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 3bl2_1_B DATA FIRST_RESID 5 DATA SEQUENCE KSGTYWATLI TAFLKTVSKV EELDCVDSAV LVDVSKIITL TQEFRRHYDS DATA SEQUENCE VYRADYGPAL KNWKRDLSKL FTSLFVDVIN SGRIVGFFDV GRYVCEEVLC DATA SEQUENCE PGSWTEDHEL LNDCMTHFFI ENNLMNHFPL E 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.658 176.600 0.096 0.000 0.988 5 K CA 0.000 56.152 56.287 -0.225 0.000 0.838 5 K CB 0.000 32.050 32.500 -0.750 0.000 1.064 6 S N 0.214 115.957 115.700 0.071 0.000 2.600 6 S HA 0.343 4.812 4.470 -0.002 0.000 0.265 6 S C 1.556 176.399 174.600 0.405 0.000 1.325 6 S CA 0.746 59.074 58.200 0.214 0.000 1.002 6 S CB 0.744 64.031 63.200 0.145 0.000 0.921 6 S HN 0.658 nan 8.310 nan 0.000 0.554 7 G N 1.518 110.528 108.800 0.350 0.000 2.422 7 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.218 7 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.218 7 G C 1.306 176.397 174.900 0.318 0.000 1.146 7 G CA 1.310 46.639 45.100 0.381 0.000 0.769 7 G HN 0.727 nan 8.290 nan 0.000 0.547 8 T N -0.381 114.302 114.554 0.215 0.000 2.867 8 T HA -0.117 4.232 4.350 -0.002 0.000 0.268 8 T C 1.907 176.673 174.700 0.109 0.000 1.057 8 T CA 1.168 63.351 62.100 0.139 0.000 1.136 8 T CB -0.248 68.676 68.868 0.094 0.000 0.874 8 T HN 0.402 nan 8.240 nan 0.000 0.466 9 Y N 0.175 120.466 120.300 -0.015 0.000 2.181 9 Y HA -0.146 4.403 4.550 -0.002 0.000 0.288 9 Y C 1.817 177.595 175.900 -0.202 0.000 1.146 9 Y CA 1.045 59.045 58.100 -0.167 0.000 1.164 9 Y CB -0.465 37.806 38.460 -0.316 0.000 0.982 9 Y HN 0.272 nan 8.280 nan 0.000 0.515 10 W N -0.054 121.397 121.300 0.253 0.000 2.402 10 W HA -0.051 4.608 4.660 -0.002 0.000 0.286 10 W C 2.662 179.127 176.519 -0.090 0.000 1.221 10 W CA 1.465 58.856 57.345 0.077 0.000 1.257 10 W CB -0.655 28.870 29.460 0.108 0.000 1.120 10 W HN 0.132 nan 8.180 nan 0.000 0.551 11 A N -0.270 122.655 122.820 0.176 0.000 1.972 11 A HA -0.155 4.164 4.320 -0.002 0.000 0.219 11 A C 1.865 179.452 177.584 0.006 0.000 1.169 11 A CA 2.178 54.271 52.037 0.092 0.000 0.635 11 A CB -1.030 18.033 19.000 0.104 0.000 0.810 11 A HN 0.226 nan 8.150 nan 0.000 0.446 12 T N -0.072 114.433 114.554 -0.082 0.000 2.851 12 T HA -0.026 4.323 4.350 -0.002 0.000 0.262 12 T C 1.885 176.468 174.700 -0.195 0.000 1.043 12 T CA 1.088 63.089 62.100 -0.165 0.000 1.140 12 T CB -0.355 68.361 68.868 -0.252 0.000 0.872 12 T HN 0.439 nan 8.240 nan 0.000 0.446 13 L N 0.734 121.786 121.223 -0.285 0.000 2.042 13 L HA -0.070 4.269 4.340 -0.002 0.000 0.210 13 L C 2.225 179.108 176.870 0.022 0.000 1.076 13 L CA 1.568 56.280 54.840 -0.214 0.000 0.749 13 L CB -0.368 41.538 42.059 -0.255 0.000 0.893 13 L HN 0.243 nan 8.230 nan 0.000 0.432 14 I N -0.320 120.302 120.570 0.086 0.000 2.179 14 I HA -0.286 3.883 4.170 -0.002 0.000 0.242 14 I C 2.398 178.657 176.117 0.237 0.000 1.088 14 I CA 1.834 63.271 61.300 0.229 0.000 1.357 14 I CB -0.580 37.525 38.000 0.175 0.000 1.051 14 I HN 0.292 nan 8.210 nan 0.000 0.409 15 T N 0.755 115.371 114.554 0.103 0.000 2.788 15 T HA -0.127 4.222 4.350 -0.002 0.000 0.268 15 T C 2.002 176.670 174.700 -0.053 0.000 1.044 15 T CA 1.358 63.470 62.100 0.021 0.000 1.139 15 T CB -0.273 68.525 68.868 -0.117 0.000 0.867 15 T HN 0.469 nan 8.240 nan 0.000 0.454 16 A N 0.928 123.722 122.820 -0.043 0.000 1.930 16 A HA 0.030 4.349 4.320 -0.002 0.000 0.217 16 A C 1.996 179.594 177.584 0.024 0.000 1.175 16 A CA 1.129 53.128 52.037 -0.063 0.000 0.627 16 A CB -0.877 18.070 19.000 -0.090 0.000 0.815 16 A HN 0.525 nan 8.150 nan 0.000 0.443 17 F N 0.185 120.127 119.950 -0.014 0.000 2.146 17 F HA -0.131 4.395 4.527 -0.002 0.000 0.298 17 F C 1.767 177.618 175.800 0.084 0.000 1.096 17 F CA 1.382 59.399 58.000 0.027 0.000 1.275 17 F CB -0.165 38.866 39.000 0.053 0.000 1.008 17 F HN 0.133 nan 8.300 nan 0.000 0.480 18 L N 1.114 122.445 121.223 0.180 0.000 1.994 18 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 18 L C 2.359 179.314 176.870 0.141 0.000 1.071 18 L CA 1.832 56.786 54.840 0.190 0.000 0.745 18 L CB -1.386 40.970 42.059 0.494 0.000 0.892 18 L HN 0.133 nan 8.230 nan 0.000 0.431 19 K N -1.334 119.127 120.400 0.102 0.000 2.063 19 K HA -0.161 4.158 4.320 -0.002 0.000 0.208 19 K C 1.932 178.504 176.600 -0.047 0.000 1.048 19 K CA 1.880 58.182 56.287 0.024 0.000 0.928 19 K CB -0.403 31.988 32.500 -0.180 0.000 0.713 19 K HN 0.332 nan 8.250 nan 0.000 0.442 20 T N 1.067 115.555 114.554 -0.111 0.000 2.652 20 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 20 T C 1.952 176.556 174.700 -0.160 0.000 1.039 20 T CA 1.820 63.838 62.100 -0.136 0.000 1.153 20 T CB -0.320 68.454 68.868 -0.157 0.000 0.863 20 T HN 0.229 nan 8.240 nan 0.000 0.428 21 V N -0.474 119.284 119.914 -0.259 0.000 3.380 21 V HA 0.145 4.264 4.120 -0.002 0.000 0.268 21 V C 1.857 177.888 176.094 -0.105 0.000 1.168 21 V CA 1.059 63.224 62.300 -0.226 0.000 1.156 21 V CB -0.530 31.071 31.823 -0.369 0.000 0.785 21 V HN 0.260 nan 8.190 nan 0.000 0.487 22 S N -0.450 115.228 115.700 -0.038 0.000 2.556 22 S HA 0.211 4.680 4.470 -0.002 0.000 0.216 22 S C 0.802 175.397 174.600 -0.007 0.000 0.970 22 S CA 0.183 58.405 58.200 0.037 0.000 0.912 22 S CB -0.188 63.077 63.200 0.109 0.000 0.790 22 S HN 0.603 nan 8.310 nan 0.000 0.504 23 K N 0.561 120.940 120.400 -0.035 0.000 3.230 23 K HA -0.101 4.218 4.320 -0.002 0.000 0.285 23 K C -0.734 175.846 176.600 -0.033 0.000 1.196 23 K CA 0.226 56.491 56.287 -0.037 0.000 0.838 23 K CB -2.460 30.022 32.500 -0.030 0.000 1.262 23 K HN 0.221 nan 8.250 nan 0.000 0.492 24 V N 1.854 121.749 119.914 -0.031 0.000 2.338 24 V HA 0.060 4.179 4.120 -0.002 0.000 0.255 24 V C 0.802 176.865 176.094 -0.052 0.000 1.082 24 V CA -0.160 62.123 62.300 -0.029 0.000 0.951 24 V CB 0.766 32.592 31.823 0.006 0.000 1.102 24 V HN 0.159 nan 8.190 nan 0.000 0.489 25 E N 4.603 124.775 120.200 -0.046 0.000 2.467 25 E HA 0.150 4.499 4.350 -0.002 0.000 0.321 25 E C -0.327 176.238 176.600 -0.058 0.000 1.388 25 E CA 0.069 56.438 56.400 -0.051 0.000 1.508 25 E CB 0.045 29.721 29.700 -0.039 0.000 1.250 25 E HN 0.721 nan 8.360 nan 0.000 0.500 26 E N 1.811 121.963 120.200 -0.081 0.000 2.502 26 E HA 0.275 4.624 4.350 -0.002 0.000 0.261 26 E C -0.997 175.530 176.600 -0.122 0.000 0.974 26 E CA -0.153 56.192 56.400 -0.093 0.000 0.795 26 E CB 1.206 30.847 29.700 -0.098 0.000 1.385 26 E HN 0.160 nan 8.360 nan 0.000 0.400 27 L N 2.662 123.825 121.223 -0.101 0.000 2.333 27 L HA 0.463 4.802 4.340 -0.002 0.000 0.280 27 L C -0.128 176.685 176.870 -0.094 0.000 1.004 27 L CA -1.144 53.631 54.840 -0.109 0.000 0.820 27 L CB 1.321 43.324 42.059 -0.093 0.000 1.247 27 L HN 0.362 nan 8.230 nan 0.000 0.416 28 D N 0.259 120.596 120.400 -0.105 0.000 2.398 28 D HA 0.004 4.643 4.640 -0.002 0.000 0.247 28 D C 0.741 176.996 176.300 -0.075 0.000 1.227 28 D CA -0.413 53.535 54.000 -0.087 0.000 0.980 28 D CB 1.150 41.893 40.800 -0.094 0.000 1.106 28 D HN 0.540 nan 8.370 nan 0.000 0.493 29 C N 0.407 119.670 119.300 -0.061 0.000 2.432 29 C HA -0.072 4.387 4.460 -0.002 0.000 0.282 29 C C 2.375 177.330 174.990 -0.059 0.000 1.388 29 C CA 0.267 59.254 59.018 -0.052 0.000 1.777 29 C CB -0.879 26.836 27.740 -0.040 0.000 1.882 29 C HN 0.430 nan 8.230 nan 0.000 0.520 30 V N 0.639 120.512 119.914 -0.069 0.000 2.488 30 V HA -0.099 4.020 4.120 -0.002 0.000 0.246 30 V C 2.227 178.255 176.094 -0.109 0.000 1.046 30 V CA 2.047 64.300 62.300 -0.078 0.000 1.053 30 V CB -0.714 31.062 31.823 -0.079 0.000 0.679 30 V HN 0.440 nan 8.190 nan 0.000 0.458 31 D N 0.253 120.582 120.400 -0.117 0.000 2.221 31 D HA -0.166 4.473 4.640 -0.002 0.000 0.204 31 D C 2.367 178.594 176.300 -0.122 0.000 0.982 31 D CA 1.651 55.568 54.000 -0.138 0.000 0.857 31 D CB -0.238 40.485 40.800 -0.129 0.000 0.934 31 D HN 0.427 nan 8.370 nan 0.000 0.475 32 S N 0.254 115.900 115.700 -0.091 0.000 2.380 32 S HA -0.251 4.218 4.470 -0.002 0.000 0.229 32 S C 1.974 176.535 174.600 -0.065 0.000 1.043 32 S CA 1.666 59.825 58.200 -0.069 0.000 1.038 32 S CB -0.125 63.044 63.200 -0.051 0.000 0.872 32 S HN 0.312 nan 8.310 nan 0.000 0.456 33 A N 0.305 123.081 122.820 -0.073 0.000 2.119 33 A HA 0.095 4.414 4.320 -0.002 0.000 0.217 33 A C 2.001 179.551 177.584 -0.056 0.000 1.153 33 A CA 1.337 53.352 52.037 -0.037 0.000 0.692 33 A CB -0.480 18.516 19.000 -0.006 0.000 0.799 33 A HN 1.050 nan 8.150 nan 0.000 0.458 34 V N -3.554 116.244 119.914 -0.195 0.000 3.578 34 V HA 0.263 4.382 4.120 -0.002 0.000 0.290 34 V C 1.603 177.623 176.094 -0.122 0.000 1.376 34 V CA 0.252 62.389 62.300 -0.271 0.000 1.083 34 V CB -0.590 30.912 31.823 -0.535 0.000 0.911 34 V HN 0.362 nan 8.190 nan 0.000 0.433 35 L N -0.017 121.159 121.223 -0.079 0.000 2.042 35 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 35 L C 2.657 179.513 176.870 -0.023 0.000 1.076 35 L CA 1.727 56.538 54.840 -0.048 0.000 0.749 35 L CB -0.504 41.529 42.059 -0.044 0.000 0.893 35 L HN 0.330 nan 8.230 nan 0.000 0.432 36 V N -0.430 119.475 119.914 -0.016 0.000 2.295 36 V HA -0.283 3.836 4.120 -0.002 0.000 0.246 36 V C 2.042 178.131 176.094 -0.008 0.000 1.049 36 V CA 1.883 64.178 62.300 -0.009 0.000 1.024 36 V CB -0.514 31.303 31.823 -0.009 0.000 0.648 36 V HN 0.413 nan 8.190 nan 0.000 0.447 37 D N -0.123 120.273 120.400 -0.007 0.000 2.219 37 D HA -0.099 4.540 4.640 -0.002 0.000 0.205 37 D C 2.150 178.444 176.300 -0.009 0.000 0.970 37 D CA 0.911 54.901 54.000 -0.015 0.000 0.851 37 D CB -0.166 40.635 40.800 0.002 0.000 0.943 37 D HN 0.297 nan 8.370 nan 0.000 0.488 38 V N 0.551 120.473 119.914 0.014 0.000 2.295 38 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 38 V C 2.473 178.639 176.094 0.120 0.000 1.049 38 V CA 1.686 64.046 62.300 0.099 0.000 1.024 38 V CB -0.509 31.355 31.823 0.069 0.000 0.648 38 V HN 0.152 nan 8.190 nan 0.000 0.447 39 S N -0.828 114.905 115.700 0.055 0.000 2.382 39 S HA -0.200 4.269 4.470 -0.002 0.000 0.228 39 S C 1.968 176.599 174.600 0.053 0.000 1.027 39 S CA 1.385 59.615 58.200 0.050 0.000 0.991 39 S CB -0.248 62.965 63.200 0.021 0.000 0.823 39 S HN 0.569 nan 8.310 nan 0.000 0.469 40 K N 0.691 121.105 120.400 0.023 0.000 2.097 40 K HA 0.047 4.366 4.320 -0.002 0.000 0.205 40 K C 1.818 178.426 176.600 0.014 0.000 1.050 40 K CA 1.068 57.357 56.287 0.003 0.000 0.938 40 K CB -0.247 32.227 32.500 -0.043 0.000 0.718 40 K HN 0.366 nan 8.250 nan 0.000 0.442 41 I N 0.700 121.269 120.570 -0.001 0.000 2.546 41 I HA -0.197 3.972 4.170 -0.002 0.000 0.255 41 I C 2.030 178.242 176.117 0.159 0.000 1.163 41 I CA 0.882 62.153 61.300 -0.049 0.000 1.457 41 I CB -0.107 37.629 38.000 -0.439 0.000 1.092 41 I HN 0.097 nan 8.210 nan 0.000 0.434 42 I N 0.248 120.979 120.570 0.269 0.000 2.286 42 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 42 I C 2.499 178.720 176.117 0.173 0.000 1.104 42 I CA 1.313 62.785 61.300 0.288 0.000 1.397 42 I CB -0.476 37.626 38.000 0.171 0.000 1.072 42 I HN 0.169 nan 8.210 nan 0.000 0.417 43 T N 1.486 116.113 114.554 0.121 0.000 2.708 43 T HA -0.132 4.217 4.350 -0.002 0.000 0.266 43 T C 1.962 176.728 174.700 0.110 0.000 1.037 43 T CA 1.319 63.475 62.100 0.093 0.000 1.146 43 T CB -0.315 68.592 68.868 0.065 0.000 0.865 43 T HN 0.217 nan 8.240 nan 0.000 0.435 44 L N 1.166 122.464 121.223 0.124 0.000 2.027 44 L HA -0.105 4.234 4.340 -0.002 0.000 0.206 44 L C 3.114 180.110 176.870 0.211 0.000 1.074 44 L CA 1.657 56.592 54.840 0.159 0.000 0.745 44 L CB -1.167 40.999 42.059 0.177 0.000 0.898 44 L HN 0.446 nan 8.230 nan 0.000 0.433 45 T N -3.516 111.170 114.554 0.220 0.000 2.833 45 T HA -0.248 4.101 4.350 -0.002 0.000 0.269 45 T C 1.781 176.638 174.700 0.263 0.000 1.054 45 T CA 1.158 63.410 62.100 0.254 0.000 1.135 45 T CB -0.211 68.824 68.868 0.278 0.000 0.869 45 T HN 0.304 nan 8.240 nan 0.000 0.466 46 Q N 0.441 120.356 119.800 0.191 0.000 2.123 46 Q HA -0.057 4.282 4.340 -0.002 0.000 0.199 46 Q C 2.411 178.478 176.000 0.111 0.000 0.966 46 Q CA 1.499 57.388 55.803 0.144 0.000 0.845 46 Q CB -0.103 28.697 28.738 0.104 0.000 0.907 46 Q HN 0.598 nan 8.270 nan 0.000 0.439 47 E N 0.043 120.292 120.200 0.082 0.000 2.072 47 E HA -0.191 4.158 4.350 -0.002 0.000 0.191 47 E C 1.442 177.918 176.600 -0.206 0.000 0.985 47 E CA 1.050 57.418 56.400 -0.054 0.000 0.801 47 E CB -0.307 29.375 29.700 -0.030 0.000 0.750 47 E HN 0.351 nan 8.360 nan 0.000 0.452 48 F N 0.962 120.843 119.950 -0.115 0.000 2.102 48 F HA -0.087 4.439 4.527 -0.001 0.000 0.298 48 F C 2.324 178.179 175.800 0.093 0.000 1.105 48 F CA 1.781 59.767 58.000 -0.024 0.000 1.239 48 F CB -0.296 38.782 39.000 0.128 0.000 0.991 48 F HN -0.018 nan 8.300 nan 0.000 0.474 49 R N 0.786 121.530 120.500 0.408 0.000 2.127 49 R HA -0.109 4.230 4.340 -0.002 0.000 0.238 49 R C 2.311 178.721 176.300 0.183 0.000 1.134 49 R CA 1.580 57.867 56.100 0.312 0.000 0.975 49 R CB -0.469 29.961 30.300 0.216 0.000 0.865 49 R HN 0.275 nan 8.270 nan 0.000 0.447 50 R N -1.302 119.262 120.500 0.106 0.000 2.115 50 R HA -0.074 4.265 4.340 -0.002 0.000 0.230 50 R C 1.841 178.273 176.300 0.220 0.000 1.111 50 R CA 1.288 57.465 56.100 0.129 0.000 0.976 50 R CB -0.265 30.099 30.300 0.107 0.000 0.870 50 R HN 0.391 nan 8.270 nan 0.000 0.445 51 H N -1.178 117.900 119.070 0.013 0.000 2.403 51 H HA -0.102 4.453 4.556 -0.001 0.000 0.298 51 H C 1.546 176.851 175.328 -0.039 0.000 1.059 51 H CA 0.914 56.930 56.048 -0.053 0.000 1.363 51 H CB -0.528 29.155 29.762 -0.131 0.000 1.410 51 H HN 0.209 nan 8.280 nan 0.000 0.528 52 Y N 1.926 122.221 120.300 -0.008 0.000 2.200 52 Y HA -0.163 4.386 4.550 -0.001 0.000 0.290 52 Y C 1.694 177.696 175.900 0.170 0.000 1.137 52 Y CA 1.459 59.621 58.100 0.104 0.000 1.163 52 Y CB 0.004 38.558 38.460 0.156 0.000 0.988 52 Y HN 0.073 nan 8.280 nan 0.000 0.518 53 D N -1.007 119.598 120.400 0.342 0.000 2.178 53 D HA -0.178 4.461 4.640 -0.002 0.000 0.202 53 D C 2.397 178.750 176.300 0.088 0.000 0.974 53 D CA 1.412 55.548 54.000 0.226 0.000 0.841 53 D CB -0.475 40.426 40.800 0.168 0.000 0.953 53 D HN 0.358 nan 8.370 nan 0.000 0.478 54 S N -0.071 115.666 115.700 0.061 0.000 2.370 54 S HA -0.127 4.342 4.470 -0.002 0.000 0.226 54 S C 2.023 176.556 174.600 -0.110 0.000 1.033 54 S CA 1.201 59.395 58.200 -0.010 0.000 1.011 54 S CB -0.090 63.110 63.200 -0.001 0.000 0.852 54 S HN 0.054 nan 8.310 nan 0.000 0.457 55 V N -0.422 119.369 119.914 -0.205 0.000 2.500 55 V HA 0.198 4.317 4.120 -0.002 0.000 0.243 55 V C 0.338 176.043 176.094 -0.649 0.000 1.039 55 V CA 0.694 62.708 62.300 -0.477 0.000 1.053 55 V CB -0.556 30.860 31.823 -0.679 0.000 0.695 55 V HN 0.479 nan 8.190 nan 0.000 0.463 56 Y N -1.008 119.139 120.300 -0.254 0.000 2.468 56 Y HA 0.521 5.070 4.550 -0.001 0.000 0.342 56 Y C 1.265 177.127 175.900 -0.062 0.000 1.021 56 Y CA -0.928 57.048 58.100 -0.206 0.000 1.079 56 Y CB 1.182 39.409 38.460 -0.389 0.000 1.226 56 Y HN -0.272 nan 8.280 nan 0.000 0.460 57 R N 1.713 122.294 120.500 0.135 0.000 2.055 57 R HA 0.123 4.462 4.340 -0.002 0.000 0.228 57 R C 0.538 176.925 176.300 0.145 0.000 1.143 57 R CA 1.001 57.165 56.100 0.107 0.000 0.945 57 R CB -0.365 29.978 30.300 0.072 0.000 0.841 57 R HN 0.846 nan 8.270 nan 0.000 0.429 58 A N 2.029 124.944 122.820 0.159 0.000 2.386 58 A HA 0.114 4.433 4.320 -0.002 0.000 0.246 58 A C -0.262 177.461 177.584 0.232 0.000 1.089 58 A CA -0.028 52.102 52.037 0.155 0.000 0.790 58 A CB 0.133 19.206 19.000 0.122 0.000 1.042 58 A HN 0.590 nan 8.150 nan 0.000 0.497 59 D N -1.317 119.165 120.400 0.137 0.000 2.588 59 D HA 0.219 4.858 4.640 -0.002 0.000 0.268 59 D C 0.610 176.896 176.300 -0.023 0.000 1.176 59 D CA -0.284 53.727 54.000 0.019 0.000 1.080 59 D CB -0.121 40.635 40.800 -0.074 0.000 1.186 59 D HN 0.552 nan 8.370 nan 0.000 0.619 60 Y N -0.361 119.625 120.300 -0.524 0.000 2.293 60 Y HA -0.032 4.517 4.550 -0.002 0.000 0.291 60 Y C 2.560 178.156 175.900 -0.507 0.000 1.137 60 Y CA 0.072 57.765 58.100 -0.678 0.000 1.202 60 Y CB -0.414 37.363 38.460 -1.138 0.000 0.990 60 Y HN 0.529 nan 8.280 nan 0.000 0.537 61 G N 2.097 110.732 108.800 -0.276 0.000 2.843 61 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.232 61 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.232 61 G C -0.761 174.176 174.900 0.062 0.000 1.186 61 G CA 1.735 46.882 45.100 0.079 0.000 0.766 61 G HN 0.299 nan 8.290 nan 0.000 0.647 62 P HA -0.068 nan 4.420 nan 0.000 0.216 62 P C 2.092 179.402 177.300 0.017 0.000 1.153 62 P CA 2.323 65.443 63.100 0.034 0.000 0.858 62 P CB -0.263 31.454 31.700 0.029 0.000 0.789 63 A N -1.408 121.406 122.820 -0.010 0.000 2.119 63 A HA -0.025 4.294 4.320 -0.002 0.000 0.217 63 A C 1.850 179.419 177.584 -0.025 0.000 1.153 63 A CA 0.965 52.982 52.037 -0.034 0.000 0.692 63 A CB -1.189 17.768 19.000 -0.073 0.000 0.799 63 A HN 0.163 nan 8.150 nan 0.000 0.458 64 L N -1.187 120.042 121.223 0.010 0.000 2.667 64 L HA 0.113 4.452 4.340 -0.002 0.000 0.232 64 L C 1.626 178.614 176.870 0.197 0.000 1.138 64 L CA -0.026 54.865 54.840 0.086 0.000 0.921 64 L CB 0.003 42.105 42.059 0.072 0.000 1.180 64 L HN 0.260 nan 8.230 nan 0.000 0.487 65 K N 0.555 121.030 120.400 0.125 0.000 2.211 65 K HA -0.086 4.233 4.320 -0.002 0.000 0.204 65 K C 0.515 177.166 176.600 0.085 0.000 1.047 65 K CA 0.881 57.242 56.287 0.123 0.000 0.935 65 K CB -0.020 32.519 32.500 0.064 0.000 0.728 65 K HN 0.317 nan 8.250 nan 0.000 0.452 66 N N 0.440 119.164 118.700 0.040 0.000 2.535 66 N HA 0.008 4.747 4.740 -0.002 0.000 0.294 66 N C 0.735 176.197 175.510 -0.080 0.000 1.408 66 N CA -0.128 52.884 53.050 -0.064 0.000 0.927 66 N CB 0.254 38.701 38.487 -0.067 0.000 1.276 66 N HN 0.371 nan 8.380 nan 0.000 0.505 67 W N 1.332 122.577 121.300 -0.091 0.000 2.358 67 W HA -0.052 4.607 4.660 -0.002 0.000 0.303 67 W C 0.910 177.354 176.519 -0.124 0.000 1.208 67 W CA 0.490 57.758 57.345 -0.130 0.000 1.274 67 W CB -0.638 28.753 29.460 -0.115 0.000 1.138 67 W HN -0.017 nan 8.180 nan 0.000 0.515 68 K N 0.440 120.164 120.400 -1.127 0.000 2.160 68 K HA -0.209 4.110 4.320 -0.002 0.000 0.206 68 K C 2.452 178.798 176.600 -0.424 0.000 1.047 68 K CA 2.106 57.773 56.287 -1.034 0.000 0.930 68 K CB -0.283 31.562 32.500 -1.093 0.000 0.720 68 K HN 0.159 nan 8.250 nan 0.000 0.450 69 R N 0.279 120.595 120.500 -0.307 0.000 2.195 69 R HA -0.039 4.300 4.340 -0.002 0.000 0.197 69 R C 0.679 176.906 176.300 -0.121 0.000 0.990 69 R CA 0.857 56.851 56.100 -0.177 0.000 1.048 69 R CB 0.431 30.639 30.300 -0.153 0.000 0.997 69 R HN 0.039 nan 8.270 nan 0.000 0.502 70 D N 0.757 121.086 120.400 -0.119 0.000 2.346 70 D HA -0.052 4.587 4.640 -0.002 0.000 0.206 70 D C 1.703 177.908 176.300 -0.158 0.000 1.001 70 D CA 0.100 54.035 54.000 -0.108 0.000 0.871 70 D CB 0.119 40.863 40.800 -0.094 0.000 0.943 70 D HN 0.068 nan 8.370 nan 0.000 0.518 71 L N 1.243 122.363 121.223 -0.172 0.000 2.010 71 L HA -0.280 4.059 4.340 -0.002 0.000 0.219 71 L C 2.162 178.728 176.870 -0.507 0.000 1.077 71 L CA 1.710 56.321 54.840 -0.382 0.000 0.773 71 L CB -0.795 41.143 42.059 -0.201 0.000 0.892 71 L HN -0.080 nan 8.230 nan 0.000 0.436 72 S N -0.890 114.701 115.700 -0.181 0.000 2.374 72 S HA -0.254 4.215 4.470 -0.002 0.000 0.227 72 S C 1.836 176.423 174.600 -0.023 0.000 1.037 72 S CA 1.700 59.896 58.200 -0.006 0.000 1.024 72 S CB -0.339 62.921 63.200 0.101 0.000 0.861 72 S HN 0.465 nan 8.310 nan 0.000 0.456 73 K N 0.652 121.012 120.400 -0.068 0.000 2.057 73 K HA -0.054 4.265 4.320 -0.002 0.000 0.207 73 K C 2.130 178.682 176.600 -0.079 0.000 1.049 73 K CA 1.079 57.341 56.287 -0.042 0.000 0.931 73 K CB -0.368 32.099 32.500 -0.054 0.000 0.714 73 K HN 0.188 nan 8.250 nan 0.000 0.440 74 L N 0.719 121.820 121.223 -0.202 0.000 2.027 74 L HA -0.086 4.253 4.340 -0.002 0.000 0.206 74 L C 1.892 178.678 176.870 -0.140 0.000 1.074 74 L CA 1.581 56.285 54.840 -0.226 0.000 0.745 74 L CB -0.488 41.352 42.059 -0.365 0.000 0.898 74 L HN 0.126 nan 8.230 nan 0.000 0.433 75 F N -0.633 119.166 119.950 -0.251 0.000 2.126 75 F HA -0.267 4.259 4.527 -0.002 0.000 0.299 75 F C 2.318 177.974 175.800 -0.241 0.000 1.096 75 F CA 1.261 58.961 58.000 -0.499 0.000 1.255 75 F CB -0.769 37.536 39.000 -1.158 0.000 0.997 75 F HN 0.095 nan 8.300 nan 0.000 0.479 76 T N -1.095 113.589 114.554 0.218 0.000 2.746 76 T HA -0.237 4.112 4.350 -0.002 0.000 0.267 76 T C 2.130 176.985 174.700 0.259 0.000 1.039 76 T CA 1.627 63.998 62.100 0.452 0.000 1.142 76 T CB -0.456 68.600 68.868 0.314 0.000 0.866 76 T HN 0.236 nan 8.240 nan 0.000 0.444 77 S N 0.556 116.320 115.700 0.107 0.000 2.383 77 S HA 0.045 4.514 4.470 -0.002 0.000 0.227 77 S C 2.010 176.595 174.600 -0.026 0.000 1.026 77 S CA 0.544 58.763 58.200 0.030 0.000 0.981 77 S CB -0.476 62.711 63.200 -0.021 0.000 0.818 77 S HN 0.432 nan 8.310 nan 0.000 0.472 78 L N -0.547 120.617 121.223 -0.099 0.000 2.083 78 L HA -0.001 4.338 4.340 -0.002 0.000 0.209 78 L C 0.817 177.363 176.870 -0.540 0.000 1.083 78 L CA 1.520 56.129 54.840 -0.385 0.000 0.752 78 L CB -0.173 41.511 42.059 -0.624 0.000 0.899 78 L HN 0.432 nan 8.230 nan 0.000 0.433 79 F N -3.023 116.971 119.950 0.073 0.000 2.698 79 F HA 0.109 4.635 4.527 -0.001 0.000 0.304 79 F C 1.469 177.278 175.800 0.014 0.000 1.108 79 F CA -0.192 57.824 58.000 0.026 0.000 1.263 79 F CB 0.003 39.018 39.000 0.025 0.000 1.013 79 F HN -0.240 nan 8.300 nan 0.000 0.532 80 V N 1.672 121.674 119.914 0.146 0.000 2.295 80 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 80 V C 2.152 178.278 176.094 0.052 0.000 1.049 80 V CA 2.902 65.258 62.300 0.094 0.000 1.024 80 V CB -0.158 31.704 31.823 0.065 0.000 0.648 80 V HN 0.484 nan 8.190 nan 0.000 0.447 81 D N -1.412 119.008 120.400 0.034 0.000 2.240 81 D HA 0.044 4.683 4.640 -0.002 0.000 0.206 81 D C 0.660 176.970 176.300 0.018 0.000 0.963 81 D CA 0.756 54.767 54.000 0.020 0.000 0.863 81 D CB 0.648 41.454 40.800 0.010 0.000 0.973 81 D HN 0.414 nan 8.370 nan 0.000 0.501 82 V N -0.002 119.927 119.914 0.025 0.000 3.225 82 V HA 0.333 4.452 4.120 -0.002 0.000 0.293 82 V C -1.475 174.644 176.094 0.041 0.000 1.405 82 V CA -0.925 61.384 62.300 0.014 0.000 1.038 82 V CB 2.970 34.801 31.823 0.014 0.000 1.123 82 V HN 0.019 nan 8.190 nan 0.000 0.447 83 I N 3.798 124.336 120.570 -0.052 0.000 2.439 83 I HA 0.507 4.676 4.170 -0.002 0.000 0.283 83 I C -0.713 175.289 176.117 -0.191 0.000 1.023 83 I CA -0.310 60.927 61.300 -0.105 0.000 1.100 83 I CB 1.728 39.428 38.000 -0.501 0.000 1.238 83 I HN 0.877 nan 8.210 nan 0.000 0.445 84 N N 2.454 121.166 118.700 0.021 0.000 2.629 84 N HA 0.412 5.151 4.740 -0.002 0.000 0.279 84 N C 0.109 175.719 175.510 0.165 0.000 1.344 84 N CA -0.919 52.194 53.050 0.104 0.000 0.789 84 N CB 0.996 39.556 38.487 0.122 0.000 1.508 84 N HN 0.184 nan 8.380 nan 0.000 0.516 85 S N -0.941 114.899 115.700 0.234 0.000 2.356 85 S HA -0.042 4.427 4.470 -0.002 0.000 0.223 85 S C 1.848 176.631 174.600 0.305 0.000 1.032 85 S CA 1.420 59.814 58.200 0.324 0.000 1.005 85 S CB -1.087 62.333 63.200 0.367 0.000 0.867 85 S HN 0.775 nan 8.310 nan 0.000 0.449 86 G N 1.709 110.679 108.800 0.283 0.000 2.450 86 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.220 86 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.220 86 G C 1.473 176.559 174.900 0.309 0.000 1.130 86 G CA 0.503 45.804 45.100 0.335 0.000 0.760 86 G HN 0.428 nan 8.290 nan 0.000 0.557 87 R N -0.439 120.183 120.500 0.203 0.000 2.153 87 R HA 0.218 4.557 4.340 -0.002 0.000 0.218 87 R C 2.427 178.809 176.300 0.137 0.000 1.072 87 R CA 0.413 56.562 56.100 0.082 0.000 0.990 87 R CB -0.176 30.086 30.300 -0.064 0.000 0.889 87 R HN 0.389 nan 8.270 nan 0.000 0.452 88 I N 0.222 120.894 120.570 0.171 0.000 2.353 88 I HA -0.189 3.980 4.170 -0.002 0.000 0.248 88 I C 2.054 178.203 176.117 0.054 0.000 1.119 88 I CA 0.840 62.128 61.300 -0.021 0.000 1.417 88 I CB -0.027 37.659 38.000 -0.522 0.000 1.078 88 I HN -0.079 nan 8.210 nan 0.000 0.421 89 V N 0.989 120.974 119.914 0.119 0.000 2.427 89 V HA -0.170 3.949 4.120 -0.002 0.000 0.248 89 V C 2.571 178.534 176.094 -0.218 0.000 1.051 89 V CA 2.056 64.455 62.300 0.165 0.000 1.048 89 V CB -1.291 30.698 31.823 0.277 0.000 0.666 89 V HN 0.558 nan 8.190 nan 0.000 0.456 90 G N -0.704 107.803 108.800 -0.488 0.000 2.408 90 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.217 90 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.217 90 G C 1.527 176.226 174.900 -0.334 0.000 1.150 90 G CA 0.883 45.440 45.100 -0.906 0.000 0.776 90 G HN 0.496 nan 8.290 nan 0.000 0.542 91 F N 0.985 120.770 119.950 -0.276 0.000 2.069 91 F HA -0.038 4.488 4.527 -0.002 0.000 0.298 91 F C 2.217 177.835 175.800 -0.304 0.000 1.113 91 F CA 1.465 59.292 58.000 -0.288 0.000 1.214 91 F CB -0.301 38.517 39.000 -0.303 0.000 0.978 91 F HN 0.110 nan 8.300 nan 0.000 0.474 92 F N 0.713 120.568 119.950 -0.158 0.000 2.186 92 F HA -0.106 4.420 4.527 -0.002 0.000 0.299 92 F C 2.351 178.098 175.800 -0.087 0.000 1.090 92 F CA 1.775 59.620 58.000 -0.258 0.000 1.307 92 F CB -0.998 37.827 39.000 -0.291 0.000 1.019 92 F HN 0.047 nan 8.300 nan 0.000 0.489 93 D N -0.088 120.359 120.400 0.080 0.000 2.178 93 D HA -0.131 4.508 4.640 -0.002 0.000 0.201 93 D C 2.178 178.608 176.300 0.216 0.000 0.980 93 D CA 0.855 54.946 54.000 0.152 0.000 0.842 93 D CB -0.023 40.788 40.800 0.017 0.000 0.948 93 D HN 0.070 nan 8.370 nan 0.000 0.472 94 V N -0.146 119.796 119.914 0.048 0.000 2.427 94 V HA -0.049 4.070 4.120 -0.002 0.000 0.248 94 V C 2.440 178.577 176.094 0.072 0.000 1.051 94 V CA 1.731 64.055 62.300 0.039 0.000 1.048 94 V CB -0.654 31.090 31.823 -0.131 0.000 0.666 94 V HN 0.360 nan 8.190 nan 0.000 0.456 95 G N -0.407 108.406 108.800 0.021 0.000 2.408 95 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.217 95 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.217 95 G C 1.704 176.680 174.900 0.128 0.000 1.150 95 G CA 0.815 45.937 45.100 0.038 0.000 0.776 95 G HN 0.438 nan 8.290 nan 0.000 0.542 96 R N -1.003 119.655 120.500 0.264 0.000 2.075 96 R HA -0.101 4.238 4.340 -0.002 0.000 0.232 96 R C 2.212 178.553 176.300 0.068 0.000 1.126 96 R CA 1.251 57.460 56.100 0.182 0.000 0.963 96 R CB -0.539 29.931 30.300 0.285 0.000 0.858 96 R HN 0.403 nan 8.270 nan 0.000 0.435 97 Y N 0.789 121.110 120.300 0.034 0.000 2.128 97 Y HA -0.271 4.278 4.550 -0.002 0.000 0.284 97 Y C 2.022 177.853 175.900 -0.115 0.000 1.154 97 Y CA 2.018 60.108 58.100 -0.017 0.000 1.149 97 Y CB -0.307 38.219 38.460 0.109 0.000 0.976 97 Y HN -0.124 nan 8.280 nan 0.000 0.505 98 V N -1.022 118.850 119.914 -0.069 0.000 2.332 98 V HA -0.402 3.717 4.120 -0.002 0.000 0.248 98 V C 2.542 178.400 176.094 -0.393 0.000 1.055 98 V CA 1.925 64.004 62.300 -0.369 0.000 1.038 98 V CB -1.127 30.286 31.823 -0.684 0.000 0.651 98 V HN 0.639 nan 8.190 nan 0.000 0.450 99 C N -0.082 119.057 119.300 -0.268 0.000 2.440 99 C HA -0.096 4.363 4.460 -0.002 0.000 0.278 99 C C 2.595 177.493 174.990 -0.153 0.000 1.295 99 C CA 0.936 59.848 59.018 -0.176 0.000 1.738 99 C CB -0.961 26.740 27.740 -0.065 0.000 1.987 99 C HN 0.655 nan 8.230 nan 0.000 0.492 100 E N 0.193 120.271 120.200 -0.204 0.000 2.216 100 E HA -0.049 4.300 4.350 -0.002 0.000 0.192 100 E C 1.813 178.241 176.600 -0.286 0.000 0.973 100 E CA 0.574 56.852 56.400 -0.203 0.000 0.851 100 E CB -0.053 29.540 29.700 -0.178 0.000 0.804 100 E HN 0.624 nan 8.360 nan 0.000 0.477 101 E N 0.313 120.219 120.200 -0.490 0.000 2.389 101 E HA 0.043 4.392 4.350 -0.002 0.000 0.199 101 E C 1.915 178.288 176.600 -0.378 0.000 0.978 101 E CA 0.374 56.429 56.400 -0.575 0.000 0.912 101 E CB 0.889 29.816 29.700 -1.288 0.000 0.907 101 E HN 0.076 nan 8.360 nan 0.000 0.494 102 V N 0.940 120.655 119.914 -0.331 0.000 2.743 102 V HA 0.124 4.243 4.120 -0.002 0.000 0.237 102 V C 1.248 177.266 176.094 -0.126 0.000 1.113 102 V CA 0.420 62.616 62.300 -0.173 0.000 1.141 102 V CB 0.182 31.893 31.823 -0.187 0.000 0.873 102 V HN 0.034 nan 8.190 nan 0.000 0.486 103 L N -0.191 120.917 121.223 -0.191 0.000 2.421 103 L HA 0.356 4.695 4.340 -0.002 0.000 0.263 103 L C -0.241 176.594 176.870 -0.058 0.000 1.122 103 L CA -0.507 54.251 54.840 -0.136 0.000 0.804 103 L CB 0.993 42.856 42.059 -0.326 0.000 1.150 103 L HN 0.224 nan 8.230 nan 0.000 0.457 104 C N 1.261 120.568 119.300 0.012 0.000 2.520 104 C HA 0.411 4.870 4.460 -0.002 0.000 0.376 104 C C -1.634 173.394 174.990 0.064 0.000 1.268 104 C CA -0.701 58.332 59.018 0.025 0.000 2.414 104 C CB 0.253 28.010 27.740 0.028 0.000 2.521 104 C HN 0.561 nan 8.230 nan 0.000 0.618 105 P HA 0.469 nan 4.420 nan 0.000 0.285 105 P C 0.399 177.700 177.300 0.002 0.000 1.269 105 P CA 0.596 63.704 63.100 0.014 0.000 0.844 105 P CB 1.322 33.016 31.700 -0.010 0.000 1.094 106 G N 0.560 109.351 108.800 -0.014 0.000 2.397 106 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.211 106 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.211 106 G C 0.036 174.924 174.900 -0.020 0.000 1.077 106 G CA 0.109 45.199 45.100 -0.016 0.000 0.649 106 G HN 0.705 nan 8.290 nan 0.000 0.511 107 S N -0.013 115.667 115.700 -0.033 0.000 2.566 107 S HA 0.593 5.062 4.470 -0.002 0.000 0.298 107 S C -1.028 173.488 174.600 -0.140 0.000 1.083 107 S CA -0.451 57.734 58.200 -0.026 0.000 0.978 107 S CB 1.923 65.129 63.200 0.009 0.000 1.073 107 S HN 0.528 nan 8.310 nan 0.000 0.491 108 W N 5.311 126.462 121.300 -0.248 0.000 2.292 108 W HA 0.272 4.931 4.660 -0.002 0.000 0.352 108 W C 0.190 176.679 176.519 -0.051 0.000 0.962 108 W CA -0.542 56.622 57.345 -0.302 0.000 1.496 108 W CB 0.340 29.698 29.460 -0.170 0.000 1.381 108 W HN 0.833 nan 8.180 nan 0.000 0.363 109 T N 0.263 114.706 114.554 -0.186 0.000 2.814 109 T HA 0.178 4.527 4.350 -0.002 0.000 0.284 109 T C 1.007 175.606 174.700 -0.168 0.000 0.998 109 T CA -0.102 61.967 62.100 -0.053 0.000 0.935 109 T CB 1.343 70.255 68.868 0.073 0.000 1.167 109 T HN 0.486 nan 8.240 nan 0.000 0.545 110 E N -0.033 120.131 120.200 -0.061 0.000 2.268 110 E HA -0.109 4.240 4.350 -0.002 0.000 0.195 110 E C 1.427 177.987 176.600 -0.067 0.000 0.995 110 E CA 0.882 57.253 56.400 -0.049 0.000 0.836 110 E CB -0.058 29.637 29.700 -0.009 0.000 0.763 110 E HN 0.583 nan 8.360 nan 0.000 0.491 111 D N -0.149 120.214 120.400 -0.062 0.000 2.183 111 D HA -0.094 4.545 4.640 -0.002 0.000 0.203 111 D C 1.574 177.820 176.300 -0.091 0.000 0.969 111 D CA 0.995 54.995 54.000 0.001 0.000 0.842 111 D CB -0.154 40.677 40.800 0.052 0.000 0.957 111 D HN 0.286 nan 8.370 nan 0.000 0.484 112 H N 0.495 119.324 119.070 -0.402 0.000 2.423 112 H HA 0.041 4.596 4.556 -0.002 0.000 0.297 112 H C 1.819 176.707 175.328 -0.733 0.000 1.075 112 H CA 1.069 56.625 56.048 -0.820 0.000 1.342 112 H CB 0.191 28.936 29.762 -1.695 0.000 1.395 112 H HN 0.227 nan 8.280 nan 0.000 0.530 113 E N 0.245 120.213 120.200 -0.387 0.000 2.107 113 E HA -0.104 4.245 4.350 -0.002 0.000 0.191 113 E C 1.907 178.568 176.600 0.101 0.000 0.982 113 E CA 0.655 57.074 56.400 0.032 0.000 0.809 113 E CB 0.073 29.840 29.700 0.111 0.000 0.756 113 E HN 0.427 nan 8.360 nan 0.000 0.459 114 L N 0.808 122.074 121.223 0.072 0.000 2.005 114 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 114 L C 2.608 179.599 176.870 0.201 0.000 1.072 114 L CA 0.839 55.753 54.840 0.123 0.000 0.744 114 L CB -0.510 41.597 42.059 0.080 0.000 0.895 114 L HN 0.222 nan 8.230 nan 0.000 0.433 115 L N 0.342 121.717 121.223 0.253 0.000 1.971 115 L HA -0.316 4.023 4.340 -0.002 0.000 0.215 115 L C 2.642 179.625 176.870 0.189 0.000 1.072 115 L CA 1.960 56.938 54.840 0.230 0.000 0.758 115 L CB -0.568 41.490 42.059 -0.002 0.000 0.889 115 L HN 0.513 nan 8.230 nan 0.000 0.433 116 N N -0.065 118.754 118.700 0.198 0.000 2.061 116 N HA -0.260 4.479 4.740 -0.002 0.000 0.193 116 N C 1.350 176.948 175.510 0.148 0.000 1.030 116 N CA 2.378 55.583 53.050 0.259 0.000 0.856 116 N CB -0.115 38.655 38.487 0.473 0.000 1.023 116 N HN 0.395 nan 8.380 nan 0.000 0.424 117 D N 0.088 120.547 120.400 0.098 0.000 2.097 117 D HA -0.106 4.533 4.640 -0.002 0.000 0.195 117 D C 2.154 178.388 176.300 -0.111 0.000 0.989 117 D CA 0.929 54.865 54.000 -0.107 0.000 0.827 117 D CB -0.478 40.321 40.800 -0.003 0.000 0.966 117 D HN 0.318 nan 8.370 nan 0.000 0.456 118 C N 0.227 119.618 119.300 0.151 0.000 2.393 118 C HA -0.178 4.281 4.460 -0.002 0.000 0.276 118 C C 2.616 177.833 174.990 0.379 0.000 1.215 118 C CA 0.863 60.067 59.018 0.310 0.000 1.743 118 C CB -1.019 26.923 27.740 0.337 0.000 2.044 118 C HN 0.331 nan 8.230 nan 0.000 0.464 119 M N -0.089 119.689 119.600 0.295 0.000 2.117 119 M HA -0.129 4.350 4.480 -0.002 0.000 0.262 119 M C 2.160 178.672 176.300 0.353 0.000 1.065 119 M CA 2.324 57.785 55.300 0.269 0.000 1.114 119 M CB -0.911 31.684 32.600 -0.009 0.000 1.361 119 M HN 0.491 nan 8.290 nan 0.000 0.408 120 T N -0.858 113.810 114.554 0.189 0.000 2.708 120 T HA -0.162 4.187 4.350 -0.002 0.000 0.266 120 T C 1.657 176.492 174.700 0.224 0.000 1.037 120 T CA 1.310 63.502 62.100 0.154 0.000 1.146 120 T CB -0.534 68.352 68.868 0.030 0.000 0.865 120 T HN 0.348 nan 8.240 nan 0.000 0.435 121 H N 0.071 119.284 119.070 0.238 0.000 2.290 121 H HA -0.012 4.543 4.556 -0.002 0.000 0.298 121 H C 2.082 177.499 175.328 0.148 0.000 1.087 121 H CA 1.160 57.316 56.048 0.180 0.000 1.291 121 H CB -0.991 28.880 29.762 0.181 0.000 1.369 121 H HN 0.348 nan 8.280 nan 0.000 0.492 122 F N 0.452 120.543 119.950 0.234 0.000 2.126 122 F HA -0.216 4.310 4.527 -0.002 0.000 0.299 122 F C 2.551 178.254 175.800 -0.161 0.000 1.096 122 F CA 1.094 59.133 58.000 0.066 0.000 1.255 122 F CB -0.550 38.535 39.000 0.141 0.000 0.997 122 F HN 0.031 nan 8.300 nan 0.000 0.479 123 F N 0.608 120.497 119.950 -0.102 0.000 2.069 123 F HA -0.237 4.289 4.527 -0.002 0.000 0.298 123 F C 2.134 177.731 175.800 -0.338 0.000 1.113 123 F CA 2.060 59.835 58.000 -0.376 0.000 1.214 123 F CB -0.437 38.437 39.000 -0.210 0.000 0.978 123 F HN -0.082 nan 8.300 nan 0.000 0.474 124 I N 0.106 120.749 120.570 0.121 0.000 2.233 124 I HA -0.246 3.923 4.170 -0.002 0.000 0.243 124 I C 2.118 178.158 176.117 -0.128 0.000 1.093 124 I CA 1.546 62.871 61.300 0.041 0.000 1.380 124 I CB -0.646 37.454 38.000 0.167 0.000 1.067 124 I HN 0.173 nan 8.210 nan 0.000 0.413 125 E N 0.744 120.859 120.200 -0.142 0.000 2.265 125 E HA -0.157 4.192 4.350 -0.002 0.000 0.196 125 E C 1.106 177.506 176.600 -0.334 0.000 0.996 125 E CA 0.707 56.989 56.400 -0.197 0.000 0.832 125 E CB -0.117 29.481 29.700 -0.170 0.000 0.756 125 E HN 0.477 nan 8.360 nan 0.000 0.491 126 N N 0.974 119.364 118.700 -0.517 0.000 2.230 126 N HA 0.023 4.762 4.740 -0.002 0.000 0.202 126 N C -0.524 174.656 175.510 -0.549 0.000 1.119 126 N CA 0.032 52.711 53.050 -0.618 0.000 0.851 126 N CB 0.452 38.345 38.487 -0.989 0.000 0.990 126 N HN 0.107 nan 8.380 nan 0.000 0.497 127 N N 1.112 119.537 118.700 -0.459 0.000 2.716 127 N HA -0.196 4.543 4.740 -0.002 0.000 0.250 127 N C 0.870 176.050 175.510 -0.551 0.000 1.033 127 N CA 0.287 53.098 53.050 -0.399 0.000 0.727 127 N CB -1.519 36.825 38.487 -0.238 0.000 0.950 127 N HN 0.411 nan 8.380 nan 0.000 0.541 128 L N -0.208 120.428 121.223 -0.977 0.000 2.353 128 L HA -0.130 4.209 4.340 -0.002 0.000 0.220 128 L C 2.652 178.944 176.870 -0.964 0.000 1.133 128 L CA 1.026 55.148 54.840 -1.198 0.000 0.798 128 L CB -0.409 40.491 42.059 -1.932 0.000 0.922 128 L HN 0.399 nan 8.230 nan 0.000 0.445 129 M N -1.228 117.817 119.600 -0.924 0.000 2.229 129 M HA -0.175 4.304 4.480 -0.002 0.000 0.264 129 M C 1.426 177.596 176.300 -0.216 0.000 1.063 129 M CA 1.813 56.744 55.300 -0.615 0.000 1.114 129 M CB -1.736 30.422 32.600 -0.737 0.000 1.387 129 M HN 0.275 nan 8.290 nan 0.000 0.420 130 N N 0.235 118.809 118.700 -0.210 0.000 2.192 130 N HA -0.182 4.557 4.740 -0.002 0.000 0.188 130 N C 0.445 175.793 175.510 -0.270 0.000 1.013 130 N CA 1.487 54.416 53.050 -0.200 0.000 0.863 130 N CB -0.334 38.005 38.487 -0.248 0.000 0.990 130 N HN 0.652 nan 8.380 nan 0.000 0.430 131 H N -1.641 117.368 119.070 -0.101 0.000 2.505 131 H HA 0.254 4.809 4.556 -0.002 0.000 0.286 131 H C -0.962 174.463 175.328 0.162 0.000 1.072 131 H CA -0.153 55.891 56.048 -0.005 0.000 1.141 131 H CB 0.114 29.840 29.762 -0.060 0.000 1.550 131 H HN 0.128 nan 8.280 nan 0.000 0.547 132 F N 2.310 122.263 119.950 0.005 0.000 2.550 132 F HA 0.343 4.869 4.527 -0.002 0.000 0.348 132 F C -2.623 173.261 175.800 0.139 0.000 1.219 132 F CA -2.527 55.521 58.000 0.080 0.000 1.203 132 F CB 1.425 40.467 39.000 0.071 0.000 1.436 132 F HN -0.052 nan 8.300 nan 0.000 0.541 133 P HA 0.116 nan 4.420 nan 0.000 0.266 133 P C -0.093 177.162 177.300 -0.076 0.000 1.586 133 P CA -0.283 62.835 63.100 0.030 0.000 1.088 133 P CB 0.594 32.317 31.700 0.038 0.000 1.584 134 L N 2.264 123.421 121.223 -0.110 0.000 2.777 134 L HA 0.222 4.561 4.340 -0.002 0.000 0.244 134 L C 0.888 177.713 176.870 -0.075 0.000 1.235 134 L CA 0.642 55.385 54.840 -0.163 0.000 1.062 134 L CB -1.682 40.269 42.059 -0.180 0.000 1.340 134 L HN 0.334 nan 8.230 nan 0.000 0.439 135 E N 0.000 120.174 120.200 -0.043 0.000 2.725 135 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 135 E CA 0.000 56.382 56.400 -0.029 0.000 0.976 135 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440