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 2vv9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAX DATA SEQUENCE XXXXXXXXXX XXVVTLWYRA 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 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.232 55.300 -0.114 0.000 0.988 1 M CB 0.000 32.394 32.600 -0.344 0.000 1.302 2 E N 1.014 121.175 120.200 -0.066 0.000 2.331 2 E HA -0.078 4.276 4.350 0.007 0.000 0.199 2 E C 1.213 177.745 176.600 -0.113 0.000 1.008 2 E CA 1.656 58.014 56.400 -0.071 0.000 0.843 2 E CB -0.998 28.663 29.700 -0.065 0.000 0.761 2 E HN 0.638 nan 8.360 nan 0.000 0.507 3 N N -1.108 117.482 118.700 -0.184 0.000 2.515 3 N HA 0.088 4.832 4.740 0.007 0.000 0.185 3 N C -0.592 174.568 175.510 -0.584 0.000 1.109 3 N CA 0.309 53.119 53.050 -0.399 0.000 0.903 3 N CB 0.169 38.319 38.487 -0.560 0.000 0.969 3 N HN 0.400 nan 8.380 nan 0.000 0.450 4 F N 0.322 120.205 119.950 -0.113 0.000 2.522 4 F HA 0.465 4.996 4.527 0.007 0.000 0.324 4 F C 0.746 176.480 175.800 -0.109 0.000 1.077 4 F CA -0.898 57.037 58.000 -0.108 0.000 0.944 4 F CB 1.365 40.290 39.000 -0.126 0.000 1.175 4 F HN -0.235 nan 8.300 nan 0.000 0.468 5 Q N 2.532 122.395 119.800 0.106 0.000 2.339 5 Q HA 0.410 4.754 4.340 0.007 0.000 0.268 5 Q C -0.746 175.256 176.000 0.002 0.000 1.027 5 Q CA -1.175 54.639 55.803 0.017 0.000 0.759 5 Q CB 1.175 29.909 28.738 -0.006 0.000 1.244 5 Q HN 0.709 nan 8.270 nan 0.000 0.464 6 K N 0.972 121.336 120.400 -0.060 0.000 2.448 6 K HA 0.272 4.596 4.320 0.007 0.000 0.278 6 K C 0.495 177.083 176.600 -0.020 0.000 1.009 6 K CA 0.260 56.491 56.287 -0.093 0.000 0.995 6 K CB 1.118 33.464 32.500 -0.256 0.000 0.917 6 K HN 0.521 nan 8.250 nan 0.000 0.481 7 V N 2.151 122.077 119.914 0.019 0.000 2.854 7 V HA 0.020 4.144 4.120 0.007 0.000 0.236 7 V C -0.014 176.113 176.094 0.056 0.000 1.157 7 V CA 0.769 63.077 62.300 0.014 0.000 1.187 7 V CB 0.083 31.885 31.823 -0.036 0.000 0.949 7 V HN 0.967 nan 8.190 nan 0.000 0.488 8 E N -0.428 119.838 120.200 0.110 0.000 2.401 8 E HA 0.355 4.709 4.350 0.007 0.000 0.280 8 E C -1.159 175.543 176.600 0.170 0.000 1.039 8 E CA -0.867 55.610 56.400 0.129 0.000 0.814 8 E CB 1.830 31.570 29.700 0.066 0.000 1.275 8 E HN 0.061 nan 8.360 nan 0.000 0.448 9 K N 2.206 122.656 120.400 0.083 0.000 2.258 9 K HA 0.312 4.636 4.320 0.007 0.000 0.284 9 K C 0.575 177.127 176.600 -0.079 0.000 1.051 9 K CA -0.297 55.914 56.287 -0.125 0.000 0.923 9 K CB 0.577 32.956 32.500 -0.201 0.000 1.046 9 K HN 0.669 nan 8.250 nan 0.000 0.474 10 I N -0.010 120.501 120.570 -0.099 0.000 4.227 10 I HA 0.421 4.595 4.170 0.007 0.000 0.334 10 I C 0.412 176.490 176.117 -0.066 0.000 1.341 10 I CA -0.526 60.757 61.300 -0.028 0.000 1.123 10 I CB 1.124 39.163 38.000 0.066 0.000 1.097 10 I HN 0.542 nan 8.210 nan 0.000 0.399 11 G N 0.798 109.525 108.800 -0.122 0.000 2.632 11 G HA2 0.649 4.614 3.960 0.007 0.000 0.292 11 G HA3 0.649 4.614 3.960 0.007 0.000 0.292 11 G C -1.859 172.961 174.900 -0.134 0.000 1.465 11 G CA 0.240 45.274 45.100 -0.110 0.000 0.824 11 G HN 0.328 nan 8.290 nan 0.000 0.509 12 E N -1.227 118.913 120.200 -0.100 0.000 2.335 12 E HA 0.859 5.213 4.350 0.007 0.000 0.280 12 E C -0.037 176.523 176.600 -0.067 0.000 0.918 12 E CA -0.199 56.149 56.400 -0.087 0.000 0.765 12 E CB 1.687 31.337 29.700 -0.082 0.000 1.218 12 E HN 2.004 nan 8.360 nan 0.000 0.425 13 G N -0.978 107.789 108.800 -0.054 0.000 3.135 13 G HA2 0.536 4.500 3.960 0.007 0.000 0.278 13 G HA3 0.536 4.500 3.960 0.007 0.000 0.278 13 G C 0.300 175.180 174.900 -0.034 0.000 1.302 13 G CA 0.581 45.654 45.100 -0.045 0.000 0.880 13 G HN 0.699 nan 8.290 nan 0.000 0.574 14 T N -0.855 113.683 114.554 -0.027 0.000 3.105 14 T HA 0.312 4.666 4.350 0.007 0.000 0.253 14 T C 1.690 176.380 174.700 -0.015 0.000 1.047 14 T CA 1.196 63.284 62.100 -0.019 0.000 0.944 14 T CB -0.972 67.886 68.868 -0.016 0.000 1.016 14 T HN 0.627 nan 8.240 nan 0.000 0.544 15 Y N 0.236 120.527 120.300 -0.015 0.000 2.113 15 Y HA 0.472 5.026 4.550 0.007 0.000 0.269 15 Y C 1.621 177.512 175.900 -0.014 0.000 1.098 15 Y CA 0.922 59.016 58.100 -0.009 0.000 1.083 15 Y CB -0.948 37.511 38.460 -0.002 0.000 0.997 15 Y HN 0.430 nan 8.280 nan 0.000 0.476 16 G N -1.886 106.905 108.800 -0.014 0.000 2.896 16 G HA2 0.457 4.421 3.960 0.007 0.000 0.247 16 G HA3 0.457 4.421 3.960 0.007 0.000 0.247 16 G C -1.340 173.545 174.900 -0.026 0.000 1.187 16 G CA 0.268 45.359 45.100 -0.014 0.000 0.837 16 G HN 1.031 nan 8.290 nan 0.000 0.559 17 V N -0.092 119.811 119.914 -0.018 0.000 2.628 17 V HA 0.732 4.857 4.120 0.007 0.000 0.306 17 V C -0.794 175.242 176.094 -0.097 0.000 1.045 17 V CA -0.634 61.608 62.300 -0.097 0.000 0.905 17 V CB 1.723 33.471 31.823 -0.126 0.000 0.997 17 V HN 0.606 nan 8.190 nan 0.000 0.436 18 V N 6.942 126.737 119.914 -0.199 0.000 2.513 18 V HA 0.571 4.695 4.120 0.007 0.000 0.299 18 V C -1.115 174.828 176.094 -0.252 0.000 1.035 18 V CA -0.627 61.615 62.300 -0.096 0.000 0.889 18 V CB 1.463 33.264 31.823 -0.036 0.000 0.988 18 V HN 0.834 nan 8.190 nan 0.000 0.440 19 Y N 1.825 122.155 120.300 0.051 0.000 2.446 19 Y HA 0.477 5.031 4.550 0.005 0.000 0.345 19 Y C 0.293 176.212 175.900 0.032 0.000 0.984 19 Y CA -0.972 57.149 58.100 0.034 0.000 1.058 19 Y CB 1.760 40.230 38.460 0.017 0.000 1.220 19 Y HN 0.540 nan 8.280 nan 0.000 0.455 20 K N 2.143 122.637 120.400 0.155 0.000 2.368 20 K HA 0.651 4.975 4.320 0.007 0.000 0.282 20 K C -0.870 175.719 176.600 -0.018 0.000 1.035 20 K CA 0.045 56.308 56.287 -0.040 0.000 0.973 20 K CB 0.237 32.590 32.500 -0.244 0.000 0.957 20 K HN 0.823 nan 8.250 nan 0.000 0.474 21 A N 4.481 127.267 122.820 -0.058 0.000 2.566 21 A HA 0.582 4.906 4.320 0.007 0.000 0.292 21 A C -1.280 176.323 177.584 0.031 0.000 1.112 21 A CA -0.898 51.142 52.037 0.004 0.000 0.707 21 A CB 1.548 20.561 19.000 0.022 0.000 1.302 21 A HN 0.801 nan 8.150 nan 0.000 0.409 22 R N 1.317 121.870 120.500 0.088 0.000 2.439 22 R HA 0.240 4.584 4.340 0.007 0.000 0.310 22 R C -0.764 175.603 176.300 0.112 0.000 0.955 22 R CA -0.765 55.380 56.100 0.074 0.000 0.853 22 R CB 1.039 31.342 30.300 0.005 0.000 1.171 22 R HN 0.819 nan 8.270 nan 0.000 0.449 23 N N 3.255 122.005 118.700 0.084 0.000 2.394 23 N HA -0.096 4.649 4.740 0.007 0.000 0.277 23 N C 0.547 175.952 175.510 -0.174 0.000 1.346 23 N CA 0.740 53.672 53.050 -0.196 0.000 0.910 23 N CB 0.746 39.130 38.487 -0.173 0.000 1.201 23 N HN 0.561 nan 8.380 nan 0.000 0.488 24 K N 3.477 123.745 120.400 -0.219 0.000 2.074 24 K HA -0.227 4.097 4.320 0.007 0.000 0.209 24 K C 2.111 178.627 176.600 -0.141 0.000 1.048 24 K CA 1.826 58.024 56.287 -0.148 0.000 0.926 24 K CB -0.433 31.977 32.500 -0.151 0.000 0.713 24 K HN 0.506 nan 8.250 nan 0.000 0.444 25 L N 0.389 121.497 121.223 -0.192 0.000 1.987 25 L HA -0.240 4.104 4.340 0.007 0.000 0.230 25 L C 1.832 178.641 176.870 -0.102 0.000 1.089 25 L CA 2.851 57.602 54.840 -0.149 0.000 0.802 25 L CB -1.831 40.120 42.059 -0.180 0.000 0.905 25 L HN 0.581 nan 8.230 nan 0.000 0.441 26 T N -5.888 108.608 114.554 -0.097 0.000 4.519 26 T HA 0.471 4.825 4.350 0.007 0.000 0.261 26 T C 0.965 175.641 174.700 -0.041 0.000 0.931 26 T CA 0.686 62.750 62.100 -0.061 0.000 1.158 26 T CB -0.833 68.000 68.868 -0.058 0.000 0.926 26 T HN 2.302 nan 8.240 nan 0.000 0.504 27 G N 1.426 110.203 108.800 -0.039 0.000 2.467 27 G HA2 -0.317 3.647 3.960 0.007 0.000 0.334 27 G HA3 -0.317 3.647 3.960 0.007 0.000 0.334 27 G C 0.137 175.041 174.900 0.006 0.000 0.855 27 G CA 0.899 45.989 45.100 -0.017 0.000 0.815 27 G HN 0.899 nan 8.290 nan 0.000 0.507 28 E N -1.020 119.191 120.200 0.018 0.000 2.529 28 E HA 0.222 4.576 4.350 0.007 0.000 0.259 28 E C 0.481 177.117 176.600 0.060 0.000 0.966 28 E CA -0.183 56.248 56.400 0.053 0.000 0.937 28 E CB 0.541 30.291 29.700 0.083 0.000 0.923 28 E HN 0.054 nan 8.360 nan 0.000 0.468 29 V N 5.734 125.673 119.914 0.042 0.000 2.432 29 V HA 0.311 4.435 4.120 0.007 0.000 0.275 29 V C 0.029 176.146 176.094 0.039 0.000 1.043 29 V CA -0.179 62.111 62.300 -0.018 0.000 0.925 29 V CB 1.027 32.792 31.823 -0.098 0.000 0.985 29 V HN 0.515 nan 8.190 nan 0.000 0.466 30 V N 2.676 122.606 119.914 0.027 0.000 3.160 30 V HA 1.009 5.133 4.120 0.007 0.000 0.310 30 V C -0.261 175.917 176.094 0.140 0.000 1.181 30 V CA -1.039 61.340 62.300 0.131 0.000 1.047 30 V CB 2.006 33.905 31.823 0.127 0.000 1.068 30 V HN 0.975 nan 8.190 nan 0.000 0.441 31 A N 2.109 125.093 122.820 0.275 0.000 2.276 31 A HA 0.836 5.160 4.320 0.007 0.000 0.316 31 A C -0.888 176.819 177.584 0.204 0.000 1.229 31 A CA -0.452 51.756 52.037 0.285 0.000 0.851 31 A CB 0.854 20.050 19.000 0.326 0.000 1.165 31 A HN 1.347 nan 8.150 nan 0.000 0.513 32 L N 2.488 123.796 121.223 0.142 0.000 2.294 32 L HA 0.462 4.806 4.340 0.007 0.000 0.283 32 L C -0.009 176.988 176.870 0.212 0.000 1.015 32 L CA -0.137 54.744 54.840 0.068 0.000 0.831 32 L CB 1.160 43.163 42.059 -0.094 0.000 1.217 32 L HN 0.669 nan 8.230 nan 0.000 0.420 33 K N 4.260 124.801 120.400 0.235 0.000 2.253 33 K HA 0.597 4.921 4.320 0.007 0.000 0.277 33 K C -0.492 176.212 176.600 0.173 0.000 1.053 33 K CA -0.419 55.997 56.287 0.215 0.000 0.892 33 K CB 0.746 33.409 32.500 0.273 0.000 1.102 33 K HN 0.560 nan 8.250 nan 0.000 0.469 34 K N 6.071 126.561 120.400 0.150 0.000 2.267 34 K HA 0.222 4.547 4.320 0.007 0.000 0.282 34 K C -0.113 176.431 176.600 -0.093 0.000 1.078 34 K CA -0.464 55.801 56.287 -0.038 0.000 0.903 34 K CB 0.047 32.599 32.500 0.086 0.000 1.111 34 K HN 0.519 nan 8.250 nan 0.000 0.475 35 I N 2.197 122.664 120.570 -0.172 0.000 2.428 35 I HA 0.310 4.485 4.170 0.007 0.000 0.289 35 I C 1.559 177.617 176.117 -0.100 0.000 1.019 35 I CA -0.703 60.540 61.300 -0.097 0.000 1.351 35 I CB 0.769 38.726 38.000 -0.073 0.000 1.412 35 I HN 0.942 nan 8.210 nan 0.000 0.513 36 R N 4.528 124.995 120.500 -0.055 0.000 3.744 36 R HA 0.060 4.404 4.340 0.007 0.000 0.136 36 R C 0.704 176.980 176.300 -0.039 0.000 0.321 36 R CA 1.043 57.120 56.100 -0.039 0.000 0.700 36 R CB -2.893 27.391 30.300 -0.026 0.000 1.354 36 R HN 1.361 nan 8.270 nan 0.000 0.427 45 P HA 0.432 nan 4.420 nan 0.000 0.269 45 P C 1.247 178.530 177.300 -0.028 0.000 1.215 45 P CA 0.295 63.387 63.100 -0.014 0.000 0.780 45 P CB 1.264 32.957 31.700 -0.012 0.000 0.898 46 S N 0.227 115.924 115.700 -0.005 0.000 2.374 46 S HA -0.202 4.272 4.470 0.007 0.000 0.227 46 S C 1.942 176.532 174.600 -0.017 0.000 1.037 46 S CA 2.008 60.206 58.200 -0.004 0.000 1.024 46 S CB -0.826 62.380 63.200 0.009 0.000 0.861 46 S HN 0.709 nan 8.310 nan 0.000 0.456 47 T N 1.625 116.170 114.554 -0.014 0.000 2.720 47 T HA -0.083 4.271 4.350 0.007 0.000 0.268 47 T C 1.931 176.616 174.700 -0.024 0.000 1.037 47 T CA 1.414 63.506 62.100 -0.013 0.000 1.144 47 T CB -0.457 68.407 68.868 -0.006 0.000 0.864 47 T HN 0.441 nan 8.240 nan 0.000 0.444 48 A N 1.583 124.381 122.820 -0.038 0.000 1.902 48 A HA 0.007 4.331 4.320 0.007 0.000 0.217 48 A C 2.221 179.765 177.584 -0.066 0.000 1.181 48 A CA 1.284 53.292 52.037 -0.049 0.000 0.623 48 A CB -0.617 18.345 19.000 -0.064 0.000 0.818 48 A HN 0.526 nan 8.150 nan 0.000 0.443 49 I N -0.097 120.418 120.570 -0.091 0.000 2.208 49 I HA -0.242 3.933 4.170 0.007 0.000 0.245 49 I C 2.568 178.656 176.117 -0.049 0.000 1.097 49 I CA 1.630 62.872 61.300 -0.097 0.000 1.363 49 I CB -1.322 36.618 38.000 -0.100 0.000 1.051 49 I HN 0.375 nan 8.210 nan 0.000 0.413 50 R N 0.244 120.725 120.500 -0.032 0.000 2.073 50 R HA -0.167 4.177 4.340 0.007 0.000 0.229 50 R C 2.202 178.490 176.300 -0.019 0.000 1.120 50 R CA 1.060 57.149 56.100 -0.018 0.000 0.967 50 R CB -0.225 30.069 30.300 -0.010 0.000 0.862 50 R HN 0.247 nan 8.270 nan 0.000 0.436 51 E N 1.106 121.294 120.200 -0.019 0.000 2.110 51 E HA -0.112 4.242 4.350 0.007 0.000 0.193 51 E C 1.698 178.285 176.600 -0.022 0.000 0.988 51 E CA 1.033 57.424 56.400 -0.015 0.000 0.804 51 E CB -0.052 29.644 29.700 -0.007 0.000 0.745 51 E HN 0.248 nan 8.360 nan 0.000 0.458 52 I N -0.334 120.219 120.570 -0.028 0.000 2.353 52 I HA -0.194 3.980 4.170 0.007 0.000 0.248 52 I C 1.954 178.046 176.117 -0.041 0.000 1.119 52 I CA 0.784 62.065 61.300 -0.032 0.000 1.417 52 I CB -0.000 37.976 38.000 -0.039 0.000 1.078 52 I HN 0.046 nan 8.210 nan 0.000 0.421 53 S N 0.609 116.287 115.700 -0.037 0.000 2.442 53 S HA -0.112 4.362 4.470 0.007 0.000 0.236 53 S C 1.884 176.463 174.600 -0.035 0.000 1.007 53 S CA 0.993 59.174 58.200 -0.033 0.000 0.965 53 S CB -0.189 62.998 63.200 -0.021 0.000 0.773 53 S HN 0.320 nan 8.310 nan 0.000 0.504 54 L N 0.744 121.945 121.223 -0.036 0.000 2.156 54 L HA 0.057 4.401 4.340 0.007 0.000 0.208 54 L C 1.945 178.776 176.870 -0.065 0.000 1.095 54 L CA 0.836 55.652 54.840 -0.041 0.000 0.770 54 L CB -0.223 41.817 42.059 -0.032 0.000 0.914 54 L HN 0.298 nan 8.230 nan 0.000 0.439 55 L N -0.693 120.486 121.223 -0.074 0.000 2.201 55 L HA -0.211 4.133 4.340 0.007 0.000 0.212 55 L C 2.401 179.218 176.870 -0.089 0.000 1.105 55 L CA 0.961 55.734 54.840 -0.111 0.000 0.775 55 L CB -0.369 41.625 42.059 -0.109 0.000 0.913 55 L HN 0.204 nan 8.230 nan 0.000 0.440 56 K N 0.319 120.679 120.400 -0.067 0.000 2.360 56 K HA -0.158 4.166 4.320 0.007 0.000 0.201 56 K C 1.553 178.128 176.600 -0.043 0.000 1.046 56 K CA 1.033 57.285 56.287 -0.058 0.000 0.945 56 K CB 0.184 32.651 32.500 -0.054 0.000 0.750 56 K HN 0.380 nan 8.250 nan 0.000 0.464 57 E N -0.162 120.010 120.200 -0.046 0.000 2.452 57 E HA -0.032 4.322 4.350 0.007 0.000 0.197 57 E C -0.264 176.319 176.600 -0.028 0.000 1.022 57 E CA -0.127 56.252 56.400 -0.035 0.000 0.890 57 E CB 0.361 30.037 29.700 -0.041 0.000 0.918 57 E HN 0.064 nan 8.360 nan 0.000 0.496 58 L N 2.554 123.754 121.223 -0.039 0.000 2.399 58 L HA 0.149 4.493 4.340 0.007 0.000 0.257 58 L C -1.027 175.897 176.870 0.090 0.000 1.236 58 L CA 0.278 55.142 54.840 0.039 0.000 1.144 58 L CB -0.521 41.490 42.059 -0.081 0.000 1.379 58 L HN -0.115 nan 8.230 nan 0.000 0.414 59 N N 2.392 121.133 118.700 0.070 0.000 2.419 59 N HA 0.384 5.128 4.740 0.007 0.000 0.277 59 N C -1.043 174.319 175.510 -0.247 0.000 1.006 59 N CA -0.579 52.443 53.050 -0.045 0.000 0.923 59 N CB 0.711 39.173 38.487 -0.042 0.000 1.140 59 N HN 0.410 nan 8.380 nan 0.000 0.488 60 H N 2.221 121.070 119.070 -0.368 0.000 3.046 60 H HA 0.194 4.754 4.556 0.007 0.000 0.363 60 H C -2.380 172.803 175.328 -0.243 0.000 1.203 60 H CA -1.652 54.090 56.048 -0.510 0.000 1.169 60 H CB 2.405 31.683 29.762 -0.807 0.000 1.851 60 H HN 0.309 nan 8.280 nan 0.000 0.546 61 P HA -0.041 nan 4.420 nan 0.000 0.221 61 P C 0.014 177.265 177.300 -0.081 0.000 1.145 61 P CA 1.313 64.238 63.100 -0.292 0.000 0.795 61 P CB 0.250 31.729 31.700 -0.370 0.000 0.775 62 N N -1.270 117.517 118.700 0.146 0.000 2.238 62 N HA 0.207 4.951 4.740 0.007 0.000 0.222 62 N C -0.193 175.413 175.510 0.161 0.000 1.133 62 N CA -0.058 53.092 53.050 0.167 0.000 0.854 62 N CB 0.181 38.779 38.487 0.186 0.000 1.041 62 N HN 0.131 nan 8.380 nan 0.000 0.510 63 I N 0.888 121.557 120.570 0.165 0.000 2.436 63 I HA 0.230 4.405 4.170 0.007 0.000 0.289 63 I C -0.164 176.024 176.117 0.118 0.000 1.010 63 I CA -1.173 60.233 61.300 0.176 0.000 1.098 63 I CB 2.110 40.216 38.000 0.177 0.000 1.266 63 I HN -0.226 nan 8.210 nan 0.000 0.434 64 V N 6.358 126.344 119.914 0.120 0.000 2.539 64 V HA -0.106 4.018 4.120 0.007 0.000 0.300 64 V C 0.801 177.013 176.094 0.196 0.000 1.019 64 V CA 0.149 62.511 62.300 0.103 0.000 1.160 64 V CB -0.067 31.764 31.823 0.013 0.000 0.901 64 V HN 0.680 nan 8.190 nan 0.000 0.481 65 K N 4.840 125.337 120.400 0.161 0.000 2.412 65 K HA 0.108 4.432 4.320 0.007 0.000 0.284 65 K C -0.314 176.414 176.600 0.214 0.000 1.046 65 K CA -0.657 55.714 56.287 0.140 0.000 0.999 65 K CB 0.326 32.869 32.500 0.072 0.000 0.941 65 K HN 0.531 nan 8.250 nan 0.000 0.474 66 L N 7.115 128.408 121.223 0.118 0.000 2.407 66 L HA 0.095 4.439 4.340 0.007 0.000 0.282 66 L C 0.431 177.211 176.870 -0.150 0.000 1.110 66 L CA 0.443 55.174 54.840 -0.182 0.000 0.863 66 L CB 0.292 42.231 42.059 -0.200 0.000 1.207 66 L HN 0.822 nan 8.230 nan 0.000 0.454 67 L N 3.129 124.257 121.223 -0.157 0.000 2.131 67 L HA 0.174 4.518 4.340 0.007 0.000 0.206 67 L C 0.199 177.025 176.870 -0.074 0.000 1.087 67 L CA 0.676 55.474 54.840 -0.069 0.000 0.767 67 L CB -0.135 41.916 42.059 -0.013 0.000 0.917 67 L HN 0.610 nan 8.230 nan 0.000 0.441 68 D N -1.801 118.521 120.400 -0.130 0.000 2.663 68 D HA 0.340 4.984 4.640 0.007 0.000 0.233 68 D C -1.403 174.834 176.300 -0.105 0.000 1.240 68 D CA -0.223 53.733 54.000 -0.073 0.000 0.774 68 D CB 3.450 44.255 40.800 0.008 0.000 1.443 68 D HN -0.392 nan 8.370 nan 0.000 0.441 69 V N 2.140 122.028 119.914 -0.043 0.000 2.407 69 V HA 0.472 4.596 4.120 0.007 0.000 0.291 69 V C 0.029 176.162 176.094 0.064 0.000 1.018 69 V CA -0.585 61.708 62.300 -0.012 0.000 0.842 69 V CB 1.523 33.334 31.823 -0.020 0.000 0.996 69 V HN 0.370 nan 8.190 nan 0.000 0.426 70 I N 4.693 125.337 120.570 0.123 0.000 2.330 70 I HA 0.417 4.591 4.170 0.007 0.000 0.289 70 I C -0.616 175.670 176.117 0.282 0.000 1.001 70 I CA -0.467 60.941 61.300 0.180 0.000 1.193 70 I CB 1.133 39.234 38.000 0.168 0.000 1.345 70 I HN 0.656 nan 8.210 nan 0.000 0.461 71 H N 6.065 125.197 119.070 0.103 0.000 2.791 71 H HA 0.643 5.203 4.556 0.007 0.000 0.272 71 H C -0.644 174.733 175.328 0.082 0.000 1.188 71 H CA -0.349 55.752 56.048 0.088 0.000 1.436 71 H CB 0.892 30.681 29.762 0.046 0.000 1.467 71 H HN 0.809 nan 8.280 nan 0.000 0.500 72 T N 1.263 115.828 114.554 0.017 0.000 2.893 72 T HA 0.588 4.942 4.350 0.007 0.000 0.293 72 T C 0.697 175.379 174.700 -0.029 0.000 1.027 72 T CA -0.109 61.939 62.100 -0.088 0.000 0.988 72 T CB 0.583 69.447 68.868 -0.007 0.000 1.043 72 T HN 0.790 nan 8.240 nan 0.000 0.461 73 E N -0.070 120.077 120.200 -0.088 0.000 3.181 73 E HA 0.061 4.415 4.350 0.007 0.000 0.293 73 E C 1.605 178.214 176.600 0.015 0.000 0.936 73 E CA 2.519 58.908 56.400 -0.018 0.000 0.975 73 E CB -2.888 26.831 29.700 0.031 0.000 1.496 73 E HN 2.883 nan 8.360 nan 0.000 0.429 74 N N -3.912 114.801 118.700 0.020 0.000 2.723 74 N HA 0.145 4.889 4.740 0.007 0.000 0.203 74 N C 1.713 177.306 175.510 0.139 0.000 1.197 74 N CA 2.641 55.763 53.050 0.119 0.000 1.848 74 N CB -2.236 36.288 38.487 0.062 0.000 0.911 74 N HN 2.542 nan 8.380 nan 0.000 0.520 75 K N 0.021 120.473 120.400 0.087 0.000 2.237 75 K HA 0.825 5.149 4.320 0.007 0.000 0.270 75 K C -0.038 176.559 176.600 -0.005 0.000 1.015 75 K CA 0.431 56.711 56.287 -0.012 0.000 0.949 75 K CB 1.000 33.467 32.500 -0.054 0.000 0.976 75 K HN 1.620 nan 8.250 nan 0.000 0.472 76 L N 1.824 122.920 121.223 -0.211 0.000 2.362 76 L HA 0.664 5.008 4.340 0.007 0.000 0.275 76 L C -1.646 175.003 176.870 -0.368 0.000 0.998 76 L CA -0.782 53.976 54.840 -0.136 0.000 0.820 76 L CB 1.453 43.447 42.059 -0.109 0.000 1.270 76 L HN 0.708 nan 8.230 nan 0.000 0.415 77 Y N 4.872 125.193 120.300 0.035 0.000 2.446 77 Y HA 0.671 5.225 4.550 0.006 0.000 0.345 77 Y C -0.654 175.217 175.900 -0.048 0.000 0.984 77 Y CA -0.794 57.304 58.100 -0.003 0.000 1.058 77 Y CB 1.893 40.337 38.460 -0.027 0.000 1.220 77 Y HN 0.347 nan 8.280 nan 0.000 0.455 78 L N 3.966 125.237 121.223 0.081 0.000 2.333 78 L HA 0.641 4.985 4.340 0.007 0.000 0.280 78 L C -1.072 175.676 176.870 -0.204 0.000 1.004 78 L CA -1.146 53.624 54.840 -0.118 0.000 0.820 78 L CB 1.674 43.675 42.059 -0.098 0.000 1.247 78 L HN 0.341 nan 8.230 nan 0.000 0.416 79 V N 3.359 123.066 119.914 -0.346 0.000 2.350 79 V HA 0.429 4.553 4.120 0.007 0.000 0.276 79 V C -0.309 175.561 176.094 -0.373 0.000 1.028 79 V CA -0.307 61.835 62.300 -0.263 0.000 0.860 79 V CB 0.932 32.656 31.823 -0.165 0.000 0.990 79 V HN 0.389 nan 8.190 nan 0.000 0.453 80 F N 2.021 121.982 119.950 0.019 0.000 2.523 80 F HA 0.481 5.012 4.527 0.007 0.000 0.329 80 F C 0.829 176.669 175.800 0.067 0.000 1.061 80 F CA -1.061 56.963 58.000 0.040 0.000 0.967 80 F CB 1.247 40.271 39.000 0.040 0.000 1.218 80 F HN 0.636 nan 8.300 nan 0.000 0.480 81 E N 1.033 121.389 120.200 0.259 0.000 2.442 81 E HA 0.024 4.378 4.350 0.007 0.000 0.262 81 E C -1.156 175.573 176.600 0.215 0.000 1.004 81 E CA -0.266 56.252 56.400 0.196 0.000 0.928 81 E CB 0.546 30.324 29.700 0.130 0.000 0.937 81 E HN 0.455 nan 8.360 nan 0.000 0.446 82 F N 3.608 123.584 119.950 0.043 0.000 2.410 82 F HA 0.362 4.893 4.527 0.006 0.000 0.348 82 F C -1.166 174.604 175.800 -0.050 0.000 1.106 82 F CA -0.721 57.264 58.000 -0.024 0.000 1.163 82 F CB 0.564 39.519 39.000 -0.076 0.000 1.129 82 F HN 0.410 nan 8.300 nan 0.000 0.516 83 L N 5.769 126.496 121.223 -0.827 0.000 2.333 83 L HA 0.333 4.678 4.340 0.007 0.000 0.269 83 L C 0.410 176.555 176.870 -1.209 0.000 1.010 83 L CA -0.411 54.005 54.840 -0.706 0.000 0.818 83 L CB 1.713 43.564 42.059 -0.347 0.000 1.306 83 L HN 0.623 nan 8.230 nan 0.000 0.430 84 H N -0.725 118.007 119.070 -0.563 0.000 2.544 84 H HA 0.228 4.788 4.556 0.007 0.000 0.269 84 H C -0.101 175.114 175.328 -0.188 0.000 0.970 84 H CA 0.502 56.368 56.048 -0.303 0.000 1.219 84 H CB 0.484 30.228 29.762 -0.030 0.000 1.421 84 H HN 0.479 nan 8.280 nan 0.000 0.555 85 Q N 0.800 120.529 119.800 -0.118 0.000 2.391 85 Q HA 0.177 4.521 4.340 0.007 0.000 0.279 85 Q C -1.632 174.296 176.000 -0.119 0.000 1.028 85 Q CA -1.052 54.709 55.803 -0.071 0.000 0.836 85 Q CB 1.904 30.634 28.738 -0.014 0.000 1.414 85 Q HN 0.258 nan 8.270 nan 0.000 0.397 86 D N 1.699 122.052 120.400 -0.079 0.000 2.332 86 D HA 0.085 4.729 4.640 0.007 0.000 0.252 86 D C 0.585 176.867 176.300 -0.031 0.000 1.050 86 D CA -0.609 53.337 54.000 -0.090 0.000 0.970 86 D CB 0.954 41.701 40.800 -0.089 0.000 1.141 86 D HN 0.525 nan 8.370 nan 0.000 0.485 87 L N 0.295 121.486 121.223 -0.053 0.000 2.141 87 L HA -0.035 4.309 4.340 0.007 0.000 0.209 87 L C 2.069 179.000 176.870 0.102 0.000 1.094 87 L CA 1.696 56.553 54.840 0.028 0.000 0.763 87 L CB -0.756 41.274 42.059 -0.049 0.000 0.908 87 L HN 0.514 nan 8.230 nan 0.000 0.437 88 K N 0.046 120.469 120.400 0.037 0.000 2.026 88 K HA -0.218 4.106 4.320 0.007 0.000 0.208 88 K C 2.097 178.741 176.600 0.073 0.000 1.048 88 K CA 1.690 58.007 56.287 0.049 0.000 0.929 88 K CB -0.159 32.348 32.500 0.012 0.000 0.713 88 K HN 0.052 nan 8.250 nan 0.000 0.439 89 K N -0.403 120.042 120.400 0.074 0.000 2.097 89 K HA -0.056 4.268 4.320 0.007 0.000 0.206 89 K C 1.884 178.567 176.600 0.139 0.000 1.049 89 K CA 1.520 57.858 56.287 0.086 0.000 0.933 89 K CB -0.437 32.109 32.500 0.076 0.000 0.717 89 K HN 0.271 nan 8.250 nan 0.000 0.442 90 F N 0.085 120.048 119.950 0.022 0.000 2.206 90 F HA -0.101 4.430 4.527 0.006 0.000 0.298 90 F C 1.894 177.729 175.800 0.060 0.000 1.090 90 F CA 1.048 59.075 58.000 0.046 0.000 1.323 90 F CB 0.070 39.109 39.000 0.065 0.000 1.028 90 F HN -0.046 nan 8.300 nan 0.000 0.492 91 M N -0.008 119.623 119.600 0.051 0.000 2.175 91 M HA -0.198 4.286 4.480 0.007 0.000 0.264 91 M C 1.541 177.803 176.300 -0.062 0.000 1.063 91 M CA 1.565 56.843 55.300 -0.036 0.000 1.119 91 M CB -0.506 32.131 32.600 0.062 0.000 1.377 91 M HN 0.065 nan 8.290 nan 0.000 0.415 92 D N 0.664 121.056 120.400 -0.014 0.000 2.117 92 D HA -0.074 4.570 4.640 0.007 0.000 0.198 92 D C 1.937 178.213 176.300 -0.040 0.000 0.982 92 D CA 1.563 55.556 54.000 -0.011 0.000 0.828 92 D CB -0.236 40.575 40.800 0.018 0.000 0.967 92 D HN 0.304 nan 8.370 nan 0.000 0.464 93 A N 0.178 122.966 122.820 -0.053 0.000 2.019 93 A HA -0.081 4.243 4.320 0.007 0.000 0.219 93 A C 2.042 179.549 177.584 -0.129 0.000 1.164 93 A CA 1.262 53.261 52.037 -0.063 0.000 0.644 93 A CB -0.147 18.840 19.000 -0.021 0.000 0.805 93 A HN 0.130 nan 8.150 nan 0.000 0.449 94 S N -0.599 114.958 115.700 -0.238 0.000 2.614 94 S HA 0.423 4.897 4.470 0.007 0.000 0.230 94 S C 1.542 176.052 174.600 -0.150 0.000 0.952 94 S CA 0.297 58.338 58.200 -0.265 0.000 0.949 94 S CB 0.293 63.188 63.200 -0.508 0.000 0.786 94 S HN 0.702 nan 8.310 nan 0.000 0.478 95 A N 1.150 123.911 122.820 -0.099 0.000 2.016 95 A HA 0.257 4.582 4.320 0.007 0.000 0.217 95 A C 2.263 179.816 177.584 -0.052 0.000 1.162 95 A CA 1.277 53.275 52.037 -0.065 0.000 0.662 95 A CB -0.774 18.201 19.000 -0.042 0.000 0.812 95 A HN 0.554 nan 8.150 nan 0.000 0.450 96 L N -1.924 119.270 121.223 -0.049 0.000 2.131 96 L HA 0.052 4.396 4.340 0.007 0.000 0.206 96 L C 2.546 179.392 176.870 -0.040 0.000 1.087 96 L CA 2.685 57.502 54.840 -0.039 0.000 0.767 96 L CB -1.773 40.267 42.059 -0.031 0.000 0.917 96 L HN 0.431 nan 8.230 nan 0.000 0.441 97 T N -1.368 113.157 114.554 -0.048 0.000 3.023 97 T HA 0.488 4.842 4.350 0.007 0.000 0.249 97 T C 1.068 175.740 174.700 -0.047 0.000 1.050 97 T CA 0.690 62.763 62.100 -0.044 0.000 1.088 97 T CB -0.061 68.781 68.868 -0.043 0.000 0.946 97 T HN 1.814 nan 8.240 nan 0.000 0.480 98 G N 1.706 110.468 108.800 -0.062 0.000 2.721 98 G HA2 -0.142 3.823 3.960 0.007 0.000 0.686 98 G HA3 -0.142 3.823 3.960 0.007 0.000 0.686 98 G C -0.533 174.329 174.900 -0.063 0.000 1.236 98 G CA -1.040 44.025 45.100 -0.058 0.000 0.786 98 G HN 0.448 nan 8.290 nan 0.000 0.616 99 I N 3.054 123.590 120.570 -0.057 0.000 2.668 99 I HA 0.108 4.282 4.170 0.007 0.000 0.285 99 I C -1.358 174.770 176.117 0.017 0.000 1.168 99 I CA -1.138 60.151 61.300 -0.019 0.000 1.424 99 I CB 0.519 38.558 38.000 0.066 0.000 1.377 99 I HN 0.256 nan 8.210 nan 0.000 0.560 100 P HA -0.046 nan 4.420 nan 0.000 0.266 100 P C 0.571 177.885 177.300 0.024 0.000 1.195 100 P CA -0.324 62.784 63.100 0.013 0.000 0.768 100 P CB 0.672 32.375 31.700 0.005 0.000 0.838 101 L N 6.475 127.718 121.223 0.034 0.000 2.043 101 L HA -0.123 4.221 4.340 0.007 0.000 0.212 101 L C -0.931 175.954 176.870 0.024 0.000 1.075 101 L CA 2.576 57.456 54.840 0.066 0.000 0.752 101 L CB -2.021 40.081 42.059 0.072 0.000 0.891 101 L HN 0.401 nan 8.230 nan 0.000 0.432 102 P HA -0.168 nan 4.420 nan 0.000 0.216 102 P C 1.865 179.116 177.300 -0.082 0.000 1.150 102 P CA 1.126 64.187 63.100 -0.065 0.000 0.837 102 P CB -0.059 31.604 31.700 -0.062 0.000 0.786 103 L N -0.999 120.165 121.223 -0.097 0.000 2.131 103 L HA -0.023 4.321 4.340 0.007 0.000 0.206 103 L C 2.158 178.879 176.870 -0.249 0.000 1.087 103 L CA 1.460 56.157 54.840 -0.239 0.000 0.767 103 L CB -1.107 40.813 42.059 -0.231 0.000 0.917 103 L HN -0.143 nan 8.230 nan 0.000 0.441 104 I N -0.299 120.258 120.570 -0.022 0.000 2.163 104 I HA -0.359 3.815 4.170 0.007 0.000 0.243 104 I C 2.561 178.793 176.117 0.193 0.000 1.085 104 I CA 1.737 63.129 61.300 0.153 0.000 1.347 104 I CB -0.378 37.778 38.000 0.259 0.000 1.044 104 I HN 0.319 nan 8.210 nan 0.000 0.408 105 K N 0.443 120.929 120.400 0.142 0.000 2.057 105 K HA -0.209 4.115 4.320 0.007 0.000 0.207 105 K C 2.370 179.091 176.600 0.202 0.000 1.049 105 K CA 1.783 58.164 56.287 0.157 0.000 0.931 105 K CB -0.107 32.311 32.500 -0.137 0.000 0.714 105 K HN 0.155 nan 8.250 nan 0.000 0.440 106 S N -0.381 115.361 115.700 0.071 0.000 2.356 106 S HA -0.172 4.302 4.470 0.007 0.000 0.223 106 S C 1.946 176.688 174.600 0.237 0.000 1.032 106 S CA 1.062 59.317 58.200 0.092 0.000 1.005 106 S CB -0.429 62.758 63.200 -0.022 0.000 0.867 106 S HN 0.388 nan 8.310 nan 0.000 0.449 107 Y N 1.251 121.605 120.300 0.089 0.000 2.128 107 Y HA -0.053 4.501 4.550 0.007 0.000 0.284 107 Y C 2.393 178.323 175.900 0.051 0.000 1.154 107 Y CA 0.797 58.933 58.100 0.060 0.000 1.149 107 Y CB -1.387 37.113 38.460 0.067 0.000 0.976 107 Y HN 0.315 nan 8.280 nan 0.000 0.505 108 L N -0.762 120.612 121.223 0.252 0.000 2.012 108 L HA -0.224 4.120 4.340 0.007 0.000 0.210 108 L C 2.325 179.236 176.870 0.067 0.000 1.073 108 L CA 1.561 56.483 54.840 0.136 0.000 0.748 108 L CB -1.132 40.962 42.059 0.059 0.000 0.891 108 L HN 0.160 nan 8.230 nan 0.000 0.431 109 F N -0.135 119.719 119.950 -0.159 0.000 2.095 109 F HA -0.299 4.232 4.527 0.007 0.000 0.298 109 F C 2.519 178.173 175.800 -0.243 0.000 1.104 109 F CA 1.918 59.604 58.000 -0.523 0.000 1.232 109 F CB -0.083 38.603 39.000 -0.523 0.000 0.987 109 F HN 0.203 nan 8.300 nan 0.000 0.475 110 Q N 0.132 119.932 119.800 0.001 0.000 2.084 110 Q HA -0.200 4.144 4.340 0.007 0.000 0.202 110 Q C 2.285 178.230 176.000 -0.092 0.000 0.978 110 Q CA 1.840 57.621 55.803 -0.037 0.000 0.844 110 Q CB -0.266 28.518 28.738 0.076 0.000 0.898 110 Q HN 0.493 nan 8.270 nan 0.000 0.426 111 L N 0.133 121.310 121.223 -0.077 0.000 2.156 111 L HA -0.152 4.192 4.340 0.007 0.000 0.208 111 L C 2.202 178.989 176.870 -0.139 0.000 1.095 111 L CA 0.630 55.413 54.840 -0.096 0.000 0.770 111 L CB -0.255 41.755 42.059 -0.081 0.000 0.914 111 L HN 0.245 nan 8.230 nan 0.000 0.439 112 L N -0.756 120.359 121.223 -0.180 0.000 2.141 112 L HA -0.215 4.129 4.340 0.007 0.000 0.209 112 L C 2.671 179.384 176.870 -0.261 0.000 1.094 112 L CA 1.149 55.865 54.840 -0.206 0.000 0.763 112 L CB -0.364 41.557 42.059 -0.230 0.000 0.908 112 L HN 0.341 nan 8.230 nan 0.000 0.437 113 Q N -0.456 119.145 119.800 -0.331 0.000 2.046 113 Q HA -0.147 4.197 4.340 0.007 0.000 0.200 113 Q C 2.330 178.168 176.000 -0.270 0.000 0.975 113 Q CA 1.446 57.091 55.803 -0.264 0.000 0.836 113 Q CB -0.424 28.192 28.738 -0.204 0.000 0.896 113 Q HN 0.603 nan 8.270 nan 0.000 0.428 114 G N 1.211 109.858 108.800 -0.255 0.000 2.476 114 G HA2 -0.265 3.699 3.960 0.007 0.000 0.218 114 G HA3 -0.265 3.699 3.960 0.007 0.000 0.218 114 G C 1.411 176.185 174.900 -0.210 0.000 1.164 114 G CA 0.742 45.645 45.100 -0.328 0.000 0.768 114 G HN 0.183 nan 8.290 nan 0.000 0.560 115 L N 0.572 121.662 121.223 -0.221 0.000 2.046 115 L HA -0.068 4.276 4.340 0.007 0.000 0.208 115 L C 3.467 180.070 176.870 -0.445 0.000 1.077 115 L CA 0.990 55.584 54.840 -0.411 0.000 0.747 115 L CB -0.517 41.302 42.059 -0.401 0.000 0.896 115 L HN 0.333 nan 8.230 nan 0.000 0.432 116 A N -0.001 122.693 122.820 -0.209 0.000 1.908 116 A HA -0.297 4.027 4.320 0.007 0.000 0.218 116 A C 2.183 179.761 177.584 -0.010 0.000 1.181 116 A CA 1.843 53.839 52.037 -0.069 0.000 0.627 116 A CB -0.877 18.093 19.000 -0.050 0.000 0.818 116 A HN 0.429 nan 8.150 nan 0.000 0.445 117 F N 0.887 120.727 119.950 -0.182 0.000 2.084 117 F HA -0.264 4.267 4.527 0.007 0.000 0.296 117 F C 2.749 178.586 175.800 0.062 0.000 1.111 117 F CA 2.001 59.953 58.000 -0.081 0.000 1.224 117 F CB -0.587 38.232 39.000 -0.301 0.000 0.991 117 F HN 0.491 nan 8.300 nan 0.000 0.471 118 C N 0.572 119.882 119.300 0.017 0.000 2.413 118 C HA -0.217 4.247 4.460 0.007 0.000 0.276 118 C C 2.667 177.720 174.990 0.106 0.000 1.236 118 C CA 1.825 60.870 59.018 0.045 0.000 1.735 118 C CB -1.947 25.920 27.740 0.211 0.000 2.031 118 C HN 0.613 nan 8.230 nan 0.000 0.474 119 H N 1.671 120.768 119.070 0.045 0.000 2.421 119 H HA -0.094 4.466 4.556 0.007 0.000 0.298 119 H C 2.671 177.974 175.328 -0.042 0.000 1.087 119 H CA 1.510 57.575 56.048 0.028 0.000 1.330 119 H CB 0.001 29.789 29.762 0.043 0.000 1.388 119 H HN 0.783 nan 8.280 nan 0.000 0.526 120 S N 0.292 115.997 115.700 0.009 0.000 2.447 120 S HA -0.157 4.317 4.470 0.007 0.000 0.233 120 S C 1.188 175.585 174.600 -0.338 0.000 1.006 120 S CA 1.054 59.155 58.200 -0.164 0.000 0.957 120 S CB -0.261 62.801 63.200 -0.229 0.000 0.773 120 S HN 0.524 nan 8.310 nan 0.000 0.507 121 H N 1.079 120.032 119.070 -0.195 0.000 2.519 121 H HA 0.458 5.019 4.556 0.007 0.000 0.289 121 H C 0.315 175.597 175.328 -0.077 0.000 1.040 121 H CA -0.271 55.668 56.048 -0.182 0.000 1.165 121 H CB 0.214 29.786 29.762 -0.317 0.000 1.462 121 H HN 0.055 nan 8.280 nan 0.000 0.555 122 R N -0.493 120.031 120.500 0.041 0.000 3.770 122 R HA -0.127 4.217 4.340 0.007 0.000 0.305 122 R C -1.021 175.337 176.300 0.096 0.000 1.184 122 R CA 0.307 56.441 56.100 0.056 0.000 0.823 122 R CB -2.564 27.752 30.300 0.025 0.000 1.285 122 R HN 0.141 nan 8.270 nan 0.000 0.499 123 V N 1.805 121.807 119.914 0.147 0.000 2.435 123 V HA 0.430 4.554 4.120 0.007 0.000 0.290 123 V C 0.481 176.772 176.094 0.328 0.000 1.030 123 V CA -0.697 61.714 62.300 0.186 0.000 0.881 123 V CB 1.891 33.791 31.823 0.127 0.000 0.983 123 V HN 0.006 nan 8.190 nan 0.000 0.445 124 L N 3.665 125.075 121.223 0.311 0.000 2.331 124 L HA 0.504 4.848 4.340 0.007 0.000 0.275 124 L C 1.187 178.282 176.870 0.374 0.000 1.022 124 L CA -0.134 54.924 54.840 0.362 0.000 0.812 124 L CB 1.075 43.297 42.059 0.272 0.000 1.257 124 L HN 0.647 nan 8.230 nan 0.000 0.435 125 H N 2.042 121.230 119.070 0.197 0.000 2.329 125 H HA 0.063 4.623 4.556 0.006 0.000 0.306 125 H C 1.336 176.669 175.328 0.009 0.000 1.062 125 H CA 1.640 57.633 56.048 -0.092 0.000 1.364 125 H CB 0.570 30.089 29.762 -0.404 0.000 1.409 125 H HN 0.593 nan 8.280 nan 0.000 0.519 126 R N -0.221 120.457 120.500 0.296 0.000 3.428 126 R HA -0.177 4.167 4.340 0.007 0.000 0.404 126 R C -0.610 175.804 176.300 0.190 0.000 0.489 126 R CA 1.592 57.826 56.100 0.223 0.000 1.482 126 R CB -1.606 28.823 30.300 0.215 0.000 1.960 126 R HN 0.473 nan 8.270 nan 0.000 0.331 127 D N 0.525 121.135 120.400 0.350 0.000 2.952 127 D HA 0.301 4.945 4.640 0.007 0.000 0.373 127 D C -0.375 175.923 176.300 -0.004 0.000 1.360 127 D CA -0.198 53.910 54.000 0.180 0.000 0.788 127 D CB 0.168 41.053 40.800 0.142 0.000 1.192 127 D HN 0.184 nan 8.370 nan 0.000 0.462 128 L N 1.770 122.845 121.223 -0.248 0.000 2.455 128 L HA 0.227 4.571 4.340 0.007 0.000 0.272 128 L C 0.621 177.261 176.870 -0.384 0.000 1.174 128 L CA 0.579 55.124 54.840 -0.491 0.000 0.869 128 L CB 0.342 42.136 42.059 -0.441 0.000 1.130 128 L HN 0.160 nan 8.230 nan 0.000 0.474 129 K N 2.058 122.165 120.400 -0.488 0.000 2.597 129 K HA 0.383 4.707 4.320 0.007 0.000 0.282 129 K C -2.838 173.473 176.600 -0.481 0.000 0.975 129 K CA -1.558 54.293 56.287 -0.727 0.000 0.867 129 K CB 1.385 33.570 32.500 -0.525 0.000 1.465 129 K HN -0.074 nan 8.250 nan 0.000 0.417 130 P HA -0.212 nan 4.420 nan 0.000 0.217 130 P C 0.874 178.075 177.300 -0.164 0.000 1.151 130 P CA 1.540 64.516 63.100 -0.207 0.000 0.849 130 P CB 0.153 31.802 31.700 -0.086 0.000 0.787 131 Q N -1.080 118.621 119.800 -0.164 0.000 2.291 131 Q HA -0.134 4.210 4.340 0.007 0.000 0.206 131 Q C 0.652 176.567 176.000 -0.143 0.000 0.976 131 Q CA 1.289 57.014 55.803 -0.130 0.000 0.875 131 Q CB -0.568 28.100 28.738 -0.117 0.000 0.927 131 Q HN 0.474 nan 8.270 nan 0.000 0.450 132 N N -0.706 117.890 118.700 -0.173 0.000 2.275 132 N HA 0.159 4.903 4.740 0.007 0.000 0.236 132 N C -0.744 174.656 175.510 -0.183 0.000 1.154 132 N CA -0.039 52.917 53.050 -0.157 0.000 0.866 132 N CB 0.278 38.704 38.487 -0.101 0.000 1.093 132 N HN -0.004 nan 8.380 nan 0.000 0.515 133 L N 0.766 121.870 121.223 -0.199 0.000 2.313 133 L HA 0.535 4.879 4.340 0.007 0.000 0.283 133 L C -0.612 176.133 176.870 -0.207 0.000 1.013 133 L CA -0.799 53.916 54.840 -0.209 0.000 0.816 133 L CB 1.626 43.549 42.059 -0.225 0.000 1.236 133 L HN 0.033 nan 8.230 nan 0.000 0.419 134 L N 5.003 126.097 121.223 -0.215 0.000 2.346 134 L HA 0.662 5.007 4.340 0.007 0.000 0.274 134 L C -0.355 176.363 176.870 -0.252 0.000 1.007 134 L CA -0.688 54.019 54.840 -0.222 0.000 0.818 134 L CB 2.294 44.224 42.059 -0.214 0.000 1.284 134 L HN 0.548 nan 8.230 nan 0.000 0.424 135 I N -0.266 120.151 120.570 -0.254 0.000 2.892 135 I HA 0.696 4.871 4.170 0.007 0.000 0.306 135 I C -1.090 174.921 176.117 -0.177 0.000 1.078 135 I CA -0.636 60.503 61.300 -0.269 0.000 1.032 135 I CB 2.236 40.008 38.000 -0.380 0.000 1.229 135 I HN 0.624 nan 8.210 nan 0.000 0.435 136 N N 0.621 119.242 118.700 -0.131 0.000 2.577 136 N HA 0.333 5.077 4.740 0.007 0.000 0.285 136 N C 0.453 175.914 175.510 -0.081 0.000 1.309 136 N CA -0.220 52.784 53.050 -0.077 0.000 0.798 136 N CB 0.911 39.376 38.487 -0.037 0.000 1.463 136 N HN 0.740 nan 8.380 nan 0.000 0.518 137 T N -3.115 111.395 114.554 -0.073 0.000 3.025 137 T HA -0.056 4.299 4.350 0.007 0.000 0.270 137 T C 0.525 175.202 174.700 -0.039 0.000 1.126 137 T CA 0.934 62.992 62.100 -0.071 0.000 1.105 137 T CB -0.313 68.508 68.868 -0.078 0.000 0.884 137 T HN 0.570 nan 8.240 nan 0.000 0.522 138 E N 1.058 121.243 120.200 -0.025 0.000 2.489 138 E HA 0.234 4.588 4.350 0.007 0.000 0.193 138 E C 1.685 178.289 176.600 0.006 0.000 1.057 138 E CA 0.529 56.923 56.400 -0.009 0.000 0.866 138 E CB -0.084 29.612 29.700 -0.007 0.000 0.916 138 E HN 0.725 nan 8.360 nan 0.000 0.500 139 G N 1.296 110.107 108.800 0.018 0.000 2.157 139 G HA2 -0.266 3.698 3.960 0.007 0.000 0.239 139 G HA3 -0.266 3.698 3.960 0.007 0.000 0.239 139 G C 0.470 175.462 174.900 0.152 0.000 0.982 139 G CA 0.095 45.242 45.100 0.077 0.000 0.650 139 G HN 0.526 nan 8.290 nan 0.000 0.527 140 A N -0.368 122.489 122.820 0.062 0.000 2.322 140 A HA 0.810 5.134 4.320 0.007 0.000 0.269 140 A C 0.073 177.618 177.584 -0.065 0.000 1.094 140 A CA 0.304 52.357 52.037 0.027 0.000 0.807 140 A CB 0.859 19.850 19.000 -0.015 0.000 1.047 140 A HN 1.404 nan 8.150 nan 0.000 0.487 141 I N 0.477 120.976 120.570 -0.118 0.000 2.647 141 I HA 0.535 4.709 4.170 0.007 0.000 0.295 141 I C -0.857 175.165 176.117 -0.157 0.000 1.078 141 I CA -0.549 60.579 61.300 -0.287 0.000 1.048 141 I CB 1.774 39.434 38.000 -0.568 0.000 1.239 141 I HN 0.678 nan 8.210 nan 0.000 0.421 142 K N 7.209 127.514 120.400 -0.159 0.000 2.464 142 K HA 0.512 4.836 4.320 0.007 0.000 0.253 142 K C -1.548 175.006 176.600 -0.078 0.000 0.933 142 K CA -0.819 55.422 56.287 -0.076 0.000 0.801 142 K CB 2.551 35.020 32.500 -0.050 0.000 1.271 142 K HN 0.477 nan 8.250 nan 0.000 0.430 143 L N 2.166 123.387 121.223 -0.003 0.000 2.367 143 L HA 0.452 4.796 4.340 0.007 0.000 0.275 143 L C 0.141 177.074 176.870 0.105 0.000 1.129 143 L CA -0.095 54.748 54.840 0.006 0.000 0.839 143 L CB 1.021 43.130 42.059 0.083 0.000 1.133 143 L HN 0.743 nan 8.230 nan 0.000 0.453 144 A N 1.672 124.508 122.820 0.026 0.000 2.485 144 A HA 0.585 4.909 4.320 0.007 0.000 0.292 144 A C -0.273 177.334 177.584 0.038 0.000 1.147 144 A CA -0.398 51.640 52.037 0.000 0.000 0.750 144 A CB 1.214 20.114 19.000 -0.168 0.000 1.331 144 A HN 0.737 nan 8.150 nan 0.000 0.419 145 D N -1.234 119.124 120.400 -0.070 0.000 2.705 145 D HA -0.154 4.490 4.640 0.007 0.000 0.240 145 D C -0.931 175.287 176.300 -0.138 0.000 1.137 145 D CA 0.598 54.552 54.000 -0.076 0.000 0.677 145 D CB -1.693 39.059 40.800 -0.080 0.000 1.049 145 D HN 0.413 nan 8.370 nan 0.000 0.427 146 F N 0.278 120.049 119.950 -0.297 0.000 2.590 146 F HA 0.281 4.813 4.527 0.007 0.000 0.389 146 F C 2.028 177.622 175.800 -0.342 0.000 1.049 146 F CA 0.939 58.609 58.000 -0.550 0.000 1.199 146 F CB 0.619 39.471 39.000 -0.248 0.000 1.058 146 F HN 0.213 nan 8.300 nan 0.000 0.556 147 G N 6.615 115.214 108.800 -0.336 0.000 3.003 147 G HA2 0.077 4.041 3.960 0.007 0.000 0.266 147 G HA3 0.077 4.041 3.960 0.007 0.000 0.266 147 G C 0.520 175.428 174.900 0.013 0.000 0.755 147 G CA -0.468 44.582 45.100 -0.082 0.000 2.061 147 G HN 0.651 nan 8.290 nan 0.000 0.599 148 L N 1.777 123.023 121.223 0.038 0.000 2.697 148 L HA 0.210 4.554 4.340 0.007 0.000 0.239 148 L C 1.241 178.139 176.870 0.047 0.000 1.430 148 L CA -0.263 54.614 54.840 0.062 0.000 1.193 148 L CB -0.647 41.450 42.059 0.063 0.000 1.516 148 L HN 0.467 nan 8.230 nan 0.000 0.439 164 V N 3.031 122.912 119.914 -0.055 0.000 2.555 164 V HA 0.391 4.515 4.120 0.007 0.000 0.286 164 V C 0.653 176.695 176.094 -0.087 0.000 1.044 164 V CA 0.686 62.950 62.300 -0.059 0.000 1.026 164 V CB 1.660 33.464 31.823 -0.032 0.000 0.981 164 V HN 1.058 nan 8.190 nan 0.000 0.480 165 T N 8.419 122.899 114.554 -0.124 0.000 2.832 165 T HA 0.334 4.689 4.350 0.007 0.000 0.296 165 T C 0.919 175.578 174.700 -0.069 0.000 0.968 165 T CA -0.098 61.873 62.100 -0.215 0.000 1.107 165 T CB 0.834 69.509 68.868 -0.322 0.000 0.916 165 T HN 0.592 nan 8.240 nan 0.000 0.517 166 L N 1.680 122.891 121.223 -0.020 0.000 2.693 166 L HA 0.187 4.531 4.340 0.007 0.000 0.235 166 L C 1.506 178.501 176.870 0.207 0.000 1.127 166 L CA -0.188 54.710 54.840 0.098 0.000 0.914 166 L CB 0.050 42.161 42.059 0.087 0.000 1.193 166 L HN 0.679 nan 8.230 nan 0.000 0.502 167 W N -0.139 121.103 121.300 -0.097 0.000 2.392 167 W HA -0.137 4.527 4.660 0.007 0.000 0.279 167 W C 1.507 177.770 176.519 -0.426 0.000 1.225 167 W CA 0.514 57.654 57.345 -0.341 0.000 1.233 167 W CB -0.860 28.211 29.460 -0.648 0.000 1.122 167 W HN 0.213 nan 8.180 nan 0.000 0.561 168 Y N -0.826 119.686 120.300 0.353 0.000 2.555 168 Y HA 0.300 4.853 4.550 0.006 0.000 0.259 168 Y C 1.056 177.160 175.900 0.341 0.000 1.179 168 Y CA -0.712 57.585 58.100 0.327 0.000 1.230 168 Y CB -0.407 38.168 38.460 0.192 0.000 1.146 168 Y HN -0.400 nan 8.280 nan 0.000 0.526 169 R N 1.722 122.403 120.500 0.303 0.000 2.347 169 R HA 0.455 4.800 4.340 0.007 0.000 0.304 169 R C 0.327 176.557 176.300 -0.117 0.000 1.072 169 R CA -0.250 55.913 56.100 0.104 0.000 0.980 169 R CB 0.718 31.027 30.300 0.016 0.000 0.986 169 R HN 0.233 nan 8.270 nan 0.000 0.448 170 A N 5.906 128.513 122.820 -0.355 0.000 2.483 170 A HA 0.128 4.452 4.320 0.007 0.000 0.238 170 A C -1.295 175.896 177.584 -0.655 0.000 1.070 170 A CA -1.090 50.373 52.037 -0.957 0.000 0.770 170 A CB 0.094 18.803 19.000 -0.485 0.000 1.008 170 A HN 0.547 nan 8.150 nan 0.000 0.497 171 P HA -0.190 nan 4.420 nan 0.000 0.218 171 P C 1.095 178.474 177.300 0.131 0.000 1.149 171 P CA 1.477 64.460 63.100 -0.194 0.000 0.817 171 P CB 0.039 31.757 31.700 0.029 0.000 0.785 172 E N 0.752 121.064 120.200 0.187 0.000 2.153 172 E HA -0.155 4.199 4.350 0.007 0.000 0.194 172 E C 2.095 178.764 176.600 0.114 0.000 0.988 172 E CA 1.066 57.655 56.400 0.314 0.000 0.811 172 E CB -1.186 28.724 29.700 0.350 0.000 0.746 172 E HN 0.299 nan 8.360 nan 0.000 0.466 173 I N 1.046 121.585 120.570 -0.052 0.000 2.233 173 I HA -0.228 3.946 4.170 0.007 0.000 0.243 173 I C 2.738 178.835 176.117 -0.034 0.000 1.093 173 I CA 0.832 62.067 61.300 -0.109 0.000 1.380 173 I CB -0.300 37.520 38.000 -0.301 0.000 1.067 173 I HN 0.023 nan 8.210 nan 0.000 0.413 174 L N 0.345 121.539 121.223 -0.048 0.000 2.127 174 L HA -0.196 4.148 4.340 0.007 0.000 0.211 174 L C 2.140 179.029 176.870 0.032 0.000 1.089 174 L CA 1.244 56.065 54.840 -0.032 0.000 0.757 174 L CB -0.386 41.624 42.059 -0.082 0.000 0.899 174 L HN 0.300 nan 8.230 nan 0.000 0.434 175 L N -0.548 120.730 121.223 0.092 0.000 2.612 175 L HA 0.171 4.515 4.340 0.007 0.000 0.230 175 L C 1.313 178.243 176.870 0.100 0.000 1.140 175 L CA 0.464 55.387 54.840 0.139 0.000 0.896 175 L CB -0.187 41.973 42.059 0.168 0.000 1.065 175 L HN 0.457 nan 8.230 nan 0.000 0.447 176 G N -0.674 108.172 108.800 0.077 0.000 2.141 176 G HA2 -0.294 3.670 3.960 0.007 0.000 0.231 176 G HA3 -0.294 3.670 3.960 0.007 0.000 0.231 176 G C 0.337 175.279 174.900 0.070 0.000 0.984 176 G CA -0.066 45.071 45.100 0.062 0.000 0.660 176 G HN 0.322 nan 8.290 nan 0.000 0.525 177 C N 1.236 120.603 119.300 0.111 0.000 2.592 177 C HA 0.526 4.990 4.460 0.007 0.000 0.408 177 C C 2.184 177.244 174.990 0.116 0.000 1.436 177 C CA 1.527 60.629 59.018 0.140 0.000 1.595 177 C CB -0.374 27.501 27.740 0.225 0.000 2.487 177 C HN 0.985 nan 8.230 nan 0.000 0.610 178 K N 4.080 124.445 120.400 -0.058 0.000 2.076 178 K HA -0.002 4.322 4.320 0.007 0.000 0.204 178 K C 0.671 176.894 176.600 -0.628 0.000 1.051 178 K CA 1.312 57.365 56.287 -0.390 0.000 0.949 178 K CB -0.414 31.679 32.500 -0.679 0.000 0.726 178 K HN 0.896 nan 8.250 nan 0.000 0.443 179 Y N 1.290 121.578 120.300 -0.021 0.000 2.723 179 Y HA 0.314 4.868 4.550 0.007 0.000 0.374 179 Y C -0.052 175.810 175.900 -0.063 0.000 1.062 179 Y CA -1.992 56.040 58.100 -0.113 0.000 1.321 179 Y CB -0.573 37.858 38.460 -0.049 0.000 1.405 179 Y HN 0.392 nan 8.280 nan 0.000 0.583 180 Y N -0.809 119.555 120.300 0.107 0.000 2.281 180 Y HA 0.629 5.184 4.550 0.007 0.000 0.337 180 Y C 0.512 176.463 175.900 0.085 0.000 1.304 180 Y CA -1.533 56.625 58.100 0.096 0.000 1.465 180 Y CB 0.378 38.878 38.460 0.067 0.000 1.350 180 Y HN 0.200 nan 8.280 nan 0.000 0.575 181 S N -1.192 114.693 115.700 0.309 0.000 2.759 181 S HA 0.288 4.762 4.470 0.007 0.000 0.310 181 S C 0.974 175.643 174.600 0.115 0.000 1.123 181 S CA -0.221 58.069 58.200 0.149 0.000 0.959 181 S CB 0.850 64.108 63.200 0.096 0.000 1.172 181 S HN 0.996 nan 8.310 nan 0.000 0.539 182 T N -1.669 112.846 114.554 -0.066 0.000 2.869 182 T HA -0.135 4.220 4.350 0.007 0.000 0.270 182 T C 1.896 176.490 174.700 -0.177 0.000 1.082 182 T CA 1.369 63.253 62.100 -0.361 0.000 1.123 182 T CB -1.133 67.189 68.868 -0.909 0.000 0.856 182 T HN 1.004 nan 8.240 nan 0.000 0.499 183 A N 1.736 124.546 122.820 -0.016 0.000 2.076 183 A HA 0.063 4.387 4.320 0.007 0.000 0.220 183 A C 2.703 180.375 177.584 0.147 0.000 1.160 183 A CA 1.640 53.727 52.037 0.083 0.000 0.653 183 A CB -1.097 17.956 19.000 0.088 0.000 0.801 183 A HN 0.889 nan 8.150 nan 0.000 0.455 184 V N -1.956 118.034 119.914 0.126 0.000 2.407 184 V HA -0.220 3.905 4.120 0.007 0.000 0.248 184 V C 1.676 177.888 176.094 0.196 0.000 1.055 184 V CA 2.446 64.814 62.300 0.112 0.000 1.049 184 V CB -0.780 31.026 31.823 -0.028 0.000 0.662 184 V HN 0.408 nan 8.190 nan 0.000 0.455 185 D N 0.521 121.048 120.400 0.211 0.000 2.149 185 D HA -0.020 4.624 4.640 0.007 0.000 0.201 185 D C 2.244 178.673 176.300 0.215 0.000 0.972 185 D CA 1.309 55.442 54.000 0.220 0.000 0.835 185 D CB -0.106 40.889 40.800 0.325 0.000 0.966 185 D HN 0.413 nan 8.370 nan 0.000 0.476 186 I N 0.602 121.320 120.570 0.247 0.000 2.226 186 I HA -0.227 3.947 4.170 0.007 0.000 0.245 186 I C 2.382 178.626 176.117 0.213 0.000 1.100 186 I CA 0.789 62.212 61.300 0.205 0.000 1.374 186 I CB -1.027 37.090 38.000 0.196 0.000 1.057 186 I HN 0.278 nan 8.210 nan 0.000 0.413 187 W N 2.177 123.527 121.300 0.084 0.000 2.333 187 W HA -0.248 4.416 4.660 0.006 0.000 0.316 187 W C 2.600 179.194 176.519 0.124 0.000 1.215 187 W CA 2.026 59.425 57.345 0.089 0.000 1.278 187 W CB -0.464 29.038 29.460 0.069 0.000 1.154 187 W HN 0.098 nan 8.180 nan 0.000 0.486 188 S N 1.240 117.182 115.700 0.404 0.000 2.370 188 S HA -0.244 4.230 4.470 0.007 0.000 0.226 188 S C 1.716 176.414 174.600 0.164 0.000 1.033 188 S CA 1.660 60.056 58.200 0.328 0.000 1.011 188 S CB -0.907 62.426 63.200 0.221 0.000 0.852 188 S HN 0.259 nan 8.310 nan 0.000 0.457 189 L N 2.042 123.321 121.223 0.093 0.000 2.093 189 L HA 0.065 4.409 4.340 0.007 0.000 0.208 189 L C 2.236 179.157 176.870 0.085 0.000 1.085 189 L CA 1.795 56.666 54.840 0.051 0.000 0.755 189 L CB -1.328 40.748 42.059 0.028 0.000 0.904 189 L HN 0.300 nan 8.230 nan 0.000 0.435 190 G N -1.160 107.666 108.800 0.044 0.000 2.446 190 G HA2 -0.293 3.671 3.960 0.007 0.000 0.217 190 G HA3 -0.293 3.671 3.960 0.007 0.000 0.217 190 G C 1.608 176.478 174.900 -0.051 0.000 1.168 190 G CA 1.063 46.172 45.100 0.014 0.000 0.771 190 G HN 0.531 nan 8.290 nan 0.000 0.551 191 C N 0.344 119.580 119.300 -0.106 0.000 2.413 191 C HA 0.022 4.486 4.460 0.007 0.000 0.277 191 C C 2.837 177.885 174.990 0.095 0.000 1.265 191 C CA 0.494 59.471 59.018 -0.068 0.000 1.752 191 C CB -1.007 26.794 27.740 0.100 0.000 1.998 191 C HN 0.474 nan 8.230 nan 0.000 0.489 192 I N -0.077 120.610 120.570 0.194 0.000 2.252 192 I HA -0.204 3.970 4.170 0.007 0.000 0.245 192 I C 2.400 178.631 176.117 0.191 0.000 1.102 192 I CA 1.604 63.011 61.300 0.178 0.000 1.385 192 I CB -0.556 37.478 38.000 0.056 0.000 1.064 192 I HN 0.367 nan 8.210 nan 0.000 0.414 193 F N 1.824 121.774 119.950 0.001 0.000 2.065 193 F HA -0.357 4.174 4.527 0.006 0.000 0.298 193 F C 2.611 178.381 175.800 -0.050 0.000 1.112 193 F CA 1.435 59.435 58.000 -0.002 0.000 1.212 193 F CB -0.022 38.960 39.000 -0.029 0.000 0.975 193 F HN 0.060 nan 8.300 nan 0.000 0.476 194 A N 0.056 122.752 122.820 -0.207 0.000 1.883 194 A HA -0.304 4.020 4.320 0.007 0.000 0.217 194 A C 2.079 179.524 177.584 -0.231 0.000 1.186 194 A CA 2.009 53.812 52.037 -0.390 0.000 0.624 194 A CB -1.146 17.589 19.000 -0.442 0.000 0.822 194 A HN 0.624 nan 8.150 nan 0.000 0.444 195 E N -0.761 119.373 120.200 -0.110 0.000 2.085 195 E HA -0.208 4.146 4.350 0.007 0.000 0.194 195 E C 2.099 178.702 176.600 0.004 0.000 0.994 195 E CA 1.437 57.813 56.400 -0.040 0.000 0.801 195 E CB -0.205 29.541 29.700 0.076 0.000 0.743 195 E HN 0.661 nan 8.360 nan 0.000 0.453 196 M N -0.084 119.557 119.600 0.069 0.000 2.108 196 M HA -0.192 4.292 4.480 0.007 0.000 0.261 196 M C 2.309 178.636 176.300 0.045 0.000 1.066 196 M CA 1.196 56.559 55.300 0.105 0.000 1.107 196 M CB -0.102 32.629 32.600 0.218 0.000 1.356 196 M HN 0.109 nan 8.290 nan 0.000 0.406 197 V N 0.007 119.913 119.914 -0.014 0.000 2.307 197 V HA -0.215 3.909 4.120 0.007 0.000 0.245 197 V C 2.522 178.561 176.094 -0.092 0.000 1.045 197 V CA 2.324 64.584 62.300 -0.067 0.000 1.024 197 V CB -1.048 30.658 31.823 -0.196 0.000 0.651 197 V HN 0.636 nan 8.190 nan 0.000 0.449 198 T N -2.962 111.515 114.554 -0.129 0.000 3.057 198 T HA 0.030 4.385 4.350 0.007 0.000 0.254 198 T C 1.059 175.700 174.700 -0.098 0.000 1.094 198 T CA 0.253 62.274 62.100 -0.132 0.000 1.088 198 T CB -0.124 68.632 68.868 -0.186 0.000 0.934 198 T HN 0.482 nan 8.240 nan 0.000 0.497 199 R N 0.015 120.472 120.500 -0.073 0.000 3.651 199 R HA -0.110 4.234 4.340 0.007 0.000 0.292 199 R C -0.100 176.165 176.300 -0.059 0.000 1.161 199 R CA 0.526 56.597 56.100 -0.050 0.000 0.787 199 R CB -1.960 28.311 30.300 -0.047 0.000 1.249 199 R HN 0.492 nan 8.270 nan 0.000 0.476 200 R N -0.215 120.232 120.500 -0.088 0.000 2.584 200 R HA 0.558 4.902 4.340 0.007 0.000 0.276 200 R C -0.937 175.266 176.300 -0.161 0.000 1.046 200 R CA -0.090 55.939 56.100 -0.118 0.000 0.906 200 R CB 1.665 31.875 30.300 -0.150 0.000 1.215 200 R HN 0.189 nan 8.270 nan 0.000 0.449 201 A N 3.327 126.038 122.820 -0.183 0.000 2.546 201 A HA 0.013 4.337 4.320 0.007 0.000 0.243 201 A C 0.968 178.304 177.584 -0.414 0.000 1.063 201 A CA -0.098 51.777 52.037 -0.269 0.000 0.757 201 A CB 0.250 18.955 19.000 -0.492 0.000 0.991 201 A HN 0.746 nan 8.150 nan 0.000 0.503 202 L N 2.690 123.629 121.223 -0.474 0.000 2.005 202 L HA 0.120 4.464 4.340 0.007 0.000 0.207 202 L C 0.529 176.923 176.870 -0.793 0.000 1.072 202 L CA 1.862 56.255 54.840 -0.746 0.000 0.744 202 L CB -0.263 41.203 42.059 -0.987 0.000 0.895 202 L HN 0.652 nan 8.230 nan 0.000 0.433 203 F N 0.901 120.631 119.950 -0.366 0.000 2.660 203 F HA 0.356 4.886 4.527 0.006 0.000 0.352 203 F C -2.093 173.356 175.800 -0.586 0.000 1.257 203 F CA -1.685 56.104 58.000 -0.353 0.000 1.200 203 F CB 0.730 39.629 39.000 -0.169 0.000 1.473 203 F HN 0.010 nan 8.300 nan 0.000 0.561 204 P HA 0.148 nan 4.420 nan 0.000 0.225 204 P C 0.399 177.294 177.300 -0.675 0.000 1.830 204 P CA 0.240 62.370 63.100 -1.616 0.000 1.051 204 P CB 0.524 31.241 31.700 -1.637 0.000 1.929 205 G N 2.099 110.757 108.800 -0.238 0.000 2.476 205 G HA2 0.287 4.251 3.960 0.007 0.000 0.269 205 G HA3 0.287 4.251 3.960 0.007 0.000 0.269 205 G C 0.311 175.344 174.900 0.222 0.000 1.195 205 G CA -0.458 44.646 45.100 0.008 0.000 0.843 205 G HN 0.338 nan 8.290 nan 0.000 0.545 206 D N -1.774 118.696 120.400 0.116 0.000 2.513 206 D HA 0.165 4.809 4.640 0.007 0.000 0.222 206 D C 0.597 176.924 176.300 0.045 0.000 1.210 206 D CA 0.162 54.239 54.000 0.128 0.000 0.825 206 D CB 0.178 41.045 40.800 0.112 0.000 1.037 206 D HN 0.487 nan 8.370 nan 0.000 0.506 207 S N -1.661 114.043 115.700 0.006 0.000 2.636 207 S HA 0.317 4.791 4.470 0.007 0.000 0.268 207 S C 0.389 174.942 174.600 -0.078 0.000 1.159 207 S CA -0.748 57.430 58.200 -0.037 0.000 0.815 207 S CB 1.628 64.793 63.200 -0.057 0.000 1.130 207 S HN -0.148 nan 8.310 nan 0.000 0.471 208 E N -0.322 119.818 120.200 -0.100 0.000 2.107 208 E HA -0.038 4.316 4.350 0.007 0.000 0.191 208 E C 1.495 177.947 176.600 -0.245 0.000 0.982 208 E CA 1.085 57.406 56.400 -0.131 0.000 0.809 208 E CB -0.170 29.471 29.700 -0.098 0.000 0.756 208 E HN 0.553 nan 8.360 nan 0.000 0.459 209 I N 1.345 121.727 120.570 -0.315 0.000 2.406 209 I HA -0.185 3.990 4.170 0.007 0.000 0.249 209 I C 1.827 177.534 176.117 -0.683 0.000 1.122 209 I CA 1.282 62.218 61.300 -0.607 0.000 1.431 209 I CB -0.034 37.601 38.000 -0.608 0.000 1.087 209 I HN -0.030 nan 8.210 nan 0.000 0.424 210 D N -0.529 119.653 120.400 -0.363 0.000 2.149 210 D HA -0.291 4.354 4.640 0.007 0.000 0.198 210 D C 2.146 178.316 176.300 -0.217 0.000 0.990 210 D CA 1.300 55.168 54.000 -0.221 0.000 0.839 210 D CB -0.002 40.733 40.800 -0.109 0.000 0.948 210 D HN 0.328 nan 8.370 nan 0.000 0.460 211 Q N -0.447 119.227 119.800 -0.210 0.000 2.046 211 Q HA -0.070 4.274 4.340 0.007 0.000 0.200 211 Q C 1.936 177.747 176.000 -0.314 0.000 0.975 211 Q CA 1.003 56.697 55.803 -0.181 0.000 0.836 211 Q CB -0.547 28.132 28.738 -0.099 0.000 0.896 211 Q HN 0.338 nan 8.270 nan 0.000 0.428 212 L N -0.409 120.552 121.223 -0.437 0.000 2.046 212 L HA -0.047 4.297 4.340 0.007 0.000 0.208 212 L C 2.040 178.408 176.870 -0.836 0.000 1.077 212 L CA 1.751 56.171 54.840 -0.700 0.000 0.747 212 L CB -0.686 40.883 42.059 -0.816 0.000 0.896 212 L HN 0.382 nan 8.230 nan 0.000 0.432 213 F N -1.094 118.418 119.950 -0.730 0.000 2.259 213 F HA -0.162 4.370 4.527 0.007 0.000 0.298 213 F C 2.526 177.976 175.800 -0.584 0.000 1.088 213 F CA 0.094 57.732 58.000 -0.603 0.000 1.358 213 F CB -0.115 38.713 39.000 -0.287 0.000 1.040 213 F HN 0.055 nan 8.300 nan 0.000 0.505 214 R N 0.735 121.079 120.500 -0.260 0.000 2.091 214 R HA -0.176 4.169 4.340 0.007 0.000 0.238 214 R C 2.088 178.215 176.300 -0.288 0.000 1.136 214 R CA 1.527 57.486 56.100 -0.235 0.000 0.959 214 R CB -0.491 29.733 30.300 -0.128 0.000 0.856 214 R HN 0.311 nan 8.270 nan 0.000 0.437 215 I N -0.033 120.222 120.570 -0.526 0.000 2.163 215 I HA -0.306 3.868 4.170 0.007 0.000 0.243 215 I C 2.062 178.222 176.117 0.071 0.000 1.085 215 I CA 1.606 62.528 61.300 -0.630 0.000 1.347 215 I CB -0.350 37.396 38.000 -0.422 0.000 1.044 215 I HN 0.153 nan 8.210 nan 0.000 0.408 216 F N 0.553 120.488 119.950 -0.026 0.000 2.186 216 F HA -0.168 4.364 4.527 0.008 0.000 0.299 216 F C 2.805 178.601 175.800 -0.007 0.000 1.090 216 F CA 0.521 58.601 58.000 0.132 0.000 1.307 216 F CB -0.341 38.803 39.000 0.238 0.000 1.019 216 F HN -0.048 nan 8.300 nan 0.000 0.489 217 R N -0.187 120.179 120.500 -0.223 0.000 2.120 217 R HA -0.107 4.237 4.340 0.007 0.000 0.234 217 R C 1.994 178.247 176.300 -0.078 0.000 1.123 217 R CA 1.762 57.585 56.100 -0.463 0.000 0.975 217 R CB -0.475 29.392 30.300 -0.722 0.000 0.866 217 R HN 0.205 nan 8.270 nan 0.000 0.446 218 T N 0.461 115.044 114.554 0.048 0.000 2.953 218 T HA 0.111 4.465 4.350 0.007 0.000 0.247 218 T C 1.573 176.394 174.700 0.201 0.000 1.029 218 T CA 0.593 62.770 62.100 0.128 0.000 1.144 218 T CB 0.197 69.231 68.868 0.278 0.000 0.870 218 T HN 0.090 nan 8.240 nan 0.000 0.446 219 L N 0.632 122.024 121.223 0.282 0.000 2.607 219 L HA 0.383 4.727 4.340 0.007 0.000 0.228 219 L C 1.061 178.197 176.870 0.444 0.000 1.123 219 L CA -0.284 54.761 54.840 0.340 0.000 0.890 219 L CB -0.356 41.828 42.059 0.208 0.000 1.103 219 L HN 0.425 nan 8.230 nan 0.000 0.468 220 G N 0.266 109.301 108.800 0.392 0.000 2.785 220 G HA2 -0.193 3.771 3.960 0.007 0.000 0.686 220 G HA3 -0.193 3.771 3.960 0.007 0.000 0.686 220 G C -0.239 174.816 174.900 0.259 0.000 1.155 220 G CA -0.868 44.430 45.100 0.331 0.000 0.760 220 G HN -0.055 nan 8.290 nan 0.000 0.624 221 T N 5.003 119.615 114.554 0.096 0.000 2.867 221 T HA 0.439 4.793 4.350 0.007 0.000 0.297 221 T C -1.278 173.192 174.700 -0.382 0.000 0.989 221 T CA 0.338 62.227 62.100 -0.352 0.000 1.159 221 T CB 0.949 69.688 68.868 -0.216 0.000 0.928 221 T HN 0.632 nan 8.240 nan 0.000 0.538 222 P HA 0.326 nan 4.420 nan 0.000 0.275 222 P C -0.890 176.279 177.300 -0.219 0.000 1.228 222 P CA -0.381 62.408 63.100 -0.518 0.000 0.786 222 P CB 0.817 32.052 31.700 -0.775 0.000 0.927 223 D N -0.413 119.924 120.400 -0.104 0.000 2.744 223 D HA 0.159 4.804 4.640 0.007 0.000 0.304 223 D C 0.723 176.981 176.300 -0.069 0.000 1.179 223 D CA -0.566 53.380 54.000 -0.089 0.000 1.024 223 D CB 0.095 40.868 40.800 -0.045 0.000 1.453 223 D HN 0.094 nan 8.370 nan 0.000 0.529 224 E N -0.440 119.705 120.200 -0.092 0.000 2.265 224 E HA -0.039 4.315 4.350 0.007 0.000 0.196 224 E C 1.970 178.573 176.600 0.005 0.000 0.996 224 E CA 0.547 56.909 56.400 -0.064 0.000 0.832 224 E CB -0.097 29.553 29.700 -0.084 0.000 0.756 224 E HN 0.351 nan 8.360 nan 0.000 0.491 225 V N 1.137 121.060 119.914 0.015 0.000 2.270 225 V HA -0.194 3.930 4.120 0.007 0.000 0.245 225 V C 2.558 178.691 176.094 0.066 0.000 1.043 225 V CA 1.854 64.174 62.300 0.033 0.000 1.014 225 V CB -0.603 31.238 31.823 0.029 0.000 0.645 225 V HN 0.248 nan 8.190 nan 0.000 0.447 226 V N -4.952 115.022 119.914 0.100 0.000 3.354 226 V HA 0.113 4.237 4.120 0.007 0.000 0.258 226 V C 0.657 176.882 176.094 0.219 0.000 1.159 226 V CA 0.278 62.662 62.300 0.141 0.000 1.125 226 V CB 0.121 32.056 31.823 0.188 0.000 0.774 226 V HN 0.591 nan 8.190 nan 0.000 0.464 227 W N 2.439 123.733 121.300 -0.010 0.000 2.258 227 W HA 0.585 5.249 4.660 0.006 0.000 0.287 227 W C -3.358 173.134 176.519 -0.045 0.000 1.024 227 W CA -3.245 54.096 57.345 -0.007 0.000 1.377 227 W CB 0.904 30.352 29.460 -0.021 0.000 1.351 227 W HN 0.100 nan 8.180 nan 0.000 0.334 228 P HA 0.228 nan 4.420 nan 0.000 0.263 228 P C 0.911 178.229 177.300 0.030 0.000 1.195 228 P CA 2.274 65.427 63.100 0.089 0.000 0.762 228 P CB 0.707 32.462 31.700 0.090 0.000 0.799 229 G N 2.027 110.757 108.800 -0.117 0.000 2.195 229 G HA2 -0.314 3.650 3.960 0.007 0.000 0.246 229 G HA3 -0.314 3.650 3.960 0.007 0.000 0.246 229 G C 1.013 175.662 174.900 -0.418 0.000 0.984 229 G CA 0.128 45.114 45.100 -0.189 0.000 0.633 229 G HN 0.497 nan 8.290 nan 0.000 0.525 230 V N 1.851 121.360 119.914 -0.676 0.000 2.392 230 V HA -0.148 3.976 4.120 0.007 0.000 0.249 230 V C 3.024 178.575 176.094 -0.906 0.000 1.059 230 V CA 3.930 65.605 62.300 -1.043 0.000 1.051 230 V CB -0.522 30.628 31.823 -1.121 0.000 0.658 230 V HN 1.095 nan 8.190 nan 0.000 0.455 231 T N -2.880 111.154 114.554 -0.868 0.000 3.072 231 T HA -0.025 4.329 4.350 0.007 0.000 0.266 231 T C 1.342 175.721 174.700 -0.534 0.000 1.127 231 T CA 1.170 62.599 62.100 -1.118 0.000 1.107 231 T CB -0.242 68.201 68.868 -0.708 0.000 0.910 231 T HN 0.539 nan 8.240 nan 0.000 0.513 232 S N 1.040 116.533 115.700 -0.345 0.000 2.568 232 S HA 0.412 4.887 4.470 0.007 0.000 0.232 232 S C 0.512 175.044 174.600 -0.113 0.000 0.975 232 S CA -0.553 57.547 58.200 -0.167 0.000 0.949 232 S CB -0.179 62.948 63.200 -0.121 0.000 0.829 232 S HN 0.378 nan 8.310 nan 0.000 0.479 233 M N 2.063 121.577 119.600 -0.143 0.000 2.240 233 M HA 0.208 4.693 4.480 0.007 0.000 0.333 233 M C -1.681 174.634 176.300 0.025 0.000 1.110 233 M CA -1.879 53.386 55.300 -0.059 0.000 1.173 233 M CB -0.324 32.212 32.600 -0.107 0.000 1.458 233 M HN -0.138 nan 8.290 nan 0.000 0.458 234 P HA -0.150 nan 4.420 nan 0.000 0.216 234 P C 0.268 177.597 177.300 0.047 0.000 1.153 234 P CA 1.486 64.608 63.100 0.035 0.000 0.858 234 P CB 0.218 31.937 31.700 0.033 0.000 0.789 235 D N -3.339 117.109 120.400 0.080 0.000 2.402 235 D HA 0.035 4.679 4.640 0.007 0.000 0.216 235 D C 0.170 176.551 176.300 0.136 0.000 1.128 235 D CA -0.286 53.770 54.000 0.093 0.000 0.833 235 D CB -0.442 40.420 40.800 0.104 0.000 0.971 235 D HN 0.210 nan 8.370 nan 0.000 0.503 236 Y N 2.562 122.864 120.300 0.002 0.000 2.511 236 Y HA 0.070 4.624 4.550 0.007 0.000 0.332 236 Y C 0.097 175.755 175.900 -0.403 0.000 1.177 236 Y CA 0.089 58.133 58.100 -0.093 0.000 1.422 236 Y CB 0.457 38.857 38.460 -0.099 0.000 1.271 236 Y HN -0.335 nan 8.280 nan 0.000 0.550 237 K N 7.393 126.720 120.400 -1.788 0.000 2.426 237 K HA 0.250 4.574 4.320 0.007 0.000 0.254 237 K C -2.485 173.336 176.600 -1.297 0.000 0.936 237 K CA -1.835 53.709 56.287 -1.239 0.000 0.801 237 K CB 1.821 33.768 32.500 -0.922 0.000 1.139 237 K HN 0.361 nan 8.250 nan 0.000 0.424 238 P HA -0.226 nan 4.420 nan 0.000 0.217 238 P C 1.169 178.335 177.300 -0.225 0.000 1.148 238 P CA 1.433 64.415 63.100 -0.197 0.000 0.828 238 P CB 0.206 31.867 31.700 -0.066 0.000 0.783 239 S N -2.588 112.953 115.700 -0.265 0.000 2.603 239 S HA -0.032 4.443 4.470 0.007 0.000 0.229 239 S C 0.591 175.160 174.600 -0.052 0.000 0.972 239 S CA -0.161 57.953 58.200 -0.144 0.000 0.935 239 S CB -1.228 61.910 63.200 -0.103 0.000 0.769 239 S HN -0.150 nan 8.310 nan 0.000 0.536 240 F N 3.588 123.454 119.950 -0.140 0.000 2.607 240 F HA 0.335 4.866 4.527 0.007 0.000 0.374 240 F C -1.921 173.720 175.800 -0.265 0.000 1.104 240 F CA -2.628 55.317 58.000 -0.091 0.000 1.296 240 F CB -0.765 38.227 39.000 -0.013 0.000 1.085 240 F HN 0.079 nan 8.300 nan 0.000 0.584 241 P HA 0.059 nan 4.420 nan 0.000 0.267 241 P C -0.970 175.935 177.300 -0.657 0.000 1.200 241 P CA -0.115 62.551 63.100 -0.724 0.000 0.772 241 P CB 0.410 31.210 31.700 -1.500 0.000 0.855 242 K N 2.403 122.476 120.400 -0.544 0.000 2.357 242 K HA 0.226 4.550 4.320 0.007 0.000 0.251 242 K C -0.620 175.822 176.600 -0.264 0.000 1.069 242 K CA -0.308 55.809 56.287 -0.284 0.000 0.994 242 K CB 0.601 33.004 32.500 -0.162 0.000 1.411 242 K HN 0.476 nan 8.250 nan 0.000 0.450 243 W N 1.500 122.785 121.300 -0.025 0.000 2.376 243 W HA 0.363 5.027 4.660 0.007 0.000 0.322 243 W C 0.475 177.013 176.519 0.032 0.000 1.160 243 W CA -1.091 56.260 57.345 0.010 0.000 1.218 243 W CB 1.104 30.587 29.460 0.038 0.000 1.205 243 W HN 0.457 nan 8.180 nan 0.000 0.559 244 A N 3.686 126.663 122.820 0.260 0.000 2.371 244 A HA 0.342 4.667 4.320 0.007 0.000 0.257 244 A C 0.381 178.086 177.584 0.202 0.000 1.089 244 A CA -0.488 51.659 52.037 0.182 0.000 0.794 244 A CB 0.291 19.368 19.000 0.129 0.000 1.029 244 A HN 0.704 nan 8.150 nan 0.000 0.488 245 R N 1.285 121.895 120.500 0.185 0.000 2.590 245 R HA 0.149 4.493 4.340 0.007 0.000 0.274 245 R C -0.229 176.163 176.300 0.153 0.000 1.061 245 R CA 0.252 56.468 56.100 0.194 0.000 1.081 245 R CB 0.278 30.699 30.300 0.201 0.000 0.984 245 R HN 0.847 nan 8.270 nan 0.000 0.448 246 Q N 1.832 121.719 119.800 0.145 0.000 2.214 246 Q HA 0.152 4.497 4.340 0.007 0.000 0.251 246 Q C -0.903 175.183 176.000 0.143 0.000 0.936 246 Q CA -0.818 55.049 55.803 0.106 0.000 0.894 246 Q CB 1.491 30.262 28.738 0.054 0.000 1.252 246 Q HN 0.640 nan 8.270 nan 0.000 0.448 247 D N -0.013 120.455 120.400 0.114 0.000 2.313 247 D HA 0.067 4.711 4.640 0.007 0.000 0.247 247 D C -0.227 176.183 176.300 0.182 0.000 1.094 247 D CA -0.310 53.784 54.000 0.157 0.000 0.925 247 D CB 0.530 41.387 40.800 0.095 0.000 1.188 247 D HN 0.431 nan 8.370 nan 0.000 0.430 248 F N 0.108 120.025 119.950 -0.055 0.000 2.451 248 F HA -0.162 4.369 4.527 0.007 0.000 0.299 248 F C 2.465 178.201 175.800 -0.107 0.000 1.101 248 F CA 0.611 58.552 58.000 -0.098 0.000 1.436 248 F CB 0.126 39.055 39.000 -0.119 0.000 1.074 248 F HN 0.390 nan 8.300 nan 0.000 0.553 249 S N -0.227 115.515 115.700 0.070 0.000 2.402 249 S HA -0.216 4.259 4.470 0.007 0.000 0.229 249 S C 1.924 176.492 174.600 -0.053 0.000 1.021 249 S CA 0.863 59.062 58.200 -0.002 0.000 0.974 249 S CB -0.371 62.834 63.200 0.009 0.000 0.800 249 S HN 0.394 nan 8.310 nan 0.000 0.484 250 K N 0.544 120.910 120.400 -0.057 0.000 2.228 250 K HA 0.119 4.443 4.320 0.007 0.000 0.202 250 K C 1.708 178.209 176.600 -0.164 0.000 1.051 250 K CA 0.837 57.070 56.287 -0.090 0.000 0.960 250 K CB -0.042 32.421 32.500 -0.062 0.000 0.743 250 K HN 0.326 nan 8.250 nan 0.000 0.458 251 V N 0.524 120.290 119.914 -0.247 0.000 2.599 251 V HA -0.085 4.039 4.120 0.007 0.000 0.245 251 V C 1.143 176.998 176.094 -0.398 0.000 1.046 251 V CA 1.172 63.238 62.300 -0.390 0.000 1.065 251 V CB 1.083 32.519 31.823 -0.647 0.000 0.703 251 V HN 0.284 nan 8.190 nan 0.000 0.464 252 V N -1.845 117.859 119.914 -0.349 0.000 2.724 252 V HA 0.473 4.597 4.120 0.007 0.000 0.341 252 V C -2.665 173.299 176.094 -0.217 0.000 1.254 252 V CA -1.776 60.332 62.300 -0.320 0.000 1.261 252 V CB 0.293 31.865 31.823 -0.419 0.000 1.445 252 V HN 0.251 nan 8.190 nan 0.000 0.652 253 P HA 0.350 nan 4.420 nan 0.000 0.272 253 P C -2.460 174.775 177.300 -0.109 0.000 1.223 253 P CA -0.972 62.059 63.100 -0.114 0.000 0.784 253 P CB 0.695 32.339 31.700 -0.093 0.000 0.923 254 P HA 0.226 nan 4.420 nan 0.000 0.250 254 P C -0.060 177.211 177.300 -0.049 0.000 1.808 254 P CA -0.731 62.334 63.100 -0.057 0.000 1.117 254 P CB -0.009 31.668 31.700 -0.038 0.000 1.602 255 L N 2.253 123.426 121.223 -0.083 0.000 2.593 255 L HA -0.006 4.338 4.340 0.007 0.000 0.287 255 L C 0.531 177.378 176.870 -0.038 0.000 1.243 255 L CA 0.597 55.392 54.840 -0.077 0.000 0.890 255 L CB -0.264 41.677 42.059 -0.197 0.000 1.134 255 L HN 0.134 nan 8.230 nan 0.000 0.502 256 D N 1.881 122.294 120.400 0.022 0.000 2.398 256 D HA 0.055 4.699 4.640 0.007 0.000 0.247 256 D C 0.782 177.095 176.300 0.020 0.000 1.227 256 D CA -0.222 53.803 54.000 0.042 0.000 0.980 256 D CB 0.413 41.271 40.800 0.097 0.000 1.106 256 D HN 0.600 nan 8.370 nan 0.000 0.493 257 E N -0.546 119.674 120.200 0.034 0.000 2.110 257 E HA -0.193 4.162 4.350 0.007 0.000 0.193 257 E C 1.164 177.784 176.600 0.034 0.000 0.988 257 E CA 1.431 57.845 56.400 0.023 0.000 0.804 257 E CB -0.244 29.474 29.700 0.030 0.000 0.745 257 E HN 0.462 nan 8.360 nan 0.000 0.458 258 D N -0.840 119.620 120.400 0.099 0.000 2.097 258 D HA -0.119 4.525 4.640 0.007 0.000 0.195 258 D C 1.849 178.088 176.300 -0.102 0.000 0.989 258 D CA 1.528 55.641 54.000 0.189 0.000 0.827 258 D CB -0.703 40.311 40.800 0.356 0.000 0.966 258 D HN 0.373 nan 8.370 nan 0.000 0.456 259 G N 0.584 109.178 108.800 -0.343 0.000 2.418 259 G HA2 -0.268 3.696 3.960 0.007 0.000 0.217 259 G HA3 -0.268 3.696 3.960 0.007 0.000 0.217 259 G C 1.754 176.392 174.900 -0.437 0.000 1.158 259 G CA 0.376 44.937 45.100 -0.898 0.000 0.771 259 G HN 0.225 nan 8.290 nan 0.000 0.545 260 R N 0.099 120.460 120.500 -0.231 0.000 2.092 260 R HA 0.008 4.352 4.340 0.007 0.000 0.231 260 R C 2.896 179.117 176.300 -0.133 0.000 1.119 260 R CA 1.150 57.185 56.100 -0.109 0.000 0.970 260 R CB -0.408 29.879 30.300 -0.021 0.000 0.864 260 R HN 0.391 nan 8.270 nan 0.000 0.440 261 S N 1.115 116.744 115.700 -0.118 0.000 2.348 261 S HA -0.146 4.329 4.470 0.007 0.000 0.221 261 S C 1.909 176.428 174.600 -0.135 0.000 1.033 261 S CA 1.251 59.412 58.200 -0.066 0.000 1.010 261 S CB -0.238 63.041 63.200 0.132 0.000 0.891 261 S HN 0.226 nan 8.310 nan 0.000 0.442 262 L N 1.637 122.636 121.223 -0.374 0.000 1.989 262 L HA -0.030 4.314 4.340 0.007 0.000 0.211 262 L C 2.226 178.971 176.870 -0.207 0.000 1.071 262 L CA 2.022 56.547 54.840 -0.525 0.000 0.749 262 L CB -1.070 40.430 42.059 -0.931 0.000 0.890 262 L HN 0.466 nan 8.230 nan 0.000 0.431 263 L N -0.334 120.827 121.223 -0.103 0.000 2.043 263 L HA -0.230 4.114 4.340 0.007 0.000 0.212 263 L C 2.746 179.579 176.870 -0.062 0.000 1.075 263 L CA 2.301 57.143 54.840 0.003 0.000 0.752 263 L CB -0.921 41.102 42.059 -0.060 0.000 0.891 263 L HN 0.657 nan 8.230 nan 0.000 0.432 264 S N -1.718 113.830 115.700 -0.254 0.000 2.402 264 S HA -0.220 4.254 4.470 0.007 0.000 0.229 264 S C 1.836 176.054 174.600 -0.636 0.000 1.021 264 S CA 1.104 58.930 58.200 -0.624 0.000 0.974 264 S CB -0.633 61.966 63.200 -1.002 0.000 0.800 264 S HN 0.693 nan 8.310 nan 0.000 0.484 265 Q N 0.288 119.801 119.800 -0.480 0.000 2.230 265 Q HA 0.184 4.529 4.340 0.007 0.000 0.202 265 Q C 2.051 177.914 176.000 -0.227 0.000 0.963 265 Q CA 1.028 56.542 55.803 -0.482 0.000 0.866 265 Q CB -0.325 28.346 28.738 -0.113 0.000 0.931 265 Q HN 0.639 nan 8.270 nan 0.000 0.452 266 M N -0.135 119.379 119.600 -0.143 0.000 2.492 266 M HA -0.022 4.462 4.480 0.007 0.000 0.262 266 M C 1.119 177.373 176.300 -0.078 0.000 1.090 266 M CA 0.974 56.248 55.300 -0.044 0.000 1.110 266 M CB 0.375 32.967 32.600 -0.013 0.000 1.407 266 M HN 0.118 nan 8.290 nan 0.000 0.470 267 L N -1.097 120.013 121.223 -0.187 0.000 2.910 267 L HA 0.205 4.549 4.340 0.007 0.000 0.252 267 L C -0.033 176.848 176.870 0.017 0.000 1.195 267 L CA -0.503 54.173 54.840 -0.274 0.000 1.003 267 L CB -0.274 41.548 42.059 -0.394 0.000 1.328 267 L HN 0.133 nan 8.230 nan 0.000 0.540 268 H N -0.416 118.682 119.070 0.047 0.000 3.034 268 H HA -0.043 4.517 4.556 0.007 0.000 0.324 268 H C 0.706 176.054 175.328 0.034 0.000 1.015 268 H CA 0.682 56.746 56.048 0.026 0.000 1.429 268 H CB 0.564 30.331 29.762 0.009 0.000 1.429 268 H HN 0.120 nan 8.280 nan 0.000 0.585 269 Y N 0.644 121.003 120.300 0.100 0.000 2.145 269 Y HA -0.205 4.349 4.550 0.007 0.000 0.286 269 Y C 1.434 176.701 175.900 -1.055 0.000 1.145 269 Y CA 1.132 59.032 58.100 -0.333 0.000 1.148 269 Y CB 0.307 38.690 38.460 -0.129 0.000 0.981 269 Y HN 0.543 nan 8.280 nan 0.000 0.507 270 D N 0.276 120.298 120.400 -0.630 0.000 2.339 270 D HA 0.032 4.676 4.640 0.007 0.000 0.256 270 D C -2.030 174.074 176.300 -0.327 0.000 1.214 270 D CA -2.080 51.464 54.000 -0.760 0.000 0.877 270 D CB 1.263 41.898 40.800 -0.274 0.000 1.111 270 D HN 0.025 nan 8.370 nan 0.000 0.478 271 P HA -0.100 nan 4.420 nan 0.000 0.219 271 P C 0.935 178.246 177.300 0.017 0.000 1.146 271 P CA 0.803 63.877 63.100 -0.043 0.000 0.808 271 P CB 0.269 31.994 31.700 0.042 0.000 0.779 272 N N -0.452 118.259 118.700 0.018 0.000 2.309 272 N HA -0.088 4.656 4.740 0.007 0.000 0.182 272 N C 1.330 176.853 175.510 0.021 0.000 1.018 272 N CA 1.025 54.096 53.050 0.034 0.000 0.876 272 N CB -0.095 38.422 38.487 0.050 0.000 0.972 272 N HN 0.319 nan 8.380 nan 0.000 0.434 273 K N 0.583 120.976 120.400 -0.012 0.000 2.356 273 K HA 0.086 4.411 4.320 0.007 0.000 0.195 273 K C 0.858 177.516 176.600 0.097 0.000 1.037 273 K CA -0.191 56.077 56.287 -0.032 0.000 1.014 273 K CB 0.402 32.775 32.500 -0.211 0.000 0.815 273 K HN 0.033 nan 8.250 nan 0.000 0.507 274 R N 1.964 122.542 120.500 0.129 0.000 2.623 274 R HA 0.086 4.431 4.340 0.007 0.000 0.271 274 R C -0.093 176.305 176.300 0.165 0.000 1.043 274 R CA -0.034 56.186 56.100 0.200 0.000 1.083 274 R CB 0.289 30.688 30.300 0.164 0.000 0.974 274 R HN 0.088 nan 8.270 nan 0.000 0.436 275 I N 3.129 123.798 120.570 0.164 0.000 2.692 275 I HA -0.044 4.130 4.170 0.007 0.000 0.284 275 I C 0.318 176.514 176.117 0.133 0.000 1.159 275 I CA 0.359 61.745 61.300 0.143 0.000 1.423 275 I CB 0.850 38.931 38.000 0.136 0.000 1.380 275 I HN 0.816 nan 8.210 nan 0.000 0.580 276 S N 5.708 121.483 115.700 0.126 0.000 2.632 276 S HA 0.401 4.875 4.470 0.007 0.000 0.267 276 S C 1.047 175.731 174.600 0.140 0.000 1.276 276 S CA -0.184 58.095 58.200 0.131 0.000 0.998 276 S CB 1.624 64.891 63.200 0.111 0.000 0.953 276 S HN 0.807 nan 8.310 nan 0.000 0.547 277 A N 1.832 124.749 122.820 0.163 0.000 1.902 277 A HA 0.047 4.371 4.320 0.007 0.000 0.217 277 A C 2.412 180.032 177.584 0.060 0.000 1.181 277 A CA 2.175 54.272 52.037 0.101 0.000 0.623 277 A CB -1.838 17.202 19.000 0.067 0.000 0.818 277 A HN 1.214 nan 8.150 nan 0.000 0.443 278 K N -0.580 119.863 120.400 0.071 0.000 2.057 278 K HA 0.211 4.536 4.320 0.007 0.000 0.207 278 K C 2.343 178.994 176.600 0.085 0.000 1.049 278 K CA 1.896 58.215 56.287 0.053 0.000 0.931 278 K CB -1.342 31.191 32.500 0.055 0.000 0.714 278 K HN 0.928 nan 8.250 nan 0.000 0.440 279 A N 0.785 123.670 122.820 0.108 0.000 2.014 279 A HA 0.368 4.692 4.320 0.007 0.000 0.218 279 A C 2.721 180.421 177.584 0.194 0.000 1.163 279 A CA 1.635 53.752 52.037 0.134 0.000 0.652 279 A CB -0.580 18.494 19.000 0.124 0.000 0.808 279 A HN 0.831 nan 8.150 nan 0.000 0.449 280 A N -0.168 122.771 122.820 0.199 0.000 1.969 280 A HA 0.038 4.362 4.320 0.007 0.000 0.218 280 A C 2.003 179.841 177.584 0.424 0.000 1.169 280 A CA 1.238 53.450 52.037 0.292 0.000 0.635 280 A CB -0.511 18.623 19.000 0.222 0.000 0.810 280 A HN 0.465 nan 8.150 nan 0.000 0.445 281 L N -1.098 120.259 121.223 0.224 0.000 2.362 281 L HA -0.085 4.259 4.340 0.007 0.000 0.219 281 L C 2.553 179.663 176.870 0.401 0.000 1.134 281 L CA 0.787 55.734 54.840 0.179 0.000 0.807 281 L CB -0.225 41.786 42.059 -0.080 0.000 0.927 281 L HN 0.414 nan 8.230 nan 0.000 0.447 282 A N -2.324 120.693 122.820 0.329 0.000 2.275 282 A HA -0.016 4.309 4.320 0.007 0.000 0.212 282 A C 0.880 178.640 177.584 0.292 0.000 1.201 282 A CA -0.200 52.000 52.037 0.273 0.000 0.843 282 A CB -0.494 18.607 19.000 0.169 0.000 0.873 282 A HN 0.287 nan 8.150 nan 0.000 0.492 283 H N 0.932 120.190 119.070 0.313 0.000 2.897 283 H HA 0.088 4.648 4.556 0.007 0.000 0.347 283 H C -1.706 173.729 175.328 0.178 0.000 1.068 283 H CA -1.100 55.077 56.048 0.215 0.000 1.426 283 H CB 1.131 31.007 29.762 0.190 0.000 1.410 283 H HN 0.012 nan 8.280 nan 0.000 0.597 284 P HA -0.186 nan 4.420 nan 0.000 0.218 284 P C 1.541 178.968 177.300 0.212 0.000 1.146 284 P CA 1.090 64.228 63.100 0.063 0.000 0.813 284 P CB -0.278 31.381 31.700 -0.068 0.000 0.778 285 F N -0.825 119.258 119.950 0.222 0.000 2.184 285 F HA -0.223 4.308 4.527 0.007 0.000 0.301 285 F C 1.279 176.890 175.800 -0.316 0.000 1.076 285 F CA 1.189 59.092 58.000 -0.162 0.000 1.295 285 F CB -0.233 38.454 39.000 -0.521 0.000 1.026 285 F HN -0.175 nan 8.300 nan 0.000 0.494 286 F N -0.114 119.893 119.950 0.095 0.000 2.732 286 F HA 0.057 4.588 4.527 0.007 0.000 0.303 286 F C 2.167 177.860 175.800 -0.179 0.000 1.110 286 F CA 0.006 57.921 58.000 -0.142 0.000 1.355 286 F CB -1.019 37.973 39.000 -0.014 0.000 1.081 286 F HN 0.072 nan 8.300 nan 0.000 0.565 287 Q N 1.614 121.426 119.800 0.021 0.000 2.112 287 Q HA -0.231 4.113 4.340 0.007 0.000 0.206 287 Q C 0.770 176.729 176.000 -0.068 0.000 0.987 287 Q CA 2.219 58.016 55.803 -0.009 0.000 0.858 287 Q CB -0.265 28.473 28.738 -0.001 0.000 0.905 287 Q HN 0.501 nan 8.270 nan 0.000 0.420 288 D N -0.081 120.252 120.400 -0.111 0.000 2.525 288 D HA 0.051 4.695 4.640 0.007 0.000 0.229 288 D C 0.253 176.452 176.300 -0.167 0.000 1.202 288 D CA -0.358 53.568 54.000 -0.124 0.000 0.828 288 D CB -0.205 40.530 40.800 -0.109 0.000 1.008 288 D HN 0.007 nan 8.370 nan 0.000 0.493 289 V N 1.342 121.128 119.914 -0.212 0.000 2.740 289 V HA 0.371 4.496 4.120 0.007 0.000 0.303 289 V C 0.393 176.355 176.094 -0.221 0.000 1.054 289 V CA 0.798 62.941 62.300 -0.262 0.000 1.106 289 V CB 0.843 32.388 31.823 -0.464 0.000 0.957 289 V HN 0.620 nan 8.190 nan 0.000 0.486 290 T N 3.213 117.667 114.554 -0.168 0.000 2.804 290 T HA 0.491 4.845 4.350 0.007 0.000 0.290 290 T C -0.659 173.990 174.700 -0.085 0.000 1.099 290 T CA -0.894 61.137 62.100 -0.114 0.000 1.011 290 T CB 1.648 70.464 68.868 -0.088 0.000 1.291 290 T HN 0.638 nan 8.240 nan 0.000 0.523 291 K N 1.934 122.302 120.400 -0.054 0.000 2.540 291 K HA 0.454 4.779 4.320 0.007 0.000 0.218 291 K C -2.604 173.974 176.600 -0.037 0.000 1.017 291 K CA -1.721 54.547 56.287 -0.030 0.000 1.029 291 K CB 0.380 32.878 32.500 -0.002 0.000 1.348 291 K HN 0.423 nan 8.250 nan 0.000 0.508 292 P HA 0.038 nan 4.420 nan 0.000 0.274 292 P C -0.831 176.444 177.300 -0.042 0.000 1.246 292 P CA -0.711 62.358 63.100 -0.050 0.000 0.795 292 P CB 0.756 32.416 31.700 -0.066 0.000 1.006 293 V N -1.587 118.318 119.914 -0.016 0.000 2.427 293 V HA 0.608 4.732 4.120 0.007 0.000 0.286 293 V C -2.232 173.875 176.094 0.021 0.000 1.034 293 V CA -2.159 60.140 62.300 -0.002 0.000 0.893 293 V CB 0.802 32.631 31.823 0.010 0.000 0.982 293 V HN 0.467 nan 8.190 nan 0.000 0.452 294 P HA 0.212 nan 4.420 nan 0.000 0.278 294 P C -0.733 176.647 177.300 0.134 0.000 1.238 294 P CA -0.135 63.018 63.100 0.087 0.000 0.794 294 P CB 0.617 32.238 31.700 -0.131 0.000 0.955 295 H N 3.744 122.911 119.070 0.162 0.000 2.782 295 H HA 0.287 4.847 4.556 0.007 0.000 0.285 295 H C -0.971 174.472 175.328 0.192 0.000 1.093 295 H CA -0.288 55.837 56.048 0.128 0.000 1.410 295 H CB 0.043 29.862 29.762 0.095 0.000 1.439 295 H HN 0.307 nan 8.280 nan 0.000 0.469 296 L N 4.562 125.570 121.223 -0.357 0.000 2.307 296 L HA 0.451 4.796 4.340 0.007 0.000 0.284 296 L C 0.774 177.451 176.870 -0.321 0.000 1.023 296 L CA -0.822 53.893 54.840 -0.208 0.000 0.810 296 L CB 1.401 43.383 42.059 -0.129 0.000 1.231 296 L HN 0.634 nan 8.230 nan 0.000 0.423 297 R N 4.740 125.152 120.500 -0.148 0.000 2.239 297 R HA 0.715 5.059 4.340 0.007 0.000 0.332 297 R C -0.866 175.430 176.300 -0.006 0.000 0.988 297 R CA -0.327 55.730 56.100 -0.071 0.000 0.859 297 R CB 0.250 30.561 30.300 0.017 0.000 1.148 297 R HN 0.620 nan 8.270 nan 0.000 0.482 298 L N 0.000 121.215 121.223 -0.013 0.000 2.949 298 L HA 0.000 4.344 4.340 0.007 0.000 0.249 298 L CA 0.000 54.859 54.840 0.031 0.000 0.813 298 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502