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 3bfe_1_D DATA FIRST_RESID 26 DATA SEQUENCE VQQVQKKLAA LEKQSGGRLG VALINTADNS QVXLYRADER FAMCSTSKVM DATA SEQUENCE TAAAVLKQSE THDGILQQKM TIKKADLTNW NPVTEKYVGN TMTLAELSAA DATA SEQUENCE TLQYSDNTAM NKLLAHLGGP GNVTAFARSI GDTTFRLDRK EPELNTAIPG DATA SEQUENCE DERDTTSPLA MAKSLRKLTL GDALAGPQRA QLVDWLKGNT TGGQSIRAGL DATA SEQUENCE PAHWVVGDKT GAGXDYGTTN DIAVIWPXED RAPLVLVTYF TQPQQDAKWR DATA SEQUENCE KDVLAAAAKI VTEGK 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.106 176.094 0.021 0.000 1.182 26 V CA 0.000 62.309 62.300 0.015 0.000 1.235 26 V CB 0.000 31.832 31.823 0.014 0.000 1.184 27 Q N -0.270 119.542 119.800 0.020 0.000 2.353 27 Q HA 0.148 4.487 4.340 -0.000 0.000 0.240 27 Q C 1.650 177.664 176.000 0.024 0.000 0.868 27 Q CA 0.417 56.234 55.803 0.024 0.000 0.944 27 Q CB 0.515 29.265 28.738 0.020 0.000 1.104 27 Q HN 0.707 nan 8.270 nan 0.000 0.531 28 Q N -0.514 119.296 119.800 0.017 0.000 2.398 28 Q HA 0.022 4.362 4.340 -0.000 0.000 0.204 28 Q C 1.849 177.853 176.000 0.007 0.000 0.932 28 Q CA 0.591 56.401 55.803 0.011 0.000 0.916 28 Q CB 0.740 29.483 28.738 0.007 0.000 1.024 28 Q HN 0.194 nan 8.270 nan 0.000 0.504 29 V N 1.048 120.967 119.914 0.009 0.000 2.379 29 V HA -0.207 3.912 4.120 -0.000 0.000 0.245 29 V C 2.250 178.347 176.094 0.005 0.000 1.044 29 V CA 1.419 63.719 62.300 0.001 0.000 1.036 29 V CB -0.300 31.527 31.823 0.007 0.000 0.664 29 V HN 0.303 nan 8.190 nan 0.000 0.453 30 Q N 0.772 120.595 119.800 0.039 0.000 2.084 30 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 30 Q C 2.332 178.372 176.000 0.067 0.000 0.978 30 Q CA 2.019 57.873 55.803 0.085 0.000 0.844 30 Q CB -0.416 28.384 28.738 0.104 0.000 0.898 30 Q HN 0.831 nan 8.270 nan 0.000 0.426 31 K N 0.388 120.813 120.400 0.041 0.000 2.097 31 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 31 K C 1.881 178.483 176.600 0.002 0.000 1.050 31 K CA 1.146 57.451 56.287 0.031 0.000 0.938 31 K CB -0.129 32.385 32.500 0.023 0.000 0.718 31 K HN -0.019 nan 8.250 nan 0.000 0.442 32 K N 0.883 121.271 120.400 -0.020 0.000 2.097 32 K HA 0.023 4.343 4.320 -0.000 0.000 0.205 32 K C 2.209 178.751 176.600 -0.098 0.000 1.050 32 K CA 1.146 57.404 56.287 -0.048 0.000 0.938 32 K CB -0.117 32.355 32.500 -0.047 0.000 0.718 32 K HN 0.129 nan 8.250 nan 0.000 0.442 33 L N 0.397 121.528 121.223 -0.153 0.000 2.027 33 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 33 L C 2.601 179.253 176.870 -0.364 0.000 1.074 33 L CA 1.058 55.689 54.840 -0.347 0.000 0.745 33 L CB -0.645 41.080 42.059 -0.556 0.000 0.898 33 L HN 0.195 nan 8.230 nan 0.000 0.433 34 A N 0.243 122.975 122.820 -0.147 0.000 1.908 34 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 34 A C 2.509 180.112 177.584 0.031 0.000 1.181 34 A CA 1.989 54.067 52.037 0.068 0.000 0.627 34 A CB -0.662 18.437 19.000 0.164 0.000 0.818 34 A HN 0.429 nan 8.150 nan 0.000 0.445 35 A N -0.669 122.147 122.820 -0.007 0.000 1.897 35 A HA 0.059 4.379 4.320 -0.000 0.000 0.215 35 A C 2.115 179.689 177.584 -0.018 0.000 1.181 35 A CA 1.590 53.625 52.037 -0.002 0.000 0.620 35 A CB -0.613 18.381 19.000 -0.009 0.000 0.821 35 A HN 0.738 nan 8.150 nan 0.000 0.443 36 L N 0.384 121.570 121.223 -0.062 0.000 2.012 36 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 36 L C 2.268 179.115 176.870 -0.038 0.000 1.073 36 L CA 2.844 57.639 54.840 -0.076 0.000 0.748 36 L CB -0.744 41.236 42.059 -0.132 0.000 0.891 36 L HN 0.614 nan 8.230 nan 0.000 0.431 37 E N -0.556 119.631 120.200 -0.021 0.000 2.110 37 E HA -0.317 4.033 4.350 -0.000 0.000 0.193 37 E C 2.264 178.942 176.600 0.130 0.000 0.988 37 E CA 1.479 57.942 56.400 0.105 0.000 0.804 37 E CB -0.104 29.704 29.700 0.181 0.000 0.745 37 E HN 0.553 nan 8.360 nan 0.000 0.458 38 K N 0.273 120.728 120.400 0.090 0.000 2.002 38 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 38 K C 2.281 178.923 176.600 0.070 0.000 1.048 38 K CA 1.917 58.253 56.287 0.083 0.000 0.930 38 K CB 0.019 32.556 32.500 0.062 0.000 0.714 38 K HN 0.136 nan 8.250 nan 0.000 0.438 39 Q N -0.193 119.635 119.800 0.046 0.000 2.170 39 Q HA -0.128 4.212 4.340 -0.000 0.000 0.203 39 Q C 2.113 178.145 176.000 0.053 0.000 0.976 39 Q CA 1.694 57.518 55.803 0.035 0.000 0.858 39 Q CB 0.035 28.778 28.738 0.008 0.000 0.907 39 Q HN 0.453 nan 8.270 nan 0.000 0.433 40 S N -0.941 114.804 115.700 0.076 0.000 2.406 40 S HA 0.029 4.499 4.470 -0.000 0.000 0.228 40 S C 1.591 176.324 174.600 0.221 0.000 1.020 40 S CA 0.639 58.918 58.200 0.131 0.000 0.965 40 S CB -0.061 63.204 63.200 0.108 0.000 0.798 40 S HN 0.509 nan 8.310 nan 0.000 0.488 41 G N 0.385 109.300 108.800 0.192 0.000 2.147 41 G HA2 0.044 4.004 3.960 -0.000 0.000 0.244 41 G HA3 0.044 4.004 3.960 -0.000 0.000 0.244 41 G C 0.325 175.323 174.900 0.163 0.000 1.005 41 G CA 0.193 45.386 45.100 0.154 0.000 0.713 41 G HN 1.176 nan 8.290 nan 0.000 0.515 42 G N -1.280 107.670 108.800 0.250 0.000 3.243 42 G HA2 0.744 4.704 3.960 -0.000 0.000 0.248 42 G HA3 0.744 4.704 3.960 -0.000 0.000 0.248 42 G C -0.552 174.427 174.900 0.132 0.000 1.267 42 G CA -0.362 44.770 45.100 0.055 0.000 0.906 42 G HN 0.604 nan 8.290 nan 0.000 0.592 43 R N -0.326 120.184 120.500 0.016 0.000 2.409 43 R HA 0.568 4.908 4.340 -0.000 0.000 0.313 43 R C -1.557 175.030 176.300 0.478 0.000 0.953 43 R CA -0.597 55.640 56.100 0.229 0.000 0.849 43 R CB 1.303 31.674 30.300 0.118 0.000 1.171 43 R HN 0.367 nan 8.270 nan 0.000 0.458 44 L N 3.269 124.836 121.223 0.573 0.000 2.322 44 L HA 0.706 5.046 4.340 -0.000 0.000 0.279 44 L C -0.508 176.676 176.870 0.524 0.000 1.036 44 L CA 0.030 55.197 54.840 0.544 0.000 0.807 44 L CB 1.980 44.248 42.059 0.348 0.000 1.226 44 L HN 0.738 nan 8.230 nan 0.000 0.433 45 G N 4.381 113.280 108.800 0.164 0.000 2.644 45 G HA2 0.616 4.576 3.960 -0.000 0.000 0.300 45 G HA3 0.616 4.576 3.960 -0.000 0.000 0.300 45 G C -1.870 173.009 174.900 -0.036 0.000 1.395 45 G CA -0.346 44.759 45.100 0.009 0.000 0.964 45 G HN 0.522 nan 8.290 nan 0.000 0.511 46 V N 0.941 120.913 119.914 0.098 0.000 2.709 46 V HA 0.863 4.983 4.120 -0.000 0.000 0.308 46 V C -0.088 176.017 176.094 0.017 0.000 1.062 46 V CA -0.787 61.520 62.300 0.011 0.000 0.901 46 V CB 1.740 33.579 31.823 0.027 0.000 1.003 46 V HN 1.212 nan 8.190 nan 0.000 0.425 47 A N 4.651 127.437 122.820 -0.057 0.000 2.402 47 A HA 0.873 5.193 4.320 -0.000 0.000 0.291 47 A C -1.559 175.988 177.584 -0.062 0.000 1.051 47 A CA -0.416 51.596 52.037 -0.042 0.000 0.716 47 A CB 1.439 20.407 19.000 -0.053 0.000 1.223 47 A HN 0.933 nan 8.150 nan 0.000 0.425 48 L N 3.514 124.713 121.223 -0.039 0.000 2.356 48 L HA 0.763 5.102 4.340 -0.000 0.000 0.277 48 L C -1.304 175.538 176.870 -0.047 0.000 0.996 48 L CA -0.290 54.520 54.840 -0.050 0.000 0.822 48 L CB 1.235 43.273 42.059 -0.035 0.000 1.256 48 L HN 0.602 nan 8.230 nan 0.000 0.413 49 I N 4.719 125.250 120.570 -0.066 0.000 2.355 49 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 49 I C -0.425 175.644 176.117 -0.080 0.000 0.999 49 I CA -0.566 60.696 61.300 -0.064 0.000 1.163 49 I CB 1.509 39.468 38.000 -0.067 0.000 1.316 49 I HN 0.575 nan 8.210 nan 0.000 0.454 50 N N 4.722 123.383 118.700 -0.065 0.000 2.558 50 N HA 0.064 4.804 4.740 -0.000 0.000 0.233 50 N C 1.078 176.547 175.510 -0.069 0.000 1.038 50 N CA -0.233 52.773 53.050 -0.072 0.000 0.934 50 N CB 1.053 39.509 38.487 -0.051 0.000 1.175 50 N HN 0.698 nan 8.380 nan 0.000 0.512 51 T N 0.229 114.730 114.554 -0.089 0.000 3.139 51 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 51 T C 1.602 176.269 174.700 -0.055 0.000 1.164 51 T CA 0.803 62.860 62.100 -0.072 0.000 1.075 51 T CB -0.045 68.772 68.868 -0.085 0.000 0.904 51 T HN 0.353 nan 8.240 nan 0.000 0.540 52 A N 2.861 125.647 122.820 -0.056 0.000 1.873 52 A HA -0.015 4.304 4.320 -0.000 0.000 0.215 52 A C 1.985 179.551 177.584 -0.030 0.000 1.186 52 A CA 1.528 53.540 52.037 -0.042 0.000 0.616 52 A CB -0.296 18.678 19.000 -0.043 0.000 0.823 52 A HN 0.738 nan 8.150 nan 0.000 0.442 53 D N -3.775 116.608 120.400 -0.029 0.000 2.562 53 D HA 0.086 4.726 4.640 -0.000 0.000 0.246 53 D C 0.120 176.407 176.300 -0.021 0.000 1.347 53 D CA 0.129 54.116 54.000 -0.021 0.000 0.800 53 D CB -1.551 39.239 40.800 -0.016 0.000 1.111 53 D HN 0.502 nan 8.370 nan 0.000 0.508 54 N N -0.010 118.673 118.700 -0.028 0.000 2.828 54 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 54 N C -0.435 175.061 175.510 -0.022 0.000 1.044 54 N CA 0.726 53.759 53.050 -0.027 0.000 0.851 54 N CB -0.988 37.486 38.487 -0.021 0.000 1.136 54 N HN 0.483 nan 8.380 nan 0.000 0.572 55 S N 0.035 115.722 115.700 -0.021 0.000 2.593 55 S HA 0.414 4.884 4.470 -0.000 0.000 0.269 55 S C -0.012 174.578 174.600 -0.017 0.000 1.334 55 S CA -0.269 57.922 58.200 -0.015 0.000 1.015 55 S CB 1.813 65.006 63.200 -0.011 0.000 0.912 55 S HN 0.228 nan 8.310 nan 0.000 0.541 56 Q N 0.061 119.855 119.800 -0.009 0.000 2.451 56 Q HA 0.771 5.110 4.340 -0.000 0.000 0.281 56 Q C -1.174 174.829 176.000 0.004 0.000 1.099 56 Q CA -1.107 54.692 55.803 -0.008 0.000 0.806 56 Q CB 2.171 30.905 28.738 -0.006 0.000 1.419 56 Q HN 0.553 nan 8.270 nan 0.000 0.427 60 Y N 2.617 122.937 120.300 0.033 0.000 2.301 60 Y HA 0.425 4.974 4.550 -0.000 0.000 0.325 60 Y C 0.344 176.305 175.900 0.101 0.000 1.103 60 Y CA -0.572 57.563 58.100 0.057 0.000 1.182 60 Y CB 1.214 39.704 38.460 0.049 0.000 1.139 60 Y HN 0.624 nan 8.280 nan 0.000 0.443 61 R N 2.787 123.184 120.500 -0.172 0.000 3.516 61 R HA -0.273 4.067 4.340 -0.000 0.000 0.271 61 R C 1.023 177.418 176.300 0.158 0.000 1.098 61 R CA 0.704 56.801 56.100 -0.004 0.000 0.732 61 R CB -1.453 28.916 30.300 0.114 0.000 1.152 61 R HN 0.693 nan 8.270 nan 0.000 0.455 62 A N 0.223 123.102 122.820 0.099 0.000 2.125 62 A HA -0.154 4.165 4.320 -0.000 0.000 0.219 62 A C 1.376 179.033 177.584 0.121 0.000 1.156 62 A CA 1.482 53.584 52.037 0.108 0.000 0.671 62 A CB 0.035 19.072 19.000 0.062 0.000 0.794 62 A HN 0.364 nan 8.150 nan 0.000 0.459 63 D N -0.385 120.076 120.400 0.101 0.000 2.398 63 D HA 0.087 4.726 4.640 -0.000 0.000 0.210 63 D C -0.053 176.302 176.300 0.091 0.000 1.094 63 D CA 0.029 54.080 54.000 0.085 0.000 0.839 63 D CB 0.266 41.090 40.800 0.040 0.000 0.963 63 D HN 0.583 nan 8.370 nan 0.000 0.506 64 E N 1.191 121.470 120.200 0.131 0.000 2.331 64 E HA 0.274 4.623 4.350 -0.000 0.000 0.272 64 E C 0.204 176.842 176.600 0.063 0.000 1.036 64 E CA -0.336 56.081 56.400 0.028 0.000 0.864 64 E CB 1.631 31.286 29.700 -0.075 0.000 1.035 64 E HN -0.113 nan 8.360 nan 0.000 0.408 65 R N 1.799 122.238 120.500 -0.102 0.000 2.441 65 R HA 0.375 4.715 4.340 -0.000 0.000 0.284 65 R C -0.788 175.355 176.300 -0.261 0.000 1.070 65 R CA 0.055 56.127 56.100 -0.046 0.000 1.047 65 R CB 0.497 30.752 30.300 -0.075 0.000 1.016 65 R HN 0.334 nan 8.270 nan 0.000 0.477 66 F N -0.123 119.787 119.950 -0.067 0.000 2.601 66 F HA 0.376 4.903 4.527 -0.000 0.000 0.309 66 F C -0.007 175.635 175.800 -0.264 0.000 1.089 66 F CA -1.089 56.810 58.000 -0.168 0.000 0.940 66 F CB 1.647 40.511 39.000 -0.226 0.000 1.273 66 F HN 0.502 nan 8.300 nan 0.000 0.450 67 A N 3.726 126.512 122.820 -0.056 0.000 2.491 67 A HA 0.273 4.592 4.320 -0.000 0.000 0.261 67 A C 0.983 178.442 177.584 -0.208 0.000 1.101 67 A CA -0.122 51.849 52.037 -0.109 0.000 0.772 67 A CB 0.086 19.050 19.000 -0.061 0.000 1.043 67 A HN 0.968 nan 8.150 nan 0.000 0.501 68 M N 1.542 121.018 119.600 -0.207 0.000 2.229 68 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 68 M C 1.287 177.521 176.300 -0.109 0.000 1.063 68 M CA 0.976 56.150 55.300 -0.211 0.000 1.114 68 M CB -0.921 31.637 32.600 -0.070 0.000 1.387 68 M HN 0.894 nan 8.290 nan 0.000 0.420 69 C N -1.255 118.004 119.300 -0.069 0.000 0.168 69 C HA -0.274 4.186 4.460 -0.000 0.000 0.017 69 C C 2.166 177.153 174.990 -0.005 0.000 0.171 69 C CA 0.600 59.599 59.018 -0.033 0.000 0.499 69 C CB -1.850 25.863 27.740 -0.045 0.000 3.212 69 C HN 0.553 nan 8.230 nan 0.000 1.118 70 S N 0.860 116.554 115.700 -0.010 0.000 2.507 70 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 70 S C 1.645 176.277 174.600 0.053 0.000 0.988 70 S CA 1.759 59.968 58.200 0.015 0.000 0.944 70 S CB -0.444 62.748 63.200 -0.014 0.000 0.762 70 S HN 0.985 nan 8.310 nan 0.000 0.526 71 T N 0.260 114.860 114.554 0.077 0.000 3.098 71 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 71 T C 1.768 176.575 174.700 0.178 0.000 1.145 71 T CA 1.113 63.295 62.100 0.136 0.000 1.092 71 T CB -0.474 68.528 68.868 0.224 0.000 0.908 71 T HN 0.445 nan 8.240 nan 0.000 0.526 72 S N 1.251 117.051 115.700 0.167 0.000 2.481 72 S HA 0.055 4.525 4.470 -0.000 0.000 0.231 72 S C 1.835 176.563 174.600 0.213 0.000 0.996 72 S CA 0.146 58.499 58.200 0.256 0.000 0.942 72 S CB -0.372 62.935 63.200 0.179 0.000 0.768 72 S HN 0.554 nan 8.310 nan 0.000 0.520 73 K N 0.935 121.414 120.400 0.130 0.000 2.209 73 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 73 K C 1.834 178.484 176.600 0.083 0.000 1.048 73 K CA 1.077 57.416 56.287 0.086 0.000 0.940 73 K CB -0.394 32.133 32.500 0.046 0.000 0.729 73 K HN 0.270 nan 8.250 nan 0.000 0.451 74 V N 1.037 121.017 119.914 0.111 0.000 2.270 74 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 74 V C 2.233 178.391 176.094 0.107 0.000 1.043 74 V CA 1.698 64.063 62.300 0.110 0.000 1.014 74 V CB -0.316 31.578 31.823 0.118 0.000 0.645 74 V HN 0.333 nan 8.190 nan 0.000 0.447 75 M N 0.229 119.898 119.600 0.115 0.000 2.159 75 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 75 M C 2.069 178.401 176.300 0.054 0.000 1.063 75 M CA 2.117 57.457 55.300 0.066 0.000 1.110 75 M CB -0.814 31.680 32.600 -0.177 0.000 1.374 75 M HN 0.382 nan 8.290 nan 0.000 0.411 76 T N 0.376 114.976 114.554 0.077 0.000 2.674 76 T HA -0.069 4.281 4.350 -0.000 0.000 0.265 76 T C 1.812 176.485 174.700 -0.045 0.000 1.039 76 T CA 1.672 63.788 62.100 0.027 0.000 1.150 76 T CB -0.738 68.168 68.868 0.065 0.000 0.864 76 T HN 0.547 nan 8.240 nan 0.000 0.427 77 A N 1.341 124.156 122.820 -0.009 0.000 1.972 77 A HA 0.184 4.504 4.320 -0.000 0.000 0.219 77 A C 2.577 180.169 177.584 0.013 0.000 1.169 77 A CA 1.728 53.766 52.037 0.001 0.000 0.635 77 A CB -0.950 18.062 19.000 0.021 0.000 0.810 77 A HN 0.510 nan 8.150 nan 0.000 0.446 78 A N -0.393 122.415 122.820 -0.020 0.000 2.015 78 A HA 0.270 4.590 4.320 -0.000 0.000 0.219 78 A C 2.366 179.650 177.584 -0.501 0.000 1.163 78 A CA 1.640 53.639 52.037 -0.063 0.000 0.646 78 A CB -0.690 18.391 19.000 0.136 0.000 0.806 78 A HN 0.946 nan 8.150 nan 0.000 0.448 79 A N -0.589 121.760 122.820 -0.784 0.000 1.968 79 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 79 A C 2.111 179.405 177.584 -0.482 0.000 1.169 79 A CA 1.554 52.893 52.037 -1.163 0.000 0.638 79 A CB -0.583 17.973 19.000 -0.740 0.000 0.812 79 A HN 0.338 nan 8.150 nan 0.000 0.446 80 V N -0.051 119.724 119.914 -0.232 0.000 2.453 80 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 80 V C 2.471 178.538 176.094 -0.044 0.000 1.048 80 V CA 1.512 63.766 62.300 -0.077 0.000 1.049 80 V CB -0.675 31.139 31.823 -0.015 0.000 0.672 80 V HN 0.542 nan 8.190 nan 0.000 0.457 81 L N 0.049 121.252 121.223 -0.033 0.000 2.056 81 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 81 L C 2.618 179.482 176.870 -0.010 0.000 1.078 81 L CA 1.521 56.369 54.840 0.012 0.000 0.749 81 L CB -0.544 41.539 42.059 0.040 0.000 0.901 81 L HN 0.286 nan 8.230 nan 0.000 0.433 82 K N 0.469 120.826 120.400 -0.071 0.000 2.063 82 K HA -0.220 4.099 4.320 -0.000 0.000 0.208 82 K C 2.055 178.673 176.600 0.031 0.000 1.048 82 K CA 1.661 57.951 56.287 0.004 0.000 0.928 82 K CB -0.249 32.250 32.500 -0.000 0.000 0.713 82 K HN 0.284 nan 8.250 nan 0.000 0.442 83 Q N -0.062 119.730 119.800 -0.012 0.000 2.061 83 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 83 Q C 2.023 178.085 176.000 0.102 0.000 0.984 83 Q CA 2.010 57.827 55.803 0.023 0.000 0.846 83 Q CB -0.294 28.405 28.738 -0.064 0.000 0.902 83 Q HN 0.595 nan 8.270 nan 0.000 0.421 84 S N 0.484 116.222 115.700 0.064 0.000 2.465 84 S HA -0.196 4.274 4.470 -0.000 0.000 0.241 84 S C 1.465 176.115 174.600 0.084 0.000 1.000 84 S CA 1.221 59.467 58.200 0.077 0.000 0.964 84 S CB -0.204 63.021 63.200 0.041 0.000 0.763 84 S HN 0.341 nan 8.310 nan 0.000 0.512 85 E N 0.307 120.557 120.200 0.082 0.000 2.347 85 E HA -0.034 4.316 4.350 -0.000 0.000 0.196 85 E C 1.411 178.056 176.600 0.075 0.000 1.008 85 E CA 1.364 57.805 56.400 0.068 0.000 0.852 85 E CB -0.018 29.722 29.700 0.066 0.000 0.783 85 E HN 0.667 nan 8.360 nan 0.000 0.505 86 T N -1.244 113.390 114.554 0.133 0.000 3.026 86 T HA 0.050 4.399 4.350 -0.000 0.000 0.245 86 T C -0.175 174.512 174.700 -0.022 0.000 1.004 86 T CA 0.062 62.204 62.100 0.070 0.000 1.069 86 T CB 0.198 69.124 68.868 0.097 0.000 1.005 86 T HN 0.052 nan 8.240 nan 0.000 0.472 87 H N 2.278 121.363 119.070 0.026 0.000 2.746 87 H HA 0.376 4.931 4.556 -0.000 0.000 0.269 87 H C -0.505 174.836 175.328 0.021 0.000 1.248 87 H CA -1.186 54.878 56.048 0.027 0.000 1.258 87 H CB -0.137 29.649 29.762 0.040 0.000 1.441 87 H HN 0.043 nan 8.280 nan 0.000 0.508 88 D N 2.097 122.545 120.400 0.079 0.000 2.531 88 D HA 0.041 4.681 4.640 -0.000 0.000 0.239 88 D C 1.306 177.640 176.300 0.055 0.000 1.144 88 D CA 1.651 55.682 54.000 0.051 0.000 0.869 88 D CB 0.501 41.314 40.800 0.022 0.000 1.160 88 D HN 0.973 nan 8.370 nan 0.000 0.484 89 G N 3.694 112.519 108.800 0.042 0.000 2.168 89 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.257 89 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.257 89 G C 1.184 176.104 174.900 0.034 0.000 0.997 89 G CA 0.430 45.549 45.100 0.032 0.000 0.708 89 G HN 0.643 nan 8.290 nan 0.000 0.520 90 I N -0.306 120.295 120.570 0.051 0.000 2.614 90 I HA 0.003 4.173 4.170 -0.000 0.000 0.258 90 I C 2.425 178.527 176.117 -0.024 0.000 1.189 90 I CA 1.036 62.355 61.300 0.032 0.000 1.462 90 I CB -0.016 38.019 38.000 0.058 0.000 1.092 90 I HN 0.364 nan 8.210 nan 0.000 0.442 91 L N 0.071 121.291 121.223 -0.004 0.000 2.376 91 L HA -0.147 4.192 4.340 -0.000 0.000 0.219 91 L C 1.781 178.646 176.870 -0.009 0.000 1.133 91 L CA 0.600 55.438 54.840 -0.003 0.000 0.816 91 L CB -0.269 41.816 42.059 0.043 0.000 0.933 91 L HN 0.273 nan 8.230 nan 0.000 0.449 92 Q N -0.651 119.145 119.800 -0.007 0.000 2.319 92 Q HA 0.048 4.388 4.340 -0.000 0.000 0.202 92 Q C 0.456 176.444 176.000 -0.021 0.000 0.896 92 Q CA 0.052 55.850 55.803 -0.007 0.000 0.942 92 Q CB 0.258 28.998 28.738 0.005 0.000 1.083 92 Q HN 0.348 nan 8.270 nan 0.000 0.510 93 Q N 0.916 120.693 119.800 -0.039 0.000 2.364 93 Q HA 0.072 4.411 4.340 -0.000 0.000 0.267 93 Q C -0.734 175.227 176.000 -0.064 0.000 0.999 93 Q CA 0.313 56.089 55.803 -0.045 0.000 0.886 93 Q CB 0.630 29.332 28.738 -0.060 0.000 1.243 93 Q HN -0.045 nan 8.270 nan 0.000 0.415 94 K N 3.436 123.811 120.400 -0.041 0.000 2.118 94 K HA 0.519 4.839 4.320 -0.000 0.000 0.254 94 K C -0.564 176.012 176.600 -0.039 0.000 0.961 94 K CA -0.431 55.829 56.287 -0.044 0.000 0.876 94 K CB 1.423 33.910 32.500 -0.023 0.000 1.077 94 K HN 0.606 nan 8.250 nan 0.000 0.440 95 M N 0.823 120.394 119.600 -0.049 0.000 2.518 95 M HA 0.270 4.750 4.480 -0.000 0.000 0.300 95 M C -0.840 175.443 176.300 -0.029 0.000 1.175 95 M CA -0.764 54.516 55.300 -0.034 0.000 0.890 95 M CB 2.634 35.207 32.600 -0.045 0.000 1.710 95 M HN 0.485 nan 8.290 nan 0.000 0.453 96 T N 3.250 117.797 114.554 -0.012 0.000 2.795 96 T HA 0.498 4.848 4.350 -0.000 0.000 0.282 96 T C -0.163 174.535 174.700 -0.002 0.000 0.980 96 T CA -0.540 61.559 62.100 -0.002 0.000 1.012 96 T CB 0.638 69.510 68.868 0.007 0.000 0.936 96 T HN 0.297 nan 8.240 nan 0.000 0.457 97 I N 4.271 124.846 120.570 0.008 0.000 2.325 97 I HA 0.307 4.476 4.170 -0.000 0.000 0.291 97 I C 0.617 176.744 176.117 0.016 0.000 1.019 97 I CA -0.593 60.713 61.300 0.010 0.000 1.302 97 I CB 0.327 38.345 38.000 0.029 0.000 1.401 97 I HN 0.388 nan 8.210 nan 0.000 0.485 98 K N 5.291 125.696 120.400 0.008 0.000 2.118 98 K HA 0.284 4.604 4.320 -0.000 0.000 0.254 98 K C 0.779 177.383 176.600 0.005 0.000 0.961 98 K CA -0.739 55.553 56.287 0.008 0.000 0.876 98 K CB 2.210 34.714 32.500 0.006 0.000 1.077 98 K HN 0.393 nan 8.250 nan 0.000 0.440 99 K N 1.244 121.646 120.400 0.004 0.000 2.211 99 K HA -0.076 4.243 4.320 -0.000 0.000 0.203 99 K C 1.483 178.085 176.600 0.003 0.000 1.050 99 K CA 1.231 57.519 56.287 0.001 0.000 0.945 99 K CB 0.029 32.528 32.500 -0.001 0.000 0.732 99 K HN 0.647 nan 8.250 nan 0.000 0.451 100 A N 0.863 123.685 122.820 0.005 0.000 2.209 100 A HA -0.093 4.227 4.320 -0.000 0.000 0.212 100 A C 1.139 178.728 177.584 0.008 0.000 1.158 100 A CA 1.222 53.263 52.037 0.007 0.000 0.742 100 A CB -0.105 18.899 19.000 0.007 0.000 0.790 100 A HN 0.315 nan 8.150 nan 0.000 0.472 101 D N -0.255 120.148 120.400 0.006 0.000 2.305 101 D HA 0.090 4.729 4.640 -0.000 0.000 0.206 101 D C 0.622 176.925 176.300 0.006 0.000 0.974 101 D CA 0.131 54.134 54.000 0.005 0.000 0.871 101 D CB -0.058 40.743 40.800 0.001 0.000 0.947 101 D HN 0.382 nan 8.370 nan 0.000 0.516 102 L N 1.540 122.765 121.223 0.003 0.000 2.514 102 L HA 0.008 4.348 4.340 -0.000 0.000 0.280 102 L C 1.606 178.487 176.870 0.019 0.000 1.223 102 L CA 0.253 55.094 54.840 0.002 0.000 0.864 102 L CB 0.494 42.551 42.059 -0.003 0.000 1.118 102 L HN 0.080 nan 8.230 nan 0.000 0.494 103 T N -1.633 112.940 114.554 0.030 0.000 2.747 103 T HA 0.157 4.507 4.350 -0.000 0.000 0.236 103 T C 0.940 175.690 174.700 0.084 0.000 1.046 103 T CA -0.140 61.995 62.100 0.057 0.000 1.054 103 T CB 0.247 69.158 68.868 0.071 0.000 2.287 103 T HN 0.641 nan 8.240 nan 0.000 0.523 104 N N -0.538 118.240 118.700 0.131 0.000 2.299 104 N HA 0.035 4.774 4.740 -0.000 0.000 0.187 104 N C -0.108 175.594 175.510 0.320 0.000 1.099 104 N CA -0.260 52.896 53.050 0.176 0.000 0.867 104 N CB 0.533 39.111 38.487 0.152 0.000 0.974 104 N HN 0.778 nan 8.380 nan 0.000 0.477 105 W N 1.517 122.831 121.300 0.024 0.000 2.740 105 W HA 0.361 5.021 4.660 -0.001 0.000 0.316 105 W C -1.717 174.811 176.519 0.015 0.000 1.020 105 W CA -0.502 56.857 57.345 0.023 0.000 1.278 105 W CB 0.852 30.328 29.460 0.026 0.000 1.224 105 W HN -0.145 nan 8.180 nan 0.000 0.393 106 N N 7.392 125.819 118.700 -0.454 0.000 2.723 106 N HA 0.117 4.857 4.740 -0.000 0.000 0.290 106 N C -1.877 173.300 175.510 -0.555 0.000 1.882 106 N CA -0.951 51.854 53.050 -0.409 0.000 0.851 106 N CB 1.108 39.484 38.487 -0.185 0.000 1.234 106 N HN 0.251 nan 8.380 nan 0.000 0.491 107 P HA -0.111 nan 4.420 nan 0.000 0.215 107 P C 1.294 178.335 177.300 -0.433 0.000 1.153 107 P CA 0.962 63.639 63.100 -0.706 0.000 0.853 107 P CB 0.735 31.976 31.700 -0.765 0.000 0.788 108 V N 0.378 120.081 119.914 -0.351 0.000 2.403 108 V HA -0.107 4.012 4.120 -0.000 0.000 0.239 108 V C 2.933 179.007 176.094 -0.033 0.000 1.041 108 V CA 2.309 64.490 62.300 -0.199 0.000 1.051 108 V CB -2.008 29.707 31.823 -0.180 0.000 0.704 108 V HN 0.193 nan 8.190 nan 0.000 0.472 109 T N 0.717 115.227 114.554 -0.074 0.000 2.778 109 T HA -0.302 4.048 4.350 -0.000 0.000 0.269 109 T C 1.630 176.350 174.700 0.032 0.000 1.050 109 T CA 1.933 64.029 62.100 -0.007 0.000 1.137 109 T CB -0.637 68.192 68.868 -0.065 0.000 0.860 109 T HN 0.793 nan 8.240 nan 0.000 0.468 110 E N 1.587 121.756 120.200 -0.051 0.000 2.333 110 E HA -0.161 4.188 4.350 -0.000 0.000 0.198 110 E C 1.895 178.468 176.600 -0.046 0.000 1.007 110 E CA 0.846 57.213 56.400 -0.056 0.000 0.845 110 E CB -0.316 29.321 29.700 -0.104 0.000 0.766 110 E HN 0.538 nan 8.360 nan 0.000 0.507 111 K N -0.405 119.972 120.400 -0.038 0.000 2.418 111 K HA -0.012 4.308 4.320 -0.000 0.000 0.195 111 K C 0.243 176.686 176.600 -0.261 0.000 1.035 111 K CA 0.545 56.740 56.287 -0.154 0.000 1.003 111 K CB 0.163 32.531 32.500 -0.220 0.000 0.793 111 K HN 0.226 nan 8.250 nan 0.000 0.494 112 Y N 0.250 120.505 120.300 -0.074 0.000 2.636 112 Y HA 0.131 4.681 4.550 -0.000 0.000 0.260 112 Y C 0.129 176.001 175.900 -0.047 0.000 1.177 112 Y CA -0.754 57.312 58.100 -0.057 0.000 1.209 112 Y CB 0.462 38.888 38.460 -0.057 0.000 1.166 112 Y HN -0.302 nan 8.280 nan 0.000 0.531 113 V N 0.969 120.915 119.914 0.053 0.000 2.617 113 V HA 0.161 4.280 4.120 -0.000 0.000 0.304 113 V C 1.344 177.449 176.094 0.018 0.000 1.040 113 V CA 1.284 63.600 62.300 0.026 0.000 1.149 113 V CB 0.125 31.947 31.823 -0.002 0.000 0.914 113 V HN 0.749 nan 8.190 nan 0.000 0.487 114 G N 3.470 112.283 108.800 0.022 0.000 2.148 114 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 114 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 114 G C 0.013 174.929 174.900 0.026 0.000 0.981 114 G CA 0.698 45.807 45.100 0.015 0.000 0.670 114 G HN 0.826 nan 8.290 nan 0.000 0.528 115 N N -1.601 117.131 118.700 0.054 0.000 3.439 115 N HA 0.756 5.496 4.740 -0.000 0.000 0.343 115 N C -0.068 175.496 175.510 0.090 0.000 1.597 115 N CA -0.091 53.007 53.050 0.080 0.000 0.733 115 N CB 1.374 39.930 38.487 0.116 0.000 1.973 115 N HN 0.361 nan 8.380 nan 0.000 0.646 116 T N -1.370 113.249 114.554 0.109 0.000 2.901 116 T HA 0.666 5.016 4.350 -0.000 0.000 0.293 116 T C -0.853 173.826 174.700 -0.036 0.000 1.084 116 T CA -0.728 61.392 62.100 0.034 0.000 1.008 116 T CB 1.623 70.500 68.868 0.014 0.000 1.170 116 T HN 0.345 nan 8.240 nan 0.000 0.509 117 M N 1.888 121.402 119.600 -0.142 0.000 2.433 117 M HA 0.430 4.910 4.480 -0.000 0.000 0.290 117 M C -0.064 176.136 176.300 -0.166 0.000 1.173 117 M CA -0.844 54.293 55.300 -0.272 0.000 0.905 117 M CB 2.921 35.260 32.600 -0.434 0.000 1.692 117 M HN 1.018 nan 8.290 nan 0.000 0.462 118 T N -0.955 113.513 114.554 -0.144 0.000 2.882 118 T HA 0.430 4.780 4.350 -0.000 0.000 0.287 118 T C 1.037 175.666 174.700 -0.119 0.000 1.014 118 T CA -0.790 61.251 62.100 -0.100 0.000 1.049 118 T CB 0.799 69.634 68.868 -0.054 0.000 1.001 118 T HN 0.671 nan 8.240 nan 0.000 0.525 119 L N 1.154 122.303 121.223 -0.123 0.000 2.187 119 L HA -0.049 4.291 4.340 -0.000 0.000 0.213 119 L C 3.024 179.846 176.870 -0.080 0.000 1.100 119 L CA 1.406 56.158 54.840 -0.147 0.000 0.765 119 L CB -0.896 41.029 42.059 -0.223 0.000 0.904 119 L HN 0.964 nan 8.230 nan 0.000 0.437 120 A N 0.076 122.894 122.820 -0.003 0.000 1.872 120 A HA -0.179 4.141 4.320 -0.000 0.000 0.214 120 A C 2.151 179.747 177.584 0.020 0.000 1.187 120 A CA 1.310 53.426 52.037 0.132 0.000 0.614 120 A CB -0.336 18.771 19.000 0.179 0.000 0.826 120 A HN 0.415 nan 8.150 nan 0.000 0.442 121 E N 0.011 120.186 120.200 -0.042 0.000 2.077 121 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 121 E C 1.952 178.439 176.600 -0.187 0.000 0.989 121 E CA 1.239 57.575 56.400 -0.106 0.000 0.800 121 E CB -0.351 29.247 29.700 -0.170 0.000 0.746 121 E HN 0.594 nan 8.360 nan 0.000 0.452 122 L N 0.796 121.900 121.223 -0.199 0.000 2.046 122 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 122 L C 2.542 179.262 176.870 -0.250 0.000 1.077 122 L CA 0.922 55.639 54.840 -0.205 0.000 0.747 122 L CB -0.257 41.698 42.059 -0.172 0.000 0.896 122 L HN 0.054 nan 8.230 nan 0.000 0.432 123 S N -0.210 115.288 115.700 -0.336 0.000 2.368 123 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 123 S C 2.189 176.285 174.600 -0.839 0.000 1.029 123 S CA 1.130 58.992 58.200 -0.563 0.000 0.988 123 S CB -0.283 62.483 63.200 -0.724 0.000 0.838 123 S HN 0.497 nan 8.310 nan 0.000 0.462 124 A N 1.738 124.047 122.820 -0.853 0.000 1.877 124 A HA 0.117 4.436 4.320 -0.000 0.000 0.216 124 A C 2.377 179.775 177.584 -0.311 0.000 1.186 124 A CA 1.709 53.292 52.037 -0.756 0.000 0.620 124 A CB -1.180 17.636 19.000 -0.306 0.000 0.822 124 A HN 0.506 nan 8.150 nan 0.000 0.443 125 A N -1.442 121.275 122.820 -0.171 0.000 1.883 125 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 125 A C 2.409 179.994 177.584 0.002 0.000 1.186 125 A CA 2.517 54.549 52.037 -0.008 0.000 0.624 125 A CB -1.362 17.593 19.000 -0.074 0.000 0.822 125 A HN 0.476 nan 8.150 nan 0.000 0.444 126 T N -0.824 113.673 114.554 -0.094 0.000 2.867 126 T HA -0.010 4.340 4.350 -0.000 0.000 0.268 126 T C 1.710 176.381 174.700 -0.049 0.000 1.057 126 T CA 1.471 63.542 62.100 -0.048 0.000 1.136 126 T CB -0.367 68.456 68.868 -0.075 0.000 0.874 126 T HN 0.354 nan 8.240 nan 0.000 0.466 127 L N -0.134 121.001 121.223 -0.146 0.000 2.162 127 L HA 0.117 4.457 4.340 -0.000 0.000 0.205 127 L C 2.709 179.528 176.870 -0.084 0.000 1.086 127 L CA 0.961 55.731 54.840 -0.116 0.000 0.778 127 L CB -0.230 41.715 42.059 -0.190 0.000 0.928 127 L HN 0.262 nan 8.230 nan 0.000 0.446 128 Q N -1.817 117.908 119.800 -0.125 0.000 2.396 128 Q HA 0.023 4.362 4.340 -0.000 0.000 0.209 128 Q C 0.646 176.399 176.000 -0.413 0.000 0.906 128 Q CA 0.624 56.283 55.803 -0.239 0.000 0.927 128 Q CB 0.598 29.169 28.738 -0.278 0.000 1.069 128 Q HN 0.466 nan 8.270 nan 0.000 0.523 129 Y N -1.311 119.013 120.300 0.040 0.000 2.563 129 Y HA 0.242 4.791 4.550 -0.000 0.000 0.250 129 Y C 0.665 176.704 175.900 0.232 0.000 1.126 129 Y CA -0.306 57.865 58.100 0.120 0.000 1.231 129 Y CB 1.265 39.761 38.460 0.060 0.000 1.288 129 Y HN -0.172 nan 8.280 nan 0.000 0.537 130 S N 1.535 117.378 115.700 0.238 0.000 3.587 130 S HA -0.221 4.249 4.470 -0.000 0.000 0.337 130 S C -0.081 174.729 174.600 0.351 0.000 1.119 130 S CA 0.684 59.017 58.200 0.223 0.000 0.976 130 S CB -1.220 62.076 63.200 0.161 0.000 0.922 130 S HN 0.576 nan 8.310 nan 0.000 0.503 131 D N 0.847 121.387 120.400 0.234 0.000 2.472 131 D HA 0.052 4.692 4.640 -0.000 0.000 0.248 131 D C 1.267 177.642 176.300 0.124 0.000 1.174 131 D CA 0.066 54.126 54.000 0.100 0.000 0.883 131 D CB 0.365 41.139 40.800 -0.043 0.000 1.149 131 D HN 0.365 nan 8.370 nan 0.000 0.488 132 N N 2.188 120.996 118.700 0.181 0.000 2.216 132 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 132 N C 1.539 177.086 175.510 0.060 0.000 1.017 132 N CA 0.826 53.957 53.050 0.136 0.000 0.861 132 N CB -0.080 38.517 38.487 0.182 0.000 0.986 132 N HN 0.426 nan 8.380 nan 0.000 0.428 133 T N 0.941 115.510 114.554 0.025 0.000 2.821 133 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 133 T C 1.948 176.637 174.700 -0.018 0.000 1.046 133 T CA 1.243 63.342 62.100 -0.001 0.000 1.139 133 T CB -0.239 68.613 68.868 -0.026 0.000 0.871 133 T HN 0.305 nan 8.240 nan 0.000 0.454 134 A N 1.565 124.364 122.820 -0.035 0.000 1.902 134 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 134 A C 2.243 179.804 177.584 -0.037 0.000 1.181 134 A CA 1.979 53.981 52.037 -0.058 0.000 0.623 134 A CB -0.702 18.249 19.000 -0.081 0.000 0.818 134 A HN 0.449 nan 8.150 nan 0.000 0.443 135 M N 0.666 120.261 119.600 -0.009 0.000 2.108 135 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 135 M C 1.219 177.526 176.300 0.012 0.000 1.066 135 M CA 2.104 57.407 55.300 0.006 0.000 1.107 135 M CB -0.788 31.831 32.600 0.032 0.000 1.356 135 M HN 0.374 nan 8.290 nan 0.000 0.406 136 N N 0.032 118.741 118.700 0.015 0.000 2.331 136 N HA -0.090 4.649 4.740 -0.000 0.000 0.180 136 N C 1.486 177.004 175.510 0.014 0.000 1.019 136 N CA 0.860 53.921 53.050 0.018 0.000 0.881 136 N CB -0.274 38.225 38.487 0.020 0.000 0.972 136 N HN 0.357 nan 8.380 nan 0.000 0.435 137 K N 0.850 121.250 120.400 0.000 0.000 2.103 137 K HA 0.074 4.394 4.320 -0.000 0.000 0.204 137 K C 2.050 178.664 176.600 0.023 0.000 1.052 137 K CA 0.405 56.692 56.287 0.000 0.000 0.945 137 K CB -0.417 32.064 32.500 -0.032 0.000 0.722 137 K HN 0.250 nan 8.250 nan 0.000 0.443 138 L N 0.585 121.814 121.223 0.009 0.000 2.056 138 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 138 L C 2.421 179.331 176.870 0.067 0.000 1.078 138 L CA 0.879 55.739 54.840 0.034 0.000 0.749 138 L CB -0.535 41.519 42.059 -0.008 0.000 0.901 138 L HN 0.072 nan 8.230 nan 0.000 0.433 139 L N -0.190 121.058 121.223 0.041 0.000 2.046 139 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 139 L C 2.927 179.814 176.870 0.029 0.000 1.077 139 L CA 1.233 56.095 54.840 0.037 0.000 0.747 139 L CB -0.819 41.261 42.059 0.035 0.000 0.896 139 L HN 0.232 nan 8.230 nan 0.000 0.432 140 A N -0.366 122.475 122.820 0.035 0.000 1.908 140 A HA -0.308 4.011 4.320 -0.000 0.000 0.218 140 A C 2.146 179.746 177.584 0.026 0.000 1.181 140 A CA 2.109 54.162 52.037 0.027 0.000 0.627 140 A CB -0.880 18.139 19.000 0.030 0.000 0.818 140 A HN 0.566 nan 8.150 nan 0.000 0.445 141 H N -0.130 118.925 119.070 -0.025 0.000 2.321 141 H HA 0.030 4.586 4.556 -0.000 0.000 0.300 141 H C 1.564 176.869 175.328 -0.039 0.000 1.087 141 H CA 1.907 57.934 56.048 -0.034 0.000 1.319 141 H CB -0.296 29.439 29.762 -0.044 0.000 1.379 141 H HN 0.351 nan 8.280 nan 0.000 0.501 142 L N -0.728 120.409 121.223 -0.143 0.000 2.465 142 L HA 0.099 4.438 4.340 -0.000 0.000 0.224 142 L C 1.672 178.465 176.870 -0.128 0.000 1.145 142 L CA 0.716 55.453 54.840 -0.172 0.000 0.834 142 L CB -0.062 41.972 42.059 -0.042 0.000 0.944 142 L HN 0.710 nan 8.230 nan 0.000 0.451 143 G N -0.512 108.232 108.800 -0.093 0.000 2.131 143 G HA2 0.008 3.968 3.960 -0.000 0.000 0.223 143 G HA3 0.008 3.968 3.960 -0.000 0.000 0.223 143 G C 0.473 175.362 174.900 -0.017 0.000 0.990 143 G CA -0.097 44.969 45.100 -0.056 0.000 0.671 143 G HN 0.875 nan 8.290 nan 0.000 0.521 144 G N -1.859 106.940 108.800 -0.002 0.000 2.440 144 G HA2 0.370 4.330 3.960 -0.000 0.000 0.684 144 G HA3 0.370 4.330 3.960 -0.000 0.000 0.684 144 G C -1.375 173.547 174.900 0.038 0.000 1.309 144 G CA 0.135 45.245 45.100 0.018 0.000 0.931 144 G HN 0.400 nan 8.290 nan 0.000 0.612 145 P HA 0.039 nan 4.420 nan 0.000 0.221 145 P C 2.061 179.419 177.300 0.097 0.000 1.150 145 P CA 1.855 65.001 63.100 0.076 0.000 0.800 145 P CB 0.005 31.738 31.700 0.055 0.000 0.787 146 G N -0.020 108.822 108.800 0.071 0.000 2.450 146 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 146 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 146 G C 1.537 176.495 174.900 0.096 0.000 1.130 146 G CA 0.641 45.787 45.100 0.077 0.000 0.760 146 G HN 0.264 nan 8.290 nan 0.000 0.557 147 N N 0.333 119.083 118.700 0.083 0.000 2.270 147 N HA -0.085 4.655 4.740 -0.000 0.000 0.181 147 N C 2.347 177.941 175.510 0.140 0.000 1.016 147 N CA 1.159 54.261 53.050 0.086 0.000 0.870 147 N CB -0.124 38.387 38.487 0.040 0.000 0.979 147 N HN 0.228 nan 8.380 nan 0.000 0.431 148 V N 1.326 121.338 119.914 0.162 0.000 2.358 148 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 148 V C 2.321 178.596 176.094 0.302 0.000 1.047 148 V CA 1.689 64.126 62.300 0.228 0.000 1.035 148 V CB -1.057 30.928 31.823 0.270 0.000 0.658 148 V HN 0.294 nan 8.190 nan 0.000 0.452 149 T N 0.613 115.370 114.554 0.337 0.000 2.684 149 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 149 T C 2.097 176.916 174.700 0.199 0.000 1.036 149 T CA 1.793 64.105 62.100 0.354 0.000 1.148 149 T CB -0.483 68.532 68.868 0.245 0.000 0.863 149 T HN 0.583 nan 8.240 nan 0.000 0.436 150 A N 1.236 124.151 122.820 0.158 0.000 1.883 150 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 150 A C 2.014 179.659 177.584 0.102 0.000 1.186 150 A CA 1.593 53.697 52.037 0.110 0.000 0.624 150 A CB -1.065 17.996 19.000 0.102 0.000 0.822 150 A HN 0.474 nan 8.150 nan 0.000 0.444 151 F N 1.228 121.179 119.950 0.001 0.000 2.091 151 F HA -0.180 4.347 4.527 -0.001 0.000 0.299 151 F C 2.509 178.266 175.800 -0.071 0.000 1.103 151 F CA 1.271 59.252 58.000 -0.032 0.000 1.228 151 F CB -0.693 38.280 39.000 -0.045 0.000 0.984 151 F HN 0.256 nan 8.300 nan 0.000 0.477 152 A N 0.872 123.555 122.820 -0.229 0.000 1.908 152 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 152 A C 2.342 179.782 177.584 -0.240 0.000 1.181 152 A CA 1.635 53.450 52.037 -0.371 0.000 0.627 152 A CB -0.665 18.126 19.000 -0.348 0.000 0.818 152 A HN 0.367 nan 8.150 nan 0.000 0.445 153 R N 0.450 120.890 120.500 -0.100 0.000 2.120 153 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 153 R C 2.428 178.662 176.300 -0.109 0.000 1.123 153 R CA 1.587 57.651 56.100 -0.060 0.000 0.975 153 R CB -1.037 29.262 30.300 -0.000 0.000 0.866 153 R HN 0.742 nan 8.270 nan 0.000 0.446 154 S N 0.826 116.427 115.700 -0.164 0.000 2.515 154 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 154 S C 1.773 176.240 174.600 -0.221 0.000 0.987 154 S CA 0.676 58.779 58.200 -0.160 0.000 0.936 154 S CB -0.412 62.718 63.200 -0.117 0.000 0.766 154 S HN 0.524 nan 8.310 nan 0.000 0.528 155 I N -3.584 116.796 120.570 -0.315 0.000 3.974 155 I HA 0.631 4.801 4.170 -0.000 0.000 0.334 155 I C 1.148 177.165 176.117 -0.167 0.000 1.437 155 I CA -0.016 61.122 61.300 -0.270 0.000 1.113 155 I CB -0.028 37.736 38.000 -0.394 0.000 1.063 155 I HN 0.292 nan 8.210 nan 0.000 0.400 156 G N 1.448 110.170 108.800 -0.130 0.000 2.157 156 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.239 156 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.239 156 G C -0.259 174.607 174.900 -0.056 0.000 0.982 156 G CA 0.208 45.262 45.100 -0.076 0.000 0.650 156 G HN 0.549 nan 8.290 nan 0.000 0.527 157 D N 1.318 121.674 120.400 -0.073 0.000 2.380 157 D HA 0.484 5.124 4.640 -0.000 0.000 0.230 157 D C 1.679 177.998 176.300 0.031 0.000 1.154 157 D CA 0.512 54.501 54.000 -0.018 0.000 0.859 157 D CB 0.782 41.556 40.800 -0.043 0.000 1.045 157 D HN 0.254 nan 8.370 nan 0.000 0.495 158 T N -0.445 114.136 114.554 0.045 0.000 3.069 158 T HA 0.057 4.407 4.350 -0.000 0.000 0.252 158 T C 1.330 176.078 174.700 0.081 0.000 1.053 158 T CA 0.053 62.186 62.100 0.056 0.000 0.964 158 T CB 0.309 69.197 68.868 0.032 0.000 1.005 158 T HN 0.196 nan 8.240 nan 0.000 0.532 159 T N 1.073 115.693 114.554 0.110 0.000 3.021 159 T HA 0.281 4.630 4.350 -0.000 0.000 0.245 159 T C 0.258 175.049 174.700 0.152 0.000 1.028 159 T CA -0.395 61.773 62.100 0.113 0.000 1.139 159 T CB -0.315 68.623 68.868 0.115 0.000 0.884 159 T HN 0.451 nan 8.240 nan 0.000 0.457 160 F N 4.890 124.868 119.950 0.047 0.000 2.602 160 F HA 0.292 4.819 4.527 -0.000 0.000 0.367 160 F C 0.513 176.341 175.800 0.047 0.000 1.126 160 F CA -0.612 57.423 58.000 0.058 0.000 1.321 160 F CB 0.344 39.381 39.000 0.063 0.000 1.094 160 F HN 0.094 nan 8.300 nan 0.000 0.594 161 R N 5.514 125.664 120.500 -0.584 0.000 2.561 161 R HA 0.651 4.991 4.340 -0.000 0.000 0.266 161 R C -2.543 173.424 176.300 -0.555 0.000 1.091 161 R CA -1.189 54.717 56.100 -0.322 0.000 0.927 161 R CB 1.128 31.364 30.300 -0.107 0.000 1.240 161 R HN 0.660 nan 8.270 nan 0.000 0.449 162 L N 2.026 123.111 121.223 -0.229 0.000 2.356 162 L HA 0.502 4.842 4.340 -0.000 0.000 0.277 162 L C -0.925 175.926 176.870 -0.032 0.000 0.996 162 L CA 0.115 54.876 54.840 -0.132 0.000 0.822 162 L CB 2.095 44.190 42.059 0.059 0.000 1.256 162 L HN 0.868 nan 8.230 nan 0.000 0.413 163 D N 2.298 122.673 120.400 -0.042 0.000 2.469 163 D HA 0.260 4.900 4.640 -0.000 0.000 0.240 163 D C -0.010 176.289 176.300 -0.001 0.000 1.087 163 D CA 0.159 54.149 54.000 -0.016 0.000 0.876 163 D CB 0.567 41.350 40.800 -0.028 0.000 1.160 163 D HN 0.382 nan 8.370 nan 0.000 0.497 164 R N -0.045 120.454 120.500 -0.001 0.000 2.922 164 R HA 0.581 4.921 4.340 -0.000 0.000 0.256 164 R C -0.710 175.601 176.300 0.018 0.000 1.138 164 R CA -0.951 55.154 56.100 0.009 0.000 0.995 164 R CB 1.232 31.537 30.300 0.007 0.000 1.226 164 R HN -0.146 nan 8.270 nan 0.000 0.481 165 K N -0.052 120.361 120.400 0.023 0.000 2.502 165 K HA 0.380 4.700 4.320 -0.000 0.000 0.256 165 K C -0.465 176.154 176.600 0.032 0.000 1.053 165 K CA -0.771 55.533 56.287 0.029 0.000 1.002 165 K CB 0.250 32.767 32.500 0.028 0.000 1.384 165 K HN 0.150 nan 8.250 nan 0.000 0.537 166 E N 1.106 121.329 120.200 0.038 0.000 2.301 166 E HA 0.148 4.497 4.350 -0.000 0.000 0.275 166 E C -1.778 174.850 176.600 0.047 0.000 1.030 166 E CA -1.974 54.454 56.400 0.047 0.000 0.852 166 E CB 0.938 30.674 29.700 0.060 0.000 1.060 166 E HN 0.494 nan 8.360 nan 0.000 0.401 167 P HA 0.075 nan 4.420 nan 0.000 0.257 167 P C 0.357 177.684 177.300 0.046 0.000 1.241 167 P CA 0.314 63.448 63.100 0.056 0.000 0.816 167 P CB 0.637 32.377 31.700 0.068 0.000 1.150 168 E N 1.363 121.585 120.200 0.038 0.000 2.208 168 E HA -0.192 4.157 4.350 -0.000 0.000 0.202 168 E C 1.715 178.331 176.600 0.028 0.000 1.014 168 E CA 1.348 57.767 56.400 0.032 0.000 0.819 168 E CB -1.321 28.394 29.700 0.025 0.000 0.735 168 E HN 0.331 nan 8.360 nan 0.000 0.469 169 L N -1.365 119.872 121.223 0.023 0.000 2.633 169 L HA 0.029 4.368 4.340 -0.000 0.000 0.235 169 L C 0.528 177.407 176.870 0.014 0.000 1.163 169 L CA 1.387 56.233 54.840 0.011 0.000 0.859 169 L CB -0.555 41.507 42.059 0.006 0.000 0.973 169 L HN -0.043 nan 8.230 nan 0.000 0.451 170 N N -0.746 117.973 118.700 0.033 0.000 2.203 170 N HA -0.006 4.733 4.740 -0.000 0.000 0.207 170 N C 1.389 176.946 175.510 0.079 0.000 1.130 170 N CA 0.566 53.644 53.050 0.047 0.000 0.861 170 N CB 0.210 38.730 38.487 0.054 0.000 1.005 170 N HN 0.543 nan 8.380 nan 0.000 0.507 171 T N -1.303 113.295 114.554 0.073 0.000 2.803 171 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 171 T C 1.493 176.304 174.700 0.185 0.000 1.052 171 T CA 0.868 63.035 62.100 0.111 0.000 1.136 171 T CB -0.458 68.460 68.868 0.084 0.000 0.864 171 T HN 0.209 nan 8.240 nan 0.000 0.467 172 A N 0.938 123.820 122.820 0.104 0.000 2.665 172 A HA -0.140 4.180 4.320 -0.000 0.000 0.301 172 A C 0.395 177.956 177.584 -0.037 0.000 1.509 172 A CA 0.688 52.763 52.037 0.065 0.000 0.789 172 A CB -2.652 16.425 19.000 0.127 0.000 1.024 172 A HN 0.777 nan 8.150 nan 0.000 0.460 173 I N 0.360 120.893 120.570 -0.062 0.000 2.598 173 I HA 0.148 4.318 4.170 -0.000 0.000 0.284 173 I C -1.663 174.225 176.117 -0.381 0.000 1.140 173 I CA -1.676 59.474 61.300 -0.251 0.000 1.420 173 I CB 0.404 38.374 38.000 -0.051 0.000 1.387 173 I HN 0.145 nan 8.210 nan 0.000 0.553 174 P HA 0.002 nan 4.420 nan 0.000 0.264 174 P C 0.852 178.004 177.300 -0.246 0.000 1.183 174 P CA 0.719 63.576 63.100 -0.405 0.000 0.763 174 P CB 0.581 32.029 31.700 -0.419 0.000 0.807 175 G N 1.570 110.247 108.800 -0.205 0.000 2.205 175 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.261 175 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.261 175 G C 0.183 175.008 174.900 -0.124 0.000 0.980 175 G CA 0.121 45.132 45.100 -0.149 0.000 0.632 175 G HN 0.651 nan 8.290 nan 0.000 0.533 176 D N 0.439 120.761 120.400 -0.131 0.000 2.256 176 D HA 0.448 5.088 4.640 -0.000 0.000 0.250 176 D C 1.225 177.465 176.300 -0.099 0.000 1.093 176 D CA -0.333 53.608 54.000 -0.098 0.000 0.882 176 D CB 0.782 41.531 40.800 -0.085 0.000 1.185 176 D HN 0.411 nan 8.370 nan 0.000 0.437 177 E N 1.829 121.981 120.200 -0.080 0.000 2.452 177 E HA 0.059 4.409 4.350 -0.000 0.000 0.197 177 E C 0.235 176.787 176.600 -0.080 0.000 1.022 177 E CA -0.129 56.223 56.400 -0.079 0.000 0.890 177 E CB 0.537 30.199 29.700 -0.064 0.000 0.918 177 E HN 0.271 nan 8.360 nan 0.000 0.496 178 R N 2.206 122.664 120.500 -0.071 0.000 2.585 178 R HA -0.055 4.284 4.340 -0.000 0.000 0.275 178 R C -0.230 176.013 176.300 -0.095 0.000 1.018 178 R CA 0.474 56.531 56.100 -0.071 0.000 1.072 178 R CB 0.057 30.327 30.300 -0.049 0.000 0.953 178 R HN 0.109 nan 8.270 nan 0.000 0.419 179 D N 0.363 120.686 120.400 -0.128 0.000 2.708 179 D HA -0.163 4.477 4.640 -0.000 0.000 0.236 179 D C -0.026 176.159 176.300 -0.192 0.000 1.146 179 D CA 1.769 55.664 54.000 -0.174 0.000 0.662 179 D CB -0.998 39.738 40.800 -0.106 0.000 1.059 179 D HN 0.752 nan 8.370 nan 0.000 0.428 180 T N -3.918 110.517 114.554 -0.197 0.000 2.910 180 T HA 0.781 5.130 4.350 -0.000 0.000 0.287 180 T C 0.038 174.662 174.700 -0.126 0.000 1.050 180 T CA -0.457 61.558 62.100 -0.141 0.000 1.011 180 T CB 3.588 72.403 68.868 -0.090 0.000 1.195 180 T HN 0.058 nan 8.240 nan 0.000 0.540 181 T N -0.213 114.349 114.554 0.015 0.000 2.733 181 T HA 0.583 4.933 4.350 -0.000 0.000 0.312 181 T C -1.317 173.543 174.700 0.267 0.000 1.590 181 T CA -0.328 61.851 62.100 0.132 0.000 1.005 181 T CB 1.133 70.130 68.868 0.215 0.000 1.528 181 T HN 1.260 nan 8.240 nan 0.000 0.496 182 S N 1.701 117.562 115.700 0.268 0.000 2.651 182 S HA 0.601 5.070 4.470 -0.000 0.000 0.291 182 S C -2.127 172.647 174.600 0.290 0.000 1.141 182 S CA -1.188 57.201 58.200 0.315 0.000 1.027 182 S CB 1.444 64.763 63.200 0.198 0.000 1.043 182 S HN 0.480 nan 8.310 nan 0.000 0.530 183 P HA -0.093 nan 4.420 nan 0.000 0.215 183 P C 1.640 178.928 177.300 -0.020 0.000 1.157 183 P CA 0.497 63.582 63.100 -0.026 0.000 0.868 183 P CB -0.008 31.654 31.700 -0.065 0.000 0.788 184 L N -0.512 120.732 121.223 0.036 0.000 2.083 184 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 184 L C 2.134 179.021 176.870 0.028 0.000 1.083 184 L CA 1.943 56.794 54.840 0.019 0.000 0.752 184 L CB -1.461 40.617 42.059 0.031 0.000 0.899 184 L HN -0.127 nan 8.230 nan 0.000 0.433 185 A N -1.366 121.494 122.820 0.066 0.000 2.014 185 A HA -0.145 4.174 4.320 -0.000 0.000 0.218 185 A C 2.207 179.841 177.584 0.083 0.000 1.163 185 A CA 1.621 53.704 52.037 0.076 0.000 0.652 185 A CB -0.504 18.563 19.000 0.111 0.000 0.808 185 A HN 0.493 nan 8.150 nan 0.000 0.449 186 M N -0.250 119.407 119.600 0.096 0.000 2.334 186 M HA 0.234 4.713 4.480 -0.000 0.000 0.266 186 M C 2.032 178.339 176.300 0.011 0.000 1.082 186 M CA 1.224 56.582 55.300 0.097 0.000 1.141 186 M CB -0.492 32.191 32.600 0.138 0.000 1.380 186 M HN 0.327 nan 8.290 nan 0.000 0.440 187 A N 0.039 122.839 122.820 -0.032 0.000 1.898 187 A HA -0.156 4.163 4.320 -0.000 0.000 0.216 187 A C 2.176 179.737 177.584 -0.040 0.000 1.181 187 A CA 1.699 53.701 52.037 -0.058 0.000 0.620 187 A CB -0.546 18.410 19.000 -0.073 0.000 0.819 187 A HN 0.546 nan 8.150 nan 0.000 0.442 188 K N -0.242 120.145 120.400 -0.022 0.000 2.057 188 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 188 K C 2.339 178.923 176.600 -0.026 0.000 1.050 188 K CA 1.422 57.694 56.287 -0.024 0.000 0.935 188 K CB -0.189 32.302 32.500 -0.014 0.000 0.715 188 K HN 0.401 nan 8.250 nan 0.000 0.439 189 S N 1.463 117.152 115.700 -0.018 0.000 2.383 189 S HA -0.113 4.356 4.470 -0.000 0.000 0.227 189 S C 1.802 176.392 174.600 -0.018 0.000 1.026 189 S CA 0.826 59.007 58.200 -0.033 0.000 0.981 189 S CB -0.157 63.019 63.200 -0.040 0.000 0.818 189 S HN 0.155 nan 8.310 nan 0.000 0.472 190 L N 2.030 123.249 121.223 -0.008 0.000 2.093 190 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 190 L C 2.302 179.163 176.870 -0.016 0.000 1.085 190 L CA 1.578 56.418 54.840 -0.001 0.000 0.755 190 L CB -0.457 41.594 42.059 -0.012 0.000 0.904 190 L HN 0.154 nan 8.230 nan 0.000 0.435 191 R N -0.400 120.079 120.500 -0.035 0.000 2.066 191 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 191 R C 2.262 178.549 176.300 -0.022 0.000 1.131 191 R CA 1.616 57.690 56.100 -0.044 0.000 0.955 191 R CB -0.134 30.134 30.300 -0.054 0.000 0.851 191 R HN 0.322 nan 8.270 nan 0.000 0.432 192 K N 0.339 120.726 120.400 -0.022 0.000 2.063 192 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 192 K C 2.153 178.756 176.600 0.004 0.000 1.048 192 K CA 1.612 57.888 56.287 -0.018 0.000 0.928 192 K CB -0.150 32.327 32.500 -0.039 0.000 0.713 192 K HN 0.240 nan 8.250 nan 0.000 0.442 193 L N 0.368 121.603 121.223 0.019 0.000 2.072 193 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 193 L C 2.668 179.575 176.870 0.062 0.000 1.079 193 L CA 1.577 56.451 54.840 0.057 0.000 0.752 193 L CB -0.710 41.401 42.059 0.086 0.000 0.906 193 L HN 0.364 nan 8.230 nan 0.000 0.436 194 T N -3.573 111.014 114.554 0.054 0.000 3.051 194 T HA 0.120 4.470 4.350 -0.000 0.000 0.255 194 T C 1.571 176.321 174.700 0.083 0.000 1.085 194 T CA 0.342 62.489 62.100 0.078 0.000 1.109 194 T CB 0.142 69.064 68.868 0.091 0.000 0.921 194 T HN 0.191 nan 8.240 nan 0.000 0.488 195 L N -0.274 120.977 121.223 0.046 0.000 2.803 195 L HA 0.480 4.820 4.340 -0.000 0.000 0.246 195 L C 1.922 178.808 176.870 0.027 0.000 1.100 195 L CA -0.014 54.853 54.840 0.046 0.000 0.919 195 L CB -0.029 42.038 42.059 0.013 0.000 1.285 195 L HN 0.379 nan 8.230 nan 0.000 0.522 196 G N -0.472 108.337 108.800 0.015 0.000 2.666 196 G HA2 0.070 4.030 3.960 -0.000 0.000 0.207 196 G HA3 0.070 4.030 3.960 -0.000 0.000 0.207 196 G C -0.089 174.819 174.900 0.012 0.000 1.481 196 G CA -0.032 45.072 45.100 0.007 0.000 1.071 196 G HN 0.049 nan 8.290 nan 0.000 0.572 197 D N -0.139 120.265 120.400 0.006 0.000 2.479 197 D HA 0.234 4.874 4.640 -0.000 0.000 0.218 197 D C 1.995 178.303 176.300 0.013 0.000 1.177 197 D CA 0.350 54.356 54.000 0.010 0.000 0.830 197 D CB 0.805 41.608 40.800 0.004 0.000 1.014 197 D HN 0.293 nan 8.370 nan 0.000 0.503 198 A N 0.415 123.241 122.820 0.011 0.000 2.024 198 A HA -0.036 4.284 4.320 -0.000 0.000 0.220 198 A C 1.130 178.756 177.584 0.072 0.000 1.164 198 A CA 0.967 53.012 52.037 0.012 0.000 0.643 198 A CB 0.001 18.995 19.000 -0.010 0.000 0.806 198 A HN 0.200 nan 8.150 nan 0.000 0.451 199 L N -2.734 118.532 121.223 0.072 0.000 2.283 199 L HA 0.695 5.035 4.340 -0.000 0.000 0.259 199 L C 0.226 177.125 176.870 0.047 0.000 1.027 199 L CA -0.936 53.953 54.840 0.081 0.000 0.828 199 L CB 1.891 44.000 42.059 0.084 0.000 1.380 199 L HN 0.126 nan 8.230 nan 0.000 0.425 200 A N -0.171 122.672 122.820 0.038 0.000 2.279 200 A HA 0.570 4.889 4.320 -0.000 0.000 0.303 200 A C 1.069 178.657 177.584 0.007 0.000 1.108 200 A CA 0.231 52.280 52.037 0.021 0.000 0.830 200 A CB 0.815 19.826 19.000 0.019 0.000 1.106 200 A HN 0.925 nan 8.150 nan 0.000 0.493 201 G N 1.245 110.045 108.800 -0.000 0.000 2.732 201 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.222 201 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.222 201 G C -0.608 174.275 174.900 -0.029 0.000 1.203 201 G CA 1.917 47.010 45.100 -0.012 0.000 0.780 201 G HN 0.604 nan 8.290 nan 0.000 0.621 202 P HA -0.106 nan 4.420 nan 0.000 0.214 202 P C 1.909 179.159 177.300 -0.083 0.000 1.163 202 P CA 1.737 64.802 63.100 -0.059 0.000 0.889 202 P CB -0.113 31.559 31.700 -0.046 0.000 0.790 203 Q N -0.989 118.777 119.800 -0.057 0.000 2.124 203 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 203 Q C 2.313 178.278 176.000 -0.059 0.000 0.977 203 Q CA 1.446 57.211 55.803 -0.063 0.000 0.850 203 Q CB -0.715 28.017 28.738 -0.011 0.000 0.901 203 Q HN 0.166 nan 8.270 nan 0.000 0.429 204 R N -0.056 120.428 120.500 -0.026 0.000 2.073 204 R HA -0.101 4.238 4.340 -0.000 0.000 0.234 204 R C 2.018 178.299 176.300 -0.032 0.000 1.134 204 R CA 1.368 57.466 56.100 -0.004 0.000 0.952 204 R CB -0.327 29.981 30.300 0.014 0.000 0.850 204 R HN 0.287 nan 8.270 nan 0.000 0.433 205 A N 0.304 123.085 122.820 -0.065 0.000 1.972 205 A HA -0.216 4.103 4.320 -0.000 0.000 0.219 205 A C 2.046 179.528 177.584 -0.170 0.000 1.169 205 A CA 1.534 53.514 52.037 -0.094 0.000 0.635 205 A CB -0.498 18.444 19.000 -0.097 0.000 0.810 205 A HN 0.442 nan 8.150 nan 0.000 0.446 206 Q N -0.603 119.042 119.800 -0.259 0.000 2.079 206 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 206 Q C 1.819 177.497 176.000 -0.537 0.000 0.974 206 Q CA 1.661 57.145 55.803 -0.531 0.000 0.840 206 Q CB -0.475 27.858 28.738 -0.674 0.000 0.898 206 Q HN 0.506 nan 8.270 nan 0.000 0.430 207 L N -0.692 120.406 121.223 -0.208 0.000 2.109 207 L HA -0.032 4.307 4.340 -0.000 0.000 0.207 207 L C 1.984 178.915 176.870 0.102 0.000 1.086 207 L CA 1.304 56.180 54.840 0.060 0.000 0.760 207 L CB -0.529 41.600 42.059 0.116 0.000 0.910 207 L HN 0.126 nan 8.230 nan 0.000 0.437 208 V N -0.203 119.739 119.914 0.047 0.000 2.427 208 V HA -0.267 3.852 4.120 -0.000 0.000 0.248 208 V C 2.259 178.395 176.094 0.071 0.000 1.051 208 V CA 1.892 64.254 62.300 0.104 0.000 1.048 208 V CB -0.607 31.272 31.823 0.094 0.000 0.666 208 V HN 0.553 nan 8.190 nan 0.000 0.456 209 D N -1.101 119.284 120.400 -0.025 0.000 2.097 209 D HA -0.198 4.441 4.640 -0.000 0.000 0.197 209 D C 1.983 178.341 176.300 0.097 0.000 0.984 209 D CA 1.271 55.251 54.000 -0.033 0.000 0.826 209 D CB -0.122 40.589 40.800 -0.148 0.000 0.973 209 D HN 0.413 nan 8.370 nan 0.000 0.460 210 W N 0.725 122.036 121.300 0.018 0.000 2.342 210 W HA -0.054 4.606 4.660 -0.000 0.000 0.297 210 W C 2.197 178.726 176.519 0.017 0.000 1.213 210 W CA 0.526 57.879 57.345 0.014 0.000 1.251 210 W CB -1.004 28.465 29.460 0.015 0.000 1.136 210 W HN 0.166 nan 8.180 nan 0.000 0.526 211 L N -0.062 121.322 121.223 0.269 0.000 2.093 211 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 211 L C 2.363 179.317 176.870 0.142 0.000 1.085 211 L CA 1.264 56.211 54.840 0.179 0.000 0.755 211 L CB -0.769 41.395 42.059 0.174 0.000 0.904 211 L HN -0.137 nan 8.230 nan 0.000 0.435 212 K N -0.046 120.439 120.400 0.142 0.000 2.211 212 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 212 K C 1.627 178.273 176.600 0.077 0.000 1.050 212 K CA 1.071 57.423 56.287 0.109 0.000 0.945 212 K CB -0.206 32.335 32.500 0.068 0.000 0.732 212 K HN 0.345 nan 8.250 nan 0.000 0.451 213 G N 1.142 109.994 108.800 0.086 0.000 3.448 213 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.261 213 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.261 213 G C -0.159 174.736 174.900 -0.008 0.000 1.173 213 G CA -0.438 44.693 45.100 0.053 0.000 0.835 213 G HN 0.136 nan 8.290 nan 0.000 0.534 214 N N 0.564 119.261 118.700 -0.005 0.000 2.513 214 N HA 0.122 4.862 4.740 -0.000 0.000 0.268 214 N C 1.577 177.026 175.510 -0.101 0.000 1.180 214 N CA 0.703 53.714 53.050 -0.067 0.000 0.948 214 N CB 1.228 39.704 38.487 -0.018 0.000 1.083 214 N HN 0.004 nan 8.380 nan 0.000 0.455 215 T N -1.610 112.822 114.554 -0.203 0.000 3.069 215 T HA 0.001 4.351 4.350 -0.000 0.000 0.252 215 T C 1.223 175.880 174.700 -0.073 0.000 1.053 215 T CA 0.729 62.731 62.100 -0.163 0.000 0.964 215 T CB -0.490 68.197 68.868 -0.300 0.000 1.005 215 T HN 0.558 nan 8.240 nan 0.000 0.532 216 T N -2.270 112.246 114.554 -0.063 0.000 3.069 216 T HA 0.353 4.702 4.350 -0.000 0.000 0.252 216 T C 1.780 176.462 174.700 -0.031 0.000 1.053 216 T CA 0.340 62.422 62.100 -0.029 0.000 0.964 216 T CB -0.062 68.788 68.868 -0.030 0.000 1.005 216 T HN 0.341 nan 8.240 nan 0.000 0.532 217 G N 0.416 109.202 108.800 -0.022 0.000 3.284 217 G HA2 0.399 4.359 3.960 -0.000 0.000 0.236 217 G HA3 0.399 4.359 3.960 -0.000 0.000 0.236 217 G C 1.275 176.171 174.900 -0.007 0.000 1.158 217 G CA 0.056 45.147 45.100 -0.014 0.000 0.774 217 G HN 0.525 nan 8.290 nan 0.000 0.545 218 G N 0.438 109.235 108.800 -0.004 0.000 2.470 218 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.220 218 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.220 218 G C 1.491 176.389 174.900 -0.003 0.000 1.121 218 G CA 0.626 45.727 45.100 0.002 0.000 0.766 218 G HN 0.487 nan 8.290 nan 0.000 0.553 219 Q N -0.249 119.546 119.800 -0.007 0.000 2.247 219 Q HA 0.333 4.672 4.340 -0.000 0.000 0.211 219 Q C 1.686 177.676 176.000 -0.017 0.000 0.861 219 Q CA -0.076 55.722 55.803 -0.009 0.000 0.949 219 Q CB 1.044 29.782 28.738 -0.000 0.000 1.115 219 Q HN 0.384 nan 8.270 nan 0.000 0.507 220 S N -0.673 115.015 115.700 -0.019 0.000 3.757 220 S HA 0.243 4.712 4.470 -0.000 0.000 0.190 220 S C 1.502 176.085 174.600 -0.029 0.000 0.948 220 S CA -0.476 57.709 58.200 -0.025 0.000 1.592 220 S CB -0.329 62.858 63.200 -0.022 0.000 0.656 220 S HN 0.124 nan 8.310 nan 0.000 0.640 221 I N 1.821 122.376 120.570 -0.025 0.000 2.185 221 I HA -0.279 3.891 4.170 -0.000 0.000 0.246 221 I C 2.691 178.798 176.117 -0.017 0.000 1.088 221 I CA 1.517 62.802 61.300 -0.024 0.000 1.347 221 I CB -0.457 37.532 38.000 -0.018 0.000 1.041 221 I HN 0.362 nan 8.210 nan 0.000 0.415 222 R N 0.702 121.199 120.500 -0.004 0.000 2.091 222 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 222 R C 2.379 178.662 176.300 -0.028 0.000 1.136 222 R CA 1.536 57.638 56.100 0.002 0.000 0.959 222 R CB -0.538 29.771 30.300 0.015 0.000 0.856 222 R HN 0.392 nan 8.270 nan 0.000 0.437 223 A N 0.487 123.288 122.820 -0.032 0.000 2.131 223 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 223 A C 1.930 179.473 177.584 -0.069 0.000 1.158 223 A CA 1.578 53.588 52.037 -0.045 0.000 0.665 223 A CB -0.445 18.534 19.000 -0.036 0.000 0.795 223 A HN 0.467 nan 8.150 nan 0.000 0.460 224 G N -1.091 107.663 108.800 -0.077 0.000 3.434 224 G HA2 0.476 4.435 3.960 -0.000 0.000 0.258 224 G HA3 0.476 4.435 3.960 -0.000 0.000 0.258 224 G C 0.095 174.903 174.900 -0.154 0.000 1.128 224 G CA -0.233 44.806 45.100 -0.101 0.000 0.792 224 G HN 0.325 nan 8.290 nan 0.000 0.539 225 L N -0.256 120.857 121.223 -0.184 0.000 2.323 225 L HA 0.457 4.797 4.340 -0.000 0.000 0.265 225 L C -2.434 174.156 176.870 -0.467 0.000 1.012 225 L CA -2.398 52.228 54.840 -0.355 0.000 0.820 225 L CB 2.173 44.123 42.059 -0.181 0.000 1.334 225 L HN -0.219 nan 8.230 nan 0.000 0.427 226 P HA 0.013 nan 4.420 nan 0.000 0.264 226 P C 0.263 177.313 177.300 -0.416 0.000 1.193 226 P CA 0.073 62.747 63.100 -0.709 0.000 0.763 226 P CB 0.950 31.919 31.700 -1.217 0.000 0.810 227 A N 3.811 126.551 122.820 -0.133 0.000 2.032 227 A HA -0.230 4.089 4.320 -0.000 0.000 0.221 227 A C 1.635 179.276 177.584 0.094 0.000 1.165 227 A CA 1.696 53.731 52.037 -0.004 0.000 0.645 227 A CB -1.212 17.808 19.000 0.034 0.000 0.807 227 A HN 0.779 nan 8.150 nan 0.000 0.453 228 H N -4.019 115.091 119.070 0.068 0.000 2.539 228 H HA 0.029 4.585 4.556 -0.000 0.000 0.267 228 H C -0.344 175.176 175.328 0.320 0.000 0.982 228 H CA -0.365 55.781 56.048 0.163 0.000 1.146 228 H CB -0.480 29.371 29.762 0.148 0.000 1.382 228 H HN 0.489 nan 8.280 nan 0.000 0.577 229 W N 1.937 123.072 121.300 -0.275 0.000 2.170 229 W HA 0.313 4.972 4.660 -0.000 0.000 0.336 229 W C -0.042 176.477 176.519 0.000 0.000 1.283 229 W CA -0.802 56.447 57.345 -0.160 0.000 1.224 229 W CB 0.669 30.035 29.460 -0.155 0.000 1.132 229 W HN -0.215 nan 8.180 nan 0.000 0.571 230 V N 4.144 124.208 119.914 0.250 0.000 2.439 230 V HA 0.505 4.624 4.120 -0.000 0.000 0.282 230 V C -0.059 176.254 176.094 0.364 0.000 1.039 230 V CA -0.857 61.582 62.300 0.233 0.000 0.913 230 V CB 0.992 32.886 31.823 0.117 0.000 0.983 230 V HN 0.258 nan 8.190 nan 0.000 0.460 231 V N 2.980 123.066 119.914 0.286 0.000 2.841 231 V HA 0.854 4.973 4.120 -0.000 0.000 0.310 231 V C 0.283 176.525 176.094 0.248 0.000 1.090 231 V CA -0.446 62.021 62.300 0.278 0.000 0.930 231 V CB 2.281 34.207 31.823 0.171 0.000 1.014 231 V HN 0.972 nan 8.190 nan 0.000 0.425 232 G N 2.333 111.288 108.800 0.259 0.000 2.530 232 G HA2 0.778 4.737 3.960 -0.000 0.000 0.316 232 G HA3 0.778 4.737 3.960 -0.000 0.000 0.316 232 G C -1.533 173.436 174.900 0.115 0.000 1.298 232 G CA -0.261 44.959 45.100 0.201 0.000 0.948 232 G HN 0.814 nan 8.290 nan 0.000 0.486 233 D N 0.257 120.709 120.400 0.086 0.000 2.639 233 D HA 0.535 5.174 4.640 -0.000 0.000 0.271 233 D C -1.517 174.810 176.300 0.046 0.000 1.254 233 D CA -0.857 53.175 54.000 0.052 0.000 0.810 233 D CB 2.468 43.288 40.800 0.034 0.000 1.351 233 D HN 0.298 nan 8.370 nan 0.000 0.427 234 K N 0.800 121.223 120.400 0.039 0.000 2.601 234 K HA 0.380 4.699 4.320 -0.000 0.000 0.249 234 K C -0.705 175.913 176.600 0.030 0.000 0.966 234 K CA -0.309 55.999 56.287 0.036 0.000 0.827 234 K CB 1.403 33.937 32.500 0.057 0.000 1.178 234 K HN 0.605 nan 8.250 nan 0.000 0.437 235 T N -0.102 114.453 114.554 0.002 0.000 2.788 235 T HA 0.819 5.169 4.350 -0.000 0.000 0.280 235 T C 0.401 175.083 174.700 -0.030 0.000 0.984 235 T CA -0.498 61.591 62.100 -0.019 0.000 0.972 235 T CB 1.435 70.264 68.868 -0.065 0.000 1.039 235 T HN 0.586 nan 8.240 nan 0.000 0.530 236 G N -1.045 107.715 108.800 -0.065 0.000 2.746 236 G HA2 0.706 4.666 3.960 -0.000 0.000 0.297 236 G HA3 0.706 4.666 3.960 -0.000 0.000 0.297 236 G C -1.571 173.207 174.900 -0.203 0.000 1.426 236 G CA -0.579 44.465 45.100 -0.093 0.000 0.989 236 G HN 1.120 nan 8.290 nan 0.000 0.520 237 A N 0.063 122.712 122.820 -0.284 0.000 2.517 237 A HA 1.005 5.324 4.320 -0.000 0.000 0.297 237 A C -0.043 177.430 177.584 -0.185 0.000 1.050 237 A CA 0.079 51.826 52.037 -0.484 0.000 0.694 237 A CB 1.796 20.072 19.000 -1.207 0.000 1.277 237 A HN 2.153 nan 8.150 nan 0.000 0.400 241 Y N 0.595 120.900 120.300 0.008 0.000 4.079 241 Y HA -0.134 4.416 4.550 -0.000 0.000 0.223 241 Y C 1.276 177.172 175.900 -0.006 0.000 1.155 241 Y CA 1.501 59.589 58.100 -0.020 0.000 1.805 241 Y CB -1.795 36.647 38.460 -0.029 0.000 1.571 241 Y HN 0.803 nan 8.280 nan 0.000 0.654 242 G N 0.070 108.921 108.800 0.086 0.000 2.321 242 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.287 242 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.287 242 G C 0.206 175.319 174.900 0.356 0.000 1.018 242 G CA 0.562 45.751 45.100 0.149 0.000 0.855 242 G HN 0.573 nan 8.290 nan 0.000 0.507 243 T N 1.414 116.176 114.554 0.346 0.000 2.799 243 T HA 0.468 4.818 4.350 -0.000 0.000 0.296 243 T C 0.494 175.359 174.700 0.275 0.000 0.947 243 T CA 0.827 63.073 62.100 0.244 0.000 1.141 243 T CB 0.965 69.927 68.868 0.156 0.000 0.891 243 T HN 0.316 nan 8.240 nan 0.000 0.533 244 T N 5.701 120.432 114.554 0.296 0.000 2.864 244 T HA 0.460 4.810 4.350 -0.000 0.000 0.299 244 T C -0.216 174.591 174.700 0.179 0.000 1.011 244 T CA -1.022 61.195 62.100 0.195 0.000 0.975 244 T CB 0.748 69.802 68.868 0.310 0.000 0.962 244 T HN 0.444 nan 8.240 nan 0.000 0.448 245 N N 2.053 120.808 118.700 0.091 0.000 2.469 245 N HA 0.756 5.496 4.740 -0.000 0.000 0.286 245 N C -1.420 174.157 175.510 0.111 0.000 1.275 245 N CA -0.680 52.478 53.050 0.180 0.000 0.790 245 N CB 2.204 40.839 38.487 0.246 0.000 1.446 245 N HN 0.605 nan 8.380 nan 0.000 0.501 246 D N 0.024 120.501 120.400 0.129 0.000 2.747 246 D HA 0.401 5.041 4.640 -0.000 0.000 0.218 246 D C -1.411 174.885 176.300 -0.007 0.000 1.230 246 D CA -0.464 53.564 54.000 0.047 0.000 0.774 246 D CB 1.160 41.964 40.800 0.007 0.000 1.667 246 D HN 0.503 nan 8.370 nan 0.000 0.499 247 I N -0.248 120.319 120.570 -0.004 0.000 2.647 247 I HA 1.031 5.200 4.170 -0.000 0.000 0.295 247 I C -1.064 175.036 176.117 -0.028 0.000 1.078 247 I CA -0.792 60.476 61.300 -0.053 0.000 1.048 247 I CB 2.008 39.990 38.000 -0.029 0.000 1.239 247 I HN 0.489 nan 8.210 nan 0.000 0.421 248 A N 4.166 126.953 122.820 -0.055 0.000 2.601 248 A HA 0.761 5.080 4.320 -0.000 0.000 0.291 248 A C -1.708 175.810 177.584 -0.109 0.000 1.075 248 A CA -0.642 51.368 52.037 -0.046 0.000 0.671 248 A CB 1.726 20.715 19.000 -0.019 0.000 1.277 248 A HN 0.577 nan 8.150 nan 0.000 0.417 249 V N 1.367 121.195 119.914 -0.144 0.000 2.417 249 V HA 0.553 4.672 4.120 -0.000 0.000 0.291 249 V C -0.521 175.302 176.094 -0.453 0.000 1.024 249 V CA -0.142 61.925 62.300 -0.387 0.000 0.861 249 V CB 1.104 32.631 31.823 -0.493 0.000 0.985 249 V HN 0.626 nan 8.190 nan 0.000 0.436 250 I N 3.788 124.040 120.570 -0.530 0.000 2.465 250 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 250 I C -0.926 174.918 176.117 -0.455 0.000 1.014 250 I CA -0.416 60.709 61.300 -0.291 0.000 1.093 250 I CB 2.144 40.091 38.000 -0.087 0.000 1.267 250 I HN 0.511 nan 8.210 nan 0.000 0.431 251 W N 7.697 128.904 121.300 -0.155 0.000 2.338 251 W HA 0.331 4.990 4.660 -0.001 0.000 0.315 251 W C -2.537 173.683 176.519 -0.498 0.000 1.005 251 W CA -1.428 55.766 57.345 -0.251 0.000 1.380 251 W CB 1.738 31.107 29.460 -0.152 0.000 1.235 251 W HN 0.178 nan 8.180 nan 0.000 0.409 255 D N 0.973 121.351 120.400 -0.036 0.000 2.358 255 D HA 0.169 4.809 4.640 -0.000 0.000 0.224 255 D C 0.211 176.495 176.300 -0.028 0.000 1.123 255 D CA -0.020 53.968 54.000 -0.019 0.000 0.833 255 D CB 0.091 40.889 40.800 -0.003 0.000 0.946 255 D HN -0.016 nan 8.370 nan 0.000 0.505 256 R N 0.274 120.731 120.500 -0.071 0.000 2.553 256 R HA 0.686 5.026 4.340 -0.000 0.000 0.263 256 R C 0.116 176.379 176.300 -0.063 0.000 1.066 256 R CA -0.546 55.509 56.100 -0.075 0.000 1.135 256 R CB 0.774 31.002 30.300 -0.120 0.000 1.148 256 R HN 0.103 nan 8.270 nan 0.000 0.558 257 A N 3.072 125.855 122.820 -0.063 0.000 2.540 257 A HA 0.179 4.499 4.320 -0.000 0.000 0.239 257 A C -1.946 175.554 177.584 -0.141 0.000 1.061 257 A CA -0.783 51.216 52.037 -0.063 0.000 0.758 257 A CB -0.595 18.368 19.000 -0.061 0.000 0.991 257 A HN 0.475 nan 8.150 nan 0.000 0.502 258 P HA 0.295 nan 4.420 nan 0.000 0.270 258 P C -0.924 176.163 177.300 -0.356 0.000 1.223 258 P CA 0.150 62.977 63.100 -0.454 0.000 0.785 258 P CB 0.575 31.811 31.700 -0.774 0.000 0.923 259 L N 0.922 121.909 121.223 -0.394 0.000 2.365 259 L HA 0.473 4.813 4.340 -0.000 0.000 0.273 259 L C -0.228 176.480 176.870 -0.270 0.000 1.000 259 L CA -1.284 53.401 54.840 -0.258 0.000 0.819 259 L CB 2.254 44.204 42.059 -0.181 0.000 1.284 259 L HN 0.062 nan 8.230 nan 0.000 0.418 260 V N 3.932 123.728 119.914 -0.198 0.000 2.370 260 V HA 0.444 4.563 4.120 -0.000 0.000 0.283 260 V C -0.402 175.613 176.094 -0.131 0.000 1.023 260 V CA -0.462 61.734 62.300 -0.175 0.000 0.857 260 V CB 1.728 33.465 31.823 -0.144 0.000 0.985 260 V HN 0.460 nan 8.190 nan 0.000 0.443 261 L N 6.750 127.898 121.223 -0.127 0.000 2.385 261 L HA 0.811 5.150 4.340 -0.000 0.000 0.273 261 L C -0.780 176.004 176.870 -0.144 0.000 0.990 261 L CA -0.144 54.627 54.840 -0.114 0.000 0.821 261 L CB 2.119 44.126 42.059 -0.087 0.000 1.279 261 L HN 0.401 nan 8.230 nan 0.000 0.412 262 V N 3.204 123.005 119.914 -0.188 0.000 2.487 262 V HA 0.660 4.780 4.120 -0.000 0.000 0.298 262 V C -0.287 175.604 176.094 -0.338 0.000 1.028 262 V CA -0.214 61.893 62.300 -0.323 0.000 0.860 262 V CB 1.903 33.464 31.823 -0.438 0.000 0.991 262 V HN 0.870 nan 8.190 nan 0.000 0.427 263 T N 1.702 116.062 114.554 -0.323 0.000 2.864 263 T HA 0.679 5.028 4.350 -0.000 0.000 0.299 263 T C -1.175 173.466 174.700 -0.098 0.000 1.011 263 T CA -0.568 61.415 62.100 -0.195 0.000 0.975 263 T CB 0.688 69.499 68.868 -0.096 0.000 0.962 263 T HN 0.278 nan 8.240 nan 0.000 0.448 264 Y N 2.586 122.750 120.300 -0.226 0.000 2.409 264 Y HA 0.805 5.354 4.550 -0.000 0.000 0.339 264 Y C -0.648 175.168 175.900 -0.141 0.000 1.033 264 Y CA -2.360 55.544 58.100 -0.327 0.000 1.094 264 Y CB 1.957 39.907 38.460 -0.850 0.000 1.210 264 Y HN 0.821 nan 8.280 nan 0.000 0.456 265 F N 1.323 121.297 119.950 0.041 0.000 2.604 265 F HA 0.546 5.073 4.527 -0.000 0.000 0.316 265 F C -1.014 174.909 175.800 0.205 0.000 1.136 265 F CA -0.353 57.729 58.000 0.137 0.000 0.989 265 F CB 1.858 40.921 39.000 0.105 0.000 1.258 265 F HN 0.400 nan 8.300 nan 0.000 0.451 266 T N 4.495 118.799 114.554 -0.417 0.000 2.896 266 T HA 0.613 4.963 4.350 -0.000 0.000 0.297 266 T C -1.324 173.036 174.700 -0.568 0.000 1.108 266 T CA -0.320 61.584 62.100 -0.328 0.000 1.004 266 T CB 1.877 70.731 68.868 -0.023 0.000 1.159 266 T HN 0.767 nan 8.240 nan 0.000 0.499 267 Q N 1.513 121.147 119.800 -0.276 0.000 2.495 267 Q HA 0.411 4.750 4.340 -0.000 0.000 0.283 267 Q C -1.905 174.095 176.000 0.001 0.000 1.097 267 Q CA -2.098 53.598 55.803 -0.178 0.000 0.836 267 Q CB 1.833 30.507 28.738 -0.107 0.000 1.426 267 Q HN 0.318 nan 8.270 nan 0.000 0.459 268 P HA -0.092 nan 4.420 nan 0.000 0.220 268 P C -0.691 176.709 177.300 0.167 0.000 1.152 268 P CA 0.979 64.121 63.100 0.069 0.000 0.812 268 P CB 0.411 32.129 31.700 0.029 0.000 0.792 269 Q N -0.411 119.451 119.800 0.104 0.000 2.267 269 Q HA 0.165 4.505 4.340 -0.000 0.000 0.255 269 Q C 1.248 177.189 176.000 -0.098 0.000 0.923 269 Q CA -0.009 55.810 55.803 0.028 0.000 0.925 269 Q CB 0.426 29.145 28.738 -0.031 0.000 1.195 269 Q HN 0.090 nan 8.270 nan 0.000 0.417 270 Q N 1.618 121.197 119.800 -0.368 0.000 2.096 270 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 270 Q C -0.238 175.444 176.000 -0.530 0.000 0.982 270 Q CA 1.488 56.694 55.803 -0.995 0.000 0.850 270 Q CB 0.359 28.611 28.738 -0.811 0.000 0.901 270 Q HN 0.676 nan 8.270 nan 0.000 0.422 271 D N 0.042 120.253 120.400 -0.316 0.000 2.395 271 D HA 0.216 4.856 4.640 -0.000 0.000 0.226 271 D C -0.565 175.592 176.300 -0.239 0.000 1.146 271 D CA 0.085 53.930 54.000 -0.259 0.000 0.830 271 D CB 0.139 40.820 40.800 -0.199 0.000 0.958 271 D HN 0.266 nan 8.370 nan 0.000 0.501 272 A N 0.821 123.519 122.820 -0.202 0.000 2.483 272 A HA 0.157 4.477 4.320 -0.000 0.000 0.238 272 A C 0.840 178.263 177.584 -0.268 0.000 1.070 272 A CA -0.078 51.866 52.037 -0.155 0.000 0.770 272 A CB 0.609 19.574 19.000 -0.059 0.000 1.008 272 A HN -0.142 nan 8.150 nan 0.000 0.497 273 K N 0.905 121.174 120.400 -0.217 0.000 2.154 273 K HA 0.147 4.467 4.320 -0.000 0.000 0.264 273 K C -0.224 176.292 176.600 -0.140 0.000 1.008 273 K CA -0.223 55.880 56.287 -0.308 0.000 0.937 273 K CB 0.425 32.829 32.500 -0.159 0.000 1.002 273 K HN 0.721 nan 8.250 nan 0.000 0.469 274 W N 1.776 123.106 121.300 0.050 0.000 2.170 274 W HA 0.119 4.778 4.660 -0.000 0.000 0.336 274 W C 0.690 177.260 176.519 0.085 0.000 1.283 274 W CA -0.275 57.118 57.345 0.080 0.000 1.224 274 W CB 0.097 29.581 29.460 0.040 0.000 1.132 274 W HN 0.148 nan 8.180 nan 0.000 0.571 275 R N 2.495 123.210 120.500 0.359 0.000 2.868 275 R HA 0.128 4.468 4.340 -0.000 0.000 0.289 275 R C 1.020 177.354 176.300 0.056 0.000 1.443 275 R CA -0.484 55.712 56.100 0.159 0.000 1.651 275 R CB 0.181 30.535 30.300 0.091 0.000 1.242 275 R HN 0.513 nan 8.270 nan 0.000 0.621 276 K N 0.689 121.136 120.400 0.077 0.000 2.211 276 K HA -0.171 4.148 4.320 -0.000 0.000 0.204 276 K C 1.243 177.822 176.600 -0.034 0.000 1.047 276 K CA 1.776 58.074 56.287 0.018 0.000 0.935 276 K CB 0.222 32.734 32.500 0.020 0.000 0.728 276 K HN 0.406 nan 8.250 nan 0.000 0.452 277 D N 0.647 121.024 120.400 -0.039 0.000 2.218 277 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 277 D C 1.746 177.974 176.300 -0.120 0.000 0.976 277 D CA 0.871 54.832 54.000 -0.065 0.000 0.853 277 D CB -0.273 40.498 40.800 -0.048 0.000 0.939 277 D HN 0.017 nan 8.370 nan 0.000 0.481 278 V N 1.144 120.940 119.914 -0.196 0.000 2.453 278 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 278 V C 2.779 178.730 176.094 -0.238 0.000 1.048 278 V CA 0.992 63.105 62.300 -0.311 0.000 1.049 278 V CB -0.466 30.940 31.823 -0.695 0.000 0.672 278 V HN 0.189 nan 8.190 nan 0.000 0.457 279 L N 0.210 121.327 121.223 -0.176 0.000 2.093 279 L HA -0.088 4.251 4.340 -0.000 0.000 0.208 279 L C 2.744 179.559 176.870 -0.093 0.000 1.085 279 L CA 1.433 56.207 54.840 -0.110 0.000 0.755 279 L CB -0.898 41.127 42.059 -0.057 0.000 0.904 279 L HN 0.338 nan 8.230 nan 0.000 0.435 280 A N 0.384 123.153 122.820 -0.086 0.000 1.902 280 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 280 A C 2.562 180.095 177.584 -0.085 0.000 1.181 280 A CA 1.720 53.713 52.037 -0.074 0.000 0.623 280 A CB -0.653 18.309 19.000 -0.064 0.000 0.818 280 A HN 0.382 nan 8.150 nan 0.000 0.443 281 A N -0.231 122.529 122.820 -0.100 0.000 1.930 281 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 281 A C 2.477 180.000 177.584 -0.103 0.000 1.175 281 A CA 1.968 53.945 52.037 -0.100 0.000 0.627 281 A CB -0.913 18.021 19.000 -0.110 0.000 0.815 281 A HN 0.999 nan 8.150 nan 0.000 0.443 282 A N -0.065 122.685 122.820 -0.117 0.000 1.898 282 A HA 0.196 4.516 4.320 -0.000 0.000 0.216 282 A C 2.511 180.044 177.584 -0.086 0.000 1.181 282 A CA 1.954 53.922 52.037 -0.115 0.000 0.620 282 A CB -1.052 17.873 19.000 -0.125 0.000 0.819 282 A HN 1.051 nan 8.150 nan 0.000 0.442 283 A N -0.152 122.623 122.820 -0.076 0.000 1.908 283 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 283 A C 2.143 179.698 177.584 -0.048 0.000 1.181 283 A CA 2.153 54.158 52.037 -0.054 0.000 0.627 283 A CB -0.475 18.496 19.000 -0.048 0.000 0.818 283 A HN 0.564 nan 8.150 nan 0.000 0.445 284 K N -0.371 119.988 120.400 -0.068 0.000 2.057 284 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 284 K C 1.811 178.378 176.600 -0.055 0.000 1.050 284 K CA 1.420 57.662 56.287 -0.075 0.000 0.935 284 K CB -0.299 32.150 32.500 -0.086 0.000 0.715 284 K HN 0.530 nan 8.250 nan 0.000 0.439 285 I N 1.017 121.552 120.570 -0.058 0.000 2.226 285 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 285 I C 2.178 178.277 176.117 -0.030 0.000 1.100 285 I CA 1.268 62.538 61.300 -0.050 0.000 1.374 285 I CB -0.210 37.748 38.000 -0.070 0.000 1.057 285 I HN 0.117 nan 8.210 nan 0.000 0.413 286 V N -2.451 117.447 119.914 -0.027 0.000 3.235 286 V HA 0.013 4.133 4.120 -0.000 0.000 0.259 286 V C 1.977 178.082 176.094 0.018 0.000 1.133 286 V CA 1.362 63.656 62.300 -0.009 0.000 1.128 286 V CB -0.758 31.055 31.823 -0.018 0.000 0.757 286 V HN 0.537 nan 8.190 nan 0.000 0.469 287 T N -2.421 112.156 114.554 0.037 0.000 3.040 287 T HA 0.195 4.545 4.350 -0.000 0.000 0.250 287 T C 0.715 175.497 174.700 0.137 0.000 1.058 287 T CA 0.235 62.404 62.100 0.114 0.000 0.988 287 T CB -0.232 68.750 68.868 0.191 0.000 0.993 287 T HN 0.610 nan 8.240 nan 0.000 0.519 288 E N 1.211 121.442 120.200 0.051 0.000 2.480 288 E HA 0.361 4.711 4.350 -0.000 0.000 0.258 288 E C 1.276 177.919 176.600 0.072 0.000 0.984 288 E CA 1.000 57.420 56.400 0.035 0.000 0.930 288 E CB -0.534 29.163 29.700 -0.005 0.000 0.936 288 E HN 0.525 nan 8.360 nan 0.000 0.466 289 G N 3.636 112.498 108.800 0.104 0.000 2.159 289 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.256 289 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.256 289 G C 0.092 175.068 174.900 0.125 0.000 0.977 289 G CA 0.321 45.483 45.100 0.104 0.000 0.652 289 G HN 0.452 nan 8.290 nan 0.000 0.531 290 K N 0.000 120.514 120.400 0.190 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 290 K CA 0.000 56.358 56.287 0.119 0.000 0.838 290 K CB 0.000 32.560 32.500 0.099 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543