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 2uvp_1_C DATA FIRST_RESID -5 DATA SEQUENCE GVSIRSMKNF YDWIKEFVRD QGEFIAQQSG WLELERSSYA KLIAQTISHV DATA SEQUENCE LNGGSLLVSA DSSRHWFLNY ILSNLNPKDL KERPLLSVID FNASSFYPKN DATA SEQUENCE DANLSLATIE MTYQNPMFWH VGKIENEGLK TILLSKIPSF LWLFEELKED DATA SEQUENCE CLLLKEHDSL LDYKLLQLFK LFENALFSVL YNKVTL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 -5 G C 0.000 174.900 174.900 0.000 0.000 0.946 -5 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 -4 V N -0.119 119.795 119.914 -0.000 0.000 2.446 -4 V HA 0.277 4.396 4.120 -0.002 0.000 0.244 -4 V C 1.107 177.201 176.094 0.001 0.000 1.039 -4 V CA 1.826 64.126 62.300 0.000 0.000 1.045 -4 V CB -0.533 31.290 31.823 -0.001 0.000 0.681 -4 V HN 1.480 nan 8.190 nan 0.000 0.459 -3 S N -0.122 115.578 115.700 0.000 0.000 2.738 -3 S HA -0.068 4.401 4.470 -0.002 0.000 0.857 -3 S C -0.544 174.056 174.600 -0.000 0.000 0.820 -3 S CA -0.777 57.423 58.200 0.001 0.000 1.544 -3 S CB -0.379 62.822 63.200 0.002 0.000 1.111 -3 S HN 0.243 nan 8.310 nan 0.000 0.235 -2 I N 3.349 123.918 120.570 -0.002 0.000 2.775 -2 I HA 0.058 4.226 4.170 -0.002 0.000 0.290 -2 I C 1.516 177.632 176.117 -0.002 0.000 1.203 -2 I CA 0.483 61.781 61.300 -0.003 0.000 1.433 -2 I CB -0.057 37.940 38.000 -0.005 0.000 1.354 -2 I HN 0.701 nan 8.210 nan 0.000 0.579 -1 R N 5.140 125.638 120.500 -0.002 0.000 2.537 -1 R HA 0.001 4.340 4.340 -0.002 0.000 0.281 -1 R C 0.780 177.079 176.300 -0.001 0.000 0.988 -1 R CA 0.134 56.235 56.100 0.000 0.000 1.077 -1 R CB 0.649 30.948 30.300 -0.001 0.000 0.932 -1 R HN 0.900 nan 8.270 nan 0.000 0.409 0 S N 4.651 120.353 115.700 0.004 0.000 2.136 0 S HA 0.299 4.768 4.470 -0.002 0.000 0.205 0 S C 0.189 174.788 174.600 -0.001 0.000 1.346 0 S CA -0.073 58.130 58.200 0.003 0.000 1.084 0 S CB 0.091 63.297 63.200 0.011 0.000 0.767 0 S HN 0.701 nan 8.310 nan 0.000 0.423 1 M N -2.013 117.589 119.600 0.004 0.000 2.471 1 M HA 0.602 5.081 4.480 -0.002 0.000 0.284 1 M C -1.242 175.067 176.300 0.016 0.000 1.203 1 M CA -0.608 54.690 55.300 -0.004 0.000 0.915 1 M CB 1.724 34.308 32.600 -0.027 0.000 1.734 1 M HN 0.436 nan 8.290 nan 0.000 0.485 2 K N 1.195 121.607 120.400 0.020 0.000 2.098 2 K HA 0.401 4.720 4.320 -0.002 0.000 0.258 2 K C -0.629 176.018 176.600 0.078 0.000 0.973 2 K CA -0.674 55.655 56.287 0.069 0.000 0.898 2 K CB 1.054 33.632 32.500 0.130 0.000 1.057 2 K HN 0.913 nan 8.250 nan 0.000 0.447 3 N N 2.840 121.612 118.700 0.120 0.000 2.513 3 N HA -0.075 4.664 4.740 -0.002 0.000 0.268 3 N C 0.905 176.545 175.510 0.217 0.000 1.180 3 N CA 0.112 53.261 53.050 0.165 0.000 0.948 3 N CB 0.441 39.038 38.487 0.184 0.000 1.083 3 N HN 0.538 nan 8.380 nan 0.000 0.455 4 F N 5.003 124.980 119.950 0.045 0.000 2.063 4 F HA -0.265 4.261 4.527 -0.001 0.000 0.298 4 F C 1.098 176.917 175.800 0.031 0.000 1.109 4 F CA 1.682 59.665 58.000 -0.028 0.000 1.212 4 F CB -0.344 38.495 39.000 -0.270 0.000 0.973 4 F HN 0.623 nan 8.300 nan 0.000 0.480 5 Y N 0.389 120.817 120.300 0.213 0.000 2.314 5 Y HA -0.166 4.383 4.550 -0.002 0.000 0.293 5 Y C 2.358 178.263 175.900 0.007 0.000 1.129 5 Y CA 1.248 59.393 58.100 0.075 0.000 1.201 5 Y CB -0.767 37.792 38.460 0.166 0.000 0.999 5 Y HN 0.091 nan 8.280 nan 0.000 0.541 6 D N -0.914 119.599 120.400 0.188 0.000 2.084 6 D HA -0.210 4.429 4.640 -0.002 0.000 0.196 6 D C 1.844 178.183 176.300 0.065 0.000 0.985 6 D CA 1.208 55.276 54.000 0.114 0.000 0.826 6 D CB -0.911 39.966 40.800 0.127 0.000 0.978 6 D HN 0.462 nan 8.370 nan 0.000 0.456 7 W N 1.873 123.117 121.300 -0.093 0.000 2.335 7 W HA -0.159 4.500 4.660 -0.002 0.000 0.311 7 W C 2.155 178.584 176.519 -0.150 0.000 1.213 7 W CA 1.224 58.501 57.345 -0.114 0.000 1.274 7 W CB -0.563 28.811 29.460 -0.144 0.000 1.148 7 W HN -0.045 nan 8.180 nan 0.000 0.498 8 I N 1.050 121.347 120.570 -0.455 0.000 2.394 8 I HA -0.304 3.865 4.170 -0.002 0.000 0.251 8 I C 2.269 178.106 176.117 -0.467 0.000 1.136 8 I CA 1.678 62.493 61.300 -0.808 0.000 1.425 8 I CB -0.323 37.264 38.000 -0.689 0.000 1.079 8 I HN -0.011 nan 8.210 nan 0.000 0.425 9 K N 0.388 120.634 120.400 -0.258 0.000 2.057 9 K HA -0.194 4.125 4.320 -0.002 0.000 0.207 9 K C 1.958 178.458 176.600 -0.168 0.000 1.049 9 K CA 1.622 57.821 56.287 -0.147 0.000 0.931 9 K CB -0.152 32.312 32.500 -0.061 0.000 0.714 9 K HN 0.437 nan 8.250 nan 0.000 0.440 10 E N 0.148 120.226 120.200 -0.203 0.000 2.047 10 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 10 E C 1.869 178.316 176.600 -0.255 0.000 0.987 10 E CA 1.038 57.325 56.400 -0.188 0.000 0.799 10 E CB -0.151 29.458 29.700 -0.151 0.000 0.752 10 E HN 0.222 nan 8.360 nan 0.000 0.449 11 F N 1.233 120.820 119.950 -0.605 0.000 2.102 11 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 11 F C 2.203 177.779 175.800 -0.373 0.000 1.105 11 F CA 1.103 58.734 58.000 -0.615 0.000 1.239 11 F CB -0.159 38.130 39.000 -1.185 0.000 0.991 11 F HN -0.202 nan 8.300 nan 0.000 0.474 12 V N 1.117 120.972 119.914 -0.099 0.000 2.287 12 V HA -0.341 3.778 4.120 -0.002 0.000 0.248 12 V C 2.574 178.591 176.094 -0.128 0.000 1.053 12 V CA 2.392 64.653 62.300 -0.065 0.000 1.027 12 V CB -0.787 31.008 31.823 -0.046 0.000 0.646 12 V HN 0.360 nan 8.190 nan 0.000 0.447 13 R N 0.011 120.429 120.500 -0.136 0.000 2.070 13 R HA -0.198 4.141 4.340 -0.002 0.000 0.233 13 R C 2.059 178.277 176.300 -0.135 0.000 1.137 13 R CA 2.254 58.287 56.100 -0.112 0.000 0.945 13 R CB -0.428 29.816 30.300 -0.094 0.000 0.845 13 R HN 0.490 nan 8.270 nan 0.000 0.430 14 D N 0.198 120.477 120.400 -0.201 0.000 2.117 14 D HA -0.207 4.432 4.640 -0.002 0.000 0.197 14 D C 1.830 177.997 176.300 -0.222 0.000 0.987 14 D CA 1.071 54.943 54.000 -0.214 0.000 0.829 14 D CB -0.276 40.349 40.800 -0.291 0.000 0.961 14 D HN 0.411 nan 8.370 nan 0.000 0.460 15 Q N 0.276 119.866 119.800 -0.349 0.000 2.030 15 Q HA -0.133 4.206 4.340 -0.002 0.000 0.204 15 Q C 2.148 178.093 176.000 -0.090 0.000 0.986 15 Q CA 1.941 57.587 55.803 -0.262 0.000 0.843 15 Q CB -0.370 28.188 28.738 -0.299 0.000 0.904 15 Q HN 0.300 nan 8.270 nan 0.000 0.420 16 G N 0.078 108.825 108.800 -0.089 0.000 2.408 16 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 16 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 16 G C 1.037 175.903 174.900 -0.057 0.000 1.150 16 G CA 0.761 45.820 45.100 -0.069 0.000 0.776 16 G HN 0.443 nan 8.290 nan 0.000 0.542 17 E N -0.651 119.525 120.200 -0.040 0.000 2.152 17 E HA -0.007 4.342 4.350 -0.002 0.000 0.192 17 E C 1.949 178.564 176.600 0.024 0.000 0.983 17 E CA 0.251 56.641 56.400 -0.017 0.000 0.818 17 E CB -0.168 29.521 29.700 -0.018 0.000 0.758 17 E HN 0.522 nan 8.360 nan 0.000 0.467 18 F N 1.170 121.049 119.950 -0.118 0.000 2.146 18 F HA -0.158 4.367 4.527 -0.002 0.000 0.298 18 F C 2.009 177.748 175.800 -0.101 0.000 1.096 18 F CA 0.989 58.927 58.000 -0.104 0.000 1.275 18 F CB 0.072 39.001 39.000 -0.118 0.000 1.008 18 F HN -0.090 nan 8.300 nan 0.000 0.480 19 I N 0.476 120.952 120.570 -0.157 0.000 2.151 19 I HA -0.400 3.769 4.170 -0.002 0.000 0.243 19 I C 2.701 178.683 176.117 -0.225 0.000 1.080 19 I CA 1.427 62.563 61.300 -0.273 0.000 1.339 19 I CB -0.846 36.986 38.000 -0.281 0.000 1.039 19 I HN 0.258 nan 8.210 nan 0.000 0.409 20 A N -0.036 122.696 122.820 -0.147 0.000 1.902 20 A HA -0.266 4.053 4.320 -0.002 0.000 0.217 20 A C 2.234 179.749 177.584 -0.116 0.000 1.181 20 A CA 1.619 53.594 52.037 -0.104 0.000 0.623 20 A CB -0.665 18.296 19.000 -0.065 0.000 0.818 20 A HN 0.498 nan 8.150 nan 0.000 0.443 21 Q N -1.005 118.706 119.800 -0.148 0.000 2.181 21 Q HA -0.161 4.178 4.340 -0.002 0.000 0.205 21 Q C 1.480 177.370 176.000 -0.183 0.000 0.980 21 Q CA 1.324 57.043 55.803 -0.140 0.000 0.862 21 Q CB -0.047 28.621 28.738 -0.118 0.000 0.905 21 Q HN 0.589 nan 8.270 nan 0.000 0.429 22 Q N -0.798 118.824 119.800 -0.297 0.000 2.282 22 Q HA 0.067 4.406 4.340 -0.002 0.000 0.206 22 Q C 1.784 177.784 176.000 0.000 0.000 0.878 22 Q CA 0.484 56.147 55.803 -0.234 0.000 0.944 22 Q CB 0.779 29.207 28.738 -0.517 0.000 1.100 22 Q HN 0.359 nan 8.270 nan 0.000 0.509 23 S N -0.787 114.902 115.700 -0.017 0.000 2.474 23 S HA -0.043 4.426 4.470 -0.002 0.000 0.235 23 S C 1.617 176.257 174.600 0.067 0.000 0.997 23 S CA 1.019 59.255 58.200 0.061 0.000 0.949 23 S CB -0.204 62.987 63.200 -0.015 0.000 0.766 23 S HN 0.333 nan 8.310 nan 0.000 0.517 24 G N 1.096 109.915 108.800 0.032 0.000 3.284 24 G HA2 0.159 4.118 3.960 -0.002 0.000 0.236 24 G HA3 0.159 4.118 3.960 -0.002 0.000 0.236 24 G C 0.990 175.848 174.900 -0.069 0.000 1.158 24 G CA -0.030 45.043 45.100 -0.045 0.000 0.774 24 G HN 0.696 nan 8.290 nan 0.000 0.545 25 W N 0.103 121.357 121.300 -0.078 0.000 2.321 25 W HA -0.086 4.573 4.660 -0.002 0.000 0.306 25 W C 1.281 177.755 176.519 -0.074 0.000 1.217 25 W CA 0.252 57.553 57.345 -0.074 0.000 1.257 25 W CB -1.034 28.375 29.460 -0.085 0.000 1.145 25 W HN 0.193 nan 8.180 nan 0.000 0.509 26 L N 1.202 121.646 121.223 -1.299 0.000 2.109 26 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 26 L C 2.920 179.480 176.870 -0.516 0.000 1.086 26 L CA 2.103 56.182 54.840 -1.268 0.000 0.760 26 L CB -0.553 40.586 42.059 -1.532 0.000 0.910 26 L HN 0.055 nan 8.230 nan 0.000 0.437 27 E N -0.157 119.835 120.200 -0.346 0.000 2.160 27 E HA -0.270 4.079 4.350 -0.002 0.000 0.195 27 E C 1.977 178.536 176.600 -0.068 0.000 0.991 27 E CA 1.111 57.424 56.400 -0.144 0.000 0.810 27 E CB 0.120 29.752 29.700 -0.114 0.000 0.742 27 E HN 0.288 nan 8.360 nan 0.000 0.466 28 L N 1.041 122.225 121.223 -0.066 0.000 2.395 28 L HA 0.056 4.395 4.340 -0.002 0.000 0.218 28 L C 1.014 177.901 176.870 0.028 0.000 1.130 28 L CA 1.332 56.171 54.840 -0.002 0.000 0.826 28 L CB -1.140 40.934 42.059 0.025 0.000 0.941 28 L HN 0.148 nan 8.230 nan 0.000 0.451 29 E N 0.156 120.366 120.200 0.018 0.000 2.384 29 E HA 0.063 4.412 4.350 -0.002 0.000 0.266 29 E C 0.327 177.010 176.600 0.138 0.000 1.012 29 E CA -0.309 56.141 56.400 0.083 0.000 0.901 29 E CB -0.305 29.408 29.700 0.022 0.000 0.967 29 E HN 0.258 nan 8.360 nan 0.000 0.435 30 R N 2.461 123.029 120.500 0.113 0.000 3.657 30 R HA 0.363 4.702 4.340 -0.002 0.000 0.220 30 R C 0.310 176.642 176.300 0.054 0.000 1.548 30 R CA 0.835 56.978 56.100 0.072 0.000 1.465 30 R CB -0.776 29.551 30.300 0.045 0.000 1.330 30 R HN 0.844 nan 8.270 nan 0.000 0.707 31 S N -0.178 115.542 115.700 0.033 0.000 3.486 31 S HA -0.317 4.152 4.470 -0.002 0.000 0.632 31 S C 0.848 175.369 174.600 -0.132 0.000 2.553 31 S CA 0.803 58.914 58.200 -0.148 0.000 2.974 31 S CB -0.975 62.154 63.200 -0.118 0.000 0.320 31 S HN 0.746 nan 8.310 nan 0.000 1.613 32 S N -1.340 114.267 115.700 -0.156 0.000 1.619 32 S HA -0.362 4.107 4.470 -0.002 0.000 0.235 32 S C 0.916 175.475 174.600 -0.068 0.000 0.805 32 S CA 2.916 61.076 58.200 -0.067 0.000 1.403 32 S CB -1.922 61.293 63.200 0.024 0.000 1.782 32 S HN 1.525 nan 8.310 nan 0.000 0.524 33 Y N 1.664 121.958 120.300 -0.010 0.000 2.274 33 Y HA 0.369 4.918 4.550 -0.002 0.000 0.290 33 Y C 2.321 178.231 175.900 0.017 0.000 1.145 33 Y CA 1.070 59.168 58.100 -0.004 0.000 1.203 33 Y CB -0.959 37.473 38.460 -0.047 0.000 0.984 33 Y HN 0.418 nan 8.280 nan 0.000 0.533 34 A N 1.389 123.826 122.820 -0.638 0.000 1.902 34 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 34 A C 2.361 179.859 177.584 -0.143 0.000 1.181 34 A CA 1.926 53.748 52.037 -0.358 0.000 0.623 34 A CB -0.748 17.977 19.000 -0.458 0.000 0.818 34 A HN 0.533 nan 8.150 nan 0.000 0.443 35 K N -0.886 119.431 120.400 -0.140 0.000 2.097 35 K HA -0.109 4.210 4.320 -0.002 0.000 0.205 35 K C 1.883 178.464 176.600 -0.032 0.000 1.050 35 K CA 1.333 57.575 56.287 -0.076 0.000 0.938 35 K CB -0.244 32.216 32.500 -0.067 0.000 0.718 35 K HN 0.326 nan 8.250 nan 0.000 0.442 36 L N 1.586 122.820 121.223 0.019 0.000 2.046 36 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 36 L C 1.902 178.776 176.870 0.007 0.000 1.077 36 L CA 1.503 56.389 54.840 0.077 0.000 0.747 36 L CB -0.282 41.901 42.059 0.208 0.000 0.896 36 L HN 0.222 nan 8.230 nan 0.000 0.432 37 I N -0.584 120.032 120.570 0.075 0.000 2.208 37 I HA -0.326 3.843 4.170 -0.002 0.000 0.245 37 I C 2.561 178.629 176.117 -0.082 0.000 1.097 37 I CA 1.234 62.549 61.300 0.024 0.000 1.363 37 I CB -0.610 37.508 38.000 0.196 0.000 1.051 37 I HN 0.358 nan 8.210 nan 0.000 0.413 38 A N 0.090 122.869 122.820 -0.068 0.000 1.902 38 A HA -0.276 4.043 4.320 -0.002 0.000 0.217 38 A C 2.237 179.763 177.584 -0.097 0.000 1.181 38 A CA 1.664 53.649 52.037 -0.087 0.000 0.623 38 A CB -0.640 18.315 19.000 -0.075 0.000 0.818 38 A HN 0.473 nan 8.150 nan 0.000 0.443 39 Q N -1.031 118.711 119.800 -0.096 0.000 2.124 39 Q HA -0.121 4.218 4.340 -0.002 0.000 0.202 39 Q C 2.139 178.064 176.000 -0.124 0.000 0.977 39 Q CA 1.915 57.664 55.803 -0.090 0.000 0.850 39 Q CB -0.294 28.402 28.738 -0.071 0.000 0.901 39 Q HN 0.699 nan 8.270 nan 0.000 0.429 40 T N 0.847 115.254 114.554 -0.246 0.000 2.812 40 T HA -0.053 4.296 4.350 -0.002 0.000 0.264 40 T C 1.825 176.455 174.700 -0.116 0.000 1.042 40 T CA 0.784 62.687 62.100 -0.328 0.000 1.140 40 T CB -0.098 68.228 68.868 -0.903 0.000 0.870 40 T HN 0.194 nan 8.240 nan 0.000 0.445 41 I N 1.229 121.728 120.570 -0.119 0.000 2.226 41 I HA -0.172 3.997 4.170 -0.002 0.000 0.245 41 I C 2.647 178.700 176.117 -0.105 0.000 1.100 41 I CA 0.951 62.167 61.300 -0.139 0.000 1.374 41 I CB -0.345 37.536 38.000 -0.199 0.000 1.057 41 I HN 0.176 nan 8.210 nan 0.000 0.413 42 S N -0.708 114.946 115.700 -0.078 0.000 2.382 42 S HA -0.245 4.224 4.470 -0.002 0.000 0.228 42 S C 1.992 176.572 174.600 -0.033 0.000 1.027 42 S CA 1.084 59.249 58.200 -0.058 0.000 0.991 42 S CB -0.555 62.619 63.200 -0.044 0.000 0.823 42 S HN 0.513 nan 8.310 nan 0.000 0.469 43 H N 0.996 120.005 119.070 -0.102 0.000 2.321 43 H HA -0.061 4.494 4.556 -0.002 0.000 0.300 43 H C 2.031 177.311 175.328 -0.079 0.000 1.087 43 H CA 1.808 57.803 56.048 -0.089 0.000 1.319 43 H CB -0.196 29.504 29.762 -0.103 0.000 1.379 43 H HN 0.222 nan 8.280 nan 0.000 0.501 44 V N 1.280 121.144 119.914 -0.084 0.000 2.343 44 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 44 V C 2.864 178.864 176.094 -0.157 0.000 1.051 44 V CA 1.422 63.645 62.300 -0.128 0.000 1.036 44 V CB -0.722 31.055 31.823 -0.076 0.000 0.654 44 V HN 0.262 nan 8.190 nan 0.000 0.451 45 L N 0.890 122.029 121.223 -0.140 0.000 2.079 45 L HA -0.123 4.216 4.340 -0.002 0.000 0.210 45 L C 1.944 178.745 176.870 -0.114 0.000 1.081 45 L CA 1.858 56.624 54.840 -0.123 0.000 0.752 45 L CB -0.920 41.074 42.059 -0.108 0.000 0.896 45 L HN 0.355 nan 8.230 nan 0.000 0.433 46 N N 0.071 118.690 118.700 -0.135 0.000 2.521 46 N HA 0.086 4.825 4.740 -0.002 0.000 0.188 46 N C 1.251 176.668 175.510 -0.154 0.000 1.146 46 N CA 0.913 53.886 53.050 -0.128 0.000 0.893 46 N CB 0.191 38.611 38.487 -0.113 0.000 0.975 46 N HN 0.478 nan 8.380 nan 0.000 0.451 47 G N -0.800 107.894 108.800 -0.177 0.000 2.144 47 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.218 47 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.218 47 G C 0.442 175.209 174.900 -0.222 0.000 0.988 47 G CA -0.127 44.881 45.100 -0.153 0.000 0.659 47 G HN 0.590 nan 8.290 nan 0.000 0.522 48 G N 0.068 108.598 108.800 -0.450 0.000 2.539 48 G HA2 0.657 4.616 3.960 -0.002 0.000 0.258 48 G HA3 0.657 4.616 3.960 -0.002 0.000 0.258 48 G C 0.462 175.203 174.900 -0.264 0.000 1.202 48 G CA 0.798 45.474 45.100 -0.707 0.000 0.851 48 G HN 1.547 nan 8.290 nan 0.000 0.556 49 S N -0.196 115.495 115.700 -0.016 0.000 2.593 49 S HA 0.668 5.137 4.470 -0.002 0.000 0.297 49 S C -0.455 174.210 174.600 0.107 0.000 1.112 49 S CA -0.868 57.358 58.200 0.044 0.000 1.043 49 S CB 1.700 64.896 63.200 -0.006 0.000 1.054 49 S HN 0.445 nan 8.310 nan 0.000 0.516 50 L N 2.236 123.505 121.223 0.076 0.000 2.280 50 L HA 0.435 4.774 4.340 -0.002 0.000 0.287 50 L C -1.268 175.599 176.870 -0.006 0.000 1.023 50 L CA -0.834 54.064 54.840 0.097 0.000 0.819 50 L CB 1.179 43.404 42.059 0.277 0.000 1.212 50 L HN 0.511 nan 8.230 nan 0.000 0.420 51 L N 5.191 126.341 121.223 -0.122 0.000 2.259 51 L HA 0.368 4.706 4.340 -0.002 0.000 0.288 51 L C -0.125 176.787 176.870 0.070 0.000 1.051 51 L CA -0.063 54.693 54.840 -0.141 0.000 0.824 51 L CB 1.468 43.229 42.059 -0.497 0.000 1.206 51 L HN 0.216 nan 8.230 nan 0.000 0.429 52 V N 2.533 122.494 119.914 0.078 0.000 2.394 52 V HA 0.737 4.856 4.120 -0.002 0.000 0.282 52 V C 0.206 176.341 176.094 0.068 0.000 1.031 52 V CA -0.437 61.834 62.300 -0.048 0.000 0.881 52 V CB 1.419 33.031 31.823 -0.352 0.000 0.982 52 V HN 0.849 nan 8.190 nan 0.000 0.451 53 S N 3.210 118.969 115.700 0.098 0.000 2.632 53 S HA 0.997 5.466 4.470 -0.002 0.000 0.289 53 S C -0.598 173.943 174.600 -0.098 0.000 1.115 53 S CA -0.397 57.925 58.200 0.204 0.000 0.889 53 S CB 2.448 66.038 63.200 0.650 0.000 1.116 53 S HN 1.476 nan 8.310 nan 0.000 0.486 54 A N 1.072 123.851 122.820 -0.069 0.000 2.594 54 A HA 0.692 5.011 4.320 -0.002 0.000 0.295 54 A C -0.936 176.673 177.584 0.042 0.000 1.071 54 A CA -0.777 51.118 52.037 -0.237 0.000 0.685 54 A CB 0.856 19.733 19.000 -0.205 0.000 1.285 54 A HN 1.003 nan 8.150 nan 0.000 0.405 55 D N 0.662 121.063 120.400 0.003 0.000 2.369 55 D HA 0.211 4.850 4.640 -0.002 0.000 0.241 55 D C 1.446 177.740 176.300 -0.011 0.000 1.271 55 D CA 0.389 54.456 54.000 0.112 0.000 0.942 55 D CB 0.271 41.154 40.800 0.139 0.000 1.129 55 D HN 0.571 nan 8.370 nan 0.000 0.476 56 S N -0.469 115.168 115.700 -0.105 0.000 2.382 56 S HA -0.181 4.288 4.470 -0.002 0.000 0.228 56 S C 1.848 176.178 174.600 -0.449 0.000 1.027 56 S CA 1.022 58.936 58.200 -0.476 0.000 0.991 56 S CB -0.729 62.328 63.200 -0.237 0.000 0.823 56 S HN 0.428 nan 8.310 nan 0.000 0.469 57 S N 1.256 116.871 115.700 -0.142 0.000 2.481 57 S HA 0.177 4.646 4.470 -0.002 0.000 0.231 57 S C 1.423 176.063 174.600 0.068 0.000 0.996 57 S CA 0.568 58.761 58.200 -0.011 0.000 0.942 57 S CB -0.111 63.125 63.200 0.060 0.000 0.768 57 S HN 0.441 nan 8.310 nan 0.000 0.520 58 R N -0.198 120.256 120.500 -0.077 0.000 2.546 58 R HA 0.342 4.680 4.340 -0.002 0.000 0.320 58 R C 0.974 177.126 176.300 -0.247 0.000 1.021 58 R CA -0.046 55.877 56.100 -0.295 0.000 1.088 58 R CB -0.248 29.887 30.300 -0.276 0.000 1.278 58 R HN 0.535 nan 8.270 nan 0.000 0.557 59 H N -0.293 118.697 119.070 -0.133 0.000 2.390 59 H HA -0.227 4.328 4.556 -0.002 0.000 0.298 59 H C 1.338 176.611 175.328 -0.090 0.000 1.106 59 H CA 1.520 57.501 56.048 -0.110 0.000 1.297 59 H CB 0.059 29.801 29.762 -0.033 0.000 1.375 59 H HN 0.479 nan 8.280 nan 0.000 0.509 60 W N 0.607 121.979 121.300 0.120 0.000 2.342 60 W HA -0.250 4.409 4.660 -0.002 0.000 0.297 60 W C 1.599 178.176 176.519 0.097 0.000 1.213 60 W CA 0.489 57.881 57.345 0.079 0.000 1.251 60 W CB -1.278 28.215 29.460 0.054 0.000 1.136 60 W HN 0.094 nan 8.180 nan 0.000 0.526 61 F N 1.539 120.872 119.950 -1.029 0.000 2.234 61 F HA 0.002 4.528 4.527 -0.002 0.000 0.296 61 F C 2.565 178.043 175.800 -0.536 0.000 1.089 61 F CA 1.127 58.499 58.000 -1.046 0.000 1.343 61 F CB -0.853 37.212 39.000 -1.558 0.000 1.040 61 F HN -0.221 nan 8.300 nan 0.000 0.498 62 L N 0.444 121.363 121.223 -0.507 0.000 1.990 62 L HA -0.324 4.015 4.340 -0.002 0.000 0.213 62 L C 2.468 179.104 176.870 -0.391 0.000 1.072 62 L CA 2.093 56.638 54.840 -0.492 0.000 0.755 62 L CB -0.738 41.127 42.059 -0.323 0.000 0.889 62 L HN 0.239 nan 8.230 nan 0.000 0.432 63 N N -0.409 118.161 118.700 -0.216 0.000 2.069 63 N HA -0.314 4.425 4.740 -0.002 0.000 0.191 63 N C 1.916 177.338 175.510 -0.147 0.000 1.031 63 N CA 2.042 55.019 53.050 -0.122 0.000 0.852 63 N CB -0.509 37.982 38.487 0.008 0.000 1.018 63 N HN 0.476 nan 8.380 nan 0.000 0.423 64 Y N 1.281 121.406 120.300 -0.291 0.000 2.128 64 Y HA -0.096 4.453 4.550 -0.002 0.000 0.284 64 Y C 2.437 177.958 175.900 -0.631 0.000 1.154 64 Y CA 1.602 59.493 58.100 -0.350 0.000 1.149 64 Y CB -0.376 37.932 38.460 -0.254 0.000 0.976 64 Y HN 0.057 nan 8.280 nan 0.000 0.505 65 I N -0.297 119.814 120.570 -0.765 0.000 2.163 65 I HA -0.376 3.793 4.170 -0.002 0.000 0.243 65 I C 2.292 178.145 176.117 -0.439 0.000 1.085 65 I CA 1.567 62.358 61.300 -0.848 0.000 1.347 65 I CB -0.514 36.884 38.000 -1.003 0.000 1.044 65 I HN 0.260 nan 8.210 nan 0.000 0.408 66 L N 0.242 121.253 121.223 -0.354 0.000 2.017 66 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 66 L C 2.779 179.564 176.870 -0.141 0.000 1.073 66 L CA 1.831 56.557 54.840 -0.190 0.000 0.745 66 L CB -0.830 41.130 42.059 -0.164 0.000 0.894 66 L HN 0.374 nan 8.230 nan 0.000 0.432 67 S N -0.819 114.765 115.700 -0.194 0.000 2.436 67 S HA -0.087 4.382 4.470 -0.002 0.000 0.228 67 S C 1.597 176.099 174.600 -0.164 0.000 1.014 67 S CA 1.102 59.213 58.200 -0.148 0.000 0.950 67 S CB -0.431 62.688 63.200 -0.134 0.000 0.784 67 S HN 0.382 nan 8.310 nan 0.000 0.504 68 N N 1.635 120.158 118.700 -0.294 0.000 2.207 68 N HA 0.238 4.977 4.740 -0.002 0.000 0.182 68 N C 1.647 177.222 175.510 0.109 0.000 1.020 68 N CA 1.024 53.968 53.050 -0.176 0.000 0.858 68 N CB -0.380 37.844 38.487 -0.438 0.000 0.991 68 N HN 0.310 nan 8.380 nan 0.000 0.427 69 L N -0.179 121.154 121.223 0.183 0.000 2.109 69 L HA -0.003 4.336 4.340 -0.002 0.000 0.207 69 L C -0.024 176.966 176.870 0.200 0.000 1.086 69 L CA 0.817 55.842 54.840 0.308 0.000 0.760 69 L CB -0.076 42.194 42.059 0.352 0.000 0.910 69 L HN 0.182 nan 8.230 nan 0.000 0.437 70 N N 0.030 118.792 118.700 0.103 0.000 2.804 70 N HA 0.262 5.001 4.740 -0.002 0.000 0.251 70 N C -2.437 173.093 175.510 0.033 0.000 1.250 70 N CA -1.087 52.009 53.050 0.077 0.000 0.820 70 N CB 1.008 39.534 38.487 0.066 0.000 1.156 70 N HN 0.012 nan 8.380 nan 0.000 0.512 71 P HA 0.113 nan 4.420 nan 0.000 0.272 71 P C 0.962 178.268 177.300 0.009 0.000 1.240 71 P CA -0.310 62.792 63.100 0.004 0.000 0.791 71 P CB 1.793 33.494 31.700 0.001 0.000 0.978 72 K N 0.458 120.859 120.400 0.002 0.000 2.044 72 K HA -0.174 4.145 4.320 -0.002 0.000 0.210 72 K C 0.626 177.233 176.600 0.011 0.000 1.049 72 K CA 1.697 57.988 56.287 0.006 0.000 0.927 72 K CB -0.530 31.972 32.500 0.004 0.000 0.713 72 K HN 0.451 nan 8.250 nan 0.000 0.443 73 D N 0.029 120.436 120.400 0.011 0.000 2.454 73 D HA 0.056 4.695 4.640 -0.002 0.000 0.225 73 D C 0.394 176.703 176.300 0.016 0.000 1.081 73 D CA -0.269 53.739 54.000 0.013 0.000 0.864 73 D CB 0.831 41.637 40.800 0.010 0.000 1.040 73 D HN -0.094 nan 8.370 nan 0.000 0.517 74 L N 3.650 124.888 121.223 0.025 0.000 2.265 74 L HA -0.049 4.290 4.340 -0.002 0.000 0.215 74 L C 1.712 178.602 176.870 0.033 0.000 1.117 74 L CA 1.118 55.980 54.840 0.037 0.000 0.782 74 L CB -1.009 41.081 42.059 0.052 0.000 0.914 74 L HN 0.576 nan 8.230 nan 0.000 0.441 75 K N -0.979 119.435 120.400 0.023 0.000 1.692 75 K HA -0.362 3.957 4.320 -0.002 0.000 0.132 75 K C 1.231 177.848 176.600 0.029 0.000 1.028 75 K CA 2.033 58.331 56.287 0.018 0.000 0.304 75 K CB -1.032 31.472 32.500 0.007 0.000 0.686 75 K HN 0.006 nan 8.250 nan 0.000 0.815 76 E N 1.764 121.983 120.200 0.032 0.000 2.474 76 E HA 0.108 4.457 4.350 -0.002 0.000 0.195 76 E C -0.302 176.364 176.600 0.110 0.000 1.039 76 E CA 0.320 56.745 56.400 0.043 0.000 0.881 76 E CB 0.278 29.978 29.700 0.000 0.000 0.970 76 E HN 0.177 nan 8.360 nan 0.000 0.486 77 R N 1.506 122.086 120.500 0.133 0.000 2.641 77 R HA 0.182 4.521 4.340 -0.002 0.000 0.269 77 R C -1.952 174.475 176.300 0.212 0.000 1.074 77 R CA -1.310 54.930 56.100 0.233 0.000 1.133 77 R CB -0.187 30.210 30.300 0.162 0.000 1.029 77 R HN 0.065 nan 8.270 nan 0.000 0.488 78 P HA 0.004 nan 4.420 nan 0.000 0.274 78 P C -0.945 176.442 177.300 0.144 0.000 1.246 78 P CA -0.442 62.758 63.100 0.166 0.000 0.795 78 P CB 0.562 32.345 31.700 0.138 0.000 1.006 79 L N 2.179 123.461 121.223 0.099 0.000 2.268 79 L HA 0.258 4.596 4.340 -0.002 0.000 0.289 79 L C -0.355 176.563 176.870 0.080 0.000 1.064 79 L CA -0.233 54.660 54.840 0.088 0.000 0.824 79 L CB -0.726 41.372 42.059 0.065 0.000 1.202 79 L HN 0.198 nan 8.230 nan 0.000 0.433 80 L N 3.507 124.789 121.223 0.097 0.000 2.397 80 L HA 0.257 4.596 4.340 -0.002 0.000 0.271 80 L C 0.890 177.807 176.870 0.078 0.000 1.148 80 L CA -0.191 54.699 54.840 0.083 0.000 0.825 80 L CB 1.253 43.382 42.059 0.116 0.000 1.117 80 L HN 0.653 nan 8.230 nan 0.000 0.456 81 S N 2.737 118.474 115.700 0.062 0.000 2.701 81 S HA 0.372 4.840 4.470 -0.002 0.000 0.317 81 S C -0.505 174.142 174.600 0.078 0.000 1.149 81 S CA -0.593 57.645 58.200 0.064 0.000 1.052 81 S CB -0.491 62.735 63.200 0.044 0.000 1.257 81 S HN 0.331 nan 8.310 nan 0.000 0.532 82 V N 6.568 126.529 119.914 0.079 0.000 2.638 82 V HA 0.598 4.716 4.120 -0.002 0.000 0.306 82 V C -0.612 175.509 176.094 0.045 0.000 1.052 82 V CA -0.758 61.587 62.300 0.073 0.000 0.885 82 V CB 1.752 33.629 31.823 0.090 0.000 0.999 82 V HN 0.696 nan 8.190 nan 0.000 0.424 83 I N 2.924 123.509 120.570 0.025 0.000 2.545 83 I HA 0.398 4.566 4.170 -0.002 0.000 0.292 83 I C -0.345 175.794 176.117 0.036 0.000 1.040 83 I CA -0.296 61.029 61.300 0.041 0.000 1.068 83 I CB 2.015 40.037 38.000 0.037 0.000 1.251 83 I HN 0.553 nan 8.210 nan 0.000 0.424 84 D N 4.996 125.413 120.400 0.028 0.000 2.359 84 D HA -0.017 4.622 4.640 -0.002 0.000 0.250 84 D C 0.650 177.016 176.300 0.111 0.000 1.264 84 D CA 0.220 54.222 54.000 0.005 0.000 0.911 84 D CB 0.356 41.120 40.800 -0.060 0.000 1.056 84 D HN 0.384 nan 8.370 nan 0.000 0.499 85 F N 4.570 124.523 119.950 0.006 0.000 2.206 85 F HA -0.006 4.520 4.527 -0.002 0.000 0.298 85 F C 1.727 177.620 175.800 0.154 0.000 1.090 85 F CA 0.971 59.045 58.000 0.124 0.000 1.323 85 F CB -0.292 38.840 39.000 0.220 0.000 1.028 85 F HN 0.430 nan 8.300 nan 0.000 0.492 86 N N 0.060 118.726 118.700 -0.056 0.000 2.091 86 N HA -0.229 4.510 4.740 -0.002 0.000 0.193 86 N C 1.701 176.945 175.510 -0.444 0.000 1.021 86 N CA 1.173 53.981 53.050 -0.404 0.000 0.862 86 N CB -0.272 37.959 38.487 -0.425 0.000 1.018 86 N HN 0.345 nan 8.380 nan 0.000 0.429 87 A N 0.379 123.044 122.820 -0.258 0.000 2.218 87 A HA 0.070 4.389 4.320 -0.002 0.000 0.209 87 A C 0.997 178.475 177.584 -0.177 0.000 1.168 87 A CA -0.121 51.786 52.037 -0.217 0.000 0.804 87 A CB 0.084 18.987 19.000 -0.162 0.000 0.834 87 A HN 0.206 nan 8.150 nan 0.000 0.482 88 S N -0.286 115.320 115.700 -0.157 0.000 2.572 88 S HA 0.157 4.626 4.470 -0.002 0.000 0.279 88 S C 1.214 175.662 174.600 -0.254 0.000 1.341 88 S CA 0.207 58.299 58.200 -0.181 0.000 1.043 88 S CB 0.725 63.937 63.200 0.019 0.000 0.887 88 S HN 0.364 nan 8.310 nan 0.000 0.516 89 S N 3.213 118.659 115.700 -0.424 0.000 2.500 89 S HA -0.003 4.466 4.470 -0.002 0.000 0.239 89 S C 0.625 175.174 174.600 -0.085 0.000 0.989 89 S CA 0.886 58.913 58.200 -0.288 0.000 0.951 89 S CB -0.447 62.572 63.200 -0.301 0.000 0.759 89 S HN 0.765 nan 8.310 nan 0.000 0.523 90 F N -0.469 119.580 119.950 0.165 0.000 2.727 90 F HA 0.333 4.859 4.527 -0.002 0.000 0.302 90 F C 0.610 176.491 175.800 0.135 0.000 1.097 90 F CA -1.915 56.218 58.000 0.221 0.000 1.330 90 F CB -1.118 38.126 39.000 0.407 0.000 1.084 90 F HN 0.122 nan 8.300 nan 0.000 0.578 91 Y N 5.572 125.788 120.300 -0.141 0.000 2.632 91 Y HA 0.158 4.707 4.550 -0.002 0.000 0.329 91 Y C -1.998 173.826 175.900 -0.127 0.000 1.174 91 Y CA -2.802 55.025 58.100 -0.455 0.000 1.469 91 Y CB 0.085 38.212 38.460 -0.555 0.000 1.242 91 Y HN -0.124 nan 8.280 nan 0.000 0.540 92 P HA 0.058 nan 4.420 nan 0.000 0.275 92 P C -0.355 176.899 177.300 -0.078 0.000 1.227 92 P CA -0.217 62.778 63.100 -0.176 0.000 0.781 92 P CB 1.708 33.284 31.700 -0.208 0.000 0.906 93 K N 2.536 122.945 120.400 0.015 0.000 2.189 93 K HA 0.072 4.390 4.320 -0.002 0.000 0.218 93 K C 0.378 176.983 176.600 0.008 0.000 1.031 93 K CA 0.760 57.072 56.287 0.042 0.000 0.962 93 K CB -0.055 32.476 32.500 0.051 0.000 1.005 93 K HN 0.739 nan 8.250 nan 0.000 0.459 94 N N -0.777 117.929 118.700 0.009 0.000 2.484 94 N HA 0.210 4.949 4.740 -0.002 0.000 0.269 94 N C -1.674 173.839 175.510 0.005 0.000 1.237 94 N CA -0.651 52.397 53.050 -0.004 0.000 0.838 94 N CB 2.076 40.555 38.487 -0.014 0.000 1.593 94 N HN 0.158 nan 8.380 nan 0.000 0.485 95 D N -0.738 119.661 120.400 -0.000 0.000 2.720 95 D HA -0.057 4.582 4.640 -0.002 0.000 0.134 95 D C 0.380 176.683 176.300 0.006 0.000 0.967 95 D CA 0.570 54.574 54.000 0.007 0.000 0.852 95 D CB -1.018 39.792 40.800 0.017 0.000 0.830 95 D HN 0.777 nan 8.370 nan 0.000 0.432 96 A N 0.769 123.583 122.820 -0.011 0.000 2.032 96 A HA -0.219 4.100 4.320 -0.002 0.000 0.221 96 A C 1.948 179.534 177.584 0.003 0.000 1.165 96 A CA 2.087 54.113 52.037 -0.019 0.000 0.645 96 A CB -0.458 18.513 19.000 -0.049 0.000 0.807 96 A HN 0.597 nan 8.150 nan 0.000 0.453 97 N N -0.141 118.561 118.700 0.004 0.000 2.120 97 N HA -0.075 4.664 4.740 -0.002 0.000 0.188 97 N C 1.615 177.136 175.510 0.017 0.000 1.024 97 N CA 1.308 54.364 53.050 0.009 0.000 0.852 97 N CB -0.260 38.231 38.487 0.006 0.000 1.003 97 N HN 0.426 nan 8.380 nan 0.000 0.424 98 L N 0.462 121.698 121.223 0.022 0.000 1.994 98 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 98 L C 2.267 179.162 176.870 0.041 0.000 1.071 98 L CA 1.160 56.017 54.840 0.028 0.000 0.745 98 L CB -0.509 41.573 42.059 0.037 0.000 0.892 98 L HN 0.218 nan 8.230 nan 0.000 0.431 99 S N 0.063 115.805 115.700 0.071 0.000 2.365 99 S HA -0.237 4.232 4.470 -0.002 0.000 0.225 99 S C 1.800 176.462 174.600 0.104 0.000 1.039 99 S CA 1.658 59.935 58.200 0.128 0.000 1.033 99 S CB -0.434 62.863 63.200 0.163 0.000 0.887 99 S HN 0.269 nan 8.310 nan 0.000 0.447 100 L N 1.734 123.005 121.223 0.080 0.000 2.042 100 L HA -0.049 4.290 4.340 -0.002 0.000 0.210 100 L C 2.316 179.212 176.870 0.044 0.000 1.076 100 L CA 2.006 56.898 54.840 0.086 0.000 0.749 100 L CB -1.002 41.092 42.059 0.059 0.000 0.893 100 L HN 0.250 nan 8.230 nan 0.000 0.432 101 A N -1.770 121.058 122.820 0.012 0.000 1.902 101 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 101 A C 2.260 179.807 177.584 -0.062 0.000 1.181 101 A CA 2.193 54.222 52.037 -0.014 0.000 0.623 101 A CB -1.144 17.849 19.000 -0.012 0.000 0.818 101 A HN 0.512 nan 8.150 nan 0.000 0.443 102 T N 0.292 114.781 114.554 -0.109 0.000 2.777 102 T HA -0.060 4.288 4.350 -0.002 0.000 0.266 102 T C 1.792 176.268 174.700 -0.372 0.000 1.040 102 T CA 1.445 63.381 62.100 -0.274 0.000 1.141 102 T CB -0.396 68.255 68.868 -0.361 0.000 0.868 102 T HN 0.418 nan 8.240 nan 0.000 0.444 103 I N 1.083 121.526 120.570 -0.213 0.000 2.163 103 I HA -0.171 3.998 4.170 -0.002 0.000 0.243 103 I C 2.650 178.810 176.117 0.072 0.000 1.085 103 I CA 1.411 62.719 61.300 0.013 0.000 1.347 103 I CB -0.369 37.751 38.000 0.199 0.000 1.044 103 I HN 0.299 nan 8.210 nan 0.000 0.408 104 E N 0.597 120.810 120.200 0.021 0.000 2.204 104 E HA -0.239 4.110 4.350 -0.002 0.000 0.194 104 E C 2.124 178.718 176.600 -0.010 0.000 0.989 104 E CA 1.600 58.013 56.400 0.021 0.000 0.824 104 E CB -0.119 29.590 29.700 0.016 0.000 0.756 104 E HN 0.598 nan 8.360 nan 0.000 0.477 105 M N -1.248 118.316 119.600 -0.060 0.000 2.476 105 M HA 0.116 4.595 4.480 -0.002 0.000 0.262 105 M C 1.901 178.128 176.300 -0.121 0.000 1.111 105 M CA 1.214 56.468 55.300 -0.077 0.000 1.127 105 M CB -0.157 32.394 32.600 -0.083 0.000 1.376 105 M HN -0.264 nan 8.290 nan 0.000 0.465 106 T N -0.304 114.129 114.554 -0.202 0.000 2.809 106 T HA 0.078 4.427 4.350 -0.002 0.000 0.260 106 T C -0.229 174.218 174.700 -0.421 0.000 1.039 106 T CA 1.018 62.897 62.100 -0.368 0.000 1.141 106 T CB -0.215 68.299 68.868 -0.590 0.000 0.869 106 T HN 0.303 nan 8.240 nan 0.000 0.437 107 Y N 1.615 121.897 120.300 -0.029 0.000 2.361 107 Y HA 0.342 4.891 4.550 -0.002 0.000 0.332 107 Y C 1.605 177.487 175.900 -0.031 0.000 1.101 107 Y CA -0.944 57.145 58.100 -0.019 0.000 1.137 107 Y CB 0.875 39.314 38.460 -0.034 0.000 1.207 107 Y HN -0.012 nan 8.280 nan 0.000 0.463 108 Q N 1.207 121.076 119.800 0.115 0.000 2.079 108 Q HA -0.153 4.186 4.340 -0.002 0.000 0.200 108 Q C 0.157 176.186 176.000 0.049 0.000 0.974 108 Q CA 1.384 57.218 55.803 0.051 0.000 0.840 108 Q CB 0.119 28.873 28.738 0.027 0.000 0.898 108 Q HN 0.546 nan 8.270 nan 0.000 0.430 109 N N -0.285 118.453 118.700 0.064 0.000 2.785 109 N HA 0.140 4.879 4.740 -0.002 0.000 0.224 109 N C -2.959 172.610 175.510 0.099 0.000 1.448 109 N CA -1.356 51.726 53.050 0.053 0.000 0.748 109 N CB 1.053 39.532 38.487 -0.013 0.000 1.385 109 N HN -0.109 nan 8.380 nan 0.000 0.538 110 P HA 0.286 nan 4.420 nan 0.000 0.282 110 P C -0.647 176.476 177.300 -0.296 0.000 1.249 110 P CA -0.483 62.492 63.100 -0.208 0.000 0.806 110 P CB 1.430 32.849 31.700 -0.469 0.000 0.984 111 M N 2.645 122.002 119.600 -0.405 0.000 2.327 111 M HA 0.461 4.940 4.480 -0.002 0.000 0.298 111 M C -1.650 174.386 176.300 -0.440 0.000 1.065 111 M CA -0.883 54.099 55.300 -0.529 0.000 0.916 111 M CB 1.306 33.430 32.600 -0.793 0.000 1.630 111 M HN 0.011 nan 8.290 nan 0.000 0.442 112 F N 4.346 124.224 119.950 -0.120 0.000 2.424 112 F HA 0.314 4.840 4.527 -0.002 0.000 0.356 112 F C -0.671 175.208 175.800 0.132 0.000 1.110 112 F CA 0.028 57.995 58.000 -0.056 0.000 1.161 112 F CB 0.602 39.548 39.000 -0.090 0.000 1.115 112 F HN 0.544 nan 8.300 nan 0.000 0.507 113 W N 6.461 127.829 121.300 0.114 0.000 2.296 113 W HA 0.322 4.981 4.660 -0.001 0.000 0.316 113 W C -1.334 175.177 176.519 -0.014 0.000 1.022 113 W CA -1.335 56.027 57.345 0.029 0.000 1.324 113 W CB 0.162 29.598 29.460 -0.041 0.000 1.227 113 W HN 0.540 nan 8.180 nan 0.000 0.409 114 H N 3.723 122.948 119.070 0.260 0.000 2.524 114 H HA 0.682 5.236 4.556 -0.002 0.000 0.353 114 H C -1.401 173.920 175.328 -0.012 0.000 1.136 114 H CA -0.498 55.597 56.048 0.078 0.000 1.193 114 H CB 1.827 31.642 29.762 0.088 0.000 1.558 114 H HN 0.027 nan 8.280 nan 0.000 0.515 115 V N 5.526 124.944 119.914 -0.825 0.000 2.407 115 V HA 0.665 4.784 4.120 -0.002 0.000 0.291 115 V C 0.688 176.424 176.094 -0.598 0.000 1.018 115 V CA 0.278 62.271 62.300 -0.512 0.000 0.842 115 V CB 0.629 32.251 31.823 -0.335 0.000 0.996 115 V HN 1.241 nan 8.190 nan 0.000 0.426 116 G N 5.190 113.720 108.800 -0.450 0.000 2.451 116 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.208 116 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.208 116 G C -0.406 174.451 174.900 -0.072 0.000 1.248 116 G CA -0.673 44.134 45.100 -0.488 0.000 0.989 116 G HN 0.677 nan 8.290 nan 0.000 0.559 117 K N -0.189 120.353 120.400 0.237 0.000 2.414 117 K HA 0.352 4.671 4.320 -0.002 0.000 0.272 117 K C 0.097 176.876 176.600 0.298 0.000 0.993 117 K CA 0.330 56.799 56.287 0.302 0.000 0.964 117 K CB 0.630 33.299 32.500 0.282 0.000 0.925 117 K HN 0.381 nan 8.250 nan 0.000 0.487 118 I N 2.784 123.446 120.570 0.153 0.000 2.307 118 I HA 0.051 4.220 4.170 -0.002 0.000 0.287 118 I C 0.666 176.813 176.117 0.048 0.000 1.054 118 I CA 0.023 61.331 61.300 0.012 0.000 1.218 118 I CB 0.857 38.798 38.000 -0.098 0.000 1.398 118 I HN 0.628 nan 8.210 nan 0.000 0.475 119 E N 4.980 125.232 120.200 0.085 0.000 2.479 119 E HA 0.048 4.397 4.350 -0.002 0.000 0.193 119 E C -0.122 176.517 176.600 0.065 0.000 1.049 119 E CA 0.026 56.480 56.400 0.090 0.000 0.870 119 E CB 0.176 29.947 29.700 0.118 0.000 0.944 119 E HN 0.677 nan 8.360 nan 0.000 0.492 120 N N -0.668 118.052 118.700 0.032 0.000 2.591 120 N HA 0.063 4.802 4.740 -0.002 0.000 0.263 120 N C 0.222 175.712 175.510 -0.033 0.000 1.308 120 N CA -0.432 52.623 53.050 0.010 0.000 0.837 120 N CB 1.333 39.836 38.487 0.028 0.000 1.548 120 N HN -0.316 nan 8.380 nan 0.000 0.493 121 E N 0.920 121.104 120.200 -0.027 0.000 2.110 121 E HA -0.065 4.284 4.350 -0.002 0.000 0.193 121 E C 1.704 178.265 176.600 -0.065 0.000 0.988 121 E CA 1.687 58.064 56.400 -0.038 0.000 0.804 121 E CB -0.671 29.016 29.700 -0.021 0.000 0.745 121 E HN 0.843 nan 8.360 nan 0.000 0.458 122 G N 1.560 110.316 108.800 -0.073 0.000 2.459 122 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 122 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 122 G C 1.622 176.424 174.900 -0.164 0.000 1.183 122 G CA 0.894 45.933 45.100 -0.101 0.000 0.776 122 G HN 0.258 nan 8.290 nan 0.000 0.552 123 L N 0.823 121.911 121.223 -0.225 0.000 2.012 123 L HA 0.024 4.363 4.340 -0.002 0.000 0.210 123 L C 2.677 179.399 176.870 -0.247 0.000 1.073 123 L CA 2.534 57.196 54.840 -0.298 0.000 0.748 123 L CB -0.646 41.216 42.059 -0.329 0.000 0.891 123 L HN 0.271 nan 8.230 nan 0.000 0.431 124 K N -1.492 118.803 120.400 -0.175 0.000 2.063 124 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 124 K C 1.882 178.408 176.600 -0.123 0.000 1.048 124 K CA 2.025 58.230 56.287 -0.137 0.000 0.928 124 K CB -0.219 32.232 32.500 -0.081 0.000 0.713 124 K HN 0.427 nan 8.250 nan 0.000 0.442 125 T N 1.230 115.718 114.554 -0.109 0.000 2.684 125 T HA -0.139 4.209 4.350 -0.002 0.000 0.267 125 T C 1.820 176.453 174.700 -0.112 0.000 1.036 125 T CA 1.599 63.647 62.100 -0.086 0.000 1.148 125 T CB -0.167 68.662 68.868 -0.065 0.000 0.863 125 T HN 0.174 nan 8.240 nan 0.000 0.436 126 I N 0.506 120.970 120.570 -0.176 0.000 2.202 126 I HA -0.120 4.049 4.170 -0.002 0.000 0.242 126 I C 1.976 177.908 176.117 -0.309 0.000 1.091 126 I CA 0.759 61.904 61.300 -0.258 0.000 1.368 126 I CB -0.240 37.516 38.000 -0.408 0.000 1.058 126 I HN 0.146 nan 8.210 nan 0.000 0.410 127 L N -0.214 120.818 121.223 -0.320 0.000 2.265 127 L HA -0.169 4.170 4.340 -0.002 0.000 0.215 127 L C 2.018 178.839 176.870 -0.081 0.000 1.117 127 L CA 1.523 56.232 54.840 -0.218 0.000 0.782 127 L CB -0.956 40.983 42.059 -0.200 0.000 0.914 127 L HN 0.220 nan 8.230 nan 0.000 0.441 128 L N -1.228 119.949 121.223 -0.076 0.000 2.552 128 L HA 0.064 4.403 4.340 -0.002 0.000 0.227 128 L C 1.725 178.588 176.870 -0.011 0.000 1.146 128 L CA 0.385 55.207 54.840 -0.031 0.000 0.858 128 L CB -1.120 40.919 42.059 -0.032 0.000 0.969 128 L HN 0.343 nan 8.230 nan 0.000 0.451 129 S N -0.194 115.499 115.700 -0.013 0.000 2.633 129 S HA 0.038 4.507 4.470 -0.002 0.000 0.257 129 S C 1.464 176.089 174.600 0.042 0.000 1.265 129 S CA -0.293 57.917 58.200 0.018 0.000 0.980 129 S CB 0.468 63.688 63.200 0.034 0.000 1.017 129 S HN 0.298 nan 8.310 nan 0.000 0.577 130 K N 0.073 120.499 120.400 0.044 0.000 2.439 130 K HA 0.026 4.345 4.320 -0.002 0.000 0.197 130 K C 0.556 177.185 176.600 0.048 0.000 1.041 130 K CA 0.395 56.705 56.287 0.039 0.000 0.970 130 K CB -0.793 31.724 32.500 0.028 0.000 0.773 130 K HN 0.596 nan 8.250 nan 0.000 0.479 131 I N 3.932 124.553 120.570 0.086 0.000 2.710 131 I HA 0.049 4.218 4.170 -0.002 0.000 0.286 131 I C -1.922 174.227 176.117 0.054 0.000 1.181 131 I CA -2.476 58.870 61.300 0.076 0.000 1.430 131 I CB -0.391 37.715 38.000 0.176 0.000 1.367 131 I HN -0.058 nan 8.210 nan 0.000 0.577 132 P HA 0.024 nan 4.420 nan 0.000 0.266 132 P C -0.515 176.753 177.300 -0.054 0.000 1.186 132 P CA 0.298 63.345 63.100 -0.090 0.000 0.767 132 P CB 0.499 32.055 31.700 -0.240 0.000 0.820 133 S N 1.468 117.169 115.700 0.002 0.000 2.579 133 S HA 0.666 5.135 4.470 -0.002 0.000 0.272 133 S C -1.504 173.192 174.600 0.161 0.000 1.141 133 S CA -0.818 57.449 58.200 0.110 0.000 0.843 133 S CB 1.282 64.585 63.200 0.173 0.000 1.122 133 S HN 0.370 nan 8.310 nan 0.000 0.468 134 F N 2.002 121.948 119.950 -0.005 0.000 2.676 134 F HA 0.521 5.047 4.527 -0.002 0.000 0.371 134 F C -1.557 174.323 175.800 0.133 0.000 1.141 134 F CA -1.024 56.941 58.000 -0.058 0.000 1.133 134 F CB 0.466 39.221 39.000 -0.409 0.000 1.376 134 F HN 0.499 nan 8.300 nan 0.000 0.491 135 L N 4.777 126.147 121.223 0.245 0.000 2.296 135 L HA 0.329 4.667 4.340 -0.002 0.000 0.286 135 L C -1.296 175.770 176.870 0.327 0.000 1.023 135 L CA -0.713 54.274 54.840 0.246 0.000 0.812 135 L CB 1.016 43.186 42.059 0.184 0.000 1.223 135 L HN 0.501 nan 8.230 nan 0.000 0.421 136 W N 5.860 127.098 121.300 -0.105 0.000 2.322 136 W HA 0.620 5.279 4.660 -0.002 0.000 0.321 136 W C -0.603 175.777 176.519 -0.232 0.000 0.991 136 W CA -0.762 56.480 57.345 -0.171 0.000 1.448 136 W CB 0.505 29.873 29.460 -0.155 0.000 1.239 136 W HN 0.244 nan 8.180 nan 0.000 0.399 137 L N 1.786 122.991 121.223 -0.029 0.000 2.301 137 L HA 0.519 4.857 4.340 -0.002 0.000 0.264 137 L C 0.528 177.271 176.870 -0.212 0.000 1.016 137 L CA -1.052 53.696 54.840 -0.153 0.000 0.821 137 L CB 1.456 43.522 42.059 0.012 0.000 1.346 137 L HN 0.030 nan 8.230 nan 0.000 0.429 138 F N -0.313 119.674 119.950 0.062 0.000 2.754 138 F HA 0.176 4.701 4.527 -0.002 0.000 0.297 138 F C 0.479 176.294 175.800 0.026 0.000 1.122 138 F CA -0.126 57.886 58.000 0.020 0.000 1.400 138 F CB 0.118 39.112 39.000 -0.010 0.000 1.117 138 F HN 0.403 nan 8.300 nan 0.000 0.587 139 E N -0.843 119.463 120.200 0.177 0.000 2.317 139 E HA 0.195 4.544 4.350 -0.002 0.000 0.270 139 E C -0.693 175.956 176.600 0.082 0.000 0.885 139 E CA -0.610 55.861 56.400 0.118 0.000 0.760 139 E CB 1.386 31.149 29.700 0.105 0.000 1.227 139 E HN -0.025 nan 8.360 nan 0.000 0.434 140 E N 2.750 122.991 120.200 0.068 0.000 1.852 140 E HA 0.029 4.378 4.350 -0.002 0.000 0.276 140 E C 0.169 176.798 176.600 0.049 0.000 1.163 140 E CA -0.055 56.379 56.400 0.056 0.000 1.117 140 E CB 0.117 29.848 29.700 0.052 0.000 1.124 140 E HN 0.331 nan 8.360 nan 0.000 0.458 141 L N 2.282 123.533 121.223 0.048 0.000 2.395 141 L HA 0.088 4.427 4.340 -0.002 0.000 0.218 141 L C 0.565 177.454 176.870 0.033 0.000 1.130 141 L CA 1.314 56.175 54.840 0.037 0.000 0.826 141 L CB -0.436 41.641 42.059 0.030 0.000 0.941 141 L HN 0.223 nan 8.230 nan 0.000 0.451 142 K N -1.145 119.279 120.400 0.040 0.000 2.435 142 K HA 0.155 4.474 4.320 -0.002 0.000 0.251 142 K C 0.490 177.116 176.600 0.043 0.000 0.954 142 K CA -0.525 55.786 56.287 0.040 0.000 0.820 142 K CB 2.607 35.135 32.500 0.047 0.000 1.292 142 K HN -0.364 nan 8.250 nan 0.000 0.436 143 E N 0.904 121.127 120.200 0.038 0.000 2.110 143 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 143 E C -0.399 176.228 176.600 0.045 0.000 0.988 143 E CA 1.610 58.033 56.400 0.037 0.000 0.804 143 E CB 0.149 29.867 29.700 0.030 0.000 0.745 143 E HN 0.387 nan 8.360 nan 0.000 0.458 144 D N 0.596 121.026 120.400 0.049 0.000 2.494 144 D HA 0.175 4.814 4.640 -0.002 0.000 0.217 144 D C -0.637 175.713 176.300 0.083 0.000 1.153 144 D CA 0.002 54.039 54.000 0.061 0.000 0.954 144 D CB -0.121 40.713 40.800 0.057 0.000 1.034 144 D HN 0.246 nan 8.370 nan 0.000 0.518 145 C N 0.463 119.810 119.300 0.079 0.000 3.288 145 C HA 0.663 5.122 4.460 -0.002 0.000 0.318 145 C C -0.826 174.191 174.990 0.045 0.000 1.356 145 C CA -1.261 57.807 59.018 0.084 0.000 1.359 145 C CB 0.747 28.534 27.740 0.079 0.000 1.688 145 C HN 0.346 nan 8.230 nan 0.000 0.467 146 L N 2.059 123.270 121.223 -0.021 0.000 2.281 146 L HA 0.622 4.961 4.340 -0.002 0.000 0.285 146 L C -0.496 176.324 176.870 -0.084 0.000 1.074 146 L CA -0.667 54.090 54.840 -0.138 0.000 0.817 146 L CB 0.191 41.931 42.059 -0.532 0.000 1.168 146 L HN 0.772 nan 8.230 nan 0.000 0.434 147 L N 6.745 127.950 121.223 -0.030 0.000 2.265 147 L HA 0.415 4.754 4.340 -0.002 0.000 0.289 147 L C -0.348 176.532 176.870 0.017 0.000 1.033 147 L CA -0.385 54.463 54.840 0.014 0.000 0.814 147 L CB 1.071 43.160 42.059 0.050 0.000 1.203 147 L HN 0.576 nan 8.230 nan 0.000 0.423 148 L N 4.176 125.418 121.223 0.032 0.000 2.379 148 L HA 0.443 4.782 4.340 -0.002 0.000 0.269 148 L C -0.110 176.891 176.870 0.218 0.000 1.084 148 L CA -1.066 53.825 54.840 0.083 0.000 0.802 148 L CB 0.947 43.051 42.059 0.076 0.000 1.175 148 L HN 0.419 nan 8.230 nan 0.000 0.448 149 K N 2.096 122.560 120.400 0.107 0.000 2.264 149 K HA 0.144 4.463 4.320 -0.002 0.000 0.277 149 K C 0.447 177.029 176.600 -0.030 0.000 1.067 149 K CA -0.196 56.123 56.287 0.055 0.000 0.900 149 K CB 1.570 34.060 32.500 -0.016 0.000 1.124 149 K HN 0.549 nan 8.250 nan 0.000 0.469 150 E N 2.209 122.277 120.200 -0.220 0.000 2.058 150 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 150 E C 0.157 176.323 176.600 -0.724 0.000 0.997 150 E CA 1.243 57.092 56.400 -0.918 0.000 0.801 150 E CB 0.228 29.215 29.700 -1.188 0.000 0.746 150 E HN 0.488 nan 8.360 nan 0.000 0.450 151 H N 0.142 119.082 119.070 -0.216 0.000 2.524 151 H HA 0.100 4.654 4.556 -0.002 0.000 0.299 151 H C -0.553 174.729 175.328 -0.077 0.000 1.074 151 H CA -0.114 55.848 56.048 -0.143 0.000 1.115 151 H CB -0.128 29.564 29.762 -0.117 0.000 1.522 151 H HN 0.122 nan 8.280 nan 0.000 0.543 152 D N 1.143 121.533 120.400 -0.016 0.000 2.371 152 D HA -0.053 4.586 4.640 -0.002 0.000 0.256 152 D C 1.337 177.656 176.300 0.032 0.000 1.193 152 D CA 0.061 54.065 54.000 0.005 0.000 0.881 152 D CB 1.109 41.875 40.800 -0.058 0.000 1.143 152 D HN 0.211 nan 8.370 nan 0.000 0.473 153 S N 3.421 119.173 115.700 0.088 0.000 2.474 153 S HA -0.114 4.355 4.470 -0.002 0.000 0.235 153 S C 1.743 176.431 174.600 0.147 0.000 0.997 153 S CA 0.442 58.705 58.200 0.105 0.000 0.949 153 S CB -0.205 63.062 63.200 0.111 0.000 0.766 153 S HN 0.612 nan 8.310 nan 0.000 0.517 154 L N 0.646 121.962 121.223 0.154 0.000 2.628 154 L HA 0.319 4.658 4.340 -0.002 0.000 0.229 154 L C 1.918 178.835 176.870 0.079 0.000 1.137 154 L CA -0.123 54.849 54.840 0.220 0.000 0.909 154 L CB -0.257 41.867 42.059 0.108 0.000 1.137 154 L HN 0.250 nan 8.230 nan 0.000 0.470 155 L N 0.527 121.742 121.223 -0.013 0.000 2.021 155 L HA -0.267 4.072 4.340 -0.002 0.000 0.215 155 L C 1.961 178.813 176.870 -0.029 0.000 1.074 155 L CA 2.056 56.868 54.840 -0.047 0.000 0.760 155 L CB -0.452 41.604 42.059 -0.005 0.000 0.889 155 L HN 0.243 nan 8.230 nan 0.000 0.433 156 D N -1.414 118.952 120.400 -0.058 0.000 2.117 156 D HA -0.221 4.418 4.640 -0.002 0.000 0.197 156 D C 2.117 178.385 176.300 -0.053 0.000 0.987 156 D CA 1.783 55.754 54.000 -0.048 0.000 0.829 156 D CB -0.366 40.275 40.800 -0.266 0.000 0.961 156 D HN 0.472 nan 8.370 nan 0.000 0.460 157 Y N 1.271 121.583 120.300 0.020 0.000 2.242 157 Y HA -0.055 4.493 4.550 -0.002 0.000 0.291 157 Y C 2.351 178.295 175.900 0.075 0.000 1.137 157 Y CA 0.795 58.922 58.100 0.046 0.000 1.181 157 Y CB -0.265 38.211 38.460 0.025 0.000 0.989 157 Y HN -0.078 nan 8.280 nan 0.000 0.527 158 K N 0.077 120.568 120.400 0.151 0.000 2.148 158 K HA -0.123 4.195 4.320 -0.002 0.000 0.204 158 K C 1.954 178.649 176.600 0.157 0.000 1.050 158 K CA 1.164 57.508 56.287 0.096 0.000 0.942 158 K CB -0.377 31.919 32.500 -0.342 0.000 0.724 158 K HN 0.312 nan 8.250 nan 0.000 0.446 159 L N 0.931 122.168 121.223 0.024 0.000 2.017 159 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 159 L C 2.346 179.355 176.870 0.231 0.000 1.073 159 L CA 1.187 55.953 54.840 -0.122 0.000 0.745 159 L CB -0.507 41.049 42.059 -0.839 0.000 0.894 159 L HN 0.182 nan 8.230 nan 0.000 0.432 160 L N -0.654 120.721 121.223 0.253 0.000 2.042 160 L HA -0.279 4.060 4.340 -0.002 0.000 0.210 160 L C 2.720 179.913 176.870 0.539 0.000 1.076 160 L CA 1.491 56.582 54.840 0.418 0.000 0.749 160 L CB -0.569 41.651 42.059 0.268 0.000 0.893 160 L HN 0.413 nan 8.230 nan 0.000 0.432 161 Q N 0.360 120.416 119.800 0.427 0.000 2.084 161 Q HA -0.200 4.139 4.340 -0.002 0.000 0.202 161 Q C 2.404 178.637 176.000 0.389 0.000 0.978 161 Q CA 1.417 57.453 55.803 0.389 0.000 0.844 161 Q CB -0.015 28.957 28.738 0.390 0.000 0.898 161 Q HN 0.495 nan 8.270 nan 0.000 0.426 162 L N -0.197 121.272 121.223 0.410 0.000 2.046 162 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 162 L C 2.340 179.603 176.870 0.654 0.000 1.077 162 L CA 1.037 56.074 54.840 0.330 0.000 0.747 162 L CB -0.456 41.598 42.059 -0.009 0.000 0.896 162 L HN 0.298 nan 8.230 nan 0.000 0.432 163 F N 0.980 121.433 119.950 0.838 0.000 2.134 163 F HA -0.231 4.295 4.527 -0.002 0.000 0.299 163 F C 2.450 178.669 175.800 0.698 0.000 1.097 163 F CA 1.656 60.214 58.000 0.930 0.000 1.264 163 F CB -0.097 39.468 39.000 0.942 0.000 1.001 163 F HN -0.144 nan 8.300 nan 0.000 0.479 164 K N -0.141 120.614 120.400 0.592 0.000 2.097 164 K HA -0.165 4.154 4.320 -0.002 0.000 0.205 164 K C 1.944 178.663 176.600 0.198 0.000 1.050 164 K CA 1.411 57.923 56.287 0.376 0.000 0.938 164 K CB -0.534 32.212 32.500 0.410 0.000 0.718 164 K HN 0.276 nan 8.250 nan 0.000 0.442 165 L N 0.787 122.144 121.223 0.224 0.000 2.012 165 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 165 L C 2.031 178.987 176.870 0.142 0.000 1.073 165 L CA 1.615 56.549 54.840 0.158 0.000 0.748 165 L CB -0.656 41.494 42.059 0.151 0.000 0.891 165 L HN 0.102 nan 8.230 nan 0.000 0.431 166 F N 1.192 121.192 119.950 0.083 0.000 2.095 166 F HA -0.252 4.274 4.527 -0.002 0.000 0.298 166 F C 2.469 178.221 175.800 -0.080 0.000 1.104 166 F CA 2.178 60.204 58.000 0.042 0.000 1.232 166 F CB -0.480 38.632 39.000 0.187 0.000 0.987 166 F HN 0.492 nan 8.300 nan 0.000 0.475 167 E N -0.397 119.615 120.200 -0.313 0.000 2.106 167 E HA -0.219 4.130 4.350 -0.002 0.000 0.192 167 E C 1.747 178.284 176.600 -0.105 0.000 0.984 167 E CA 1.619 57.847 56.400 -0.286 0.000 0.806 167 E CB -0.804 28.799 29.700 -0.161 0.000 0.750 167 E HN 0.482 nan 8.360 nan 0.000 0.458 168 N N 1.187 119.849 118.700 -0.063 0.000 2.188 168 N HA -0.064 4.675 4.740 -0.002 0.000 0.184 168 N C 1.816 177.284 175.510 -0.071 0.000 1.018 168 N CA 1.551 54.595 53.050 -0.011 0.000 0.858 168 N CB -0.160 38.341 38.487 0.024 0.000 0.989 168 N HN 0.350 nan 8.380 nan 0.000 0.426 169 A N 0.588 123.321 122.820 -0.145 0.000 1.898 169 A HA -0.084 4.235 4.320 -0.002 0.000 0.216 169 A C 2.073 179.478 177.584 -0.298 0.000 1.181 169 A CA 0.965 52.895 52.037 -0.178 0.000 0.620 169 A CB -0.798 18.114 19.000 -0.147 0.000 0.819 169 A HN 0.272 nan 8.150 nan 0.000 0.442 170 L N -1.246 119.664 121.223 -0.521 0.000 1.989 170 L HA -0.105 4.234 4.340 -0.002 0.000 0.211 170 L C 2.178 178.703 176.870 -0.575 0.000 1.071 170 L CA 2.128 56.576 54.840 -0.652 0.000 0.749 170 L CB -0.894 40.597 42.059 -0.946 0.000 0.890 170 L HN 0.357 nan 8.230 nan 0.000 0.431 171 F N -0.755 118.958 119.950 -0.395 0.000 2.325 171 F HA -0.092 4.434 4.527 -0.002 0.000 0.299 171 F C 2.546 178.133 175.800 -0.355 0.000 1.090 171 F CA 1.196 58.896 58.000 -0.501 0.000 1.392 171 F CB -0.613 38.070 39.000 -0.527 0.000 1.053 171 F HN 0.039 nan 8.300 nan 0.000 0.521 172 S N -0.110 115.555 115.700 -0.058 0.000 2.370 172 S HA -0.200 4.269 4.470 -0.002 0.000 0.226 172 S C 2.373 176.945 174.600 -0.046 0.000 1.033 172 S CA 1.463 59.654 58.200 -0.016 0.000 1.011 172 S CB -0.617 62.569 63.200 -0.022 0.000 0.852 172 S HN 0.360 nan 8.310 nan 0.000 0.457 173 V N 1.694 121.533 119.914 -0.126 0.000 2.407 173 V HA 0.008 4.127 4.120 -0.002 0.000 0.245 173 V C 1.790 177.818 176.094 -0.110 0.000 1.041 173 V CA 1.301 63.533 62.300 -0.113 0.000 1.040 173 V CB -0.653 31.092 31.823 -0.129 0.000 0.671 173 V HN 0.499 nan 8.190 nan 0.000 0.455 174 L N -0.743 120.346 121.223 -0.223 0.000 2.079 174 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 174 L C 2.261 179.183 176.870 0.086 0.000 1.081 174 L CA 1.686 56.414 54.840 -0.187 0.000 0.752 174 L CB -0.734 41.055 42.059 -0.451 0.000 0.896 174 L HN 0.390 nan 8.230 nan 0.000 0.433 175 Y N -0.210 120.097 120.300 0.012 0.000 2.495 175 Y HA 0.124 4.673 4.550 -0.002 0.000 0.293 175 Y C 0.907 176.815 175.900 0.012 0.000 1.186 175 Y CA -1.034 57.089 58.100 0.039 0.000 1.266 175 Y CB -1.370 37.140 38.460 0.083 0.000 1.101 175 Y HN 0.289 nan 8.280 nan 0.000 0.517 176 N N -0.076 118.704 118.700 0.132 0.000 2.725 176 N HA -0.268 4.471 4.740 -0.002 0.000 0.249 176 N C 1.054 176.598 175.510 0.057 0.000 1.103 176 N CA 0.610 53.699 53.050 0.064 0.000 0.707 176 N CB -0.429 38.088 38.487 0.050 0.000 1.043 176 N HN 0.381 nan 8.380 nan 0.000 0.553 177 K N -0.095 120.347 120.400 0.070 0.000 2.243 177 K HA 0.064 4.383 4.320 -0.002 0.000 0.201 177 K C 0.830 177.443 176.600 0.021 0.000 1.051 177 K CA 1.196 57.514 56.287 0.051 0.000 0.970 177 K CB 0.489 33.031 32.500 0.070 0.000 0.755 177 K HN 0.270 nan 8.250 nan 0.000 0.465 178 V N -1.407 118.511 119.914 0.006 0.000 3.007 178 V HA 0.481 4.600 4.120 -0.002 0.000 0.311 178 V C -0.727 175.354 176.094 -0.021 0.000 1.120 178 V CA -1.013 61.280 62.300 -0.011 0.000 0.980 178 V CB 1.840 33.651 31.823 -0.021 0.000 1.033 178 V HN 0.140 nan 8.190 nan 0.000 0.429 179 T N 2.322 116.861 114.554 -0.024 0.000 2.855 179 T HA 0.835 5.184 4.350 -0.002 0.000 0.281 179 T C -0.426 174.251 174.700 -0.039 0.000 1.007 179 T CA -0.598 61.484 62.100 -0.029 0.000 1.009 179 T CB 1.367 70.222 68.868 -0.023 0.000 0.983 179 T HN 1.414 nan 8.240 nan 0.000 0.455 180 L N 0.000 121.196 121.223 -0.045 0.000 2.949 180 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 180 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 180 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502