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 1qzr_1_B DATA FIRST_RESID 8 DATA SEQUENCE ASDKYQKISQ LEHILKRPDT YIGSVETQEQ LQWIYDEETD CMIEKNVTIV DATA SEQUENCE PGLFKIFDEI LVNAADNKVR DPSMKRIDVN IHAEEHTIEV KNDGKGIPIE DATA SEQUENCE IHNKENIYIP EMIFGHLLTS SNYDDDEKKV TGGRNGYGAK LCNIFSTEFI DATA SEQUENCE LETADLNVGQ KYVQKWENNM SICHPPKITS YKKGPSYTKV TFKPDLTRFG DATA SEQUENCE MKELDNDILG VMRRRVYDIN GSVRDINVYL NGKSLKIRNF KNYVELYLKS DATA SEQUENCE LEKXXXXXXX XXXXXXXXIP TILYERINNR WEVAFAVSDI SFQQISFVNS DATA SEQUENCE IATTMGGTHV NYITDQIVKK ISEILKKXXX XXVKSFQIKN NMFIFINCLI DATA SEQUENCE ENPAFTSQTK EQLTTRVKDF GSRCEIPLEY INKIMKTDLA TRMFEIAD 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.706 177.584 0.203 0.000 1.274 8 A CA 0.000 52.137 52.037 0.167 0.000 0.836 8 A CB 0.000 19.114 19.000 0.189 0.000 0.831 9 S N 1.000 116.775 115.700 0.126 0.000 2.419 9 S HA -0.138 4.327 4.470 -0.008 0.000 0.235 9 S C 1.242 175.895 174.600 0.088 0.000 1.019 9 S CA 1.646 59.913 58.200 0.111 0.000 0.982 9 S CB -0.263 62.976 63.200 0.064 0.000 0.789 9 S HN 0.606 nan 8.310 nan 0.000 0.490 10 D N 0.488 120.917 120.400 0.048 0.000 2.305 10 D HA 0.037 4.673 4.640 -0.008 0.000 0.206 10 D C 1.811 178.090 176.300 -0.036 0.000 0.974 10 D CA 0.564 54.571 54.000 0.011 0.000 0.871 10 D CB -0.060 40.740 40.800 -0.000 0.000 0.947 10 D HN 0.333 nan 8.370 nan 0.000 0.516 11 K N -0.356 119.989 120.400 -0.091 0.000 2.097 11 K HA -0.095 4.220 4.320 -0.008 0.000 0.205 11 K C -0.145 176.190 176.600 -0.441 0.000 1.050 11 K CA 0.787 56.883 56.287 -0.318 0.000 0.938 11 K CB 0.193 32.402 32.500 -0.485 0.000 0.718 11 K HN 0.037 nan 8.250 nan 0.000 0.442 12 Y N 0.779 121.084 120.300 0.010 0.000 2.352 12 Y HA 0.358 4.903 4.550 -0.008 0.000 0.339 12 Y C -0.491 175.416 175.900 0.011 0.000 0.992 12 Y CA -0.900 57.206 58.100 0.010 0.000 1.100 12 Y CB 1.863 40.328 38.460 0.008 0.000 1.192 12 Y HN -0.093 nan 8.280 nan 0.000 0.458 13 Q N 2.443 122.330 119.800 0.145 0.000 2.375 13 Q HA 0.408 4.744 4.340 -0.008 0.000 0.271 13 Q C -1.248 174.801 176.000 0.080 0.000 1.074 13 Q CA -1.274 54.582 55.803 0.089 0.000 0.808 13 Q CB 3.264 32.036 28.738 0.057 0.000 1.327 13 Q HN 0.557 nan 8.270 nan 0.000 0.441 14 K N 3.342 123.777 120.400 0.060 0.000 2.206 14 K HA 0.596 4.911 4.320 -0.008 0.000 0.264 14 K C -0.882 175.742 176.600 0.041 0.000 0.967 14 K CA -0.401 55.913 56.287 0.044 0.000 0.844 14 K CB 0.822 33.342 32.500 0.032 0.000 1.099 14 K HN 0.638 nan 8.250 nan 0.000 0.441 15 I N -0.230 120.365 120.570 0.042 0.000 3.108 15 I HA 0.526 4.692 4.170 -0.008 0.000 0.312 15 I C -0.198 175.946 176.117 0.043 0.000 1.095 15 I CA -1.043 60.285 61.300 0.048 0.000 1.000 15 I CB 2.024 40.069 38.000 0.075 0.000 1.229 15 I HN 0.628 nan 8.210 nan 0.000 0.454 16 S N 1.719 117.444 115.700 0.042 0.000 2.617 16 S HA 0.267 4.732 4.470 -0.008 0.000 0.269 16 S C 0.663 175.302 174.600 0.065 0.000 1.292 16 S CA -0.368 57.855 58.200 0.038 0.000 1.010 16 S CB 1.597 64.808 63.200 0.019 0.000 0.944 16 S HN 0.836 nan 8.310 nan 0.000 0.536 17 Q N 0.302 120.141 119.800 0.066 0.000 2.112 17 Q HA -0.134 4.202 4.340 -0.008 0.000 0.206 17 Q C 1.924 177.959 176.000 0.059 0.000 0.987 17 Q CA 2.018 57.885 55.803 0.106 0.000 0.858 17 Q CB -0.575 28.227 28.738 0.106 0.000 0.905 17 Q HN 0.737 nan 8.270 nan 0.000 0.420 18 L N 0.174 121.396 121.223 -0.002 0.000 2.072 18 L HA -0.176 4.159 4.340 -0.008 0.000 0.205 18 L C 2.162 178.982 176.870 -0.084 0.000 1.079 18 L CA 1.116 55.912 54.840 -0.074 0.000 0.752 18 L CB -0.280 41.729 42.059 -0.083 0.000 0.906 18 L HN 0.226 nan 8.230 nan 0.000 0.436 19 E N -0.972 119.212 120.200 -0.027 0.000 2.085 19 E HA -0.280 4.065 4.350 -0.008 0.000 0.194 19 E C 2.078 178.687 176.600 0.014 0.000 0.994 19 E CA 1.182 57.572 56.400 -0.015 0.000 0.801 19 E CB -0.223 29.487 29.700 0.017 0.000 0.743 19 E HN 0.510 nan 8.360 nan 0.000 0.453 20 H N 0.788 119.845 119.070 -0.022 0.000 2.357 20 H HA -0.082 4.470 4.556 -0.008 0.000 0.301 20 H C 2.190 177.519 175.328 0.002 0.000 1.082 20 H CA 1.259 57.328 56.048 0.034 0.000 1.342 20 H CB 0.051 29.879 29.762 0.110 0.000 1.389 20 H HN 0.127 nan 8.280 nan 0.000 0.511 21 I N 0.761 121.192 120.570 -0.232 0.000 2.151 21 I HA -0.333 3.832 4.170 -0.008 0.000 0.243 21 I C 2.598 178.587 176.117 -0.213 0.000 1.080 21 I CA 1.113 62.098 61.300 -0.524 0.000 1.339 21 I CB -0.196 37.430 38.000 -0.623 0.000 1.039 21 I HN 0.244 nan 8.210 nan 0.000 0.409 22 L N 0.145 121.231 121.223 -0.228 0.000 2.109 22 L HA -0.173 4.162 4.340 -0.008 0.000 0.207 22 L C 2.584 179.407 176.870 -0.077 0.000 1.086 22 L CA 1.115 55.835 54.840 -0.199 0.000 0.760 22 L CB -0.472 41.431 42.059 -0.258 0.000 0.910 22 L HN 0.210 nan 8.230 nan 0.000 0.437 23 K N 0.376 120.724 120.400 -0.086 0.000 2.031 23 K HA -0.058 4.258 4.320 -0.008 0.000 0.205 23 K C 0.620 177.184 176.600 -0.059 0.000 1.049 23 K CA 0.996 57.250 56.287 -0.056 0.000 0.939 23 K CB 0.347 32.827 32.500 -0.033 0.000 0.717 23 K HN 0.101 nan 8.250 nan 0.000 0.438 24 R N 0.439 120.855 120.500 -0.140 0.000 2.651 24 R HA 0.181 4.516 4.340 -0.008 0.000 0.282 24 R C -2.435 173.897 176.300 0.054 0.000 1.565 24 R CA -1.379 54.653 56.100 -0.114 0.000 1.661 24 R CB 1.348 31.456 30.300 -0.319 0.000 1.189 24 R HN 0.155 nan 8.270 nan 0.000 0.621 25 P HA -0.058 nan 4.420 nan 0.000 0.226 25 P C 0.257 177.685 177.300 0.213 0.000 1.153 25 P CA 0.918 64.168 63.100 0.249 0.000 0.777 25 P CB 0.402 32.207 31.700 0.175 0.000 0.794 26 D N -0.689 119.780 120.400 0.115 0.000 2.104 26 D HA -0.155 4.480 4.640 -0.008 0.000 0.194 26 D C 1.873 178.179 176.300 0.009 0.000 0.994 26 D CA 2.079 56.110 54.000 0.052 0.000 0.830 26 D CB -0.853 39.966 40.800 0.032 0.000 0.959 26 D HN 0.249 nan 8.370 nan 0.000 0.452 27 T N -2.458 112.061 114.554 -0.060 0.000 3.085 27 T HA -0.077 4.268 4.350 -0.008 0.000 0.263 27 T C 1.428 175.949 174.700 -0.299 0.000 1.127 27 T CA 0.605 62.581 62.100 -0.206 0.000 1.103 27 T CB -0.347 68.341 68.868 -0.301 0.000 0.921 27 T HN 0.223 nan 8.240 nan 0.000 0.510 28 Y N 1.528 121.805 120.300 -0.039 0.000 2.266 28 Y HA 0.397 4.942 4.550 -0.008 0.000 0.294 28 Y C 2.170 178.035 175.900 -0.059 0.000 1.127 28 Y CA 0.232 58.300 58.100 -0.053 0.000 1.140 28 Y CB 0.127 38.600 38.460 0.022 0.000 1.071 28 Y HN 0.315 nan 8.280 nan 0.000 0.525 29 I N -3.385 117.243 120.570 0.097 0.000 4.338 29 I HA 0.711 4.877 4.170 -0.008 0.000 0.329 29 I C 0.758 176.858 176.117 -0.028 0.000 1.378 29 I CA 0.187 61.477 61.300 -0.017 0.000 1.170 29 I CB 0.641 38.555 38.000 -0.144 0.000 1.206 29 I HN 0.177 nan 8.210 nan 0.000 0.432 30 G N 1.701 110.500 108.800 -0.002 0.000 2.660 30 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.247 30 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.247 30 G C -0.452 174.465 174.900 0.028 0.000 1.328 30 G CA -0.149 44.956 45.100 0.008 0.000 0.884 30 G HN 0.459 nan 8.290 nan 0.000 0.531 31 S N -1.088 114.637 115.700 0.041 0.000 2.562 31 S HA 0.362 4.828 4.470 -0.008 0.000 0.281 31 S C 1.565 176.224 174.600 0.098 0.000 1.333 31 S CA 0.503 58.739 58.200 0.060 0.000 1.052 31 S CB 0.902 64.135 63.200 0.054 0.000 0.884 31 S HN 2.046 nan 8.310 nan 0.000 0.506 32 V N 1.604 121.593 119.914 0.125 0.000 3.342 32 V HA 0.500 4.615 4.120 -0.008 0.000 0.322 32 V C 0.143 176.343 176.094 0.176 0.000 1.370 32 V CA -0.263 62.172 62.300 0.224 0.000 1.170 32 V CB -0.632 31.302 31.823 0.184 0.000 1.101 32 V HN 0.665 nan 8.190 nan 0.000 0.442 33 E N 1.548 121.816 120.200 0.114 0.000 2.235 33 E HA 0.413 4.759 4.350 -0.008 0.000 0.265 33 E C 0.019 176.662 176.600 0.072 0.000 0.940 33 E CA -0.134 56.318 56.400 0.086 0.000 0.819 33 E CB 1.884 31.620 29.700 0.060 0.000 1.206 33 E HN 0.499 nan 8.360 nan 0.000 0.409 34 T N 0.419 115.008 114.554 0.058 0.000 2.930 34 T HA 0.165 4.511 4.350 -0.008 0.000 0.306 34 T C 0.072 174.790 174.700 0.030 0.000 1.045 34 T CA -0.652 61.472 62.100 0.040 0.000 1.134 34 T CB 0.606 69.492 68.868 0.030 0.000 0.961 34 T HN 0.170 nan 8.240 nan 0.000 0.545 35 Q N 1.814 121.628 119.800 0.024 0.000 2.337 35 Q HA 0.336 4.671 4.340 -0.008 0.000 0.270 35 Q C -0.704 175.301 176.000 0.008 0.000 1.043 35 Q CA -0.535 55.280 55.803 0.020 0.000 0.794 35 Q CB 2.493 31.248 28.738 0.029 0.000 1.281 35 Q HN 0.782 nan 8.270 nan 0.000 0.446 36 E N 2.097 122.298 120.200 0.002 0.000 2.223 36 E HA 0.217 4.562 4.350 -0.008 0.000 0.282 36 E C -0.611 175.983 176.600 -0.010 0.000 1.046 36 E CA 0.094 56.489 56.400 -0.008 0.000 0.857 36 E CB 0.887 30.581 29.700 -0.011 0.000 1.055 36 E HN 0.278 nan 8.360 nan 0.000 0.409 37 Q N 2.013 121.803 119.800 -0.018 0.000 2.345 37 Q HA 0.321 4.656 4.340 -0.008 0.000 0.275 37 Q C -1.380 174.594 176.000 -0.043 0.000 1.063 37 Q CA -1.120 54.673 55.803 -0.017 0.000 0.819 37 Q CB 2.177 30.918 28.738 0.006 0.000 1.356 37 Q HN 0.311 nan 8.270 nan 0.000 0.418 38 L N 2.645 123.833 121.223 -0.058 0.000 2.313 38 L HA 0.255 4.591 4.340 -0.008 0.000 0.282 38 L C -0.864 175.947 176.870 -0.098 0.000 1.092 38 L CA 0.820 55.594 54.840 -0.109 0.000 0.831 38 L CB 0.575 42.552 42.059 -0.137 0.000 1.159 38 L HN 0.503 nan 8.230 nan 0.000 0.442 39 Q N 3.586 123.311 119.800 -0.124 0.000 2.389 39 Q HA 0.232 4.567 4.340 -0.008 0.000 0.277 39 Q C -1.575 174.378 176.000 -0.079 0.000 1.082 39 Q CA -0.540 55.246 55.803 -0.029 0.000 0.810 39 Q CB 1.759 30.510 28.738 0.022 0.000 1.374 39 Q HN 0.587 nan 8.270 nan 0.000 0.422 40 W N 3.267 124.648 121.300 0.134 0.000 2.238 40 W HA 0.423 5.078 4.660 -0.008 0.000 0.321 40 W C 0.484 177.058 176.519 0.090 0.000 1.293 40 W CA -0.198 57.235 57.345 0.146 0.000 1.204 40 W CB 0.390 30.034 29.460 0.306 0.000 1.167 40 W HN 0.425 nan 8.180 nan 0.000 0.553 41 I N 0.423 121.142 120.570 0.247 0.000 2.828 41 I HA 0.440 4.606 4.170 -0.008 0.000 0.302 41 I C -1.479 174.688 176.117 0.083 0.000 1.101 41 I CA -1.669 59.718 61.300 0.144 0.000 1.031 41 I CB 1.666 39.696 38.000 0.051 0.000 1.231 41 I HN 0.354 nan 8.210 nan 0.000 0.427 42 Y N 2.660 122.904 120.300 -0.094 0.000 2.404 42 Y HA 0.377 4.922 4.550 -0.008 0.000 0.344 42 Y C -0.309 175.491 175.900 -0.167 0.000 0.995 42 Y CA -0.192 57.755 58.100 -0.254 0.000 1.201 42 Y CB 0.691 38.800 38.460 -0.586 0.000 1.151 42 Y HN 0.757 nan 8.280 nan 0.000 0.517 43 D N 5.015 125.050 120.400 -0.609 0.000 2.339 43 D HA 0.206 4.841 4.640 -0.008 0.000 0.241 43 D C 1.089 177.039 176.300 -0.584 0.000 1.183 43 D CA 0.664 54.405 54.000 -0.432 0.000 0.859 43 D CB 1.115 41.734 40.800 -0.302 0.000 1.067 43 D HN 0.832 nan 8.370 nan 0.000 0.484 44 E N 2.876 122.922 120.200 -0.258 0.000 2.150 44 E HA -0.159 4.186 4.350 -0.008 0.000 0.193 44 E C 1.862 178.406 176.600 -0.093 0.000 0.985 44 E CA 1.772 58.123 56.400 -0.081 0.000 0.814 44 E CB -1.146 28.607 29.700 0.087 0.000 0.752 44 E HN 0.716 nan 8.360 nan 0.000 0.466 45 E N -0.440 119.697 120.200 -0.105 0.000 2.106 45 E HA 0.030 4.375 4.350 -0.008 0.000 0.192 45 E C 2.335 178.875 176.600 -0.100 0.000 0.984 45 E CA 2.035 58.389 56.400 -0.077 0.000 0.806 45 E CB -1.256 28.406 29.700 -0.064 0.000 0.750 45 E HN 0.776 nan 8.360 nan 0.000 0.458 46 T N -1.830 112.628 114.554 -0.160 0.000 3.044 46 T HA 0.389 4.734 4.350 -0.008 0.000 0.250 46 T C 1.437 176.019 174.700 -0.197 0.000 1.081 46 T CA 1.603 63.608 62.100 -0.157 0.000 1.040 46 T CB -0.598 68.174 68.868 -0.160 0.000 0.962 46 T HN 1.241 nan 8.240 nan 0.000 0.506 47 D N -0.369 119.858 120.400 -0.288 0.000 2.723 47 D HA 0.055 4.690 4.640 -0.008 0.000 0.236 47 D C 0.814 176.892 176.300 -0.369 0.000 1.138 47 D CA 1.225 55.059 54.000 -0.277 0.000 0.676 47 D CB -2.476 38.301 40.800 -0.037 0.000 1.069 47 D HN 1.731 nan 8.370 nan 0.000 0.430 48 C N -2.093 116.812 119.300 -0.659 0.000 3.321 48 C HA 0.871 5.326 4.460 -0.008 0.000 0.329 48 C C -0.032 174.652 174.990 -0.510 0.000 1.394 48 C CA -1.312 57.437 59.018 -0.449 0.000 1.291 48 C CB 1.564 29.153 27.740 -0.251 0.000 1.606 48 C HN 0.762 nan 8.230 nan 0.000 0.463 49 M N 2.179 121.555 119.600 -0.374 0.000 2.217 49 M HA 0.491 4.966 4.480 -0.008 0.000 0.354 49 M C -0.395 175.955 176.300 0.082 0.000 1.225 49 M CA 0.035 55.185 55.300 -0.249 0.000 1.137 49 M CB 0.340 32.483 32.600 -0.762 0.000 1.576 49 M HN 0.683 nan 8.290 nan 0.000 0.461 50 I N 1.377 122.043 120.570 0.158 0.000 2.545 50 I HA 0.282 4.447 4.170 -0.008 0.000 0.292 50 I C 0.070 176.156 176.117 -0.051 0.000 1.040 50 I CA -0.657 60.698 61.300 0.090 0.000 1.068 50 I CB 2.524 40.497 38.000 -0.045 0.000 1.251 50 I HN 0.612 nan 8.210 nan 0.000 0.424 51 E N 5.824 125.763 120.200 -0.435 0.000 2.259 51 E HA 0.334 4.679 4.350 -0.008 0.000 0.281 51 E C -0.950 175.435 176.600 -0.358 0.000 1.027 51 E CA -0.306 55.648 56.400 -0.743 0.000 0.838 51 E CB 1.223 30.233 29.700 -1.150 0.000 1.066 51 E HN 0.352 nan 8.360 nan 0.000 0.401 52 K N 2.739 122.972 120.400 -0.277 0.000 2.464 52 K HA 0.304 4.619 4.320 -0.008 0.000 0.253 52 K C -1.057 175.458 176.600 -0.141 0.000 0.933 52 K CA -0.890 55.298 56.287 -0.165 0.000 0.801 52 K CB 1.313 33.745 32.500 -0.112 0.000 1.271 52 K HN 0.439 nan 8.250 nan 0.000 0.430 53 N N 2.426 121.061 118.700 -0.109 0.000 2.420 53 N HA 0.112 4.848 4.740 -0.008 0.000 0.262 53 N C -0.437 175.033 175.510 -0.067 0.000 1.144 53 N CA 0.006 53.006 53.050 -0.083 0.000 0.952 53 N CB 1.062 39.508 38.487 -0.068 0.000 1.081 53 N HN 0.335 nan 8.380 nan 0.000 0.480 54 V N -0.017 119.860 119.914 -0.061 0.000 3.113 54 V HA 0.701 4.816 4.120 -0.008 0.000 0.316 54 V C 0.044 176.114 176.094 -0.041 0.000 1.125 54 V CA -0.705 61.563 62.300 -0.054 0.000 1.026 54 V CB 2.044 33.828 31.823 -0.065 0.000 1.080 54 V HN 0.424 nan 8.190 nan 0.000 0.444 55 T N 3.979 118.511 114.554 -0.037 0.000 2.815 55 T HA 0.782 5.127 4.350 -0.008 0.000 0.289 55 T C -0.437 174.245 174.700 -0.031 0.000 1.000 55 T CA -0.048 62.037 62.100 -0.025 0.000 0.958 55 T CB 0.651 69.510 68.868 -0.016 0.000 0.944 55 T HN 1.083 nan 8.240 nan 0.000 0.442 56 I N -0.548 120.007 120.570 -0.025 0.000 2.994 56 I HA 0.812 4.977 4.170 -0.008 0.000 0.306 56 I C -1.144 174.970 176.117 -0.006 0.000 1.195 56 I CA -1.475 59.803 61.300 -0.036 0.000 1.001 56 I CB 1.986 39.939 38.000 -0.078 0.000 1.244 56 I HN 0.208 nan 8.210 nan 0.000 0.437 57 V N 4.749 124.652 119.914 -0.018 0.000 2.334 57 V HA 0.293 4.409 4.120 -0.008 0.000 0.267 57 V C -1.606 174.482 176.094 -0.009 0.000 1.040 57 V CA -1.178 61.122 62.300 -0.001 0.000 0.866 57 V CB 0.725 32.549 31.823 0.002 0.000 1.019 57 V HN 0.732 nan 8.190 nan 0.000 0.468 58 P HA -0.129 nan 4.420 nan 0.000 0.216 58 P C 1.736 179.058 177.300 0.037 0.000 1.153 58 P CA 1.599 64.757 63.100 0.098 0.000 0.858 58 P CB 0.227 31.975 31.700 0.080 0.000 0.789 59 G N -0.117 108.674 108.800 -0.015 0.000 2.442 59 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.219 59 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.219 59 G C 1.470 176.207 174.900 -0.272 0.000 1.141 59 G CA 0.656 45.720 45.100 -0.061 0.000 0.763 59 G HN 0.241 nan 8.290 nan 0.000 0.554 60 L N -0.553 120.271 121.223 -0.665 0.000 2.056 60 L HA 0.144 4.479 4.340 -0.008 0.000 0.207 60 L C 2.377 179.191 176.870 -0.093 0.000 1.078 60 L CA 1.435 55.787 54.840 -0.814 0.000 0.749 60 L CB -0.610 40.881 42.059 -0.947 0.000 0.901 60 L HN 0.167 nan 8.230 nan 0.000 0.433 61 F N 0.660 120.525 119.950 -0.143 0.000 2.171 61 F HA -0.183 4.339 4.527 -0.008 0.000 0.300 61 F C 2.420 178.287 175.800 0.113 0.000 1.090 61 F CA 1.852 59.879 58.000 0.045 0.000 1.293 61 F CB -0.500 38.524 39.000 0.041 0.000 1.013 61 F HN 0.165 nan 8.300 nan 0.000 0.486 62 K N 1.377 121.784 120.400 0.012 0.000 2.057 62 K HA -0.110 4.205 4.320 -0.008 0.000 0.206 62 K C 2.086 178.665 176.600 -0.035 0.000 1.050 62 K CA 1.992 58.215 56.287 -0.107 0.000 0.935 62 K CB -0.984 31.458 32.500 -0.097 0.000 0.715 62 K HN 0.491 nan 8.250 nan 0.000 0.439 63 I N -1.599 118.990 120.570 0.031 0.000 2.361 63 I HA -0.129 4.036 4.170 -0.008 0.000 0.251 63 I C 2.116 178.284 176.117 0.085 0.000 1.133 63 I CA 1.270 62.596 61.300 0.044 0.000 1.413 63 I CB -0.495 37.565 38.000 0.100 0.000 1.073 63 I HN 0.028 nan 8.210 nan 0.000 0.424 64 F N 2.760 122.772 119.950 0.104 0.000 2.128 64 F HA -0.156 4.366 4.527 -0.008 0.000 0.295 64 F C 2.044 177.903 175.800 0.098 0.000 1.100 64 F CA 1.946 60.089 58.000 0.239 0.000 1.260 64 F CB -0.631 38.584 39.000 0.358 0.000 1.009 64 F HN 0.162 nan 8.300 nan 0.000 0.476 65 D N 0.089 120.401 120.400 -0.145 0.000 2.158 65 D HA -0.205 4.430 4.640 -0.008 0.000 0.197 65 D C 2.004 178.162 176.300 -0.237 0.000 0.995 65 D CA 1.544 55.352 54.000 -0.320 0.000 0.846 65 D CB -0.155 40.432 40.800 -0.355 0.000 0.941 65 D HN 0.326 nan 8.370 nan 0.000 0.456 66 E N -0.075 120.034 120.200 -0.153 0.000 2.085 66 E HA -0.148 4.197 4.350 -0.008 0.000 0.194 66 E C 2.242 178.786 176.600 -0.094 0.000 0.994 66 E CA 0.610 56.942 56.400 -0.113 0.000 0.801 66 E CB -0.139 29.518 29.700 -0.072 0.000 0.743 66 E HN 0.451 nan 8.360 nan 0.000 0.453 67 I N 0.905 121.421 120.570 -0.089 0.000 2.353 67 I HA -0.177 3.988 4.170 -0.008 0.000 0.248 67 I C 2.543 178.615 176.117 -0.076 0.000 1.119 67 I CA 0.720 62.006 61.300 -0.023 0.000 1.417 67 I CB -1.152 36.876 38.000 0.048 0.000 1.078 67 I HN 0.081 nan 8.210 nan 0.000 0.421 68 L N 0.101 121.190 121.223 -0.223 0.000 2.017 68 L HA -0.186 4.149 4.340 -0.008 0.000 0.208 68 L C 2.643 179.426 176.870 -0.145 0.000 1.073 68 L CA 1.084 55.783 54.840 -0.236 0.000 0.745 68 L CB -0.549 41.260 42.059 -0.415 0.000 0.894 68 L HN 0.042 nan 8.230 nan 0.000 0.432 69 V N -0.062 119.763 119.914 -0.147 0.000 2.515 69 V HA -0.239 3.876 4.120 -0.008 0.000 0.250 69 V C 2.180 178.227 176.094 -0.079 0.000 1.058 69 V CA 1.506 63.739 62.300 -0.112 0.000 1.064 69 V CB -0.728 31.021 31.823 -0.123 0.000 0.675 69 V HN 0.468 nan 8.190 nan 0.000 0.461 70 N N 0.793 119.456 118.700 -0.061 0.000 2.120 70 N HA -0.129 4.606 4.740 -0.008 0.000 0.188 70 N C 1.926 177.432 175.510 -0.006 0.000 1.024 70 N CA 1.734 54.768 53.050 -0.028 0.000 0.852 70 N CB -0.540 37.955 38.487 0.012 0.000 1.003 70 N HN 0.486 nan 8.380 nan 0.000 0.424 71 A N 0.781 123.600 122.820 -0.002 0.000 1.902 71 A HA 0.005 4.321 4.320 -0.008 0.000 0.217 71 A C 2.327 179.903 177.584 -0.014 0.000 1.181 71 A CA 2.002 54.044 52.037 0.008 0.000 0.623 71 A CB -0.882 18.124 19.000 0.010 0.000 0.818 71 A HN 0.322 nan 8.150 nan 0.000 0.443 72 A N -0.168 122.627 122.820 -0.041 0.000 1.930 72 A HA -0.158 4.158 4.320 -0.008 0.000 0.217 72 A C 1.719 179.275 177.584 -0.046 0.000 1.175 72 A CA 1.788 53.794 52.037 -0.052 0.000 0.627 72 A CB -0.542 18.411 19.000 -0.078 0.000 0.815 72 A HN 0.450 nan 8.150 nan 0.000 0.443 73 D N -0.265 120.108 120.400 -0.044 0.000 2.178 73 D HA -0.145 4.491 4.640 -0.008 0.000 0.201 73 D C 1.636 177.920 176.300 -0.027 0.000 0.980 73 D CA 1.295 55.271 54.000 -0.041 0.000 0.842 73 D CB -0.424 40.348 40.800 -0.046 0.000 0.948 73 D HN 0.504 nan 8.370 nan 0.000 0.472 74 N N 0.296 118.988 118.700 -0.014 0.000 2.364 74 N HA -0.154 4.582 4.740 -0.008 0.000 0.183 74 N C 1.469 176.977 175.510 -0.004 0.000 1.022 74 N CA 0.768 53.817 53.050 -0.002 0.000 0.883 74 N CB 0.107 38.604 38.487 0.017 0.000 0.965 74 N HN -0.078 nan 8.380 nan 0.000 0.438 75 K N -0.356 120.037 120.400 -0.012 0.000 2.167 75 K HA 0.085 4.400 4.320 -0.008 0.000 0.203 75 K C 1.451 178.041 176.600 -0.018 0.000 1.052 75 K CA 0.713 56.992 56.287 -0.013 0.000 0.956 75 K CB -0.220 32.267 32.500 -0.021 0.000 0.735 75 K HN -0.016 nan 8.250 nan 0.000 0.451 76 V N 1.271 121.170 119.914 -0.025 0.000 2.307 76 V HA -0.174 3.941 4.120 -0.008 0.000 0.245 76 V C 2.585 178.669 176.094 -0.017 0.000 1.045 76 V CA 2.171 64.456 62.300 -0.026 0.000 1.024 76 V CB -0.582 31.221 31.823 -0.033 0.000 0.651 76 V HN 0.421 nan 8.190 nan 0.000 0.449 77 R N 0.416 120.907 120.500 -0.016 0.000 2.090 77 R HA -0.109 4.226 4.340 -0.008 0.000 0.228 77 R C 0.473 176.770 176.300 -0.005 0.000 1.110 77 R CA 1.783 57.876 56.100 -0.011 0.000 0.973 77 R CB 0.035 30.328 30.300 -0.013 0.000 0.869 77 R HN 0.499 nan 8.270 nan 0.000 0.440 78 D N -0.182 120.217 120.400 -0.001 0.000 2.378 78 D HA 0.246 4.881 4.640 -0.008 0.000 0.265 78 D C -2.186 174.117 176.300 0.005 0.000 1.229 78 D CA -2.568 51.434 54.000 0.004 0.000 0.914 78 D CB 1.878 42.685 40.800 0.010 0.000 1.140 78 D HN -0.047 nan 8.370 nan 0.000 0.516 79 P HA -0.097 nan 4.420 nan 0.000 0.231 79 P C 1.184 178.488 177.300 0.007 0.000 1.158 79 P CA 0.729 63.830 63.100 0.001 0.000 0.763 79 P CB 0.205 31.905 31.700 0.001 0.000 0.805 80 S N -1.867 113.840 115.700 0.011 0.000 2.496 80 S HA -0.009 4.457 4.470 -0.008 0.000 0.224 80 S C 0.972 175.584 174.600 0.021 0.000 0.996 80 S CA -0.226 57.984 58.200 0.016 0.000 0.927 80 S CB -1.026 62.185 63.200 0.019 0.000 0.774 80 S HN 0.087 nan 8.310 nan 0.000 0.524 81 M N 1.513 121.126 119.600 0.021 0.000 2.248 81 M HA 0.099 4.575 4.480 -0.008 0.000 0.343 81 M C 0.426 176.741 176.300 0.025 0.000 1.243 81 M CA 0.488 55.804 55.300 0.026 0.000 1.025 81 M CB 0.555 33.169 32.600 0.023 0.000 1.759 81 M HN -0.013 nan 8.290 nan 0.000 0.452 82 K N 3.485 123.905 120.400 0.034 0.000 2.464 82 K HA 0.216 4.532 4.320 -0.008 0.000 0.206 82 K C -0.238 176.394 176.600 0.053 0.000 1.186 82 K CA 0.427 56.736 56.287 0.037 0.000 0.990 82 K CB 0.650 33.174 32.500 0.040 0.000 1.003 82 K HN 0.840 nan 8.250 nan 0.000 0.562 83 R N 0.055 120.592 120.500 0.061 0.000 2.604 83 R HA 0.460 4.796 4.340 -0.008 0.000 0.270 83 R C -1.416 174.931 176.300 0.078 0.000 1.052 83 R CA -0.522 55.636 56.100 0.096 0.000 0.902 83 R CB 1.011 31.404 30.300 0.155 0.000 1.233 83 R HN -0.159 nan 8.270 nan 0.000 0.455 84 I N 2.332 122.956 120.570 0.090 0.000 2.404 84 I HA 0.303 4.468 4.170 -0.008 0.000 0.293 84 I C -0.974 175.212 176.117 0.114 0.000 0.992 84 I CA -0.857 60.486 61.300 0.071 0.000 1.149 84 I CB 2.188 40.205 38.000 0.029 0.000 1.315 84 I HN 0.642 nan 8.210 nan 0.000 0.446 85 D N 5.311 125.760 120.400 0.081 0.000 2.344 85 D HA 0.453 5.088 4.640 -0.008 0.000 0.239 85 D C -0.900 175.443 176.300 0.072 0.000 1.064 85 D CA -0.153 53.895 54.000 0.080 0.000 0.829 85 D CB 2.234 43.036 40.800 0.003 0.000 1.129 85 D HN 0.039 nan 8.370 nan 0.000 0.506 86 V N 3.511 123.474 119.914 0.082 0.000 2.417 86 V HA 0.441 4.556 4.120 -0.008 0.000 0.291 86 V C -0.349 175.761 176.094 0.028 0.000 1.024 86 V CA -0.833 61.526 62.300 0.097 0.000 0.861 86 V CB 1.505 33.430 31.823 0.169 0.000 0.985 86 V HN 0.512 nan 8.190 nan 0.000 0.436 87 N N 4.771 123.449 118.700 -0.037 0.000 2.442 87 N HA 0.566 5.301 4.740 -0.008 0.000 0.274 87 N C -1.088 174.187 175.510 -0.390 0.000 1.002 87 N CA -0.293 52.625 53.050 -0.220 0.000 0.910 87 N CB 2.610 40.957 38.487 -0.234 0.000 1.244 87 N HN 0.535 nan 8.380 nan 0.000 0.492 88 I N 2.867 123.203 120.570 -0.390 0.000 2.330 88 I HA 0.169 4.334 4.170 -0.008 0.000 0.289 88 I C -0.163 175.710 176.117 -0.405 0.000 1.001 88 I CA -0.577 60.505 61.300 -0.363 0.000 1.193 88 I CB 0.807 38.665 38.000 -0.235 0.000 1.345 88 I HN 0.251 nan 8.210 nan 0.000 0.461 89 H N 6.585 125.600 119.070 -0.091 0.000 2.700 89 H HA 0.341 4.893 4.556 -0.006 0.000 0.269 89 H C 0.788 176.069 175.328 -0.077 0.000 1.222 89 H CA -0.338 55.663 56.048 -0.079 0.000 1.254 89 H CB 1.306 31.014 29.762 -0.091 0.000 1.413 89 H HN 0.794 nan 8.280 nan 0.000 0.507 90 A N 3.472 126.309 122.820 0.029 0.000 1.877 90 A HA -0.209 4.106 4.320 -0.008 0.000 0.216 90 A C 1.997 179.605 177.584 0.040 0.000 1.186 90 A CA 1.406 53.451 52.037 0.014 0.000 0.620 90 A CB 0.056 19.056 19.000 0.001 0.000 0.822 90 A HN 0.525 nan 8.150 nan 0.000 0.443 91 E N 0.861 121.081 120.200 0.032 0.000 2.085 91 E HA -0.160 4.185 4.350 -0.008 0.000 0.194 91 E C 1.283 177.881 176.600 -0.003 0.000 0.994 91 E CA 1.390 57.804 56.400 0.024 0.000 0.801 91 E CB -0.303 29.401 29.700 0.007 0.000 0.743 91 E HN 0.586 nan 8.360 nan 0.000 0.453 92 E N 1.253 121.410 120.200 -0.072 0.000 2.437 92 E HA -0.021 4.324 4.350 -0.008 0.000 0.189 92 E C -0.271 175.999 176.600 -0.550 0.000 1.054 92 E CA 0.220 56.463 56.400 -0.262 0.000 0.874 92 E CB -0.643 28.933 29.700 -0.206 0.000 1.011 92 E HN 0.569 nan 8.360 nan 0.000 0.474 93 H N -0.593 118.482 119.070 0.009 0.000 2.404 93 H HA -0.151 4.401 4.556 -0.007 0.000 0.323 93 H C -0.902 174.399 175.328 -0.044 0.000 1.029 93 H CA 0.890 56.931 56.048 -0.012 0.000 1.111 93 H CB -2.750 27.022 29.762 0.017 0.000 1.524 93 H HN -0.163 nan 8.280 nan 0.000 0.394 94 T N 1.815 116.321 114.554 -0.079 0.000 2.823 94 T HA 0.707 5.052 4.350 -0.008 0.000 0.279 94 T C 0.865 175.467 174.700 -0.164 0.000 0.998 94 T CA -0.657 61.381 62.100 -0.103 0.000 0.994 94 T CB 1.974 70.821 68.868 -0.035 0.000 0.960 94 T HN 0.334 nan 8.240 nan 0.000 0.448 95 I N 2.221 122.560 120.570 -0.386 0.000 2.466 95 I HA 0.415 4.580 4.170 -0.008 0.000 0.289 95 I C -0.040 175.944 176.117 -0.222 0.000 1.026 95 I CA -0.685 60.369 61.300 -0.410 0.000 1.078 95 I CB 2.135 39.715 38.000 -0.700 0.000 1.249 95 I HN 0.542 nan 8.210 nan 0.000 0.429 96 E N 5.646 125.813 120.200 -0.054 0.000 2.187 96 E HA 0.646 4.991 4.350 -0.008 0.000 0.268 96 E C -1.715 174.953 176.600 0.113 0.000 0.896 96 E CA -0.639 55.788 56.400 0.045 0.000 0.766 96 E CB 2.254 31.981 29.700 0.045 0.000 1.142 96 E HN 0.344 nan 8.360 nan 0.000 0.408 97 V N 5.053 125.056 119.914 0.149 0.000 2.482 97 V HA 0.361 4.476 4.120 -0.008 0.000 0.295 97 V C -0.511 175.642 176.094 0.099 0.000 1.026 97 V CA -0.776 61.610 62.300 0.142 0.000 0.856 97 V CB 1.651 33.582 31.823 0.180 0.000 1.001 97 V HN 0.575 nan 8.190 nan 0.000 0.424 98 K N 5.291 125.736 120.400 0.076 0.000 2.324 98 K HA 0.606 4.921 4.320 -0.008 0.000 0.253 98 K C -0.903 175.740 176.600 0.071 0.000 0.932 98 K CA -0.610 55.722 56.287 0.074 0.000 0.799 98 K CB 1.659 34.176 32.500 0.028 0.000 1.154 98 K HN 0.905 nan 8.250 nan 0.000 0.425 99 N N 2.115 120.872 118.700 0.094 0.000 2.312 99 N HA 0.230 4.966 4.740 -0.008 0.000 0.296 99 N C -1.219 174.357 175.510 0.110 0.000 1.193 99 N CA -0.658 52.441 53.050 0.081 0.000 0.773 99 N CB 1.950 40.476 38.487 0.065 0.000 1.435 99 N HN 0.619 nan 8.380 nan 0.000 0.484 100 D N -0.266 120.187 120.400 0.088 0.000 2.530 100 D HA 0.576 5.211 4.640 -0.008 0.000 0.282 100 D C 0.971 177.318 176.300 0.078 0.000 1.204 100 D CA 0.340 54.402 54.000 0.104 0.000 1.093 100 D CB -0.143 40.705 40.800 0.081 0.000 1.154 100 D HN 0.871 nan 8.370 nan 0.000 0.593 101 G N -0.824 108.018 108.800 0.070 0.000 2.741 101 G HA2 -0.163 3.792 3.960 -0.008 0.000 0.222 101 G HA3 -0.163 3.792 3.960 -0.008 0.000 0.222 101 G C -0.569 174.358 174.900 0.045 0.000 1.364 101 G CA -0.243 44.887 45.100 0.050 0.000 0.866 101 G HN 0.669 nan 8.290 nan 0.000 0.555 102 K N 0.951 121.368 120.400 0.028 0.000 2.484 102 K HA 0.318 4.633 4.320 -0.008 0.000 0.280 102 K C 1.254 177.856 176.600 0.003 0.000 1.013 102 K CA 0.788 57.084 56.287 0.014 0.000 1.029 102 K CB 0.416 32.922 32.500 0.010 0.000 0.902 102 K HN 0.985 nan 8.250 nan 0.000 0.481 103 G N 2.243 111.027 108.800 -0.028 0.000 2.494 103 G HA2 0.298 4.253 3.960 -0.008 0.000 0.270 103 G HA3 0.298 4.253 3.960 -0.008 0.000 0.270 103 G C 0.043 174.923 174.900 -0.034 0.000 1.423 103 G CA -0.737 44.326 45.100 -0.061 0.000 1.055 103 G HN 0.478 nan 8.290 nan 0.000 0.536 104 I N 0.974 121.517 120.570 -0.045 0.000 2.371 104 I HA 0.231 4.396 4.170 -0.008 0.000 0.290 104 I C -2.225 173.856 176.117 -0.061 0.000 1.028 104 I CA -2.355 58.934 61.300 -0.018 0.000 1.345 104 I CB 0.825 38.843 38.000 0.030 0.000 1.407 104 I HN 0.092 nan 8.210 nan 0.000 0.501 105 P HA 0.104 nan 4.420 nan 0.000 0.258 105 P C 0.048 177.331 177.300 -0.029 0.000 1.187 105 P CA 0.243 63.330 63.100 -0.020 0.000 0.767 105 P CB 0.177 31.878 31.700 0.002 0.000 0.770 106 I N 4.016 124.573 120.570 -0.021 0.000 2.270 106 I HA 0.096 4.261 4.170 -0.008 0.000 0.294 106 I C 0.783 177.020 176.117 0.199 0.000 1.164 106 I CA 0.515 61.832 61.300 0.029 0.000 1.680 106 I CB -0.644 37.364 38.000 0.015 0.000 1.494 106 I HN 0.277 nan 8.210 nan 0.000 0.767 107 E N 3.415 123.733 120.200 0.198 0.000 2.343 107 E HA 0.536 4.882 4.350 -0.008 0.000 0.270 107 E C -0.638 175.976 176.600 0.023 0.000 0.895 107 E CA -0.993 55.480 56.400 0.121 0.000 0.767 107 E CB 2.791 32.513 29.700 0.036 0.000 1.248 107 E HN 0.243 nan 8.360 nan 0.000 0.440 108 I N 2.373 122.825 120.570 -0.197 0.000 2.471 108 I HA 0.002 4.167 4.170 -0.008 0.000 0.286 108 I C 0.661 176.731 176.117 -0.078 0.000 1.079 108 I CA -0.103 61.036 61.300 -0.268 0.000 1.398 108 I CB 0.208 37.995 38.000 -0.355 0.000 1.403 108 I HN 0.401 nan 8.210 nan 0.000 0.530 109 H N 6.929 125.940 119.070 -0.098 0.000 2.928 109 H HA 0.008 4.560 4.556 -0.008 0.000 0.338 109 H C 0.773 176.064 175.328 -0.062 0.000 1.047 109 H CA 0.288 56.300 56.048 -0.060 0.000 1.435 109 H CB 0.863 30.597 29.762 -0.047 0.000 1.428 109 H HN 0.605 nan 8.280 nan 0.000 0.590 110 N N 4.040 122.547 118.700 -0.322 0.000 2.061 110 N HA -0.196 4.539 4.740 -0.008 0.000 0.193 110 N C 1.771 177.283 175.510 0.002 0.000 1.030 110 N CA 1.716 54.669 53.050 -0.161 0.000 0.856 110 N CB 0.022 38.376 38.487 -0.221 0.000 1.023 110 N HN 0.607 nan 8.380 nan 0.000 0.424 111 K N 0.480 120.993 120.400 0.189 0.000 2.190 111 K HA 0.109 4.424 4.320 -0.008 0.000 0.202 111 K C 1.282 177.968 176.600 0.144 0.000 1.045 111 K CA 0.687 57.088 56.287 0.190 0.000 0.976 111 K CB 0.236 32.870 32.500 0.224 0.000 0.849 111 K HN -0.111 nan 8.250 nan 0.000 0.468 112 E N 1.097 121.409 120.200 0.187 0.000 2.435 112 E HA -0.001 4.344 4.350 -0.008 0.000 0.195 112 E C -0.158 176.429 176.600 -0.021 0.000 1.029 112 E CA 0.198 56.573 56.400 -0.042 0.000 0.865 112 E CB -0.016 29.527 29.700 -0.261 0.000 0.833 112 E HN 0.323 nan 8.360 nan 0.000 0.510 113 N N 0.434 119.151 118.700 0.028 0.000 2.747 113 N HA -0.193 4.542 4.740 -0.008 0.000 0.249 113 N C -0.155 175.335 175.510 -0.033 0.000 1.107 113 N CA 1.181 54.224 53.050 -0.012 0.000 0.707 113 N CB -1.605 36.874 38.487 -0.013 0.000 1.054 113 N HN 0.370 nan 8.380 nan 0.000 0.555 114 I N -4.875 115.681 120.570 -0.023 0.000 3.074 114 I HA 0.483 4.649 4.170 -0.008 0.000 0.310 114 I C 0.011 176.136 176.117 0.014 0.000 1.153 114 I CA -1.231 60.074 61.300 0.007 0.000 0.993 114 I CB 0.878 38.918 38.000 0.066 0.000 1.237 114 I HN -0.249 nan 8.210 nan 0.000 0.443 115 Y N 1.948 122.326 120.300 0.131 0.000 2.597 115 Y HA 0.169 4.715 4.550 -0.007 0.000 0.336 115 Y C 1.431 177.384 175.900 0.090 0.000 1.216 115 Y CA 0.421 58.594 58.100 0.122 0.000 1.463 115 Y CB 0.504 39.096 38.460 0.220 0.000 1.303 115 Y HN 0.497 nan 8.280 nan 0.000 0.576 116 I N 4.057 124.745 120.570 0.198 0.000 2.163 116 I HA -0.254 3.911 4.170 -0.008 0.000 0.243 116 I C -0.772 175.430 176.117 0.142 0.000 1.085 116 I CA 1.197 62.579 61.300 0.136 0.000 1.347 116 I CB -1.199 36.866 38.000 0.107 0.000 1.044 116 I HN 0.574 nan 8.210 nan 0.000 0.408 117 P HA -0.204 nan 4.420 nan 0.000 0.216 117 P C 1.416 179.028 177.300 0.520 0.000 1.150 117 P CA 1.381 64.609 63.100 0.214 0.000 0.837 117 P CB -0.027 31.508 31.700 -0.276 0.000 0.786 118 E N -0.873 119.633 120.200 0.511 0.000 2.118 118 E HA -0.215 4.130 4.350 -0.008 0.000 0.195 118 E C 1.919 178.867 176.600 0.580 0.000 0.992 118 E CA 1.068 57.873 56.400 0.674 0.000 0.804 118 E CB -0.400 29.608 29.700 0.514 0.000 0.741 118 E HN 0.134 nan 8.360 nan 0.000 0.458 119 M N 0.829 120.627 119.600 0.330 0.000 2.123 119 M HA -0.094 4.381 4.480 -0.008 0.000 0.263 119 M C 2.212 178.581 176.300 0.115 0.000 1.069 119 M CA 1.518 56.910 55.300 0.154 0.000 1.133 119 M CB -0.074 32.501 32.600 -0.042 0.000 1.356 119 M HN 0.278 nan 8.290 nan 0.000 0.415 120 I N -3.311 117.293 120.570 0.057 0.000 3.578 120 I HA 0.021 4.186 4.170 -0.008 0.000 0.295 120 I C 0.593 176.473 176.117 -0.395 0.000 1.280 120 I CA 0.550 61.744 61.300 -0.177 0.000 1.347 120 I CB -0.275 37.572 38.000 -0.255 0.000 1.051 120 I HN 0.125 nan 8.210 nan 0.000 0.460 121 F N 1.511 121.445 119.950 -0.026 0.000 2.727 121 F HA 0.438 4.962 4.527 -0.006 0.000 0.302 121 F C 2.141 177.584 175.800 -0.594 0.000 1.107 121 F CA 0.424 58.271 58.000 -0.254 0.000 1.277 121 F CB 0.878 39.799 39.000 -0.132 0.000 1.079 121 F HN 0.090 nan 8.300 nan 0.000 0.594 122 G N -1.913 106.834 108.800 -0.089 0.000 3.274 122 G HA2 0.148 4.103 3.960 -0.008 0.000 0.250 122 G HA3 0.148 4.103 3.960 -0.008 0.000 0.250 122 G C -0.068 174.707 174.900 -0.209 0.000 1.024 122 G CA 0.085 45.095 45.100 -0.150 0.000 0.840 122 G HN 0.218 nan 8.290 nan 0.000 0.522 123 H N 0.230 119.257 119.070 -0.072 0.000 2.667 123 H HA 0.308 4.859 4.556 -0.008 0.000 0.353 123 H C -0.333 174.891 175.328 -0.173 0.000 1.072 123 H CA -0.705 55.291 56.048 -0.087 0.000 1.214 123 H CB 2.317 32.054 29.762 -0.042 0.000 1.600 123 H HN -0.074 nan 8.280 nan 0.000 0.527 124 L N 3.539 124.694 121.223 -0.114 0.000 2.506 124 L HA -0.103 4.233 4.340 -0.008 0.000 0.281 124 L C 0.890 177.605 176.870 -0.258 0.000 1.228 124 L CA 0.184 54.859 54.840 -0.275 0.000 0.850 124 L CB 0.246 42.158 42.059 -0.246 0.000 1.110 124 L HN 0.699 nan 8.230 nan 0.000 0.496 125 L N 1.235 122.195 121.223 -0.437 0.000 3.512 125 L HA -0.174 4.162 4.340 -0.008 0.000 0.446 125 L C -0.301 176.604 176.870 0.058 0.000 1.290 125 L CA 0.329 55.069 54.840 -0.165 0.000 0.871 125 L CB -1.940 40.054 42.059 -0.109 0.000 1.767 125 L HN 0.889 nan 8.230 nan 0.000 0.855 126 T N -3.143 111.378 114.554 -0.055 0.000 2.881 126 T HA 0.775 5.121 4.350 -0.008 0.000 0.290 126 T C -0.314 174.223 174.700 -0.272 0.000 1.000 126 T CA -0.209 61.841 62.100 -0.084 0.000 0.978 126 T CB 2.619 71.415 68.868 -0.121 0.000 0.997 126 T HN 0.255 nan 8.240 nan 0.000 0.443 127 S N 0.742 116.202 115.700 -0.400 0.000 2.578 127 S HA 0.519 4.984 4.470 -0.008 0.000 0.272 127 S C 0.408 174.754 174.600 -0.424 0.000 1.145 127 S CA -0.123 57.728 58.200 -0.582 0.000 0.835 127 S CB 1.154 63.678 63.200 -1.127 0.000 1.104 127 S HN 1.170 nan 8.310 nan 0.000 0.458 128 S N 1.821 117.342 115.700 -0.300 0.000 2.577 128 S HA 0.250 4.715 4.470 -0.008 0.000 0.219 128 S C 0.421 174.926 174.600 -0.158 0.000 0.962 128 S CA -0.285 57.812 58.200 -0.171 0.000 0.921 128 S CB -0.340 62.796 63.200 -0.106 0.000 0.789 128 S HN 0.600 nan 8.310 nan 0.000 0.497 129 N N 0.580 119.123 118.700 -0.263 0.000 2.238 129 N HA 0.201 4.936 4.740 -0.008 0.000 0.222 129 N C -0.481 175.014 175.510 -0.025 0.000 1.133 129 N CA 0.028 52.993 53.050 -0.142 0.000 0.854 129 N CB 0.103 38.511 38.487 -0.132 0.000 1.041 129 N HN 0.354 nan 8.380 nan 0.000 0.510 130 Y N 0.518 120.819 120.300 0.001 0.000 2.511 130 Y HA 0.104 4.649 4.550 -0.008 0.000 0.279 130 Y C 0.635 176.540 175.900 0.008 0.000 1.157 130 Y CA -0.369 57.734 58.100 0.006 0.000 1.300 130 Y CB 0.060 38.521 38.460 0.002 0.000 1.052 130 Y HN -0.067 nan 8.280 nan 0.000 0.529 131 D N 0.131 120.617 120.400 0.142 0.000 2.473 131 D HA 0.123 4.758 4.640 -0.008 0.000 0.226 131 D C -0.270 176.066 176.300 0.060 0.000 1.089 131 D CA -0.099 53.953 54.000 0.086 0.000 0.883 131 D CB 0.417 41.254 40.800 0.062 0.000 1.029 131 D HN -0.024 nan 8.370 nan 0.000 0.517 132 D N 2.160 122.595 120.400 0.058 0.000 2.328 132 D HA -0.014 4.621 4.640 -0.008 0.000 0.226 132 D C 0.907 177.224 176.300 0.030 0.000 1.066 132 D CA 0.025 54.051 54.000 0.043 0.000 0.861 132 D CB 0.473 41.301 40.800 0.046 0.000 0.912 132 D HN 0.419 nan 8.370 nan 0.000 0.521 133 D N 0.670 121.086 120.400 0.027 0.000 2.144 133 D HA -0.121 4.514 4.640 -0.008 0.000 0.199 133 D C 0.842 177.152 176.300 0.018 0.000 0.984 133 D CA 0.763 54.775 54.000 0.020 0.000 0.834 133 D CB 0.103 40.914 40.800 0.018 0.000 0.955 133 D HN 0.347 nan 8.370 nan 0.000 0.465 134 E N 1.087 121.298 120.200 0.019 0.000 2.290 134 E HA 0.060 4.405 4.350 -0.008 0.000 0.277 134 E C -0.603 176.006 176.600 0.015 0.000 1.035 134 E CA -0.329 56.079 56.400 0.015 0.000 0.873 134 E CB 0.521 30.228 29.700 0.012 0.000 1.029 134 E HN -0.213 nan 8.360 nan 0.000 0.419 135 K N 3.869 124.277 120.400 0.013 0.000 2.292 135 K HA 0.157 4.472 4.320 -0.008 0.000 0.290 135 K C -0.786 175.818 176.600 0.007 0.000 1.083 135 K CA 0.044 56.339 56.287 0.014 0.000 0.918 135 K CB 0.722 33.232 32.500 0.017 0.000 1.089 135 K HN 0.263 nan 8.250 nan 0.000 0.473 136 K N 1.152 121.555 120.400 0.004 0.000 2.203 136 K HA 0.265 4.580 4.320 -0.008 0.000 0.251 136 K C 0.191 176.783 176.600 -0.014 0.000 0.944 136 K CA -0.786 55.498 56.287 -0.004 0.000 0.829 136 K CB 1.830 34.328 32.500 -0.004 0.000 1.125 136 K HN 0.278 nan 8.250 nan 0.000 0.430 137 V N -1.555 118.344 119.914 -0.025 0.000 3.177 137 V HA 0.088 4.204 4.120 -0.008 0.000 0.342 137 V C 0.330 176.397 176.094 -0.044 0.000 1.379 137 V CA -0.583 61.691 62.300 -0.043 0.000 1.191 137 V CB -0.643 31.143 31.823 -0.060 0.000 1.167 137 V HN 0.815 nan 8.190 nan 0.000 0.471 138 T N -2.109 112.426 114.554 -0.031 0.000 2.856 138 T HA 0.467 4.813 4.350 -0.008 0.000 0.306 138 T C 1.418 176.107 174.700 -0.019 0.000 1.062 138 T CA 0.397 62.477 62.100 -0.033 0.000 1.083 138 T CB 1.512 70.360 68.868 -0.034 0.000 0.984 138 T HN 0.420 nan 8.240 nan 0.000 0.542 139 G N 0.203 108.984 108.800 -0.032 0.000 2.551 139 G HA2 0.347 4.302 3.960 -0.008 0.000 0.216 139 G HA3 0.347 4.302 3.960 -0.008 0.000 0.216 139 G C 0.774 175.654 174.900 -0.033 0.000 1.137 139 G CA -0.076 45.007 45.100 -0.028 0.000 0.798 139 G HN 1.087 nan 8.290 nan 0.000 0.536 140 G N -0.376 108.397 108.800 -0.045 0.000 2.406 140 G HA2 0.454 4.409 3.960 -0.008 0.000 0.251 140 G HA3 0.454 4.409 3.960 -0.008 0.000 0.251 140 G C 0.569 175.457 174.900 -0.020 0.000 1.271 140 G CA -0.430 44.638 45.100 -0.053 0.000 0.859 140 G HN 0.122 nan 8.290 nan 0.000 0.540 141 R N 1.421 121.924 120.500 0.005 0.000 2.716 141 R HA 0.099 4.435 4.340 -0.008 0.000 0.186 141 R C 0.895 177.259 176.300 0.107 0.000 0.830 141 R CA -0.023 56.116 56.100 0.066 0.000 1.059 141 R CB 0.196 30.577 30.300 0.134 0.000 1.531 141 R HN 0.516 nan 8.270 nan 0.000 0.633 142 N N 0.156 118.934 118.700 0.131 0.000 2.197 142 N HA 0.078 4.814 4.740 -0.008 0.000 0.201 142 N C 0.531 176.247 175.510 0.344 0.000 1.148 142 N CA 0.957 54.192 53.050 0.307 0.000 0.883 142 N CB 1.583 40.252 38.487 0.304 0.000 1.012 142 N HN 0.371 nan 8.380 nan 0.000 0.507 143 G N 0.895 109.727 108.800 0.053 0.000 2.182 143 G HA2 -0.296 3.659 3.960 -0.008 0.000 0.248 143 G HA3 -0.296 3.659 3.960 -0.008 0.000 0.248 143 G C 0.178 174.995 174.900 -0.138 0.000 1.042 143 G CA 0.308 45.341 45.100 -0.112 0.000 0.775 143 G HN 0.401 nan 8.290 nan 0.000 0.501 144 Y N -0.811 119.474 120.300 -0.024 0.000 2.638 144 Y HA 0.302 4.847 4.550 -0.008 0.000 0.275 144 Y C 2.787 178.651 175.900 -0.060 0.000 1.122 144 Y CA 1.136 59.230 58.100 -0.009 0.000 1.266 144 Y CB -0.231 38.273 38.460 0.074 0.000 1.317 144 Y HN 0.236 nan 8.280 nan 0.000 0.501 145 G N 0.511 109.354 108.800 0.073 0.000 2.529 145 G HA2 -0.352 3.603 3.960 -0.008 0.000 0.219 145 G HA3 -0.352 3.603 3.960 -0.008 0.000 0.219 145 G C 1.863 176.739 174.900 -0.040 0.000 1.177 145 G CA 1.434 46.540 45.100 0.010 0.000 0.773 145 G HN 0.430 nan 8.290 nan 0.000 0.573 146 A N 0.310 123.068 122.820 -0.103 0.000 1.930 146 A HA 0.055 4.370 4.320 -0.008 0.000 0.217 146 A C 2.344 179.785 177.584 -0.237 0.000 1.175 146 A CA 2.187 54.163 52.037 -0.101 0.000 0.627 146 A CB -0.273 18.606 19.000 -0.202 0.000 0.815 146 A HN 0.319 nan 8.150 nan 0.000 0.443 147 K N -0.063 120.183 120.400 -0.257 0.000 2.097 147 K HA 0.101 4.416 4.320 -0.008 0.000 0.205 147 K C 1.707 178.181 176.600 -0.210 0.000 1.050 147 K CA 0.851 56.948 56.287 -0.318 0.000 0.938 147 K CB -0.446 31.897 32.500 -0.262 0.000 0.718 147 K HN 0.491 nan 8.250 nan 0.000 0.442 148 L N -0.061 121.139 121.223 -0.038 0.000 2.046 148 L HA -0.277 4.059 4.340 -0.008 0.000 0.208 148 L C 2.528 179.483 176.870 0.143 0.000 1.077 148 L CA 1.086 55.996 54.840 0.116 0.000 0.747 148 L CB -0.561 41.610 42.059 0.186 0.000 0.896 148 L HN 0.357 nan 8.230 nan 0.000 0.432 149 C N 0.266 119.556 119.300 -0.016 0.000 2.432 149 C HA -0.188 4.267 4.460 -0.008 0.000 0.277 149 C C 2.821 177.749 174.990 -0.104 0.000 1.249 149 C CA 1.408 60.396 59.018 -0.051 0.000 1.725 149 C CB -0.968 26.675 27.740 -0.162 0.000 2.028 149 C HN 0.601 nan 8.230 nan 0.000 0.477 150 N N 0.778 119.153 118.700 -0.542 0.000 2.061 150 N HA -0.107 4.628 4.740 -0.008 0.000 0.193 150 N C 1.554 176.887 175.510 -0.296 0.000 1.030 150 N CA 2.110 54.686 53.050 -0.790 0.000 0.856 150 N CB -0.587 37.120 38.487 -1.299 0.000 1.023 150 N HN 0.636 nan 8.380 nan 0.000 0.424 151 I N -0.609 119.800 120.570 -0.269 0.000 2.264 151 I HA -0.236 3.930 4.170 -0.008 0.000 0.248 151 I C 0.713 176.612 176.117 -0.362 0.000 1.111 151 I CA 0.934 62.048 61.300 -0.311 0.000 1.382 151 I CB -0.235 37.538 38.000 -0.379 0.000 1.060 151 I HN 0.008 nan 8.210 nan 0.000 0.418 152 F N 0.377 120.319 119.950 -0.013 0.000 2.713 152 F HA 0.209 4.731 4.527 -0.008 0.000 0.294 152 F C 0.741 176.657 175.800 0.194 0.000 1.152 152 F CA -0.010 58.026 58.000 0.060 0.000 1.385 152 F CB -0.085 39.017 39.000 0.171 0.000 0.981 152 F HN -0.186 nan 8.300 nan 0.000 0.514 153 S N -0.858 114.999 115.700 0.263 0.000 2.513 153 S HA 0.219 4.684 4.470 -0.008 0.000 0.299 153 S C 1.163 175.910 174.600 0.246 0.000 1.087 153 S CA -0.452 57.963 58.200 0.358 0.000 1.012 153 S CB 1.593 65.088 63.200 0.492 0.000 1.044 153 S HN 0.383 nan 8.310 nan 0.000 0.485 154 T N -0.692 114.014 114.554 0.254 0.000 2.951 154 T HA 0.098 4.443 4.350 -0.008 0.000 0.268 154 T C 0.392 175.233 174.700 0.235 0.000 1.073 154 T CA 0.716 62.936 62.100 0.200 0.000 1.134 154 T CB -0.013 68.969 68.868 0.189 0.000 0.884 154 T HN 0.625 nan 8.240 nan 0.000 0.479 155 E N -0.840 119.542 120.200 0.304 0.000 2.335 155 E HA 0.531 4.876 4.350 -0.008 0.000 0.280 155 E C -2.314 174.551 176.600 0.442 0.000 0.918 155 E CA -0.952 55.642 56.400 0.323 0.000 0.765 155 E CB 1.944 31.780 29.700 0.227 0.000 1.218 155 E HN 0.265 nan 8.360 nan 0.000 0.425 156 F N 5.402 125.535 119.950 0.305 0.000 2.585 156 F HA 0.538 5.061 4.527 -0.007 0.000 0.319 156 F C -1.717 174.305 175.800 0.371 0.000 1.165 156 F CA -0.437 57.759 58.000 0.327 0.000 0.949 156 F CB 0.942 40.089 39.000 0.245 0.000 1.218 156 F HN 0.342 nan 8.300 nan 0.000 0.453 157 I N 7.159 127.680 120.570 -0.082 0.000 2.436 157 I HA 0.370 4.535 4.170 -0.008 0.000 0.289 157 I C -1.406 174.619 176.117 -0.152 0.000 1.010 157 I CA -1.069 60.242 61.300 0.019 0.000 1.098 157 I CB 1.960 39.964 38.000 0.006 0.000 1.266 157 I HN 0.438 nan 8.210 nan 0.000 0.434 158 L N 6.863 128.121 121.223 0.059 0.000 2.296 158 L HA 0.507 4.842 4.340 -0.008 0.000 0.286 158 L C -0.431 176.447 176.870 0.012 0.000 1.023 158 L CA 0.175 54.976 54.840 -0.065 0.000 0.812 158 L CB 1.355 43.388 42.059 -0.042 0.000 1.223 158 L HN 0.627 nan 8.230 nan 0.000 0.421 159 E N 2.915 123.097 120.200 -0.029 0.000 2.210 159 E HA 0.601 4.946 4.350 -0.008 0.000 0.266 159 E C -1.482 175.065 176.600 -0.088 0.000 0.883 159 E CA -0.501 55.901 56.400 0.004 0.000 0.761 159 E CB 1.677 31.420 29.700 0.071 0.000 1.156 159 E HN 0.662 nan 8.360 nan 0.000 0.412 160 T N 1.851 116.293 114.554 -0.187 0.000 2.932 160 T HA 0.712 5.057 4.350 -0.008 0.000 0.318 160 T C -1.940 172.432 174.700 -0.548 0.000 1.265 160 T CA -0.289 61.566 62.100 -0.409 0.000 1.036 160 T CB 1.380 70.113 68.868 -0.225 0.000 1.209 160 T HN 0.520 nan 8.240 nan 0.000 0.484 161 A N 3.069 125.397 122.820 -0.819 0.000 2.356 161 A HA 0.733 5.048 4.320 -0.008 0.000 0.310 161 A C -1.146 176.194 177.584 -0.407 0.000 1.075 161 A CA -0.612 50.979 52.037 -0.743 0.000 0.746 161 A CB 1.468 19.656 19.000 -1.353 0.000 1.221 161 A HN 0.827 nan 8.150 nan 0.000 0.443 162 D N 1.609 121.880 120.400 -0.216 0.000 2.362 162 D HA 0.536 5.171 4.640 -0.008 0.000 0.247 162 D C 0.634 176.945 176.300 0.018 0.000 1.050 162 D CA -0.525 53.428 54.000 -0.078 0.000 0.839 162 D CB 1.215 41.982 40.800 -0.054 0.000 1.283 162 D HN 0.208 nan 8.370 nan 0.000 0.477 163 L N 2.577 123.832 121.223 0.054 0.000 2.375 163 L HA 0.125 4.461 4.340 -0.008 0.000 0.215 163 L C 1.842 178.750 176.870 0.063 0.000 1.108 163 L CA 0.873 55.769 54.840 0.094 0.000 0.830 163 L CB -1.148 40.967 42.059 0.093 0.000 0.959 163 L HN 0.597 nan 8.230 nan 0.000 0.457 164 N N -0.486 118.239 118.700 0.041 0.000 2.166 164 N HA -0.159 4.576 4.740 -0.008 0.000 0.186 164 N C 1.738 177.272 175.510 0.039 0.000 1.019 164 N CA 1.414 54.484 53.050 0.034 0.000 0.856 164 N CB 0.400 38.900 38.487 0.023 0.000 0.993 164 N HN 0.188 nan 8.380 nan 0.000 0.426 165 V N -0.149 119.793 119.914 0.045 0.000 3.565 165 V HA 0.234 4.349 4.120 -0.008 0.000 0.260 165 V C 0.638 176.772 176.094 0.068 0.000 1.231 165 V CA 0.922 63.254 62.300 0.054 0.000 1.100 165 V CB -0.032 31.827 31.823 0.060 0.000 0.807 165 V HN 0.413 nan 8.190 nan 0.000 0.454 166 G N 1.309 110.161 108.800 0.086 0.000 2.298 166 G HA2 -0.235 3.720 3.960 -0.008 0.000 0.287 166 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.287 166 G C -0.164 174.825 174.900 0.147 0.000 1.075 166 G CA 0.712 45.888 45.100 0.127 0.000 0.960 166 G HN 0.623 nan 8.290 nan 0.000 0.502 167 Q N -1.316 118.559 119.800 0.125 0.000 2.495 167 Q HA 0.673 5.009 4.340 -0.008 0.000 0.287 167 Q C -0.303 175.691 176.000 -0.010 0.000 1.078 167 Q CA -1.024 54.834 55.803 0.092 0.000 0.793 167 Q CB 2.147 30.921 28.738 0.059 0.000 1.459 167 Q HN 0.265 nan 8.270 nan 0.000 0.422 168 K N 0.981 121.367 120.400 -0.023 0.000 2.259 168 K HA 0.440 4.755 4.320 -0.008 0.000 0.252 168 K C -2.007 174.566 176.600 -0.045 0.000 0.936 168 K CA -0.526 55.672 56.287 -0.147 0.000 0.810 168 K CB 1.280 33.700 32.500 -0.134 0.000 1.143 168 K HN 0.637 nan 8.250 nan 0.000 0.427 169 Y N 3.485 123.659 120.300 -0.210 0.000 2.338 169 Y HA 0.473 5.019 4.550 -0.007 0.000 0.333 169 Y C -1.686 174.124 175.900 -0.151 0.000 0.968 169 Y CA -0.751 57.238 58.100 -0.185 0.000 1.123 169 Y CB 1.473 39.819 38.460 -0.190 0.000 1.165 169 Y HN 0.239 nan 8.280 nan 0.000 0.452 170 V N 6.594 126.318 119.914 -0.316 0.000 2.531 170 V HA 0.441 4.556 4.120 -0.008 0.000 0.301 170 V C -0.966 174.914 176.094 -0.356 0.000 1.034 170 V CA -0.660 61.516 62.300 -0.208 0.000 0.865 170 V CB 1.664 33.408 31.823 -0.132 0.000 0.995 170 V HN 0.777 nan 8.190 nan 0.000 0.424 171 Q N 3.660 123.348 119.800 -0.187 0.000 2.305 171 Q HA 0.531 4.866 4.340 -0.008 0.000 0.271 171 Q C -1.201 174.745 176.000 -0.089 0.000 1.046 171 Q CA -0.739 54.915 55.803 -0.249 0.000 0.798 171 Q CB 2.354 30.914 28.738 -0.298 0.000 1.286 171 Q HN 0.729 nan 8.270 nan 0.000 0.435 172 K N 4.176 124.490 120.400 -0.143 0.000 2.274 172 K HA 0.358 4.674 4.320 -0.008 0.000 0.262 172 K C -1.326 175.344 176.600 0.117 0.000 0.961 172 K CA -0.484 55.845 56.287 0.070 0.000 0.833 172 K CB 0.989 33.469 32.500 -0.033 0.000 1.102 172 K HN 0.539 nan 8.250 nan 0.000 0.436 173 W N 2.644 124.112 121.300 0.280 0.000 2.578 173 W HA 0.379 5.035 4.660 -0.007 0.000 0.353 173 W C 0.014 176.679 176.519 0.244 0.000 1.088 173 W CA -0.612 56.883 57.345 0.250 0.000 1.235 173 W CB 1.847 31.430 29.460 0.205 0.000 1.362 173 W HN 0.623 nan 8.180 nan 0.000 0.592 174 E N -0.121 120.321 120.200 0.403 0.000 2.433 174 E HA 0.157 4.502 4.350 -0.008 0.000 0.273 174 E C -0.814 175.902 176.600 0.193 0.000 0.950 174 E CA -0.866 55.703 56.400 0.282 0.000 0.796 174 E CB 1.971 31.820 29.700 0.249 0.000 1.330 174 E HN 0.420 nan 8.360 nan 0.000 0.455 175 N N 1.998 120.784 118.700 0.144 0.000 2.641 175 N HA -0.223 4.512 4.740 -0.008 0.000 0.267 175 N C -1.229 174.300 175.510 0.031 0.000 1.087 175 N CA 0.561 53.656 53.050 0.075 0.000 0.731 175 N CB -1.154 37.366 38.487 0.054 0.000 0.886 175 N HN 0.701 nan 8.380 nan 0.000 0.547 176 N N -0.289 118.420 118.700 0.015 0.000 2.727 176 N HA -0.262 4.473 4.740 -0.008 0.000 0.249 176 N C 0.700 176.155 175.510 -0.092 0.000 1.048 176 N CA 0.967 53.965 53.050 -0.086 0.000 0.714 176 N CB -0.654 37.731 38.487 -0.171 0.000 0.959 176 N HN 0.724 nan 8.380 nan 0.000 0.544 177 M N -1.965 117.629 119.600 -0.011 0.000 2.907 177 M HA -0.338 4.137 4.480 -0.008 0.000 0.186 177 M C 1.247 177.600 176.300 0.089 0.000 0.631 177 M CA 1.542 56.847 55.300 0.008 0.000 0.700 177 M CB -1.331 31.139 32.600 -0.217 0.000 2.523 177 M HN 0.564 nan 8.290 nan 0.000 0.323 178 S N -0.424 115.305 115.700 0.049 0.000 2.436 178 S HA 0.168 4.633 4.470 -0.008 0.000 0.228 178 S C 0.706 175.327 174.600 0.035 0.000 1.014 178 S CA 0.152 58.365 58.200 0.022 0.000 0.950 178 S CB 0.129 63.322 63.200 -0.011 0.000 0.784 178 S HN 0.543 nan 8.310 nan 0.000 0.504 179 I N 2.058 122.664 120.570 0.060 0.000 2.312 179 I HA 0.363 4.528 4.170 -0.008 0.000 0.290 179 I C -0.405 175.695 176.117 -0.028 0.000 1.008 179 I CA -1.038 60.242 61.300 -0.033 0.000 1.226 179 I CB 0.501 38.460 38.000 -0.068 0.000 1.371 179 I HN 0.284 nan 8.210 nan 0.000 0.468 180 C N 7.898 127.100 119.300 -0.163 0.000 2.291 180 C HA 0.420 4.875 4.460 -0.008 0.000 0.322 180 C C 0.317 175.079 174.990 -0.380 0.000 1.205 180 C CA -0.436 58.362 59.018 -0.366 0.000 1.495 180 C CB -0.393 27.202 27.740 -0.241 0.000 2.127 180 C HN 0.685 nan 8.230 nan 0.000 0.452 181 H N 4.860 123.735 119.070 -0.325 0.000 2.652 181 H HA 0.225 4.777 4.556 -0.006 0.000 0.349 181 H C -2.013 173.152 175.328 -0.273 0.000 1.099 181 H CA -0.809 55.100 56.048 -0.231 0.000 1.417 181 H CB 0.790 30.440 29.762 -0.187 0.000 1.457 181 H HN 0.504 nan 8.280 nan 0.000 0.568 182 P HA -0.030 nan 4.420 nan 0.000 0.265 182 P C -2.240 174.947 177.300 -0.189 0.000 1.187 182 P CA -0.680 62.360 63.100 -0.100 0.000 0.766 182 P CB -0.102 31.568 31.700 -0.051 0.000 0.820 183 P HA 0.113 nan 4.420 nan 0.000 0.271 183 P C -0.586 176.455 177.300 -0.431 0.000 1.218 183 P CA -0.029 62.742 63.100 -0.549 0.000 0.780 183 P CB 0.715 31.849 31.700 -0.944 0.000 0.901 184 K N 3.081 123.221 120.400 -0.434 0.000 2.281 184 K HA 0.405 4.721 4.320 -0.008 0.000 0.272 184 K C -0.615 175.798 176.600 -0.311 0.000 1.048 184 K CA -0.554 55.560 56.287 -0.288 0.000 0.898 184 K CB 0.075 32.456 32.500 -0.198 0.000 1.128 184 K HN 0.443 nan 8.250 nan 0.000 0.460 185 I N 4.304 124.733 120.570 -0.235 0.000 2.362 185 I HA 0.209 4.374 4.170 -0.008 0.000 0.289 185 I C 0.134 176.210 176.117 -0.067 0.000 0.994 185 I CA -0.600 60.603 61.300 -0.160 0.000 1.158 185 I CB 1.854 39.757 38.000 -0.160 0.000 1.315 185 I HN 0.628 nan 8.210 nan 0.000 0.451 186 T N 0.937 115.475 114.554 -0.027 0.000 2.916 186 T HA 0.402 4.748 4.350 -0.008 0.000 0.292 186 T C -0.152 174.585 174.700 0.062 0.000 1.064 186 T CA -0.831 61.278 62.100 0.016 0.000 1.011 186 T CB 1.820 70.701 68.868 0.023 0.000 1.152 186 T HN 0.386 nan 8.240 nan 0.000 0.510 187 S N 0.399 116.141 115.700 0.070 0.000 2.549 187 S HA 0.324 4.789 4.470 -0.008 0.000 0.283 187 S C -1.278 173.421 174.600 0.164 0.000 1.320 187 S CA -0.466 57.790 58.200 0.094 0.000 1.058 187 S CB -0.371 62.862 63.200 0.055 0.000 0.882 187 S HN 0.714 nan 8.310 nan 0.000 0.498 188 Y N 4.325 124.634 120.300 0.016 0.000 2.475 188 Y HA 0.436 4.981 4.550 -0.009 0.000 0.343 188 Y C 0.039 175.953 175.900 0.024 0.000 1.068 188 Y CA -0.577 57.537 58.100 0.024 0.000 1.307 188 Y CB 0.721 39.196 38.460 0.025 0.000 1.097 188 Y HN 0.623 nan 8.280 nan 0.000 0.530 189 K N 3.416 123.706 120.400 -0.183 0.000 2.372 189 K HA 0.206 4.521 4.320 -0.008 0.000 0.200 189 K C 1.353 177.757 176.600 -0.326 0.000 1.022 189 K CA 0.408 56.593 56.287 -0.169 0.000 1.125 189 K CB -0.124 32.325 32.500 -0.085 0.000 0.855 189 K HN 0.702 nan 8.250 nan 0.000 0.524 190 K N 1.082 121.052 120.400 -0.718 0.000 3.017 190 K HA 0.225 4.541 4.320 -0.008 0.000 0.359 190 K C 1.372 177.718 176.600 -0.423 0.000 1.033 190 K CA 0.818 56.715 56.287 -0.649 0.000 1.190 190 K CB -1.213 30.785 32.500 -0.838 0.000 1.083 190 K HN 0.223 nan 8.250 nan 0.000 0.470 191 G N 0.398 109.045 108.800 -0.255 0.000 3.022 191 G HA2 0.448 4.403 3.960 -0.008 0.000 0.157 191 G HA3 0.448 4.403 3.960 -0.008 0.000 0.157 191 G C -1.812 173.201 174.900 0.189 0.000 1.691 191 G CA 0.241 45.346 45.100 0.008 0.000 1.079 191 G HN 0.685 nan 8.290 nan 0.000 0.549 192 P HA 0.261 nan 4.420 nan 0.000 0.278 192 P C -0.165 177.346 177.300 0.353 0.000 1.266 192 P CA -0.348 62.895 63.100 0.239 0.000 0.807 192 P CB 1.176 32.972 31.700 0.159 0.000 1.094 193 S N 0.358 116.188 115.700 0.217 0.000 2.585 193 S HA 0.513 4.978 4.470 -0.008 0.000 0.273 193 S C -0.328 174.390 174.600 0.198 0.000 1.339 193 S CA -0.059 58.212 58.200 0.117 0.000 1.028 193 S CB -0.369 62.859 63.200 0.047 0.000 0.906 193 S HN 0.653 nan 8.310 nan 0.000 0.528 194 Y N -2.563 117.720 120.300 -0.028 0.000 2.702 194 Y HA 0.670 5.215 4.550 -0.009 0.000 0.336 194 Y C -1.208 174.670 175.900 -0.036 0.000 1.203 194 Y CA -1.130 56.956 58.100 -0.022 0.000 1.072 194 Y CB 0.719 39.169 38.460 -0.017 0.000 1.327 194 Y HN 0.602 nan 8.280 nan 0.000 0.456 195 T N 2.557 117.186 114.554 0.125 0.000 2.861 195 T HA 0.511 4.856 4.350 -0.008 0.000 0.287 195 T C -1.578 173.227 174.700 0.175 0.000 1.003 195 T CA -0.899 61.233 62.100 0.053 0.000 0.977 195 T CB 1.488 70.377 68.868 0.036 0.000 0.996 195 T HN 0.694 nan 8.240 nan 0.000 0.448 196 K N 2.706 123.186 120.400 0.134 0.000 2.507 196 K HA 0.661 4.977 4.320 -0.008 0.000 0.252 196 K C -1.568 175.028 176.600 -0.008 0.000 0.943 196 K CA -0.629 55.724 56.287 0.108 0.000 0.808 196 K CB 1.304 33.904 32.500 0.166 0.000 1.142 196 K HN 0.358 nan 8.250 nan 0.000 0.426 197 V N 3.484 123.391 119.914 -0.012 0.000 2.384 197 V HA 0.369 4.484 4.120 -0.008 0.000 0.287 197 V C -0.561 175.523 176.094 -0.018 0.000 1.020 197 V CA -0.602 61.630 62.300 -0.114 0.000 0.850 197 V CB 1.608 33.395 31.823 -0.060 0.000 0.987 197 V HN 0.823 nan 8.190 nan 0.000 0.436 198 T N 6.577 121.065 114.554 -0.112 0.000 2.786 198 T HA 0.732 5.077 4.350 -0.008 0.000 0.283 198 T C -0.632 174.073 174.700 0.008 0.000 0.992 198 T CA -0.230 61.861 62.100 -0.016 0.000 0.954 198 T CB 0.689 69.543 68.868 -0.024 0.000 0.934 198 T HN 0.550 nan 8.240 nan 0.000 0.440 199 F N 0.031 119.949 119.950 -0.053 0.000 2.613 199 F HA 0.801 5.324 4.527 -0.008 0.000 0.314 199 F C -0.885 175.016 175.800 0.169 0.000 1.075 199 F CA -1.440 56.608 58.000 0.080 0.000 0.945 199 F CB 1.690 40.830 39.000 0.234 0.000 1.310 199 F HN 0.143 nan 8.300 nan 0.000 0.467 200 K N 3.292 123.873 120.400 0.303 0.000 2.507 200 K HA 0.379 4.694 4.320 -0.008 0.000 0.253 200 K C -2.854 174.002 176.600 0.425 0.000 0.969 200 K CA -1.957 54.494 56.287 0.273 0.000 0.908 200 K CB 1.601 34.274 32.500 0.288 0.000 1.127 200 K HN 0.326 nan 8.250 nan 0.000 0.437 201 P HA -0.094 nan 4.420 nan 0.000 0.266 201 P C -0.502 177.031 177.300 0.388 0.000 1.195 201 P CA -0.078 63.343 63.100 0.535 0.000 0.768 201 P CB 0.601 32.604 31.700 0.505 0.000 0.838 202 D N 2.907 123.536 120.400 0.383 0.000 2.489 202 D HA 0.038 4.674 4.640 -0.008 0.000 0.237 202 D C 1.298 177.726 176.300 0.214 0.000 1.212 202 D CA 0.103 54.223 54.000 0.199 0.000 1.058 202 D CB -0.598 40.255 40.800 0.089 0.000 1.098 202 D HN 0.228 nan 8.370 nan 0.000 0.509 203 L N 1.605 122.948 121.223 0.201 0.000 2.083 203 L HA -0.186 4.149 4.340 -0.008 0.000 0.209 203 L C 2.503 179.478 176.870 0.174 0.000 1.083 203 L CA 1.539 56.529 54.840 0.250 0.000 0.752 203 L CB -0.724 41.370 42.059 0.058 0.000 0.899 203 L HN 0.408 nan 8.230 nan 0.000 0.433 204 T N -3.066 111.525 114.554 0.063 0.000 2.951 204 T HA -0.208 4.137 4.350 -0.008 0.000 0.268 204 T C 1.962 176.665 174.700 0.005 0.000 1.073 204 T CA 0.670 62.791 62.100 0.034 0.000 1.134 204 T CB -0.273 68.601 68.868 0.009 0.000 0.884 204 T HN 0.209 nan 8.240 nan 0.000 0.479 205 R N -0.281 120.179 120.500 -0.066 0.000 2.193 205 R HA 0.081 4.416 4.340 -0.008 0.000 0.229 205 R C 0.861 177.011 176.300 -0.249 0.000 1.110 205 R CA 1.054 57.040 56.100 -0.190 0.000 0.988 205 R CB -0.288 29.827 30.300 -0.308 0.000 0.871 205 R HN 0.462 nan 8.270 nan 0.000 0.458 206 F N -0.801 119.206 119.950 0.094 0.000 2.693 206 F HA 0.324 4.846 4.527 -0.008 0.000 0.303 206 F C 1.353 177.179 175.800 0.043 0.000 1.097 206 F CA 0.318 58.358 58.000 0.067 0.000 1.330 206 F CB 0.751 39.790 39.000 0.065 0.000 1.067 206 F HN 0.112 nan 8.300 nan 0.000 0.565 207 G N 1.116 110.009 108.800 0.155 0.000 2.221 207 G HA2 -0.319 3.636 3.960 -0.008 0.000 0.265 207 G HA3 -0.319 3.636 3.960 -0.008 0.000 0.265 207 G C -0.001 174.956 174.900 0.094 0.000 1.041 207 G CA 0.114 45.274 45.100 0.100 0.000 0.807 207 G HN 0.311 nan 8.290 nan 0.000 0.502 208 M N -1.624 118.042 119.600 0.111 0.000 2.535 208 M HA 0.516 4.991 4.480 -0.008 0.000 0.314 208 M C 1.175 177.501 176.300 0.044 0.000 1.153 208 M CA -0.850 54.496 55.300 0.077 0.000 0.924 208 M CB 2.009 34.665 32.600 0.093 0.000 1.710 208 M HN 0.004 nan 8.290 nan 0.000 0.451 209 K N 0.457 120.871 120.400 0.024 0.000 2.166 209 K HA 0.104 4.419 4.320 -0.008 0.000 0.201 209 K C 0.095 176.691 176.600 -0.006 0.000 1.052 209 K CA 0.802 57.094 56.287 0.008 0.000 0.969 209 K CB 0.642 33.151 32.500 0.014 0.000 0.761 209 K HN 0.625 nan 8.250 nan 0.000 0.459 210 E N -0.640 119.565 120.200 0.008 0.000 2.416 210 E HA 0.196 4.541 4.350 -0.008 0.000 0.280 210 E C -1.525 175.087 176.600 0.020 0.000 1.055 210 E CA -0.559 55.854 56.400 0.022 0.000 0.825 210 E CB 1.017 30.740 29.700 0.040 0.000 1.312 210 E HN -0.099 nan 8.360 nan 0.000 0.452 211 L N 4.027 125.268 121.223 0.029 0.000 2.454 211 L HA 0.212 4.547 4.340 -0.008 0.000 0.284 211 L C -0.131 176.731 176.870 -0.014 0.000 1.139 211 L CA -0.365 54.473 54.840 -0.002 0.000 0.911 211 L CB -0.759 41.294 42.059 -0.011 0.000 1.262 211 L HN 0.502 nan 8.230 nan 0.000 0.453 212 D N 1.212 121.599 120.400 -0.022 0.000 2.414 212 D HA 0.000 4.636 4.640 -0.008 0.000 0.251 212 D C 0.810 177.088 176.300 -0.038 0.000 1.252 212 D CA -0.571 53.415 54.000 -0.023 0.000 0.999 212 D CB 0.577 41.365 40.800 -0.019 0.000 1.093 212 D HN 0.100 nan 8.370 nan 0.000 0.515 213 N N -0.165 118.516 118.700 -0.032 0.000 2.223 213 N HA -0.135 4.601 4.740 -0.008 0.000 0.185 213 N C 0.872 176.351 175.510 -0.052 0.000 1.016 213 N CA 0.934 53.962 53.050 -0.036 0.000 0.863 213 N CB -0.283 38.188 38.487 -0.028 0.000 0.983 213 N HN 0.443 nan 8.380 nan 0.000 0.429 214 D N 0.669 121.034 120.400 -0.058 0.000 2.084 214 D HA -0.101 4.534 4.640 -0.008 0.000 0.194 214 D C 1.982 178.211 176.300 -0.119 0.000 0.990 214 D CA 0.525 54.478 54.000 -0.077 0.000 0.826 214 D CB -0.334 40.425 40.800 -0.068 0.000 0.971 214 D HN 0.176 nan 8.370 nan 0.000 0.453 215 I N 0.372 120.867 120.570 -0.125 0.000 2.315 215 I HA -0.153 4.012 4.170 -0.008 0.000 0.248 215 I C 2.080 178.083 176.117 -0.189 0.000 1.117 215 I CA 0.832 62.023 61.300 -0.182 0.000 1.404 215 I CB -0.016 37.897 38.000 -0.144 0.000 1.071 215 I HN -0.034 nan 8.210 nan 0.000 0.419 216 L N -0.098 121.048 121.223 -0.128 0.000 2.046 216 L HA -0.129 4.206 4.340 -0.008 0.000 0.208 216 L C 2.541 179.366 176.870 -0.075 0.000 1.077 216 L CA 1.432 56.206 54.840 -0.110 0.000 0.747 216 L CB -1.422 40.594 42.059 -0.071 0.000 0.896 216 L HN 0.393 nan 8.230 nan 0.000 0.432 217 G N 0.067 108.828 108.800 -0.065 0.000 2.421 217 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.216 217 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.216 217 G C 1.642 176.531 174.900 -0.018 0.000 1.171 217 G CA 1.190 46.276 45.100 -0.022 0.000 0.775 217 G HN 0.347 nan 8.290 nan 0.000 0.543 218 V N -1.602 118.224 119.914 -0.146 0.000 2.453 218 V HA 0.002 4.118 4.120 -0.008 0.000 0.247 218 V C 2.659 178.668 176.094 -0.141 0.000 1.048 218 V CA 1.914 64.068 62.300 -0.243 0.000 1.049 218 V CB -0.486 30.953 31.823 -0.639 0.000 0.672 218 V HN 0.319 nan 8.190 nan 0.000 0.457 219 M N 0.074 119.588 119.600 -0.143 0.000 2.080 219 M HA -0.153 4.323 4.480 -0.008 0.000 0.260 219 M C 2.646 179.146 176.300 0.333 0.000 1.068 219 M CA 2.411 57.809 55.300 0.163 0.000 1.109 219 M CB -0.437 31.984 32.600 -0.299 0.000 1.342 219 M HN 0.254 nan 8.290 nan 0.000 0.405 220 R N -0.647 119.962 120.500 0.182 0.000 2.081 220 R HA -0.131 4.205 4.340 -0.008 0.000 0.235 220 R C 2.373 178.918 176.300 0.408 0.000 1.131 220 R CA 1.233 57.492 56.100 0.265 0.000 0.960 220 R CB -0.455 29.973 30.300 0.213 0.000 0.856 220 R HN 0.353 nan 8.270 nan 0.000 0.436 221 R N 0.837 121.552 120.500 0.359 0.000 2.105 221 R HA -0.161 4.175 4.340 -0.008 0.000 0.239 221 R C 2.158 178.754 176.300 0.493 0.000 1.135 221 R CA 1.473 57.819 56.100 0.410 0.000 0.967 221 R CB -0.100 30.405 30.300 0.341 0.000 0.861 221 R HN -0.026 nan 8.270 nan 0.000 0.442 222 R N 0.130 120.939 120.500 0.515 0.000 2.120 222 R HA -0.069 4.267 4.340 -0.008 0.000 0.234 222 R C 2.013 178.503 176.300 0.316 0.000 1.123 222 R CA 1.293 57.688 56.100 0.492 0.000 0.975 222 R CB -0.419 30.265 30.300 0.640 0.000 0.866 222 R HN 0.090 nan 8.270 nan 0.000 0.446 223 V N -0.213 119.890 119.914 0.315 0.000 2.427 223 V HA -0.218 3.898 4.120 -0.008 0.000 0.248 223 V C 1.676 177.779 176.094 0.015 0.000 1.051 223 V CA 1.646 64.023 62.300 0.129 0.000 1.048 223 V CB -0.675 31.216 31.823 0.114 0.000 0.666 223 V HN 0.284 nan 8.190 nan 0.000 0.456 224 Y N 0.764 121.105 120.300 0.068 0.000 2.181 224 Y HA -0.218 4.328 4.550 -0.008 0.000 0.288 224 Y C 2.491 178.449 175.900 0.097 0.000 1.146 224 Y CA 1.742 59.874 58.100 0.053 0.000 1.164 224 Y CB -0.438 38.043 38.460 0.034 0.000 0.982 224 Y HN 0.284 nan 8.280 nan 0.000 0.515 225 D N 0.033 120.601 120.400 0.279 0.000 2.116 225 D HA -0.209 4.426 4.640 -0.008 0.000 0.193 225 D C 2.134 178.209 176.300 -0.375 0.000 0.998 225 D CA 1.420 55.343 54.000 -0.128 0.000 0.836 225 D CB -0.323 40.566 40.800 0.147 0.000 0.951 225 D HN 0.177 nan 8.370 nan 0.000 0.449 226 I N 0.827 121.293 120.570 -0.173 0.000 2.179 226 I HA -0.224 3.942 4.170 -0.008 0.000 0.242 226 I C 2.141 178.137 176.117 -0.203 0.000 1.088 226 I CA 1.032 62.214 61.300 -0.197 0.000 1.357 226 I CB -1.192 36.736 38.000 -0.120 0.000 1.051 226 I HN 0.141 nan 8.210 nan 0.000 0.409 227 N N 0.565 119.169 118.700 -0.160 0.000 2.104 227 N HA -0.155 4.580 4.740 -0.008 0.000 0.190 227 N C 2.027 177.463 175.510 -0.124 0.000 1.024 227 N CA 1.193 54.161 53.050 -0.138 0.000 0.853 227 N CB -0.097 38.299 38.487 -0.152 0.000 1.008 227 N HN 0.379 nan 8.380 nan 0.000 0.424 228 G N -0.267 108.429 108.800 -0.174 0.000 2.418 228 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.217 228 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.217 228 G C 1.588 176.390 174.900 -0.164 0.000 1.158 228 G CA 1.213 46.196 45.100 -0.195 0.000 0.771 228 G HN 0.500 nan 8.290 nan 0.000 0.545 229 S N -0.833 114.626 115.700 -0.402 0.000 2.458 229 S HA 0.234 4.699 4.470 -0.008 0.000 0.223 229 S C 0.674 175.125 174.600 -0.247 0.000 1.019 229 S CA -0.019 57.933 58.200 -0.414 0.000 0.937 229 S CB 0.206 62.978 63.200 -0.713 0.000 0.788 229 S HN 0.013 nan 8.310 nan 0.000 0.511 230 V N 4.160 123.958 119.914 -0.195 0.000 2.370 230 V HA 0.458 4.573 4.120 -0.008 0.000 0.279 230 V C 0.182 176.224 176.094 -0.086 0.000 1.029 230 V CA -0.904 61.318 62.300 -0.130 0.000 0.870 230 V CB 0.976 32.729 31.823 -0.116 0.000 0.984 230 V HN 0.327 nan 8.190 nan 0.000 0.451 231 R N 2.546 123.008 120.500 -0.064 0.000 2.615 231 R HA 0.224 4.559 4.340 -0.008 0.000 0.270 231 R C 0.498 176.779 176.300 -0.031 0.000 1.081 231 R CA -0.317 55.761 56.100 -0.036 0.000 1.154 231 R CB 0.089 30.377 30.300 -0.020 0.000 1.063 231 R HN 0.827 nan 8.270 nan 0.000 0.519 232 D N -0.095 120.293 120.400 -0.021 0.000 2.945 232 D HA -0.164 4.472 4.640 -0.008 0.000 0.225 232 D C -0.619 175.673 176.300 -0.013 0.000 1.158 232 D CA 1.125 55.117 54.000 -0.013 0.000 0.805 232 D CB -1.026 39.770 40.800 -0.008 0.000 1.098 232 D HN 0.560 nan 8.370 nan 0.000 0.426 233 I N -3.216 117.339 120.570 -0.024 0.000 2.689 233 I HA 0.522 4.687 4.170 -0.008 0.000 0.299 233 I C -0.295 175.802 176.117 -0.033 0.000 1.059 233 I CA -1.081 60.208 61.300 -0.018 0.000 1.055 233 I CB 2.032 40.018 38.000 -0.022 0.000 1.243 233 I HN -0.182 nan 8.210 nan 0.000 0.425 234 N N 3.450 122.146 118.700 -0.006 0.000 2.455 234 N HA 0.550 5.285 4.740 -0.008 0.000 0.280 234 N C -1.178 174.296 175.510 -0.060 0.000 1.055 234 N CA -0.687 52.331 53.050 -0.055 0.000 0.961 234 N CB 2.249 40.764 38.487 0.047 0.000 1.121 234 N HN 0.371 nan 8.380 nan 0.000 0.476 235 V N 3.033 122.812 119.914 -0.226 0.000 2.409 235 V HA 0.320 4.435 4.120 -0.008 0.000 0.291 235 V C -1.020 174.867 176.094 -0.344 0.000 1.020 235 V CA -0.666 61.527 62.300 -0.179 0.000 0.848 235 V CB 0.346 32.057 31.823 -0.186 0.000 0.990 235 V HN 0.589 nan 8.190 nan 0.000 0.430 236 Y N 4.831 125.074 120.300 -0.094 0.000 2.352 236 Y HA 0.693 5.239 4.550 -0.007 0.000 0.339 236 Y C -0.267 175.581 175.900 -0.085 0.000 0.992 236 Y CA -0.784 57.263 58.100 -0.088 0.000 1.100 236 Y CB 1.988 40.414 38.460 -0.057 0.000 1.192 236 Y HN 0.523 nan 8.280 nan 0.000 0.458 237 L N 4.710 125.944 121.223 0.017 0.000 2.343 237 L HA 0.516 4.852 4.340 -0.008 0.000 0.278 237 L C -0.384 176.501 176.870 0.024 0.000 0.996 237 L CA -0.754 54.086 54.840 0.001 0.000 0.831 237 L CB 0.851 42.868 42.059 -0.070 0.000 1.232 237 L HN 0.710 nan 8.230 nan 0.000 0.413 238 N N 4.397 123.104 118.700 0.011 0.000 2.708 238 N HA -0.212 4.524 4.740 -0.008 0.000 0.251 238 N C 1.012 176.546 175.510 0.040 0.000 1.017 238 N CA 1.520 54.570 53.050 0.000 0.000 0.742 238 N CB -1.187 37.293 38.487 -0.011 0.000 0.943 238 N HN 1.245 nan 8.380 nan 0.000 0.539 239 G N -1.784 107.058 108.800 0.071 0.000 2.217 239 G HA2 -0.350 3.605 3.960 -0.008 0.000 0.246 239 G HA3 -0.350 3.605 3.960 -0.008 0.000 0.246 239 G C -0.016 174.994 174.900 0.183 0.000 0.990 239 G CA 0.528 45.685 45.100 0.094 0.000 0.627 239 G HN 0.584 nan 8.290 nan 0.000 0.522 240 K N 1.520 122.004 120.400 0.139 0.000 2.211 240 K HA 0.548 4.864 4.320 -0.008 0.000 0.275 240 K C 0.011 176.589 176.600 -0.036 0.000 1.024 240 K CA -0.020 56.316 56.287 0.082 0.000 0.887 240 K CB 1.153 33.672 32.500 0.032 0.000 1.084 240 K HN 0.105 nan 8.250 nan 0.000 0.463 241 S N 4.673 120.278 115.700 -0.158 0.000 2.498 241 S HA 0.101 4.566 4.470 -0.008 0.000 0.281 241 S C 1.562 175.949 174.600 -0.356 0.000 1.265 241 S CA -0.413 57.444 58.200 -0.572 0.000 1.071 241 S CB 0.192 63.097 63.200 -0.492 0.000 0.894 241 S HN 0.623 nan 8.310 nan 0.000 0.491 242 L N 4.455 125.422 121.223 -0.427 0.000 2.179 242 L HA 0.120 4.456 4.340 -0.008 0.000 0.208 242 L C 1.256 177.993 176.870 -0.222 0.000 1.096 242 L CA 0.538 55.158 54.840 -0.368 0.000 0.779 242 L CB -0.441 41.266 42.059 -0.587 0.000 0.922 242 L HN 0.773 nan 8.230 nan 0.000 0.443 243 K N 0.745 121.007 120.400 -0.230 0.000 3.035 243 K HA -0.180 4.136 4.320 -0.008 0.000 0.262 243 K C -0.469 176.080 176.600 -0.085 0.000 1.024 243 K CA 0.156 56.357 56.287 -0.143 0.000 0.748 243 K CB -1.241 31.195 32.500 -0.107 0.000 1.247 243 K HN 0.155 nan 8.250 nan 0.000 0.482 244 I N 1.231 121.753 120.570 -0.081 0.000 2.452 244 I HA 0.018 4.183 4.170 -0.008 0.000 0.287 244 I C 1.746 177.842 176.117 -0.034 0.000 1.079 244 I CA 0.227 61.511 61.300 -0.026 0.000 1.387 244 I CB 1.057 39.075 38.000 0.030 0.000 1.404 244 I HN 0.081 nan 8.210 nan 0.000 0.522 245 R N 4.748 125.229 120.500 -0.031 0.000 2.090 245 R HA -0.023 4.312 4.340 -0.008 0.000 0.228 245 R C 0.147 176.435 176.300 -0.019 0.000 1.110 245 R CA 0.725 56.806 56.100 -0.031 0.000 0.973 245 R CB -0.492 29.787 30.300 -0.035 0.000 0.869 245 R HN 0.924 nan 8.270 nan 0.000 0.440 246 N N -3.817 114.875 118.700 -0.013 0.000 3.373 246 N HA -0.043 4.692 4.740 -0.008 0.000 0.275 246 N C -0.022 175.520 175.510 0.054 0.000 1.489 246 N CA -0.651 52.409 53.050 0.018 0.000 0.872 246 N CB -0.405 38.080 38.487 -0.004 0.000 1.555 246 N HN -0.196 nan 8.380 nan 0.000 0.500 247 F N 0.458 120.377 119.950 -0.052 0.000 2.234 247 F HA 0.180 4.702 4.527 -0.008 0.000 0.299 247 F C 2.065 177.809 175.800 -0.093 0.000 1.087 247 F CA 1.432 59.433 58.000 0.003 0.000 1.340 247 F CB 0.014 39.081 39.000 0.111 0.000 1.031 247 F HN 0.690 nan 8.300 nan 0.000 0.500 248 K N 0.132 120.259 120.400 -0.455 0.000 2.057 248 K HA -0.246 4.069 4.320 -0.008 0.000 0.207 248 K C 2.139 178.487 176.600 -0.420 0.000 1.049 248 K CA 1.506 57.341 56.287 -0.753 0.000 0.931 248 K CB -0.396 31.464 32.500 -1.067 0.000 0.714 248 K HN 0.171 nan 8.250 nan 0.000 0.440 249 N N 0.329 118.873 118.700 -0.260 0.000 2.149 249 N HA -0.231 4.504 4.740 -0.008 0.000 0.188 249 N C 1.678 177.097 175.510 -0.151 0.000 1.019 249 N CA 1.392 54.343 53.050 -0.165 0.000 0.857 249 N CB -0.362 38.073 38.487 -0.088 0.000 0.997 249 N HN 0.326 nan 8.380 nan 0.000 0.426 250 Y N 0.808 120.957 120.300 -0.252 0.000 2.145 250 Y HA -0.135 4.410 4.550 -0.008 0.000 0.286 250 Y C 2.261 178.008 175.900 -0.256 0.000 1.145 250 Y CA 1.589 59.564 58.100 -0.209 0.000 1.148 250 Y CB -0.524 37.822 38.460 -0.191 0.000 0.981 250 Y HN -0.093 nan 8.280 nan 0.000 0.507 251 V N 0.913 120.496 119.914 -0.552 0.000 2.392 251 V HA -0.307 3.808 4.120 -0.008 0.000 0.249 251 V C 2.054 177.824 176.094 -0.541 0.000 1.059 251 V CA 2.336 64.162 62.300 -0.790 0.000 1.051 251 V CB -0.654 30.559 31.823 -1.018 0.000 0.658 251 V HN 0.444 nan 8.190 nan 0.000 0.455 252 E N -0.067 119.891 120.200 -0.403 0.000 2.333 252 E HA -0.144 4.201 4.350 -0.008 0.000 0.198 252 E C 2.030 178.481 176.600 -0.249 0.000 1.007 252 E CA 0.664 56.894 56.400 -0.284 0.000 0.845 252 E CB -0.189 29.381 29.700 -0.215 0.000 0.766 252 E HN 0.562 nan 8.360 nan 0.000 0.507 253 L N -0.374 120.661 121.223 -0.314 0.000 2.362 253 L HA -0.157 4.179 4.340 -0.008 0.000 0.219 253 L C 1.396 177.990 176.870 -0.459 0.000 1.134 253 L CA 0.897 55.522 54.840 -0.357 0.000 0.807 253 L CB -0.236 41.558 42.059 -0.443 0.000 0.927 253 L HN 0.199 nan 8.230 nan 0.000 0.447 254 Y N -1.515 118.531 120.300 -0.423 0.000 2.466 254 Y HA -0.038 4.508 4.550 -0.008 0.000 0.272 254 Y C 1.956 177.710 175.900 -0.243 0.000 1.169 254 Y CA -0.182 57.679 58.100 -0.398 0.000 1.285 254 Y CB 0.153 38.259 38.460 -0.590 0.000 1.078 254 Y HN 0.051 nan 8.280 nan 0.000 0.523 255 L N 0.697 121.852 121.223 -0.114 0.000 2.012 255 L HA -0.226 4.109 4.340 -0.008 0.000 0.210 255 L C 2.137 178.986 176.870 -0.035 0.000 1.073 255 L CA 1.900 56.688 54.840 -0.086 0.000 0.748 255 L CB -0.468 41.529 42.059 -0.103 0.000 0.891 255 L HN -0.017 nan 8.230 nan 0.000 0.431 256 K N -0.638 119.736 120.400 -0.043 0.000 2.032 256 K HA -0.169 4.146 4.320 -0.008 0.000 0.209 256 K C 2.331 178.947 176.600 0.026 0.000 1.048 256 K CA 1.698 57.972 56.287 -0.021 0.000 0.927 256 K CB -0.704 31.767 32.500 -0.048 0.000 0.712 256 K HN 0.556 nan 8.250 nan 0.000 0.441 257 S N 1.051 116.798 115.700 0.078 0.000 2.402 257 S HA -0.070 4.395 4.470 -0.008 0.000 0.229 257 S C 2.109 176.818 174.600 0.182 0.000 1.021 257 S CA 0.670 58.967 58.200 0.162 0.000 0.974 257 S CB -0.175 63.230 63.200 0.341 0.000 0.800 257 S HN 0.217 nan 8.310 nan 0.000 0.484 258 L N 1.042 122.365 121.223 0.167 0.000 2.109 258 L HA 0.101 4.437 4.340 -0.008 0.000 0.207 258 L C 3.328 180.244 176.870 0.076 0.000 1.086 258 L CA 1.509 56.430 54.840 0.136 0.000 0.760 258 L CB -0.925 41.176 42.059 0.070 0.000 0.910 258 L HN 0.592 nan 8.230 nan 0.000 0.437 259 E N 1.101 121.327 120.200 0.044 0.000 2.347 259 E HA -0.014 4.332 4.350 -0.008 0.000 0.196 259 E C 1.386 178.004 176.600 0.031 0.000 1.008 259 E CA 1.085 57.501 56.400 0.027 0.000 0.852 259 E CB -0.711 28.994 29.700 0.008 0.000 0.783 259 E HN 0.524 nan 8.360 nan 0.000 0.505 277 P HA 0.414 nan 4.420 nan 0.000 0.272 277 P C 0.737 178.063 177.300 0.043 0.000 1.223 277 P CA -0.091 63.030 63.100 0.035 0.000 0.784 277 P CB 1.193 32.917 31.700 0.040 0.000 0.923 278 T N 0.144 114.711 114.554 0.021 0.000 2.812 278 T HA 0.056 4.402 4.350 -0.008 0.000 0.264 278 T C 0.999 175.700 174.700 0.001 0.000 1.042 278 T CA 0.832 62.939 62.100 0.011 0.000 1.140 278 T CB -0.082 68.780 68.868 -0.010 0.000 0.870 278 T HN 0.310 nan 8.240 nan 0.000 0.445 279 I N 1.810 122.374 120.570 -0.010 0.000 2.404 279 I HA 0.407 4.572 4.170 -0.008 0.000 0.293 279 I C -0.589 175.581 176.117 0.088 0.000 0.992 279 I CA -0.920 60.376 61.300 -0.007 0.000 1.149 279 I CB 1.483 39.403 38.000 -0.134 0.000 1.315 279 I HN 0.076 nan 8.210 nan 0.000 0.446 280 L N 6.889 128.225 121.223 0.188 0.000 2.276 280 L HA 0.381 4.716 4.340 -0.008 0.000 0.286 280 L C -0.802 176.311 176.870 0.403 0.000 1.024 280 L CA -0.628 54.356 54.840 0.241 0.000 0.826 280 L CB 1.110 43.249 42.059 0.133 0.000 1.211 280 L HN 0.493 nan 8.230 nan 0.000 0.422 281 Y N 3.589 124.033 120.300 0.240 0.000 2.409 281 Y HA 0.589 5.134 4.550 -0.008 0.000 0.339 281 Y C -0.575 175.479 175.900 0.256 0.000 1.033 281 Y CA -0.605 57.636 58.100 0.234 0.000 1.094 281 Y CB 1.728 40.248 38.460 0.101 0.000 1.210 281 Y HN 0.592 nan 8.280 nan 0.000 0.456 282 E N 4.897 124.686 120.200 -0.685 0.000 2.321 282 E HA 0.273 4.619 4.350 -0.008 0.000 0.281 282 E C -1.645 174.460 176.600 -0.825 0.000 0.910 282 E CA -0.949 55.054 56.400 -0.661 0.000 0.770 282 E CB 1.262 30.729 29.700 -0.389 0.000 1.225 282 E HN 0.782 nan 8.360 nan 0.000 0.417 283 R N 5.941 126.113 120.500 -0.548 0.000 2.248 283 R HA 0.153 4.488 4.340 -0.008 0.000 0.328 283 R C 0.836 177.064 176.300 -0.121 0.000 1.067 283 R CA -0.281 55.698 56.100 -0.202 0.000 0.924 283 R CB 0.334 30.647 30.300 0.022 0.000 1.013 283 R HN 0.588 nan 8.270 nan 0.000 0.454 284 I N 2.810 123.331 120.570 -0.081 0.000 2.235 284 I HA -0.083 4.082 4.170 -0.008 0.000 0.241 284 I C 0.564 176.690 176.117 0.015 0.000 1.085 284 I CA 1.032 62.300 61.300 -0.054 0.000 1.378 284 I CB -1.342 36.626 38.000 -0.052 0.000 1.076 284 I HN 0.694 nan 8.210 nan 0.000 0.415 285 N N -0.167 118.584 118.700 0.085 0.000 3.449 285 N HA 0.023 4.758 4.740 -0.008 0.000 0.312 285 N C 0.196 175.775 175.510 0.115 0.000 1.582 285 N CA -0.394 52.716 53.050 0.099 0.000 0.850 285 N CB -0.252 38.307 38.487 0.120 0.000 1.822 285 N HN -0.102 nan 8.380 nan 0.000 0.577 286 N N -0.403 118.357 118.700 0.100 0.000 2.520 286 N HA -0.099 4.636 4.740 -0.008 0.000 0.185 286 N C 0.245 175.786 175.510 0.051 0.000 1.068 286 N CA 0.950 54.042 53.050 0.070 0.000 0.911 286 N CB -0.099 38.419 38.487 0.053 0.000 0.961 286 N HN 0.566 nan 8.380 nan 0.000 0.446 287 R N -1.956 118.607 120.500 0.104 0.000 2.476 287 R HA 0.192 4.527 4.340 -0.008 0.000 0.276 287 R C -0.763 175.388 176.300 -0.247 0.000 0.941 287 R CA -0.147 55.930 56.100 -0.038 0.000 1.088 287 R CB 0.414 30.729 30.300 0.025 0.000 1.216 287 R HN 0.112 nan 8.270 nan 0.000 0.533 288 W N 0.926 122.214 121.300 -0.021 0.000 3.042 288 W HA 0.372 5.027 4.660 -0.007 0.000 0.337 288 W C -0.661 175.826 176.519 -0.053 0.000 1.086 288 W CA -0.465 56.863 57.345 -0.028 0.000 1.236 288 W CB 1.593 31.054 29.460 0.002 0.000 1.381 288 W HN -0.198 nan 8.180 nan 0.000 0.472 289 E N 1.880 122.153 120.200 0.122 0.000 2.272 289 E HA 0.711 5.056 4.350 -0.008 0.000 0.269 289 E C -1.292 175.405 176.600 0.162 0.000 0.877 289 E CA -0.988 55.460 56.400 0.081 0.000 0.755 289 E CB 2.963 32.767 29.700 0.173 0.000 1.192 289 E HN 0.112 nan 8.360 nan 0.000 0.422 290 V N 1.223 121.181 119.914 0.074 0.000 2.876 290 V HA 0.846 4.962 4.120 -0.008 0.000 0.312 290 V C -0.786 175.477 176.094 0.282 0.000 1.085 290 V CA -0.719 61.707 62.300 0.211 0.000 0.945 290 V CB 1.864 33.725 31.823 0.064 0.000 1.017 290 V HN 0.791 nan 8.190 nan 0.000 0.428 291 A N 3.136 126.263 122.820 0.511 0.000 2.498 291 A HA 0.942 5.257 4.320 -0.008 0.000 0.298 291 A C -1.646 176.317 177.584 0.631 0.000 1.075 291 A CA -0.480 51.866 52.037 0.515 0.000 0.714 291 A CB 1.794 20.964 19.000 0.284 0.000 1.299 291 A HN 0.950 nan 8.150 nan 0.000 0.407 292 F N 1.157 121.335 119.950 0.379 0.000 2.540 292 F HA 0.777 5.300 4.527 -0.008 0.000 0.317 292 F C -0.123 175.795 175.800 0.198 0.000 1.104 292 F CA -0.063 58.120 58.000 0.305 0.000 0.913 292 F CB 1.858 40.985 39.000 0.212 0.000 1.170 292 F HN 0.964 nan 8.300 nan 0.000 0.450 293 A N 4.069 126.453 122.820 -0.725 0.000 2.556 293 A HA 0.734 5.049 4.320 -0.008 0.000 0.294 293 A C -1.730 175.341 177.584 -0.854 0.000 1.091 293 A CA -0.809 50.880 52.037 -0.580 0.000 0.704 293 A CB 1.400 20.260 19.000 -0.233 0.000 1.300 293 A HN 0.603 nan 8.150 nan 0.000 0.406 294 V N 1.272 120.972 119.914 -0.358 0.000 2.555 294 V HA 0.410 4.525 4.120 -0.008 0.000 0.286 294 V C 0.890 176.988 176.094 0.007 0.000 1.044 294 V CA 0.014 62.239 62.300 -0.125 0.000 1.026 294 V CB 1.301 33.158 31.823 0.055 0.000 0.981 294 V HN 0.850 nan 8.190 nan 0.000 0.480 295 S N 2.137 117.864 115.700 0.046 0.000 2.541 295 S HA 0.283 4.748 4.470 -0.008 0.000 0.283 295 S C 0.631 175.275 174.600 0.074 0.000 1.196 295 S CA -0.686 57.562 58.200 0.081 0.000 1.062 295 S CB 1.097 64.307 63.200 0.017 0.000 1.009 295 S HN 0.811 nan 8.310 nan 0.000 0.502 296 D N 3.014 123.459 120.400 0.074 0.000 2.301 296 D HA 0.125 4.760 4.640 -0.008 0.000 0.206 296 D C 1.410 177.738 176.300 0.046 0.000 0.979 296 D CA 0.708 54.745 54.000 0.062 0.000 0.874 296 D CB 0.304 41.142 40.800 0.063 0.000 0.968 296 D HN 0.432 nan 8.370 nan 0.000 0.510 297 I N -0.233 120.356 120.570 0.031 0.000 3.132 297 I HA 0.060 4.226 4.170 -0.008 0.000 0.255 297 I C 1.053 177.189 176.117 0.032 0.000 1.118 297 I CA 0.536 61.850 61.300 0.022 0.000 1.463 297 I CB -0.205 37.795 38.000 -0.000 0.000 1.356 297 I HN -0.094 nan 8.210 nan 0.000 0.463 298 S N -0.505 115.204 115.700 0.015 0.000 2.727 298 S HA 0.390 4.856 4.470 -0.008 0.000 0.278 298 S C -0.827 173.796 174.600 0.038 0.000 1.186 298 S CA -0.691 57.540 58.200 0.052 0.000 0.836 298 S CB 1.638 64.866 63.200 0.047 0.000 1.186 298 S HN 0.020 nan 8.310 nan 0.000 0.499 299 F N 2.534 122.458 119.950 -0.043 0.000 2.608 299 F HA 0.396 4.918 4.527 -0.008 0.000 0.380 299 F C 0.168 175.856 175.800 -0.187 0.000 1.083 299 F CA 0.632 58.587 58.000 -0.076 0.000 1.266 299 F CB 0.256 39.239 39.000 -0.029 0.000 1.076 299 F HN 0.506 nan 8.300 nan 0.000 0.574 300 Q N 4.741 123.837 119.800 -1.173 0.000 2.397 300 Q HA 0.364 4.699 4.340 -0.008 0.000 0.275 300 Q C -1.449 173.648 176.000 -1.506 0.000 1.090 300 Q CA -0.994 54.017 55.803 -1.320 0.000 0.809 300 Q CB 2.435 30.247 28.738 -1.542 0.000 1.362 300 Q HN 0.745 nan 8.270 nan 0.000 0.431 301 Q N 0.239 119.430 119.800 -1.015 0.000 2.345 301 Q HA 0.752 5.088 4.340 -0.008 0.000 0.275 301 Q C -1.426 174.361 176.000 -0.356 0.000 1.063 301 Q CA -0.420 55.028 55.803 -0.592 0.000 0.819 301 Q CB 1.856 30.379 28.738 -0.358 0.000 1.356 301 Q HN 0.576 nan 8.270 nan 0.000 0.418 302 I N 2.459 122.854 120.570 -0.292 0.000 2.447 302 I HA 0.660 4.825 4.170 -0.008 0.000 0.287 302 I C -0.927 175.103 176.117 -0.145 0.000 1.023 302 I CA -0.494 60.676 61.300 -0.215 0.000 1.083 302 I CB 2.038 39.918 38.000 -0.200 0.000 1.245 302 I HN 0.909 nan 8.210 nan 0.000 0.434 303 S N 5.142 120.639 115.700 -0.339 0.000 2.564 303 S HA 0.790 5.255 4.470 -0.008 0.000 0.274 303 S C -1.105 173.155 174.600 -0.567 0.000 1.124 303 S CA -0.747 57.322 58.200 -0.218 0.000 0.869 303 S CB 1.874 65.083 63.200 0.016 0.000 1.105 303 S HN 0.288 nan 8.310 nan 0.000 0.472 304 F N 0.274 120.281 119.950 0.095 0.000 2.556 304 F HA 0.650 5.173 4.527 -0.008 0.000 0.314 304 F C -0.668 175.061 175.800 -0.118 0.000 1.106 304 F CA -0.956 57.036 58.000 -0.014 0.000 0.911 304 F CB 2.378 41.324 39.000 -0.089 0.000 1.190 304 F HN 0.462 nan 8.300 nan 0.000 0.448 305 V N 3.215 123.144 119.914 0.025 0.000 2.407 305 V HA 0.296 4.411 4.120 -0.008 0.000 0.291 305 V C -0.543 175.513 176.094 -0.062 0.000 1.018 305 V CA -1.204 61.014 62.300 -0.137 0.000 0.842 305 V CB 1.248 32.952 31.823 -0.197 0.000 0.996 305 V HN 0.841 nan 8.190 nan 0.000 0.426 306 N N 3.812 122.436 118.700 -0.126 0.000 2.716 306 N HA -0.256 4.480 4.740 -0.008 0.000 0.250 306 N C 1.032 176.500 175.510 -0.070 0.000 1.033 306 N CA 1.665 54.656 53.050 -0.097 0.000 0.727 306 N CB -1.240 37.209 38.487 -0.062 0.000 0.950 306 N HN 1.483 nan 8.380 nan 0.000 0.541 307 S N -3.432 112.230 115.700 -0.062 0.000 2.524 307 S HA -0.296 4.170 4.470 -0.008 0.000 0.254 307 S C 0.212 174.837 174.600 0.042 0.000 1.258 307 S CA 0.998 59.160 58.200 -0.063 0.000 1.448 307 S CB -2.159 60.970 63.200 -0.119 0.000 1.806 307 S HN 0.475 nan 8.310 nan 0.000 0.630 308 I N 2.982 123.574 120.570 0.037 0.000 2.556 308 I HA 0.494 4.659 4.170 -0.008 0.000 0.284 308 I C 1.051 177.254 176.117 0.143 0.000 1.114 308 I CA 0.383 61.690 61.300 0.013 0.000 1.418 308 I CB 0.790 38.709 38.000 -0.134 0.000 1.394 308 I HN 0.522 nan 8.210 nan 0.000 0.552 309 A N 4.786 127.683 122.820 0.128 0.000 2.410 309 A HA 0.308 4.623 4.320 -0.008 0.000 0.292 309 A C 0.642 178.196 177.584 -0.050 0.000 1.232 309 A CA -0.447 51.602 52.037 0.022 0.000 0.893 309 A CB -0.567 18.490 19.000 0.095 0.000 1.131 309 A HN 0.775 nan 8.150 nan 0.000 0.530 310 T N 0.887 115.413 114.554 -0.046 0.000 3.688 310 T HA 0.241 4.586 4.350 -0.008 0.000 0.307 310 T C 1.215 175.940 174.700 0.042 0.000 1.382 310 T CA 0.101 62.245 62.100 0.074 0.000 1.136 310 T CB -0.513 68.515 68.868 0.266 0.000 1.207 310 T HN 0.740 nan 8.240 nan 0.000 0.854 311 T N -0.177 114.387 114.554 0.018 0.000 2.962 311 T HA 0.024 4.369 4.350 -0.008 0.000 0.270 311 T C 1.433 176.158 174.700 0.042 0.000 1.088 311 T CA 0.497 62.611 62.100 0.023 0.000 1.127 311 T CB -0.369 68.530 68.868 0.051 0.000 0.883 311 T HN 0.519 nan 8.240 nan 0.000 0.493 312 M N 0.962 120.604 119.600 0.069 0.000 2.419 312 M HA 0.331 4.806 4.480 -0.008 0.000 0.252 312 M C 1.648 178.015 176.300 0.110 0.000 1.143 312 M CA 0.206 55.556 55.300 0.082 0.000 0.985 312 M CB 0.005 32.654 32.600 0.081 0.000 1.489 312 M HN 0.624 nan 8.290 nan 0.000 0.484 313 G N 1.201 110.075 108.800 0.123 0.000 2.561 313 G HA2 -0.092 3.863 3.960 -0.008 0.000 0.289 313 G HA3 -0.092 3.863 3.960 -0.008 0.000 0.289 313 G C 0.256 175.295 174.900 0.233 0.000 1.169 313 G CA -0.128 45.041 45.100 0.115 0.000 0.980 313 G HN 0.922 nan 8.290 nan 0.000 0.550 314 G N -3.530 105.365 108.800 0.159 0.000 2.337 314 G HA2 0.377 4.332 3.960 -0.008 0.000 0.197 314 G HA3 0.377 4.332 3.960 -0.008 0.000 0.197 314 G C 1.137 176.190 174.900 0.255 0.000 1.238 314 G CA 1.640 46.874 45.100 0.223 0.000 1.119 314 G HN 2.353 nan 8.290 nan 0.000 0.514 315 T N -1.286 113.482 114.554 0.358 0.000 2.867 315 T HA -0.091 4.254 4.350 -0.008 0.000 0.268 315 T C 2.013 177.065 174.700 0.587 0.000 1.057 315 T CA 2.464 64.791 62.100 0.379 0.000 1.136 315 T CB -0.545 68.529 68.868 0.343 0.000 0.874 315 T HN 1.125 nan 8.240 nan 0.000 0.466 316 H N 1.273 120.606 119.070 0.438 0.000 2.363 316 H HA 0.131 4.683 4.556 -0.008 0.000 0.301 316 H C 2.166 177.780 175.328 0.477 0.000 1.074 316 H CA 1.009 57.381 56.048 0.539 0.000 1.354 316 H CB -1.277 28.621 29.762 0.227 0.000 1.397 316 H HN 0.325 nan 8.280 nan 0.000 0.516 317 V N 2.374 122.122 119.914 -0.277 0.000 2.295 317 V HA -0.262 3.854 4.120 -0.008 0.000 0.246 317 V C 2.200 178.350 176.094 0.093 0.000 1.049 317 V CA 1.971 64.212 62.300 -0.098 0.000 1.024 317 V CB -0.551 31.186 31.823 -0.143 0.000 0.648 317 V HN 0.381 nan 8.190 nan 0.000 0.447 318 N N -0.335 118.431 118.700 0.110 0.000 2.104 318 N HA -0.211 4.524 4.740 -0.008 0.000 0.190 318 N C 1.756 177.364 175.510 0.163 0.000 1.024 318 N CA 1.742 54.853 53.050 0.102 0.000 0.853 318 N CB -0.646 37.900 38.487 0.099 0.000 1.008 318 N HN 0.620 nan 8.380 nan 0.000 0.424 319 Y N 1.617 121.984 120.300 0.110 0.000 2.165 319 Y HA -0.133 4.413 4.550 -0.008 0.000 0.286 319 Y C 1.981 177.906 175.900 0.042 0.000 1.155 319 Y CA 1.194 59.345 58.100 0.085 0.000 1.164 319 Y CB -0.313 38.267 38.460 0.201 0.000 0.978 319 Y HN -0.072 nan 8.280 nan 0.000 0.513 320 I N 0.017 120.578 120.570 -0.014 0.000 2.193 320 I HA -0.216 3.950 4.170 -0.008 0.000 0.240 320 I C 2.590 178.691 176.117 -0.027 0.000 1.084 320 I CA 1.991 63.221 61.300 -0.118 0.000 1.365 320 I CB -1.921 36.118 38.000 0.065 0.000 1.064 320 I HN 0.395 nan 8.210 nan 0.000 0.410 321 T N -1.350 113.233 114.554 0.049 0.000 2.821 321 T HA -0.153 4.192 4.350 -0.008 0.000 0.267 321 T C 1.559 176.249 174.700 -0.017 0.000 1.046 321 T CA 1.321 63.447 62.100 0.043 0.000 1.139 321 T CB -0.415 68.455 68.868 0.003 0.000 0.871 321 T HN 0.129 nan 8.240 nan 0.000 0.454 322 D N 1.428 121.812 120.400 -0.026 0.000 2.123 322 D HA -0.090 4.545 4.640 -0.008 0.000 0.196 322 D C 2.434 178.707 176.300 -0.045 0.000 0.992 322 D CA 1.151 55.132 54.000 -0.031 0.000 0.833 322 D CB -0.398 40.401 40.800 -0.002 0.000 0.954 322 D HN 0.562 nan 8.370 nan 0.000 0.455 323 Q N -0.190 119.565 119.800 -0.076 0.000 2.061 323 Q HA -0.106 4.229 4.340 -0.008 0.000 0.204 323 Q C 2.441 178.403 176.000 -0.063 0.000 0.984 323 Q CA 0.872 56.618 55.803 -0.095 0.000 0.846 323 Q CB -0.031 28.601 28.738 -0.177 0.000 0.902 323 Q HN 0.363 nan 8.270 nan 0.000 0.421 324 I N -0.359 120.185 120.570 -0.042 0.000 2.233 324 I HA -0.233 3.932 4.170 -0.008 0.000 0.243 324 I C 2.211 178.302 176.117 -0.044 0.000 1.093 324 I CA 0.731 62.013 61.300 -0.029 0.000 1.380 324 I CB -0.229 37.780 38.000 0.015 0.000 1.067 324 I HN 0.023 nan 8.210 nan 0.000 0.413 325 V N 1.175 121.068 119.914 -0.035 0.000 2.343 325 V HA -0.312 3.803 4.120 -0.008 0.000 0.247 325 V C 2.540 178.600 176.094 -0.057 0.000 1.051 325 V CA 1.906 64.178 62.300 -0.048 0.000 1.036 325 V CB -0.750 31.043 31.823 -0.050 0.000 0.654 325 V HN 0.427 nan 8.190 nan 0.000 0.451 326 K N 0.487 120.857 120.400 -0.050 0.000 2.026 326 K HA -0.289 4.026 4.320 -0.008 0.000 0.208 326 K C 2.263 178.833 176.600 -0.050 0.000 1.048 326 K CA 2.073 58.332 56.287 -0.047 0.000 0.929 326 K CB -0.113 32.364 32.500 -0.039 0.000 0.713 326 K HN 0.310 nan 8.250 nan 0.000 0.439 327 K N 1.275 121.644 120.400 -0.052 0.000 2.025 327 K HA -0.055 4.261 4.320 -0.008 0.000 0.207 327 K C 1.908 178.470 176.600 -0.063 0.000 1.049 327 K CA 1.419 57.675 56.287 -0.051 0.000 0.933 327 K CB -0.290 32.182 32.500 -0.048 0.000 0.714 327 K HN 0.230 nan 8.250 nan 0.000 0.438 328 I N 0.466 120.988 120.570 -0.080 0.000 2.286 328 I HA -0.273 3.892 4.170 -0.008 0.000 0.248 328 I C 2.403 178.449 176.117 -0.118 0.000 1.115 328 I CA 1.304 62.538 61.300 -0.109 0.000 1.392 328 I CB -0.428 37.497 38.000 -0.125 0.000 1.065 328 I HN 0.258 nan 8.210 nan 0.000 0.418 329 S N 0.630 116.271 115.700 -0.098 0.000 2.359 329 S HA -0.249 4.216 4.470 -0.008 0.000 0.224 329 S C 1.907 176.464 174.600 -0.072 0.000 1.035 329 S CA 1.887 60.031 58.200 -0.092 0.000 1.018 329 S CB -0.218 62.937 63.200 -0.074 0.000 0.876 329 S HN 0.474 nan 8.310 nan 0.000 0.448 330 E N 0.540 120.708 120.200 -0.054 0.000 2.085 330 E HA -0.122 4.224 4.350 -0.008 0.000 0.194 330 E C 2.064 178.649 176.600 -0.026 0.000 0.994 330 E CA 1.577 57.957 56.400 -0.034 0.000 0.801 330 E CB -0.314 29.370 29.700 -0.027 0.000 0.743 330 E HN 0.580 nan 8.360 nan 0.000 0.453 331 I N 0.898 121.448 120.570 -0.034 0.000 2.208 331 I HA -0.289 3.876 4.170 -0.008 0.000 0.245 331 I C 2.268 178.389 176.117 0.006 0.000 1.097 331 I CA 1.125 62.422 61.300 -0.004 0.000 1.363 331 I CB -0.264 37.728 38.000 -0.013 0.000 1.051 331 I HN 0.099 nan 8.210 nan 0.000 0.413 332 L N 0.869 122.040 121.223 -0.087 0.000 2.156 332 L HA -0.168 4.167 4.340 -0.008 0.000 0.208 332 L C 3.069 179.932 176.870 -0.012 0.000 1.095 332 L CA 1.395 56.173 54.840 -0.104 0.000 0.770 332 L CB -0.876 41.041 42.059 -0.235 0.000 0.914 332 L HN 0.217 nan 8.230 nan 0.000 0.439 333 K N 1.150 121.537 120.400 -0.021 0.000 2.148 333 K HA -0.002 4.314 4.320 -0.008 0.000 0.204 333 K C 1.571 178.180 176.600 0.016 0.000 1.050 333 K CA 1.449 57.733 56.287 -0.006 0.000 0.942 333 K CB -1.198 31.292 32.500 -0.017 0.000 0.724 333 K HN 0.381 nan 8.250 nan 0.000 0.446 341 K N 3.083 123.327 120.400 -0.260 0.000 2.295 341 K HA 0.417 4.733 4.320 -0.008 0.000 0.270 341 K C 1.236 177.635 176.600 -0.334 0.000 1.011 341 K CA 0.285 56.409 56.287 -0.273 0.000 0.953 341 K CB 1.302 33.632 32.500 -0.283 0.000 0.956 341 K HN 0.815 nan 8.250 nan 0.000 0.477 342 S N 1.614 117.218 115.700 -0.159 0.000 2.400 342 S HA -0.180 4.285 4.470 -0.008 0.000 0.232 342 S C 1.625 176.165 174.600 -0.101 0.000 1.025 342 S CA 1.583 59.717 58.200 -0.109 0.000 0.993 342 S CB -0.362 62.816 63.200 -0.037 0.000 0.808 342 S HN 0.686 nan 8.310 nan 0.000 0.478 343 F N 2.077 122.003 119.950 -0.040 0.000 2.269 343 F HA -0.011 4.511 4.527 -0.008 0.000 0.301 343 F C 2.100 177.890 175.800 -0.016 0.000 1.082 343 F CA 0.779 58.757 58.000 -0.037 0.000 1.360 343 F CB -0.818 38.165 39.000 -0.029 0.000 1.041 343 F HN 0.052 nan 8.300 nan 0.000 0.512 344 Q N 1.328 120.675 119.800 -0.753 0.000 2.079 344 Q HA -0.101 4.234 4.340 -0.008 0.000 0.200 344 Q C 2.521 178.431 176.000 -0.149 0.000 0.974 344 Q CA 2.001 57.540 55.803 -0.439 0.000 0.840 344 Q CB -0.456 27.963 28.738 -0.532 0.000 0.898 344 Q HN 0.590 nan 8.270 nan 0.000 0.430 345 I N 0.748 121.229 120.570 -0.149 0.000 2.163 345 I HA -0.267 3.898 4.170 -0.008 0.000 0.240 345 I C 2.611 178.748 176.117 0.033 0.000 1.081 345 I CA 1.157 62.422 61.300 -0.058 0.000 1.353 345 I CB -0.318 37.631 38.000 -0.084 0.000 1.054 345 I HN 0.121 nan 8.210 nan 0.000 0.407 346 K N 1.017 121.428 120.400 0.019 0.000 2.103 346 K HA -0.173 4.142 4.320 -0.008 0.000 0.207 346 K C 1.700 178.410 176.600 0.184 0.000 1.048 346 K CA 1.456 57.767 56.287 0.040 0.000 0.930 346 K CB -0.057 32.372 32.500 -0.117 0.000 0.716 346 K HN 0.295 nan 8.250 nan 0.000 0.444 347 N N 1.039 119.842 118.700 0.172 0.000 2.521 347 N HA -0.052 4.684 4.740 -0.008 0.000 0.188 347 N C 0.336 175.952 175.510 0.176 0.000 1.146 347 N CA 0.467 53.647 53.050 0.216 0.000 0.893 347 N CB 0.087 38.700 38.487 0.211 0.000 0.975 347 N HN 0.293 nan 8.380 nan 0.000 0.451 348 N N 0.213 119.015 118.700 0.170 0.000 2.230 348 N HA 0.157 4.892 4.740 -0.008 0.000 0.202 348 N C -0.186 175.443 175.510 0.198 0.000 1.119 348 N CA 0.113 53.256 53.050 0.155 0.000 0.851 348 N CB 0.705 39.271 38.487 0.131 0.000 0.990 348 N HN 0.199 nan 8.380 nan 0.000 0.497 349 M N 0.254 120.017 119.600 0.273 0.000 2.300 349 M HA 0.316 4.791 4.480 -0.008 0.000 0.348 349 M C -0.840 175.517 176.300 0.095 0.000 1.151 349 M CA -0.455 55.026 55.300 0.302 0.000 1.046 349 M CB 2.044 34.983 32.600 0.564 0.000 1.647 349 M HN -0.115 nan 8.290 nan 0.000 0.451 350 F N 3.736 123.518 119.950 -0.279 0.000 2.403 350 F HA 0.601 5.123 4.527 -0.008 0.000 0.355 350 F C -1.103 174.516 175.800 -0.302 0.000 1.119 350 F CA -1.080 56.697 58.000 -0.371 0.000 1.007 350 F CB 0.889 39.689 39.000 -0.335 0.000 1.194 350 F HN 0.498 nan 8.300 nan 0.000 0.443 351 I N 6.412 127.058 120.570 0.127 0.000 2.441 351 I HA 0.451 4.616 4.170 -0.008 0.000 0.295 351 I C -1.551 174.589 176.117 0.040 0.000 0.994 351 I CA -0.282 61.151 61.300 0.221 0.000 1.144 351 I CB 0.980 39.186 38.000 0.344 0.000 1.314 351 I HN 0.396 nan 8.210 nan 0.000 0.445 352 F N 7.421 127.527 119.950 0.260 0.000 2.467 352 F HA 0.615 5.137 4.527 -0.008 0.000 0.336 352 F C -0.312 175.737 175.800 0.416 0.000 1.123 352 F CA -0.529 57.657 58.000 0.311 0.000 0.964 352 F CB 1.319 40.474 39.000 0.259 0.000 1.136 352 F HN 0.121 nan 8.300 nan 0.000 0.447 353 I N 2.786 123.670 120.570 0.523 0.000 2.533 353 I HA 0.318 4.484 4.170 -0.008 0.000 0.290 353 I C -1.055 175.150 176.117 0.147 0.000 1.056 353 I CA -0.737 60.772 61.300 0.349 0.000 1.057 353 I CB 2.226 40.402 38.000 0.292 0.000 1.240 353 I HN 0.468 nan 8.210 nan 0.000 0.423 354 N N 5.782 124.352 118.700 -0.216 0.000 2.442 354 N HA 0.667 5.402 4.740 -0.008 0.000 0.274 354 N C -1.194 174.077 175.510 -0.398 0.000 1.002 354 N CA -0.398 52.365 53.050 -0.478 0.000 0.910 354 N CB 1.419 39.111 38.487 -1.325 0.000 1.244 354 N HN 0.780 nan 8.380 nan 0.000 0.492 355 C N 2.156 121.191 119.300 -0.442 0.000 3.090 355 C HA 0.727 5.182 4.460 -0.008 0.000 0.305 355 C C -1.046 173.572 174.990 -0.621 0.000 1.292 355 C CA -1.230 57.312 59.018 -0.793 0.000 1.482 355 C CB 0.255 27.085 27.740 -1.517 0.000 1.897 355 C HN 0.553 nan 8.230 nan 0.000 0.469 356 L N 2.705 123.538 121.223 -0.649 0.000 2.313 356 L HA 0.683 5.018 4.340 -0.008 0.000 0.283 356 L C -0.640 175.997 176.870 -0.388 0.000 1.013 356 L CA -0.510 54.092 54.840 -0.397 0.000 0.816 356 L CB 1.404 43.316 42.059 -0.245 0.000 1.236 356 L HN 0.562 nan 8.230 nan 0.000 0.419 357 I N 2.216 122.602 120.570 -0.306 0.000 2.498 357 I HA 0.319 4.484 4.170 -0.008 0.000 0.290 357 I C 0.110 176.157 176.117 -0.116 0.000 1.032 357 I CA -0.647 60.501 61.300 -0.255 0.000 1.073 357 I CB 2.031 39.787 38.000 -0.406 0.000 1.251 357 I HN 0.625 nan 8.210 nan 0.000 0.426 358 E N 4.943 125.122 120.200 -0.035 0.000 2.360 358 E HA 0.110 4.455 4.350 -0.008 0.000 0.269 358 E C -0.244 176.352 176.600 -0.007 0.000 1.022 358 E CA -0.196 56.200 56.400 -0.007 0.000 0.887 358 E CB 0.255 29.971 29.700 0.026 0.000 0.990 358 E HN 0.335 nan 8.360 nan 0.000 0.426 359 N N 2.299 120.998 118.700 -0.002 0.000 2.700 359 N HA -0.132 4.603 4.740 -0.008 0.000 0.265 359 N C -2.483 173.021 175.510 -0.011 0.000 0.975 359 N CA 0.423 53.479 53.050 0.011 0.000 0.800 359 N CB -1.233 37.266 38.487 0.021 0.000 0.908 359 N HN 0.374 nan 8.380 nan 0.000 0.551 360 P HA 0.289 nan 4.420 nan 0.000 0.272 360 P C -0.539 176.627 177.300 -0.223 0.000 1.223 360 P CA -0.184 62.797 63.100 -0.199 0.000 0.784 360 P CB 0.950 32.482 31.700 -0.280 0.000 0.923 361 A N 2.170 124.756 122.820 -0.391 0.000 2.350 361 A HA 0.790 5.105 4.320 -0.008 0.000 0.324 361 A C -1.057 176.209 177.584 -0.530 0.000 1.118 361 A CA -0.514 51.372 52.037 -0.252 0.000 0.783 361 A CB 0.651 19.588 19.000 -0.105 0.000 1.236 361 A HN 0.406 nan 8.150 nan 0.000 0.457 362 F N -0.437 119.514 119.950 0.002 0.000 2.611 362 F HA 0.429 4.951 4.527 -0.007 0.000 0.324 362 F C 1.853 177.652 175.800 -0.002 0.000 1.061 362 F CA 0.115 58.114 58.000 -0.000 0.000 0.954 362 F CB 2.083 41.073 39.000 -0.016 0.000 1.301 362 F HN 0.657 nan 8.300 nan 0.000 0.482 363 T N -2.767 111.904 114.554 0.193 0.000 2.915 363 T HA 0.048 4.393 4.350 -0.008 0.000 0.269 363 T C 0.534 175.273 174.700 0.064 0.000 1.071 363 T CA 1.141 63.299 62.100 0.097 0.000 1.132 363 T CB -0.353 68.562 68.868 0.078 0.000 0.878 363 T HN 0.607 nan 8.240 nan 0.000 0.479 364 S N -0.878 114.868 115.700 0.076 0.000 2.656 364 S HA 0.465 4.930 4.470 -0.008 0.000 0.273 364 S C 0.496 175.077 174.600 -0.032 0.000 1.168 364 S CA -0.556 57.640 58.200 -0.007 0.000 0.817 364 S CB 1.718 64.897 63.200 -0.036 0.000 1.146 364 S HN 0.008 nan 8.310 nan 0.000 0.475 365 Q N 1.202 120.945 119.800 -0.095 0.000 2.181 365 Q HA -0.087 4.249 4.340 -0.008 0.000 0.205 365 Q C 1.838 177.762 176.000 -0.126 0.000 0.980 365 Q CA 2.934 58.673 55.803 -0.107 0.000 0.862 365 Q CB -1.140 27.517 28.738 -0.136 0.000 0.905 365 Q HN 0.968 nan 8.270 nan 0.000 0.429 366 T N -2.516 111.968 114.554 -0.115 0.000 3.035 366 T HA -0.032 4.314 4.350 -0.008 0.000 0.268 366 T C 0.403 174.969 174.700 -0.224 0.000 1.109 366 T CA 0.694 62.712 62.100 -0.137 0.000 1.119 366 T CB -0.251 68.565 68.868 -0.087 0.000 0.900 366 T HN 0.461 nan 8.240 nan 0.000 0.503 367 K N 0.798 121.032 120.400 -0.277 0.000 3.071 367 K HA -0.203 4.112 4.320 -0.008 0.000 0.265 367 K C 0.592 177.012 176.600 -0.300 0.000 1.060 367 K CA 0.962 56.877 56.287 -0.620 0.000 0.767 367 K CB -1.475 30.267 32.500 -1.263 0.000 1.241 367 K HN 0.624 nan 8.250 nan 0.000 0.486 368 E N 0.516 120.680 120.200 -0.060 0.000 2.371 368 E HA -0.082 4.264 4.350 -0.008 0.000 0.194 368 E C 0.543 177.232 176.600 0.148 0.000 1.012 368 E CA 0.471 56.886 56.400 0.024 0.000 0.860 368 E CB 0.238 29.948 29.700 0.016 0.000 0.811 368 E HN 0.345 nan 8.360 nan 0.000 0.502 369 Q N 1.353 121.302 119.800 0.248 0.000 2.294 369 Q HA 0.249 4.584 4.340 -0.008 0.000 0.264 369 Q C -1.552 174.649 176.000 0.335 0.000 0.992 369 Q CA -0.629 55.337 55.803 0.271 0.000 0.747 369 Q CB 1.388 30.226 28.738 0.167 0.000 1.262 369 Q HN 0.037 nan 8.270 nan 0.000 0.452 370 L N 3.647 125.024 121.223 0.256 0.000 2.416 370 L HA 0.261 4.597 4.340 -0.008 0.000 0.272 370 L C 0.825 177.683 176.870 -0.019 0.000 1.161 370 L CA 1.062 55.834 54.840 -0.114 0.000 0.845 370 L CB 1.126 43.047 42.059 -0.230 0.000 1.119 370 L HN 0.855 nan 8.230 nan 0.000 0.464 371 T N -1.422 113.057 114.554 -0.126 0.000 2.975 371 T HA 0.133 4.478 4.350 -0.008 0.000 0.257 371 T C 0.756 175.448 174.700 -0.013 0.000 1.003 371 T CA 0.071 62.157 62.100 -0.025 0.000 0.932 371 T CB -0.418 68.438 68.868 -0.020 0.000 1.087 371 T HN 0.569 nan 8.240 nan 0.000 0.512 372 T N 4.006 118.534 114.554 -0.043 0.000 2.891 372 T HA 0.099 4.444 4.350 -0.008 0.000 0.296 372 T C 0.389 175.148 174.700 0.099 0.000 1.025 372 T CA 0.219 62.346 62.100 0.045 0.000 1.149 372 T CB 0.216 69.136 68.868 0.087 0.000 1.007 372 T HN 0.378 nan 8.240 nan 0.000 0.528 373 R N 2.473 122.942 120.500 -0.053 0.000 2.543 373 R HA 0.164 4.499 4.340 -0.008 0.000 0.277 373 R C 1.606 177.535 176.300 -0.619 0.000 1.074 373 R CA -0.660 55.304 56.100 -0.226 0.000 1.076 373 R CB 0.343 30.538 30.300 -0.176 0.000 0.993 373 R HN 0.398 nan 8.270 nan 0.000 0.459 374 V N 3.352 122.668 119.914 -0.998 0.000 2.317 374 V HA -0.359 3.756 4.120 -0.008 0.000 0.251 374 V C 2.224 177.727 176.094 -0.985 0.000 1.065 374 V CA 2.373 63.637 62.300 -1.727 0.000 1.049 374 V CB -0.684 30.399 31.823 -1.234 0.000 0.651 374 V HN 0.827 nan 8.190 nan 0.000 0.450 375 K N -0.310 119.782 120.400 -0.514 0.000 2.362 375 K HA -0.136 4.180 4.320 -0.008 0.000 0.200 375 K C 0.837 177.340 176.600 -0.162 0.000 1.046 375 K CA 1.650 57.774 56.287 -0.272 0.000 0.952 375 K CB -0.183 32.208 32.500 -0.182 0.000 0.753 375 K HN 0.386 nan 8.250 nan 0.000 0.466 376 D N 0.001 120.306 120.400 -0.159 0.000 2.363 376 D HA 0.059 4.694 4.640 -0.008 0.000 0.214 376 D C 0.888 177.280 176.300 0.153 0.000 1.093 376 D CA -0.058 53.935 54.000 -0.011 0.000 0.837 376 D CB 0.081 40.875 40.800 -0.011 0.000 0.948 376 D HN 0.079 nan 8.370 nan 0.000 0.507 377 F N 1.118 121.051 119.950 -0.028 0.000 2.216 377 F HA 0.042 4.565 4.527 -0.008 0.000 0.300 377 F C 2.325 178.154 175.800 0.048 0.000 1.085 377 F CA 1.186 59.202 58.000 0.026 0.000 1.326 377 F CB -0.643 38.419 39.000 0.102 0.000 1.027 377 F HN 0.185 nan 8.300 nan 0.000 0.497 378 G N -0.427 108.511 108.800 0.230 0.000 2.175 378 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.244 378 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.244 378 G C 0.262 175.267 174.900 0.176 0.000 0.982 378 G CA 0.509 45.699 45.100 0.151 0.000 0.641 378 G HN 0.786 nan 8.290 nan 0.000 0.527 379 S N -1.710 114.151 115.700 0.268 0.000 2.636 379 S HA 0.826 5.291 4.470 -0.008 0.000 0.268 379 S C -0.846 173.924 174.600 0.283 0.000 1.159 379 S CA -0.859 57.508 58.200 0.278 0.000 0.815 379 S CB 2.003 65.435 63.200 0.386 0.000 1.130 379 S HN 0.619 nan 8.310 nan 0.000 0.471 380 R N -0.921 119.671 120.500 0.154 0.000 2.892 380 R HA 0.771 5.107 4.340 -0.008 0.000 0.265 380 R C -1.384 174.792 176.300 -0.208 0.000 1.025 380 R CA -0.808 55.316 56.100 0.041 0.000 0.982 380 R CB 1.899 32.224 30.300 0.041 0.000 1.185 380 R HN 0.765 nan 8.270 nan 0.000 0.484 381 C N 1.999 121.112 119.300 -0.311 0.000 3.164 381 C HA 0.311 4.766 4.460 -0.008 0.000 0.250 381 C C -0.942 173.791 174.990 -0.428 0.000 1.151 381 C CA -0.486 58.179 59.018 -0.587 0.000 1.449 381 C CB -0.378 26.584 27.740 -1.296 0.000 1.825 381 C HN 0.720 nan 8.230 nan 0.000 0.478 382 E N 3.882 123.940 120.200 -0.236 0.000 2.129 382 E HA 0.350 4.696 4.350 -0.008 0.000 0.283 382 E C 0.234 176.721 176.600 -0.188 0.000 1.080 382 E CA -0.154 56.129 56.400 -0.195 0.000 0.867 382 E CB 0.391 30.030 29.700 -0.102 0.000 1.056 382 E HN 0.577 nan 8.360 nan 0.000 0.404 383 I N 6.055 126.500 120.570 -0.209 0.000 2.587 383 I HA 0.082 4.247 4.170 -0.008 0.000 0.284 383 I C -1.819 174.252 176.117 -0.077 0.000 1.134 383 I CA -1.863 59.340 61.300 -0.160 0.000 1.410 383 I CB -0.019 37.908 38.000 -0.122 0.000 1.392 383 I HN 0.280 nan 8.210 nan 0.000 0.545 384 P HA 0.114 nan 4.420 nan 0.000 0.268 384 P C 1.114 178.437 177.300 0.039 0.000 1.205 384 P CA -0.271 62.827 63.100 -0.003 0.000 0.771 384 P CB 0.765 32.471 31.700 0.010 0.000 0.858 385 L N 1.451 122.684 121.223 0.017 0.000 2.127 385 L HA -0.176 4.160 4.340 -0.008 0.000 0.211 385 L C 1.978 178.862 176.870 0.024 0.000 1.089 385 L CA 1.410 56.258 54.840 0.014 0.000 0.757 385 L CB -0.531 41.528 42.059 -0.000 0.000 0.899 385 L HN 0.450 nan 8.230 nan 0.000 0.434 386 E N -0.625 119.598 120.200 0.039 0.000 2.204 386 E HA -0.227 4.119 4.350 -0.008 0.000 0.194 386 E C 1.883 178.518 176.600 0.058 0.000 0.989 386 E CA 1.027 57.450 56.400 0.039 0.000 0.824 386 E CB -0.197 29.527 29.700 0.041 0.000 0.756 386 E HN 0.504 nan 8.360 nan 0.000 0.477 387 Y N 0.924 121.200 120.300 -0.040 0.000 2.200 387 Y HA -0.122 4.423 4.550 -0.008 0.000 0.290 387 Y C 2.125 177.975 175.900 -0.083 0.000 1.137 387 Y CA 1.222 59.292 58.100 -0.049 0.000 1.163 387 Y CB -0.168 38.262 38.460 -0.050 0.000 0.988 387 Y HN -0.080 nan 8.280 nan 0.000 0.518 388 I N 0.216 120.776 120.570 -0.017 0.000 2.394 388 I HA -0.301 3.865 4.170 -0.008 0.000 0.251 388 I C 1.832 177.852 176.117 -0.163 0.000 1.136 388 I CA 1.046 62.266 61.300 -0.133 0.000 1.425 388 I CB -0.451 37.515 38.000 -0.056 0.000 1.079 388 I HN 0.228 nan 8.210 nan 0.000 0.425 389 N N 1.143 119.785 118.700 -0.097 0.000 2.166 389 N HA -0.163 4.572 4.740 -0.008 0.000 0.186 389 N C 1.733 177.180 175.510 -0.104 0.000 1.019 389 N CA 1.245 54.250 53.050 -0.075 0.000 0.856 389 N CB -0.170 38.297 38.487 -0.033 0.000 0.993 389 N HN 0.358 nan 8.380 nan 0.000 0.426 390 K N 0.497 120.804 120.400 -0.155 0.000 2.057 390 K HA 0.033 4.348 4.320 -0.008 0.000 0.207 390 K C 2.006 178.474 176.600 -0.219 0.000 1.049 390 K CA 0.727 56.913 56.287 -0.168 0.000 0.931 390 K CB -0.104 32.279 32.500 -0.195 0.000 0.714 390 K HN 0.177 nan 8.250 nan 0.000 0.440 391 I N 0.959 121.297 120.570 -0.387 0.000 2.264 391 I HA -0.271 3.894 4.170 -0.008 0.000 0.248 391 I C 2.000 177.981 176.117 -0.226 0.000 1.111 391 I CA 0.978 61.993 61.300 -0.475 0.000 1.382 391 I CB -0.263 37.249 38.000 -0.813 0.000 1.060 391 I HN 0.213 nan 8.210 nan 0.000 0.418 392 M N 0.335 119.843 119.600 -0.152 0.000 2.686 392 M HA -0.087 4.388 4.480 -0.008 0.000 0.246 392 M C 1.668 177.978 176.300 0.017 0.000 1.096 392 M CA 1.290 56.563 55.300 -0.044 0.000 1.076 392 M CB -0.845 31.747 32.600 -0.013 0.000 1.504 392 M HN 0.234 nan 8.290 nan 0.000 0.524 393 K N -0.245 120.151 120.400 -0.006 0.000 2.352 393 K HA 0.036 4.352 4.320 -0.008 0.000 0.194 393 K C 1.137 177.766 176.600 0.049 0.000 1.038 393 K CA 0.345 56.646 56.287 0.024 0.000 1.023 393 K CB 0.290 32.794 32.500 0.007 0.000 0.840 393 K HN 0.397 nan 8.250 nan 0.000 0.519 394 T N -0.858 113.734 114.554 0.063 0.000 2.788 394 T HA 0.054 4.400 4.350 -0.008 0.000 0.280 394 T C 0.845 175.615 174.700 0.115 0.000 0.984 394 T CA -0.610 61.559 62.100 0.114 0.000 0.972 394 T CB 0.794 69.796 68.868 0.223 0.000 1.039 394 T HN -0.130 nan 8.240 nan 0.000 0.530 395 D N -0.257 120.215 120.400 0.120 0.000 2.271 395 D HA -0.091 4.544 4.640 -0.008 0.000 0.207 395 D C 1.868 178.236 176.300 0.113 0.000 0.983 395 D CA 0.606 54.669 54.000 0.106 0.000 0.878 395 D CB -0.328 40.528 40.800 0.093 0.000 0.920 395 D HN 0.529 nan 8.370 nan 0.000 0.479 396 L N 0.492 121.804 121.223 0.148 0.000 2.012 396 L HA -0.246 4.090 4.340 -0.008 0.000 0.210 396 L C 2.222 179.123 176.870 0.052 0.000 1.073 396 L CA 1.846 56.764 54.840 0.130 0.000 0.748 396 L CB -0.192 41.996 42.059 0.215 0.000 0.891 396 L HN 0.005 nan 8.230 nan 0.000 0.431 397 A N -1.054 121.797 122.820 0.053 0.000 1.873 397 A HA -0.198 4.117 4.320 -0.008 0.000 0.215 397 A C 2.225 179.905 177.584 0.160 0.000 1.186 397 A CA 2.206 54.267 52.037 0.040 0.000 0.616 397 A CB -1.165 17.918 19.000 0.138 0.000 0.823 397 A HN 0.518 nan 8.150 nan 0.000 0.442 398 T N -0.084 114.576 114.554 0.177 0.000 2.665 398 T HA -0.204 4.141 4.350 -0.008 0.000 0.268 398 T C 2.054 176.834 174.700 0.133 0.000 1.035 398 T CA 1.797 64.002 62.100 0.175 0.000 1.151 398 T CB -0.280 68.656 68.868 0.113 0.000 0.862 398 T HN 0.519 nan 8.240 nan 0.000 0.438 399 R N 0.103 120.652 120.500 0.082 0.000 2.073 399 R HA 0.029 4.365 4.340 -0.008 0.000 0.234 399 R C 2.572 178.880 176.300 0.014 0.000 1.134 399 R CA 1.198 57.328 56.100 0.050 0.000 0.952 399 R CB -0.260 30.066 30.300 0.044 0.000 0.850 399 R HN 0.287 nan 8.270 nan 0.000 0.433 400 M N -0.504 119.066 119.600 -0.049 0.000 2.132 400 M HA -0.099 4.377 4.480 -0.008 0.000 0.263 400 M C 1.936 178.144 176.300 -0.154 0.000 1.065 400 M CA 1.502 56.707 55.300 -0.159 0.000 1.122 400 M CB -0.713 31.711 32.600 -0.293 0.000 1.365 400 M HN 0.034 nan 8.290 nan 0.000 0.411 401 F N 1.191 121.134 119.950 -0.011 0.000 2.293 401 F HA -0.154 4.369 4.527 -0.008 0.000 0.300 401 F C 2.511 178.306 175.800 -0.008 0.000 1.086 401 F CA 1.355 59.348 58.000 -0.011 0.000 1.375 401 F CB -0.734 38.261 39.000 -0.008 0.000 1.045 401 F HN 0.390 nan 8.300 nan 0.000 0.516 402 E N 0.554 120.851 120.200 0.161 0.000 2.208 402 E HA -0.165 4.180 4.350 -0.008 0.000 0.193 402 E C 2.080 178.713 176.600 0.055 0.000 0.988 402 E CA 1.260 57.716 56.400 0.093 0.000 0.828 402 E CB -0.445 29.298 29.700 0.071 0.000 0.763 402 E HN 0.438 nan 8.360 nan 0.000 0.478 403 I N 1.634 122.220 120.570 0.027 0.000 2.233 403 I HA -0.168 3.998 4.170 -0.008 0.000 0.243 403 I C 2.767 178.887 176.117 0.006 0.000 1.093 403 I CA 0.946 62.245 61.300 -0.002 0.000 1.380 403 I CB -0.400 37.572 38.000 -0.048 0.000 1.067 403 I HN 0.176 nan 8.210 nan 0.000 0.413 404 A N 0.368 123.197 122.820 0.014 0.000 1.834 404 A HA -0.145 4.170 4.320 -0.008 0.000 0.216 404 A C 1.314 178.939 177.584 0.067 0.000 1.203 404 A CA 1.430 53.491 52.037 0.040 0.000 0.621 404 A CB -0.603 18.443 19.000 0.077 0.000 0.841 404 A HN 0.293 nan 8.150 nan 0.000 0.446 405 D N 0.000 120.464 120.400 0.107 0.000 6.856 405 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 405 D CA 0.000 54.046 54.000 0.077 0.000 0.868 405 D CB 0.000 40.848 40.800 0.080 0.000 0.688 405 D HN 0.000 nan 8.370 nan 0.000 0.683