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 3c20_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 MEMSDSIVKA ISTIKNVALI NIFGAGMVGV SGTAARIFKA LGEEEVNVIL DATA SEQUENCE ISQGSSETNI SLVVSEEDVD KALKALKREF GDXXXKSFLN NNLIRDVSVD DATA SEQUENCE KDVCVISVVG AGMRGAKGIA GKIFTAVSES GANIKMIAQG SSEVNISFVI DATA SEQUENCE DEKDLLNCVR KLHEKFIEK 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 0.000 174.713 174.700 0.022 0.000 1.109 2 T CA 0.000 62.108 62.100 0.013 0.000 1.349 2 T CB 0.000 68.871 68.868 0.005 0.000 0.612 3 T N 2.648 117.222 114.554 0.033 0.000 2.806 3 T HA 0.546 4.897 4.350 0.002 0.000 0.290 3 T C 0.253 174.986 174.700 0.055 0.000 0.966 3 T CA -0.516 61.613 62.100 0.048 0.000 1.060 3 T CB 1.115 70.021 68.868 0.062 0.000 0.927 3 T HN 0.368 nan 8.240 nan 0.000 0.485 4 V N 5.272 125.221 119.914 0.058 0.000 2.357 4 V HA 0.412 4.533 4.120 0.002 0.000 0.284 4 V C -0.172 175.969 176.094 0.078 0.000 1.018 4 V CA -0.610 61.727 62.300 0.063 0.000 0.841 4 V CB 1.032 32.884 31.823 0.049 0.000 0.991 4 V HN 0.866 nan 8.190 nan 0.000 0.437 5 M N 5.830 125.489 119.600 0.098 0.000 2.114 5 M HA 0.508 4.989 4.480 0.002 0.000 0.332 5 M C -0.394 175.915 176.300 0.015 0.000 1.014 5 M CA -0.347 55.004 55.300 0.084 0.000 0.956 5 M CB 1.730 34.420 32.600 0.150 0.000 1.551 5 M HN 0.405 nan 8.290 nan 0.000 0.427 6 K N 3.700 124.032 120.400 -0.112 0.000 2.207 6 K HA 0.633 4.954 4.320 0.002 0.000 0.255 6 K C -1.974 174.441 176.600 -0.308 0.000 0.941 6 K CA -0.227 56.021 56.287 -0.065 0.000 0.825 6 K CB 1.263 33.775 32.500 0.019 0.000 1.119 6 K HN 0.566 nan 8.250 nan 0.000 0.430 7 F N 0.678 120.704 119.950 0.127 0.000 2.529 7 F HA 0.383 4.911 4.527 0.002 0.000 0.320 7 F C 0.905 176.765 175.800 0.100 0.000 1.118 7 F CA -0.671 57.398 58.000 0.115 0.000 0.915 7 F CB 2.095 41.110 39.000 0.024 0.000 1.161 7 F HN 0.642 nan 8.300 nan 0.000 0.445 8 G N 0.679 109.634 108.800 0.258 0.000 2.588 8 G HA2 0.402 4.363 3.960 0.002 0.000 0.281 8 G HA3 0.402 4.363 3.960 0.002 0.000 0.281 8 G C 1.012 176.014 174.900 0.169 0.000 1.236 8 G CA -0.226 44.981 45.100 0.179 0.000 0.969 8 G HN 0.887 nan 8.290 nan 0.000 0.504 9 G N -0.871 108.002 108.800 0.121 0.000 2.469 9 G HA2 -0.260 3.702 3.960 0.002 0.000 0.219 9 G HA3 -0.260 3.702 3.960 0.002 0.000 0.219 9 G C 1.900 176.879 174.900 0.132 0.000 1.150 9 G CA 2.335 47.497 45.100 0.103 0.000 0.763 9 G HN 1.005 nan 8.290 nan 0.000 0.561 10 T N -2.113 112.542 114.554 0.168 0.000 2.951 10 T HA 0.028 4.379 4.350 0.002 0.000 0.268 10 T C 2.432 177.342 174.700 0.350 0.000 1.073 10 T CA 1.667 63.908 62.100 0.236 0.000 1.134 10 T CB -0.224 68.794 68.868 0.249 0.000 0.884 10 T HN 0.130 nan 8.240 nan 0.000 0.479 11 S N 1.250 117.113 115.700 0.272 0.000 2.423 11 S HA 0.027 4.498 4.470 0.002 0.000 0.231 11 S C 1.630 176.303 174.600 0.123 0.000 1.014 11 S CA 1.127 59.429 58.200 0.170 0.000 0.965 11 S CB -0.203 63.154 63.200 0.260 0.000 0.785 11 S HN 0.730 nan 8.310 nan 0.000 0.495 12 V N -1.133 118.856 119.914 0.124 0.000 2.940 12 V HA 0.578 4.699 4.120 0.002 0.000 0.366 12 V C 1.311 177.441 176.094 0.060 0.000 1.353 12 V CA 0.087 62.421 62.300 0.057 0.000 1.232 12 V CB -0.117 31.724 31.823 0.030 0.000 1.278 12 V HN 0.248 nan 8.190 nan 0.000 0.546 13 G N 1.329 110.191 108.800 0.103 0.000 2.559 13 G HA2 0.191 4.153 3.960 0.002 0.000 0.216 13 G HA3 0.191 4.153 3.960 0.002 0.000 0.216 13 G C 0.582 175.492 174.900 0.016 0.000 1.126 13 G CA 1.005 46.146 45.100 0.068 0.000 0.778 13 G HN 0.986 nan 8.290 nan 0.000 0.543 14 S N -3.160 112.551 115.700 0.019 0.000 2.625 14 S HA 0.578 5.049 4.470 0.002 0.000 0.271 14 S C 1.138 175.729 174.600 -0.016 0.000 1.161 14 S CA 0.171 58.361 58.200 -0.016 0.000 0.820 14 S CB 1.189 64.389 63.200 0.000 0.000 1.137 14 S HN 0.311 nan 8.310 nan 0.000 0.470 15 G N 0.558 109.340 108.800 -0.030 0.000 2.446 15 G HA2 -0.213 3.749 3.960 0.002 0.000 0.217 15 G HA3 -0.213 3.749 3.960 0.002 0.000 0.217 15 G C 1.012 175.907 174.900 -0.008 0.000 1.168 15 G CA 1.234 46.321 45.100 -0.023 0.000 0.771 15 G HN 0.908 nan 8.290 nan 0.000 0.551 16 E N 0.127 120.329 120.200 0.002 0.000 2.070 16 E HA -0.178 4.173 4.350 0.002 0.000 0.197 16 E C 2.687 179.311 176.600 0.041 0.000 1.004 16 E CA 0.941 57.351 56.400 0.016 0.000 0.805 16 E CB -0.077 29.632 29.700 0.015 0.000 0.744 16 E HN 0.397 nan 8.360 nan 0.000 0.451 17 R N -0.134 120.400 120.500 0.056 0.000 2.092 17 R HA -0.067 4.274 4.340 0.002 0.000 0.231 17 R C 2.480 178.798 176.300 0.030 0.000 1.119 17 R CA 1.165 57.322 56.100 0.094 0.000 0.970 17 R CB -0.208 30.183 30.300 0.152 0.000 0.864 17 R HN 0.285 nan 8.270 nan 0.000 0.440 18 I N 0.276 120.836 120.570 -0.016 0.000 2.179 18 I HA -0.296 3.875 4.170 0.002 0.000 0.242 18 I C 2.722 178.771 176.117 -0.113 0.000 1.088 18 I CA 1.268 62.518 61.300 -0.084 0.000 1.357 18 I CB -0.261 37.703 38.000 -0.060 0.000 1.051 18 I HN 0.111 nan 8.210 nan 0.000 0.409 19 R N 0.009 120.475 120.500 -0.058 0.000 2.105 19 R HA -0.276 4.066 4.340 0.002 0.000 0.239 19 R C 2.483 178.742 176.300 -0.069 0.000 1.135 19 R CA 1.946 58.010 56.100 -0.060 0.000 0.967 19 R CB -0.363 29.924 30.300 -0.022 0.000 0.861 19 R HN 0.414 nan 8.270 nan 0.000 0.442 20 H N -0.055 118.940 119.070 -0.126 0.000 2.321 20 H HA -0.123 4.434 4.556 0.002 0.000 0.300 20 H C 1.928 177.110 175.328 -0.244 0.000 1.087 20 H CA 2.105 58.069 56.048 -0.140 0.000 1.319 20 H CB -0.346 29.361 29.762 -0.091 0.000 1.379 20 H HN 0.126 nan 8.280 nan 0.000 0.501 21 V N 0.417 120.082 119.914 -0.414 0.000 2.343 21 V HA -0.163 3.958 4.120 0.002 0.000 0.247 21 V C 2.356 178.057 176.094 -0.656 0.000 1.051 21 V CA 2.046 63.897 62.300 -0.749 0.000 1.036 21 V CB -1.374 29.765 31.823 -1.140 0.000 0.654 21 V HN 0.624 nan 8.190 nan 0.000 0.451 22 A N 0.201 122.761 122.820 -0.433 0.000 1.917 22 A HA -0.302 4.019 4.320 0.002 0.000 0.219 22 A C 2.255 179.683 177.584 -0.259 0.000 1.182 22 A CA 2.542 54.399 52.037 -0.300 0.000 0.633 22 A CB -0.708 18.177 19.000 -0.193 0.000 0.819 22 A HN 0.675 nan 8.150 nan 0.000 0.448 23 K N -0.545 119.699 120.400 -0.261 0.000 2.002 23 K HA -0.060 4.262 4.320 0.002 0.000 0.209 23 K C 1.826 178.271 176.600 -0.258 0.000 1.048 23 K CA 1.622 57.777 56.287 -0.219 0.000 0.930 23 K CB -0.422 31.965 32.500 -0.189 0.000 0.714 23 K HN 0.530 nan 8.250 nan 0.000 0.438 24 I N 0.711 121.041 120.570 -0.399 0.000 2.145 24 I HA -0.360 3.811 4.170 0.002 0.000 0.244 24 I C 2.209 178.170 176.117 -0.260 0.000 1.075 24 I CA 1.320 62.384 61.300 -0.393 0.000 1.332 24 I CB -0.388 37.224 38.000 -0.646 0.000 1.033 24 I HN 0.001 nan 8.210 nan 0.000 0.410 25 V N 0.146 119.901 119.914 -0.265 0.000 2.307 25 V HA -0.272 3.849 4.120 0.002 0.000 0.245 25 V C 2.479 178.513 176.094 -0.099 0.000 1.045 25 V CA 2.462 64.674 62.300 -0.147 0.000 1.024 25 V CB -0.771 30.953 31.823 -0.166 0.000 0.651 25 V HN 0.463 nan 8.190 nan 0.000 0.449 26 T N -0.505 113.979 114.554 -0.117 0.000 2.720 26 T HA -0.265 4.086 4.350 0.002 0.000 0.268 26 T C 1.989 176.654 174.700 -0.058 0.000 1.037 26 T CA 1.881 63.934 62.100 -0.079 0.000 1.144 26 T CB -0.230 68.589 68.868 -0.083 0.000 0.864 26 T HN 0.406 nan 8.240 nan 0.000 0.444 27 K N 0.525 120.884 120.400 -0.069 0.000 2.097 27 K HA -0.124 4.197 4.320 0.002 0.000 0.206 27 K C 2.497 179.086 176.600 -0.018 0.000 1.049 27 K CA 1.216 57.478 56.287 -0.042 0.000 0.933 27 K CB -0.050 32.421 32.500 -0.049 0.000 0.717 27 K HN 0.016 nan 8.250 nan 0.000 0.442 28 R N 1.338 121.828 120.500 -0.016 0.000 2.115 28 R HA -0.020 4.321 4.340 0.002 0.000 0.230 28 R C 1.982 178.288 176.300 0.011 0.000 1.111 28 R CA 1.293 57.402 56.100 0.015 0.000 0.976 28 R CB -0.126 30.196 30.300 0.037 0.000 0.870 28 R HN -0.025 nan 8.270 nan 0.000 0.445 29 K N 0.565 120.963 120.400 -0.003 0.000 2.442 29 K HA -0.091 4.230 4.320 0.002 0.000 0.198 29 K C 1.205 177.804 176.600 -0.001 0.000 1.044 29 K CA 0.840 57.125 56.287 -0.002 0.000 0.948 29 K CB 0.141 32.634 32.500 -0.011 0.000 0.762 29 K HN 0.185 nan 8.250 nan 0.000 0.472 30 K N 0.500 120.899 120.400 -0.002 0.000 2.062 30 K HA -0.111 4.210 4.320 0.002 0.000 0.205 30 K C 1.812 178.415 176.600 0.006 0.000 1.051 30 K CA 1.158 57.445 56.287 0.000 0.000 0.941 30 K CB 0.093 32.593 32.500 -0.001 0.000 0.719 30 K HN 0.259 nan 8.250 nan 0.000 0.440 31 E N 0.931 121.138 120.200 0.011 0.000 2.013 31 E HA -0.078 4.273 4.350 0.002 0.000 0.194 31 E C 0.543 177.152 176.600 0.015 0.000 0.973 31 E CA 0.430 56.840 56.400 0.016 0.000 0.842 31 E CB -0.039 29.675 29.700 0.024 0.000 0.801 31 E HN 0.076 nan 8.360 nan 0.000 0.476 32 D N 0.356 120.768 120.400 0.019 0.000 2.348 32 D HA -0.039 4.602 4.640 0.002 0.000 0.253 32 D C -0.109 176.199 176.300 0.013 0.000 1.161 32 D CA 0.125 54.136 54.000 0.018 0.000 0.876 32 D CB 1.333 42.148 40.800 0.025 0.000 1.160 32 D HN 0.001 nan 8.370 nan 0.000 0.459 33 D N 1.885 122.290 120.400 0.009 0.000 2.323 33 D HA -0.074 4.567 4.640 0.002 0.000 0.209 33 D C -0.684 175.620 176.300 0.006 0.000 0.973 33 D CA 0.414 54.417 54.000 0.006 0.000 0.874 33 D CB 0.323 41.125 40.800 0.003 0.000 0.930 33 D HN 0.268 nan 8.370 nan 0.000 0.521 34 D N 0.120 120.525 120.400 0.009 0.000 2.427 34 D HA 0.271 4.912 4.640 0.002 0.000 0.226 34 D C -0.861 175.449 176.300 0.017 0.000 1.076 34 D CA -0.344 53.662 54.000 0.010 0.000 0.849 34 D CB 1.727 42.531 40.800 0.007 0.000 1.052 34 D HN -0.193 nan 8.370 nan 0.000 0.515 35 V N 2.487 122.412 119.914 0.019 0.000 2.531 35 V HA 0.463 4.585 4.120 0.002 0.000 0.301 35 V C -0.153 175.960 176.094 0.031 0.000 1.034 35 V CA -0.834 61.484 62.300 0.030 0.000 0.865 35 V CB 2.258 34.099 31.823 0.029 0.000 0.995 35 V HN 0.204 nan 8.190 nan 0.000 0.424 36 V N 5.310 125.249 119.914 0.043 0.000 2.448 36 V HA 0.518 4.639 4.120 0.002 0.000 0.295 36 V C -0.136 176.003 176.094 0.074 0.000 1.025 36 V CA -0.691 61.637 62.300 0.047 0.000 0.859 36 V CB 1.991 33.837 31.823 0.038 0.000 0.988 36 V HN 0.716 nan 8.190 nan 0.000 0.431 37 V N 6.329 126.294 119.914 0.085 0.000 2.539 37 V HA 0.762 4.883 4.120 0.002 0.000 0.292 37 V C -0.516 175.656 176.094 0.130 0.000 1.045 37 V CA -0.101 62.285 62.300 0.143 0.000 0.945 37 V CB 1.940 33.864 31.823 0.169 0.000 0.993 37 V HN 0.583 nan 8.190 nan 0.000 0.464 38 V N 6.210 126.223 119.914 0.165 0.000 2.448 38 V HA 0.579 4.700 4.120 0.002 0.000 0.295 38 V C -0.191 176.023 176.094 0.200 0.000 1.025 38 V CA -0.432 61.953 62.300 0.143 0.000 0.859 38 V CB 1.573 33.461 31.823 0.108 0.000 0.988 38 V HN 0.869 nan 8.190 nan 0.000 0.431 39 V N 4.464 124.479 119.914 0.168 0.000 2.735 39 V HA 0.640 4.761 4.120 0.002 0.000 0.310 39 V C 0.140 176.326 176.094 0.155 0.000 1.061 39 V CA -0.051 62.357 62.300 0.180 0.000 0.913 39 V CB 2.779 34.679 31.823 0.128 0.000 1.005 39 V HN 0.958 nan 8.190 nan 0.000 0.428 40 S N 3.889 119.682 115.700 0.155 0.000 2.672 40 S HA 0.744 5.215 4.470 0.002 0.000 0.276 40 S C 0.308 174.974 174.600 0.110 0.000 1.207 40 S CA -0.001 58.273 58.200 0.123 0.000 1.002 40 S CB 1.540 64.798 63.200 0.096 0.000 0.998 40 S HN 1.344 nan 8.310 nan 0.000 0.542 41 A N 2.080 124.957 122.820 0.096 0.000 2.583 41 A HA 0.139 4.460 4.320 0.002 0.000 0.231 41 A C 0.561 178.204 177.584 0.098 0.000 1.065 41 A CA 0.192 52.295 52.037 0.110 0.000 0.760 41 A CB -0.483 18.576 19.000 0.098 0.000 1.001 41 A HN 0.798 nan 8.150 nan 0.000 0.509 42 M N 1.913 121.578 119.600 0.108 0.000 2.247 42 M HA 0.044 4.525 4.480 0.002 0.000 0.318 42 M C 1.172 177.509 176.300 0.063 0.000 1.054 42 M CA 0.411 55.745 55.300 0.057 0.000 1.117 42 M CB -0.054 32.527 32.600 -0.032 0.000 1.515 42 M HN 0.879 nan 8.290 nan 0.000 0.442 43 S N 1.608 117.344 115.700 0.060 0.000 2.558 43 S HA 0.012 4.483 4.470 0.002 0.000 0.288 43 S C 0.628 175.273 174.600 0.075 0.000 1.318 43 S CA -0.448 57.790 58.200 0.064 0.000 1.056 43 S CB 0.714 63.955 63.200 0.069 0.000 0.853 43 S HN 0.828 nan 8.310 nan 0.000 0.505 44 E N -0.562 119.681 120.200 0.072 0.000 3.870 44 E HA -0.195 4.156 4.350 0.002 0.000 0.329 44 E C 1.019 177.711 176.600 0.152 0.000 0.702 44 E CA 1.162 57.618 56.400 0.094 0.000 1.174 44 E CB -2.381 27.379 29.700 0.100 0.000 1.619 44 E HN 0.561 nan 8.360 nan 0.000 0.441 45 V N 0.787 120.796 119.914 0.159 0.000 2.270 45 V HA -0.241 3.880 4.120 0.002 0.000 0.245 45 V C 2.412 178.631 176.094 0.209 0.000 1.043 45 V CA 2.604 65.040 62.300 0.226 0.000 1.014 45 V CB -0.746 31.203 31.823 0.211 0.000 0.645 45 V HN 0.320 nan 8.190 nan 0.000 0.447 46 T N 0.493 115.117 114.554 0.116 0.000 2.665 46 T HA -0.219 4.132 4.350 0.002 0.000 0.268 46 T C 1.835 176.580 174.700 0.074 0.000 1.035 46 T CA 1.794 63.937 62.100 0.070 0.000 1.151 46 T CB -0.466 68.357 68.868 -0.075 0.000 0.862 46 T HN 0.403 nan 8.240 nan 0.000 0.438 47 N N 1.491 120.225 118.700 0.056 0.000 2.104 47 N HA -0.056 4.686 4.740 0.002 0.000 0.190 47 N C 2.088 177.638 175.510 0.065 0.000 1.024 47 N CA 1.441 54.517 53.050 0.043 0.000 0.853 47 N CB -0.632 37.872 38.487 0.029 0.000 1.008 47 N HN 0.479 nan 8.380 nan 0.000 0.424 48 A N 0.769 123.675 122.820 0.142 0.000 1.930 48 A HA -0.011 4.310 4.320 0.002 0.000 0.217 48 A C 2.390 180.048 177.584 0.124 0.000 1.175 48 A CA 0.801 52.960 52.037 0.203 0.000 0.627 48 A CB -0.622 18.641 19.000 0.439 0.000 0.815 48 A HN 0.213 nan 8.150 nan 0.000 0.443 49 L N -0.573 120.756 121.223 0.177 0.000 2.093 49 L HA -0.141 4.200 4.340 0.002 0.000 0.208 49 L C 2.502 179.356 176.870 -0.027 0.000 1.085 49 L CA 0.835 55.715 54.840 0.065 0.000 0.755 49 L CB -0.461 41.718 42.059 0.199 0.000 0.904 49 L HN 0.242 nan 8.230 nan 0.000 0.435 50 V N -0.507 119.416 119.914 0.016 0.000 2.237 50 V HA -0.277 3.844 4.120 0.002 0.000 0.245 50 V C 2.482 178.546 176.094 -0.050 0.000 1.046 50 V CA 1.786 64.087 62.300 0.001 0.000 1.007 50 V CB -0.461 31.373 31.823 0.018 0.000 0.638 50 V HN 0.348 nan 8.190 nan 0.000 0.445 51 E N -0.231 119.931 120.200 -0.062 0.000 2.085 51 E HA -0.179 4.172 4.350 0.002 0.000 0.194 51 E C 2.004 178.511 176.600 -0.155 0.000 0.994 51 E CA 1.086 57.434 56.400 -0.087 0.000 0.801 51 E CB -0.403 29.256 29.700 -0.069 0.000 0.743 51 E HN 0.353 nan 8.360 nan 0.000 0.453 52 I N 0.231 120.630 120.570 -0.285 0.000 2.439 52 I HA -0.151 4.020 4.170 0.002 0.000 0.251 52 I C 1.755 177.702 176.117 -0.284 0.000 1.139 52 I CA 1.012 62.053 61.300 -0.431 0.000 1.438 52 I CB -0.741 36.604 38.000 -1.091 0.000 1.085 52 I HN -0.007 nan 8.210 nan 0.000 0.427 53 S N 0.401 115.980 115.700 -0.202 0.000 2.353 53 S HA -0.267 4.204 4.470 0.002 0.000 0.222 53 S C 1.842 176.395 174.600 -0.079 0.000 1.035 53 S CA 1.579 59.714 58.200 -0.108 0.000 1.025 53 S CB -0.216 62.955 63.200 -0.048 0.000 0.902 53 S HN 0.425 nan 8.310 nan 0.000 0.440 54 Q N 0.996 120.755 119.800 -0.068 0.000 2.079 54 Q HA -0.011 4.330 4.340 0.002 0.000 0.200 54 Q C 1.803 177.772 176.000 -0.053 0.000 0.974 54 Q CA 1.296 57.071 55.803 -0.047 0.000 0.840 54 Q CB -0.252 28.465 28.738 -0.036 0.000 0.898 54 Q HN 0.322 nan 8.270 nan 0.000 0.430 55 Q N -1.106 118.648 119.800 -0.075 0.000 2.515 55 Q HA 0.117 4.458 4.340 0.002 0.000 0.212 55 Q C 1.027 176.988 176.000 -0.065 0.000 0.970 55 Q CA 0.852 56.614 55.803 -0.068 0.000 0.941 55 Q CB 0.252 28.942 28.738 -0.080 0.000 0.998 55 Q HN 0.434 nan 8.270 nan 0.000 0.518 56 A N -0.214 122.563 122.820 -0.072 0.000 1.963 56 A HA 0.024 4.345 4.320 0.002 0.000 0.207 56 A C 1.883 179.451 177.584 -0.027 0.000 1.243 56 A CA 0.184 52.188 52.037 -0.056 0.000 0.728 56 A CB -0.202 18.751 19.000 -0.078 0.000 0.895 56 A HN 0.296 nan 8.150 nan 0.000 0.467 57 L N 0.779 121.986 121.223 -0.027 0.000 1.961 57 L HA -0.003 4.338 4.340 0.002 0.000 0.210 57 L C 0.097 176.963 176.870 -0.006 0.000 1.072 57 L CA 1.687 56.520 54.840 -0.012 0.000 0.749 57 L CB -0.661 41.390 42.059 -0.013 0.000 0.889 57 L HN 0.305 nan 8.230 nan 0.000 0.432 58 D N -0.400 119.993 120.400 -0.011 0.000 2.344 58 D HA 0.204 4.846 4.640 0.002 0.000 0.244 58 D C 0.305 176.600 176.300 -0.009 0.000 1.134 58 D CA 0.161 54.156 54.000 -0.008 0.000 0.930 58 D CB 1.098 41.892 40.800 -0.010 0.000 1.175 58 D HN 0.015 nan 8.370 nan 0.000 0.437 59 V N 0.795 120.707 119.914 -0.003 0.000 5.957 59 V HA -0.311 3.810 4.120 0.002 0.000 0.225 59 V C 0.153 176.249 176.094 0.003 0.000 0.661 59 V CA 0.728 63.027 62.300 -0.002 0.000 0.571 59 V CB -1.864 29.954 31.823 -0.009 0.000 0.361 59 V HN 0.543 nan 8.190 nan 0.000 0.495 60 R N 2.014 122.523 120.500 0.016 0.000 2.399 60 R HA 0.444 4.786 4.340 0.002 0.000 0.324 60 R C 0.116 176.441 176.300 0.042 0.000 1.030 60 R CA 0.205 56.325 56.100 0.034 0.000 0.984 60 R CB 0.259 30.596 30.300 0.062 0.000 0.961 60 R HN 0.483 nan 8.270 nan 0.000 0.433 61 D N 4.067 124.486 120.400 0.031 0.000 2.330 61 D HA 0.110 4.751 4.640 0.002 0.000 0.249 61 D C 0.792 177.110 176.300 0.030 0.000 1.306 61 D CA -0.381 53.639 54.000 0.033 0.000 0.956 61 D CB 0.711 41.521 40.800 0.017 0.000 1.261 61 D HN 0.181 nan 8.370 nan 0.000 0.544 62 I N 1.703 122.304 120.570 0.053 0.000 2.335 62 I HA -0.177 3.994 4.170 0.002 0.000 0.251 62 I C 2.269 178.402 176.117 0.026 0.000 1.129 62 I CA 0.867 62.186 61.300 0.031 0.000 1.402 62 I CB -1.425 36.619 38.000 0.073 0.000 1.069 62 I HN 0.346 nan 8.210 nan 0.000 0.424 63 A N 1.740 124.581 122.820 0.035 0.000 1.929 63 A HA -0.197 4.124 4.320 0.002 0.000 0.216 63 A C 2.373 179.978 177.584 0.035 0.000 1.176 63 A CA 1.586 53.642 52.037 0.032 0.000 0.628 63 A CB -0.457 18.562 19.000 0.031 0.000 0.816 63 A HN 0.536 nan 8.150 nan 0.000 0.444 64 K N -0.364 120.054 120.400 0.030 0.000 2.217 64 K HA 0.012 4.333 4.320 0.002 0.000 0.202 64 K C 1.429 178.062 176.600 0.057 0.000 1.051 64 K CA 1.448 57.755 56.287 0.033 0.000 0.952 64 K CB -0.371 32.136 32.500 0.013 0.000 0.736 64 K HN 0.115 nan 8.250 nan 0.000 0.453 65 V N 1.730 121.669 119.914 0.041 0.000 2.270 65 V HA -0.149 3.972 4.120 0.002 0.000 0.245 65 V C 2.603 178.773 176.094 0.126 0.000 1.043 65 V CA 2.127 64.465 62.300 0.063 0.000 1.014 65 V CB -1.078 30.745 31.823 -0.000 0.000 0.645 65 V HN 0.678 nan 8.190 nan 0.000 0.447 66 G N -0.281 108.560 108.800 0.068 0.000 2.469 66 G HA2 -0.287 3.674 3.960 0.002 0.000 0.220 66 G HA3 -0.287 3.674 3.960 0.002 0.000 0.220 66 G C 1.240 176.182 174.900 0.069 0.000 1.136 66 G CA 1.176 46.309 45.100 0.054 0.000 0.759 66 G HN 0.505 nan 8.290 nan 0.000 0.562 67 D N -0.060 120.392 120.400 0.086 0.000 2.117 67 D HA -0.107 4.534 4.640 0.002 0.000 0.197 67 D C 1.969 178.354 176.300 0.141 0.000 0.987 67 D CA 0.588 54.642 54.000 0.090 0.000 0.829 67 D CB -0.438 40.407 40.800 0.074 0.000 0.961 67 D HN 0.331 nan 8.370 nan 0.000 0.460 68 F N 1.143 121.116 119.950 0.037 0.000 2.126 68 F HA -0.190 4.338 4.527 0.002 0.000 0.299 68 F C 2.032 177.903 175.800 0.118 0.000 1.096 68 F CA 0.930 58.982 58.000 0.086 0.000 1.255 68 F CB -0.210 38.811 39.000 0.034 0.000 0.997 68 F HN -0.173 nan 8.300 nan 0.000 0.479 69 I N 0.804 121.389 120.570 0.024 0.000 2.226 69 I HA -0.274 3.897 4.170 0.002 0.000 0.245 69 I C 2.424 178.431 176.117 -0.183 0.000 1.100 69 I CA 1.315 62.535 61.300 -0.133 0.000 1.374 69 I CB -0.709 37.273 38.000 -0.030 0.000 1.057 69 I HN 0.010 nan 8.210 nan 0.000 0.413 70 K N -0.243 120.108 120.400 -0.082 0.000 2.032 70 K HA -0.220 4.101 4.320 0.002 0.000 0.209 70 K C 2.243 178.782 176.600 -0.103 0.000 1.048 70 K CA 1.704 57.944 56.287 -0.078 0.000 0.927 70 K CB -0.838 31.659 32.500 -0.005 0.000 0.712 70 K HN 0.280 nan 8.250 nan 0.000 0.441 71 F N 1.841 121.672 119.950 -0.198 0.000 2.069 71 F HA -0.238 4.290 4.527 0.002 0.000 0.298 71 F C 2.090 177.736 175.800 -0.256 0.000 1.113 71 F CA 1.346 59.225 58.000 -0.201 0.000 1.214 71 F CB -0.340 38.551 39.000 -0.180 0.000 0.978 71 F HN -0.090 nan 8.300 nan 0.000 0.474 72 I N 0.626 120.837 120.570 -0.598 0.000 2.226 72 I HA -0.280 3.891 4.170 0.002 0.000 0.245 72 I C 2.644 178.535 176.117 -0.376 0.000 1.100 72 I CA 1.536 62.482 61.300 -0.590 0.000 1.374 72 I CB -0.990 36.624 38.000 -0.643 0.000 1.057 72 I HN 0.275 nan 8.210 nan 0.000 0.413 73 R N 0.515 120.761 120.500 -0.423 0.000 2.070 73 R HA -0.178 4.163 4.340 0.002 0.000 0.233 73 R C 2.118 178.059 176.300 -0.599 0.000 1.137 73 R CA 1.378 57.144 56.100 -0.557 0.000 0.945 73 R CB 0.060 30.022 30.300 -0.563 0.000 0.845 73 R HN 0.275 nan 8.270 nan 0.000 0.430 74 E N 0.631 120.598 120.200 -0.388 0.000 2.072 74 E HA -0.191 4.160 4.350 0.002 0.000 0.190 74 E C 1.785 178.269 176.600 -0.193 0.000 0.982 74 E CA 0.893 57.176 56.400 -0.196 0.000 0.803 74 E CB -0.187 29.457 29.700 -0.093 0.000 0.755 74 E HN 0.329 nan 8.360 nan 0.000 0.453 75 K N 0.404 120.578 120.400 -0.377 0.000 2.044 75 K HA -0.228 4.093 4.320 0.002 0.000 0.210 75 K C 1.882 178.257 176.600 -0.374 0.000 1.049 75 K CA 1.788 57.806 56.287 -0.449 0.000 0.927 75 K CB -0.155 31.880 32.500 -0.775 0.000 0.713 75 K HN 0.175 nan 8.250 nan 0.000 0.443 76 H N -1.592 117.332 119.070 -0.244 0.000 2.436 76 H HA -0.033 4.524 4.556 0.002 0.000 0.294 76 H C 1.723 177.061 175.328 0.016 0.000 1.048 76 H CA 1.390 57.362 56.048 -0.125 0.000 1.353 76 H CB -0.063 29.609 29.762 -0.150 0.000 1.414 76 H HN 0.193 nan 8.280 nan 0.000 0.536 77 Y N 1.343 121.642 120.300 -0.002 0.000 2.128 77 Y HA -0.218 4.333 4.550 0.002 0.000 0.284 77 Y C 2.496 178.372 175.900 -0.040 0.000 1.154 77 Y CA 1.272 59.358 58.100 -0.022 0.000 1.149 77 Y CB -0.531 37.908 38.460 -0.034 0.000 0.976 77 Y HN 0.149 nan 8.280 nan 0.000 0.505 78 K N -0.128 120.336 120.400 0.107 0.000 2.097 78 K HA -0.124 4.197 4.320 0.002 0.000 0.206 78 K C 2.237 178.834 176.600 -0.006 0.000 1.049 78 K CA 1.003 57.303 56.287 0.023 0.000 0.933 78 K CB -0.143 32.345 32.500 -0.019 0.000 0.717 78 K HN 0.211 nan 8.250 nan 0.000 0.442 79 A N 1.309 124.111 122.820 -0.030 0.000 1.877 79 A HA -0.131 4.190 4.320 0.002 0.000 0.216 79 A C 2.044 179.628 177.584 0.000 0.000 1.186 79 A CA 1.370 53.382 52.037 -0.041 0.000 0.620 79 A CB -0.531 18.411 19.000 -0.096 0.000 0.822 79 A HN 0.307 nan 8.150 nan 0.000 0.443 80 I N -0.808 119.784 120.570 0.038 0.000 2.179 80 I HA -0.245 3.926 4.170 0.002 0.000 0.242 80 I C 2.566 178.687 176.117 0.007 0.000 1.088 80 I CA 1.766 63.085 61.300 0.033 0.000 1.357 80 I CB -0.370 37.666 38.000 0.060 0.000 1.051 80 I HN 0.294 nan 8.210 nan 0.000 0.409 81 E N 1.178 121.381 120.200 0.006 0.000 2.118 81 E HA -0.234 4.117 4.350 0.002 0.000 0.195 81 E C 1.888 178.481 176.600 -0.012 0.000 0.992 81 E CA 1.545 57.938 56.400 -0.012 0.000 0.804 81 E CB -0.024 29.669 29.700 -0.012 0.000 0.741 81 E HN 0.483 nan 8.360 nan 0.000 0.458 82 E N -1.609 118.585 120.200 -0.010 0.000 2.400 82 E HA 0.150 4.502 4.350 0.002 0.000 0.195 82 E C 1.430 178.023 176.600 -0.012 0.000 1.012 82 E CA 0.479 56.873 56.400 -0.012 0.000 0.875 82 E CB 0.446 30.139 29.700 -0.012 0.000 0.859 82 E HN 0.251 nan 8.360 nan 0.000 0.498 83 A N 0.670 123.482 122.820 -0.014 0.000 2.063 83 A HA 0.218 4.539 4.320 0.002 0.000 0.211 83 A C 0.964 178.535 177.584 -0.022 0.000 1.177 83 A CA 0.144 52.170 52.037 -0.019 0.000 0.759 83 A CB 0.404 19.390 19.000 -0.024 0.000 0.857 83 A HN 0.024 nan 8.150 nan 0.000 0.468 84 I N -0.499 120.060 120.570 -0.018 0.000 2.474 84 I HA 0.275 4.447 4.170 0.002 0.000 0.294 84 I C 0.619 176.725 176.117 -0.019 0.000 1.005 84 I CA -0.514 60.774 61.300 -0.020 0.000 1.113 84 I CB 2.246 40.235 38.000 -0.017 0.000 1.289 84 I HN 0.047 nan 8.210 nan 0.000 0.436 85 K N 1.852 122.240 120.400 -0.019 0.000 2.214 85 K HA 0.085 4.406 4.320 0.002 0.000 0.201 85 K C 0.932 177.521 176.600 -0.019 0.000 1.049 85 K CA 0.375 56.651 56.287 -0.018 0.000 0.978 85 K CB 0.319 32.809 32.500 -0.016 0.000 0.842 85 K HN 0.572 nan 8.250 nan 0.000 0.474 86 S N 2.153 117.841 115.700 -0.018 0.000 2.515 86 S HA -0.023 4.448 4.470 0.002 0.000 0.285 86 S C 1.017 175.605 174.600 -0.019 0.000 1.265 86 S CA -0.267 57.922 58.200 -0.018 0.000 1.079 86 S CB 0.487 63.677 63.200 -0.017 0.000 0.877 86 S HN 0.096 nan 8.310 nan 0.000 0.493 87 E N 3.638 123.825 120.200 -0.020 0.000 2.204 87 E HA -0.131 4.220 4.350 0.002 0.000 0.194 87 E C 1.831 178.417 176.600 -0.023 0.000 0.989 87 E CA 1.014 57.399 56.400 -0.024 0.000 0.824 87 E CB 0.013 29.698 29.700 -0.025 0.000 0.756 87 E HN 0.901 nan 8.360 nan 0.000 0.477 88 E N 0.652 120.841 120.200 -0.018 0.000 2.158 88 E HA -0.075 4.276 4.350 0.002 0.000 0.191 88 E C 2.294 178.886 176.600 -0.014 0.000 0.982 88 E CA 0.431 56.822 56.400 -0.016 0.000 0.823 88 E CB -0.418 29.274 29.700 -0.013 0.000 0.766 88 E HN 0.290 nan 8.360 nan 0.000 0.468 89 I N 1.460 122.022 120.570 -0.014 0.000 2.202 89 I HA -0.228 3.943 4.170 0.002 0.000 0.242 89 I C 2.501 178.612 176.117 -0.010 0.000 1.091 89 I CA 1.208 62.501 61.300 -0.011 0.000 1.368 89 I CB -0.203 37.789 38.000 -0.013 0.000 1.058 89 I HN -0.027 nan 8.210 nan 0.000 0.410 90 K N 0.503 120.894 120.400 -0.016 0.000 2.074 90 K HA -0.282 4.039 4.320 0.002 0.000 0.209 90 K C 2.027 178.614 176.600 -0.022 0.000 1.048 90 K CA 1.862 58.138 56.287 -0.019 0.000 0.926 90 K CB -0.149 32.333 32.500 -0.030 0.000 0.713 90 K HN 0.180 nan 8.250 nan 0.000 0.444 91 E N 1.239 121.424 120.200 -0.025 0.000 2.038 91 E HA -0.243 4.108 4.350 0.002 0.000 0.195 91 E C 1.806 178.400 176.600 -0.010 0.000 1.000 91 E CA 2.041 58.426 56.400 -0.025 0.000 0.803 91 E CB 0.001 29.687 29.700 -0.023 0.000 0.750 91 E HN 0.460 nan 8.360 nan 0.000 0.448 92 E N -0.506 119.692 120.200 -0.004 0.000 2.152 92 E HA -0.105 4.246 4.350 0.002 0.000 0.192 92 E C 2.016 178.625 176.600 0.014 0.000 0.983 92 E CA 1.223 57.626 56.400 0.005 0.000 0.818 92 E CB -0.102 29.600 29.700 0.003 0.000 0.758 92 E HN 0.182 nan 8.360 nan 0.000 0.467 93 V N 1.758 121.681 119.914 0.015 0.000 2.379 93 V HA -0.207 3.914 4.120 0.002 0.000 0.245 93 V C 2.565 178.688 176.094 0.048 0.000 1.044 93 V CA 1.938 64.254 62.300 0.027 0.000 1.036 93 V CB -0.618 31.220 31.823 0.025 0.000 0.664 93 V HN 0.271 nan 8.190 nan 0.000 0.453 94 K N 0.126 120.554 120.400 0.048 0.000 2.103 94 K HA -0.242 4.080 4.320 0.002 0.000 0.207 94 K C 2.357 179.011 176.600 0.089 0.000 1.048 94 K CA 1.323 57.661 56.287 0.086 0.000 0.930 94 K CB -0.095 32.410 32.500 0.009 0.000 0.716 94 K HN 0.206 nan 8.250 nan 0.000 0.444 95 K N 1.058 121.488 120.400 0.049 0.000 2.026 95 K HA -0.115 4.206 4.320 0.002 0.000 0.208 95 K C 2.129 178.758 176.600 0.050 0.000 1.048 95 K CA 1.298 57.612 56.287 0.045 0.000 0.929 95 K CB -0.334 32.183 32.500 0.027 0.000 0.713 95 K HN 0.196 nan 8.250 nan 0.000 0.439 96 I N 0.769 121.366 120.570 0.044 0.000 2.163 96 I HA -0.318 3.854 4.170 0.002 0.000 0.243 96 I C 2.162 178.306 176.117 0.045 0.000 1.085 96 I CA 0.868 62.194 61.300 0.043 0.000 1.347 96 I CB -0.228 37.793 38.000 0.035 0.000 1.044 96 I HN 0.045 nan 8.210 nan 0.000 0.408 97 I N 0.597 121.195 120.570 0.048 0.000 2.179 97 I HA -0.299 3.872 4.170 0.002 0.000 0.242 97 I C 2.113 178.234 176.117 0.007 0.000 1.088 97 I CA 1.645 62.956 61.300 0.019 0.000 1.357 97 I CB -0.765 37.260 38.000 0.042 0.000 1.051 97 I HN 0.207 nan 8.210 nan 0.000 0.409 98 D N -0.025 120.409 120.400 0.056 0.000 2.123 98 D HA -0.133 4.508 4.640 0.002 0.000 0.196 98 D C 2.369 178.686 176.300 0.027 0.000 0.992 98 D CA 1.469 55.496 54.000 0.045 0.000 0.833 98 D CB -0.188 40.669 40.800 0.095 0.000 0.954 98 D HN 0.239 nan 8.370 nan 0.000 0.455 99 S N 0.687 116.414 115.700 0.045 0.000 2.359 99 S HA -0.139 4.332 4.470 0.002 0.000 0.224 99 S C 1.916 176.564 174.600 0.079 0.000 1.035 99 S CA 0.849 59.084 58.200 0.058 0.000 1.018 99 S CB 0.032 63.271 63.200 0.065 0.000 0.876 99 S HN 0.209 nan 8.310 nan 0.000 0.448 100 R N 1.082 121.636 120.500 0.088 0.000 2.073 100 R HA 0.072 4.414 4.340 0.002 0.000 0.234 100 R C 2.231 178.525 176.300 -0.010 0.000 1.134 100 R CA 1.093 57.296 56.100 0.173 0.000 0.952 100 R CB -1.139 29.265 30.300 0.174 0.000 0.850 100 R HN 0.455 nan 8.270 nan 0.000 0.433 101 I N 0.824 121.335 120.570 -0.099 0.000 2.202 101 I HA -0.226 3.945 4.170 0.002 0.000 0.242 101 I C 2.583 178.603 176.117 -0.162 0.000 1.091 101 I CA 1.107 62.289 61.300 -0.197 0.000 1.368 101 I CB -0.375 37.510 38.000 -0.193 0.000 1.058 101 I HN 0.255 nan 8.210 nan 0.000 0.410 102 E N 1.099 121.253 120.200 -0.076 0.000 2.086 102 E HA -0.311 4.040 4.350 0.002 0.000 0.200 102 E C 2.039 178.612 176.600 -0.045 0.000 1.012 102 E CA 2.017 58.392 56.400 -0.041 0.000 0.812 102 E CB 0.012 29.713 29.700 0.003 0.000 0.743 102 E HN 0.528 nan 8.360 nan 0.000 0.453 103 E N 0.491 120.683 120.200 -0.013 0.000 2.051 103 E HA -0.180 4.171 4.350 0.002 0.000 0.192 103 E C 2.205 178.727 176.600 -0.129 0.000 0.991 103 E CA 0.832 57.271 56.400 0.065 0.000 0.799 103 E CB -0.209 29.689 29.700 0.330 0.000 0.748 103 E HN 0.258 nan 8.360 nan 0.000 0.449 104 L N 1.549 122.394 121.223 -0.630 0.000 2.042 104 L HA -0.224 4.117 4.340 0.002 0.000 0.210 104 L C 2.232 178.910 176.870 -0.320 0.000 1.076 104 L CA 1.917 56.208 54.840 -0.915 0.000 0.749 104 L CB -0.482 40.845 42.059 -1.220 0.000 0.893 104 L HN 0.229 nan 8.230 nan 0.000 0.432 105 E N -0.042 120.033 120.200 -0.207 0.000 2.051 105 E HA -0.251 4.100 4.350 0.002 0.000 0.192 105 E C 2.158 178.701 176.600 -0.095 0.000 0.991 105 E CA 1.254 57.591 56.400 -0.105 0.000 0.799 105 E CB 0.075 29.727 29.700 -0.079 0.000 0.748 105 E HN 0.465 nan 8.360 nan 0.000 0.449 106 K N 0.100 120.455 120.400 -0.075 0.000 2.009 106 K HA -0.163 4.158 4.320 0.002 0.000 0.210 106 K C 2.220 178.787 176.600 -0.056 0.000 1.049 106 K CA 1.630 57.881 56.287 -0.059 0.000 0.929 106 K CB -0.241 32.252 32.500 -0.012 0.000 0.714 106 K HN 0.085 nan 8.250 nan 0.000 0.440 107 V N 2.129 122.044 119.914 0.002 0.000 2.287 107 V HA -0.265 3.856 4.120 0.002 0.000 0.248 107 V C 2.353 178.433 176.094 -0.023 0.000 1.053 107 V CA 1.697 64.022 62.300 0.041 0.000 1.027 107 V CB -0.510 31.432 31.823 0.198 0.000 0.646 107 V HN 0.284 nan 8.190 nan 0.000 0.447 108 L N -0.827 120.362 121.223 -0.057 0.000 2.056 108 L HA -0.156 4.186 4.340 0.002 0.000 0.207 108 L C 2.399 179.193 176.870 -0.126 0.000 1.078 108 L CA 1.610 56.401 54.840 -0.082 0.000 0.749 108 L CB -0.461 41.548 42.059 -0.084 0.000 0.901 108 L HN 0.267 nan 8.230 nan 0.000 0.433 109 I N -0.258 120.199 120.570 -0.188 0.000 2.264 109 I HA -0.231 3.940 4.170 0.002 0.000 0.248 109 I C 2.590 178.461 176.117 -0.410 0.000 1.111 109 I CA 1.340 62.414 61.300 -0.377 0.000 1.382 109 I CB -0.826 36.889 38.000 -0.474 0.000 1.060 109 I HN 0.286 nan 8.210 nan 0.000 0.418 110 G N 0.685 109.353 108.800 -0.220 0.000 2.511 110 G HA2 -0.298 3.663 3.960 0.002 0.000 0.216 110 G HA3 -0.298 3.663 3.960 0.002 0.000 0.216 110 G C 1.811 176.693 174.900 -0.030 0.000 1.218 110 G CA 1.235 46.277 45.100 -0.097 0.000 0.788 110 G HN 0.351 nan 8.290 nan 0.000 0.560 111 V N 1.139 121.033 119.914 -0.034 0.000 2.469 111 V HA -0.051 4.070 4.120 0.002 0.000 0.251 111 V C 2.913 179.011 176.094 0.007 0.000 1.064 111 V CA 2.619 64.912 62.300 -0.012 0.000 1.066 111 V CB -0.798 31.014 31.823 -0.019 0.000 0.667 111 V HN 0.490 nan 8.190 nan 0.000 0.461 112 A N -0.971 121.844 122.820 -0.008 0.000 1.873 112 A HA -0.120 4.201 4.320 0.002 0.000 0.215 112 A C 2.125 179.826 177.584 0.194 0.000 1.186 112 A CA 1.948 54.016 52.037 0.052 0.000 0.616 112 A CB -0.900 18.108 19.000 0.013 0.000 0.823 112 A HN 0.657 nan 8.150 nan 0.000 0.442 113 Y N -0.983 119.310 120.300 -0.011 0.000 2.163 113 Y HA -0.056 4.495 4.550 0.002 0.000 0.288 113 Y C 2.127 178.020 175.900 -0.012 0.000 1.136 113 Y CA 0.772 58.866 58.100 -0.010 0.000 1.147 113 Y CB -0.623 37.832 38.460 -0.008 0.000 0.987 113 Y HN 0.182 nan 8.280 nan 0.000 0.509 114 L N -0.925 120.390 121.223 0.153 0.000 2.446 114 L HA 0.205 4.546 4.340 0.002 0.000 0.219 114 L C 1.573 178.468 176.870 0.041 0.000 1.116 114 L CA 1.121 56.002 54.840 0.069 0.000 0.844 114 L CB -1.112 40.974 42.059 0.046 0.000 0.970 114 L HN 0.348 nan 8.230 nan 0.000 0.457 115 G N 0.703 109.531 108.800 0.047 0.000 2.295 115 G HA2 -0.283 3.678 3.960 0.002 0.000 0.287 115 G HA3 -0.283 3.678 3.960 0.002 0.000 0.287 115 G C 0.185 175.091 174.900 0.011 0.000 1.055 115 G CA 0.323 45.438 45.100 0.025 0.000 0.922 115 G HN 0.411 nan 8.290 nan 0.000 0.503 116 E N -1.351 118.852 120.200 0.006 0.000 2.292 116 E HA 0.607 4.958 4.350 0.002 0.000 0.272 116 E C -0.990 175.602 176.600 -0.015 0.000 0.881 116 E CA -1.036 55.360 56.400 -0.007 0.000 0.754 116 E CB 2.119 31.812 29.700 -0.012 0.000 1.201 116 E HN 0.207 nan 8.360 nan 0.000 0.425 117 L N 3.144 124.356 121.223 -0.018 0.000 2.492 117 L HA 0.278 4.620 4.340 0.002 0.000 0.258 117 L C -0.541 176.309 176.870 -0.033 0.000 1.028 117 L CA -0.226 54.600 54.840 -0.024 0.000 0.900 117 L CB 1.057 43.108 42.059 -0.014 0.000 1.191 117 L HN 0.578 nan 8.230 nan 0.000 0.459 118 T N 1.885 116.402 114.554 -0.062 0.000 2.860 118 T HA 0.298 4.649 4.350 0.002 0.000 0.299 118 T C -1.874 172.764 174.700 -0.104 0.000 1.045 118 T CA -1.187 60.861 62.100 -0.087 0.000 1.071 118 T CB 0.430 69.213 68.868 -0.141 0.000 0.985 118 T HN 0.359 nan 8.240 nan 0.000 0.537 119 P HA -0.096 nan 4.420 nan 0.000 0.216 119 P C 1.583 178.728 177.300 -0.258 0.000 1.150 119 P CA 0.943 64.019 63.100 -0.039 0.000 0.837 119 P CB 0.061 31.830 31.700 0.116 0.000 0.786 120 K N -0.368 119.586 120.400 -0.742 0.000 2.063 120 K HA -0.137 4.184 4.320 0.002 0.000 0.208 120 K C 2.211 178.517 176.600 -0.491 0.000 1.048 120 K CA 1.698 57.194 56.287 -1.318 0.000 0.928 120 K CB -0.521 31.158 32.500 -1.369 0.000 0.713 120 K HN -0.023 nan 8.250 nan 0.000 0.442 121 S N 0.288 115.821 115.700 -0.278 0.000 2.368 121 S HA -0.036 4.435 4.470 0.002 0.000 0.224 121 S C 1.918 176.530 174.600 0.021 0.000 1.029 121 S CA 0.776 58.925 58.200 -0.086 0.000 0.988 121 S CB -0.079 63.077 63.200 -0.073 0.000 0.838 121 S HN 0.328 nan 8.310 nan 0.000 0.462 122 R N 0.653 121.147 120.500 -0.010 0.000 2.096 122 R HA -0.123 4.218 4.340 0.002 0.000 0.240 122 R C 1.850 178.203 176.300 0.089 0.000 1.139 122 R CA 1.910 58.038 56.100 0.047 0.000 0.952 122 R CB -0.453 29.875 30.300 0.045 0.000 0.854 122 R HN 0.329 nan 8.270 nan 0.000 0.436 123 D N -0.743 119.699 120.400 0.070 0.000 2.117 123 D HA -0.185 4.456 4.640 0.002 0.000 0.197 123 D C 1.558 177.925 176.300 0.112 0.000 0.987 123 D CA 1.030 55.092 54.000 0.104 0.000 0.829 123 D CB -0.232 40.682 40.800 0.189 0.000 0.961 123 D HN 0.200 nan 8.370 nan 0.000 0.460 124 Y N 0.804 121.105 120.300 0.001 0.000 2.181 124 Y HA -0.124 4.427 4.550 0.002 0.000 0.288 124 Y C 2.052 178.044 175.900 0.153 0.000 1.146 124 Y CA 1.184 59.295 58.100 0.019 0.000 1.164 124 Y CB -0.283 38.189 38.460 0.019 0.000 0.982 124 Y HN -0.045 nan 8.280 nan 0.000 0.515 125 I N -0.651 120.051 120.570 0.219 0.000 2.202 125 I HA -0.328 3.843 4.170 0.002 0.000 0.242 125 I C 2.350 178.627 176.117 0.266 0.000 1.091 125 I CA 1.186 62.651 61.300 0.275 0.000 1.368 125 I CB -0.480 37.620 38.000 0.166 0.000 1.058 125 I HN 0.185 nan 8.210 nan 0.000 0.410 126 L N 0.441 121.785 121.223 0.201 0.000 2.079 126 L HA -0.229 4.112 4.340 0.002 0.000 0.210 126 L C 2.778 179.823 176.870 0.292 0.000 1.081 126 L CA 1.801 56.804 54.840 0.272 0.000 0.752 126 L CB -0.739 41.527 42.059 0.345 0.000 0.896 126 L HN 0.420 nan 8.230 nan 0.000 0.433 127 S N -0.526 115.237 115.700 0.104 0.000 2.442 127 S HA -0.178 4.294 4.470 0.002 0.000 0.236 127 S C 1.762 176.322 174.600 -0.065 0.000 1.007 127 S CA 0.811 59.005 58.200 -0.011 0.000 0.965 127 S CB -0.765 62.302 63.200 -0.221 0.000 0.773 127 S HN 0.299 nan 8.310 nan 0.000 0.504 128 F N 2.829 122.749 119.950 -0.049 0.000 2.333 128 F HA 0.129 4.657 4.527 0.002 0.000 0.300 128 F C 2.596 178.385 175.800 -0.018 0.000 1.083 128 F CA 0.535 58.489 58.000 -0.077 0.000 1.395 128 F CB -0.967 37.972 39.000 -0.102 0.000 1.056 128 F HN 0.373 nan 8.300 nan 0.000 0.529 129 G N -0.168 108.761 108.800 0.214 0.000 2.480 129 G HA2 -0.269 3.692 3.960 0.002 0.000 0.216 129 G HA3 -0.269 3.692 3.960 0.002 0.000 0.216 129 G C 1.523 176.507 174.900 0.141 0.000 1.200 129 G CA 0.906 46.112 45.100 0.177 0.000 0.782 129 G HN 0.245 nan 8.290 nan 0.000 0.554 130 E N 0.206 120.495 120.200 0.148 0.000 2.150 130 E HA 0.013 4.364 4.350 0.002 0.000 0.193 130 E C 2.644 179.285 176.600 0.070 0.000 0.985 130 E CA 0.530 57.005 56.400 0.125 0.000 0.814 130 E CB -0.117 29.683 29.700 0.167 0.000 0.752 130 E HN 0.357 nan 8.360 nan 0.000 0.466 131 R N -0.295 120.220 120.500 0.025 0.000 2.280 131 R HA 0.043 4.384 4.340 0.002 0.000 0.207 131 R C 1.726 178.031 176.300 0.008 0.000 1.043 131 R CA 0.544 56.636 56.100 -0.014 0.000 1.006 131 R CB 0.002 30.231 30.300 -0.119 0.000 0.885 131 R HN 0.189 nan 8.270 nan 0.000 0.467 132 L N -0.670 120.555 121.223 0.003 0.000 2.357 132 L HA 0.011 4.352 4.340 0.002 0.000 0.211 132 L C 2.267 179.161 176.870 0.040 0.000 1.075 132 L CA 0.705 55.495 54.840 -0.085 0.000 0.830 132 L CB -0.040 41.771 42.059 -0.414 0.000 0.996 132 L HN 0.198 nan 8.230 nan 0.000 0.467 133 S N -0.843 114.922 115.700 0.109 0.000 2.388 133 S HA -0.114 4.357 4.470 0.002 0.000 0.223 133 S C 2.173 176.817 174.600 0.073 0.000 1.034 133 S CA 0.688 58.968 58.200 0.133 0.000 0.963 133 S CB -0.423 62.856 63.200 0.132 0.000 0.827 133 S HN 0.420 nan 8.310 nan 0.000 0.481 134 S N 3.836 119.572 115.700 0.060 0.000 2.365 134 S HA -0.049 4.422 4.470 0.002 0.000 0.225 134 S C -0.745 173.870 174.600 0.025 0.000 1.039 134 S CA 1.469 59.693 58.200 0.040 0.000 1.033 134 S CB -2.254 60.971 63.200 0.040 0.000 0.887 134 S HN 0.471 nan 8.310 nan 0.000 0.447 135 P HA 0.112 nan 4.420 nan 0.000 0.221 135 P C 1.369 178.681 177.300 0.020 0.000 1.150 135 P CA 0.717 63.830 63.100 0.022 0.000 0.800 135 P CB -0.188 31.527 31.700 0.026 0.000 0.787 136 I N -1.305 119.285 120.570 0.033 0.000 2.163 136 I HA -0.194 3.977 4.170 0.002 0.000 0.240 136 I C 2.217 178.330 176.117 -0.007 0.000 1.081 136 I CA 1.011 62.327 61.300 0.027 0.000 1.353 136 I CB -0.802 37.231 38.000 0.055 0.000 1.054 136 I HN -0.063 nan 8.210 nan 0.000 0.407 137 L N 0.539 121.751 121.223 -0.019 0.000 2.012 137 L HA -0.212 4.129 4.340 0.002 0.000 0.210 137 L C 2.648 179.482 176.870 -0.060 0.000 1.073 137 L CA 1.972 56.774 54.840 -0.063 0.000 0.748 137 L CB -0.818 41.190 42.059 -0.085 0.000 0.891 137 L HN 0.142 nan 8.230 nan 0.000 0.431 138 S N -0.711 114.969 115.700 -0.033 0.000 2.399 138 S HA -0.122 4.349 4.470 0.002 0.000 0.231 138 S C 2.003 176.587 174.600 -0.027 0.000 1.022 138 S CA 1.178 59.362 58.200 -0.027 0.000 0.983 138 S CB -0.770 62.424 63.200 -0.010 0.000 0.803 138 S HN 0.686 nan 8.310 nan 0.000 0.480 139 G N 0.542 109.330 108.800 -0.020 0.000 2.402 139 G HA2 0.011 3.972 3.960 0.002 0.000 0.216 139 G HA3 0.011 3.972 3.960 0.002 0.000 0.216 139 G C 1.652 176.534 174.900 -0.030 0.000 1.162 139 G CA 0.825 45.913 45.100 -0.018 0.000 0.777 139 G HN 0.650 nan 8.290 nan 0.000 0.539 140 A N 0.780 123.575 122.820 -0.042 0.000 1.902 140 A HA 0.074 4.395 4.320 0.002 0.000 0.217 140 A C 2.377 179.922 177.584 -0.065 0.000 1.181 140 A CA 1.168 53.172 52.037 -0.055 0.000 0.623 140 A CB -0.345 18.612 19.000 -0.072 0.000 0.818 140 A HN 0.371 nan 8.150 nan 0.000 0.443 141 I N -1.102 119.425 120.570 -0.073 0.000 2.286 141 I HA -0.256 3.915 4.170 0.002 0.000 0.248 141 I C 2.780 178.866 176.117 -0.051 0.000 1.115 141 I CA 1.278 62.534 61.300 -0.073 0.000 1.392 141 I CB -0.289 37.666 38.000 -0.076 0.000 1.065 141 I HN 0.296 nan 8.210 nan 0.000 0.418 142 R N 0.287 120.764 120.500 -0.039 0.000 2.090 142 R HA -0.169 4.172 4.340 0.002 0.000 0.228 142 R C 1.926 178.209 176.300 -0.028 0.000 1.110 142 R CA 1.494 57.577 56.100 -0.029 0.000 0.973 142 R CB -0.279 30.008 30.300 -0.022 0.000 0.869 142 R HN 0.251 nan 8.270 nan 0.000 0.440 143 D N 0.632 121.014 120.400 -0.031 0.000 2.178 143 D HA -0.122 4.519 4.640 0.002 0.000 0.201 143 D C 1.314 177.596 176.300 -0.031 0.000 0.980 143 D CA 0.930 54.913 54.000 -0.029 0.000 0.842 143 D CB 0.104 40.887 40.800 -0.030 0.000 0.948 143 D HN 0.118 nan 8.370 nan 0.000 0.472 144 L N -0.676 120.524 121.223 -0.039 0.000 2.627 144 L HA 0.234 4.575 4.340 0.002 0.000 0.233 144 L C 1.049 177.898 176.870 -0.034 0.000 1.144 144 L CA 0.265 55.081 54.840 -0.040 0.000 0.892 144 L CB -0.212 41.814 42.059 -0.056 0.000 1.039 144 L HN 0.209 nan 8.230 nan 0.000 0.442 145 G N 0.992 109.775 108.800 -0.029 0.000 2.341 145 G HA2 -0.250 3.711 3.960 0.002 0.000 0.278 145 G HA3 -0.250 3.711 3.960 0.002 0.000 0.278 145 G C -0.284 174.601 174.900 -0.024 0.000 1.111 145 G CA -0.046 45.039 45.100 -0.024 0.000 0.982 145 G HN 0.388 nan 8.290 nan 0.000 0.502 146 E N -0.540 119.644 120.200 -0.026 0.000 2.335 146 E HA 0.499 4.850 4.350 0.002 0.000 0.280 146 E C 0.018 176.604 176.600 -0.022 0.000 0.918 146 E CA -0.873 55.512 56.400 -0.025 0.000 0.765 146 E CB 1.076 30.757 29.700 -0.032 0.000 1.218 146 E HN 0.274 nan 8.360 nan 0.000 0.425 147 K N 1.532 121.922 120.400 -0.017 0.000 2.412 147 K HA 0.417 4.738 4.320 0.002 0.000 0.281 147 K C -0.720 175.871 176.600 -0.014 0.000 1.027 147 K CA 0.147 56.426 56.287 -0.014 0.000 0.989 147 K CB 0.953 33.447 32.500 -0.010 0.000 0.935 147 K HN 0.319 nan 8.250 nan 0.000 0.475 148 S N 3.434 119.126 115.700 -0.013 0.000 2.563 148 S HA 0.480 4.952 4.470 0.002 0.000 0.279 148 S C -1.197 173.398 174.600 -0.008 0.000 1.155 148 S CA -0.976 57.217 58.200 -0.012 0.000 0.928 148 S CB 0.518 63.706 63.200 -0.021 0.000 1.107 148 S HN 0.570 nan 8.310 nan 0.000 0.462 149 I N 1.908 122.477 120.570 -0.003 0.000 2.646 149 I HA 0.971 5.142 4.170 0.002 0.000 0.299 149 I C -0.108 176.011 176.117 0.004 0.000 1.036 149 I CA -1.249 60.051 61.300 0.001 0.000 1.074 149 I CB 1.896 39.897 38.000 0.002 0.000 1.258 149 I HN 0.680 nan 8.210 nan 0.000 0.430 150 A N 6.615 129.439 122.820 0.007 0.000 2.331 150 A HA 0.769 5.090 4.320 0.002 0.000 0.283 150 A C -0.551 177.040 177.584 0.012 0.000 1.142 150 A CA -0.411 51.633 52.037 0.011 0.000 0.812 150 A CB 0.509 19.517 19.000 0.013 0.000 1.074 150 A HN 0.762 nan 8.150 nan 0.000 0.497 151 L N 1.656 122.888 121.223 0.014 0.000 2.354 151 L HA 0.461 4.802 4.340 0.002 0.000 0.264 151 L C 0.056 176.933 176.870 0.011 0.000 1.008 151 L CA -0.592 54.254 54.840 0.011 0.000 0.819 151 L CB 2.303 44.369 42.059 0.011 0.000 1.339 151 L HN 0.824 nan 8.230 nan 0.000 0.420 152 E N 0.033 120.236 120.200 0.004 0.000 2.283 152 E HA 0.227 4.578 4.350 0.002 0.000 0.267 152 E C 0.718 177.319 176.600 0.001 0.000 1.045 152 E CA 0.019 56.419 56.400 -0.001 0.000 0.884 152 E CB 1.599 31.291 29.700 -0.012 0.000 1.106 152 E HN 0.786 nan 8.360 nan 0.000 0.408 153 G N 1.622 110.422 108.800 -0.001 0.000 2.529 153 G HA2 -0.341 3.620 3.960 0.002 0.000 0.219 153 G HA3 -0.341 3.620 3.960 0.002 0.000 0.219 153 G C 1.303 176.195 174.900 -0.014 0.000 1.177 153 G CA 1.073 46.169 45.100 -0.007 0.000 0.773 153 G HN 0.670 nan 8.290 nan 0.000 0.573 154 G N 0.754 109.546 108.800 -0.012 0.000 2.514 154 G HA2 -0.215 3.746 3.960 0.002 0.000 0.217 154 G HA3 -0.215 3.746 3.960 0.002 0.000 0.217 154 G C 1.619 176.512 174.900 -0.011 0.000 1.198 154 G CA 1.192 46.284 45.100 -0.013 0.000 0.780 154 G HN 0.555 nan 8.290 nan 0.000 0.565 155 E N 0.621 120.818 120.200 -0.006 0.000 2.209 155 E HA -0.025 4.326 4.350 0.002 0.000 0.196 155 E C 2.666 179.263 176.600 -0.004 0.000 0.993 155 E CA 0.659 57.056 56.400 -0.004 0.000 0.819 155 E CB -0.143 29.557 29.700 0.000 0.000 0.745 155 E HN 0.459 nan 8.360 nan 0.000 0.477 156 A N 0.222 123.040 122.820 -0.004 0.000 2.169 156 A HA 0.250 4.571 4.320 0.002 0.000 0.212 156 A C 1.726 179.305 177.584 -0.008 0.000 1.153 156 A CA 0.867 52.902 52.037 -0.003 0.000 0.756 156 A CB 0.058 19.058 19.000 0.000 0.000 0.813 156 A HN 0.332 nan 8.150 nan 0.000 0.471 157 G N -1.108 107.684 108.800 -0.013 0.000 2.148 157 G HA2 -0.132 3.829 3.960 0.002 0.000 0.157 157 G HA3 -0.132 3.829 3.960 0.002 0.000 0.157 157 G C -0.042 174.843 174.900 -0.025 0.000 1.012 157 G CA -0.094 44.996 45.100 -0.016 0.000 0.677 157 G HN 0.365 nan 8.290 nan 0.000 0.506 158 I N 1.630 122.179 120.570 -0.034 0.000 2.269 158 I HA 0.391 4.562 4.170 0.002 0.000 0.293 158 I C 0.148 176.238 176.117 -0.045 0.000 1.106 158 I CA -0.628 60.641 61.300 -0.052 0.000 1.248 158 I CB 0.499 38.456 38.000 -0.070 0.000 1.444 158 I HN -0.017 nan 8.210 nan 0.000 0.497 159 I N 5.929 126.473 120.570 -0.043 0.000 2.331 159 I HA 0.270 4.441 4.170 0.002 0.000 0.292 159 I C 0.825 176.915 176.117 -0.045 0.000 0.998 159 I CA 0.177 61.451 61.300 -0.042 0.000 1.267 159 I CB 1.540 39.517 38.000 -0.039 0.000 1.386 159 I HN 0.534 nan 8.210 nan 0.000 0.476 160 T N 0.756 115.280 114.554 -0.051 0.000 2.927 160 T HA 0.635 4.986 4.350 0.002 0.000 0.286 160 T C -0.296 174.356 174.700 -0.079 0.000 1.040 160 T CA -0.972 61.096 62.100 -0.054 0.000 1.010 160 T CB 1.436 70.272 68.868 -0.054 0.000 1.177 160 T HN 0.493 nan 8.240 nan 0.000 0.546 161 D N 0.506 120.853 120.400 -0.087 0.000 2.356 161 D HA 0.181 4.822 4.640 0.002 0.000 0.258 161 D C 0.515 176.689 176.300 -0.210 0.000 1.279 161 D CA -0.598 53.334 54.000 -0.114 0.000 1.016 161 D CB -0.028 40.718 40.800 -0.090 0.000 1.107 161 D HN 0.431 nan 8.370 nan 0.000 0.544 162 N N -1.684 116.871 118.700 -0.242 0.000 2.336 162 N HA 0.003 4.745 4.740 0.002 0.000 0.189 162 N C -0.353 174.806 175.510 -0.585 0.000 1.113 162 N CA -0.083 52.698 53.050 -0.448 0.000 0.858 162 N CB -0.587 37.763 38.487 -0.228 0.000 0.970 162 N HN 0.368 nan 8.380 nan 0.000 0.471 163 N N 1.058 119.562 118.700 -0.327 0.000 2.971 163 N HA 0.015 4.756 4.740 0.002 0.000 0.294 163 N C -0.884 174.549 175.510 -0.128 0.000 1.210 163 N CA -0.203 52.745 53.050 -0.171 0.000 1.157 163 N CB -0.639 37.799 38.487 -0.080 0.000 1.450 163 N HN -0.083 nan 8.380 nan 0.000 0.527 164 F N 0.933 120.898 119.950 0.025 0.000 2.629 164 F HA 0.141 4.670 4.527 0.002 0.000 0.377 164 F C 2.031 177.845 175.800 0.023 0.000 1.101 164 F CA 1.306 59.319 58.000 0.022 0.000 1.301 164 F CB 0.159 39.175 39.000 0.026 0.000 1.062 164 F HN 0.502 nan 8.300 nan 0.000 0.583 165 G N 1.308 110.230 108.800 0.203 0.000 2.317 165 G HA2 -0.290 3.671 3.960 0.002 0.000 0.227 165 G HA3 -0.290 3.671 3.960 0.002 0.000 0.227 165 G C 0.496 175.459 174.900 0.106 0.000 1.042 165 G CA 0.237 45.422 45.100 0.142 0.000 0.623 165 G HN 1.288 nan 8.290 nan 0.000 0.509 166 S N -0.412 115.334 115.700 0.076 0.000 2.825 166 S HA 0.756 5.227 4.470 0.002 0.000 0.242 166 S C 0.338 174.950 174.600 0.020 0.000 0.980 166 S CA 0.968 59.201 58.200 0.055 0.000 1.107 166 S CB 0.648 63.877 63.200 0.048 0.000 1.172 166 S HN 1.945 nan 8.310 nan 0.000 0.483 167 A N 1.890 124.715 122.820 0.008 0.000 2.462 167 A HA 0.596 4.917 4.320 0.002 0.000 0.243 167 A C 0.525 178.128 177.584 0.031 0.000 1.076 167 A CA -0.165 51.859 52.037 -0.021 0.000 0.773 167 A CB 0.307 19.269 19.000 -0.064 0.000 1.010 167 A HN 0.663 nan 8.150 nan 0.000 0.493 168 R N 0.884 121.393 120.500 0.015 0.000 2.643 168 R HA 0.502 4.843 4.340 0.002 0.000 0.272 168 R C -0.767 175.569 176.300 0.059 0.000 0.995 168 R CA -0.820 55.319 56.100 0.065 0.000 1.032 168 R CB 1.569 31.878 30.300 0.015 0.000 1.126 168 R HN 0.542 nan 8.270 nan 0.000 0.505 169 V N 2.882 122.857 119.914 0.102 0.000 2.585 169 V HA -0.034 4.087 4.120 0.002 0.000 0.296 169 V C 1.278 177.366 176.094 -0.010 0.000 1.035 169 V CA 0.424 62.736 62.300 0.020 0.000 1.084 169 V CB 1.170 32.981 31.823 -0.019 0.000 0.953 169 V HN 0.799 nan 8.190 nan 0.000 0.483 170 K N 4.424 124.808 120.400 -0.028 0.000 2.121 170 K HA 0.180 4.501 4.320 0.002 0.000 0.203 170 K C 0.783 177.366 176.600 -0.029 0.000 1.041 170 K CA 0.526 56.794 56.287 -0.031 0.000 0.969 170 K CB 0.332 32.809 32.500 -0.038 0.000 0.799 170 K HN 0.845 nan 8.250 nan 0.000 0.456 171 R N -0.659 119.823 120.500 -0.030 0.000 2.752 171 R HA 0.431 4.772 4.340 0.002 0.000 0.271 171 R C -1.487 174.800 176.300 -0.022 0.000 1.026 171 R CA -0.949 55.139 56.100 -0.021 0.000 0.901 171 R CB 0.814 31.105 30.300 -0.015 0.000 1.243 171 R HN -0.040 nan 8.270 nan 0.000 0.463 172 L N 0.474 121.696 121.223 -0.002 0.000 2.362 172 L HA 0.485 4.826 4.340 0.002 0.000 0.271 172 L C 0.023 176.899 176.870 0.009 0.000 1.002 172 L CA -0.525 54.318 54.840 0.005 0.000 0.818 172 L CB 2.372 44.456 42.059 0.041 0.000 1.298 172 L HN 0.850 nan 8.230 nan 0.000 0.420 173 E N 1.119 121.320 120.200 0.001 0.000 2.876 173 E HA 0.067 4.418 4.350 0.002 0.000 0.208 173 E C 1.093 177.693 176.600 -0.001 0.000 0.981 173 E CA -0.032 56.368 56.400 -0.001 0.000 1.174 173 E CB 1.102 30.797 29.700 -0.008 0.000 1.047 173 E HN 0.477 nan 8.360 nan 0.000 0.477 174 V N 1.315 121.232 119.914 0.005 0.000 2.282 174 V HA -0.365 3.756 4.120 0.002 0.000 0.249 174 V C 2.197 178.291 176.094 -0.000 0.000 1.057 174 V CA 1.966 64.268 62.300 0.004 0.000 1.032 174 V CB -0.418 31.412 31.823 0.012 0.000 0.645 174 V HN 0.261 nan 8.190 nan 0.000 0.447 175 K N 0.005 120.404 120.400 -0.003 0.000 1.987 175 K HA -0.259 4.062 4.320 0.002 0.000 0.216 175 K C 2.204 178.800 176.600 -0.007 0.000 1.051 175 K CA 2.161 58.443 56.287 -0.008 0.000 0.942 175 K CB -0.369 32.123 32.500 -0.013 0.000 0.722 175 K HN 0.443 nan 8.250 nan 0.000 0.444 176 E N 0.199 120.395 120.200 -0.006 0.000 2.147 176 E HA -0.202 4.150 4.350 0.002 0.000 0.199 176 E C 1.967 178.564 176.600 -0.005 0.000 1.005 176 E CA 1.390 57.786 56.400 -0.006 0.000 0.810 176 E CB 0.071 29.767 29.700 -0.006 0.000 0.736 176 E HN 0.155 nan 8.360 nan 0.000 0.460 177 R N -0.664 119.833 120.500 -0.004 0.000 2.156 177 R HA 0.169 4.510 4.340 0.002 0.000 0.207 177 R C 2.188 178.487 176.300 -0.002 0.000 1.040 177 R CA 0.617 56.715 56.100 -0.003 0.000 1.013 177 R CB -0.104 30.194 30.300 -0.004 0.000 0.931 177 R HN 0.267 nan 8.270 nan 0.000 0.465 178 L N -0.485 120.737 121.223 -0.001 0.000 2.362 178 L HA 0.064 4.405 4.340 0.002 0.000 0.204 178 L C 1.822 178.692 176.870 -0.000 0.000 1.060 178 L CA -0.027 54.814 54.840 0.001 0.000 0.827 178 L CB -0.327 41.735 42.059 0.004 0.000 1.027 178 L HN -0.032 nan 8.230 nan 0.000 0.474 179 L N 1.000 122.222 121.223 -0.003 0.000 2.010 179 L HA -0.188 4.153 4.340 0.002 0.000 0.219 179 L C -0.224 176.644 176.870 -0.003 0.000 1.077 179 L CA 2.503 57.340 54.840 -0.004 0.000 0.773 179 L CB -2.124 39.931 42.059 -0.007 0.000 0.892 179 L HN 0.097 nan 8.230 nan 0.000 0.436 180 P HA -0.186 nan 4.420 nan 0.000 0.216 180 P C 2.004 179.303 177.300 -0.002 0.000 1.157 180 P CA 1.168 64.266 63.100 -0.003 0.000 0.880 180 P CB 0.021 31.719 31.700 -0.003 0.000 0.791 181 L N -1.485 119.738 121.223 -0.001 0.000 2.017 181 L HA -0.135 4.206 4.340 0.002 0.000 0.208 181 L C 2.461 179.331 176.870 0.000 0.000 1.073 181 L CA 1.709 56.550 54.840 0.000 0.000 0.745 181 L CB -1.692 40.368 42.059 0.002 0.000 0.894 181 L HN -0.061 nan 8.230 nan 0.000 0.432 182 L N -0.892 120.331 121.223 0.001 0.000 2.191 182 L HA -0.211 4.130 4.340 0.002 0.000 0.212 182 L C 2.482 179.351 176.870 -0.001 0.000 1.103 182 L CA 0.753 55.593 54.840 0.001 0.000 0.769 182 L CB -0.460 41.600 42.059 0.002 0.000 0.908 182 L HN 0.227 nan 8.230 nan 0.000 0.438 183 K N 0.609 121.008 120.400 -0.002 0.000 2.097 183 K HA -0.141 4.181 4.320 0.002 0.000 0.205 183 K C 1.640 178.238 176.600 -0.002 0.000 1.050 183 K CA 1.248 57.534 56.287 -0.002 0.000 0.938 183 K CB 0.032 32.530 32.500 -0.003 0.000 0.718 183 K HN 0.137 nan 8.250 nan 0.000 0.442 184 E N -0.321 119.878 120.200 -0.002 0.000 2.445 184 E HA 0.102 4.453 4.350 0.002 0.000 0.189 184 E C 0.604 177.202 176.600 -0.003 0.000 1.069 184 E CA 0.639 57.037 56.400 -0.003 0.000 0.871 184 E CB -0.062 29.637 29.700 -0.003 0.000 0.991 184 E HN 0.510 nan 8.360 nan 0.000 0.481 185 G N 1.875 110.674 108.800 -0.003 0.000 2.179 185 G HA2 -0.311 3.650 3.960 0.002 0.000 0.257 185 G HA3 -0.311 3.650 3.960 0.002 0.000 0.257 185 G C 0.349 175.246 174.900 -0.004 0.000 1.010 185 G CA 0.204 45.302 45.100 -0.003 0.000 0.736 185 G HN 0.325 nan 8.290 nan 0.000 0.513 186 I N 0.629 121.198 120.570 -0.003 0.000 2.474 186 I HA 0.314 4.485 4.170 0.002 0.000 0.287 186 I C 0.921 177.037 176.117 -0.001 0.000 1.048 186 I CA -0.490 60.808 61.300 -0.003 0.000 1.383 186 I CB 0.967 38.966 38.000 -0.002 0.000 1.412 186 I HN -0.006 nan 8.210 nan 0.000 0.531 187 I N 8.526 129.094 120.570 -0.003 0.000 2.287 187 I HA 0.250 4.421 4.170 0.002 0.000 0.290 187 I C -2.243 173.876 176.117 0.003 0.000 1.069 187 I CA -1.895 59.405 61.300 0.001 0.000 1.237 187 I CB 0.432 38.428 38.000 -0.007 0.000 1.418 187 I HN 0.249 nan 8.210 nan 0.000 0.481 188 P HA 0.085 nan 4.420 nan 0.000 0.281 188 P C -0.374 176.940 177.300 0.022 0.000 1.252 188 P CA -0.291 62.817 63.100 0.013 0.000 0.778 188 P CB 1.347 33.055 31.700 0.014 0.000 0.895 189 V N 3.255 123.181 119.914 0.020 0.000 2.304 189 V HA 0.357 4.478 4.120 0.002 0.000 0.269 189 V C -0.380 175.737 176.094 0.038 0.000 1.036 189 V CA -0.679 61.640 62.300 0.033 0.000 0.840 189 V CB 0.761 32.594 31.823 0.017 0.000 1.036 189 V HN 0.150 nan 8.190 nan 0.000 0.466 190 V N 5.415 125.359 119.914 0.049 0.000 2.546 190 V HA 0.357 4.478 4.120 0.002 0.000 0.284 190 V C 1.157 177.289 176.094 0.063 0.000 1.050 190 V CA 0.191 62.519 62.300 0.046 0.000 0.981 190 V CB 1.578 33.425 31.823 0.040 0.000 0.990 190 V HN 1.065 nan 8.190 nan 0.000 0.474 191 T N 2.338 116.927 114.554 0.057 0.000 2.784 191 T HA 0.353 4.705 4.350 0.002 0.000 0.291 191 T C 0.659 175.422 174.700 0.104 0.000 0.942 191 T CA -0.079 62.069 62.100 0.080 0.000 1.161 191 T CB 0.500 69.403 68.868 0.059 0.000 0.885 191 T HN 0.967 nan 8.240 nan 0.000 0.534 192 G N 1.739 110.627 108.800 0.147 0.000 2.651 192 G HA2 0.409 4.370 3.960 0.002 0.000 0.260 192 G HA3 0.409 4.370 3.960 0.002 0.000 0.260 192 G C 0.085 175.163 174.900 0.297 0.000 1.216 192 G CA -0.462 44.749 45.100 0.186 0.000 0.913 192 G HN 1.196 nan 8.290 nan 0.000 0.535 193 F N -1.773 118.233 119.950 0.095 0.000 2.558 193 F HA -0.231 4.297 4.527 0.002 0.000 0.554 193 F C 0.319 176.178 175.800 0.098 0.000 0.517 193 F CA 1.412 59.479 58.000 0.112 0.000 1.084 193 F CB -1.748 37.312 39.000 0.101 0.000 1.821 193 F HN 0.709 nan 8.300 nan 0.000 0.262 194 I N -0.505 120.030 120.570 -0.058 0.000 2.846 194 I HA 0.911 5.082 4.170 0.002 0.000 0.307 194 I C 0.403 176.478 176.117 -0.069 0.000 1.053 194 I CA -0.244 60.958 61.300 -0.164 0.000 1.050 194 I CB 1.880 39.804 38.000 -0.127 0.000 1.239 194 I HN 0.271 nan 8.210 nan 0.000 0.439 195 G N 1.256 110.017 108.800 -0.064 0.000 2.866 195 G HA2 0.594 4.555 3.960 0.002 0.000 0.289 195 G HA3 0.594 4.555 3.960 0.002 0.000 0.289 195 G C -1.600 173.294 174.900 -0.010 0.000 1.396 195 G CA -0.604 44.475 45.100 -0.035 0.000 0.848 195 G HN 0.697 nan 8.290 nan 0.000 0.515 196 T N -0.806 113.741 114.554 -0.012 0.000 2.885 196 T HA 0.623 4.974 4.350 0.002 0.000 0.285 196 T C 0.103 174.790 174.700 -0.022 0.000 1.019 196 T CA -0.197 61.905 62.100 0.003 0.000 1.010 196 T CB 1.583 70.446 68.868 -0.008 0.000 1.022 196 T HN 0.561 nan 8.240 nan 0.000 0.466 197 T N 1.610 116.155 114.554 -0.016 0.000 2.849 197 T HA 0.203 4.554 4.350 0.002 0.000 0.284 197 T C 1.315 175.957 174.700 -0.096 0.000 1.004 197 T CA -0.216 61.847 62.100 -0.063 0.000 1.021 197 T CB 1.038 69.881 68.868 -0.042 0.000 1.013 197 T HN 0.801 nan 8.240 nan 0.000 0.527 198 E N 0.784 120.926 120.200 -0.097 0.000 2.171 198 E HA -0.154 4.197 4.350 0.002 0.000 0.197 198 E C 1.758 178.276 176.600 -0.137 0.000 0.997 198 E CA 1.699 58.042 56.400 -0.095 0.000 0.810 198 E CB 0.077 29.732 29.700 -0.074 0.000 0.738 198 E HN 0.695 nan 8.360 nan 0.000 0.467 199 E N -1.627 118.441 120.200 -0.219 0.000 2.479 199 E HA 0.093 4.444 4.350 0.002 0.000 0.193 199 E C 1.170 177.476 176.600 -0.490 0.000 1.049 199 E CA 0.769 56.963 56.400 -0.344 0.000 0.870 199 E CB 0.558 30.018 29.700 -0.399 0.000 0.944 199 E HN 0.284 nan 8.360 nan 0.000 0.492 200 G N 0.666 109.249 108.800 -0.362 0.000 2.184 200 G HA2 -0.225 3.736 3.960 0.002 0.000 0.206 200 G HA3 -0.225 3.736 3.960 0.002 0.000 0.206 200 G C -0.370 174.481 174.900 -0.082 0.000 0.995 200 G CA -0.211 44.760 45.100 -0.215 0.000 0.651 200 G HN 0.161 nan 8.290 nan 0.000 0.511 201 Y N 1.801 122.150 120.300 0.081 0.000 2.377 201 Y HA 0.515 5.066 4.550 0.002 0.000 0.330 201 Y C 1.393 177.397 175.900 0.173 0.000 1.108 201 Y CA -1.766 56.416 58.100 0.136 0.000 1.308 201 Y CB 0.365 38.967 38.460 0.236 0.000 1.216 201 Y HN 0.033 nan 8.280 nan 0.000 0.518 202 I N 2.897 123.669 120.570 0.337 0.000 2.710 202 I HA -0.025 4.146 4.170 0.002 0.000 0.286 202 I C 0.730 177.015 176.117 0.280 0.000 1.181 202 I CA 0.618 62.060 61.300 0.237 0.000 1.430 202 I CB 0.091 38.225 38.000 0.224 0.000 1.367 202 I HN 0.606 nan 8.210 nan 0.000 0.577 203 T N 5.018 119.660 114.554 0.148 0.000 2.906 203 T HA 0.590 4.941 4.350 0.002 0.000 0.295 203 T C -0.191 174.476 174.700 -0.056 0.000 1.061 203 T CA -0.452 61.726 62.100 0.130 0.000 1.000 203 T CB 1.618 70.505 68.868 0.033 0.000 1.103 203 T HN 0.801 nan 8.240 nan 0.000 0.486 204 T N 0.916 115.406 114.554 -0.106 0.000 2.918 204 T HA 0.612 4.963 4.350 0.002 0.000 0.286 204 T C 0.591 175.161 174.700 -0.216 0.000 1.026 204 T CA -0.884 60.968 62.100 -0.414 0.000 1.031 204 T CB 0.958 69.410 68.868 -0.693 0.000 1.046 204 T HN 0.418 nan 8.240 nan 0.000 0.479 205 L N 1.236 122.330 121.223 -0.215 0.000 2.769 205 L HA 0.511 4.852 4.340 0.002 0.000 0.240 205 L C 1.243 178.231 176.870 0.196 0.000 1.163 205 L CA -0.245 54.653 54.840 0.098 0.000 0.962 205 L CB -0.645 41.584 42.059 0.282 0.000 1.258 205 L HN 1.249 nan 8.230 nan 0.000 0.513 206 G N 0.660 109.590 108.800 0.215 0.000 2.692 206 G HA2 -0.153 3.808 3.960 0.002 0.000 0.686 206 G HA3 -0.153 3.808 3.960 0.002 0.000 0.686 206 G C -0.595 174.531 174.900 0.377 0.000 1.243 206 G CA -1.099 44.157 45.100 0.260 0.000 0.782 206 G HN 0.081 nan 8.290 nan 0.000 0.625 207 R N 0.571 121.197 120.500 0.209 0.000 2.570 207 R HA 0.449 4.790 4.340 0.002 0.000 0.277 207 R C 1.607 177.880 176.300 -0.045 0.000 1.039 207 R CA 0.962 57.092 56.100 0.050 0.000 1.065 207 R CB 0.229 30.504 30.300 -0.042 0.000 0.964 207 R HN 2.476 nan 8.270 nan 0.000 0.428 208 G N 1.433 110.210 108.800 -0.038 0.000 2.157 208 G HA2 -0.275 3.686 3.960 0.002 0.000 0.248 208 G HA3 -0.275 3.686 3.960 0.002 0.000 0.248 208 G C 1.018 176.094 174.900 0.294 0.000 0.979 208 G CA 0.415 45.545 45.100 0.049 0.000 0.650 208 G HN 0.756 nan 8.290 nan 0.000 0.529 209 G N 0.381 109.412 108.800 0.386 0.000 2.479 209 G HA2 0.024 3.986 3.960 0.002 0.000 0.220 209 G HA3 0.024 3.986 3.960 0.002 0.000 0.220 209 G C 1.831 177.006 174.900 0.458 0.000 1.115 209 G CA 2.000 47.441 45.100 0.569 0.000 0.757 209 G HN 0.781 nan 8.290 nan 0.000 0.560 210 S N 0.723 116.628 115.700 0.342 0.000 2.382 210 S HA -0.095 4.376 4.470 0.002 0.000 0.228 210 S C 1.989 176.707 174.600 0.197 0.000 1.027 210 S CA 1.206 59.554 58.200 0.248 0.000 0.991 210 S CB -0.203 63.108 63.200 0.187 0.000 0.823 210 S HN 0.371 nan 8.310 nan 0.000 0.469 211 D N 0.266 120.791 120.400 0.207 0.000 2.123 211 D HA -0.120 4.521 4.640 0.002 0.000 0.196 211 D C 1.630 178.019 176.300 0.148 0.000 0.992 211 D CA 1.056 55.147 54.000 0.151 0.000 0.833 211 D CB -0.359 40.528 40.800 0.147 0.000 0.954 211 D HN 0.430 nan 8.370 nan 0.000 0.455 212 Y N 1.956 122.273 120.300 0.029 0.000 2.224 212 Y HA -0.182 4.369 4.550 0.002 0.000 0.289 212 Y C 2.384 178.294 175.900 0.017 0.000 1.146 212 Y CA 1.120 59.200 58.100 -0.035 0.000 1.182 212 Y CB -0.396 38.065 38.460 0.002 0.000 0.983 212 Y HN -0.143 nan 8.280 nan 0.000 0.524 213 S N 0.347 116.055 115.700 0.012 0.000 2.382 213 S HA -0.191 4.280 4.470 0.002 0.000 0.228 213 S C 2.314 176.883 174.600 -0.052 0.000 1.027 213 S CA 1.090 59.246 58.200 -0.073 0.000 0.991 213 S CB -0.808 62.418 63.200 0.044 0.000 0.823 213 S HN 0.603 nan 8.310 nan 0.000 0.469 214 A N 1.491 124.319 122.820 0.013 0.000 1.930 214 A HA 0.184 4.505 4.320 0.002 0.000 0.217 214 A C 2.331 179.920 177.584 0.009 0.000 1.175 214 A CA 1.563 53.615 52.037 0.024 0.000 0.627 214 A CB -0.936 18.091 19.000 0.045 0.000 0.815 214 A HN 0.516 nan 8.150 nan 0.000 0.443 215 A N -0.393 122.423 122.820 -0.007 0.000 1.929 215 A HA 0.088 4.409 4.320 0.002 0.000 0.216 215 A C 2.121 179.694 177.584 -0.020 0.000 1.176 215 A CA 1.294 53.335 52.037 0.006 0.000 0.628 215 A CB -0.482 18.535 19.000 0.029 0.000 0.816 215 A HN 0.452 nan 8.150 nan 0.000 0.444 216 L N -0.717 120.421 121.223 -0.143 0.000 2.072 216 L HA -0.100 4.241 4.340 0.002 0.000 0.205 216 L C 2.418 179.289 176.870 0.001 0.000 1.079 216 L CA 1.063 55.813 54.840 -0.149 0.000 0.752 216 L CB -0.464 41.391 42.059 -0.340 0.000 0.906 216 L HN 0.327 nan 8.230 nan 0.000 0.436 217 I N -0.136 120.424 120.570 -0.016 0.000 2.202 217 I HA -0.190 3.981 4.170 0.002 0.000 0.242 217 I C 2.667 178.808 176.117 0.040 0.000 1.091 217 I CA 1.410 62.718 61.300 0.015 0.000 1.368 217 I CB -0.883 37.122 38.000 0.008 0.000 1.058 217 I HN 0.269 nan 8.210 nan 0.000 0.410 218 G N 0.068 108.896 108.800 0.046 0.000 2.476 218 G HA2 -0.359 3.602 3.960 0.002 0.000 0.218 218 G HA3 -0.359 3.602 3.960 0.002 0.000 0.218 218 G C 1.645 176.583 174.900 0.064 0.000 1.164 218 G CA 1.108 46.239 45.100 0.051 0.000 0.768 218 G HN 0.382 nan 8.290 nan 0.000 0.560 219 Y N 1.685 121.963 120.300 -0.036 0.000 2.089 219 Y HA -0.045 4.506 4.550 0.001 0.000 0.282 219 Y C 2.883 178.761 175.900 -0.036 0.000 1.139 219 Y CA 2.015 60.091 58.100 -0.040 0.000 1.123 219 Y CB -0.600 37.828 38.460 -0.054 0.000 0.980 219 Y HN 0.131 nan 8.280 nan 0.000 0.493 220 G N 0.103 108.983 108.800 0.134 0.000 2.442 220 G HA2 -0.229 3.732 3.960 0.002 0.000 0.219 220 G HA3 -0.229 3.732 3.960 0.002 0.000 0.219 220 G C 1.484 176.354 174.900 -0.050 0.000 1.141 220 G CA 1.216 46.341 45.100 0.042 0.000 0.763 220 G HN 0.455 nan 8.290 nan 0.000 0.554 221 L N 0.036 121.239 121.223 -0.035 0.000 2.554 221 L HA 0.136 4.477 4.340 0.002 0.000 0.226 221 L C 0.345 177.177 176.870 -0.063 0.000 1.137 221 L CA 0.079 54.897 54.840 -0.038 0.000 0.863 221 L CB -0.210 41.842 42.059 -0.013 0.000 0.985 221 L HN 0.147 nan 8.230 nan 0.000 0.451 222 D N 1.014 121.347 120.400 -0.111 0.000 2.697 222 D HA -0.154 4.487 4.640 0.002 0.000 0.238 222 D C 0.542 176.807 176.300 -0.059 0.000 1.152 222 D CA 0.683 54.612 54.000 -0.118 0.000 0.666 222 D CB -0.363 40.367 40.800 -0.115 0.000 1.037 222 D HN 0.377 nan 8.370 nan 0.000 0.423 223 A N 0.410 123.210 122.820 -0.034 0.000 2.448 223 A HA 0.069 4.390 4.320 0.002 0.000 0.239 223 A C 1.352 178.936 177.584 0.000 0.000 1.080 223 A CA 0.086 52.119 52.037 -0.006 0.000 0.779 223 A CB 0.535 19.542 19.000 0.012 0.000 1.026 223 A HN 0.128 nan 8.150 nan 0.000 0.499 224 D N -0.431 119.974 120.400 0.008 0.000 2.183 224 D HA 0.092 4.733 4.640 0.002 0.000 0.203 224 D C 0.309 176.622 176.300 0.022 0.000 0.969 224 D CA 1.508 55.516 54.000 0.013 0.000 0.842 224 D CB 0.157 40.964 40.800 0.013 0.000 0.957 224 D HN 0.488 nan 8.370 nan 0.000 0.484 225 I N -0.162 120.425 120.570 0.028 0.000 2.828 225 I HA 0.215 4.386 4.170 0.002 0.000 0.295 225 I C -1.727 174.412 176.117 0.037 0.000 1.459 225 I CA -0.647 60.672 61.300 0.031 0.000 1.015 225 I CB 2.300 40.315 38.000 0.024 0.000 1.345 225 I HN -0.344 nan 8.210 nan 0.000 0.449 226 I N 5.924 126.515 120.570 0.035 0.000 2.382 226 I HA 0.337 4.508 4.170 0.002 0.000 0.285 226 I C -0.630 175.487 176.117 0.001 0.000 1.007 226 I CA -0.343 60.976 61.300 0.032 0.000 1.142 226 I CB 1.491 39.517 38.000 0.043 0.000 1.289 226 I HN 0.431 nan 8.210 nan 0.000 0.453 227 E N 6.328 126.532 120.200 0.007 0.000 2.115 227 E HA 0.393 4.744 4.350 0.002 0.000 0.282 227 E C -0.881 175.659 176.600 -0.100 0.000 0.987 227 E CA -0.733 55.628 56.400 -0.064 0.000 0.797 227 E CB 1.766 31.507 29.700 0.069 0.000 1.086 227 E HN 0.372 nan 8.360 nan 0.000 0.397 228 I N 3.485 123.935 120.570 -0.199 0.000 2.297 228 I HA 0.138 4.309 4.170 0.002 0.000 0.291 228 I C -0.839 175.091 176.117 -0.312 0.000 1.033 228 I CA -0.096 61.107 61.300 -0.163 0.000 1.253 228 I CB 0.259 38.207 38.000 -0.088 0.000 1.396 228 I HN 0.424 nan 8.210 nan 0.000 0.476 229 W N 6.145 127.241 121.300 -0.339 0.000 2.308 229 W HA 0.549 5.210 4.660 0.002 0.000 0.311 229 W C 0.730 177.176 176.519 -0.122 0.000 1.088 229 W CA -0.221 56.939 57.345 -0.307 0.000 1.309 229 W CB 1.454 30.505 29.460 -0.681 0.000 1.229 229 W HN 0.391 nan 8.180 nan 0.000 0.427 230 T N 0.899 115.515 114.554 0.104 0.000 2.676 230 T HA 0.216 4.567 4.350 0.002 0.000 0.269 230 T C 0.052 174.873 174.700 0.202 0.000 0.952 230 T CA -0.524 61.659 62.100 0.138 0.000 1.040 230 T CB 0.987 69.904 68.868 0.083 0.000 1.352 230 T HN 0.380 nan 8.240 nan 0.000 0.554 231 D N 0.514 121.061 120.400 0.245 0.000 2.463 231 D HA 0.302 4.943 4.640 0.002 0.000 0.224 231 D C 0.201 176.659 176.300 0.264 0.000 1.174 231 D CA -0.258 53.973 54.000 0.384 0.000 0.829 231 D CB -0.321 40.724 40.800 0.409 0.000 0.993 231 D HN 0.429 nan 8.370 nan 0.000 0.497 232 V N -4.137 115.895 119.914 0.197 0.000 3.049 232 V HA 0.586 4.707 4.120 0.002 0.000 0.309 232 V C -0.124 176.091 176.094 0.201 0.000 1.148 232 V CA -1.060 61.353 62.300 0.188 0.000 0.990 232 V CB 1.842 33.757 31.823 0.153 0.000 1.039 232 V HN -0.105 nan 8.190 nan 0.000 0.430 233 S N 2.875 118.744 115.700 0.282 0.000 3.919 233 S HA 0.600 5.071 4.470 0.002 0.000 0.245 233 S C 0.814 175.438 174.600 0.041 0.000 1.344 233 S CA 0.647 58.937 58.200 0.151 0.000 0.896 233 S CB -0.775 62.511 63.200 0.143 0.000 1.557 233 S HN 2.087 nan 8.310 nan 0.000 0.468 234 G N 1.557 110.358 108.800 0.001 0.000 2.693 234 G HA2 -0.215 3.746 3.960 0.002 0.000 0.226 234 G HA3 -0.215 3.746 3.960 0.002 0.000 0.226 234 G C -0.495 174.417 174.900 0.019 0.000 1.354 234 G CA -0.609 44.455 45.100 -0.061 0.000 0.873 234 G HN 0.657 nan 8.290 nan 0.000 0.562 235 V N 0.842 120.739 119.914 -0.028 0.000 2.498 235 V HA 0.530 4.651 4.120 0.002 0.000 0.279 235 V C 0.221 176.313 176.094 -0.002 0.000 1.048 235 V CA -0.290 62.038 62.300 0.047 0.000 0.967 235 V CB 0.915 32.750 31.823 0.021 0.000 0.988 235 V HN 0.582 nan 8.190 nan 0.000 0.473 236 Y N 1.973 122.290 120.300 0.028 0.000 2.354 236 Y HA 0.228 4.779 4.550 0.002 0.000 0.322 236 Y C 2.025 177.964 175.900 0.065 0.000 1.253 236 Y CA 0.155 58.281 58.100 0.043 0.000 1.272 236 Y CB 1.615 40.099 38.460 0.040 0.000 1.255 236 Y HN 0.804 nan 8.280 nan 0.000 0.500 237 T N -2.901 111.791 114.554 0.230 0.000 2.881 237 T HA -0.043 4.308 4.350 0.002 0.000 0.270 237 T C 0.617 175.463 174.700 0.244 0.000 1.068 237 T CA 1.480 63.705 62.100 0.209 0.000 1.131 237 T CB -0.137 68.877 68.868 0.244 0.000 0.871 237 T HN 0.609 nan 8.240 nan 0.000 0.479 238 T N -0.072 114.627 114.554 0.243 0.000 2.718 238 T HA 0.328 4.679 4.350 0.002 0.000 0.306 238 T C -2.226 172.524 174.700 0.083 0.000 1.485 238 T CA -0.800 61.389 62.100 0.148 0.000 0.997 238 T CB 1.682 70.624 68.868 0.124 0.000 1.504 238 T HN 0.107 nan 8.240 nan 0.000 0.497 239 D N 2.083 122.506 120.400 0.038 0.000 2.412 239 D HA 0.253 4.894 4.640 0.002 0.000 0.257 239 D C -1.538 174.724 176.300 -0.064 0.000 1.217 239 D CA -1.485 52.512 54.000 -0.004 0.000 0.897 239 D CB 1.456 42.261 40.800 0.009 0.000 1.132 239 D HN 0.156 nan 8.370 nan 0.000 0.493 240 P HA -0.063 nan 4.420 nan 0.000 0.226 240 P C 0.787 178.020 177.300 -0.112 0.000 1.153 240 P CA 0.723 63.730 63.100 -0.154 0.000 0.777 240 P CB 0.200 31.739 31.700 -0.268 0.000 0.794 241 R N -1.237 119.210 120.500 -0.088 0.000 2.285 241 R HA 0.015 4.356 4.340 0.002 0.000 0.213 241 R C 1.052 177.319 176.300 -0.055 0.000 1.068 241 R CA 0.735 56.797 56.100 -0.064 0.000 1.004 241 R CB -0.475 29.797 30.300 -0.048 0.000 0.873 241 R HN 0.242 nan 8.270 nan 0.000 0.467 242 L N -0.877 120.309 121.223 -0.062 0.000 2.435 242 L HA 0.150 4.491 4.340 0.002 0.000 0.195 242 L C 0.492 177.315 176.870 -0.078 0.000 1.072 242 L CA 0.833 55.639 54.840 -0.056 0.000 0.833 242 L CB 0.216 42.247 42.059 -0.047 0.000 1.081 242 L HN -0.233 nan 8.230 nan 0.000 0.485 243 V N 1.578 121.419 119.914 -0.123 0.000 2.325 243 V HA 0.284 4.405 4.120 0.002 0.000 0.280 243 V C -1.731 174.270 176.094 -0.155 0.000 1.016 243 V CA -0.861 61.330 62.300 -0.181 0.000 0.818 243 V CB 1.499 33.084 31.823 -0.397 0.000 1.019 243 V HN 0.075 nan 8.190 nan 0.000 0.434 244 P HA -0.060 nan 4.420 nan 0.000 0.223 244 P C 1.407 178.682 177.300 -0.043 0.000 1.151 244 P CA 0.963 64.019 63.100 -0.072 0.000 0.787 244 P CB 0.040 31.711 31.700 -0.048 0.000 0.788 245 T N -3.307 111.222 114.554 -0.041 0.000 3.194 245 T HA 0.348 4.699 4.350 0.002 0.000 0.251 245 T C 0.911 175.655 174.700 0.075 0.000 1.132 245 T CA -0.223 61.890 62.100 0.023 0.000 1.028 245 T CB -0.873 68.021 68.868 0.043 0.000 0.976 245 T HN 0.051 nan 8.240 nan 0.000 0.535 246 A N 2.532 125.360 122.820 0.012 0.000 2.540 246 A HA 0.447 4.768 4.320 0.002 0.000 0.239 246 A C 0.728 178.538 177.584 0.378 0.000 1.061 246 A CA -0.612 51.522 52.037 0.161 0.000 0.758 246 A CB 0.015 19.077 19.000 0.104 0.000 0.991 246 A HN 0.812 nan 8.150 nan 0.000 0.502 247 R N 2.023 122.725 120.500 0.337 0.000 2.787 247 R HA 0.635 4.976 4.340 0.002 0.000 0.271 247 R C 0.036 176.189 176.300 -0.244 0.000 0.993 247 R CA -0.975 55.204 56.100 0.132 0.000 0.993 247 R CB 1.098 31.440 30.300 0.069 0.000 1.155 247 R HN 0.743 nan 8.270 nan 0.000 0.486 248 R N 2.018 122.156 120.500 -0.604 0.000 2.570 248 R HA 0.088 4.429 4.340 0.002 0.000 0.277 248 R C -0.564 175.548 176.300 -0.313 0.000 1.039 248 R CA -0.093 55.572 56.100 -0.726 0.000 1.065 248 R CB 0.366 30.346 30.300 -0.534 0.000 0.964 248 R HN 0.653 nan 8.270 nan 0.000 0.428 249 I N 8.539 128.962 120.570 -0.246 0.000 2.291 249 I HA 0.155 4.326 4.170 0.002 0.000 0.292 249 I C -1.642 174.398 176.117 -0.128 0.000 1.064 249 I CA -2.346 58.875 61.300 -0.132 0.000 1.269 249 I CB 1.614 39.566 38.000 -0.080 0.000 1.418 249 I HN 0.558 nan 8.210 nan 0.000 0.485 250 P HA -0.089 nan 4.420 nan 0.000 0.214 250 P C -0.084 177.160 177.300 -0.094 0.000 1.162 250 P CA 1.393 64.434 63.100 -0.099 0.000 0.879 250 P CB 0.264 31.917 31.700 -0.078 0.000 0.786 251 K N -0.647 119.702 120.400 -0.085 0.000 2.316 251 K HA 0.555 4.876 4.320 0.002 0.000 0.251 251 K C -1.321 175.225 176.600 -0.089 0.000 0.934 251 K CA -0.826 55.407 56.287 -0.090 0.000 0.802 251 K CB 1.838 34.290 32.500 -0.080 0.000 1.171 251 K HN -0.185 nan 8.250 nan 0.000 0.426 252 L N 1.420 122.576 121.223 -0.111 0.000 2.455 252 L HA 0.298 4.639 4.340 0.002 0.000 0.264 252 L C -0.455 176.319 176.870 -0.159 0.000 0.968 252 L CA -0.287 54.491 54.840 -0.105 0.000 0.827 252 L CB 2.070 44.077 42.059 -0.086 0.000 1.317 252 L HN 0.780 nan 8.230 nan 0.000 0.407 253 S N 2.234 117.861 115.700 -0.122 0.000 2.617 253 S HA 0.297 4.768 4.470 0.002 0.000 0.269 253 S C 1.025 175.553 174.600 -0.120 0.000 1.292 253 S CA -0.142 57.968 58.200 -0.150 0.000 1.010 253 S CB 0.492 63.661 63.200 -0.051 0.000 0.944 253 S HN 0.469 nan 8.310 nan 0.000 0.536 254 Y N 1.228 121.528 120.300 -0.000 0.000 2.151 254 Y HA -0.127 4.424 4.550 0.002 0.000 0.284 254 Y C 2.055 177.958 175.900 0.005 0.000 1.166 254 Y CA 1.540 59.642 58.100 0.003 0.000 1.163 254 Y CB -0.831 37.633 38.460 0.006 0.000 0.974 254 Y HN 0.578 nan 8.280 nan 0.000 0.511 255 I N -0.334 120.328 120.570 0.154 0.000 2.233 255 I HA -0.239 3.932 4.170 0.002 0.000 0.243 255 I C 2.184 178.335 176.117 0.058 0.000 1.093 255 I CA 1.341 62.695 61.300 0.090 0.000 1.380 255 I CB -0.417 37.623 38.000 0.067 0.000 1.067 255 I HN 0.209 nan 8.210 nan 0.000 0.413 256 E N 1.065 121.286 120.200 0.036 0.000 2.085 256 E HA -0.256 4.095 4.350 0.002 0.000 0.194 256 E C 2.347 178.966 176.600 0.032 0.000 0.994 256 E CA 1.399 57.812 56.400 0.022 0.000 0.801 256 E CB -0.236 29.463 29.700 -0.001 0.000 0.743 256 E HN 0.529 nan 8.360 nan 0.000 0.453 257 A N 1.210 124.050 122.820 0.033 0.000 1.883 257 A HA -0.219 4.103 4.320 0.002 0.000 0.217 257 A C 2.188 179.810 177.584 0.063 0.000 1.186 257 A CA 1.565 53.628 52.037 0.044 0.000 0.624 257 A CB -0.494 18.533 19.000 0.045 0.000 0.822 257 A HN 0.153 nan 8.150 nan 0.000 0.444 258 M N -0.704 118.939 119.600 0.071 0.000 2.159 258 M HA -0.135 4.346 4.480 0.002 0.000 0.263 258 M C 1.710 178.051 176.300 0.067 0.000 1.063 258 M CA 1.276 56.616 55.300 0.067 0.000 1.110 258 M CB -0.458 32.179 32.600 0.060 0.000 1.374 258 M HN 0.407 nan 8.290 nan 0.000 0.411 259 E N 0.241 120.478 120.200 0.062 0.000 2.358 259 E HA -0.014 4.338 4.350 0.002 0.000 0.195 259 E C 1.985 178.634 176.600 0.082 0.000 1.010 259 E CA 0.716 57.154 56.400 0.063 0.000 0.856 259 E CB -0.008 29.720 29.700 0.046 0.000 0.795 259 E HN 0.564 nan 8.360 nan 0.000 0.504 260 L N 0.618 121.893 121.223 0.087 0.000 2.240 260 L HA 0.042 4.383 4.340 0.002 0.000 0.211 260 L C 1.191 178.161 176.870 0.168 0.000 1.106 260 L CA 0.017 54.925 54.840 0.114 0.000 0.793 260 L CB -0.105 42.009 42.059 0.092 0.000 0.927 260 L HN -0.097 nan 8.230 nan 0.000 0.446 261 A N 0.239 123.139 122.820 0.135 0.000 2.396 261 A HA 0.330 4.651 4.320 0.002 0.000 0.279 261 A C -0.660 177.038 177.584 0.190 0.000 1.165 261 A CA -0.238 51.871 52.037 0.121 0.000 0.824 261 A CB -0.477 18.579 19.000 0.093 0.000 1.100 261 A HN 0.311 nan 8.150 nan 0.000 0.516 262 Y N 0.501 120.848 120.300 0.079 0.000 2.567 262 Y HA 0.732 5.283 4.550 0.002 0.000 0.333 262 Y C -0.769 175.217 175.900 0.144 0.000 1.106 262 Y CA -2.345 55.812 58.100 0.095 0.000 1.157 262 Y CB 0.914 39.408 38.460 0.056 0.000 1.277 262 Y HN 0.499 nan 8.280 nan 0.000 0.490 263 F N 1.672 121.688 119.950 0.109 0.000 2.405 263 F HA 0.637 5.165 4.527 0.002 0.000 0.355 263 F C 0.361 176.192 175.800 0.052 0.000 1.121 263 F CA -0.595 57.404 58.000 -0.001 0.000 1.112 263 F CB 1.120 40.131 39.000 0.020 0.000 1.126 263 F HN 0.866 nan 8.300 nan 0.000 0.481 264 G N 5.622 114.085 108.800 -0.561 0.000 4.943 264 G HA2 0.533 4.494 3.960 0.002 0.000 0.315 264 G HA3 0.533 4.494 3.960 0.002 0.000 0.315 264 G C -0.556 174.030 174.900 -0.524 0.000 1.437 264 G CA -0.292 44.315 45.100 -0.822 0.000 1.027 264 G HN 0.923 nan 8.290 nan 0.000 0.567 265 A N 1.134 123.571 122.820 -0.638 0.000 2.407 265 A HA 0.486 4.807 4.320 0.002 0.000 0.248 265 A C 0.772 178.165 177.584 -0.318 0.000 1.082 265 A CA -0.458 51.247 52.037 -0.554 0.000 0.785 265 A CB 0.325 18.737 19.000 -0.980 0.000 1.020 265 A HN 0.522 nan 8.150 nan 0.000 0.489 266 K N 1.735 122.018 120.400 -0.196 0.000 1.985 266 K HA 0.163 4.484 4.320 0.002 0.000 0.234 266 K C 0.434 176.995 176.600 -0.065 0.000 1.140 266 K CA 0.447 56.678 56.287 -0.093 0.000 1.141 266 K CB -0.691 31.776 32.500 -0.054 0.000 1.165 266 K HN 0.593 nan 8.250 nan 0.000 0.301 267 V N -1.163 118.721 119.914 -0.050 0.000 3.426 267 V HA 0.193 4.315 4.120 0.002 0.000 0.271 267 V C 0.231 176.351 176.094 0.043 0.000 1.530 267 V CA -0.724 61.568 62.300 -0.013 0.000 1.021 267 V CB -0.392 31.395 31.823 -0.061 0.000 0.824 267 V HN 0.642 nan 8.190 nan 0.000 0.432 268 L N 2.570 123.848 121.223 0.092 0.000 2.026 268 L HA -0.090 4.251 4.340 0.002 0.000 0.664 268 L C 0.119 177.071 176.870 0.137 0.000 1.025 268 L CA 0.118 55.029 54.840 0.118 0.000 1.374 268 L CB -1.225 40.869 42.059 0.057 0.000 2.148 268 L HN 0.945 nan 8.230 nan 0.000 1.004 269 H N 1.437 120.516 119.070 0.016 0.000 2.871 269 H HA 0.143 4.700 4.556 0.002 0.000 0.355 269 H C -1.873 173.461 175.328 0.010 0.000 1.092 269 H CA -1.548 54.507 56.048 0.012 0.000 1.420 269 H CB 0.148 29.917 29.762 0.012 0.000 1.400 269 H HN 0.215 nan 8.280 nan 0.000 0.604 270 P HA -0.175 nan 4.420 nan 0.000 0.217 270 P C 1.266 178.526 177.300 -0.068 0.000 1.148 270 P CA 1.400 64.501 63.100 0.002 0.000 0.828 270 P CB 0.133 31.845 31.700 0.020 0.000 0.783 271 R N -1.228 119.187 120.500 -0.142 0.000 2.193 271 R HA -0.046 4.295 4.340 0.002 0.000 0.229 271 R C 1.874 178.060 176.300 -0.191 0.000 1.110 271 R CA 1.478 57.436 56.100 -0.237 0.000 0.988 271 R CB -0.816 29.240 30.300 -0.406 0.000 0.871 271 R HN 0.242 nan 8.270 nan 0.000 0.458 272 T N 1.167 115.553 114.554 -0.281 0.000 2.857 272 T HA -0.013 4.338 4.350 0.002 0.000 0.266 272 T C 1.778 176.482 174.700 0.008 0.000 1.048 272 T CA 0.789 62.846 62.100 -0.071 0.000 1.139 272 T CB 0.050 68.797 68.868 -0.202 0.000 0.874 272 T HN 0.116 nan 8.240 nan 0.000 0.455 273 I N 1.369 121.935 120.570 -0.006 0.000 2.439 273 I HA -0.036 4.135 4.170 0.002 0.000 0.251 273 I C 2.493 178.604 176.117 -0.009 0.000 1.139 273 I CA 1.066 62.395 61.300 0.047 0.000 1.438 273 I CB -1.056 36.997 38.000 0.089 0.000 1.085 273 I HN 0.385 nan 8.210 nan 0.000 0.427 274 E N 1.814 121.997 120.200 -0.029 0.000 2.058 274 E HA -0.206 4.145 4.350 0.002 0.000 0.194 274 E C -0.556 175.988 176.600 -0.093 0.000 0.997 274 E CA 1.785 58.146 56.400 -0.065 0.000 0.801 274 E CB -0.576 29.091 29.700 -0.055 0.000 0.746 274 E HN 0.286 nan 8.360 nan 0.000 0.450 275 P HA -0.107 nan 4.420 nan 0.000 0.216 275 P C 0.959 178.301 177.300 0.068 0.000 1.153 275 P CA 1.966 65.009 63.100 -0.094 0.000 0.848 275 P CB -0.084 31.530 31.700 -0.143 0.000 0.787 276 A N -0.519 122.301 122.820 0.001 0.000 1.902 276 A HA -0.180 4.141 4.320 0.002 0.000 0.217 276 A C 2.294 179.661 177.584 -0.361 0.000 1.181 276 A CA 1.827 53.848 52.037 -0.027 0.000 0.623 276 A CB -1.551 17.505 19.000 0.093 0.000 0.818 276 A HN 0.125 nan 8.150 nan 0.000 0.443 277 M N -1.124 118.082 119.600 -0.656 0.000 2.213 277 M HA -0.170 4.311 4.480 0.002 0.000 0.263 277 M C 1.901 177.926 176.300 -0.457 0.000 1.062 277 M CA 2.071 56.720 55.300 -1.084 0.000 1.105 277 M CB -0.091 32.103 32.600 -0.676 0.000 1.385 277 M HN 0.411 nan 8.290 nan 0.000 0.417 278 E N 0.727 120.812 120.200 -0.193 0.000 2.047 278 E HA -0.126 4.225 4.350 0.002 0.000 0.191 278 E C 1.455 178.056 176.600 0.001 0.000 0.987 278 E CA 1.402 57.782 56.400 -0.033 0.000 0.799 278 E CB 0.073 29.825 29.700 0.087 0.000 0.752 278 E HN 0.400 nan 8.360 nan 0.000 0.449 279 K N -1.439 118.973 120.400 0.021 0.000 2.374 279 K HA 0.163 4.484 4.320 0.002 0.000 0.196 279 K C 0.515 177.091 176.600 -0.039 0.000 1.023 279 K CA 0.506 56.770 56.287 -0.037 0.000 1.103 279 K CB 0.724 33.145 32.500 -0.131 0.000 0.848 279 K HN 0.269 nan 8.250 nan 0.000 0.528 280 G N 2.364 111.125 108.800 -0.065 0.000 2.176 280 G HA2 -0.218 3.743 3.960 0.002 0.000 0.252 280 G HA3 -0.218 3.743 3.960 0.002 0.000 0.252 280 G C 0.080 175.056 174.900 0.126 0.000 1.024 280 G CA -0.174 44.946 45.100 0.033 0.000 0.755 280 G HN 0.206 nan 8.290 nan 0.000 0.507 281 I N 0.829 121.455 120.570 0.093 0.000 2.379 281 I HA 0.201 4.372 4.170 0.002 0.000 0.290 281 I C -1.830 174.421 176.117 0.223 0.000 1.063 281 I CA -2.105 59.266 61.300 0.117 0.000 1.351 281 I CB 0.332 38.375 38.000 0.071 0.000 1.410 281 I HN -0.115 nan 8.210 nan 0.000 0.505 282 P HA 0.162 nan 4.420 nan 0.000 0.268 282 P C -0.520 176.824 177.300 0.074 0.000 1.205 282 P CA -0.034 63.129 63.100 0.105 0.000 0.771 282 P CB 0.607 32.324 31.700 0.028 0.000 0.858 283 I N 3.773 124.367 120.570 0.040 0.000 2.377 283 I HA 0.340 4.511 4.170 0.002 0.000 0.293 283 I C -0.119 175.961 176.117 -0.061 0.000 0.987 283 I CA -0.781 60.524 61.300 0.009 0.000 1.185 283 I CB 0.978 39.002 38.000 0.040 0.000 1.341 283 I HN 0.223 nan 8.210 nan 0.000 0.455 284 L N 7.883 129.050 121.223 -0.093 0.000 2.343 284 L HA 0.521 4.862 4.340 0.002 0.000 0.278 284 L C -0.753 175.977 176.870 -0.234 0.000 0.996 284 L CA -0.406 54.340 54.840 -0.156 0.000 0.831 284 L CB 1.649 43.612 42.059 -0.159 0.000 1.232 284 L HN 0.278 nan 8.230 nan 0.000 0.413 285 V N 5.653 125.436 119.914 -0.219 0.000 2.383 285 V HA 0.514 4.635 4.120 0.002 0.000 0.275 285 V C 0.116 176.011 176.094 -0.331 0.000 1.036 285 V CA -0.584 61.572 62.300 -0.240 0.000 0.889 285 V CB 1.023 32.769 31.823 -0.129 0.000 0.985 285 V HN 0.679 nan 8.190 nan 0.000 0.459 286 K N 2.965 123.051 120.400 -0.523 0.000 2.385 286 K HA 0.432 4.753 4.320 0.002 0.000 0.248 286 K C -0.786 175.571 176.600 -0.405 0.000 0.955 286 K CA -1.020 54.870 56.287 -0.663 0.000 0.816 286 K CB 2.194 33.826 32.500 -1.447 0.000 1.250 286 K HN 0.521 nan 8.250 nan 0.000 0.434 287 N N 1.128 119.717 118.700 -0.184 0.000 2.420 287 N HA 0.080 4.821 4.740 0.002 0.000 0.249 287 N C 0.261 175.917 175.510 0.244 0.000 1.033 287 N CA 0.226 53.320 53.050 0.074 0.000 0.944 287 N CB 1.213 39.779 38.487 0.133 0.000 1.113 287 N HN 0.431 nan 8.380 nan 0.000 0.502 288 T N 2.992 117.723 114.554 0.295 0.000 2.803 288 T HA -0.089 4.262 4.350 0.002 0.000 0.269 288 T C 0.964 175.658 174.700 -0.010 0.000 1.052 288 T CA 1.384 63.629 62.100 0.242 0.000 1.136 288 T CB -0.201 68.604 68.868 -0.104 0.000 0.864 288 T HN 0.505 nan 8.240 nan 0.000 0.467 289 F N 0.995 121.112 119.950 0.278 0.000 2.765 289 F HA 0.329 4.858 4.527 0.002 0.000 0.302 289 F C 1.305 177.194 175.800 0.148 0.000 1.111 289 F CA -0.148 57.949 58.000 0.163 0.000 1.359 289 F CB 0.258 39.315 39.000 0.094 0.000 1.097 289 F HN 0.098 nan 8.300 nan 0.000 0.577 290 E N 1.206 121.579 120.200 0.288 0.000 3.544 290 E HA 0.142 4.493 4.350 0.002 0.000 0.264 290 E C -2.117 174.609 176.600 0.209 0.000 1.225 290 E CA -1.229 55.300 56.400 0.215 0.000 1.045 290 E CB 0.848 30.651 29.700 0.171 0.000 1.338 290 E HN -0.052 nan 8.360 nan 0.000 0.395 291 P HA -0.093 nan 4.420 nan 0.000 0.236 291 P C 0.558 177.996 177.300 0.231 0.000 1.172 291 P CA 0.661 63.986 63.100 0.374 0.000 0.759 291 P CB 0.487 32.431 31.700 0.406 0.000 0.843 292 E N -0.501 119.790 120.200 0.151 0.000 2.452 292 E HA 0.050 4.401 4.350 0.002 0.000 0.197 292 E C 0.900 177.532 176.600 0.054 0.000 1.022 292 E CA 0.062 56.520 56.400 0.098 0.000 0.890 292 E CB -0.216 29.536 29.700 0.088 0.000 0.918 292 E HN 0.129 nan 8.360 nan 0.000 0.496 293 S N 1.075 116.803 115.700 0.047 0.000 2.559 293 S HA -0.064 4.407 4.470 0.002 0.000 0.282 293 S C 1.216 175.795 174.600 -0.034 0.000 1.336 293 S CA -0.033 58.173 58.200 0.009 0.000 1.037 293 S CB 0.738 63.947 63.200 0.015 0.000 0.853 293 S HN 0.021 nan 8.310 nan 0.000 0.523 294 E N 2.305 122.476 120.200 -0.049 0.000 2.285 294 E HA 0.088 4.439 4.350 0.002 0.000 0.194 294 E C 1.466 177.998 176.600 -0.113 0.000 0.997 294 E CA 0.691 57.048 56.400 -0.071 0.000 0.845 294 E CB -0.593 29.070 29.700 -0.061 0.000 0.782 294 E HN 0.934 nan 8.360 nan 0.000 0.491 295 G N 0.759 109.484 108.800 -0.124 0.000 2.575 295 G HA2 -0.287 3.674 3.960 0.002 0.000 0.267 295 G HA3 -0.287 3.674 3.960 0.002 0.000 0.267 295 G C -0.096 174.716 174.900 -0.147 0.000 1.264 295 G CA 0.315 45.323 45.100 -0.154 0.000 0.935 295 G HN 0.222 nan 8.290 nan 0.000 0.568 296 T N 0.591 115.056 114.554 -0.148 0.000 2.840 296 T HA 0.519 4.870 4.350 0.002 0.000 0.287 296 T C -0.453 174.171 174.700 -0.126 0.000 0.991 296 T CA -0.313 61.710 62.100 -0.128 0.000 0.964 296 T CB 1.636 70.438 68.868 -0.110 0.000 0.954 296 T HN 0.766 nan 8.240 nan 0.000 0.438 297 L N 5.047 126.198 121.223 -0.120 0.000 2.276 297 L HA 0.608 4.949 4.340 0.002 0.000 0.286 297 L C -0.883 175.895 176.870 -0.153 0.000 1.061 297 L CA -0.356 54.409 54.840 -0.124 0.000 0.807 297 L CB 0.376 42.370 42.059 -0.109 0.000 1.177 297 L HN 0.604 nan 8.230 nan 0.000 0.429 298 I N 5.048 125.509 120.570 -0.182 0.000 2.355 298 I HA 0.526 4.697 4.170 0.002 0.000 0.288 298 I C -0.370 175.403 176.117 -0.574 0.000 0.999 298 I CA -0.152 60.964 61.300 -0.307 0.000 1.163 298 I CB 1.375 39.253 38.000 -0.204 0.000 1.316 298 I HN 0.666 nan 8.210 nan 0.000 0.454 299 T N 0.710 114.818 114.554 -0.743 0.000 2.843 299 T HA 0.224 4.575 4.350 0.002 0.000 0.302 299 T C 0.567 174.903 174.700 -0.608 0.000 1.232 299 T CA -0.993 60.665 62.100 -0.737 0.000 1.009 299 T CB 1.561 70.278 68.868 -0.251 0.000 1.254 299 T HN 0.641 nan 8.240 nan 0.000 0.504 300 N N 0.722 119.372 118.700 -0.083 0.000 2.457 300 N HA -0.156 4.585 4.740 0.002 0.000 0.180 300 N C 1.137 176.670 175.510 0.039 0.000 1.050 300 N CA 0.754 53.897 53.050 0.155 0.000 0.906 300 N CB -0.197 38.478 38.487 0.313 0.000 0.968 300 N HN 0.825 nan 8.380 nan 0.000 0.445 301 D N 0.826 121.222 120.400 -0.007 0.000 2.311 301 D HA -0.271 4.370 4.640 0.002 0.000 0.204 301 D C 0.759 177.047 176.300 -0.019 0.000 1.000 301 D CA 0.723 54.715 54.000 -0.015 0.000 0.910 301 D CB -0.018 40.761 40.800 -0.035 0.000 0.900 301 D HN 0.208 nan 8.370 nan 0.000 0.463 302 M N -1.489 118.093 119.600 -0.029 0.000 7.319 302 M HA -0.258 4.223 4.480 0.002 0.000 0.181 302 M C 0.023 176.308 176.300 -0.024 0.000 0.480 302 M CA 2.999 58.288 55.300 -0.018 0.000 1.311 302 M CB -1.346 31.254 32.600 0.000 0.000 0.421 302 M HN 0.640 nan 8.290 nan 0.000 0.232 303 E N -1.434 118.756 120.200 -0.016 0.000 7.484 303 E HA 0.123 4.474 4.350 0.002 0.000 0.198 303 E C -0.194 176.395 176.600 -0.018 0.000 0.894 303 E CA 1.105 57.495 56.400 -0.017 0.000 1.682 303 E CB -1.917 27.770 29.700 -0.022 0.000 0.895 303 E HN 1.101 nan 8.360 nan 0.000 0.264 304 M N 1.731 121.323 119.600 -0.013 0.000 4.602 304 M HA 0.130 4.611 4.480 0.002 0.000 0.325 304 M C 1.678 177.969 176.300 -0.015 0.000 1.049 304 M CA 3.577 58.869 55.300 -0.013 0.000 1.056 304 M CB -0.408 32.186 32.600 -0.009 0.000 1.098 304 M HN 2.349 nan 8.290 nan 0.000 0.757 305 S N -1.571 114.121 115.700 -0.013 0.000 3.926 305 S HA -0.073 4.399 4.470 0.002 0.000 0.478 305 S C -0.305 174.286 174.600 -0.014 0.000 0.830 305 S CA 0.236 58.427 58.200 -0.015 0.000 1.318 305 S CB -2.826 60.362 63.200 -0.020 0.000 0.848 305 S HN 1.086 nan 8.310 nan 0.000 0.628 306 D N 1.123 121.516 120.400 -0.010 0.000 2.601 306 D HA 0.445 5.086 4.640 0.002 0.000 0.229 306 D C 0.500 176.794 176.300 -0.010 0.000 1.140 306 D CA 0.948 54.943 54.000 -0.008 0.000 0.862 306 D CB 0.497 41.295 40.800 -0.004 0.000 1.192 306 D HN 1.332 nan 8.370 nan 0.000 0.480 307 S N 0.311 116.005 115.700 -0.010 0.000 2.686 307 S HA 0.551 5.022 4.470 0.002 0.000 0.270 307 S C 1.328 175.924 174.600 -0.007 0.000 1.194 307 S CA -0.360 57.837 58.200 -0.004 0.000 0.990 307 S CB 0.671 63.869 63.200 -0.004 0.000 1.029 307 S HN 0.478 nan 8.310 nan 0.000 0.560 308 I N 0.819 121.388 120.570 -0.001 0.000 2.490 308 I HA 0.102 4.273 4.170 0.002 0.000 0.234 308 I C 0.136 176.232 176.117 -0.034 0.000 1.066 308 I CA 0.249 61.538 61.300 -0.018 0.000 1.405 308 I CB -0.328 37.661 38.000 -0.018 0.000 1.191 308 I HN 0.273 nan 8.210 nan 0.000 0.433 309 V N 2.414 122.306 119.914 -0.037 0.000 2.508 309 V HA 0.003 4.125 4.120 0.002 0.000 0.281 309 V C 0.994 177.077 176.094 -0.018 0.000 1.041 309 V CA 0.293 62.561 62.300 -0.052 0.000 1.016 309 V CB 1.056 32.829 31.823 -0.083 0.000 0.984 309 V HN 0.301 nan 8.190 nan 0.000 0.478 310 K N 2.874 123.262 120.400 -0.019 0.000 2.287 310 K HA 0.524 4.845 4.320 0.002 0.000 0.199 310 K C 0.504 177.108 176.600 0.007 0.000 1.061 310 K CA 0.831 57.112 56.287 -0.010 0.000 0.976 310 K CB 0.626 33.118 32.500 -0.013 0.000 0.898 310 K HN 0.852 nan 8.250 nan 0.000 0.492 311 A N 0.422 123.254 122.820 0.021 0.000 2.599 311 A HA 0.629 4.950 4.320 0.002 0.000 0.290 311 A C -1.653 175.969 177.584 0.063 0.000 1.101 311 A CA -0.776 51.295 52.037 0.057 0.000 0.674 311 A CB 1.129 20.167 19.000 0.062 0.000 1.277 311 A HN 0.116 nan 8.150 nan 0.000 0.419 312 I N 1.734 122.364 120.570 0.100 0.000 2.500 312 I HA 0.417 4.588 4.170 0.002 0.000 0.286 312 I C 0.173 176.329 176.117 0.065 0.000 1.063 312 I CA -0.379 60.972 61.300 0.085 0.000 1.062 312 I CB 2.209 40.289 38.000 0.133 0.000 1.223 312 I HN 0.723 nan 8.210 nan 0.000 0.435 313 S N 3.482 119.194 115.700 0.020 0.000 2.638 313 S HA 0.879 5.350 4.470 0.002 0.000 0.298 313 S C -0.258 174.264 174.600 -0.130 0.000 1.111 313 S CA -0.506 57.689 58.200 -0.008 0.000 1.027 313 S CB 2.119 65.347 63.200 0.046 0.000 1.064 313 S HN 0.668 nan 8.310 nan 0.000 0.525 314 T N -1.041 113.387 114.554 -0.210 0.000 2.903 314 T HA 0.746 5.097 4.350 0.002 0.000 0.299 314 T C -0.847 173.527 174.700 -0.543 0.000 1.093 314 T CA -0.862 61.060 62.100 -0.298 0.000 1.002 314 T CB 0.778 69.543 68.868 -0.170 0.000 1.127 314 T HN 0.688 nan 8.240 nan 0.000 0.488 315 I N 2.409 122.696 120.570 -0.471 0.000 2.512 315 I HA 0.394 4.565 4.170 0.002 0.000 0.287 315 I C 0.600 176.596 176.117 -0.202 0.000 1.069 315 I CA -0.996 60.029 61.300 -0.458 0.000 1.056 315 I CB 2.373 40.086 38.000 -0.479 0.000 1.229 315 I HN 0.931 nan 8.210 nan 0.000 0.429 316 K N 3.238 123.571 120.400 -0.110 0.000 2.360 316 K HA 0.144 4.465 4.320 0.002 0.000 0.196 316 K C 0.591 177.174 176.600 -0.028 0.000 1.049 316 K CA 0.017 56.267 56.287 -0.061 0.000 1.049 316 K CB 0.191 32.665 32.500 -0.044 0.000 0.881 316 K HN 0.564 nan 8.250 nan 0.000 0.542 317 N N 2.114 120.808 118.700 -0.010 0.000 2.375 317 N HA 0.006 4.748 4.740 0.002 0.000 0.220 317 N C 0.083 175.599 175.510 0.010 0.000 1.170 317 N CA -0.026 53.027 53.050 0.005 0.000 0.833 317 N CB 0.204 38.702 38.487 0.018 0.000 1.069 317 N HN 0.186 nan 8.380 nan 0.000 0.479 318 V N -3.624 116.290 119.914 -0.000 0.000 3.096 318 V HA 1.001 5.122 4.120 0.002 0.000 0.319 318 V C -0.072 176.028 176.094 0.010 0.000 1.103 318 V CA -1.320 60.985 62.300 0.009 0.000 1.016 318 V CB 1.354 33.175 31.823 -0.003 0.000 1.090 318 V HN 0.266 nan 8.190 nan 0.000 0.449 319 A N 1.966 124.798 122.820 0.019 0.000 2.498 319 A HA 0.859 5.180 4.320 0.002 0.000 0.298 319 A C -1.447 176.151 177.584 0.023 0.000 1.075 319 A CA -0.639 51.410 52.037 0.020 0.000 0.714 319 A CB 1.819 20.833 19.000 0.024 0.000 1.299 319 A HN 1.491 nan 8.150 nan 0.000 0.407 320 L N 2.151 123.387 121.223 0.021 0.000 2.298 320 L HA 0.697 5.038 4.340 0.002 0.000 0.284 320 L C -1.190 175.692 176.870 0.020 0.000 1.013 320 L CA -0.331 54.522 54.840 0.021 0.000 0.824 320 L CB 0.568 42.639 42.059 0.019 0.000 1.221 320 L HN 0.556 nan 8.230 nan 0.000 0.418 321 I N 5.295 125.878 120.570 0.020 0.000 2.354 321 I HA 0.350 4.521 4.170 0.002 0.000 0.292 321 I C -0.139 175.978 176.117 0.000 0.000 0.989 321 I CA -0.378 60.931 61.300 0.014 0.000 1.188 321 I CB 1.352 39.363 38.000 0.018 0.000 1.342 321 I HN 0.615 nan 8.210 nan 0.000 0.457 322 N N 8.285 126.983 118.700 -0.002 0.000 2.444 322 N HA 0.464 5.205 4.740 0.002 0.000 0.262 322 N C -1.241 174.260 175.510 -0.015 0.000 0.974 322 N CA -0.386 52.656 53.050 -0.013 0.000 0.933 322 N CB 1.215 39.702 38.487 -0.000 0.000 1.137 322 N HN 0.484 nan 8.380 nan 0.000 0.498 323 I N 4.265 124.804 120.570 -0.052 0.000 2.362 323 I HA 0.522 4.693 4.170 0.002 0.000 0.289 323 I C -0.805 175.342 176.117 0.049 0.000 0.994 323 I CA -0.461 60.817 61.300 -0.037 0.000 1.158 323 I CB 0.845 38.781 38.000 -0.107 0.000 1.315 323 I HN 0.385 nan 8.210 nan 0.000 0.451 324 F N 2.619 122.520 119.950 -0.082 0.000 3.174 324 F HA 0.492 5.019 4.527 0.001 0.000 0.333 324 F C 0.453 176.197 175.800 -0.094 0.000 1.090 324 F CA -0.230 57.707 58.000 -0.104 0.000 0.853 324 F CB 0.862 39.814 39.000 -0.081 0.000 1.463 324 F HN 0.445 nan 8.300 nan 0.000 0.451 325 G N -0.036 108.647 108.800 -0.196 0.000 3.859 325 G HA2 0.271 4.232 3.960 0.002 0.000 0.198 325 G HA3 0.271 4.232 3.960 0.002 0.000 0.198 325 G C 1.144 175.476 174.900 -0.947 0.000 0.972 325 G CA 0.808 45.303 45.100 -1.008 0.000 0.882 325 G HN 1.471 nan 8.290 nan 0.000 0.364 326 A N 0.760 123.325 122.820 -0.425 0.000 1.969 326 A HA 0.035 4.356 4.320 0.002 0.000 0.223 326 A C 2.455 179.837 177.584 -0.337 0.000 1.218 326 A CA 3.041 54.889 52.037 -0.315 0.000 0.667 326 A CB -0.998 17.870 19.000 -0.221 0.000 0.826 326 A HN 1.568 nan 8.150 nan 0.000 0.472 327 G N -2.831 105.750 108.800 -0.365 0.000 3.141 327 G HA2 0.333 4.294 3.960 0.002 0.000 0.218 327 G HA3 0.333 4.294 3.960 0.002 0.000 0.218 327 G C 1.103 175.827 174.900 -0.293 0.000 1.170 327 G CA 1.076 46.021 45.100 -0.258 0.000 0.769 327 G HN 0.901 nan 8.290 nan 0.000 0.546 328 M N 0.130 119.390 119.600 -0.566 0.000 2.561 328 M HA 0.518 4.999 4.480 0.002 0.000 0.238 328 M C 1.077 177.315 176.300 -0.104 0.000 1.131 328 M CA 0.298 55.305 55.300 -0.489 0.000 1.046 328 M CB -0.622 30.824 32.600 -1.923 0.000 1.532 328 M HN 0.255 nan 8.290 nan 0.000 0.497 329 V N 0.627 120.459 119.914 -0.138 0.000 2.546 329 V HA 0.823 4.944 4.120 0.002 0.000 0.284 329 V C 0.674 176.772 176.094 0.007 0.000 1.050 329 V CA 0.674 62.969 62.300 -0.009 0.000 0.981 329 V CB 0.371 32.172 31.823 -0.036 0.000 0.990 329 V HN 2.064 nan 8.190 nan 0.000 0.474 330 G N 4.152 112.976 108.800 0.039 0.000 2.503 330 G HA2 -0.193 3.768 3.960 0.002 0.000 0.235 330 G HA3 -0.193 3.768 3.960 0.002 0.000 0.235 330 G C 0.291 175.215 174.900 0.041 0.000 1.179 330 G CA 0.030 45.148 45.100 0.030 0.000 0.944 330 G HN 1.945 nan 8.290 nan 0.000 0.580 331 V N 2.529 122.461 119.914 0.031 0.000 3.099 331 V HA 0.533 4.654 4.120 0.002 0.000 0.387 331 V C 0.961 177.080 176.094 0.041 0.000 1.358 331 V CA 1.034 63.356 62.300 0.036 0.000 1.528 331 V CB -1.068 30.771 31.823 0.027 0.000 1.342 331 V HN 1.538 nan 8.190 nan 0.000 0.513 332 S N 0.736 116.468 115.700 0.053 0.000 2.462 332 S HA 0.542 5.013 4.470 0.002 0.000 0.294 332 S C 1.180 175.833 174.600 0.088 0.000 1.144 332 S CA -0.020 58.217 58.200 0.062 0.000 1.088 332 S CB 1.663 64.894 63.200 0.052 0.000 1.009 332 S HN 0.523 nan 8.310 nan 0.000 0.484 333 G N 1.519 110.372 108.800 0.090 0.000 2.882 333 G HA2 -0.009 3.952 3.960 0.002 0.000 0.206 333 G HA3 -0.009 3.952 3.960 0.002 0.000 0.206 333 G C 1.155 176.137 174.900 0.136 0.000 1.155 333 G CA 0.558 45.718 45.100 0.101 0.000 0.800 333 G HN 0.908 nan 8.290 nan 0.000 0.524 334 T N -0.343 114.309 114.554 0.163 0.000 2.699 334 T HA -0.141 4.210 4.350 0.002 0.000 0.268 334 T C 2.614 177.404 174.700 0.150 0.000 1.036 334 T CA 1.605 63.835 62.100 0.218 0.000 1.147 334 T CB -0.453 68.556 68.868 0.236 0.000 0.862 334 T HN 0.306 nan 8.240 nan 0.000 0.446 335 A N 2.264 125.153 122.820 0.115 0.000 1.883 335 A HA 0.209 4.530 4.320 0.002 0.000 0.217 335 A C 2.868 180.525 177.584 0.121 0.000 1.186 335 A CA 2.262 54.340 52.037 0.068 0.000 0.624 335 A CB -1.489 17.599 19.000 0.146 0.000 0.822 335 A HN 0.776 nan 8.150 nan 0.000 0.444 336 A N -0.888 122.023 122.820 0.151 0.000 1.972 336 A HA -0.136 4.185 4.320 0.002 0.000 0.219 336 A C 2.215 179.867 177.584 0.114 0.000 1.169 336 A CA 1.919 54.050 52.037 0.156 0.000 0.635 336 A CB -0.380 18.687 19.000 0.112 0.000 0.810 336 A HN 0.478 nan 8.150 nan 0.000 0.446 337 R N -0.460 120.097 120.500 0.095 0.000 2.073 337 R HA 0.112 4.453 4.340 0.002 0.000 0.229 337 R C 1.932 178.242 176.300 0.017 0.000 1.120 337 R CA 1.240 57.377 56.100 0.061 0.000 0.967 337 R CB -0.423 29.973 30.300 0.159 0.000 0.862 337 R HN 0.594 nan 8.270 nan 0.000 0.436 338 I N -0.396 120.168 120.570 -0.009 0.000 2.179 338 I HA -0.275 3.896 4.170 0.002 0.000 0.242 338 I C 1.240 177.204 176.117 -0.254 0.000 1.088 338 I CA 1.340 62.535 61.300 -0.175 0.000 1.357 338 I CB -0.141 37.599 38.000 -0.434 0.000 1.051 338 I HN 0.117 nan 8.210 nan 0.000 0.409 339 F N 0.615 120.595 119.950 0.050 0.000 2.558 339 F HA -0.030 4.497 4.527 0.001 0.000 0.298 339 F C 2.328 178.133 175.800 0.008 0.000 1.119 339 F CA 0.691 58.704 58.000 0.022 0.000 1.451 339 F CB -0.614 38.393 39.000 0.011 0.000 1.091 339 F HN -0.052 nan 8.300 nan 0.000 0.563 340 K N 0.871 121.347 120.400 0.128 0.000 2.007 340 K HA -0.100 4.221 4.320 0.002 0.000 0.206 340 K C 2.374 178.987 176.600 0.022 0.000 1.047 340 K CA 1.164 57.486 56.287 0.060 0.000 0.937 340 K CB -0.322 32.191 32.500 0.022 0.000 0.718 340 K HN 0.168 nan 8.250 nan 0.000 0.438 341 A N 1.168 123.975 122.820 -0.020 0.000 1.948 341 A HA -0.170 4.151 4.320 0.002 0.000 0.220 341 A C 1.988 179.577 177.584 0.007 0.000 1.177 341 A CA 1.347 53.360 52.037 -0.040 0.000 0.636 341 A CB -0.473 18.474 19.000 -0.089 0.000 0.815 341 A HN 0.282 nan 8.150 nan 0.000 0.449 342 L N -0.490 120.760 121.223 0.043 0.000 2.131 342 L HA 0.048 4.389 4.340 0.002 0.000 0.206 342 L C 2.702 179.616 176.870 0.073 0.000 1.087 342 L CA 1.591 56.476 54.840 0.075 0.000 0.767 342 L CB -1.451 40.688 42.059 0.132 0.000 0.917 342 L HN 0.384 nan 8.230 nan 0.000 0.441 343 G N 0.028 108.875 108.800 0.079 0.000 2.446 343 G HA2 -0.290 3.671 3.960 0.002 0.000 0.217 343 G HA3 -0.290 3.671 3.960 0.002 0.000 0.217 343 G C 1.373 176.291 174.900 0.030 0.000 1.168 343 G CA 0.898 46.028 45.100 0.051 0.000 0.771 343 G HN 0.611 nan 8.290 nan 0.000 0.551 344 E N 0.006 120.219 120.200 0.023 0.000 2.204 344 E HA -0.081 4.270 4.350 0.002 0.000 0.194 344 E C 1.580 178.190 176.600 0.017 0.000 0.989 344 E CA 0.984 57.392 56.400 0.013 0.000 0.824 344 E CB -0.141 29.560 29.700 0.001 0.000 0.756 344 E HN 0.308 nan 8.360 nan 0.000 0.477 345 E N 0.716 120.930 120.200 0.023 0.000 2.479 345 E HA -0.023 4.329 4.350 0.002 0.000 0.193 345 E C -0.171 176.450 176.600 0.036 0.000 1.049 345 E CA 0.202 56.618 56.400 0.027 0.000 0.870 345 E CB 0.211 29.927 29.700 0.028 0.000 0.944 345 E HN 0.303 nan 8.360 nan 0.000 0.492 346 E N -0.255 119.966 120.200 0.035 0.000 2.637 346 E HA -0.184 4.167 4.350 0.002 0.000 0.265 346 E C -0.616 176.015 176.600 0.051 0.000 1.073 346 E CA 0.418 56.841 56.400 0.038 0.000 0.778 346 E CB -1.229 28.496 29.700 0.042 0.000 1.362 346 E HN 0.056 nan 8.360 nan 0.000 0.413 347 V N 1.276 121.222 119.914 0.055 0.000 2.364 347 V HA 0.266 4.387 4.120 0.002 0.000 0.272 347 V C 0.187 176.323 176.094 0.070 0.000 1.036 347 V CA -0.320 62.022 62.300 0.070 0.000 0.880 347 V CB 1.208 33.073 31.823 0.069 0.000 0.991 347 V HN 0.369 nan 8.190 nan 0.000 0.460 348 N N 4.805 123.552 118.700 0.079 0.000 2.483 348 N HA 0.141 4.882 4.740 0.002 0.000 0.264 348 N C -0.837 174.721 175.510 0.079 0.000 1.197 348 N CA -0.168 52.913 53.050 0.052 0.000 0.927 348 N CB 1.638 40.193 38.487 0.112 0.000 1.065 348 N HN 0.599 nan 8.380 nan 0.000 0.461 349 V N 6.214 126.159 119.914 0.051 0.000 2.357 349 V HA 0.268 4.389 4.120 0.002 0.000 0.284 349 V C 0.780 176.900 176.094 0.045 0.000 1.018 349 V CA -0.426 61.919 62.300 0.075 0.000 0.841 349 V CB 0.917 32.816 31.823 0.126 0.000 0.991 349 V HN 0.710 nan 8.190 nan 0.000 0.437 350 I N 5.967 126.579 120.570 0.070 0.000 2.429 350 I HA 0.155 4.326 4.170 0.002 0.000 0.247 350 I C 0.036 176.180 176.117 0.045 0.000 1.099 350 I CA 0.768 62.111 61.300 0.072 0.000 1.422 350 I CB 0.153 38.209 38.000 0.093 0.000 1.112 350 I HN 0.367 nan 8.210 nan 0.000 0.430 351 L N 0.686 121.936 121.223 0.045 0.000 2.354 351 L HA 0.575 4.916 4.340 0.002 0.000 0.269 351 L C -0.763 176.138 176.870 0.051 0.000 1.005 351 L CA -0.533 54.330 54.840 0.039 0.000 0.819 351 L CB 2.022 44.103 42.059 0.037 0.000 1.311 351 L HN -0.062 nan 8.230 nan 0.000 0.423 352 I N 1.415 122.010 120.570 0.043 0.000 2.569 352 I HA 0.590 4.761 4.170 0.002 0.000 0.290 352 I C -0.708 175.435 176.117 0.043 0.000 1.088 352 I CA -0.414 60.925 61.300 0.065 0.000 1.047 352 I CB 2.212 40.258 38.000 0.078 0.000 1.237 352 I HN 0.582 nan 8.210 nan 0.000 0.421 353 S N 5.531 121.252 115.700 0.035 0.000 2.547 353 S HA 0.599 5.071 4.470 0.002 0.000 0.281 353 S C -1.135 173.463 174.600 -0.003 0.000 1.118 353 S CA -0.679 57.532 58.200 0.018 0.000 0.947 353 S CB 2.392 65.601 63.200 0.015 0.000 1.053 353 S HN 0.691 nan 8.310 nan 0.000 0.482 354 Q N 2.342 122.139 119.800 -0.005 0.000 2.275 354 Q HA 0.476 4.817 4.340 0.002 0.000 0.266 354 Q C -0.014 175.983 176.000 -0.004 0.000 1.002 354 Q CA -0.584 55.205 55.803 -0.024 0.000 0.761 354 Q CB 1.604 30.322 28.738 -0.032 0.000 1.255 354 Q HN 1.041 nan 8.270 nan 0.000 0.446 355 G N 1.074 109.872 108.800 -0.003 0.000 2.599 355 G HA2 0.057 4.018 3.960 0.002 0.000 0.264 355 G HA3 0.057 4.018 3.960 0.002 0.000 0.264 355 G C 0.768 175.678 174.900 0.018 0.000 1.200 355 G CA 0.181 45.284 45.100 0.005 0.000 0.896 355 G HN 0.675 nan 8.290 nan 0.000 0.536 356 S N -0.629 115.079 115.700 0.014 0.000 2.407 356 S HA -0.233 4.238 4.470 0.002 0.000 0.235 356 S C 2.521 177.136 174.600 0.026 0.000 1.036 356 S CA 2.457 60.667 58.200 0.017 0.000 1.013 356 S CB -0.440 62.765 63.200 0.008 0.000 0.820 356 S HN 0.905 nan 8.310 nan 0.000 0.476 357 S N -0.127 115.592 115.700 0.032 0.000 2.461 357 S HA 0.079 4.550 4.470 0.002 0.000 0.228 357 S C 0.772 175.411 174.600 0.066 0.000 1.005 357 S CA 0.993 59.215 58.200 0.037 0.000 0.942 357 S CB -0.555 62.665 63.200 0.034 0.000 0.776 357 S HN 0.711 nan 8.310 nan 0.000 0.514 358 E N -0.244 120.014 120.200 0.097 0.000 3.799 358 E HA -0.200 4.151 4.350 0.002 0.000 0.320 358 E C 0.748 177.582 176.600 0.390 0.000 0.760 358 E CA 1.190 57.697 56.400 0.178 0.000 1.153 358 E CB -2.408 27.378 29.700 0.143 0.000 1.589 358 E HN 0.888 nan 8.360 nan 0.000 0.448 359 T N -1.578 113.147 114.554 0.285 0.000 3.160 359 T HA 0.080 4.431 4.350 0.002 0.000 0.257 359 T C 0.448 175.651 174.700 0.839 0.000 1.147 359 T CA 0.196 62.493 62.100 0.328 0.000 1.064 359 T CB 0.165 69.082 68.868 0.081 0.000 0.949 359 T HN 0.101 nan 8.240 nan 0.000 0.526 360 N N 0.237 119.268 118.700 0.552 0.000 2.452 360 N HA 0.418 5.159 4.740 0.002 0.000 0.277 360 N C -1.971 173.343 175.510 -0.327 0.000 1.078 360 N CA -0.473 52.602 53.050 0.042 0.000 0.947 360 N CB 2.135 40.665 38.487 0.071 0.000 1.655 360 N HN 0.202 nan 8.380 nan 0.000 0.490 361 I N 1.344 121.605 120.570 -0.514 0.000 2.465 361 I HA 0.305 4.476 4.170 0.002 0.000 0.291 361 I C -0.017 175.996 176.117 -0.173 0.000 1.014 361 I CA -0.460 60.638 61.300 -0.337 0.000 1.093 361 I CB 1.989 39.728 38.000 -0.435 0.000 1.267 361 I HN 0.224 nan 8.210 nan 0.000 0.431 362 S N 6.728 122.381 115.700 -0.079 0.000 2.475 362 S HA 0.748 5.219 4.470 0.002 0.000 0.298 362 S C -0.527 174.079 174.600 0.010 0.000 1.119 362 S CA -0.546 57.637 58.200 -0.029 0.000 1.085 362 S CB 1.141 64.335 63.200 -0.011 0.000 1.028 362 S HN 0.317 nan 8.310 nan 0.000 0.489 363 L N 2.484 123.720 121.223 0.023 0.000 2.401 363 L HA 0.667 5.008 4.340 0.002 0.000 0.266 363 L C -1.093 175.808 176.870 0.050 0.000 0.991 363 L CA -1.013 53.862 54.840 0.060 0.000 0.818 363 L CB 2.003 44.111 42.059 0.081 0.000 1.321 363 L HN 0.291 nan 8.230 nan 0.000 0.413 364 V N 2.969 122.917 119.914 0.057 0.000 2.384 364 V HA 0.559 4.680 4.120 0.002 0.000 0.287 364 V C -0.016 176.116 176.094 0.063 0.000 1.020 364 V CA -0.599 61.729 62.300 0.047 0.000 0.850 364 V CB 1.835 33.678 31.823 0.032 0.000 0.987 364 V HN 0.535 nan 8.190 nan 0.000 0.436 365 V N 2.166 122.116 119.914 0.061 0.000 3.113 365 V HA 0.833 4.954 4.120 0.002 0.000 0.316 365 V C 0.180 176.314 176.094 0.066 0.000 1.125 365 V CA -0.803 61.541 62.300 0.074 0.000 1.026 365 V CB 2.090 33.956 31.823 0.073 0.000 1.080 365 V HN 0.837 nan 8.190 nan 0.000 0.444 366 S N -0.275 115.472 115.700 0.079 0.000 2.576 366 S HA 0.242 4.713 4.470 0.002 0.000 0.276 366 S C 0.864 175.491 174.600 0.046 0.000 1.339 366 S CA 0.355 58.593 58.200 0.063 0.000 1.039 366 S CB 0.933 64.177 63.200 0.073 0.000 0.902 366 S HN 0.969 nan 8.310 nan 0.000 0.516 367 E N 1.747 121.966 120.200 0.033 0.000 2.136 367 E HA -0.315 4.036 4.350 0.002 0.000 0.208 367 E C 1.812 178.428 176.600 0.027 0.000 1.035 367 E CA 2.187 58.602 56.400 0.025 0.000 0.838 367 E CB -0.207 29.503 29.700 0.017 0.000 0.748 367 E HN 0.966 nan 8.360 nan 0.000 0.459 368 E N -0.532 119.685 120.200 0.029 0.000 2.478 368 E HA -0.138 4.213 4.350 0.002 0.000 0.198 368 E C 0.806 177.428 176.600 0.036 0.000 1.046 368 E CA 0.822 57.239 56.400 0.028 0.000 0.870 368 E CB 0.132 29.847 29.700 0.025 0.000 0.818 368 E HN 0.177 nan 8.360 nan 0.000 0.527 369 D N 0.514 120.940 120.400 0.044 0.000 2.369 369 D HA 0.062 4.703 4.640 0.002 0.000 0.211 369 D C 1.656 177.983 176.300 0.044 0.000 1.077 369 D CA -0.027 54.003 54.000 0.050 0.000 0.842 369 D CB 0.738 41.578 40.800 0.066 0.000 0.947 369 D HN 0.029 nan 8.370 nan 0.000 0.509 370 V N 2.089 122.026 119.914 0.038 0.000 2.237 370 V HA -0.273 3.848 4.120 0.002 0.000 0.245 370 V C 2.131 178.245 176.094 0.032 0.000 1.046 370 V CA 2.274 64.595 62.300 0.034 0.000 1.007 370 V CB -0.496 31.344 31.823 0.029 0.000 0.638 370 V HN 0.238 nan 8.190 nan 0.000 0.445 371 D N 0.093 120.510 120.400 0.029 0.000 2.144 371 D HA -0.234 4.407 4.640 0.002 0.000 0.199 371 D C 1.959 178.276 176.300 0.028 0.000 0.984 371 D CA 1.366 55.382 54.000 0.026 0.000 0.834 371 D CB -0.504 40.309 40.800 0.022 0.000 0.955 371 D HN 0.378 nan 8.370 nan 0.000 0.465 372 K N 0.325 120.743 120.400 0.030 0.000 2.063 372 K HA -0.066 4.255 4.320 0.002 0.000 0.208 372 K C 2.148 178.768 176.600 0.034 0.000 1.048 372 K CA 1.386 57.692 56.287 0.031 0.000 0.928 372 K CB -0.158 32.364 32.500 0.036 0.000 0.713 372 K HN 0.191 nan 8.250 nan 0.000 0.442 373 A N 0.885 123.728 122.820 0.039 0.000 1.897 373 A HA -0.073 4.248 4.320 0.002 0.000 0.215 373 A C 2.046 179.656 177.584 0.042 0.000 1.181 373 A CA 0.972 53.035 52.037 0.042 0.000 0.620 373 A CB -0.487 18.541 19.000 0.047 0.000 0.821 373 A HN 0.229 nan 8.150 nan 0.000 0.443 374 L N -0.642 120.605 121.223 0.040 0.000 2.046 374 L HA -0.200 4.141 4.340 0.002 0.000 0.208 374 L C 2.539 179.436 176.870 0.044 0.000 1.077 374 L CA 1.686 56.553 54.840 0.044 0.000 0.747 374 L CB -0.462 41.619 42.059 0.037 0.000 0.896 374 L HN 0.340 nan 8.230 nan 0.000 0.432 375 K N 0.112 120.532 120.400 0.033 0.000 2.097 375 K HA -0.098 4.223 4.320 0.002 0.000 0.205 375 K C 2.290 178.902 176.600 0.020 0.000 1.050 375 K CA 1.199 57.502 56.287 0.026 0.000 0.938 375 K CB -0.245 32.267 32.500 0.020 0.000 0.718 375 K HN 0.267 nan 8.250 nan 0.000 0.442 376 A N 1.477 124.309 122.820 0.020 0.000 1.908 376 A HA -0.161 4.160 4.320 0.002 0.000 0.218 376 A C 2.120 179.702 177.584 -0.003 0.000 1.181 376 A CA 1.332 53.372 52.037 0.005 0.000 0.627 376 A CB -0.640 18.368 19.000 0.014 0.000 0.818 376 A HN 0.159 nan 8.150 nan 0.000 0.445 377 L N -0.935 120.317 121.223 0.048 0.000 2.027 377 L HA -0.179 4.162 4.340 0.002 0.000 0.206 377 L C 2.548 179.508 176.870 0.149 0.000 1.074 377 L CA 1.739 56.659 54.840 0.134 0.000 0.745 377 L CB -0.367 41.801 42.059 0.181 0.000 0.898 377 L HN 0.330 nan 8.230 nan 0.000 0.433 378 K N -0.533 119.928 120.400 0.102 0.000 2.280 378 K HA -0.201 4.120 4.320 0.002 0.000 0.202 378 K C 2.173 178.792 176.600 0.032 0.000 1.047 378 K CA 0.940 57.280 56.287 0.088 0.000 0.942 378 K CB -0.111 32.426 32.500 0.060 0.000 0.739 378 K HN 0.198 nan 8.250 nan 0.000 0.457 379 R N 1.098 121.588 120.500 -0.016 0.000 2.062 379 R HA -0.134 4.207 4.340 0.002 0.000 0.229 379 R C 1.918 178.136 176.300 -0.137 0.000 1.128 379 R CA 1.440 57.507 56.100 -0.056 0.000 0.960 379 R CB 0.073 30.342 30.300 -0.052 0.000 0.855 379 R HN -0.030 nan 8.270 nan 0.000 0.432 380 E N -0.764 119.273 120.200 -0.271 0.000 2.274 380 E HA -0.007 4.344 4.350 0.002 0.000 0.194 380 E C -0.148 175.966 176.600 -0.810 0.000 0.996 380 E CA 1.064 57.104 56.400 -0.599 0.000 0.840 380 E CB 0.198 29.381 29.700 -0.860 0.000 0.772 380 E HN 0.275 nan 8.360 nan 0.000 0.491 381 F N -3.313 116.640 119.950 0.005 0.000 3.180 381 F HA 0.584 5.112 4.527 0.001 0.000 0.181 381 F C 1.575 177.379 175.800 0.006 0.000 1.611 381 F CA -0.390 57.614 58.000 0.007 0.000 0.961 381 F CB 0.208 39.215 39.000 0.012 0.000 1.911 381 F HN -0.170 nan 8.300 nan 0.000 0.253 382 G N -1.909 107.042 108.800 0.252 0.000 3.159 382 G HA2 0.218 4.179 3.960 0.002 0.000 0.185 382 G HA3 0.218 4.179 3.960 0.002 0.000 0.185 382 G C -0.719 174.237 174.900 0.093 0.000 1.523 382 G CA 0.246 45.421 45.100 0.124 0.000 0.752 382 G HN 0.430 nan 8.290 nan 0.000 0.964 388 S N 0.412 116.126 115.700 0.023 0.000 2.569 388 S HA 0.052 4.523 4.470 0.002 0.000 0.274 388 S C 1.014 175.646 174.600 0.052 0.000 1.353 388 S CA 0.475 58.692 58.200 0.030 0.000 1.023 388 S CB 0.057 63.228 63.200 -0.047 0.000 0.876 388 S HN 0.376 nan 8.310 nan 0.000 0.540 389 F N 2.289 122.219 119.950 -0.034 0.000 2.714 389 F HA 0.343 4.871 4.527 0.002 0.000 0.294 389 F C 1.281 177.064 175.800 -0.029 0.000 1.120 389 F CA 0.094 58.070 58.000 -0.040 0.000 1.398 389 F CB -0.231 38.739 39.000 -0.050 0.000 1.120 389 F HN 0.428 nan 8.300 nan 0.000 0.589 390 L N 1.067 121.876 121.223 -0.691 0.000 2.275 390 L HA -0.077 4.264 4.340 0.002 0.000 0.215 390 L C 0.333 177.081 176.870 -0.203 0.000 1.119 390 L CA 0.422 54.959 54.840 -0.505 0.000 0.790 390 L CB -0.781 40.982 42.059 -0.494 0.000 0.919 390 L HN 0.187 nan 8.230 nan 0.000 0.443 391 N N 0.641 119.261 118.700 -0.134 0.000 2.520 391 N HA -0.042 4.699 4.740 0.002 0.000 0.273 391 N C 0.541 176.042 175.510 -0.015 0.000 1.155 391 N CA -0.034 52.983 53.050 -0.056 0.000 0.967 391 N CB 0.693 39.160 38.487 -0.033 0.000 1.092 391 N HN -0.055 nan 8.380 nan 0.000 0.457 392 N N 1.736 120.438 118.700 0.003 0.000 2.139 392 N HA -0.262 4.479 4.740 0.002 0.000 0.199 392 N C 0.026 175.564 175.510 0.047 0.000 1.003 392 N CA 1.071 54.138 53.050 0.029 0.000 0.892 392 N CB -0.232 38.277 38.487 0.036 0.000 1.039 392 N HN 0.565 nan 8.380 nan 0.000 0.461 393 N N -0.210 118.521 118.700 0.053 0.000 2.073 393 N HA -0.166 4.575 4.740 0.002 0.000 0.276 393 N C 0.461 175.970 175.510 -0.003 0.000 1.253 393 N CA 0.357 53.439 53.050 0.053 0.000 0.815 393 N CB 0.380 38.892 38.487 0.042 0.000 1.051 393 N HN 0.182 nan 8.380 nan 0.000 0.477 394 L N 3.913 125.091 121.223 -0.074 0.000 2.500 394 L HA 0.278 4.620 4.340 0.002 0.000 0.219 394 L C 0.631 177.332 176.870 -0.281 0.000 1.057 394 L CA 0.239 54.985 54.840 -0.156 0.000 0.854 394 L CB -0.118 41.858 42.059 -0.137 0.000 1.078 394 L HN 0.472 nan 8.230 nan 0.000 0.480 395 I N 0.999 121.340 120.570 -0.382 0.000 2.496 395 I HA 0.084 4.255 4.170 0.002 0.000 0.285 395 I C 1.230 177.246 176.117 -0.168 0.000 1.080 395 I CA 0.471 61.575 61.300 -0.327 0.000 1.404 395 I CB 1.059 38.769 38.000 -0.483 0.000 1.403 395 I HN 0.337 nan 8.210 nan 0.000 0.539 396 R N 2.769 123.202 120.500 -0.112 0.000 2.087 396 R HA 0.097 4.438 4.340 0.002 0.000 0.213 396 R C -0.360 175.927 176.300 -0.022 0.000 1.137 396 R CA 0.707 56.775 56.100 -0.054 0.000 1.022 396 R CB 0.424 30.692 30.300 -0.054 0.000 0.920 396 R HN 0.751 nan 8.270 nan 0.000 0.451 397 D N -0.563 119.833 120.400 -0.008 0.000 2.934 397 D HA 0.249 4.890 4.640 0.002 0.000 0.230 397 D C -1.639 174.672 176.300 0.017 0.000 1.204 397 D CA -0.402 53.603 54.000 0.007 0.000 0.873 397 D CB 2.408 43.215 40.800 0.011 0.000 1.645 397 D HN -0.219 nan 8.370 nan 0.000 0.502 398 V N 2.533 122.457 119.914 0.016 0.000 2.409 398 V HA 0.606 4.727 4.120 0.002 0.000 0.291 398 V C -0.009 176.096 176.094 0.018 0.000 1.020 398 V CA -0.677 61.634 62.300 0.019 0.000 0.848 398 V CB 1.309 33.147 31.823 0.024 0.000 0.990 398 V HN 0.572 nan 8.190 nan 0.000 0.430 399 S N 3.567 119.276 115.700 0.016 0.000 2.537 399 S HA 0.780 5.251 4.470 0.002 0.000 0.301 399 S C -0.966 173.643 174.600 0.015 0.000 1.092 399 S CA -0.478 57.731 58.200 0.015 0.000 1.048 399 S CB 1.859 65.068 63.200 0.014 0.000 1.053 399 S HN 0.609 nan 8.310 nan 0.000 0.501 400 V N 3.631 123.554 119.914 0.016 0.000 2.604 400 V HA 0.575 4.696 4.120 0.002 0.000 0.305 400 V C -1.399 174.705 176.094 0.016 0.000 1.043 400 V CA -0.601 61.709 62.300 0.017 0.000 0.888 400 V CB 2.000 33.834 31.823 0.019 0.000 0.995 400 V HN 0.958 nan 8.190 nan 0.000 0.429 401 D N 5.275 125.685 120.400 0.016 0.000 2.469 401 D HA 0.400 5.042 4.640 0.002 0.000 0.251 401 D C -0.499 175.810 176.300 0.015 0.000 1.173 401 D CA -0.307 53.703 54.000 0.015 0.000 0.882 401 D CB 1.551 42.361 40.800 0.016 0.000 1.129 401 D HN 0.524 nan 8.370 nan 0.000 0.549 402 K N 1.133 121.541 120.400 0.014 0.000 2.177 402 K HA 0.243 4.564 4.320 0.002 0.000 0.238 402 K C -0.155 176.451 176.600 0.010 0.000 1.015 402 K CA -0.669 55.626 56.287 0.012 0.000 0.922 402 K CB 0.936 33.443 32.500 0.012 0.000 1.127 402 K HN 0.275 nan 8.250 nan 0.000 0.469 403 D N 0.255 120.660 120.400 0.007 0.000 2.705 403 D HA -0.156 4.486 4.640 0.002 0.000 0.240 403 D C -1.047 175.255 176.300 0.004 0.000 1.137 403 D CA 0.568 54.570 54.000 0.005 0.000 0.677 403 D CB -0.871 39.933 40.800 0.006 0.000 1.049 403 D HN 0.058 nan 8.370 nan 0.000 0.427 404 V N -0.280 119.634 119.914 0.000 0.000 3.046 404 V HA 0.565 4.686 4.120 0.002 0.000 0.316 404 V C 0.158 176.239 176.094 -0.023 0.000 1.104 404 V CA -0.482 61.816 62.300 -0.003 0.000 1.006 404 V CB 2.767 34.593 31.823 0.004 0.000 1.058 404 V HN 0.461 nan 8.190 nan 0.000 0.440 405 C N 1.985 121.261 119.300 -0.039 0.000 2.667 405 C HA 0.780 5.241 4.460 0.002 0.000 0.323 405 C C -0.330 174.585 174.990 -0.125 0.000 1.214 405 C CA -0.692 58.276 59.018 -0.083 0.000 1.721 405 C CB 1.810 29.494 27.740 -0.093 0.000 2.275 405 C HN 0.612 nan 8.230 nan 0.000 0.491 406 V N 2.802 122.609 119.914 -0.179 0.000 2.513 406 V HA 0.577 4.698 4.120 0.002 0.000 0.299 406 V C -0.340 175.537 176.094 -0.361 0.000 1.035 406 V CA -0.233 61.919 62.300 -0.246 0.000 0.889 406 V CB 1.543 33.252 31.823 -0.190 0.000 0.988 406 V HN 0.659 nan 8.190 nan 0.000 0.440 407 I N 2.695 122.917 120.570 -0.580 0.000 2.569 407 I HA 0.549 4.720 4.170 0.002 0.000 0.296 407 I C -0.246 175.579 176.117 -0.487 0.000 1.028 407 I CA -0.155 60.776 61.300 -0.615 0.000 1.082 407 I CB 2.353 39.821 38.000 -0.888 0.000 1.264 407 I HN 0.538 nan 8.210 nan 0.000 0.429 408 S N 4.274 119.838 115.700 -0.226 0.000 2.561 408 S HA 0.538 5.009 4.470 0.002 0.000 0.303 408 S C -0.586 174.010 174.600 -0.007 0.000 1.110 408 S CA -0.635 57.521 58.200 -0.073 0.000 1.034 408 S CB 2.020 65.192 63.200 -0.046 0.000 1.010 408 S HN 0.253 nan 8.310 nan 0.000 0.482 409 V N 3.737 123.672 119.914 0.035 0.000 2.394 409 V HA 0.563 4.684 4.120 0.002 0.000 0.282 409 V C -0.373 175.707 176.094 -0.022 0.000 1.031 409 V CA -0.463 61.834 62.300 -0.005 0.000 0.881 409 V CB 1.390 33.168 31.823 -0.074 0.000 0.982 409 V HN 0.692 nan 8.190 nan 0.000 0.451 410 V N 3.354 123.257 119.914 -0.018 0.000 2.709 410 V HA 1.005 5.126 4.120 0.002 0.000 0.308 410 V C 0.240 176.323 176.094 -0.019 0.000 1.062 410 V CA -0.117 62.178 62.300 -0.008 0.000 0.901 410 V CB 1.913 33.746 31.823 0.017 0.000 1.003 410 V HN 1.116 nan 8.190 nan 0.000 0.425 411 G N 2.043 110.831 108.800 -0.021 0.000 2.433 411 G HA2 0.561 4.522 3.960 0.002 0.000 0.306 411 G HA3 0.561 4.522 3.960 0.002 0.000 0.306 411 G C 0.237 175.125 174.900 -0.019 0.000 1.627 411 G CA 0.192 45.279 45.100 -0.021 0.000 0.893 411 G HN 1.018 nan 8.290 nan 0.000 0.648 412 A N 0.695 123.507 122.820 -0.013 0.000 1.978 412 A HA 0.172 4.494 4.320 0.002 0.000 0.220 412 A C 2.613 180.189 177.584 -0.014 0.000 1.170 412 A CA 2.845 54.877 52.037 -0.009 0.000 0.636 412 A CB -0.626 18.370 19.000 -0.007 0.000 0.810 412 A HN 1.919 nan 8.150 nan 0.000 0.448 413 G N -1.211 107.578 108.800 -0.019 0.000 2.535 413 G HA2 -0.145 3.816 3.960 0.002 0.000 0.218 413 G HA3 -0.145 3.816 3.960 0.002 0.000 0.218 413 G C 1.403 176.288 174.900 -0.026 0.000 1.122 413 G CA 0.945 46.033 45.100 -0.020 0.000 0.769 413 G HN 0.503 nan 8.290 nan 0.000 0.549 414 M N 0.098 119.677 119.600 -0.034 0.000 2.492 414 M HA 0.068 4.549 4.480 0.002 0.000 0.262 414 M C 3.054 179.337 176.300 -0.029 0.000 1.090 414 M CA 0.944 56.217 55.300 -0.045 0.000 1.110 414 M CB -0.095 32.468 32.600 -0.061 0.000 1.407 414 M HN 0.381 nan 8.290 nan 0.000 0.470 415 R N 0.601 121.091 120.500 -0.017 0.000 2.132 415 R HA -0.126 4.215 4.340 0.002 0.000 0.233 415 R C 2.125 178.421 176.300 -0.007 0.000 1.125 415 R CA 2.255 58.350 56.100 -0.009 0.000 0.914 415 R CB -2.431 27.866 30.300 -0.004 0.000 0.845 415 R HN 0.586 nan 8.270 nan 0.000 0.431 416 G N -0.486 108.310 108.800 -0.007 0.000 2.712 416 G HA2 0.342 4.303 3.960 0.002 0.000 0.212 416 G HA3 0.342 4.303 3.960 0.002 0.000 0.212 416 G C 1.007 175.903 174.900 -0.007 0.000 1.142 416 G CA 0.531 45.629 45.100 -0.005 0.000 0.789 416 G HN 1.065 nan 8.290 nan 0.000 0.535 417 A N 1.156 123.968 122.820 -0.013 0.000 2.729 417 A HA 0.290 4.611 4.320 0.002 0.000 0.291 417 A C 0.594 178.169 177.584 -0.014 0.000 1.574 417 A CA 0.104 52.131 52.037 -0.016 0.000 1.194 417 A CB -0.445 18.537 19.000 -0.030 0.000 1.047 417 A HN 0.362 nan 8.150 nan 0.000 0.578 418 K N 0.978 121.375 120.400 -0.005 0.000 2.451 418 K HA 0.321 4.642 4.320 0.002 0.000 0.280 418 K C 1.330 177.932 176.600 0.002 0.000 1.020 418 K CA 1.003 57.291 56.287 0.001 0.000 1.008 418 K CB 0.357 32.860 32.500 0.004 0.000 0.917 418 K HN 1.175 nan 8.250 nan 0.000 0.478 419 G N 2.567 111.370 108.800 0.005 0.000 2.176 419 G HA2 -0.283 3.678 3.960 0.002 0.000 0.253 419 G HA3 -0.283 3.678 3.960 0.002 0.000 0.253 419 G C 0.716 175.614 174.900 -0.003 0.000 0.979 419 G CA 0.286 45.393 45.100 0.011 0.000 0.641 419 G HN 0.607 nan 8.290 nan 0.000 0.530 420 I N 1.550 122.097 120.570 -0.038 0.000 2.252 420 I HA 0.274 4.445 4.170 0.002 0.000 0.245 420 I C 2.922 178.931 176.117 -0.180 0.000 1.102 420 I CA 2.503 63.736 61.300 -0.113 0.000 1.385 420 I CB -0.570 37.343 38.000 -0.146 0.000 1.064 420 I HN 0.462 nan 8.210 nan 0.000 0.414 421 A N 0.279 123.035 122.820 -0.106 0.000 1.865 421 A HA -0.158 4.163 4.320 0.002 0.000 0.217 421 A C 2.480 180.065 177.584 0.002 0.000 1.191 421 A CA 1.959 53.949 52.037 -0.078 0.000 0.623 421 A CB -1.831 17.249 19.000 0.134 0.000 0.826 421 A HN 0.491 nan 8.150 nan 0.000 0.444 422 G N -0.496 108.351 108.800 0.078 0.000 2.469 422 G HA2 -0.297 3.664 3.960 0.002 0.000 0.219 422 G HA3 -0.297 3.664 3.960 0.002 0.000 0.219 422 G C 1.701 176.642 174.900 0.069 0.000 1.150 422 G CA 1.316 46.478 45.100 0.104 0.000 0.763 422 G HN 0.600 nan 8.290 nan 0.000 0.561 423 K N -0.310 120.112 120.400 0.037 0.000 2.025 423 K HA -0.014 4.307 4.320 0.002 0.000 0.207 423 K C 2.675 179.369 176.600 0.156 0.000 1.049 423 K CA 1.175 57.538 56.287 0.126 0.000 0.933 423 K CB -0.334 32.298 32.500 0.220 0.000 0.714 423 K HN 0.273 nan 8.250 nan 0.000 0.438 424 I N 0.762 121.229 120.570 -0.172 0.000 2.118 424 I HA -0.237 3.934 4.170 0.002 0.000 0.241 424 I C 2.138 178.043 176.117 -0.354 0.000 1.070 424 I CA 1.623 62.675 61.300 -0.413 0.000 1.327 424 I CB -0.993 36.466 38.000 -0.902 0.000 1.034 424 I HN 0.177 nan 8.210 nan 0.000 0.405 425 F N 0.259 120.129 119.950 -0.133 0.000 2.293 425 F HA -0.120 4.408 4.527 0.002 0.000 0.297 425 F C 2.633 178.382 175.800 -0.085 0.000 1.089 425 F CA 1.432 59.316 58.000 -0.192 0.000 1.377 425 F CB -1.112 37.761 39.000 -0.211 0.000 1.051 425 F HN 0.039 nan 8.300 nan 0.000 0.511 426 T N 0.162 114.791 114.554 0.125 0.000 2.720 426 T HA -0.239 4.112 4.350 0.002 0.000 0.268 426 T C 2.286 177.027 174.700 0.069 0.000 1.037 426 T CA 1.351 63.502 62.100 0.084 0.000 1.144 426 T CB -0.556 68.355 68.868 0.071 0.000 0.864 426 T HN 0.327 nan 8.240 nan 0.000 0.444 427 A N 1.025 123.895 122.820 0.084 0.000 1.877 427 A HA -0.062 4.259 4.320 0.002 0.000 0.216 427 A C 2.592 180.222 177.584 0.077 0.000 1.186 427 A CA 1.519 53.601 52.037 0.076 0.000 0.620 427 A CB -1.046 18.031 19.000 0.129 0.000 0.822 427 A HN 0.362 nan 8.150 nan 0.000 0.443 428 V N 0.177 120.134 119.914 0.072 0.000 2.287 428 V HA -0.273 3.848 4.120 0.002 0.000 0.248 428 V C 2.878 179.023 176.094 0.085 0.000 1.053 428 V CA 2.467 64.820 62.300 0.089 0.000 1.027 428 V CB -1.164 30.674 31.823 0.025 0.000 0.646 428 V HN 0.740 nan 8.190 nan 0.000 0.447 429 S N -0.105 115.636 115.700 0.068 0.000 2.370 429 S HA -0.300 4.171 4.470 0.002 0.000 0.226 429 S C 1.946 176.574 174.600 0.046 0.000 1.033 429 S CA 2.227 60.459 58.200 0.054 0.000 1.011 429 S CB -0.401 62.826 63.200 0.045 0.000 0.852 429 S HN 0.733 nan 8.310 nan 0.000 0.457 430 E N 0.624 120.850 120.200 0.043 0.000 2.204 430 E HA -0.066 4.285 4.350 0.002 0.000 0.194 430 E C 2.224 178.844 176.600 0.033 0.000 0.989 430 E CA 1.124 57.542 56.400 0.031 0.000 0.824 430 E CB -0.149 29.564 29.700 0.021 0.000 0.756 430 E HN 0.790 nan 8.360 nan 0.000 0.477 431 S N -0.914 114.814 115.700 0.048 0.000 2.522 431 S HA 0.071 4.542 4.470 0.002 0.000 0.227 431 S C 1.607 176.237 174.600 0.049 0.000 0.986 431 S CA 0.588 58.818 58.200 0.051 0.000 0.929 431 S CB 0.366 63.609 63.200 0.072 0.000 0.769 431 S HN 0.356 nan 8.310 nan 0.000 0.529 432 G N 0.211 109.041 108.800 0.049 0.000 2.176 432 G HA2 -0.023 3.938 3.960 0.002 0.000 0.232 432 G HA3 -0.023 3.938 3.960 0.002 0.000 0.232 432 G C 0.164 175.096 174.900 0.054 0.000 0.986 432 G CA -0.115 45.011 45.100 0.044 0.000 0.643 432 G HN 1.251 nan 8.290 nan 0.000 0.522 433 A N -0.051 122.814 122.820 0.075 0.000 2.316 433 A HA 0.678 4.999 4.320 0.002 0.000 0.284 433 A C 0.290 177.927 177.584 0.087 0.000 1.115 433 A CA -0.136 51.957 52.037 0.093 0.000 0.812 433 A CB 0.590 19.675 19.000 0.142 0.000 1.064 433 A HN 0.428 nan 8.150 nan 0.000 0.489 434 N N 1.359 120.108 118.700 0.080 0.000 2.421 434 N HA 0.333 5.074 4.740 0.002 0.000 0.285 434 N C -1.012 174.552 175.510 0.090 0.000 1.027 434 N CA -0.290 52.799 53.050 0.065 0.000 0.918 434 N CB 1.102 39.613 38.487 0.041 0.000 1.152 434 N HN 0.342 nan 8.380 nan 0.000 0.485 435 I N 4.354 124.962 120.570 0.064 0.000 2.347 435 I HA 0.114 4.286 4.170 0.002 0.000 0.294 435 I C 1.508 177.652 176.117 0.045 0.000 1.090 435 I CA -0.366 60.982 61.300 0.079 0.000 1.314 435 I CB -0.177 37.787 38.000 -0.059 0.000 1.423 435 I HN 0.614 nan 8.210 nan 0.000 0.503 436 K N 3.779 124.232 120.400 0.089 0.000 2.137 436 K HA 0.243 4.564 4.320 0.002 0.000 0.202 436 K C 0.730 177.352 176.600 0.038 0.000 1.052 436 K CA 0.888 57.206 56.287 0.051 0.000 0.961 436 K CB 0.458 32.991 32.500 0.054 0.000 0.741 436 K HN 0.671 nan 8.250 nan 0.000 0.452 437 M N 0.870 120.512 119.600 0.070 0.000 2.365 437 M HA 0.369 4.850 4.480 0.002 0.000 0.287 437 M C -2.037 174.321 176.300 0.097 0.000 1.154 437 M CA -0.531 54.801 55.300 0.053 0.000 0.941 437 M CB 1.821 34.452 32.600 0.051 0.000 1.704 437 M HN -0.120 nan 8.290 nan 0.000 0.479 438 I N 3.463 124.057 120.570 0.041 0.000 2.509 438 I HA 0.796 4.967 4.170 0.002 0.000 0.293 438 I C -0.564 175.600 176.117 0.079 0.000 1.020 438 I CA -0.726 60.621 61.300 0.079 0.000 1.088 438 I CB 2.241 40.185 38.000 -0.093 0.000 1.267 438 I HN 0.797 nan 8.210 nan 0.000 0.430 439 A N 5.646 128.544 122.820 0.129 0.000 2.499 439 A HA 0.474 4.795 4.320 0.002 0.000 0.280 439 A C -0.948 176.701 177.584 0.108 0.000 1.135 439 A CA -0.454 51.638 52.037 0.091 0.000 0.744 439 A CB 1.169 20.211 19.000 0.070 0.000 1.213 439 A HN 0.696 nan 8.150 nan 0.000 0.434 440 Q N 2.548 122.403 119.800 0.091 0.000 2.357 440 Q HA 0.515 4.856 4.340 0.002 0.000 0.266 440 Q C 0.367 176.397 176.000 0.050 0.000 1.021 440 Q CA -0.377 55.475 55.803 0.082 0.000 0.784 440 Q CB 1.484 30.280 28.738 0.097 0.000 1.243 440 Q HN 0.909 nan 8.270 nan 0.000 0.465 441 G N 1.010 109.834 108.800 0.040 0.000 2.651 441 G HA2 0.043 4.004 3.960 0.002 0.000 0.260 441 G HA3 0.043 4.004 3.960 0.002 0.000 0.260 441 G C 0.828 175.741 174.900 0.022 0.000 1.216 441 G CA 0.093 45.208 45.100 0.025 0.000 0.913 441 G HN 0.732 nan 8.290 nan 0.000 0.535 442 S N -1.497 114.212 115.700 0.015 0.000 2.607 442 S HA -0.082 4.389 4.470 0.002 0.000 0.224 442 S C 2.100 176.708 174.600 0.012 0.000 0.969 442 S CA 1.041 59.249 58.200 0.013 0.000 0.927 442 S CB -0.192 63.015 63.200 0.010 0.000 0.772 442 S HN 0.885 nan 8.310 nan 0.000 0.533 443 S N 1.139 116.846 115.700 0.013 0.000 2.489 443 S HA 0.072 4.543 4.470 0.002 0.000 0.228 443 S C 0.749 175.355 174.600 0.010 0.000 0.995 443 S CA 0.642 58.849 58.200 0.012 0.000 0.934 443 S CB -0.729 62.479 63.200 0.013 0.000 0.771 443 S HN 0.635 nan 8.310 nan 0.000 0.522 444 E N -0.952 119.255 120.200 0.012 0.000 3.547 444 E HA -0.172 4.179 4.350 0.002 0.000 0.300 444 E C 0.676 177.276 176.600 -0.000 0.000 0.857 444 E CA 0.710 57.115 56.400 0.007 0.000 1.039 444 E CB -1.979 27.723 29.700 0.003 0.000 1.524 444 E HN 0.543 nan 8.360 nan 0.000 0.457 445 V N 0.052 119.969 119.914 0.005 0.000 2.788 445 V HA -0.015 4.106 4.120 0.002 0.000 0.251 445 V C 0.900 176.995 176.094 0.002 0.000 1.068 445 V CA 1.217 63.518 62.300 0.001 0.000 1.090 445 V CB -0.089 31.740 31.823 0.010 0.000 0.710 445 V HN 0.283 nan 8.190 nan 0.000 0.467 446 N N 0.478 119.187 118.700 0.014 0.000 2.448 446 N HA 0.367 5.108 4.740 0.002 0.000 0.279 446 N C -1.361 174.175 175.510 0.043 0.000 1.025 446 N CA -0.370 52.695 53.050 0.024 0.000 0.898 446 N CB 1.709 40.216 38.487 0.033 0.000 1.303 446 N HN 0.200 nan 8.380 nan 0.000 0.495 447 I N 2.276 122.875 120.570 0.049 0.000 2.337 447 I HA 0.177 4.348 4.170 0.002 0.000 0.285 447 I C 0.046 176.283 176.117 0.201 0.000 1.041 447 I CA -0.325 61.045 61.300 0.117 0.000 1.199 447 I CB 1.038 39.067 38.000 0.049 0.000 1.370 447 I HN 0.286 nan 8.210 nan 0.000 0.470 448 S N 6.778 122.597 115.700 0.199 0.000 2.489 448 S HA 0.728 5.199 4.470 0.002 0.000 0.291 448 S C -0.518 174.264 174.600 0.304 0.000 1.151 448 S CA -0.491 57.804 58.200 0.160 0.000 1.082 448 S CB 0.974 64.215 63.200 0.068 0.000 1.019 448 S HN 0.470 nan 8.310 nan 0.000 0.492 449 F N 0.057 120.064 119.950 0.095 0.000 2.685 449 F HA 0.869 5.397 4.527 0.002 0.000 0.315 449 F C -1.510 174.330 175.800 0.067 0.000 1.126 449 F CA -1.267 56.803 58.000 0.117 0.000 0.950 449 F CB 0.825 39.983 39.000 0.262 0.000 1.360 449 F HN 0.235 nan 8.300 nan 0.000 0.469 450 V N 2.975 123.009 119.914 0.201 0.000 2.487 450 V HA 0.677 4.798 4.120 0.002 0.000 0.298 450 V C -0.244 175.938 176.094 0.146 0.000 1.028 450 V CA -0.590 61.747 62.300 0.062 0.000 0.860 450 V CB 1.538 33.390 31.823 0.049 0.000 0.991 450 V HN 0.863 nan 8.190 nan 0.000 0.427 451 I N -0.135 120.480 120.570 0.074 0.000 3.042 451 I HA 0.708 4.880 4.170 0.002 0.000 0.310 451 I C -0.740 175.405 176.117 0.047 0.000 1.117 451 I CA -1.069 60.295 61.300 0.106 0.000 1.003 451 I CB 2.078 40.181 38.000 0.171 0.000 1.228 451 I HN 0.302 nan 8.210 nan 0.000 0.443 452 D N 2.642 123.072 120.400 0.049 0.000 2.488 452 D HA -0.027 4.614 4.640 0.002 0.000 0.238 452 D C 0.810 177.121 176.300 0.019 0.000 1.138 452 D CA 0.475 54.493 54.000 0.029 0.000 0.873 452 D CB 1.240 42.059 40.800 0.031 0.000 1.183 452 D HN 0.758 nan 8.370 nan 0.000 0.458 453 E N 2.069 122.272 120.200 0.006 0.000 2.160 453 E HA -0.241 4.110 4.350 0.002 0.000 0.195 453 E C 1.600 178.202 176.600 0.003 0.000 0.991 453 E CA 1.077 57.474 56.400 -0.004 0.000 0.810 453 E CB 0.172 29.867 29.700 -0.008 0.000 0.742 453 E HN 0.467 nan 8.360 nan 0.000 0.466 454 K N 0.010 120.416 120.400 0.009 0.000 2.281 454 K HA -0.151 4.170 4.320 0.002 0.000 0.203 454 K C 0.984 177.595 176.600 0.017 0.000 1.046 454 K CA 1.761 58.055 56.287 0.011 0.000 0.938 454 K CB 0.135 32.643 32.500 0.013 0.000 0.737 454 K HN 0.036 nan 8.250 nan 0.000 0.458 455 D N 0.526 120.941 120.400 0.026 0.000 2.349 455 D HA -0.007 4.635 4.640 0.002 0.000 0.214 455 D C 1.602 177.926 176.300 0.040 0.000 1.063 455 D CA 0.029 54.053 54.000 0.039 0.000 0.847 455 D CB 0.271 41.105 40.800 0.057 0.000 0.933 455 D HN 0.127 nan 8.370 nan 0.000 0.513 456 L N 1.031 122.266 121.223 0.020 0.000 1.990 456 L HA -0.194 4.148 4.340 0.002 0.000 0.213 456 L C 2.072 178.950 176.870 0.013 0.000 1.072 456 L CA 1.610 56.453 54.840 0.005 0.000 0.755 456 L CB -0.777 41.270 42.059 -0.020 0.000 0.889 456 L HN 0.007 nan 8.230 nan 0.000 0.432 457 L N 0.000 121.229 121.223 0.009 0.000 1.994 457 L HA -0.215 4.126 4.340 0.002 0.000 0.208 457 L C 2.294 179.177 176.870 0.022 0.000 1.071 457 L CA 1.862 56.706 54.840 0.007 0.000 0.745 457 L CB -0.945 41.115 42.059 0.001 0.000 0.892 457 L HN 0.393 nan 8.230 nan 0.000 0.431 458 N N -1.132 117.585 118.700 0.030 0.000 2.205 458 N HA -0.226 4.515 4.740 0.002 0.000 0.186 458 N C 1.949 177.495 175.510 0.061 0.000 1.015 458 N CA 1.520 54.593 53.050 0.039 0.000 0.862 458 N CB -0.852 37.658 38.487 0.037 0.000 0.986 458 N HN 0.533 nan 8.380 nan 0.000 0.429 459 C N 0.082 119.429 119.300 0.079 0.000 2.500 459 C HA 0.066 4.527 4.460 0.002 0.000 0.279 459 C C 2.698 177.768 174.990 0.133 0.000 1.288 459 C CA 0.254 59.346 59.018 0.124 0.000 1.710 459 C CB -0.853 26.986 27.740 0.165 0.000 2.052 459 C HN 0.190 nan 8.230 nan 0.000 0.488 460 V N 1.311 121.283 119.914 0.097 0.000 2.295 460 V HA -0.183 3.938 4.120 0.002 0.000 0.246 460 V C 2.653 178.817 176.094 0.117 0.000 1.049 460 V CA 2.201 64.561 62.300 0.101 0.000 1.024 460 V CB -0.887 30.963 31.823 0.045 0.000 0.648 460 V HN 0.486 nan 8.190 nan 0.000 0.447 461 R N 0.228 120.771 120.500 0.072 0.000 2.091 461 R HA -0.232 4.109 4.340 0.002 0.000 0.238 461 R C 2.414 178.770 176.300 0.094 0.000 1.136 461 R CA 1.924 58.063 56.100 0.065 0.000 0.959 461 R CB -0.366 29.951 30.300 0.028 0.000 0.856 461 R HN 0.385 nan 8.270 nan 0.000 0.437 462 K N 0.636 121.084 120.400 0.081 0.000 2.002 462 K HA -0.125 4.196 4.320 0.002 0.000 0.209 462 K C 1.804 178.444 176.600 0.067 0.000 1.048 462 K CA 1.183 57.505 56.287 0.058 0.000 0.930 462 K CB -0.307 32.228 32.500 0.057 0.000 0.714 462 K HN -0.043 nan 8.250 nan 0.000 0.438 463 L N 1.053 122.371 121.223 0.159 0.000 2.042 463 L HA -0.185 4.156 4.340 0.002 0.000 0.210 463 L C 2.509 179.531 176.870 0.253 0.000 1.076 463 L CA 1.908 56.914 54.840 0.278 0.000 0.749 463 L CB -1.210 41.042 42.059 0.321 0.000 0.893 463 L HN 0.486 nan 8.230 nan 0.000 0.432 464 H N -0.315 118.823 119.070 0.113 0.000 2.293 464 H HA -0.188 4.369 4.556 0.002 0.000 0.300 464 H C 2.174 177.519 175.328 0.029 0.000 1.082 464 H CA 1.959 58.059 56.048 0.085 0.000 1.308 464 H CB 0.318 30.119 29.762 0.064 0.000 1.375 464 H HN 0.456 nan 8.280 nan 0.000 0.495 465 E N 0.433 120.699 120.200 0.110 0.000 2.070 465 E HA -0.210 4.141 4.350 0.002 0.000 0.197 465 E C 2.101 178.617 176.600 -0.141 0.000 1.004 465 E CA 1.468 57.869 56.400 0.003 0.000 0.805 465 E CB 0.127 29.831 29.700 0.007 0.000 0.744 465 E HN 0.162 nan 8.360 nan 0.000 0.451 466 K N -0.863 119.371 120.400 -0.276 0.000 2.155 466 K HA -0.065 4.256 4.320 0.002 0.000 0.203 466 K C 1.196 177.352 176.600 -0.740 0.000 1.052 466 K CA 1.126 57.041 56.287 -0.620 0.000 0.948 466 K CB 0.054 31.958 32.500 -0.994 0.000 0.728 466 K HN 0.181 nan 8.250 nan 0.000 0.448 467 F N -1.745 118.162 119.950 -0.072 0.000 2.784 467 F HA 0.248 4.776 4.527 0.002 0.000 0.323 467 F C 1.253 176.974 175.800 -0.132 0.000 1.085 467 F CA -0.223 57.725 58.000 -0.087 0.000 1.196 467 F CB 0.479 39.436 39.000 -0.072 0.000 1.053 467 F HN -0.147 nan 8.300 nan 0.000 0.578 468 I N -0.398 120.113 120.570 -0.099 0.000 3.366 468 I HA 0.074 4.245 4.170 0.002 0.000 0.267 468 I C 1.808 177.810 176.117 -0.192 0.000 1.149 468 I CA 0.665 61.827 61.300 -0.231 0.000 1.436 468 I CB -0.928 36.705 38.000 -0.613 0.000 1.379 468 I HN 0.031 nan 8.210 nan 0.000 0.460 469 E N 1.300 121.379 120.200 -0.202 0.000 2.150 469 E HA -0.087 4.264 4.350 0.002 0.000 0.193 469 E C 0.131 176.697 176.600 -0.056 0.000 0.985 469 E CA 0.257 56.614 56.400 -0.073 0.000 0.814 469 E CB 0.137 29.836 29.700 -0.001 0.000 0.752 469 E HN 0.288 nan 8.360 nan 0.000 0.466 470 K N 0.000 120.353 120.400 -0.078 0.000 2.780 470 K HA 0.000 4.321 4.320 0.002 0.000 0.191 470 K CA 0.000 56.246 56.287 -0.069 0.000 0.838 470 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 470 K HN 0.000 nan 8.250 nan 0.000 0.543