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 3c1n_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTVMKFGGTS VGSGERIRHV AKIVTKRKKE DDDVVVVVSA MSEVTNALVE DATA SEQUENCE ISQQALDVRD IAKVGDFIKF IREKHYKAIE EAIKSEEIKE EVKKIIDSRI DATA SEQUENCE EELEKVLIGV AYLGELTPKS RDYILSFGER LSSPILSGAI RDLGEKSIAL DATA SEQUENCE EGGEAGIITD NNFGSARVKR LEVKERLLPL LKEGIIPVVT GFIGTTEEGY DATA SEQUENCE ITTLGRGGSD YSAALIGYGL DADIIEIWTD VSGVYTTDPR LVPTARRIPK DATA SEQUENCE LSYIEAMELA YFGAKVLHPR TIEPAMEKGI PILVKNTFEP ESEGTLITND DATA SEQUENCE XXXSDSIVKA ISTIKNVALI NIFGAGMVGV SGTAARIFKA LGEEEVNVIL DATA SEQUENCE ISQGSSETNI SLVVSEEDVD KALKALKREF GDXXXXXXLN NNLIRDVSVD DATA SEQUENCE KDVCVISVVG AGMRGAKGIA GKIFTAVSES GANIKMIAQG SSEVNISFVI DATA SEQUENCE DEKDLLNCVR KLHEKFIE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.716 174.700 0.027 0.000 1.109 2 T CA 0.000 62.111 62.100 0.018 0.000 1.349 2 T CB 0.000 68.874 68.868 0.010 0.000 0.612 3 T N 2.492 117.068 114.554 0.037 0.000 2.840 3 T HA 0.596 4.947 4.350 0.002 0.000 0.287 3 T C -0.097 174.637 174.700 0.057 0.000 0.991 3 T CA -0.603 61.528 62.100 0.051 0.000 0.964 3 T CB 1.312 70.218 68.868 0.064 0.000 0.954 3 T HN 0.469 nan 8.240 nan 0.000 0.438 4 V N 5.093 125.041 119.914 0.057 0.000 2.439 4 V HA 0.529 4.651 4.120 0.002 0.000 0.282 4 V C -0.095 176.041 176.094 0.070 0.000 1.039 4 V CA -0.616 61.720 62.300 0.059 0.000 0.913 4 V CB 1.196 33.048 31.823 0.049 0.000 0.983 4 V HN 0.859 nan 8.190 nan 0.000 0.460 5 M N 5.576 125.218 119.600 0.071 0.000 2.142 5 M HA 0.479 4.960 4.480 0.002 0.000 0.299 5 M C -0.588 175.664 176.300 -0.081 0.000 0.960 5 M CA -0.417 54.902 55.300 0.031 0.000 0.920 5 M CB 1.952 34.598 32.600 0.078 0.000 1.541 5 M HN 0.471 nan 8.290 nan 0.000 0.429 6 K N 3.545 123.835 120.400 -0.183 0.000 2.182 6 K HA 0.656 4.977 4.320 0.002 0.000 0.262 6 K C -1.986 174.375 176.600 -0.398 0.000 0.957 6 K CA -0.205 55.998 56.287 -0.140 0.000 0.842 6 K CB 1.288 33.782 32.500 -0.010 0.000 1.099 6 K HN 0.560 nan 8.250 nan 0.000 0.438 7 F N 0.866 120.867 119.950 0.085 0.000 2.529 7 F HA 0.396 4.924 4.527 0.001 0.000 0.320 7 F C 0.891 176.725 175.800 0.057 0.000 1.118 7 F CA -0.598 57.439 58.000 0.061 0.000 0.915 7 F CB 2.099 41.081 39.000 -0.031 0.000 1.161 7 F HN 0.641 nan 8.300 nan 0.000 0.445 8 G N 0.693 109.622 108.800 0.215 0.000 2.532 8 G HA2 0.418 4.379 3.960 0.002 0.000 0.291 8 G HA3 0.418 4.379 3.960 0.002 0.000 0.291 8 G C 1.028 176.012 174.900 0.139 0.000 1.349 8 G CA -0.257 44.930 45.100 0.145 0.000 1.038 8 G HN 0.855 nan 8.290 nan 0.000 0.518 9 G N -1.119 107.741 108.800 0.100 0.000 2.440 9 G HA2 -0.163 3.798 3.960 0.002 0.000 0.218 9 G HA3 -0.163 3.798 3.960 0.002 0.000 0.218 9 G C 1.606 176.577 174.900 0.117 0.000 1.154 9 G CA 1.809 46.963 45.100 0.089 0.000 0.767 9 G HN 0.573 nan 8.290 nan 0.000 0.552 10 T N 0.835 115.482 114.554 0.155 0.000 2.985 10 T HA 0.003 4.354 4.350 0.002 0.000 0.266 10 T C 2.725 177.619 174.700 0.323 0.000 1.076 10 T CA 1.208 63.446 62.100 0.229 0.000 1.135 10 T CB -0.061 68.965 68.868 0.262 0.000 0.890 10 T HN 0.256 nan 8.240 nan 0.000 0.480 11 S N 1.312 117.137 115.700 0.207 0.000 2.461 11 S HA 0.001 4.473 4.470 0.002 0.000 0.228 11 S C 1.751 176.382 174.600 0.053 0.000 1.005 11 S CA 0.653 58.894 58.200 0.068 0.000 0.942 11 S CB -0.046 63.216 63.200 0.104 0.000 0.776 11 S HN 0.556 nan 8.310 nan 0.000 0.514 12 V N -1.103 118.857 119.914 0.076 0.000 3.006 12 V HA 0.562 4.683 4.120 0.002 0.000 0.357 12 V C 1.351 177.469 176.094 0.040 0.000 1.377 12 V CA 0.071 62.384 62.300 0.021 0.000 1.198 12 V CB -0.214 31.609 31.823 0.000 0.000 1.216 12 V HN 0.259 nan 8.190 nan 0.000 0.520 13 G N 1.196 110.050 108.800 0.090 0.000 2.625 13 G HA2 0.220 4.181 3.960 0.002 0.000 0.214 13 G HA3 0.220 4.181 3.960 0.002 0.000 0.214 13 G C 0.574 175.484 174.900 0.017 0.000 1.132 13 G CA 1.016 46.156 45.100 0.066 0.000 0.782 13 G HN 1.021 nan 8.290 nan 0.000 0.538 14 S N -3.284 112.425 115.700 0.014 0.000 2.643 14 S HA 0.571 5.042 4.470 0.002 0.000 0.270 14 S C 1.179 175.766 174.600 -0.022 0.000 1.166 14 S CA 0.351 58.539 58.200 -0.020 0.000 0.815 14 S CB 0.965 64.165 63.200 0.000 0.000 1.139 14 S HN 0.367 nan 8.310 nan 0.000 0.472 15 G N 0.803 109.583 108.800 -0.033 0.000 2.459 15 G HA2 -0.133 3.828 3.960 0.002 0.000 0.217 15 G HA3 -0.133 3.828 3.960 0.002 0.000 0.217 15 G C 0.905 175.798 174.900 -0.012 0.000 1.183 15 G CA 1.407 46.491 45.100 -0.028 0.000 0.776 15 G HN 0.817 nan 8.290 nan 0.000 0.552 16 E N 0.383 120.583 120.200 -0.000 0.000 2.065 16 E HA -0.157 4.194 4.350 0.002 0.000 0.201 16 E C 2.655 179.282 176.600 0.044 0.000 1.016 16 E CA 1.334 57.743 56.400 0.014 0.000 0.818 16 E CB -0.225 29.483 29.700 0.014 0.000 0.749 16 E HN 0.392 nan 8.360 nan 0.000 0.453 17 R N -0.003 120.539 120.500 0.070 0.000 2.081 17 R HA -0.075 4.266 4.340 0.002 0.000 0.235 17 R C 2.465 178.771 176.300 0.009 0.000 1.131 17 R CA 1.344 57.512 56.100 0.114 0.000 0.960 17 R CB -0.445 29.957 30.300 0.171 0.000 0.856 17 R HN 0.222 nan 8.270 nan 0.000 0.436 18 I N 0.217 120.766 120.570 -0.036 0.000 2.286 18 I HA -0.290 3.881 4.170 0.002 0.000 0.248 18 I C 2.727 178.770 176.117 -0.124 0.000 1.115 18 I CA 1.205 62.441 61.300 -0.107 0.000 1.392 18 I CB -0.214 37.739 38.000 -0.077 0.000 1.065 18 I HN 0.152 nan 8.210 nan 0.000 0.418 19 R N -0.139 120.326 120.500 -0.059 0.000 2.075 19 R HA -0.225 4.117 4.340 0.002 0.000 0.232 19 R C 2.541 178.821 176.300 -0.035 0.000 1.126 19 R CA 1.452 57.522 56.100 -0.050 0.000 0.963 19 R CB -0.264 30.025 30.300 -0.018 0.000 0.858 19 R HN 0.332 nan 8.270 nan 0.000 0.435 20 H N 0.418 119.418 119.070 -0.117 0.000 2.290 20 H HA -0.131 4.427 4.556 0.003 0.000 0.298 20 H C 1.885 177.070 175.328 -0.238 0.000 1.087 20 H CA 2.167 58.139 56.048 -0.127 0.000 1.291 20 H CB -0.448 29.274 29.762 -0.067 0.000 1.369 20 H HN 0.137 nan 8.280 nan 0.000 0.492 21 V N -0.573 119.066 119.914 -0.459 0.000 2.759 21 V HA -0.038 4.084 4.120 0.002 0.000 0.256 21 V C 2.316 178.018 176.094 -0.655 0.000 1.080 21 V CA 1.665 63.478 62.300 -0.812 0.000 1.101 21 V CB -1.274 29.771 31.823 -1.296 0.000 0.698 21 V HN 0.550 nan 8.190 nan 0.000 0.477 22 A N 0.761 123.341 122.820 -0.399 0.000 1.902 22 A HA -0.166 4.156 4.320 0.002 0.000 0.217 22 A C 2.273 179.731 177.584 -0.211 0.000 1.181 22 A CA 2.108 53.985 52.037 -0.267 0.000 0.623 22 A CB -0.539 18.359 19.000 -0.170 0.000 0.818 22 A HN 0.628 nan 8.150 nan 0.000 0.443 23 K N -0.395 119.895 120.400 -0.183 0.000 2.097 23 K HA 0.041 4.362 4.320 0.002 0.000 0.205 23 K C 1.729 178.235 176.600 -0.156 0.000 1.050 23 K CA 1.301 57.517 56.287 -0.118 0.000 0.938 23 K CB -0.309 32.169 32.500 -0.038 0.000 0.718 23 K HN 0.523 nan 8.250 nan 0.000 0.442 24 I N 0.552 120.951 120.570 -0.285 0.000 2.179 24 I HA -0.284 3.887 4.170 0.002 0.000 0.242 24 I C 2.131 178.112 176.117 -0.226 0.000 1.088 24 I CA 1.096 62.202 61.300 -0.324 0.000 1.357 24 I CB -0.290 37.328 38.000 -0.636 0.000 1.051 24 I HN -0.059 nan 8.210 nan 0.000 0.409 25 V N 0.597 120.370 119.914 -0.236 0.000 2.343 25 V HA -0.276 3.846 4.120 0.002 0.000 0.247 25 V C 2.498 178.548 176.094 -0.073 0.000 1.051 25 V CA 2.489 64.716 62.300 -0.122 0.000 1.036 25 V CB -0.946 30.796 31.823 -0.135 0.000 0.654 25 V HN 0.490 nan 8.190 nan 0.000 0.451 26 T N -0.695 113.809 114.554 -0.085 0.000 2.777 26 T HA -0.217 4.134 4.350 0.002 0.000 0.266 26 T C 1.956 176.639 174.700 -0.029 0.000 1.040 26 T CA 1.517 63.587 62.100 -0.050 0.000 1.141 26 T CB -0.183 68.654 68.868 -0.051 0.000 0.868 26 T HN 0.396 nan 8.240 nan 0.000 0.444 27 K N 0.817 121.197 120.400 -0.033 0.000 2.097 27 K HA -0.088 4.233 4.320 0.002 0.000 0.206 27 K C 2.526 179.134 176.600 0.013 0.000 1.049 27 K CA 1.144 57.427 56.287 -0.007 0.000 0.933 27 K CB -0.031 32.468 32.500 -0.003 0.000 0.717 27 K HN 0.100 nan 8.250 nan 0.000 0.442 28 R N 0.790 121.299 120.500 0.015 0.000 2.153 28 R HA -0.016 4.326 4.340 0.002 0.000 0.218 28 R C 2.081 178.398 176.300 0.030 0.000 1.072 28 R CA 1.015 57.140 56.100 0.042 0.000 0.990 28 R CB 0.046 30.389 30.300 0.072 0.000 0.889 28 R HN -0.084 nan 8.270 nan 0.000 0.452 29 K N 0.790 121.198 120.400 0.014 0.000 2.209 29 K HA -0.132 4.190 4.320 0.002 0.000 0.204 29 K C 1.375 177.982 176.600 0.010 0.000 1.048 29 K CA 1.356 57.649 56.287 0.010 0.000 0.940 29 K CB 0.121 32.620 32.500 -0.001 0.000 0.729 29 K HN 0.214 nan 8.250 nan 0.000 0.451 30 K N 0.092 120.498 120.400 0.011 0.000 2.167 30 K HA -0.091 4.231 4.320 0.002 0.000 0.203 30 K C 1.863 178.473 176.600 0.016 0.000 1.052 30 K CA 1.106 57.399 56.287 0.011 0.000 0.956 30 K CB 0.167 32.673 32.500 0.010 0.000 0.735 30 K HN 0.101 nan 8.250 nan 0.000 0.451 31 E N 0.336 120.549 120.200 0.022 0.000 2.075 31 E HA -0.038 4.313 4.350 0.002 0.000 0.190 31 E C -0.206 176.408 176.600 0.023 0.000 0.969 31 E CA 0.689 57.103 56.400 0.024 0.000 0.815 31 E CB 0.294 30.013 29.700 0.032 0.000 0.776 31 E HN 0.074 nan 8.360 nan 0.000 0.457 32 D N -0.186 120.230 120.400 0.026 0.000 2.408 32 D HA 0.076 4.718 4.640 0.002 0.000 0.243 32 D C -0.038 176.275 176.300 0.020 0.000 1.075 32 D CA -0.277 53.738 54.000 0.025 0.000 0.832 32 D CB 1.046 41.866 40.800 0.033 0.000 1.162 32 D HN -0.143 nan 8.370 nan 0.000 0.515 33 D N 2.103 122.512 120.400 0.015 0.000 2.144 33 D HA -0.109 4.533 4.640 0.002 0.000 0.199 33 D C -0.332 175.975 176.300 0.012 0.000 0.984 33 D CA 1.048 55.054 54.000 0.011 0.000 0.834 33 D CB 0.189 40.994 40.800 0.008 0.000 0.955 33 D HN 0.459 nan 8.370 nan 0.000 0.465 34 D N 0.595 121.003 120.400 0.014 0.000 2.392 34 D HA 0.325 4.967 4.640 0.002 0.000 0.228 34 D C -0.509 175.805 176.300 0.022 0.000 1.074 34 D CA -0.286 53.723 54.000 0.015 0.000 0.838 34 D CB 2.229 43.035 40.800 0.011 0.000 1.067 34 D HN -0.234 nan 8.370 nan 0.000 0.511 35 V N 2.526 122.454 119.914 0.024 0.000 2.577 35 V HA 0.412 4.533 4.120 0.002 0.000 0.303 35 V C -0.163 175.952 176.094 0.034 0.000 1.042 35 V CA -0.853 61.468 62.300 0.034 0.000 0.872 35 V CB 2.246 34.091 31.823 0.036 0.000 0.998 35 V HN 0.231 nan 8.190 nan 0.000 0.423 36 V N 5.359 125.299 119.914 0.043 0.000 2.417 36 V HA 0.601 4.722 4.120 0.002 0.000 0.291 36 V C -0.051 176.083 176.094 0.066 0.000 1.024 36 V CA -0.626 61.701 62.300 0.044 0.000 0.861 36 V CB 1.935 33.780 31.823 0.037 0.000 0.985 36 V HN 0.757 nan 8.190 nan 0.000 0.436 37 V N 4.854 124.814 119.914 0.077 0.000 2.732 37 V HA 0.863 4.985 4.120 0.002 0.000 0.310 37 V C -0.646 175.518 176.094 0.117 0.000 1.053 37 V CA -0.384 61.992 62.300 0.125 0.000 0.957 37 V CB 2.105 34.032 31.823 0.173 0.000 1.018 37 V HN 0.555 nan 8.190 nan 0.000 0.452 38 V N 4.965 124.968 119.914 0.147 0.000 2.531 38 V HA 0.643 4.764 4.120 0.002 0.000 0.301 38 V C -0.378 175.821 176.094 0.174 0.000 1.034 38 V CA -0.424 61.951 62.300 0.126 0.000 0.865 38 V CB 1.504 33.383 31.823 0.093 0.000 0.995 38 V HN 0.960 nan 8.190 nan 0.000 0.424 39 V N 4.318 124.324 119.914 0.153 0.000 2.789 39 V HA 0.671 4.792 4.120 0.002 0.000 0.311 39 V C 0.204 176.379 176.094 0.135 0.000 1.073 39 V CA -0.036 62.364 62.300 0.166 0.000 0.921 39 V CB 2.792 34.694 31.823 0.130 0.000 1.009 39 V HN 0.964 nan 8.190 nan 0.000 0.426 40 S N 3.891 119.668 115.700 0.127 0.000 2.655 40 S HA 0.740 5.212 4.470 0.002 0.000 0.265 40 S C 0.363 175.014 174.600 0.085 0.000 1.240 40 S CA 0.009 58.262 58.200 0.088 0.000 0.986 40 S CB 1.326 64.557 63.200 0.051 0.000 0.985 40 S HN 1.380 nan 8.310 nan 0.000 0.562 41 A N 1.099 123.959 122.820 0.067 0.000 2.466 41 A HA 0.292 4.613 4.320 0.002 0.000 0.238 41 A C 0.487 178.121 177.584 0.084 0.000 1.074 41 A CA -0.135 51.960 52.037 0.096 0.000 0.774 41 A CB -0.452 18.605 19.000 0.095 0.000 1.015 41 A HN 0.770 nan 8.150 nan 0.000 0.498 42 M N 2.088 121.743 119.600 0.092 0.000 2.245 42 M HA 0.032 4.513 4.480 0.002 0.000 0.335 42 M C 1.165 177.500 176.300 0.058 0.000 1.155 42 M CA 0.308 55.634 55.300 0.044 0.000 1.055 42 M CB -0.061 32.511 32.600 -0.047 0.000 1.670 42 M HN 0.890 nan 8.290 nan 0.000 0.447 43 S N 2.085 117.819 115.700 0.058 0.000 2.558 43 S HA -0.001 4.471 4.470 0.002 0.000 0.287 43 S C 0.713 175.363 174.600 0.083 0.000 1.321 43 S CA -0.264 57.976 58.200 0.067 0.000 1.048 43 S CB 0.781 64.024 63.200 0.072 0.000 0.844 43 S HN 0.867 nan 8.310 nan 0.000 0.512 44 E N -1.123 119.129 120.200 0.086 0.000 4.129 44 E HA -0.201 4.150 4.350 0.002 0.000 0.360 44 E C 1.079 177.779 176.600 0.166 0.000 0.598 44 E CA 1.326 57.795 56.400 0.115 0.000 1.308 44 E CB -2.387 27.398 29.700 0.142 0.000 1.777 44 E HN 0.530 nan 8.360 nan 0.000 0.397 45 V N 1.086 121.106 119.914 0.176 0.000 2.255 45 V HA -0.209 3.913 4.120 0.002 0.000 0.243 45 V C 2.427 178.646 176.094 0.207 0.000 1.038 45 V CA 2.616 65.064 62.300 0.246 0.000 1.008 45 V CB -0.841 31.127 31.823 0.242 0.000 0.645 45 V HN 0.295 nan 8.190 nan 0.000 0.449 46 T N 0.595 115.222 114.554 0.122 0.000 2.685 46 T HA -0.259 4.092 4.350 0.002 0.000 0.268 46 T C 1.733 176.477 174.700 0.073 0.000 1.034 46 T CA 2.086 64.230 62.100 0.073 0.000 1.149 46 T CB -0.534 68.306 68.868 -0.048 0.000 0.860 46 T HN 0.546 nan 8.240 nan 0.000 0.449 47 N N 1.100 119.837 118.700 0.062 0.000 2.084 47 N HA -0.075 4.666 4.740 0.002 0.000 0.190 47 N C 2.312 177.852 175.510 0.050 0.000 1.030 47 N CA 1.221 54.297 53.050 0.044 0.000 0.849 47 N CB -0.268 38.239 38.487 0.033 0.000 1.012 47 N HN 0.405 nan 8.380 nan 0.000 0.423 48 A N 1.663 124.549 122.820 0.110 0.000 1.940 48 A HA -0.085 4.237 4.320 0.002 0.000 0.219 48 A C 2.288 179.915 177.584 0.072 0.000 1.176 48 A CA 1.020 53.142 52.037 0.143 0.000 0.631 48 A CB -0.647 18.556 19.000 0.339 0.000 0.814 48 A HN 0.168 nan 8.150 nan 0.000 0.446 49 L N -0.804 120.490 121.223 0.118 0.000 2.109 49 L HA -0.115 4.226 4.340 0.002 0.000 0.207 49 L C 2.480 179.302 176.870 -0.079 0.000 1.086 49 L CA 0.683 55.525 54.840 0.003 0.000 0.760 49 L CB -0.367 41.782 42.059 0.150 0.000 0.910 49 L HN 0.238 nan 8.230 nan 0.000 0.437 50 V N -0.072 119.831 119.914 -0.018 0.000 2.343 50 V HA -0.282 3.839 4.120 0.002 0.000 0.247 50 V C 2.335 178.385 176.094 -0.073 0.000 1.051 50 V CA 1.865 64.151 62.300 -0.024 0.000 1.036 50 V CB -0.458 31.369 31.823 0.008 0.000 0.654 50 V HN 0.472 nan 8.190 nan 0.000 0.451 51 E N -0.417 119.726 120.200 -0.095 0.000 2.072 51 E HA -0.211 4.140 4.350 0.002 0.000 0.191 51 E C 2.116 178.609 176.600 -0.177 0.000 0.985 51 E CA 1.398 57.731 56.400 -0.113 0.000 0.801 51 E CB -0.197 29.445 29.700 -0.097 0.000 0.750 51 E HN 0.508 nan 8.360 nan 0.000 0.452 52 I N 0.926 121.303 120.570 -0.320 0.000 2.394 52 I HA -0.209 3.963 4.170 0.002 0.000 0.251 52 I C 1.957 177.900 176.117 -0.290 0.000 1.136 52 I CA 1.062 62.102 61.300 -0.432 0.000 1.425 52 I CB -0.049 37.331 38.000 -1.033 0.000 1.079 52 I HN -0.098 nan 8.210 nan 0.000 0.425 53 S N 0.178 115.742 115.700 -0.226 0.000 2.354 53 S HA -0.309 4.163 4.470 0.002 0.000 0.219 53 S C 1.927 176.471 174.600 -0.094 0.000 1.035 53 S CA 1.764 59.886 58.200 -0.129 0.000 1.037 53 S CB -0.564 62.591 63.200 -0.075 0.000 0.956 53 S HN 0.501 nan 8.310 nan 0.000 0.428 54 Q N 1.043 120.796 119.800 -0.078 0.000 2.135 54 Q HA -0.151 4.191 4.340 0.002 0.000 0.204 54 Q C 2.154 178.119 176.000 -0.058 0.000 0.981 54 Q CA 1.742 57.512 55.803 -0.055 0.000 0.856 54 Q CB -0.424 28.288 28.738 -0.044 0.000 0.902 54 Q HN 0.508 nan 8.270 nan 0.000 0.425 55 Q N -1.004 118.747 119.800 -0.081 0.000 2.050 55 Q HA -0.068 4.273 4.340 0.002 0.000 0.202 55 Q C 1.887 177.851 176.000 -0.060 0.000 0.980 55 Q CA 1.844 57.604 55.803 -0.071 0.000 0.840 55 Q CB -0.448 28.234 28.738 -0.093 0.000 0.898 55 Q HN 0.486 nan 8.270 nan 0.000 0.424 56 A N 0.012 122.784 122.820 -0.079 0.000 1.933 56 A HA -0.173 4.148 4.320 0.002 0.000 0.218 56 A C 1.961 179.526 177.584 -0.033 0.000 1.175 56 A CA 1.453 53.454 52.037 -0.060 0.000 0.628 56 A CB -0.720 18.230 19.000 -0.083 0.000 0.814 56 A HN 0.464 nan 8.150 nan 0.000 0.444 57 L N -0.457 120.745 121.223 -0.035 0.000 2.044 57 L HA -0.082 4.260 4.340 0.002 0.000 0.205 57 L C 1.556 178.418 176.870 -0.012 0.000 1.075 57 L CA 2.557 57.385 54.840 -0.020 0.000 0.747 57 L CB -0.435 41.611 42.059 -0.023 0.000 0.903 57 L HN 0.290 nan 8.230 nan 0.000 0.435 58 D N -0.656 119.734 120.400 -0.017 0.000 2.154 58 D HA -0.061 4.580 4.640 0.002 0.000 0.211 58 D C 2.209 178.505 176.300 -0.007 0.000 0.977 58 D CA 2.041 56.034 54.000 -0.012 0.000 0.869 58 D CB -0.603 40.187 40.800 -0.016 0.000 1.022 58 D HN 0.338 nan 8.370 nan 0.000 0.461 59 V N -0.993 118.915 119.914 -0.011 0.000 2.591 59 V HA 0.085 4.207 4.120 0.002 0.000 0.249 59 V C 0.376 176.473 176.094 0.005 0.000 1.053 59 V CA 0.590 62.887 62.300 -0.005 0.000 1.068 59 V CB -0.706 31.111 31.823 -0.009 0.000 0.689 59 V HN 0.247 nan 8.190 nan 0.000 0.462 60 R N 0.929 121.433 120.500 0.006 0.000 3.332 60 R HA -0.142 4.200 4.340 0.002 0.000 0.263 60 R C -0.310 176.014 176.300 0.039 0.000 1.053 60 R CA 1.011 57.126 56.100 0.026 0.000 0.705 60 R CB -2.413 27.910 30.300 0.038 0.000 1.166 60 R HN 0.759 nan 8.270 nan 0.000 0.427 61 D N 1.288 121.702 120.400 0.023 0.000 2.381 61 D HA 0.135 4.776 4.640 0.002 0.000 0.235 61 D C 1.578 177.893 176.300 0.026 0.000 1.068 61 D CA -0.561 53.457 54.000 0.029 0.000 0.832 61 D CB 0.866 41.676 40.800 0.017 0.000 1.101 61 D HN 0.205 nan 8.370 nan 0.000 0.515 62 I N 1.432 122.030 120.570 0.046 0.000 2.394 62 I HA -0.119 4.053 4.170 0.002 0.000 0.251 62 I C 1.714 177.844 176.117 0.021 0.000 1.136 62 I CA 0.844 62.160 61.300 0.027 0.000 1.425 62 I CB -1.445 36.591 38.000 0.059 0.000 1.079 62 I HN 0.252 nan 8.210 nan 0.000 0.425 63 A N 1.853 124.690 122.820 0.028 0.000 1.902 63 A HA -0.187 4.134 4.320 0.002 0.000 0.217 63 A C 2.252 179.854 177.584 0.029 0.000 1.181 63 A CA 1.787 53.840 52.037 0.026 0.000 0.623 63 A CB -0.502 18.512 19.000 0.024 0.000 0.818 63 A HN 0.365 nan 8.150 nan 0.000 0.443 64 K N -0.421 119.994 120.400 0.026 0.000 2.148 64 K HA -0.009 4.312 4.320 0.002 0.000 0.204 64 K C 1.734 178.371 176.600 0.061 0.000 1.050 64 K CA 1.188 57.495 56.287 0.033 0.000 0.942 64 K CB -0.386 32.120 32.500 0.011 0.000 0.724 64 K HN 0.306 nan 8.250 nan 0.000 0.446 65 V N 0.088 120.026 119.914 0.040 0.000 2.307 65 V HA -0.163 3.958 4.120 0.002 0.000 0.245 65 V C 2.247 178.395 176.094 0.091 0.000 1.045 65 V CA 2.169 64.506 62.300 0.061 0.000 1.024 65 V CB -1.104 30.715 31.823 -0.007 0.000 0.651 65 V HN 0.463 nan 8.190 nan 0.000 0.449 66 G N -0.170 108.656 108.800 0.043 0.000 2.469 66 G HA2 -0.292 3.670 3.960 0.002 0.000 0.220 66 G HA3 -0.292 3.670 3.960 0.002 0.000 0.220 66 G C 1.246 176.170 174.900 0.039 0.000 1.136 66 G CA 1.229 46.345 45.100 0.027 0.000 0.759 66 G HN 0.500 nan 8.290 nan 0.000 0.562 67 D N -0.103 120.334 120.400 0.062 0.000 2.097 67 D HA -0.096 4.546 4.640 0.002 0.000 0.197 67 D C 1.994 178.361 176.300 0.111 0.000 0.984 67 D CA 0.574 54.617 54.000 0.070 0.000 0.826 67 D CB -0.473 40.366 40.800 0.066 0.000 0.973 67 D HN 0.291 nan 8.370 nan 0.000 0.460 68 F N 1.138 121.096 119.950 0.013 0.000 2.126 68 F HA -0.184 4.344 4.527 0.002 0.000 0.299 68 F C 2.064 177.915 175.800 0.086 0.000 1.096 68 F CA 0.864 58.893 58.000 0.048 0.000 1.255 68 F CB -0.249 38.751 39.000 0.000 0.000 0.997 68 F HN -0.164 nan 8.300 nan 0.000 0.479 69 I N 0.834 121.367 120.570 -0.062 0.000 2.286 69 I HA -0.274 3.897 4.170 0.002 0.000 0.248 69 I C 2.300 178.285 176.117 -0.220 0.000 1.115 69 I CA 1.326 62.508 61.300 -0.197 0.000 1.392 69 I CB -0.632 37.317 38.000 -0.084 0.000 1.065 69 I HN 0.007 nan 8.210 nan 0.000 0.418 70 K N -0.462 119.867 120.400 -0.118 0.000 2.097 70 K HA -0.193 4.128 4.320 0.002 0.000 0.206 70 K C 2.195 178.727 176.600 -0.113 0.000 1.049 70 K CA 1.457 57.679 56.287 -0.107 0.000 0.933 70 K CB -0.748 31.729 32.500 -0.038 0.000 0.717 70 K HN 0.326 nan 8.250 nan 0.000 0.442 71 F N 1.977 121.787 119.950 -0.233 0.000 2.075 71 F HA -0.180 4.349 4.527 0.002 0.000 0.297 71 F C 2.006 177.649 175.800 -0.261 0.000 1.113 71 F CA 1.200 59.068 58.000 -0.221 0.000 1.218 71 F CB -0.214 38.665 39.000 -0.201 0.000 0.984 71 F HN -0.173 nan 8.300 nan 0.000 0.472 72 I N 0.831 121.076 120.570 -0.541 0.000 2.208 72 I HA -0.285 3.887 4.170 0.002 0.000 0.245 72 I C 2.619 178.524 176.117 -0.352 0.000 1.097 72 I CA 1.679 62.667 61.300 -0.520 0.000 1.363 72 I CB -1.161 36.517 38.000 -0.537 0.000 1.051 72 I HN 0.278 nan 8.210 nan 0.000 0.413 73 R N 1.057 121.313 120.500 -0.406 0.000 2.073 73 R HA -0.178 4.163 4.340 0.002 0.000 0.234 73 R C 2.178 178.154 176.300 -0.539 0.000 1.134 73 R CA 1.542 57.319 56.100 -0.537 0.000 0.952 73 R CB -0.063 29.893 30.300 -0.573 0.000 0.850 73 R HN 0.367 nan 8.270 nan 0.000 0.433 74 E N 0.450 120.425 120.200 -0.375 0.000 2.021 74 E HA -0.298 4.053 4.350 0.002 0.000 0.200 74 E C 1.951 178.431 176.600 -0.199 0.000 1.015 74 E CA 1.903 58.167 56.400 -0.227 0.000 0.824 74 E CB -0.140 29.452 29.700 -0.181 0.000 0.762 74 E HN 0.175 nan 8.360 nan 0.000 0.454 75 K N 0.570 120.760 120.400 -0.350 0.000 2.077 75 K HA -0.262 4.059 4.320 0.002 0.000 0.213 75 K C 1.840 178.254 176.600 -0.311 0.000 1.051 75 K CA 2.126 58.174 56.287 -0.398 0.000 0.929 75 K CB -0.278 31.815 32.500 -0.678 0.000 0.715 75 K HN 0.216 nan 8.250 nan 0.000 0.451 76 H N -1.640 117.319 119.070 -0.185 0.000 2.448 76 H HA 0.077 4.634 4.556 0.002 0.000 0.292 76 H C 1.568 176.954 175.328 0.097 0.000 1.035 76 H CA 1.612 57.626 56.048 -0.057 0.000 1.349 76 H CB -0.134 29.587 29.762 -0.068 0.000 1.425 76 H HN 0.267 nan 8.280 nan 0.000 0.539 77 Y N 0.873 121.172 120.300 -0.001 0.000 2.145 77 Y HA -0.256 4.296 4.550 0.002 0.000 0.286 77 Y C 2.110 177.984 175.900 -0.044 0.000 1.145 77 Y CA 0.462 58.547 58.100 -0.024 0.000 1.148 77 Y CB 0.148 38.587 38.460 -0.035 0.000 0.981 77 Y HN 0.051 nan 8.280 nan 0.000 0.507 78 K N 0.401 120.862 120.400 0.101 0.000 2.057 78 K HA -0.157 4.164 4.320 0.002 0.000 0.207 78 K C 2.175 178.769 176.600 -0.010 0.000 1.049 78 K CA 1.207 57.504 56.287 0.017 0.000 0.931 78 K CB -0.776 31.709 32.500 -0.024 0.000 0.714 78 K HN 0.284 nan 8.250 nan 0.000 0.440 79 A N 0.998 123.799 122.820 -0.031 0.000 1.851 79 A HA -0.204 4.118 4.320 0.002 0.000 0.216 79 A C 2.213 179.789 177.584 -0.014 0.000 1.195 79 A CA 1.962 53.973 52.037 -0.044 0.000 0.622 79 A CB -0.888 18.057 19.000 -0.091 0.000 0.831 79 A HN 0.247 nan 8.150 nan 0.000 0.444 80 I N -0.713 119.866 120.570 0.015 0.000 2.118 80 I HA -0.306 3.866 4.170 0.002 0.000 0.241 80 I C 2.424 178.527 176.117 -0.023 0.000 1.070 80 I CA 2.022 63.322 61.300 0.001 0.000 1.327 80 I CB -0.602 37.399 38.000 0.001 0.000 1.034 80 I HN 0.337 nan 8.210 nan 0.000 0.405 81 E N 0.145 120.329 120.200 -0.027 0.000 2.331 81 E HA -0.238 4.113 4.350 0.002 0.000 0.199 81 E C 1.878 178.461 176.600 -0.027 0.000 1.008 81 E CA 0.996 57.375 56.400 -0.035 0.000 0.843 81 E CB 0.068 29.748 29.700 -0.033 0.000 0.761 81 E HN 0.417 nan 8.360 nan 0.000 0.507 82 E N -1.605 118.581 120.200 -0.023 0.000 2.413 82 E HA 0.189 4.540 4.350 0.002 0.000 0.203 82 E C 1.495 178.082 176.600 -0.022 0.000 0.957 82 E CA 0.523 56.910 56.400 -0.022 0.000 0.950 82 E CB 0.350 30.038 29.700 -0.021 0.000 0.957 82 E HN 0.212 nan 8.360 nan 0.000 0.497 83 A N 0.195 123.000 122.820 -0.025 0.000 1.943 83 A HA 0.212 4.533 4.320 0.002 0.000 0.213 83 A C 0.804 178.370 177.584 -0.030 0.000 1.181 83 A CA 0.441 52.461 52.037 -0.029 0.000 0.653 83 A CB 0.197 19.177 19.000 -0.033 0.000 0.833 83 A HN 0.150 nan 8.150 nan 0.000 0.451 84 I N -0.944 119.608 120.570 -0.029 0.000 2.406 84 I HA 0.415 4.586 4.170 0.002 0.000 0.290 84 I C 1.291 177.390 176.117 -0.029 0.000 0.999 84 I CA -0.299 60.983 61.300 -0.030 0.000 1.124 84 I CB 2.153 40.135 38.000 -0.030 0.000 1.289 84 I HN 0.174 nan 8.210 nan 0.000 0.441 85 K N 3.310 123.694 120.400 -0.026 0.000 2.098 85 K HA 0.068 4.389 4.320 0.002 0.000 0.203 85 K C 1.213 177.797 176.600 -0.026 0.000 1.051 85 K CA 1.005 57.278 56.287 -0.024 0.000 0.957 85 K CB -0.104 32.384 32.500 -0.021 0.000 0.738 85 K HN 0.601 nan 8.250 nan 0.000 0.447 86 S N 1.055 116.740 115.700 -0.025 0.000 2.498 86 S HA 0.054 4.526 4.470 0.002 0.000 0.281 86 S C 0.896 175.478 174.600 -0.030 0.000 1.265 86 S CA -0.410 57.775 58.200 -0.025 0.000 1.071 86 S CB 0.643 63.829 63.200 -0.023 0.000 0.894 86 S HN 0.418 nan 8.310 nan 0.000 0.491 87 E N 3.659 123.841 120.200 -0.030 0.000 2.106 87 E HA -0.145 4.206 4.350 0.002 0.000 0.192 87 E C 1.688 178.268 176.600 -0.034 0.000 0.984 87 E CA 1.248 57.627 56.400 -0.035 0.000 0.806 87 E CB -0.084 29.597 29.700 -0.033 0.000 0.750 87 E HN 0.945 nan 8.360 nan 0.000 0.458 88 E N -0.015 120.169 120.200 -0.027 0.000 2.072 88 E HA -0.147 4.205 4.350 0.002 0.000 0.191 88 E C 1.990 178.575 176.600 -0.024 0.000 0.985 88 E CA 0.755 57.141 56.400 -0.024 0.000 0.801 88 E CB 0.078 29.767 29.700 -0.019 0.000 0.750 88 E HN 0.081 nan 8.360 nan 0.000 0.452 89 I N 1.397 121.953 120.570 -0.024 0.000 2.202 89 I HA -0.220 3.951 4.170 0.002 0.000 0.242 89 I C 2.320 178.421 176.117 -0.028 0.000 1.091 89 I CA 1.226 62.512 61.300 -0.023 0.000 1.368 89 I CB -1.194 36.793 38.000 -0.022 0.000 1.058 89 I HN 0.126 nan 8.210 nan 0.000 0.410 90 K N 1.191 121.569 120.400 -0.036 0.000 2.113 90 K HA -0.219 4.103 4.320 0.002 0.000 0.208 90 K C 1.890 178.452 176.600 -0.062 0.000 1.047 90 K CA 1.595 57.851 56.287 -0.050 0.000 0.928 90 K CB -0.022 32.443 32.500 -0.059 0.000 0.716 90 K HN 0.459 nan 8.250 nan 0.000 0.446 91 E N -0.177 119.990 120.200 -0.054 0.000 2.216 91 E HA -0.109 4.242 4.350 0.002 0.000 0.192 91 E C 1.852 178.432 176.600 -0.034 0.000 0.988 91 E CA 0.623 56.990 56.400 -0.054 0.000 0.834 91 E CB 0.128 29.802 29.700 -0.044 0.000 0.772 91 E HN 0.382 nan 8.360 nan 0.000 0.479 92 E N 0.236 120.422 120.200 -0.023 0.000 2.072 92 E HA -0.128 4.224 4.350 0.002 0.000 0.190 92 E C 2.094 178.693 176.600 -0.002 0.000 0.982 92 E CA 0.880 57.274 56.400 -0.010 0.000 0.803 92 E CB 0.194 29.890 29.700 -0.008 0.000 0.755 92 E HN 0.050 nan 8.360 nan 0.000 0.453 93 V N 1.538 121.449 119.914 -0.005 0.000 2.323 93 V HA -0.227 3.895 4.120 0.002 0.000 0.244 93 V C 2.350 178.458 176.094 0.023 0.000 1.041 93 V CA 1.550 63.856 62.300 0.010 0.000 1.025 93 V CB -0.383 31.445 31.823 0.008 0.000 0.656 93 V HN 0.185 nan 8.190 nan 0.000 0.451 94 K N 0.343 120.738 120.400 -0.009 0.000 2.074 94 K HA -0.320 4.001 4.320 0.002 0.000 0.209 94 K C 2.240 178.866 176.600 0.042 0.000 1.048 94 K CA 2.208 58.488 56.287 -0.011 0.000 0.926 94 K CB -0.142 32.266 32.500 -0.153 0.000 0.713 94 K HN 0.290 nan 8.250 nan 0.000 0.444 95 K N 0.830 121.240 120.400 0.017 0.000 2.020 95 K HA -0.141 4.180 4.320 0.002 0.000 0.212 95 K C 1.991 178.617 176.600 0.044 0.000 1.050 95 K CA 1.834 58.137 56.287 0.028 0.000 0.929 95 K CB -0.205 32.304 32.500 0.015 0.000 0.714 95 K HN 0.164 nan 8.250 nan 0.000 0.443 96 I N 0.626 121.221 120.570 0.041 0.000 2.127 96 I HA -0.310 3.861 4.170 0.002 0.000 0.241 96 I C 1.950 178.100 176.117 0.056 0.000 1.075 96 I CA 0.880 62.207 61.300 0.045 0.000 1.334 96 I CB -0.355 37.667 38.000 0.037 0.000 1.040 96 I HN 0.177 nan 8.210 nan 0.000 0.405 97 I N 0.708 121.318 120.570 0.067 0.000 2.145 97 I HA -0.339 3.832 4.170 0.002 0.000 0.244 97 I C 2.216 178.362 176.117 0.049 0.000 1.075 97 I CA 1.801 63.137 61.300 0.059 0.000 1.332 97 I CB -1.558 36.517 38.000 0.124 0.000 1.033 97 I HN 0.288 nan 8.210 nan 0.000 0.410 98 D N 0.802 121.256 120.400 0.089 0.000 2.123 98 D HA -0.134 4.508 4.640 0.002 0.000 0.196 98 D C 2.417 178.742 176.300 0.041 0.000 0.992 98 D CA 1.419 55.460 54.000 0.068 0.000 0.833 98 D CB -0.151 40.706 40.800 0.095 0.000 0.954 98 D HN 0.215 nan 8.370 nan 0.000 0.455 99 S N 0.356 116.088 115.700 0.054 0.000 2.359 99 S HA -0.161 4.311 4.470 0.002 0.000 0.223 99 S C 1.907 176.558 174.600 0.085 0.000 1.039 99 S CA 1.003 59.242 58.200 0.064 0.000 1.042 99 S CB -0.006 63.236 63.200 0.070 0.000 0.915 99 S HN 0.228 nan 8.310 nan 0.000 0.439 100 R N 0.966 121.525 120.500 0.099 0.000 2.075 100 R HA 0.052 4.393 4.340 0.002 0.000 0.232 100 R C 2.161 178.470 176.300 0.014 0.000 1.126 100 R CA 0.819 57.032 56.100 0.188 0.000 0.963 100 R CB -1.180 29.252 30.300 0.221 0.000 0.858 100 R HN 0.384 nan 8.270 nan 0.000 0.435 101 I N 1.382 121.907 120.570 -0.075 0.000 2.163 101 I HA -0.243 3.928 4.170 0.002 0.000 0.243 101 I C 2.388 178.416 176.117 -0.148 0.000 1.085 101 I CA 1.239 62.437 61.300 -0.170 0.000 1.347 101 I CB -1.211 36.692 38.000 -0.161 0.000 1.044 101 I HN 0.282 nan 8.210 nan 0.000 0.408 102 E N 0.746 120.907 120.200 -0.066 0.000 2.085 102 E HA -0.252 4.099 4.350 0.002 0.000 0.194 102 E C 2.097 178.679 176.600 -0.030 0.000 0.994 102 E CA 1.504 57.882 56.400 -0.037 0.000 0.801 102 E CB 0.077 29.779 29.700 0.004 0.000 0.743 102 E HN 0.510 nan 8.360 nan 0.000 0.453 103 E N 0.301 120.508 120.200 0.012 0.000 2.072 103 E HA -0.140 4.212 4.350 0.002 0.000 0.191 103 E C 2.168 178.724 176.600 -0.072 0.000 0.985 103 E CA 0.535 56.999 56.400 0.107 0.000 0.801 103 E CB -0.052 29.857 29.700 0.349 0.000 0.750 103 E HN 0.279 nan 8.360 nan 0.000 0.452 104 L N 1.219 122.107 121.223 -0.558 0.000 2.093 104 L HA -0.178 4.164 4.340 0.002 0.000 0.208 104 L C 2.272 178.925 176.870 -0.361 0.000 1.085 104 L CA 1.625 55.881 54.840 -0.973 0.000 0.755 104 L CB -0.275 40.981 42.059 -1.337 0.000 0.904 104 L HN 0.216 nan 8.230 nan 0.000 0.435 105 E N 0.110 120.177 120.200 -0.223 0.000 2.077 105 E HA -0.262 4.089 4.350 0.002 0.000 0.193 105 E C 2.091 178.628 176.600 -0.104 0.000 0.989 105 E CA 1.299 57.626 56.400 -0.121 0.000 0.800 105 E CB 0.133 29.778 29.700 -0.092 0.000 0.746 105 E HN 0.483 nan 8.360 nan 0.000 0.452 106 K N -0.101 120.255 120.400 -0.074 0.000 2.097 106 K HA -0.099 4.222 4.320 0.002 0.000 0.205 106 K C 2.135 178.712 176.600 -0.039 0.000 1.050 106 K CA 1.186 57.442 56.287 -0.052 0.000 0.938 106 K CB 0.059 32.560 32.500 0.001 0.000 0.718 106 K HN 0.031 nan 8.250 nan 0.000 0.442 107 V N 1.967 121.889 119.914 0.013 0.000 2.295 107 V HA -0.250 3.872 4.120 0.002 0.000 0.246 107 V C 2.240 178.319 176.094 -0.024 0.000 1.049 107 V CA 1.632 63.964 62.300 0.053 0.000 1.024 107 V CB -0.495 31.443 31.823 0.191 0.000 0.648 107 V HN 0.261 nan 8.190 nan 0.000 0.447 108 L N -0.692 120.489 121.223 -0.070 0.000 2.017 108 L HA -0.162 4.179 4.340 0.002 0.000 0.208 108 L C 2.418 179.208 176.870 -0.133 0.000 1.073 108 L CA 1.707 56.490 54.840 -0.095 0.000 0.745 108 L CB -0.509 41.490 42.059 -0.099 0.000 0.894 108 L HN 0.248 nan 8.230 nan 0.000 0.432 109 I N -0.173 120.282 120.570 -0.192 0.000 2.208 109 I HA -0.234 3.937 4.170 0.002 0.000 0.245 109 I C 2.666 178.533 176.117 -0.417 0.000 1.097 109 I CA 1.404 62.474 61.300 -0.382 0.000 1.363 109 I CB -0.983 36.736 38.000 -0.467 0.000 1.051 109 I HN 0.295 nan 8.210 nan 0.000 0.413 110 G N 0.574 109.239 108.800 -0.225 0.000 2.553 110 G HA2 -0.323 3.638 3.960 0.002 0.000 0.218 110 G HA3 -0.323 3.638 3.960 0.002 0.000 0.218 110 G C 1.815 176.700 174.900 -0.025 0.000 1.195 110 G CA 1.355 46.401 45.100 -0.089 0.000 0.779 110 G HN 0.337 nan 8.290 nan 0.000 0.577 111 V N 1.261 121.154 119.914 -0.034 0.000 2.407 111 V HA 0.019 4.141 4.120 0.002 0.000 0.248 111 V C 3.111 179.212 176.094 0.011 0.000 1.055 111 V CA 2.515 64.808 62.300 -0.011 0.000 1.049 111 V CB -0.746 31.063 31.823 -0.023 0.000 0.662 111 V HN 0.501 nan 8.190 nan 0.000 0.455 112 A N -0.857 121.960 122.820 -0.005 0.000 1.883 112 A HA -0.206 4.116 4.320 0.002 0.000 0.217 112 A C 2.138 179.832 177.584 0.183 0.000 1.186 112 A CA 2.159 54.227 52.037 0.052 0.000 0.624 112 A CB -0.977 18.035 19.000 0.020 0.000 0.822 112 A HN 0.647 nan 8.150 nan 0.000 0.444 113 Y N -0.200 120.094 120.300 -0.011 0.000 2.181 113 Y HA -0.097 4.454 4.550 0.003 0.000 0.288 113 Y C 2.197 178.091 175.900 -0.010 0.000 1.146 113 Y CA 0.999 59.094 58.100 -0.008 0.000 1.164 113 Y CB -0.650 37.806 38.460 -0.006 0.000 0.982 113 Y HN 0.197 nan 8.280 nan 0.000 0.515 114 L N -1.907 119.411 121.223 0.158 0.000 2.307 114 L HA 0.152 4.494 4.340 0.002 0.000 0.211 114 L C 1.556 178.452 176.870 0.042 0.000 1.099 114 L CA 0.736 55.620 54.840 0.074 0.000 0.816 114 L CB -0.553 41.538 42.059 0.052 0.000 0.952 114 L HN 0.350 nan 8.230 nan 0.000 0.455 115 G N 1.456 110.282 108.800 0.043 0.000 2.246 115 G HA2 -0.263 3.699 3.960 0.002 0.000 0.273 115 G HA3 -0.263 3.699 3.960 0.002 0.000 0.273 115 G C -0.138 174.766 174.900 0.007 0.000 1.055 115 G CA 0.081 45.194 45.100 0.021 0.000 0.851 115 G HN 0.477 nan 8.290 nan 0.000 0.500 116 E N -1.097 119.104 120.200 0.003 0.000 2.265 116 E HA 0.510 4.861 4.350 0.002 0.000 0.262 116 E C -0.798 175.790 176.600 -0.021 0.000 0.889 116 E CA -0.905 55.489 56.400 -0.010 0.000 0.789 116 E CB 1.919 31.611 29.700 -0.013 0.000 1.221 116 E HN 0.168 nan 8.360 nan 0.000 0.414 117 L N 3.836 125.044 121.223 -0.025 0.000 2.445 117 L HA 0.248 4.590 4.340 0.002 0.000 0.252 117 L C -0.158 176.686 176.870 -0.044 0.000 1.105 117 L CA -0.232 54.588 54.840 -0.033 0.000 0.943 117 L CB 0.668 42.711 42.059 -0.026 0.000 1.277 117 L HN 0.545 nan 8.230 nan 0.000 0.465 118 T N 0.837 115.349 114.554 -0.070 0.000 2.856 118 T HA 0.242 4.594 4.350 0.002 0.000 0.306 118 T C -1.637 172.988 174.700 -0.125 0.000 1.062 118 T CA -1.060 60.984 62.100 -0.094 0.000 1.083 118 T CB 0.547 69.333 68.868 -0.136 0.000 0.984 118 T HN 0.307 nan 8.240 nan 0.000 0.542 119 P HA -0.155 nan 4.420 nan 0.000 0.216 119 P C 1.665 178.745 177.300 -0.366 0.000 1.154 119 P CA 1.218 64.259 63.100 -0.099 0.000 0.865 119 P CB 0.029 31.766 31.700 0.061 0.000 0.789 120 K N -0.204 119.691 120.400 -0.843 0.000 2.020 120 K HA -0.156 4.165 4.320 0.002 0.000 0.212 120 K C 1.999 178.284 176.600 -0.526 0.000 1.050 120 K CA 2.277 57.759 56.287 -1.341 0.000 0.929 120 K CB -0.457 31.329 32.500 -1.190 0.000 0.714 120 K HN 0.099 nan 8.250 nan 0.000 0.443 121 S N 0.451 115.974 115.700 -0.296 0.000 2.406 121 S HA -0.067 4.404 4.470 0.002 0.000 0.228 121 S C 1.850 176.453 174.600 0.004 0.000 1.020 121 S CA 0.724 58.878 58.200 -0.077 0.000 0.965 121 S CB -0.186 62.978 63.200 -0.060 0.000 0.798 121 S HN 0.338 nan 8.310 nan 0.000 0.488 122 R N 1.061 121.533 120.500 -0.046 0.000 2.096 122 R HA -0.117 4.224 4.340 0.002 0.000 0.235 122 R C 1.343 177.678 176.300 0.059 0.000 1.127 122 R CA 1.525 57.632 56.100 0.011 0.000 0.968 122 R CB -0.157 30.146 30.300 0.005 0.000 0.861 122 R HN 0.246 nan 8.270 nan 0.000 0.440 123 D N -1.050 119.377 120.400 0.044 0.000 2.162 123 D HA -0.134 4.507 4.640 0.002 0.000 0.203 123 D C 1.430 177.813 176.300 0.139 0.000 0.967 123 D CA 0.739 54.803 54.000 0.107 0.000 0.840 123 D CB -0.165 40.739 40.800 0.174 0.000 0.972 123 D HN 0.185 nan 8.370 nan 0.000 0.482 124 Y N 1.273 121.573 120.300 0.001 0.000 2.181 124 Y HA -0.120 4.432 4.550 0.002 0.000 0.288 124 Y C 2.014 177.994 175.900 0.134 0.000 1.146 124 Y CA 1.153 59.263 58.100 0.017 0.000 1.164 124 Y CB -0.375 38.094 38.460 0.015 0.000 0.982 124 Y HN -0.069 nan 8.280 nan 0.000 0.515 125 I N -0.521 120.162 120.570 0.187 0.000 2.142 125 I HA -0.354 3.817 4.170 0.002 0.000 0.240 125 I C 2.363 178.640 176.117 0.266 0.000 1.078 125 I CA 1.444 62.901 61.300 0.262 0.000 1.343 125 I CB -0.577 37.507 38.000 0.140 0.000 1.046 125 I HN 0.181 nan 8.210 nan 0.000 0.405 126 L N -0.192 121.142 121.223 0.185 0.000 2.079 126 L HA -0.266 4.076 4.340 0.002 0.000 0.210 126 L C 2.734 179.742 176.870 0.230 0.000 1.081 126 L CA 1.325 56.301 54.840 0.226 0.000 0.752 126 L CB -0.761 41.468 42.059 0.285 0.000 0.896 126 L HN 0.271 nan 8.230 nan 0.000 0.433 127 S N -0.053 115.712 115.700 0.108 0.000 2.389 127 S HA -0.256 4.215 4.470 0.002 0.000 0.231 127 S C 1.834 176.382 174.600 -0.087 0.000 1.052 127 S CA 1.734 59.911 58.200 -0.037 0.000 1.053 127 S CB -0.377 62.658 63.200 -0.275 0.000 0.886 127 S HN 0.347 nan 8.310 nan 0.000 0.456 128 F N 1.696 121.620 119.950 -0.045 0.000 2.269 128 F HA 0.046 4.575 4.527 0.003 0.000 0.301 128 F C 2.461 178.260 175.800 -0.002 0.000 1.082 128 F CA 0.710 58.673 58.000 -0.061 0.000 1.360 128 F CB -1.071 37.875 39.000 -0.090 0.000 1.041 128 F HN 0.325 nan 8.300 nan 0.000 0.512 129 G N 0.078 109.009 108.800 0.218 0.000 2.586 129 G HA2 -0.311 3.651 3.960 0.002 0.000 0.218 129 G HA3 -0.311 3.651 3.960 0.002 0.000 0.218 129 G C 1.494 176.483 174.900 0.149 0.000 1.216 129 G CA 1.261 46.471 45.100 0.184 0.000 0.786 129 G HN 0.287 nan 8.290 nan 0.000 0.583 130 E N 0.122 120.402 120.200 0.134 0.000 2.152 130 E HA 0.057 4.408 4.350 0.002 0.000 0.192 130 E C 2.640 179.286 176.600 0.076 0.000 0.983 130 E CA 0.370 56.839 56.400 0.116 0.000 0.818 130 E CB -0.079 29.709 29.700 0.145 0.000 0.758 130 E HN 0.400 nan 8.360 nan 0.000 0.467 131 R N -0.003 120.519 120.500 0.037 0.000 2.316 131 R HA 0.048 4.389 4.340 0.002 0.000 0.202 131 R C 1.545 177.862 176.300 0.030 0.000 1.029 131 R CA 0.569 56.672 56.100 0.004 0.000 1.018 131 R CB -0.033 30.212 30.300 -0.092 0.000 0.888 131 R HN 0.198 nan 8.270 nan 0.000 0.471 132 L N -0.993 120.253 121.223 0.039 0.000 2.470 132 L HA 0.093 4.435 4.340 0.002 0.000 0.219 132 L C 1.918 178.860 176.870 0.119 0.000 1.071 132 L CA 0.375 55.213 54.840 -0.004 0.000 0.850 132 L CB 0.081 41.964 42.059 -0.293 0.000 1.040 132 L HN 0.026 nan 8.230 nan 0.000 0.475 133 S N 0.236 116.022 115.700 0.144 0.000 2.335 133 S HA -0.162 4.309 4.470 0.002 0.000 0.217 133 S C 2.214 176.860 174.600 0.077 0.000 1.032 133 S CA 1.518 59.796 58.200 0.130 0.000 0.985 133 S CB -0.291 62.975 63.200 0.110 0.000 0.896 133 S HN 0.552 nan 8.310 nan 0.000 0.445 134 S N 2.894 118.633 115.700 0.064 0.000 2.372 134 S HA -0.101 4.371 4.470 0.002 0.000 0.227 134 S C -0.887 173.731 174.600 0.030 0.000 1.044 134 S CA 1.549 59.775 58.200 0.044 0.000 1.050 134 S CB -2.142 61.086 63.200 0.045 0.000 0.901 134 S HN 0.356 nan 8.310 nan 0.000 0.447 135 P HA 0.101 nan 4.420 nan 0.000 0.221 135 P C 1.352 178.665 177.300 0.022 0.000 1.150 135 P CA 0.782 63.898 63.100 0.027 0.000 0.800 135 P CB -0.183 31.537 31.700 0.034 0.000 0.787 136 I N -1.431 119.159 120.570 0.033 0.000 2.233 136 I HA -0.176 3.995 4.170 0.002 0.000 0.243 136 I C 2.171 178.280 176.117 -0.013 0.000 1.093 136 I CA 0.876 62.188 61.300 0.020 0.000 1.380 136 I CB -0.709 37.316 38.000 0.042 0.000 1.067 136 I HN -0.074 nan 8.210 nan 0.000 0.413 137 L N 0.386 121.595 121.223 -0.023 0.000 2.046 137 L HA -0.191 4.150 4.340 0.002 0.000 0.208 137 L C 2.621 179.457 176.870 -0.057 0.000 1.077 137 L CA 1.847 56.648 54.840 -0.065 0.000 0.747 137 L CB -0.919 41.092 42.059 -0.081 0.000 0.896 137 L HN 0.142 nan 8.230 nan 0.000 0.432 138 S N -0.648 115.035 115.700 -0.028 0.000 2.370 138 S HA -0.138 4.333 4.470 0.002 0.000 0.226 138 S C 2.032 176.617 174.600 -0.025 0.000 1.033 138 S CA 1.277 59.463 58.200 -0.022 0.000 1.011 138 S CB -0.791 62.405 63.200 -0.006 0.000 0.852 138 S HN 0.672 nan 8.310 nan 0.000 0.457 139 G N 0.671 109.459 108.800 -0.020 0.000 2.418 139 G HA2 -0.070 3.891 3.960 0.002 0.000 0.217 139 G HA3 -0.070 3.891 3.960 0.002 0.000 0.217 139 G C 1.641 176.522 174.900 -0.032 0.000 1.158 139 G CA 0.938 46.025 45.100 -0.021 0.000 0.771 139 G HN 0.673 nan 8.290 nan 0.000 0.545 140 A N 0.371 123.166 122.820 -0.042 0.000 2.019 140 A HA 0.101 4.422 4.320 0.002 0.000 0.219 140 A C 2.372 179.921 177.584 -0.059 0.000 1.164 140 A CA 1.153 53.158 52.037 -0.053 0.000 0.644 140 A CB -0.266 18.692 19.000 -0.071 0.000 0.805 140 A HN 0.407 nan 8.150 nan 0.000 0.449 141 I N -1.382 119.152 120.570 -0.061 0.000 2.233 141 I HA -0.185 3.986 4.170 0.002 0.000 0.243 141 I C 2.728 178.821 176.117 -0.040 0.000 1.093 141 I CA 0.989 62.254 61.300 -0.058 0.000 1.380 141 I CB -0.328 37.637 38.000 -0.059 0.000 1.067 141 I HN 0.238 nan 8.210 nan 0.000 0.413 142 R N 0.582 121.063 120.500 -0.031 0.000 2.096 142 R HA -0.258 4.084 4.340 0.002 0.000 0.240 142 R C 1.996 178.282 176.300 -0.024 0.000 1.139 142 R CA 2.190 58.276 56.100 -0.024 0.000 0.952 142 R CB -0.512 29.777 30.300 -0.019 0.000 0.854 142 R HN 0.308 nan 8.270 nan 0.000 0.436 143 D N 0.036 120.420 120.400 -0.027 0.000 2.190 143 D HA -0.160 4.482 4.640 0.002 0.000 0.200 143 D C 1.217 177.502 176.300 -0.026 0.000 0.992 143 D CA 0.903 54.887 54.000 -0.027 0.000 0.854 143 D CB 0.110 40.892 40.800 -0.030 0.000 0.936 143 D HN 0.034 nan 8.370 nan 0.000 0.462 144 L N -1.124 120.080 121.223 -0.031 0.000 2.592 144 L HA 0.300 4.641 4.340 0.002 0.000 0.227 144 L C 1.838 178.694 176.870 -0.024 0.000 1.127 144 L CA 1.169 55.991 54.840 -0.029 0.000 0.884 144 L CB -0.160 41.876 42.059 -0.038 0.000 1.065 144 L HN 0.398 nan 8.230 nan 0.000 0.457 145 G N -0.968 107.820 108.800 -0.021 0.000 2.231 145 G HA2 -0.167 3.794 3.960 0.002 0.000 0.206 145 G HA3 -0.167 3.794 3.960 0.002 0.000 0.206 145 G C 0.309 175.200 174.900 -0.015 0.000 0.996 145 G CA -0.448 44.642 45.100 -0.017 0.000 0.645 145 G HN 0.317 nan 8.290 nan 0.000 0.498 146 E N 1.077 121.266 120.200 -0.019 0.000 2.277 146 E HA 0.402 4.753 4.350 0.002 0.000 0.274 146 E C 0.122 176.713 176.600 -0.015 0.000 1.022 146 E CA -0.533 55.857 56.400 -0.016 0.000 0.853 146 E CB 1.156 30.845 29.700 -0.019 0.000 1.086 146 E HN 0.331 nan 8.360 nan 0.000 0.397 147 K N 1.073 121.467 120.400 -0.010 0.000 2.416 147 K HA 0.191 4.513 4.320 0.002 0.000 0.283 147 K C 0.050 176.645 176.600 -0.008 0.000 1.037 147 K CA 0.214 56.496 56.287 -0.008 0.000 0.995 147 K CB 0.617 33.114 32.500 -0.005 0.000 0.938 147 K HN 0.323 nan 8.250 nan 0.000 0.475 148 S N 3.564 119.259 115.700 -0.008 0.000 2.535 148 S HA 0.637 5.109 4.470 0.002 0.000 0.272 148 S C -1.202 173.396 174.600 -0.004 0.000 1.149 148 S CA -0.960 57.236 58.200 -0.007 0.000 0.888 148 S CB 0.734 63.926 63.200 -0.014 0.000 1.110 148 S HN 0.589 nan 8.310 nan 0.000 0.463 149 I N 1.109 121.679 120.570 0.000 0.000 2.969 149 I HA 0.974 5.145 4.170 0.002 0.000 0.307 149 I C -0.446 175.676 176.117 0.008 0.000 1.149 149 I CA -1.329 59.974 61.300 0.003 0.000 1.008 149 I CB 1.798 39.800 38.000 0.004 0.000 1.232 149 I HN 0.732 nan 8.210 nan 0.000 0.435 150 A N 5.349 128.175 122.820 0.011 0.000 2.310 150 A HA 0.882 5.203 4.320 0.002 0.000 0.299 150 A C -0.721 176.872 177.584 0.016 0.000 1.147 150 A CA -0.525 51.522 52.037 0.016 0.000 0.818 150 A CB 0.762 19.773 19.000 0.019 0.000 1.096 150 A HN 0.733 nan 8.150 nan 0.000 0.495 151 L N 1.039 122.273 121.223 0.019 0.000 2.393 151 L HA 0.432 4.773 4.340 0.002 0.000 0.260 151 L C -0.176 176.705 176.870 0.017 0.000 1.002 151 L CA -0.667 54.182 54.840 0.016 0.000 0.818 151 L CB 2.307 44.374 42.059 0.013 0.000 1.369 151 L HN 0.804 nan 8.230 nan 0.000 0.412 152 E N 0.138 120.345 120.200 0.011 0.000 2.349 152 E HA 0.186 4.538 4.350 0.002 0.000 0.265 152 E C 0.760 177.365 176.600 0.008 0.000 1.064 152 E CA 0.110 56.516 56.400 0.009 0.000 0.886 152 E CB 1.369 31.070 29.700 0.002 0.000 1.036 152 E HN 0.795 nan 8.360 nan 0.000 0.413 153 G N 1.942 110.747 108.800 0.008 0.000 2.469 153 G HA2 -0.293 3.669 3.960 0.002 0.000 0.219 153 G HA3 -0.293 3.669 3.960 0.002 0.000 0.219 153 G C 1.305 176.198 174.900 -0.013 0.000 1.150 153 G CA 0.880 45.979 45.100 -0.003 0.000 0.763 153 G HN 0.649 nan 8.290 nan 0.000 0.561 154 G N 0.213 109.007 108.800 -0.010 0.000 2.402 154 G HA2 -0.154 3.807 3.960 0.002 0.000 0.216 154 G HA3 -0.154 3.807 3.960 0.002 0.000 0.216 154 G C 1.530 176.423 174.900 -0.011 0.000 1.162 154 G CA 1.054 46.146 45.100 -0.013 0.000 0.777 154 G HN 0.526 nan 8.290 nan 0.000 0.539 155 E N 0.276 120.473 120.200 -0.005 0.000 2.265 155 E HA 0.029 4.381 4.350 0.002 0.000 0.196 155 E C 2.386 178.983 176.600 -0.004 0.000 0.996 155 E CA 0.769 57.167 56.400 -0.003 0.000 0.832 155 E CB -0.112 29.590 29.700 0.002 0.000 0.756 155 E HN 0.397 nan 8.360 nan 0.000 0.491 156 A N -0.570 122.247 122.820 -0.004 0.000 2.308 156 A HA 0.348 4.670 4.320 0.002 0.000 0.217 156 A C 1.388 178.967 177.584 -0.009 0.000 1.216 156 A CA 0.670 52.705 52.037 -0.004 0.000 0.864 156 A CB 0.284 19.285 19.000 0.001 0.000 0.902 156 A HN 0.359 nan 8.150 nan 0.000 0.499 157 G N -0.562 108.229 108.800 -0.015 0.000 2.148 157 G HA2 -0.101 3.861 3.960 0.002 0.000 0.157 157 G HA3 -0.101 3.861 3.960 0.002 0.000 0.157 157 G C -0.214 174.669 174.900 -0.029 0.000 1.012 157 G CA -0.102 44.987 45.100 -0.018 0.000 0.677 157 G HN 0.288 nan 8.290 nan 0.000 0.506 158 I N 2.384 122.932 120.570 -0.036 0.000 2.313 158 I HA 0.357 4.529 4.170 0.002 0.000 0.286 158 I C 0.028 176.118 176.117 -0.045 0.000 1.091 158 I CA -0.898 60.371 61.300 -0.053 0.000 1.216 158 I CB 0.335 38.294 38.000 -0.069 0.000 1.434 158 I HN -0.054 nan 8.210 nan 0.000 0.487 159 I N 5.630 126.174 120.570 -0.043 0.000 2.315 159 I HA 0.318 4.489 4.170 0.002 0.000 0.291 159 I C 0.885 176.975 176.117 -0.046 0.000 1.006 159 I CA -0.148 61.127 61.300 -0.042 0.000 1.265 159 I CB 1.270 39.247 38.000 -0.038 0.000 1.387 159 I HN 0.488 nan 8.210 nan 0.000 0.475 160 T N 1.307 115.829 114.554 -0.053 0.000 2.930 160 T HA 0.406 4.757 4.350 0.002 0.000 0.290 160 T C -0.084 174.567 174.700 -0.082 0.000 1.052 160 T CA -0.826 61.238 62.100 -0.060 0.000 1.017 160 T CB 2.237 71.067 68.868 -0.064 0.000 1.137 160 T HN 0.437 nan 8.240 nan 0.000 0.511 161 D N 0.804 121.153 120.400 -0.086 0.000 2.405 161 D HA -0.066 4.576 4.640 0.002 0.000 0.232 161 D C 1.046 177.223 176.300 -0.205 0.000 1.240 161 D CA 0.239 54.169 54.000 -0.116 0.000 0.881 161 D CB 0.426 41.165 40.800 -0.101 0.000 1.222 161 D HN 0.751 nan 8.370 nan 0.000 0.482 162 N N 1.134 119.684 118.700 -0.251 0.000 2.276 162 N HA -0.091 4.651 4.740 0.002 0.000 0.212 162 N C -0.220 174.884 175.510 -0.677 0.000 1.127 162 N CA -0.324 52.426 53.050 -0.501 0.000 0.834 162 N CB -0.344 37.967 38.487 -0.294 0.000 1.014 162 N HN 0.138 nan 8.380 nan 0.000 0.491 163 N N 1.200 119.674 118.700 -0.377 0.000 2.895 163 N HA 0.069 4.810 4.740 0.002 0.000 0.277 163 N C -1.014 174.386 175.510 -0.183 0.000 1.185 163 N CA -0.459 52.457 53.050 -0.222 0.000 1.106 163 N CB -0.785 37.642 38.487 -0.101 0.000 1.422 163 N HN 0.061 nan 8.380 nan 0.000 0.521 164 F N 1.030 120.986 119.950 0.009 0.000 2.629 164 F HA 0.148 4.677 4.527 0.002 0.000 0.377 164 F C 2.035 177.836 175.800 0.002 0.000 1.101 164 F CA 1.264 59.267 58.000 0.004 0.000 1.301 164 F CB 0.382 39.386 39.000 0.007 0.000 1.062 164 F HN 0.536 nan 8.300 nan 0.000 0.583 165 G N 1.265 110.170 108.800 0.175 0.000 2.345 165 G HA2 -0.258 3.704 3.960 0.002 0.000 0.218 165 G HA3 -0.258 3.704 3.960 0.002 0.000 0.218 165 G C 0.248 175.180 174.900 0.054 0.000 1.058 165 G CA 0.070 45.234 45.100 0.107 0.000 0.632 165 G HN 1.356 nan 8.290 nan 0.000 0.508 166 S N -0.493 115.225 115.700 0.029 0.000 2.606 166 S HA 0.754 5.225 4.470 0.002 0.000 0.156 166 S C -0.025 174.563 174.600 -0.019 0.000 1.308 166 S CA 0.846 59.050 58.200 0.006 0.000 1.228 166 S CB 0.652 63.864 63.200 0.020 0.000 1.568 166 S HN 1.988 nan 8.310 nan 0.000 0.397 167 A N 1.642 124.438 122.820 -0.040 0.000 2.440 167 A HA 0.764 5.085 4.320 0.002 0.000 0.251 167 A C 0.851 178.423 177.584 -0.019 0.000 1.089 167 A CA -0.136 51.864 52.037 -0.061 0.000 0.779 167 A CB 0.092 19.034 19.000 -0.097 0.000 1.022 167 A HN 1.289 nan 8.150 nan 0.000 0.492 168 R N 1.405 121.889 120.500 -0.027 0.000 2.490 168 R HA 0.551 4.893 4.340 0.002 0.000 0.278 168 R C -0.332 175.973 176.300 0.009 0.000 1.069 168 R CA -0.278 55.825 56.100 0.004 0.000 1.080 168 R CB 0.154 30.445 30.300 -0.015 0.000 1.030 168 R HN 0.920 nan 8.270 nan 0.000 0.491 169 V N 3.306 123.248 119.914 0.047 0.000 2.455 169 V HA 0.142 4.263 4.120 0.002 0.000 0.273 169 V C 1.320 177.408 176.094 -0.009 0.000 1.045 169 V CA -0.050 62.256 62.300 0.010 0.000 0.976 169 V CB 1.144 32.965 31.823 -0.002 0.000 0.993 169 V HN 1.058 nan 8.190 nan 0.000 0.475 170 K N 4.402 124.787 120.400 -0.023 0.000 2.102 170 K HA 0.247 4.568 4.320 0.002 0.000 0.208 170 K C 0.582 177.172 176.600 -0.018 0.000 1.027 170 K CA 0.349 56.622 56.287 -0.023 0.000 0.958 170 K CB 0.345 32.827 32.500 -0.031 0.000 0.819 170 K HN 0.562 nan 8.250 nan 0.000 0.453 171 R N 0.861 121.349 120.500 -0.021 0.000 2.589 171 R HA 0.392 4.734 4.340 0.002 0.000 0.293 171 R C -0.958 175.334 176.300 -0.013 0.000 0.963 171 R CA -0.557 55.535 56.100 -0.012 0.000 0.905 171 R CB 1.744 32.035 30.300 -0.015 0.000 1.144 171 R HN 0.130 nan 8.270 nan 0.000 0.459 172 L N 2.773 123.999 121.223 0.004 0.000 2.277 172 L HA 0.277 4.618 4.340 0.002 0.000 0.284 172 L C 0.029 176.905 176.870 0.010 0.000 1.028 172 L CA 0.045 54.891 54.840 0.010 0.000 0.835 172 L CB 1.267 43.357 42.059 0.052 0.000 1.215 172 L HN 0.733 nan 8.230 nan 0.000 0.425 173 E N 2.412 122.610 120.200 -0.003 0.000 2.685 173 E HA 0.037 4.388 4.350 0.002 0.000 0.208 173 E C 1.269 177.865 176.600 -0.006 0.000 0.996 173 E CA -0.165 56.231 56.400 -0.005 0.000 1.054 173 E CB 0.978 30.671 29.700 -0.011 0.000 1.075 173 E HN 0.495 nan 8.360 nan 0.000 0.460 174 V N 1.183 121.095 119.914 -0.003 0.000 2.407 174 V HA -0.287 3.835 4.120 0.002 0.000 0.248 174 V C 2.328 178.418 176.094 -0.005 0.000 1.055 174 V CA 1.901 64.199 62.300 -0.003 0.000 1.049 174 V CB -0.221 31.603 31.823 0.002 0.000 0.662 174 V HN 0.262 nan 8.190 nan 0.000 0.455 175 K N 0.012 120.407 120.400 -0.009 0.000 2.097 175 K HA -0.227 4.094 4.320 0.002 0.000 0.205 175 K C 2.075 178.668 176.600 -0.011 0.000 1.050 175 K CA 1.700 57.978 56.287 -0.014 0.000 0.938 175 K CB -0.030 32.457 32.500 -0.023 0.000 0.718 175 K HN 0.477 nan 8.250 nan 0.000 0.442 176 E N 0.024 120.218 120.200 -0.010 0.000 2.077 176 E HA -0.150 4.201 4.350 0.002 0.000 0.193 176 E C 2.077 178.673 176.600 -0.008 0.000 0.989 176 E CA 1.213 57.607 56.400 -0.009 0.000 0.800 176 E CB 0.120 29.814 29.700 -0.009 0.000 0.746 176 E HN 0.190 nan 8.360 nan 0.000 0.452 177 R N -0.162 120.334 120.500 -0.007 0.000 2.075 177 R HA 0.127 4.468 4.340 0.002 0.000 0.220 177 R C 2.418 178.716 176.300 -0.003 0.000 1.118 177 R CA 0.737 56.834 56.100 -0.005 0.000 0.986 177 R CB -0.608 29.689 30.300 -0.005 0.000 0.884 177 R HN 0.242 nan 8.270 nan 0.000 0.439 178 L N 0.394 121.616 121.223 -0.002 0.000 2.209 178 L HA -0.018 4.323 4.340 0.002 0.000 0.207 178 L C 2.236 179.105 176.870 -0.001 0.000 1.094 178 L CA 0.213 55.053 54.840 0.000 0.000 0.790 178 L CB -0.312 41.748 42.059 0.003 0.000 0.932 178 L HN 0.045 nan 8.230 nan 0.000 0.447 179 L N 0.902 122.122 121.223 -0.004 0.000 2.017 179 L HA -0.083 4.259 4.340 0.002 0.000 0.208 179 L C -0.363 176.505 176.870 -0.004 0.000 1.073 179 L CA 2.149 56.986 54.840 -0.005 0.000 0.745 179 L CB -1.567 40.487 42.059 -0.008 0.000 0.894 179 L HN 0.059 nan 8.230 nan 0.000 0.432 180 P HA -0.164 nan 4.420 nan 0.000 0.216 180 P C 1.896 179.195 177.300 -0.002 0.000 1.150 180 P CA 1.039 64.137 63.100 -0.003 0.000 0.837 180 P CB 0.035 31.733 31.700 -0.003 0.000 0.786 181 L N -1.347 119.875 121.223 -0.000 0.000 2.017 181 L HA -0.152 4.189 4.340 0.002 0.000 0.208 181 L C 2.423 179.294 176.870 0.002 0.000 1.073 181 L CA 1.753 56.593 54.840 0.001 0.000 0.745 181 L CB -1.698 40.363 42.059 0.003 0.000 0.894 181 L HN -0.039 nan 8.230 nan 0.000 0.432 182 L N -1.215 120.009 121.223 0.002 0.000 2.093 182 L HA -0.228 4.114 4.340 0.002 0.000 0.208 182 L C 2.507 179.378 176.870 0.001 0.000 1.085 182 L CA 1.091 55.933 54.840 0.003 0.000 0.755 182 L CB -0.462 41.599 42.059 0.003 0.000 0.904 182 L HN 0.215 nan 8.230 nan 0.000 0.435 183 K N 0.269 120.669 120.400 -0.000 0.000 2.147 183 K HA -0.193 4.128 4.320 0.002 0.000 0.205 183 K C 1.849 178.448 176.600 -0.001 0.000 1.049 183 K CA 1.203 57.489 56.287 -0.001 0.000 0.936 183 K CB 0.104 32.602 32.500 -0.002 0.000 0.722 183 K HN 0.179 nan 8.250 nan 0.000 0.446 184 E N -1.238 118.961 120.200 -0.001 0.000 2.418 184 E HA -0.009 4.342 4.350 0.002 0.000 0.197 184 E C 0.622 177.222 176.600 -0.001 0.000 1.026 184 E CA 0.704 57.104 56.400 -0.001 0.000 0.862 184 E CB 0.433 30.132 29.700 -0.001 0.000 0.799 184 E HN 0.484 nan 8.360 nan 0.000 0.518 185 G N 0.460 109.260 108.800 0.000 0.000 2.131 185 G HA2 -0.256 3.706 3.960 0.002 0.000 0.223 185 G HA3 -0.256 3.706 3.960 0.002 0.000 0.223 185 G C 0.051 174.951 174.900 0.000 0.000 0.990 185 G CA -0.201 44.900 45.100 0.000 0.000 0.671 185 G HN 0.178 nan 8.290 nan 0.000 0.521 186 I N 1.475 122.045 120.570 0.001 0.000 2.385 186 I HA 0.355 4.526 4.170 0.002 0.000 0.294 186 I C 0.436 176.555 176.117 0.003 0.000 0.988 186 I CA -1.133 60.168 61.300 0.001 0.000 1.265 186 I CB 1.146 39.146 38.000 0.001 0.000 1.388 186 I HN -0.108 nan 8.210 nan 0.000 0.480 187 I N 8.672 129.243 120.570 0.002 0.000 2.269 187 I HA 0.210 4.381 4.170 0.002 0.000 0.293 187 I C -2.095 174.027 176.117 0.008 0.000 1.106 187 I CA -2.941 58.362 61.300 0.006 0.000 1.248 187 I CB -0.488 37.512 38.000 0.001 0.000 1.444 187 I HN 0.196 nan 8.210 nan 0.000 0.497 188 P HA 0.105 nan 4.420 nan 0.000 0.276 188 P C -0.302 177.012 177.300 0.023 0.000 1.235 188 P CA -0.143 62.966 63.100 0.015 0.000 0.772 188 P CB 1.575 33.284 31.700 0.015 0.000 0.871 189 V N 3.716 123.644 119.914 0.023 0.000 2.347 189 V HA 0.389 4.510 4.120 0.002 0.000 0.280 189 V C -0.571 175.546 176.094 0.039 0.000 1.021 189 V CA -0.665 61.656 62.300 0.035 0.000 0.847 189 V CB 1.304 33.143 31.823 0.026 0.000 0.990 189 V HN 0.177 nan 8.190 nan 0.000 0.444 190 V N 5.714 125.658 119.914 0.050 0.000 2.439 190 V HA 0.400 4.521 4.120 0.002 0.000 0.282 190 V C 0.959 177.091 176.094 0.063 0.000 1.039 190 V CA 0.069 62.397 62.300 0.046 0.000 0.913 190 V CB 1.793 33.639 31.823 0.039 0.000 0.983 190 V HN 1.086 nan 8.190 nan 0.000 0.460 191 T N 2.336 116.926 114.554 0.060 0.000 2.793 191 T HA 0.321 4.672 4.350 0.002 0.000 0.289 191 T C 0.646 175.408 174.700 0.104 0.000 0.956 191 T CA -0.076 62.073 62.100 0.082 0.000 1.177 191 T CB 0.418 69.327 68.868 0.069 0.000 0.897 191 T HN 0.935 nan 8.240 nan 0.000 0.533 192 G N 1.803 110.687 108.800 0.139 0.000 2.572 192 G HA2 0.432 4.394 3.960 0.002 0.000 0.261 192 G HA3 0.432 4.394 3.960 0.002 0.000 0.261 192 G C 0.026 175.103 174.900 0.296 0.000 1.197 192 G CA -0.595 44.608 45.100 0.172 0.000 0.870 192 G HN 1.305 nan 8.290 nan 0.000 0.548 193 F N -1.124 118.859 119.950 0.056 0.000 2.502 193 F HA -0.223 4.305 4.527 0.002 0.000 0.480 193 F C 0.167 176.004 175.800 0.061 0.000 0.543 193 F CA 1.210 59.250 58.000 0.066 0.000 1.350 193 F CB -1.803 37.235 39.000 0.065 0.000 1.999 193 F HN 0.690 nan 8.300 nan 0.000 0.267 194 I N -0.238 120.303 120.570 -0.049 0.000 2.646 194 I HA 0.913 5.084 4.170 0.002 0.000 0.299 194 I C 0.461 176.536 176.117 -0.071 0.000 1.036 194 I CA -0.233 60.984 61.300 -0.138 0.000 1.074 194 I CB 1.757 39.721 38.000 -0.060 0.000 1.258 194 I HN 0.216 nan 8.210 nan 0.000 0.430 195 G N 2.100 110.857 108.800 -0.071 0.000 3.211 195 G HA2 0.700 4.662 3.960 0.002 0.000 0.262 195 G HA3 0.700 4.662 3.960 0.002 0.000 0.262 195 G C -1.320 173.572 174.900 -0.014 0.000 1.352 195 G CA -0.584 44.490 45.100 -0.043 0.000 1.004 195 G HN 0.731 nan 8.290 nan 0.000 0.559 196 T N -1.757 112.788 114.554 -0.015 0.000 2.812 196 T HA 0.695 5.046 4.350 0.002 0.000 0.294 196 T C -0.999 173.687 174.700 -0.023 0.000 1.159 196 T CA -0.226 61.876 62.100 0.004 0.000 1.008 196 T CB 1.905 70.773 68.868 0.001 0.000 1.289 196 T HN 0.507 nan 8.240 nan 0.000 0.514 197 T N 1.502 116.039 114.554 -0.029 0.000 2.908 197 T HA 0.353 4.704 4.350 0.002 0.000 0.290 197 T C 0.746 175.375 174.700 -0.118 0.000 1.034 197 T CA -0.466 61.592 62.100 -0.070 0.000 1.010 197 T CB 1.753 70.598 68.868 -0.039 0.000 1.068 197 T HN 0.705 nan 8.240 nan 0.000 0.481 198 E N 1.488 121.623 120.200 -0.110 0.000 2.181 198 E HA -0.247 4.104 4.350 0.002 0.000 0.225 198 E C 1.887 178.383 176.600 -0.172 0.000 1.073 198 E CA 2.221 58.552 56.400 -0.115 0.000 0.916 198 E CB 0.096 29.739 29.700 -0.095 0.000 0.793 198 E HN 0.681 nan 8.360 nan 0.000 0.472 199 E N -1.242 118.782 120.200 -0.293 0.000 2.502 199 E HA 0.039 4.390 4.350 0.002 0.000 0.194 199 E C 1.179 177.487 176.600 -0.488 0.000 1.062 199 E CA 0.847 56.985 56.400 -0.436 0.000 0.867 199 E CB 0.272 29.597 29.700 -0.625 0.000 0.888 199 E HN 0.370 nan 8.360 nan 0.000 0.510 200 G N 0.929 109.524 108.800 -0.342 0.000 2.144 200 G HA2 -0.246 3.715 3.960 0.002 0.000 0.218 200 G HA3 -0.246 3.715 3.960 0.002 0.000 0.218 200 G C -0.424 174.453 174.900 -0.038 0.000 0.988 200 G CA -0.155 44.846 45.100 -0.164 0.000 0.659 200 G HN 0.177 nan 8.290 nan 0.000 0.522 201 Y N 1.329 121.661 120.300 0.052 0.000 2.465 201 Y HA 0.446 4.998 4.550 0.002 0.000 0.331 201 Y C 1.445 177.432 175.900 0.145 0.000 1.102 201 Y CA -1.826 56.340 58.100 0.110 0.000 1.358 201 Y CB 0.251 38.856 38.460 0.242 0.000 1.213 201 Y HN 0.075 nan 8.280 nan 0.000 0.525 202 I N 3.560 124.316 120.570 0.310 0.000 2.752 202 I HA 0.019 4.190 4.170 0.002 0.000 0.287 202 I C 0.806 177.090 176.117 0.278 0.000 1.188 202 I CA 0.185 61.623 61.300 0.231 0.000 1.427 202 I CB -0.088 38.050 38.000 0.230 0.000 1.365 202 I HN 0.705 nan 8.210 nan 0.000 0.585 203 T N 1.283 115.921 114.554 0.141 0.000 2.906 203 T HA 0.722 5.073 4.350 0.002 0.000 0.295 203 T C -0.199 174.459 174.700 -0.070 0.000 1.075 203 T CA -0.816 61.346 62.100 0.105 0.000 1.005 203 T CB 2.087 70.955 68.868 -0.000 0.000 1.136 203 T HN 0.695 nan 8.240 nan 0.000 0.498 204 T N -0.244 114.219 114.554 -0.150 0.000 2.918 204 T HA 0.587 4.938 4.350 0.002 0.000 0.286 204 T C 0.869 175.347 174.700 -0.370 0.000 1.026 204 T CA -1.089 60.707 62.100 -0.508 0.000 1.031 204 T CB 1.125 69.601 68.868 -0.654 0.000 1.046 204 T HN 0.547 nan 8.240 nan 0.000 0.479 205 L N 1.410 122.355 121.223 -0.463 0.000 2.529 205 L HA 0.462 4.804 4.340 0.002 0.000 0.223 205 L C 1.600 178.471 176.870 0.001 0.000 1.113 205 L CA 0.452 55.233 54.840 -0.098 0.000 0.861 205 L CB -0.778 41.333 42.059 0.087 0.000 1.012 205 L HN 1.235 nan 8.230 nan 0.000 0.461 206 G N 0.413 109.242 108.800 0.049 0.000 2.526 206 G HA2 -0.227 3.735 3.960 0.002 0.000 0.250 206 G HA3 -0.227 3.735 3.960 0.002 0.000 0.250 206 G C -0.447 174.620 174.900 0.277 0.000 1.289 206 G CA -0.731 44.488 45.100 0.198 0.000 0.947 206 G HN 0.135 nan 8.290 nan 0.000 0.517 207 R N 0.775 121.341 120.500 0.110 0.000 2.504 207 R HA 0.391 4.732 4.340 0.002 0.000 0.291 207 R C 1.614 177.830 176.300 -0.139 0.000 0.974 207 R CA 2.005 58.097 56.100 -0.012 0.000 1.077 207 R CB -0.459 29.801 30.300 -0.067 0.000 0.926 207 R HN 2.514 nan 8.270 nan 0.000 0.407 208 G N 2.754 111.461 108.800 -0.156 0.000 2.179 208 G HA2 -0.293 3.668 3.960 0.002 0.000 0.257 208 G HA3 -0.293 3.668 3.960 0.002 0.000 0.257 208 G C 0.822 175.735 174.900 0.021 0.000 1.010 208 G CA 0.350 45.307 45.100 -0.238 0.000 0.736 208 G HN 0.879 nan 8.290 nan 0.000 0.513 209 G N 0.194 109.129 108.800 0.224 0.000 2.446 209 G HA2 -0.060 3.901 3.960 0.002 0.000 0.217 209 G HA3 -0.060 3.901 3.960 0.002 0.000 0.217 209 G C 1.950 177.050 174.900 0.332 0.000 1.168 209 G CA 1.948 47.278 45.100 0.382 0.000 0.771 209 G HN 0.769 nan 8.290 nan 0.000 0.551 210 S N 0.834 116.705 115.700 0.285 0.000 2.359 210 S HA -0.133 4.338 4.470 0.002 0.000 0.224 210 S C 2.059 176.761 174.600 0.170 0.000 1.035 210 S CA 1.515 59.839 58.200 0.206 0.000 1.018 210 S CB -0.335 62.953 63.200 0.147 0.000 0.876 210 S HN 0.367 nan 8.310 nan 0.000 0.448 211 D N -0.033 120.472 120.400 0.176 0.000 2.123 211 D HA -0.105 4.536 4.640 0.002 0.000 0.196 211 D C 1.608 178.040 176.300 0.220 0.000 0.992 211 D CA 0.935 55.045 54.000 0.182 0.000 0.833 211 D CB -0.373 40.566 40.800 0.231 0.000 0.954 211 D HN 0.413 nan 8.370 nan 0.000 0.455 212 Y N 1.669 122.016 120.300 0.079 0.000 2.224 212 Y HA -0.163 4.388 4.550 0.003 0.000 0.289 212 Y C 2.337 178.267 175.900 0.049 0.000 1.146 212 Y CA 0.964 59.096 58.100 0.053 0.000 1.182 212 Y CB -0.376 38.103 38.460 0.031 0.000 0.983 212 Y HN -0.134 nan 8.280 nan 0.000 0.524 213 S N 0.266 115.982 115.700 0.026 0.000 2.356 213 S HA -0.176 4.296 4.470 0.002 0.000 0.223 213 S C 2.355 176.938 174.600 -0.029 0.000 1.032 213 S CA 1.098 59.260 58.200 -0.062 0.000 1.005 213 S CB -0.848 62.369 63.200 0.028 0.000 0.867 213 S HN 0.591 nan 8.310 nan 0.000 0.449 214 A N 1.800 124.642 122.820 0.037 0.000 1.908 214 A HA 0.045 4.367 4.320 0.002 0.000 0.218 214 A C 2.385 179.993 177.584 0.041 0.000 1.181 214 A CA 1.817 53.880 52.037 0.044 0.000 0.627 214 A CB -1.191 17.844 19.000 0.059 0.000 0.818 214 A HN 0.524 nan 8.150 nan 0.000 0.445 215 A N -0.324 122.529 122.820 0.054 0.000 1.908 215 A HA -0.060 4.261 4.320 0.002 0.000 0.218 215 A C 2.185 179.788 177.584 0.031 0.000 1.181 215 A CA 1.586 53.664 52.037 0.068 0.000 0.627 215 A CB -0.612 18.463 19.000 0.126 0.000 0.818 215 A HN 0.486 nan 8.150 nan 0.000 0.445 216 L N -0.556 120.615 121.223 -0.087 0.000 2.027 216 L HA -0.167 4.174 4.340 0.002 0.000 0.206 216 L C 2.380 179.258 176.870 0.014 0.000 1.074 216 L CA 0.653 55.434 54.840 -0.098 0.000 0.745 216 L CB -0.582 41.303 42.059 -0.289 0.000 0.898 216 L HN 0.262 nan 8.230 nan 0.000 0.433 217 I N 0.651 121.219 120.570 -0.003 0.000 2.127 217 I HA -0.210 3.962 4.170 0.002 0.000 0.241 217 I C 2.705 178.846 176.117 0.041 0.000 1.075 217 I CA 1.802 63.113 61.300 0.018 0.000 1.334 217 I CB -2.093 35.917 38.000 0.017 0.000 1.040 217 I HN 0.218 nan 8.210 nan 0.000 0.405 218 G N -0.619 108.215 108.800 0.055 0.000 2.476 218 G HA2 -0.354 3.607 3.960 0.002 0.000 0.218 218 G HA3 -0.354 3.607 3.960 0.002 0.000 0.218 218 G C 1.869 176.814 174.900 0.074 0.000 1.164 218 G CA 1.092 46.229 45.100 0.062 0.000 0.768 218 G HN 0.420 nan 8.290 nan 0.000 0.560 219 Y N 1.870 122.160 120.300 -0.016 0.000 2.145 219 Y HA -0.034 4.520 4.550 0.006 0.000 0.286 219 Y C 2.809 178.696 175.900 -0.022 0.000 1.145 219 Y CA 1.797 59.885 58.100 -0.020 0.000 1.148 219 Y CB -0.522 37.923 38.460 -0.025 0.000 0.981 219 Y HN 0.130 nan 8.280 nan 0.000 0.507 220 G N 0.124 108.974 108.800 0.084 0.000 2.418 220 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 220 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 220 G C 1.533 176.390 174.900 -0.071 0.000 1.158 220 G CA 1.216 46.315 45.100 -0.002 0.000 0.771 220 G HN 0.457 nan 8.290 nan 0.000 0.545 221 L N -0.017 121.179 121.223 -0.045 0.000 2.446 221 L HA 0.134 4.475 4.340 0.002 0.000 0.219 221 L C 0.329 177.159 176.870 -0.066 0.000 1.116 221 L CA 0.278 55.091 54.840 -0.045 0.000 0.844 221 L CB -0.182 41.867 42.059 -0.015 0.000 0.970 221 L HN 0.199 nan 8.230 nan 0.000 0.457 222 D N 0.200 120.540 120.400 -0.100 0.000 2.716 222 D HA -0.150 4.491 4.640 0.002 0.000 0.239 222 D C 0.477 176.754 176.300 -0.038 0.000 1.125 222 D CA 0.657 54.601 54.000 -0.093 0.000 0.681 222 D CB -0.964 39.775 40.800 -0.101 0.000 1.070 222 D HN 0.340 nan 8.370 nan 0.000 0.432 223 A N 0.488 123.300 122.820 -0.014 0.000 2.520 223 A HA 0.032 4.353 4.320 0.002 0.000 0.235 223 A C 1.430 179.022 177.584 0.014 0.000 1.065 223 A CA 0.296 52.337 52.037 0.007 0.000 0.764 223 A CB 0.508 19.522 19.000 0.024 0.000 1.002 223 A HN 0.142 nan 8.150 nan 0.000 0.502 224 D N -0.013 120.397 120.400 0.017 0.000 2.144 224 D HA -0.029 4.613 4.640 0.002 0.000 0.199 224 D C 0.425 176.743 176.300 0.031 0.000 0.984 224 D CA 1.811 55.824 54.000 0.021 0.000 0.834 224 D CB 0.114 40.925 40.800 0.019 0.000 0.955 224 D HN 0.541 nan 8.370 nan 0.000 0.465 225 I N -0.159 120.432 120.570 0.035 0.000 2.775 225 I HA 0.228 4.399 4.170 0.002 0.000 0.295 225 I C -1.639 174.503 176.117 0.042 0.000 1.287 225 I CA -0.661 60.661 61.300 0.038 0.000 1.029 225 I CB 2.330 40.346 38.000 0.028 0.000 1.282 225 I HN -0.323 nan 8.210 nan 0.000 0.426 226 I N 6.331 126.926 120.570 0.042 0.000 2.339 226 I HA 0.354 4.525 4.170 0.002 0.000 0.290 226 I C -0.611 175.509 176.117 0.005 0.000 0.994 226 I CA -0.328 60.995 61.300 0.038 0.000 1.191 226 I CB 1.428 39.461 38.000 0.054 0.000 1.343 226 I HN 0.450 nan 8.210 nan 0.000 0.458 227 E N 7.218 127.423 120.200 0.007 0.000 2.129 227 E HA 0.480 4.831 4.350 0.002 0.000 0.268 227 E C -0.924 175.625 176.600 -0.085 0.000 0.900 227 E CA -0.526 55.836 56.400 -0.064 0.000 0.755 227 E CB 2.289 32.019 29.700 0.050 0.000 1.117 227 E HN 0.467 nan 8.360 nan 0.000 0.410 228 I N 3.229 123.685 120.570 -0.190 0.000 2.306 228 I HA 0.223 4.395 4.170 0.002 0.000 0.288 228 I C -0.796 175.168 176.117 -0.255 0.000 1.036 228 I CA -0.516 60.696 61.300 -0.146 0.000 1.221 228 I CB 0.472 38.425 38.000 -0.079 0.000 1.385 228 I HN 0.388 nan 8.210 nan 0.000 0.472 229 W N 5.813 126.905 121.300 -0.346 0.000 2.361 229 W HA 0.532 5.191 4.660 -0.002 0.000 0.309 229 W C 0.724 177.156 176.519 -0.146 0.000 1.122 229 W CA -0.123 57.042 57.345 -0.300 0.000 1.208 229 W CB 1.492 30.607 29.460 -0.574 0.000 1.246 229 W HN 0.341 nan 8.180 nan 0.000 0.490 230 T N 0.441 115.057 114.554 0.103 0.000 2.591 230 T HA 0.167 4.518 4.350 0.002 0.000 0.274 230 T C 0.326 175.108 174.700 0.137 0.000 0.945 230 T CA -0.391 61.774 62.100 0.110 0.000 1.087 230 T CB 1.022 69.932 68.868 0.070 0.000 1.416 230 T HN 0.432 nan 8.240 nan 0.000 0.514 231 D N 0.565 121.088 120.400 0.204 0.000 2.369 231 D HA 0.158 4.799 4.640 0.002 0.000 0.211 231 D C 0.692 177.151 176.300 0.266 0.000 1.077 231 D CA 0.068 54.284 54.000 0.360 0.000 0.842 231 D CB -0.420 40.675 40.800 0.492 0.000 0.947 231 D HN 0.439 nan 8.370 nan 0.000 0.509 232 V N -2.735 117.283 119.914 0.172 0.000 2.864 232 V HA 0.612 4.733 4.120 0.002 0.000 0.314 232 V C 0.091 176.273 176.094 0.148 0.000 1.073 232 V CA -1.023 61.377 62.300 0.167 0.000 0.956 232 V CB 1.805 33.713 31.823 0.142 0.000 1.023 232 V HN -0.057 nan 8.190 nan 0.000 0.435 233 S N 2.959 118.776 115.700 0.196 0.000 4.139 233 S HA 0.606 5.077 4.470 0.002 0.000 0.215 233 S C 0.813 175.416 174.600 0.005 0.000 1.390 233 S CA 0.355 58.606 58.200 0.084 0.000 0.885 233 S CB -0.820 62.429 63.200 0.082 0.000 1.560 233 S HN 2.042 nan 8.310 nan 0.000 0.449 234 G N 1.072 109.862 108.800 -0.016 0.000 2.642 234 G HA2 -0.205 3.756 3.960 0.002 0.000 0.231 234 G HA3 -0.205 3.756 3.960 0.002 0.000 0.231 234 G C -0.521 174.391 174.900 0.020 0.000 1.338 234 G CA -0.625 44.442 45.100 -0.056 0.000 0.883 234 G HN 0.653 nan 8.290 nan 0.000 0.570 235 V N 0.854 120.755 119.914 -0.022 0.000 2.465 235 V HA 0.520 4.642 4.120 0.002 0.000 0.279 235 V C 0.275 176.384 176.094 0.025 0.000 1.045 235 V CA -0.330 61.995 62.300 0.042 0.000 0.938 235 V CB 0.975 32.798 31.823 0.000 0.000 0.986 235 V HN 0.580 nan 8.190 nan 0.000 0.467 236 Y N 2.053 122.357 120.300 0.008 0.000 2.316 236 Y HA 0.191 4.743 4.550 0.003 0.000 0.324 236 Y C 2.049 177.979 175.900 0.050 0.000 1.267 236 Y CA 0.260 58.377 58.100 0.028 0.000 1.311 236 Y CB 1.524 39.999 38.460 0.025 0.000 1.267 236 Y HN 0.817 nan 8.280 nan 0.000 0.516 237 T N -2.824 111.851 114.554 0.203 0.000 2.915 237 T HA -0.028 4.323 4.350 0.002 0.000 0.269 237 T C 0.629 175.471 174.700 0.238 0.000 1.071 237 T CA 1.442 63.662 62.100 0.200 0.000 1.132 237 T CB -0.108 68.915 68.868 0.260 0.000 0.878 237 T HN 0.644 nan 8.240 nan 0.000 0.479 238 T N -0.242 114.450 114.554 0.230 0.000 2.658 238 T HA 0.320 4.671 4.350 0.002 0.000 0.305 238 T C -2.191 172.556 174.700 0.079 0.000 1.551 238 T CA -0.738 61.444 62.100 0.136 0.000 0.985 238 T CB 1.364 70.295 68.868 0.106 0.000 1.731 238 T HN 0.088 nan 8.240 nan 0.000 0.486 239 D N 1.561 121.974 120.400 0.021 0.000 2.434 239 D HA 0.267 4.908 4.640 0.002 0.000 0.252 239 D C -1.539 174.711 176.300 -0.084 0.000 1.185 239 D CA -1.524 52.458 54.000 -0.031 0.000 0.886 239 D CB 1.529 42.318 40.800 -0.019 0.000 1.148 239 D HN 0.155 nan 8.370 nan 0.000 0.483 240 P HA -0.094 nan 4.420 nan 0.000 0.221 240 P C 1.389 178.619 177.300 -0.116 0.000 1.150 240 P CA 1.256 64.253 63.100 -0.172 0.000 0.800 240 P CB 0.082 31.590 31.700 -0.320 0.000 0.787 241 R N 0.324 120.765 120.500 -0.099 0.000 2.105 241 R HA -0.108 4.234 4.340 0.002 0.000 0.239 241 R C 2.165 178.432 176.300 -0.055 0.000 1.135 241 R CA 1.825 57.885 56.100 -0.066 0.000 0.967 241 R CB -2.190 28.078 30.300 -0.052 0.000 0.861 241 R HN 0.256 nan 8.270 nan 0.000 0.442 242 L N -0.664 120.525 121.223 -0.058 0.000 2.249 242 L HA 0.201 4.542 4.340 0.002 0.000 0.207 242 L C -0.059 176.771 176.870 -0.067 0.000 1.090 242 L CA 0.365 55.175 54.840 -0.049 0.000 0.802 242 L CB 0.598 42.634 42.059 -0.039 0.000 0.947 242 L HN 0.121 nan 8.230 nan 0.000 0.453 243 V N 0.218 120.069 119.914 -0.106 0.000 2.419 243 V HA 0.226 4.347 4.120 0.002 0.000 0.287 243 V C -1.820 174.201 176.094 -0.122 0.000 1.017 243 V CA -0.899 61.309 62.300 -0.153 0.000 0.844 243 V CB 1.701 33.315 31.823 -0.349 0.000 1.011 243 V HN -0.082 nan 8.190 nan 0.000 0.429 244 P HA -0.059 nan 4.420 nan 0.000 0.221 244 P C 1.227 178.521 177.300 -0.010 0.000 1.150 244 P CA 1.048 64.124 63.100 -0.040 0.000 0.800 244 P CB 0.078 31.764 31.700 -0.023 0.000 0.787 245 T N -3.284 111.264 114.554 -0.010 0.000 3.330 245 T HA 0.525 4.877 4.350 0.002 0.000 0.249 245 T C 0.633 175.382 174.700 0.082 0.000 0.980 245 T CA -0.637 61.489 62.100 0.043 0.000 0.920 245 T CB -0.995 67.906 68.868 0.055 0.000 1.065 245 T HN 0.013 nan 8.240 nan 0.000 0.588 246 A N 1.074 123.938 122.820 0.073 0.000 2.450 246 A HA 0.699 5.021 4.320 0.002 0.000 0.255 246 A C 0.817 178.603 177.584 0.336 0.000 1.096 246 A CA -0.560 51.594 52.037 0.195 0.000 0.778 246 A CB -0.037 19.081 19.000 0.197 0.000 1.031 246 A HN 0.968 nan 8.150 nan 0.000 0.494 247 R N 0.943 121.558 120.500 0.192 0.000 2.720 247 R HA 0.813 5.155 4.340 0.002 0.000 0.272 247 R C 0.398 176.465 176.300 -0.389 0.000 0.991 247 R CA -0.027 56.043 56.100 -0.051 0.000 1.010 247 R CB 0.035 30.330 30.300 -0.007 0.000 1.141 247 R HN 1.812 nan 8.270 nan 0.000 0.494 248 R N 1.315 121.460 120.500 -0.591 0.000 2.389 248 R HA 0.541 4.883 4.340 0.002 0.000 0.295 248 R C 0.260 176.390 176.300 -0.283 0.000 1.075 248 R CA -0.209 55.516 56.100 -0.624 0.000 1.005 248 R CB -0.502 29.497 30.300 -0.502 0.000 0.987 248 R HN 0.687 nan 8.270 nan 0.000 0.452 249 I N 5.007 125.451 120.570 -0.209 0.000 2.436 249 I HA 0.138 4.309 4.170 0.002 0.000 0.289 249 I C -1.403 174.643 176.117 -0.119 0.000 1.083 249 I CA -1.671 59.557 61.300 -0.120 0.000 1.372 249 I CB 1.819 39.773 38.000 -0.078 0.000 1.408 249 I HN 0.570 nan 8.210 nan 0.000 0.516 250 P HA -0.031 nan 4.420 nan 0.000 0.216 250 P C -0.306 176.939 177.300 -0.092 0.000 1.153 250 P CA 1.231 64.275 63.100 -0.094 0.000 0.844 250 P CB 0.309 31.964 31.700 -0.076 0.000 0.787 251 K N -1.020 119.329 120.400 -0.086 0.000 2.469 251 K HA 0.605 4.927 4.320 0.002 0.000 0.254 251 K C -1.587 174.958 176.600 -0.092 0.000 0.939 251 K CA -0.793 55.438 56.287 -0.093 0.000 0.812 251 K CB 2.246 34.695 32.500 -0.084 0.000 1.301 251 K HN -0.219 nan 8.250 nan 0.000 0.433 252 L N 1.045 122.199 121.223 -0.115 0.000 2.466 252 L HA 0.432 4.774 4.340 0.002 0.000 0.258 252 L C -0.879 175.894 176.870 -0.162 0.000 0.973 252 L CA -0.209 54.566 54.840 -0.108 0.000 0.826 252 L CB 2.293 44.296 42.059 -0.093 0.000 1.372 252 L HN 0.808 nan 8.230 nan 0.000 0.409 253 S N 1.811 117.432 115.700 -0.132 0.000 2.672 253 S HA 0.379 4.850 4.470 0.002 0.000 0.276 253 S C 0.886 175.402 174.600 -0.140 0.000 1.207 253 S CA -0.274 57.821 58.200 -0.175 0.000 1.002 253 S CB 0.584 63.740 63.200 -0.074 0.000 0.998 253 S HN 0.506 nan 8.310 nan 0.000 0.542 254 Y N 0.686 120.985 120.300 -0.001 0.000 2.151 254 Y HA -0.122 4.427 4.550 -0.001 0.000 0.284 254 Y C 2.276 178.178 175.900 0.004 0.000 1.166 254 Y CA 1.179 59.281 58.100 0.003 0.000 1.163 254 Y CB -0.654 37.812 38.460 0.009 0.000 0.974 254 Y HN 0.516 nan 8.280 nan 0.000 0.511 255 I N 0.086 120.750 120.570 0.156 0.000 2.252 255 I HA -0.228 3.944 4.170 0.002 0.000 0.245 255 I C 2.140 178.290 176.117 0.056 0.000 1.102 255 I CA 1.409 62.762 61.300 0.089 0.000 1.385 255 I CB -1.259 36.779 38.000 0.064 0.000 1.064 255 I HN 0.334 nan 8.210 nan 0.000 0.414 256 E N 1.084 121.303 120.200 0.032 0.000 2.038 256 E HA -0.204 4.147 4.350 0.002 0.000 0.195 256 E C 2.370 178.983 176.600 0.022 0.000 1.000 256 E CA 1.578 57.987 56.400 0.015 0.000 0.803 256 E CB -0.185 29.509 29.700 -0.010 0.000 0.750 256 E HN 0.474 nan 8.360 nan 0.000 0.448 257 A N 0.856 123.687 122.820 0.018 0.000 1.892 257 A HA -0.283 4.039 4.320 0.002 0.000 0.218 257 A C 2.154 179.761 177.584 0.038 0.000 1.188 257 A CA 1.985 54.035 52.037 0.021 0.000 0.631 257 A CB -0.550 18.465 19.000 0.025 0.000 0.822 257 A HN 0.220 nan 8.150 nan 0.000 0.447 258 M N -0.531 119.105 119.600 0.061 0.000 2.108 258 M HA -0.132 4.350 4.480 0.002 0.000 0.261 258 M C 1.695 178.028 176.300 0.056 0.000 1.066 258 M CA 1.692 57.027 55.300 0.059 0.000 1.107 258 M CB -0.267 32.371 32.600 0.064 0.000 1.356 258 M HN 0.384 nan 8.290 nan 0.000 0.406 259 E N -0.489 119.743 120.200 0.053 0.000 2.347 259 E HA -0.058 4.294 4.350 0.002 0.000 0.196 259 E C 1.884 178.529 176.600 0.074 0.000 1.008 259 E CA 0.803 57.237 56.400 0.056 0.000 0.852 259 E CB -0.104 29.620 29.700 0.040 0.000 0.783 259 E HN 0.533 nan 8.360 nan 0.000 0.505 260 L N 0.006 121.273 121.223 0.073 0.000 2.477 260 L HA 0.153 4.494 4.340 0.002 0.000 0.220 260 L C 1.077 178.026 176.870 0.132 0.000 1.106 260 L CA -0.041 54.862 54.840 0.105 0.000 0.851 260 L CB 0.210 42.310 42.059 0.068 0.000 0.994 260 L HN -0.135 nan 8.230 nan 0.000 0.462 261 A N 0.535 123.394 122.820 0.064 0.000 3.056 261 A HA 0.190 4.511 4.320 0.002 0.000 0.274 261 A C -0.173 177.439 177.584 0.045 0.000 1.661 261 A CA -0.518 51.508 52.037 -0.019 0.000 1.363 261 A CB -1.323 17.658 19.000 -0.031 0.000 1.139 261 A HN 0.351 nan 8.150 nan 0.000 0.598 262 Y N -1.080 119.244 120.300 0.040 0.000 2.457 262 Y HA 0.436 4.988 4.550 0.003 0.000 0.341 262 Y C 0.016 175.991 175.900 0.125 0.000 1.240 262 Y CA -1.899 56.249 58.100 0.081 0.000 1.437 262 Y CB 0.112 38.605 38.460 0.055 0.000 1.328 262 Y HN 0.410 nan 8.280 nan 0.000 0.588 263 F N 3.497 123.533 119.950 0.144 0.000 2.557 263 F HA 0.356 4.884 4.527 0.002 0.000 0.384 263 F C 1.130 176.966 175.800 0.060 0.000 1.057 263 F CA 1.133 59.175 58.000 0.071 0.000 1.169 263 F CB -0.122 38.929 39.000 0.085 0.000 1.070 263 F HN 1.036 nan 8.300 nan 0.000 0.554 264 G N 3.846 112.262 108.800 -0.640 0.000 2.131 264 G HA2 -0.068 3.893 3.960 0.002 0.000 0.223 264 G HA3 -0.068 3.893 3.960 0.002 0.000 0.223 264 G C 0.114 174.760 174.900 -0.424 0.000 0.990 264 G CA -0.223 44.551 45.100 -0.543 0.000 0.671 264 G HN 1.220 nan 8.290 nan 0.000 0.521 265 A N -0.572 121.896 122.820 -0.585 0.000 2.280 265 A HA 0.806 5.128 4.320 0.002 0.000 0.268 265 A C 1.381 178.772 177.584 -0.320 0.000 1.111 265 A CA 1.191 52.771 52.037 -0.761 0.000 0.814 265 A CB 0.556 19.017 19.000 -0.898 0.000 1.093 265 A HN 0.507 nan 8.150 nan 0.000 0.498 266 K N -1.152 119.085 120.400 -0.272 0.000 2.078 266 K HA 0.114 4.436 4.320 0.002 0.000 0.203 266 K C 1.147 177.663 176.600 -0.139 0.000 1.043 266 K CA 2.076 58.285 56.287 -0.129 0.000 0.960 266 K CB -0.078 32.380 32.500 -0.071 0.000 0.761 266 K HN 0.406 nan 8.250 nan 0.000 0.448 267 V N -0.252 119.518 119.914 -0.240 0.000 3.137 267 V HA 0.278 4.399 4.120 0.002 0.000 0.236 267 V C 0.341 176.166 176.094 -0.449 0.000 1.260 267 V CA -0.161 62.002 62.300 -0.227 0.000 1.244 267 V CB 0.142 31.904 31.823 -0.102 0.000 1.016 267 V HN 0.009 nan 8.190 nan 0.000 0.477 268 L N 1.952 122.892 121.223 -0.472 0.000 2.326 268 L HA 0.527 4.869 4.340 0.002 0.000 0.278 268 L C -0.336 176.127 176.870 -0.679 0.000 1.092 268 L CA 0.106 54.700 54.840 -0.410 0.000 0.810 268 L CB 0.477 42.423 42.059 -0.189 0.000 1.153 268 L HN 0.304 nan 8.230 nan 0.000 0.439 269 H N 1.744 120.802 119.070 -0.020 0.000 2.894 269 H HA 0.233 4.790 4.556 0.002 0.000 0.367 269 H C -2.133 173.189 175.328 -0.010 0.000 1.144 269 H CA -1.916 54.115 56.048 -0.027 0.000 1.180 269 H CB 1.939 31.680 29.762 -0.035 0.000 1.758 269 H HN 0.274 nan 8.280 nan 0.000 0.541 270 P HA -0.047 nan 4.420 nan 0.000 0.217 270 P C 1.555 178.866 177.300 0.018 0.000 1.150 270 P CA 1.106 64.237 63.100 0.051 0.000 0.832 270 P CB 0.422 32.144 31.700 0.036 0.000 0.787 271 R N -0.894 119.587 120.500 -0.032 0.000 2.105 271 R HA -0.089 4.253 4.340 0.002 0.000 0.239 271 R C 2.004 178.316 176.300 0.021 0.000 1.135 271 R CA 1.922 57.931 56.100 -0.151 0.000 0.967 271 R CB -1.075 28.937 30.300 -0.481 0.000 0.861 271 R HN 0.246 nan 8.270 nan 0.000 0.442 272 T N 0.851 115.471 114.554 0.109 0.000 2.809 272 T HA 0.014 4.365 4.350 0.002 0.000 0.260 272 T C 1.874 176.656 174.700 0.136 0.000 1.039 272 T CA 0.870 63.087 62.100 0.194 0.000 1.141 272 T CB -0.035 68.963 68.868 0.217 0.000 0.869 272 T HN 0.127 nan 8.240 nan 0.000 0.437 273 I N 1.143 121.776 120.570 0.104 0.000 2.493 273 I HA -0.107 4.065 4.170 0.002 0.000 0.254 273 I C 2.604 178.743 176.117 0.036 0.000 1.160 273 I CA 0.959 62.321 61.300 0.102 0.000 1.445 273 I CB -0.281 37.788 38.000 0.115 0.000 1.086 273 I HN 0.181 nan 8.210 nan 0.000 0.433 274 E N 1.701 121.909 120.200 0.014 0.000 2.017 274 E HA -0.177 4.175 4.350 0.002 0.000 0.193 274 E C -0.476 176.076 176.600 -0.080 0.000 0.997 274 E CA 1.860 58.234 56.400 -0.043 0.000 0.804 274 E CB -1.234 28.443 29.700 -0.038 0.000 0.757 274 E HN 0.225 nan 8.360 nan 0.000 0.448 275 P HA -0.143 nan 4.420 nan 0.000 0.215 275 P C 1.015 178.351 177.300 0.060 0.000 1.153 275 P CA 2.273 65.318 63.100 -0.093 0.000 0.853 275 P CB -0.237 31.401 31.700 -0.103 0.000 0.788 276 A N -0.725 122.108 122.820 0.021 0.000 1.902 276 A HA -0.219 4.102 4.320 0.002 0.000 0.217 276 A C 2.307 179.722 177.584 -0.282 0.000 1.181 276 A CA 2.004 54.040 52.037 -0.002 0.000 0.623 276 A CB -1.560 17.500 19.000 0.099 0.000 0.818 276 A HN 0.136 nan 8.150 nan 0.000 0.443 277 M N -0.622 118.641 119.600 -0.562 0.000 2.159 277 M HA -0.193 4.288 4.480 0.002 0.000 0.263 277 M C 1.951 178.006 176.300 -0.409 0.000 1.063 277 M CA 1.971 56.693 55.300 -0.962 0.000 1.110 277 M CB -0.239 31.976 32.600 -0.642 0.000 1.374 277 M HN 0.547 nan 8.290 nan 0.000 0.411 278 E N -0.162 119.937 120.200 -0.167 0.000 2.072 278 E HA -0.181 4.171 4.350 0.002 0.000 0.191 278 E C 1.472 178.085 176.600 0.021 0.000 0.985 278 E CA 1.045 57.431 56.400 -0.024 0.000 0.801 278 E CB 0.051 29.797 29.700 0.075 0.000 0.750 278 E HN 0.507 nan 8.360 nan 0.000 0.452 279 K N -0.522 119.908 120.400 0.050 0.000 2.374 279 K HA 0.097 4.418 4.320 0.002 0.000 0.196 279 K C 0.473 177.071 176.600 -0.003 0.000 1.023 279 K CA 0.405 56.699 56.287 0.012 0.000 1.103 279 K CB 1.086 33.568 32.500 -0.029 0.000 0.848 279 K HN 0.197 nan 8.250 nan 0.000 0.528 280 G N 2.579 111.359 108.800 -0.032 0.000 2.295 280 G HA2 -0.253 3.708 3.960 0.002 0.000 0.287 280 G HA3 -0.253 3.708 3.960 0.002 0.000 0.287 280 G C -0.105 174.868 174.900 0.122 0.000 1.055 280 G CA -0.067 45.062 45.100 0.049 0.000 0.922 280 G HN 0.253 nan 8.290 nan 0.000 0.503 281 I N 1.962 122.601 120.570 0.116 0.000 2.325 281 I HA 0.289 4.460 4.170 0.002 0.000 0.291 281 I C -1.417 174.835 176.117 0.225 0.000 1.019 281 I CA -2.428 58.951 61.300 0.132 0.000 1.302 281 I CB 1.259 39.315 38.000 0.093 0.000 1.401 281 I HN -0.038 nan 8.210 nan 0.000 0.485 282 P HA 0.181 nan 4.420 nan 0.000 0.269 282 P C -0.622 176.729 177.300 0.084 0.000 1.209 282 P CA 0.121 63.286 63.100 0.109 0.000 0.776 282 P CB 0.905 32.622 31.700 0.028 0.000 0.876 283 I N 2.356 122.956 120.570 0.050 0.000 2.404 283 I HA 0.318 4.489 4.170 0.002 0.000 0.293 283 I C -0.036 176.047 176.117 -0.057 0.000 0.992 283 I CA -0.893 60.417 61.300 0.016 0.000 1.149 283 I CB 1.613 39.642 38.000 0.048 0.000 1.315 283 I HN 0.156 nan 8.210 nan 0.000 0.446 284 L N 7.906 129.074 121.223 -0.092 0.000 2.333 284 L HA 0.591 4.932 4.340 0.002 0.000 0.280 284 L C -0.872 175.854 176.870 -0.240 0.000 1.004 284 L CA -0.464 54.279 54.840 -0.161 0.000 0.820 284 L CB 1.770 43.726 42.059 -0.171 0.000 1.247 284 L HN 0.278 nan 8.230 nan 0.000 0.416 285 V N 5.495 125.265 119.914 -0.240 0.000 2.394 285 V HA 0.569 4.691 4.120 0.002 0.000 0.282 285 V C 0.008 175.876 176.094 -0.376 0.000 1.031 285 V CA -0.682 61.455 62.300 -0.272 0.000 0.881 285 V CB 1.252 32.980 31.823 -0.160 0.000 0.982 285 V HN 0.711 nan 8.190 nan 0.000 0.451 286 K N 2.758 122.814 120.400 -0.573 0.000 2.444 286 K HA 0.453 4.775 4.320 0.002 0.000 0.252 286 K C -0.910 175.461 176.600 -0.381 0.000 0.993 286 K CA -1.045 54.825 56.287 -0.696 0.000 0.847 286 K CB 2.282 33.829 32.500 -1.588 0.000 1.340 286 K HN 0.520 nan 8.250 nan 0.000 0.446 287 N N 1.422 120.021 118.700 -0.170 0.000 2.422 287 N HA 0.041 4.782 4.740 0.002 0.000 0.266 287 N C 0.640 176.305 175.510 0.258 0.000 1.007 287 N CA 0.075 53.170 53.050 0.076 0.000 0.941 287 N CB 1.466 40.026 38.487 0.121 0.000 1.115 287 N HN 0.655 nan 8.380 nan 0.000 0.492 288 T N 0.973 115.660 114.554 0.222 0.000 2.904 288 T HA -0.037 4.315 4.350 0.002 0.000 0.267 288 T C 1.398 176.085 174.700 -0.022 0.000 1.059 288 T CA 1.007 63.176 62.100 0.117 0.000 1.137 288 T CB -0.345 68.408 68.868 -0.192 0.000 0.879 288 T HN 0.377 nan 8.240 nan 0.000 0.467 289 F N 1.439 121.575 119.950 0.311 0.000 2.743 289 F HA 0.455 4.985 4.527 0.004 0.000 0.297 289 F C 1.245 177.174 175.800 0.215 0.000 1.131 289 F CA -0.371 57.782 58.000 0.254 0.000 1.426 289 F CB -0.023 39.075 39.000 0.163 0.000 1.116 289 F HN 0.208 nan 8.300 nan 0.000 0.583 290 E N 0.334 120.731 120.200 0.329 0.000 3.374 290 E HA 0.273 4.624 4.350 0.002 0.000 0.223 290 E C -2.240 174.491 176.600 0.217 0.000 1.210 290 E CA -1.791 54.751 56.400 0.237 0.000 0.987 290 E CB 0.591 30.401 29.700 0.184 0.000 1.322 290 E HN -0.094 nan 8.360 nan 0.000 0.404 291 P HA -0.023 nan 4.420 nan 0.000 0.242 291 P C 0.524 177.945 177.300 0.202 0.000 1.197 291 P CA 0.487 63.788 63.100 0.335 0.000 0.765 291 P CB 0.499 32.416 31.700 0.362 0.000 0.936 292 E N -0.600 119.683 120.200 0.139 0.000 2.216 292 E HA 0.021 4.373 4.350 0.002 0.000 0.192 292 E C 0.834 177.462 176.600 0.047 0.000 0.973 292 E CA 0.261 56.715 56.400 0.090 0.000 0.851 292 E CB -0.474 29.276 29.700 0.082 0.000 0.804 292 E HN 0.118 nan 8.360 nan 0.000 0.477 293 S N 1.105 116.828 115.700 0.039 0.000 2.571 293 S HA -0.118 4.353 4.470 0.002 0.000 0.298 293 S C 1.050 175.625 174.600 -0.041 0.000 1.280 293 S CA 0.224 58.423 58.200 -0.001 0.000 1.052 293 S CB 0.606 63.805 63.200 -0.001 0.000 0.799 293 S HN 0.101 nan 8.310 nan 0.000 0.501 294 E N 2.760 122.928 120.200 -0.054 0.000 2.285 294 E HA 0.168 4.520 4.350 0.002 0.000 0.194 294 E C 1.341 177.872 176.600 -0.115 0.000 0.997 294 E CA 0.360 56.716 56.400 -0.073 0.000 0.845 294 E CB -0.285 29.381 29.700 -0.058 0.000 0.782 294 E HN 0.978 nan 8.360 nan 0.000 0.491 295 G N 0.747 109.474 108.800 -0.122 0.000 2.645 295 G HA2 -0.269 3.692 3.960 0.002 0.000 0.246 295 G HA3 -0.269 3.692 3.960 0.002 0.000 0.246 295 G C -0.202 174.613 174.900 -0.141 0.000 1.322 295 G CA -0.131 44.879 45.100 -0.150 0.000 0.898 295 G HN 0.161 nan 8.290 nan 0.000 0.573 296 T N 0.884 115.351 114.554 -0.145 0.000 2.756 296 T HA 0.496 4.847 4.350 0.002 0.000 0.290 296 T C 0.034 174.658 174.700 -0.128 0.000 0.985 296 T CA -0.188 61.836 62.100 -0.126 0.000 0.955 296 T CB 1.444 70.246 68.868 -0.109 0.000 0.930 296 T HN 0.881 nan 8.240 nan 0.000 0.451 297 L N 5.640 126.790 121.223 -0.120 0.000 2.260 297 L HA 0.519 4.861 4.340 0.002 0.000 0.289 297 L C -0.626 176.157 176.870 -0.144 0.000 1.057 297 L CA -0.222 54.545 54.840 -0.122 0.000 0.811 297 L CB 0.051 42.046 42.059 -0.107 0.000 1.184 297 L HN 0.606 nan 8.230 nan 0.000 0.429 298 I N 5.903 126.380 120.570 -0.155 0.000 2.287 298 I HA 0.271 4.443 4.170 0.002 0.000 0.290 298 I C 0.497 176.361 176.117 -0.422 0.000 1.069 298 I CA 0.091 61.248 61.300 -0.238 0.000 1.237 298 I CB 0.724 38.639 38.000 -0.141 0.000 1.418 298 I HN 0.692 nan 8.210 nan 0.000 0.481 299 T N 2.832 117.071 114.554 -0.525 0.000 2.551 299 T HA 0.199 4.551 4.350 0.002 0.000 0.249 299 T C 1.022 175.331 174.700 -0.652 0.000 0.851 299 T CA -0.280 61.497 62.100 -0.539 0.000 1.149 299 T CB 1.304 70.047 68.868 -0.209 0.000 1.456 299 T HN 0.504 nan 8.240 nan 0.000 0.514 300 N N 1.486 120.047 118.700 -0.231 0.000 2.058 300 N HA -0.007 4.735 4.740 0.002 0.000 0.191 300 N C 0.302 175.774 175.510 -0.064 0.000 1.037 300 N CA 2.034 55.056 53.050 -0.047 0.000 0.848 300 N CB -0.172 38.337 38.487 0.036 0.000 1.021 300 N HN 0.786 nan 8.380 nan 0.000 0.422 306 D N 2.100 122.490 120.400 -0.017 0.000 2.340 306 D HA 0.843 5.484 4.640 0.002 0.000 0.240 306 D C -1.050 175.240 176.300 -0.017 0.000 1.001 306 D CA 0.299 54.290 54.000 -0.015 0.000 0.888 306 D CB 1.962 42.755 40.800 -0.012 0.000 1.310 306 D HN 0.958 nan 8.370 nan 0.000 0.474 307 S N 1.744 117.436 115.700 -0.014 0.000 3.002 307 S HA 0.056 4.528 4.470 0.002 0.000 0.258 307 S C 0.006 174.598 174.600 -0.013 0.000 0.646 307 S CA -0.744 57.448 58.200 -0.013 0.000 0.732 307 S CB -0.576 62.612 63.200 -0.020 0.000 0.923 307 S HN 0.239 nan 8.310 nan 0.000 0.605 308 I N 1.595 122.161 120.570 -0.006 0.000 2.490 308 I HA 0.194 4.366 4.170 0.002 0.000 0.234 308 I C 1.150 177.247 176.117 -0.033 0.000 1.066 308 I CA 0.693 61.983 61.300 -0.016 0.000 1.405 308 I CB -0.835 37.164 38.000 -0.003 0.000 1.191 308 I HN 0.650 nan 8.210 nan 0.000 0.433 309 V N 2.220 122.118 119.914 -0.026 0.000 2.407 309 V HA 0.200 4.322 4.120 0.002 0.000 0.278 309 V C 1.069 177.152 176.094 -0.019 0.000 1.037 309 V CA -0.322 61.952 62.300 -0.043 0.000 0.900 309 V CB 1.804 33.585 31.823 -0.069 0.000 0.983 309 V HN 0.295 nan 8.190 nan 0.000 0.459 310 K N 2.823 123.210 120.400 -0.021 0.000 2.190 310 K HA 0.511 4.833 4.320 0.002 0.000 0.202 310 K C 0.500 177.103 176.600 0.006 0.000 1.045 310 K CA 0.893 57.172 56.287 -0.013 0.000 0.976 310 K CB 0.654 33.144 32.500 -0.017 0.000 0.849 310 K HN 0.769 nan 8.250 nan 0.000 0.468 311 A N 0.764 123.594 122.820 0.017 0.000 2.556 311 A HA 0.661 4.982 4.320 0.002 0.000 0.294 311 A C -1.486 176.131 177.584 0.055 0.000 1.091 311 A CA -0.708 51.361 52.037 0.053 0.000 0.704 311 A CB 1.207 20.240 19.000 0.055 0.000 1.300 311 A HN 0.117 nan 8.150 nan 0.000 0.406 312 I N 1.909 122.532 120.570 0.089 0.000 2.410 312 I HA 0.382 4.554 4.170 0.002 0.000 0.286 312 I C 0.506 176.645 176.117 0.036 0.000 1.009 312 I CA -0.287 61.049 61.300 0.060 0.000 1.111 312 I CB 2.085 40.145 38.000 0.099 0.000 1.262 312 I HN 0.708 nan 8.210 nan 0.000 0.443 313 S N 3.750 119.442 115.700 -0.014 0.000 2.687 313 S HA 0.872 5.344 4.470 0.002 0.000 0.283 313 S C -0.137 174.353 174.600 -0.183 0.000 1.170 313 S CA -0.461 57.703 58.200 -0.060 0.000 1.008 313 S CB 1.873 65.053 63.200 -0.035 0.000 1.026 313 S HN 0.661 nan 8.310 nan 0.000 0.541 314 T N -1.587 112.791 114.554 -0.293 0.000 2.894 314 T HA 0.685 5.037 4.350 0.002 0.000 0.309 314 T C -0.907 173.529 174.700 -0.440 0.000 1.208 314 T CA -0.778 61.144 62.100 -0.295 0.000 1.016 314 T CB 0.724 69.499 68.868 -0.156 0.000 1.192 314 T HN 0.637 nan 8.240 nan 0.000 0.491 315 I N 1.832 122.210 120.570 -0.320 0.000 2.542 315 I HA 0.331 4.502 4.170 0.002 0.000 0.278 315 I C -0.589 175.461 176.117 -0.111 0.000 1.069 315 I CA -0.941 60.209 61.300 -0.250 0.000 1.100 315 I CB 1.610 39.463 38.000 -0.244 0.000 1.204 315 I HN 0.461 nan 8.210 nan 0.000 0.470 316 K N 4.539 124.901 120.400 -0.065 0.000 2.258 316 K HA 0.256 4.578 4.320 0.002 0.000 0.264 316 K C 0.334 176.929 176.600 -0.008 0.000 1.007 316 K CA -0.285 55.983 56.287 -0.031 0.000 0.941 316 K CB 0.164 32.655 32.500 -0.016 0.000 0.966 316 K HN 0.420 nan 8.250 nan 0.000 0.480 317 N N 0.062 118.760 118.700 -0.003 0.000 2.650 317 N HA -0.164 4.577 4.740 0.002 0.000 0.272 317 N C -0.590 174.931 175.510 0.018 0.000 1.058 317 N CA 0.999 54.055 53.050 0.010 0.000 0.765 317 N CB -1.289 37.206 38.487 0.014 0.000 0.902 317 N HN 0.422 nan 8.380 nan 0.000 0.551 318 V N -2.647 117.276 119.914 0.015 0.000 3.229 318 V HA 1.018 5.139 4.120 0.002 0.000 0.310 318 V C 0.382 176.491 176.094 0.025 0.000 1.206 318 V CA -0.630 61.686 62.300 0.027 0.000 1.051 318 V CB 2.099 33.939 31.823 0.028 0.000 1.183 318 V HN 0.436 nan 8.190 nan 0.000 0.466 319 A N 0.512 123.350 122.820 0.030 0.000 2.454 319 A HA 0.879 5.200 4.320 0.002 0.000 0.302 319 A C -1.333 176.266 177.584 0.025 0.000 1.079 319 A CA -0.619 51.434 52.037 0.027 0.000 0.731 319 A CB 1.671 20.688 19.000 0.029 0.000 1.299 319 A HN 1.362 nan 8.150 nan 0.000 0.413 320 L N 2.226 123.463 121.223 0.022 0.000 2.319 320 L HA 0.699 5.040 4.340 0.002 0.000 0.281 320 L C -1.277 175.600 176.870 0.012 0.000 1.005 320 L CA -0.146 54.704 54.840 0.017 0.000 0.828 320 L CB 0.847 42.917 42.059 0.018 0.000 1.227 320 L HN 0.566 nan 8.230 nan 0.000 0.415 321 I N 5.206 125.776 120.570 -0.000 0.000 2.382 321 I HA 0.365 4.537 4.170 0.002 0.000 0.286 321 I C -0.349 175.736 176.117 -0.052 0.000 1.002 321 I CA -0.430 60.863 61.300 -0.011 0.000 1.135 321 I CB 1.397 39.391 38.000 -0.010 0.000 1.288 321 I HN 0.596 nan 8.210 nan 0.000 0.448 322 N N 7.686 126.347 118.700 -0.066 0.000 2.408 322 N HA 0.499 5.241 4.740 0.002 0.000 0.280 322 N C -1.109 174.263 175.510 -0.230 0.000 1.002 322 N CA -0.477 52.449 53.050 -0.208 0.000 0.907 322 N CB 1.619 39.938 38.487 -0.280 0.000 1.161 322 N HN 0.490 nan 8.380 nan 0.000 0.488 323 I N 4.422 124.809 120.570 -0.305 0.000 2.359 323 I HA 0.269 4.440 4.170 0.002 0.000 0.284 323 I C -0.533 175.410 176.117 -0.291 0.000 1.018 323 I CA -0.645 60.527 61.300 -0.213 0.000 1.173 323 I CB 0.393 38.280 38.000 -0.188 0.000 1.326 323 I HN 0.311 nan 8.210 nan 0.000 0.462 324 F N 4.075 123.972 119.950 -0.088 0.000 2.427 324 F HA 0.547 5.076 4.527 0.003 0.000 0.352 324 F C 1.167 176.903 175.800 -0.106 0.000 1.100 324 F CA -0.239 57.713 58.000 -0.080 0.000 1.191 324 F CB 1.107 40.071 39.000 -0.060 0.000 1.128 324 F HN 0.404 nan 8.300 nan 0.000 0.533 325 G N 0.943 109.772 108.800 0.049 0.000 2.473 325 G HA2 0.621 4.582 3.960 0.002 0.000 0.321 325 G HA3 0.621 4.582 3.960 0.002 0.000 0.321 325 G C -1.438 173.455 174.900 -0.012 0.000 1.200 325 G CA -1.078 44.002 45.100 -0.034 0.000 0.963 325 G HN 0.845 nan 8.290 nan 0.000 0.483 326 A N 0.521 123.318 122.820 -0.039 0.000 2.506 326 A HA 0.617 4.938 4.320 0.002 0.000 0.320 326 A C 1.417 178.988 177.584 -0.021 0.000 1.424 326 A CA 0.825 52.849 52.037 -0.022 0.000 1.044 326 A CB -0.623 18.363 19.000 -0.024 0.000 1.140 326 A HN 2.491 nan 8.150 nan 0.000 0.538 327 G N 2.258 111.052 108.800 -0.011 0.000 4.655 327 G HA2 -0.383 3.578 3.960 0.002 0.000 0.220 327 G HA3 -0.383 3.578 3.960 0.002 0.000 0.220 327 G C 0.943 175.834 174.900 -0.014 0.000 1.403 327 G CA 0.455 45.550 45.100 -0.008 0.000 0.931 327 G HN 1.425 nan 8.290 nan 0.000 0.654 328 M N 0.126 119.711 119.600 -0.026 0.000 2.703 328 M HA -0.247 4.234 4.480 0.002 0.000 0.186 328 M C 1.130 177.422 176.300 -0.013 0.000 0.582 328 M CA 1.164 56.444 55.300 -0.034 0.000 0.578 328 M CB -1.779 30.787 32.600 -0.056 0.000 2.115 328 M HN 1.326 nan 8.290 nan 0.000 0.611 329 V N -2.862 117.050 119.914 -0.003 0.000 3.743 329 V HA 0.670 4.791 4.120 0.002 0.000 0.274 329 V C 1.465 177.567 176.094 0.013 0.000 1.001 329 V CA 0.292 62.595 62.300 0.005 0.000 0.890 329 V CB 0.396 32.221 31.823 0.005 0.000 1.225 329 V HN 0.347 nan 8.190 nan 0.000 0.411 330 G N -1.719 107.089 108.800 0.014 0.000 3.181 330 G HA2 0.170 4.132 3.960 0.002 0.000 0.219 330 G HA3 0.170 4.132 3.960 0.002 0.000 0.219 330 G C 0.828 175.739 174.900 0.018 0.000 1.182 330 G CA 0.818 45.928 45.100 0.018 0.000 0.791 330 G HN 0.739 nan 8.290 nan 0.000 0.537 331 V N -0.760 119.165 119.914 0.017 0.000 3.523 331 V HA 0.410 4.532 4.120 0.002 0.000 0.255 331 V C 0.707 176.815 176.094 0.022 0.000 1.226 331 V CA 0.746 63.057 62.300 0.017 0.000 1.092 331 V CB 0.922 32.753 31.823 0.014 0.000 0.817 331 V HN 0.183 nan 8.190 nan 0.000 0.458 332 S N 0.581 116.296 115.700 0.025 0.000 2.669 332 S HA 0.571 5.043 4.470 0.002 0.000 0.315 332 S C 0.546 175.172 174.600 0.044 0.000 1.106 332 S CA -0.004 58.216 58.200 0.034 0.000 1.107 332 S CB 0.818 64.035 63.200 0.029 0.000 0.990 332 S HN 0.588 nan 8.310 nan 0.000 0.471 333 G N 3.338 112.171 108.800 0.055 0.000 2.991 333 G HA2 0.075 4.037 3.960 0.002 0.000 0.262 333 G HA3 0.075 4.037 3.960 0.002 0.000 0.262 333 G C 1.011 175.969 174.900 0.097 0.000 0.765 333 G CA 0.309 45.450 45.100 0.067 0.000 2.051 333 G HN 0.709 nan 8.290 nan 0.000 0.602 334 T N 0.841 115.446 114.554 0.085 0.000 2.812 334 T HA -0.005 4.346 4.350 0.002 0.000 0.264 334 T C 2.708 177.467 174.700 0.097 0.000 1.042 334 T CA 1.869 64.028 62.100 0.099 0.000 1.140 334 T CB -0.098 68.762 68.868 -0.014 0.000 0.870 334 T HN 0.422 nan 8.240 nan 0.000 0.445 335 A N 1.131 123.998 122.820 0.077 0.000 1.902 335 A HA 0.260 4.582 4.320 0.002 0.000 0.217 335 A C 2.743 180.458 177.584 0.217 0.000 1.181 335 A CA 1.961 54.067 52.037 0.114 0.000 0.623 335 A CB -1.331 17.785 19.000 0.192 0.000 0.818 335 A HN 0.672 nan 8.150 nan 0.000 0.443 336 A N -0.072 122.860 122.820 0.186 0.000 1.908 336 A HA -0.198 4.123 4.320 0.002 0.000 0.218 336 A C 2.240 179.912 177.584 0.147 0.000 1.181 336 A CA 1.686 53.828 52.037 0.176 0.000 0.627 336 A CB -0.442 18.623 19.000 0.108 0.000 0.818 336 A HN 0.564 nan 8.150 nan 0.000 0.445 337 R N -0.693 119.884 120.500 0.128 0.000 2.193 337 R HA 0.074 4.416 4.340 0.002 0.000 0.213 337 R C 1.810 178.157 176.300 0.079 0.000 1.055 337 R CA 0.800 56.946 56.100 0.077 0.000 0.995 337 R CB -0.210 30.141 30.300 0.085 0.000 0.893 337 R HN 0.459 nan 8.270 nan 0.000 0.459 338 I N 0.204 120.839 120.570 0.109 0.000 2.133 338 I HA -0.223 3.949 4.170 0.002 0.000 0.238 338 I C 1.865 177.885 176.117 -0.161 0.000 1.074 338 I CA 1.699 62.966 61.300 -0.056 0.000 1.342 338 I CB -0.900 36.874 38.000 -0.376 0.000 1.053 338 I HN 0.039 nan 8.210 nan 0.000 0.404 339 F N 1.257 121.238 119.950 0.052 0.000 2.365 339 F HA -0.108 4.420 4.527 0.003 0.000 0.300 339 F C 2.526 178.327 175.800 0.001 0.000 1.090 339 F CA 1.011 59.021 58.000 0.017 0.000 1.408 339 F CB -0.713 38.291 39.000 0.006 0.000 1.060 339 F HN 0.069 nan 8.300 nan 0.000 0.534 340 K N 0.476 120.959 120.400 0.137 0.000 2.062 340 K HA -0.064 4.258 4.320 0.002 0.000 0.205 340 K C 2.334 178.940 176.600 0.010 0.000 1.051 340 K CA 0.980 57.302 56.287 0.058 0.000 0.941 340 K CB -0.244 32.271 32.500 0.025 0.000 0.719 340 K HN 0.195 nan 8.250 nan 0.000 0.440 341 A N 0.787 123.592 122.820 -0.024 0.000 1.972 341 A HA -0.115 4.206 4.320 0.002 0.000 0.219 341 A C 1.902 179.478 177.584 -0.015 0.000 1.169 341 A CA 1.282 53.288 52.037 -0.052 0.000 0.635 341 A CB -0.333 18.610 19.000 -0.095 0.000 0.810 341 A HN 0.263 nan 8.150 nan 0.000 0.446 342 L N -0.989 120.241 121.223 0.011 0.000 2.446 342 L HA 0.167 4.509 4.340 0.002 0.000 0.219 342 L C 2.565 179.456 176.870 0.035 0.000 1.116 342 L CA 0.771 55.626 54.840 0.026 0.000 0.844 342 L CB -0.424 41.657 42.059 0.038 0.000 0.970 342 L HN 0.369 nan 8.230 nan 0.000 0.457 343 G N -0.004 108.823 108.800 0.046 0.000 2.484 343 G HA2 -0.141 3.821 3.960 0.002 0.000 0.215 343 G HA3 -0.141 3.821 3.960 0.002 0.000 0.215 343 G C 0.462 175.368 174.900 0.011 0.000 1.219 343 G CA -0.024 45.095 45.100 0.031 0.000 0.791 343 G HN 0.379 nan 8.290 nan 0.000 0.550 344 E N 0.474 120.678 120.200 0.006 0.000 2.413 344 E HA 0.262 4.614 4.350 0.002 0.000 0.263 344 E C 0.399 177.000 176.600 0.000 0.000 1.015 344 E CA 0.299 56.699 56.400 -0.001 0.000 0.916 344 E CB 0.487 30.181 29.700 -0.010 0.000 0.947 344 E HN 0.365 nan 8.360 nan 0.000 0.440 345 E N 1.254 121.455 120.200 0.002 0.000 4.129 345 E HA -0.224 4.127 4.350 0.002 0.000 0.354 345 E C -0.596 176.011 176.600 0.011 0.000 0.673 345 E CA 0.874 57.278 56.400 0.007 0.000 1.347 345 E CB -0.887 28.815 29.700 0.005 0.000 1.722 345 E HN 0.798 nan 8.360 nan 0.000 0.410 346 E N -1.013 119.191 120.200 0.008 0.000 2.269 346 E HA -0.223 4.128 4.350 0.002 0.000 0.223 346 E C -0.467 176.134 176.600 0.002 0.000 1.244 346 E CA 1.160 57.563 56.400 0.005 0.000 0.713 346 E CB -1.699 28.009 29.700 0.015 0.000 1.178 346 E HN 0.128 nan 8.360 nan 0.000 0.370 347 V N 2.101 122.016 119.914 0.001 0.000 2.350 347 V HA 0.142 4.264 4.120 0.002 0.000 0.276 347 V C 0.841 176.920 176.094 -0.025 0.000 1.028 347 V CA -0.612 61.690 62.300 0.003 0.000 0.860 347 V CB 1.481 33.316 31.823 0.019 0.000 0.990 347 V HN 0.275 nan 8.190 nan 0.000 0.453 348 N N 4.725 123.382 118.700 -0.071 0.000 2.458 348 N HA 0.275 5.016 4.740 0.002 0.000 0.270 348 N C -0.598 174.866 175.510 -0.077 0.000 1.102 348 N CA -0.352 52.591 53.050 -0.178 0.000 0.967 348 N CB 1.913 40.123 38.487 -0.462 0.000 1.078 348 N HN 0.539 nan 8.380 nan 0.000 0.471 349 V N 2.902 122.787 119.914 -0.048 0.000 2.370 349 V HA 0.366 4.487 4.120 0.002 0.000 0.283 349 V C 1.153 177.256 176.094 0.016 0.000 1.023 349 V CA -0.640 61.678 62.300 0.030 0.000 0.857 349 V CB 0.813 32.715 31.823 0.132 0.000 0.985 349 V HN 0.614 nan 8.190 nan 0.000 0.443 350 I N 3.710 124.306 120.570 0.044 0.000 2.429 350 I HA 0.170 4.342 4.170 0.002 0.000 0.247 350 I C 0.405 176.551 176.117 0.048 0.000 1.099 350 I CA 1.208 62.544 61.300 0.060 0.000 1.422 350 I CB 0.195 38.246 38.000 0.084 0.000 1.112 350 I HN 0.438 nan 8.210 nan 0.000 0.430 351 L N 0.821 122.074 121.223 0.049 0.000 2.370 351 L HA 0.527 4.868 4.340 0.002 0.000 0.266 351 L C -0.856 176.053 176.870 0.064 0.000 1.002 351 L CA -0.409 54.459 54.840 0.046 0.000 0.818 351 L CB 2.282 44.362 42.059 0.036 0.000 1.325 351 L HN -0.119 nan 8.230 nan 0.000 0.418 352 I N 1.580 122.186 120.570 0.060 0.000 2.533 352 I HA 0.594 4.766 4.170 0.002 0.000 0.290 352 I C -0.584 175.566 176.117 0.055 0.000 1.056 352 I CA -0.481 60.871 61.300 0.086 0.000 1.057 352 I CB 1.857 39.918 38.000 0.101 0.000 1.240 352 I HN 0.637 nan 8.210 nan 0.000 0.423 353 S N 5.375 121.101 115.700 0.044 0.000 2.575 353 S HA 0.596 5.068 4.470 0.002 0.000 0.278 353 S C -1.073 173.531 174.600 0.008 0.000 1.139 353 S CA -0.768 57.446 58.200 0.024 0.000 0.954 353 S CB 2.752 65.959 63.200 0.012 0.000 1.054 353 S HN 0.676 nan 8.310 nan 0.000 0.483 354 Q N 2.437 122.243 119.800 0.010 0.000 2.310 354 Q HA 0.559 4.900 4.340 0.002 0.000 0.270 354 Q C 0.181 176.175 176.000 -0.010 0.000 1.025 354 Q CA -0.685 55.114 55.803 -0.007 0.000 0.772 354 Q CB 1.501 30.245 28.738 0.010 0.000 1.253 354 Q HN 1.006 nan 8.270 nan 0.000 0.450 355 G N 1.062 109.848 108.800 -0.024 0.000 2.651 355 G HA2 0.102 4.063 3.960 0.002 0.000 0.260 355 G HA3 0.102 4.063 3.960 0.002 0.000 0.260 355 G C 0.878 175.771 174.900 -0.012 0.000 1.216 355 G CA 0.105 45.194 45.100 -0.018 0.000 0.913 355 G HN 0.785 nan 8.290 nan 0.000 0.535 356 S N -1.154 114.541 115.700 -0.008 0.000 2.474 356 S HA -0.154 4.318 4.470 0.002 0.000 0.235 356 S C 2.225 176.823 174.600 -0.003 0.000 0.997 356 S CA 1.378 59.576 58.200 -0.004 0.000 0.949 356 S CB -0.333 62.866 63.200 -0.002 0.000 0.766 356 S HN 0.871 nan 8.310 nan 0.000 0.517 357 S N 1.217 116.914 115.700 -0.005 0.000 2.489 357 S HA 0.053 4.524 4.470 0.002 0.000 0.228 357 S C 0.710 175.307 174.600 -0.004 0.000 0.995 357 S CA 0.619 58.818 58.200 -0.002 0.000 0.934 357 S CB -0.710 62.491 63.200 0.003 0.000 0.771 357 S HN 0.623 nan 8.310 nan 0.000 0.522 358 E N -0.054 120.139 120.200 -0.011 0.000 3.170 358 E HA -0.198 4.153 4.350 0.002 0.000 0.284 358 E C 0.647 177.233 176.600 -0.022 0.000 0.967 358 E CA 1.081 57.473 56.400 -0.013 0.000 0.919 358 E CB -2.277 27.420 29.700 -0.004 0.000 1.469 358 E HN 0.929 nan 8.360 nan 0.000 0.444 359 T N -1.915 112.624 114.554 -0.024 0.000 3.057 359 T HA 0.051 4.403 4.350 0.002 0.000 0.254 359 T C 0.447 175.112 174.700 -0.057 0.000 1.094 359 T CA 0.627 62.716 62.100 -0.018 0.000 1.088 359 T CB -0.143 68.737 68.868 0.020 0.000 0.934 359 T HN 0.345 nan 8.240 nan 0.000 0.497 360 N N 0.269 118.900 118.700 -0.114 0.000 2.329 360 N HA 0.535 5.276 4.740 0.002 0.000 0.282 360 N C -1.633 173.763 175.510 -0.189 0.000 1.198 360 N CA -1.164 51.745 53.050 -0.235 0.000 0.790 360 N CB 1.308 39.513 38.487 -0.470 0.000 1.579 360 N HN 0.165 nan 8.380 nan 0.000 0.475 361 I N 0.677 121.121 120.570 -0.210 0.000 2.465 361 I HA 0.393 4.564 4.170 0.002 0.000 0.291 361 I C -0.558 175.463 176.117 -0.161 0.000 1.014 361 I CA -0.952 60.266 61.300 -0.137 0.000 1.093 361 I CB 2.021 39.961 38.000 -0.100 0.000 1.267 361 I HN 0.473 nan 8.210 nan 0.000 0.431 362 S N 6.922 122.559 115.700 -0.105 0.000 2.442 362 S HA 0.767 5.238 4.470 0.002 0.000 0.297 362 S C -0.536 174.052 174.600 -0.020 0.000 1.131 362 S CA -0.625 57.523 58.200 -0.086 0.000 1.092 362 S CB 1.101 64.256 63.200 -0.075 0.000 0.998 362 S HN 0.381 nan 8.310 nan 0.000 0.478 363 L N 1.778 122.993 121.223 -0.014 0.000 2.388 363 L HA 0.880 5.222 4.340 0.002 0.000 0.264 363 L C -0.367 176.518 176.870 0.024 0.000 0.998 363 L CA -1.234 53.624 54.840 0.031 0.000 0.817 363 L CB 1.102 43.199 42.059 0.063 0.000 1.338 363 L HN 0.389 nan 8.230 nan 0.000 0.414 364 V N 1.202 121.139 119.914 0.037 0.000 2.513 364 V HA 0.961 5.083 4.120 0.002 0.000 0.299 364 V C -0.186 175.935 176.094 0.046 0.000 1.035 364 V CA -0.290 62.030 62.300 0.034 0.000 0.889 364 V CB 1.674 33.513 31.823 0.027 0.000 0.988 364 V HN 1.007 nan 8.190 nan 0.000 0.440 365 V N 2.618 122.559 119.914 0.044 0.000 3.181 365 V HA 0.843 4.965 4.120 0.002 0.000 0.314 365 V C 0.318 176.450 176.094 0.064 0.000 1.173 365 V CA -0.117 62.216 62.300 0.055 0.000 1.052 365 V CB 1.511 33.361 31.823 0.045 0.000 1.123 365 V HN 1.487 nan 8.190 nan 0.000 0.454 366 S N -0.087 115.663 115.700 0.083 0.000 2.576 366 S HA 0.203 4.675 4.470 0.002 0.000 0.276 366 S C 0.766 175.403 174.600 0.062 0.000 1.339 366 S CA 0.377 58.629 58.200 0.087 0.000 1.039 366 S CB 0.714 63.987 63.200 0.121 0.000 0.902 366 S HN 1.119 nan 8.310 nan 0.000 0.516 367 E N 0.864 121.095 120.200 0.052 0.000 2.418 367 E HA -0.170 4.181 4.350 0.002 0.000 0.197 367 E C 1.375 177.998 176.600 0.039 0.000 1.026 367 E CA 0.996 57.420 56.400 0.040 0.000 0.862 367 E CB -0.321 29.399 29.700 0.033 0.000 0.799 367 E HN 0.970 nan 8.360 nan 0.000 0.518 368 E N 0.801 121.028 120.200 0.045 0.000 2.371 368 E HA -0.110 4.242 4.350 0.002 0.000 0.194 368 E C 0.763 177.388 176.600 0.042 0.000 1.012 368 E CA 0.649 57.074 56.400 0.042 0.000 0.860 368 E CB 0.103 29.829 29.700 0.044 0.000 0.811 368 E HN 0.114 nan 8.360 nan 0.000 0.502 369 D N 0.738 121.166 120.400 0.047 0.000 2.350 369 D HA 0.019 4.661 4.640 0.002 0.000 0.213 369 D C 1.880 178.200 176.300 0.035 0.000 1.031 369 D CA 0.120 54.146 54.000 0.043 0.000 0.861 369 D CB 0.531 41.361 40.800 0.050 0.000 0.926 369 D HN 0.053 nan 8.370 nan 0.000 0.520 370 V N 1.526 121.460 119.914 0.033 0.000 2.231 370 V HA -0.308 3.814 4.120 0.002 0.000 0.250 370 V C 1.826 177.935 176.094 0.026 0.000 1.058 370 V CA 2.039 64.357 62.300 0.029 0.000 1.022 370 V CB -0.492 31.347 31.823 0.028 0.000 0.640 370 V HN 0.104 nan 8.190 nan 0.000 0.445 371 D N -0.151 120.264 120.400 0.025 0.000 2.123 371 D HA -0.155 4.486 4.640 0.002 0.000 0.196 371 D C 2.222 178.535 176.300 0.022 0.000 0.992 371 D CA 1.312 55.326 54.000 0.022 0.000 0.833 371 D CB -0.331 40.481 40.800 0.021 0.000 0.954 371 D HN 0.499 nan 8.370 nan 0.000 0.455 372 K N 0.599 121.012 120.400 0.023 0.000 2.063 372 K HA -0.066 4.255 4.320 0.002 0.000 0.208 372 K C 2.167 178.778 176.600 0.019 0.000 1.048 372 K CA 1.271 57.570 56.287 0.021 0.000 0.928 372 K CB -0.150 32.364 32.500 0.023 0.000 0.713 372 K HN 0.072 nan 8.250 nan 0.000 0.442 373 A N 1.609 124.442 122.820 0.021 0.000 1.873 373 A HA -0.109 4.213 4.320 0.002 0.000 0.215 373 A C 2.182 179.781 177.584 0.024 0.000 1.186 373 A CA 1.197 53.246 52.037 0.020 0.000 0.616 373 A CB -0.647 18.364 19.000 0.019 0.000 0.823 373 A HN 0.146 nan 8.150 nan 0.000 0.442 374 L N -0.823 120.415 121.223 0.026 0.000 2.083 374 L HA -0.162 4.180 4.340 0.002 0.000 0.209 374 L C 2.664 179.554 176.870 0.033 0.000 1.083 374 L CA 1.363 56.222 54.840 0.032 0.000 0.752 374 L CB -0.423 41.653 42.059 0.029 0.000 0.899 374 L HN 0.293 nan 8.230 nan 0.000 0.433 375 K N 0.364 120.778 120.400 0.024 0.000 2.057 375 K HA -0.122 4.199 4.320 0.002 0.000 0.206 375 K C 2.141 178.749 176.600 0.013 0.000 1.050 375 K CA 1.467 57.765 56.287 0.018 0.000 0.935 375 K CB -0.111 32.397 32.500 0.013 0.000 0.715 375 K HN 0.273 nan 8.250 nan 0.000 0.439 376 A N 1.165 123.992 122.820 0.010 0.000 1.898 376 A HA -0.111 4.210 4.320 0.002 0.000 0.216 376 A C 2.283 179.864 177.584 -0.006 0.000 1.181 376 A CA 1.113 53.148 52.037 -0.005 0.000 0.620 376 A CB -0.483 18.516 19.000 -0.002 0.000 0.819 376 A HN 0.226 nan 8.150 nan 0.000 0.442 377 L N -0.717 120.531 121.223 0.042 0.000 2.027 377 L HA -0.155 4.186 4.340 0.002 0.000 0.206 377 L C 2.502 179.463 176.870 0.151 0.000 1.074 377 L CA 1.556 56.475 54.840 0.132 0.000 0.745 377 L CB -0.408 41.743 42.059 0.154 0.000 0.898 377 L HN 0.284 nan 8.230 nan 0.000 0.433 378 K N -0.358 120.098 120.400 0.094 0.000 2.280 378 K HA -0.195 4.127 4.320 0.002 0.000 0.202 378 K C 2.243 178.860 176.600 0.029 0.000 1.047 378 K CA 0.914 57.248 56.287 0.079 0.000 0.942 378 K CB -0.104 32.427 32.500 0.052 0.000 0.739 378 K HN 0.219 nan 8.250 nan 0.000 0.457 379 R N 1.112 121.603 120.500 -0.016 0.000 2.062 379 R HA -0.152 4.189 4.340 0.002 0.000 0.229 379 R C 2.048 178.268 176.300 -0.134 0.000 1.128 379 R CA 1.561 57.627 56.100 -0.057 0.000 0.960 379 R CB 0.049 30.314 30.300 -0.057 0.000 0.855 379 R HN 0.026 nan 8.270 nan 0.000 0.432 380 E N -0.603 119.438 120.200 -0.264 0.000 2.152 380 E HA -0.114 4.237 4.350 0.002 0.000 0.192 380 E C 1.039 177.224 176.600 -0.691 0.000 0.983 380 E CA 1.552 57.606 56.400 -0.576 0.000 0.818 380 E CB 0.060 29.214 29.700 -0.910 0.000 0.758 380 E HN 0.355 nan 8.360 nan 0.000 0.467 381 F N -1.343 118.599 119.950 -0.013 0.000 2.537 381 F HA 0.423 4.951 4.527 0.002 0.000 0.275 381 F C 1.153 176.950 175.800 -0.006 0.000 0.947 381 F CA 0.230 58.224 58.000 -0.010 0.000 1.238 381 F CB -0.092 38.900 39.000 -0.013 0.000 1.071 381 F HN -0.007 nan 8.300 nan 0.000 0.749 382 G N 2.381 111.294 108.800 0.188 0.000 2.788 382 G HA2 -0.201 3.761 3.960 0.002 0.000 0.249 382 G HA3 -0.201 3.761 3.960 0.002 0.000 0.249 382 G C -0.798 174.157 174.900 0.093 0.000 1.008 382 G CA 0.009 45.170 45.100 0.102 0.000 1.220 382 G HN 0.432 nan 8.290 nan 0.000 0.506 391 N N 2.205 120.904 118.700 -0.002 0.000 3.083 391 N HA 0.370 5.112 4.740 0.002 0.000 0.260 391 N C 0.200 175.713 175.510 0.005 0.000 1.163 391 N CA 0.821 53.872 53.050 0.002 0.000 1.060 391 N CB 0.694 39.181 38.487 0.001 0.000 1.345 391 N HN 0.564 nan 8.380 nan 0.000 0.515 392 N N -0.045 118.660 118.700 0.009 0.000 2.532 392 N HA -0.005 4.736 4.740 0.002 0.000 0.324 392 N C 0.270 175.794 175.510 0.024 0.000 0.609 392 N CA 0.501 53.560 53.050 0.015 0.000 1.102 392 N CB -0.128 38.367 38.487 0.014 0.000 2.059 392 N HN 0.510 nan 8.380 nan 0.000 1.570 393 N N -0.296 118.418 118.700 0.023 0.000 3.229 393 N HA 0.704 5.446 4.740 0.002 0.000 0.315 393 N C 0.481 176.000 175.510 0.015 0.000 1.520 393 N CA 0.168 53.241 53.050 0.038 0.000 0.769 393 N CB 0.935 39.457 38.487 0.058 0.000 1.766 393 N HN 1.161 nan 8.380 nan 0.000 0.618 394 L N -2.043 119.186 121.223 0.009 0.000 2.590 394 L HA 0.613 4.954 4.340 0.002 0.000 0.227 394 L C -0.331 176.456 176.870 -0.139 0.000 1.099 394 L CA 0.429 55.244 54.840 -0.042 0.000 0.872 394 L CB 0.055 42.110 42.059 -0.006 0.000 1.088 394 L HN 0.509 nan 8.230 nan 0.000 0.479 395 I N 0.599 121.050 120.570 -0.197 0.000 2.336 395 I HA 0.363 4.535 4.170 0.002 0.000 0.292 395 I C 1.366 177.430 176.117 -0.089 0.000 0.991 395 I CA -0.100 61.066 61.300 -0.224 0.000 1.227 395 I CB 1.605 39.361 38.000 -0.407 0.000 1.366 395 I HN 0.175 nan 8.210 nan 0.000 0.466 396 R N 3.479 123.955 120.500 -0.041 0.000 2.062 396 R HA 0.048 4.389 4.340 0.002 0.000 0.229 396 R C -0.273 176.023 176.300 -0.007 0.000 1.128 396 R CA 1.274 57.366 56.100 -0.014 0.000 0.960 396 R CB 0.244 30.544 30.300 0.001 0.000 0.855 396 R HN 0.761 nan 8.270 nan 0.000 0.432 397 D N -2.049 118.373 120.400 0.037 0.000 2.683 397 D HA 0.276 4.918 4.640 0.002 0.000 0.246 397 D C -2.010 174.381 176.300 0.153 0.000 1.238 397 D CA -0.571 53.458 54.000 0.049 0.000 0.759 397 D CB 2.229 43.008 40.800 -0.035 0.000 1.349 397 D HN -0.098 nan 8.370 nan 0.000 0.426 398 V N 1.491 121.476 119.914 0.119 0.000 2.656 398 V HA 0.753 4.874 4.120 0.002 0.000 0.307 398 V C -0.388 175.791 176.094 0.141 0.000 1.051 398 V CA -0.609 61.771 62.300 0.134 0.000 0.893 398 V CB 1.634 33.491 31.823 0.057 0.000 0.999 398 V HN 0.680 nan 8.190 nan 0.000 0.426 399 S N 3.369 119.179 115.700 0.182 0.000 2.566 399 S HA 0.918 5.389 4.470 0.002 0.000 0.298 399 S C -1.089 173.563 174.600 0.087 0.000 1.083 399 S CA -0.719 57.570 58.200 0.147 0.000 0.978 399 S CB 2.113 65.459 63.200 0.244 0.000 1.073 399 S HN 0.490 nan 8.310 nan 0.000 0.491 400 V N 1.699 121.651 119.914 0.063 0.000 2.709 400 V HA 0.535 4.657 4.120 0.002 0.000 0.308 400 V C -1.367 174.751 176.094 0.040 0.000 1.062 400 V CA -0.739 61.587 62.300 0.044 0.000 0.901 400 V CB 2.082 33.926 31.823 0.034 0.000 1.003 400 V HN 0.960 nan 8.190 nan 0.000 0.425 401 D N 3.389 123.810 120.400 0.035 0.000 2.425 401 D HA 0.449 5.090 4.640 0.002 0.000 0.240 401 D C -0.222 176.095 176.300 0.027 0.000 1.080 401 D CA -0.401 53.618 54.000 0.032 0.000 0.836 401 D CB 2.000 42.820 40.800 0.032 0.000 1.125 401 D HN 0.443 nan 8.370 nan 0.000 0.525 402 K N 0.426 120.841 120.400 0.025 0.000 2.127 402 K HA 0.225 4.546 4.320 0.002 0.000 0.240 402 K C -0.228 176.385 176.600 0.021 0.000 1.024 402 K CA -0.661 55.640 56.287 0.023 0.000 0.918 402 K CB 0.594 33.107 32.500 0.022 0.000 1.108 402 K HN 0.184 nan 8.250 nan 0.000 0.485 403 D N 0.014 120.426 120.400 0.020 0.000 2.697 403 D HA -0.147 4.494 4.640 0.002 0.000 0.238 403 D C -0.816 175.494 176.300 0.017 0.000 1.152 403 D CA 0.845 54.855 54.000 0.017 0.000 0.666 403 D CB -0.830 39.980 40.800 0.017 0.000 1.037 403 D HN 0.312 nan 8.370 nan 0.000 0.423 404 V N -2.714 117.209 119.914 0.016 0.000 3.166 404 V HA 0.886 5.007 4.120 0.002 0.000 0.317 404 V C 0.556 176.651 176.094 0.002 0.000 1.136 404 V CA -0.449 61.859 62.300 0.015 0.000 1.035 404 V CB 2.312 34.147 31.823 0.020 0.000 1.110 404 V HN 0.584 nan 8.190 nan 0.000 0.450 405 C N -0.199 119.095 119.300 -0.009 0.000 3.171 405 C HA 0.925 5.386 4.460 0.002 0.000 0.308 405 C C -0.592 174.352 174.990 -0.077 0.000 1.334 405 C CA -0.615 58.378 59.018 -0.042 0.000 1.473 405 C CB 0.836 28.548 27.740 -0.047 0.000 1.866 405 C HN 0.981 nan 8.230 nan 0.000 0.465 406 V N 2.215 122.050 119.914 -0.131 0.000 2.417 406 V HA 0.572 4.693 4.120 0.002 0.000 0.291 406 V C -0.381 175.526 176.094 -0.311 0.000 1.024 406 V CA -0.102 62.076 62.300 -0.203 0.000 0.861 406 V CB 1.268 32.996 31.823 -0.159 0.000 0.985 406 V HN 0.763 nan 8.190 nan 0.000 0.436 407 I N 3.177 123.431 120.570 -0.527 0.000 2.460 407 I HA 0.570 4.742 4.170 0.002 0.000 0.298 407 I C 0.265 176.025 176.117 -0.594 0.000 0.989 407 I CA 0.354 61.307 61.300 -0.579 0.000 1.173 407 I CB 2.174 39.749 38.000 -0.707 0.000 1.338 407 I HN 0.550 nan 8.210 nan 0.000 0.456 408 S N 3.617 119.128 115.700 -0.315 0.000 2.594 408 S HA 0.602 5.073 4.470 0.002 0.000 0.296 408 S C -0.770 173.786 174.600 -0.072 0.000 1.124 408 S CA -0.626 57.476 58.200 -0.164 0.000 1.011 408 S CB 1.809 64.951 63.200 -0.098 0.000 1.016 408 S HN 0.249 nan 8.310 nan 0.000 0.485 409 V N 3.963 123.869 119.914 -0.013 0.000 2.407 409 V HA 0.523 4.645 4.120 0.002 0.000 0.278 409 V C -0.255 175.821 176.094 -0.031 0.000 1.037 409 V CA -0.436 61.851 62.300 -0.022 0.000 0.900 409 V CB 1.356 33.142 31.823 -0.061 0.000 0.983 409 V HN 0.661 nan 8.190 nan 0.000 0.459 410 V N 3.430 123.330 119.914 -0.024 0.000 2.680 410 V HA 1.012 5.134 4.120 0.002 0.000 0.309 410 V C 0.323 176.402 176.094 -0.025 0.000 1.052 410 V CA -0.100 62.191 62.300 -0.015 0.000 0.908 410 V CB 1.927 33.755 31.823 0.007 0.000 1.001 410 V HN 1.106 nan 8.190 nan 0.000 0.431 411 G N 1.885 110.669 108.800 -0.026 0.000 2.433 411 G HA2 0.550 4.511 3.960 0.002 0.000 0.306 411 G HA3 0.550 4.511 3.960 0.002 0.000 0.306 411 G C 0.074 174.958 174.900 -0.026 0.000 1.627 411 G CA 0.204 45.286 45.100 -0.030 0.000 0.893 411 G HN 0.974 nan 8.290 nan 0.000 0.648 412 A N 0.767 123.575 122.820 -0.020 0.000 1.968 412 A HA 0.332 4.654 4.320 0.002 0.000 0.217 412 A C 2.521 180.095 177.584 -0.017 0.000 1.169 412 A CA 2.512 54.540 52.037 -0.015 0.000 0.638 412 A CB -0.500 18.492 19.000 -0.013 0.000 0.812 412 A HN 1.791 nan 8.150 nan 0.000 0.446 413 G N -0.820 107.967 108.800 -0.022 0.000 2.559 413 G HA2 -0.110 3.852 3.960 0.002 0.000 0.216 413 G HA3 -0.110 3.852 3.960 0.002 0.000 0.216 413 G C 1.434 176.318 174.900 -0.026 0.000 1.126 413 G CA 0.809 45.897 45.100 -0.020 0.000 0.778 413 G HN 0.471 nan 8.290 nan 0.000 0.543 414 M N -0.255 119.323 119.600 -0.037 0.000 2.358 414 M HA 0.024 4.505 4.480 0.002 0.000 0.264 414 M C 1.529 177.809 176.300 -0.033 0.000 1.064 414 M CA 0.389 55.659 55.300 -0.049 0.000 1.093 414 M CB -0.047 32.512 32.600 -0.069 0.000 1.401 414 M HN 0.040 nan 8.290 nan 0.000 0.440 415 R N 0.933 121.420 120.500 -0.021 0.000 2.421 415 R HA 0.117 4.458 4.340 0.002 0.000 0.305 415 R C 0.842 177.137 176.300 -0.010 0.000 1.039 415 R CA 0.885 56.978 56.100 -0.012 0.000 1.003 415 R CB -0.000 30.297 30.300 -0.005 0.000 0.959 415 R HN 0.495 nan 8.270 nan 0.000 0.427 416 G N 2.522 111.318 108.800 -0.008 0.000 2.168 416 G HA2 -0.353 3.608 3.960 0.002 0.000 0.263 416 G HA3 -0.353 3.608 3.960 0.002 0.000 0.263 416 G C 0.198 175.094 174.900 -0.008 0.000 0.977 416 G CA 0.297 45.393 45.100 -0.005 0.000 0.659 416 G HN 0.816 nan 8.290 nan 0.000 0.533 417 A N 0.801 123.612 122.820 -0.014 0.000 3.091 417 A HA 0.545 4.867 4.320 0.002 0.000 0.264 417 A C 0.981 178.556 177.584 -0.016 0.000 1.673 417 A CA 0.141 52.168 52.037 -0.016 0.000 1.362 417 A CB -0.164 18.820 19.000 -0.025 0.000 1.137 417 A HN 0.513 nan 8.150 nan 0.000 0.617 418 K N 0.302 120.698 120.400 -0.007 0.000 2.548 418 K HA 0.140 4.461 4.320 0.002 0.000 0.277 418 K C 1.279 177.877 176.600 -0.002 0.000 1.001 418 K CA 1.114 57.399 56.287 -0.003 0.000 1.102 418 K CB 0.103 32.604 32.500 0.002 0.000 0.848 418 K HN 1.106 nan 8.250 nan 0.000 0.487 419 G N 2.309 111.107 108.800 -0.002 0.000 2.259 419 G HA2 -0.275 3.687 3.960 0.002 0.000 0.217 419 G HA3 -0.275 3.687 3.960 0.002 0.000 0.217 419 G C 0.734 175.625 174.900 -0.015 0.000 1.001 419 G CA 0.167 45.269 45.100 0.003 0.000 0.627 419 G HN 0.561 nan 8.290 nan 0.000 0.501 420 I N 2.213 122.753 120.570 -0.049 0.000 2.202 420 I HA 0.284 4.456 4.170 0.002 0.000 0.242 420 I C 3.015 179.001 176.117 -0.218 0.000 1.091 420 I CA 2.616 63.844 61.300 -0.120 0.000 1.368 420 I CB -0.602 37.311 38.000 -0.145 0.000 1.058 420 I HN 0.544 nan 8.210 nan 0.000 0.410 421 A N 0.179 122.886 122.820 -0.189 0.000 1.917 421 A HA -0.166 4.156 4.320 0.002 0.000 0.219 421 A C 2.434 179.902 177.584 -0.192 0.000 1.182 421 A CA 1.946 53.821 52.037 -0.269 0.000 0.633 421 A CB -1.762 17.217 19.000 -0.035 0.000 0.819 421 A HN 0.515 nan 8.150 nan 0.000 0.448 422 G N -0.549 108.238 108.800 -0.022 0.000 2.433 422 G HA2 -0.239 3.722 3.960 0.002 0.000 0.216 422 G HA3 -0.239 3.722 3.960 0.002 0.000 0.216 422 G C 1.685 176.601 174.900 0.026 0.000 1.186 422 G CA 1.109 46.239 45.100 0.051 0.000 0.779 422 G HN 0.569 nan 8.290 nan 0.000 0.543 423 K N -0.249 120.162 120.400 0.017 0.000 2.063 423 K HA -0.069 4.252 4.320 0.002 0.000 0.208 423 K C 2.655 179.361 176.600 0.176 0.000 1.048 423 K CA 1.313 57.679 56.287 0.132 0.000 0.928 423 K CB -0.308 32.337 32.500 0.242 0.000 0.713 423 K HN 0.280 nan 8.250 nan 0.000 0.442 424 I N 0.438 120.906 120.570 -0.170 0.000 2.142 424 I HA -0.193 3.978 4.170 0.002 0.000 0.240 424 I C 2.087 178.051 176.117 -0.255 0.000 1.078 424 I CA 1.465 62.554 61.300 -0.352 0.000 1.343 424 I CB -0.954 36.569 38.000 -0.794 0.000 1.046 424 I HN 0.189 nan 8.210 nan 0.000 0.405 425 F N 0.418 120.288 119.950 -0.134 0.000 2.234 425 F HA -0.162 4.367 4.527 0.003 0.000 0.299 425 F C 2.659 178.406 175.800 -0.089 0.000 1.087 425 F CA 1.460 59.343 58.000 -0.195 0.000 1.340 425 F CB -0.944 37.934 39.000 -0.204 0.000 1.031 425 F HN 0.069 nan 8.300 nan 0.000 0.500 426 T N 0.092 114.722 114.554 0.127 0.000 2.746 426 T HA -0.212 4.139 4.350 0.002 0.000 0.267 426 T C 2.273 177.020 174.700 0.079 0.000 1.039 426 T CA 1.264 63.417 62.100 0.088 0.000 1.142 426 T CB -0.530 68.381 68.868 0.073 0.000 0.866 426 T HN 0.323 nan 8.240 nan 0.000 0.444 427 A N 1.131 124.013 122.820 0.104 0.000 1.851 427 A HA -0.099 4.222 4.320 0.002 0.000 0.216 427 A C 2.575 180.219 177.584 0.098 0.000 1.195 427 A CA 1.763 53.864 52.037 0.106 0.000 0.622 427 A CB -1.247 17.874 19.000 0.201 0.000 0.831 427 A HN 0.328 nan 8.150 nan 0.000 0.444 428 V N -0.002 119.973 119.914 0.102 0.000 2.277 428 V HA -0.302 3.819 4.120 0.002 0.000 0.253 428 V C 2.876 179.019 176.094 0.081 0.000 1.067 428 V CA 2.630 64.991 62.300 0.101 0.000 1.047 428 V CB -1.017 30.828 31.823 0.037 0.000 0.649 428 V HN 0.727 nan 8.190 nan 0.000 0.447 429 S N -0.732 115.006 115.700 0.063 0.000 2.356 429 S HA -0.244 4.227 4.470 0.002 0.000 0.223 429 S C 1.958 176.584 174.600 0.043 0.000 1.032 429 S CA 1.929 60.157 58.200 0.047 0.000 1.005 429 S CB -0.331 62.892 63.200 0.039 0.000 0.867 429 S HN 0.726 nan 8.310 nan 0.000 0.449 430 E N 0.741 120.967 120.200 0.043 0.000 2.130 430 E HA -0.137 4.215 4.350 0.002 0.000 0.196 430 E C 2.202 178.824 176.600 0.036 0.000 0.998 430 E CA 1.328 57.747 56.400 0.033 0.000 0.806 430 E CB -0.279 29.436 29.700 0.026 0.000 0.738 430 E HN 0.662 nan 8.360 nan 0.000 0.459 431 S N -0.327 115.403 115.700 0.050 0.000 2.469 431 S HA -0.071 4.400 4.470 0.002 0.000 0.238 431 S C 1.405 176.034 174.600 0.049 0.000 0.998 431 S CA 1.079 59.312 58.200 0.055 0.000 0.957 431 S CB -0.157 63.092 63.200 0.080 0.000 0.764 431 S HN 0.423 nan 8.310 nan 0.000 0.514 432 G N -0.139 108.688 108.800 0.046 0.000 2.270 432 G HA2 0.190 4.151 3.960 0.002 0.000 0.224 432 G HA3 0.190 4.151 3.960 0.002 0.000 0.224 432 G C -0.120 174.808 174.900 0.047 0.000 1.079 432 G CA -0.126 44.997 45.100 0.040 0.000 0.807 432 G HN 1.367 nan 8.290 nan 0.000 0.492 433 A N -0.409 122.445 122.820 0.057 0.000 2.393 433 A HA 0.807 5.129 4.320 0.002 0.000 0.306 433 A C -0.359 177.259 177.584 0.057 0.000 1.050 433 A CA -0.263 51.814 52.037 0.068 0.000 0.724 433 A CB 1.320 20.382 19.000 0.102 0.000 1.248 433 A HN 0.954 nan 8.150 nan 0.000 0.424 434 N N 1.247 119.977 118.700 0.050 0.000 2.434 434 N HA 0.438 5.180 4.740 0.002 0.000 0.272 434 N C -0.729 174.807 175.510 0.042 0.000 1.040 434 N CA -0.154 52.915 53.050 0.032 0.000 0.956 434 N CB 0.747 39.249 38.487 0.024 0.000 1.108 434 N HN 0.388 nan 8.380 nan 0.000 0.481 435 I N 3.832 124.404 120.570 0.004 0.000 2.396 435 I HA 0.122 4.293 4.170 0.002 0.000 0.289 435 I C 1.449 177.565 176.117 -0.000 0.000 1.056 435 I CA -0.395 60.907 61.300 0.003 0.000 1.365 435 I CB 0.483 38.390 38.000 -0.156 0.000 1.407 435 I HN 0.731 nan 8.210 nan 0.000 0.509 436 K N 4.171 124.600 120.400 0.048 0.000 2.284 436 K HA 0.327 4.648 4.320 0.002 0.000 0.198 436 K C 0.481 177.091 176.600 0.015 0.000 1.048 436 K CA 0.655 56.960 56.287 0.030 0.000 0.987 436 K CB 0.594 33.121 32.500 0.045 0.000 0.800 436 K HN 0.716 nan 8.250 nan 0.000 0.486 437 M N 0.685 120.304 119.600 0.031 0.000 2.449 437 M HA 0.331 4.812 4.480 0.002 0.000 0.291 437 M C -2.161 174.171 176.300 0.054 0.000 1.148 437 M CA -0.467 54.845 55.300 0.020 0.000 0.925 437 M CB 1.746 34.361 32.600 0.026 0.000 1.767 437 M HN -0.135 nan 8.290 nan 0.000 0.503 438 I N 3.151 123.730 120.570 0.015 0.000 2.545 438 I HA 0.818 4.990 4.170 0.002 0.000 0.292 438 I C -0.612 175.549 176.117 0.073 0.000 1.040 438 I CA -0.859 60.479 61.300 0.064 0.000 1.068 438 I CB 2.197 40.158 38.000 -0.065 0.000 1.251 438 I HN 0.801 nan 8.210 nan 0.000 0.424 439 A N 5.917 128.809 122.820 0.120 0.000 2.411 439 A HA 0.584 4.905 4.320 0.002 0.000 0.285 439 A C -0.973 176.677 177.584 0.109 0.000 1.129 439 A CA -0.463 51.627 52.037 0.088 0.000 0.736 439 A CB 1.429 20.467 19.000 0.064 0.000 1.186 439 A HN 0.723 nan 8.150 nan 0.000 0.445 440 Q N 2.471 122.328 119.800 0.095 0.000 2.337 440 Q HA 0.630 4.971 4.340 0.002 0.000 0.270 440 Q C -0.196 175.836 176.000 0.052 0.000 1.043 440 Q CA -0.530 55.324 55.803 0.085 0.000 0.794 440 Q CB 2.034 30.835 28.738 0.104 0.000 1.281 440 Q HN 0.868 nan 8.270 nan 0.000 0.446 441 G N 0.721 109.545 108.800 0.039 0.000 2.491 441 G HA2 0.200 4.162 3.960 0.002 0.000 0.327 441 G HA3 0.200 4.162 3.960 0.002 0.000 0.327 441 G C 0.424 175.336 174.900 0.020 0.000 1.189 441 G CA -0.250 44.865 45.100 0.025 0.000 0.956 441 G HN 0.667 nan 8.290 nan 0.000 0.491 442 S N -0.810 114.899 115.700 0.014 0.000 2.402 442 S HA -0.146 4.326 4.470 0.002 0.000 0.233 442 S C 1.762 176.368 174.600 0.011 0.000 1.030 442 S CA 1.650 59.856 58.200 0.011 0.000 1.003 442 S CB -0.373 62.831 63.200 0.007 0.000 0.813 442 S HN 0.902 nan 8.310 nan 0.000 0.477 443 S N 1.383 117.089 115.700 0.011 0.000 2.405 443 S HA 0.179 4.650 4.470 0.002 0.000 0.291 443 S C -0.012 174.595 174.600 0.011 0.000 1.137 443 S CA -0.513 57.694 58.200 0.011 0.000 1.061 443 S CB 0.342 63.550 63.200 0.014 0.000 1.001 443 S HN 0.428 nan 8.310 nan 0.000 0.507 444 E N 3.851 124.056 120.200 0.007 0.000 2.705 444 E HA 0.072 4.424 4.350 0.002 0.000 0.272 444 E C 0.553 177.150 176.600 -0.005 0.000 1.528 444 E CA -0.151 56.251 56.400 0.003 0.000 1.750 444 E CB 0.031 29.730 29.700 -0.002 0.000 1.439 444 E HN 0.592 nan 8.360 nan 0.000 0.449 445 V N 0.493 120.408 119.914 0.001 0.000 3.523 445 V HA 0.022 4.144 4.120 0.002 0.000 0.255 445 V C 0.446 176.538 176.094 -0.003 0.000 1.226 445 V CA 0.198 62.496 62.300 -0.002 0.000 1.092 445 V CB 0.165 31.992 31.823 0.008 0.000 0.817 445 V HN 0.390 nan 8.190 nan 0.000 0.458 446 N N 0.574 119.278 118.700 0.007 0.000 2.336 446 N HA 0.395 5.136 4.740 0.002 0.000 0.290 446 N C -1.656 173.874 175.510 0.033 0.000 1.058 446 N CA -0.342 52.716 53.050 0.014 0.000 0.865 446 N CB 2.246 40.747 38.487 0.023 0.000 1.581 446 N HN 0.146 nan 8.380 nan 0.000 0.480 447 I N 2.010 122.607 120.570 0.045 0.000 2.382 447 I HA 0.243 4.414 4.170 0.002 0.000 0.286 447 I C -0.195 176.033 176.117 0.185 0.000 1.002 447 I CA -0.534 60.840 61.300 0.124 0.000 1.135 447 I CB 1.698 39.754 38.000 0.094 0.000 1.288 447 I HN 0.342 nan 8.210 nan 0.000 0.448 448 S N 6.556 122.367 115.700 0.186 0.000 2.475 448 S HA 0.793 5.264 4.470 0.002 0.000 0.298 448 S C -0.593 174.167 174.600 0.267 0.000 1.119 448 S CA -0.582 57.676 58.200 0.098 0.000 1.085 448 S CB 1.272 64.487 63.200 0.025 0.000 1.028 448 S HN 0.482 nan 8.310 nan 0.000 0.489 449 F N -0.613 119.393 119.950 0.094 0.000 2.692 449 F HA 0.897 5.425 4.527 0.002 0.000 0.320 449 F C -1.398 174.434 175.800 0.052 0.000 1.123 449 F CA -1.374 56.681 58.000 0.092 0.000 0.961 449 F CB 0.769 39.878 39.000 0.183 0.000 1.383 449 F HN 0.254 nan 8.300 nan 0.000 0.483 450 V N 2.438 122.491 119.914 0.231 0.000 2.588 450 V HA 0.695 4.816 4.120 0.002 0.000 0.304 450 V C -0.313 175.880 176.094 0.165 0.000 1.042 450 V CA -0.614 61.745 62.300 0.100 0.000 0.877 450 V CB 1.560 33.421 31.823 0.064 0.000 0.996 450 V HN 0.883 nan 8.190 nan 0.000 0.425 451 I N -0.574 120.065 120.570 0.115 0.000 3.074 451 I HA 0.723 4.894 4.170 0.002 0.000 0.310 451 I C -0.786 175.370 176.117 0.065 0.000 1.153 451 I CA -1.002 60.370 61.300 0.121 0.000 0.993 451 I CB 2.187 40.294 38.000 0.178 0.000 1.237 451 I HN 0.312 nan 8.210 nan 0.000 0.443 452 D N 2.345 122.780 120.400 0.058 0.000 2.449 452 D HA -0.009 4.632 4.640 0.002 0.000 0.236 452 D C 0.843 177.163 176.300 0.033 0.000 1.149 452 D CA 0.412 54.436 54.000 0.040 0.000 0.878 452 D CB 1.203 42.025 40.800 0.037 0.000 1.198 452 D HN 0.765 nan 8.370 nan 0.000 0.446 453 E N 2.070 122.283 120.200 0.022 0.000 2.130 453 E HA -0.236 4.116 4.350 0.002 0.000 0.196 453 E C 1.302 177.913 176.600 0.019 0.000 0.998 453 E CA 1.589 57.998 56.400 0.015 0.000 0.806 453 E CB 0.147 29.854 29.700 0.011 0.000 0.738 453 E HN 0.354 nan 8.360 nan 0.000 0.459 454 K N -0.047 120.366 120.400 0.022 0.000 2.107 454 K HA -0.188 4.134 4.320 0.002 0.000 0.211 454 K C 0.793 177.410 176.600 0.028 0.000 1.049 454 K CA 1.672 57.973 56.287 0.023 0.000 0.927 454 K CB -0.132 32.383 32.500 0.024 0.000 0.714 454 K HN 0.338 nan 8.250 nan 0.000 0.452 455 D N 0.233 120.656 120.400 0.038 0.000 2.402 455 D HA 0.038 4.679 4.640 0.002 0.000 0.216 455 D C 1.445 177.778 176.300 0.055 0.000 1.128 455 D CA -0.005 54.024 54.000 0.049 0.000 0.833 455 D CB 0.319 41.157 40.800 0.062 0.000 0.971 455 D HN 0.121 nan 8.370 nan 0.000 0.503 456 L N 0.912 122.158 121.223 0.038 0.000 1.976 456 L HA -0.155 4.186 4.340 0.002 0.000 0.209 456 L C 2.208 179.097 176.870 0.031 0.000 1.071 456 L CA 1.094 55.952 54.840 0.029 0.000 0.746 456 L CB -0.098 41.964 42.059 0.005 0.000 0.890 456 L HN 0.086 nan 8.230 nan 0.000 0.432 457 L N 0.287 121.524 121.223 0.022 0.000 1.989 457 L HA -0.280 4.061 4.340 0.002 0.000 0.211 457 L C 2.309 179.198 176.870 0.032 0.000 1.071 457 L CA 2.181 57.033 54.840 0.019 0.000 0.749 457 L CB -1.367 40.699 42.059 0.011 0.000 0.890 457 L HN 0.469 nan 8.230 nan 0.000 0.431 458 N N -0.267 118.456 118.700 0.038 0.000 2.149 458 N HA -0.205 4.537 4.740 0.002 0.000 0.188 458 N C 1.983 177.532 175.510 0.066 0.000 1.019 458 N CA 1.558 54.635 53.050 0.045 0.000 0.857 458 N CB -0.920 37.593 38.487 0.043 0.000 0.997 458 N HN 0.521 nan 8.380 nan 0.000 0.426 459 C N 0.455 119.805 119.300 0.084 0.000 2.473 459 C HA 0.013 4.474 4.460 0.002 0.000 0.279 459 C C 2.743 177.813 174.990 0.134 0.000 1.250 459 C CA 0.406 59.498 59.018 0.124 0.000 1.713 459 C CB -0.947 26.891 27.740 0.163 0.000 2.066 459 C HN 0.217 nan 8.230 nan 0.000 0.474 460 V N 1.989 121.967 119.914 0.107 0.000 2.392 460 V HA -0.196 3.926 4.120 0.002 0.000 0.249 460 V C 2.799 178.965 176.094 0.120 0.000 1.059 460 V CA 1.962 64.327 62.300 0.107 0.000 1.051 460 V CB -0.851 31.005 31.823 0.054 0.000 0.658 460 V HN 0.483 nan 8.190 nan 0.000 0.455 461 R N 0.371 120.921 120.500 0.083 0.000 2.070 461 R HA -0.196 4.145 4.340 0.002 0.000 0.233 461 R C 2.373 178.736 176.300 0.106 0.000 1.137 461 R CA 1.887 58.033 56.100 0.076 0.000 0.945 461 R CB -0.553 29.774 30.300 0.045 0.000 0.845 461 R HN 0.422 nan 8.270 nan 0.000 0.430 462 K N 0.859 121.314 120.400 0.091 0.000 2.057 462 K HA -0.122 4.199 4.320 0.002 0.000 0.207 462 K C 2.019 178.673 176.600 0.089 0.000 1.049 462 K CA 1.006 57.335 56.287 0.070 0.000 0.931 462 K CB -0.458 32.080 32.500 0.064 0.000 0.714 462 K HN -0.040 nan 8.250 nan 0.000 0.440 463 L N 0.904 122.232 121.223 0.174 0.000 2.017 463 L HA -0.178 4.164 4.340 0.002 0.000 0.208 463 L C 2.490 179.528 176.870 0.279 0.000 1.073 463 L CA 1.999 57.014 54.840 0.291 0.000 0.745 463 L CB -0.946 41.293 42.059 0.301 0.000 0.894 463 L HN 0.489 nan 8.230 nan 0.000 0.432 464 H N -0.275 118.872 119.070 0.129 0.000 2.387 464 H HA -0.128 4.429 4.556 0.002 0.000 0.299 464 H C 1.919 177.276 175.328 0.048 0.000 1.090 464 H CA 1.810 57.917 56.048 0.098 0.000 1.332 464 H CB 0.398 30.204 29.762 0.073 0.000 1.386 464 H HN 0.489 nan 8.280 nan 0.000 0.516 465 E N 0.212 120.484 120.200 0.120 0.000 2.204 465 E HA -0.129 4.222 4.350 0.002 0.000 0.194 465 E C 2.073 178.609 176.600 -0.107 0.000 0.989 465 E CA 0.702 57.117 56.400 0.025 0.000 0.824 465 E CB 0.204 29.921 29.700 0.028 0.000 0.756 465 E HN 0.317 nan 8.360 nan 0.000 0.477 466 K N -0.710 119.560 120.400 -0.217 0.000 2.354 466 K HA 0.059 4.380 4.320 0.002 0.000 0.194 466 K C 0.495 176.698 176.600 -0.662 0.000 1.045 466 K CA 0.244 56.237 56.287 -0.491 0.000 1.026 466 K CB 0.489 32.560 32.500 -0.714 0.000 0.866 466 K HN 0.005 nan 8.250 nan 0.000 0.530 467 F N -0.873 119.034 119.950 -0.072 0.000 2.767 467 F HA 0.317 4.845 4.527 0.002 0.000 0.323 467 F C 1.157 176.882 175.800 -0.125 0.000 1.091 467 F CA -0.280 57.670 58.000 -0.083 0.000 1.192 467 F CB 0.595 39.556 39.000 -0.065 0.000 1.056 467 F HN -0.113 nan 8.300 nan 0.000 0.571 468 I N -1.070 119.453 120.570 -0.078 0.000 3.623 468 I HA 0.056 4.228 4.170 0.002 0.000 0.253 468 I C 1.031 177.042 176.117 -0.176 0.000 1.144 468 I CA -0.051 61.132 61.300 -0.195 0.000 1.461 468 I CB 0.098 37.805 38.000 -0.488 0.000 1.575 468 I HN -0.160 nan 8.210 nan 0.000 0.445 469 E N 0.000 120.077 120.200 -0.205 0.000 2.725 469 E HA 0.000 4.351 4.350 0.002 0.000 0.291 469 E CA 0.000 56.350 56.400 -0.084 0.000 0.976 469 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 469 E HN 0.000 nan 8.360 nan 0.000 0.440