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 3nwt_1_A DATA FIRST_RESID 12 DATA SEQUENCE MKNRIFVSSS KDFEGYPSKA IVPVQFVALL TSIHLTETKC LLGFSNFERR DATA SEQUENCE GDQSQEDQYL IKLKFKDRGS ERLARITISL LCQYFDIELP DLXXXXXXXX DATA SEQUENCE TVILRDIHLE RLCFSSCKAL YVSKHGNYTL FLEDIKPLDL VSVISTISXX DATA SEQUENCE XXXXXXXXXX XXXXECDLNN SLVDIFNNLI EMNRDEKNRF KFVKLIHYDI DATA SEQUENCE ELKKFVQDQQ KVL 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 12 M HA 0.000 nan 4.480 nan 0.000 0.227 12 M C 0.000 176.323 176.300 0.039 0.000 1.140 12 M CA 0.000 55.320 55.300 0.034 0.000 0.988 12 M CB 0.000 32.611 32.600 0.019 0.000 1.302 13 K N 1.734 122.152 120.400 0.030 0.000 2.842 13 K HA 0.399 4.719 4.320 0.000 0.000 0.176 13 K C -0.568 176.048 176.600 0.027 0.000 1.080 13 K CA -0.028 56.276 56.287 0.030 0.000 0.954 13 K CB 0.928 33.441 32.500 0.022 0.000 1.203 13 K HN 0.382 nan 8.250 nan 0.000 0.611 14 N N 2.044 120.764 118.700 0.033 0.000 2.685 14 N HA 0.130 4.870 4.740 0.000 0.000 0.252 14 N C -1.076 174.460 175.510 0.043 0.000 1.261 14 N CA -0.488 52.581 53.050 0.031 0.000 0.768 14 N CB 0.865 39.365 38.487 0.022 0.000 1.304 14 N HN 0.242 nan 8.380 nan 0.000 0.536 15 R N 2.964 123.497 120.500 0.054 0.000 2.582 15 R HA 0.404 4.745 4.340 0.000 0.000 0.271 15 R C -0.361 175.996 176.300 0.096 0.000 1.078 15 R CA -0.059 56.086 56.100 0.076 0.000 1.127 15 R CB 0.812 31.154 30.300 0.071 0.000 1.038 15 R HN 0.446 nan 8.270 nan 0.000 0.500 16 I N 4.087 124.730 120.570 0.123 0.000 2.404 16 I HA 0.199 4.369 4.170 0.000 0.000 0.293 16 I C -0.367 175.869 176.117 0.198 0.000 0.992 16 I CA -0.798 60.594 61.300 0.153 0.000 1.149 16 I CB 1.353 39.442 38.000 0.149 0.000 1.315 16 I HN 0.541 nan 8.210 nan 0.000 0.446 17 F N 6.806 126.804 119.950 0.079 0.000 2.443 17 F HA 0.329 4.856 4.527 0.000 0.000 0.353 17 F C -0.150 175.708 175.800 0.096 0.000 1.101 17 F CA 0.021 58.069 58.000 0.079 0.000 1.226 17 F CB 0.898 39.926 39.000 0.048 0.000 1.140 17 F HN 0.043 nan 8.300 nan 0.000 0.557 18 V N 6.050 125.736 119.914 -0.380 0.000 2.378 18 V HA 0.155 4.275 4.120 0.000 0.000 0.288 18 V C 0.244 176.192 176.094 -0.244 0.000 1.016 18 V CA -0.250 61.917 62.300 -0.222 0.000 0.840 18 V CB 1.251 32.945 31.823 -0.216 0.000 0.994 18 V HN 0.944 nan 8.190 nan 0.000 0.431 19 S N 2.435 118.167 115.700 0.053 0.000 2.478 19 S HA 0.083 4.553 4.470 0.000 0.000 0.222 19 S C 0.726 175.373 174.600 0.078 0.000 1.008 19 S CA 0.628 58.939 58.200 0.186 0.000 0.928 19 S CB 0.241 63.580 63.200 0.232 0.000 0.781 19 S HN 0.743 nan 8.310 nan 0.000 0.518 20 S N 0.177 115.840 115.700 -0.061 0.000 2.566 20 S HA 0.272 4.742 4.470 0.000 0.000 0.273 20 S C 0.713 175.048 174.600 -0.441 0.000 1.157 20 S CA -0.326 57.776 58.200 -0.163 0.000 0.938 20 S CB 1.389 64.503 63.200 -0.143 0.000 1.087 20 S HN 0.184 nan 8.310 nan 0.000 0.474 21 S N 3.810 119.127 115.700 -0.637 0.000 2.528 21 S HA -0.067 4.403 4.470 0.000 0.000 0.244 21 S C 1.277 175.584 174.600 -0.488 0.000 0.982 21 S CA 0.764 58.513 58.200 -0.753 0.000 0.953 21 S CB -0.402 62.269 63.200 -0.882 0.000 0.754 21 S HN 0.743 nan 8.310 nan 0.000 0.529 22 K N 0.874 121.043 120.400 -0.385 0.000 2.228 22 K HA -0.002 4.318 4.320 0.000 0.000 0.202 22 K C 1.241 177.685 176.600 -0.260 0.000 1.051 22 K CA 0.921 57.068 56.287 -0.234 0.000 0.960 22 K CB -0.144 32.264 32.500 -0.154 0.000 0.743 22 K HN 0.303 nan 8.250 nan 0.000 0.458 23 D N 0.938 121.091 120.400 -0.411 0.000 2.158 23 D HA -0.190 4.450 4.640 0.000 0.000 0.197 23 D C 1.552 177.628 176.300 -0.373 0.000 0.995 23 D CA 1.281 55.071 54.000 -0.351 0.000 0.846 23 D CB -0.359 40.188 40.800 -0.421 0.000 0.941 23 D HN 0.214 nan 8.370 nan 0.000 0.456 24 F N 1.580 121.220 119.950 -0.518 0.000 2.126 24 F HA -0.152 4.371 4.527 -0.007 0.000 0.299 24 F C 2.452 178.059 175.800 -0.322 0.000 1.096 24 F CA 0.907 58.440 58.000 -0.778 0.000 1.255 24 F CB -0.373 38.063 39.000 -0.940 0.000 0.997 24 F HN 0.054 nan 8.300 nan 0.000 0.479 25 E N 0.586 120.797 120.200 0.018 0.000 2.331 25 E HA -0.138 4.212 4.350 0.000 0.000 0.199 25 E C 1.956 178.613 176.600 0.095 0.000 1.008 25 E CA 1.163 57.613 56.400 0.083 0.000 0.843 25 E CB -0.605 29.137 29.700 0.070 0.000 0.761 25 E HN 0.425 nan 8.360 nan 0.000 0.507 26 G N -0.193 108.671 108.800 0.106 0.000 3.189 26 G HA2 0.052 4.012 3.960 0.000 0.000 0.225 26 G HA3 0.052 4.012 3.960 0.000 0.000 0.225 26 G C -0.305 174.707 174.900 0.187 0.000 1.159 26 G CA -0.426 44.748 45.100 0.124 0.000 0.763 26 G HN 0.037 nan 8.290 nan 0.000 0.549 27 Y N 0.401 120.662 120.300 -0.065 0.000 2.326 27 Y HA 0.320 4.870 4.550 -0.001 0.000 0.324 27 Y C -0.579 175.312 175.900 -0.016 0.000 1.291 27 Y CA -2.533 55.485 58.100 -0.135 0.000 1.348 27 Y CB 0.775 38.960 38.460 -0.458 0.000 1.294 27 Y HN -0.089 nan 8.280 nan 0.000 0.525 28 P HA -0.413 nan 4.420 nan 0.000 0.230 28 P C 1.139 178.523 177.300 0.139 0.000 1.150 28 P CA 3.505 66.658 63.100 0.088 0.000 0.933 28 P CB 0.078 31.840 31.700 0.104 0.000 0.785 29 S N -4.263 111.576 115.700 0.231 0.000 1.961 29 S HA -0.255 4.215 4.470 0.000 0.000 0.239 29 S C 0.454 175.117 174.600 0.106 0.000 1.051 29 S CA 1.442 59.744 58.200 0.171 0.000 1.476 29 S CB -1.988 61.281 63.200 0.115 0.000 1.861 29 S HN 0.451 nan 8.310 nan 0.000 0.559 30 K N 1.686 122.141 120.400 0.092 0.000 2.803 30 K HA 0.714 5.034 4.320 0.000 0.000 0.229 30 K C -0.574 176.074 176.600 0.080 0.000 1.084 30 K CA 0.299 56.615 56.287 0.049 0.000 1.063 30 K CB 1.002 33.485 32.500 -0.028 0.000 1.254 30 K HN 0.832 nan 8.250 nan 0.000 0.551 31 A N 3.028 125.933 122.820 0.142 0.000 2.557 31 A HA 0.707 5.027 4.320 0.000 0.000 0.292 31 A C -1.600 176.098 177.584 0.189 0.000 1.139 31 A CA -0.757 51.369 52.037 0.149 0.000 0.665 31 A CB 1.013 20.104 19.000 0.152 0.000 1.285 31 A HN 0.464 nan 8.150 nan 0.000 0.433 32 I N 1.060 121.732 120.570 0.169 0.000 2.466 32 I HA 0.397 4.567 4.170 0.000 0.000 0.279 32 I C -1.107 175.128 176.117 0.198 0.000 1.033 32 I CA -0.639 60.774 61.300 0.188 0.000 1.123 32 I CB 1.765 39.829 38.000 0.107 0.000 1.237 32 I HN 0.262 nan 8.210 nan 0.000 0.460 33 V N 8.003 128.097 119.914 0.300 0.000 2.328 33 V HA 0.327 4.447 4.120 0.000 0.000 0.278 33 V C -2.071 174.162 176.094 0.232 0.000 1.021 33 V CA -1.891 60.543 62.300 0.223 0.000 0.838 33 V CB 1.168 33.113 31.823 0.203 0.000 0.999 33 V HN 0.504 nan 8.190 nan 0.000 0.447 34 P HA 0.138 nan 4.420 nan 0.000 0.266 34 P C -0.370 177.026 177.300 0.160 0.000 1.215 34 P CA 0.428 63.612 63.100 0.141 0.000 0.763 34 P CB 1.177 32.932 31.700 0.093 0.000 0.806 35 V N 1.191 121.210 119.914 0.176 0.000 3.103 35 V HA 0.770 4.890 4.120 0.000 0.000 0.318 35 V C -0.638 175.509 176.094 0.088 0.000 1.114 35 V CA -1.043 61.373 62.300 0.192 0.000 1.020 35 V CB 1.905 33.922 31.823 0.322 0.000 1.085 35 V HN 0.570 nan 8.190 nan 0.000 0.446 36 Q N 1.224 121.033 119.800 0.016 0.000 2.327 36 Q HA 0.636 4.976 4.340 0.000 0.000 0.265 36 Q C -1.926 173.801 176.000 -0.454 0.000 0.993 36 Q CA -0.639 55.047 55.803 -0.195 0.000 0.885 36 Q CB 2.276 30.954 28.738 -0.099 0.000 1.379 36 Q HN 1.001 nan 8.270 nan 0.000 0.408 37 F N 0.516 120.118 119.950 -0.579 0.000 2.650 37 F HA 0.911 5.444 4.527 0.010 0.000 0.320 37 F C -1.619 173.882 175.800 -0.497 0.000 1.091 37 F CA -1.191 56.340 58.000 -0.783 0.000 0.962 37 F CB 1.192 39.703 39.000 -0.815 0.000 1.363 37 F HN 0.162 nan 8.300 nan 0.000 0.482 38 V N 1.397 121.241 119.914 -0.117 0.000 2.487 38 V HA 0.930 5.050 4.120 0.000 0.000 0.298 38 V C -0.331 175.872 176.094 0.181 0.000 1.028 38 V CA -0.221 62.100 62.300 0.035 0.000 0.860 38 V CB 0.649 32.610 31.823 0.229 0.000 0.991 38 V HN 1.314 nan 8.190 nan 0.000 0.427 39 A N 4.219 127.147 122.820 0.180 0.000 2.599 39 A HA 0.869 5.189 4.320 0.000 0.000 0.290 39 A C -1.550 176.164 177.584 0.216 0.000 1.101 39 A CA -0.717 51.465 52.037 0.241 0.000 0.674 39 A CB 1.286 20.483 19.000 0.329 0.000 1.277 39 A HN 0.710 nan 8.150 nan 0.000 0.419 40 L N 1.247 122.513 121.223 0.072 0.000 2.281 40 L HA 0.348 4.688 4.340 0.000 0.000 0.285 40 L C 0.008 176.920 176.870 0.069 0.000 1.074 40 L CA -0.652 54.144 54.840 -0.073 0.000 0.817 40 L CB 1.094 43.020 42.059 -0.222 0.000 1.168 40 L HN 0.707 nan 8.230 nan 0.000 0.434 41 L N 3.967 125.213 121.223 0.037 0.000 2.584 41 L HA -0.013 4.327 4.340 0.000 0.000 0.272 41 L C 1.142 177.898 176.870 -0.189 0.000 1.195 41 L CA 1.117 55.800 54.840 -0.262 0.000 0.920 41 L CB 0.593 42.518 42.059 -0.223 0.000 1.173 41 L HN 0.837 nan 8.230 nan 0.000 0.489 42 T N -0.623 113.815 114.554 -0.194 0.000 2.959 42 T HA 0.306 4.656 4.350 0.000 0.000 0.254 42 T C 0.436 175.130 174.700 -0.010 0.000 1.003 42 T CA 0.318 62.419 62.100 0.001 0.000 0.950 42 T CB -0.093 68.808 68.868 0.056 0.000 1.090 42 T HN 0.735 nan 8.240 nan 0.000 0.503 43 S N 0.261 115.899 115.700 -0.104 0.000 2.537 43 S HA 0.741 5.211 4.470 0.000 0.000 0.270 43 S C -1.505 173.043 174.600 -0.086 0.000 1.142 43 S CA -1.010 57.159 58.200 -0.051 0.000 0.870 43 S CB 1.564 64.818 63.200 0.089 0.000 1.112 43 S HN 0.323 nan 8.310 nan 0.000 0.466 44 I N 2.929 123.411 120.570 -0.147 0.000 2.498 44 I HA 0.467 4.637 4.170 0.000 0.000 0.290 44 I C -0.909 175.026 176.117 -0.305 0.000 1.032 44 I CA -0.560 60.669 61.300 -0.118 0.000 1.073 44 I CB 1.982 39.935 38.000 -0.078 0.000 1.251 44 I HN 0.723 nan 8.210 nan 0.000 0.426 45 H N 6.564 125.639 119.070 0.010 0.000 3.078 45 H HA 0.327 4.884 4.556 0.001 0.000 0.319 45 H C -1.447 173.914 175.328 0.055 0.000 0.995 45 H CA -0.712 55.350 56.048 0.023 0.000 1.417 45 H CB 2.668 32.436 29.762 0.010 0.000 1.598 45 H HN 0.250 nan 8.280 nan 0.000 0.515 46 L N 4.241 125.545 121.223 0.135 0.000 2.298 46 L HA 0.339 4.679 4.340 0.000 0.000 0.284 46 L C 0.261 177.224 176.870 0.155 0.000 1.013 46 L CA -0.213 54.720 54.840 0.154 0.000 0.824 46 L CB 1.124 43.242 42.059 0.098 0.000 1.221 46 L HN 0.697 nan 8.230 nan 0.000 0.418 47 T N -0.096 114.580 114.554 0.203 0.000 2.905 47 T HA 0.455 4.805 4.350 0.000 0.000 0.283 47 T C 0.795 175.648 174.700 0.255 0.000 1.031 47 T CA -0.578 61.623 62.100 0.169 0.000 1.002 47 T CB 1.042 69.977 68.868 0.110 0.000 1.200 47 T HN 0.595 nan 8.240 nan 0.000 0.560 48 E N -0.087 120.222 120.200 0.181 0.000 2.085 48 E HA -0.164 4.186 4.350 0.000 0.000 0.194 48 E C 2.029 178.783 176.600 0.256 0.000 0.994 48 E CA 1.722 58.251 56.400 0.216 0.000 0.801 48 E CB -0.278 29.493 29.700 0.118 0.000 0.743 48 E HN 0.765 nan 8.360 nan 0.000 0.453 49 T N 0.287 114.885 114.554 0.074 0.000 2.809 49 T HA -0.078 4.273 4.350 0.000 0.000 0.260 49 T C 0.680 175.109 174.700 -0.451 0.000 1.039 49 T CA 1.108 63.133 62.100 -0.125 0.000 1.141 49 T CB 0.161 68.974 68.868 -0.093 0.000 0.869 49 T HN 0.166 nan 8.240 nan 0.000 0.437 50 K N -1.206 119.061 120.400 -0.221 0.000 2.367 50 K HA 0.632 4.952 4.320 0.000 0.000 0.272 50 K C -1.756 174.928 176.600 0.139 0.000 1.046 50 K CA -1.147 54.987 56.287 -0.255 0.000 0.895 50 K CB 1.400 33.786 32.500 -0.190 0.000 1.512 50 K HN 0.008 nan 8.250 nan 0.000 0.433 51 C N 1.827 121.225 119.300 0.164 0.000 2.522 51 C HA 0.515 4.975 4.460 0.000 0.000 0.344 51 C C -1.685 173.388 174.990 0.138 0.000 1.104 51 C CA -0.609 58.542 59.018 0.221 0.000 1.317 51 C CB -0.081 27.850 27.740 0.320 0.000 1.896 51 C HN 0.585 nan 8.230 nan 0.000 0.443 52 L N 6.529 127.828 121.223 0.127 0.000 2.287 52 L HA 0.575 4.915 4.340 0.000 0.000 0.287 52 L C -0.161 176.777 176.870 0.113 0.000 1.022 52 L CA -0.298 54.597 54.840 0.092 0.000 0.814 52 L CB 1.393 43.465 42.059 0.021 0.000 1.217 52 L HN 0.651 nan 8.230 nan 0.000 0.420 53 L N 3.197 124.479 121.223 0.098 0.000 2.262 53 L HA 0.549 4.889 4.340 0.000 0.000 0.288 53 L C 0.756 177.586 176.870 -0.066 0.000 1.035 53 L CA -0.307 54.534 54.840 0.002 0.000 0.820 53 L CB 1.507 43.638 42.059 0.120 0.000 1.204 53 L HN 0.711 nan 8.230 nan 0.000 0.424 54 G N 2.989 111.671 108.800 -0.196 0.000 2.322 54 G HA2 0.621 4.581 3.960 0.000 0.000 0.309 54 G HA3 0.621 4.581 3.960 0.000 0.000 0.309 54 G C -1.031 173.650 174.900 -0.365 0.000 1.121 54 G CA -0.157 44.862 45.100 -0.136 0.000 0.886 54 G HN 0.277 nan 8.290 nan 0.000 0.447 55 F N 0.477 120.478 119.950 0.085 0.000 2.593 55 F HA 0.785 5.310 4.527 -0.003 0.000 0.320 55 F C 0.444 176.246 175.800 0.003 0.000 1.060 55 F CA -0.739 57.313 58.000 0.087 0.000 0.940 55 F CB 2.932 42.081 39.000 0.247 0.000 1.268 55 F HN 0.531 nan 8.300 nan 0.000 0.475 56 S N 0.204 115.923 115.700 0.031 0.000 2.552 56 S HA 0.312 4.782 4.470 0.000 0.000 0.272 56 S C -0.645 173.720 174.600 -0.392 0.000 1.150 56 S CA -0.762 57.227 58.200 -0.352 0.000 0.849 56 S CB 1.044 63.649 63.200 -0.991 0.000 1.113 56 S HN 0.717 nan 8.310 nan 0.000 0.458 57 N N 1.473 120.002 118.700 -0.284 0.000 2.197 57 N HA 0.200 4.940 4.740 0.000 0.000 0.201 57 N C -0.072 175.441 175.510 0.005 0.000 1.148 57 N CA -0.051 52.965 53.050 -0.056 0.000 0.883 57 N CB -0.667 37.889 38.487 0.115 0.000 1.012 57 N HN 0.615 nan 8.380 nan 0.000 0.507 58 F N 0.707 120.596 119.950 -0.101 0.000 3.040 58 F HA -0.191 4.337 4.527 0.002 0.000 0.298 58 F C 0.779 176.535 175.800 -0.074 0.000 0.948 58 F CA 0.191 58.111 58.000 -0.132 0.000 1.022 58 F CB -2.323 36.548 39.000 -0.216 0.000 1.023 58 F HN 0.141 nan 8.300 nan 0.000 0.742 59 E N 0.524 120.738 120.200 0.023 0.000 2.455 59 E HA -0.140 4.210 4.350 0.000 0.000 0.202 59 E C 0.559 177.176 176.600 0.029 0.000 1.045 59 E CA 0.540 56.953 56.400 0.021 0.000 0.872 59 E CB -0.049 29.632 29.700 -0.031 0.000 0.792 59 E HN 0.291 nan 8.360 nan 0.000 0.542 60 R N 0.422 120.945 120.500 0.040 0.000 2.994 60 R HA -0.201 4.139 4.340 0.000 0.000 0.267 60 R C 0.431 176.737 176.300 0.012 0.000 0.914 60 R CA 0.211 56.332 56.100 0.034 0.000 0.668 60 R CB -1.405 28.921 30.300 0.043 0.000 1.524 60 R HN 0.261 nan 8.270 nan 0.000 0.478 61 R N -0.118 120.379 120.500 -0.004 0.000 2.115 61 R HA -0.086 4.254 4.340 0.000 0.000 0.230 61 R C 1.802 178.098 176.300 -0.007 0.000 1.111 61 R CA 1.980 58.071 56.100 -0.016 0.000 0.976 61 R CB 0.208 30.488 30.300 -0.034 0.000 0.870 61 R HN 0.745 nan 8.270 nan 0.000 0.445 62 G N -1.098 107.703 108.800 0.001 0.000 4.242 62 G HA2 -0.104 3.856 3.960 0.000 0.000 0.159 62 G HA3 -0.104 3.856 3.960 0.000 0.000 0.159 62 G C 0.291 175.196 174.900 0.008 0.000 0.921 62 G CA -0.050 45.051 45.100 0.003 0.000 0.910 62 G HN 0.145 nan 8.290 nan 0.000 0.419 63 D N 1.274 121.680 120.400 0.011 0.000 2.191 63 D HA 0.128 4.768 4.640 0.000 0.000 0.221 63 D C 1.748 178.048 176.300 0.000 0.000 1.006 63 D CA 0.986 54.993 54.000 0.011 0.000 0.910 63 D CB -0.174 40.640 40.800 0.023 0.000 1.031 63 D HN 0.257 nan 8.370 nan 0.000 0.447 64 Q N -0.524 119.277 119.800 0.001 0.000 2.204 64 Q HA 0.370 4.710 4.340 0.000 0.000 0.209 64 Q C -0.702 175.306 176.000 0.014 0.000 0.861 64 Q CA -0.083 55.726 55.803 0.009 0.000 0.971 64 Q CB 0.987 29.729 28.738 0.007 0.000 1.095 64 Q HN -0.041 nan 8.270 nan 0.000 0.486 65 S N -0.540 115.163 115.700 0.006 0.000 2.689 65 S HA 0.324 4.794 4.470 0.000 0.000 0.274 65 S C -0.443 174.147 174.600 -0.018 0.000 1.176 65 S CA -0.422 57.779 58.200 0.003 0.000 1.014 65 S CB 0.793 63.985 63.200 -0.014 0.000 1.071 65 S HN 0.062 nan 8.310 nan 0.000 0.478 66 Q N 2.458 122.260 119.800 0.003 0.000 2.384 66 Q HA 0.155 4.495 4.340 0.000 0.000 0.264 66 Q C 1.235 177.101 176.000 -0.223 0.000 0.825 66 Q CA 0.497 56.251 55.803 -0.082 0.000 0.984 66 Q CB -0.244 28.523 28.738 0.048 0.000 1.183 66 Q HN 0.839 nan 8.270 nan 0.000 0.537 67 E N 1.641 121.817 120.200 -0.039 0.000 2.446 67 E HA -0.223 4.127 4.350 0.000 0.000 0.248 67 E C -0.038 176.449 176.600 -0.188 0.000 1.081 67 E CA 1.959 58.342 56.400 -0.028 0.000 1.143 67 E CB -0.097 29.664 29.700 0.102 0.000 1.012 67 E HN 0.229 nan 8.360 nan 0.000 0.487 68 D N -0.690 119.627 120.400 -0.138 0.000 2.607 68 D HA 0.023 4.663 4.640 0.000 0.000 0.318 68 D C 0.417 176.639 176.300 -0.130 0.000 1.212 68 D CA 0.026 53.959 54.000 -0.112 0.000 0.861 68 D CB 0.694 41.464 40.800 -0.050 0.000 1.064 68 D HN 0.363 nan 8.370 nan 0.000 0.500 69 Q N -0.449 119.222 119.800 -0.215 0.000 2.389 69 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 69 Q C -0.362 175.414 176.000 -0.374 0.000 0.944 69 Q CA 0.598 56.216 55.803 -0.309 0.000 0.908 69 Q CB 0.106 28.584 28.738 -0.434 0.000 1.002 69 Q HN 0.274 nan 8.270 nan 0.000 0.493 70 Y N 0.855 121.091 120.300 -0.107 0.000 2.328 70 Y HA 0.482 5.040 4.550 0.013 0.000 0.336 70 Y C -0.901 175.028 175.900 0.048 0.000 0.960 70 Y CA -1.010 57.035 58.100 -0.093 0.000 1.134 70 Y CB 1.589 39.846 38.460 -0.339 0.000 1.166 70 Y HN -0.041 nan 8.280 nan 0.000 0.464 71 L N 5.650 126.961 121.223 0.146 0.000 2.318 71 L HA 0.463 4.803 4.340 0.000 0.000 0.277 71 L C -0.873 176.055 176.870 0.095 0.000 1.008 71 L CA -0.557 54.341 54.840 0.097 0.000 0.846 71 L CB 0.667 42.706 42.059 -0.032 0.000 1.220 71 L HN 0.508 nan 8.230 nan 0.000 0.423 72 I N 2.538 123.234 120.570 0.211 0.000 2.396 72 I HA 0.313 4.483 4.170 0.000 0.000 0.292 72 I C 0.120 176.280 176.117 0.071 0.000 0.999 72 I CA -0.534 60.867 61.300 0.168 0.000 1.310 72 I CB 1.330 39.527 38.000 0.329 0.000 1.404 72 I HN 0.551 nan 8.210 nan 0.000 0.496 73 K N 5.990 126.363 120.400 -0.045 0.000 2.213 73 K HA 0.503 4.823 4.320 0.000 0.000 0.270 73 K C -0.835 175.804 176.600 0.065 0.000 1.002 73 K CA -0.482 55.757 56.287 -0.080 0.000 0.868 73 K CB 1.012 33.312 32.500 -0.334 0.000 1.093 73 K HN 0.526 nan 8.250 nan 0.000 0.454 74 L N 4.733 126.030 121.223 0.123 0.000 2.494 74 L HA 0.263 4.603 4.340 0.000 0.000 0.251 74 L C -0.229 176.779 176.870 0.229 0.000 1.119 74 L CA -0.872 54.095 54.840 0.211 0.000 1.026 74 L CB 0.370 42.569 42.059 0.233 0.000 1.370 74 L HN 0.442 nan 8.230 nan 0.000 0.426 75 K N 3.225 123.749 120.400 0.206 0.000 2.416 75 K HA 0.335 4.655 4.320 0.000 0.000 0.283 75 K C -0.631 176.066 176.600 0.162 0.000 1.037 75 K CA 0.218 56.564 56.287 0.099 0.000 0.995 75 K CB 0.291 32.913 32.500 0.203 0.000 0.938 75 K HN 0.259 nan 8.250 nan 0.000 0.475 76 F N 1.028 121.019 119.950 0.069 0.000 2.629 76 F HA 0.566 5.094 4.527 0.001 0.000 0.316 76 F C 0.110 175.932 175.800 0.037 0.000 1.081 76 F CA -0.950 57.078 58.000 0.047 0.000 0.954 76 F CB 1.822 40.847 39.000 0.042 0.000 1.337 76 F HN 0.396 nan 8.300 nan 0.000 0.474 77 K N -0.546 120.016 120.400 0.270 0.000 2.511 77 K HA 0.237 4.558 4.320 0.000 0.000 0.209 77 K C -1.257 175.450 176.600 0.178 0.000 1.301 77 K CA 0.284 56.655 56.287 0.139 0.000 0.967 77 K CB 0.588 33.132 32.500 0.074 0.000 1.109 77 K HN 0.850 nan 8.250 nan 0.000 0.561 78 D N -2.103 118.430 120.400 0.222 0.000 2.610 78 D HA 0.265 4.905 4.640 0.000 0.000 0.271 78 D C 0.224 176.584 176.300 0.101 0.000 1.174 78 D CA -0.934 53.148 54.000 0.136 0.000 0.949 78 D CB 0.880 41.728 40.800 0.080 0.000 1.430 78 D HN -0.302 nan 8.370 nan 0.000 0.467 79 R N -0.093 120.438 120.500 0.052 0.000 2.119 79 R HA -0.103 4.238 4.340 0.000 0.000 0.246 79 R C 2.140 178.429 176.300 -0.019 0.000 1.146 79 R CA 2.054 58.158 56.100 0.008 0.000 0.962 79 R CB -0.762 29.543 30.300 0.009 0.000 0.863 79 R HN 0.633 nan 8.270 nan 0.000 0.442 80 G N 0.203 109.005 108.800 0.003 0.000 2.545 80 G HA2 -0.337 3.623 3.960 0.000 0.000 0.217 80 G HA3 -0.337 3.623 3.960 0.000 0.000 0.217 80 G C 1.450 176.337 174.900 -0.022 0.000 1.218 80 G CA 1.306 46.404 45.100 -0.004 0.000 0.787 80 G HN 0.498 nan 8.290 nan 0.000 0.571 81 S N 1.250 116.953 115.700 0.006 0.000 2.428 81 S HA -0.050 4.420 4.470 0.000 0.000 0.230 81 S C 2.057 176.557 174.600 -0.165 0.000 1.014 81 S CA 1.525 59.731 58.200 0.009 0.000 0.957 81 S CB -0.249 63.033 63.200 0.135 0.000 0.784 81 S HN 0.798 nan 8.310 nan 0.000 0.499 82 E N 2.041 122.024 120.200 -0.362 0.000 2.106 82 E HA -0.125 4.225 4.350 0.000 0.000 0.192 82 E C 2.157 178.506 176.600 -0.417 0.000 0.984 82 E CA 0.473 56.380 56.400 -0.822 0.000 0.806 82 E CB -0.383 28.833 29.700 -0.807 0.000 0.750 82 E HN 0.419 nan 8.360 nan 0.000 0.458 83 R N 0.737 121.106 120.500 -0.219 0.000 2.115 83 R HA -0.155 4.185 4.340 0.000 0.000 0.239 83 R C 2.589 178.824 176.300 -0.109 0.000 1.133 83 R CA 2.099 58.122 56.100 -0.128 0.000 0.935 83 R CB -0.682 29.573 30.300 -0.075 0.000 0.853 83 R HN 0.241 nan 8.270 nan 0.000 0.433 84 L N 0.126 121.296 121.223 -0.090 0.000 2.079 84 L HA -0.218 4.122 4.340 0.000 0.000 0.210 84 L C 2.728 179.567 176.870 -0.052 0.000 1.081 84 L CA 1.310 56.120 54.840 -0.050 0.000 0.752 84 L CB -0.609 41.438 42.059 -0.021 0.000 0.896 84 L HN 0.319 nan 8.230 nan 0.000 0.433 85 A N -0.220 122.533 122.820 -0.112 0.000 1.883 85 A HA -0.248 4.072 4.320 0.000 0.000 0.217 85 A C 2.484 180.029 177.584 -0.065 0.000 1.186 85 A CA 1.755 53.740 52.037 -0.087 0.000 0.624 85 A CB -0.569 18.289 19.000 -0.237 0.000 0.822 85 A HN 0.295 nan 8.150 nan 0.000 0.444 86 R N -0.535 119.898 120.500 -0.112 0.000 2.066 86 R HA -0.064 4.276 4.340 0.000 0.000 0.232 86 R C 2.072 178.356 176.300 -0.026 0.000 1.131 86 R CA 1.603 57.665 56.100 -0.062 0.000 0.955 86 R CB -0.440 29.813 30.300 -0.077 0.000 0.851 86 R HN 0.613 nan 8.270 nan 0.000 0.432 87 I N 0.017 120.570 120.570 -0.029 0.000 2.208 87 I HA -0.297 3.873 4.170 0.000 0.000 0.245 87 I C 2.180 178.301 176.117 0.008 0.000 1.097 87 I CA 1.572 62.867 61.300 -0.009 0.000 1.363 87 I CB -0.427 37.566 38.000 -0.012 0.000 1.051 87 I HN 0.203 nan 8.210 nan 0.000 0.413 88 T N 1.209 115.771 114.554 0.012 0.000 2.674 88 T HA -0.112 4.238 4.350 0.000 0.000 0.265 88 T C 1.993 176.720 174.700 0.045 0.000 1.039 88 T CA 1.173 63.291 62.100 0.031 0.000 1.150 88 T CB -0.108 68.786 68.868 0.043 0.000 0.864 88 T HN 0.110 nan 8.240 nan 0.000 0.427 89 I N 1.329 121.927 120.570 0.046 0.000 2.163 89 I HA -0.157 4.013 4.170 0.000 0.000 0.243 89 I C 2.753 178.902 176.117 0.054 0.000 1.085 89 I CA 1.251 62.585 61.300 0.056 0.000 1.347 89 I CB -1.500 36.527 38.000 0.044 0.000 1.044 89 I HN 0.245 nan 8.210 nan 0.000 0.408 90 S N 0.696 116.418 115.700 0.036 0.000 2.359 90 S HA -0.157 4.314 4.470 0.000 0.000 0.224 90 S C 2.147 176.777 174.600 0.049 0.000 1.035 90 S CA 1.333 59.554 58.200 0.036 0.000 1.018 90 S CB -0.256 62.956 63.200 0.020 0.000 0.876 90 S HN 0.375 nan 8.310 nan 0.000 0.448 91 L N 0.645 121.894 121.223 0.044 0.000 2.141 91 L HA -0.050 4.291 4.340 0.000 0.000 0.209 91 L C 2.402 179.312 176.870 0.067 0.000 1.094 91 L CA 0.717 55.586 54.840 0.050 0.000 0.763 91 L CB -0.377 41.703 42.059 0.034 0.000 0.908 91 L HN 0.361 nan 8.230 nan 0.000 0.437 92 L N -0.978 120.286 121.223 0.069 0.000 2.156 92 L HA -0.161 4.179 4.340 0.000 0.000 0.208 92 L C 2.358 179.332 176.870 0.172 0.000 1.095 92 L CA 1.646 56.540 54.840 0.090 0.000 0.770 92 L CB -0.417 41.715 42.059 0.122 0.000 0.914 92 L HN 0.227 nan 8.230 nan 0.000 0.439 93 C N -1.103 118.292 119.300 0.158 0.000 2.486 93 C HA -0.076 4.384 4.460 0.000 0.000 0.279 93 C C 2.696 177.789 174.990 0.171 0.000 1.302 93 C CA 0.704 59.834 59.018 0.187 0.000 1.720 93 C CB -0.553 27.259 27.740 0.119 0.000 2.030 93 C HN 0.664 nan 8.230 nan 0.000 0.490 94 Q N -0.058 119.810 119.800 0.113 0.000 2.045 94 Q HA -0.279 4.061 4.340 0.000 0.000 0.206 94 Q C 2.018 178.055 176.000 0.062 0.000 0.991 94 Q CA 2.117 57.967 55.803 0.078 0.000 0.851 94 Q CB -0.485 28.285 28.738 0.052 0.000 0.911 94 Q HN 0.753 nan 8.270 nan 0.000 0.418 95 Y N -0.510 119.748 120.300 -0.070 0.000 2.139 95 Y HA -0.275 4.275 4.550 0.001 0.000 0.282 95 Y C 1.394 177.202 175.900 -0.154 0.000 1.179 95 Y CA 2.102 60.089 58.100 -0.189 0.000 1.161 95 Y CB -0.148 38.077 38.460 -0.391 0.000 0.970 95 Y HN 0.209 nan 8.280 nan 0.000 0.511 96 F N -0.560 119.548 119.950 0.264 0.000 2.776 96 F HA 0.038 4.566 4.527 0.001 0.000 0.300 96 F C 0.457 176.331 175.800 0.123 0.000 1.116 96 F CA 0.525 58.651 58.000 0.210 0.000 1.375 96 F CB 0.397 39.528 39.000 0.218 0.000 1.109 96 F HN -0.029 nan 8.300 nan 0.000 0.585 97 D N 1.103 121.646 120.400 0.238 0.000 2.995 97 D HA -0.129 4.511 4.640 0.000 0.000 0.219 97 D C -0.382 176.007 176.300 0.148 0.000 1.090 97 D CA 0.395 54.489 54.000 0.156 0.000 0.816 97 D CB -1.425 39.465 40.800 0.149 0.000 1.091 97 D HN 0.191 nan 8.370 nan 0.000 0.440 98 I N 1.283 121.945 120.570 0.153 0.000 2.321 98 I HA 0.118 4.288 4.170 0.000 0.000 0.291 98 I C 0.970 177.132 176.117 0.075 0.000 0.998 98 I CA -0.481 60.887 61.300 0.113 0.000 1.227 98 I CB 1.080 39.154 38.000 0.122 0.000 1.368 98 I HN -0.175 nan 8.210 nan 0.000 0.466 99 E N 5.903 126.135 120.200 0.052 0.000 2.383 99 E HA 0.117 4.467 4.350 0.000 0.000 0.257 99 E C -0.762 175.854 176.600 0.027 0.000 1.079 99 E CA -0.142 56.279 56.400 0.035 0.000 0.934 99 E CB 0.626 30.341 29.700 0.025 0.000 0.978 99 E HN 0.271 nan 8.360 nan 0.000 0.462 100 L N 5.394 126.633 121.223 0.027 0.000 2.334 100 L HA 0.389 4.729 4.340 0.000 0.000 0.270 100 L C -1.543 175.335 176.870 0.012 0.000 1.018 100 L CA -1.705 53.147 54.840 0.019 0.000 0.811 100 L CB 0.643 42.716 42.059 0.024 0.000 1.271 100 L HN 0.453 nan 8.230 nan 0.000 0.443 101 P HA 0.047 nan 4.420 nan 0.000 0.302 101 P C -0.597 176.707 177.300 0.006 0.000 1.301 101 P CA 0.055 63.158 63.100 0.005 0.000 0.770 101 P CB 0.578 32.280 31.700 0.003 0.000 1.458 102 D N -2.599 117.803 120.400 0.004 0.000 2.949 102 D HA 0.379 5.019 4.640 0.000 0.000 0.247 102 D C -0.220 176.080 176.300 0.001 0.000 1.552 102 D CA 0.163 54.164 54.000 0.003 0.000 1.231 102 D CB 0.254 41.056 40.800 0.003 0.000 0.990 102 D HN 0.170 nan 8.370 nan 0.000 0.270 113 V N 2.886 122.810 119.914 0.017 0.000 2.525 113 V HA 0.689 4.809 4.120 0.000 0.000 0.299 113 V C -1.479 174.568 176.094 -0.077 0.000 1.034 113 V CA -1.078 61.209 62.300 -0.021 0.000 0.863 113 V CB 1.034 32.845 31.823 -0.019 0.000 0.999 113 V HN 0.928 nan 8.190 nan 0.000 0.423 114 I N 8.028 128.537 120.570 -0.101 0.000 2.330 114 I HA 0.510 4.680 4.170 0.000 0.000 0.289 114 I C -0.426 175.563 176.117 -0.212 0.000 1.001 114 I CA -0.400 60.772 61.300 -0.214 0.000 1.193 114 I CB 1.203 39.158 38.000 -0.075 0.000 1.345 114 I HN 0.504 nan 8.210 nan 0.000 0.461 115 L N 6.768 127.792 121.223 -0.332 0.000 2.409 115 L HA 0.574 4.914 4.340 0.000 0.000 0.272 115 L C -0.145 176.611 176.870 -0.189 0.000 0.980 115 L CA -0.596 54.129 54.840 -0.191 0.000 0.826 115 L CB 2.146 44.129 42.059 -0.126 0.000 1.268 115 L HN 0.453 nan 8.230 nan 0.000 0.407 116 R N 1.626 122.077 120.500 -0.083 0.000 2.795 116 R HA 0.309 4.649 4.340 0.000 0.000 0.275 116 R C -0.997 175.303 176.300 -0.000 0.000 0.981 116 R CA -0.907 55.188 56.100 -0.008 0.000 0.917 116 R CB 1.856 32.173 30.300 0.029 0.000 1.202 116 R HN 0.640 nan 8.270 nan 0.000 0.469 117 D N 1.790 122.224 120.400 0.057 0.000 2.704 117 D HA -0.203 4.437 4.640 0.000 0.000 0.232 117 D C 1.133 177.361 176.300 -0.121 0.000 1.183 117 D CA 0.641 54.654 54.000 0.022 0.000 0.647 117 D CB -0.729 40.035 40.800 -0.061 0.000 1.013 117 D HN 0.529 nan 8.370 nan 0.000 0.415 118 I N -0.124 120.452 120.570 0.010 0.000 2.361 118 I HA -0.292 3.878 4.170 0.000 0.000 0.251 118 I C 2.355 178.453 176.117 -0.031 0.000 1.133 118 I CA 1.457 62.744 61.300 -0.022 0.000 1.413 118 I CB -0.382 37.608 38.000 -0.016 0.000 1.073 118 I HN 0.367 nan 8.210 nan 0.000 0.424 119 H N 0.306 119.370 119.070 -0.011 0.000 2.521 119 H HA -0.035 4.522 4.556 0.002 0.000 0.286 119 H C 1.965 177.352 175.328 0.099 0.000 1.034 119 H CA 0.820 56.849 56.048 -0.032 0.000 1.278 119 H CB -0.520 29.158 29.762 -0.141 0.000 1.386 119 H HN 0.277 nan 8.280 nan 0.000 0.567 120 L N 0.156 121.112 121.223 -0.444 0.000 2.201 120 L HA -0.055 4.285 4.340 0.000 0.000 0.212 120 L C 1.800 178.612 176.870 -0.097 0.000 1.105 120 L CA 1.413 56.135 54.840 -0.197 0.000 0.775 120 L CB -0.155 41.737 42.059 -0.278 0.000 0.913 120 L HN 0.472 nan 8.230 nan 0.000 0.440 121 E N -0.747 119.405 120.200 -0.081 0.000 2.290 121 E HA 0.164 4.514 4.350 0.000 0.000 0.199 121 E C 0.202 176.768 176.600 -0.058 0.000 0.912 121 E CA 0.073 56.433 56.400 -0.067 0.000 0.924 121 E CB 0.728 30.402 29.700 -0.044 0.000 0.901 121 E HN 0.246 nan 8.360 nan 0.000 0.487 122 R N 1.080 121.606 120.500 0.043 0.000 2.510 122 R HA 0.339 4.679 4.340 0.000 0.000 0.287 122 R C -1.139 175.307 176.300 0.244 0.000 1.084 122 R CA -0.347 55.892 56.100 0.231 0.000 0.934 122 R CB 1.626 32.044 30.300 0.196 0.000 1.201 122 R HN -0.037 nan 8.270 nan 0.000 0.431 123 L N 3.428 124.938 121.223 0.478 0.000 2.485 123 L HA 0.191 4.532 4.340 0.000 0.000 0.279 123 L C -0.218 176.597 176.870 -0.092 0.000 1.124 123 L CA -0.178 54.732 54.840 0.118 0.000 0.888 123 L CB 0.459 42.692 42.059 0.290 0.000 1.217 123 L HN 0.704 nan 8.230 nan 0.000 0.464 124 C N 4.256 123.323 119.300 -0.389 0.000 2.717 124 C HA 0.330 4.790 4.460 0.000 0.000 0.306 124 C C 0.395 175.085 174.990 -0.502 0.000 1.225 124 C CA -1.008 57.502 59.018 -0.846 0.000 1.658 124 C CB -1.327 25.680 27.740 -1.223 0.000 1.714 124 C HN 0.453 nan 8.230 nan 0.000 0.463 125 F N 2.046 121.967 119.950 -0.049 0.000 2.578 125 F HA 0.270 4.797 4.527 -0.000 0.000 0.376 125 F C 1.099 177.055 175.800 0.259 0.000 1.085 125 F CA 1.112 59.190 58.000 0.130 0.000 1.260 125 F CB 0.630 39.729 39.000 0.165 0.000 1.095 125 F HN 0.369 nan 8.300 nan 0.000 0.573 126 S N 1.301 117.216 115.700 0.358 0.000 2.548 126 S HA 0.462 4.932 4.470 0.000 0.000 0.286 126 S C -0.766 173.853 174.600 0.032 0.000 1.098 126 S CA -0.952 57.402 58.200 0.257 0.000 0.930 126 S CB 1.926 65.322 63.200 0.328 0.000 1.070 126 S HN 0.513 nan 8.310 nan 0.000 0.480 127 S N 1.366 117.027 115.700 -0.065 0.000 2.498 127 S HA 0.509 4.979 4.470 0.000 0.000 0.324 127 S C -0.636 173.736 174.600 -0.380 0.000 1.071 127 S CA -0.468 57.614 58.200 -0.197 0.000 1.113 127 S CB -0.520 62.637 63.200 -0.072 0.000 0.976 127 S HN 0.771 nan 8.310 nan 0.000 0.462 128 C N 5.742 124.587 119.300 -0.758 0.000 2.355 128 C HA 0.579 5.039 4.460 0.000 0.000 0.332 128 C C -0.128 174.465 174.990 -0.661 0.000 1.255 128 C CA -1.015 57.488 59.018 -0.858 0.000 1.792 128 C CB 0.697 27.539 27.740 -1.496 0.000 2.300 128 C HN 0.798 nan 8.230 nan 0.000 0.515 129 K N 2.416 122.608 120.400 -0.348 0.000 2.235 129 K HA 0.789 5.109 4.320 0.000 0.000 0.266 129 K C -0.440 176.102 176.600 -0.098 0.000 0.980 129 K CA -0.028 56.149 56.287 -0.182 0.000 0.849 129 K CB 1.656 34.104 32.500 -0.088 0.000 1.098 129 K HN 0.763 nan 8.250 nan 0.000 0.445 130 A N 3.362 126.179 122.820 -0.005 0.000 2.530 130 A HA 0.676 4.997 4.320 0.000 0.000 0.288 130 A C -1.324 176.348 177.584 0.147 0.000 1.172 130 A CA -0.920 51.175 52.037 0.097 0.000 0.733 130 A CB 1.257 20.362 19.000 0.174 0.000 1.320 130 A HN 0.654 nan 8.150 nan 0.000 0.419 131 L N 1.353 122.693 121.223 0.195 0.000 2.294 131 L HA 0.318 4.658 4.340 0.000 0.000 0.283 131 L C -1.123 175.896 176.870 0.248 0.000 1.015 131 L CA -0.511 54.461 54.840 0.221 0.000 0.831 131 L CB 1.276 43.460 42.059 0.208 0.000 1.217 131 L HN 0.830 nan 8.230 nan 0.000 0.420 132 Y N 5.145 125.502 120.300 0.095 0.000 2.480 132 Y HA 0.364 4.911 4.550 -0.006 0.000 0.341 132 Y C -0.410 175.554 175.900 0.107 0.000 1.031 132 Y CA -0.234 57.880 58.100 0.024 0.000 1.295 132 Y CB 1.113 39.542 38.460 -0.052 0.000 1.162 132 Y HN 0.298 nan 8.280 nan 0.000 0.523 133 V N 6.945 126.751 119.914 -0.181 0.000 2.487 133 V HA 0.731 4.851 4.120 0.000 0.000 0.298 133 V C -1.021 174.887 176.094 -0.310 0.000 1.028 133 V CA 0.044 62.281 62.300 -0.105 0.000 0.860 133 V CB 1.359 33.251 31.823 0.115 0.000 0.991 133 V HN 0.884 nan 8.190 nan 0.000 0.427 134 S N 5.100 120.685 115.700 -0.192 0.000 2.568 134 S HA 0.809 5.279 4.470 0.000 0.000 0.302 134 S C -0.757 173.828 174.600 -0.024 0.000 1.082 134 S CA -0.877 57.258 58.200 -0.109 0.000 1.009 134 S CB 2.036 65.251 63.200 0.025 0.000 1.069 134 S HN 0.983 nan 8.310 nan 0.000 0.500 135 K N 0.632 121.019 120.400 -0.021 0.000 2.571 135 K HA 0.227 4.547 4.320 0.000 0.000 0.252 135 K C -1.248 175.347 176.600 -0.008 0.000 0.956 135 K CA -0.507 55.731 56.287 -0.083 0.000 0.822 135 K CB 0.550 33.028 32.500 -0.036 0.000 1.286 135 K HN 0.913 nan 8.250 nan 0.000 0.439 136 H N 1.695 120.785 119.070 0.032 0.000 2.756 136 H HA -0.214 4.340 4.556 -0.002 0.000 0.315 136 H C 0.793 176.144 175.328 0.038 0.000 1.210 136 H CA 1.612 57.678 56.048 0.029 0.000 1.150 136 H CB -1.270 28.500 29.762 0.014 0.000 1.463 136 H HN 1.172 nan 8.280 nan 0.000 0.427 137 G N -0.502 108.372 108.800 0.124 0.000 2.435 137 G HA2 -0.358 3.602 3.960 0.000 0.000 0.245 137 G HA3 -0.358 3.602 3.960 0.000 0.000 0.245 137 G C 0.476 175.463 174.900 0.145 0.000 1.073 137 G CA 0.485 45.663 45.100 0.130 0.000 0.638 137 G HN 0.566 nan 8.290 nan 0.000 0.521 138 N N 0.419 119.184 118.700 0.108 0.000 2.503 138 N HA 0.533 5.273 4.740 0.000 0.000 0.267 138 N C -0.427 175.107 175.510 0.039 0.000 1.214 138 N CA 0.848 53.932 53.050 0.056 0.000 0.959 138 N CB 0.847 39.332 38.487 -0.004 0.000 1.142 138 N HN 0.672 nan 8.380 nan 0.000 0.455 139 Y N -1.816 118.374 120.300 -0.183 0.000 2.562 139 Y HA 0.563 5.105 4.550 -0.013 0.000 0.345 139 Y C -0.753 174.922 175.900 -0.374 0.000 1.045 139 Y CA -0.936 56.929 58.100 -0.392 0.000 1.028 139 Y CB 1.484 39.561 38.460 -0.637 0.000 1.297 139 Y HN 0.312 nan 8.280 nan 0.000 0.463 140 T N 3.637 117.960 114.554 -0.386 0.000 2.909 140 T HA 0.654 5.004 4.350 0.000 0.000 0.299 140 T C -1.759 172.715 174.700 -0.377 0.000 1.073 140 T CA -0.744 61.077 62.100 -0.465 0.000 0.999 140 T CB 0.936 69.499 68.868 -0.508 0.000 1.098 140 T HN 0.801 nan 8.240 nan 0.000 0.477 141 L N 4.109 125.122 121.223 -0.349 0.000 2.295 141 L HA 0.608 4.948 4.340 0.000 0.000 0.285 141 L C -0.884 175.825 176.870 -0.268 0.000 1.035 141 L CA -0.820 53.912 54.840 -0.181 0.000 0.806 141 L CB 1.117 43.163 42.059 -0.022 0.000 1.214 141 L HN 0.601 nan 8.230 nan 0.000 0.426 142 F N 3.181 123.151 119.950 0.033 0.000 2.444 142 F HA 0.371 4.900 4.527 0.003 0.000 0.342 142 F C 0.183 176.016 175.800 0.056 0.000 1.121 142 F CA -0.617 57.406 58.000 0.039 0.000 0.997 142 F CB 1.569 40.581 39.000 0.021 0.000 1.130 142 F HN 0.263 nan 8.300 nan 0.000 0.454 143 L N 4.072 125.437 121.223 0.237 0.000 2.410 143 L HA 0.137 4.478 4.340 0.000 0.000 0.273 143 L C 0.652 177.597 176.870 0.124 0.000 1.144 143 L CA 0.554 55.485 54.840 0.152 0.000 0.863 143 L CB 1.193 43.339 42.059 0.145 0.000 1.140 143 L HN 0.848 nan 8.230 nan 0.000 0.463 144 E N 1.780 122.022 120.200 0.070 0.000 2.330 144 E HA 0.060 4.410 4.350 0.000 0.000 0.200 144 E C -0.688 175.919 176.600 0.013 0.000 0.922 144 E CA 0.119 56.545 56.400 0.044 0.000 0.935 144 E CB 0.835 30.556 29.700 0.035 0.000 0.917 144 E HN 0.572 nan 8.360 nan 0.000 0.491 145 D N -0.424 119.965 120.400 -0.019 0.000 2.836 145 D HA 0.276 4.916 4.640 0.000 0.000 0.215 145 D C -1.859 174.387 176.300 -0.090 0.000 1.255 145 D CA -0.480 53.494 54.000 -0.043 0.000 0.822 145 D CB 1.666 42.436 40.800 -0.051 0.000 1.656 145 D HN -0.023 nan 8.370 nan 0.000 0.511 146 I N 2.423 122.952 120.570 -0.068 0.000 2.418 146 I HA 0.423 4.593 4.170 0.000 0.000 0.287 146 I C -1.183 174.874 176.117 -0.099 0.000 1.008 146 I CA -0.654 60.592 61.300 -0.090 0.000 1.104 146 I CB 0.990 39.000 38.000 0.016 0.000 1.264 146 I HN 0.189 nan 8.210 nan 0.000 0.438 147 K N 9.220 129.548 120.400 -0.120 0.000 2.354 147 K HA 0.516 4.837 4.320 0.000 0.000 0.257 147 K C -2.623 173.906 176.600 -0.119 0.000 1.062 147 K CA -1.849 54.358 56.287 -0.133 0.000 0.971 147 K CB 1.099 33.540 32.500 -0.098 0.000 1.305 147 K HN 0.302 nan 8.250 nan 0.000 0.449 148 P HA 0.043 nan 4.420 nan 0.000 0.268 148 P C -0.879 176.358 177.300 -0.105 0.000 1.205 148 P CA 0.039 62.994 63.100 -0.241 0.000 0.771 148 P CB 0.589 31.591 31.700 -1.164 0.000 0.858 149 L N 2.380 123.757 121.223 0.256 0.000 2.322 149 L HA 0.404 4.744 4.340 0.000 0.000 0.281 149 L C 0.476 177.591 176.870 0.409 0.000 1.014 149 L CA -0.877 54.117 54.840 0.256 0.000 0.815 149 L CB 1.376 43.566 42.059 0.218 0.000 1.247 149 L HN 0.248 nan 8.230 nan 0.000 0.421 150 D N 1.336 121.922 120.400 0.309 0.000 2.424 150 D HA 0.067 4.707 4.640 0.000 0.000 0.244 150 D C 1.033 177.442 176.300 0.180 0.000 1.134 150 D CA 0.095 54.263 54.000 0.280 0.000 0.881 150 D CB 1.238 42.137 40.800 0.164 0.000 1.191 150 D HN 0.422 nan 8.370 nan 0.000 0.445 151 L N 3.680 125.011 121.223 0.180 0.000 2.012 151 L HA -0.199 4.141 4.340 0.000 0.000 0.210 151 L C 2.212 179.059 176.870 -0.039 0.000 1.073 151 L CA 1.441 56.340 54.840 0.098 0.000 0.748 151 L CB -0.316 41.767 42.059 0.039 0.000 0.891 151 L HN 0.547 nan 8.230 nan 0.000 0.431 152 V N -4.333 115.556 119.914 -0.041 0.000 2.343 152 V HA -0.221 3.899 4.120 0.000 0.000 0.247 152 V C 2.367 178.398 176.094 -0.106 0.000 1.051 152 V CA 2.050 64.296 62.300 -0.089 0.000 1.036 152 V CB -0.830 30.959 31.823 -0.057 0.000 0.654 152 V HN 0.337 nan 8.190 nan 0.000 0.451 153 S N 0.187 115.854 115.700 -0.055 0.000 2.423 153 S HA -0.063 4.407 4.470 0.000 0.000 0.231 153 S C 1.909 176.444 174.600 -0.109 0.000 1.014 153 S CA 1.476 59.642 58.200 -0.056 0.000 0.965 153 S CB -0.132 63.069 63.200 0.000 0.000 0.785 153 S HN 0.509 nan 8.310 nan 0.000 0.495 154 V N 1.560 121.382 119.914 -0.154 0.000 2.323 154 V HA -0.071 4.049 4.120 0.000 0.000 0.244 154 V C 1.989 177.858 176.094 -0.374 0.000 1.041 154 V CA 1.325 63.461 62.300 -0.273 0.000 1.025 154 V CB -0.433 31.111 31.823 -0.465 0.000 0.656 154 V HN 0.430 nan 8.190 nan 0.000 0.451 155 I N -0.301 119.980 120.570 -0.483 0.000 2.252 155 I HA -0.231 3.939 4.170 0.000 0.000 0.245 155 I C 2.725 178.521 176.117 -0.534 0.000 1.102 155 I CA 1.696 62.474 61.300 -0.870 0.000 1.385 155 I CB -0.368 37.115 38.000 -0.861 0.000 1.064 155 I HN 0.302 nan 8.210 nan 0.000 0.414 156 S N 0.216 115.738 115.700 -0.296 0.000 2.353 156 S HA -0.232 4.238 4.470 0.000 0.000 0.222 156 S C 2.015 176.540 174.600 -0.125 0.000 1.035 156 S CA 2.345 60.447 58.200 -0.164 0.000 1.025 156 S CB -0.415 62.718 63.200 -0.111 0.000 0.902 156 S HN 0.432 nan 8.310 nan 0.000 0.440 157 T N 1.733 116.209 114.554 -0.130 0.000 3.052 157 T HA 0.024 4.374 4.350 0.000 0.000 0.270 157 T C 0.754 175.417 174.700 -0.061 0.000 1.147 157 T CA 0.964 63.013 62.100 -0.086 0.000 1.089 157 T CB -0.429 68.388 68.868 -0.084 0.000 0.875 157 T HN 0.473 nan 8.240 nan 0.000 0.541 158 I N 1.200 121.722 120.570 -0.079 0.000 2.997 158 I HA 0.331 4.501 4.170 0.000 0.000 0.329 158 I C -0.206 175.970 176.117 0.099 0.000 1.367 158 I CA -0.284 61.039 61.300 0.039 0.000 0.902 158 I CB 0.285 38.377 38.000 0.154 0.000 2.104 158 I HN -0.023 nan 8.210 nan 0.000 0.581 177 C N -0.208 119.026 119.300 -0.111 0.000 2.319 177 C HA 0.301 4.761 4.460 0.000 0.000 0.350 177 C C 0.947 175.841 174.990 -0.160 0.000 1.326 177 C CA -0.584 58.372 59.018 -0.104 0.000 1.737 177 C CB -1.462 26.244 27.740 -0.057 0.000 1.988 177 C HN 0.526 nan 8.230 nan 0.000 0.582 178 D N 1.581 121.797 120.400 -0.307 0.000 2.092 178 D HA -0.156 4.484 4.640 0.000 0.000 0.193 178 D C 1.994 178.025 176.300 -0.448 0.000 0.994 178 D CA 1.246 54.897 54.000 -0.582 0.000 0.828 178 D CB -0.144 39.913 40.800 -1.237 0.000 0.963 178 D HN 0.591 nan 8.370 nan 0.000 0.450 179 L N 1.088 122.128 121.223 -0.305 0.000 2.012 179 L HA -0.188 4.152 4.340 0.000 0.000 0.210 179 L C 1.842 178.742 176.870 0.049 0.000 1.073 179 L CA 1.416 56.266 54.840 0.016 0.000 0.748 179 L CB -0.207 41.874 42.059 0.037 0.000 0.891 179 L HN -0.006 nan 8.230 nan 0.000 0.431 180 N N 0.017 118.712 118.700 -0.008 0.000 2.188 180 N HA -0.184 4.556 4.740 0.000 0.000 0.184 180 N C 1.482 177.022 175.510 0.050 0.000 1.018 180 N CA 1.856 54.916 53.050 0.016 0.000 0.858 180 N CB -0.695 37.787 38.487 -0.009 0.000 0.989 180 N HN 0.586 nan 8.380 nan 0.000 0.426 181 N N 0.644 119.361 118.700 0.028 0.000 2.166 181 N HA -0.032 4.708 4.740 0.000 0.000 0.186 181 N C 1.665 177.252 175.510 0.128 0.000 1.019 181 N CA 0.749 53.835 53.050 0.061 0.000 0.856 181 N CB 0.022 38.522 38.487 0.021 0.000 0.993 181 N HN 0.075 nan 8.380 nan 0.000 0.426 182 S N 0.948 116.750 115.700 0.170 0.000 2.382 182 S HA -0.003 4.467 4.470 0.000 0.000 0.228 182 S C 1.956 176.720 174.600 0.273 0.000 1.027 182 S CA 0.749 59.102 58.200 0.255 0.000 0.991 182 S CB -0.128 63.292 63.200 0.367 0.000 0.823 182 S HN 0.235 nan 8.310 nan 0.000 0.469 183 L N 0.746 122.117 121.223 0.246 0.000 2.093 183 L HA -0.056 4.284 4.340 0.000 0.000 0.208 183 L C 2.290 179.364 176.870 0.340 0.000 1.085 183 L CA 0.723 55.727 54.840 0.274 0.000 0.755 183 L CB -0.715 41.407 42.059 0.104 0.000 0.904 183 L HN 0.188 nan 8.230 nan 0.000 0.435 184 V N 0.034 120.098 119.914 0.250 0.000 2.270 184 V HA -0.303 3.818 4.120 0.000 0.000 0.245 184 V C 2.039 178.297 176.094 0.272 0.000 1.043 184 V CA 2.113 64.562 62.300 0.249 0.000 1.014 184 V CB -0.530 31.384 31.823 0.152 0.000 0.645 184 V HN 0.379 nan 8.190 nan 0.000 0.447 185 D N 0.163 120.697 120.400 0.224 0.000 2.160 185 D HA -0.235 4.405 4.640 0.000 0.000 0.189 185 D C 1.954 178.406 176.300 0.254 0.000 1.003 185 D CA 2.090 56.215 54.000 0.209 0.000 0.846 185 D CB -0.292 40.617 40.800 0.183 0.000 0.949 185 D HN 0.416 nan 8.370 nan 0.000 0.446 186 I N -0.606 120.150 120.570 0.309 0.000 2.226 186 I HA -0.252 3.918 4.170 0.000 0.000 0.245 186 I C 1.912 178.211 176.117 0.304 0.000 1.100 186 I CA 0.722 62.209 61.300 0.311 0.000 1.374 186 I CB -0.189 38.048 38.000 0.395 0.000 1.057 186 I HN 0.005 nan 8.210 nan 0.000 0.413 187 F N 1.435 121.608 119.950 0.372 0.000 2.186 187 F HA -0.161 4.367 4.527 0.001 0.000 0.299 187 F C 2.360 178.338 175.800 0.297 0.000 1.090 187 F CA 1.279 59.517 58.000 0.398 0.000 1.307 187 F CB -0.449 38.813 39.000 0.437 0.000 1.019 187 F HN 0.101 nan 8.300 nan 0.000 0.489 188 N N 0.443 119.382 118.700 0.399 0.000 2.120 188 N HA -0.193 4.547 4.740 0.000 0.000 0.188 188 N C 1.383 177.024 175.510 0.217 0.000 1.024 188 N CA 1.650 54.858 53.050 0.263 0.000 0.852 188 N CB -0.891 37.708 38.487 0.187 0.000 1.003 188 N HN 0.431 nan 8.380 nan 0.000 0.424 189 N N 0.431 119.243 118.700 0.186 0.000 2.244 189 N HA -0.012 4.728 4.740 0.000 0.000 0.183 189 N C 1.594 177.126 175.510 0.036 0.000 1.016 189 N CA 0.403 53.523 53.050 0.117 0.000 0.866 189 N CB -0.046 38.521 38.487 0.133 0.000 0.980 189 N HN 0.165 nan 8.380 nan 0.000 0.430 190 L N 0.491 121.736 121.223 0.036 0.000 2.217 190 L HA -0.037 4.303 4.340 0.000 0.000 0.211 190 L C 1.770 178.777 176.870 0.228 0.000 1.107 190 L CA 0.711 55.493 54.840 -0.097 0.000 0.783 190 L CB -0.206 41.754 42.059 -0.166 0.000 0.919 190 L HN 0.216 nan 8.230 nan 0.000 0.442 191 I N -0.737 120.089 120.570 0.428 0.000 2.500 191 I HA -0.192 3.978 4.170 0.000 0.000 0.252 191 I C 2.432 178.699 176.117 0.249 0.000 1.142 191 I CA 0.650 62.229 61.300 0.465 0.000 1.451 191 I CB -0.166 38.056 38.000 0.370 0.000 1.093 191 I HN 0.151 nan 8.210 nan 0.000 0.430 192 E N 1.411 121.712 120.200 0.169 0.000 2.085 192 E HA -0.236 4.114 4.350 0.000 0.000 0.194 192 E C 2.188 178.837 176.600 0.080 0.000 0.994 192 E CA 1.809 58.272 56.400 0.106 0.000 0.801 192 E CB -0.082 29.667 29.700 0.083 0.000 0.743 192 E HN 0.374 nan 8.360 nan 0.000 0.453 193 M N -0.484 119.149 119.600 0.056 0.000 2.288 193 M HA 0.005 4.485 4.480 0.000 0.000 0.266 193 M C 2.049 178.405 176.300 0.094 0.000 1.072 193 M CA 1.192 56.517 55.300 0.042 0.000 1.132 193 M CB -0.052 32.508 32.600 -0.066 0.000 1.386 193 M HN 0.080 nan 8.290 nan 0.000 0.432 194 N N 1.008 119.779 118.700 0.118 0.000 2.092 194 N HA -0.181 4.559 4.740 0.000 0.000 0.189 194 N C 1.744 177.295 175.510 0.069 0.000 1.040 194 N CA 1.559 54.631 53.050 0.035 0.000 0.845 194 N CB -0.091 38.396 38.487 -0.001 0.000 1.017 194 N HN 0.281 nan 8.380 nan 0.000 0.426 195 R N -0.002 120.571 120.500 0.122 0.000 2.152 195 R HA -0.092 4.248 4.340 0.000 0.000 0.232 195 R C -0.159 176.176 176.300 0.059 0.000 1.117 195 R CA 1.222 57.378 56.100 0.093 0.000 0.981 195 R CB -0.765 29.597 30.300 0.104 0.000 0.870 195 R HN 0.253 nan 8.270 nan 0.000 0.451 196 D N 2.376 122.810 120.400 0.057 0.000 2.349 196 D HA -0.068 4.572 4.640 0.000 0.000 0.266 196 D C 0.406 176.721 176.300 0.026 0.000 1.293 196 D CA -0.087 53.937 54.000 0.039 0.000 0.926 196 D CB 0.845 41.669 40.800 0.040 0.000 1.090 196 D HN 0.513 nan 8.370 nan 0.000 0.502 197 E N 2.996 123.207 120.200 0.019 0.000 2.526 197 E HA -0.134 4.216 4.350 0.000 0.000 0.198 197 E C 1.177 177.779 176.600 0.004 0.000 1.091 197 E CA 0.222 56.627 56.400 0.008 0.000 0.880 197 E CB 0.154 29.858 29.700 0.007 0.000 0.873 197 E HN 0.418 nan 8.360 nan 0.000 0.527 198 K N 0.960 121.366 120.400 0.010 0.000 2.168 198 K HA -0.008 4.312 4.320 0.000 0.000 0.201 198 K C 0.608 177.214 176.600 0.010 0.000 1.049 198 K CA 0.055 56.347 56.287 0.009 0.000 0.974 198 K CB 0.151 32.659 32.500 0.013 0.000 0.792 198 K HN 0.011 nan 8.250 nan 0.000 0.463 199 N N 1.051 119.761 118.700 0.018 0.000 2.518 199 N HA 0.005 4.745 4.740 0.000 0.000 0.266 199 N C 0.553 176.074 175.510 0.020 0.000 1.196 199 N CA 0.304 53.370 53.050 0.028 0.000 0.947 199 N CB 0.972 39.483 38.487 0.040 0.000 1.098 199 N HN -0.022 nan 8.380 nan 0.000 0.450 200 R N 1.431 121.947 120.500 0.026 0.000 2.148 200 R HA -0.010 4.330 4.340 0.000 0.000 0.227 200 R C 0.087 176.374 176.300 -0.022 0.000 1.103 200 R CA 0.518 56.616 56.100 -0.004 0.000 0.983 200 R CB -0.196 30.101 30.300 -0.005 0.000 0.874 200 R HN 0.546 nan 8.270 nan 0.000 0.451 201 F N 1.731 121.599 119.950 -0.136 0.000 2.506 201 F HA 0.177 4.705 4.527 0.003 0.000 0.371 201 F C -0.477 175.197 175.800 -0.211 0.000 1.078 201 F CA -0.064 57.815 58.000 -0.202 0.000 1.195 201 F CB 0.441 39.302 39.000 -0.232 0.000 1.099 201 F HN -0.369 nan 8.300 nan 0.000 0.548 202 K N 5.978 125.808 120.400 -0.950 0.000 2.443 202 K HA 0.327 4.647 4.320 0.000 0.000 0.252 202 K C 0.104 176.129 176.600 -0.958 0.000 0.933 202 K CA -0.524 55.271 56.287 -0.820 0.000 0.792 202 K CB 1.151 33.445 32.500 -0.343 0.000 1.185 202 K HN 0.552 nan 8.250 nan 0.000 0.425 203 F N 0.521 120.104 119.950 -0.612 0.000 2.069 203 F HA -0.233 4.294 4.527 0.001 0.000 0.298 203 F C 2.116 177.902 175.800 -0.023 0.000 1.113 203 F CA 1.220 59.099 58.000 -0.202 0.000 1.214 203 F CB -0.029 39.011 39.000 0.067 0.000 0.978 203 F HN 0.392 nan 8.300 nan 0.000 0.474 204 V N 0.312 120.303 119.914 0.127 0.000 2.867 204 V HA -0.225 3.895 4.120 0.000 0.000 0.260 204 V C 1.642 177.627 176.094 -0.181 0.000 1.099 204 V CA 1.814 64.103 62.300 -0.019 0.000 1.122 204 V CB -0.468 31.348 31.823 -0.013 0.000 0.708 204 V HN 0.275 nan 8.190 nan 0.000 0.490 205 K N -0.444 119.846 120.400 -0.183 0.000 2.372 205 K HA 0.291 4.611 4.320 0.000 0.000 0.200 205 K C 0.378 176.866 176.600 -0.186 0.000 1.022 205 K CA -0.255 55.912 56.287 -0.200 0.000 1.125 205 K CB 0.309 32.690 32.500 -0.199 0.000 0.855 205 K HN 0.410 nan 8.250 nan 0.000 0.524 206 L N 0.616 121.756 121.223 -0.138 0.000 2.466 206 L HA 0.145 4.485 4.340 0.000 0.000 0.257 206 L C 1.540 178.349 176.870 -0.103 0.000 1.189 206 L CA -0.045 54.728 54.840 -0.111 0.000 0.813 206 L CB 0.577 42.606 42.059 -0.050 0.000 1.118 206 L HN 0.019 nan 8.230 nan 0.000 0.471 207 I N -0.599 119.885 120.570 -0.144 0.000 2.867 207 I HA -0.121 4.049 4.170 0.000 0.000 0.265 207 I C 2.004 178.196 176.117 0.124 0.000 1.162 207 I CA 0.051 61.337 61.300 -0.023 0.000 1.471 207 I CB -0.178 37.822 38.000 -0.000 0.000 1.123 207 I HN 0.649 nan 8.210 nan 0.000 0.440 208 H N 0.896 120.124 119.070 0.264 0.000 2.153 208 H HA -0.322 4.234 4.556 -0.001 0.000 0.230 208 H C 0.321 175.774 175.328 0.208 0.000 1.121 208 H CA 1.973 58.153 56.048 0.220 0.000 1.439 208 H CB -1.144 28.726 29.762 0.181 0.000 1.749 208 H HN 0.361 nan 8.280 nan 0.000 0.752 209 Y N 2.356 122.776 120.300 0.200 0.000 2.333 209 Y HA 0.271 4.821 4.550 -0.001 0.000 0.324 209 Y C -1.283 174.724 175.900 0.178 0.000 1.033 209 Y CA -1.316 56.924 58.100 0.234 0.000 1.224 209 Y CB 0.801 39.326 38.460 0.108 0.000 1.120 209 Y HN 0.183 nan 8.280 nan 0.000 0.457 210 D N 5.042 125.405 120.400 -0.061 0.000 2.350 210 D HA 0.122 4.762 4.640 0.000 0.000 0.249 210 D C 1.537 177.739 176.300 -0.163 0.000 1.119 210 D CA -0.235 53.726 54.000 -0.066 0.000 0.886 210 D CB 1.086 41.860 40.800 -0.043 0.000 1.195 210 D HN 0.659 nan 8.370 nan 0.000 0.437 211 I N -1.359 119.203 120.570 -0.014 0.000 2.530 211 I HA -0.254 3.916 4.170 0.000 0.000 0.257 211 I C 1.067 177.175 176.117 -0.015 0.000 1.179 211 I CA 1.066 62.379 61.300 0.022 0.000 1.440 211 I CB -0.606 37.429 38.000 0.059 0.000 1.087 211 I HN 0.309 nan 8.210 nan 0.000 0.440 212 E N 1.600 121.779 120.200 -0.036 0.000 2.268 212 E HA -0.091 4.259 4.350 0.000 0.000 0.195 212 E C 2.276 178.861 176.600 -0.024 0.000 0.995 212 E CA 0.716 57.100 56.400 -0.027 0.000 0.836 212 E CB -0.114 29.561 29.700 -0.041 0.000 0.763 212 E HN 0.578 nan 8.360 nan 0.000 0.491 213 L N 1.315 122.487 121.223 -0.085 0.000 2.005 213 L HA -0.184 4.156 4.340 0.000 0.000 0.207 213 L C 2.559 179.409 176.870 -0.034 0.000 1.072 213 L CA 1.425 56.232 54.840 -0.055 0.000 0.744 213 L CB -0.158 41.791 42.059 -0.183 0.000 0.895 213 L HN 0.063 nan 8.230 nan 0.000 0.433 214 K N -0.051 120.321 120.400 -0.048 0.000 2.113 214 K HA -0.236 4.084 4.320 0.000 0.000 0.208 214 K C 2.076 178.669 176.600 -0.011 0.000 1.047 214 K CA 1.557 57.854 56.287 0.017 0.000 0.928 214 K CB 0.099 32.660 32.500 0.102 0.000 0.716 214 K HN 0.307 nan 8.250 nan 0.000 0.446 215 K N -0.253 120.149 120.400 0.004 0.000 1.984 215 K HA -0.163 4.157 4.320 0.000 0.000 0.209 215 K C 2.085 178.681 176.600 -0.006 0.000 1.046 215 K CA 1.521 57.810 56.287 0.004 0.000 0.934 215 K CB -0.451 32.061 32.500 0.020 0.000 0.717 215 K HN 0.146 nan 8.250 nan 0.000 0.438 216 F N 2.242 122.107 119.950 -0.141 0.000 2.161 216 F HA -0.215 4.311 4.527 -0.001 0.000 0.300 216 F C 2.018 177.679 175.800 -0.230 0.000 1.089 216 F CA 1.008 58.891 58.000 -0.196 0.000 1.282 216 F CB -0.189 38.658 39.000 -0.255 0.000 1.010 216 F HN -0.264 nan 8.300 nan 0.000 0.485 217 V N 0.394 120.154 119.914 -0.256 0.000 2.244 217 V HA -0.312 3.808 4.120 0.000 0.000 0.244 217 V C 2.313 178.237 176.094 -0.282 0.000 1.042 217 V CA 2.278 64.354 62.300 -0.374 0.000 1.006 217 V CB -0.760 30.753 31.823 -0.517 0.000 0.641 217 V HN 0.347 nan 8.190 nan 0.000 0.446 218 Q N -0.592 119.101 119.800 -0.179 0.000 2.368 218 Q HA -0.178 4.162 4.340 0.000 0.000 0.210 218 Q C 1.216 177.137 176.000 -0.132 0.000 0.982 218 Q CA 1.275 57.009 55.803 -0.114 0.000 0.884 218 Q CB -0.081 28.620 28.738 -0.062 0.000 0.933 218 Q HN 0.690 nan 8.270 nan 0.000 0.460 219 D N -0.634 119.648 120.400 -0.198 0.000 2.063 219 D HA -0.059 4.581 4.640 0.000 0.000 0.289 219 D C 1.572 177.745 176.300 -0.211 0.000 1.111 219 D CA 0.157 54.044 54.000 -0.188 0.000 1.023 219 D CB 0.381 41.065 40.800 -0.195 0.000 1.152 219 D HN -0.130 nan 8.370 nan 0.000 0.465 220 Q N -0.518 119.140 119.800 -0.237 0.000 2.181 220 Q HA -0.194 4.146 4.340 0.000 0.000 0.205 220 Q C 1.954 177.841 176.000 -0.187 0.000 0.980 220 Q CA 1.358 57.053 55.803 -0.180 0.000 0.862 220 Q CB -0.323 28.324 28.738 -0.153 0.000 0.905 220 Q HN 0.353 nan 8.270 nan 0.000 0.429 221 Q N 1.109 120.729 119.800 -0.300 0.000 1.916 221 Q HA -0.094 4.246 4.340 0.000 0.000 0.203 221 Q C 1.113 177.050 176.000 -0.105 0.000 0.983 221 Q CA 1.572 57.247 55.803 -0.213 0.000 0.846 221 Q CB -0.173 28.376 28.738 -0.315 0.000 0.909 221 Q HN 0.414 nan 8.270 nan 0.000 0.427 222 K N -0.001 120.332 120.400 -0.112 0.000 3.277 222 K HA 0.148 4.468 4.320 0.000 0.000 0.280 222 K C -0.137 176.438 176.600 -0.041 0.000 1.182 222 K CA 0.124 56.389 56.287 -0.037 0.000 1.219 222 K CB 0.225 32.723 32.500 -0.003 0.000 1.373 222 K HN 0.012 nan 8.250 nan 0.000 0.392 223 V N 0.173 120.057 119.914 -0.049 0.000 3.229 223 V HA 0.092 4.212 4.120 0.000 0.000 0.239 223 V C 0.918 176.998 176.094 -0.022 0.000 1.390 223 V CA -0.227 62.052 62.300 -0.035 0.000 1.231 223 V CB 0.064 31.859 31.823 -0.047 0.000 1.025 223 V HN 0.376 nan 8.190 nan 0.000 0.461 224 L N 0.000 121.207 121.223 -0.027 0.000 2.949 224 L HA 0.000 4.340 4.340 0.000 0.000 0.249 224 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 224 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502