q HA 0.218 4.560 4.340 0.004 0.000 0.254 246 Q C -0.848 175.219 176.000 0.112 0.000 0.981 246 Q CA -0.588 55.259 55.803 0.074 0.000 0.897 246 Q CB 1.233 29.974 28.738 0.006 0.000 1.273 246 Q HN 0.619 nan 8.270 nan 0.000 0.464 247 D N 0.647 121.103 120.400 0.094 0.000 2.302 247 D HA 0.096 4.739 4.640 0.004 0.000 0.248 247 D C 0.746 177.137 176.300 0.151 0.000 1.094 247 D CA -0.005 54.087 54.000 0.154 0.000 0.897 247 D CB 0.663 41.519 40.800 0.092 0.000 1.200 247 D HN 0.425 nan 8.370 nan 0.000 0.429 248 F N 0.885 120.807 119.950 -0.047 0.000 2.269 248 F HA -0.234 4.295 4.527 0.005 0.000 0.301 248 F C 2.731 178.473 175.800 -0.096 0.000 1.082 248 F CA 0.846 58.792 58.000 -0.089 0.000 1.360 248 F CB 0.030 38.964 39.000 -0.110 0.000 1.041 248 F HN 0.331 nan 8.300 nan 0.000 0.512 249 S N -0.018 115.740 115.700 0.095 0.000 2.419 249 S HA -0.276 4.197 4.470 0.004 0.000 0.235 249 S C 1.852 176.435 174.600 -0.029 0.000 1.019 249 S CA 1.419 59.631 58.200 0.020 0.000 0.982 249 S CB -0.454 62.760 63.200 0.023 0.000 0.789 249 S HN 0.469 nan 8.310 nan 0.000 0.490 250 K N 0.475 120.849 120.400 -0.042 0.000 2.262 250 K HA 0.180 4.503 4.320 0.004 0.000 0.200 250 K C 1.653 178.172 176.600 -0.134 0.000 1.049 250 K CA 0.695 56.938 56.287 -0.072 0.000 0.979 250 K CB 0.069 32.535 32.500 -0.056 0.000 0.773 250 K HN 0.323 nan 8.250 nan 0.000 0.474 251 V N 0.683 120.476 119.914 -0.202 0.000 2.535 251 V HA -0.062 4.061 4.120 0.004 0.000 0.246 251 V C 1.031 176.940 176.094 -0.308 0.000 1.045 251 V CA 1.046 63.158 62.300 -0.313 0.000 1.058 251 V CB 0.913 32.417 31.823 -0.532 0.000 0.689 251 V HN 0.283 nan 8.190 nan 0.000 0.461 252 V N -3.611 116.148 119.914 -0.258 0.000 2.575 252 V HA 0.433 4.556 4.120 0.004 0.000 0.281 252 V C -1.705 174.289 176.094 -0.166 0.000 1.087 252 V CA -1.409 60.744 62.300 -0.245 0.000 1.193 252 V CB 0.383 32.013 31.823 -0.322 0.000 1.426 252 V HN 0.159 nan 8.190 nan 0.000 0.623 253 P HA -0.176 nan 4.420 nan 0.000 0.221 253 P C -0.933 176.328 177.300 -0.066 0.000 1.160 253 P CA 2.762 65.812 63.100 -0.084 0.000 0.933 253 P CB -1.222 30.433 31.700 -0.076 0.000 0.793 254 P HA -0.077 nan 4.420 nan 0.000 0.218 254 P C 0.781 178.061 177.300 -0.032 0.000 1.148 254 P CA 0.530 63.604 63.100 -0.043 0.000 0.822 254 P CB -0.341 31.334 31.700 -0.041 0.000 0.784 255 L N 2.128 123.315 121.223 -0.060 0.000 2.525 255 L HA -0.002 4.341 4.340 0.004 0.000 0.278 255 L C 0.465 177.327 176.870 -0.013 0.000 1.218 255 L CA -0.024 54.788 54.840 -0.046 0.000 0.878 255 L CB -0.445 41.519 42.059 -0.159 0.000 1.127 255 L HN -0.010 nan 8.230 nan 0.000 0.492 256 D N 1.812 122.238 120.400 0.044 0.000 2.384 256 D HA 0.029 4.672 4.640 0.004 0.000 0.244 256 D C 0.796 177.119 176.300 0.038 0.000 1.251 256 D CA -0.224 53.809 54.000 0.055 0.000 0.961 256 D CB 0.419 41.279 40.800 0.100 0.000 1.116 256 D HN 0.592 nan 8.370 nan 0.000 0.484 257 E N -0.406 119.818 120.200 0.041 0.000 2.153 257 E HA -0.204 4.149 4.350 0.004 0.000 0.194 257 E C 1.060 177.691 176.600 0.053 0.000 0.988 257 E CA 1.435 57.852 56.400 0.028 0.000 0.811 257 E CB -0.284 29.431 29.700 0.026 0.000 0.746 257 E HN 0.466 nan 8.360 nan 0.000 0.466 258 D N -0.615 119.861 120.400 0.126 0.000 2.104 258 D HA -0.131 4.512 4.640 0.004 0.000 0.194 258 D C 1.850 178.174 176.300 0.039 0.000 0.994 258 D CA 1.575 55.717 54.000 0.236 0.000 0.830 258 D CB -0.646 40.385 40.800 0.385 0.000 0.959 258 D HN 0.396 nan 8.370 nan 0.000 0.452 259 G N 0.819 109.532 108.800 -0.145 0.000 2.418 259 G HA2 -0.261 3.702 3.960 0.004 0.000 0.217 259 G HA3 -0.261 3.702 3.960 0.004 0.000 0.217 259 G C 1.744 176.422 174.900 -0.371 0.000 1.158 259 G CA 0.344 45.010 45.100 -0.724 0.000 0.771 259 G HN 0.217 nan 8.290 nan 0.000 0.545 260 R N 0.301 120.683 120.500 -0.196 0.000 2.081 260 R HA -0.050 4.293 4.340 0.004 0.000 0.235 260 R C 2.918 179.084 176.300 -0.224 0.000 1.131 260 R CA 1.378 57.396 56.100 -0.135 0.000 0.960 260 R CB -0.514 29.760 30.300 -0.044 0.000 0.856 260 R HN 0.417 nan 8.270 nan 0.000 0.436 261 S N 1.154 116.756 115.700 -0.163 0.000 2.359 261 S HA -0.149 4.324 4.470 0.004 0.000 0.224 261 S C 1.951 176.414 174.600 -0.227 0.000 1.035 261 S CA 1.239 59.363 58.200 -0.127 0.000 1.018 261 S CB -0.196 63.065 63.200 0.102 0.000 0.876 261 S HN 0.257 nan 8.310 nan 0.000 0.448 262 L N 1.285 122.224 121.223 -0.472 0.000 2.046 262 L HA 0.065 4.408 4.340 0.004 0.000 0.208 262 L C 2.179 178.874 176.870 -0.291 0.000 1.077 262 L CA 1.765 56.211 54.840 -0.658 0.000 0.747 262 L CB -0.947 40.529 42.059 -0.972 0.000 0.896 262 L HN 0.461 nan 8.230 nan 0.000 0.432 263 L N -0.393 120.725 121.223 -0.174 0.000 2.046 263 L HA -0.183 4.160 4.340 0.004 0.000 0.208 263 L C 2.798 179.598 176.870 -0.117 0.000 1.077 263 L CA 2.153 56.964 54.840 -0.048 0.000 0.747 263 L CB -0.994 41.042 42.059 -0.038 0.000 0.896 263 L HN 0.627 nan 8.230 nan 0.000 0.432 264 S N -1.346 114.135 115.700 -0.366 0.000 2.383 264 S HA -0.277 4.196 4.470 0.004 0.000 0.229 264 S C 1.838 176.086 174.600 -0.585 0.000 1.030 264 S CA 1.438 59.253 58.200 -0.642 0.000 1.002 264 S CB -0.709 61.885 63.200 -1.011 0.000 0.829 264 S HN 0.709 nan 8.310 nan 0.000 0.467 265 Q N 0.126 119.627 119.800 -0.498 0.000 2.245 265 Q HA 0.189 4.531 4.340 0.004 0.000 0.201 265 Q C 2.133 177.961 176.000 -0.286 0.000 0.955 265 Q CA 1.046 56.529 55.803 -0.534 0.000 0.870 265 Q CB -0.278 28.353 28.738 -0.179 0.000 0.945 265 Q HN 0.636 nan 8.270 nan 0.000 0.461 266 M N -0.043 119.451 119.600 -0.177 0.000 2.492 266 M HA -0.012 4.471 4.480 0.004 0.000 0.262 266 M C 1.084 177.331 176.300 -0.088 0.000 1.090 266 M CA 0.924 56.187 55.300 -0.062 0.000 1.110 266 M CB 0.380 32.963 32.600 -0.029 0.000 1.407 266 M HN 0.128 nan 8.290 nan 0.000 0.470 267 L N -1.353 119.757 121.223 -0.188 0.000 2.818 267 L HA 0.210 4.552 4.340 0.004 0.000 0.243 267 L C 0.029 176.916 176.870 0.028 0.000 1.185 267 L CA -0.376 54.311 54.840 -0.256 0.000 0.988 267 L CB -0.538 41.303 42.059 -0.364 0.000 1.292 267 L HN 0.201 nan 8.230 nan 0.000 0.519 268 H N -1.436 117.676 119.070 0.069 0.000 2.897 268 H HA -0.049 4.509 4.556 0.004 0.000 0.347 268 H C 0.547 175.906 175.328 0.051 0.000 1.068 268 H CA 0.161 56.241 56.048 0.053 0.000 1.426 268 H CB 1.035 30.815 29.762 0.030 0.000 1.410 268 H HN 0.067 nan 8.280 nan 0.000 0.597 269 Y N 0.416 120.781 120.300 0.108 0.000 2.133 269 Y HA -0.185 4.368 4.550 0.004 0.000 0.287 269 Y C 1.445 176.710 175.900 -1.058 0.000 1.134 269 Y CA 0.761 58.667 58.100 -0.323 0.000 1.133 269 Y CB 0.259 38.647 38.460 -0.119 0.000 0.987 269 Y HN 0.639 nan 8.280 nan 0.000 0.502 270 D N 0.585 120.569 120.400 -0.693 0.000 2.382 270 D HA 0.004 4.647 4.640 0.004 0.000 0.259 270 D C -1.942 174.150 176.300 -0.347 0.000 1.224 270 D CA -1.827 51.675 54.000 -0.830 0.000 0.894 270 D CB 1.222 41.848 40.800 -0.290 0.000 1.127 270 D HN 0.034 nan 8.370 nan 0.000 0.487 271 P HA -0.117 nan 4.420 nan 0.000 0.217 271 P C 0.643 177.959 177.300 0.028 0.000 1.148 271 P CA 1.142 64.223 63.100 -0.032 0.000 0.828 271 P CB 0.261 32.000 31.700 0.064 0.000 0.783 272 N N -1.237 117.480 118.700 0.028 0.000 2.396 272 N HA -0.079 4.664 4.740 0.004 0.000 0.180 272 N C 1.418 176.951 175.510 0.039 0.000 1.028 272 N CA 0.733 53.810 53.050 0.046 0.000 0.893 272 N CB -0.094 38.427 38.487 0.057 0.000 0.967 272 N HN -0.039 nan 8.380 nan 0.000 0.440 273 K N 0.386 120.794 120.400 0.013 0.000 2.323 273 K HA 0.107 4.429 4.320 0.004 0.000 0.197 273 K C 0.389 177.083 176.600 0.157 0.000 1.043 273 K CA 0.056 56.350 56.287 0.012 0.000 0.997 273 K CB 0.108 32.514 32.500 -0.156 0.000 0.807 273 K HN 0.138 nan 8.250 nan 0.000 0.497 274 R N 1.366 121.963 120.500 0.162 0.000 2.623 274 R HA 0.069 4.412 4.340 0.004 0.000 0.271 274 R C 0.231 176.634 176.300 0.172 0.000 1.043 274 R CA -0.048 56.182 56.100 0.217 0.000 1.083 274 R CB 0.165 30.570 30.300 0.175 0.000 0.974 274 R HN 0.066 nan 8.270 nan 0.000 0.436 275 I N 2.803 123.464 120.570 0.152 0.000 2.813 275 I HA -0.067 4.106 4.170 0.004 0.000 0.287 275 I C 0.350 176.544 176.117 0.129 0.000 1.196 275 I CA 0.441 61.820 61.300 0.132 0.000 1.421 275 I CB 0.811 38.877 38.000 0.110 0.000 1.365 275 I HN 0.809 nan 8.210 nan 0.000 0.591 276 S N 5.570 121.344 115.700 0.124 0.000 2.645 276 S HA 0.431 4.904 4.470 0.004 0.000 0.266 276 S C 0.990 175.672 174.600 0.136 0.000 1.258 276 S CA -0.198 58.080 58.200 0.131 0.000 0.990 276 S CB 1.574 64.838 63.200 0.108 0.000 0.967 276 S HN 0.810 nan 8.310 nan 0.000 0.556 277 A N 1.339 124.254 122.820 0.157 0.000 1.898 277 A HA -0.045 4.278 4.320 0.004 0.000 0.216 277 A C 2.191 179.803 177.584 0.047 0.000 1.181 277 A CA 1.251 53.344 52.037 0.093 0.000 0.620 277 A CB -0.810 18.225 19.000 0.058 0.000 0.819 277 A HN 0.875 nan 8.150 nan 0.000 0.442 278 K N -0.373 120.060 120.400 0.055 0.000 2.032 278 K HA -0.117 4.206 4.320 0.004 0.000 0.209 278 K C 2.280 178.921 176.600 0.067 0.000 1.048 278 K CA 1.290 57.599 56.287 0.037 0.000 0.927 278 K CB -0.325 32.200 32.500 0.041 0.000 0.712 278 K HN 0.450 nan 8.250 nan 0.000 0.441 279 A N 1.300 124.176 122.820 0.094 0.000 1.968 279 A HA -0.001 4.322 4.320 0.004 0.000 0.217 279 A C 2.327 180.018 177.584 0.178 0.000 1.169 279 A CA 1.481 53.591 52.037 0.123 0.000 0.638 279 A CB -0.425 18.646 19.000 0.118 0.000 0.812 279 A HN 0.318 nan 8.150 nan 0.000 0.446 280 A N -0.014 122.912 122.820 0.177 0.000 1.933 280 A HA -0.042 4.280 4.320 0.004 0.000 0.218 280 A C 2.069 179.869 177.584 0.361 0.000 1.175 280 A CA 1.394 53.586 52.037 0.258 0.000 0.628 280 A CB -0.597 18.520 19.000 0.196 0.000 0.814 280 A HN 0.473 nan 8.150 nan 0.000 0.444 281 L N -1.002 120.317 121.223 0.160 0.000 2.187 281 L HA -0.187 4.156 4.340 0.004 0.000 0.213 281 L C 2.697 179.748 176.870 0.301 0.000 1.100 281 L CA 1.017 55.901 54.840 0.074 0.000 0.765 281 L CB -0.310 41.682 42.059 -0.111 0.000 0.904 281 L HN 0.435 nan 8.230 nan 0.000 0.437 282 A N -2.397 120.588 122.820 0.275 0.000 2.251 282 A HA -0.040 4.283 4.320 0.004 0.000 0.209 282 A C 0.932 178.697 177.584 0.300 0.000 1.187 282 A CA -0.169 52.020 52.037 0.254 0.000 0.823 282 A CB -0.602 18.493 19.000 0.157 0.000 0.846 282 A HN 0.313 nan 8.150 nan 0.000 0.486 283 H N 0.793 120.055 119.070 0.319 0.000 2.897 283 H HA 0.067 4.626 4.556 0.005 0.000 0.347 283 H C -1.691 173.765 175.328 0.213 0.000 1.068 283 H CA -0.960 55.231 56.048 0.238 0.000 1.426 283 H CB 1.091 30.988 29.762 0.224 0.000 1.410 283 H HN 0.018 nan 8.280 nan 0.000 0.597 284 P HA -0.183 nan 4.420 nan 0.000 0.220 284 P C 1.446 178.841 177.300 0.157 0.000 1.144 284 P CA 1.046 64.154 63.100 0.013 0.000 0.800 284 P CB -0.290 31.340 31.700 -0.117 0.000 0.772 285 F N -0.800 119.250 119.950 0.167 0.000 2.236 285 F HA -0.181 4.348 4.527 0.004 0.000 0.302 285 F C 1.211 176.821 175.800 -0.316 0.000 1.073 285 F CA 1.201 59.120 58.000 -0.134 0.000 1.336 285 F CB -0.256 38.528 39.000 -0.359 0.000 1.040 285 F HN -0.192 nan 8.300 nan 0.000 0.507 286 F N -0.028 119.944 119.950 0.036 0.000 2.692 286 F HA 0.118 4.647 4.527 0.004 0.000 0.303 286 F C 1.925 177.610 175.800 -0.192 0.000 1.114 286 F CA -0.063 57.833 58.000 -0.173 0.000 1.361 286 F CB -0.796 38.195 39.000 -0.016 0.000 1.063 286 F HN -0.022 nan 8.300 nan 0.000 0.550 287 Q N 1.320 121.115 119.800 -0.009 0.000 2.124 287 Q HA -0.185 4.158 4.340 0.004 0.000 0.202 287 Q C 1.151 177.101 176.000 -0.083 0.000 0.977 287 Q CA 1.881 57.669 55.803 -0.026 0.000 0.850 287 Q CB -0.198 28.530 28.738 -0.017 0.000 0.901 287 Q HN 0.413 nan 8.270 nan 0.000 0.429 288 D N -1.211 119.109 120.400 -0.133 0.000 2.525 288 D HA 0.053 4.696 4.640 0.004 0.000 0.229 288 D C -0.156 176.036 176.300 -0.180 0.000 1.202 288 D CA -0.353 53.564 54.000 -0.138 0.000 0.828 288 D CB -0.371 40.355 40.800 -0.122 0.000 1.008 288 D HN 0.067 nan 8.370 nan 0.000 0.493 289 V N 1.166 120.944 119.914 -0.226 0.000 2.872 289 V HA 0.400 4.522 4.120 0.004 0.000 0.307 289 V C 0.401 176.360 176.094 -0.226 0.000 1.072 289 V CA 0.813 62.950 62.300 -0.272 0.000 1.148 289 V CB 0.912 32.453 31.823 -0.470 0.000 0.954 289 V HN 0.645 nan 8.190 nan 0.000 0.490 290 T N 3.140 117.593 114.554 -0.168 0.000 2.804 290 T HA 0.496 4.849 4.350 0.004 0.000 0.290 290 T C -0.698 173.955 174.700 -0.077 0.000 1.099 290 T CA -0.880 61.153 62.100 -0.111 0.000 1.011 290 T CB 1.652 70.470 68.868 -0.084 0.000 1.291 290 T HN 0.669 nan 8.240 nan 0.000 0.523 291 K N 1.854 122.226 120.400 -0.046 0.000 2.624 291 K HA 0.466 4.789 4.320 0.004 0.000 0.200 291 K C -2.681 173.903 176.600 -0.027 0.000 1.036 291 K CA -1.616 54.659 56.287 -0.021 0.000 1.029 291 K CB 0.466 32.970 32.500 0.007 0.000 1.317 291 K HN 0.429 nan 8.250 nan 0.000 0.555 292 P HA 0.033 nan 4.420 nan 0.000 0.274 292 P C -0.839 176.444 177.300 -0.028 0.000 1.246 292 P CA -0.778 62.299 63.100 -0.039 0.000 0.795 292 P CB 0.923 32.591 31.700 -0.053 0.000 1.006 293 V N 0.272 120.184 119.914 -0.004 0.000 2.439 293 V HA 0.544 4.667 4.120 0.004 0.000 0.282 293 V C -2.221 173.896 176.094 0.039 0.000 1.039 293 V CA -1.858 60.449 62.300 0.012 0.000 0.913 293 V CB 0.616 32.450 31.823 0.017 0.000 0.983 293 V HN 0.488 nan 8.190 nan 0.000 0.460 294 P HA 0.253 nan 4.420 nan 0.000 0.274 294 P C -0.845 176.567 177.300 0.187 0.000 1.246 294 P CA -0.073 63.103 63.100 0.127 0.000 0.795 294 P CB 0.402 32.066 31.700 -0.061 0.000 1.006 295 H N 1.218 120.404 119.070 0.193 0.000 2.872 295 H HA 0.396 4.955 4.556 0.004 0.000 0.273 295 H C -0.997 174.453 175.328 0.203 0.000 1.205 295 H CA -0.584 55.557 56.048 0.155 0.000 1.342 295 H CB -0.505 29.337 29.762 0.133 0.000 1.469 295 H HN 0.247 nan 8.280 nan 0.000 0.487 296 L N 4.232 125.444 121.223 -0.018 0.000 2.287 296 L HA 0.408 4.751 4.340 0.004 0.000 0.287 296 L C 0.423 177.283 176.870 -0.017 0.000 1.022 296 L CA -0.553 54.255 54.840 -0.053 0.000 0.814 296 L CB 1.722 43.741 42.059 -0.067 0.000 1.217 296 L HN 0.491 nan 8.230 nan 0.000 0.420 297 R N 4.739 125.234 120.500 -0.007 0.000 2.239 297 R HA 0.574 4.916 4.340 0.004 0.000 0.332 297 R C -0.921 175.393 176.300 0.024 0.000 0.988 297 R CA -0.422 55.689 56.100 0.019 0.000 0.859 297 R CB 0.759 31.082 30.300 0.038 0.000 1.148 297 R HN 0.594 nan 8.270 nan 0.000 0.482 298 L N 0.000 121.233 121.223 0.016 0.000 2.949 298 L HA 0.000 4.343 4.340 0.004 0.000 0.249 298 L CA 0.000 54.862 54.840 0.036 0.000 0.813 298 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502