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 3h4j_1_B DATA FIRST_RESID 27 DATA SEQUENCE SKRHIGPYII RETLGEGSFG KVKLATHYKT QQKVALKFIS RQLLKKSDMH DATA SEQUENCE MRVEREISYL KLLRHPHIIK LYDVITTPTD IVMVIEYAGG ELFDYIVEKK DATA SEQUENCE RMTEDEGRRF FQQIICAIEY CHRHKIVHRD LKPENLLLDD NLNVKIADFG DATA SEQUENCE LSNIMTDGNF LKTSCGSPNY AAPEVINGKL YAGPEVDVWS CGIVLYVMLV DATA SEQUENCE GRLPFDDEFI PNLFKKVNSC VYVMPDFLSP GAQSLIRRMI VADPMQRITI DATA SEQUENCE QEIRRDPWFN VNLPDYLRPM EEVQGSYADS RIVSKLGEAM GFSEDYIVEA DATA SEQUENCE LRSDENNEVK EAYNLLHENQ VIQEKLEHHH 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.642 174.600 0.071 0.000 1.055 27 S CA 0.000 58.238 58.200 0.063 0.000 1.107 27 S CB 0.000 63.266 63.200 0.110 0.000 0.593 28 K N 0.354 120.816 120.400 0.103 0.000 2.444 28 K HA 0.322 4.637 4.320 -0.008 0.000 0.193 28 K C 0.989 177.726 176.600 0.228 0.000 1.024 28 K CA 0.790 57.151 56.287 0.123 0.000 1.077 28 K CB -0.124 32.433 32.500 0.095 0.000 0.833 28 K HN 0.536 nan 8.250 nan 0.000 0.517 29 R N -0.584 120.011 120.500 0.158 0.000 3.426 29 R HA -0.133 4.201 4.340 -0.008 0.000 0.478 29 R C -0.913 175.344 176.300 -0.072 0.000 0.673 29 R CA 1.045 57.179 56.100 0.058 0.000 1.455 29 R CB -1.109 29.222 30.300 0.051 0.000 2.122 29 R HN 0.406 nan 8.270 nan 0.000 0.418 30 H N -0.202 118.895 119.070 0.044 0.000 2.797 30 H HA 0.644 5.195 4.556 -0.008 0.000 0.372 30 H C -0.466 174.897 175.328 0.058 0.000 1.168 30 H CA -0.335 55.734 56.048 0.036 0.000 1.163 30 H CB 2.178 31.926 29.762 -0.022 0.000 1.778 30 H HN 0.214 nan 8.280 nan 0.000 0.551 31 I N -0.498 120.182 120.570 0.183 0.000 2.608 31 I HA 0.440 4.605 4.170 -0.008 0.000 0.280 31 I C 0.217 176.411 176.117 0.129 0.000 1.186 31 I CA 0.079 61.462 61.300 0.139 0.000 1.081 31 I CB 0.708 38.788 38.000 0.132 0.000 1.272 31 I HN 0.908 nan 8.210 nan 0.000 0.460 32 G N 7.359 116.185 108.800 0.043 0.000 2.528 32 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.262 32 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.262 32 G C -2.106 172.689 174.900 -0.175 0.000 1.200 32 G CA 0.190 45.275 45.100 -0.026 0.000 0.951 32 G HN 0.539 nan 8.290 nan 0.000 0.566 33 P HA 0.187 nan 4.420 nan 0.000 0.236 33 P C 0.019 176.997 177.300 -0.537 0.000 1.177 33 P CA 0.784 63.555 63.100 -0.548 0.000 0.773 33 P CB 0.010 31.229 31.700 -0.802 0.000 0.878 34 Y N 1.285 121.577 120.300 -0.014 0.000 2.425 34 Y HA 0.243 4.788 4.550 -0.009 0.000 0.347 34 Y C 1.206 177.104 175.900 -0.005 0.000 0.976 34 Y CA -1.324 56.783 58.100 0.012 0.000 1.190 34 Y CB 0.010 38.489 38.460 0.033 0.000 1.136 34 Y HN -0.092 nan 8.280 nan 0.000 0.517 35 I N 3.695 124.305 120.570 0.066 0.000 2.371 35 I HA 0.300 4.465 4.170 -0.008 0.000 0.290 35 I C -0.157 175.930 176.117 -0.050 0.000 1.028 35 I CA -0.713 60.514 61.300 -0.121 0.000 1.345 35 I CB 0.351 38.193 38.000 -0.263 0.000 1.407 35 I HN 0.406 nan 8.210 nan 0.000 0.501 36 I N 6.382 126.918 120.570 -0.056 0.000 3.094 36 I HA -0.025 4.140 4.170 -0.008 0.000 0.291 36 I C 0.952 177.051 176.117 -0.029 0.000 1.250 36 I CA 0.464 61.766 61.300 0.003 0.000 1.401 36 I CB 0.063 38.074 38.000 0.018 0.000 1.343 36 I HN 0.856 nan 8.210 nan 0.000 0.599 37 R N 0.934 121.430 120.500 -0.007 0.000 2.702 37 R HA 0.164 4.499 4.340 -0.008 0.000 0.223 37 R C -0.874 175.420 176.300 -0.010 0.000 0.953 37 R CA 0.179 56.270 56.100 -0.017 0.000 1.068 37 R CB 0.942 31.231 30.300 -0.018 0.000 1.600 37 R HN 0.871 nan 8.270 nan 0.000 0.602 38 E N -1.555 118.645 120.200 -0.001 0.000 2.470 38 E HA 0.050 4.394 4.350 -0.008 0.000 0.287 38 E C -1.412 175.191 176.600 0.006 0.000 1.126 38 E CA -0.672 55.728 56.400 0.001 0.000 0.902 38 E CB 0.507 30.212 29.700 0.009 0.000 1.196 38 E HN -0.074 nan 8.360 nan 0.000 0.430 39 T N 2.072 116.621 114.554 -0.009 0.000 2.743 39 T HA 0.393 4.738 4.350 -0.008 0.000 0.293 39 T C 0.723 175.434 174.700 0.018 0.000 0.945 39 T CA -0.604 61.484 62.100 -0.019 0.000 1.030 39 T CB 0.474 69.294 68.868 -0.079 0.000 0.912 39 T HN 0.555 nan 8.240 nan 0.000 0.483 40 L N 3.977 125.228 121.223 0.047 0.000 2.307 40 L HA 0.445 4.780 4.340 -0.008 0.000 0.211 40 L C 1.507 178.455 176.870 0.130 0.000 1.099 40 L CA 0.317 55.212 54.840 0.092 0.000 0.816 40 L CB -0.244 41.884 42.059 0.116 0.000 0.952 40 L HN 0.926 nan 8.230 nan 0.000 0.455 41 G N -0.936 107.906 108.800 0.069 0.000 2.441 41 G HA2 0.296 4.251 3.960 -0.008 0.000 0.294 41 G HA3 0.296 4.251 3.960 -0.008 0.000 0.294 41 G C -1.753 172.979 174.900 -0.280 0.000 1.393 41 G CA -0.635 44.499 45.100 0.057 0.000 0.796 41 G HN -0.191 nan 8.290 nan 0.000 0.494 42 E N -0.045 119.652 120.200 -0.840 0.000 2.155 42 E HA 0.534 4.878 4.350 -0.008 0.000 0.264 42 E C 0.019 176.449 176.600 -0.283 0.000 0.886 42 E CA -0.521 55.475 56.400 -0.674 0.000 0.752 42 E CB 1.843 30.926 29.700 -1.028 0.000 1.133 42 E HN 0.758 nan 8.360 nan 0.000 0.414 43 G N 0.875 109.631 108.800 -0.072 0.000 2.389 43 G HA2 0.168 4.123 3.960 -0.008 0.000 0.328 43 G HA3 0.168 4.123 3.960 -0.008 0.000 0.328 43 G C 1.021 175.938 174.900 0.029 0.000 1.133 43 G CA -0.091 45.042 45.100 0.054 0.000 0.891 43 G HN 0.438 nan 8.290 nan 0.000 0.485 44 S N 1.416 117.128 115.700 0.020 0.000 2.426 44 S HA -0.289 4.176 4.470 -0.008 0.000 0.253 44 S C 1.596 176.057 174.600 -0.232 0.000 1.104 44 S CA 2.148 60.267 58.200 -0.134 0.000 1.158 44 S CB -0.514 62.555 63.200 -0.218 0.000 1.043 44 S HN 0.473 nan 8.310 nan 0.000 0.443 45 F N 2.057 122.029 119.950 0.037 0.000 2.693 45 F HA 0.512 5.033 4.527 -0.009 0.000 0.303 45 F C 1.315 177.153 175.800 0.063 0.000 1.143 45 F CA 0.484 58.514 58.000 0.049 0.000 1.389 45 F CB 0.352 39.389 39.000 0.062 0.000 1.060 45 F HN 0.587 nan 8.300 nan 0.000 0.535 46 G N -0.318 108.572 108.800 0.151 0.000 2.368 46 G HA2 0.081 4.036 3.960 -0.008 0.000 0.302 46 G HA3 0.081 4.036 3.960 -0.008 0.000 0.302 46 G C -1.315 173.614 174.900 0.048 0.000 1.329 46 G CA -1.349 43.823 45.100 0.120 0.000 0.935 46 G HN -0.057 nan 8.290 nan 0.000 0.590 47 K N -0.890 119.489 120.400 -0.036 0.000 2.168 47 K HA 0.570 4.885 4.320 -0.008 0.000 0.258 47 K C -0.348 176.287 176.600 0.058 0.000 1.010 47 K CA -0.489 55.731 56.287 -0.112 0.000 0.929 47 K CB 1.760 34.084 32.500 -0.294 0.000 0.998 47 K HN 0.268 nan 8.250 nan 0.000 0.479 48 V N 3.265 123.205 119.914 0.043 0.000 2.350 48 V HA 0.227 4.342 4.120 -0.008 0.000 0.285 48 V C -0.455 175.702 176.094 0.105 0.000 1.014 48 V CA -0.698 61.683 62.300 0.135 0.000 0.831 48 V CB 1.059 32.949 31.823 0.112 0.000 1.000 48 V HN 0.654 nan 8.190 nan 0.000 0.433 49 K N 3.743 124.246 120.400 0.173 0.000 2.208 49 K HA 0.684 4.999 4.320 -0.008 0.000 0.247 49 K C -1.022 175.646 176.600 0.112 0.000 0.953 49 K CA -0.979 55.380 56.287 0.121 0.000 0.837 49 K CB 2.538 35.125 32.500 0.145 0.000 1.131 49 K HN 0.446 nan 8.250 nan 0.000 0.431 50 L N 1.675 122.941 121.223 0.072 0.000 2.289 50 L HA 0.615 4.950 4.340 -0.008 0.000 0.285 50 L C -1.068 175.817 176.870 0.025 0.000 1.049 50 L CA 0.242 55.106 54.840 0.040 0.000 0.804 50 L CB 1.087 43.152 42.059 0.011 0.000 1.195 50 L HN 0.800 nan 8.230 nan 0.000 0.428 51 A N 2.506 125.334 122.820 0.014 0.000 2.566 51 A HA 0.853 5.167 4.320 -0.008 0.000 0.292 51 A C -0.762 176.867 177.584 0.074 0.000 1.112 51 A CA -0.048 52.021 52.037 0.054 0.000 0.707 51 A CB 1.707 20.773 19.000 0.111 0.000 1.302 51 A HN 0.762 nan 8.150 nan 0.000 0.409 52 T N -1.338 113.293 114.554 0.129 0.000 2.848 52 T HA 0.492 4.837 4.350 -0.008 0.000 0.285 52 T C -0.330 174.511 174.700 0.236 0.000 0.995 52 T CA -0.473 61.715 62.100 0.148 0.000 0.970 52 T CB 0.897 69.794 68.868 0.048 0.000 0.976 52 T HN 0.791 nan 8.240 nan 0.000 0.441 53 H N 3.687 122.867 119.070 0.182 0.000 3.094 53 H HA -0.046 4.505 4.556 -0.008 0.000 0.320 53 H C 0.991 176.290 175.328 -0.050 0.000 1.000 53 H CA 0.515 56.557 56.048 -0.010 0.000 1.413 53 H CB 0.455 30.165 29.762 -0.087 0.000 1.405 53 H HN 0.959 nan 8.280 nan 0.000 0.586 54 Y N 4.812 124.891 120.300 -0.369 0.000 2.315 54 Y HA -0.176 4.369 4.550 -0.008 0.000 0.288 54 Y C 1.704 177.579 175.900 -0.042 0.000 1.154 54 Y CA 1.555 59.550 58.100 -0.174 0.000 1.229 54 Y CB -0.164 38.175 38.460 -0.202 0.000 0.980 54 Y HN 0.399 nan 8.280 nan 0.000 0.540 55 K N -0.160 119.752 120.400 -0.815 0.000 2.329 55 K HA 0.120 4.435 4.320 -0.008 0.000 0.198 55 K C 1.864 178.363 176.600 -0.168 0.000 1.085 55 K CA 1.374 57.354 56.287 -0.512 0.000 0.961 55 K CB -0.503 31.588 32.500 -0.681 0.000 0.971 55 K HN 0.181 nan 8.250 nan 0.000 0.502 56 T N 0.241 114.785 114.554 -0.016 0.000 2.985 56 T HA 0.008 4.353 4.350 -0.008 0.000 0.266 56 T C -0.059 174.613 174.700 -0.047 0.000 1.076 56 T CA 1.034 63.075 62.100 -0.098 0.000 1.135 56 T CB 0.001 68.684 68.868 -0.309 0.000 0.890 56 T HN 0.287 nan 8.240 nan 0.000 0.480 57 Q N -0.450 119.356 119.800 0.010 0.000 2.340 57 Q HA -0.124 4.211 4.340 -0.008 0.000 0.174 57 Q C 0.063 176.071 176.000 0.014 0.000 0.585 57 Q CA 0.594 56.400 55.803 0.006 0.000 1.358 57 Q CB -1.351 27.374 28.738 -0.022 0.000 1.286 57 Q HN 0.363 nan 8.270 nan 0.000 0.940 58 Q N 1.717 121.532 119.800 0.025 0.000 2.264 58 Q HA 0.005 4.340 4.340 -0.008 0.000 0.296 58 Q C -0.128 175.898 176.000 0.043 0.000 1.103 58 Q CA 0.918 56.734 55.803 0.021 0.000 0.967 58 Q CB 0.313 29.052 28.738 0.002 0.000 1.090 58 Q HN 0.223 nan 8.270 nan 0.000 0.379 59 K N 0.473 120.841 120.400 -0.053 0.000 2.234 59 K HA 0.397 4.712 4.320 -0.008 0.000 0.251 59 K C -0.211 176.366 176.600 -0.039 0.000 1.011 59 K CA -0.192 56.000 56.287 -0.159 0.000 0.889 59 K CB 0.746 32.925 32.500 -0.535 0.000 1.011 59 K HN 0.365 nan 8.250 nan 0.000 0.505 60 V N -0.485 119.406 119.914 -0.039 0.000 3.234 60 V HA 0.496 4.611 4.120 -0.008 0.000 0.280 60 V C -1.937 174.175 176.094 0.030 0.000 1.580 60 V CA -0.827 61.490 62.300 0.028 0.000 1.032 60 V CB 2.210 33.939 31.823 -0.158 0.000 1.203 60 V HN 0.825 nan 8.190 nan 0.000 0.459 61 A N 4.595 127.440 122.820 0.042 0.000 2.287 61 A HA 0.828 5.143 4.320 -0.008 0.000 0.317 61 A C -0.968 176.599 177.584 -0.029 0.000 1.220 61 A CA -0.430 51.634 52.037 0.045 0.000 0.835 61 A CB 0.675 19.711 19.000 0.061 0.000 1.180 61 A HN 0.788 nan 8.150 nan 0.000 0.500 62 L N 2.961 124.195 121.223 0.020 0.000 2.268 62 L HA 0.327 4.662 4.340 -0.008 0.000 0.289 62 L C 0.445 177.379 176.870 0.106 0.000 1.064 62 L CA -0.330 54.514 54.840 0.007 0.000 0.824 62 L CB 0.892 43.006 42.059 0.091 0.000 1.202 62 L HN 0.773 nan 8.230 nan 0.000 0.433 63 K N 3.923 124.329 120.400 0.009 0.000 2.262 63 K HA 0.346 4.661 4.320 -0.008 0.000 0.282 63 K C -0.945 175.679 176.600 0.041 0.000 1.066 63 K CA -0.389 55.959 56.287 0.101 0.000 0.901 63 K CB 0.586 33.134 32.500 0.080 0.000 1.089 63 K HN 0.145 nan 8.250 nan 0.000 0.476 64 F N 5.490 125.467 119.950 0.045 0.000 2.424 64 F HA 0.344 4.866 4.527 -0.009 0.000 0.356 64 F C 0.163 176.013 175.800 0.083 0.000 1.110 64 F CA -0.423 57.609 58.000 0.054 0.000 1.161 64 F CB 0.706 39.732 39.000 0.043 0.000 1.115 64 F HN 0.315 nan 8.300 nan 0.000 0.507 65 I N 2.723 123.393 120.570 0.165 0.000 2.410 65 I HA 0.160 4.325 4.170 -0.008 0.000 0.286 65 I C -0.031 176.187 176.117 0.167 0.000 1.009 65 I CA -0.721 60.674 61.300 0.158 0.000 1.111 65 I CB 1.770 39.781 38.000 0.019 0.000 1.262 65 I HN 0.424 nan 8.210 nan 0.000 0.443 66 S N 5.510 121.347 115.700 0.227 0.000 2.488 66 S HA 0.188 4.653 4.470 -0.008 0.000 0.278 66 S C 1.296 175.990 174.600 0.157 0.000 1.259 66 S CA -0.200 58.115 58.200 0.192 0.000 1.061 66 S CB 0.426 63.743 63.200 0.196 0.000 0.910 66 S HN 0.600 nan 8.310 nan 0.000 0.491 67 R N 3.110 123.679 120.500 0.115 0.000 2.148 67 R HA -0.098 4.237 4.340 -0.008 0.000 0.223 67 R C 2.250 178.595 176.300 0.075 0.000 1.088 67 R CA 1.535 57.688 56.100 0.088 0.000 0.985 67 R CB -0.161 30.174 30.300 0.059 0.000 0.880 67 R HN 0.733 nan 8.270 nan 0.000 0.451 68 Q N 0.736 120.585 119.800 0.082 0.000 1.921 68 Q HA -0.183 4.152 4.340 -0.008 0.000 0.208 68 Q C 1.954 178.013 176.000 0.099 0.000 0.994 68 Q CA 1.411 57.256 55.803 0.070 0.000 0.857 68 Q CB -0.448 28.330 28.738 0.067 0.000 0.925 68 Q HN 0.104 nan 8.270 nan 0.000 0.421 69 L N 0.491 121.801 121.223 0.144 0.000 2.197 69 L HA -0.216 4.119 4.340 -0.008 0.000 0.215 69 L C 2.181 179.220 176.870 0.282 0.000 1.095 69 L CA 1.470 56.436 54.840 0.209 0.000 0.764 69 L CB -0.701 41.522 42.059 0.272 0.000 0.897 69 L HN 0.268 nan 8.230 nan 0.000 0.436 70 L N -0.968 120.387 121.223 0.220 0.000 1.976 70 L HA -0.268 4.067 4.340 -0.008 0.000 0.209 70 L C 2.606 179.554 176.870 0.129 0.000 1.071 70 L CA 1.498 56.432 54.840 0.157 0.000 0.746 70 L CB -0.356 41.786 42.059 0.139 0.000 0.890 70 L HN 0.246 nan 8.230 nan 0.000 0.432 71 K N -0.095 120.345 120.400 0.068 0.000 2.020 71 K HA -0.266 4.049 4.320 -0.008 0.000 0.212 71 K C 2.088 178.722 176.600 0.057 0.000 1.050 71 K CA 1.606 57.909 56.287 0.027 0.000 0.929 71 K CB -0.223 32.273 32.500 -0.007 0.000 0.714 71 K HN 0.192 nan 8.250 nan 0.000 0.443 72 K N 0.579 121.023 120.400 0.074 0.000 2.144 72 K HA -0.134 4.181 4.320 -0.008 0.000 0.209 72 K C 1.505 178.153 176.600 0.081 0.000 1.047 72 K CA 1.575 57.904 56.287 0.071 0.000 0.927 72 K CB -0.081 32.464 32.500 0.074 0.000 0.716 72 K HN 0.048 nan 8.250 nan 0.000 0.454 73 S N 1.181 116.954 115.700 0.120 0.000 2.679 73 S HA 0.011 4.475 4.470 -0.008 0.000 0.233 73 S C -0.427 174.228 174.600 0.092 0.000 0.951 73 S CA -0.042 58.231 58.200 0.123 0.000 0.973 73 S CB 0.055 63.379 63.200 0.207 0.000 0.778 73 S HN 0.234 nan 8.310 nan 0.000 0.477 74 D N 1.384 121.827 120.400 0.071 0.000 2.782 74 D HA -0.160 4.475 4.640 -0.008 0.000 0.231 74 D C -0.419 175.920 176.300 0.065 0.000 1.163 74 D CA 1.005 55.039 54.000 0.057 0.000 0.680 74 D CB -0.487 40.339 40.800 0.043 0.000 1.062 74 D HN 0.295 nan 8.370 nan 0.000 0.425 75 M N -0.480 119.171 119.600 0.085 0.000 2.298 75 M HA 0.078 4.553 4.480 -0.008 0.000 0.255 75 M C 0.066 176.429 176.300 0.105 0.000 1.021 75 M CA -0.303 55.045 55.300 0.080 0.000 0.968 75 M CB 1.657 34.288 32.600 0.051 0.000 2.037 75 M HN 0.178 nan 8.290 nan 0.000 0.478 76 H N 2.973 122.033 119.070 -0.018 0.000 3.950 76 H HA 0.179 4.730 4.556 -0.008 0.000 0.262 76 H C 0.287 175.600 175.328 -0.024 0.000 1.115 76 H CA 0.095 56.121 56.048 -0.036 0.000 1.171 76 H CB 0.735 30.487 29.762 -0.016 0.000 1.477 76 H HN 0.528 nan 8.280 nan 0.000 0.729 77 M N 1.083 120.693 119.600 0.017 0.000 2.123 77 M HA 0.045 4.520 4.480 -0.008 0.000 0.263 77 M C 2.234 178.488 176.300 -0.077 0.000 1.069 77 M CA 1.066 56.352 55.300 -0.024 0.000 1.133 77 M CB -0.865 31.770 32.600 0.059 0.000 1.356 77 M HN 0.216 nan 8.290 nan 0.000 0.415 78 R N -0.367 120.100 120.500 -0.055 0.000 2.120 78 R HA -0.070 4.265 4.340 -0.008 0.000 0.234 78 R C 2.239 178.480 176.300 -0.098 0.000 1.123 78 R CA 0.950 57.016 56.100 -0.058 0.000 0.975 78 R CB -0.239 30.035 30.300 -0.043 0.000 0.866 78 R HN 0.210 nan 8.270 nan 0.000 0.446 79 V N 1.047 120.870 119.914 -0.151 0.000 2.255 79 V HA -0.228 3.887 4.120 -0.008 0.000 0.243 79 V C 2.387 178.369 176.094 -0.187 0.000 1.038 79 V CA 1.919 64.110 62.300 -0.182 0.000 1.008 79 V CB -0.543 31.136 31.823 -0.239 0.000 0.645 79 V HN 0.416 nan 8.190 nan 0.000 0.449 80 E N 1.367 121.380 120.200 -0.311 0.000 2.169 80 E HA -0.350 3.995 4.350 -0.008 0.000 0.202 80 E C 2.212 178.753 176.600 -0.099 0.000 1.016 80 E CA 2.368 58.607 56.400 -0.268 0.000 0.817 80 E CB -0.145 29.304 29.700 -0.417 0.000 0.736 80 E HN 0.757 nan 8.360 nan 0.000 0.462 81 R N 0.180 120.644 120.500 -0.060 0.000 2.128 81 R HA 0.011 4.346 4.340 -0.008 0.000 0.211 81 R C 2.402 178.738 176.300 0.060 0.000 1.067 81 R CA 0.956 57.075 56.100 0.031 0.000 1.010 81 R CB -0.542 29.794 30.300 0.060 0.000 0.922 81 R HN 0.196 nan 8.270 nan 0.000 0.457 82 E N 2.222 122.417 120.200 -0.008 0.000 2.160 82 E HA -0.214 4.131 4.350 -0.008 0.000 0.195 82 E C 1.862 178.481 176.600 0.032 0.000 0.991 82 E CA 1.805 58.186 56.400 -0.031 0.000 0.810 82 E CB -0.239 29.403 29.700 -0.098 0.000 0.742 82 E HN 0.626 nan 8.360 nan 0.000 0.466 83 I N -0.296 120.286 120.570 0.020 0.000 2.480 83 I HA -0.020 4.145 4.170 -0.008 0.000 0.251 83 I C 2.230 178.395 176.117 0.079 0.000 1.124 83 I CA 1.134 62.464 61.300 0.050 0.000 1.444 83 I CB -0.535 37.472 38.000 0.012 0.000 1.098 83 I HN 0.112 nan 8.210 nan 0.000 0.428 84 S N -0.476 115.258 115.700 0.057 0.000 2.507 84 S HA -0.173 4.292 4.470 -0.008 0.000 0.235 84 S C 1.998 176.632 174.600 0.057 0.000 0.988 84 S CA 0.895 59.110 58.200 0.025 0.000 0.944 84 S CB -1.316 61.873 63.200 -0.018 0.000 0.762 84 S HN 0.709 nan 8.310 nan 0.000 0.526 85 Y N 1.887 122.189 120.300 0.004 0.000 2.176 85 Y HA 0.168 4.713 4.550 -0.009 0.000 0.291 85 Y C 2.050 177.969 175.900 0.031 0.000 1.122 85 Y CA 1.003 59.118 58.100 0.024 0.000 1.128 85 Y CB -0.253 38.226 38.460 0.031 0.000 1.005 85 Y HN 0.142 nan 8.280 nan 0.000 0.509 86 L N 0.651 122.102 121.223 0.381 0.000 2.127 86 L HA -0.281 4.054 4.340 -0.008 0.000 0.211 86 L C 2.292 179.255 176.870 0.156 0.000 1.089 86 L CA 1.222 56.235 54.840 0.288 0.000 0.757 86 L CB -0.528 41.666 42.059 0.225 0.000 0.899 86 L HN 0.237 nan 8.230 nan 0.000 0.434 87 K N 0.643 121.099 120.400 0.094 0.000 2.242 87 K HA -0.189 4.126 4.320 -0.008 0.000 0.206 87 K C 1.490 178.096 176.600 0.009 0.000 1.045 87 K CA 1.423 57.733 56.287 0.038 0.000 0.930 87 K CB -0.355 32.143 32.500 -0.003 0.000 0.726 87 K HN 0.492 nan 8.250 nan 0.000 0.462 88 L N -1.529 119.680 121.223 -0.022 0.000 2.965 88 L HA 0.363 4.698 4.340 -0.008 0.000 0.254 88 L C -0.011 176.855 176.870 -0.007 0.000 1.220 88 L CA -0.378 54.433 54.840 -0.048 0.000 1.023 88 L CB 0.045 42.031 42.059 -0.121 0.000 1.355 88 L HN -0.170 nan 8.230 nan 0.000 0.545 89 L N 1.752 123.020 121.223 0.075 0.000 2.265 89 L HA 0.531 4.866 4.340 -0.008 0.000 0.289 89 L C -0.301 176.631 176.870 0.104 0.000 1.033 89 L CA -0.274 54.668 54.840 0.170 0.000 0.814 89 L CB 1.205 43.415 42.059 0.253 0.000 1.203 89 L HN 0.194 nan 8.230 nan 0.000 0.423 90 R N 1.977 122.532 120.500 0.093 0.000 2.639 90 R HA 0.281 4.616 4.340 -0.008 0.000 0.273 90 R C -0.840 175.389 176.300 -0.117 0.000 1.732 90 R CA -0.416 55.673 56.100 -0.017 0.000 1.586 90 R CB 0.111 30.402 30.300 -0.015 0.000 1.263 90 R HN 0.409 nan 8.270 nan 0.000 0.615 91 H N 1.653 120.526 119.070 -0.329 0.000 2.472 91 H HA 0.317 4.868 4.556 -0.009 0.000 0.338 91 H C -1.850 173.277 175.328 -0.335 0.000 1.133 91 H CA -2.324 53.418 56.048 -0.510 0.000 1.216 91 H CB 2.232 31.451 29.762 -0.905 0.000 1.497 91 H HN 0.106 nan 8.280 nan 0.000 0.500 92 P HA -0.084 nan 4.420 nan 0.000 0.225 92 P C 0.235 177.201 177.300 -0.556 0.000 1.148 92 P CA 1.231 63.998 63.100 -0.554 0.000 0.779 92 P CB 0.238 31.509 31.700 -0.716 0.000 0.780 93 H N -1.860 117.372 119.070 0.270 0.000 2.567 93 H HA 0.380 4.931 4.556 -0.008 0.000 0.267 93 H C 0.307 175.670 175.328 0.059 0.000 1.148 93 H CA -0.275 55.874 56.048 0.169 0.000 1.031 93 H CB 0.467 30.346 29.762 0.195 0.000 1.691 93 H HN 0.191 nan 8.280 nan 0.000 0.588 94 I N 1.676 122.283 120.570 0.063 0.000 2.533 94 I HA 0.171 4.335 4.170 -0.008 0.000 0.290 94 I C 0.055 176.155 176.117 -0.028 0.000 1.056 94 I CA -0.849 60.412 61.300 -0.064 0.000 1.057 94 I CB 2.770 40.637 38.000 -0.222 0.000 1.240 94 I HN -0.131 nan 8.210 nan 0.000 0.423 95 I N 5.746 126.345 120.570 0.048 0.000 2.742 95 I HA -0.009 4.156 4.170 -0.008 0.000 0.287 95 I C 0.622 176.756 176.117 0.029 0.000 1.186 95 I CA 0.362 61.684 61.300 0.037 0.000 1.417 95 I CB -0.139 37.908 38.000 0.079 0.000 1.377 95 I HN 0.533 nan 8.210 nan 0.000 0.556 96 K N 5.584 125.870 120.400 -0.190 0.000 2.270 96 K HA 0.267 4.582 4.320 -0.008 0.000 0.276 96 K C -0.387 175.960 176.600 -0.422 0.000 1.023 96 K CA -0.737 55.361 56.287 -0.315 0.000 0.955 96 K CB 1.006 33.133 32.500 -0.623 0.000 0.975 96 K HN 0.264 nan 8.250 nan 0.000 0.471 97 L N 3.879 124.998 121.223 -0.174 0.000 2.259 97 L HA 0.176 4.511 4.340 -0.008 0.000 0.288 97 L C -0.256 176.526 176.870 -0.146 0.000 1.051 97 L CA 0.099 54.880 54.840 -0.097 0.000 0.824 97 L CB 0.222 42.368 42.059 0.145 0.000 1.206 97 L HN 0.582 nan 8.230 nan 0.000 0.429 98 Y N 1.822 122.124 120.300 0.005 0.000 2.337 98 Y HA 0.189 4.734 4.550 -0.009 0.000 0.293 98 Y C 0.787 176.711 175.900 0.040 0.000 1.123 98 Y CA 0.312 58.425 58.100 0.023 0.000 1.201 98 Y CB 0.243 38.717 38.460 0.024 0.000 1.011 98 Y HN 0.634 nan 8.280 nan 0.000 0.545 99 D N -2.434 118.071 120.400 0.175 0.000 2.694 99 D HA 0.363 4.998 4.640 -0.008 0.000 0.260 99 D C -1.814 174.526 176.300 0.066 0.000 1.250 99 D CA -0.378 53.697 54.000 0.124 0.000 0.763 99 D CB 1.743 42.647 40.800 0.173 0.000 1.311 99 D HN -0.326 nan 8.370 nan 0.000 0.420 100 V N 2.276 122.219 119.914 0.047 0.000 2.487 100 V HA 0.577 4.692 4.120 -0.008 0.000 0.298 100 V C -0.143 175.960 176.094 0.015 0.000 1.028 100 V CA -0.576 61.734 62.300 0.016 0.000 0.860 100 V CB 1.589 33.418 31.823 0.011 0.000 0.991 100 V HN 0.435 nan 8.190 nan 0.000 0.427 101 I N 4.268 124.832 120.570 -0.010 0.000 2.410 101 I HA 0.393 4.558 4.170 -0.008 0.000 0.286 101 I C 0.221 176.321 176.117 -0.027 0.000 1.009 101 I CA -0.346 60.952 61.300 -0.003 0.000 1.111 101 I CB 2.369 40.374 38.000 0.009 0.000 1.262 101 I HN 0.713 nan 8.210 nan 0.000 0.443 102 T N 1.778 116.330 114.554 -0.003 0.000 2.799 102 T HA 0.580 4.925 4.350 -0.008 0.000 0.286 102 T C 0.064 174.770 174.700 0.010 0.000 0.973 102 T CA -0.571 61.531 62.100 0.003 0.000 1.035 102 T CB 1.371 70.254 68.868 0.024 0.000 0.932 102 T HN 0.644 nan 8.240 nan 0.000 0.469 103 T N 0.549 115.112 114.554 0.015 0.000 2.942 103 T HA 0.540 4.884 4.350 -0.008 0.000 0.289 103 T C -2.000 172.725 174.700 0.041 0.000 1.044 103 T CA -2.201 59.918 62.100 0.032 0.000 1.023 103 T CB 1.275 70.174 68.868 0.052 0.000 1.123 103 T HN 0.209 nan 8.240 nan 0.000 0.512 104 P HA -0.147 nan 4.420 nan 0.000 0.218 104 P C 1.362 178.690 177.300 0.047 0.000 1.150 104 P CA 1.437 64.559 63.100 0.038 0.000 0.841 104 P CB 0.093 31.814 31.700 0.034 0.000 0.784 105 T N -3.549 111.044 114.554 0.064 0.000 3.000 105 T HA 0.089 4.434 4.350 -0.008 0.000 0.248 105 T C 0.228 174.989 174.700 0.102 0.000 1.034 105 T CA 0.088 62.235 62.100 0.079 0.000 1.060 105 T CB -0.007 68.913 68.868 0.087 0.000 0.983 105 T HN -0.104 nan 8.240 nan 0.000 0.482 106 D N 0.992 121.455 120.400 0.104 0.000 2.581 106 D HA 0.396 5.031 4.640 -0.008 0.000 0.232 106 D C -1.026 175.289 176.300 0.025 0.000 1.143 106 D CA -0.563 53.499 54.000 0.103 0.000 0.881 106 D CB 2.517 43.426 40.800 0.182 0.000 1.500 106 D HN 0.388 nan 8.370 nan 0.000 0.458 107 I N -1.089 119.486 120.570 0.008 0.000 2.339 107 I HA 0.434 4.599 4.170 -0.008 0.000 0.290 107 I C -1.039 175.008 176.117 -0.116 0.000 0.994 107 I CA -0.497 60.784 61.300 -0.032 0.000 1.191 107 I CB 1.475 39.475 38.000 0.000 0.000 1.343 107 I HN -0.030 nan 8.210 nan 0.000 0.458 108 V N 6.903 126.696 119.914 -0.201 0.000 2.357 108 V HA 0.454 4.569 4.120 -0.008 0.000 0.284 108 V C 0.295 176.274 176.094 -0.190 0.000 1.018 108 V CA -0.635 61.458 62.300 -0.345 0.000 0.841 108 V CB 1.118 32.544 31.823 -0.661 0.000 0.991 108 V HN 0.792 nan 8.190 nan 0.000 0.437 109 M N 4.215 123.735 119.600 -0.132 0.000 2.162 109 M HA 0.362 4.837 4.480 -0.008 0.000 0.356 109 M C -0.467 175.771 176.300 -0.104 0.000 1.303 109 M CA -0.324 54.938 55.300 -0.063 0.000 1.116 109 M CB 1.394 34.000 32.600 0.010 0.000 1.632 109 M HN 0.408 nan 8.290 nan 0.000 0.469 110 V N 6.001 125.863 119.914 -0.086 0.000 2.322 110 V HA 0.300 4.415 4.120 -0.008 0.000 0.258 110 V C 0.081 176.122 176.094 -0.089 0.000 1.074 110 V CA -0.162 62.058 62.300 -0.133 0.000 0.909 110 V CB -0.413 31.333 31.823 -0.129 0.000 1.090 110 V HN 0.675 nan 8.190 nan 0.000 0.486 111 I N 3.428 123.901 120.570 -0.161 0.000 2.359 111 I HA 0.305 4.470 4.170 -0.008 0.000 0.294 111 I C 0.769 176.798 176.117 -0.147 0.000 0.987 111 I CA -0.402 60.723 61.300 -0.291 0.000 1.225 111 I CB 1.451 39.165 38.000 -0.476 0.000 1.366 111 I HN 0.605 nan 8.210 nan 0.000 0.466 112 E N 5.342 125.410 120.200 -0.220 0.000 2.502 112 E HA -0.146 4.199 4.350 -0.008 0.000 0.261 112 E C -1.327 175.294 176.600 0.036 0.000 0.974 112 E CA 0.060 56.470 56.400 0.017 0.000 0.936 112 E CB 0.550 30.171 29.700 -0.132 0.000 0.926 112 E HN 0.438 nan 8.360 nan 0.000 0.459 113 Y N 3.239 123.559 120.300 0.032 0.000 2.313 113 Y HA 0.464 5.009 4.550 -0.008 0.000 0.332 113 Y C -0.820 175.092 175.900 0.020 0.000 1.071 113 Y CA -0.323 57.785 58.100 0.013 0.000 1.169 113 Y CB 1.095 39.570 38.460 0.025 0.000 1.192 113 Y HN 0.487 nan 8.280 nan 0.000 0.487 114 A N 4.031 126.330 122.820 -0.869 0.000 2.442 114 A HA 0.508 4.823 4.320 -0.008 0.000 0.284 114 A C 0.434 177.580 177.584 -0.730 0.000 1.058 114 A CA -0.158 51.478 52.037 -0.668 0.000 0.738 114 A CB 0.638 19.486 19.000 -0.252 0.000 1.242 114 A HN 1.090 nan 8.150 nan 0.000 0.421 115 G N 1.367 109.803 108.800 -0.607 0.000 2.880 115 G HA2 0.413 4.368 3.960 -0.008 0.000 0.209 115 G HA3 0.413 4.368 3.960 -0.008 0.000 0.209 115 G C 0.659 175.511 174.900 -0.081 0.000 1.157 115 G CA 0.771 45.721 45.100 -0.250 0.000 0.779 115 G HN 1.178 nan 8.290 nan 0.000 0.539 116 G N -0.883 107.872 108.800 -0.075 0.000 2.509 116 G HA2 0.588 4.543 3.960 -0.008 0.000 0.328 116 G HA3 0.588 4.543 3.960 -0.008 0.000 0.328 116 G C -1.203 173.694 174.900 -0.005 0.000 1.194 116 G CA -0.474 44.618 45.100 -0.015 0.000 0.967 116 G HN 0.041 nan 8.290 nan 0.000 0.488 117 E N 0.286 120.506 120.200 0.034 0.000 2.224 117 E HA 0.177 4.522 4.350 -0.008 0.000 0.265 117 E C 0.819 177.468 176.600 0.081 0.000 0.878 117 E CA -0.706 55.730 56.400 0.060 0.000 0.759 117 E CB 2.511 32.261 29.700 0.083 0.000 1.164 117 E HN 0.318 nan 8.360 nan 0.000 0.414 118 L N 4.824 126.075 121.223 0.046 0.000 2.021 118 L HA -0.203 4.132 4.340 -0.008 0.000 0.215 118 L C 1.562 178.461 176.870 0.049 0.000 1.074 118 L CA 2.049 56.862 54.840 -0.044 0.000 0.760 118 L CB -0.443 41.531 42.059 -0.143 0.000 0.889 118 L HN 0.614 nan 8.230 nan 0.000 0.433 119 F N 0.251 120.200 119.950 -0.001 0.000 2.171 119 F HA -0.198 4.325 4.527 -0.007 0.000 0.300 119 F C 2.305 178.130 175.800 0.042 0.000 1.090 119 F CA 1.670 59.684 58.000 0.024 0.000 1.293 119 F CB -0.720 38.295 39.000 0.025 0.000 1.013 119 F HN 0.210 nan 8.300 nan 0.000 0.486 120 D N -1.129 119.409 120.400 0.229 0.000 2.123 120 D HA -0.260 4.375 4.640 -0.008 0.000 0.196 120 D C 2.016 178.397 176.300 0.135 0.000 0.992 120 D CA 1.331 55.424 54.000 0.155 0.000 0.833 120 D CB -0.669 40.209 40.800 0.131 0.000 0.954 120 D HN 0.340 nan 8.370 nan 0.000 0.455 121 Y N 1.225 121.533 120.300 0.015 0.000 2.242 121 Y HA -0.105 4.439 4.550 -0.009 0.000 0.291 121 Y C 2.158 178.052 175.900 -0.011 0.000 1.137 121 Y CA 0.984 59.087 58.100 0.004 0.000 1.181 121 Y CB -0.280 38.174 38.460 -0.010 0.000 0.989 121 Y HN -0.079 nan 8.280 nan 0.000 0.527 122 I N -0.309 120.237 120.570 -0.040 0.000 2.091 122 I HA -0.321 3.843 4.170 -0.008 0.000 0.239 122 I C 2.542 178.571 176.117 -0.148 0.000 1.061 122 I CA 2.042 63.250 61.300 -0.154 0.000 1.317 122 I CB -0.921 36.932 38.000 -0.245 0.000 1.031 122 I HN 0.301 nan 8.210 nan 0.000 0.401 123 V N -0.753 119.127 119.914 -0.057 0.000 2.759 123 V HA -0.205 3.910 4.120 -0.008 0.000 0.256 123 V C 2.125 178.179 176.094 -0.066 0.000 1.080 123 V CA 1.972 64.252 62.300 -0.033 0.000 1.101 123 V CB -0.456 31.388 31.823 0.035 0.000 0.698 123 V HN 0.517 nan 8.190 nan 0.000 0.477 124 E N -0.099 120.040 120.200 -0.102 0.000 2.076 124 E HA -0.151 4.194 4.350 -0.008 0.000 0.190 124 E C 2.122 178.615 176.600 -0.178 0.000 0.979 124 E CA 0.674 57.010 56.400 -0.107 0.000 0.807 124 E CB -0.088 29.566 29.700 -0.077 0.000 0.761 124 E HN 0.414 nan 8.360 nan 0.000 0.454 125 K N 0.835 121.037 120.400 -0.330 0.000 2.365 125 K HA -0.066 4.249 4.320 -0.008 0.000 0.199 125 K C 0.716 177.200 176.600 -0.194 0.000 1.045 125 K CA 0.548 56.638 56.287 -0.329 0.000 0.962 125 K CB 0.020 32.185 32.500 -0.558 0.000 0.759 125 K HN 0.123 nan 8.250 nan 0.000 0.469 126 K N -0.753 119.550 120.400 -0.161 0.000 1.979 126 K HA -0.302 4.013 4.320 -0.008 0.000 0.143 126 K C 0.367 176.895 176.600 -0.121 0.000 1.185 126 K CA 1.866 58.088 56.287 -0.107 0.000 0.336 126 K CB -0.863 31.583 32.500 -0.090 0.000 0.680 126 K HN 0.218 nan 8.250 nan 0.000 0.783 127 R N 1.513 121.943 120.500 -0.116 0.000 2.254 127 R HA 0.417 4.752 4.340 -0.008 0.000 0.318 127 R C -0.150 176.088 176.300 -0.104 0.000 1.031 127 R CA -0.129 55.905 56.100 -0.109 0.000 0.905 127 R CB 0.696 30.900 30.300 -0.160 0.000 1.050 127 R HN 0.308 nan 8.270 nan 0.000 0.456 128 M N 1.844 121.412 119.600 -0.054 0.000 2.369 128 M HA 0.270 4.745 4.480 -0.008 0.000 0.291 128 M C 0.444 176.737 176.300 -0.012 0.000 1.178 128 M CA -0.544 54.748 55.300 -0.014 0.000 0.996 128 M CB 1.815 34.461 32.600 0.076 0.000 1.472 128 M HN 0.812 nan 8.290 nan 0.000 0.496 129 T N -2.842 111.710 114.554 -0.003 0.000 2.824 129 T HA 0.238 4.583 4.350 -0.008 0.000 0.277 129 T C 0.728 175.447 174.700 0.031 0.000 0.975 129 T CA -0.680 61.419 62.100 -0.002 0.000 0.966 129 T CB 0.824 69.681 68.868 -0.019 0.000 1.054 129 T HN 0.667 nan 8.240 nan 0.000 0.533 130 E N 0.192 120.424 120.200 0.053 0.000 2.106 130 E HA -0.133 4.212 4.350 -0.008 0.000 0.192 130 E C 1.530 178.132 176.600 0.003 0.000 0.984 130 E CA 1.087 57.547 56.400 0.100 0.000 0.806 130 E CB -0.089 29.713 29.700 0.170 0.000 0.750 130 E HN 0.631 nan 8.360 nan 0.000 0.458 131 D N 0.714 121.084 120.400 -0.050 0.000 2.218 131 D HA -0.133 4.502 4.640 -0.008 0.000 0.204 131 D C 1.594 177.806 176.300 -0.147 0.000 0.976 131 D CA 0.962 54.889 54.000 -0.121 0.000 0.853 131 D CB -0.022 40.714 40.800 -0.108 0.000 0.939 131 D HN 0.274 nan 8.370 nan 0.000 0.481 132 E N -0.045 120.092 120.200 -0.104 0.000 2.042 132 E HA 0.022 4.367 4.350 -0.008 0.000 0.189 132 E C 2.235 178.771 176.600 -0.107 0.000 0.974 132 E CA 0.786 57.086 56.400 -0.167 0.000 0.806 132 E CB -0.260 29.407 29.700 -0.054 0.000 0.769 132 E HN 0.214 nan 8.360 nan 0.000 0.451 133 G N 1.405 110.245 108.800 0.067 0.000 2.491 133 G HA2 -0.339 3.616 3.960 -0.008 0.000 0.218 133 G HA3 -0.339 3.616 3.960 -0.008 0.000 0.218 133 G C 1.554 176.561 174.900 0.178 0.000 1.180 133 G CA 0.804 46.019 45.100 0.190 0.000 0.774 133 G HN 0.066 nan 8.290 nan 0.000 0.562 134 R N 0.442 120.974 120.500 0.053 0.000 2.105 134 R HA -0.080 4.255 4.340 -0.008 0.000 0.239 134 R C 2.623 178.853 176.300 -0.117 0.000 1.135 134 R CA 1.533 57.579 56.100 -0.091 0.000 0.967 134 R CB -0.323 29.677 30.300 -0.500 0.000 0.861 134 R HN 0.407 nan 8.270 nan 0.000 0.442 135 R N -0.416 119.969 120.500 -0.192 0.000 2.080 135 R HA -0.171 4.164 4.340 -0.008 0.000 0.236 135 R C 2.072 178.290 176.300 -0.136 0.000 1.137 135 R CA 1.886 57.836 56.100 -0.250 0.000 0.943 135 R CB -0.376 29.694 30.300 -0.383 0.000 0.846 135 R HN 0.118 nan 8.270 nan 0.000 0.431 136 F N 0.105 120.040 119.950 -0.025 0.000 2.102 136 F HA -0.150 4.373 4.527 -0.008 0.000 0.298 136 F C 2.168 177.981 175.800 0.022 0.000 1.105 136 F CA 1.040 59.027 58.000 -0.022 0.000 1.239 136 F CB -1.036 37.982 39.000 0.030 0.000 0.991 136 F HN 0.046 nan 8.300 nan 0.000 0.474 137 F N 1.013 121.064 119.950 0.170 0.000 2.171 137 F HA -0.226 4.296 4.527 -0.007 0.000 0.300 137 F C 2.342 178.221 175.800 0.131 0.000 1.090 137 F CA 1.606 59.698 58.000 0.153 0.000 1.293 137 F CB -0.577 38.550 39.000 0.211 0.000 1.013 137 F HN 0.019 nan 8.300 nan 0.000 0.486 138 Q N -0.393 119.412 119.800 0.009 0.000 2.119 138 Q HA -0.224 4.111 4.340 -0.008 0.000 0.201 138 Q C 2.223 178.179 176.000 -0.073 0.000 0.972 138 Q CA 1.717 57.434 55.803 -0.142 0.000 0.847 138 Q CB -0.243 28.270 28.738 -0.375 0.000 0.903 138 Q HN 0.565 nan 8.270 nan 0.000 0.433 139 Q N 0.201 119.915 119.800 -0.144 0.000 2.084 139 Q HA -0.141 4.194 4.340 -0.008 0.000 0.202 139 Q C 2.040 177.960 176.000 -0.133 0.000 0.978 139 Q CA 1.136 56.762 55.803 -0.295 0.000 0.844 139 Q CB -0.017 28.274 28.738 -0.744 0.000 0.898 139 Q HN 0.417 nan 8.270 nan 0.000 0.426 140 I N 0.223 120.723 120.570 -0.117 0.000 2.233 140 I HA -0.238 3.926 4.170 -0.008 0.000 0.243 140 I C 2.044 178.064 176.117 -0.162 0.000 1.093 140 I CA 0.624 61.861 61.300 -0.105 0.000 1.380 140 I CB -0.222 37.730 38.000 -0.081 0.000 1.067 140 I HN 0.221 nan 8.210 nan 0.000 0.413 141 I N 0.628 121.039 120.570 -0.264 0.000 2.208 141 I HA -0.305 3.860 4.170 -0.008 0.000 0.245 141 I C 2.642 178.682 176.117 -0.128 0.000 1.097 141 I CA 1.547 62.689 61.300 -0.264 0.000 1.363 141 I CB -1.157 36.644 38.000 -0.332 0.000 1.051 141 I HN 0.385 nan 8.210 nan 0.000 0.413 142 C N 0.554 119.848 119.300 -0.010 0.000 2.450 142 C HA -0.007 4.447 4.460 -0.008 0.000 0.279 142 C C 3.095 178.056 174.990 -0.048 0.000 1.335 142 C CA 0.658 59.711 59.018 0.059 0.000 1.749 142 C CB -1.117 26.731 27.740 0.181 0.000 1.963 142 C HN 0.578 nan 8.230 nan 0.000 0.501 143 A N 1.283 124.008 122.820 -0.158 0.000 1.877 143 A HA -0.133 4.182 4.320 -0.008 0.000 0.216 143 A C 2.039 179.470 177.584 -0.256 0.000 1.186 143 A CA 1.804 53.577 52.037 -0.439 0.000 0.620 143 A CB -0.695 18.172 19.000 -0.221 0.000 0.822 143 A HN 0.709 nan 8.150 nan 0.000 0.443 144 I N -2.111 118.345 120.570 -0.191 0.000 2.928 144 I HA -0.069 4.096 4.170 -0.008 0.000 0.266 144 I C 1.891 177.799 176.117 -0.349 0.000 1.234 144 I CA 1.923 63.089 61.300 -0.224 0.000 1.483 144 I CB -0.266 37.585 38.000 -0.249 0.000 1.097 144 I HN 0.515 nan 8.210 nan 0.000 0.455 145 E N 0.954 121.015 120.200 -0.232 0.000 2.152 145 E HA -0.284 4.061 4.350 -0.008 0.000 0.192 145 E C 2.063 178.691 176.600 0.046 0.000 0.983 145 E CA 0.996 57.310 56.400 -0.142 0.000 0.818 145 E CB -0.385 29.278 29.700 -0.062 0.000 0.758 145 E HN 0.719 nan 8.360 nan 0.000 0.467 146 Y N 0.590 120.862 120.300 -0.047 0.000 2.352 146 Y HA -0.174 4.371 4.550 -0.008 0.000 0.292 146 Y C 2.057 178.075 175.900 0.196 0.000 1.136 146 Y CA 1.327 59.490 58.100 0.105 0.000 1.227 146 Y CB -0.233 38.249 38.460 0.037 0.000 0.991 146 Y HN 0.164 nan 8.280 nan 0.000 0.545 147 C N -0.278 119.164 119.300 0.236 0.000 2.675 147 C HA -0.114 4.341 4.460 -0.008 0.000 0.285 147 C C 2.470 177.592 174.990 0.219 0.000 1.282 147 C CA 1.241 60.393 59.018 0.223 0.000 1.708 147 C CB -1.425 26.434 27.740 0.198 0.000 2.134 147 C HN 0.618 nan 8.230 nan 0.000 0.494 148 H N 0.219 119.316 119.070 0.046 0.000 2.407 148 H HA -0.272 4.279 4.556 -0.008 0.000 0.293 148 H C 2.460 177.766 175.328 -0.036 0.000 1.122 148 H CA 1.839 57.891 56.048 0.007 0.000 1.232 148 H CB -0.192 29.569 29.762 -0.002 0.000 1.361 148 H HN 0.453 nan 8.280 nan 0.000 0.498 149 R N 0.505 121.036 120.500 0.052 0.000 2.193 149 R HA -0.085 4.250 4.340 -0.008 0.000 0.213 149 R C 0.438 176.502 176.300 -0.394 0.000 1.055 149 R CA 1.152 57.140 56.100 -0.187 0.000 0.995 149 R CB 0.208 30.335 30.300 -0.288 0.000 0.893 149 R HN 0.463 nan 8.270 nan 0.000 0.459 150 H N -0.224 118.830 119.070 -0.026 0.000 2.512 150 H HA 0.285 4.836 4.556 -0.009 0.000 0.276 150 H C -0.552 174.834 175.328 0.096 0.000 1.126 150 H CA -0.308 55.737 56.048 -0.006 0.000 1.060 150 H CB 0.682 30.370 29.762 -0.125 0.000 1.646 150 H HN 0.032 nan 8.280 nan 0.000 0.571 151 K N 0.482 120.957 120.400 0.125 0.000 3.078 151 K HA -0.205 4.109 4.320 -0.008 0.000 0.261 151 K C -0.722 175.927 176.600 0.082 0.000 0.947 151 K CA 0.367 56.709 56.287 0.092 0.000 0.702 151 K CB -1.626 30.918 32.500 0.074 0.000 1.318 151 K HN 0.293 nan 8.250 nan 0.000 0.473 152 I N -0.448 120.192 120.570 0.116 0.000 2.664 152 I HA 0.049 4.214 4.170 -0.008 0.000 0.308 152 I C 1.465 177.610 176.117 0.047 0.000 0.984 152 I CA -0.578 60.748 61.300 0.044 0.000 1.213 152 I CB 1.540 39.632 38.000 0.155 0.000 1.379 152 I HN -0.020 nan 8.210 nan 0.000 0.501 153 V N -0.041 119.863 119.914 -0.015 0.000 3.271 153 V HA 0.173 4.288 4.120 -0.008 0.000 0.327 153 V C 0.800 176.912 176.094 0.029 0.000 1.389 153 V CA -0.215 62.089 62.300 0.006 0.000 1.156 153 V CB -1.647 30.149 31.823 -0.046 0.000 1.103 153 V HN 0.740 nan 8.190 nan 0.000 0.453 154 H N 2.628 121.685 119.070 -0.021 0.000 3.775 154 H HA 0.215 4.766 4.556 -0.008 0.000 0.200 154 H C 1.398 176.738 175.328 0.019 0.000 1.655 154 H CA -0.055 55.973 56.048 -0.033 0.000 1.359 154 H CB 0.008 29.753 29.762 -0.027 0.000 1.643 154 H HN 0.629 nan 8.280 nan 0.000 0.706 155 R N -0.678 119.909 120.500 0.145 0.000 2.613 155 R HA 0.196 4.531 4.340 -0.008 0.000 0.361 155 R C -0.722 175.654 176.300 0.127 0.000 1.072 155 R CA -0.541 55.642 56.100 0.139 0.000 1.089 155 R CB 0.322 30.704 30.300 0.137 0.000 1.343 155 R HN 0.171 nan 8.270 nan 0.000 0.571 156 D N 1.619 122.096 120.400 0.128 0.000 2.325 156 D HA 0.181 4.816 4.640 -0.008 0.000 0.251 156 D C -0.578 175.794 176.300 0.120 0.000 1.196 156 D CA 0.101 54.185 54.000 0.139 0.000 0.866 156 D CB 1.009 41.868 40.800 0.098 0.000 1.101 156 D HN 0.200 nan 8.370 nan 0.000 0.476 157 L N 4.322 125.612 121.223 0.112 0.000 2.502 157 L HA 0.299 4.634 4.340 -0.008 0.000 0.247 157 L C 0.106 177.032 176.870 0.094 0.000 1.180 157 L CA -0.538 54.367 54.840 0.107 0.000 0.956 157 L CB 0.106 42.231 42.059 0.111 0.000 1.282 157 L HN 0.031 nan 8.230 nan 0.000 0.470 158 K N 0.767 121.202 120.400 0.057 0.000 2.295 158 K HA 0.487 4.801 4.320 -0.008 0.000 0.239 158 K C -1.871 174.694 176.600 -0.058 0.000 0.991 158 K CA -1.986 54.292 56.287 -0.015 0.000 0.845 158 K CB 1.639 34.114 32.500 -0.042 0.000 1.197 158 K HN -0.216 nan 8.250 nan 0.000 0.441 159 P HA -0.260 nan 4.420 nan 0.000 0.218 159 P C 0.585 177.837 177.300 -0.080 0.000 1.150 159 P CA 1.718 64.609 63.100 -0.349 0.000 0.841 159 P CB 0.224 31.460 31.700 -0.773 0.000 0.784 160 E N -1.213 118.952 120.200 -0.058 0.000 2.152 160 E HA -0.108 4.237 4.350 -0.008 0.000 0.192 160 E C 1.519 178.149 176.600 0.050 0.000 0.983 160 E CA 0.755 57.158 56.400 0.005 0.000 0.818 160 E CB -0.774 28.929 29.700 0.006 0.000 0.758 160 E HN 0.382 nan 8.360 nan 0.000 0.467 161 N N 0.942 119.679 118.700 0.061 0.000 2.446 161 N HA 0.015 4.750 4.740 -0.008 0.000 0.179 161 N C 0.301 175.877 175.510 0.110 0.000 1.054 161 N CA 0.476 53.588 53.050 0.102 0.000 0.905 161 N CB 0.343 38.895 38.487 0.108 0.000 0.973 161 N HN 0.205 nan 8.380 nan 0.000 0.448 162 L N 2.791 124.077 121.223 0.105 0.000 2.389 162 L HA 0.293 4.628 4.340 -0.008 0.000 0.265 162 L C 0.277 177.193 176.870 0.076 0.000 1.167 162 L CA -0.130 54.775 54.840 0.108 0.000 1.045 162 L CB -0.034 42.127 42.059 0.171 0.000 1.351 162 L HN -0.099 nan 8.230 nan 0.000 0.419 163 L N 2.524 123.779 121.223 0.054 0.000 2.488 163 L HA 0.564 4.899 4.340 -0.008 0.000 0.249 163 L C -0.101 176.762 176.870 -0.011 0.000 1.151 163 L CA -0.744 54.107 54.840 0.019 0.000 0.806 163 L CB 1.089 43.150 42.059 0.003 0.000 1.261 163 L HN 0.375 nan 8.230 nan 0.000 0.484 164 L N 0.202 121.406 121.223 -0.032 0.000 2.445 164 L HA 0.321 4.656 4.340 -0.008 0.000 0.262 164 L C -1.149 175.696 176.870 -0.042 0.000 0.974 164 L CA -0.776 54.040 54.840 -0.041 0.000 0.822 164 L CB 2.458 44.467 42.059 -0.083 0.000 1.339 164 L HN 0.682 nan 8.230 nan 0.000 0.409 165 D N -0.363 120.028 120.400 -0.016 0.000 2.564 165 D HA 0.117 4.752 4.640 -0.008 0.000 0.273 165 D C 0.412 176.711 176.300 -0.002 0.000 1.192 165 D CA -0.446 53.543 54.000 -0.018 0.000 1.080 165 D CB 0.480 41.282 40.800 0.003 0.000 1.160 165 D HN 0.622 nan 8.370 nan 0.000 0.607 166 D N -1.692 118.719 120.400 0.017 0.000 2.350 166 D HA -0.133 4.502 4.640 -0.008 0.000 0.216 166 D C 0.653 176.958 176.300 0.009 0.000 0.968 166 D CA 0.521 54.534 54.000 0.022 0.000 0.894 166 D CB -0.385 40.440 40.800 0.041 0.000 0.909 166 D HN 0.201 nan 8.370 nan 0.000 0.520 167 N N -0.040 118.665 118.700 0.009 0.000 2.270 167 N HA 0.069 4.804 4.740 -0.008 0.000 0.198 167 N C 0.001 175.515 175.510 0.006 0.000 1.117 167 N CA -0.017 53.035 53.050 0.004 0.000 0.845 167 N CB 0.688 39.179 38.487 0.008 0.000 0.980 167 N HN 0.001 nan 8.380 nan 0.000 0.486 168 L N 0.432 121.654 121.223 -0.001 0.000 3.865 168 L HA -0.222 4.112 4.340 -0.008 0.000 0.408 168 L C -0.619 176.350 176.870 0.164 0.000 1.209 168 L CA 0.487 55.334 54.840 0.012 0.000 0.940 168 L CB -2.328 39.693 42.059 -0.064 0.000 1.971 168 L HN 0.189 nan 8.230 nan 0.000 0.899 169 N N -0.594 118.187 118.700 0.134 0.000 2.479 169 N HA 0.436 5.170 4.740 -0.008 0.000 0.285 169 N C 0.205 175.834 175.510 0.199 0.000 1.075 169 N CA -0.370 52.817 53.050 0.227 0.000 0.967 169 N CB 1.789 40.421 38.487 0.242 0.000 1.137 169 N HN -0.030 nan 8.380 nan 0.000 0.472 170 V N 3.011 123.045 119.914 0.200 0.000 2.637 170 V HA 0.064 4.179 4.120 -0.008 0.000 0.296 170 V C 0.344 176.561 176.094 0.206 0.000 1.046 170 V CA 0.188 62.548 62.300 0.101 0.000 1.066 170 V CB 0.442 32.271 31.823 0.009 0.000 0.968 170 V HN 0.416 nan 8.190 nan 0.000 0.483 171 K N 5.810 126.277 120.400 0.111 0.000 2.604 171 K HA 0.501 4.816 4.320 -0.008 0.000 0.247 171 K C -0.767 175.886 176.600 0.088 0.000 0.956 171 K CA -0.336 56.011 56.287 0.099 0.000 0.896 171 K CB 1.888 34.416 32.500 0.047 0.000 1.131 171 K HN 0.498 nan 8.250 nan 0.000 0.440 172 I N 2.125 122.747 120.570 0.087 0.000 2.471 172 I HA 0.170 4.334 4.170 -0.008 0.000 0.286 172 I C 0.305 176.535 176.117 0.189 0.000 1.079 172 I CA -0.288 61.074 61.300 0.102 0.000 1.398 172 I CB 1.012 39.044 38.000 0.052 0.000 1.403 172 I HN 0.470 nan 8.210 nan 0.000 0.530 173 A N 5.836 128.816 122.820 0.267 0.000 2.311 173 A HA 0.539 4.854 4.320 -0.008 0.000 0.306 173 A C -0.872 176.948 177.584 0.394 0.000 1.189 173 A CA -0.605 51.699 52.037 0.444 0.000 0.791 173 A CB 0.594 19.775 19.000 0.301 0.000 1.172 173 A HN 0.657 nan 8.150 nan 0.000 0.481 174 D N 2.783 123.390 120.400 0.345 0.000 2.513 174 D HA 0.317 4.952 4.640 -0.008 0.000 0.295 174 D C -1.037 174.934 176.300 -0.547 0.000 1.202 174 D CA 0.297 54.176 54.000 -0.202 0.000 0.849 174 D CB 0.280 40.793 40.800 -0.479 0.000 1.116 174 D HN 0.428 nan 8.370 nan 0.000 0.502 175 F N -0.079 119.845 119.950 -0.043 0.000 2.814 175 F HA 0.255 4.777 4.527 -0.009 0.000 0.326 175 F C 1.489 177.298 175.800 0.014 0.000 1.159 175 F CA -0.693 57.293 58.000 -0.023 0.000 1.234 175 F CB 1.122 40.135 39.000 0.021 0.000 1.016 175 F HN 0.289 nan 8.300 nan 0.000 0.510 176 G N 1.587 110.458 108.800 0.117 0.000 2.393 176 G HA2 -0.296 3.659 3.960 -0.008 0.000 0.299 176 G HA3 -0.296 3.659 3.960 -0.008 0.000 0.299 176 G C 0.572 175.567 174.900 0.160 0.000 0.990 176 G CA 0.444 45.614 45.100 0.118 0.000 1.118 176 G HN 0.534 nan 8.290 nan 0.000 0.513 177 L N -0.489 120.836 121.223 0.170 0.000 2.640 177 L HA 0.277 4.611 4.340 -0.008 0.000 0.230 177 L C 1.888 178.844 176.870 0.143 0.000 1.123 177 L CA 0.408 55.346 54.840 0.162 0.000 0.900 177 L CB -0.059 42.095 42.059 0.158 0.000 1.146 177 L HN 0.574 nan 8.230 nan 0.000 0.484 178 S N 0.880 116.654 115.700 0.124 0.000 3.736 178 S HA -0.320 4.145 4.470 -0.008 0.000 0.627 178 S C 0.846 175.497 174.600 0.086 0.000 2.426 178 S CA 1.761 60.022 58.200 0.101 0.000 4.022 178 S CB -0.549 62.728 63.200 0.127 0.000 0.237 178 S HN 0.540 nan 8.310 nan 0.000 0.967 179 N N 1.493 120.236 118.700 0.072 0.000 2.380 179 N HA 0.402 5.137 4.740 -0.008 0.000 0.255 179 N C 1.125 176.680 175.510 0.076 0.000 1.158 179 N CA 0.179 53.263 53.050 0.056 0.000 0.878 179 N CB -0.451 38.051 38.487 0.026 0.000 1.138 179 N HN 0.466 nan 8.380 nan 0.000 0.509 180 I N 0.090 120.729 120.570 0.115 0.000 2.179 180 I HA -0.237 3.928 4.170 -0.008 0.000 0.242 180 I C 2.015 178.199 176.117 0.112 0.000 1.088 180 I CA 1.096 62.482 61.300 0.143 0.000 1.357 180 I CB -0.052 38.054 38.000 0.176 0.000 1.051 180 I HN 0.210 nan 8.210 nan 0.000 0.409 181 M N -0.638 119.012 119.600 0.084 0.000 2.394 181 M HA -0.132 4.342 4.480 -0.008 0.000 0.264 181 M C 2.272 178.596 176.300 0.039 0.000 1.073 181 M CA 1.496 56.831 55.300 0.058 0.000 1.111 181 M CB -0.702 31.888 32.600 -0.016 0.000 1.401 181 M HN 0.356 nan 8.290 nan 0.000 0.448 182 T N -0.962 113.616 114.554 0.040 0.000 2.988 182 T HA -0.037 4.308 4.350 -0.008 0.000 0.240 182 T C 1.383 176.113 174.700 0.051 0.000 1.014 182 T CA 1.039 63.161 62.100 0.038 0.000 1.155 182 T CB 0.248 69.137 68.868 0.034 0.000 0.872 182 T HN 0.151 nan 8.240 nan 0.000 0.440 183 D N -0.684 119.745 120.400 0.049 0.000 2.394 183 D HA 0.269 4.904 4.640 -0.008 0.000 0.226 183 D C 1.580 177.907 176.300 0.045 0.000 0.990 183 D CA 1.353 55.376 54.000 0.039 0.000 0.902 183 D CB 0.382 41.194 40.800 0.020 0.000 1.038 183 D HN 0.604 nan 8.370 nan 0.000 0.499 184 G N 0.919 109.760 108.800 0.069 0.000 2.194 184 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.236 184 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.236 184 G C 0.343 175.289 174.900 0.077 0.000 0.987 184 G CA 0.208 45.370 45.100 0.104 0.000 0.635 184 G HN 0.377 nan 8.290 nan 0.000 0.520 185 N N 1.186 119.878 118.700 -0.013 0.000 2.448 185 N HA 0.398 5.133 4.740 -0.008 0.000 0.250 185 N C 1.113 176.545 175.510 -0.130 0.000 1.136 185 N CA -0.661 52.289 53.050 -0.167 0.000 0.953 185 N CB -0.457 37.955 38.487 -0.126 0.000 1.251 185 N HN 0.439 nan 8.380 nan 0.000 0.502 186 F N 1.877 121.848 119.950 0.034 0.000 2.804 186 F HA 0.295 4.817 4.527 -0.008 0.000 0.303 186 F C 0.521 176.342 175.800 0.034 0.000 1.154 186 F CA -0.242 57.781 58.000 0.038 0.000 1.401 186 F CB -0.029 38.994 39.000 0.038 0.000 1.106 186 F HN 0.238 nan 8.300 nan 0.000 0.568 187 L N 0.494 121.591 121.223 -0.210 0.000 2.965 187 L HA 0.301 4.636 4.340 -0.008 0.000 0.254 187 L C 0.260 177.111 176.870 -0.032 0.000 1.220 187 L CA -0.492 54.302 54.840 -0.076 0.000 1.023 187 L CB -0.103 41.859 42.059 -0.162 0.000 1.355 187 L HN -0.103 nan 8.230 nan 0.000 0.545 188 K N 1.137 121.529 120.400 -0.013 0.000 2.322 188 K HA 0.348 4.663 4.320 -0.008 0.000 0.283 188 K C -0.233 176.397 176.600 0.049 0.000 1.042 188 K CA 0.377 56.670 56.287 0.011 0.000 0.958 188 K CB 1.017 33.520 32.500 0.005 0.000 0.984 188 K HN -0.101 nan 8.250 nan 0.000 0.473 189 T N 2.018 116.623 114.554 0.085 0.000 2.896 189 T HA 0.714 5.059 4.350 -0.008 0.000 0.297 189 T C -1.478 173.310 174.700 0.146 0.000 1.108 189 T CA -0.499 61.676 62.100 0.125 0.000 1.004 189 T CB 0.793 69.763 68.868 0.170 0.000 1.159 189 T HN 0.734 nan 8.240 nan 0.000 0.499 190 S N 0.721 116.393 115.700 -0.047 0.000 2.671 190 S HA 0.525 4.990 4.470 -0.008 0.000 0.277 190 S C -0.120 173.943 174.600 -0.894 0.000 1.165 190 S CA -0.886 57.011 58.200 -0.506 0.000 0.822 190 S CB 0.521 63.561 63.200 -0.268 0.000 1.150 190 S HN 1.012 nan 8.310 nan 0.000 0.479 191 C N 1.257 119.865 119.300 -1.152 0.000 2.502 191 C HA 0.464 4.919 4.460 -0.008 0.000 0.404 191 C C 1.946 176.803 174.990 -0.223 0.000 1.409 191 C CA 2.282 60.910 59.018 -0.649 0.000 1.648 191 C CB -1.179 26.360 27.740 -0.335 0.000 2.571 191 C HN 2.143 nan 8.230 nan 0.000 0.601 192 G N 3.752 112.464 108.800 -0.147 0.000 2.195 192 G HA2 -0.172 3.783 3.960 -0.008 0.000 0.224 192 G HA3 -0.172 3.783 3.960 -0.008 0.000 0.224 192 G C 0.156 174.887 174.900 -0.283 0.000 0.990 192 G CA 0.391 45.315 45.100 -0.293 0.000 0.639 192 G HN 1.277 nan 8.290 nan 0.000 0.514 193 S N 0.575 116.208 115.700 -0.113 0.000 2.509 193 S HA 0.695 5.160 4.470 -0.008 0.000 0.297 193 S C -0.938 173.676 174.600 0.023 0.000 1.118 193 S CA -0.895 57.278 58.200 -0.045 0.000 1.074 193 S CB 1.968 65.171 63.200 0.005 0.000 1.038 193 S HN -0.050 nan 8.310 nan 0.000 0.498 194 P HA -0.015 nan 4.420 nan 0.000 0.220 194 P C 0.372 177.689 177.300 0.028 0.000 1.148 194 P CA 0.891 63.995 63.100 0.007 0.000 0.803 194 P CB -0.005 31.691 31.700 -0.007 0.000 0.782 195 N N -1.972 116.757 118.700 0.048 0.000 2.494 195 N HA -0.132 4.603 4.740 -0.008 0.000 0.182 195 N C 1.371 176.918 175.510 0.061 0.000 1.076 195 N CA 0.661 53.738 53.050 0.045 0.000 0.908 195 N CB -1.007 37.513 38.487 0.055 0.000 0.967 195 N HN 0.292 nan 8.380 nan 0.000 0.449 196 Y N 0.230 120.514 120.300 -0.027 0.000 2.343 196 Y HA 0.456 5.001 4.550 -0.008 0.000 0.294 196 Y C 0.522 176.404 175.900 -0.030 0.000 1.122 196 Y CA 0.542 58.626 58.100 -0.027 0.000 1.173 196 Y CB 0.303 38.746 38.460 -0.028 0.000 1.077 196 Y HN 0.033 nan 8.280 nan 0.000 0.542 197 A N -0.415 122.444 122.820 0.064 0.000 2.599 197 A HA 0.716 5.031 4.320 -0.008 0.000 0.290 197 A C -1.151 176.435 177.584 0.005 0.000 1.101 197 A CA -0.594 51.437 52.037 -0.010 0.000 0.674 197 A CB -0.099 18.951 19.000 0.083 0.000 1.277 197 A HN 0.417 nan 8.150 nan 0.000 0.419 198 A N 0.867 123.677 122.820 -0.017 0.000 2.498 198 A HA 0.537 4.852 4.320 -0.008 0.000 0.239 198 A C -1.464 176.113 177.584 -0.012 0.000 1.068 198 A CA -0.553 51.474 52.037 -0.017 0.000 0.766 198 A CB -0.562 18.424 19.000 -0.022 0.000 1.003 198 A HN 0.502 nan 8.150 nan 0.000 0.497 199 P HA -0.212 nan 4.420 nan 0.000 0.217 199 P C 0.728 178.014 177.300 -0.022 0.000 1.151 199 P CA 1.936 65.021 63.100 -0.025 0.000 0.849 199 P CB 0.103 31.789 31.700 -0.024 0.000 0.787 200 E N -0.966 119.224 120.200 -0.017 0.000 2.274 200 E HA -0.078 4.267 4.350 -0.008 0.000 0.194 200 E C 1.845 178.438 176.600 -0.012 0.000 0.996 200 E CA 0.542 56.933 56.400 -0.015 0.000 0.840 200 E CB -1.257 28.435 29.700 -0.014 0.000 0.772 200 E HN 0.062 nan 8.360 nan 0.000 0.491 201 V N 1.743 121.652 119.914 -0.008 0.000 2.332 201 V HA -0.201 3.914 4.120 -0.008 0.000 0.248 201 V C 1.417 177.511 176.094 -0.001 0.000 1.055 201 V CA 1.554 63.854 62.300 -0.001 0.000 1.038 201 V CB -0.883 30.949 31.823 0.015 0.000 0.651 201 V HN 0.413 nan 8.190 nan 0.000 0.450 202 I N -1.048 119.520 120.570 -0.004 0.000 2.241 202 I HA 0.287 4.452 4.170 -0.008 0.000 0.294 202 I C 0.377 176.495 176.117 0.001 0.000 1.145 202 I CA 0.212 61.513 61.300 0.002 0.000 1.261 202 I CB -0.448 37.539 38.000 -0.021 0.000 1.475 202 I HN 0.038 nan 8.210 nan 0.000 0.533 203 N N 5.560 124.259 118.700 -0.001 0.000 3.117 203 N HA 0.150 4.885 4.740 -0.008 0.000 0.323 203 N C 0.170 175.682 175.510 0.005 0.000 1.245 203 N CA 0.173 53.219 53.050 -0.006 0.000 1.191 203 N CB 0.217 38.695 38.487 -0.015 0.000 1.451 203 N HN 0.897 nan 8.380 nan 0.000 0.555 204 G N 0.524 109.338 108.800 0.022 0.000 2.575 204 G HA2 0.108 4.063 3.960 -0.008 0.000 0.279 204 G HA3 0.108 4.063 3.960 -0.008 0.000 0.279 204 G C 0.350 175.287 174.900 0.063 0.000 1.460 204 G CA -0.509 44.621 45.100 0.051 0.000 1.214 204 G HN 0.176 nan 8.290 nan 0.000 0.582 205 K N 2.286 122.708 120.400 0.037 0.000 2.379 205 K HA 0.088 4.403 4.320 -0.008 0.000 0.194 205 K C 1.592 178.221 176.600 0.049 0.000 1.031 205 K CA 0.311 56.618 56.287 0.033 0.000 1.037 205 K CB -0.003 32.503 32.500 0.010 0.000 0.824 205 K HN 0.418 nan 8.250 nan 0.000 0.516 206 L N -0.521 120.728 121.223 0.044 0.000 2.645 206 L HA 0.163 4.498 4.340 -0.008 0.000 0.235 206 L C 1.267 178.160 176.870 0.039 0.000 1.150 206 L CA 0.447 55.300 54.840 0.022 0.000 0.911 206 L CB -1.190 40.865 42.059 -0.007 0.000 1.077 206 L HN 0.028 nan 8.230 nan 0.000 0.438 207 Y N 1.105 121.382 120.300 -0.038 0.000 2.632 207 Y HA 0.298 4.843 4.550 -0.008 0.000 0.301 207 Y C 1.822 177.708 175.900 -0.023 0.000 1.172 207 Y CA 0.200 58.280 58.100 -0.034 0.000 1.328 207 Y CB 0.124 38.564 38.460 -0.033 0.000 1.016 207 Y HN 0.329 nan 8.280 nan 0.000 0.529 208 A N -0.141 122.732 122.820 0.088 0.000 2.610 208 A HA 0.477 4.791 4.320 -0.008 0.000 0.286 208 A C 0.997 178.559 177.584 -0.037 0.000 1.306 208 A CA 0.170 52.230 52.037 0.038 0.000 0.942 208 A CB -0.914 18.112 19.000 0.043 0.000 1.112 208 A HN 0.361 nan 8.150 nan 0.000 0.527 209 G N 0.561 109.322 108.800 -0.064 0.000 2.372 209 G HA2 0.470 4.425 3.960 -0.008 0.000 0.283 209 G HA3 0.470 4.425 3.960 -0.008 0.000 0.283 209 G C -1.032 173.810 174.900 -0.096 0.000 1.177 209 G CA -1.176 43.876 45.100 -0.081 0.000 0.842 209 G HN 0.095 nan 8.290 nan 0.000 0.503 210 P HA -0.124 nan 4.420 nan 0.000 0.220 210 P C 1.206 178.534 177.300 0.045 0.000 1.148 210 P CA 1.003 63.987 63.100 -0.193 0.000 0.803 210 P CB 0.376 31.859 31.700 -0.361 0.000 0.782 211 E N 0.062 120.270 120.200 0.014 0.000 2.502 211 E HA -0.002 4.343 4.350 -0.008 0.000 0.194 211 E C 1.654 178.300 176.600 0.077 0.000 1.062 211 E CA 0.356 56.792 56.400 0.061 0.000 0.867 211 E CB -0.985 28.739 29.700 0.040 0.000 0.888 211 E HN 0.132 nan 8.360 nan 0.000 0.510 212 V N 1.537 121.463 119.914 0.020 0.000 2.725 212 V HA -0.121 3.994 4.120 -0.008 0.000 0.247 212 V C 1.567 177.709 176.094 0.080 0.000 1.058 212 V CA 1.508 63.798 62.300 -0.015 0.000 1.080 212 V CB -0.210 31.487 31.823 -0.209 0.000 0.713 212 V HN 0.106 nan 8.190 nan 0.000 0.465 213 D N 0.074 120.530 120.400 0.094 0.000 2.269 213 D HA -0.073 4.562 4.640 -0.008 0.000 0.208 213 D C 2.073 178.458 176.300 0.141 0.000 0.963 213 D CA 0.868 54.942 54.000 0.124 0.000 0.864 213 D CB 0.218 41.122 40.800 0.173 0.000 0.936 213 D HN 0.295 nan 8.370 nan 0.000 0.505 214 V N 0.675 120.688 119.914 0.163 0.000 2.488 214 V HA -0.130 3.985 4.120 -0.008 0.000 0.246 214 V C 2.134 178.342 176.094 0.191 0.000 1.046 214 V CA 0.871 63.264 62.300 0.154 0.000 1.053 214 V CB -0.325 31.582 31.823 0.140 0.000 0.679 214 V HN 0.385 nan 8.190 nan 0.000 0.458 215 W N 1.223 122.555 121.300 0.053 0.000 2.354 215 W HA -0.201 4.455 4.660 -0.007 0.000 0.315 215 W C 2.401 178.972 176.519 0.087 0.000 1.206 215 W CA 2.070 59.452 57.345 0.062 0.000 1.290 215 W CB -0.583 28.896 29.460 0.032 0.000 1.152 215 W HN 0.304 nan 8.180 nan 0.000 0.489 216 S N 0.501 116.404 115.700 0.339 0.000 2.370 216 S HA -0.218 4.247 4.470 -0.008 0.000 0.226 216 S C 1.897 176.574 174.600 0.128 0.000 1.033 216 S CA 1.742 60.083 58.200 0.235 0.000 1.011 216 S CB -0.941 62.393 63.200 0.223 0.000 0.852 216 S HN 0.351 nan 8.310 nan 0.000 0.457 217 C N 1.316 120.700 119.300 0.141 0.000 2.422 217 C HA 0.020 4.475 4.460 -0.008 0.000 0.279 217 C C 2.848 177.991 174.990 0.254 0.000 1.305 217 C CA 0.453 59.589 59.018 0.196 0.000 1.757 217 C CB -1.705 26.125 27.740 0.151 0.000 1.962 217 C HN 0.742 nan 8.230 nan 0.000 0.499 218 G N 0.508 109.362 108.800 0.090 0.000 2.408 218 G HA2 -0.102 3.853 3.960 -0.008 0.000 0.217 218 G HA3 -0.102 3.853 3.960 -0.008 0.000 0.217 218 G C 1.440 176.285 174.900 -0.091 0.000 1.150 218 G CA 0.560 45.648 45.100 -0.020 0.000 0.776 218 G HN 0.381 nan 8.290 nan 0.000 0.542 219 I N 0.986 121.458 120.570 -0.163 0.000 2.142 219 I HA -0.136 4.029 4.170 -0.008 0.000 0.240 219 I C 2.980 179.136 176.117 0.065 0.000 1.078 219 I CA 0.854 62.085 61.300 -0.115 0.000 1.343 219 I CB -1.150 36.812 38.000 -0.064 0.000 1.046 219 I HN 0.027 nan 8.210 nan 0.000 0.405 220 V N 0.999 120.996 119.914 0.139 0.000 2.324 220 V HA -0.284 3.831 4.120 -0.008 0.000 0.250 220 V C 2.591 178.746 176.094 0.102 0.000 1.060 220 V CA 1.655 64.050 62.300 0.159 0.000 1.042 220 V CB -0.763 31.183 31.823 0.205 0.000 0.650 220 V HN 0.328 nan 8.190 nan 0.000 0.450 221 L N -0.616 120.685 121.223 0.130 0.000 2.012 221 L HA -0.219 4.116 4.340 -0.008 0.000 0.210 221 L C 2.295 179.141 176.870 -0.040 0.000 1.073 221 L CA 2.215 57.058 54.840 0.006 0.000 0.748 221 L CB -0.869 41.040 42.059 -0.250 0.000 0.891 221 L HN 0.453 nan 8.230 nan 0.000 0.431 222 Y N -0.932 119.277 120.300 -0.151 0.000 2.128 222 Y HA -0.253 4.294 4.550 -0.006 0.000 0.284 222 Y C 2.329 178.164 175.900 -0.108 0.000 1.154 222 Y CA 2.218 60.217 58.100 -0.169 0.000 1.149 222 Y CB -0.286 38.036 38.460 -0.230 0.000 0.976 222 Y HN 0.033 nan 8.280 nan 0.000 0.505 223 V N 0.475 120.461 119.914 0.120 0.000 2.343 223 V HA -0.378 3.736 4.120 -0.008 0.000 0.247 223 V C 2.332 178.377 176.094 -0.081 0.000 1.051 223 V CA 2.300 64.627 62.300 0.046 0.000 1.036 223 V CB -0.616 31.234 31.823 0.046 0.000 0.654 223 V HN 0.496 nan 8.190 nan 0.000 0.451 224 M N -1.186 118.358 119.600 -0.093 0.000 2.132 224 M HA -0.129 4.346 4.480 -0.008 0.000 0.263 224 M C 2.064 178.346 176.300 -0.030 0.000 1.065 224 M CA 1.663 56.925 55.300 -0.063 0.000 1.122 224 M CB -0.301 32.314 32.600 0.025 0.000 1.365 224 M HN 0.274 nan 8.290 nan 0.000 0.411 225 L N -0.948 120.235 121.223 -0.065 0.000 2.209 225 L HA -0.023 4.312 4.340 -0.008 0.000 0.207 225 L C 2.040 178.900 176.870 -0.017 0.000 1.094 225 L CA 1.174 55.986 54.840 -0.047 0.000 0.790 225 L CB -0.387 41.610 42.059 -0.104 0.000 0.932 225 L HN 0.065 nan 8.230 nan 0.000 0.447 226 V N -1.695 118.111 119.914 -0.180 0.000 3.085 226 V HA 0.395 4.510 4.120 -0.008 0.000 0.245 226 V C 1.843 177.932 176.094 -0.009 0.000 1.114 226 V CA 0.921 63.151 62.300 -0.117 0.000 1.108 226 V CB 0.115 31.573 31.823 -0.609 0.000 0.798 226 V HN 0.507 nan 8.190 nan 0.000 0.471 227 G N 1.518 110.295 108.800 -0.040 0.000 2.284 227 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.230 227 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.230 227 G C 0.542 175.468 174.900 0.042 0.000 1.021 227 G CA 0.338 45.433 45.100 -0.008 0.000 0.619 227 G HN 0.684 nan 8.290 nan 0.000 0.510 228 R N -0.299 120.249 120.500 0.080 0.000 3.006 228 R HA 0.897 5.232 4.340 -0.008 0.000 0.235 228 R C -0.177 176.248 176.300 0.209 0.000 1.362 228 R CA -1.032 55.148 56.100 0.132 0.000 1.067 228 R CB 0.975 31.348 30.300 0.122 0.000 1.396 228 R HN 0.214 nan 8.270 nan 0.000 0.504 229 L N 0.339 121.666 121.223 0.173 0.000 2.400 229 L HA 0.529 4.864 4.340 -0.008 0.000 0.264 229 L C -2.050 174.772 176.870 -0.080 0.000 1.061 229 L CA -2.288 52.617 54.840 0.108 0.000 0.799 229 L CB 1.684 43.817 42.059 0.124 0.000 1.240 229 L HN 0.555 nan 8.230 nan 0.000 0.461 230 P HA 0.313 nan 4.420 nan 0.000 0.302 230 P C -0.383 176.536 177.300 -0.636 0.000 1.307 230 P CA -0.365 62.102 63.100 -1.055 0.000 0.754 230 P CB 0.284 30.813 31.700 -1.953 0.000 1.298 231 F N -4.214 115.586 119.950 -0.250 0.000 3.021 231 F HA -0.240 4.282 4.527 -0.007 0.000 0.294 231 F C 0.548 176.163 175.800 -0.308 0.000 0.761 231 F CA 0.316 58.147 58.000 -0.283 0.000 1.102 231 F CB -1.804 37.026 39.000 -0.283 0.000 1.380 231 F HN 0.214 nan 8.300 nan 0.000 0.387 232 D N 2.017 122.378 120.400 -0.064 0.000 2.350 232 D HA 0.085 4.720 4.640 -0.008 0.000 0.249 232 D C 0.064 176.330 176.300 -0.057 0.000 1.119 232 D CA -0.065 53.918 54.000 -0.028 0.000 0.886 232 D CB 0.908 41.710 40.800 0.004 0.000 1.195 232 D HN 0.226 nan 8.370 nan 0.000 0.437 233 D N 1.178 121.560 120.400 -0.029 0.000 2.493 233 D HA -0.094 4.541 4.640 -0.008 0.000 0.240 233 D C 1.352 177.613 176.300 -0.065 0.000 1.142 233 D CA 0.241 54.226 54.000 -0.024 0.000 0.872 233 D CB 0.590 41.415 40.800 0.043 0.000 1.173 233 D HN 0.389 nan 8.370 nan 0.000 0.467 234 E N 2.268 122.360 120.200 -0.182 0.000 2.401 234 E HA -0.179 4.166 4.350 -0.008 0.000 0.199 234 E C 0.543 176.823 176.600 -0.534 0.000 1.023 234 E CA 1.074 57.241 56.400 -0.389 0.000 0.859 234 E CB -0.166 29.184 29.700 -0.583 0.000 0.780 234 E HN 0.595 nan 8.360 nan 0.000 0.523 235 F N 0.555 120.517 119.950 0.020 0.000 2.532 235 F HA 0.316 4.838 4.527 -0.009 0.000 0.276 235 F C 1.117 176.933 175.800 0.027 0.000 0.911 235 F CA -0.787 57.226 58.000 0.022 0.000 1.196 235 F CB 0.391 39.402 39.000 0.018 0.000 1.087 235 F HN -0.172 nan 8.300 nan 0.000 0.775 236 I N 3.073 123.780 120.570 0.227 0.000 2.598 236 I HA 0.077 4.242 4.170 -0.008 0.000 0.284 236 I C -2.247 173.931 176.117 0.102 0.000 1.140 236 I CA -1.696 59.689 61.300 0.142 0.000 1.420 236 I CB 0.325 38.398 38.000 0.121 0.000 1.387 236 I HN -0.216 nan 8.210 nan 0.000 0.553 237 P HA 0.004 nan 4.420 nan 0.000 0.269 237 P C -0.576 176.773 177.300 0.082 0.000 1.209 237 P CA -0.135 63.011 63.100 0.077 0.000 0.776 237 P CB 0.263 32.005 31.700 0.070 0.000 0.876 238 N N 0.466 119.217 118.700 0.085 0.000 2.700 238 N HA -0.205 4.530 4.740 -0.008 0.000 0.265 238 N C -0.742 174.839 175.510 0.119 0.000 0.975 238 N CA 0.877 53.989 53.050 0.103 0.000 0.800 238 N CB -0.929 37.616 38.487 0.096 0.000 0.908 238 N HN 0.466 nan 8.380 nan 0.000 0.551 239 L N 1.318 122.613 121.223 0.120 0.000 2.342 239 L HA 0.391 4.726 4.340 -0.008 0.000 0.276 239 L C -0.207 176.764 176.870 0.169 0.000 0.997 239 L CA -0.879 54.045 54.840 0.139 0.000 0.838 239 L CB 0.798 42.921 42.059 0.107 0.000 1.224 239 L HN 0.086 nan 8.230 nan 0.000 0.416 240 F N 5.731 125.732 119.950 0.084 0.000 2.538 240 F HA 0.122 4.644 4.527 -0.009 0.000 0.371 240 F C 0.784 176.636 175.800 0.087 0.000 1.087 240 F CA 0.654 58.716 58.000 0.104 0.000 1.250 240 F CB 0.723 39.785 39.000 0.104 0.000 1.110 240 F HN 0.582 nan 8.300 nan 0.000 0.570 241 K N 4.468 124.497 120.400 -0.618 0.000 2.786 241 K HA 0.275 4.589 4.320 -0.008 0.000 0.224 241 K C -0.517 175.694 176.600 -0.648 0.000 1.089 241 K CA -0.005 56.041 56.287 -0.402 0.000 1.162 241 K CB 0.403 32.766 32.500 -0.228 0.000 1.585 241 K HN 0.736 nan 8.250 nan 0.000 0.466 242 K N -0.267 119.765 120.400 -0.613 0.000 2.533 242 K HA 0.397 4.712 4.320 -0.008 0.000 0.272 242 K C -1.296 175.057 176.600 -0.412 0.000 0.985 242 K CA -0.928 55.108 56.287 -0.418 0.000 0.876 242 K CB 2.208 34.620 32.500 -0.147 0.000 1.452 242 K HN -0.105 nan 8.250 nan 0.000 0.439 243 V N 2.647 122.370 119.914 -0.318 0.000 2.294 243 V HA 0.185 4.300 4.120 -0.008 0.000 0.272 243 V C -0.390 175.602 176.094 -0.171 0.000 1.027 243 V CA -0.877 61.150 62.300 -0.456 0.000 0.823 243 V CB 0.467 31.987 31.823 -0.506 0.000 1.030 243 V HN 0.662 nan 8.190 nan 0.000 0.457 244 N N 2.327 120.978 118.700 -0.082 0.000 2.347 244 N HA 0.068 4.803 4.740 -0.008 0.000 0.253 244 N C 1.716 177.207 175.510 -0.032 0.000 1.274 244 N CA 0.524 53.549 53.050 -0.043 0.000 0.941 244 N CB 1.001 39.470 38.487 -0.030 0.000 1.200 244 N HN 0.661 nan 8.380 nan 0.000 0.514 245 S N -0.682 114.993 115.700 -0.042 0.000 2.387 245 S HA -0.128 4.337 4.470 -0.008 0.000 0.230 245 S C 1.196 175.768 174.600 -0.047 0.000 1.035 245 S CA 0.939 59.119 58.200 -0.034 0.000 1.014 245 S CB -0.552 62.626 63.200 -0.037 0.000 0.836 245 S HN 0.749 nan 8.310 nan 0.000 0.466 246 C N -1.366 117.844 119.300 -0.150 0.000 3.291 246 C HA 0.832 5.287 4.460 -0.008 0.000 0.316 246 C C -0.675 174.147 174.990 -0.280 0.000 1.391 246 C CA -1.062 57.835 59.018 -0.202 0.000 1.394 246 C CB 1.197 28.762 27.740 -0.292 0.000 1.744 246 C HN 0.186 nan 8.230 nan 0.000 0.461 247 V N 2.988 122.767 119.914 -0.224 0.000 2.318 247 V HA 0.290 4.405 4.120 -0.008 0.000 0.271 247 V C 0.074 176.070 176.094 -0.162 0.000 1.030 247 V CA 0.140 62.336 62.300 -0.173 0.000 0.844 247 V CB 0.231 31.960 31.823 -0.156 0.000 1.015 247 V HN 0.918 nan 8.190 nan 0.000 0.460 248 Y N 4.070 124.349 120.300 -0.036 0.000 2.144 248 Y HA 0.043 4.588 4.550 -0.009 0.000 0.279 248 Y C 1.457 177.320 175.900 -0.061 0.000 1.099 248 Y CA 1.620 59.694 58.100 -0.044 0.000 1.087 248 Y CB -0.164 38.276 38.460 -0.034 0.000 1.007 248 Y HN 0.424 nan 8.280 nan 0.000 0.482 249 V N 1.416 121.402 119.914 0.119 0.000 2.607 249 V HA 0.453 4.568 4.120 -0.008 0.000 0.289 249 V C -0.495 175.582 176.094 -0.030 0.000 1.053 249 V CA -0.522 61.787 62.300 0.015 0.000 0.996 249 V CB 0.749 32.564 31.823 -0.013 0.000 0.995 249 V HN 0.322 nan 8.190 nan 0.000 0.476 250 M N 4.974 124.533 119.600 -0.070 0.000 2.618 250 M HA 0.545 5.020 4.480 -0.008 0.000 0.281 250 M C -2.760 173.406 176.300 -0.223 0.000 1.267 250 M CA -1.704 53.531 55.300 -0.108 0.000 0.845 250 M CB 2.467 35.005 32.600 -0.104 0.000 1.732 250 M HN 0.409 nan 8.290 nan 0.000 0.461 251 P HA 0.033 nan 4.420 nan 0.000 0.265 251 P C -0.465 176.525 177.300 -0.517 0.000 1.193 251 P CA 0.119 62.890 63.100 -0.549 0.000 0.765 251 P CB 0.395 31.396 31.700 -1.165 0.000 0.823 252 D N 1.786 122.022 120.400 -0.272 0.000 2.309 252 D HA -0.120 4.515 4.640 -0.008 0.000 0.212 252 D C 1.372 177.612 176.300 -0.099 0.000 0.968 252 D CA 1.100 55.012 54.000 -0.147 0.000 0.882 252 D CB -0.313 40.459 40.800 -0.047 0.000 0.918 252 D HN 0.506 nan 8.370 nan 0.000 0.503 253 F N -0.384 119.529 119.950 -0.063 0.000 2.802 253 F HA 0.168 4.692 4.527 -0.006 0.000 0.300 253 F C 0.492 176.248 175.800 -0.072 0.000 1.168 253 F CA -0.422 57.542 58.000 -0.060 0.000 1.433 253 F CB -0.452 38.511 39.000 -0.060 0.000 1.115 253 F HN -0.266 nan 8.300 nan 0.000 0.582 254 L N 2.067 123.106 121.223 -0.307 0.000 2.305 254 L HA 0.309 4.644 4.340 -0.008 0.000 0.281 254 L C 0.742 177.531 176.870 -0.135 0.000 1.085 254 L CA -0.860 53.842 54.840 -0.230 0.000 0.813 254 L CB 0.912 42.725 42.059 -0.410 0.000 1.157 254 L HN 0.357 nan 8.230 nan 0.000 0.436 255 S N 4.599 120.257 115.700 -0.069 0.000 2.580 255 S HA 0.246 4.711 4.470 -0.008 0.000 0.266 255 S C -1.831 172.691 174.600 -0.131 0.000 1.354 255 S CA -0.740 57.435 58.200 -0.042 0.000 1.008 255 S CB 0.257 63.498 63.200 0.068 0.000 0.898 255 S HN 0.562 nan 8.310 nan 0.000 0.555 256 P HA 0.101 nan 4.420 nan 0.000 0.219 256 P C 1.650 178.846 177.300 -0.173 0.000 1.150 256 P CA 1.305 64.342 63.100 -0.105 0.000 0.814 256 P CB -0.452 31.222 31.700 -0.044 0.000 0.787 257 G N 0.277 108.966 108.800 -0.185 0.000 2.402 257 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.216 257 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.216 257 G C 1.634 175.984 174.900 -0.917 0.000 1.162 257 G CA 0.856 45.761 45.100 -0.325 0.000 0.777 257 G HN 0.307 nan 8.290 nan 0.000 0.539 258 A N 0.337 122.481 122.820 -1.126 0.000 1.898 258 A HA -0.011 4.304 4.320 -0.008 0.000 0.216 258 A C 2.342 179.525 177.584 -0.668 0.000 1.181 258 A CA 1.744 53.041 52.037 -1.234 0.000 0.620 258 A CB -0.344 18.186 19.000 -0.785 0.000 0.819 258 A HN 0.437 nan 8.150 nan 0.000 0.442 259 Q N -0.726 118.818 119.800 -0.427 0.000 2.016 259 Q HA -0.143 4.192 4.340 -0.008 0.000 0.200 259 Q C 2.466 178.323 176.000 -0.238 0.000 0.978 259 Q CA 1.603 57.239 55.803 -0.279 0.000 0.833 259 Q CB -0.396 28.224 28.738 -0.197 0.000 0.895 259 Q HN 0.640 nan 8.270 nan 0.000 0.427 260 S N 0.723 116.290 115.700 -0.221 0.000 2.365 260 S HA -0.186 4.279 4.470 -0.008 0.000 0.225 260 S C 1.891 176.399 174.600 -0.153 0.000 1.039 260 S CA 1.096 59.207 58.200 -0.149 0.000 1.033 260 S CB -0.200 62.935 63.200 -0.110 0.000 0.887 260 S HN 0.248 nan 8.310 nan 0.000 0.447 261 L N 1.475 122.556 121.223 -0.237 0.000 2.027 261 L HA 0.121 4.456 4.340 -0.008 0.000 0.206 261 L C 2.138 178.907 176.870 -0.168 0.000 1.074 261 L CA 1.642 56.373 54.840 -0.181 0.000 0.745 261 L CB -0.907 40.998 42.059 -0.257 0.000 0.898 261 L HN 0.429 nan 8.230 nan 0.000 0.433 262 I N -0.974 119.451 120.570 -0.243 0.000 2.226 262 I HA -0.313 3.852 4.170 -0.008 0.000 0.245 262 I C 2.643 178.672 176.117 -0.148 0.000 1.100 262 I CA 1.220 62.406 61.300 -0.189 0.000 1.374 262 I CB -0.348 37.546 38.000 -0.176 0.000 1.057 262 I HN 0.240 nan 8.210 nan 0.000 0.413 263 R N 0.930 121.348 120.500 -0.136 0.000 2.159 263 R HA -0.129 4.205 4.340 -0.008 0.000 0.237 263 R C 2.154 178.407 176.300 -0.079 0.000 1.131 263 R CA 1.325 57.359 56.100 -0.110 0.000 0.982 263 R CB -0.033 30.211 30.300 -0.094 0.000 0.868 263 R HN 0.291 nan 8.270 nan 0.000 0.453 264 R N -1.063 119.399 120.500 -0.063 0.000 2.297 264 R HA 0.126 4.461 4.340 -0.008 0.000 0.197 264 R C 1.635 177.935 176.300 0.000 0.000 0.943 264 R CA 0.485 56.571 56.100 -0.023 0.000 1.038 264 R CB 0.294 30.587 30.300 -0.012 0.000 0.957 264 R HN 0.274 nan 8.270 nan 0.000 0.484 265 M N -0.432 119.153 119.600 -0.025 0.000 2.800 265 M HA 0.157 4.632 4.480 -0.008 0.000 0.257 265 M C 0.691 176.967 176.300 -0.041 0.000 1.309 265 M CA 0.670 55.969 55.300 -0.002 0.000 1.202 265 M CB 0.609 33.207 32.600 -0.003 0.000 1.273 265 M HN -0.053 nan 8.290 nan 0.000 0.528 266 I N 1.730 122.200 120.570 -0.167 0.000 2.571 266 I HA 0.084 4.249 4.170 -0.008 0.000 0.282 266 I C -0.703 175.442 176.117 0.047 0.000 1.085 266 I CA -0.307 60.798 61.300 -0.324 0.000 1.677 266 I CB -0.537 37.209 38.000 -0.423 0.000 1.460 266 I HN -0.108 nan 8.210 nan 0.000 0.693 267 V N 2.372 122.418 119.914 0.220 0.000 2.398 267 V HA 0.339 4.454 4.120 -0.008 0.000 0.286 267 V C 1.248 177.543 176.094 0.336 0.000 1.026 267 V CA -0.191 62.236 62.300 0.210 0.000 0.868 267 V CB 1.516 33.403 31.823 0.107 0.000 0.982 267 V HN 0.624 nan 8.190 nan 0.000 0.443 268 A N 3.689 126.648 122.820 0.231 0.000 1.859 268 A HA -0.146 4.169 4.320 -0.008 0.000 0.217 268 A C 1.285 178.873 177.584 0.006 0.000 1.198 268 A CA 1.667 53.758 52.037 0.090 0.000 0.629 268 A CB -0.330 18.679 19.000 0.015 0.000 0.830 268 A HN 0.852 nan 8.150 nan 0.000 0.446 269 D N -0.329 120.082 120.400 0.019 0.000 2.346 269 D HA 0.198 4.833 4.640 -0.008 0.000 0.260 269 D C -1.676 174.635 176.300 0.018 0.000 1.252 269 D CA -2.068 51.931 54.000 -0.001 0.000 0.895 269 D CB 0.947 41.748 40.800 0.001 0.000 1.097 269 D HN -0.003 nan 8.370 nan 0.000 0.489 270 P HA -0.193 nan 4.420 nan 0.000 0.218 270 P C 1.574 178.887 177.300 0.022 0.000 1.152 270 P CA 1.541 64.647 63.100 0.010 0.000 0.857 270 P CB 0.053 31.738 31.700 -0.024 0.000 0.787 271 M N -1.760 117.846 119.600 0.009 0.000 2.394 271 M HA -0.109 4.365 4.480 -0.008 0.000 0.264 271 M C 1.555 177.866 176.300 0.018 0.000 1.073 271 M CA 1.472 56.779 55.300 0.010 0.000 1.111 271 M CB -0.452 32.149 32.600 0.002 0.000 1.401 271 M HN 0.011 nan 8.290 nan 0.000 0.448 272 Q N -0.213 119.601 119.800 0.025 0.000 2.246 272 Q HA 0.163 4.497 4.340 -0.008 0.000 0.202 272 Q C 0.205 176.229 176.000 0.039 0.000 0.883 272 Q CA -0.162 55.657 55.803 0.026 0.000 0.952 272 Q CB 0.500 29.250 28.738 0.021 0.000 1.078 272 Q HN 0.317 nan 8.270 nan 0.000 0.493 273 R N 1.057 121.589 120.500 0.053 0.000 2.457 273 R HA 0.333 4.668 4.340 -0.008 0.000 0.284 273 R C -0.312 176.021 176.300 0.056 0.000 1.024 273 R CA -0.351 55.792 56.100 0.073 0.000 1.025 273 R CB 0.787 31.154 30.300 0.112 0.000 1.063 273 R HN 0.142 nan 8.270 nan 0.000 0.493 274 I N 2.417 123.019 120.570 0.053 0.000 2.836 274 I HA 0.025 4.190 4.170 -0.008 0.000 0.285 274 I C 0.232 176.378 176.117 0.049 0.000 1.174 274 I CA 0.303 61.628 61.300 0.042 0.000 1.405 274 I CB 1.000 39.022 38.000 0.037 0.000 1.385 274 I HN 0.795 nan 8.210 nan 0.000 0.594 275 T N 4.992 119.567 114.554 0.035 0.000 2.944 275 T HA 0.241 4.586 4.350 -0.008 0.000 0.284 275 T C 1.228 175.938 174.700 0.016 0.000 1.010 275 T CA -0.757 61.366 62.100 0.039 0.000 1.025 275 T CB 1.538 70.425 68.868 0.030 0.000 1.079 275 T HN 0.583 nan 8.240 nan 0.000 0.516 276 I N -0.239 120.344 120.570 0.021 0.000 2.756 276 I HA -0.093 4.072 4.170 -0.008 0.000 0.262 276 I C 1.903 177.972 176.117 -0.079 0.000 1.225 276 I CA 1.229 62.496 61.300 -0.054 0.000 1.472 276 I CB -1.407 36.539 38.000 -0.090 0.000 1.094 276 I HN 0.922 nan 8.210 nan 0.000 0.454 277 Q N 1.206 120.989 119.800 -0.028 0.000 2.084 277 Q HA -0.229 4.106 4.340 -0.008 0.000 0.202 277 Q C 2.033 178.004 176.000 -0.049 0.000 0.978 277 Q CA 2.298 58.082 55.803 -0.032 0.000 0.844 277 Q CB 0.108 28.843 28.738 -0.005 0.000 0.898 277 Q HN 0.689 nan 8.270 nan 0.000 0.426 278 E N 0.227 120.406 120.200 -0.035 0.000 2.072 278 E HA -0.129 4.216 4.350 -0.008 0.000 0.190 278 E C 2.052 178.618 176.600 -0.057 0.000 0.982 278 E CA 0.967 57.352 56.400 -0.026 0.000 0.803 278 E CB -0.056 29.643 29.700 -0.002 0.000 0.755 278 E HN 0.368 nan 8.360 nan 0.000 0.453 279 I N 1.161 121.672 120.570 -0.099 0.000 2.194 279 I HA -0.308 3.857 4.170 -0.008 0.000 0.246 279 I C 2.209 178.075 176.117 -0.417 0.000 1.093 279 I CA 1.236 62.427 61.300 -0.181 0.000 1.355 279 I CB -0.268 37.600 38.000 -0.218 0.000 1.046 279 I HN 0.062 nan 8.210 nan 0.000 0.413 280 R N 0.245 120.500 120.500 -0.410 0.000 2.316 280 R HA -0.023 4.312 4.340 -0.008 0.000 0.202 280 R C 1.884 178.136 176.300 -0.080 0.000 1.029 280 R CA 0.462 56.336 56.100 -0.377 0.000 1.018 280 R CB -0.109 30.054 30.300 -0.227 0.000 0.888 280 R HN 0.410 nan 8.270 nan 0.000 0.471 281 R N 0.181 120.661 120.500 -0.033 0.000 2.308 281 R HA 0.027 4.362 4.340 -0.008 0.000 0.202 281 R C -0.200 176.151 176.300 0.085 0.000 0.898 281 R CA -0.170 55.951 56.100 0.036 0.000 1.046 281 R CB 0.284 30.598 30.300 0.023 0.000 1.026 281 R HN 0.061 nan 8.270 nan 0.000 0.512 282 D N 1.014 121.478 120.400 0.107 0.000 2.458 282 D HA -0.007 4.628 4.640 -0.008 0.000 0.243 282 D C -1.658 174.792 176.300 0.249 0.000 1.146 282 D CA -1.386 52.726 54.000 0.187 0.000 0.877 282 D CB 1.413 42.360 40.800 0.245 0.000 1.176 282 D HN -0.147 nan 8.370 nan 0.000 0.461 283 P HA -0.098 nan 4.420 nan 0.000 0.214 283 P C 0.993 178.414 177.300 0.201 0.000 1.163 283 P CA 0.832 64.033 63.100 0.170 0.000 0.883 283 P CB -0.062 31.720 31.700 0.137 0.000 0.788 284 W N 0.015 121.367 121.300 0.086 0.000 2.311 284 W HA -0.273 4.380 4.660 -0.012 0.000 0.326 284 W C 2.218 178.792 176.519 0.092 0.000 1.239 284 W CA 1.540 58.923 57.345 0.064 0.000 1.258 284 W CB -1.399 28.091 29.460 0.049 0.000 1.165 284 W HN -0.134 nan 8.180 nan 0.000 0.466 285 F N 1.901 122.031 119.950 0.300 0.000 2.147 285 F HA -0.353 4.169 4.527 -0.007 0.000 0.301 285 F C 2.103 177.862 175.800 -0.070 0.000 1.084 285 F CA 2.540 60.620 58.000 0.134 0.000 1.268 285 F CB -0.759 38.428 39.000 0.312 0.000 1.009 285 F HN -0.056 nan 8.300 nan 0.000 0.486 286 N N 0.350 119.108 118.700 0.097 0.000 2.457 286 N HA -0.036 4.699 4.740 -0.008 0.000 0.180 286 N C 0.096 175.500 175.510 -0.177 0.000 1.050 286 N CA 0.380 53.422 53.050 -0.014 0.000 0.906 286 N CB 0.023 38.577 38.487 0.112 0.000 0.968 286 N HN 0.023 nan 8.380 nan 0.000 0.445 287 V N 2.742 122.504 119.914 -0.254 0.000 2.557 287 V HA -0.107 4.008 4.120 -0.008 0.000 0.301 287 V C 0.659 176.583 176.094 -0.283 0.000 1.026 287 V CA 0.525 62.672 62.300 -0.256 0.000 1.137 287 V CB -0.442 31.189 31.823 -0.320 0.000 0.917 287 V HN 0.506 nan 8.190 nan 0.000 0.484 288 N N 0.722 119.307 118.700 -0.192 0.000 2.828 288 N HA -0.205 4.529 4.740 -0.008 0.000 0.248 288 N C -0.108 175.288 175.510 -0.190 0.000 1.044 288 N CA 0.260 53.207 53.050 -0.172 0.000 0.851 288 N CB -0.906 37.467 38.487 -0.190 0.000 1.136 288 N HN 0.538 nan 8.380 nan 0.000 0.572 289 L N 1.861 122.958 121.223 -0.211 0.000 2.584 289 L HA 0.175 4.510 4.340 -0.008 0.000 0.272 289 L C -1.771 174.990 176.870 -0.181 0.000 1.195 289 L CA -0.777 53.927 54.840 -0.226 0.000 0.920 289 L CB 0.189 42.138 42.059 -0.182 0.000 1.173 289 L HN -0.060 nan 8.230 nan 0.000 0.489 290 P HA 0.056 nan 4.420 nan 0.000 0.269 290 P C 0.037 177.187 177.300 -0.251 0.000 1.209 290 P CA -0.223 62.772 63.100 -0.175 0.000 0.776 290 P CB 0.470 32.080 31.700 -0.151 0.000 0.876 291 D N 2.468 122.747 120.400 -0.201 0.000 2.123 291 D HA -0.268 4.367 4.640 -0.008 0.000 0.196 291 D C 1.546 177.754 176.300 -0.154 0.000 0.992 291 D CA 1.859 55.751 54.000 -0.180 0.000 0.833 291 D CB -1.144 39.532 40.800 -0.207 0.000 0.954 291 D HN 0.600 nan 8.370 nan 0.000 0.455 292 Y N -0.326 119.876 120.300 -0.162 0.000 2.651 292 Y HA 0.090 4.634 4.550 -0.009 0.000 0.293 292 Y C 1.573 177.441 175.900 -0.054 0.000 1.151 292 Y CA 0.316 58.352 58.100 -0.107 0.000 1.362 292 Y CB -0.271 38.120 38.460 -0.114 0.000 0.973 292 Y HN -0.040 nan 8.280 nan 0.000 0.561 293 L N 0.528 121.373 121.223 -0.630 0.000 2.664 293 L HA 0.284 4.619 4.340 -0.008 0.000 0.233 293 L C 0.862 177.642 176.870 -0.151 0.000 1.113 293 L CA -0.226 54.353 54.840 -0.435 0.000 0.896 293 L CB -0.385 41.337 42.059 -0.562 0.000 1.163 293 L HN 0.077 nan 8.230 nan 0.000 0.497 294 R N 0.868 121.295 120.500 -0.121 0.000 2.758 294 R HA 0.060 4.395 4.340 -0.008 0.000 0.263 294 R C -1.979 174.327 176.300 0.011 0.000 1.010 294 R CA -1.293 54.785 56.100 -0.037 0.000 1.114 294 R CB -0.408 29.871 30.300 -0.035 0.000 0.985 294 R HN -0.014 nan 8.270 nan 0.000 0.439 295 P HA -0.006 nan 4.420 nan 0.000 0.269 295 P C -0.631 176.693 177.300 0.041 0.000 1.209 295 P CA 0.706 63.834 63.100 0.046 0.000 0.776 295 P CB 0.588 32.314 31.700 0.043 0.000 0.876 296 M N 1.796 121.427 119.600 0.052 0.000 2.142 296 M HA 0.270 4.745 4.480 -0.008 0.000 0.299 296 M C 0.031 176.360 176.300 0.049 0.000 0.960 296 M CA -0.223 55.109 55.300 0.053 0.000 0.920 296 M CB 2.192 34.835 32.600 0.071 0.000 1.541 296 M HN 0.294 nan 8.290 nan 0.000 0.429 297 E N 3.346 123.570 120.200 0.040 0.000 2.490 297 E HA 0.168 4.513 4.350 -0.008 0.000 0.232 297 E C -0.564 176.059 176.600 0.037 0.000 1.091 297 E CA -0.167 56.254 56.400 0.034 0.000 1.050 297 E CB 0.626 30.342 29.700 0.027 0.000 1.342 297 E HN 0.564 nan 8.360 nan 0.000 0.454 298 E N 1.021 121.250 120.200 0.047 0.000 2.508 298 E HA -0.083 4.262 4.350 -0.008 0.000 0.266 298 E C 0.898 177.518 176.600 0.034 0.000 1.010 298 E CA 0.114 56.546 56.400 0.053 0.000 0.955 298 E CB 0.936 30.678 29.700 0.071 0.000 0.946 298 E HN 0.286 nan 8.360 nan 0.000 0.454 299 V N 1.659 121.591 119.914 0.030 0.000 4.563 299 V HA -0.128 3.987 4.120 -0.008 0.000 0.252 299 V C 1.269 177.358 176.094 -0.008 0.000 0.957 299 V CA 0.580 62.885 62.300 0.008 0.000 0.781 299 V CB -0.253 31.565 31.823 -0.009 0.000 1.086 299 V HN 0.960 nan 8.190 nan 0.000 0.333 300 Q N -2.426 117.346 119.800 -0.048 0.000 1.643 300 Q HA 0.212 4.547 4.340 -0.008 0.000 0.147 300 Q C 1.221 177.109 176.000 -0.186 0.000 0.558 300 Q CA 0.717 56.457 55.803 -0.104 0.000 0.894 300 Q CB -0.310 28.416 28.738 -0.020 0.000 0.961 300 Q HN 1.135 nan 8.270 nan 0.000 0.213 301 G N 1.780 110.540 108.800 -0.065 0.000 2.503 301 G HA2 -0.439 3.516 3.960 -0.008 0.000 0.672 301 G HA3 -0.439 3.516 3.960 -0.008 0.000 0.672 301 G C 0.089 174.939 174.900 -0.083 0.000 1.398 301 G CA 0.747 45.832 45.100 -0.026 0.000 0.914 301 G HN 0.773 nan 8.290 nan 0.000 0.509 302 S N -0.403 115.277 115.700 -0.033 0.000 4.080 302 S HA -0.099 4.365 4.470 -0.008 0.000 0.487 302 S C 0.487 174.997 174.600 -0.149 0.000 0.925 302 S CA 0.702 58.885 58.200 -0.028 0.000 1.594 302 S CB -0.713 62.477 63.200 -0.017 0.000 0.960 302 S HN 0.556 nan 8.310 nan 0.000 0.565 303 Y N 2.879 122.973 120.300 -0.345 0.000 2.881 303 Y HA 0.404 4.949 4.550 -0.008 0.000 0.369 303 Y C 1.204 176.802 175.900 -0.503 0.000 1.066 303 Y CA -0.034 57.554 58.100 -0.855 0.000 1.616 303 Y CB -0.334 37.638 38.460 -0.813 0.000 1.436 303 Y HN 0.778 nan 8.280 nan 0.000 0.505 304 A N -0.181 122.601 122.820 -0.064 0.000 2.827 304 A HA 0.163 4.478 4.320 -0.008 0.000 0.300 304 A C -0.194 177.456 177.584 0.110 0.000 1.237 304 A CA -0.306 51.749 52.037 0.029 0.000 0.964 304 A CB -0.190 18.822 19.000 0.020 0.000 1.143 304 A HN 0.218 nan 8.150 nan 0.000 0.554 305 D N 0.548 121.094 120.400 0.242 0.000 2.373 305 D HA 0.210 4.844 4.640 -0.008 0.000 0.227 305 D C 1.229 177.643 176.300 0.190 0.000 1.091 305 D CA 0.396 54.522 54.000 0.211 0.000 0.840 305 D CB 1.330 42.267 40.800 0.228 0.000 1.060 305 D HN 0.187 nan 8.370 nan 0.000 0.502 306 S N 3.775 119.542 115.700 0.113 0.000 2.481 306 S HA -0.079 4.386 4.470 -0.008 0.000 0.231 306 S C 1.690 176.329 174.600 0.065 0.000 0.996 306 S CA 0.257 58.510 58.200 0.088 0.000 0.942 306 S CB 0.038 63.274 63.200 0.060 0.000 0.768 306 S HN 0.467 nan 8.310 nan 0.000 0.520 307 R N 0.881 121.412 120.500 0.053 0.000 2.075 307 R HA 0.127 4.462 4.340 -0.008 0.000 0.232 307 R C 2.454 178.758 176.300 0.008 0.000 1.126 307 R CA 1.721 57.835 56.100 0.024 0.000 0.963 307 R CB -0.460 29.848 30.300 0.013 0.000 0.858 307 R HN 0.710 nan 8.270 nan 0.000 0.435 308 I N -1.630 118.939 120.570 -0.001 0.000 3.228 308 I HA -0.024 4.141 4.170 -0.008 0.000 0.279 308 I C 1.640 177.766 176.117 0.015 0.000 1.221 308 I CA 0.541 61.805 61.300 -0.059 0.000 1.458 308 I CB 0.241 38.089 38.000 -0.253 0.000 1.105 308 I HN -0.152 nan 8.210 nan 0.000 0.445 309 V N 2.098 122.075 119.914 0.105 0.000 2.261 309 V HA -0.274 3.841 4.120 -0.008 0.000 0.246 309 V C 2.899 179.033 176.094 0.066 0.000 1.047 309 V CA 2.501 64.879 62.300 0.130 0.000 1.015 309 V CB -0.692 31.212 31.823 0.134 0.000 0.642 309 V HN 0.725 nan 8.190 nan 0.000 0.446 310 S N -0.280 115.449 115.700 0.047 0.000 2.359 310 S HA -0.298 4.167 4.470 -0.008 0.000 0.224 310 S C 1.953 176.562 174.600 0.016 0.000 1.035 310 S CA 1.657 59.875 58.200 0.031 0.000 1.018 310 S CB -0.480 62.735 63.200 0.025 0.000 0.876 310 S HN 0.570 nan 8.310 nan 0.000 0.448 311 K N 0.972 121.375 120.400 0.005 0.000 2.057 311 K HA 0.099 4.414 4.320 -0.008 0.000 0.207 311 K C 2.047 178.635 176.600 -0.019 0.000 1.049 311 K CA 1.083 57.363 56.287 -0.011 0.000 0.931 311 K CB -0.492 31.993 32.500 -0.025 0.000 0.714 311 K HN 0.311 nan 8.250 nan 0.000 0.440 312 L N 0.192 121.410 121.223 -0.007 0.000 2.351 312 L HA -0.192 4.143 4.340 -0.008 0.000 0.220 312 L C 2.034 178.886 176.870 -0.031 0.000 1.127 312 L CA 0.922 55.757 54.840 -0.008 0.000 0.786 312 L CB -0.373 41.713 42.059 0.046 0.000 0.914 312 L HN 0.339 nan 8.230 nan 0.000 0.443 313 G N -0.994 107.795 108.800 -0.017 0.000 2.624 313 G HA2 -0.148 3.807 3.960 -0.008 0.000 0.216 313 G HA3 -0.148 3.807 3.960 -0.008 0.000 0.216 313 G C 1.088 175.953 174.900 -0.058 0.000 1.274 313 G CA 0.367 45.453 45.100 -0.022 0.000 0.856 313 G HN 0.330 nan 8.290 nan 0.000 0.555 314 E N 0.400 120.583 120.200 -0.030 0.000 2.348 314 E HA -0.362 3.983 4.350 -0.008 0.000 0.234 314 E C 2.542 179.110 176.600 -0.052 0.000 1.110 314 E CA 1.740 58.123 56.400 -0.028 0.000 0.987 314 E CB -0.258 29.435 29.700 -0.011 0.000 0.834 314 E HN 0.409 nan 8.360 nan 0.000 0.468 315 A N 0.190 122.964 122.820 -0.076 0.000 1.909 315 A HA 0.112 4.427 4.320 -0.008 0.000 0.210 315 A C 2.000 179.468 177.584 -0.193 0.000 1.273 315 A CA 0.524 52.504 52.037 -0.096 0.000 0.654 315 A CB -0.328 18.633 19.000 -0.066 0.000 0.945 315 A HN 0.166 nan 8.150 nan 0.000 0.471 316 M N -0.719 118.721 119.600 -0.267 0.000 2.435 316 M HA 0.035 4.510 4.480 -0.008 0.000 0.262 316 M C 1.359 177.079 176.300 -0.966 0.000 1.065 316 M CA 1.344 56.327 55.300 -0.528 0.000 1.076 316 M CB -0.197 32.151 32.600 -0.421 0.000 1.403 316 M HN 0.712 nan 8.290 nan 0.000 0.454 317 G N -0.485 107.991 108.800 -0.540 0.000 2.972 317 G HA2 -0.302 3.653 3.960 -0.008 0.000 0.265 317 G HA3 -0.302 3.653 3.960 -0.008 0.000 0.265 317 G C 0.006 174.790 174.900 -0.193 0.000 1.506 317 G CA -0.255 44.616 45.100 -0.381 0.000 1.016 317 G HN 0.435 nan 8.290 nan 0.000 0.563 318 F N 0.704 120.715 119.950 0.101 0.000 1.382 318 F HA 0.054 4.576 4.527 -0.008 0.000 0.067 318 F C 1.367 177.251 175.800 0.141 0.000 0.135 318 F CA 0.620 58.725 58.000 0.174 0.000 0.286 318 F CB -1.724 37.351 39.000 0.125 0.000 0.714 318 F HN 1.803 nan 8.300 nan 0.000 0.665 319 S N -1.075 114.892 115.700 0.446 0.000 2.566 319 S HA 0.553 5.018 4.470 -0.008 0.000 0.298 319 S C 0.382 175.079 174.600 0.161 0.000 1.083 319 S CA -0.328 58.031 58.200 0.263 0.000 0.978 319 S CB 2.550 65.914 63.200 0.273 0.000 1.073 319 S HN 0.560 nan 8.310 nan 0.000 0.491 320 E N 1.997 122.263 120.200 0.111 0.000 2.019 320 E HA -0.293 4.052 4.350 -0.008 0.000 0.208 320 E C 1.271 177.915 176.600 0.074 0.000 1.030 320 E CA 2.124 58.568 56.400 0.073 0.000 0.856 320 E CB -0.754 28.984 29.700 0.064 0.000 0.781 320 E HN 0.918 nan 8.360 nan 0.000 0.471 321 D N 0.576 121.031 120.400 0.092 0.000 2.133 321 D HA -0.268 4.367 4.640 -0.008 0.000 0.195 321 D C 2.028 178.409 176.300 0.136 0.000 0.997 321 D CA 1.359 55.413 54.000 0.090 0.000 0.840 321 D CB -0.764 40.085 40.800 0.082 0.000 0.947 321 D HN 0.295 nan 8.370 nan 0.000 0.452 322 Y N 1.471 121.787 120.300 0.027 0.000 2.128 322 Y HA -0.167 4.378 4.550 -0.008 0.000 0.284 322 Y C 1.965 177.874 175.900 0.014 0.000 1.154 322 Y CA 0.918 59.024 58.100 0.010 0.000 1.149 322 Y CB -0.773 37.695 38.460 0.012 0.000 0.976 322 Y HN 0.051 nan 8.280 nan 0.000 0.505 323 I N -0.626 119.850 120.570 -0.156 0.000 2.163 323 I HA -0.286 3.879 4.170 -0.008 0.000 0.240 323 I C 2.352 178.431 176.117 -0.063 0.000 1.081 323 I CA 1.494 62.664 61.300 -0.217 0.000 1.353 323 I CB -0.603 37.332 38.000 -0.109 0.000 1.054 323 I HN 0.051 nan 8.210 nan 0.000 0.407 324 V N 0.362 120.274 119.914 -0.003 0.000 2.392 324 V HA -0.293 3.822 4.120 -0.008 0.000 0.249 324 V C 2.364 178.455 176.094 -0.005 0.000 1.059 324 V CA 1.838 64.141 62.300 0.006 0.000 1.051 324 V CB -0.779 31.058 31.823 0.025 0.000 0.658 324 V HN 0.441 nan 8.190 nan 0.000 0.455 325 E N 0.354 120.569 120.200 0.025 0.000 2.006 325 E HA -0.179 4.166 4.350 -0.008 0.000 0.192 325 E C 2.395 178.992 176.600 -0.005 0.000 0.993 325 E CA 1.237 57.652 56.400 0.026 0.000 0.808 325 E CB -0.360 29.385 29.700 0.075 0.000 0.764 325 E HN 0.528 nan 8.360 nan 0.000 0.449 326 A N 0.824 123.654 122.820 0.016 0.000 2.104 326 A HA -0.204 4.111 4.320 -0.008 0.000 0.223 326 A C 1.996 179.507 177.584 -0.122 0.000 1.164 326 A CA 1.375 53.395 52.037 -0.029 0.000 0.659 326 A CB -0.518 18.453 19.000 -0.049 0.000 0.808 326 A HN 0.217 nan 8.150 nan 0.000 0.465 327 L N -2.099 119.042 121.223 -0.137 0.000 2.616 327 L HA 0.101 4.436 4.340 -0.008 0.000 0.229 327 L C 2.372 179.098 176.870 -0.239 0.000 1.110 327 L CA 0.026 54.719 54.840 -0.245 0.000 0.884 327 L CB -0.042 41.908 42.059 -0.182 0.000 1.115 327 L HN 0.305 nan 8.230 nan 0.000 0.481 328 R N -0.403 120.011 120.500 -0.143 0.000 2.119 328 R HA 0.075 4.410 4.340 -0.008 0.000 0.222 328 R C 1.037 177.261 176.300 -0.127 0.000 1.088 328 R CA 0.102 56.131 56.100 -0.118 0.000 0.984 328 R CB -0.363 29.898 30.300 -0.066 0.000 0.884 328 R HN 0.147 nan 8.270 nan 0.000 0.447 329 S N 1.475 117.101 115.700 -0.124 0.000 2.527 329 S HA -0.125 4.340 4.470 -0.008 0.000 0.274 329 S C 0.534 175.059 174.600 -0.125 0.000 1.349 329 S CA 0.320 58.456 58.200 -0.107 0.000 1.011 329 S CB 0.251 63.391 63.200 -0.099 0.000 0.837 329 S HN 0.225 nan 8.310 nan 0.000 0.524 330 D N 1.979 122.326 120.400 -0.088 0.000 2.561 330 D HA 0.249 4.884 4.640 -0.008 0.000 0.232 330 D C -0.080 176.175 176.300 -0.075 0.000 1.198 330 D CA 0.270 54.222 54.000 -0.079 0.000 0.826 330 D CB -0.135 40.634 40.800 -0.051 0.000 0.992 330 D HN 0.489 nan 8.370 nan 0.000 0.490 331 E N -0.766 119.372 120.200 -0.103 0.000 3.309 331 E HA -0.097 4.248 4.350 -0.008 0.000 0.363 331 E C -1.048 175.506 176.600 -0.077 0.000 1.245 331 E CA -0.760 55.585 56.400 -0.091 0.000 1.562 331 E CB -0.037 29.633 29.700 -0.050 0.000 1.084 331 E HN 0.011 nan 8.360 nan 0.000 0.383 332 N N 2.260 120.925 118.700 -0.058 0.000 1.754 332 N HA -0.175 4.559 4.740 -0.008 0.000 0.295 332 N C -0.583 174.922 175.510 -0.008 0.000 1.315 332 N CA 1.035 54.071 53.050 -0.022 0.000 0.950 332 N CB -0.582 37.915 38.487 0.017 0.000 1.311 332 N HN 0.315 nan 8.380 nan 0.000 0.479 333 N N 1.297 119.988 118.700 -0.015 0.000 2.514 333 N HA 0.189 4.924 4.740 -0.008 0.000 0.299 333 N C 0.697 176.229 175.510 0.036 0.000 1.292 333 N CA -0.725 52.330 53.050 0.007 0.000 0.963 333 N CB 0.571 39.059 38.487 0.002 0.000 1.124 333 N HN 0.418 nan 8.380 nan 0.000 0.580 334 E N -0.559 119.671 120.200 0.050 0.000 2.427 334 E HA -0.011 4.334 4.350 -0.008 0.000 0.196 334 E C 0.853 177.504 176.600 0.085 0.000 1.028 334 E CA 0.240 56.688 56.400 0.081 0.000 0.864 334 E CB 0.213 29.972 29.700 0.099 0.000 0.813 334 E HN 0.238 nan 8.360 nan 0.000 0.514 335 V N 0.664 120.610 119.914 0.054 0.000 3.354 335 V HA -0.038 4.076 4.120 -0.008 0.000 0.258 335 V C 1.191 177.349 176.094 0.108 0.000 1.159 335 V CA 0.893 63.228 62.300 0.057 0.000 1.125 335 V CB -0.016 31.781 31.823 -0.044 0.000 0.774 335 V HN 0.074 nan 8.190 nan 0.000 0.464 336 K N 1.157 121.602 120.400 0.075 0.000 2.708 336 K HA 0.108 4.423 4.320 -0.008 0.000 0.219 336 K C 0.993 177.814 176.600 0.369 0.000 1.068 336 K CA 0.294 56.674 56.287 0.154 0.000 1.212 336 K CB 0.028 32.397 32.500 -0.218 0.000 0.978 336 K HN 0.758 nan 8.250 nan 0.000 0.475 337 E N -2.248 118.114 120.200 0.271 0.000 2.646 337 E HA 0.108 4.453 4.350 -0.008 0.000 0.207 337 E C 1.139 177.848 176.600 0.182 0.000 0.922 337 E CA -0.003 56.536 56.400 0.232 0.000 1.482 337 E CB 0.084 29.886 29.700 0.170 0.000 1.509 337 E HN 0.098 nan 8.360 nan 0.000 0.831 338 A N 0.439 123.349 122.820 0.149 0.000 2.132 338 A HA 0.118 4.433 4.320 -0.008 0.000 0.213 338 A C 1.646 179.288 177.584 0.097 0.000 1.154 338 A CA 0.465 52.536 52.037 0.057 0.000 0.753 338 A CB -0.565 18.455 19.000 0.033 0.000 0.826 338 A HN 0.388 nan 8.150 nan 0.000 0.469 339 Y N 1.021 121.368 120.300 0.078 0.000 2.153 339 Y HA -0.120 4.425 4.550 -0.008 0.000 0.289 339 Y C 1.965 177.896 175.900 0.053 0.000 1.119 339 Y CA 2.112 60.259 58.100 0.078 0.000 1.116 339 Y CB -0.401 38.157 38.460 0.164 0.000 1.004 339 Y HN 0.376 nan 8.280 nan 0.000 0.501 340 N N 0.437 119.312 118.700 0.292 0.000 2.348 340 N HA -0.195 4.540 4.740 -0.008 0.000 0.185 340 N C 1.836 177.433 175.510 0.145 0.000 1.019 340 N CA 1.032 54.191 53.050 0.182 0.000 0.880 340 N CB -0.118 38.473 38.487 0.173 0.000 0.965 340 N HN 0.404 nan 8.380 nan 0.000 0.437 341 L N 0.631 121.896 121.223 0.071 0.000 2.044 341 L HA -0.046 4.289 4.340 -0.008 0.000 0.205 341 L C 1.763 178.586 176.870 -0.079 0.000 1.075 341 L CA 0.916 55.697 54.840 -0.099 0.000 0.747 341 L CB -0.075 41.844 42.059 -0.232 0.000 0.903 341 L HN 0.234 nan 8.230 nan 0.000 0.435 342 L N -0.794 120.378 121.223 -0.085 0.000 2.265 342 L HA -0.242 4.093 4.340 -0.008 0.000 0.215 342 L C 2.404 179.209 176.870 -0.107 0.000 1.117 342 L CA 1.109 55.887 54.840 -0.104 0.000 0.782 342 L CB -0.826 41.145 42.059 -0.146 0.000 0.914 342 L HN 0.475 nan 8.230 nan 0.000 0.441 343 H N 0.136 119.083 119.070 -0.206 0.000 2.384 343 H HA -0.150 4.401 4.556 -0.008 0.000 0.300 343 H C 2.234 177.527 175.328 -0.059 0.000 1.057 343 H CA 1.667 57.608 56.048 -0.180 0.000 1.370 343 H CB 0.298 29.934 29.762 -0.211 0.000 1.417 343 H HN 0.281 nan 8.280 nan 0.000 0.527 344 E N 0.166 120.357 120.200 -0.014 0.000 2.077 344 E HA -0.186 4.159 4.350 -0.008 0.000 0.193 344 E C 1.744 178.351 176.600 0.012 0.000 0.989 344 E CA 1.386 57.802 56.400 0.025 0.000 0.800 344 E CB -0.079 29.733 29.700 0.186 0.000 0.746 344 E HN 0.667 nan 8.360 nan 0.000 0.452 345 N N 0.146 118.863 118.700 0.028 0.000 2.104 345 N HA -0.231 4.504 4.740 -0.008 0.000 0.190 345 N C 2.031 177.499 175.510 -0.071 0.000 1.024 345 N CA 1.040 54.096 53.050 0.010 0.000 0.853 345 N CB -0.142 38.350 38.487 0.009 0.000 1.008 345 N HN 0.249 nan 8.380 nan 0.000 0.424 346 Q N 1.247 120.974 119.800 -0.122 0.000 2.020 346 Q HA -0.146 4.189 4.340 -0.008 0.000 0.202 346 Q C 2.260 178.169 176.000 -0.153 0.000 0.982 346 Q CA 1.400 57.116 55.803 -0.144 0.000 0.838 346 Q CB -0.255 28.373 28.738 -0.184 0.000 0.899 346 Q HN 0.238 nan 8.270 nan 0.000 0.423 347 V N 2.147 121.927 119.914 -0.222 0.000 2.392 347 V HA -0.223 3.892 4.120 -0.008 0.000 0.249 347 V C 2.162 178.210 176.094 -0.075 0.000 1.059 347 V CA 2.002 64.203 62.300 -0.165 0.000 1.051 347 V CB -0.599 31.105 31.823 -0.198 0.000 0.658 347 V HN 0.585 nan 8.190 nan 0.000 0.455 348 I N -1.770 118.767 120.570 -0.056 0.000 3.684 348 I HA 0.058 4.223 4.170 -0.008 0.000 0.304 348 I C 1.978 178.060 176.117 -0.058 0.000 1.278 348 I CA 1.213 62.503 61.300 -0.017 0.000 1.272 348 I CB -0.228 37.772 38.000 0.000 0.000 1.029 348 I HN 0.356 nan 8.210 nan 0.000 0.458 349 Q N 1.494 121.245 119.800 -0.082 0.000 2.339 349 Q HA -0.055 4.280 4.340 -0.008 0.000 0.205 349 Q C 2.086 178.051 176.000 -0.058 0.000 0.925 349 Q CA 1.131 56.876 55.803 -0.095 0.000 0.898 349 Q CB -0.084 28.602 28.738 -0.087 0.000 1.013 349 Q HN 0.494 nan 8.270 nan 0.000 0.504 350 E N 0.486 120.660 120.200 -0.043 0.000 2.072 350 E HA -0.110 4.235 4.350 -0.008 0.000 0.190 350 E C 1.336 177.959 176.600 0.037 0.000 0.982 350 E CA 0.901 57.294 56.400 -0.010 0.000 0.803 350 E CB 0.171 29.844 29.700 -0.046 0.000 0.755 350 E HN 0.277 nan 8.360 nan 0.000 0.453 351 K N 0.188 120.603 120.400 0.024 0.000 2.283 351 K HA -0.035 4.279 4.320 -0.008 0.000 0.202 351 K C 2.207 178.845 176.600 0.063 0.000 1.048 351 K CA 0.393 56.712 56.287 0.053 0.000 0.948 351 K CB 0.079 32.608 32.500 0.049 0.000 0.742 351 K HN 0.111 nan 8.250 nan 0.000 0.458 352 L N 0.745 121.964 121.223 -0.007 0.000 2.049 352 L HA -0.155 4.180 4.340 -0.008 0.000 0.203 352 L C 2.568 179.438 176.870 0.001 0.000 1.074 352 L CA 1.249 56.019 54.840 -0.115 0.000 0.749 352 L CB -0.139 41.734 42.059 -0.309 0.000 0.907 352 L HN 0.272 nan 8.230 nan 0.000 0.439 353 E N -1.422 118.785 120.200 0.011 0.000 2.102 353 E HA -0.225 4.120 4.350 -0.008 0.000 0.190 353 E C 0.886 177.532 176.600 0.076 0.000 0.971 353 E CA 0.597 57.014 56.400 0.029 0.000 0.821 353 E CB -0.387 29.316 29.700 0.005 0.000 0.777 353 E HN 0.435 nan 8.360 nan 0.000 0.460 354 H N 0.460 119.552 119.070 0.037 0.000 3.262 354 H HA 0.143 4.694 4.556 -0.008 0.000 0.270 354 H C -1.309 174.088 175.328 0.115 0.000 1.431 354 H CA 0.421 56.496 56.048 0.045 0.000 1.237 354 H CB -0.798 28.979 29.762 0.025 0.000 1.443 354 H HN 0.291 nan 8.280 nan 0.000 0.609 355 H N -0.413 118.662 119.070 0.009 0.000 3.222 355 H HA 0.155 4.705 4.556 -0.009 0.000 0.315 355 H C -0.502 174.879 175.328 0.089 0.000 1.116 355 H CA -0.454 55.615 56.048 0.036 0.000 1.511 355 H CB -0.279 29.527 29.762 0.074 0.000 2.059 355 H HN 0.539 nan 8.280 nan 0.000 0.420 356 H N 0.000 118.745 119.070 -0.542 0.000 2.539 356 H HA 0.000 4.551 4.556 -0.009 0.000 0.296 356 H CA 0.000 55.746 56.048 -0.504 0.000 1.023 356 H CB 0.000 29.267 29.762 -0.824 0.000 1.292 356 H HN 0.000 nan 8.280 nan 0.000 0.496