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 3cuq_1_A DATA FIRST_RESID 34 DATA SEQUENCE AQMSKQLDMF KTNLEEFASK HKQEIRKNPE FRVQFQDMCA TIGVDPLASG DATA SEQUENCE KGFWSEMLGV GDFYYELGVQ IIEVCLALKH RNGGLITLEE LHQQVLKGRG DATA SEQUENCE KFAQDVSQDD LIRAIKKLKA LGTGFGIIPV GGTYLIQSVP AELNMDHTVV DATA SEQUENCE LQLAEKNGYV TVSEIKASLK WETERARQVL EHLLKEGLAW LDLQAPGEAH DATA SEQUENCE YWLPALFTDL YSQEITAEE 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 34 A HA 0.000 nan 4.320 nan 0.000 0.244 34 A C 0.000 177.591 177.584 0.011 0.000 1.274 34 A CA 0.000 52.044 52.037 0.011 0.000 0.836 34 A CB 0.000 19.009 19.000 0.014 0.000 0.831 35 Q N -0.033 119.771 119.800 0.007 0.000 2.124 35 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 35 Q C 1.443 177.447 176.000 0.007 0.000 0.977 35 Q CA 1.738 57.545 55.803 0.006 0.000 0.850 35 Q CB -0.016 28.723 28.738 0.003 0.000 0.901 35 Q HN 0.735 nan 8.270 nan 0.000 0.429 36 M N -1.074 118.529 119.600 0.005 0.000 2.486 36 M HA -0.002 4.480 4.480 0.002 0.000 0.264 36 M C 2.161 178.469 176.300 0.014 0.000 1.125 36 M CA 0.554 55.856 55.300 0.004 0.000 1.144 36 M CB -0.413 32.184 32.600 -0.005 0.000 1.353 36 M HN 0.048 nan 8.290 nan 0.000 0.466 37 S N 0.856 116.568 115.700 0.020 0.000 2.447 37 S HA -0.139 4.332 4.470 0.002 0.000 0.233 37 S C 1.896 176.521 174.600 0.042 0.000 1.006 37 S CA 1.244 59.464 58.200 0.034 0.000 0.957 37 S CB -0.092 63.127 63.200 0.031 0.000 0.773 37 S HN 0.420 nan 8.310 nan 0.000 0.507 38 K N 0.607 121.027 120.400 0.033 0.000 2.002 38 K HA -0.128 4.193 4.320 0.002 0.000 0.209 38 K C 2.056 178.685 176.600 0.047 0.000 1.048 38 K CA 1.696 58.004 56.287 0.035 0.000 0.930 38 K CB -0.283 32.233 32.500 0.026 0.000 0.714 38 K HN 0.454 nan 8.250 nan 0.000 0.438 39 Q N 0.476 120.303 119.800 0.045 0.000 2.436 39 Q HA -0.101 4.241 4.340 0.002 0.000 0.209 39 Q C 1.966 178.021 176.000 0.091 0.000 0.965 39 Q CA 0.405 56.243 55.803 0.058 0.000 0.910 39 Q CB 0.039 28.797 28.738 0.033 0.000 0.980 39 Q HN 0.247 nan 8.270 nan 0.000 0.491 40 L N 1.073 122.349 121.223 0.090 0.000 1.988 40 L HA -0.162 4.179 4.340 0.002 0.000 0.207 40 L C 1.098 178.090 176.870 0.202 0.000 1.071 40 L CA 2.085 57.012 54.840 0.144 0.000 0.744 40 L CB -0.275 41.854 42.059 0.117 0.000 0.893 40 L HN 0.040 nan 8.230 nan 0.000 0.433 41 D N -1.180 119.299 120.400 0.131 0.000 2.218 41 D HA -0.182 4.459 4.640 0.002 0.000 0.204 41 D C 2.226 178.570 176.300 0.074 0.000 0.976 41 D CA 1.127 55.181 54.000 0.089 0.000 0.853 41 D CB -0.063 40.768 40.800 0.051 0.000 0.939 41 D HN 0.328 nan 8.370 nan 0.000 0.481 42 M N -0.522 119.136 119.600 0.097 0.000 2.082 42 M HA -0.190 4.291 4.480 0.002 0.000 0.258 42 M C 1.990 178.358 176.300 0.113 0.000 1.071 42 M CA 1.457 56.813 55.300 0.093 0.000 1.103 42 M CB -0.568 32.098 32.600 0.110 0.000 1.307 42 M HN 0.104 nan 8.290 nan 0.000 0.409 43 F N 1.022 120.979 119.950 0.011 0.000 2.134 43 F HA -0.243 4.285 4.527 0.002 0.000 0.299 43 F C 2.374 178.144 175.800 -0.050 0.000 1.097 43 F CA 1.591 59.588 58.000 -0.004 0.000 1.264 43 F CB -0.072 38.948 39.000 0.033 0.000 1.001 43 F HN 0.042 nan 8.300 nan 0.000 0.479 44 K N -0.479 119.935 120.400 0.023 0.000 2.032 44 K HA -0.258 4.063 4.320 0.002 0.000 0.218 44 K C 1.880 178.326 176.600 -0.257 0.000 1.054 44 K CA 2.576 58.723 56.287 -0.233 0.000 0.941 44 K CB -0.832 31.522 32.500 -0.242 0.000 0.720 44 K HN 0.391 nan 8.250 nan 0.000 0.449 45 T N -0.243 114.212 114.554 -0.165 0.000 2.995 45 T HA -0.017 4.334 4.350 0.002 0.000 0.269 45 T C 1.446 176.058 174.700 -0.148 0.000 1.091 45 T CA 0.878 62.895 62.100 -0.139 0.000 1.128 45 T CB -0.181 68.637 68.868 -0.084 0.000 0.891 45 T HN 0.120 nan 8.240 nan 0.000 0.492 46 N N 1.575 120.152 118.700 -0.206 0.000 2.142 46 N HA 0.063 4.804 4.740 0.002 0.000 0.186 46 N C 1.828 177.193 175.510 -0.240 0.000 1.023 46 N CA 0.724 53.642 53.050 -0.221 0.000 0.852 46 N CB -0.526 37.784 38.487 -0.296 0.000 0.998 46 N HN 0.331 nan 8.380 nan 0.000 0.424 47 L N 1.493 122.470 121.223 -0.410 0.000 2.056 47 L HA -0.095 4.246 4.340 0.002 0.000 0.207 47 L C 2.085 178.908 176.870 -0.079 0.000 1.078 47 L CA 1.275 55.931 54.840 -0.307 0.000 0.749 47 L CB -0.114 41.624 42.059 -0.536 0.000 0.901 47 L HN 0.126 nan 8.230 nan 0.000 0.433 48 E N -0.445 119.670 120.200 -0.143 0.000 2.085 48 E HA -0.312 4.039 4.350 0.002 0.000 0.194 48 E C 1.961 178.527 176.600 -0.057 0.000 0.994 48 E CA 1.547 57.885 56.400 -0.103 0.000 0.801 48 E CB -0.062 29.560 29.700 -0.131 0.000 0.743 48 E HN 0.529 nan 8.360 nan 0.000 0.453 49 E N 0.424 120.600 120.200 -0.040 0.000 2.031 49 E HA -0.213 4.139 4.350 0.002 0.000 0.193 49 E C 1.864 178.477 176.600 0.023 0.000 0.994 49 E CA 0.933 57.320 56.400 -0.021 0.000 0.800 49 E CB -0.205 29.489 29.700 -0.010 0.000 0.752 49 E HN 0.219 nan 8.360 nan 0.000 0.447 50 F N 0.979 120.893 119.950 -0.061 0.000 2.085 50 F HA -0.346 4.182 4.527 0.002 0.000 0.299 50 F C 2.055 177.888 175.800 0.054 0.000 1.096 50 F CA 1.856 59.879 58.000 0.039 0.000 1.227 50 F CB -0.264 38.734 39.000 -0.002 0.000 0.983 50 F HN 0.136 nan 8.300 nan 0.000 0.482 51 A N 0.032 122.829 122.820 -0.039 0.000 1.858 51 A HA -0.228 4.094 4.320 0.002 0.000 0.216 51 A C 2.315 179.800 177.584 -0.165 0.000 1.190 51 A CA 2.269 54.228 52.037 -0.130 0.000 0.617 51 A CB -1.513 17.450 19.000 -0.061 0.000 0.827 51 A HN 0.555 nan 8.150 nan 0.000 0.443 52 S N -0.496 115.121 115.700 -0.138 0.000 2.402 52 S HA -0.196 4.275 4.470 0.002 0.000 0.233 52 S C 1.717 176.197 174.600 -0.200 0.000 1.030 52 S CA 1.854 59.969 58.200 -0.142 0.000 1.003 52 S CB -0.230 62.903 63.200 -0.112 0.000 0.813 52 S HN 0.594 nan 8.310 nan 0.000 0.477 53 K N -0.246 119.960 120.400 -0.322 0.000 2.355 53 K HA 0.204 4.525 4.320 0.002 0.000 0.198 53 K C 0.197 176.442 176.600 -0.592 0.000 1.039 53 K CA 0.091 56.106 56.287 -0.453 0.000 1.075 53 K CB 0.242 32.427 32.500 -0.526 0.000 0.870 53 K HN 0.602 nan 8.250 nan 0.000 0.540 54 H N -0.914 118.002 119.070 -0.257 0.000 2.567 54 H HA 0.137 4.694 4.556 0.002 0.000 0.267 54 H C 0.974 176.157 175.328 -0.242 0.000 1.148 54 H CA -0.325 55.542 56.048 -0.301 0.000 1.031 54 H CB 0.925 30.395 29.762 -0.487 0.000 1.691 54 H HN 0.002 nan 8.280 nan 0.000 0.588 55 K N 1.609 121.936 120.400 -0.121 0.000 1.965 55 K HA -0.193 4.128 4.320 0.002 0.000 0.218 55 K C 2.106 178.658 176.600 -0.080 0.000 1.048 55 K CA 1.912 58.139 56.287 -0.101 0.000 0.960 55 K CB 0.179 32.622 32.500 -0.095 0.000 0.732 55 K HN 0.317 nan 8.250 nan 0.000 0.444 56 Q N 0.317 120.071 119.800 -0.076 0.000 2.488 56 Q HA -0.120 4.221 4.340 0.002 0.000 0.211 56 Q C 1.305 177.270 176.000 -0.058 0.000 0.967 56 Q CA 1.054 56.815 55.803 -0.069 0.000 0.926 56 Q CB 0.056 28.761 28.738 -0.054 0.000 0.992 56 Q HN 0.451 nan 8.270 nan 0.000 0.506 57 E N 1.360 121.528 120.200 -0.053 0.000 2.031 57 E HA -0.096 4.255 4.350 0.002 0.000 0.193 57 E C 2.245 178.892 176.600 0.077 0.000 0.994 57 E CA 1.069 57.434 56.400 -0.058 0.000 0.800 57 E CB -0.259 29.319 29.700 -0.203 0.000 0.752 57 E HN 0.432 nan 8.360 nan 0.000 0.447 58 I N 0.805 121.474 120.570 0.164 0.000 2.264 58 I HA -0.274 3.897 4.170 0.002 0.000 0.248 58 I C 2.419 178.494 176.117 -0.069 0.000 1.111 58 I CA 1.234 62.615 61.300 0.135 0.000 1.382 58 I CB -0.142 37.864 38.000 0.010 0.000 1.060 58 I HN -0.024 nan 8.210 nan 0.000 0.418 59 R N -0.048 120.373 120.500 -0.133 0.000 2.276 59 R HA -0.063 4.279 4.340 0.002 0.000 0.203 59 R C 2.102 178.314 176.300 -0.146 0.000 1.017 59 R CA 0.594 56.553 56.100 -0.236 0.000 1.010 59 R CB 0.006 30.171 30.300 -0.226 0.000 0.900 59 R HN 0.277 nan 8.270 nan 0.000 0.469 60 K N 0.671 121.033 120.400 -0.063 0.000 2.287 60 K HA 0.019 4.340 4.320 0.002 0.000 0.199 60 K C -0.279 176.322 176.600 0.002 0.000 1.061 60 K CA 0.483 56.756 56.287 -0.022 0.000 0.976 60 K CB 0.444 32.932 32.500 -0.019 0.000 0.898 60 K HN 0.158 nan 8.250 nan 0.000 0.492 61 N N -0.264 118.450 118.700 0.023 0.000 2.346 61 N HA 0.232 4.973 4.740 0.002 0.000 0.289 61 N C -2.218 173.344 175.510 0.086 0.000 1.027 61 N CA -1.550 51.532 53.050 0.052 0.000 0.864 61 N CB 2.215 40.731 38.487 0.049 0.000 1.370 61 N HN -0.268 nan 8.380 nan 0.000 0.481 62 P HA -0.238 nan 4.420 nan 0.000 0.215 62 P C 0.680 178.039 177.300 0.099 0.000 1.157 62 P CA 1.385 64.529 63.100 0.075 0.000 0.874 62 P CB 0.255 31.996 31.700 0.068 0.000 0.790 63 E N -1.338 118.926 120.200 0.107 0.000 2.160 63 E HA -0.180 4.171 4.350 0.002 0.000 0.195 63 E C 1.874 178.576 176.600 0.171 0.000 0.991 63 E CA 0.840 57.309 56.400 0.115 0.000 0.810 63 E CB -0.646 29.115 29.700 0.103 0.000 0.742 63 E HN 0.285 nan 8.360 nan 0.000 0.466 64 F N 1.578 121.548 119.950 0.033 0.000 2.234 64 F HA -0.023 4.505 4.527 0.002 0.000 0.296 64 F C 2.301 178.156 175.800 0.091 0.000 1.089 64 F CA 0.903 58.930 58.000 0.045 0.000 1.343 64 F CB -0.039 38.970 39.000 0.014 0.000 1.040 64 F HN -0.168 nan 8.300 nan 0.000 0.498 65 R N -0.057 120.445 120.500 0.003 0.000 2.094 65 R HA -0.197 4.144 4.340 0.002 0.000 0.239 65 R C 2.162 178.458 176.300 -0.006 0.000 1.137 65 R CA 2.115 58.213 56.100 -0.004 0.000 0.943 65 R CB -1.102 29.256 30.300 0.097 0.000 0.850 65 R HN 0.229 nan 8.270 nan 0.000 0.433 66 V N 1.791 121.709 119.914 0.008 0.000 2.282 66 V HA -0.321 3.800 4.120 0.002 0.000 0.249 66 V C 2.529 178.584 176.094 -0.066 0.000 1.057 66 V CA 1.833 64.123 62.300 -0.017 0.000 1.032 66 V CB -0.637 31.189 31.823 0.005 0.000 0.645 66 V HN 0.391 nan 8.190 nan 0.000 0.447 67 Q N -0.197 119.562 119.800 -0.068 0.000 1.967 67 Q HA -0.295 4.046 4.340 0.002 0.000 0.210 67 Q C 2.171 178.105 176.000 -0.110 0.000 1.005 67 Q CA 2.494 58.253 55.803 -0.074 0.000 0.862 67 Q CB -1.190 27.523 28.738 -0.041 0.000 0.939 67 Q HN 0.650 nan 8.270 nan 0.000 0.417 68 F N 1.891 121.642 119.950 -0.331 0.000 2.085 68 F HA -0.324 4.204 4.527 0.002 0.000 0.299 68 F C 2.417 178.107 175.800 -0.183 0.000 1.096 68 F CA 2.014 59.864 58.000 -0.250 0.000 1.227 68 F CB -0.043 38.776 39.000 -0.301 0.000 0.983 68 F HN 0.140 nan 8.300 nan 0.000 0.482 69 Q N -0.131 119.390 119.800 -0.466 0.000 2.016 69 Q HA -0.216 4.125 4.340 0.002 0.000 0.200 69 Q C 1.882 177.628 176.000 -0.424 0.000 0.978 69 Q CA 1.667 57.133 55.803 -0.561 0.000 0.833 69 Q CB -0.407 28.165 28.738 -0.278 0.000 0.895 69 Q HN 0.394 nan 8.270 nan 0.000 0.427 70 D N 0.171 120.417 120.400 -0.256 0.000 2.221 70 D HA -0.125 4.516 4.640 0.002 0.000 0.204 70 D C 1.691 177.878 176.300 -0.189 0.000 0.982 70 D CA 1.109 54.997 54.000 -0.186 0.000 0.857 70 D CB 0.022 40.755 40.800 -0.112 0.000 0.934 70 D HN 0.241 nan 8.370 nan 0.000 0.475 71 M N -0.750 118.720 119.600 -0.217 0.000 2.288 71 M HA -0.098 4.383 4.480 0.002 0.000 0.266 71 M C 2.248 178.403 176.300 -0.241 0.000 1.072 71 M CA 0.462 55.656 55.300 -0.177 0.000 1.132 71 M CB 0.017 32.551 32.600 -0.110 0.000 1.386 71 M HN 0.112 nan 8.290 nan 0.000 0.432 72 C N 0.505 119.558 119.300 -0.411 0.000 2.413 72 C HA -0.140 4.321 4.460 0.002 0.000 0.276 72 C C 2.956 177.752 174.990 -0.324 0.000 1.248 72 C CA 1.314 60.044 59.018 -0.480 0.000 1.742 72 C CB -1.188 26.081 27.740 -0.786 0.000 2.017 72 C HN 0.636 nan 8.230 nan 0.000 0.481 73 A N -0.504 122.149 122.820 -0.278 0.000 2.066 73 A HA -0.099 4.222 4.320 0.002 0.000 0.218 73 A C 2.121 179.619 177.584 -0.143 0.000 1.157 73 A CA 2.061 53.979 52.037 -0.198 0.000 0.670 73 A CB -0.714 18.180 19.000 -0.177 0.000 0.804 73 A HN 0.584 nan 8.150 nan 0.000 0.453 74 T N 0.561 115.034 114.554 -0.134 0.000 2.812 74 T HA -0.071 4.280 4.350 0.002 0.000 0.264 74 T C 1.740 176.389 174.700 -0.086 0.000 1.042 74 T CA 1.345 63.389 62.100 -0.094 0.000 1.140 74 T CB -0.234 68.586 68.868 -0.079 0.000 0.870 74 T HN 0.347 nan 8.240 nan 0.000 0.445 75 I N 0.685 121.194 120.570 -0.102 0.000 2.315 75 I HA 0.061 4.232 4.170 0.002 0.000 0.248 75 I C 2.158 178.225 176.117 -0.084 0.000 1.117 75 I CA 1.230 62.481 61.300 -0.082 0.000 1.404 75 I CB -1.748 36.205 38.000 -0.079 0.000 1.071 75 I HN 0.510 nan 8.210 nan 0.000 0.419 76 G N 1.274 110.008 108.800 -0.110 0.000 2.145 76 G HA2 -0.107 3.854 3.960 0.002 0.000 0.176 76 G HA3 -0.107 3.854 3.960 0.002 0.000 0.176 76 G C 0.184 175.018 174.900 -0.110 0.000 1.013 76 G CA 0.136 45.177 45.100 -0.099 0.000 0.689 76 G HN 0.443 nan 8.290 nan 0.000 0.506 77 V N -2.886 116.931 119.914 -0.162 0.000 2.815 77 V HA 0.916 5.037 4.120 0.002 0.000 0.314 77 V C -0.723 175.192 176.094 -0.299 0.000 1.064 77 V CA -1.168 61.016 62.300 -0.193 0.000 0.952 77 V CB 2.433 34.147 31.823 -0.183 0.000 1.020 77 V HN 0.143 nan 8.190 nan 0.000 0.439 78 D N 3.260 123.501 120.400 -0.264 0.000 2.469 78 D HA 0.519 5.160 4.640 0.002 0.000 0.251 78 D C -1.707 174.439 176.300 -0.258 0.000 1.173 78 D CA -1.910 51.932 54.000 -0.262 0.000 0.882 78 D CB 2.500 43.214 40.800 -0.144 0.000 1.129 78 D HN 0.435 nan 8.370 nan 0.000 0.549 79 P HA -0.013 nan 4.420 nan 0.000 0.226 79 P C 1.152 178.503 177.300 0.085 0.000 1.153 79 P CA 0.423 63.407 63.100 -0.193 0.000 0.777 79 P CB 0.703 32.319 31.700 -0.141 0.000 0.794 80 L N -1.536 119.692 121.223 0.008 0.000 2.640 80 L HA 0.262 4.603 4.340 0.002 0.000 0.230 80 L C 2.398 179.404 176.870 0.226 0.000 1.123 80 L CA 0.291 55.199 54.840 0.113 0.000 0.900 80 L CB -0.527 41.501 42.059 -0.052 0.000 1.146 80 L HN -0.116 nan 8.230 nan 0.000 0.484 81 A N -0.307 122.581 122.820 0.112 0.000 1.902 81 A HA -0.094 4.227 4.320 0.002 0.000 0.217 81 A C 1.315 178.955 177.584 0.093 0.000 1.181 81 A CA 1.615 53.693 52.037 0.069 0.000 0.623 81 A CB -0.053 18.961 19.000 0.023 0.000 0.818 81 A HN 0.341 nan 8.150 nan 0.000 0.443 82 S N -3.993 111.821 115.700 0.189 0.000 2.556 82 S HA 0.512 4.983 4.470 0.002 0.000 0.271 82 S C 0.780 175.557 174.600 0.294 0.000 1.135 82 S CA 0.141 58.434 58.200 0.157 0.000 0.858 82 S CB 1.373 64.630 63.200 0.095 0.000 1.114 82 S HN 0.565 nan 8.310 nan 0.000 0.468 83 G N 1.732 110.675 108.800 0.239 0.000 2.511 83 G HA2 -0.024 3.938 3.960 0.002 0.000 0.217 83 G HA3 -0.024 3.938 3.960 0.002 0.000 0.217 83 G C 1.010 176.044 174.900 0.223 0.000 1.133 83 G CA 0.324 45.605 45.100 0.302 0.000 0.792 83 G HN 0.650 nan 8.290 nan 0.000 0.539 84 K N 0.829 121.331 120.400 0.169 0.000 2.487 84 K HA 0.143 4.464 4.320 0.002 0.000 0.192 84 K C 1.343 178.050 176.600 0.178 0.000 1.027 84 K CA -0.026 56.357 56.287 0.160 0.000 1.054 84 K CB -0.132 32.428 32.500 0.099 0.000 0.824 84 K HN 0.225 nan 8.250 nan 0.000 0.510 85 G N 0.288 109.217 108.800 0.216 0.000 2.554 85 G HA2 -0.016 3.946 3.960 0.002 0.000 0.238 85 G HA3 -0.016 3.946 3.960 0.002 0.000 0.238 85 G C 0.299 175.433 174.900 0.389 0.000 1.259 85 G CA -0.574 44.685 45.100 0.265 0.000 0.843 85 G HN 0.074 nan 8.290 nan 0.000 0.582 86 F N 0.036 120.062 119.950 0.128 0.000 2.187 86 F HA 0.131 4.659 4.527 0.002 0.000 0.295 86 F C 2.199 178.000 175.800 0.001 0.000 1.091 86 F CA -0.094 57.891 58.000 -0.026 0.000 1.308 86 F CB -0.901 37.990 39.000 -0.182 0.000 1.030 86 F HN 0.657 nan 8.300 nan 0.000 0.487 87 W N 0.078 121.606 121.300 0.381 0.000 2.318 87 W HA -0.230 4.431 4.660 0.002 0.000 0.313 87 W C 2.906 179.554 176.519 0.215 0.000 1.221 87 W CA 1.713 59.239 57.345 0.302 0.000 1.266 87 W CB -1.446 28.231 29.460 0.361 0.000 1.150 87 W HN -0.076 nan 8.180 nan 0.000 0.496 88 S N 0.133 116.107 115.700 0.457 0.000 2.368 88 S HA -0.196 4.276 4.470 0.002 0.000 0.224 88 S C 1.713 176.437 174.600 0.207 0.000 1.029 88 S CA 1.665 60.036 58.200 0.285 0.000 0.988 88 S CB -0.352 63.015 63.200 0.277 0.000 0.838 88 S HN 0.326 nan 8.310 nan 0.000 0.462 89 E N -0.267 120.066 120.200 0.221 0.000 2.058 89 E HA -0.160 4.191 4.350 0.002 0.000 0.194 89 E C 1.975 178.621 176.600 0.077 0.000 0.997 89 E CA 1.648 58.135 56.400 0.145 0.000 0.801 89 E CB -0.130 29.663 29.700 0.155 0.000 0.746 89 E HN 0.458 nan 8.360 nan 0.000 0.450 90 M N -0.504 119.134 119.600 0.063 0.000 2.357 90 M HA 0.024 4.506 4.480 0.002 0.000 0.266 90 M C 1.858 178.172 176.300 0.022 0.000 1.095 90 M CA 0.953 56.258 55.300 0.009 0.000 1.156 90 M CB 0.332 32.907 32.600 -0.042 0.000 1.365 90 M HN 0.006 nan 8.290 nan 0.000 0.447 91 L N -1.629 119.636 121.223 0.070 0.000 2.307 91 L HA 0.276 4.618 4.340 0.002 0.000 0.211 91 L C 1.407 178.293 176.870 0.027 0.000 1.099 91 L CA 0.626 55.487 54.840 0.035 0.000 0.816 91 L CB -0.327 41.760 42.059 0.046 0.000 0.952 91 L HN 0.527 nan 8.230 nan 0.000 0.455 92 G N -0.017 108.823 108.800 0.066 0.000 2.143 92 G HA2 -0.284 3.677 3.960 0.002 0.000 0.249 92 G HA3 -0.284 3.677 3.960 0.002 0.000 0.249 92 G C 0.901 175.843 174.900 0.070 0.000 0.981 92 G CA 0.490 45.618 45.100 0.048 0.000 0.665 92 G HN 0.243 nan 8.290 nan 0.000 0.528 93 V N -1.552 118.440 119.914 0.129 0.000 2.759 93 V HA 0.248 4.369 4.120 0.002 0.000 0.256 93 V C 2.558 178.737 176.094 0.141 0.000 1.080 93 V CA 2.286 64.734 62.300 0.247 0.000 1.101 93 V CB -1.003 31.031 31.823 0.352 0.000 0.698 93 V HN 0.784 nan 8.190 nan 0.000 0.477 94 G N 0.555 109.289 108.800 -0.110 0.000 2.454 94 G HA2 -0.192 3.769 3.960 0.002 0.000 0.214 94 G HA3 -0.192 3.769 3.960 0.002 0.000 0.214 94 G C 1.059 175.491 174.900 -0.780 0.000 1.217 94 G CA 0.951 45.567 45.100 -0.806 0.000 0.799 94 G HN 0.510 nan 8.290 nan 0.000 0.538 95 D N -0.481 119.801 120.400 -0.196 0.000 2.309 95 D HA -0.065 4.577 4.640 0.002 0.000 0.212 95 D C 1.751 178.046 176.300 -0.008 0.000 0.968 95 D CA 0.344 54.331 54.000 -0.022 0.000 0.882 95 D CB -0.109 40.720 40.800 0.049 0.000 0.918 95 D HN 0.283 nan 8.370 nan 0.000 0.503 96 F N -0.450 119.395 119.950 -0.174 0.000 2.118 96 F HA -0.089 4.439 4.527 0.002 0.000 0.293 96 F C 1.639 177.295 175.800 -0.241 0.000 1.102 96 F CA 1.172 59.037 58.000 -0.225 0.000 1.247 96 F CB -0.425 38.394 39.000 -0.303 0.000 1.017 96 F HN -0.081 nan 8.300 nan 0.000 0.475 97 Y N -0.831 119.232 120.300 -0.395 0.000 2.206 97 Y HA -0.160 4.391 4.550 0.002 0.000 0.292 97 Y C 2.414 178.214 175.900 -0.167 0.000 1.123 97 Y CA 1.771 59.624 58.100 -0.411 0.000 1.142 97 Y CB -1.184 37.156 38.460 -0.201 0.000 1.006 97 Y HN 0.027 nan 8.280 nan 0.000 0.518 98 Y N 0.109 120.447 120.300 0.063 0.000 2.193 98 Y HA -0.240 4.311 4.550 0.002 0.000 0.285 98 Y C 2.412 178.288 175.900 -0.041 0.000 1.166 98 Y CA 0.873 58.979 58.100 0.010 0.000 1.181 98 Y CB -0.916 37.565 38.460 0.035 0.000 0.976 98 Y HN 0.173 nan 8.280 nan 0.000 0.520 99 E N 0.049 120.280 120.200 0.053 0.000 2.072 99 E HA -0.134 4.218 4.350 0.002 0.000 0.190 99 E C 2.254 178.793 176.600 -0.101 0.000 0.982 99 E CA 0.447 56.831 56.400 -0.026 0.000 0.803 99 E CB -0.343 29.326 29.700 -0.052 0.000 0.755 99 E HN 0.345 nan 8.360 nan 0.000 0.453 100 L N 0.624 121.711 121.223 -0.227 0.000 2.079 100 L HA -0.087 4.254 4.340 0.002 0.000 0.210 100 L C 2.176 178.971 176.870 -0.124 0.000 1.081 100 L CA 2.170 56.861 54.840 -0.247 0.000 0.752 100 L CB -1.119 40.670 42.059 -0.450 0.000 0.896 100 L HN 0.151 nan 8.230 nan 0.000 0.433 101 G N -1.524 107.228 108.800 -0.080 0.000 2.418 101 G HA2 -0.192 3.769 3.960 0.002 0.000 0.217 101 G HA3 -0.192 3.769 3.960 0.002 0.000 0.217 101 G C 1.583 176.437 174.900 -0.077 0.000 1.158 101 G CA 1.007 46.051 45.100 -0.093 0.000 0.771 101 G HN 0.327 nan 8.290 nan 0.000 0.545 102 V N 0.359 120.252 119.914 -0.034 0.000 2.343 102 V HA -0.229 3.892 4.120 0.002 0.000 0.247 102 V C 2.878 178.971 176.094 -0.002 0.000 1.051 102 V CA 2.090 64.384 62.300 -0.010 0.000 1.036 102 V CB -0.554 31.273 31.823 0.007 0.000 0.654 102 V HN 0.404 nan 8.190 nan 0.000 0.451 103 Q N -0.609 119.182 119.800 -0.014 0.000 2.084 103 Q HA -0.158 4.183 4.340 0.002 0.000 0.202 103 Q C 2.290 178.302 176.000 0.019 0.000 0.978 103 Q CA 1.753 57.556 55.803 0.001 0.000 0.844 103 Q CB -0.211 28.517 28.738 -0.017 0.000 0.898 103 Q HN 0.598 nan 8.270 nan 0.000 0.426 104 I N 0.313 120.880 120.570 -0.005 0.000 2.286 104 I HA -0.287 3.884 4.170 0.002 0.000 0.248 104 I C 2.095 178.274 176.117 0.104 0.000 1.115 104 I CA 0.988 62.304 61.300 0.026 0.000 1.392 104 I CB -0.210 37.754 38.000 -0.060 0.000 1.065 104 I HN 0.183 nan 8.210 nan 0.000 0.418 105 I N 0.667 121.272 120.570 0.059 0.000 2.142 105 I HA -0.284 3.888 4.170 0.002 0.000 0.240 105 I C 2.472 178.688 176.117 0.165 0.000 1.078 105 I CA 1.625 63.032 61.300 0.177 0.000 1.343 105 I CB -0.406 37.660 38.000 0.110 0.000 1.046 105 I HN 0.191 nan 8.210 nan 0.000 0.405 106 E N 0.261 120.521 120.200 0.100 0.000 2.077 106 E HA -0.188 4.163 4.350 0.002 0.000 0.193 106 E C 2.330 178.988 176.600 0.096 0.000 0.989 106 E CA 1.421 57.873 56.400 0.086 0.000 0.800 106 E CB -0.141 29.594 29.700 0.059 0.000 0.746 106 E HN 0.268 nan 8.360 nan 0.000 0.452 107 V N 0.840 120.814 119.914 0.099 0.000 2.332 107 V HA -0.334 3.787 4.120 0.002 0.000 0.248 107 V C 2.383 178.553 176.094 0.127 0.000 1.055 107 V CA 1.602 63.964 62.300 0.104 0.000 1.038 107 V CB -0.443 31.440 31.823 0.100 0.000 0.651 107 V HN 0.498 nan 8.190 nan 0.000 0.450 108 C N -0.709 118.686 119.300 0.159 0.000 2.422 108 C HA -0.084 4.377 4.460 0.002 0.000 0.279 108 C C 2.604 177.670 174.990 0.126 0.000 1.305 108 C CA 0.824 59.934 59.018 0.153 0.000 1.757 108 C CB -1.055 26.804 27.740 0.198 0.000 1.962 108 C HN 0.525 nan 8.230 nan 0.000 0.499 109 L N 0.533 121.830 121.223 0.123 0.000 2.068 109 L HA -0.033 4.309 4.340 0.002 0.000 0.204 109 L C 2.867 179.802 176.870 0.108 0.000 1.076 109 L CA 1.315 56.215 54.840 0.102 0.000 0.753 109 L CB -0.708 41.402 42.059 0.085 0.000 0.910 109 L HN 0.265 nan 8.230 nan 0.000 0.439 110 A N -0.009 122.872 122.820 0.102 0.000 1.986 110 A HA -0.195 4.126 4.320 0.002 0.000 0.220 110 A C 2.138 179.850 177.584 0.214 0.000 1.171 110 A CA 1.649 53.746 52.037 0.100 0.000 0.640 110 A CB -0.599 18.456 19.000 0.091 0.000 0.811 110 A HN 0.428 nan 8.150 nan 0.000 0.451 111 L N -1.025 120.326 121.223 0.212 0.000 2.416 111 L HA -0.024 4.317 4.340 0.002 0.000 0.216 111 L C 2.347 179.356 176.870 0.233 0.000 1.098 111 L CA 1.000 55.978 54.840 0.230 0.000 0.840 111 L CB -0.309 41.834 42.059 0.140 0.000 0.981 111 L HN 0.567 nan 8.230 nan 0.000 0.462 112 K N 1.225 121.749 120.400 0.207 0.000 2.228 112 K HA -0.272 4.049 4.320 0.002 0.000 0.205 112 K C 1.932 178.647 176.600 0.193 0.000 1.045 112 K CA 2.285 58.667 56.287 0.158 0.000 0.931 112 K CB -0.383 32.181 32.500 0.108 0.000 0.727 112 K HN 0.625 nan 8.250 nan 0.000 0.458 113 H N -1.121 117.997 119.070 0.080 0.000 2.395 113 H HA 0.083 4.640 4.556 0.002 0.000 0.299 113 H C 1.858 177.265 175.328 0.132 0.000 1.070 113 H CA 0.804 56.909 56.048 0.094 0.000 1.356 113 H CB -0.048 29.762 29.762 0.080 0.000 1.401 113 H HN 0.145 nan 8.280 nan 0.000 0.524 114 R N 0.589 120.781 120.500 -0.513 0.000 2.066 114 R HA -0.060 4.281 4.340 0.002 0.000 0.232 114 R C 1.401 177.698 176.300 -0.005 0.000 1.131 114 R CA 1.628 57.560 56.100 -0.280 0.000 0.955 114 R CB -0.105 30.030 30.300 -0.275 0.000 0.851 114 R HN 0.591 nan 8.270 nan 0.000 0.432 115 N N -1.645 117.076 118.700 0.035 0.000 2.184 115 N HA 0.126 4.867 4.740 0.002 0.000 0.206 115 N C 0.879 176.464 175.510 0.124 0.000 1.151 115 N CA 0.602 53.707 53.050 0.092 0.000 0.878 115 N CB 1.296 39.831 38.487 0.081 0.000 1.014 115 N HN 0.247 nan 8.380 nan 0.000 0.512 116 G N -0.767 108.105 108.800 0.121 0.000 2.241 116 G HA2 -0.073 3.888 3.960 0.002 0.000 0.244 116 G HA3 -0.073 3.888 3.960 0.002 0.000 0.244 116 G C 0.753 175.702 174.900 0.082 0.000 0.998 116 G CA 0.168 45.336 45.100 0.114 0.000 0.621 116 G HN 1.459 nan 8.290 nan 0.000 0.519 117 G N -1.220 107.620 108.800 0.067 0.000 2.147 117 G HA2 0.089 4.051 3.960 0.002 0.000 0.128 117 G HA3 0.089 4.051 3.960 0.002 0.000 0.128 117 G C -0.167 174.742 174.900 0.014 0.000 1.026 117 G CA 0.312 45.422 45.100 0.018 0.000 0.693 117 G HN 1.331 nan 8.290 nan 0.000 0.499 118 L N 0.756 122.015 121.223 0.060 0.000 2.385 118 L HA 0.894 5.236 4.340 0.002 0.000 0.273 118 L C -0.689 176.233 176.870 0.087 0.000 0.990 118 L CA -1.106 53.780 54.840 0.077 0.000 0.821 118 L CB 2.000 44.124 42.059 0.107 0.000 1.279 118 L HN 0.256 nan 8.230 nan 0.000 0.412 119 I N 2.278 122.904 120.570 0.094 0.000 2.802 119 I HA 0.370 4.541 4.170 0.002 0.000 0.298 119 I C 0.050 176.235 176.117 0.113 0.000 1.176 119 I CA -0.232 61.130 61.300 0.105 0.000 1.025 119 I CB 2.676 40.742 38.000 0.110 0.000 1.243 119 I HN 0.712 nan 8.210 nan 0.000 0.424 120 T N 3.457 118.076 114.554 0.108 0.000 2.860 120 T HA 0.130 4.481 4.350 0.002 0.000 0.299 120 T C 0.850 175.625 174.700 0.125 0.000 1.045 120 T CA -0.506 61.660 62.100 0.109 0.000 1.071 120 T CB 1.259 70.182 68.868 0.092 0.000 0.985 120 T HN 0.593 nan 8.240 nan 0.000 0.537 121 L N 0.586 121.892 121.223 0.139 0.000 2.201 121 L HA 0.065 4.406 4.340 0.002 0.000 0.212 121 L C 2.577 179.530 176.870 0.138 0.000 1.105 121 L CA 1.672 56.596 54.840 0.140 0.000 0.775 121 L CB -1.050 41.100 42.059 0.151 0.000 0.913 121 L HN 0.971 nan 8.230 nan 0.000 0.440 122 E N -0.481 119.795 120.200 0.126 0.000 2.038 122 E HA -0.306 4.045 4.350 0.002 0.000 0.195 122 E C 2.057 178.743 176.600 0.143 0.000 1.000 122 E CA 1.735 58.216 56.400 0.135 0.000 0.803 122 E CB -0.132 29.625 29.700 0.096 0.000 0.750 122 E HN 0.667 nan 8.360 nan 0.000 0.448 123 E N 0.058 120.325 120.200 0.111 0.000 2.107 123 E HA -0.170 4.182 4.350 0.002 0.000 0.191 123 E C 2.319 178.979 176.600 0.099 0.000 0.982 123 E CA 0.466 56.919 56.400 0.088 0.000 0.809 123 E CB -0.031 29.715 29.700 0.077 0.000 0.756 123 E HN 0.201 nan 8.360 nan 0.000 0.459 124 L N 1.543 122.842 121.223 0.125 0.000 2.013 124 L HA -0.250 4.091 4.340 0.002 0.000 0.212 124 L C 2.363 179.321 176.870 0.146 0.000 1.073 124 L CA 2.222 57.142 54.840 0.133 0.000 0.753 124 L CB -0.956 41.192 42.059 0.148 0.000 0.890 124 L HN 0.303 nan 8.230 nan 0.000 0.432 125 H N -0.964 118.140 119.070 0.056 0.000 2.290 125 H HA -0.252 4.305 4.556 0.002 0.000 0.298 125 H C 2.235 177.587 175.328 0.039 0.000 1.087 125 H CA 1.968 58.044 56.048 0.047 0.000 1.291 125 H CB 0.099 29.891 29.762 0.050 0.000 1.369 125 H HN 0.536 nan 8.280 nan 0.000 0.492 126 Q N -0.239 119.537 119.800 -0.040 0.000 2.173 126 Q HA -0.210 4.131 4.340 0.002 0.000 0.208 126 Q C 2.270 178.228 176.000 -0.070 0.000 0.989 126 Q CA 2.027 57.775 55.803 -0.092 0.000 0.872 126 Q CB 0.192 28.921 28.738 -0.016 0.000 0.909 126 Q HN 0.531 nan 8.270 nan 0.000 0.420 127 Q N -1.086 118.706 119.800 -0.014 0.000 2.165 127 Q HA -0.013 4.328 4.340 0.002 0.000 0.197 127 Q C 2.261 178.265 176.000 0.007 0.000 0.952 127 Q CA 0.878 56.685 55.803 0.006 0.000 0.848 127 Q CB 0.015 28.779 28.738 0.042 0.000 0.931 127 Q HN 0.282 nan 8.270 nan 0.000 0.470 128 V N 1.738 121.661 119.914 0.015 0.000 2.332 128 V HA -0.253 3.869 4.120 0.002 0.000 0.248 128 V C 2.433 178.521 176.094 -0.009 0.000 1.055 128 V CA 1.483 63.793 62.300 0.017 0.000 1.038 128 V CB -0.587 31.262 31.823 0.044 0.000 0.651 128 V HN 0.254 nan 8.190 nan 0.000 0.450 129 L N -0.355 120.829 121.223 -0.065 0.000 2.027 129 L HA -0.200 4.141 4.340 0.002 0.000 0.206 129 L C 2.557 179.406 176.870 -0.035 0.000 1.074 129 L CA 1.877 56.674 54.840 -0.071 0.000 0.745 129 L CB -0.626 41.329 42.059 -0.173 0.000 0.898 129 L HN 0.282 nan 8.230 nan 0.000 0.433 130 K N 0.109 120.484 120.400 -0.042 0.000 2.362 130 K HA -0.162 4.159 4.320 0.002 0.000 0.202 130 K C 1.489 178.088 176.600 -0.003 0.000 1.045 130 K CA 1.301 57.572 56.287 -0.026 0.000 0.936 130 K CB -0.066 32.417 32.500 -0.029 0.000 0.747 130 K HN 0.393 nan 8.250 nan 0.000 0.467 131 G N -0.833 107.971 108.800 0.007 0.000 3.228 131 G HA2 0.046 4.007 3.960 0.002 0.000 0.245 131 G HA3 0.046 4.007 3.960 0.002 0.000 0.245 131 G C 1.014 175.933 174.900 0.031 0.000 1.051 131 G CA -0.421 44.691 45.100 0.021 0.000 0.809 131 G HN 0.086 nan 8.290 nan 0.000 0.531 132 R N -0.084 120.438 120.500 0.037 0.000 2.161 132 R HA 0.276 4.617 4.340 0.002 0.000 0.213 132 R C 1.610 177.966 176.300 0.092 0.000 1.055 132 R CA 0.894 57.035 56.100 0.068 0.000 0.996 132 R CB 0.118 30.468 30.300 0.083 0.000 0.901 132 R HN 0.422 nan 8.270 nan 0.000 0.456 133 G N 0.913 109.749 108.800 0.061 0.000 2.484 133 G HA2 -0.350 3.612 3.960 0.002 0.000 0.225 133 G HA3 -0.350 3.612 3.960 0.002 0.000 0.225 133 G C 0.272 175.186 174.900 0.024 0.000 1.250 133 G CA 0.152 45.278 45.100 0.044 0.000 0.926 133 G HN 0.200 nan 8.290 nan 0.000 0.581 134 K N -0.339 120.047 120.400 -0.023 0.000 2.360 134 K HA 0.065 4.386 4.320 0.002 0.000 0.201 134 K C 0.777 177.225 176.600 -0.254 0.000 1.046 134 K CA 1.188 57.391 56.287 -0.141 0.000 0.940 134 K CB -0.253 32.127 32.500 -0.200 0.000 0.748 134 K HN 0.299 nan 8.250 nan 0.000 0.465 135 F N 0.268 120.220 119.950 0.004 0.000 2.560 135 F HA 0.246 4.774 4.527 0.002 0.000 0.338 135 F C 0.395 176.201 175.800 0.010 0.000 1.201 135 F CA -0.746 57.260 58.000 0.010 0.000 1.291 135 F CB 0.974 39.986 39.000 0.020 0.000 1.627 135 F HN -0.036 nan 8.300 nan 0.000 0.588 136 A N 1.187 124.079 122.820 0.120 0.000 2.842 136 A HA 0.233 4.554 4.320 0.002 0.000 0.298 136 A C 1.132 178.748 177.584 0.053 0.000 1.293 136 A CA -0.017 52.059 52.037 0.066 0.000 0.959 136 A CB 0.073 19.081 19.000 0.013 0.000 1.119 136 A HN 0.655 nan 8.150 nan 0.000 0.564 137 Q N -0.418 119.447 119.800 0.108 0.000 2.286 137 Q HA -0.060 4.282 4.340 0.002 0.000 0.243 137 Q C 0.308 176.391 176.000 0.137 0.000 0.752 137 Q CA 0.610 56.472 55.803 0.099 0.000 0.950 137 Q CB 0.411 29.196 28.738 0.079 0.000 1.253 137 Q HN 0.686 nan 8.270 nan 0.000 0.492 138 D N 0.451 120.952 120.400 0.168 0.000 2.369 138 D HA -0.115 4.527 4.640 0.002 0.000 0.213 138 D C 0.463 176.852 176.300 0.147 0.000 0.982 138 D CA 0.628 54.705 54.000 0.129 0.000 0.931 138 D CB -0.143 40.717 40.800 0.099 0.000 0.889 138 D HN 0.020 nan 8.370 nan 0.000 0.487 139 V N 0.650 120.685 119.914 0.202 0.000 2.513 139 V HA 0.368 4.489 4.120 0.002 0.000 0.299 139 V C 0.375 176.643 176.094 0.290 0.000 1.035 139 V CA -0.819 61.634 62.300 0.256 0.000 0.889 139 V CB 1.834 33.787 31.823 0.216 0.000 0.988 139 V HN 0.285 nan 8.190 nan 0.000 0.440 140 S N 3.020 118.831 115.700 0.186 0.000 2.718 140 S HA 0.441 4.912 4.470 0.002 0.000 0.300 140 S C 0.555 175.088 174.600 -0.112 0.000 1.117 140 S CA -0.624 57.605 58.200 0.049 0.000 1.002 140 S CB 1.858 65.087 63.200 0.049 0.000 1.092 140 S HN 0.553 nan 8.310 nan 0.000 0.542 141 Q N 0.670 120.280 119.800 -0.316 0.000 2.135 141 Q HA -0.095 4.246 4.340 0.002 0.000 0.204 141 Q C 1.432 177.372 176.000 -0.100 0.000 0.981 141 Q CA 2.130 57.774 55.803 -0.265 0.000 0.856 141 Q CB -0.510 28.091 28.738 -0.229 0.000 0.902 141 Q HN 0.905 nan 8.270 nan 0.000 0.425 142 D N 0.064 120.433 120.400 -0.051 0.000 2.144 142 D HA -0.166 4.475 4.640 0.002 0.000 0.199 142 D C 1.081 177.421 176.300 0.065 0.000 0.984 142 D CA 1.181 55.174 54.000 -0.010 0.000 0.834 142 D CB -0.006 40.805 40.800 0.018 0.000 0.955 142 D HN 0.196 nan 8.370 nan 0.000 0.465 143 D N -0.154 120.324 120.400 0.130 0.000 2.149 143 D HA -0.142 4.500 4.640 0.002 0.000 0.198 143 D C 2.290 178.683 176.300 0.154 0.000 0.990 143 D CA 0.632 54.783 54.000 0.252 0.000 0.839 143 D CB -0.160 40.765 40.800 0.207 0.000 0.948 143 D HN 0.353 nan 8.370 nan 0.000 0.460 144 L N 0.453 121.709 121.223 0.055 0.000 2.056 144 L HA -0.116 4.225 4.340 0.002 0.000 0.207 144 L C 2.631 179.503 176.870 0.003 0.000 1.078 144 L CA 0.697 55.553 54.840 0.025 0.000 0.749 144 L CB -0.280 41.798 42.059 0.033 0.000 0.901 144 L HN -0.030 nan 8.230 nan 0.000 0.433 145 I N -0.681 119.869 120.570 -0.032 0.000 2.315 145 I HA -0.247 3.924 4.170 0.002 0.000 0.248 145 I C 2.772 178.847 176.117 -0.070 0.000 1.117 145 I CA 0.753 62.001 61.300 -0.087 0.000 1.404 145 I CB -0.088 37.792 38.000 -0.200 0.000 1.071 145 I HN 0.154 nan 8.210 nan 0.000 0.419 146 R N 0.893 121.374 120.500 -0.032 0.000 2.094 146 R HA -0.210 4.131 4.340 0.002 0.000 0.239 146 R C 2.325 178.586 176.300 -0.066 0.000 1.137 146 R CA 2.114 58.173 56.100 -0.068 0.000 0.943 146 R CB -0.699 29.591 30.300 -0.017 0.000 0.850 146 R HN 0.405 nan 8.270 nan 0.000 0.433 147 A N 0.336 123.171 122.820 0.026 0.000 1.902 147 A HA -0.121 4.200 4.320 0.002 0.000 0.217 147 A C 1.971 179.505 177.584 -0.084 0.000 1.181 147 A CA 1.377 53.418 52.037 0.007 0.000 0.623 147 A CB -0.499 18.516 19.000 0.026 0.000 0.818 147 A HN 0.214 nan 8.150 nan 0.000 0.443 148 I N 0.271 120.781 120.570 -0.100 0.000 2.179 148 I HA -0.229 3.942 4.170 0.002 0.000 0.242 148 I C 2.182 178.249 176.117 -0.084 0.000 1.088 148 I CA 1.507 62.721 61.300 -0.144 0.000 1.357 148 I CB -1.445 36.532 38.000 -0.037 0.000 1.051 148 I HN 0.344 nan 8.210 nan 0.000 0.409 149 K N 0.561 120.925 120.400 -0.061 0.000 2.127 149 K HA -0.231 4.090 4.320 0.002 0.000 0.208 149 K C 2.024 178.592 176.600 -0.054 0.000 1.047 149 K CA 1.381 57.637 56.287 -0.051 0.000 0.927 149 K CB -0.093 32.366 32.500 -0.068 0.000 0.716 149 K HN 0.130 nan 8.250 nan 0.000 0.450 150 K N 0.905 121.265 120.400 -0.065 0.000 2.155 150 K HA 0.009 4.330 4.320 0.002 0.000 0.203 150 K C 1.917 178.480 176.600 -0.063 0.000 1.052 150 K CA 0.801 57.056 56.287 -0.053 0.000 0.948 150 K CB -0.288 32.199 32.500 -0.022 0.000 0.728 150 K HN 0.136 nan 8.250 nan 0.000 0.448 151 L N 0.997 122.159 121.223 -0.101 0.000 2.191 151 L HA -0.157 4.184 4.340 0.002 0.000 0.212 151 L C 1.879 178.726 176.870 -0.037 0.000 1.103 151 L CA 1.107 55.870 54.840 -0.129 0.000 0.769 151 L CB -0.352 41.500 42.059 -0.344 0.000 0.908 151 L HN 0.175 nan 8.230 nan 0.000 0.438 152 K N 0.344 120.742 120.400 -0.003 0.000 2.286 152 K HA -0.169 4.153 4.320 0.002 0.000 0.203 152 K C 1.929 178.541 176.600 0.019 0.000 1.045 152 K CA 1.348 57.658 56.287 0.039 0.000 0.935 152 K CB -0.280 32.239 32.500 0.031 0.000 0.737 152 K HN 0.311 nan 8.250 nan 0.000 0.460 153 A N 1.062 123.878 122.820 -0.007 0.000 2.206 153 A HA 0.023 4.344 4.320 0.002 0.000 0.211 153 A C 1.803 179.382 177.584 -0.008 0.000 1.158 153 A CA 0.477 52.505 52.037 -0.014 0.000 0.761 153 A CB -0.330 18.651 19.000 -0.032 0.000 0.801 153 A HN 0.164 nan 8.150 nan 0.000 0.473 154 L N -0.777 120.448 121.223 0.003 0.000 2.599 154 L HA 0.269 4.610 4.340 0.002 0.000 0.230 154 L C 1.255 178.141 176.870 0.028 0.000 1.141 154 L CA 0.431 55.278 54.840 0.012 0.000 0.877 154 L CB -0.738 41.333 42.059 0.021 0.000 1.009 154 L HN 0.575 nan 8.230 nan 0.000 0.447 155 G N -0.690 108.128 108.800 0.030 0.000 2.592 155 G HA2 -0.200 3.761 3.960 0.002 0.000 0.684 155 G HA3 -0.200 3.761 3.960 0.002 0.000 0.684 155 G C -0.245 174.684 174.900 0.049 0.000 1.291 155 G CA -0.744 44.374 45.100 0.031 0.000 0.891 155 G HN -0.073 nan 8.290 nan 0.000 0.544 156 T N 1.140 115.716 114.554 0.037 0.000 2.867 156 T HA 0.428 4.779 4.350 0.002 0.000 0.290 156 T C 1.467 176.200 174.700 0.055 0.000 1.025 156 T CA 1.996 64.118 62.100 0.037 0.000 1.146 156 T CB 0.618 69.497 68.868 0.019 0.000 1.024 156 T HN 2.174 nan 8.240 nan 0.000 0.519 157 G N 2.397 111.236 108.800 0.064 0.000 4.099 157 G HA2 0.142 4.104 3.960 0.002 0.000 0.114 157 G HA3 0.142 4.104 3.960 0.002 0.000 0.114 157 G C -0.567 174.334 174.900 0.002 0.000 1.603 157 G CA -0.698 44.444 45.100 0.070 0.000 1.010 157 G HN 0.545 nan 8.290 nan 0.000 0.324 158 F N 1.853 121.813 119.950 0.017 0.000 2.399 158 F HA 0.676 5.205 4.527 0.002 0.000 0.328 158 F C 0.834 176.645 175.800 0.019 0.000 1.084 158 F CA 0.587 58.600 58.000 0.022 0.000 1.053 158 F CB 2.270 41.283 39.000 0.022 0.000 1.209 158 F HN 0.489 nan 8.300 nan 0.000 0.502 159 G N 2.301 111.205 108.800 0.174 0.000 2.742 159 G HA2 0.615 4.576 3.960 0.002 0.000 0.296 159 G HA3 0.615 4.576 3.960 0.002 0.000 0.296 159 G C -1.932 173.047 174.900 0.131 0.000 1.436 159 G CA -0.632 44.536 45.100 0.114 0.000 0.928 159 G HN 0.520 nan 8.290 nan 0.000 0.520 160 I N 1.406 122.049 120.570 0.123 0.000 2.433 160 I HA 0.481 4.653 4.170 0.002 0.000 0.292 160 I C -0.587 175.630 176.117 0.166 0.000 1.001 160 I CA -0.793 60.599 61.300 0.153 0.000 1.119 160 I CB 2.098 40.172 38.000 0.123 0.000 1.289 160 I HN 0.201 nan 8.210 nan 0.000 0.438 161 I N 7.698 128.381 120.570 0.188 0.000 2.439 161 I HA 0.331 4.503 4.170 0.002 0.000 0.285 161 I C -2.489 173.685 176.117 0.094 0.000 1.021 161 I CA -2.028 59.350 61.300 0.130 0.000 1.091 161 I CB 2.167 40.227 38.000 0.102 0.000 1.242 161 I HN 0.203 nan 8.210 nan 0.000 0.439 162 P HA 0.204 nan 4.420 nan 0.000 0.276 162 P C -0.587 176.615 177.300 -0.162 0.000 1.230 162 P CA -0.138 62.846 63.100 -0.193 0.000 0.776 162 P CB 1.109 32.731 31.700 -0.130 0.000 0.888 163 V N -0.534 119.241 119.914 -0.233 0.000 3.156 163 V HA 0.821 4.942 4.120 0.002 0.000 0.311 163 V C 1.351 177.341 176.094 -0.173 0.000 1.208 163 V CA -0.181 62.030 62.300 -0.149 0.000 1.063 163 V CB 0.686 32.451 31.823 -0.097 0.000 1.098 163 V HN 0.698 nan 8.190 nan 0.000 0.452 164 G N 0.938 109.664 108.800 -0.123 0.000 3.982 164 G HA2 -0.146 3.815 3.960 0.002 0.000 0.261 164 G HA3 -0.146 3.815 3.960 0.002 0.000 0.261 164 G C 0.931 175.756 174.900 -0.125 0.000 0.858 164 G CA 1.236 46.272 45.100 -0.107 0.000 0.716 164 G HN 2.193 nan 8.290 nan 0.000 1.446 165 G N -1.222 107.515 108.800 -0.104 0.000 4.757 165 G HA2 0.533 4.494 3.960 0.002 0.000 0.303 165 G HA3 0.533 4.494 3.960 0.002 0.000 0.303 165 G C -0.172 174.673 174.900 -0.091 0.000 1.318 165 G CA 1.200 46.242 45.100 -0.097 0.000 1.020 165 G HN 0.929 nan 8.290 nan 0.000 0.589 166 T N -1.027 113.419 114.554 -0.181 0.000 2.663 166 T HA 0.587 4.938 4.350 0.002 0.000 0.297 166 T C -2.060 172.435 174.700 -0.342 0.000 1.505 166 T CA -0.390 61.654 62.100 -0.094 0.000 1.024 166 T CB 0.681 69.564 68.868 0.025 0.000 1.865 166 T HN 0.026 nan 8.240 nan 0.000 0.453 167 Y N -0.062 120.253 120.300 0.025 0.000 2.524 167 Y HA 0.762 5.313 4.550 0.002 0.000 0.347 167 Y C -0.813 175.115 175.900 0.047 0.000 1.005 167 Y CA -0.997 57.123 58.100 0.034 0.000 1.025 167 Y CB 1.589 40.071 38.460 0.036 0.000 1.275 167 Y HN 0.413 nan 8.280 nan 0.000 0.460 168 L N 3.359 124.688 121.223 0.176 0.000 2.331 168 L HA 0.575 4.916 4.340 0.002 0.000 0.275 168 L C -0.783 176.183 176.870 0.160 0.000 1.022 168 L CA -0.777 54.150 54.840 0.144 0.000 0.812 168 L CB 1.322 43.444 42.059 0.105 0.000 1.257 168 L HN 0.454 nan 8.230 nan 0.000 0.435 169 I N 1.887 122.543 120.570 0.144 0.000 2.406 169 I HA 0.380 4.551 4.170 0.002 0.000 0.290 169 I C -0.270 175.893 176.117 0.076 0.000 0.999 169 I CA -0.481 60.907 61.300 0.146 0.000 1.124 169 I CB 1.788 39.911 38.000 0.205 0.000 1.289 169 I HN 0.542 nan 8.210 nan 0.000 0.441 170 Q N 3.718 123.536 119.800 0.030 0.000 2.241 170 Q HA 0.501 4.842 4.340 0.002 0.000 0.254 170 Q C 0.243 176.053 176.000 -0.317 0.000 0.917 170 Q CA -0.173 55.589 55.803 -0.069 0.000 0.919 170 Q CB 1.384 30.105 28.738 -0.029 0.000 1.237 170 Q HN 0.723 nan 8.270 nan 0.000 0.434 171 S N 1.736 117.167 115.700 -0.448 0.000 2.733 171 S HA 0.268 4.739 4.470 0.002 0.000 0.247 171 S C -0.098 174.203 174.600 -0.499 0.000 1.043 171 S CA 0.142 57.758 58.200 -0.973 0.000 1.066 171 S CB 0.242 62.890 63.200 -0.920 0.000 1.045 171 S HN 0.586 nan 8.310 nan 0.000 0.586 172 V N -0.683 119.085 119.914 -0.243 0.000 2.680 172 V HA 0.766 4.887 4.120 0.002 0.000 0.309 172 V C -3.319 172.728 176.094 -0.078 0.000 1.052 172 V CA -2.683 59.545 62.300 -0.120 0.000 0.908 172 V CB 1.236 33.030 31.823 -0.049 0.000 1.001 172 V HN -0.062 nan 8.190 nan 0.000 0.431 173 P HA 0.465 nan 4.420 nan 0.000 0.266 173 P C -0.255 177.037 177.300 -0.014 0.000 1.186 173 P CA 0.702 63.787 63.100 -0.025 0.000 0.767 173 P CB 0.618 32.315 31.700 -0.006 0.000 0.820 174 A N 1.766 124.566 122.820 -0.034 0.000 2.568 174 A HA 0.551 4.872 4.320 0.002 0.000 0.291 174 A C -0.884 176.653 177.584 -0.079 0.000 1.159 174 A CA -0.573 51.445 52.037 -0.032 0.000 0.679 174 A CB 0.749 19.710 19.000 -0.066 0.000 1.285 174 A HN 0.449 nan 8.150 nan 0.000 0.428 175 E N -0.901 119.231 120.200 -0.114 0.000 2.330 175 E HA 0.444 4.795 4.350 0.002 0.000 0.256 175 E C 0.689 177.208 176.600 -0.135 0.000 1.146 175 E CA -0.588 55.744 56.400 -0.113 0.000 0.945 175 E CB 0.686 30.315 29.700 -0.119 0.000 1.182 175 E HN 0.498 nan 8.360 nan 0.000 0.480 176 L N 1.407 122.575 121.223 -0.092 0.000 2.187 176 L HA -0.150 4.191 4.340 0.002 0.000 0.213 176 L C 0.081 176.911 176.870 -0.065 0.000 1.100 176 L CA 1.024 55.822 54.840 -0.070 0.000 0.765 176 L CB -0.918 41.113 42.059 -0.046 0.000 0.904 176 L HN 0.547 nan 8.230 nan 0.000 0.437 177 N N 0.206 118.859 118.700 -0.079 0.000 1.994 177 N HA -0.275 4.466 4.740 0.002 0.000 0.282 177 N C 1.336 176.868 175.510 0.037 0.000 1.372 177 N CA 0.596 53.628 53.050 -0.029 0.000 0.983 177 N CB -0.211 38.255 38.487 -0.035 0.000 1.390 177 N HN 0.501 nan 8.380 nan 0.000 0.481 178 M N 0.509 120.130 119.600 0.035 0.000 2.260 178 M HA -0.216 4.265 4.480 0.002 0.000 0.261 178 M C 0.549 176.939 176.300 0.151 0.000 1.066 178 M CA 1.657 57.002 55.300 0.075 0.000 1.082 178 M CB -0.087 32.548 32.600 0.059 0.000 1.388 178 M HN 0.263 nan 8.290 nan 0.000 0.419 179 D N 0.109 120.605 120.400 0.161 0.000 2.221 179 D HA -0.200 4.441 4.640 0.002 0.000 0.204 179 D C 1.987 178.484 176.300 0.328 0.000 0.982 179 D CA 1.223 55.405 54.000 0.303 0.000 0.857 179 D CB -0.534 40.315 40.800 0.081 0.000 0.934 179 D HN 0.612 nan 8.370 nan 0.000 0.475 180 H N 0.024 119.158 119.070 0.106 0.000 2.403 180 H HA 0.035 4.592 4.556 0.002 0.000 0.298 180 H C 1.604 176.972 175.328 0.067 0.000 1.059 180 H CA 1.417 57.513 56.048 0.081 0.000 1.363 180 H CB 0.077 29.857 29.762 0.030 0.000 1.410 180 H HN -0.018 nan 8.280 nan 0.000 0.528 181 T N 0.588 115.319 114.554 0.295 0.000 2.674 181 T HA -0.089 4.262 4.350 0.002 0.000 0.265 181 T C 2.310 177.071 174.700 0.101 0.000 1.039 181 T CA 1.436 63.650 62.100 0.190 0.000 1.150 181 T CB -0.492 68.445 68.868 0.114 0.000 0.864 181 T HN 0.102 nan 8.240 nan 0.000 0.427 182 V N 1.271 121.240 119.914 0.093 0.000 2.392 182 V HA -0.158 3.963 4.120 0.002 0.000 0.249 182 V C 2.547 178.591 176.094 -0.084 0.000 1.059 182 V CA 1.373 63.676 62.300 0.005 0.000 1.051 182 V CB -0.487 31.351 31.823 0.025 0.000 0.658 182 V HN 0.317 nan 8.190 nan 0.000 0.455 183 V N -0.616 119.262 119.914 -0.060 0.000 2.283 183 V HA -0.208 3.913 4.120 0.002 0.000 0.243 183 V C 2.294 178.322 176.094 -0.109 0.000 1.039 183 V CA 1.734 63.955 62.300 -0.131 0.000 1.016 183 V CB -0.502 31.259 31.823 -0.103 0.000 0.650 183 V HN 0.428 nan 8.190 nan 0.000 0.449 184 L N -0.027 121.154 121.223 -0.071 0.000 2.085 184 L HA -0.373 3.968 4.340 0.002 0.000 0.218 184 L C 2.711 179.552 176.870 -0.049 0.000 1.080 184 L CA 2.122 56.941 54.840 -0.034 0.000 0.776 184 L CB -0.737 41.351 42.059 0.049 0.000 0.891 184 L HN 0.483 nan 8.230 nan 0.000 0.437 185 Q N -0.898 118.868 119.800 -0.057 0.000 2.230 185 Q HA -0.130 4.212 4.340 0.002 0.000 0.202 185 Q C 2.290 178.224 176.000 -0.111 0.000 0.963 185 Q CA 0.781 56.539 55.803 -0.075 0.000 0.866 185 Q CB 0.030 28.726 28.738 -0.070 0.000 0.931 185 Q HN 0.534 nan 8.270 nan 0.000 0.452 186 L N 0.377 121.516 121.223 -0.140 0.000 2.131 186 L HA 0.006 4.347 4.340 0.002 0.000 0.206 186 L C 2.163 178.922 176.870 -0.186 0.000 1.087 186 L CA 0.936 55.671 54.840 -0.176 0.000 0.767 186 L CB -0.472 41.455 42.059 -0.220 0.000 0.917 186 L HN 0.178 nan 8.230 nan 0.000 0.441 187 A N -0.544 122.178 122.820 -0.164 0.000 1.978 187 A HA -0.242 4.079 4.320 0.002 0.000 0.220 187 A C 2.103 179.581 177.584 -0.176 0.000 1.170 187 A CA 1.505 53.439 52.037 -0.173 0.000 0.636 187 A CB -0.539 18.401 19.000 -0.100 0.000 0.810 187 A HN 0.471 nan 8.150 nan 0.000 0.448 188 E N -0.374 119.751 120.200 -0.126 0.000 2.265 188 E HA -0.203 4.148 4.350 0.002 0.000 0.196 188 E C 1.635 178.164 176.600 -0.118 0.000 0.996 188 E CA 1.173 57.516 56.400 -0.094 0.000 0.832 188 E CB 0.008 29.663 29.700 -0.074 0.000 0.756 188 E HN 0.399 nan 8.360 nan 0.000 0.491 189 K N 0.492 120.793 120.400 -0.166 0.000 2.365 189 K HA 0.017 4.338 4.320 0.002 0.000 0.197 189 K C 0.580 177.053 176.600 -0.212 0.000 1.042 189 K CA 0.843 57.032 56.287 -0.163 0.000 0.987 189 K CB 0.093 32.499 32.500 -0.156 0.000 0.779 189 K HN 0.079 nan 8.250 nan 0.000 0.484 190 N N -2.241 116.251 118.700 -0.346 0.000 2.118 190 N HA 0.158 4.899 4.740 0.002 0.000 0.226 190 N C 0.299 175.571 175.510 -0.397 0.000 1.305 190 N CA 0.360 53.127 53.050 -0.471 0.000 0.890 190 N CB 1.519 39.378 38.487 -1.045 0.000 1.118 190 N HN 0.156 nan 8.380 nan 0.000 0.511 191 G N 0.680 109.342 108.800 -0.229 0.000 2.220 191 G HA2 -0.351 3.610 3.960 0.002 0.000 0.269 191 G HA3 -0.351 3.610 3.960 0.002 0.000 0.269 191 G C -0.041 174.798 174.900 -0.101 0.000 0.977 191 G CA 1.599 46.684 45.100 -0.026 0.000 0.634 191 G HN 0.521 nan 8.290 nan 0.000 0.539 192 Y N -2.736 117.363 120.300 -0.336 0.000 2.698 192 Y HA 0.873 5.424 4.550 0.001 0.000 0.332 192 Y C -0.272 175.449 175.900 -0.299 0.000 1.119 192 Y CA -1.374 56.445 58.100 -0.469 0.000 1.109 192 Y CB 1.295 39.038 38.460 -1.196 0.000 1.308 192 Y HN 0.514 nan 8.280 nan 0.000 0.499 193 V N -0.349 119.572 119.914 0.010 0.000 3.159 193 V HA 0.720 4.841 4.120 0.002 0.000 0.308 193 V C -1.272 174.842 176.094 0.034 0.000 1.190 193 V CA -0.447 61.825 62.300 -0.047 0.000 1.037 193 V CB 2.592 34.359 31.823 -0.093 0.000 1.060 193 V HN 1.000 nan 8.190 nan 0.000 0.437 194 T N 1.387 115.913 114.554 -0.048 0.000 3.032 194 T HA 0.345 4.696 4.350 0.002 0.000 0.312 194 T C 0.674 175.348 174.700 -0.043 0.000 1.078 194 T CA -0.059 62.020 62.100 -0.035 0.000 1.028 194 T CB 1.770 70.535 68.868 -0.172 0.000 1.091 194 T HN 0.435 nan 8.240 nan 0.000 0.457 195 V N 3.161 123.073 119.914 -0.002 0.000 2.233 195 V HA -0.225 3.896 4.120 0.002 0.000 0.252 195 V C 2.598 178.687 176.094 -0.009 0.000 1.063 195 V CA 2.589 64.885 62.300 -0.007 0.000 1.032 195 V CB -0.877 30.968 31.823 0.037 0.000 0.645 195 V HN 0.957 nan 8.190 nan 0.000 0.446 196 S N -1.178 114.521 115.700 -0.001 0.000 2.402 196 S HA -0.271 4.200 4.470 0.002 0.000 0.233 196 S C 2.002 176.581 174.600 -0.035 0.000 1.030 196 S CA 1.838 60.034 58.200 -0.007 0.000 1.003 196 S CB -0.341 62.859 63.200 0.000 0.000 0.813 196 S HN 0.763 nan 8.310 nan 0.000 0.477 197 E N 0.687 120.851 120.200 -0.060 0.000 2.076 197 E HA -0.082 4.269 4.350 0.002 0.000 0.190 197 E C 1.894 178.417 176.600 -0.129 0.000 0.979 197 E CA 0.647 56.994 56.400 -0.090 0.000 0.807 197 E CB -0.002 29.636 29.700 -0.105 0.000 0.761 197 E HN 0.333 nan 8.360 nan 0.000 0.454 198 I N 1.703 122.191 120.570 -0.137 0.000 2.118 198 I HA -0.297 3.874 4.170 0.002 0.000 0.241 198 I C 2.274 178.283 176.117 -0.181 0.000 1.070 198 I CA 1.560 62.737 61.300 -0.204 0.000 1.327 198 I CB -1.030 36.893 38.000 -0.127 0.000 1.034 198 I HN 0.103 nan 8.210 nan 0.000 0.405 199 K N 0.980 121.346 120.400 -0.056 0.000 2.057 199 K HA -0.083 4.238 4.320 0.002 0.000 0.207 199 K C 2.263 178.842 176.600 -0.036 0.000 1.049 199 K CA 1.607 57.898 56.287 0.006 0.000 0.931 199 K CB -0.288 32.237 32.500 0.041 0.000 0.714 199 K HN 0.329 nan 8.250 nan 0.000 0.440 200 A N 0.856 123.642 122.820 -0.056 0.000 1.897 200 A HA -0.092 4.229 4.320 0.002 0.000 0.215 200 A C 2.114 179.646 177.584 -0.088 0.000 1.181 200 A CA 1.657 53.661 52.037 -0.055 0.000 0.620 200 A CB -0.355 18.618 19.000 -0.046 0.000 0.821 200 A HN 0.196 nan 8.150 nan 0.000 0.443 201 S N -0.499 115.119 115.700 -0.137 0.000 2.395 201 S HA 0.056 4.527 4.470 0.002 0.000 0.225 201 S C 1.285 175.759 174.600 -0.210 0.000 1.027 201 S CA 0.785 58.888 58.200 -0.162 0.000 0.965 201 S CB -0.063 63.025 63.200 -0.187 0.000 0.812 201 S HN 0.303 nan 8.310 nan 0.000 0.482 202 L N 0.605 121.636 121.223 -0.321 0.000 2.640 202 L HA 0.371 4.712 4.340 0.002 0.000 0.230 202 L C -0.052 176.683 176.870 -0.225 0.000 1.123 202 L CA 0.492 55.050 54.840 -0.470 0.000 0.900 202 L CB -1.170 40.168 42.059 -1.203 0.000 1.146 202 L HN 0.100 nan 8.230 nan 0.000 0.484 203 K N -0.493 119.859 120.400 -0.080 0.000 3.451 203 K HA -0.225 4.096 4.320 0.002 0.000 0.273 203 K C -0.897 175.862 176.600 0.264 0.000 0.944 203 K CA 0.488 56.814 56.287 0.066 0.000 0.734 203 K CB -1.188 31.344 32.500 0.053 0.000 1.437 203 K HN 0.099 nan 8.250 nan 0.000 0.454 204 W N 0.822 122.108 121.300 -0.024 0.000 2.639 204 W HA 0.375 5.037 4.660 0.003 0.000 0.347 204 W C 0.526 177.032 176.519 -0.021 0.000 1.067 204 W CA -0.973 56.357 57.345 -0.024 0.000 1.218 204 W CB 0.901 30.342 29.460 -0.031 0.000 1.393 204 W HN -0.004 nan 8.180 nan 0.000 0.557 205 E N 0.155 120.443 120.200 0.147 0.000 2.383 205 E HA -0.005 4.346 4.350 0.002 0.000 0.264 205 E C 1.260 177.905 176.600 0.076 0.000 1.050 205 E CA 0.166 56.605 56.400 0.066 0.000 0.896 205 E CB 0.893 30.588 29.700 -0.008 0.000 0.982 205 E HN 0.492 nan 8.360 nan 0.000 0.424 206 T N 0.875 115.464 114.554 0.058 0.000 2.720 206 T HA -0.250 4.102 4.350 0.002 0.000 0.268 206 T C 1.517 176.239 174.700 0.038 0.000 1.037 206 T CA 2.008 64.141 62.100 0.056 0.000 1.144 206 T CB 0.105 68.998 68.868 0.040 0.000 0.864 206 T HN 0.387 nan 8.240 nan 0.000 0.444 207 E N 0.717 120.923 120.200 0.009 0.000 2.106 207 E HA -0.027 4.324 4.350 0.002 0.000 0.192 207 E C 2.388 178.971 176.600 -0.029 0.000 0.984 207 E CA 1.099 57.494 56.400 -0.008 0.000 0.806 207 E CB -0.425 29.262 29.700 -0.022 0.000 0.750 207 E HN 0.560 nan 8.360 nan 0.000 0.458 208 R N -0.487 119.975 120.500 -0.064 0.000 2.092 208 R HA -0.043 4.299 4.340 0.002 0.000 0.231 208 R C 2.083 178.363 176.300 -0.034 0.000 1.119 208 R CA 1.193 57.195 56.100 -0.163 0.000 0.970 208 R CB -0.253 29.825 30.300 -0.370 0.000 0.864 208 R HN 0.257 nan 8.270 nan 0.000 0.440 209 A N 1.123 124.029 122.820 0.143 0.000 1.872 209 A HA -0.168 4.154 4.320 0.002 0.000 0.214 209 A C 2.149 179.769 177.584 0.061 0.000 1.187 209 A CA 1.293 53.472 52.037 0.237 0.000 0.614 209 A CB -0.551 18.564 19.000 0.192 0.000 0.826 209 A HN 0.365 nan 8.150 nan 0.000 0.442 210 R N -0.493 120.020 120.500 0.021 0.000 2.081 210 R HA -0.173 4.168 4.340 0.002 0.000 0.235 210 R C 2.260 178.556 176.300 -0.008 0.000 1.131 210 R CA 1.760 57.852 56.100 -0.013 0.000 0.960 210 R CB -0.386 29.924 30.300 0.017 0.000 0.856 210 R HN 0.650 nan 8.270 nan 0.000 0.436 211 Q N 0.038 119.839 119.800 0.003 0.000 2.061 211 Q HA -0.146 4.195 4.340 0.002 0.000 0.204 211 Q C 2.205 178.229 176.000 0.040 0.000 0.984 211 Q CA 2.132 57.942 55.803 0.012 0.000 0.846 211 Q CB 0.012 28.737 28.738 -0.021 0.000 0.902 211 Q HN 0.282 nan 8.270 nan 0.000 0.421 212 V N 0.972 120.910 119.914 0.040 0.000 2.343 212 V HA -0.258 3.863 4.120 0.002 0.000 0.247 212 V C 2.295 178.404 176.094 0.026 0.000 1.051 212 V CA 1.123 63.465 62.300 0.070 0.000 1.036 212 V CB -0.582 31.317 31.823 0.127 0.000 0.654 212 V HN 0.277 nan 8.190 nan 0.000 0.451 213 L N 0.138 121.318 121.223 -0.072 0.000 1.997 213 L HA -0.246 4.095 4.340 0.002 0.000 0.216 213 L C 2.493 179.351 176.870 -0.020 0.000 1.074 213 L CA 2.061 56.782 54.840 -0.198 0.000 0.763 213 L CB -1.400 40.346 42.059 -0.523 0.000 0.890 213 L HN 0.432 nan 8.230 nan 0.000 0.434 214 E N -1.546 118.669 120.200 0.024 0.000 2.147 214 E HA -0.305 4.046 4.350 0.002 0.000 0.199 214 E C 2.199 178.837 176.600 0.063 0.000 1.005 214 E CA 1.564 58.001 56.400 0.063 0.000 0.810 214 E CB -0.032 29.704 29.700 0.061 0.000 0.736 214 E HN 0.548 nan 8.360 nan 0.000 0.460 215 H N -0.220 118.869 119.070 0.032 0.000 2.357 215 H HA -0.013 4.544 4.556 0.002 0.000 0.301 215 H C 2.005 177.376 175.328 0.071 0.000 1.082 215 H CA 1.424 57.507 56.048 0.060 0.000 1.342 215 H CB 0.002 29.820 29.762 0.094 0.000 1.389 215 H HN 0.091 nan 8.280 nan 0.000 0.511 216 L N -0.178 121.106 121.223 0.101 0.000 1.990 216 L HA -0.253 4.089 4.340 0.002 0.000 0.213 216 L C 2.385 179.298 176.870 0.073 0.000 1.072 216 L CA 1.458 56.342 54.840 0.074 0.000 0.755 216 L CB -0.665 41.419 42.059 0.041 0.000 0.889 216 L HN 0.336 nan 8.230 nan 0.000 0.432 217 L N -0.366 120.909 121.223 0.086 0.000 1.990 217 L HA -0.275 4.066 4.340 0.002 0.000 0.213 217 L C 2.639 179.483 176.870 -0.043 0.000 1.072 217 L CA 1.606 56.474 54.840 0.047 0.000 0.755 217 L CB -0.680 41.426 42.059 0.079 0.000 0.889 217 L HN 0.230 nan 8.230 nan 0.000 0.432 218 K N -0.283 120.057 120.400 -0.101 0.000 2.211 218 K HA -0.149 4.172 4.320 0.002 0.000 0.204 218 K C 1.781 178.280 176.600 -0.168 0.000 1.047 218 K CA 0.957 57.148 56.287 -0.161 0.000 0.935 218 K CB -0.002 32.354 32.500 -0.240 0.000 0.728 218 K HN 0.306 nan 8.250 nan 0.000 0.452 219 E N -0.762 119.343 120.200 -0.158 0.000 2.474 219 E HA 0.017 4.369 4.350 0.002 0.000 0.194 219 E C 1.013 177.616 176.600 0.004 0.000 1.041 219 E CA 0.524 56.884 56.400 -0.068 0.000 0.874 219 E CB 0.670 30.371 29.700 0.002 0.000 0.914 219 E HN 0.449 nan 8.360 nan 0.000 0.498 220 G N 1.448 110.250 108.800 0.003 0.000 2.136 220 G HA2 -0.277 3.684 3.960 0.002 0.000 0.242 220 G HA3 -0.277 3.684 3.960 0.002 0.000 0.242 220 G C 0.810 175.799 174.900 0.149 0.000 0.989 220 G CA 0.497 45.622 45.100 0.041 0.000 0.682 220 G HN 0.336 nan 8.290 nan 0.000 0.522 221 L N -0.624 120.692 121.223 0.154 0.000 2.554 221 L HA 0.591 4.933 4.340 0.002 0.000 0.225 221 L C 1.428 178.445 176.870 0.245 0.000 1.104 221 L CA 0.895 55.849 54.840 0.190 0.000 0.866 221 L CB 0.183 42.340 42.059 0.164 0.000 1.047 221 L HN 0.541 nan 8.230 nan 0.000 0.468 222 A N -1.240 121.747 122.820 0.279 0.000 2.454 222 A HA 0.669 4.990 4.320 0.002 0.000 0.302 222 A C -2.137 175.740 177.584 0.488 0.000 1.079 222 A CA -0.342 51.918 52.037 0.371 0.000 0.731 222 A CB 1.095 20.287 19.000 0.320 0.000 1.299 222 A HN 0.067 nan 8.150 nan 0.000 0.413 223 W N 0.267 121.650 121.300 0.138 0.000 2.864 223 W HA 0.647 5.309 4.660 0.004 0.000 0.343 223 W C -0.557 175.995 176.519 0.056 0.000 1.109 223 W CA -0.800 56.583 57.345 0.064 0.000 1.192 223 W CB 1.634 31.093 29.460 -0.001 0.000 1.426 223 W HN 0.607 nan 8.180 nan 0.000 0.529 224 L N 2.752 124.081 121.223 0.176 0.000 2.379 224 L HA 0.527 4.868 4.340 0.002 0.000 0.269 224 L C -0.547 176.333 176.870 0.016 0.000 1.084 224 L CA 0.132 54.931 54.840 -0.070 0.000 0.802 224 L CB 0.973 42.947 42.059 -0.142 0.000 1.175 224 L HN 0.378 nan 8.230 nan 0.000 0.448 225 D N 3.402 123.790 120.400 -0.020 0.000 2.476 225 D HA 0.220 4.862 4.640 0.002 0.000 0.251 225 D C -0.369 175.918 176.300 -0.022 0.000 1.291 225 D CA -0.148 53.857 54.000 0.009 0.000 0.939 225 D CB 0.579 41.445 40.800 0.109 0.000 1.221 225 D HN 0.569 nan 8.370 nan 0.000 0.567 226 L N 2.667 123.865 121.223 -0.041 0.000 2.653 226 L HA 0.242 4.584 4.340 0.002 0.000 0.232 226 L C 0.911 177.758 176.870 -0.038 0.000 1.169 226 L CA 0.269 55.090 54.840 -0.032 0.000 0.951 226 L CB 0.058 42.101 42.059 -0.027 0.000 1.181 226 L HN 0.395 nan 8.230 nan 0.000 0.460 227 Q N 0.117 119.878 119.800 -0.065 0.000 2.129 227 Q HA 0.393 4.734 4.340 0.002 0.000 0.274 227 Q C 0.022 175.953 176.000 -0.115 0.000 0.854 227 Q CA -0.289 55.468 55.803 -0.076 0.000 1.123 227 Q CB 1.560 30.249 28.738 -0.081 0.000 1.226 227 Q HN 0.337 nan 8.270 nan 0.000 0.454 228 A N 1.406 124.136 122.820 -0.150 0.000 2.320 228 A HA 0.728 5.050 4.320 0.002 0.000 0.334 228 A C -2.492 174.989 177.584 -0.172 0.000 1.147 228 A CA -1.632 50.209 52.037 -0.326 0.000 0.820 228 A CB 0.401 18.884 19.000 -0.863 0.000 1.218 228 A HN -0.018 nan 8.150 nan 0.000 0.482 229 P HA 0.362 nan 4.420 nan 0.000 0.268 229 P C 1.059 178.418 177.300 0.098 0.000 1.204 229 P CA 1.568 64.667 63.100 -0.003 0.000 0.768 229 P CB 0.894 32.604 31.700 0.017 0.000 0.842 230 G N 1.564 110.412 108.800 0.080 0.000 2.454 230 G HA2 -0.202 3.760 3.960 0.002 0.000 0.225 230 G HA3 -0.202 3.760 3.960 0.002 0.000 0.225 230 G C -0.100 174.859 174.900 0.099 0.000 1.138 230 G CA 0.506 45.663 45.100 0.096 0.000 0.667 230 G HN 0.893 nan 8.290 nan 0.000 0.512 231 E N -1.374 118.911 120.200 0.142 0.000 2.338 231 E HA 0.479 4.830 4.350 0.002 0.000 0.277 231 E C -0.248 176.487 176.600 0.225 0.000 1.213 231 E CA -0.278 56.204 56.400 0.136 0.000 0.946 231 E CB -0.096 29.666 29.700 0.104 0.000 1.223 231 E HN 1.800 nan 8.360 nan 0.000 0.412 232 A N 1.614 124.535 122.820 0.168 0.000 2.565 232 A HA 0.314 4.635 4.320 0.002 0.000 0.237 232 A C -0.768 176.971 177.584 0.257 0.000 1.053 232 A CA 0.530 52.656 52.037 0.148 0.000 0.755 232 A CB -0.303 18.717 19.000 0.033 0.000 0.980 232 A HN 0.486 nan 8.150 nan 0.000 0.506 233 H N -0.338 118.704 119.070 -0.047 0.000 2.573 233 H HA 0.596 5.153 4.556 0.002 0.000 0.351 233 H C -1.510 173.788 175.328 -0.050 0.000 1.163 233 H CA -0.481 55.552 56.048 -0.025 0.000 1.205 233 H CB 1.118 30.751 29.762 -0.216 0.000 1.605 233 H HN 0.568 nan 8.280 nan 0.000 0.525 234 Y N 0.854 121.226 120.300 0.120 0.000 2.376 234 Y HA 0.217 4.768 4.550 0.002 0.000 0.326 234 Y C -1.015 174.986 175.900 0.169 0.000 0.970 234 Y CA -0.873 57.343 58.100 0.192 0.000 1.248 234 Y CB 0.636 39.165 38.460 0.115 0.000 1.117 234 Y HN 0.517 nan 8.280 nan 0.000 0.476 235 W N 4.667 126.111 121.300 0.240 0.000 2.433 235 W HA 0.639 5.300 4.660 0.001 0.000 0.315 235 W C -1.192 175.403 176.519 0.127 0.000 1.087 235 W CA -0.825 56.628 57.345 0.180 0.000 1.205 235 W CB 1.004 30.479 29.460 0.024 0.000 1.288 235 W HN 0.238 nan 8.180 nan 0.000 0.504 236 L N 6.516 127.930 121.223 0.318 0.000 2.264 236 L HA 0.319 4.660 4.340 0.002 0.000 0.287 236 L C -1.291 175.687 176.870 0.181 0.000 1.039 236 L CA -1.680 53.294 54.840 0.225 0.000 0.829 236 L CB 0.772 42.931 42.059 0.166 0.000 1.211 236 L HN 0.206 nan 8.230 nan 0.000 0.427 237 P HA -0.298 nan 4.420 nan 0.000 0.218 237 P C 1.460 178.841 177.300 0.135 0.000 1.150 237 P CA 1.646 64.762 63.100 0.026 0.000 0.841 237 P CB 0.260 31.922 31.700 -0.063 0.000 0.784 238 A N -0.914 121.987 122.820 0.136 0.000 1.940 238 A HA -0.138 4.184 4.320 0.002 0.000 0.219 238 A C 1.615 179.284 177.584 0.141 0.000 1.176 238 A CA 1.285 53.400 52.037 0.129 0.000 0.631 238 A CB -1.316 17.756 19.000 0.119 0.000 0.814 238 A HN 0.144 nan 8.150 nan 0.000 0.446 239 L N -4.612 116.711 121.223 0.166 0.000 2.859 239 L HA 0.524 4.865 4.340 0.002 0.000 0.181 239 L C 0.579 177.617 176.870 0.280 0.000 1.196 239 L CA -0.756 54.187 54.840 0.172 0.000 1.062 239 L CB -0.275 41.876 42.059 0.153 0.000 1.961 239 L HN 0.316 nan 8.230 nan 0.000 0.507 240 F N 0.832 120.844 119.950 0.104 0.000 2.168 240 F HA -0.180 4.349 4.527 0.003 0.000 0.451 240 F C 0.213 176.047 175.800 0.057 0.000 1.209 240 F CA 0.153 58.215 58.000 0.104 0.000 1.469 240 F CB -0.767 38.292 39.000 0.099 0.000 2.294 240 F HN 0.583 nan 8.300 nan 0.000 0.741 241 T N 2.278 116.571 114.554 -0.436 0.000 2.752 241 T HA 0.534 4.885 4.350 0.002 0.000 0.295 241 T C -0.443 173.995 174.700 -0.436 0.000 0.923 241 T CA 0.176 62.086 62.100 -0.316 0.000 1.112 241 T CB 1.060 69.813 68.868 -0.192 0.000 0.884 241 T HN 0.663 nan 8.240 nan 0.000 0.525 242 D N 2.753 123.044 120.400 -0.182 0.000 2.863 242 D HA 0.345 4.986 4.640 0.002 0.000 0.245 242 D C -0.273 176.034 176.300 0.012 0.000 1.211 242 D CA -0.915 53.045 54.000 -0.066 0.000 0.888 242 D CB 1.113 41.929 40.800 0.027 0.000 1.483 242 D HN 0.503 nan 8.370 nan 0.000 0.533 243 L N 2.389 123.631 121.223 0.031 0.000 2.828 243 L HA 0.416 4.757 4.340 0.002 0.000 0.233 243 L C -1.150 175.667 176.870 -0.088 0.000 1.250 243 L CA -0.527 54.293 54.840 -0.034 0.000 1.125 243 L CB -0.651 41.351 42.059 -0.095 0.000 1.432 243 L HN 0.452 nan 8.230 nan 0.000 0.444 244 Y N -1.275 119.028 120.300 0.005 0.000 2.513 244 Y HA 0.381 4.931 4.550 0.001 0.000 0.340 244 Y C 0.962 176.879 175.900 0.028 0.000 1.055 244 Y CA -0.026 58.082 58.100 0.013 0.000 1.020 244 Y CB 2.252 40.718 38.460 0.009 0.000 1.301 244 Y HN 0.307 nan 8.280 nan 0.000 0.453 245 S N 0.783 116.650 115.700 0.279 0.000 4.159 245 S HA -0.395 4.076 4.470 0.002 0.000 0.548 245 S C 0.840 175.516 174.600 0.126 0.000 1.865 245 S CA 2.098 60.419 58.200 0.201 0.000 4.250 245 S CB -1.118 62.193 63.200 0.185 0.000 0.203 245 S HN 1.310 nan 8.310 nan 0.000 0.454 246 Q N 1.370 121.249 119.800 0.131 0.000 2.416 246 Q HA -0.244 4.097 4.340 0.002 0.000 0.235 246 Q C -0.515 175.546 176.000 0.102 0.000 0.773 246 Q CA 2.183 58.062 55.803 0.126 0.000 1.286 246 Q CB -2.197 26.602 28.738 0.102 0.000 1.556 246 Q HN 0.796 nan 8.270 nan 0.000 0.650 247 E N -0.263 119.992 120.200 0.091 0.000 2.239 247 E HA 0.544 4.895 4.350 0.002 0.000 0.261 247 E C 1.333 177.964 176.600 0.051 0.000 1.016 247 E CA -0.287 56.151 56.400 0.063 0.000 0.882 247 E CB 0.664 30.396 29.700 0.054 0.000 1.190 247 E HN 0.205 nan 8.360 nan 0.000 0.415 248 I N -1.013 119.572 120.570 0.026 0.000 4.286 248 I HA -0.320 3.851 4.170 0.002 0.000 0.080 248 I C 1.246 177.343 176.117 -0.034 0.000 0.549 248 I CA 1.762 63.063 61.300 0.003 0.000 1.177 248 I CB -2.117 35.890 38.000 0.011 0.000 1.045 248 I HN 0.555 nan 8.210 nan 0.000 0.171 249 T N 0.725 115.247 114.554 -0.054 0.000 3.188 249 T HA 0.487 4.838 4.350 0.002 0.000 0.250 249 T C 1.484 176.165 174.700 -0.031 0.000 1.077 249 T CA 0.709 62.745 62.100 -0.107 0.000 0.967 249 T CB 0.243 68.961 68.868 -0.250 0.000 1.006 249 T HN 0.543 nan 8.240 nan 0.000 0.552 250 A N 2.160 124.979 122.820 -0.001 0.000 2.172 250 A HA -0.025 4.297 4.320 0.002 0.000 0.216 250 A C 1.830 179.421 177.584 0.011 0.000 1.154 250 A CA 0.583 52.629 52.037 0.016 0.000 0.701 250 A CB -0.336 18.677 19.000 0.023 0.000 0.789 250 A HN 0.550 nan 8.150 nan 0.000 0.465 251 E N 0.617 120.817 120.200 -0.001 0.000 2.365 251 E HA 0.313 4.665 4.350 0.002 0.000 0.188 251 E C 0.079 176.682 176.600 0.005 0.000 1.102 251 E CA 0.297 56.698 56.400 0.002 0.000 0.927 251 E CB -0.962 28.736 29.700 -0.004 0.000 1.073 251 E HN 0.643 nan 8.360 nan 0.000 0.467 252 E N 0.000 120.206 120.200 0.011 0.000 2.725 252 E HA 0.000 4.351 4.350 0.002 0.000 0.291 252 E CA 0.000 56.412 56.400 0.020 0.000 0.976 252 E CB 0.000 29.715 29.700 0.025 0.000 0.812 252 E HN 0.000 nan 8.360 nan 0.000 0.440