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 2h7f_1_X DATA FIRST_RESID 1 DATA SEQUENCE MRALFYKDGK LFTDNNFLNP VSDNNPAYEV LQHVKIPTHL TDVVVYGQTW DATA SEQUENCE EEALTRLIFV GSDSKGRRQY FYGKMHVQNR NAKRDRIFVR VYNVMKRINS DATA SEQUENCE FINKNIKKSS TDSNYQLAVF MLMETMFFIR FGKMKYLKEN ETVGLLTLKN DATA SEQUENCE KHIEISPDKI VIKFVGKDKV SHEFVVHKSN RLYKPLLKLT DDSSPEEFLF DATA SEQUENCE NKLSERKVYE SIKQFGIRIK DLRTYGVNYT FLYNFWTNVK SISPLPSPKK DATA SEQUENCE LIALTIKQTA EVVGHTPSIS KRAXMATTIL EMVKDKNFLD VVSKTTFDEF DATA SEQUENCE LSIVVDHVKS STDG 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 0.000 176.404 176.300 0.174 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.084 0.000 1.302 2 R N 0.749 121.330 120.500 0.136 0.000 2.590 2 R HA 0.577 4.902 4.340 -0.026 0.000 0.274 2 R C 0.730 177.071 176.300 0.068 0.000 1.061 2 R CA 0.011 56.169 56.100 0.096 0.000 1.081 2 R CB 0.780 31.107 30.300 0.045 0.000 0.984 2 R HN 0.486 nan 8.270 nan 0.000 0.448 3 A N 4.732 127.511 122.820 -0.069 0.000 2.362 3 A HA 0.376 4.680 4.320 -0.026 0.000 0.276 3 A C -0.125 177.143 177.584 -0.526 0.000 1.153 3 A CA -0.422 51.346 52.037 -0.449 0.000 0.813 3 A CB 0.214 18.942 19.000 -0.453 0.000 1.081 3 A HN 0.588 nan 8.150 nan 0.000 0.507 4 L N 1.936 122.799 121.223 -0.600 0.000 2.342 4 L HA 0.594 4.919 4.340 -0.026 0.000 0.271 4 L C -1.043 175.534 176.870 -0.488 0.000 1.008 4 L CA -0.529 54.062 54.840 -0.415 0.000 0.818 4 L CB 1.768 43.712 42.059 -0.192 0.000 1.296 4 L HN 0.639 nan 8.230 nan 0.000 0.427 5 F N 1.014 121.007 119.950 0.072 0.000 2.420 5 F HA 0.379 4.895 4.527 -0.018 0.000 0.342 5 F C -0.162 175.854 175.800 0.360 0.000 1.113 5 F CA -0.481 57.641 58.000 0.204 0.000 1.059 5 F CB 0.914 40.024 39.000 0.183 0.000 1.128 5 F HN 0.260 nan 8.300 nan 0.000 0.475 6 Y N 3.836 124.338 120.300 0.337 0.000 2.361 6 Y HA 0.581 5.116 4.550 -0.025 0.000 0.332 6 Y C -0.576 175.427 175.900 0.170 0.000 1.101 6 Y CA -0.791 57.410 58.100 0.167 0.000 1.137 6 Y CB 0.980 39.420 38.460 -0.033 0.000 1.207 6 Y HN 0.456 nan 8.280 nan 0.000 0.463 7 K N 4.736 124.768 120.400 -0.613 0.000 2.592 7 K HA 0.111 4.415 4.320 -0.026 0.000 0.265 7 K C -1.682 174.539 176.600 -0.632 0.000 1.006 7 K CA -0.369 55.555 56.287 -0.605 0.000 0.907 7 K CB 1.012 33.033 32.500 -0.798 0.000 1.309 7 K HN 0.917 nan 8.250 nan 0.000 0.452 8 D N 2.584 122.650 120.400 -0.557 0.000 2.735 8 D HA -0.200 4.424 4.640 -0.026 0.000 0.235 8 D C 0.783 176.889 176.300 -0.324 0.000 1.175 8 D CA 2.023 55.831 54.000 -0.319 0.000 0.683 8 D CB -0.918 39.772 40.800 -0.184 0.000 1.008 8 D HN 1.068 nan 8.370 nan 0.000 0.416 9 G N -0.024 108.507 108.800 -0.450 0.000 2.196 9 G HA2 -0.382 3.562 3.960 -0.026 0.000 0.268 9 G HA3 -0.382 3.562 3.960 -0.026 0.000 0.268 9 G C 0.336 175.169 174.900 -0.112 0.000 0.975 9 G CA 1.356 46.381 45.100 -0.125 0.000 0.648 9 G HN 0.765 nan 8.290 nan 0.000 0.538 10 K N -0.943 119.271 120.400 -0.310 0.000 2.340 10 K HA 0.875 5.179 4.320 -0.026 0.000 0.244 10 K C -1.084 175.199 176.600 -0.528 0.000 0.973 10 K CA -1.428 54.719 56.287 -0.233 0.000 0.828 10 K CB 2.170 34.538 32.500 -0.220 0.000 1.226 10 K HN -0.003 nan 8.250 nan 0.000 0.437 11 L N 2.189 123.068 121.223 -0.572 0.000 2.329 11 L HA 0.556 4.880 4.340 -0.026 0.000 0.279 11 L C -1.233 175.183 176.870 -0.757 0.000 1.014 11 L CA -0.468 54.043 54.840 -0.548 0.000 0.814 11 L CB 0.788 42.551 42.059 -0.492 0.000 1.257 11 L HN 0.665 nan 8.230 nan 0.000 0.424 12 F N -0.816 119.217 119.950 0.138 0.000 2.603 12 F HA 0.419 4.931 4.527 -0.026 0.000 0.317 12 F C 1.222 177.146 175.800 0.207 0.000 1.066 12 F CA -0.748 57.353 58.000 0.168 0.000 0.941 12 F CB 1.745 40.871 39.000 0.210 0.000 1.291 12 F HN 0.493 nan 8.300 nan 0.000 0.472 13 T N -3.727 111.038 114.554 0.351 0.000 3.100 13 T HA 0.028 4.363 4.350 -0.026 0.000 0.253 13 T C 0.026 174.933 174.700 0.345 0.000 1.118 13 T CA 0.233 62.510 62.100 0.295 0.000 1.058 13 T CB -0.171 68.796 68.868 0.166 0.000 0.953 13 T HN 0.480 nan 8.240 nan 0.000 0.515 14 D N 1.026 121.559 120.400 0.222 0.000 2.168 14 D HA 0.239 4.864 4.640 -0.026 0.000 0.246 14 D C 0.940 176.816 176.300 -0.706 0.000 1.050 14 D CA -0.418 53.492 54.000 -0.151 0.000 0.857 14 D CB 1.777 42.489 40.800 -0.146 0.000 1.169 14 D HN 0.098 nan 8.370 nan 0.000 0.453 15 N N 3.533 121.597 118.700 -1.060 0.000 2.037 15 N HA -0.245 4.480 4.740 -0.026 0.000 0.196 15 N C 0.621 175.334 175.510 -1.329 0.000 1.034 15 N CA 1.720 53.931 53.050 -1.399 0.000 0.861 15 N CB -0.039 37.965 38.487 -0.805 0.000 1.039 15 N HN 0.540 nan 8.380 nan 0.000 0.427 16 N N -0.855 117.259 118.700 -0.977 0.000 2.546 16 N HA 0.078 4.803 4.740 -0.026 0.000 0.286 16 N C -0.609 174.471 175.510 -0.717 0.000 1.259 16 N CA -0.124 52.356 53.050 -0.950 0.000 0.939 16 N CB -0.009 38.216 38.487 -0.437 0.000 1.243 16 N HN 0.218 nan 8.380 nan 0.000 0.511 17 F N -0.965 118.707 119.950 -0.464 0.000 2.935 17 F HA -0.283 4.227 4.527 -0.027 0.000 0.317 17 F C 0.372 175.613 175.800 -0.932 0.000 0.699 17 F CA 0.094 57.512 58.000 -0.970 0.000 1.127 17 F CB -2.165 36.236 39.000 -0.998 0.000 1.491 17 F HN 0.144 nan 8.300 nan 0.000 0.337 18 L N -0.420 120.602 121.223 -0.334 0.000 2.476 18 L HA 0.313 4.637 4.340 -0.026 0.000 0.255 18 L C 1.239 178.102 176.870 -0.011 0.000 1.218 18 L CA -0.329 54.419 54.840 -0.152 0.000 0.819 18 L CB 0.086 42.084 42.059 -0.102 0.000 1.119 18 L HN 0.199 nan 8.230 nan 0.000 0.485 19 N N -0.191 118.571 118.700 0.103 0.000 2.621 19 N HA -0.112 4.612 4.740 -0.026 0.000 0.269 19 N C -2.532 173.186 175.510 0.348 0.000 1.154 19 N CA -0.039 53.117 53.050 0.176 0.000 0.696 19 N CB -0.541 38.007 38.487 0.102 0.000 0.878 19 N HN 0.400 nan 8.380 nan 0.000 0.550 20 P HA 0.175 nan 4.420 nan 0.000 0.277 20 P C 0.380 177.749 177.300 0.116 0.000 1.240 20 P CA -0.540 62.729 63.100 0.282 0.000 0.798 20 P CB 0.840 32.635 31.700 0.160 0.000 0.979 21 V N -0.118 119.813 119.914 0.028 0.000 3.546 21 V HA 0.238 4.343 4.120 -0.026 0.000 0.296 21 V C 0.532 176.673 176.094 0.079 0.000 1.082 21 V CA -0.285 62.042 62.300 0.046 0.000 1.086 21 V CB -0.608 31.212 31.823 -0.005 0.000 1.174 21 V HN 0.516 nan 8.190 nan 0.000 0.464 22 S N 0.875 116.624 115.700 0.083 0.000 2.576 22 S HA 0.117 4.571 4.470 -0.026 0.000 0.276 22 S C 0.791 175.475 174.600 0.141 0.000 1.339 22 S CA -0.058 58.194 58.200 0.086 0.000 1.039 22 S CB 0.755 63.995 63.200 0.065 0.000 0.902 22 S HN 0.923 nan 8.310 nan 0.000 0.516 23 D N 2.219 122.661 120.400 0.069 0.000 2.144 23 D HA -0.119 4.506 4.640 -0.026 0.000 0.199 23 D C 1.438 177.763 176.300 0.043 0.000 0.984 23 D CA 1.220 55.217 54.000 -0.004 0.000 0.834 23 D CB -0.294 40.467 40.800 -0.065 0.000 0.955 23 D HN 0.654 nan 8.370 nan 0.000 0.465 24 N N 0.504 119.245 118.700 0.069 0.000 2.412 24 N HA -0.112 4.612 4.740 -0.026 0.000 0.184 24 N C 0.449 176.030 175.510 0.118 0.000 1.101 24 N CA -0.133 52.963 53.050 0.077 0.000 0.881 24 N CB -0.702 37.812 38.487 0.044 0.000 0.969 24 N HN -0.019 nan 8.380 nan 0.000 0.459 25 N N 2.294 121.081 118.700 0.145 0.000 2.131 25 N HA -0.070 4.654 4.740 -0.026 0.000 0.276 25 N C -1.482 174.098 175.510 0.117 0.000 1.295 25 N CA -0.587 52.529 53.050 0.109 0.000 0.818 25 N CB 0.869 39.400 38.487 0.075 0.000 1.049 25 N HN 0.010 nan 8.380 nan 0.000 0.484 26 P HA -0.140 nan 4.420 nan 0.000 0.218 26 P C 0.821 178.164 177.300 0.072 0.000 1.146 26 P CA 1.588 64.736 63.100 0.079 0.000 0.820 26 P CB 0.047 31.784 31.700 0.062 0.000 0.778 27 A N -1.672 121.149 122.820 0.002 0.000 1.972 27 A HA -0.221 4.083 4.320 -0.026 0.000 0.219 27 A C 1.956 179.494 177.584 -0.076 0.000 1.169 27 A CA 1.332 53.331 52.037 -0.064 0.000 0.635 27 A CB -1.822 17.070 19.000 -0.181 0.000 0.810 27 A HN 0.211 nan 8.150 nan 0.000 0.446 28 Y N -0.382 119.933 120.300 0.026 0.000 2.421 28 Y HA -0.160 4.377 4.550 -0.022 0.000 0.292 28 Y C 2.483 178.398 175.900 0.025 0.000 1.136 28 Y CA 1.270 59.376 58.100 0.010 0.000 1.255 28 Y CB 0.014 38.468 38.460 -0.011 0.000 0.991 28 Y HN 0.444 nan 8.280 nan 0.000 0.552 29 E N 0.053 120.363 120.200 0.183 0.000 2.058 29 E HA -0.200 4.134 4.350 -0.026 0.000 0.194 29 E C 2.182 178.863 176.600 0.135 0.000 0.997 29 E CA 1.657 58.146 56.400 0.149 0.000 0.801 29 E CB -0.093 29.693 29.700 0.142 0.000 0.746 29 E HN 0.267 nan 8.360 nan 0.000 0.450 30 V N 1.518 121.525 119.914 0.155 0.000 2.332 30 V HA -0.282 3.823 4.120 -0.026 0.000 0.248 30 V C 2.470 178.601 176.094 0.061 0.000 1.055 30 V CA 1.517 63.934 62.300 0.195 0.000 1.038 30 V CB -0.478 31.487 31.823 0.238 0.000 0.651 30 V HN 0.334 nan 8.190 nan 0.000 0.450 31 L N -0.581 120.667 121.223 0.042 0.000 2.275 31 L HA -0.191 4.133 4.340 -0.026 0.000 0.215 31 L C 2.595 179.449 176.870 -0.028 0.000 1.119 31 L CA 1.223 56.064 54.840 0.001 0.000 0.790 31 L CB -0.482 41.623 42.059 0.077 0.000 0.919 31 L HN 0.423 nan 8.230 nan 0.000 0.443 32 Q N -1.163 118.623 119.800 -0.024 0.000 2.297 32 Q HA -0.121 4.204 4.340 -0.026 0.000 0.204 32 Q C 1.530 177.322 176.000 -0.347 0.000 0.962 32 Q CA 0.883 56.599 55.803 -0.145 0.000 0.879 32 Q CB 0.147 28.812 28.738 -0.122 0.000 0.947 32 Q HN 0.633 nan 8.270 nan 0.000 0.462 33 H N -1.162 117.651 119.070 -0.428 0.000 2.705 33 H HA 0.177 4.720 4.556 -0.022 0.000 0.269 33 H C 0.159 175.265 175.328 -0.370 0.000 0.998 33 H CA 0.250 55.905 56.048 -0.654 0.000 1.193 33 H CB 1.179 29.910 29.762 -1.718 0.000 1.485 33 H HN 0.023 nan 8.280 nan 0.000 0.521 34 V N -1.135 118.723 119.914 -0.094 0.000 2.925 34 V HA 0.463 4.568 4.120 -0.026 0.000 0.311 34 V C -0.797 175.235 176.094 -0.103 0.000 1.104 34 V CA -1.248 61.054 62.300 0.003 0.000 0.954 34 V CB 3.057 34.978 31.823 0.164 0.000 1.022 34 V HN -0.121 nan 8.190 nan 0.000 0.427 35 K N 3.517 123.865 120.400 -0.086 0.000 2.263 35 K HA 0.570 4.874 4.320 -0.026 0.000 0.272 35 K C -0.763 175.667 176.600 -0.283 0.000 1.033 35 K CA -0.669 55.526 56.287 -0.152 0.000 0.884 35 K CB 1.700 34.159 32.500 -0.068 0.000 1.107 35 K HN 0.720 nan 8.250 nan 0.000 0.460 36 I N 5.132 125.399 120.570 -0.506 0.000 2.587 36 I HA 0.002 4.157 4.170 -0.026 0.000 0.284 36 I C -1.888 174.027 176.117 -0.336 0.000 1.134 36 I CA -1.600 59.276 61.300 -0.706 0.000 1.410 36 I CB -0.289 37.094 38.000 -1.028 0.000 1.392 36 I HN 0.322 nan 8.210 nan 0.000 0.545 37 P HA 0.121 nan 4.420 nan 0.000 0.271 37 P C 0.653 177.898 177.300 -0.092 0.000 1.216 37 P CA -0.254 62.815 63.100 -0.052 0.000 0.771 37 P CB 0.379 32.124 31.700 0.075 0.000 0.864 38 T N -2.225 112.352 114.554 0.039 0.000 3.113 38 T HA -0.110 4.225 4.350 -0.026 0.000 0.256 38 T C 1.287 176.018 174.700 0.052 0.000 1.131 38 T CA 0.599 62.714 62.100 0.026 0.000 1.074 38 T CB -0.779 68.120 68.868 0.051 0.000 0.944 38 T HN 0.547 nan 8.240 nan 0.000 0.516 39 H N 0.477 119.569 119.070 0.035 0.000 2.548 39 H HA 0.343 4.884 4.556 -0.026 0.000 0.265 39 H C 0.528 175.896 175.328 0.067 0.000 0.969 39 H CA -0.370 55.711 56.048 0.055 0.000 1.155 39 H CB -0.412 29.391 29.762 0.069 0.000 1.394 39 H HN 0.344 nan 8.280 nan 0.000 0.570 40 L N 2.144 123.140 121.223 -0.379 0.000 2.421 40 L HA 0.309 4.633 4.340 -0.026 0.000 0.263 40 L C 0.622 177.461 176.870 -0.052 0.000 1.122 40 L CA -0.390 54.312 54.840 -0.231 0.000 0.804 40 L CB 1.631 43.533 42.059 -0.261 0.000 1.150 40 L HN 0.234 nan 8.230 nan 0.000 0.457 41 T N -3.756 110.806 114.554 0.012 0.000 2.887 41 T HA 0.333 4.667 4.350 -0.026 0.000 0.292 41 T C -0.578 174.185 174.700 0.104 0.000 1.087 41 T CA -0.818 61.320 62.100 0.065 0.000 1.009 41 T CB 1.684 70.595 68.868 0.072 0.000 1.203 41 T HN 0.630 nan 8.240 nan 0.000 0.518 42 D N -0.022 120.479 120.400 0.169 0.000 2.697 42 D HA -0.117 4.508 4.640 -0.026 0.000 0.235 42 D C -0.334 176.089 176.300 0.205 0.000 1.167 42 D CA 0.352 54.487 54.000 0.224 0.000 0.656 42 D CB -1.319 39.579 40.800 0.163 0.000 1.025 42 D HN 0.497 nan 8.370 nan 0.000 0.419 43 V N 0.903 120.948 119.914 0.218 0.000 2.488 43 V HA 0.175 4.280 4.120 -0.026 0.000 0.277 43 V C 0.907 177.074 176.094 0.120 0.000 1.046 43 V CA -0.485 61.892 62.300 0.128 0.000 0.986 43 V CB 1.845 33.691 31.823 0.038 0.000 0.989 43 V HN 0.014 nan 8.190 nan 0.000 0.475 44 V N 6.306 126.199 119.914 -0.035 0.000 2.394 44 V HA 0.439 4.543 4.120 -0.026 0.000 0.282 44 V C -0.071 175.863 176.094 -0.267 0.000 1.031 44 V CA -0.506 61.633 62.300 -0.268 0.000 0.881 44 V CB 1.747 33.295 31.823 -0.459 0.000 0.982 44 V HN 0.591 nan 8.190 nan 0.000 0.451 45 V N 5.118 124.853 119.914 -0.299 0.000 2.417 45 V HA 0.412 4.517 4.120 -0.026 0.000 0.291 45 V C -0.814 175.107 176.094 -0.288 0.000 1.024 45 V CA -0.855 61.327 62.300 -0.196 0.000 0.861 45 V CB 1.531 33.270 31.823 -0.140 0.000 0.985 45 V HN 0.721 nan 8.190 nan 0.000 0.436 46 Y N 2.093 122.365 120.300 -0.046 0.000 2.393 46 Y HA 0.444 4.998 4.550 0.006 0.000 0.338 46 Y C 1.321 177.193 175.900 -0.047 0.000 1.029 46 Y CA 0.072 58.136 58.100 -0.061 0.000 1.239 46 Y CB 1.085 39.515 38.460 -0.050 0.000 1.170 46 Y HN 0.765 nan 8.280 nan 0.000 0.515 47 G N 5.049 113.893 108.800 0.074 0.000 2.327 47 G HA2 0.343 4.287 3.960 -0.026 0.000 0.278 47 G HA3 0.343 4.287 3.960 -0.026 0.000 0.278 47 G C -0.585 174.352 174.900 0.062 0.000 1.145 47 G CA -0.208 44.912 45.100 0.033 0.000 1.097 47 G HN 0.701 nan 8.290 nan 0.000 0.430 48 Q N 0.344 120.180 119.800 0.059 0.000 2.687 48 Q HA 0.505 4.830 4.340 -0.026 0.000 0.295 48 Q C -0.566 175.476 176.000 0.069 0.000 0.920 48 Q CA -1.059 54.778 55.803 0.055 0.000 0.766 48 Q CB 0.539 29.306 28.738 0.049 0.000 1.467 48 Q HN 0.439 nan 8.270 nan 0.000 0.415 49 T N -2.513 112.078 114.554 0.061 0.000 2.882 49 T HA 0.094 4.429 4.350 -0.026 0.000 0.287 49 T C 0.736 175.510 174.700 0.124 0.000 1.014 49 T CA -0.421 61.734 62.100 0.093 0.000 1.049 49 T CB 0.669 69.579 68.868 0.070 0.000 1.001 49 T HN 0.756 nan 8.240 nan 0.000 0.525 50 W N 1.719 122.987 121.300 -0.053 0.000 2.317 50 W HA -0.239 4.415 4.660 -0.010 0.000 0.318 50 W C 1.587 178.059 176.519 -0.078 0.000 1.227 50 W CA 1.887 59.168 57.345 -0.107 0.000 1.269 50 W CB -0.245 29.048 29.460 -0.278 0.000 1.155 50 W HN 0.884 nan 8.180 nan 0.000 0.484 51 E N 0.221 120.334 120.200 -0.145 0.000 2.171 51 E HA -0.268 4.067 4.350 -0.026 0.000 0.197 51 E C 1.919 178.376 176.600 -0.238 0.000 0.997 51 E CA 2.402 58.655 56.400 -0.246 0.000 0.810 51 E CB -0.376 29.274 29.700 -0.083 0.000 0.738 51 E HN 0.577 nan 8.360 nan 0.000 0.467 52 E N -0.070 120.039 120.200 -0.153 0.000 2.190 52 E HA 0.057 4.392 4.350 -0.026 0.000 0.191 52 E C 2.100 178.612 176.600 -0.147 0.000 0.978 52 E CA 0.634 56.963 56.400 -0.117 0.000 0.839 52 E CB -0.086 29.582 29.700 -0.053 0.000 0.787 52 E HN 0.217 nan 8.360 nan 0.000 0.473 53 A N 2.881 125.591 122.820 -0.183 0.000 1.883 53 A HA -0.156 4.149 4.320 -0.026 0.000 0.217 53 A C 2.292 179.694 177.584 -0.303 0.000 1.186 53 A CA 0.971 52.903 52.037 -0.176 0.000 0.624 53 A CB -0.816 18.146 19.000 -0.064 0.000 0.822 53 A HN 0.230 nan 8.150 nan 0.000 0.444 54 L N 0.022 120.870 121.223 -0.625 0.000 2.113 54 L HA -0.310 4.015 4.340 -0.026 0.000 0.221 54 L C 2.799 179.550 176.870 -0.198 0.000 1.084 54 L CA 2.741 57.267 54.840 -0.523 0.000 0.787 54 L CB -1.135 40.573 42.059 -0.584 0.000 0.893 54 L HN 0.758 nan 8.230 nan 0.000 0.440 55 T N -3.486 110.985 114.554 -0.138 0.000 3.067 55 T HA 0.076 4.410 4.350 -0.026 0.000 0.257 55 T C 0.998 175.750 174.700 0.087 0.000 1.105 55 T CA -0.074 62.007 62.100 -0.032 0.000 1.104 55 T CB 0.199 69.035 68.868 -0.052 0.000 0.925 55 T HN 0.486 nan 8.240 nan 0.000 0.498 56 R N -0.652 119.890 120.500 0.070 0.000 3.278 56 R HA 0.722 5.047 4.340 -0.026 0.000 0.256 56 R C -1.205 175.113 176.300 0.029 0.000 1.230 56 R CA -1.201 54.977 56.100 0.130 0.000 1.006 56 R CB -0.199 30.136 30.300 0.059 0.000 1.440 56 R HN 0.063 nan 8.270 nan 0.000 0.449 57 L N 1.210 122.378 121.223 -0.092 0.000 2.485 57 L HA 0.188 4.513 4.340 -0.026 0.000 0.275 57 L C 0.136 176.877 176.870 -0.215 0.000 1.207 57 L CA 0.580 55.154 54.840 -0.443 0.000 0.855 57 L CB 0.312 42.098 42.059 -0.455 0.000 1.114 57 L HN 0.712 nan 8.230 nan 0.000 0.485 58 I N 3.680 124.142 120.570 -0.179 0.000 3.673 58 I HA 0.227 4.382 4.170 -0.026 0.000 0.281 58 I C -0.374 175.923 176.117 0.300 0.000 1.182 58 I CA 0.128 61.493 61.300 0.109 0.000 1.391 58 I CB 0.236 38.372 38.000 0.226 0.000 1.383 58 I HN 0.660 nan 8.210 nan 0.000 0.456 59 F N -0.262 119.700 119.950 0.020 0.000 2.719 59 F HA 0.698 5.209 4.527 -0.027 0.000 0.309 59 F C -1.577 174.198 175.800 -0.042 0.000 1.138 59 F CA -1.286 56.690 58.000 -0.040 0.000 0.943 59 F CB 1.388 40.289 39.000 -0.166 0.000 1.304 59 F HN -0.311 nan 8.300 nan 0.000 0.445 60 V N 0.997 120.927 119.914 0.026 0.000 2.808 60 V HA 1.017 5.121 4.120 -0.026 0.000 0.308 60 V C -0.860 175.225 176.094 -0.014 0.000 1.099 60 V CA 0.269 62.484 62.300 -0.142 0.000 0.920 60 V CB 1.469 32.928 31.823 -0.607 0.000 1.014 60 V HN 1.741 nan 8.190 nan 0.000 0.425 61 G N 2.946 111.773 108.800 0.045 0.000 2.695 61 G HA2 0.616 4.561 3.960 -0.026 0.000 0.290 61 G HA3 0.616 4.561 3.960 -0.026 0.000 0.290 61 G C -1.152 173.792 174.900 0.074 0.000 1.410 61 G CA -0.600 44.534 45.100 0.058 0.000 0.844 61 G HN 0.969 nan 8.290 nan 0.000 0.478 62 S N 0.877 116.619 115.700 0.070 0.000 2.457 62 S HA 0.446 4.901 4.470 -0.026 0.000 0.289 62 S C 0.028 174.685 174.600 0.095 0.000 1.163 62 S CA -0.700 57.554 58.200 0.091 0.000 1.078 62 S CB 1.307 64.560 63.200 0.088 0.000 0.987 62 S HN 0.797 nan 8.310 nan 0.000 0.482 63 D N 1.656 122.141 120.400 0.141 0.000 2.440 63 D HA 0.140 4.765 4.640 -0.026 0.000 0.269 63 D C 1.309 177.702 176.300 0.155 0.000 1.249 63 D CA -0.422 53.692 54.000 0.190 0.000 1.055 63 D CB -0.097 40.864 40.800 0.268 0.000 1.104 63 D HN 0.370 nan 8.370 nan 0.000 0.561 64 S N -1.639 114.159 115.700 0.165 0.000 2.489 64 S HA -0.053 4.402 4.470 -0.026 0.000 0.228 64 S C 1.329 175.993 174.600 0.105 0.000 0.995 64 S CA 0.084 58.358 58.200 0.123 0.000 0.934 64 S CB -0.318 62.952 63.200 0.116 0.000 0.771 64 S HN 0.365 nan 8.310 nan 0.000 0.522 65 K N 1.055 121.522 120.400 0.113 0.000 2.525 65 K HA 0.139 4.443 4.320 -0.026 0.000 0.192 65 K C 1.399 178.059 176.600 0.100 0.000 1.029 65 K CA 0.649 56.998 56.287 0.103 0.000 1.029 65 K CB -0.501 32.065 32.500 0.111 0.000 0.814 65 K HN 0.642 nan 8.250 nan 0.000 0.503 66 G N 2.075 110.937 108.800 0.103 0.000 2.159 66 G HA2 -0.307 3.637 3.960 -0.026 0.000 0.256 66 G HA3 -0.307 3.637 3.960 -0.026 0.000 0.256 66 G C -0.093 174.873 174.900 0.109 0.000 0.977 66 G CA 0.041 45.200 45.100 0.098 0.000 0.652 66 G HN 0.311 nan 8.290 nan 0.000 0.531 67 R N 0.182 120.758 120.500 0.127 0.000 2.441 67 R HA 0.444 4.769 4.340 -0.026 0.000 0.284 67 R C 0.356 176.749 176.300 0.154 0.000 1.070 67 R CA -0.685 55.501 56.100 0.144 0.000 1.047 67 R CB 0.507 30.901 30.300 0.157 0.000 1.016 67 R HN 0.031 nan 8.270 nan 0.000 0.477 68 R N 2.759 123.364 120.500 0.174 0.000 2.316 68 R HA 0.090 4.414 4.340 -0.026 0.000 0.314 68 R C -0.127 176.315 176.300 0.237 0.000 1.069 68 R CA -0.071 56.127 56.100 0.162 0.000 0.959 68 R CB 0.726 31.131 30.300 0.175 0.000 0.987 68 R HN 0.469 nan 8.270 nan 0.000 0.446 69 Q N 2.913 122.810 119.800 0.162 0.000 2.309 69 Q HA 0.360 4.684 4.340 -0.026 0.000 0.264 69 Q C -0.851 175.195 176.000 0.077 0.000 1.008 69 Q CA -0.624 55.304 55.803 0.209 0.000 0.853 69 Q CB 1.950 30.847 28.738 0.265 0.000 1.314 69 Q HN 0.374 nan 8.270 nan 0.000 0.448 70 Y N 1.240 121.415 120.300 -0.208 0.000 2.341 70 Y HA 0.451 4.981 4.550 -0.033 0.000 0.338 70 Y C -0.675 174.820 175.900 -0.675 0.000 0.965 70 Y CA -0.730 57.198 58.100 -0.286 0.000 1.108 70 Y CB 1.140 39.518 38.460 -0.137 0.000 1.180 70 Y HN 0.401 nan 8.280 nan 0.000 0.458 71 F N 3.181 122.739 119.950 -0.654 0.000 2.467 71 F HA 0.519 5.028 4.527 -0.030 0.000 0.336 71 F C -0.817 174.585 175.800 -0.663 0.000 1.123 71 F CA -1.397 56.199 58.000 -0.674 0.000 0.964 71 F CB 0.863 39.090 39.000 -1.289 0.000 1.136 71 F HN 0.335 nan 8.300 nan 0.000 0.447 72 Y N 0.574 120.806 120.300 -0.114 0.000 2.528 72 Y HA 0.667 5.192 4.550 -0.042 0.000 0.335 72 Y C 0.787 176.686 175.900 -0.001 0.000 1.093 72 Y CA -1.272 56.745 58.100 -0.138 0.000 1.134 72 Y CB 1.423 39.672 38.460 -0.353 0.000 1.253 72 Y HN 0.699 nan 8.280 nan 0.000 0.478 73 G N 1.019 109.904 108.800 0.140 0.000 2.572 73 G HA2 0.144 4.089 3.960 -0.026 0.000 0.261 73 G HA3 0.144 4.089 3.960 -0.026 0.000 0.261 73 G C 0.484 175.449 174.900 0.109 0.000 1.197 73 G CA -0.585 44.562 45.100 0.077 0.000 0.870 73 G HN 0.700 nan 8.290 nan 0.000 0.548 74 K N 0.221 120.660 120.400 0.065 0.000 2.152 74 K HA -0.144 4.161 4.320 -0.026 0.000 0.206 74 K C 2.345 178.963 176.600 0.031 0.000 1.048 74 K CA 1.292 57.620 56.287 0.068 0.000 0.933 74 K CB -0.119 32.427 32.500 0.078 0.000 0.721 74 K HN 0.485 nan 8.250 nan 0.000 0.447 75 M N -0.176 119.419 119.600 -0.008 0.000 2.200 75 M HA -0.140 4.324 4.480 -0.026 0.000 0.265 75 M C 2.013 178.310 176.300 -0.005 0.000 1.066 75 M CA 1.562 56.847 55.300 -0.025 0.000 1.127 75 M CB -0.255 32.307 32.600 -0.063 0.000 1.379 75 M HN 0.200 nan 8.290 nan 0.000 0.420 76 H N -0.903 118.145 119.070 -0.036 0.000 2.319 76 H HA -0.126 4.405 4.556 -0.041 0.000 0.299 76 H C 1.640 176.928 175.328 -0.067 0.000 1.092 76 H CA 2.420 58.447 56.048 -0.036 0.000 1.302 76 H CB -0.156 29.628 29.762 0.036 0.000 1.373 76 H HN 0.217 nan 8.280 nan 0.000 0.497 77 V N 0.701 120.675 119.914 0.099 0.000 2.490 77 V HA -0.256 3.849 4.120 -0.026 0.000 0.250 77 V C 2.510 178.564 176.094 -0.065 0.000 1.061 77 V CA 2.147 64.461 62.300 0.024 0.000 1.064 77 V CB -0.611 31.255 31.823 0.071 0.000 0.670 77 V HN 0.547 nan 8.190 nan 0.000 0.461 78 Q N 0.100 119.865 119.800 -0.058 0.000 2.016 78 Q HA -0.201 4.124 4.340 -0.026 0.000 0.200 78 Q C 2.289 178.225 176.000 -0.106 0.000 0.978 78 Q CA 1.698 57.461 55.803 -0.067 0.000 0.833 78 Q CB -0.074 28.636 28.738 -0.048 0.000 0.895 78 Q HN 0.651 nan 8.270 nan 0.000 0.427 79 N N 0.711 119.324 118.700 -0.145 0.000 2.061 79 N HA -0.231 4.494 4.740 -0.026 0.000 0.193 79 N C 1.744 177.132 175.510 -0.203 0.000 1.030 79 N CA 1.317 54.261 53.050 -0.177 0.000 0.856 79 N CB -0.514 37.846 38.487 -0.212 0.000 1.023 79 N HN 0.279 nan 8.380 nan 0.000 0.424 80 R N 1.166 121.500 120.500 -0.276 0.000 2.112 80 R HA -0.131 4.194 4.340 -0.026 0.000 0.242 80 R C 1.483 177.700 176.300 -0.138 0.000 1.137 80 R CA 1.642 57.603 56.100 -0.231 0.000 0.944 80 R CB -0.164 29.997 30.300 -0.231 0.000 0.857 80 R HN 0.250 nan 8.270 nan 0.000 0.435 81 N N 0.633 119.266 118.700 -0.113 0.000 2.120 81 N HA -0.154 4.571 4.740 -0.026 0.000 0.188 81 N C 1.679 177.140 175.510 -0.082 0.000 1.024 81 N CA 1.515 54.513 53.050 -0.086 0.000 0.852 81 N CB -0.512 37.930 38.487 -0.074 0.000 1.003 81 N HN 0.365 nan 8.380 nan 0.000 0.424 82 A N 1.280 124.048 122.820 -0.087 0.000 2.076 82 A HA -0.143 4.161 4.320 -0.026 0.000 0.220 82 A C 2.084 179.628 177.584 -0.067 0.000 1.160 82 A CA 1.283 53.274 52.037 -0.077 0.000 0.653 82 A CB -0.365 18.588 19.000 -0.079 0.000 0.801 82 A HN 0.279 nan 8.150 nan 0.000 0.455 83 K N -0.669 119.688 120.400 -0.072 0.000 2.217 83 K HA -0.029 4.276 4.320 -0.026 0.000 0.202 83 K C 2.068 178.653 176.600 -0.024 0.000 1.051 83 K CA 0.747 57.001 56.287 -0.055 0.000 0.952 83 K CB -0.099 32.359 32.500 -0.070 0.000 0.736 83 K HN 0.437 nan 8.250 nan 0.000 0.453 84 R N 1.005 121.489 120.500 -0.026 0.000 2.127 84 R HA -0.139 4.186 4.340 -0.026 0.000 0.238 84 R C 1.440 177.768 176.300 0.047 0.000 1.134 84 R CA 1.295 57.398 56.100 0.005 0.000 0.975 84 R CB -0.265 30.020 30.300 -0.026 0.000 0.865 84 R HN 0.233 nan 8.270 nan 0.000 0.447 85 D N 0.591 120.999 120.400 0.014 0.000 2.092 85 D HA -0.155 4.470 4.640 -0.026 0.000 0.193 85 D C 2.014 178.381 176.300 0.111 0.000 0.994 85 D CA 1.325 55.354 54.000 0.048 0.000 0.828 85 D CB -0.152 40.642 40.800 -0.009 0.000 0.963 85 D HN 0.229 nan 8.370 nan 0.000 0.450 86 R N 0.100 120.630 120.500 0.051 0.000 2.092 86 R HA -0.004 4.321 4.340 -0.026 0.000 0.231 86 R C 2.601 178.934 176.300 0.056 0.000 1.119 86 R CA 0.508 56.631 56.100 0.037 0.000 0.970 86 R CB -0.251 30.049 30.300 0.000 0.000 0.864 86 R HN 0.264 nan 8.270 nan 0.000 0.440 87 I N 0.239 120.854 120.570 0.076 0.000 2.179 87 I HA -0.286 3.869 4.170 -0.026 0.000 0.242 87 I C 2.259 178.465 176.117 0.147 0.000 1.088 87 I CA 1.184 62.535 61.300 0.084 0.000 1.357 87 I CB -0.299 37.751 38.000 0.082 0.000 1.051 87 I HN 0.045 nan 8.210 nan 0.000 0.409 88 F N 1.455 121.456 119.950 0.084 0.000 2.065 88 F HA -0.241 4.269 4.527 -0.027 0.000 0.298 88 F C 2.326 178.237 175.800 0.184 0.000 1.112 88 F CA 1.823 59.936 58.000 0.188 0.000 1.212 88 F CB -0.591 38.474 39.000 0.108 0.000 0.975 88 F HN -0.207 nan 8.300 nan 0.000 0.476 89 V N 1.036 120.927 119.914 -0.039 0.000 2.407 89 V HA -0.272 3.833 4.120 -0.026 0.000 0.248 89 V C 2.605 178.645 176.094 -0.090 0.000 1.055 89 V CA 2.197 64.408 62.300 -0.148 0.000 1.049 89 V CB -0.886 30.924 31.823 -0.022 0.000 0.662 89 V HN 0.348 nan 8.190 nan 0.000 0.455 90 R N 0.009 120.477 120.500 -0.054 0.000 2.070 90 R HA -0.137 4.188 4.340 -0.026 0.000 0.233 90 R C 2.255 178.478 176.300 -0.129 0.000 1.137 90 R CA 1.815 57.879 56.100 -0.061 0.000 0.945 90 R CB -0.368 29.912 30.300 -0.033 0.000 0.845 90 R HN 0.377 nan 8.270 nan 0.000 0.430 91 V N 0.401 120.197 119.914 -0.196 0.000 2.407 91 V HA -0.267 3.838 4.120 -0.026 0.000 0.248 91 V C 1.998 177.755 176.094 -0.562 0.000 1.055 91 V CA 1.916 63.985 62.300 -0.385 0.000 1.049 91 V CB -0.741 30.785 31.823 -0.494 0.000 0.662 91 V HN 0.436 nan 8.190 nan 0.000 0.455 92 Y N 1.895 121.790 120.300 -0.676 0.000 2.165 92 Y HA -0.269 4.265 4.550 -0.026 0.000 0.286 92 Y C 2.211 177.916 175.900 -0.325 0.000 1.155 92 Y CA 2.304 60.075 58.100 -0.548 0.000 1.164 92 Y CB -0.486 37.711 38.460 -0.438 0.000 0.978 92 Y HN 0.382 nan 8.280 nan 0.000 0.513 93 N N -0.625 117.979 118.700 -0.161 0.000 2.459 93 N HA -0.078 4.646 4.740 -0.026 0.000 0.181 93 N C 1.344 176.739 175.510 -0.193 0.000 1.046 93 N CA 1.019 53.975 53.050 -0.157 0.000 0.904 93 N CB 0.132 38.599 38.487 -0.035 0.000 0.964 93 N HN 0.401 nan 8.380 nan 0.000 0.444 94 V N -2.995 116.785 119.914 -0.224 0.000 3.643 94 V HA 0.219 4.323 4.120 -0.026 0.000 0.280 94 V C 1.830 177.757 176.094 -0.278 0.000 1.351 94 V CA 0.036 62.229 62.300 -0.180 0.000 1.073 94 V CB -0.017 31.752 31.823 -0.090 0.000 0.863 94 V HN 0.036 nan 8.190 nan 0.000 0.436 95 M N 1.608 120.986 119.600 -0.371 0.000 2.082 95 M HA -0.143 4.322 4.480 -0.026 0.000 0.258 95 M C 2.116 178.256 176.300 -0.268 0.000 1.069 95 M CA 2.295 57.378 55.300 -0.362 0.000 1.102 95 M CB -0.832 31.530 32.600 -0.398 0.000 1.336 95 M HN 0.440 nan 8.290 nan 0.000 0.404 96 K N -0.875 119.383 120.400 -0.236 0.000 2.074 96 K HA -0.217 4.088 4.320 -0.026 0.000 0.209 96 K C 2.027 178.569 176.600 -0.097 0.000 1.048 96 K CA 1.774 57.969 56.287 -0.153 0.000 0.926 96 K CB -0.047 32.372 32.500 -0.135 0.000 0.713 96 K HN 0.366 nan 8.250 nan 0.000 0.444 97 R N 0.113 120.564 120.500 -0.081 0.000 2.073 97 R HA -0.029 4.295 4.340 -0.026 0.000 0.229 97 R C 2.403 178.699 176.300 -0.007 0.000 1.120 97 R CA 1.439 57.560 56.100 0.034 0.000 0.967 97 R CB -0.352 30.041 30.300 0.153 0.000 0.862 97 R HN 0.206 nan 8.270 nan 0.000 0.436 98 I N 1.559 121.920 120.570 -0.348 0.000 2.118 98 I HA -0.359 3.795 4.170 -0.026 0.000 0.241 98 I C 1.897 177.926 176.117 -0.147 0.000 1.070 98 I CA 1.314 62.281 61.300 -0.555 0.000 1.327 98 I CB -0.417 37.173 38.000 -0.683 0.000 1.034 98 I HN 0.208 nan 8.210 nan 0.000 0.405 99 N N 0.160 118.780 118.700 -0.133 0.000 2.104 99 N HA -0.193 4.531 4.740 -0.026 0.000 0.190 99 N C 2.009 177.509 175.510 -0.017 0.000 1.024 99 N CA 1.669 54.675 53.050 -0.074 0.000 0.853 99 N CB -0.427 38.007 38.487 -0.089 0.000 1.008 99 N HN 0.258 nan 8.380 nan 0.000 0.424 100 S N 0.270 115.978 115.700 0.013 0.000 2.359 100 S HA -0.134 4.320 4.470 -0.026 0.000 0.224 100 S C 1.822 176.482 174.600 0.099 0.000 1.035 100 S CA 0.857 59.086 58.200 0.049 0.000 1.018 100 S CB -0.439 62.800 63.200 0.064 0.000 0.876 100 S HN 0.364 nan 8.310 nan 0.000 0.448 101 F N 1.867 121.840 119.950 0.037 0.000 2.102 101 F HA -0.052 4.461 4.527 -0.024 0.000 0.298 101 F C 1.829 177.646 175.800 0.028 0.000 1.105 101 F CA 1.571 59.620 58.000 0.082 0.000 1.239 101 F CB -0.490 38.651 39.000 0.235 0.000 0.991 101 F HN 0.228 nan 8.300 nan 0.000 0.474 102 I N 0.677 121.239 120.570 -0.014 0.000 2.118 102 I HA -0.400 3.754 4.170 -0.026 0.000 0.241 102 I C 1.765 177.768 176.117 -0.190 0.000 1.070 102 I CA 2.132 63.344 61.300 -0.147 0.000 1.327 102 I CB -0.686 37.282 38.000 -0.052 0.000 1.034 102 I HN 0.179 nan 8.210 nan 0.000 0.405 103 N N 0.376 119.011 118.700 -0.109 0.000 2.459 103 N HA -0.096 4.629 4.740 -0.026 0.000 0.181 103 N C 1.548 177.006 175.510 -0.086 0.000 1.046 103 N CA 0.647 53.648 53.050 -0.082 0.000 0.904 103 N CB -0.004 38.455 38.487 -0.047 0.000 0.964 103 N HN 0.270 nan 8.380 nan 0.000 0.444 104 K N 0.095 120.422 120.400 -0.122 0.000 2.167 104 K HA 0.105 4.410 4.320 -0.026 0.000 0.203 104 K C 0.681 177.202 176.600 -0.131 0.000 1.052 104 K CA 0.728 56.951 56.287 -0.107 0.000 0.956 104 K CB 0.137 32.581 32.500 -0.094 0.000 0.735 104 K HN 0.312 nan 8.250 nan 0.000 0.451 105 N N 1.019 119.582 118.700 -0.229 0.000 2.322 105 N HA 0.035 4.760 4.740 -0.026 0.000 0.181 105 N C 1.696 177.185 175.510 -0.035 0.000 1.088 105 N CA 0.328 53.263 53.050 -0.191 0.000 0.885 105 N CB 0.483 38.712 38.487 -0.431 0.000 1.013 105 N HN 0.248 nan 8.380 nan 0.000 0.472 106 I N -0.462 120.066 120.570 -0.069 0.000 3.444 106 I HA -0.011 4.143 4.170 -0.026 0.000 0.287 106 I C 0.821 177.042 176.117 0.174 0.000 1.302 106 I CA 0.712 62.022 61.300 0.016 0.000 1.368 106 I CB -0.299 37.653 38.000 -0.079 0.000 1.048 106 I HN -0.079 nan 8.210 nan 0.000 0.487 107 K N 1.253 121.718 120.400 0.108 0.000 2.397 107 K HA 0.326 4.630 4.320 -0.026 0.000 0.202 107 K C 0.387 177.027 176.600 0.066 0.000 1.022 107 K CA -0.283 56.056 56.287 0.086 0.000 1.141 107 K CB 0.191 32.713 32.500 0.036 0.000 0.857 107 K HN 0.277 nan 8.250 nan 0.000 0.514 108 K N 1.299 121.772 120.400 0.122 0.000 2.362 108 K HA 0.170 4.474 4.320 -0.026 0.000 0.245 108 K C 0.123 176.633 176.600 -0.151 0.000 1.040 108 K CA -0.485 55.821 56.287 0.032 0.000 0.961 108 K CB 0.950 33.500 32.500 0.084 0.000 1.252 108 K HN -0.010 nan 8.250 nan 0.000 0.503 109 S N -0.050 115.559 115.700 -0.151 0.000 2.562 109 S HA -0.046 4.409 4.470 -0.026 0.000 0.281 109 S C 1.317 175.659 174.600 -0.431 0.000 1.333 109 S CA -0.052 58.011 58.200 -0.228 0.000 1.052 109 S CB 1.027 64.159 63.200 -0.113 0.000 0.884 109 S HN 0.608 nan 8.310 nan 0.000 0.506 110 S N 2.432 117.862 115.700 -0.450 0.000 2.383 110 S HA -0.109 4.345 4.470 -0.026 0.000 0.229 110 S C 1.295 175.774 174.600 -0.201 0.000 1.030 110 S CA 1.795 59.693 58.200 -0.504 0.000 1.002 110 S CB -0.667 62.373 63.200 -0.267 0.000 0.829 110 S HN 0.961 nan 8.310 nan 0.000 0.467 111 T N -0.135 114.359 114.554 -0.100 0.000 3.242 111 T HA 0.320 4.655 4.350 -0.026 0.000 0.253 111 T C -0.493 174.219 174.700 0.020 0.000 0.946 111 T CA -0.614 61.484 62.100 -0.003 0.000 0.944 111 T CB 0.108 68.972 68.868 -0.005 0.000 1.122 111 T HN 0.127 nan 8.240 nan 0.000 0.546 112 D N 0.578 121.001 120.400 0.039 0.000 2.232 112 D HA 0.325 4.950 4.640 -0.026 0.000 0.242 112 D C 0.886 177.268 176.300 0.137 0.000 1.093 112 D CA -0.280 53.764 54.000 0.074 0.000 0.845 112 D CB 2.075 42.915 40.800 0.067 0.000 1.124 112 D HN 0.054 nan 8.370 nan 0.000 0.467 113 S N 3.142 118.899 115.700 0.095 0.000 2.365 113 S HA -0.180 4.275 4.470 -0.026 0.000 0.225 113 S C 1.587 176.256 174.600 0.115 0.000 1.039 113 S CA 0.955 59.208 58.200 0.088 0.000 1.033 113 S CB -0.081 63.147 63.200 0.046 0.000 0.887 113 S HN 0.584 nan 8.310 nan 0.000 0.447 114 N N 0.233 119.006 118.700 0.123 0.000 2.166 114 N HA -0.136 4.589 4.740 -0.026 0.000 0.186 114 N C 1.551 177.108 175.510 0.079 0.000 1.019 114 N CA 1.261 54.391 53.050 0.134 0.000 0.856 114 N CB -0.492 38.053 38.487 0.097 0.000 0.993 114 N HN 0.564 nan 8.380 nan 0.000 0.426 115 Y N 1.999 122.295 120.300 -0.007 0.000 2.145 115 Y HA -0.182 4.353 4.550 -0.025 0.000 0.286 115 Y C 2.461 178.401 175.900 0.066 0.000 1.145 115 Y CA 1.664 59.760 58.100 -0.006 0.000 1.148 115 Y CB -0.247 38.216 38.460 0.005 0.000 0.981 115 Y HN 0.072 nan 8.280 nan 0.000 0.507 116 Q N -0.025 119.918 119.800 0.238 0.000 2.124 116 Q HA -0.189 4.135 4.340 -0.026 0.000 0.202 116 Q C 2.313 178.380 176.000 0.112 0.000 0.977 116 Q CA 1.880 57.829 55.803 0.244 0.000 0.850 116 Q CB -0.205 28.731 28.738 0.331 0.000 0.901 116 Q HN 0.534 nan 8.270 nan 0.000 0.429 117 L N -0.052 121.205 121.223 0.057 0.000 2.056 117 L HA -0.184 4.141 4.340 -0.026 0.000 0.207 117 L C 2.498 179.475 176.870 0.179 0.000 1.078 117 L CA 0.935 55.810 54.840 0.059 0.000 0.749 117 L CB -0.569 41.592 42.059 0.170 0.000 0.901 117 L HN 0.205 nan 8.230 nan 0.000 0.433 118 A N -0.199 122.670 122.820 0.082 0.000 1.873 118 A HA -0.211 4.094 4.320 -0.026 0.000 0.218 118 A C 2.313 179.865 177.584 -0.054 0.000 1.193 118 A CA 2.286 54.294 52.037 -0.048 0.000 0.629 118 A CB -1.036 17.780 19.000 -0.306 0.000 0.826 118 A HN 0.200 nan 8.150 nan 0.000 0.447 119 V N -1.309 118.532 119.914 -0.122 0.000 2.343 119 V HA -0.251 3.853 4.120 -0.026 0.000 0.247 119 V C 2.284 178.439 176.094 0.102 0.000 1.051 119 V CA 2.140 64.424 62.300 -0.026 0.000 1.036 119 V CB -1.039 30.782 31.823 -0.003 0.000 0.654 119 V HN 0.607 nan 8.190 nan 0.000 0.451 120 F N 0.075 119.947 119.950 -0.130 0.000 2.095 120 F HA -0.286 4.225 4.527 -0.027 0.000 0.298 120 F C 2.330 177.996 175.800 -0.222 0.000 1.104 120 F CA 2.385 60.119 58.000 -0.443 0.000 1.232 120 F CB -0.205 38.281 39.000 -0.857 0.000 0.987 120 F HN 0.093 nan 8.300 nan 0.000 0.475 121 M N -0.484 119.189 119.600 0.122 0.000 2.229 121 M HA -0.094 4.371 4.480 -0.026 0.000 0.264 121 M C 1.820 178.072 176.300 -0.080 0.000 1.063 121 M CA 1.209 56.539 55.300 0.051 0.000 1.114 121 M CB -0.503 32.182 32.600 0.142 0.000 1.387 121 M HN 0.323 nan 8.290 nan 0.000 0.420 122 L N -0.809 120.363 121.223 -0.085 0.000 2.131 122 L HA -0.010 4.314 4.340 -0.026 0.000 0.206 122 L C 1.995 178.742 176.870 -0.205 0.000 1.087 122 L CA 1.595 56.354 54.840 -0.136 0.000 0.767 122 L CB -0.406 41.588 42.059 -0.108 0.000 0.917 122 L HN 0.298 nan 8.230 nan 0.000 0.441 123 M N -0.809 118.694 119.600 -0.161 0.000 2.117 123 M HA -0.210 4.255 4.480 -0.026 0.000 0.262 123 M C 2.158 178.290 176.300 -0.280 0.000 1.065 123 M CA 1.853 57.063 55.300 -0.150 0.000 1.114 123 M CB -0.432 32.143 32.600 -0.042 0.000 1.361 123 M HN 0.251 nan 8.290 nan 0.000 0.408 124 E N 0.699 120.704 120.200 -0.324 0.000 2.058 124 E HA -0.166 4.169 4.350 -0.026 0.000 0.194 124 E C 1.812 178.295 176.600 -0.194 0.000 0.997 124 E CA 2.393 58.628 56.400 -0.274 0.000 0.801 124 E CB -0.355 29.189 29.700 -0.260 0.000 0.746 124 E HN 0.550 nan 8.360 nan 0.000 0.450 125 T N -2.225 112.214 114.554 -0.192 0.000 3.085 125 T HA -0.034 4.301 4.350 -0.026 0.000 0.263 125 T C 1.786 176.282 174.700 -0.341 0.000 1.127 125 T CA 1.048 63.079 62.100 -0.115 0.000 1.103 125 T CB -0.127 68.672 68.868 -0.116 0.000 0.921 125 T HN 0.103 nan 8.240 nan 0.000 0.510 126 M N -0.356 118.859 119.600 -0.642 0.000 2.447 126 M HA 0.424 4.888 4.480 -0.026 0.000 0.266 126 M C 0.638 175.973 176.300 -1.608 0.000 1.120 126 M CA 1.188 55.852 55.300 -1.060 0.000 1.166 126 M CB 0.293 32.164 32.600 -1.215 0.000 1.349 126 M HN 0.309 nan 8.290 nan 0.000 0.463 127 F N -2.778 116.533 119.950 -1.066 0.000 2.817 127 F HA 0.309 4.820 4.527 -0.026 0.000 0.333 127 F C -0.130 175.062 175.800 -1.014 0.000 1.085 127 F CA -0.337 56.925 58.000 -1.231 0.000 1.170 127 F CB 0.457 38.667 39.000 -1.317 0.000 1.066 127 F HN -0.044 nan 8.300 nan 0.000 0.564 128 F N -0.372 119.504 119.950 -0.125 0.000 2.973 128 F HA -0.287 4.225 4.527 -0.025 0.000 0.299 128 F C 0.490 176.252 175.800 -0.063 0.000 0.737 128 F CA -0.451 57.508 58.000 -0.068 0.000 1.151 128 F CB -2.520 36.470 39.000 -0.016 0.000 1.440 128 F HN -0.155 nan 8.300 nan 0.000 0.367 129 I N 1.555 122.101 120.570 -0.041 0.000 2.880 129 I HA -0.078 4.077 4.170 -0.026 0.000 0.296 129 I C 1.358 177.485 176.117 0.017 0.000 1.220 129 I CA 0.603 61.894 61.300 -0.015 0.000 1.435 129 I CB 0.245 38.194 38.000 -0.086 0.000 1.339 129 I HN 0.093 nan 8.210 nan 0.000 0.583 130 R N 4.243 124.785 120.500 0.071 0.000 2.694 130 R HA 0.041 4.365 4.340 -0.026 0.000 0.268 130 R C 1.032 177.417 176.300 0.141 0.000 1.061 130 R CA -0.306 55.872 56.100 0.129 0.000 1.133 130 R CB 0.300 30.691 30.300 0.152 0.000 1.020 130 R HN 0.574 nan 8.270 nan 0.000 0.475 131 F N 1.685 121.684 119.950 0.080 0.000 2.082 131 F HA -0.259 4.254 4.527 -0.023 0.000 0.298 131 F C 1.321 177.193 175.800 0.120 0.000 1.091 131 F CA 2.537 60.614 58.000 0.128 0.000 1.230 131 F CB -0.085 39.010 39.000 0.158 0.000 0.983 131 F HN 0.796 nan 8.300 nan 0.000 0.485 132 G N 2.305 111.346 108.800 0.401 0.000 2.545 132 G HA2 -0.255 3.689 3.960 -0.026 0.000 0.279 132 G HA3 -0.255 3.689 3.960 -0.026 0.000 0.279 132 G C -0.185 174.952 174.900 0.395 0.000 1.131 132 G CA -0.101 45.173 45.100 0.290 0.000 1.100 132 G HN 0.444 nan 8.290 nan 0.000 0.525 133 K N 1.379 122.088 120.400 0.516 0.000 2.448 133 K HA 0.206 4.511 4.320 -0.026 0.000 0.278 133 K C 1.978 178.704 176.600 0.211 0.000 1.009 133 K CA -0.402 56.114 56.287 0.380 0.000 0.995 133 K CB 0.415 33.078 32.500 0.272 0.000 0.917 133 K HN 0.244 nan 8.250 nan 0.000 0.481 134 M N 2.257 121.922 119.600 0.109 0.000 2.088 134 M HA -0.277 4.188 4.480 -0.026 0.000 0.256 134 M C 2.010 178.323 176.300 0.022 0.000 1.071 134 M CA 1.850 57.183 55.300 0.055 0.000 1.097 134 M CB -0.880 31.720 32.600 0.000 0.000 1.315 134 M HN 0.651 nan 8.290 nan 0.000 0.406 135 K N -0.286 120.055 120.400 -0.099 0.000 2.097 135 K HA -0.248 4.056 4.320 -0.026 0.000 0.214 135 K C 1.740 178.186 176.600 -0.257 0.000 1.052 135 K CA 2.223 58.354 56.287 -0.260 0.000 0.932 135 K CB -0.307 31.881 32.500 -0.520 0.000 0.716 135 K HN 0.401 nan 8.250 nan 0.000 0.455 136 Y N 0.084 120.449 120.300 0.109 0.000 2.519 136 Y HA -0.036 4.498 4.550 -0.027 0.000 0.287 136 Y C 2.046 178.020 175.900 0.123 0.000 1.128 136 Y CA 0.074 58.242 58.100 0.113 0.000 1.282 136 Y CB 0.136 38.666 38.460 0.118 0.000 1.027 136 Y HN 0.128 nan 8.280 nan 0.000 0.551 137 L N 0.418 121.781 121.223 0.234 0.000 2.072 137 L HA -0.175 4.149 4.340 -0.026 0.000 0.205 137 L C 2.008 178.978 176.870 0.167 0.000 1.079 137 L CA 1.763 56.731 54.840 0.213 0.000 0.752 137 L CB -0.277 41.926 42.059 0.239 0.000 0.906 137 L HN 0.221 nan 8.230 nan 0.000 0.436 138 K N -0.132 120.345 120.400 0.129 0.000 2.025 138 K HA -0.198 4.107 4.320 -0.026 0.000 0.207 138 K C 1.911 178.569 176.600 0.096 0.000 1.049 138 K CA 1.609 57.956 56.287 0.099 0.000 0.933 138 K CB 0.065 32.606 32.500 0.068 0.000 0.714 138 K HN 0.371 nan 8.250 nan 0.000 0.438 139 E N 0.076 120.337 120.200 0.101 0.000 2.072 139 E HA -0.075 4.260 4.350 -0.026 0.000 0.190 139 E C 1.032 177.715 176.600 0.139 0.000 0.982 139 E CA 0.917 57.386 56.400 0.114 0.000 0.803 139 E CB 0.264 30.038 29.700 0.124 0.000 0.755 139 E HN 0.221 nan 8.360 nan 0.000 0.453 140 N N -0.561 118.243 118.700 0.175 0.000 2.143 140 N HA 0.020 4.744 4.740 -0.026 0.000 0.222 140 N C -0.632 174.968 175.510 0.151 0.000 1.264 140 N CA 0.227 53.375 53.050 0.163 0.000 0.897 140 N CB 1.260 39.858 38.487 0.186 0.000 1.092 140 N HN -0.021 nan 8.380 nan 0.000 0.516 141 E N -0.541 119.754 120.200 0.159 0.000 3.628 141 E HA -0.131 4.204 4.350 -0.026 0.000 0.309 141 E C -0.695 176.014 176.600 0.182 0.000 0.839 141 E CA 0.643 57.138 56.400 0.157 0.000 1.123 141 E CB -2.407 27.370 29.700 0.128 0.000 1.568 141 E HN 0.206 nan 8.360 nan 0.000 0.440 142 T N 1.111 115.788 114.554 0.204 0.000 2.834 142 T HA 0.349 4.683 4.350 -0.026 0.000 0.298 142 T C 0.451 175.285 174.700 0.222 0.000 0.966 142 T CA 0.119 62.349 62.100 0.217 0.000 1.141 142 T CB 1.715 70.717 68.868 0.224 0.000 0.905 142 T HN 0.210 nan 8.240 nan 0.000 0.535 143 V N 2.473 122.516 119.914 0.214 0.000 2.513 143 V HA 0.976 5.081 4.120 -0.026 0.000 0.299 143 V C 0.083 176.193 176.094 0.028 0.000 1.035 143 V CA -0.094 62.269 62.300 0.104 0.000 0.889 143 V CB 1.380 33.178 31.823 -0.041 0.000 0.988 143 V HN 0.940 nan 8.190 nan 0.000 0.440 144 G N 3.220 111.981 108.800 -0.066 0.000 3.243 144 G HA2 0.410 4.355 3.960 -0.026 0.000 0.248 144 G HA3 0.410 4.355 3.960 -0.026 0.000 0.248 144 G C 0.230 174.977 174.900 -0.256 0.000 1.267 144 G CA -0.338 44.685 45.100 -0.128 0.000 0.906 144 G HN 0.838 nan 8.290 nan 0.000 0.592 145 L N -0.462 120.641 121.223 -0.201 0.000 1.994 145 L HA 0.061 4.386 4.340 -0.026 0.000 0.208 145 L C 2.787 179.689 176.870 0.054 0.000 1.071 145 L CA 1.078 55.780 54.840 -0.230 0.000 0.745 145 L CB -0.182 41.537 42.059 -0.567 0.000 0.892 145 L HN 0.357 nan 8.230 nan 0.000 0.431 146 L N -0.374 120.882 121.223 0.054 0.000 2.275 146 L HA -0.152 4.173 4.340 -0.026 0.000 0.215 146 L C 2.026 178.959 176.870 0.105 0.000 1.119 146 L CA 1.709 56.613 54.840 0.106 0.000 0.790 146 L CB -0.274 41.654 42.059 -0.217 0.000 0.919 146 L HN 0.484 nan 8.230 nan 0.000 0.443 147 T N -3.172 111.452 114.554 0.117 0.000 3.069 147 T HA 0.130 4.465 4.350 -0.026 0.000 0.252 147 T C 0.536 175.464 174.700 0.381 0.000 1.053 147 T CA -0.562 61.698 62.100 0.266 0.000 0.964 147 T CB -0.012 68.998 68.868 0.236 0.000 1.005 147 T HN -0.095 nan 8.240 nan 0.000 0.532 148 L N 2.337 123.680 121.223 0.200 0.000 2.525 148 L HA 0.355 4.679 4.340 -0.026 0.000 0.278 148 L C 0.283 177.342 176.870 0.315 0.000 1.218 148 L CA 0.563 55.492 54.840 0.148 0.000 0.878 148 L CB 0.098 42.141 42.059 -0.026 0.000 1.127 148 L HN 0.211 nan 8.230 nan 0.000 0.492 149 K N 2.353 123.018 120.400 0.441 0.000 2.306 149 K HA 0.353 4.657 4.320 -0.026 0.000 0.236 149 K C 0.855 177.421 176.600 -0.056 0.000 1.013 149 K CA -0.650 55.664 56.287 0.045 0.000 0.857 149 K CB 1.134 33.520 32.500 -0.190 0.000 1.214 149 K HN 0.427 nan 8.250 nan 0.000 0.449 150 N N 0.966 119.594 118.700 -0.120 0.000 2.289 150 N HA -0.200 4.524 4.740 -0.026 0.000 0.184 150 N C 1.034 176.466 175.510 -0.129 0.000 1.016 150 N CA 1.141 54.127 53.050 -0.107 0.000 0.872 150 N CB 0.026 38.454 38.487 -0.098 0.000 0.973 150 N HN 0.439 nan 8.380 nan 0.000 0.433 151 K N 0.144 120.406 120.400 -0.231 0.000 2.283 151 K HA -0.098 4.207 4.320 -0.026 0.000 0.202 151 K C 0.692 177.177 176.600 -0.192 0.000 1.048 151 K CA 1.073 57.217 56.287 -0.238 0.000 0.948 151 K CB -0.137 32.186 32.500 -0.295 0.000 0.742 151 K HN 0.407 nan 8.250 nan 0.000 0.458 152 H N 0.804 119.874 119.070 -0.000 0.000 2.556 152 H HA 0.139 4.680 4.556 -0.025 0.000 0.268 152 H C 0.130 175.472 175.328 0.025 0.000 0.996 152 H CA 0.297 56.370 56.048 0.042 0.000 1.157 152 H CB 0.219 30.024 29.762 0.072 0.000 1.355 152 H HN 0.131 nan 8.280 nan 0.000 0.597 153 I N 2.290 122.898 120.570 0.064 0.000 2.359 153 I HA 0.160 4.314 4.170 -0.026 0.000 0.284 153 I C 0.112 176.225 176.117 -0.006 0.000 1.018 153 I CA -0.593 60.718 61.300 0.019 0.000 1.173 153 I CB 1.016 39.001 38.000 -0.024 0.000 1.326 153 I HN -0.019 nan 8.210 nan 0.000 0.462 154 E N 6.835 127.036 120.200 0.002 0.000 2.146 154 E HA 0.506 4.840 4.350 -0.026 0.000 0.282 154 E C -0.535 176.061 176.600 -0.008 0.000 0.989 154 E CA -0.491 55.906 56.400 -0.005 0.000 0.799 154 E CB 2.189 31.889 29.700 -0.001 0.000 1.088 154 E HN 0.458 nan 8.360 nan 0.000 0.397 155 I N 2.366 122.931 120.570 -0.010 0.000 2.331 155 I HA 0.161 4.316 4.170 -0.026 0.000 0.292 155 I C 0.115 176.248 176.117 0.027 0.000 0.998 155 I CA -0.181 61.119 61.300 0.001 0.000 1.267 155 I CB 1.419 39.407 38.000 -0.021 0.000 1.386 155 I HN 0.381 nan 8.210 nan 0.000 0.476 156 S N 6.621 122.356 115.700 0.059 0.000 2.607 156 S HA 0.424 4.879 4.470 -0.026 0.000 0.303 156 S C -1.860 172.804 174.600 0.107 0.000 1.086 156 S CA -1.076 57.163 58.200 0.064 0.000 0.995 156 S CB 1.839 65.069 63.200 0.050 0.000 1.084 156 S HN 0.411 nan 8.310 nan 0.000 0.507 157 P HA 0.095 nan 4.420 nan 0.000 0.239 157 P C 0.012 177.355 177.300 0.071 0.000 1.184 157 P CA 0.845 63.997 63.100 0.087 0.000 0.760 157 P CB 0.165 31.895 31.700 0.050 0.000 0.884 158 D N -1.404 119.035 120.400 0.065 0.000 2.510 158 D HA 0.097 4.721 4.640 -0.026 0.000 0.234 158 D C 0.491 176.801 176.300 0.016 0.000 1.178 158 D CA 0.352 54.353 54.000 0.001 0.000 0.816 158 D CB 1.113 41.921 40.800 0.014 0.000 1.143 158 D HN 0.326 nan 8.370 nan 0.000 0.526 159 K N -0.228 120.244 120.400 0.121 0.000 2.555 159 K HA 0.611 4.916 4.320 -0.026 0.000 0.279 159 K C -1.277 175.443 176.600 0.199 0.000 0.986 159 K CA -0.761 55.599 56.287 0.121 0.000 0.880 159 K CB 1.886 34.325 32.500 -0.101 0.000 1.474 159 K HN -0.230 nan 8.250 nan 0.000 0.433 160 I N 1.681 122.337 120.570 0.143 0.000 2.465 160 I HA 0.330 4.484 4.170 -0.026 0.000 0.291 160 I C -0.985 175.136 176.117 0.008 0.000 1.014 160 I CA -1.348 59.978 61.300 0.043 0.000 1.093 160 I CB 2.245 40.226 38.000 -0.032 0.000 1.267 160 I HN 0.325 nan 8.210 nan 0.000 0.431 161 V N 7.083 126.993 119.914 -0.006 0.000 2.398 161 V HA 0.435 4.540 4.120 -0.026 0.000 0.286 161 V C -0.023 176.076 176.094 0.008 0.000 1.026 161 V CA -0.517 61.773 62.300 -0.018 0.000 0.868 161 V CB 1.731 33.537 31.823 -0.029 0.000 0.982 161 V HN 0.455 nan 8.190 nan 0.000 0.443 162 I N 5.078 125.660 120.570 0.019 0.000 2.307 162 I HA 0.449 4.603 4.170 -0.026 0.000 0.289 162 I C 0.057 176.252 176.117 0.130 0.000 1.021 162 I CA -0.023 61.340 61.300 0.105 0.000 1.224 162 I CB 0.892 38.972 38.000 0.133 0.000 1.376 162 I HN 0.539 nan 8.210 nan 0.000 0.470 163 K N 8.339 128.843 120.400 0.175 0.000 2.463 163 K HA 0.684 4.988 4.320 -0.026 0.000 0.255 163 K C -1.474 175.276 176.600 0.250 0.000 0.942 163 K CA -0.483 55.856 56.287 0.085 0.000 0.814 163 K CB 1.315 33.832 32.500 0.028 0.000 1.122 163 K HN 0.505 nan 8.250 nan 0.000 0.425 164 F N 0.205 120.141 119.950 -0.023 0.000 2.741 164 F HA 0.457 4.969 4.527 -0.026 0.000 0.311 164 F C -1.828 173.975 175.800 0.004 0.000 1.149 164 F CA -1.263 56.695 58.000 -0.070 0.000 0.930 164 F CB 0.789 39.580 39.000 -0.349 0.000 1.312 164 F HN 0.002 nan 8.300 nan 0.000 0.450 165 V N 2.587 122.590 119.914 0.150 0.000 2.364 165 V HA 0.677 4.782 4.120 -0.026 0.000 0.272 165 V C 0.594 176.871 176.094 0.304 0.000 1.036 165 V CA 0.331 62.691 62.300 0.100 0.000 0.880 165 V CB 0.397 32.276 31.823 0.093 0.000 0.991 165 V HN 1.154 nan 8.190 nan 0.000 0.460 166 G N 3.684 112.675 108.800 0.318 0.000 2.736 166 G HA2 0.345 4.290 3.960 -0.026 0.000 0.229 166 G HA3 0.345 4.290 3.960 -0.026 0.000 0.229 166 G C -0.123 174.930 174.900 0.256 0.000 1.380 166 G CA -0.813 44.538 45.100 0.419 0.000 1.040 166 G HN 0.658 nan 8.290 nan 0.000 0.568 167 K N 0.281 120.821 120.400 0.233 0.000 2.524 167 K HA 0.018 4.323 4.320 -0.026 0.000 0.279 167 K C -0.451 176.216 176.600 0.112 0.000 0.993 167 K CA 0.780 57.147 56.287 0.134 0.000 1.030 167 K CB 0.074 32.635 32.500 0.102 0.000 0.891 167 K HN 0.446 nan 8.250 nan 0.000 0.488 168 D N 3.155 123.598 120.400 0.071 0.000 2.981 168 D HA -0.149 4.476 4.640 -0.026 0.000 0.223 168 D C -0.459 175.868 176.300 0.045 0.000 1.151 168 D CA 0.949 54.981 54.000 0.053 0.000 0.827 168 D CB -0.462 40.369 40.800 0.051 0.000 1.101 168 D HN 0.786 nan 8.370 nan 0.000 0.426 169 K N -3.018 117.415 120.400 0.055 0.000 3.349 169 K HA -0.199 4.105 4.320 -0.026 0.000 0.310 169 K C 0.014 176.606 176.600 -0.014 0.000 1.267 169 K CA 0.678 56.986 56.287 0.034 0.000 0.920 169 K CB -2.159 30.357 32.500 0.025 0.000 1.240 169 K HN 0.379 nan 8.250 nan 0.000 0.453 170 V N 1.733 121.630 119.914 -0.028 0.000 2.521 170 V HA 0.085 4.190 4.120 -0.026 0.000 0.286 170 V C 1.073 176.957 176.094 -0.350 0.000 1.034 170 V CA -0.057 62.140 62.300 -0.172 0.000 1.045 170 V CB 1.557 33.275 31.823 -0.175 0.000 0.974 170 V HN 0.301 nan 8.190 nan 0.000 0.480 171 S N 4.354 119.813 115.700 -0.401 0.000 2.465 171 S HA 0.422 4.877 4.470 -0.026 0.000 0.279 171 S C -0.475 173.710 174.600 -0.693 0.000 1.201 171 S CA -0.479 57.470 58.200 -0.418 0.000 1.053 171 S CB -0.131 62.917 63.200 -0.253 0.000 0.953 171 S HN 0.799 nan 8.310 nan 0.000 0.488 172 H N 2.548 121.225 119.070 -0.655 0.000 2.529 172 H HA 0.524 5.065 4.556 -0.026 0.000 0.348 172 H C -0.441 174.374 175.328 -0.855 0.000 1.152 172 H CA -0.687 54.834 56.048 -0.878 0.000 1.202 172 H CB 1.282 30.311 29.762 -1.222 0.000 1.562 172 H HN 0.558 nan 8.280 nan 0.000 0.515 173 E N 2.583 122.317 120.200 -0.778 0.000 2.255 173 E HA 0.240 4.574 4.350 -0.026 0.000 0.256 173 E C -1.266 174.856 176.600 -0.797 0.000 0.887 173 E CA -0.534 55.514 56.400 -0.588 0.000 0.782 173 E CB 1.473 30.979 29.700 -0.325 0.000 1.214 173 E HN 0.309 nan 8.360 nan 0.000 0.417 174 F N 1.337 121.130 119.950 -0.262 0.000 2.508 174 F HA 0.445 4.956 4.527 -0.026 0.000 0.325 174 F C 0.043 175.631 175.800 -0.353 0.000 1.090 174 F CA -1.117 56.589 58.000 -0.490 0.000 0.945 174 F CB 1.683 39.972 39.000 -1.185 0.000 1.156 174 F HN 0.124 nan 8.300 nan 0.000 0.463 175 V N 4.042 123.944 119.914 -0.020 0.000 2.487 175 V HA 0.757 4.861 4.120 -0.026 0.000 0.298 175 V C -1.565 174.587 176.094 0.096 0.000 1.028 175 V CA -0.609 61.683 62.300 -0.012 0.000 0.860 175 V CB 1.779 33.552 31.823 -0.084 0.000 0.991 175 V HN 0.514 nan 8.190 nan 0.000 0.427 176 V N 7.346 127.302 119.914 0.070 0.000 2.313 176 V HA 0.484 4.588 4.120 -0.026 0.000 0.278 176 V C -0.179 175.986 176.094 0.118 0.000 1.017 176 V CA -0.496 61.918 62.300 0.190 0.000 0.823 176 V CB 0.740 32.707 31.823 0.240 0.000 1.010 176 V HN 1.035 nan 8.190 nan 0.000 0.443 177 H N 2.692 121.869 119.070 0.178 0.000 2.547 177 H HA 0.283 4.823 4.556 -0.026 0.000 0.362 177 H C 1.268 176.591 175.328 -0.009 0.000 1.181 177 H CA -0.293 55.805 56.048 0.084 0.000 1.376 177 H CB 0.896 30.682 29.762 0.039 0.000 1.488 177 H HN 0.372 nan 8.280 nan 0.000 0.583 178 K N 0.981 121.293 120.400 -0.146 0.000 2.144 178 K HA -0.214 4.090 4.320 -0.026 0.000 0.209 178 K C 1.926 178.409 176.600 -0.197 0.000 1.047 178 K CA 2.068 58.031 56.287 -0.540 0.000 0.927 178 K CB -0.247 31.970 32.500 -0.471 0.000 0.716 178 K HN 0.746 nan 8.250 nan 0.000 0.454 179 S N 0.602 116.275 115.700 -0.045 0.000 2.453 179 S HA -0.068 4.386 4.470 -0.026 0.000 0.231 179 S C 0.983 175.603 174.600 0.033 0.000 1.005 179 S CA -0.038 58.157 58.200 -0.009 0.000 0.949 179 S CB -0.290 62.905 63.200 -0.010 0.000 0.774 179 S HN 0.191 nan 8.310 nan 0.000 0.510 180 N N 2.844 121.594 118.700 0.082 0.000 2.407 180 N HA -0.023 4.702 4.740 -0.026 0.000 0.250 180 N C 1.129 176.699 175.510 0.101 0.000 1.236 180 N CA 0.101 53.210 53.050 0.097 0.000 0.879 180 N CB 0.594 39.178 38.487 0.160 0.000 1.088 180 N HN 0.617 nan 8.380 nan 0.000 0.450 181 R N 3.261 123.792 120.500 0.052 0.000 2.323 181 R HA 0.065 4.390 4.340 -0.026 0.000 0.198 181 R C 1.524 177.855 176.300 0.052 0.000 0.988 181 R CA 0.376 56.503 56.100 0.045 0.000 1.041 181 R CB -0.021 30.282 30.300 0.005 0.000 0.926 181 R HN 0.482 nan 8.270 nan 0.000 0.476 182 L N 0.155 121.417 121.223 0.065 0.000 2.446 182 L HA 0.022 4.347 4.340 -0.026 0.000 0.219 182 L C 1.571 178.501 176.870 0.101 0.000 1.116 182 L CA 0.594 55.468 54.840 0.056 0.000 0.844 182 L CB -0.235 41.852 42.059 0.047 0.000 0.970 182 L HN 0.192 nan 8.230 nan 0.000 0.457 183 Y N 1.451 121.776 120.300 0.042 0.000 2.034 183 Y HA -0.395 4.139 4.550 -0.026 0.000 0.269 183 Y C 2.697 178.625 175.900 0.047 0.000 1.125 183 Y CA 2.443 60.571 58.100 0.048 0.000 1.097 183 Y CB -0.107 38.384 38.460 0.050 0.000 0.978 183 Y HN -0.031 nan 8.280 nan 0.000 0.480 184 K N -0.079 120.482 120.400 0.268 0.000 2.032 184 K HA -0.217 4.088 4.320 -0.026 0.000 0.218 184 K C -0.743 175.894 176.600 0.061 0.000 1.054 184 K CA 2.793 59.178 56.287 0.163 0.000 0.941 184 K CB -1.344 31.260 32.500 0.173 0.000 0.720 184 K HN 0.303 nan 8.250 nan 0.000 0.449 185 P HA -0.093 nan 4.420 nan 0.000 0.223 185 P C 0.976 178.329 177.300 0.088 0.000 1.151 185 P CA 0.705 63.884 63.100 0.132 0.000 0.787 185 P CB 0.144 31.863 31.700 0.031 0.000 0.788 186 L N -0.625 120.588 121.223 -0.017 0.000 2.131 186 L HA 0.031 4.355 4.340 -0.026 0.000 0.206 186 L C 2.055 178.862 176.870 -0.104 0.000 1.087 186 L CA 1.376 56.182 54.840 -0.057 0.000 0.767 186 L CB -1.437 40.578 42.059 -0.073 0.000 0.917 186 L HN -0.153 nan 8.230 nan 0.000 0.441 187 L N -0.225 120.876 121.223 -0.203 0.000 2.131 187 L HA -0.195 4.130 4.340 -0.026 0.000 0.210 187 L C 2.470 179.288 176.870 -0.086 0.000 1.092 187 L CA 1.967 56.677 54.840 -0.217 0.000 0.759 187 L CB -0.683 41.154 42.059 -0.369 0.000 0.903 187 L HN 0.359 nan 8.230 nan 0.000 0.435 188 K N -0.899 119.488 120.400 -0.022 0.000 2.155 188 K HA -0.145 4.160 4.320 -0.026 0.000 0.203 188 K C 2.039 178.655 176.600 0.026 0.000 1.052 188 K CA 1.345 57.639 56.287 0.013 0.000 0.948 188 K CB -0.105 32.429 32.500 0.057 0.000 0.728 188 K HN 0.368 nan 8.250 nan 0.000 0.448 189 L N 1.051 122.322 121.223 0.081 0.000 2.131 189 L HA 0.047 4.371 4.340 -0.026 0.000 0.206 189 L C 0.896 177.764 176.870 -0.004 0.000 1.087 189 L CA 1.352 56.251 54.840 0.097 0.000 0.767 189 L CB -0.318 41.836 42.059 0.159 0.000 0.917 189 L HN -0.017 nan 8.230 nan 0.000 0.441 190 T N -0.195 114.333 114.554 -0.044 0.000 2.869 190 T HA 0.143 4.478 4.350 -0.026 0.000 0.295 190 T C -0.628 174.040 174.700 -0.053 0.000 0.987 190 T CA -0.437 61.622 62.100 -0.068 0.000 1.109 190 T CB 0.266 69.082 68.868 -0.086 0.000 0.932 190 T HN 0.326 nan 8.240 nan 0.000 0.518 191 D N 3.311 123.681 120.400 -0.051 0.000 2.427 191 D HA 0.291 4.916 4.640 -0.026 0.000 0.226 191 D C 0.770 177.042 176.300 -0.048 0.000 1.076 191 D CA -0.590 53.384 54.000 -0.043 0.000 0.849 191 D CB 0.881 41.660 40.800 -0.035 0.000 1.052 191 D HN 0.427 nan 8.370 nan 0.000 0.515 192 D N 1.351 121.725 120.400 -0.044 0.000 2.133 192 D HA -0.192 4.433 4.640 -0.026 0.000 0.195 192 D C 1.680 177.955 176.300 -0.042 0.000 0.997 192 D CA 1.206 55.181 54.000 -0.043 0.000 0.840 192 D CB -0.246 40.533 40.800 -0.034 0.000 0.947 192 D HN 0.501 nan 8.370 nan 0.000 0.452 193 S N -0.309 115.369 115.700 -0.036 0.000 2.727 193 S HA 0.025 4.480 4.470 -0.026 0.000 0.226 193 S C 0.385 174.962 174.600 -0.037 0.000 0.963 193 S CA -0.010 58.170 58.200 -0.033 0.000 0.950 193 S CB -0.480 62.705 63.200 -0.026 0.000 0.779 193 S HN 0.122 nan 8.310 nan 0.000 0.532 194 S N -0.183 115.489 115.700 -0.047 0.000 2.397 194 S HA 0.387 4.842 4.470 -0.026 0.000 0.190 194 S C -2.397 172.158 174.600 -0.076 0.000 1.100 194 S CA -0.859 57.308 58.200 -0.055 0.000 1.150 194 S CB 1.512 64.684 63.200 -0.046 0.000 1.302 194 S HN 0.149 nan 8.310 nan 0.000 0.417 195 P HA 0.056 nan 4.420 nan 0.000 0.229 195 P C 0.844 178.048 177.300 -0.160 0.000 1.160 195 P CA 0.867 63.896 63.100 -0.118 0.000 0.777 195 P CB 0.294 31.929 31.700 -0.107 0.000 0.814 196 E N -0.332 119.779 120.200 -0.147 0.000 2.478 196 E HA 0.034 4.369 4.350 -0.026 0.000 0.194 196 E C 0.679 177.126 176.600 -0.255 0.000 1.045 196 E CA 0.228 56.517 56.400 -0.185 0.000 0.868 196 E CB -0.292 29.328 29.700 -0.134 0.000 0.885 196 E HN 0.184 nan 8.360 nan 0.000 0.505 197 E N -0.328 119.749 120.200 -0.205 0.000 2.319 197 E HA 0.109 4.444 4.350 -0.026 0.000 0.268 197 E C -0.472 175.998 176.600 -0.218 0.000 1.050 197 E CA -0.501 55.780 56.400 -0.199 0.000 0.878 197 E CB 0.507 30.162 29.700 -0.074 0.000 1.066 197 E HN -0.014 nan 8.360 nan 0.000 0.406 198 F N 2.126 122.074 119.950 -0.002 0.000 2.529 198 F HA -0.076 4.436 4.527 -0.025 0.000 0.365 198 F C 1.610 177.382 175.800 -0.046 0.000 1.102 198 F CA -0.126 57.876 58.000 0.004 0.000 1.271 198 F CB 0.174 39.201 39.000 0.044 0.000 1.120 198 F HN 0.428 nan 8.300 nan 0.000 0.579 199 L N 3.468 124.735 121.223 0.072 0.000 1.970 199 L HA -0.127 4.197 4.340 -0.026 0.000 0.212 199 L C 0.948 177.683 176.870 -0.224 0.000 1.071 199 L CA 1.811 56.528 54.840 -0.204 0.000 0.751 199 L CB -0.746 41.019 42.059 -0.490 0.000 0.889 199 L HN 0.409 nan 8.230 nan 0.000 0.432 200 F N 1.536 121.570 119.950 0.140 0.000 2.640 200 F HA 0.162 4.674 4.527 -0.025 0.000 0.354 200 F C 1.507 177.341 175.800 0.057 0.000 1.213 200 F CA -0.391 57.661 58.000 0.087 0.000 1.314 200 F CB -1.285 37.754 39.000 0.065 0.000 1.679 200 F HN 0.309 nan 8.300 nan 0.000 0.622 201 N N 0.298 119.115 118.700 0.194 0.000 2.550 201 N HA -0.127 4.597 4.740 -0.026 0.000 0.186 201 N C 1.036 176.608 175.510 0.103 0.000 1.110 201 N CA 0.717 53.861 53.050 0.158 0.000 0.912 201 N CB 0.114 38.682 38.487 0.136 0.000 0.968 201 N HN 0.257 nan 8.380 nan 0.000 0.448 202 K N 0.262 120.725 120.400 0.105 0.000 2.358 202 K HA 0.337 4.642 4.320 -0.026 0.000 0.200 202 K C 0.685 177.299 176.600 0.023 0.000 1.030 202 K CA -0.152 56.173 56.287 0.063 0.000 1.097 202 K CB 0.830 33.374 32.500 0.073 0.000 0.862 202 K HN 0.227 nan 8.250 nan 0.000 0.534 203 L N 0.305 121.534 121.223 0.010 0.000 2.544 203 L HA 0.396 4.721 4.340 -0.026 0.000 0.256 203 L C 0.568 177.354 176.870 -0.140 0.000 1.097 203 L CA -0.656 54.122 54.840 -0.103 0.000 0.812 203 L CB 1.199 43.132 42.059 -0.210 0.000 1.440 203 L HN -0.003 nan 8.230 nan 0.000 0.496 204 S N -2.557 113.013 115.700 -0.217 0.000 2.611 204 S HA 0.155 4.610 4.470 -0.026 0.000 0.270 204 S C 0.061 174.512 174.600 -0.248 0.000 1.131 204 S CA -0.848 57.233 58.200 -0.199 0.000 0.826 204 S CB 1.111 64.235 63.200 -0.127 0.000 1.095 204 S HN 0.660 nan 8.310 nan 0.000 0.461 205 E N 0.951 121.036 120.200 -0.191 0.000 2.070 205 E HA -0.241 4.094 4.350 -0.026 0.000 0.197 205 E C 1.987 178.328 176.600 -0.433 0.000 1.004 205 E CA 1.420 57.663 56.400 -0.261 0.000 0.805 205 E CB -0.216 29.398 29.700 -0.142 0.000 0.744 205 E HN 0.607 nan 8.360 nan 0.000 0.451 206 R N 1.469 121.868 120.500 -0.168 0.000 2.081 206 R HA -0.153 4.172 4.340 -0.026 0.000 0.235 206 R C 2.116 178.370 176.300 -0.076 0.000 1.131 206 R CA 1.502 57.579 56.100 -0.038 0.000 0.960 206 R CB 0.036 30.340 30.300 0.006 0.000 0.856 206 R HN 0.017 nan 8.270 nan 0.000 0.436 207 K N -0.295 120.024 120.400 -0.137 0.000 2.057 207 K HA -0.094 4.211 4.320 -0.026 0.000 0.207 207 K C 1.999 178.487 176.600 -0.187 0.000 1.049 207 K CA 1.569 57.772 56.287 -0.139 0.000 0.931 207 K CB 0.017 32.429 32.500 -0.146 0.000 0.714 207 K HN 0.036 nan 8.250 nan 0.000 0.440 208 V N 0.507 120.235 119.914 -0.309 0.000 2.295 208 V HA -0.268 3.837 4.120 -0.026 0.000 0.246 208 V C 1.911 177.945 176.094 -0.100 0.000 1.049 208 V CA 1.656 63.745 62.300 -0.351 0.000 1.024 208 V CB -0.689 30.789 31.823 -0.576 0.000 0.648 208 V HN 0.310 nan 8.190 nan 0.000 0.447 209 Y N 0.180 120.476 120.300 -0.006 0.000 2.128 209 Y HA -0.224 4.313 4.550 -0.022 0.000 0.284 209 Y C 2.856 178.723 175.900 -0.055 0.000 1.154 209 Y CA 1.131 59.226 58.100 -0.009 0.000 1.149 209 Y CB -0.134 38.313 38.460 -0.023 0.000 0.976 209 Y HN 0.233 nan 8.280 nan 0.000 0.505 210 E N -0.174 120.075 120.200 0.081 0.000 2.077 210 E HA -0.185 4.150 4.350 -0.026 0.000 0.193 210 E C 2.324 178.876 176.600 -0.081 0.000 0.989 210 E CA 1.185 57.580 56.400 -0.009 0.000 0.800 210 E CB -0.642 29.043 29.700 -0.026 0.000 0.746 210 E HN 0.256 nan 8.360 nan 0.000 0.452 211 S N 0.513 116.152 115.700 -0.102 0.000 2.345 211 S HA -0.125 4.330 4.470 -0.026 0.000 0.220 211 S C 2.037 176.510 174.600 -0.212 0.000 1.031 211 S CA 0.897 58.985 58.200 -0.186 0.000 0.996 211 S CB -0.247 62.854 63.200 -0.165 0.000 0.882 211 S HN 0.192 nan 8.310 nan 0.000 0.445 212 I N 1.758 122.299 120.570 -0.048 0.000 2.454 212 I HA -0.085 4.069 4.170 -0.026 0.000 0.254 212 I C 2.118 178.228 176.117 -0.011 0.000 1.156 212 I CA 1.392 62.743 61.300 0.084 0.000 1.433 212 I CB -0.341 37.760 38.000 0.168 0.000 1.082 212 I HN 0.242 nan 8.210 nan 0.000 0.432 213 K N 0.870 121.223 120.400 -0.078 0.000 2.152 213 K HA -0.263 4.041 4.320 -0.026 0.000 0.206 213 K C 2.091 178.575 176.600 -0.194 0.000 1.048 213 K CA 1.954 58.182 56.287 -0.099 0.000 0.933 213 K CB -0.281 32.166 32.500 -0.088 0.000 0.721 213 K HN 0.706 nan 8.250 nan 0.000 0.447 214 Q N -1.022 118.545 119.800 -0.388 0.000 2.297 214 Q HA -0.127 4.198 4.340 -0.026 0.000 0.204 214 Q C 0.943 176.594 176.000 -0.580 0.000 0.962 214 Q CA 1.182 56.661 55.803 -0.541 0.000 0.879 214 Q CB -0.151 28.134 28.738 -0.754 0.000 0.947 214 Q HN 0.322 nan 8.270 nan 0.000 0.462 215 F N 0.598 120.473 119.950 -0.125 0.000 2.765 215 F HA 0.402 4.913 4.527 -0.027 0.000 0.302 215 F C 1.421 177.167 175.800 -0.090 0.000 1.111 215 F CA 0.170 58.102 58.000 -0.113 0.000 1.359 215 F CB 0.281 39.204 39.000 -0.129 0.000 1.097 215 F HN 0.202 nan 8.300 nan 0.000 0.577 216 G N 1.972 110.780 108.800 0.012 0.000 2.221 216 G HA2 -0.294 3.651 3.960 -0.026 0.000 0.265 216 G HA3 -0.294 3.651 3.960 -0.026 0.000 0.265 216 G C 0.116 175.026 174.900 0.017 0.000 1.041 216 G CA 0.673 45.770 45.100 -0.005 0.000 0.807 216 G HN 0.558 nan 8.290 nan 0.000 0.502 217 I N -4.736 115.864 120.570 0.052 0.000 3.343 217 I HA 0.937 5.092 4.170 -0.026 0.000 0.315 217 I C -0.207 175.950 176.117 0.067 0.000 1.153 217 I CA -2.152 59.175 61.300 0.045 0.000 0.952 217 I CB 1.632 39.655 38.000 0.038 0.000 1.287 217 I HN -0.028 nan 8.210 nan 0.000 0.472 218 R N 0.977 121.519 120.500 0.070 0.000 2.778 218 R HA 0.526 4.850 4.340 -0.026 0.000 0.277 218 R C 0.712 177.102 176.300 0.150 0.000 0.977 218 R CA -0.939 55.224 56.100 0.105 0.000 0.950 218 R CB 1.870 32.202 30.300 0.053 0.000 1.165 218 R HN 0.535 nan 8.270 nan 0.000 0.474 219 I N 2.318 123.033 120.570 0.241 0.000 2.151 219 I HA -0.359 3.796 4.170 -0.026 0.000 0.243 219 I C 2.232 178.475 176.117 0.210 0.000 1.080 219 I CA 1.904 63.370 61.300 0.276 0.000 1.339 219 I CB -0.875 37.417 38.000 0.486 0.000 1.039 219 I HN 0.721 nan 8.210 nan 0.000 0.409 220 K N 0.590 121.104 120.400 0.190 0.000 2.211 220 K HA -0.213 4.092 4.320 -0.026 0.000 0.204 220 K C 1.364 178.036 176.600 0.119 0.000 1.047 220 K CA 1.750 58.124 56.287 0.144 0.000 0.935 220 K CB -0.402 32.162 32.500 0.107 0.000 0.728 220 K HN 0.259 nan 8.250 nan 0.000 0.452 221 D N 1.144 121.607 120.400 0.104 0.000 2.178 221 D HA -0.112 4.512 4.640 -0.026 0.000 0.201 221 D C 1.892 178.267 176.300 0.124 0.000 0.980 221 D CA 0.789 54.847 54.000 0.096 0.000 0.842 221 D CB -0.063 40.776 40.800 0.064 0.000 0.948 221 D HN 0.126 nan 8.370 nan 0.000 0.472 222 L N 0.833 122.127 121.223 0.120 0.000 2.046 222 L HA -0.101 4.224 4.340 -0.026 0.000 0.208 222 L C 2.415 179.400 176.870 0.190 0.000 1.077 222 L CA 1.278 56.205 54.840 0.145 0.000 0.747 222 L CB -0.973 41.153 42.059 0.112 0.000 0.896 222 L HN -0.007 nan 8.230 nan 0.000 0.432 223 R N -0.998 119.602 120.500 0.166 0.000 2.073 223 R HA -0.153 4.172 4.340 -0.026 0.000 0.234 223 R C 2.125 178.450 176.300 0.042 0.000 1.134 223 R CA 1.963 58.142 56.100 0.131 0.000 0.952 223 R CB -0.188 30.204 30.300 0.154 0.000 0.850 223 R HN 0.310 nan 8.270 nan 0.000 0.433 224 T N 0.136 114.748 114.554 0.096 0.000 2.720 224 T HA -0.220 4.115 4.350 -0.026 0.000 0.268 224 T C 1.367 176.141 174.700 0.125 0.000 1.037 224 T CA 1.654 63.810 62.100 0.094 0.000 1.144 224 T CB -0.491 68.443 68.868 0.110 0.000 0.864 224 T HN 0.378 nan 8.240 nan 0.000 0.444 225 Y N 1.924 122.255 120.300 0.051 0.000 2.145 225 Y HA -0.020 4.514 4.550 -0.026 0.000 0.286 225 Y C 2.574 178.474 175.900 -0.001 0.000 1.145 225 Y CA 1.258 59.430 58.100 0.120 0.000 1.148 225 Y CB -0.940 37.565 38.460 0.074 0.000 0.981 225 Y HN 0.177 nan 8.280 nan 0.000 0.507 226 G N -0.490 108.117 108.800 -0.322 0.000 2.469 226 G HA2 -0.262 3.683 3.960 -0.026 0.000 0.220 226 G HA3 -0.262 3.683 3.960 -0.026 0.000 0.220 226 G C 1.690 176.048 174.900 -0.903 0.000 1.136 226 G CA 1.518 45.904 45.100 -1.189 0.000 0.759 226 G HN 0.387 nan 8.290 nan 0.000 0.562 227 V N 1.210 120.836 119.914 -0.480 0.000 2.358 227 V HA -0.172 3.932 4.120 -0.026 0.000 0.246 227 V C 2.577 178.648 176.094 -0.038 0.000 1.047 227 V CA 1.732 63.932 62.300 -0.165 0.000 1.035 227 V CB -0.396 31.424 31.823 -0.004 0.000 0.658 227 V HN 0.388 nan 8.190 nan 0.000 0.452 228 N N -0.747 117.909 118.700 -0.075 0.000 2.171 228 N HA -0.175 4.550 4.740 -0.026 0.000 0.184 228 N C 1.891 177.443 175.510 0.069 0.000 1.021 228 N CA 1.682 54.693 53.050 -0.066 0.000 0.854 228 N CB -0.209 38.136 38.487 -0.236 0.000 0.994 228 N HN 0.637 nan 8.380 nan 0.000 0.426 229 Y N 2.294 122.509 120.300 -0.142 0.000 2.145 229 Y HA -0.186 4.348 4.550 -0.026 0.000 0.286 229 Y C 2.441 178.443 175.900 0.169 0.000 1.145 229 Y CA 1.742 59.837 58.100 -0.008 0.000 1.148 229 Y CB -0.512 37.769 38.460 -0.299 0.000 0.981 229 Y HN -0.052 nan 8.280 nan 0.000 0.507 230 T N 1.046 115.776 114.554 0.292 0.000 2.684 230 T HA -0.262 4.073 4.350 -0.026 0.000 0.267 230 T C 1.540 176.402 174.700 0.270 0.000 1.036 230 T CA 1.673 63.951 62.100 0.297 0.000 1.148 230 T CB -0.914 68.128 68.868 0.289 0.000 0.863 230 T HN 0.480 nan 8.240 nan 0.000 0.436 231 F N 1.774 121.798 119.950 0.123 0.000 2.087 231 F HA -0.151 4.362 4.527 -0.024 0.000 0.299 231 F C 1.938 177.872 175.800 0.224 0.000 1.100 231 F CA 1.332 59.417 58.000 0.141 0.000 1.226 231 F CB -0.478 38.555 39.000 0.056 0.000 0.983 231 F HN 0.062 nan 8.300 nan 0.000 0.479 232 L N -1.351 120.040 121.223 0.279 0.000 2.056 232 L HA -0.237 4.087 4.340 -0.026 0.000 0.207 232 L C 2.343 179.496 176.870 0.473 0.000 1.078 232 L CA 1.498 56.577 54.840 0.398 0.000 0.749 232 L CB -1.010 41.265 42.059 0.359 0.000 0.901 232 L HN 0.229 nan 8.230 nan 0.000 0.433 233 Y N 1.262 121.571 120.300 0.014 0.000 2.145 233 Y HA -0.250 4.285 4.550 -0.026 0.000 0.286 233 Y C 2.576 178.465 175.900 -0.018 0.000 1.145 233 Y CA 1.663 59.552 58.100 -0.351 0.000 1.148 233 Y CB -0.202 37.923 38.460 -0.558 0.000 0.981 233 Y HN 0.213 nan 8.280 nan 0.000 0.507 234 N N -0.336 118.374 118.700 0.017 0.000 2.142 234 N HA -0.213 4.512 4.740 -0.026 0.000 0.186 234 N C 1.863 177.291 175.510 -0.136 0.000 1.023 234 N CA 1.521 54.534 53.050 -0.062 0.000 0.852 234 N CB -0.941 37.558 38.487 0.020 0.000 0.998 234 N HN 0.425 nan 8.380 nan 0.000 0.424 235 F N 0.348 120.126 119.950 -0.286 0.000 2.102 235 F HA -0.184 4.328 4.527 -0.025 0.000 0.298 235 F C 2.378 178.063 175.800 -0.191 0.000 1.105 235 F CA 1.384 59.204 58.000 -0.300 0.000 1.239 235 F CB -0.390 38.383 39.000 -0.378 0.000 0.991 235 F HN 0.099 nan 8.300 nan 0.000 0.474 236 W N 1.372 122.621 121.300 -0.085 0.000 2.333 236 W HA -0.236 4.409 4.660 -0.026 0.000 0.316 236 W C 2.442 178.734 176.519 -0.377 0.000 1.215 236 W CA 3.033 60.214 57.345 -0.273 0.000 1.278 236 W CB -0.907 28.538 29.460 -0.024 0.000 1.154 236 W HN -0.060 nan 8.180 nan 0.000 0.486 237 T N 1.496 115.794 114.554 -0.428 0.000 2.684 237 T HA -0.280 4.055 4.350 -0.026 0.000 0.267 237 T C 1.504 175.904 174.700 -0.500 0.000 1.036 237 T CA 1.788 63.536 62.100 -0.588 0.000 1.148 237 T CB -0.688 67.915 68.868 -0.441 0.000 0.863 237 T HN 0.191 nan 8.240 nan 0.000 0.436 238 N N 1.051 119.498 118.700 -0.422 0.000 2.025 238 N HA -0.087 4.637 4.740 -0.026 0.000 0.194 238 N C 2.073 177.307 175.510 -0.460 0.000 1.044 238 N CA 1.006 53.819 53.050 -0.394 0.000 0.851 238 N CB -0.982 37.276 38.487 -0.381 0.000 1.036 238 N HN 0.213 nan 8.380 nan 0.000 0.422 239 V N 1.242 120.795 119.914 -0.602 0.000 2.380 239 V HA -0.229 3.876 4.120 -0.026 0.000 0.251 239 V C 2.267 178.074 176.094 -0.479 0.000 1.063 239 V CA 1.597 63.569 62.300 -0.548 0.000 1.055 239 V CB -0.436 31.027 31.823 -0.601 0.000 0.657 239 V HN 0.269 nan 8.190 nan 0.000 0.455 240 K N -0.266 119.772 120.400 -0.603 0.000 2.288 240 K HA -0.051 4.254 4.320 -0.026 0.000 0.201 240 K C 1.951 178.310 176.600 -0.401 0.000 1.048 240 K CA 1.310 57.247 56.287 -0.584 0.000 0.956 240 K CB 0.035 31.985 32.500 -0.917 0.000 0.746 240 K HN 0.559 nan 8.250 nan 0.000 0.461 241 S N -0.811 114.680 115.700 -0.349 0.000 2.670 241 S HA 0.284 4.738 4.470 -0.026 0.000 0.241 241 S C 0.416 174.900 174.600 -0.194 0.000 1.077 241 S CA -0.431 57.620 58.200 -0.248 0.000 0.899 241 S CB 0.571 63.636 63.200 -0.225 0.000 0.835 241 S HN 0.034 nan 8.310 nan 0.000 0.481 242 I N 3.008 123.455 120.570 -0.206 0.000 2.416 242 I HA 0.144 4.299 4.170 -0.026 0.000 0.288 242 I C 0.122 176.157 176.117 -0.138 0.000 1.051 242 I CA -0.248 60.956 61.300 -0.160 0.000 1.375 242 I CB 0.931 38.832 38.000 -0.165 0.000 1.407 242 I HN 0.056 nan 8.210 nan 0.000 0.516 243 S N 8.078 123.715 115.700 -0.106 0.000 2.711 243 S HA -0.098 4.357 4.470 -0.026 0.000 0.320 243 S C -1.092 173.456 174.600 -0.087 0.000 1.240 243 S CA -0.692 57.456 58.200 -0.087 0.000 1.034 243 S CB -0.009 63.151 63.200 -0.068 0.000 0.741 243 S HN 0.573 nan 8.310 nan 0.000 0.496 244 P HA -0.222 nan 4.420 nan 0.000 0.232 244 P C -0.154 177.089 177.300 -0.096 0.000 0.768 244 P CA 1.600 64.652 63.100 -0.080 0.000 1.075 244 P CB 0.015 31.679 31.700 -0.061 0.000 0.715 245 L N -4.369 116.802 121.223 -0.086 0.000 3.733 245 L HA 0.193 4.518 4.340 -0.026 0.000 0.246 245 L C -2.543 174.285 176.870 -0.071 0.000 1.003 245 L CA -1.536 53.245 54.840 -0.099 0.000 1.051 245 L CB 1.530 43.522 42.059 -0.112 0.000 1.704 245 L HN -0.072 nan 8.230 nan 0.000 0.456 246 P HA 0.341 nan 4.420 nan 0.000 0.279 246 P C -0.633 176.652 177.300 -0.024 0.000 1.282 246 P CA -0.547 62.528 63.100 -0.042 0.000 0.788 246 P CB 0.515 32.191 31.700 -0.039 0.000 1.139 247 S N -0.126 115.572 115.700 -0.003 0.000 2.560 247 S HA 0.091 4.546 4.470 -0.026 0.000 0.284 247 S C -1.528 173.097 174.600 0.042 0.000 1.327 247 S CA -0.665 57.546 58.200 0.019 0.000 1.055 247 S CB -0.250 62.964 63.200 0.023 0.000 0.868 247 S HN 0.299 nan 8.310 nan 0.000 0.506 248 P HA -0.202 nan 4.420 nan 0.000 0.217 248 P C 1.349 178.729 177.300 0.135 0.000 1.151 248 P CA 1.432 64.612 63.100 0.132 0.000 0.849 248 P CB 0.021 31.807 31.700 0.142 0.000 0.787 249 K N 0.898 121.352 120.400 0.091 0.000 2.044 249 K HA -0.169 4.135 4.320 -0.026 0.000 0.210 249 K C 2.051 178.699 176.600 0.081 0.000 1.049 249 K CA 1.906 58.240 56.287 0.078 0.000 0.927 249 K CB -0.506 32.025 32.500 0.052 0.000 0.713 249 K HN -0.012 nan 8.250 nan 0.000 0.443 250 K N -0.498 119.939 120.400 0.062 0.000 2.305 250 K HA 0.000 4.305 4.320 -0.026 0.000 0.199 250 K C 1.813 178.446 176.600 0.056 0.000 1.047 250 K CA 0.553 56.871 56.287 0.050 0.000 0.976 250 K CB -0.011 32.505 32.500 0.025 0.000 0.765 250 K HN 0.058 nan 8.250 nan 0.000 0.474 251 L N 1.341 122.602 121.223 0.064 0.000 2.072 251 L HA -0.057 4.268 4.340 -0.026 0.000 0.205 251 L C 1.738 178.706 176.870 0.164 0.000 1.079 251 L CA 1.464 56.327 54.840 0.040 0.000 0.752 251 L CB -0.138 41.909 42.059 -0.019 0.000 0.906 251 L HN 0.100 nan 8.230 nan 0.000 0.436 252 I N -0.661 120.078 120.570 0.282 0.000 2.226 252 I HA -0.293 3.861 4.170 -0.026 0.000 0.245 252 I C 2.552 178.845 176.117 0.295 0.000 1.100 252 I CA 1.169 62.704 61.300 0.392 0.000 1.374 252 I CB -0.654 37.533 38.000 0.312 0.000 1.057 252 I HN 0.300 nan 8.210 nan 0.000 0.413 253 A N 0.626 123.552 122.820 0.176 0.000 1.902 253 A HA -0.197 4.107 4.320 -0.026 0.000 0.217 253 A C 2.301 179.961 177.584 0.127 0.000 1.181 253 A CA 1.510 53.626 52.037 0.131 0.000 0.623 253 A CB -0.777 18.274 19.000 0.085 0.000 0.818 253 A HN 0.378 nan 8.150 nan 0.000 0.443 254 L N -0.559 120.724 121.223 0.101 0.000 2.027 254 L HA -0.119 4.206 4.340 -0.026 0.000 0.206 254 L C 2.683 179.610 176.870 0.095 0.000 1.074 254 L CA 2.386 57.268 54.840 0.070 0.000 0.745 254 L CB -0.535 41.534 42.059 0.017 0.000 0.898 254 L HN 0.393 nan 8.230 nan 0.000 0.433 255 T N -0.097 114.527 114.554 0.117 0.000 2.720 255 T HA -0.197 4.138 4.350 -0.026 0.000 0.268 255 T C 1.912 176.779 174.700 0.278 0.000 1.037 255 T CA 1.948 64.114 62.100 0.110 0.000 1.144 255 T CB -0.354 68.485 68.868 -0.048 0.000 0.864 255 T HN 0.266 nan 8.240 nan 0.000 0.444 256 I N 0.520 121.314 120.570 0.373 0.000 2.179 256 I HA -0.179 3.976 4.170 -0.026 0.000 0.242 256 I C 2.685 178.932 176.117 0.218 0.000 1.088 256 I CA 1.307 62.803 61.300 0.327 0.000 1.357 256 I CB -0.314 37.818 38.000 0.221 0.000 1.051 256 I HN 0.192 nan 8.210 nan 0.000 0.409 257 K N 0.575 121.072 120.400 0.162 0.000 2.034 257 K HA -0.282 4.023 4.320 -0.026 0.000 0.214 257 K C 2.186 178.871 176.600 0.141 0.000 1.051 257 K CA 1.938 58.302 56.287 0.129 0.000 0.931 257 K CB -0.146 32.410 32.500 0.093 0.000 0.715 257 K HN 0.378 nan 8.250 nan 0.000 0.446 258 Q N -0.691 119.191 119.800 0.137 0.000 2.084 258 Q HA -0.128 4.197 4.340 -0.026 0.000 0.202 258 Q C 2.046 178.154 176.000 0.180 0.000 0.978 258 Q CA 1.925 57.808 55.803 0.134 0.000 0.844 258 Q CB -0.046 28.755 28.738 0.106 0.000 0.898 258 Q HN 0.315 nan 8.270 nan 0.000 0.426 259 T N 0.690 115.377 114.554 0.221 0.000 2.812 259 T HA -0.078 4.257 4.350 -0.026 0.000 0.264 259 T C 1.933 176.794 174.700 0.268 0.000 1.042 259 T CA 1.050 63.308 62.100 0.263 0.000 1.140 259 T CB -0.252 68.813 68.868 0.329 0.000 0.870 259 T HN 0.381 nan 8.240 nan 0.000 0.445 260 A N 1.606 124.587 122.820 0.269 0.000 1.902 260 A HA -0.150 4.155 4.320 -0.026 0.000 0.217 260 A C 2.195 179.935 177.584 0.260 0.000 1.181 260 A CA 2.059 54.293 52.037 0.329 0.000 0.623 260 A CB -0.652 18.509 19.000 0.268 0.000 0.818 260 A HN 0.617 nan 8.150 nan 0.000 0.443 261 E N -0.178 120.138 120.200 0.194 0.000 2.051 261 E HA -0.139 4.195 4.350 -0.026 0.000 0.192 261 E C 1.788 178.492 176.600 0.173 0.000 0.991 261 E CA 1.616 58.107 56.400 0.152 0.000 0.799 261 E CB -0.285 29.485 29.700 0.116 0.000 0.748 261 E HN 0.242 nan 8.360 nan 0.000 0.449 262 V N 0.404 120.444 119.914 0.210 0.000 2.252 262 V HA -0.284 3.820 4.120 -0.026 0.000 0.249 262 V C 2.426 178.713 176.094 0.323 0.000 1.056 262 V CA 1.796 64.257 62.300 0.268 0.000 1.022 262 V CB -0.437 31.563 31.823 0.296 0.000 0.641 262 V HN 0.269 nan 8.190 nan 0.000 0.445 263 V N -0.143 119.931 119.914 0.267 0.000 2.427 263 V HA 0.135 4.240 4.120 -0.026 0.000 0.248 263 V C 1.609 177.799 176.094 0.160 0.000 1.051 263 V CA 1.537 63.959 62.300 0.204 0.000 1.048 263 V CB -0.854 30.941 31.823 -0.046 0.000 0.666 263 V HN 0.870 nan 8.190 nan 0.000 0.456 264 G N 0.849 109.734 108.800 0.141 0.000 2.392 264 G HA2 -0.160 3.785 3.960 -0.026 0.000 0.215 264 G HA3 -0.160 3.785 3.960 -0.026 0.000 0.215 264 G C -0.008 175.019 174.900 0.213 0.000 1.097 264 G CA 0.086 45.304 45.100 0.196 0.000 0.840 264 G HN 0.967 nan 8.290 nan 0.000 0.492 265 H N -2.870 116.299 119.070 0.166 0.000 2.966 265 H HA 0.779 5.320 4.556 -0.026 0.000 0.330 265 H C 0.369 175.750 175.328 0.088 0.000 1.292 265 H CA -0.565 55.556 56.048 0.121 0.000 1.127 265 H CB 0.978 30.817 29.762 0.128 0.000 1.863 265 H HN 0.478 nan 8.280 nan 0.000 0.543 266 T N -1.212 113.432 114.554 0.149 0.000 2.918 266 T HA 0.087 4.422 4.350 -0.026 0.000 0.302 266 T C -1.810 172.891 174.700 0.002 0.000 1.045 266 T CA -1.297 60.840 62.100 0.062 0.000 1.114 266 T CB 1.069 69.950 68.868 0.021 0.000 0.965 266 T HN 0.367 nan 8.240 nan 0.000 0.540 267 P HA -0.213 nan 4.420 nan 0.000 0.216 267 P C 1.999 179.281 177.300 -0.030 0.000 1.154 267 P CA 1.662 64.780 63.100 0.029 0.000 0.865 267 P CB -0.148 31.584 31.700 0.052 0.000 0.789 268 S N -1.065 114.616 115.700 -0.030 0.000 2.370 268 S HA -0.186 4.268 4.470 -0.026 0.000 0.226 268 S C 1.922 176.467 174.600 -0.092 0.000 1.033 268 S CA 1.403 59.577 58.200 -0.043 0.000 1.011 268 S CB -1.224 61.963 63.200 -0.021 0.000 0.852 268 S HN -0.000 nan 8.310 nan 0.000 0.457 269 I N 1.003 121.486 120.570 -0.146 0.000 2.252 269 I HA -0.096 4.059 4.170 -0.026 0.000 0.245 269 I C 2.899 178.822 176.117 -0.324 0.000 1.102 269 I CA 1.138 62.307 61.300 -0.218 0.000 1.385 269 I CB -0.588 37.270 38.000 -0.237 0.000 1.064 269 I HN 0.359 nan 8.210 nan 0.000 0.414 270 S N 0.769 116.202 115.700 -0.445 0.000 2.359 270 S HA -0.301 4.154 4.470 -0.026 0.000 0.223 270 S C 2.168 176.679 174.600 -0.149 0.000 1.039 270 S CA 2.015 60.039 58.200 -0.293 0.000 1.042 270 S CB -0.226 62.928 63.200 -0.076 0.000 0.915 270 S HN 0.359 nan 8.310 nan 0.000 0.439 271 K N 0.063 120.387 120.400 -0.126 0.000 2.097 271 K HA -0.034 4.271 4.320 -0.026 0.000 0.206 271 K C 2.472 178.999 176.600 -0.122 0.000 1.049 271 K CA 0.982 57.192 56.287 -0.129 0.000 0.933 271 K CB -0.108 32.338 32.500 -0.090 0.000 0.717 271 K HN 0.185 nan 8.250 nan 0.000 0.442 272 R N -0.335 120.103 120.500 -0.105 0.000 2.128 272 R HA 0.149 4.474 4.340 -0.026 0.000 0.211 272 R C 0.370 176.624 176.300 -0.076 0.000 1.067 272 R CA 0.667 56.718 56.100 -0.080 0.000 1.010 272 R CB 0.425 30.687 30.300 -0.063 0.000 0.922 272 R HN 0.179 nan 8.270 nan 0.000 0.457 276 A N 1.820 124.478 122.820 -0.270 0.000 2.491 276 A HA 0.445 4.750 4.320 -0.026 0.000 0.261 276 A C 1.350 178.800 177.584 -0.223 0.000 1.101 276 A CA 0.698 52.600 52.037 -0.226 0.000 0.772 276 A CB -0.218 18.606 19.000 -0.293 0.000 1.043 276 A HN 1.016 nan 8.150 nan 0.000 0.501 277 T N 0.833 115.292 114.554 -0.158 0.000 2.737 277 T HA -0.199 4.135 4.350 -0.026 0.000 0.269 277 T C 1.620 176.235 174.700 -0.142 0.000 1.040 277 T CA 2.362 64.378 62.100 -0.141 0.000 1.142 277 T CB -0.778 68.029 68.868 -0.101 0.000 0.861 277 T HN 0.566 nan 8.240 nan 0.000 0.456 278 T N 2.178 116.651 114.554 -0.135 0.000 2.737 278 T HA 0.116 4.451 4.350 -0.026 0.000 0.265 278 T C 1.951 176.565 174.700 -0.143 0.000 1.038 278 T CA 1.311 63.346 62.100 -0.108 0.000 1.144 278 T CB -0.479 68.337 68.868 -0.087 0.000 0.866 278 T HN 0.418 nan 8.240 nan 0.000 0.434 279 I N 1.047 121.485 120.570 -0.219 0.000 2.118 279 I HA -0.214 3.941 4.170 -0.026 0.000 0.241 279 I C 2.335 178.302 176.117 -0.250 0.000 1.070 279 I CA 1.444 62.582 61.300 -0.272 0.000 1.327 279 I CB -0.536 37.235 38.000 -0.381 0.000 1.034 279 I HN 0.194 nan 8.210 nan 0.000 0.405 280 L N 0.041 121.106 121.223 -0.262 0.000 2.079 280 L HA -0.232 4.092 4.340 -0.026 0.000 0.210 280 L C 2.555 179.342 176.870 -0.138 0.000 1.081 280 L CA 1.295 56.006 54.840 -0.215 0.000 0.752 280 L CB -0.479 41.455 42.059 -0.209 0.000 0.896 280 L HN 0.258 nan 8.230 nan 0.000 0.433 281 E N 0.037 120.158 120.200 -0.132 0.000 2.076 281 E HA -0.193 4.142 4.350 -0.026 0.000 0.190 281 E C 2.189 178.706 176.600 -0.139 0.000 0.979 281 E CA 0.934 57.274 56.400 -0.100 0.000 0.807 281 E CB -0.081 29.575 29.700 -0.073 0.000 0.761 281 E HN 0.263 nan 8.360 nan 0.000 0.454 282 M N -0.432 119.039 119.600 -0.215 0.000 2.117 282 M HA -0.122 4.343 4.480 -0.026 0.000 0.262 282 M C 1.555 177.565 176.300 -0.484 0.000 1.065 282 M CA 1.248 56.296 55.300 -0.420 0.000 1.114 282 M CB 0.058 32.337 32.600 -0.533 0.000 1.361 282 M HN 0.062 nan 8.290 nan 0.000 0.408 283 V N 0.478 120.206 119.914 -0.311 0.000 3.217 283 V HA -0.163 3.942 4.120 -0.026 0.000 0.264 283 V C 1.975 178.097 176.094 0.047 0.000 1.135 283 V CA 1.144 63.347 62.300 -0.161 0.000 1.142 283 V CB -0.590 31.059 31.823 -0.290 0.000 0.754 283 V HN 0.451 nan 8.190 nan 0.000 0.484 284 K N -0.224 120.176 120.400 -0.000 0.000 2.097 284 K HA -0.098 4.207 4.320 -0.026 0.000 0.205 284 K C 1.052 177.695 176.600 0.071 0.000 1.050 284 K CA 0.557 56.874 56.287 0.050 0.000 0.938 284 K CB -0.142 32.365 32.500 0.012 0.000 0.718 284 K HN 0.433 nan 8.250 nan 0.000 0.442 285 D N 1.861 122.287 120.400 0.044 0.000 2.451 285 D HA -0.068 4.557 4.640 -0.026 0.000 0.254 285 D C 0.671 177.063 176.300 0.154 0.000 1.204 285 D CA 0.310 54.356 54.000 0.077 0.000 0.896 285 D CB 0.845 41.670 40.800 0.042 0.000 1.136 285 D HN 0.172 nan 8.370 nan 0.000 0.499 286 K N 3.545 124.013 120.400 0.113 0.000 2.026 286 K HA -0.181 4.123 4.320 -0.026 0.000 0.208 286 K C 1.361 178.027 176.600 0.109 0.000 1.048 286 K CA 0.706 57.057 56.287 0.106 0.000 0.929 286 K CB -0.133 32.406 32.500 0.064 0.000 0.713 286 K HN 0.268 nan 8.250 nan 0.000 0.439 287 N N 0.867 119.628 118.700 0.103 0.000 2.258 287 N HA -0.165 4.560 4.740 -0.026 0.000 0.187 287 N C 1.423 177.006 175.510 0.121 0.000 1.012 287 N CA 0.991 54.095 53.050 0.090 0.000 0.870 287 N CB -0.386 38.149 38.487 0.080 0.000 0.977 287 N HN 0.233 nan 8.380 nan 0.000 0.434 288 F N 0.559 120.528 119.950 0.032 0.000 2.325 288 F HA -0.022 4.490 4.527 -0.024 0.000 0.299 288 F C 1.609 177.455 175.800 0.077 0.000 1.090 288 F CA 0.396 58.425 58.000 0.048 0.000 1.392 288 F CB 0.138 39.162 39.000 0.040 0.000 1.053 288 F HN -0.086 nan 8.300 nan 0.000 0.521 289 L N 0.292 121.576 121.223 0.102 0.000 2.201 289 L HA -0.180 4.144 4.340 -0.026 0.000 0.212 289 L C 1.710 178.514 176.870 -0.110 0.000 1.105 289 L CA 1.440 56.285 54.840 0.009 0.000 0.775 289 L CB -1.081 41.009 42.059 0.053 0.000 0.913 289 L HN 0.044 nan 8.230 nan 0.000 0.440 290 D N -1.120 119.225 120.400 -0.091 0.000 2.097 290 D HA -0.149 4.476 4.640 -0.026 0.000 0.195 290 D C 2.401 178.612 176.300 -0.149 0.000 0.989 290 D CA 1.123 55.063 54.000 -0.099 0.000 0.827 290 D CB -0.332 40.434 40.800 -0.057 0.000 0.966 290 D HN 0.055 nan 8.370 nan 0.000 0.456 291 V N 0.600 120.381 119.914 -0.222 0.000 2.255 291 V HA -0.250 3.854 4.120 -0.026 0.000 0.247 291 V C 2.590 178.516 176.094 -0.280 0.000 1.051 291 V CA 1.302 63.437 62.300 -0.275 0.000 1.018 291 V CB -0.604 30.963 31.823 -0.425 0.000 0.641 291 V HN 0.086 nan 8.190 nan 0.000 0.445 292 V N -0.592 119.073 119.914 -0.415 0.000 2.282 292 V HA -0.315 3.790 4.120 -0.026 0.000 0.249 292 V C 2.633 178.606 176.094 -0.202 0.000 1.057 292 V CA 2.462 64.553 62.300 -0.347 0.000 1.032 292 V CB -0.934 30.652 31.823 -0.395 0.000 0.645 292 V HN 0.584 nan 8.190 nan 0.000 0.447 293 S N -0.624 114.950 115.700 -0.211 0.000 2.387 293 S HA -0.232 4.223 4.470 -0.026 0.000 0.230 293 S C 1.601 176.131 174.600 -0.117 0.000 1.035 293 S CA 1.752 59.833 58.200 -0.199 0.000 1.014 293 S CB -0.237 62.859 63.200 -0.173 0.000 0.836 293 S HN 0.672 nan 8.310 nan 0.000 0.466 294 K N 1.439 121.803 120.400 -0.061 0.000 2.500 294 K HA 0.129 4.433 4.320 -0.026 0.000 0.206 294 K C 0.153 176.789 176.600 0.059 0.000 1.034 294 K CA -0.054 56.227 56.287 -0.010 0.000 1.179 294 K CB 0.728 33.215 32.500 -0.021 0.000 0.884 294 K HN 0.421 nan 8.250 nan 0.000 0.493 295 T N -2.357 112.281 114.554 0.140 0.000 2.908 295 T HA 0.316 4.650 4.350 -0.026 0.000 0.290 295 T C 0.338 175.289 174.700 0.419 0.000 1.034 295 T CA -0.909 61.328 62.100 0.229 0.000 1.010 295 T CB 1.671 70.673 68.868 0.223 0.000 1.068 295 T HN 0.114 nan 8.240 nan 0.000 0.481 296 T N 0.549 115.262 114.554 0.264 0.000 2.868 296 T HA 0.281 4.615 4.350 -0.026 0.000 0.292 296 T C 0.854 175.481 174.700 -0.123 0.000 1.028 296 T CA -0.690 61.541 62.100 0.218 0.000 1.059 296 T CB 0.359 69.295 68.868 0.114 0.000 0.991 296 T HN 0.572 nan 8.240 nan 0.000 0.531 297 F N 1.172 120.591 119.950 -0.884 0.000 2.171 297 F HA -0.007 4.504 4.527 -0.026 0.000 0.300 297 F C 1.808 177.389 175.800 -0.365 0.000 1.090 297 F CA 1.662 58.915 58.000 -1.245 0.000 1.293 297 F CB -0.734 37.420 39.000 -1.410 0.000 1.013 297 F HN 0.665 nan 8.300 nan 0.000 0.486 298 D N 0.498 120.680 120.400 -0.364 0.000 2.116 298 D HA -0.236 4.388 4.640 -0.026 0.000 0.193 298 D C 2.236 178.412 176.300 -0.207 0.000 0.998 298 D CA 1.913 55.751 54.000 -0.270 0.000 0.836 298 D CB -0.390 40.375 40.800 -0.058 0.000 0.951 298 D HN 0.680 nan 8.370 nan 0.000 0.449 299 E N -0.608 119.531 120.200 -0.100 0.000 2.204 299 E HA -0.177 4.158 4.350 -0.026 0.000 0.194 299 E C 1.994 178.590 176.600 -0.007 0.000 0.989 299 E CA 0.433 56.816 56.400 -0.029 0.000 0.824 299 E CB -0.499 29.218 29.700 0.029 0.000 0.756 299 E HN 0.305 nan 8.360 nan 0.000 0.477 300 F N 2.102 121.921 119.950 -0.220 0.000 2.084 300 F HA -0.083 4.429 4.527 -0.025 0.000 0.296 300 F C 2.033 177.702 175.800 -0.219 0.000 1.111 300 F CA 0.868 58.768 58.000 -0.166 0.000 1.224 300 F CB -0.428 38.499 39.000 -0.121 0.000 0.991 300 F HN 0.060 nan 8.300 nan 0.000 0.471 301 L N 0.079 120.906 121.223 -0.660 0.000 2.081 301 L HA -0.218 4.107 4.340 -0.026 0.000 0.212 301 L C 2.415 179.047 176.870 -0.397 0.000 1.080 301 L CA 2.146 56.607 54.840 -0.632 0.000 0.754 301 L CB -1.317 40.383 42.059 -0.598 0.000 0.893 301 L HN 0.172 nan 8.230 nan 0.000 0.433 302 S N -0.577 114.967 115.700 -0.260 0.000 2.355 302 S HA -0.110 4.345 4.470 -0.026 0.000 0.222 302 S C 1.956 176.481 174.600 -0.126 0.000 1.031 302 S CA 1.562 59.663 58.200 -0.165 0.000 0.993 302 S CB -0.364 62.803 63.200 -0.055 0.000 0.859 302 S HN 0.468 nan 8.310 nan 0.000 0.453 303 I N 1.110 121.634 120.570 -0.076 0.000 2.208 303 I HA -0.185 3.970 4.170 -0.026 0.000 0.245 303 I C 2.165 178.282 176.117 -0.001 0.000 1.097 303 I CA 0.954 62.264 61.300 0.017 0.000 1.363 303 I CB -0.402 37.672 38.000 0.124 0.000 1.051 303 I HN 0.144 nan 8.210 nan 0.000 0.413 304 V N 0.058 119.885 119.914 -0.145 0.000 2.307 304 V HA -0.232 3.873 4.120 -0.026 0.000 0.245 304 V C 2.414 178.494 176.094 -0.024 0.000 1.045 304 V CA 1.544 63.765 62.300 -0.131 0.000 1.024 304 V CB -0.387 31.226 31.823 -0.350 0.000 0.651 304 V HN 0.216 nan 8.190 nan 0.000 0.449 305 V N 0.356 120.212 119.914 -0.096 0.000 2.231 305 V HA -0.348 3.756 4.120 -0.026 0.000 0.248 305 V C 2.326 178.376 176.094 -0.072 0.000 1.054 305 V CA 2.520 64.737 62.300 -0.138 0.000 1.015 305 V CB -0.824 30.627 31.823 -0.620 0.000 0.638 305 V HN 0.546 nan 8.190 nan 0.000 0.444 306 D N -1.132 119.229 120.400 -0.064 0.000 2.116 306 D HA -0.226 4.399 4.640 -0.026 0.000 0.193 306 D C 2.076 178.387 176.300 0.017 0.000 0.998 306 D CA 2.049 56.041 54.000 -0.013 0.000 0.836 306 D CB -0.379 40.428 40.800 0.012 0.000 0.951 306 D HN 0.712 nan 8.370 nan 0.000 0.449 307 H N -0.113 118.936 119.070 -0.035 0.000 2.357 307 H HA -0.030 4.511 4.556 -0.025 0.000 0.301 307 H C 1.926 177.226 175.328 -0.047 0.000 1.082 307 H CA 1.420 57.446 56.048 -0.038 0.000 1.342 307 H CB -0.170 29.561 29.762 -0.052 0.000 1.389 307 H HN -0.044 nan 8.280 nan 0.000 0.511 308 V N 0.756 120.637 119.914 -0.054 0.000 2.358 308 V HA -0.226 3.878 4.120 -0.026 0.000 0.246 308 V C 2.493 178.535 176.094 -0.086 0.000 1.047 308 V CA 2.075 64.329 62.300 -0.077 0.000 1.035 308 V CB -0.532 31.322 31.823 0.052 0.000 0.658 308 V HN 0.391 nan 8.190 nan 0.000 0.452 309 K N 0.658 121.027 120.400 -0.052 0.000 2.034 309 K HA -0.232 4.072 4.320 -0.026 0.000 0.214 309 K C 2.204 178.756 176.600 -0.081 0.000 1.051 309 K CA 2.238 58.494 56.287 -0.051 0.000 0.931 309 K CB -0.215 32.259 32.500 -0.042 0.000 0.715 309 K HN 0.650 nan 8.250 nan 0.000 0.446 310 S N -1.038 114.593 115.700 -0.115 0.000 2.503 310 S HA 0.000 4.455 4.470 -0.026 0.000 0.215 310 S C 1.810 176.311 174.600 -0.165 0.000 1.003 310 S CA 0.565 58.698 58.200 -0.113 0.000 0.910 310 S CB 0.590 63.744 63.200 -0.077 0.000 0.790 310 S HN 0.238 nan 8.310 nan 0.000 0.514 311 S N 1.553 117.082 115.700 -0.285 0.000 2.436 311 S HA -0.031 4.423 4.470 -0.026 0.000 0.228 311 S C 1.671 176.171 174.600 -0.167 0.000 1.014 311 S CA 1.208 59.236 58.200 -0.287 0.000 0.950 311 S CB -0.881 62.022 63.200 -0.496 0.000 0.784 311 S HN 0.511 nan 8.310 nan 0.000 0.504 312 T N 1.375 115.846 114.554 -0.138 0.000 3.163 312 T HA 0.043 4.377 4.350 -0.026 0.000 0.260 312 T C -0.055 174.602 174.700 -0.071 0.000 1.156 312 T CA 0.869 62.916 62.100 -0.088 0.000 1.072 312 T CB -0.729 68.100 68.868 -0.066 0.000 0.937 312 T HN 0.586 nan 8.240 nan 0.000 0.528 313 D N -0.396 119.958 120.400 -0.077 0.000 2.983 313 D HA -0.123 4.502 4.640 -0.026 0.000 0.225 313 D C 0.357 176.629 176.300 -0.046 0.000 1.174 313 D CA 1.193 55.158 54.000 -0.058 0.000 0.831 313 D CB -1.027 39.743 40.800 -0.050 0.000 1.104 313 D HN 0.610 nan 8.370 nan 0.000 0.421 314 G N 0.000 108.772 108.800 -0.047 0.000 5.446 314 G HA2 0.000 3.945 3.960 -0.026 0.000 0.244 314 G HA3 0.000 3.945 3.960 -0.026 0.000 0.244 314 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 314 G HN 0.000 nan 8.290 nan 0.000 0.925