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 3ele_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXVVNESXYQ LGSVRSAIRE LFEYGKKRAA IVGKENVYDF SIGNPSIPAP DATA SEQUENCE QIVNDTIKEL VTDYDSVALH GYTSAQGDVE TRAAIAEFLN NTHGTHFNAD DATA SEQUENCE NLYXTXGAAA SLSICFRALT SDAYDEFITI APYFPEYKVF VNAAGARLVE DATA SEQUENCE VPADTEHFQI DFDALEERIN AHTRGVIINS PNNPSGTVYS EETIKKLSDL DATA SEQUENCE LEKKSKEIGR PIFIIADEPY REIVYDGIKV PFVTKYYDNT LVCYSYSKSL DATA SEQUENCE SLPGERIGYV LVPDEVYDKA ELYAAVCGAG RALGYVCAPS LFQKXIVKCQ DATA SEQUENCE GATGDINAYK ENRDLLYEGL TRIGYHCFKP DGAFYXFVKA LEDDSNAFCE DATA SEQUENCE KAKEEDVLIV AADGFGCPGW VRISYCVDRE XIKHSXPAFE KIYKKYNK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.881 174.900 -0.031 0.000 0.946 0 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 3 V N -0.587 119.313 119.914 -0.024 0.000 3.262 3 V HA 0.581 4.701 4.120 -0.000 0.000 0.313 3 V C 0.378 176.482 176.094 0.016 0.000 1.070 3 V CA -0.619 61.685 62.300 0.006 0.000 1.049 3 V CB 1.104 32.945 31.823 0.029 0.000 1.157 3 V HN 0.440 nan 8.190 nan 0.000 0.454 4 N N 1.061 119.783 118.700 0.036 0.000 2.452 4 N HA 0.025 4.765 4.740 -0.000 0.000 0.266 4 N C 0.917 176.473 175.510 0.076 0.000 1.209 4 N CA 0.412 53.487 53.050 0.043 0.000 0.929 4 N CB 0.976 39.487 38.487 0.040 0.000 1.063 4 N HN 0.846 nan 8.380 nan 0.000 0.472 5 E N 1.635 121.876 120.200 0.068 0.000 2.077 5 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 5 E C 0.472 177.156 176.600 0.139 0.000 0.989 5 E CA 0.794 57.263 56.400 0.115 0.000 0.800 5 E CB 0.060 29.806 29.700 0.076 0.000 0.746 5 E HN 0.577 nan 8.360 nan 0.000 0.452 9 Q N 1.315 121.029 119.800 -0.143 0.000 2.061 9 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 9 Q C 1.964 177.847 176.000 -0.195 0.000 0.984 9 Q CA 2.419 58.100 55.803 -0.204 0.000 0.846 9 Q CB -0.148 28.566 28.738 -0.040 0.000 0.902 9 Q HN 0.563 nan 8.270 nan 0.000 0.421 10 L N -0.327 120.828 121.223 -0.114 0.000 2.127 10 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 10 L C 2.171 178.975 176.870 -0.110 0.000 1.089 10 L CA 1.201 55.985 54.840 -0.093 0.000 0.757 10 L CB -0.525 41.505 42.059 -0.048 0.000 0.899 10 L HN 0.374 nan 8.230 nan 0.000 0.434 11 G N -1.694 107.024 108.800 -0.138 0.000 2.683 11 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.213 11 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.213 11 G C 1.567 176.363 174.900 -0.173 0.000 1.142 11 G CA 0.734 45.761 45.100 -0.122 0.000 0.793 11 G HN 0.496 nan 8.290 nan 0.000 0.534 12 S N -0.729 114.789 115.700 -0.304 0.000 2.506 12 S HA 0.242 4.712 4.470 -0.000 0.000 0.219 12 S C 0.546 175.028 174.600 -0.197 0.000 1.031 12 S CA -0.193 57.828 58.200 -0.298 0.000 0.911 12 S CB 0.438 63.289 63.200 -0.581 0.000 0.812 12 S HN -0.067 nan 8.310 nan 0.000 0.497 13 V N 3.270 123.074 119.914 -0.183 0.000 2.427 13 V HA 0.626 4.746 4.120 -0.000 0.000 0.268 13 V C 0.864 176.903 176.094 -0.093 0.000 1.046 13 V CA -0.201 62.026 62.300 -0.121 0.000 0.970 13 V CB -0.086 31.669 31.823 -0.113 0.000 1.001 13 V HN 0.683 nan 8.190 nan 0.000 0.476 14 R N 3.385 123.845 120.500 -0.067 0.000 2.441 14 R HA 0.583 4.923 4.340 -0.000 0.000 0.284 14 R C 0.521 176.788 176.300 -0.055 0.000 1.070 14 R CA 0.218 56.289 56.100 -0.047 0.000 1.047 14 R CB 0.742 31.030 30.300 -0.019 0.000 1.016 14 R HN 0.804 nan 8.270 nan 0.000 0.477 15 S N 0.790 116.456 115.700 -0.057 0.000 2.593 15 S HA 0.413 4.883 4.470 -0.000 0.000 0.269 15 S C 1.787 176.358 174.600 -0.047 0.000 1.334 15 S CA 0.115 58.268 58.200 -0.078 0.000 1.015 15 S CB 0.800 63.945 63.200 -0.092 0.000 0.912 15 S HN 1.139 nan 8.310 nan 0.000 0.541 16 A N 4.123 126.902 122.820 -0.069 0.000 1.883 16 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 16 A C 2.021 179.616 177.584 0.019 0.000 1.186 16 A CA 1.675 53.691 52.037 -0.036 0.000 0.624 16 A CB -0.932 18.030 19.000 -0.062 0.000 0.822 16 A HN 0.874 nan 8.150 nan 0.000 0.444 17 I N -1.030 119.554 120.570 0.022 0.000 2.179 17 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 17 I C 2.699 178.895 176.117 0.132 0.000 1.088 17 I CA 1.803 63.161 61.300 0.096 0.000 1.357 17 I CB -0.313 37.746 38.000 0.098 0.000 1.051 17 I HN 0.312 nan 8.210 nan 0.000 0.409 18 R N 1.490 122.042 120.500 0.086 0.000 2.073 18 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 18 R C 2.045 178.447 176.300 0.170 0.000 1.134 18 R CA 1.828 58.001 56.100 0.121 0.000 0.952 18 R CB -0.602 29.733 30.300 0.057 0.000 0.850 18 R HN 0.362 nan 8.270 nan 0.000 0.433 19 E N -0.678 119.586 120.200 0.106 0.000 2.150 19 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 19 E C 1.681 178.363 176.600 0.137 0.000 0.985 19 E CA 0.953 57.411 56.400 0.098 0.000 0.814 19 E CB -0.096 29.629 29.700 0.042 0.000 0.752 19 E HN 0.255 nan 8.360 nan 0.000 0.466 20 L N -0.044 121.269 121.223 0.151 0.000 2.072 20 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 20 L C 1.917 178.943 176.870 0.260 0.000 1.079 20 L CA 1.463 56.417 54.840 0.190 0.000 0.752 20 L CB -0.569 41.588 42.059 0.164 0.000 0.906 20 L HN 0.180 nan 8.230 nan 0.000 0.436 21 F N 0.340 120.353 119.950 0.106 0.000 2.134 21 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 21 F C 2.336 178.172 175.800 0.060 0.000 1.097 21 F CA 1.637 59.684 58.000 0.078 0.000 1.264 21 F CB -0.111 38.926 39.000 0.062 0.000 1.001 21 F HN 0.142 nan 8.300 nan 0.000 0.479 22 E N -0.450 119.814 120.200 0.107 0.000 2.077 22 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 22 E C 2.056 178.633 176.600 -0.039 0.000 0.989 22 E CA 1.513 57.913 56.400 -0.001 0.000 0.800 22 E CB -1.223 28.530 29.700 0.087 0.000 0.746 22 E HN 0.631 nan 8.360 nan 0.000 0.452 23 Y N 1.485 121.746 120.300 -0.064 0.000 2.128 23 Y HA -0.175 4.375 4.550 -0.000 0.000 0.284 23 Y C 2.335 178.168 175.900 -0.110 0.000 1.154 23 Y CA 2.094 60.155 58.100 -0.065 0.000 1.149 23 Y CB -0.689 37.754 38.460 -0.028 0.000 0.976 23 Y HN 0.033 nan 8.280 nan 0.000 0.505 24 G N 0.042 108.707 108.800 -0.225 0.000 2.422 24 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 24 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 24 G C 1.667 176.327 174.900 -0.400 0.000 1.146 24 G CA 0.942 45.838 45.100 -0.340 0.000 0.769 24 G HN 0.408 nan 8.290 nan 0.000 0.547 25 K N 0.340 120.485 120.400 -0.424 0.000 2.057 25 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 25 K C 2.552 178.988 176.600 -0.273 0.000 1.050 25 K CA 1.069 57.139 56.287 -0.360 0.000 0.935 25 K CB -0.116 32.163 32.500 -0.369 0.000 0.715 25 K HN 0.183 nan 8.250 nan 0.000 0.439 26 K N 0.408 120.649 120.400 -0.264 0.000 2.057 26 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 26 K C 2.209 178.640 176.600 -0.281 0.000 1.049 26 K CA 1.007 57.158 56.287 -0.225 0.000 0.931 26 K CB 0.003 32.398 32.500 -0.175 0.000 0.714 26 K HN -0.015 nan 8.250 nan 0.000 0.440 27 R N 0.496 120.733 120.500 -0.438 0.000 2.081 27 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 27 R C 2.252 178.387 176.300 -0.274 0.000 1.131 27 R CA 1.416 57.270 56.100 -0.411 0.000 0.960 27 R CB -0.780 29.171 30.300 -0.581 0.000 0.856 27 R HN 0.245 nan 8.270 nan 0.000 0.436 28 A N 0.919 123.576 122.820 -0.270 0.000 1.978 28 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 28 A C 2.316 179.799 177.584 -0.170 0.000 1.170 28 A CA 1.795 53.701 52.037 -0.218 0.000 0.636 28 A CB -0.452 18.413 19.000 -0.225 0.000 0.810 28 A HN 0.350 nan 8.150 nan 0.000 0.448 29 A N -0.360 122.363 122.820 -0.162 0.000 1.969 29 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 29 A C 2.060 179.580 177.584 -0.106 0.000 1.169 29 A CA 1.410 53.374 52.037 -0.122 0.000 0.635 29 A CB -0.432 18.501 19.000 -0.111 0.000 0.810 29 A HN 0.517 nan 8.150 nan 0.000 0.445 30 I N -0.466 120.032 120.570 -0.119 0.000 2.296 30 I HA -0.098 4.072 4.170 -0.000 0.000 0.242 30 I C 2.083 178.148 176.117 -0.087 0.000 1.087 30 I CA 1.393 62.636 61.300 -0.095 0.000 1.393 30 I CB -0.022 37.919 38.000 -0.098 0.000 1.093 30 I HN 0.255 nan 8.210 nan 0.000 0.421 31 V N -1.789 118.062 119.914 -0.106 0.000 3.643 31 V HA 0.582 4.702 4.120 -0.000 0.000 0.280 31 V C 0.740 176.772 176.094 -0.104 0.000 1.351 31 V CA 0.110 62.354 62.300 -0.093 0.000 1.073 31 V CB -0.586 31.184 31.823 -0.088 0.000 0.863 31 V HN 0.483 nan 8.190 nan 0.000 0.436 32 G N 2.109 110.836 108.800 -0.122 0.000 2.788 32 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 32 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 32 G C 0.130 174.926 174.900 -0.174 0.000 1.147 32 G CA -0.061 44.961 45.100 -0.130 0.000 0.755 32 G HN 0.770 nan 8.290 nan 0.000 0.634 33 K N 0.244 120.538 120.400 -0.177 0.000 2.209 33 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 33 K C 1.898 178.331 176.600 -0.278 0.000 1.048 33 K CA 2.044 58.201 56.287 -0.216 0.000 0.940 33 K CB -0.064 32.329 32.500 -0.177 0.000 0.729 33 K HN 0.617 nan 8.250 nan 0.000 0.451 34 E N 1.327 121.379 120.200 -0.247 0.000 2.268 34 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 34 E C 0.870 177.225 176.600 -0.408 0.000 0.995 34 E CA 0.841 57.067 56.400 -0.290 0.000 0.836 34 E CB -0.445 29.134 29.700 -0.201 0.000 0.763 34 E HN 0.449 nan 8.360 nan 0.000 0.491 35 N N 0.914 119.411 118.700 -0.338 0.000 2.336 35 N HA 0.068 4.808 4.740 -0.000 0.000 0.189 35 N C -0.311 174.946 175.510 -0.422 0.000 1.113 35 N CA 0.147 53.017 53.050 -0.299 0.000 0.858 35 N CB 1.189 39.600 38.487 -0.126 0.000 0.970 35 N HN -0.014 nan 8.380 nan 0.000 0.471 36 V N 1.314 120.883 119.914 -0.575 0.000 2.495 36 V HA 0.310 4.430 4.120 -0.000 0.000 0.298 36 V C -1.054 174.636 176.094 -0.673 0.000 1.031 36 V CA -0.716 61.316 62.300 -0.447 0.000 0.871 36 V CB 1.201 32.846 31.823 -0.296 0.000 0.988 36 V HN 0.027 nan 8.190 nan 0.000 0.432 37 Y N 1.845 122.082 120.300 -0.105 0.000 2.712 37 Y HA 0.427 4.977 4.550 -0.000 0.000 0.328 37 Y C 0.037 175.764 175.900 -0.289 0.000 0.995 37 Y CA -0.955 57.025 58.100 -0.200 0.000 1.283 37 Y CB 0.976 39.413 38.460 -0.038 0.000 1.092 37 Y HN 0.600 nan 8.280 nan 0.000 0.519 38 D N 2.568 122.805 120.400 -0.273 0.000 2.347 38 D HA 0.210 4.850 4.640 -0.000 0.000 0.235 38 D C -0.567 175.585 176.300 -0.247 0.000 1.149 38 D CA -0.163 53.758 54.000 -0.131 0.000 0.850 38 D CB 0.345 41.123 40.800 -0.037 0.000 1.061 38 D HN 0.346 nan 8.370 nan 0.000 0.487 39 F N 1.665 121.743 119.950 0.212 0.000 2.735 39 F HA 0.118 4.645 4.527 -0.000 0.000 0.304 39 F C 2.030 177.969 175.800 0.231 0.000 1.119 39 F CA -0.386 57.750 58.000 0.227 0.000 1.280 39 F CB 0.102 39.261 39.000 0.266 0.000 0.994 39 F HN 0.278 nan 8.300 nan 0.000 0.520 40 S N 1.358 117.266 115.700 0.348 0.000 2.309 40 S HA 0.019 4.489 4.470 -0.000 0.000 0.206 40 S C 0.990 175.758 174.600 0.280 0.000 1.028 40 S CA 0.108 58.498 58.200 0.317 0.000 0.972 40 S CB -0.847 62.537 63.200 0.307 0.000 0.961 40 S HN 0.314 nan 8.310 nan 0.000 0.449 41 I N 0.838 121.531 120.570 0.205 0.000 2.692 41 I HA 0.592 4.762 4.170 -0.000 0.000 0.284 41 I C 0.601 176.808 176.117 0.151 0.000 1.159 41 I CA -0.254 61.108 61.300 0.103 0.000 1.423 41 I CB 0.493 38.389 38.000 -0.173 0.000 1.380 41 I HN 0.326 nan 8.210 nan 0.000 0.580 42 G N 5.334 114.284 108.800 0.251 0.000 4.198 42 G HA2 0.274 4.234 3.960 -0.000 0.000 0.282 42 G HA3 0.274 4.234 3.960 -0.000 0.000 0.282 42 G C -0.269 174.758 174.900 0.211 0.000 1.262 42 G CA -0.646 44.660 45.100 0.343 0.000 1.473 42 G HN 0.825 nan 8.290 nan 0.000 0.624 43 N N 1.399 120.102 118.700 0.005 0.000 2.479 43 N HA 0.329 5.069 4.740 -0.000 0.000 0.285 43 N C -2.641 172.779 175.510 -0.149 0.000 1.075 43 N CA -1.448 51.590 53.050 -0.020 0.000 0.967 43 N CB 1.536 39.993 38.487 -0.050 0.000 1.137 43 N HN 0.004 nan 8.380 nan 0.000 0.472 44 P HA -0.065 nan 4.420 nan 0.000 0.258 44 P C 0.061 177.349 177.300 -0.019 0.000 1.172 44 P CA 0.349 63.444 63.100 -0.007 0.000 0.762 44 P CB 0.466 32.246 31.700 0.134 0.000 0.764 45 S N 2.835 118.536 115.700 0.001 0.000 2.511 45 S HA 0.128 4.598 4.470 -0.000 0.000 0.214 45 S C 0.851 175.425 174.600 -0.043 0.000 0.997 45 S CA -0.293 57.895 58.200 -0.021 0.000 0.908 45 S CB -0.487 62.696 63.200 -0.028 0.000 0.803 45 S HN 0.500 nan 8.310 nan 0.000 0.504 46 I N 0.265 120.792 120.570 -0.072 0.000 2.488 46 I HA 0.624 4.794 4.170 -0.000 0.000 0.299 46 I C -2.696 173.396 176.117 -0.042 0.000 0.984 46 I CA -2.731 58.495 61.300 -0.124 0.000 1.250 46 I CB 1.066 38.895 38.000 -0.286 0.000 1.389 46 I HN -0.180 nan 8.210 nan 0.000 0.488 47 P HA 0.199 nan 4.420 nan 0.000 0.274 47 P C -0.438 176.863 177.300 0.000 0.000 1.246 47 P CA -0.322 62.771 63.100 -0.012 0.000 0.795 47 P CB 0.654 32.348 31.700 -0.011 0.000 1.006 48 A N 2.428 125.254 122.820 0.009 0.000 2.425 48 A HA 0.402 4.722 4.320 -0.000 0.000 0.242 48 A C -1.839 175.755 177.584 0.016 0.000 1.077 48 A CA -1.076 50.972 52.037 0.018 0.000 0.781 48 A CB -1.408 17.600 19.000 0.013 0.000 1.020 48 A HN 0.471 nan 8.150 nan 0.000 0.494 49 P HA 0.037 nan 4.420 nan 0.000 0.269 49 P C 0.065 177.374 177.300 0.016 0.000 1.209 49 P CA 0.025 63.137 63.100 0.020 0.000 0.776 49 P CB 0.678 32.394 31.700 0.027 0.000 0.876 50 Q N 2.027 121.835 119.800 0.014 0.000 2.248 50 Q HA -0.178 4.162 4.340 -0.000 0.000 0.208 50 Q C 1.645 177.653 176.000 0.013 0.000 0.984 50 Q CA 1.296 57.106 55.803 0.013 0.000 0.875 50 Q CB -1.025 27.719 28.738 0.011 0.000 0.910 50 Q HN 0.438 nan 8.270 nan 0.000 0.433 51 I N -0.957 119.620 120.570 0.012 0.000 2.335 51 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 51 I C 1.687 177.808 176.117 0.008 0.000 1.129 51 I CA 0.963 62.268 61.300 0.008 0.000 1.402 51 I CB -0.392 37.611 38.000 0.005 0.000 1.069 51 I HN 0.079 nan 8.210 nan 0.000 0.424 52 V N 1.140 121.062 119.914 0.012 0.000 2.220 52 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 52 V C 2.342 178.457 176.094 0.035 0.000 1.049 52 V CA 2.343 64.655 62.300 0.021 0.000 1.003 52 V CB -1.017 30.819 31.823 0.022 0.000 0.634 52 V HN 0.444 nan 8.190 nan 0.000 0.444 53 N N 0.167 118.887 118.700 0.033 0.000 2.166 53 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 53 N C 1.511 177.035 175.510 0.022 0.000 1.019 53 N CA 1.550 54.620 53.050 0.034 0.000 0.856 53 N CB -0.556 37.948 38.487 0.029 0.000 0.993 53 N HN 0.493 nan 8.380 nan 0.000 0.426 54 D N -0.154 120.255 120.400 0.016 0.000 2.104 54 D HA -0.087 4.553 4.640 -0.000 0.000 0.194 54 D C 1.743 178.047 176.300 0.007 0.000 0.994 54 D CA 1.246 55.253 54.000 0.010 0.000 0.830 54 D CB -0.682 40.123 40.800 0.009 0.000 0.959 54 D HN 0.229 nan 8.370 nan 0.000 0.452 55 T N 0.842 115.399 114.554 0.005 0.000 2.788 55 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 55 T C 2.202 176.892 174.700 -0.016 0.000 1.044 55 T CA 0.576 62.673 62.100 -0.004 0.000 1.139 55 T CB -0.214 68.649 68.868 -0.009 0.000 0.867 55 T HN 0.162 nan 8.240 nan 0.000 0.454 56 I N 0.650 121.215 120.570 -0.008 0.000 2.226 56 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 56 I C 2.578 178.679 176.117 -0.027 0.000 1.100 56 I CA 1.339 62.621 61.300 -0.030 0.000 1.374 56 I CB -0.293 37.712 38.000 0.008 0.000 1.057 56 I HN 0.185 nan 8.210 nan 0.000 0.413 57 K N 0.638 121.035 120.400 -0.005 0.000 2.009 57 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 57 K C 2.076 178.675 176.600 -0.001 0.000 1.049 57 K CA 1.640 57.926 56.287 -0.001 0.000 0.929 57 K CB -0.198 32.305 32.500 0.006 0.000 0.714 57 K HN 0.330 nan 8.250 nan 0.000 0.440 58 E N 0.759 120.959 120.200 0.000 0.000 2.070 58 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 58 E C 2.129 178.739 176.600 0.016 0.000 1.004 58 E CA 1.255 57.660 56.400 0.008 0.000 0.805 58 E CB -0.125 29.582 29.700 0.011 0.000 0.744 58 E HN 0.228 nan 8.360 nan 0.000 0.451 59 L N 0.259 121.477 121.223 -0.008 0.000 2.017 59 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 59 L C 2.516 179.368 176.870 -0.031 0.000 1.073 59 L CA 0.737 55.562 54.840 -0.026 0.000 0.745 59 L CB -0.350 41.618 42.059 -0.152 0.000 0.894 59 L HN 0.050 nan 8.230 nan 0.000 0.432 60 V N -0.660 119.226 119.914 -0.047 0.000 2.427 60 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 60 V C 2.470 178.576 176.094 0.019 0.000 1.051 60 V CA 2.234 64.525 62.300 -0.015 0.000 1.048 60 V CB -0.524 31.299 31.823 -0.001 0.000 0.666 60 V HN 0.501 nan 8.190 nan 0.000 0.456 61 T N -0.630 113.934 114.554 0.017 0.000 2.809 61 T HA -0.094 4.256 4.350 -0.000 0.000 0.260 61 T C 1.487 176.203 174.700 0.026 0.000 1.039 61 T CA 1.486 63.598 62.100 0.020 0.000 1.141 61 T CB -0.157 68.719 68.868 0.013 0.000 0.869 61 T HN 0.472 nan 8.240 nan 0.000 0.437 62 D N -0.810 119.611 120.400 0.036 0.000 2.379 62 D HA 0.134 4.774 4.640 -0.000 0.000 0.218 62 D C 0.299 176.626 176.300 0.046 0.000 1.006 62 D CA 0.105 54.124 54.000 0.031 0.000 0.893 62 D CB -0.141 40.672 40.800 0.021 0.000 1.019 62 D HN 0.296 nan 8.370 nan 0.000 0.503 63 Y N 2.126 122.391 120.300 -0.058 0.000 2.346 63 Y HA 0.110 4.660 4.550 -0.000 0.000 0.330 63 Y C 0.338 176.197 175.900 -0.068 0.000 1.178 63 Y CA -0.830 57.228 58.100 -0.071 0.000 1.331 63 Y CB 0.589 38.987 38.460 -0.104 0.000 1.253 63 Y HN -0.219 nan 8.280 nan 0.000 0.529 64 D N 2.321 122.764 120.400 0.072 0.000 2.487 64 D HA -0.061 4.579 4.640 -0.000 0.000 0.243 64 D C 1.104 177.497 176.300 0.155 0.000 1.154 64 D CA 0.846 54.891 54.000 0.076 0.000 0.876 64 D CB 1.129 41.931 40.800 0.003 0.000 1.161 64 D HN 0.583 nan 8.370 nan 0.000 0.478 65 S N 2.366 118.124 115.700 0.097 0.000 2.359 65 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 65 S C 1.918 176.595 174.600 0.129 0.000 1.035 65 S CA 1.291 59.562 58.200 0.120 0.000 1.018 65 S CB -0.209 63.072 63.200 0.135 0.000 0.876 65 S HN 0.460 nan 8.310 nan 0.000 0.448 66 V N 2.042 122.013 119.914 0.094 0.000 2.287 66 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 66 V C 2.821 178.954 176.094 0.065 0.000 1.053 66 V CA 2.004 64.347 62.300 0.072 0.000 1.027 66 V CB -1.338 30.515 31.823 0.050 0.000 0.646 66 V HN 0.626 nan 8.190 nan 0.000 0.447 67 A N -0.487 122.390 122.820 0.095 0.000 1.929 67 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 67 A C 2.124 179.746 177.584 0.063 0.000 1.176 67 A CA 1.744 53.865 52.037 0.139 0.000 0.628 67 A CB -0.517 18.623 19.000 0.234 0.000 0.816 67 A HN 0.445 nan 8.150 nan 0.000 0.444 68 L N -0.591 120.611 121.223 -0.035 0.000 2.046 68 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 68 L C 1.814 178.376 176.870 -0.515 0.000 1.077 68 L CA 2.057 56.593 54.840 -0.507 0.000 0.747 68 L CB -0.680 41.024 42.059 -0.592 0.000 0.896 68 L HN 0.542 nan 8.230 nan 0.000 0.432 69 H N -0.944 118.045 119.070 -0.136 0.000 2.529 69 H HA 0.367 4.923 4.556 -0.000 0.000 0.277 69 H C 0.884 176.117 175.328 -0.159 0.000 1.004 69 H CA 0.375 56.331 56.048 -0.152 0.000 1.167 69 H CB -0.326 29.357 29.762 -0.131 0.000 1.445 69 H HN 0.394 nan 8.280 nan 0.000 0.554 70 G N -0.032 108.742 108.800 -0.043 0.000 2.572 70 G HA2 0.176 4.136 3.960 -0.000 0.000 0.261 70 G HA3 0.176 4.136 3.960 -0.000 0.000 0.261 70 G C -0.792 174.075 174.900 -0.056 0.000 1.197 70 G CA -0.472 44.587 45.100 -0.068 0.000 0.870 70 G HN 0.095 nan 8.290 nan 0.000 0.548 71 Y N 0.207 120.514 120.300 0.012 0.000 2.712 71 Y HA 0.208 4.758 4.550 -0.000 0.000 0.333 71 Y C 1.770 177.669 175.900 -0.003 0.000 1.225 71 Y CA 0.390 58.493 58.100 0.006 0.000 1.499 71 Y CB 0.418 38.886 38.460 0.014 0.000 1.288 71 Y HN 0.630 nan 8.280 nan 0.000 0.575 72 T N -1.161 113.490 114.554 0.161 0.000 2.884 72 T HA 0.517 4.867 4.350 -0.000 0.000 0.277 72 T C 0.273 175.012 174.700 0.066 0.000 0.976 72 T CA -0.721 61.424 62.100 0.076 0.000 0.956 72 T CB 0.805 69.684 68.868 0.019 0.000 1.113 72 T HN 0.669 nan 8.240 nan 0.000 0.554 73 S N 0.035 115.752 115.700 0.027 0.000 2.576 73 S HA 0.400 4.870 4.470 -0.000 0.000 0.272 73 S C 1.804 176.389 174.600 -0.024 0.000 1.352 73 S CA -0.438 57.769 58.200 0.010 0.000 1.021 73 S CB 0.052 63.261 63.200 0.016 0.000 0.887 73 S HN 1.194 nan 8.310 nan 0.000 0.542 74 A N 1.633 124.441 122.820 -0.019 0.000 1.917 74 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 74 A C 2.411 179.832 177.584 -0.273 0.000 1.182 74 A CA 1.719 53.732 52.037 -0.041 0.000 0.633 74 A CB -0.958 18.081 19.000 0.064 0.000 0.819 74 A HN 0.961 nan 8.150 nan 0.000 0.448 75 Q N -0.713 118.937 119.800 -0.250 0.000 2.435 75 Q HA 0.317 4.657 4.340 -0.000 0.000 0.207 75 Q C 0.807 176.597 176.000 -0.349 0.000 0.956 75 Q CA 1.022 56.524 55.803 -0.501 0.000 0.917 75 Q CB -0.744 28.010 28.738 0.026 0.000 0.997 75 Q HN 1.356 nan 8.270 nan 0.000 0.497 76 G N 1.248 109.933 108.800 -0.191 0.000 2.619 76 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 76 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 76 G C -1.521 173.354 174.900 -0.041 0.000 1.256 76 G CA -0.482 44.554 45.100 -0.108 0.000 0.826 76 G HN 0.220 nan 8.290 nan 0.000 0.619 77 D N -0.372 120.014 120.400 -0.024 0.000 2.533 77 D HA 0.136 4.776 4.640 -0.000 0.000 0.236 77 D C 1.664 177.966 176.300 0.004 0.000 1.137 77 D CA 0.537 54.535 54.000 -0.003 0.000 0.867 77 D CB 1.686 42.482 40.800 -0.007 0.000 1.170 77 D HN 0.688 nan 8.370 nan 0.000 0.474 78 V N 3.240 123.163 119.914 0.015 0.000 2.469 78 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 78 V C 1.653 177.757 176.094 0.016 0.000 1.064 78 V CA 1.998 64.308 62.300 0.018 0.000 1.066 78 V CB -0.097 31.738 31.823 0.021 0.000 0.667 78 V HN 0.455 nan 8.190 nan 0.000 0.461 79 E N 0.037 120.247 120.200 0.018 0.000 2.077 79 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 79 E C 2.255 178.862 176.600 0.012 0.000 0.989 79 E CA 2.079 58.490 56.400 0.019 0.000 0.800 79 E CB -0.685 29.031 29.700 0.028 0.000 0.746 79 E HN 0.651 nan 8.360 nan 0.000 0.452 80 T N 0.623 115.179 114.554 0.004 0.000 2.708 80 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 80 T C 1.783 176.484 174.700 0.001 0.000 1.037 80 T CA 1.275 63.374 62.100 -0.003 0.000 1.146 80 T CB -0.167 68.694 68.868 -0.010 0.000 0.865 80 T HN 0.105 nan 8.240 nan 0.000 0.435 81 R N 1.013 121.512 120.500 -0.002 0.000 2.092 81 R HA 0.075 4.415 4.340 -0.000 0.000 0.231 81 R C 2.839 179.135 176.300 -0.007 0.000 1.119 81 R CA 1.206 57.298 56.100 -0.014 0.000 0.970 81 R CB -0.470 29.832 30.300 0.004 0.000 0.864 81 R HN 0.364 nan 8.270 nan 0.000 0.440 82 A N 1.421 124.248 122.820 0.011 0.000 1.898 82 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 82 A C 2.394 179.999 177.584 0.035 0.000 1.181 82 A CA 1.592 53.642 52.037 0.023 0.000 0.620 82 A CB -0.603 18.411 19.000 0.023 0.000 0.819 82 A HN 0.378 nan 8.150 nan 0.000 0.442 83 A N -0.193 122.647 122.820 0.033 0.000 1.933 83 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 83 A C 2.110 179.747 177.584 0.089 0.000 1.175 83 A CA 1.539 53.607 52.037 0.052 0.000 0.628 83 A CB -0.559 18.459 19.000 0.030 0.000 0.814 83 A HN 0.514 nan 8.150 nan 0.000 0.444 84 I N -0.558 120.047 120.570 0.059 0.000 2.233 84 I HA -0.207 3.962 4.170 -0.000 0.000 0.243 84 I C 2.999 179.166 176.117 0.083 0.000 1.093 84 I CA 0.899 62.242 61.300 0.071 0.000 1.380 84 I CB -0.410 37.538 38.000 -0.086 0.000 1.067 84 I HN 0.340 nan 8.210 nan 0.000 0.413 85 A N 0.694 123.534 122.820 0.033 0.000 1.892 85 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 85 A C 2.202 179.850 177.584 0.106 0.000 1.188 85 A CA 1.950 54.039 52.037 0.087 0.000 0.631 85 A CB -0.689 18.362 19.000 0.086 0.000 0.822 85 A HN 0.462 nan 8.150 nan 0.000 0.447 86 E N -1.576 118.675 120.200 0.085 0.000 2.077 86 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 86 E C 1.789 178.425 176.600 0.061 0.000 0.989 86 E CA 1.283 57.719 56.400 0.060 0.000 0.800 86 E CB -0.281 29.456 29.700 0.062 0.000 0.746 86 E HN 0.719 nan 8.360 nan 0.000 0.452 87 F N 1.650 121.592 119.950 -0.013 0.000 2.075 87 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 87 F C 1.942 177.710 175.800 -0.053 0.000 1.113 87 F CA 1.311 59.295 58.000 -0.026 0.000 1.218 87 F CB -0.275 38.727 39.000 0.003 0.000 0.984 87 F HN -0.103 nan 8.300 nan 0.000 0.472 88 L N 0.339 121.505 121.223 -0.095 0.000 2.012 88 L HA -0.306 4.034 4.340 -0.000 0.000 0.210 88 L C 2.280 179.004 176.870 -0.243 0.000 1.073 88 L CA 1.583 56.327 54.840 -0.159 0.000 0.748 88 L CB -1.013 41.096 42.059 0.082 0.000 0.891 88 L HN 0.209 nan 8.230 nan 0.000 0.431 89 N N 0.141 118.741 118.700 -0.166 0.000 2.084 89 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 89 N C 1.599 176.939 175.510 -0.282 0.000 1.030 89 N CA 1.285 54.188 53.050 -0.244 0.000 0.849 89 N CB -0.614 37.766 38.487 -0.178 0.000 1.012 89 N HN 0.311 nan 8.380 nan 0.000 0.423 90 N N -0.007 118.532 118.700 -0.268 0.000 2.223 90 N HA -0.054 4.686 4.740 -0.000 0.000 0.185 90 N C 1.443 176.732 175.510 -0.367 0.000 1.016 90 N CA 1.125 54.018 53.050 -0.262 0.000 0.863 90 N CB -0.486 37.885 38.487 -0.193 0.000 0.983 90 N HN 0.307 nan 8.380 nan 0.000 0.429 91 T N -0.326 113.868 114.554 -0.599 0.000 2.937 91 T HA 0.025 4.375 4.350 -0.000 0.000 0.260 91 T C 1.051 175.307 174.700 -0.739 0.000 1.051 91 T CA 0.838 62.467 62.100 -0.785 0.000 1.141 91 T CB 0.042 68.127 68.868 -1.305 0.000 0.879 91 T HN 0.373 nan 8.240 nan 0.000 0.459 92 H N -0.678 118.180 119.070 -0.354 0.000 2.893 92 H HA 0.376 4.932 4.556 -0.000 0.000 0.270 92 H C 1.784 176.958 175.328 -0.257 0.000 1.095 92 H CA 0.458 56.335 56.048 -0.285 0.000 1.186 92 H CB 0.680 30.168 29.762 -0.456 0.000 1.562 92 H HN 0.476 nan 8.280 nan 0.000 0.536 93 G N 2.231 110.900 108.800 -0.218 0.000 2.148 93 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.254 93 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.254 93 G C 0.807 175.405 174.900 -0.503 0.000 0.981 93 G CA 0.724 45.656 45.100 -0.281 0.000 0.670 93 G HN 0.569 nan 8.290 nan 0.000 0.528 94 T N -2.733 111.493 114.554 -0.545 0.000 2.732 94 T HA 0.578 4.928 4.350 -0.000 0.000 0.287 94 T C 0.490 174.579 174.700 -1.019 0.000 0.993 94 T CA 0.109 61.742 62.100 -0.777 0.000 0.966 94 T CB 1.076 69.401 68.868 -0.905 0.000 1.047 94 T HN 0.321 nan 8.240 nan 0.000 0.527 95 H N -0.308 118.397 119.070 -0.609 0.000 2.651 95 H HA 0.292 4.848 4.556 -0.000 0.000 0.241 95 H C -0.797 174.371 175.328 -0.268 0.000 1.225 95 H CA -0.563 55.280 56.048 -0.342 0.000 0.942 95 H CB -0.398 29.227 29.762 -0.229 0.000 1.996 95 H HN 0.392 nan 8.280 nan 0.000 0.600 96 F N 2.493 122.453 119.950 0.016 0.000 2.450 96 F HA 0.100 4.627 4.527 -0.000 0.000 0.339 96 F C 1.232 177.033 175.800 0.001 0.000 1.146 96 F CA -0.513 57.495 58.000 0.013 0.000 1.267 96 F CB 0.494 39.492 39.000 -0.004 0.000 1.178 96 F HN 0.306 nan 8.300 nan 0.000 0.585 97 N N 0.125 118.951 118.700 0.210 0.000 2.653 97 N HA 0.597 5.337 4.740 -0.000 0.000 0.294 97 N C 0.302 175.851 175.510 0.065 0.000 1.305 97 N CA -0.379 52.730 53.050 0.099 0.000 0.827 97 N CB 0.484 39.004 38.487 0.054 0.000 1.415 97 N HN 0.483 nan 8.380 nan 0.000 0.546 98 A N -0.310 122.529 122.820 0.031 0.000 1.917 98 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 98 A C 1.140 178.726 177.584 0.003 0.000 1.182 98 A CA 1.961 54.006 52.037 0.014 0.000 0.633 98 A CB -1.026 17.982 19.000 0.014 0.000 0.819 98 A HN 0.753 nan 8.150 nan 0.000 0.448 99 D N -0.441 119.937 120.400 -0.036 0.000 2.378 99 D HA -0.063 4.577 4.640 -0.000 0.000 0.222 99 D C 1.029 177.188 176.300 -0.234 0.000 0.980 99 D CA 0.784 54.694 54.000 -0.149 0.000 0.907 99 D CB -0.518 40.169 40.800 -0.189 0.000 0.899 99 D HN 0.655 nan 8.370 nan 0.000 0.527 100 N N -0.541 118.125 118.700 -0.057 0.000 2.467 100 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 100 N C -0.039 175.522 175.510 0.085 0.000 1.106 100 N CA 0.233 53.284 53.050 0.001 0.000 0.892 100 N CB 0.563 39.080 38.487 0.049 0.000 0.969 100 N HN -0.010 nan 8.380 nan 0.000 0.454 101 L N 0.116 121.415 121.223 0.127 0.000 2.333 101 L HA 0.453 4.793 4.340 -0.000 0.000 0.269 101 L C -0.634 176.448 176.870 0.353 0.000 1.010 101 L CA -0.666 54.261 54.840 0.145 0.000 0.818 101 L CB 1.057 43.080 42.059 -0.061 0.000 1.306 101 L HN 0.056 nan 8.230 nan 0.000 0.430 107 A N -0.336 122.367 122.820 -0.196 0.000 1.969 107 A HA 0.371 4.691 4.320 -0.000 0.000 0.218 107 A C 2.705 180.182 177.584 -0.179 0.000 1.169 107 A CA 2.577 54.495 52.037 -0.199 0.000 0.635 107 A CB -0.737 18.133 19.000 -0.216 0.000 0.810 107 A HN 1.950 nan 8.150 nan 0.000 0.445 108 A N 0.140 122.873 122.820 -0.144 0.000 1.908 108 A HA 0.099 4.419 4.320 -0.000 0.000 0.218 108 A C 2.498 179.798 177.584 -0.474 0.000 1.181 108 A CA 2.179 54.020 52.037 -0.327 0.000 0.627 108 A CB -0.998 17.987 19.000 -0.026 0.000 0.818 108 A HN 1.020 nan 8.150 nan 0.000 0.445 109 A N -0.615 122.045 122.820 -0.267 0.000 1.873 109 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 109 A C 2.455 179.883 177.584 -0.259 0.000 1.186 109 A CA 2.039 53.921 52.037 -0.258 0.000 0.616 109 A CB -0.924 17.779 19.000 -0.495 0.000 0.823 109 A HN 0.466 nan 8.150 nan 0.000 0.442 110 S N 0.114 115.664 115.700 -0.251 0.000 2.353 110 S HA -0.155 4.315 4.470 -0.000 0.000 0.222 110 S C 1.865 176.280 174.600 -0.309 0.000 1.035 110 S CA 1.631 59.700 58.200 -0.219 0.000 1.025 110 S CB -0.569 62.521 63.200 -0.183 0.000 0.902 110 S HN 0.490 nan 8.310 nan 0.000 0.440 111 L N 1.207 122.209 121.223 -0.368 0.000 2.012 111 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 111 L C 2.658 179.170 176.870 -0.595 0.000 1.073 111 L CA 1.164 55.690 54.840 -0.524 0.000 0.748 111 L CB -0.729 41.171 42.059 -0.265 0.000 0.891 111 L HN 0.261 nan 8.230 nan 0.000 0.431 112 S N 0.094 115.531 115.700 -0.438 0.000 2.359 112 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 112 S C 1.958 176.494 174.600 -0.107 0.000 1.035 112 S CA 1.467 59.563 58.200 -0.173 0.000 1.018 112 S CB -0.357 62.770 63.200 -0.122 0.000 0.876 112 S HN 0.280 nan 8.310 nan 0.000 0.448 113 I N 0.982 121.469 120.570 -0.139 0.000 2.163 113 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 113 I C 2.442 178.424 176.117 -0.224 0.000 1.085 113 I CA 0.888 62.105 61.300 -0.139 0.000 1.347 113 I CB -0.502 37.395 38.000 -0.172 0.000 1.044 113 I HN 0.366 nan 8.210 nan 0.000 0.408 114 C N 0.420 119.504 119.300 -0.360 0.000 2.413 114 C HA -0.194 4.266 4.460 -0.000 0.000 0.276 114 C C 2.669 177.453 174.990 -0.343 0.000 1.236 114 C CA 0.738 59.504 59.018 -0.420 0.000 1.735 114 C CB -1.142 26.248 27.740 -0.583 0.000 2.031 114 C HN 0.411 nan 8.230 nan 0.000 0.474 115 F N 0.981 120.779 119.950 -0.253 0.000 2.163 115 F HA -0.017 4.510 4.527 -0.000 0.000 0.297 115 F C 2.511 178.231 175.800 -0.134 0.000 1.094 115 F CA 1.290 59.068 58.000 -0.370 0.000 1.290 115 F CB -1.016 37.695 39.000 -0.482 0.000 1.017 115 F HN 0.035 nan 8.300 nan 0.000 0.483 116 R N 1.061 121.604 120.500 0.072 0.000 2.092 116 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 116 R C 2.168 178.482 176.300 0.024 0.000 1.119 116 R CA 1.451 57.580 56.100 0.049 0.000 0.970 116 R CB -1.019 29.291 30.300 0.017 0.000 0.864 116 R HN 0.183 nan 8.270 nan 0.000 0.440 117 A N 0.235 123.039 122.820 -0.027 0.000 1.877 117 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 117 A C 2.229 179.819 177.584 0.010 0.000 1.186 117 A CA 1.585 53.597 52.037 -0.043 0.000 0.620 117 A CB -0.552 18.380 19.000 -0.114 0.000 0.822 117 A HN 0.350 nan 8.150 nan 0.000 0.443 118 L N -0.625 120.632 121.223 0.056 0.000 2.162 118 L HA -0.010 4.329 4.340 -0.000 0.000 0.205 118 L C 0.636 177.618 176.870 0.187 0.000 1.086 118 L CA 0.482 55.397 54.840 0.125 0.000 0.778 118 L CB -0.615 41.578 42.059 0.223 0.000 0.928 118 L HN 0.172 nan 8.230 nan 0.000 0.446 119 T N 0.213 114.918 114.554 0.252 0.000 2.817 119 T HA 0.055 4.405 4.350 -0.000 0.000 0.295 119 T C 1.003 175.771 174.700 0.112 0.000 0.958 119 T CA 0.356 62.589 62.100 0.223 0.000 1.157 119 T CB 0.681 69.700 68.868 0.251 0.000 0.898 119 T HN 0.346 nan 8.240 nan 0.000 0.536 120 S N 1.078 116.826 115.700 0.081 0.000 2.666 120 S HA 0.327 4.797 4.470 -0.000 0.000 0.239 120 S C -0.238 174.376 174.600 0.023 0.000 1.031 120 S CA -0.624 57.603 58.200 0.044 0.000 1.015 120 S CB 0.252 63.475 63.200 0.038 0.000 0.981 120 S HN 0.713 nan 8.310 nan 0.000 0.547 121 D N -0.497 119.918 120.400 0.024 0.000 2.736 121 D HA 0.674 5.314 4.640 -0.000 0.000 0.223 121 D C 0.740 177.012 176.300 -0.046 0.000 1.231 121 D CA -0.036 53.950 54.000 -0.023 0.000 0.818 121 D CB 1.332 42.139 40.800 0.012 0.000 1.587 121 D HN -0.020 nan 8.370 nan 0.000 0.463 122 A N 1.492 124.202 122.820 -0.184 0.000 1.978 122 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 122 A C 1.049 178.569 177.584 -0.106 0.000 1.170 122 A CA 1.380 53.284 52.037 -0.221 0.000 0.636 122 A CB -0.618 18.118 19.000 -0.440 0.000 0.810 122 A HN 0.617 nan 8.150 nan 0.000 0.448 123 Y N 0.906 121.192 120.300 -0.023 0.000 2.471 123 Y HA 0.164 4.714 4.550 -0.000 0.000 0.286 123 Y C -0.040 175.791 175.900 -0.115 0.000 1.188 123 Y CA -1.465 56.550 58.100 -0.142 0.000 1.286 123 Y CB -0.840 37.454 38.460 -0.278 0.000 1.072 123 Y HN 0.175 nan 8.280 nan 0.000 0.517 124 D N 1.563 122.039 120.400 0.127 0.000 2.472 124 D HA 0.042 4.682 4.640 -0.000 0.000 0.237 124 D C -0.006 176.301 176.300 0.011 0.000 1.141 124 D CA 0.591 54.636 54.000 0.074 0.000 0.875 124 D CB 0.684 41.514 40.800 0.050 0.000 1.192 124 D HN 0.333 nan 8.370 nan 0.000 0.450 125 E N 0.778 120.919 120.200 -0.098 0.000 2.222 125 E HA 0.402 4.752 4.350 -0.000 0.000 0.267 125 E C -0.837 175.558 176.600 -0.342 0.000 0.884 125 E CA -0.689 55.647 56.400 -0.106 0.000 0.764 125 E CB 1.471 31.142 29.700 -0.048 0.000 1.169 125 E HN 0.214 nan 8.360 nan 0.000 0.413 126 F N 2.285 122.204 119.950 -0.053 0.000 2.444 126 F HA 0.431 4.958 4.527 -0.000 0.000 0.342 126 F C 0.163 175.908 175.800 -0.091 0.000 1.121 126 F CA -0.715 57.248 58.000 -0.061 0.000 0.997 126 F CB 0.983 39.887 39.000 -0.161 0.000 1.130 126 F HN 0.225 nan 8.300 nan 0.000 0.454 127 I N 2.280 122.895 120.570 0.075 0.000 2.396 127 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 127 I C 0.258 176.363 176.117 -0.020 0.000 0.999 127 I CA -0.234 61.065 61.300 -0.001 0.000 1.310 127 I CB 1.703 39.694 38.000 -0.015 0.000 1.404 127 I HN 0.502 nan 8.210 nan 0.000 0.496 128 T N 6.410 120.900 114.554 -0.106 0.000 2.887 128 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 128 T C -0.509 174.142 174.700 -0.082 0.000 1.021 128 T CA -0.666 61.356 62.100 -0.130 0.000 1.000 128 T CB 0.884 69.539 68.868 -0.355 0.000 1.034 128 T HN 0.216 nan 8.240 nan 0.000 0.467 129 I N 4.240 124.829 120.570 0.032 0.000 2.297 129 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 129 I C 1.036 177.255 176.117 0.170 0.000 1.033 129 I CA -0.914 60.424 61.300 0.064 0.000 1.253 129 I CB 0.040 38.087 38.000 0.079 0.000 1.396 129 I HN 0.770 nan 8.210 nan 0.000 0.476 130 A N 10.235 133.161 122.820 0.178 0.000 2.445 130 A HA 0.512 4.832 4.320 -0.000 0.000 0.242 130 A C -2.146 175.527 177.584 0.148 0.000 1.075 130 A CA -0.844 51.364 52.037 0.285 0.000 0.777 130 A CB -0.406 18.754 19.000 0.267 0.000 1.013 130 A HN 0.508 nan 8.150 nan 0.000 0.493 131 P HA 0.375 nan 4.420 nan 0.000 0.275 131 P C -1.301 176.080 177.300 0.136 0.000 1.228 131 P CA 0.372 63.518 63.100 0.076 0.000 0.786 131 P CB 0.517 32.089 31.700 -0.214 0.000 0.927 132 Y N 0.287 120.667 120.300 0.134 0.000 2.609 132 Y HA 0.595 5.145 4.550 -0.000 0.000 0.342 132 Y C -0.993 175.024 175.900 0.194 0.000 1.058 132 Y CA -2.081 56.114 58.100 0.158 0.000 1.055 132 Y CB 0.567 39.178 38.460 0.251 0.000 1.292 132 Y HN 0.146 nan 8.280 nan 0.000 0.476 133 F N 5.195 125.067 119.950 -0.130 0.000 2.519 133 F HA 0.366 4.893 4.527 -0.000 0.000 0.375 133 F C -1.914 173.661 175.800 -0.376 0.000 1.084 133 F CA -2.955 54.835 58.000 -0.350 0.000 1.147 133 F CB 0.809 39.419 39.000 -0.650 0.000 1.088 133 F HN 0.397 nan 8.300 nan 0.000 0.555 134 P HA -0.187 nan 4.420 nan 0.000 0.221 134 P C 1.251 178.230 177.300 -0.536 0.000 1.145 134 P CA 1.085 63.873 63.100 -0.520 0.000 0.795 134 P CB 0.211 31.556 31.700 -0.591 0.000 0.775 135 E N -1.518 118.057 120.200 -1.041 0.000 2.333 135 E HA -0.189 4.160 4.350 -0.000 0.000 0.198 135 E C 1.263 177.330 176.600 -0.888 0.000 1.007 135 E CA 0.873 56.638 56.400 -1.059 0.000 0.845 135 E CB -0.820 28.056 29.700 -1.373 0.000 0.766 135 E HN 0.251 nan 8.360 nan 0.000 0.507 136 Y N 0.576 120.641 120.300 -0.392 0.000 2.207 136 Y HA -0.189 4.361 4.550 -0.000 0.000 0.287 136 Y C 2.171 177.928 175.900 -0.237 0.000 1.156 136 Y CA 1.245 59.281 58.100 -0.107 0.000 1.182 136 Y CB -0.656 37.870 38.460 0.110 0.000 0.979 136 Y HN 0.070 nan 8.280 nan 0.000 0.521 137 K N 0.081 120.454 120.400 -0.045 0.000 2.097 137 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 137 K C 1.922 178.425 176.600 -0.161 0.000 1.049 137 K CA 1.414 57.645 56.287 -0.093 0.000 0.933 137 K CB -0.160 32.312 32.500 -0.045 0.000 0.717 137 K HN 0.151 nan 8.250 nan 0.000 0.442 138 V N 0.898 120.641 119.914 -0.284 0.000 2.307 138 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 138 V C 2.069 178.120 176.094 -0.072 0.000 1.045 138 V CA 1.616 63.773 62.300 -0.240 0.000 1.024 138 V CB -0.590 31.030 31.823 -0.339 0.000 0.651 138 V HN 0.199 nan 8.190 nan 0.000 0.449 139 F N 0.026 119.999 119.950 0.038 0.000 2.134 139 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 139 F C 2.359 178.123 175.800 -0.059 0.000 1.097 139 F CA 0.740 58.804 58.000 0.106 0.000 1.264 139 F CB -1.612 37.601 39.000 0.354 0.000 1.001 139 F HN -0.053 nan 8.300 nan 0.000 0.479 140 V N 0.560 120.349 119.914 -0.208 0.000 2.270 140 V HA -0.294 3.826 4.120 -0.000 0.000 0.245 140 V C 1.973 177.976 176.094 -0.153 0.000 1.043 140 V CA 2.207 64.207 62.300 -0.500 0.000 1.014 140 V CB -0.889 30.577 31.823 -0.595 0.000 0.645 140 V HN 0.366 nan 8.190 nan 0.000 0.447 141 N N 0.297 118.948 118.700 -0.082 0.000 2.166 141 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 141 N C 1.864 177.380 175.510 0.010 0.000 1.019 141 N CA 1.159 54.194 53.050 -0.025 0.000 0.856 141 N CB -0.283 38.187 38.487 -0.028 0.000 0.993 141 N HN 0.489 nan 8.380 nan 0.000 0.426 142 A N 1.021 123.864 122.820 0.038 0.000 1.969 142 A HA 0.078 4.398 4.320 -0.000 0.000 0.218 142 A C 2.184 179.807 177.584 0.064 0.000 1.169 142 A CA 1.394 53.469 52.037 0.065 0.000 0.635 142 A CB -0.480 18.591 19.000 0.118 0.000 0.810 142 A HN 0.340 nan 8.150 nan 0.000 0.445 143 A N -1.657 121.205 122.820 0.070 0.000 2.206 143 A HA 0.388 4.708 4.320 -0.000 0.000 0.211 143 A C 1.737 179.360 177.584 0.065 0.000 1.158 143 A CA 1.248 53.330 52.037 0.075 0.000 0.761 143 A CB -0.897 18.163 19.000 0.100 0.000 0.801 143 A HN 1.885 nan 8.150 nan 0.000 0.473 144 G N -2.491 106.337 108.800 0.047 0.000 2.142 144 G HA2 0.192 4.152 3.960 -0.000 0.000 0.225 144 G HA3 0.192 4.152 3.960 -0.000 0.000 0.225 144 G C 0.207 175.141 174.900 0.057 0.000 1.015 144 G CA 0.367 45.490 45.100 0.038 0.000 0.716 144 G HN 1.585 nan 8.290 nan 0.000 0.508 145 A N -0.712 122.156 122.820 0.079 0.000 2.387 145 A HA 0.990 5.309 4.320 -0.000 0.000 0.298 145 A C 0.095 177.727 177.584 0.079 0.000 1.165 145 A CA -0.788 51.328 52.037 0.131 0.000 0.814 145 A CB 1.298 20.494 19.000 0.326 0.000 1.357 145 A HN 0.302 nan 8.150 nan 0.000 0.443 146 R N -0.350 120.204 120.500 0.090 0.000 2.664 146 R HA 0.541 4.881 4.340 -0.000 0.000 0.286 146 R C -1.568 174.751 176.300 0.031 0.000 0.967 146 R CA -0.763 55.359 56.100 0.038 0.000 0.933 146 R CB 1.425 31.738 30.300 0.023 0.000 1.146 146 R HN 0.573 nan 8.270 nan 0.000 0.468 147 L N 2.259 123.472 121.223 -0.017 0.000 2.289 147 L HA 0.404 4.744 4.340 -0.000 0.000 0.285 147 L C -0.908 175.930 176.870 -0.054 0.000 1.049 147 L CA -0.447 54.363 54.840 -0.050 0.000 0.804 147 L CB 1.666 43.669 42.059 -0.093 0.000 1.195 147 L HN 0.268 nan 8.230 nan 0.000 0.428 148 V N 4.718 124.596 119.914 -0.060 0.000 2.495 148 V HA 0.447 4.567 4.120 -0.000 0.000 0.298 148 V C -0.273 175.766 176.094 -0.093 0.000 1.031 148 V CA -0.751 61.514 62.300 -0.059 0.000 0.871 148 V CB 1.659 33.457 31.823 -0.041 0.000 0.988 148 V HN 0.737 nan 8.190 nan 0.000 0.432 149 E N 2.809 122.965 120.200 -0.074 0.000 2.197 149 E HA 0.519 4.869 4.350 -0.000 0.000 0.281 149 E C -1.149 175.434 176.600 -0.028 0.000 0.995 149 E CA -0.566 55.791 56.400 -0.072 0.000 0.808 149 E CB 2.315 32.025 29.700 0.017 0.000 1.093 149 E HN 0.443 nan 8.360 nan 0.000 0.394 150 V N 5.434 125.330 119.914 -0.030 0.000 2.407 150 V HA 0.241 4.361 4.120 -0.000 0.000 0.278 150 V C -1.982 174.111 176.094 -0.002 0.000 1.037 150 V CA -1.961 60.321 62.300 -0.030 0.000 0.900 150 V CB 1.038 32.822 31.823 -0.066 0.000 0.983 150 V HN 0.611 nan 8.190 nan 0.000 0.459 151 P HA 0.163 nan 4.420 nan 0.000 0.268 151 P C -0.263 177.020 177.300 -0.027 0.000 1.205 151 P CA -0.035 63.072 63.100 0.011 0.000 0.771 151 P CB 0.688 32.391 31.700 0.005 0.000 0.858 152 A N 2.447 125.259 122.820 -0.013 0.000 2.483 152 A HA 0.065 4.385 4.320 -0.000 0.000 0.238 152 A C 0.439 177.891 177.584 -0.220 0.000 1.070 152 A CA -0.018 51.965 52.037 -0.089 0.000 0.770 152 A CB -0.415 18.561 19.000 -0.042 0.000 1.008 152 A HN 0.570 nan 8.150 nan 0.000 0.497 153 D N 1.608 121.808 120.400 -0.335 0.000 2.422 153 D HA 0.194 4.834 4.640 -0.000 0.000 0.227 153 D C 1.273 177.033 176.300 -0.899 0.000 1.190 153 D CA 0.425 54.173 54.000 -0.419 0.000 0.905 153 D CB 0.246 40.867 40.800 -0.299 0.000 1.034 153 D HN 0.452 nan 8.370 nan 0.000 0.507 154 T N 0.419 114.524 114.554 -0.749 0.000 3.194 154 T HA 0.046 4.396 4.350 -0.000 0.000 0.251 154 T C 1.038 175.362 174.700 -0.626 0.000 1.132 154 T CA 0.100 61.633 62.100 -0.946 0.000 1.028 154 T CB 0.175 68.894 68.868 -0.248 0.000 0.976 154 T HN 0.227 nan 8.240 nan 0.000 0.535 155 E N 1.259 121.128 120.200 -0.552 0.000 2.127 155 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 155 E C 1.301 177.448 176.600 -0.754 0.000 0.964 155 E CA 0.919 57.005 56.400 -0.523 0.000 0.832 155 E CB 0.070 29.493 29.700 -0.462 0.000 0.790 155 E HN 0.689 nan 8.360 nan 0.000 0.465 156 H N -1.720 117.218 119.070 -0.221 0.000 3.398 156 H HA 0.169 4.725 4.556 -0.000 0.000 0.260 156 H C -0.264 175.012 175.328 -0.086 0.000 1.189 156 H CA -0.202 55.841 56.048 -0.009 0.000 1.145 156 H CB 0.504 30.311 29.762 0.076 0.000 1.599 156 H HN -0.004 nan 8.280 nan 0.000 0.615 157 F N 1.691 121.466 119.950 -0.291 0.000 3.090 157 F HA -0.294 4.233 4.527 -0.000 0.000 0.282 157 F C 1.144 176.940 175.800 -0.006 0.000 0.923 157 F CA 0.577 58.370 58.000 -0.345 0.000 0.977 157 F CB -1.322 37.180 39.000 -0.831 0.000 0.954 157 F HN 0.203 nan 8.300 nan 0.000 0.695 158 Q N 0.048 119.913 119.800 0.109 0.000 3.052 158 Q HA 0.620 4.960 4.340 -0.000 0.000 0.218 158 Q C 0.794 176.693 176.000 -0.168 0.000 1.162 158 Q CA -0.238 55.623 55.803 0.097 0.000 0.379 158 Q CB 0.589 29.371 28.738 0.072 0.000 5.651 158 Q HN 0.410 nan 8.270 nan 0.000 0.323 159 I N 1.165 121.483 120.570 -0.421 0.000 2.545 159 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 159 I C -0.619 175.104 176.117 -0.656 0.000 1.040 159 I CA -0.778 60.109 61.300 -0.689 0.000 1.068 159 I CB 2.008 39.270 38.000 -1.230 0.000 1.251 159 I HN 0.301 nan 8.210 nan 0.000 0.424 160 D N 5.576 125.715 120.400 -0.435 0.000 2.435 160 D HA 0.133 4.773 4.640 -0.000 0.000 0.230 160 D C 0.680 176.812 176.300 -0.281 0.000 1.215 160 D CA 0.057 53.903 54.000 -0.256 0.000 0.947 160 D CB 0.358 41.064 40.800 -0.155 0.000 1.048 160 D HN 0.273 nan 8.370 nan 0.000 0.512 161 F N 1.415 121.320 119.950 -0.074 0.000 2.216 161 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 161 F C 2.053 177.820 175.800 -0.054 0.000 1.085 161 F CA 0.739 58.695 58.000 -0.072 0.000 1.326 161 F CB 0.017 38.972 39.000 -0.075 0.000 1.027 161 F HN 0.305 nan 8.300 nan 0.000 0.497 162 D N 0.105 120.572 120.400 0.112 0.000 2.117 162 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 162 D C 2.390 178.701 176.300 0.017 0.000 0.987 162 D CA 1.469 55.502 54.000 0.055 0.000 0.829 162 D CB -0.645 40.176 40.800 0.035 0.000 0.961 162 D HN 0.238 nan 8.370 nan 0.000 0.460 163 A N 0.904 123.716 122.820 -0.014 0.000 1.902 163 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 163 A C 2.146 179.707 177.584 -0.038 0.000 1.181 163 A CA 1.042 53.060 52.037 -0.032 0.000 0.623 163 A CB -0.725 18.243 19.000 -0.053 0.000 0.818 163 A HN 0.238 nan 8.150 nan 0.000 0.443 164 L N 0.241 121.428 121.223 -0.061 0.000 2.017 164 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 164 L C 2.240 179.105 176.870 -0.008 0.000 1.073 164 L CA 2.819 57.626 54.840 -0.054 0.000 0.745 164 L CB -0.905 41.097 42.059 -0.096 0.000 0.894 164 L HN 0.610 nan 8.230 nan 0.000 0.432 165 E N -0.597 119.618 120.200 0.025 0.000 2.085 165 E HA -0.316 4.034 4.350 -0.000 0.000 0.194 165 E C 2.150 178.755 176.600 0.009 0.000 0.994 165 E CA 1.453 57.869 56.400 0.027 0.000 0.801 165 E CB -0.226 29.500 29.700 0.043 0.000 0.743 165 E HN 0.694 nan 8.360 nan 0.000 0.453 166 E N 0.111 120.314 120.200 0.005 0.000 2.160 166 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 166 E C 1.820 178.417 176.600 -0.004 0.000 0.991 166 E CA 1.022 57.422 56.400 -0.001 0.000 0.810 166 E CB 0.091 29.790 29.700 -0.002 0.000 0.742 166 E HN 0.160 nan 8.360 nan 0.000 0.466 167 R N -0.169 120.326 120.500 -0.009 0.000 2.317 167 R HA 0.238 4.578 4.340 -0.000 0.000 0.208 167 R C 0.210 176.504 176.300 -0.010 0.000 0.914 167 R CA -0.142 55.950 56.100 -0.012 0.000 1.060 167 R CB 0.336 30.623 30.300 -0.021 0.000 1.015 167 R HN 0.159 nan 8.270 nan 0.000 0.498 168 I N 2.381 122.946 120.570 -0.008 0.000 2.441 168 I HA 0.056 4.226 4.170 -0.000 0.000 0.287 168 I C -0.085 176.030 176.117 -0.004 0.000 1.049 168 I CA -0.215 61.080 61.300 -0.008 0.000 1.381 168 I CB 0.773 38.769 38.000 -0.008 0.000 1.409 168 I HN 0.250 nan 8.210 nan 0.000 0.523 169 N N 3.962 122.660 118.700 -0.003 0.000 3.344 169 N HA 0.479 5.219 4.740 -0.000 0.000 0.296 169 N C 0.273 175.760 175.510 -0.039 0.000 1.571 169 N CA -0.464 52.584 53.050 -0.004 0.000 0.844 169 N CB 0.758 39.266 38.487 0.036 0.000 1.718 169 N HN 0.354 nan 8.380 nan 0.000 0.589 170 A N -1.192 121.568 122.820 -0.100 0.000 2.024 170 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 170 A C 1.242 178.669 177.584 -0.260 0.000 1.164 170 A CA 1.293 53.211 52.037 -0.199 0.000 0.643 170 A CB -1.201 17.636 19.000 -0.273 0.000 0.806 170 A HN 0.705 nan 8.150 nan 0.000 0.451 171 H N -0.210 118.840 119.070 -0.033 0.000 2.535 171 H HA 0.016 4.572 4.556 -0.000 0.000 0.273 171 H C 0.109 175.372 175.328 -0.109 0.000 0.983 171 H CA 0.995 57.016 56.048 -0.045 0.000 1.238 171 H CB -0.412 29.339 29.762 -0.018 0.000 1.412 171 H HN 0.310 nan 8.280 nan 0.000 0.562 172 T N 3.222 117.766 114.554 -0.017 0.000 2.765 172 T HA 0.027 4.377 4.350 -0.000 0.000 0.284 172 T C 1.371 175.978 174.700 -0.155 0.000 0.946 172 T CA -0.145 61.897 62.100 -0.096 0.000 1.185 172 T CB 0.901 69.736 68.868 -0.055 0.000 0.887 172 T HN 0.236 nan 8.240 nan 0.000 0.532 173 R N 2.027 122.314 120.500 -0.356 0.000 2.175 173 R HA 0.321 4.661 4.340 -0.000 0.000 0.202 173 R C 1.211 177.405 176.300 -0.177 0.000 1.018 173 R CA 0.168 56.043 56.100 -0.374 0.000 1.029 173 R CB 0.106 29.958 30.300 -0.746 0.000 0.959 173 R HN 0.739 nan 8.270 nan 0.000 0.480 174 G N -0.707 107.962 108.800 -0.218 0.000 2.576 174 G HA2 0.430 4.390 3.960 -0.000 0.000 0.290 174 G HA3 0.430 4.390 3.960 -0.000 0.000 0.290 174 G C -1.753 173.263 174.900 0.194 0.000 1.442 174 G CA -0.539 44.677 45.100 0.193 0.000 0.792 174 G HN -0.111 nan 8.290 nan 0.000 0.491 175 V N 0.988 121.019 119.914 0.196 0.000 2.444 175 V HA 0.457 4.577 4.120 -0.000 0.000 0.294 175 V C 0.004 176.185 176.094 0.144 0.000 1.022 175 V CA -0.573 61.800 62.300 0.121 0.000 0.850 175 V CB 1.362 33.205 31.823 0.033 0.000 0.992 175 V HN 0.623 nan 8.190 nan 0.000 0.426 176 I N 6.348 126.983 120.570 0.109 0.000 2.371 176 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 176 I C 0.039 176.189 176.117 0.055 0.000 1.028 176 I CA -0.101 61.220 61.300 0.034 0.000 1.345 176 I CB 0.897 38.787 38.000 -0.183 0.000 1.407 176 I HN 0.622 nan 8.210 nan 0.000 0.501 177 I N 3.503 124.124 120.570 0.086 0.000 2.603 177 I HA 0.532 4.702 4.170 -0.000 0.000 0.300 177 I C -0.782 175.410 176.117 0.126 0.000 1.017 177 I CA -0.578 60.828 61.300 0.177 0.000 1.098 177 I CB 2.072 40.227 38.000 0.257 0.000 1.279 177 I HN 0.629 nan 8.210 nan 0.000 0.437 178 N N 3.937 122.693 118.700 0.093 0.000 2.690 178 N HA 0.242 4.982 4.740 -0.000 0.000 0.255 178 N C -1.768 173.635 175.510 -0.178 0.000 1.195 178 N CA -0.040 53.033 53.050 0.038 0.000 0.790 178 N CB 1.232 39.834 38.487 0.193 0.000 1.216 178 N HN 0.736 nan 8.380 nan 0.000 0.528 179 S N 3.289 118.877 115.700 -0.187 0.000 2.647 179 S HA 0.514 4.984 4.470 -0.000 0.000 0.300 179 S C -2.738 171.790 174.600 -0.119 0.000 1.129 179 S CA -1.121 56.906 58.200 -0.289 0.000 1.029 179 S CB 1.265 64.227 63.200 -0.397 0.000 1.007 179 S HN 0.337 nan 8.310 nan 0.000 0.484 180 P HA 0.103 nan 4.420 nan 0.000 0.267 180 P C -0.768 176.385 177.300 -0.245 0.000 1.200 180 P CA -0.124 62.866 63.100 -0.183 0.000 0.772 180 P CB 0.369 31.969 31.700 -0.166 0.000 0.855 181 N N 2.578 121.075 118.700 -0.339 0.000 2.430 181 N HA 0.136 4.876 4.740 -0.000 0.000 0.292 181 N C -0.916 174.298 175.510 -0.494 0.000 1.051 181 N CA -0.354 52.475 53.050 -0.369 0.000 0.917 181 N CB 0.511 38.778 38.487 -0.367 0.000 1.164 181 N HN 0.261 nan 8.380 nan 0.000 0.484 182 N N 3.579 121.981 118.700 -0.496 0.000 2.424 182 N HA 0.353 5.093 4.740 -0.000 0.000 0.271 182 N C -2.154 173.050 175.510 -0.510 0.000 0.985 182 N CA -2.054 50.598 53.050 -0.664 0.000 0.921 182 N CB 1.710 39.806 38.487 -0.653 0.000 1.149 182 N HN 0.388 nan 8.380 nan 0.000 0.492 183 P HA 0.114 nan 4.420 nan 0.000 0.275 183 P C 0.484 177.374 177.300 -0.682 0.000 1.310 183 P CA 0.175 62.748 63.100 -0.877 0.000 0.904 183 P CB 0.361 31.317 31.700 -1.241 0.000 1.381 184 S N -0.689 114.488 115.700 -0.871 0.000 2.446 184 S HA 0.199 4.668 4.470 -0.000 0.000 0.225 184 S C 1.820 176.254 174.600 -0.278 0.000 1.016 184 S CA 0.974 58.581 58.200 -0.988 0.000 0.943 184 S CB -1.582 60.834 63.200 -1.307 0.000 0.786 184 S HN 0.241 nan 8.310 nan 0.000 0.508 185 G N 0.821 109.493 108.800 -0.213 0.000 2.155 185 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 185 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 185 G C 0.175 175.080 174.900 0.009 0.000 0.983 185 G CA 0.581 45.633 45.100 -0.079 0.000 0.676 185 G HN 0.811 nan 8.290 nan 0.000 0.528 186 T N -0.359 114.219 114.554 0.040 0.000 2.898 186 T HA 0.492 4.842 4.350 -0.000 0.000 0.301 186 T C 0.342 175.003 174.700 -0.066 0.000 1.049 186 T CA 0.272 62.469 62.100 0.161 0.000 1.095 186 T CB 1.105 70.059 68.868 0.144 0.000 0.976 186 T HN 0.622 nan 8.240 nan 0.000 0.539 187 V N 5.635 125.555 119.914 0.009 0.000 2.407 187 V HA 0.331 4.451 4.120 -0.000 0.000 0.291 187 V C -0.936 175.201 176.094 0.072 0.000 1.018 187 V CA -1.006 61.265 62.300 -0.048 0.000 0.842 187 V CB 1.025 32.841 31.823 -0.012 0.000 0.996 187 V HN 0.785 nan 8.190 nan 0.000 0.426 188 Y N 2.922 123.236 120.300 0.024 0.000 2.526 188 Y HA 0.267 4.817 4.550 -0.000 0.000 0.330 188 Y C 1.337 177.236 175.900 -0.001 0.000 1.156 188 Y CA -0.494 57.615 58.100 0.016 0.000 1.419 188 Y CB 0.538 38.994 38.460 -0.007 0.000 1.250 188 Y HN 0.791 nan 8.280 nan 0.000 0.540 189 S N 1.387 117.195 115.700 0.179 0.000 2.608 189 S HA 0.047 4.517 4.470 -0.000 0.000 0.261 189 S C 1.299 175.906 174.600 0.012 0.000 1.314 189 S CA -0.338 57.911 58.200 0.081 0.000 0.992 189 S CB 0.861 64.103 63.200 0.069 0.000 0.935 189 S HN 0.819 nan 8.310 nan 0.000 0.564 190 E N 0.246 120.435 120.200 -0.019 0.000 2.085 190 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 190 E C 1.818 178.364 176.600 -0.089 0.000 0.994 190 E CA 1.497 57.836 56.400 -0.101 0.000 0.801 190 E CB -0.185 29.521 29.700 0.010 0.000 0.743 190 E HN 0.797 nan 8.360 nan 0.000 0.453 191 E N 0.084 120.272 120.200 -0.021 0.000 2.051 191 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 191 E C 1.957 178.534 176.600 -0.039 0.000 0.991 191 E CA 2.166 58.553 56.400 -0.022 0.000 0.799 191 E CB -0.576 29.119 29.700 -0.008 0.000 0.748 191 E HN 0.149 nan 8.360 nan 0.000 0.449 192 T N 1.293 115.851 114.554 0.007 0.000 2.684 192 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 192 T C 1.708 176.423 174.700 0.024 0.000 1.036 192 T CA 1.492 63.636 62.100 0.074 0.000 1.148 192 T CB -0.201 68.668 68.868 0.001 0.000 0.863 192 T HN 0.131 nan 8.240 nan 0.000 0.436 193 I N 1.159 121.683 120.570 -0.077 0.000 2.226 193 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 193 I C 2.264 178.314 176.117 -0.112 0.000 1.100 193 I CA 1.509 62.723 61.300 -0.144 0.000 1.374 193 I CB -0.914 36.885 38.000 -0.336 0.000 1.057 193 I HN 0.307 nan 8.210 nan 0.000 0.413 194 K N 0.933 121.276 120.400 -0.094 0.000 2.057 194 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 194 K C 2.115 178.667 176.600 -0.079 0.000 1.049 194 K CA 1.299 57.594 56.287 0.014 0.000 0.931 194 K CB -0.100 32.437 32.500 0.061 0.000 0.714 194 K HN 0.280 nan 8.250 nan 0.000 0.440 195 K N 0.600 120.876 120.400 -0.207 0.000 2.057 195 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 195 K C 2.098 178.449 176.600 -0.414 0.000 1.049 195 K CA 0.957 56.958 56.287 -0.476 0.000 0.931 195 K CB -0.197 31.702 32.500 -1.001 0.000 0.714 195 K HN 0.011 nan 8.250 nan 0.000 0.440 196 L N 1.355 122.497 121.223 -0.136 0.000 2.017 196 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 196 L C 2.003 178.791 176.870 -0.138 0.000 1.073 196 L CA 1.839 56.706 54.840 0.045 0.000 0.745 196 L CB -0.614 41.480 42.059 0.059 0.000 0.894 196 L HN 0.007 nan 8.230 nan 0.000 0.432 197 S N -0.259 115.364 115.700 -0.129 0.000 2.370 197 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 197 S C 1.610 176.209 174.600 -0.001 0.000 1.033 197 S CA 1.442 59.581 58.200 -0.102 0.000 1.011 197 S CB -0.588 62.704 63.200 0.154 0.000 0.852 197 S HN 0.539 nan 8.310 nan 0.000 0.457 198 D N 1.117 121.505 120.400 -0.020 0.000 2.097 198 D HA -0.058 4.582 4.640 -0.000 0.000 0.195 198 D C 1.912 178.192 176.300 -0.033 0.000 0.989 198 D CA 0.585 54.574 54.000 -0.018 0.000 0.827 198 D CB -0.526 40.233 40.800 -0.068 0.000 0.966 198 D HN 0.188 nan 8.370 nan 0.000 0.456 199 L N 0.548 121.723 121.223 -0.081 0.000 2.012 199 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 199 L C 2.099 178.951 176.870 -0.029 0.000 1.073 199 L CA 1.549 56.358 54.840 -0.051 0.000 0.748 199 L CB -0.552 41.492 42.059 -0.025 0.000 0.891 199 L HN 0.065 nan 8.230 nan 0.000 0.431 200 L N -0.831 120.345 121.223 -0.079 0.000 2.141 200 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 200 L C 2.536 179.475 176.870 0.114 0.000 1.094 200 L CA 1.380 56.176 54.840 -0.073 0.000 0.763 200 L CB -0.638 41.198 42.059 -0.371 0.000 0.908 200 L HN 0.472 nan 8.230 nan 0.000 0.437 201 E N 0.978 121.298 120.200 0.201 0.000 2.031 201 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 201 E C 2.241 178.891 176.600 0.083 0.000 0.994 201 E CA 1.408 57.932 56.400 0.208 0.000 0.800 201 E CB 0.096 29.901 29.700 0.175 0.000 0.752 201 E HN 0.307 nan 8.360 nan 0.000 0.447 202 K N 0.378 120.807 120.400 0.047 0.000 2.032 202 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 202 K C 2.024 178.632 176.600 0.014 0.000 1.048 202 K CA 1.513 57.811 56.287 0.019 0.000 0.927 202 K CB 0.068 32.570 32.500 0.003 0.000 0.712 202 K HN -0.078 nan 8.250 nan 0.000 0.441 203 K N 0.578 120.987 120.400 0.015 0.000 2.155 203 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 203 K C 2.245 178.849 176.600 0.006 0.000 1.052 203 K CA 1.004 57.295 56.287 0.006 0.000 0.948 203 K CB -0.204 32.297 32.500 0.001 0.000 0.728 203 K HN 0.121 nan 8.250 nan 0.000 0.448 204 S N 1.502 117.217 115.700 0.025 0.000 2.348 204 S HA -0.127 4.343 4.470 -0.000 0.000 0.221 204 S C 1.881 176.479 174.600 -0.004 0.000 1.033 204 S CA 1.420 59.629 58.200 0.016 0.000 1.010 204 S CB -0.093 63.131 63.200 0.040 0.000 0.891 204 S HN 0.170 nan 8.310 nan 0.000 0.442 205 K N 1.434 121.835 120.400 0.003 0.000 2.057 205 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 205 K C 2.089 178.684 176.600 -0.009 0.000 1.049 205 K CA 1.233 57.517 56.287 -0.005 0.000 0.931 205 K CB -0.339 32.161 32.500 -0.000 0.000 0.714 205 K HN 0.481 nan 8.250 nan 0.000 0.440 206 E N 0.443 120.638 120.200 -0.008 0.000 2.051 206 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 206 E C 1.765 178.352 176.600 -0.021 0.000 0.991 206 E CA 1.503 57.895 56.400 -0.013 0.000 0.799 206 E CB -0.070 29.623 29.700 -0.012 0.000 0.748 206 E HN 0.469 nan 8.360 nan 0.000 0.449 207 I N -3.392 117.162 120.570 -0.026 0.000 3.251 207 I HA 0.273 4.443 4.170 -0.000 0.000 0.277 207 I C 1.284 177.377 176.117 -0.041 0.000 1.268 207 I CA 0.830 62.106 61.300 -0.040 0.000 1.449 207 I CB 0.200 38.170 38.000 -0.050 0.000 1.083 207 I HN 0.220 nan 8.210 nan 0.000 0.464 208 G N 1.917 110.698 108.800 -0.032 0.000 2.149 208 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.235 208 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.235 208 G C 0.131 175.006 174.900 -0.041 0.000 1.018 208 G CA 0.362 45.443 45.100 -0.031 0.000 0.728 208 G HN 0.745 nan 8.290 nan 0.000 0.508 209 R N -0.454 120.016 120.500 -0.050 0.000 2.594 209 R HA 0.506 4.845 4.340 -0.000 0.000 0.265 209 R C -3.040 173.215 176.300 -0.076 0.000 1.070 209 R CA -1.737 54.318 56.100 -0.075 0.000 0.909 209 R CB 1.729 31.987 30.300 -0.070 0.000 1.243 209 R HN 0.001 nan 8.270 nan 0.000 0.455 210 P HA 0.128 nan 4.420 nan 0.000 0.268 210 P C -0.781 176.514 177.300 -0.009 0.000 1.204 210 P CA 0.157 63.182 63.100 -0.126 0.000 0.768 210 P CB 0.468 31.998 31.700 -0.284 0.000 0.842 211 I N 3.772 124.364 120.570 0.037 0.000 2.330 211 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 211 I C 0.185 176.414 176.117 0.187 0.000 1.001 211 I CA -0.643 60.729 61.300 0.119 0.000 1.193 211 I CB 0.375 38.417 38.000 0.070 0.000 1.345 211 I HN 0.185 nan 8.210 nan 0.000 0.461 212 F N 6.115 126.182 119.950 0.195 0.000 2.382 212 F HA 0.387 4.914 4.527 -0.000 0.000 0.331 212 F C 0.614 176.548 175.800 0.225 0.000 1.121 212 F CA -0.207 57.959 58.000 0.277 0.000 1.183 212 F CB 0.773 39.912 39.000 0.232 0.000 1.207 212 F HN 0.213 nan 8.300 nan 0.000 0.555 213 I N 3.967 124.780 120.570 0.405 0.000 2.315 213 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 213 I C -0.802 175.476 176.117 0.269 0.000 1.006 213 I CA -0.473 60.968 61.300 0.237 0.000 1.265 213 I CB 0.903 38.988 38.000 0.142 0.000 1.387 213 I HN 0.269 nan 8.210 nan 0.000 0.475 214 I N 6.700 127.385 120.570 0.192 0.000 2.306 214 I HA 0.294 4.464 4.170 -0.000 0.000 0.288 214 I C 0.508 176.644 176.117 0.033 0.000 1.036 214 I CA 0.088 61.437 61.300 0.081 0.000 1.221 214 I CB 1.295 39.291 38.000 -0.006 0.000 1.385 214 I HN 0.549 nan 8.210 nan 0.000 0.472 215 A N 4.318 127.148 122.820 0.016 0.000 2.366 215 A HA 0.335 4.655 4.320 -0.000 0.000 0.322 215 A C -0.166 177.403 177.584 -0.025 0.000 1.397 215 A CA -0.474 51.561 52.037 -0.004 0.000 0.984 215 A CB -0.146 18.827 19.000 -0.045 0.000 1.149 215 A HN 0.603 nan 8.150 nan 0.000 0.540 216 D N 2.521 122.925 120.400 0.007 0.000 2.359 216 D HA 0.126 4.766 4.640 -0.000 0.000 0.250 216 D C 0.457 176.761 176.300 0.007 0.000 1.264 216 D CA 0.402 54.417 54.000 0.026 0.000 0.911 216 D CB 0.408 41.306 40.800 0.163 0.000 1.056 216 D HN 0.607 nan 8.370 nan 0.000 0.499 217 E N 3.918 124.099 120.200 -0.033 0.000 2.496 217 E HA 0.082 4.432 4.350 -0.000 0.000 0.202 217 E C -1.460 175.112 176.600 -0.047 0.000 1.021 217 E CA -0.823 55.581 56.400 0.008 0.000 1.015 217 E CB 0.638 30.379 29.700 0.068 0.000 1.102 217 E HN 0.501 nan 8.360 nan 0.000 0.452 218 P HA -0.156 nan 4.420 nan 0.000 0.223 218 P C 0.486 177.426 177.300 -0.601 0.000 1.151 218 P CA 1.071 63.793 63.100 -0.631 0.000 0.787 218 P CB -0.022 31.230 31.700 -0.746 0.000 0.788 219 Y N -0.451 119.718 120.300 -0.219 0.000 2.468 219 Y HA 0.252 4.802 4.550 -0.000 0.000 0.268 219 Y C 2.647 178.466 175.900 -0.134 0.000 1.177 219 Y CA -0.356 57.599 58.100 -0.242 0.000 1.265 219 Y CB -0.709 37.549 38.460 -0.337 0.000 1.103 219 Y HN -0.165 nan 8.280 nan 0.000 0.522 220 R N 1.265 121.814 120.500 0.083 0.000 2.140 220 R HA -0.267 4.073 4.340 -0.000 0.000 0.250 220 R C 0.912 177.270 176.300 0.096 0.000 1.150 220 R CA 2.419 58.588 56.100 0.116 0.000 0.966 220 R CB 0.045 30.467 30.300 0.202 0.000 0.869 220 R HN 0.269 nan 8.270 nan 0.000 0.445 221 E N -0.263 119.999 120.200 0.104 0.000 2.447 221 E HA 0.135 4.485 4.350 -0.000 0.000 0.195 221 E C 0.052 176.661 176.600 0.015 0.000 1.028 221 E CA 0.261 56.713 56.400 0.088 0.000 0.876 221 E CB 0.469 30.253 29.700 0.139 0.000 0.885 221 E HN 0.379 nan 8.360 nan 0.000 0.500 222 I N 1.743 122.288 120.570 -0.042 0.000 2.206 222 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 222 I C -0.548 175.315 176.117 -0.424 0.000 1.156 222 I CA -0.402 60.802 61.300 -0.160 0.000 1.356 222 I CB 0.213 38.135 38.000 -0.131 0.000 1.494 222 I HN -0.132 nan 8.210 nan 0.000 0.601 223 V N 6.130 125.757 119.914 -0.479 0.000 2.808 223 V HA 0.501 4.621 4.120 -0.000 0.000 0.308 223 V C -1.320 174.492 176.094 -0.470 0.000 1.099 223 V CA -0.374 61.627 62.300 -0.498 0.000 0.920 223 V CB 2.396 34.117 31.823 -0.170 0.000 1.014 223 V HN 0.344 nan 8.190 nan 0.000 0.425 224 Y N 2.959 123.282 120.300 0.038 0.000 2.567 224 Y HA 0.579 5.129 4.550 -0.000 0.000 0.333 224 Y C 0.819 176.726 175.900 0.011 0.000 1.106 224 Y CA -0.986 57.133 58.100 0.031 0.000 1.157 224 Y CB 0.996 39.465 38.460 0.014 0.000 1.277 224 Y HN 0.749 nan 8.280 nan 0.000 0.490 225 D N 0.349 120.863 120.400 0.189 0.000 2.911 225 D HA -0.177 4.463 4.640 -0.000 0.000 0.227 225 D C 1.234 177.575 176.300 0.067 0.000 1.164 225 D CA 1.742 55.799 54.000 0.095 0.000 0.782 225 D CB -1.415 39.422 40.800 0.062 0.000 1.094 225 D HN 1.133 nan 8.370 nan 0.000 0.425 226 G N -0.950 107.891 108.800 0.068 0.000 2.168 226 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.257 226 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.257 226 G C 0.390 175.318 174.900 0.046 0.000 0.997 226 G CA 0.234 45.365 45.100 0.052 0.000 0.708 226 G HN 0.511 nan 8.290 nan 0.000 0.520 227 I N 0.784 121.381 120.570 0.044 0.000 2.648 227 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 227 I C 0.947 177.089 176.117 0.042 0.000 1.153 227 I CA -0.148 61.176 61.300 0.039 0.000 1.426 227 I CB 0.864 38.883 38.000 0.032 0.000 1.381 227 I HN 0.101 nan 8.210 nan 0.000 0.571 228 K N 5.716 126.148 120.400 0.053 0.000 2.172 228 K HA 0.405 4.725 4.320 -0.000 0.000 0.276 228 K C -0.714 175.929 176.600 0.072 0.000 1.013 228 K CA -0.522 55.808 56.287 0.072 0.000 0.913 228 K CB 1.324 33.874 32.500 0.082 0.000 1.055 228 K HN 0.392 nan 8.250 nan 0.000 0.461 229 V N 7.434 127.404 119.914 0.094 0.000 2.275 229 V HA 0.322 4.442 4.120 -0.000 0.000 0.272 229 V C -2.203 173.965 176.094 0.123 0.000 1.028 229 V CA -2.034 60.316 62.300 0.084 0.000 0.810 229 V CB 0.868 32.737 31.823 0.077 0.000 1.043 229 V HN 0.852 nan 8.190 nan 0.000 0.453 230 P HA 0.063 nan 4.420 nan 0.000 0.266 230 P C -0.563 176.816 177.300 0.131 0.000 1.195 230 P CA -0.095 63.074 63.100 0.116 0.000 0.768 230 P CB 0.305 31.928 31.700 -0.128 0.000 0.838 231 F N 3.553 123.569 119.950 0.110 0.000 2.434 231 F HA 0.038 4.565 4.527 -0.000 0.000 0.358 231 F C 1.354 177.279 175.800 0.208 0.000 1.136 231 F CA 0.000 57.999 58.000 -0.002 0.000 1.157 231 F CB 0.327 39.157 39.000 -0.284 0.000 1.167 231 F HN 0.046 nan 8.300 nan 0.000 0.539 232 V N 3.325 123.150 119.914 -0.148 0.000 2.469 232 V HA -0.319 3.801 4.120 -0.000 0.000 0.251 232 V C 2.349 178.589 176.094 0.244 0.000 1.064 232 V CA 2.416 64.758 62.300 0.071 0.000 1.066 232 V CB -1.320 30.482 31.823 -0.034 0.000 0.667 232 V HN 0.910 nan 8.190 nan 0.000 0.461 233 T N -1.747 112.927 114.554 0.200 0.000 3.007 233 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 233 T C 1.582 176.453 174.700 0.285 0.000 1.107 233 T CA 1.055 63.344 62.100 0.316 0.000 1.118 233 T CB -0.346 68.823 68.868 0.502 0.000 0.889 233 T HN 0.533 nan 8.240 nan 0.000 0.506 234 K N -0.310 120.264 120.400 0.290 0.000 2.432 234 K HA 0.067 4.387 4.320 -0.000 0.000 0.196 234 K C 1.093 177.600 176.600 -0.155 0.000 1.038 234 K CA 0.747 57.058 56.287 0.040 0.000 0.986 234 K CB -0.043 32.432 32.500 -0.041 0.000 0.782 234 K HN 0.500 nan 8.250 nan 0.000 0.485 235 Y N -1.556 118.823 120.300 0.132 0.000 2.535 235 Y HA 0.123 4.673 4.550 -0.000 0.000 0.266 235 Y C 0.169 176.183 175.900 0.191 0.000 1.088 235 Y CA -0.323 57.855 58.100 0.129 0.000 1.285 235 Y CB 0.539 39.066 38.460 0.112 0.000 1.166 235 Y HN -0.081 nan 8.280 nan 0.000 0.525 236 Y N 0.597 120.999 120.300 0.170 0.000 2.396 236 Y HA 0.294 4.844 4.550 -0.000 0.000 0.332 236 Y C 0.233 176.173 175.900 0.066 0.000 1.034 236 Y CA -1.689 56.464 58.100 0.089 0.000 1.057 236 Y CB 1.246 39.753 38.460 0.078 0.000 1.220 236 Y HN -0.063 nan 8.280 nan 0.000 0.440 237 D N 1.826 121.999 120.400 -0.379 0.000 2.097 237 D HA -0.141 4.498 4.640 -0.000 0.000 0.195 237 D C -0.032 176.105 176.300 -0.271 0.000 0.989 237 D CA 1.567 55.408 54.000 -0.265 0.000 0.827 237 D CB 0.172 40.816 40.800 -0.259 0.000 0.966 237 D HN 0.484 nan 8.370 nan 0.000 0.456 238 N N 1.160 119.473 118.700 -0.646 0.000 3.245 238 N HA 0.063 4.803 4.740 -0.000 0.000 0.296 238 N C -0.773 174.673 175.510 -0.107 0.000 1.254 238 N CA 0.317 53.005 53.050 -0.603 0.000 1.190 238 N CB 0.471 38.273 38.487 -1.142 0.000 1.460 238 N HN -0.034 nan 8.380 nan 0.000 0.538 239 T N 1.233 115.913 114.554 0.210 0.000 2.812 239 T HA 0.443 4.793 4.350 -0.000 0.000 0.282 239 T C 0.294 175.206 174.700 0.354 0.000 0.990 239 T CA -0.452 61.856 62.100 0.346 0.000 0.960 239 T CB 1.614 70.643 68.868 0.269 0.000 0.948 239 T HN 0.099 nan 8.240 nan 0.000 0.438 240 L N 3.433 124.857 121.223 0.335 0.000 2.287 240 L HA 0.608 4.948 4.340 -0.000 0.000 0.287 240 L C -0.499 176.416 176.870 0.076 0.000 1.022 240 L CA -0.987 53.959 54.840 0.176 0.000 0.814 240 L CB 1.579 43.687 42.059 0.081 0.000 1.217 240 L HN 0.349 nan 8.230 nan 0.000 0.420 241 V N 2.277 122.221 119.914 0.050 0.000 2.394 241 V HA 0.303 4.423 4.120 -0.000 0.000 0.282 241 V C -0.271 175.823 176.094 0.001 0.000 1.031 241 V CA -0.522 61.779 62.300 0.001 0.000 0.881 241 V CB 1.574 33.395 31.823 -0.004 0.000 0.982 241 V HN 0.803 nan 8.190 nan 0.000 0.451 242 C N 5.732 124.990 119.300 -0.070 0.000 2.298 242 C HA 0.665 5.125 4.460 -0.000 0.000 0.323 242 C C -0.380 174.499 174.990 -0.186 0.000 1.284 242 C CA -0.812 58.125 59.018 -0.135 0.000 1.577 242 C CB -0.117 27.531 27.740 -0.154 0.000 2.249 242 C HN 0.833 nan 8.230 nan 0.000 0.497 243 Y N 2.333 122.295 120.300 -0.564 0.000 2.576 243 Y HA 0.790 5.340 4.550 -0.000 0.000 0.346 243 Y C 0.069 175.595 175.900 -0.625 0.000 1.018 243 Y CA -0.209 57.468 58.100 -0.704 0.000 1.050 243 Y CB 1.908 39.664 38.460 -1.173 0.000 1.280 243 Y HN 0.738 nan 8.280 nan 0.000 0.474 244 S N 1.467 116.349 115.700 -1.364 0.000 2.607 244 S HA 0.379 4.849 4.470 -0.000 0.000 0.273 244 S C -1.386 172.454 174.600 -1.267 0.000 1.148 244 S CA -0.722 56.916 58.200 -0.936 0.000 0.833 244 S CB 0.954 63.858 63.200 -0.494 0.000 1.130 244 S HN 0.588 nan 8.310 nan 0.000 0.470 245 Y N 0.921 120.948 120.300 -0.454 0.000 2.493 245 Y HA 0.312 4.862 4.550 -0.000 0.000 0.275 245 Y C 2.277 178.033 175.900 -0.240 0.000 1.183 245 Y CA -0.161 57.777 58.100 -0.270 0.000 1.258 245 Y CB -0.143 38.260 38.460 -0.095 0.000 1.108 245 Y HN 0.661 nan 8.280 nan 0.000 0.521 246 S N 0.272 115.848 115.700 -0.207 0.000 2.370 246 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 246 S C 1.789 176.320 174.600 -0.115 0.000 1.033 246 S CA 1.734 59.836 58.200 -0.163 0.000 1.011 246 S CB -0.016 63.060 63.200 -0.205 0.000 0.852 246 S HN 0.390 nan 8.310 nan 0.000 0.457 247 K N 1.085 121.365 120.400 -0.199 0.000 2.214 247 K HA 0.152 4.472 4.320 -0.000 0.000 0.201 247 K C 2.535 179.150 176.600 0.025 0.000 1.049 247 K CA 0.875 57.114 56.287 -0.080 0.000 0.978 247 K CB -0.372 31.948 32.500 -0.300 0.000 0.842 247 K HN 0.368 nan 8.250 nan 0.000 0.474 248 S N 1.045 116.724 115.700 -0.034 0.000 2.348 248 S HA -0.108 4.362 4.470 -0.000 0.000 0.221 248 S C 1.725 176.398 174.600 0.122 0.000 1.033 248 S CA 1.086 59.335 58.200 0.082 0.000 1.010 248 S CB -0.469 62.810 63.200 0.132 0.000 0.891 248 S HN 0.174 nan 8.310 nan 0.000 0.442 249 L N 1.195 122.493 121.223 0.125 0.000 2.628 249 L HA 0.300 4.640 4.340 -0.000 0.000 0.229 249 L C 0.272 177.175 176.870 0.055 0.000 1.137 249 L CA -0.121 54.779 54.840 0.100 0.000 0.909 249 L CB -0.340 41.786 42.059 0.112 0.000 1.137 249 L HN 0.270 nan 8.230 nan 0.000 0.470 250 S N 1.060 116.796 115.700 0.059 0.000 3.631 250 S HA -0.155 4.315 4.470 -0.000 0.000 0.366 250 S C 0.351 174.946 174.600 -0.008 0.000 0.993 250 S CA 0.400 58.628 58.200 0.046 0.000 1.167 250 S CB -1.410 61.824 63.200 0.056 0.000 0.909 250 S HN 0.358 nan 8.310 nan 0.000 0.478 251 L N 0.214 121.412 121.223 -0.043 0.000 2.999 251 L HA 0.212 4.552 4.340 -0.000 0.000 0.263 251 L C -1.199 175.594 176.870 -0.128 0.000 1.320 251 L CA -1.510 53.260 54.840 -0.117 0.000 0.913 251 L CB 0.377 42.322 42.059 -0.190 0.000 1.296 251 L HN 0.140 nan 8.230 nan 0.000 0.546 252 P HA -0.115 nan 4.420 nan 0.000 0.217 252 P C 1.495 178.749 177.300 -0.078 0.000 1.151 252 P CA 1.238 64.293 63.100 -0.075 0.000 0.828 252 P CB 0.329 32.009 31.700 -0.034 0.000 0.788 253 G N 0.080 108.835 108.800 -0.076 0.000 2.679 253 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.212 253 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.212 253 G C 1.379 176.220 174.900 -0.098 0.000 1.137 253 G CA 0.208 45.270 45.100 -0.062 0.000 0.787 253 G HN 0.205 nan 8.290 nan 0.000 0.534 254 E N 0.284 120.356 120.200 -0.213 0.000 2.318 254 E HA 0.024 4.374 4.350 -0.000 0.000 0.193 254 E C 0.422 176.863 176.600 -0.266 0.000 0.998 254 E CA -0.010 56.152 56.400 -0.398 0.000 0.859 254 E CB 0.192 29.302 29.700 -0.983 0.000 0.812 254 E HN 0.143 nan 8.360 nan 0.000 0.492 255 R N -0.058 120.340 120.500 -0.170 0.000 2.958 255 R HA -0.183 4.157 4.340 -0.000 0.000 0.277 255 R C -0.555 175.704 176.300 -0.069 0.000 0.940 255 R CA 0.192 56.239 56.100 -0.088 0.000 0.664 255 R CB -2.938 27.345 30.300 -0.027 0.000 1.551 255 R HN 0.194 nan 8.270 nan 0.000 0.455 256 I N -0.729 119.800 120.570 -0.068 0.000 2.548 256 I HA 0.761 4.931 4.170 -0.000 0.000 0.287 256 I C 0.330 176.519 176.117 0.120 0.000 1.103 256 I CA 0.235 61.550 61.300 0.025 0.000 1.049 256 I CB 2.068 40.071 38.000 0.004 0.000 1.232 256 I HN 0.509 nan 8.210 nan 0.000 0.429 257 G N 5.351 114.225 108.800 0.124 0.000 2.650 257 G HA2 0.642 4.602 3.960 -0.000 0.000 0.310 257 G HA3 0.642 4.602 3.960 -0.000 0.000 0.310 257 G C -1.940 173.094 174.900 0.223 0.000 1.270 257 G CA -0.185 44.968 45.100 0.089 0.000 0.810 257 G HN 0.805 nan 8.290 nan 0.000 0.493 258 Y N -2.701 117.664 120.300 0.108 0.000 2.689 258 Y HA 0.760 5.310 4.550 -0.000 0.000 0.333 258 Y C -1.304 174.641 175.900 0.075 0.000 1.208 258 Y CA -1.578 56.588 58.100 0.111 0.000 1.055 258 Y CB 1.222 39.773 38.460 0.151 0.000 1.304 258 Y HN 0.523 nan 8.280 nan 0.000 0.455 259 V N 2.747 122.883 119.914 0.370 0.000 2.495 259 V HA 0.509 4.629 4.120 -0.000 0.000 0.298 259 V C -1.054 175.223 176.094 0.305 0.000 1.031 259 V CA -0.632 61.804 62.300 0.227 0.000 0.871 259 V CB 1.516 33.373 31.823 0.057 0.000 0.988 259 V HN 0.741 nan 8.190 nan 0.000 0.432 260 L N 6.589 127.961 121.223 0.248 0.000 2.287 260 L HA 0.668 5.008 4.340 -0.000 0.000 0.287 260 L C -0.507 176.414 176.870 0.086 0.000 1.022 260 L CA 0.068 54.970 54.840 0.104 0.000 0.814 260 L CB 1.682 43.761 42.059 0.033 0.000 1.217 260 L HN 0.444 nan 8.230 nan 0.000 0.420 261 V N 7.298 127.283 119.914 0.118 0.000 2.266 261 V HA 0.416 4.536 4.120 -0.000 0.000 0.271 261 V C -2.116 174.076 176.094 0.164 0.000 1.032 261 V CA -1.520 60.888 62.300 0.180 0.000 0.806 261 V CB 0.743 32.740 31.823 0.290 0.000 1.052 261 V HN 0.690 nan 8.190 nan 0.000 0.449 262 P HA 0.137 nan 4.420 nan 0.000 0.269 262 P C 0.369 177.796 177.300 0.210 0.000 1.215 262 P CA -0.050 63.251 63.100 0.335 0.000 0.780 262 P CB 0.842 32.790 31.700 0.413 0.000 0.898 263 D N 1.025 121.536 120.400 0.185 0.000 2.263 263 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 263 D C 1.123 177.455 176.300 0.054 0.000 0.971 263 D CA 1.325 55.374 54.000 0.082 0.000 0.867 263 D CB -0.228 40.604 40.800 0.054 0.000 0.929 263 D HN 0.455 nan 8.370 nan 0.000 0.492 264 E N 0.134 120.382 120.200 0.080 0.000 2.511 264 E HA -0.012 4.338 4.350 -0.000 0.000 0.196 264 E C 0.726 177.336 176.600 0.016 0.000 1.066 264 E CA -0.134 56.288 56.400 0.036 0.000 0.871 264 E CB -0.031 29.691 29.700 0.036 0.000 0.863 264 E HN 0.254 nan 8.360 nan 0.000 0.520 265 V N -0.372 119.576 119.914 0.057 0.000 3.237 265 V HA -0.092 4.028 4.120 -0.000 0.000 0.305 265 V C 1.450 177.550 176.094 0.011 0.000 1.096 265 V CA -0.346 62.001 62.300 0.079 0.000 1.130 265 V CB 0.204 32.175 31.823 0.246 0.000 1.048 265 V HN 0.353 nan 8.190 nan 0.000 0.484 266 Y N -0.347 119.958 120.300 0.009 0.000 2.228 266 Y HA -0.045 4.505 4.550 -0.000 0.000 0.285 266 Y C 0.937 176.869 175.900 0.053 0.000 1.178 266 Y CA 1.517 59.626 58.100 0.015 0.000 1.202 266 Y CB -0.336 38.140 38.460 0.027 0.000 0.974 266 Y HN 0.779 nan 8.280 nan 0.000 0.527 267 D N -0.041 119.768 120.400 -0.985 0.000 2.312 267 D HA 0.061 4.701 4.640 -0.000 0.000 0.229 267 D C 0.416 176.425 176.300 -0.485 0.000 1.337 267 D CA -0.362 53.249 54.000 -0.647 0.000 0.964 267 D CB 0.836 41.272 40.800 -0.606 0.000 1.456 267 D HN 0.121 nan 8.370 nan 0.000 0.547 268 K N 2.188 122.463 120.400 -0.208 0.000 2.057 268 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 268 K C 1.513 178.099 176.600 -0.022 0.000 1.049 268 K CA 1.330 57.574 56.287 -0.072 0.000 0.931 268 K CB -0.044 32.439 32.500 -0.029 0.000 0.714 268 K HN 0.414 nan 8.250 nan 0.000 0.440 269 A N 1.428 124.222 122.820 -0.043 0.000 1.877 269 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 269 A C 2.130 179.741 177.584 0.045 0.000 1.186 269 A CA 1.910 53.954 52.037 0.011 0.000 0.620 269 A CB -0.561 18.436 19.000 -0.006 0.000 0.822 269 A HN 0.602 nan 8.150 nan 0.000 0.443 270 E N -0.718 119.476 120.200 -0.010 0.000 2.051 270 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 270 E C 1.934 178.568 176.600 0.057 0.000 0.991 270 E CA 1.382 57.798 56.400 0.028 0.000 0.799 270 E CB -0.192 29.527 29.700 0.031 0.000 0.748 270 E HN 0.424 nan 8.360 nan 0.000 0.449 271 L N 0.238 121.478 121.223 0.028 0.000 2.056 271 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 271 L C 2.190 179.093 176.870 0.055 0.000 1.078 271 L CA 1.739 56.622 54.840 0.072 0.000 0.749 271 L CB -0.825 41.297 42.059 0.105 0.000 0.901 271 L HN 0.247 nan 8.230 nan 0.000 0.433 272 Y N -0.056 120.225 120.300 -0.032 0.000 2.200 272 Y HA -0.156 4.394 4.550 -0.000 0.000 0.290 272 Y C 2.401 178.279 175.900 -0.037 0.000 1.137 272 Y CA 1.692 59.775 58.100 -0.030 0.000 1.163 272 Y CB -0.381 38.082 38.460 0.005 0.000 0.988 272 Y HN 0.258 nan 8.280 nan 0.000 0.518 273 A N 0.275 123.169 122.820 0.122 0.000 1.902 273 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 273 A C 2.400 179.954 177.584 -0.051 0.000 1.181 273 A CA 1.886 53.949 52.037 0.043 0.000 0.623 273 A CB -1.455 17.589 19.000 0.074 0.000 0.818 273 A HN 0.564 nan 8.150 nan 0.000 0.443 274 A N -0.605 122.188 122.820 -0.044 0.000 1.902 274 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 274 A C 2.239 179.725 177.584 -0.164 0.000 1.181 274 A CA 1.763 53.760 52.037 -0.068 0.000 0.623 274 A CB -0.984 18.001 19.000 -0.025 0.000 0.818 274 A HN 0.384 nan 8.150 nan 0.000 0.443 275 V N -0.688 119.069 119.914 -0.262 0.000 2.287 275 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 275 V C 2.698 178.412 176.094 -0.634 0.000 1.053 275 V CA 2.200 64.226 62.300 -0.457 0.000 1.027 275 V CB -1.084 30.409 31.823 -0.550 0.000 0.646 275 V HN 0.725 nan 8.190 nan 0.000 0.447 276 C N 0.507 119.455 119.300 -0.587 0.000 2.413 276 C HA -0.094 4.366 4.460 -0.000 0.000 0.276 276 C C 2.923 177.824 174.990 -0.148 0.000 1.248 276 C CA 0.822 59.629 59.018 -0.351 0.000 1.742 276 C CB -1.742 25.921 27.740 -0.127 0.000 2.017 276 C HN 0.708 nan 8.230 nan 0.000 0.481 277 G N 0.402 109.129 108.800 -0.121 0.000 2.446 277 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.217 277 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.217 277 G C 1.895 176.759 174.900 -0.060 0.000 1.168 277 G CA 1.174 46.238 45.100 -0.060 0.000 0.771 277 G HN 0.627 nan 8.290 nan 0.000 0.551 278 A N 0.879 123.640 122.820 -0.098 0.000 1.902 278 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 278 A C 2.738 180.309 177.584 -0.021 0.000 1.181 278 A CA 2.158 54.153 52.037 -0.070 0.000 0.623 278 A CB -1.174 17.769 19.000 -0.095 0.000 0.818 278 A HN 0.588 nan 8.150 nan 0.000 0.443 279 G N -0.514 108.280 108.800 -0.011 0.000 2.476 279 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 279 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 279 G C 1.759 176.776 174.900 0.195 0.000 1.164 279 G CA 1.235 46.487 45.100 0.253 0.000 0.768 279 G HN 0.584 nan 8.290 nan 0.000 0.560 280 R N 0.488 121.044 120.500 0.093 0.000 2.073 280 R HA 0.046 4.386 4.340 -0.000 0.000 0.234 280 R C 2.888 179.172 176.300 -0.027 0.000 1.134 280 R CA 1.535 57.661 56.100 0.043 0.000 0.952 280 R CB -0.419 29.901 30.300 0.032 0.000 0.850 280 R HN 0.288 nan 8.270 nan 0.000 0.433 281 A N 0.729 123.524 122.820 -0.041 0.000 1.972 281 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 281 A C 2.024 179.535 177.584 -0.122 0.000 1.169 281 A CA 1.028 53.028 52.037 -0.063 0.000 0.635 281 A CB -0.395 18.579 19.000 -0.043 0.000 0.810 281 A HN 0.363 nan 8.150 nan 0.000 0.446 282 L N -0.997 120.103 121.223 -0.205 0.000 2.610 282 L HA 0.126 4.466 4.340 -0.000 0.000 0.232 282 L C 1.608 178.115 176.870 -0.605 0.000 1.149 282 L CA 0.544 55.134 54.840 -0.417 0.000 0.872 282 L CB -0.304 41.428 42.059 -0.544 0.000 0.992 282 L HN 0.599 nan 8.230 nan 0.000 0.447 283 G N -1.490 107.091 108.800 -0.364 0.000 2.132 283 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.234 283 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.234 283 G C -0.145 174.665 174.900 -0.151 0.000 0.989 283 G CA -0.440 44.525 45.100 -0.225 0.000 0.676 283 G HN 0.206 nan 8.290 nan 0.000 0.522 284 Y N -1.083 119.246 120.300 0.049 0.000 2.301 284 Y HA 0.581 5.131 4.550 -0.000 0.000 0.325 284 Y C 1.333 177.272 175.900 0.065 0.000 1.203 284 Y CA -0.381 57.759 58.100 0.066 0.000 1.255 284 Y CB 1.539 40.053 38.460 0.091 0.000 1.232 284 Y HN -0.052 nan 8.280 nan 0.000 0.501 285 V N -0.013 120.040 119.914 0.231 0.000 3.058 285 V HA 0.125 4.245 4.120 -0.000 0.000 0.233 285 V C 0.044 176.205 176.094 0.110 0.000 1.255 285 V CA 0.634 63.014 62.300 0.134 0.000 1.267 285 V CB 0.576 32.483 31.823 0.141 0.000 1.049 285 V HN 0.976 nan 8.190 nan 0.000 0.486 286 C N -0.732 118.642 119.300 0.123 0.000 3.303 286 C HA 0.865 5.325 4.460 -0.000 0.000 0.340 286 C C -0.021 174.990 174.990 0.035 0.000 1.274 286 C CA -0.955 58.090 59.018 0.045 0.000 1.234 286 C CB 0.764 28.547 27.740 0.072 0.000 1.532 286 C HN 0.581 nan 8.230 nan 0.000 0.483 287 A N 1.275 124.080 122.820 -0.026 0.000 2.386 287 A HA 0.698 5.018 4.320 -0.000 0.000 0.248 287 A C -2.470 175.139 177.584 0.041 0.000 1.082 287 A CA -0.794 51.242 52.037 -0.002 0.000 0.789 287 A CB -0.734 18.255 19.000 -0.019 0.000 1.025 287 A HN 0.784 nan 8.150 nan 0.000 0.490 288 P HA -0.015 nan 4.420 nan 0.000 0.256 288 P C 0.957 178.262 177.300 0.008 0.000 1.173 288 P CA 0.651 63.810 63.100 0.098 0.000 0.768 288 P CB 0.685 32.557 31.700 0.288 0.000 0.758 289 S N 4.023 119.685 115.700 -0.065 0.000 2.368 289 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 289 S C 1.655 176.110 174.600 -0.241 0.000 1.044 289 S CA 1.595 59.714 58.200 -0.135 0.000 1.062 289 S CB -0.805 62.308 63.200 -0.146 0.000 0.931 289 S HN 0.399 nan 8.310 nan 0.000 0.440 290 L N 0.618 121.627 121.223 -0.356 0.000 2.043 290 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 290 L C 1.939 178.545 176.870 -0.441 0.000 1.075 290 L CA 2.080 56.614 54.840 -0.511 0.000 0.752 290 L CB -1.039 40.602 42.059 -0.697 0.000 0.891 290 L HN 0.400 nan 8.230 nan 0.000 0.432 291 F N -0.585 119.296 119.950 -0.115 0.000 2.259 291 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 291 F C 2.571 178.284 175.800 -0.144 0.000 1.088 291 F CA 1.021 58.949 58.000 -0.120 0.000 1.358 291 F CB -0.974 37.970 39.000 -0.093 0.000 1.040 291 F HN 0.181 nan 8.300 nan 0.000 0.505 292 Q N 0.657 120.464 119.800 0.011 0.000 2.050 292 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 292 Q C 0.976 176.929 176.000 -0.078 0.000 0.980 292 Q CA 1.131 56.913 55.803 -0.036 0.000 0.840 292 Q CB -0.219 28.493 28.738 -0.043 0.000 0.898 292 Q HN 0.371 nan 8.270 nan 0.000 0.424 296 V N 1.160 121.030 119.914 -0.074 0.000 2.392 296 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 296 V C 1.929 178.005 176.094 -0.031 0.000 1.059 296 V CA 2.058 64.337 62.300 -0.036 0.000 1.051 296 V CB -0.623 31.191 31.823 -0.014 0.000 0.658 296 V HN 0.316 nan 8.190 nan 0.000 0.455 297 K N -1.329 119.049 120.400 -0.038 0.000 2.374 297 K HA 0.149 4.469 4.320 -0.000 0.000 0.196 297 K C 0.989 177.566 176.600 -0.039 0.000 1.023 297 K CA 0.228 56.499 56.287 -0.026 0.000 1.103 297 K CB 0.211 32.702 32.500 -0.015 0.000 0.848 297 K HN 0.426 nan 8.250 nan 0.000 0.528 298 C N 1.951 121.209 119.300 -0.070 0.000 2.881 298 C HA 0.213 4.673 4.460 -0.000 0.000 0.290 298 C C 0.210 175.130 174.990 -0.116 0.000 1.362 298 C CA -0.678 58.293 59.018 -0.078 0.000 1.757 298 C CB -0.634 27.049 27.740 -0.095 0.000 2.265 298 C HN 0.316 nan 8.230 nan 0.000 0.600 299 Q N 0.810 120.516 119.800 -0.157 0.000 2.271 299 Q HA 0.336 4.676 4.340 -0.000 0.000 0.273 299 Q C 1.291 176.999 176.000 -0.487 0.000 1.051 299 Q CA 1.206 56.779 55.803 -0.383 0.000 0.901 299 Q CB 0.439 29.020 28.738 -0.261 0.000 1.174 299 Q HN 0.747 nan 8.270 nan 0.000 0.385 300 G N 1.824 110.113 108.800 -0.852 0.000 2.179 300 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 300 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 300 G C 0.336 175.214 174.900 -0.037 0.000 0.977 300 G CA 0.135 45.045 45.100 -0.317 0.000 0.641 300 G HN 0.882 nan 8.290 nan 0.000 0.533 301 A N 0.228 123.019 122.820 -0.047 0.000 2.354 301 A HA 0.840 5.160 4.320 -0.000 0.000 0.269 301 A C 0.657 178.279 177.584 0.062 0.000 1.109 301 A CA 1.175 53.224 52.037 0.020 0.000 0.800 301 A CB 0.652 19.657 19.000 0.008 0.000 1.045 301 A HN 1.870 nan 8.150 nan 0.000 0.489 302 T N -0.589 114.009 114.554 0.073 0.000 2.864 302 T HA 0.717 5.067 4.350 -0.000 0.000 0.299 302 T C 0.345 175.090 174.700 0.075 0.000 1.166 302 T CA -0.099 62.057 62.100 0.093 0.000 1.007 302 T CB 1.204 70.138 68.868 0.111 0.000 1.219 302 T HN 1.284 nan 8.240 nan 0.000 0.506 303 G N -0.285 108.562 108.800 0.079 0.000 2.553 303 G HA2 0.378 4.338 3.960 -0.000 0.000 0.278 303 G HA3 0.378 4.338 3.960 -0.000 0.000 0.278 303 G C -0.452 174.473 174.900 0.041 0.000 1.349 303 G CA -0.525 44.604 45.100 0.048 0.000 1.037 303 G HN 0.832 nan 8.290 nan 0.000 0.508 304 D N 0.279 120.678 120.400 -0.002 0.000 2.441 304 D HA 0.035 4.675 4.640 -0.000 0.000 0.243 304 D C 1.658 177.947 176.300 -0.018 0.000 1.257 304 D CA -0.478 53.517 54.000 -0.007 0.000 1.027 304 D CB -0.073 40.707 40.800 -0.033 0.000 1.084 304 D HN 0.045 nan 8.370 nan 0.000 0.514 305 I N 2.589 123.212 120.570 0.088 0.000 2.614 305 I HA -0.181 3.989 4.170 -0.000 0.000 0.258 305 I C 2.093 178.367 176.117 0.262 0.000 1.189 305 I CA 0.526 61.961 61.300 0.224 0.000 1.462 305 I CB -1.008 37.142 38.000 0.251 0.000 1.092 305 I HN 0.550 nan 8.210 nan 0.000 0.442 306 N N 1.604 120.398 118.700 0.157 0.000 2.272 306 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 306 N C 1.850 177.415 175.510 0.091 0.000 1.014 306 N CA 1.366 54.497 53.050 0.135 0.000 0.870 306 N CB 0.361 38.895 38.487 0.080 0.000 0.975 306 N HN 0.346 nan 8.380 nan 0.000 0.433 307 A N 0.316 123.146 122.820 0.016 0.000 1.902 307 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 307 A C 1.726 179.342 177.584 0.053 0.000 1.181 307 A CA 1.072 53.086 52.037 -0.039 0.000 0.623 307 A CB -0.879 18.020 19.000 -0.170 0.000 0.818 307 A HN 0.390 nan 8.150 nan 0.000 0.443 308 Y N -0.019 120.402 120.300 0.200 0.000 2.200 308 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 308 Y C 2.358 178.374 175.900 0.193 0.000 1.137 308 Y CA 1.402 59.690 58.100 0.313 0.000 1.163 308 Y CB -0.493 38.261 38.460 0.490 0.000 0.988 308 Y HN 0.350 nan 8.280 nan 0.000 0.518 309 K N 0.686 121.205 120.400 0.199 0.000 2.026 309 K HA -0.216 4.103 4.320 -0.000 0.000 0.208 309 K C 1.799 178.275 176.600 -0.207 0.000 1.048 309 K CA 1.867 57.979 56.287 -0.292 0.000 0.929 309 K CB -0.126 32.302 32.500 -0.120 0.000 0.713 309 K HN 0.378 nan 8.250 nan 0.000 0.439 310 E N 0.135 120.300 120.200 -0.058 0.000 2.110 310 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 310 E C 1.794 178.354 176.600 -0.068 0.000 0.988 310 E CA 1.057 57.423 56.400 -0.056 0.000 0.804 310 E CB -0.053 29.640 29.700 -0.011 0.000 0.745 310 E HN 0.350 nan 8.360 nan 0.000 0.458 311 N N 0.745 119.433 118.700 -0.019 0.000 2.142 311 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 311 N C 1.646 176.963 175.510 -0.321 0.000 1.023 311 N CA 0.721 53.759 53.050 -0.019 0.000 0.852 311 N CB -0.292 38.327 38.487 0.221 0.000 0.998 311 N HN 0.118 nan 8.380 nan 0.000 0.424 312 R N 1.042 121.146 120.500 -0.659 0.000 2.080 312 R HA -0.141 4.198 4.340 -0.000 0.000 0.236 312 R C 0.829 176.840 176.300 -0.482 0.000 1.137 312 R CA 1.787 57.270 56.100 -1.028 0.000 0.943 312 R CB -0.129 29.599 30.300 -0.954 0.000 0.846 312 R HN 0.120 nan 8.270 nan 0.000 0.431 313 D N 0.656 120.856 120.400 -0.332 0.000 2.097 313 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 313 D C 1.882 178.123 176.300 -0.099 0.000 0.989 313 D CA 0.903 54.796 54.000 -0.178 0.000 0.827 313 D CB -0.325 40.386 40.800 -0.148 0.000 0.966 313 D HN 0.172 nan 8.370 nan 0.000 0.456 314 L N 0.310 121.466 121.223 -0.112 0.000 2.017 314 L HA -0.108 4.231 4.340 -0.000 0.000 0.208 314 L C 2.146 178.959 176.870 -0.095 0.000 1.073 314 L CA 1.229 56.024 54.840 -0.074 0.000 0.745 314 L CB -0.571 41.463 42.059 -0.042 0.000 0.894 314 L HN 0.009 nan 8.230 nan 0.000 0.432 315 L N -1.729 119.412 121.223 -0.137 0.000 2.027 315 L HA -0.229 4.111 4.340 -0.000 0.000 0.206 315 L C 2.365 179.110 176.870 -0.209 0.000 1.074 315 L CA 1.856 56.585 54.840 -0.186 0.000 0.745 315 L CB -0.957 40.979 42.059 -0.206 0.000 0.898 315 L HN 0.428 nan 8.230 nan 0.000 0.433 316 Y N 0.451 120.583 120.300 -0.280 0.000 2.097 316 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 316 Y C 2.469 178.256 175.900 -0.188 0.000 1.152 316 Y CA 2.214 60.172 58.100 -0.237 0.000 1.136 316 Y CB -0.109 38.211 38.460 -0.232 0.000 0.975 316 Y HN 0.273 nan 8.280 nan 0.000 0.498 317 E N -0.201 119.954 120.200 -0.075 0.000 2.110 317 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 317 E C 2.434 178.920 176.600 -0.191 0.000 0.988 317 E CA 1.072 57.395 56.400 -0.128 0.000 0.804 317 E CB -0.948 28.740 29.700 -0.021 0.000 0.745 317 E HN 0.640 nan 8.360 nan 0.000 0.458 318 G N 1.408 110.103 108.800 -0.174 0.000 2.433 318 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 318 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 318 G C 1.767 176.537 174.900 -0.217 0.000 1.186 318 G CA 0.581 45.581 45.100 -0.167 0.000 0.779 318 G HN 0.163 nan 8.290 nan 0.000 0.543 319 L N 0.416 121.449 121.223 -0.318 0.000 2.056 319 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 319 L C 3.199 179.948 176.870 -0.203 0.000 1.078 319 L CA 1.511 56.172 54.840 -0.298 0.000 0.749 319 L CB -0.885 40.857 42.059 -0.527 0.000 0.901 319 L HN 0.176 nan 8.230 nan 0.000 0.433 320 T N -0.823 113.506 114.554 -0.374 0.000 2.708 320 T HA -0.234 4.116 4.350 -0.000 0.000 0.266 320 T C 2.001 176.542 174.700 -0.265 0.000 1.037 320 T CA 1.470 63.341 62.100 -0.382 0.000 1.146 320 T CB -0.223 68.267 68.868 -0.629 0.000 0.865 320 T HN 0.129 nan 8.240 nan 0.000 0.435 321 R N 1.232 121.593 120.500 -0.232 0.000 2.091 321 R HA 0.022 4.362 4.340 -0.000 0.000 0.238 321 R C 2.177 178.350 176.300 -0.213 0.000 1.136 321 R CA 1.444 57.438 56.100 -0.177 0.000 0.959 321 R CB -0.970 29.249 30.300 -0.135 0.000 0.856 321 R HN 0.467 nan 8.270 nan 0.000 0.437 322 I N -1.402 119.022 120.570 -0.244 0.000 2.286 322 I HA -0.061 4.109 4.170 -0.000 0.000 0.248 322 I C 1.373 176.995 176.117 -0.825 0.000 1.115 322 I CA 1.572 62.637 61.300 -0.391 0.000 1.392 322 I CB -0.103 37.764 38.000 -0.221 0.000 1.065 322 I HN 0.601 nan 8.210 nan 0.000 0.418 323 G N -1.213 107.195 108.800 -0.653 0.000 2.273 323 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.162 323 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.162 323 G C -0.075 174.606 174.900 -0.366 0.000 1.006 323 G CA -0.737 43.995 45.100 -0.612 0.000 0.704 323 G HN 0.139 nan 8.290 nan 0.000 0.487 324 Y N 0.816 120.956 120.300 -0.267 0.000 2.397 324 Y HA 0.488 5.038 4.550 -0.000 0.000 0.335 324 Y C 1.003 176.823 175.900 -0.133 0.000 1.213 324 Y CA 0.109 58.127 58.100 -0.138 0.000 1.391 324 Y CB 0.536 38.884 38.460 -0.188 0.000 1.293 324 Y HN 0.309 nan 8.280 nan 0.000 0.557 325 H N 2.389 121.458 119.070 -0.002 0.000 2.782 325 H HA 0.391 4.947 4.556 -0.000 0.000 0.285 325 H C -1.251 174.111 175.328 0.056 0.000 1.093 325 H CA -0.840 55.202 56.048 -0.010 0.000 1.410 325 H CB 0.017 29.744 29.762 -0.058 0.000 1.439 325 H HN 0.682 nan 8.280 nan 0.000 0.469 326 C N 6.266 125.359 119.300 -0.345 0.000 2.382 326 C HA 0.240 4.700 4.460 -0.000 0.000 0.327 326 C C -0.300 174.735 174.990 0.074 0.000 1.250 326 C CA -0.984 58.005 59.018 -0.048 0.000 1.707 326 C CB -0.591 27.123 27.740 -0.044 0.000 2.272 326 C HN 0.863 nan 8.230 nan 0.000 0.506 327 F N 3.627 123.711 119.950 0.223 0.000 2.444 327 F HA 0.316 4.843 4.527 -0.000 0.000 0.360 327 F C 0.597 176.494 175.800 0.162 0.000 1.106 327 F CA -0.319 57.830 58.000 0.249 0.000 1.170 327 F CB 0.327 39.492 39.000 0.277 0.000 1.113 327 F HN 0.573 nan 8.300 nan 0.000 0.521 328 K N 9.004 129.138 120.400 -0.442 0.000 2.338 328 K HA 0.246 4.566 4.320 -0.000 0.000 0.290 328 K C -2.440 173.702 176.600 -0.762 0.000 1.069 328 K CA -1.768 54.164 56.287 -0.592 0.000 0.941 328 K CB 0.291 32.343 32.500 -0.746 0.000 1.023 328 K HN 0.382 nan 8.250 nan 0.000 0.477 329 P HA 0.111 nan 4.420 nan 0.000 0.279 329 P C -0.754 176.500 177.300 -0.076 0.000 1.239 329 P CA -0.263 62.686 63.100 -0.252 0.000 0.789 329 P CB 1.154 32.882 31.700 0.047 0.000 0.933 330 D N 0.840 121.219 120.400 -0.035 0.000 2.354 330 D HA 0.164 4.804 4.640 -0.000 0.000 0.209 330 D C 1.141 177.466 176.300 0.043 0.000 1.015 330 D CA 0.830 54.864 54.000 0.057 0.000 0.867 330 D CB 0.564 41.368 40.800 0.007 0.000 0.933 330 D HN 0.591 nan 8.370 nan 0.000 0.520 331 G N -0.925 107.866 108.800 -0.015 0.000 2.663 331 G HA2 0.555 4.515 3.960 -0.000 0.000 0.299 331 G HA3 0.555 4.515 3.960 -0.000 0.000 0.299 331 G C -0.745 174.045 174.900 -0.183 0.000 1.372 331 G CA 0.106 45.068 45.100 -0.231 0.000 0.781 331 G HN 0.266 nan 8.290 nan 0.000 0.491 332 A N -1.472 121.123 122.820 -0.375 0.000 6.366 332 A HA 0.244 4.564 4.320 -0.000 0.000 0.248 332 A C 0.127 177.361 177.584 -0.583 0.000 2.181 332 A CA 1.563 53.181 52.037 -0.698 0.000 0.702 332 A CB -1.451 16.979 19.000 -0.950 0.000 1.003 332 A HN 2.377 nan 8.150 nan 0.000 0.367 333 F N -3.233 116.187 119.950 -0.884 0.000 2.749 333 F HA 0.745 5.272 4.527 -0.000 0.000 0.380 333 F C -0.457 174.276 175.800 -1.777 0.000 1.365 333 F CA -1.020 56.064 58.000 -1.526 0.000 1.186 333 F CB -0.777 37.365 39.000 -1.430 0.000 1.080 333 F HN 0.547 nan 8.300 nan 0.000 0.513 337 V N 4.773 124.831 119.914 0.240 0.000 2.656 337 V HA 0.457 4.577 4.120 -0.000 0.000 0.307 337 V C -0.251 175.775 176.094 -0.115 0.000 1.051 337 V CA -1.273 61.104 62.300 0.128 0.000 0.893 337 V CB 2.127 33.918 31.823 -0.053 0.000 0.999 337 V HN 0.620 nan 8.190 nan 0.000 0.426 338 K N 2.728 122.825 120.400 -0.504 0.000 2.350 338 K HA 0.605 4.925 4.320 -0.000 0.000 0.279 338 K C 0.317 176.517 176.600 -0.668 0.000 1.027 338 K CA -0.088 55.560 56.287 -1.064 0.000 0.969 338 K CB 0.956 32.764 32.500 -1.152 0.000 0.954 338 K HN 0.938 nan 8.250 nan 0.000 0.474 339 A N 4.207 126.587 122.820 -0.733 0.000 2.425 339 A HA 0.127 4.447 4.320 -0.000 0.000 0.242 339 A C 0.929 177.901 177.584 -1.020 0.000 1.077 339 A CA -0.203 51.218 52.037 -1.027 0.000 0.781 339 A CB 0.103 18.744 19.000 -0.598 0.000 1.020 339 A HN 0.930 nan 8.150 nan 0.000 0.494 340 L N -0.001 120.324 121.223 -1.496 0.000 2.552 340 L HA 0.050 4.390 4.340 -0.000 0.000 0.227 340 L C 0.966 177.387 176.870 -0.748 0.000 1.146 340 L CA 0.783 54.980 54.840 -1.070 0.000 0.858 340 L CB -0.695 40.550 42.059 -1.358 0.000 0.969 340 L HN 0.927 nan 8.230 nan 0.000 0.451 341 E N -2.331 117.554 120.200 -0.525 0.000 2.445 341 E HA 0.202 4.552 4.350 -0.000 0.000 0.273 341 E C -0.550 175.959 176.600 -0.150 0.000 0.961 341 E CA -0.814 55.483 56.400 -0.172 0.000 0.807 341 E CB 0.869 30.621 29.700 0.086 0.000 1.362 341 E HN -0.220 nan 8.360 nan 0.000 0.453 342 D N 0.211 120.571 120.400 -0.067 0.000 2.144 342 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 342 D C -0.058 176.239 176.300 -0.004 0.000 0.984 342 D CA 1.307 55.280 54.000 -0.046 0.000 0.834 342 D CB -0.131 40.661 40.800 -0.014 0.000 0.955 342 D HN 0.395 nan 8.370 nan 0.000 0.465 343 D N 0.070 120.491 120.400 0.034 0.000 2.374 343 D HA 0.076 4.716 4.640 -0.000 0.000 0.240 343 D C 0.762 177.129 176.300 0.112 0.000 1.229 343 D CA -0.029 54.013 54.000 0.070 0.000 0.895 343 D CB 0.701 41.547 40.800 0.077 0.000 1.046 343 D HN -0.160 nan 8.370 nan 0.000 0.498 344 S N 3.613 119.379 115.700 0.109 0.000 2.382 344 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 344 S C 1.650 176.370 174.600 0.199 0.000 1.027 344 S CA 0.498 58.802 58.200 0.174 0.000 0.991 344 S CB -0.083 63.206 63.200 0.150 0.000 0.823 344 S HN 0.534 nan 8.310 nan 0.000 0.469 345 N N 2.284 121.060 118.700 0.127 0.000 2.120 345 N HA -0.020 4.720 4.740 -0.000 0.000 0.188 345 N C 1.960 177.521 175.510 0.085 0.000 1.024 345 N CA 1.439 54.540 53.050 0.086 0.000 0.852 345 N CB -0.662 37.856 38.487 0.052 0.000 1.003 345 N HN 0.499 nan 8.380 nan 0.000 0.424 346 A N 0.786 123.673 122.820 0.113 0.000 1.902 346 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 346 A C 2.087 179.786 177.584 0.192 0.000 1.181 346 A CA 0.910 53.022 52.037 0.125 0.000 0.623 346 A CB -0.881 18.201 19.000 0.135 0.000 0.818 346 A HN 0.291 nan 8.150 nan 0.000 0.443 347 F N 0.690 120.702 119.950 0.104 0.000 2.102 347 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 347 F C 2.380 178.251 175.800 0.119 0.000 1.105 347 F CA 1.558 59.635 58.000 0.128 0.000 1.239 347 F CB -0.821 38.181 39.000 0.003 0.000 0.991 347 F HN 0.293 nan 8.300 nan 0.000 0.474 348 C N 0.950 120.175 119.300 -0.125 0.000 2.422 348 C HA -0.132 4.327 4.460 -0.000 0.000 0.279 348 C C 2.700 177.600 174.990 -0.149 0.000 1.305 348 C CA 0.925 59.827 59.018 -0.194 0.000 1.757 348 C CB -1.076 26.655 27.740 -0.015 0.000 1.962 348 C HN 0.488 nan 8.230 nan 0.000 0.499 349 E N 1.169 121.322 120.200 -0.079 0.000 2.077 349 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 349 E C 2.196 178.759 176.600 -0.062 0.000 0.989 349 E CA 0.979 57.340 56.400 -0.066 0.000 0.800 349 E CB -0.330 29.351 29.700 -0.032 0.000 0.746 349 E HN 0.590 nan 8.360 nan 0.000 0.452 350 K N 0.598 120.969 120.400 -0.049 0.000 2.097 350 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 350 K C 2.073 178.630 176.600 -0.072 0.000 1.049 350 K CA 0.980 57.254 56.287 -0.022 0.000 0.933 350 K CB -0.333 32.226 32.500 0.098 0.000 0.717 350 K HN 0.066 nan 8.250 nan 0.000 0.442 351 A N 1.672 124.366 122.820 -0.210 0.000 1.898 351 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 351 A C 2.180 179.715 177.584 -0.081 0.000 1.181 351 A CA 1.611 53.529 52.037 -0.199 0.000 0.620 351 A CB -0.366 18.428 19.000 -0.344 0.000 0.819 351 A HN 0.264 nan 8.150 nan 0.000 0.442 352 K N -0.066 120.297 120.400 -0.061 0.000 2.211 352 K HA -0.188 4.132 4.320 -0.000 0.000 0.204 352 K C 1.764 178.395 176.600 0.051 0.000 1.047 352 K CA 1.546 57.840 56.287 0.012 0.000 0.935 352 K CB -0.154 32.308 32.500 -0.063 0.000 0.728 352 K HN 0.664 nan 8.250 nan 0.000 0.452 353 E N 0.243 120.451 120.200 0.014 0.000 2.118 353 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 353 E C 0.875 177.499 176.600 0.040 0.000 0.992 353 E CA 0.862 57.279 56.400 0.028 0.000 0.804 353 E CB 0.131 29.836 29.700 0.008 0.000 0.741 353 E HN 0.273 nan 8.360 nan 0.000 0.458 354 E N 0.778 120.996 120.200 0.030 0.000 2.394 354 E HA -0.003 4.346 4.350 -0.000 0.000 0.191 354 E C -0.536 176.108 176.600 0.073 0.000 1.044 354 E CA 0.049 56.472 56.400 0.039 0.000 0.939 354 E CB 0.126 29.834 29.700 0.013 0.000 1.089 354 E HN 0.143 nan 8.360 nan 0.000 0.456 355 D N 0.114 120.566 120.400 0.086 0.000 2.837 355 D HA -0.151 4.489 4.640 -0.000 0.000 0.230 355 D C -0.465 175.924 176.300 0.147 0.000 1.152 355 D CA 0.517 54.579 54.000 0.104 0.000 0.736 355 D CB -1.434 39.397 40.800 0.051 0.000 1.084 355 D HN 0.052 nan 8.370 nan 0.000 0.429 356 V N 1.406 121.379 119.914 0.099 0.000 2.328 356 V HA 0.288 4.408 4.120 -0.000 0.000 0.278 356 V C 0.735 176.908 176.094 0.132 0.000 1.021 356 V CA -0.613 61.740 62.300 0.090 0.000 0.838 356 V CB 1.617 33.301 31.823 -0.232 0.000 0.999 356 V HN 0.056 nan 8.190 nan 0.000 0.447 357 L N 7.534 128.902 121.223 0.242 0.000 2.264 357 L HA 0.642 4.982 4.340 -0.000 0.000 0.287 357 L C -0.184 176.883 176.870 0.329 0.000 1.039 357 L CA -0.167 54.816 54.840 0.239 0.000 0.829 357 L CB 0.422 42.614 42.059 0.222 0.000 1.211 357 L HN 0.609 nan 8.230 nan 0.000 0.427 358 I N 0.318 121.030 120.570 0.237 0.000 2.892 358 I HA 0.695 4.865 4.170 -0.000 0.000 0.306 358 I C -0.642 175.597 176.117 0.203 0.000 1.078 358 I CA -1.137 60.313 61.300 0.250 0.000 1.032 358 I CB 2.442 40.564 38.000 0.202 0.000 1.229 358 I HN 0.050 nan 8.210 nan 0.000 0.435 359 V N 3.592 123.649 119.914 0.238 0.000 2.347 359 V HA 0.525 4.645 4.120 -0.000 0.000 0.280 359 V C 0.832 177.081 176.094 0.259 0.000 1.021 359 V CA -0.627 61.824 62.300 0.251 0.000 0.847 359 V CB 1.104 33.133 31.823 0.344 0.000 0.990 359 V HN 0.928 nan 8.190 nan 0.000 0.444 360 A N 4.018 126.956 122.820 0.196 0.000 2.566 360 A HA 0.426 4.746 4.320 -0.000 0.000 0.245 360 A C 1.457 179.196 177.584 0.257 0.000 1.056 360 A CA 0.557 52.706 52.037 0.187 0.000 0.757 360 A CB 0.283 19.356 19.000 0.122 0.000 0.979 360 A HN 1.414 nan 8.150 nan 0.000 0.508 361 A N 2.309 125.293 122.820 0.272 0.000 2.235 361 A HA 0.079 4.399 4.320 -0.000 0.000 0.208 361 A C 1.255 179.037 177.584 0.329 0.000 1.172 361 A CA 1.267 53.563 52.037 0.432 0.000 0.786 361 A CB -0.500 18.665 19.000 0.275 0.000 0.804 361 A HN 0.845 nan 8.150 nan 0.000 0.479 362 D N 0.452 120.960 120.400 0.181 0.000 2.104 362 D HA -0.117 4.523 4.640 -0.000 0.000 0.194 362 D C 1.997 178.302 176.300 0.008 0.000 0.994 362 D CA 1.684 55.744 54.000 0.100 0.000 0.830 362 D CB -0.393 40.447 40.800 0.065 0.000 0.959 362 D HN 0.417 nan 8.370 nan 0.000 0.452 363 G N -0.572 108.161 108.800 -0.111 0.000 2.470 363 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 363 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 363 G C 0.855 175.431 174.900 -0.541 0.000 1.121 363 G CA 0.135 45.037 45.100 -0.330 0.000 0.766 363 G HN 0.254 nan 8.290 nan 0.000 0.553 364 F N 0.459 120.286 119.950 -0.206 0.000 2.732 364 F HA 0.341 4.868 4.527 -0.000 0.000 0.303 364 F C 1.853 177.452 175.800 -0.334 0.000 1.110 364 F CA 0.227 57.994 58.000 -0.388 0.000 1.355 364 F CB 0.381 39.289 39.000 -0.152 0.000 1.081 364 F HN 0.183 nan 8.300 nan 0.000 0.565 365 G N 0.419 109.219 108.800 -0.001 0.000 2.182 365 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 365 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 365 G C -0.265 174.761 174.900 0.210 0.000 1.042 365 G CA -0.010 45.190 45.100 0.167 0.000 0.775 365 G HN 0.452 nan 8.290 nan 0.000 0.501 366 C N 0.965 120.407 119.300 0.238 0.000 3.452 366 C HA 0.575 5.035 4.460 -0.000 0.000 0.251 366 C C -2.152 173.022 174.990 0.307 0.000 1.160 366 C CA -1.752 57.437 59.018 0.284 0.000 1.328 366 C CB 0.274 28.239 27.740 0.374 0.000 1.819 366 C HN 0.322 nan 8.230 nan 0.000 0.543 367 P HA 0.338 nan 4.420 nan 0.000 0.269 367 P C 0.896 178.361 177.300 0.275 0.000 1.215 367 P CA 1.904 65.131 63.100 0.210 0.000 0.780 367 P CB 0.527 32.311 31.700 0.141 0.000 0.898 368 G N -1.263 107.636 108.800 0.165 0.000 2.179 368 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 368 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 368 G C -0.602 174.208 174.900 -0.151 0.000 0.977 368 G CA -0.406 44.707 45.100 0.022 0.000 0.641 368 G HN 0.392 nan 8.290 nan 0.000 0.533 369 W N -1.109 120.128 121.300 -0.105 0.000 2.992 369 W HA 0.732 5.392 4.660 -0.000 0.000 0.342 369 W C 0.119 176.459 176.519 -0.298 0.000 1.176 369 W CA -0.465 56.696 57.345 -0.306 0.000 1.118 369 W CB 1.695 30.789 29.460 -0.610 0.000 1.457 369 W HN 0.631 nan 8.180 nan 0.000 0.573 370 V N -0.504 119.326 119.914 -0.140 0.000 3.007 370 V HA 0.698 4.818 4.120 -0.000 0.000 0.311 370 V C -0.987 175.026 176.094 -0.135 0.000 1.120 370 V CA -1.602 60.680 62.300 -0.030 0.000 0.980 370 V CB 1.914 33.836 31.823 0.165 0.000 1.033 370 V HN 0.634 nan 8.190 nan 0.000 0.429 371 R N 2.596 123.129 120.500 0.055 0.000 2.338 371 R HA 0.742 5.082 4.340 -0.000 0.000 0.317 371 R C -1.352 175.073 176.300 0.207 0.000 0.968 371 R CA -0.730 55.450 56.100 0.134 0.000 0.849 371 R CB 1.376 31.687 30.300 0.018 0.000 1.128 371 R HN 0.897 nan 8.270 nan 0.000 0.448 372 I N 3.311 124.015 120.570 0.224 0.000 2.420 372 I HA 0.183 4.353 4.170 -0.000 0.000 0.282 372 I C -0.278 176.045 176.117 0.344 0.000 1.019 372 I CA -0.613 60.822 61.300 0.225 0.000 1.130 372 I CB 2.026 40.019 38.000 -0.012 0.000 1.262 372 I HN 0.524 nan 8.210 nan 0.000 0.454 373 S N 4.892 120.847 115.700 0.424 0.000 2.528 373 S HA 0.133 4.603 4.470 -0.000 0.000 0.277 373 S C 0.192 174.996 174.600 0.339 0.000 1.297 373 S CA -0.300 58.081 58.200 0.303 0.000 1.052 373 S CB 0.279 63.650 63.200 0.284 0.000 0.917 373 S HN 0.630 nan 8.310 nan 0.000 0.492 374 Y N -1.041 119.337 120.300 0.129 0.000 2.636 374 Y HA 0.364 4.914 4.550 -0.000 0.000 0.260 374 Y C 0.650 176.586 175.900 0.060 0.000 1.177 374 Y CA -1.342 56.850 58.100 0.153 0.000 1.209 374 Y CB -1.190 37.351 38.460 0.135 0.000 1.166 374 Y HN 0.633 nan 8.280 nan 0.000 0.531 375 C N 1.599 120.769 119.300 -0.217 0.000 2.861 375 C HA 0.735 5.195 4.460 -0.000 0.000 0.542 375 C C 0.614 175.558 174.990 -0.077 0.000 1.074 375 C CA -0.861 57.981 59.018 -0.293 0.000 1.232 375 C CB -2.265 24.777 27.740 -1.164 0.000 1.433 375 C HN 0.439 nan 8.230 nan 0.000 0.606 376 V N -2.112 117.844 119.914 0.070 0.000 3.103 376 V HA 0.604 4.724 4.120 -0.000 0.000 0.311 376 V C -0.700 175.441 176.094 0.077 0.000 1.322 376 V CA -0.493 61.843 62.300 0.059 0.000 1.063 376 V CB 1.350 33.213 31.823 0.067 0.000 1.090 376 V HN 0.411 nan 8.190 nan 0.000 0.462 377 D N 0.232 120.664 120.400 0.053 0.000 2.425 377 D HA 0.160 4.800 4.640 -0.000 0.000 0.247 377 D C 1.029 177.391 176.300 0.104 0.000 1.147 377 D CA 0.260 54.296 54.000 0.060 0.000 0.879 377 D CB 1.607 42.430 40.800 0.039 0.000 1.179 377 D HN 0.720 nan 8.370 nan 0.000 0.456 378 R N 2.693 123.251 120.500 0.096 0.000 2.091 378 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 378 R C 0.598 176.976 176.300 0.131 0.000 1.136 378 R CA 0.958 57.122 56.100 0.107 0.000 0.959 378 R CB 0.198 30.541 30.300 0.071 0.000 0.856 378 R HN 0.519 nan 8.270 nan 0.000 0.437 382 K N 1.066 121.554 120.400 0.146 0.000 2.026 382 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 382 K C 1.673 178.255 176.600 -0.029 0.000 1.048 382 K CA 1.898 58.196 56.287 0.017 0.000 0.929 382 K CB -0.209 32.250 32.500 -0.069 0.000 0.713 382 K HN 0.410 nan 8.250 nan 0.000 0.439 383 H N 0.654 119.795 119.070 0.118 0.000 2.521 383 H HA -0.022 4.534 4.556 -0.000 0.000 0.286 383 H C 1.247 176.483 175.328 -0.153 0.000 1.034 383 H CA 0.801 56.916 56.048 0.113 0.000 1.278 383 H CB 0.058 29.990 29.762 0.283 0.000 1.386 383 H HN 0.165 nan 8.280 nan 0.000 0.567 387 A N -0.384 122.399 122.820 -0.062 0.000 1.898 387 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 387 A C 1.896 179.462 177.584 -0.029 0.000 1.181 387 A CA 1.545 53.526 52.037 -0.093 0.000 0.620 387 A CB -1.073 17.776 19.000 -0.253 0.000 0.819 387 A HN 0.131 nan 8.150 nan 0.000 0.442 388 F N -0.046 119.930 119.950 0.044 0.000 2.134 388 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 388 F C 2.356 178.339 175.800 0.305 0.000 1.097 388 F CA 1.739 59.832 58.000 0.156 0.000 1.264 388 F CB -0.378 38.650 39.000 0.047 0.000 1.001 388 F HN 0.392 nan 8.300 nan 0.000 0.479 389 E N 0.341 120.759 120.200 0.364 0.000 2.106 389 E HA -0.241 4.108 4.350 -0.000 0.000 0.192 389 E C 2.278 179.032 176.600 0.256 0.000 0.984 389 E CA 1.151 57.710 56.400 0.265 0.000 0.806 389 E CB -0.069 29.716 29.700 0.142 0.000 0.750 389 E HN 0.299 nan 8.360 nan 0.000 0.458 390 K N 0.410 120.924 120.400 0.190 0.000 2.057 390 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 390 K C 2.056 178.768 176.600 0.186 0.000 1.049 390 K CA 1.445 57.820 56.287 0.146 0.000 0.931 390 K CB -0.109 32.446 32.500 0.090 0.000 0.714 390 K HN 0.148 nan 8.250 nan 0.000 0.440 391 I N 0.150 120.867 120.570 0.246 0.000 2.163 391 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 391 I C 2.243 178.631 176.117 0.451 0.000 1.085 391 I CA 1.324 62.820 61.300 0.326 0.000 1.347 391 I CB -0.378 37.836 38.000 0.358 0.000 1.044 391 I HN 0.237 nan 8.210 nan 0.000 0.408 392 Y N 1.985 122.462 120.300 0.295 0.000 2.128 392 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 392 Y C 2.424 178.396 175.900 0.120 0.000 1.154 392 Y CA 1.726 59.883 58.100 0.094 0.000 1.149 392 Y CB -0.177 38.188 38.460 -0.158 0.000 0.976 392 Y HN -0.009 nan 8.280 nan 0.000 0.505 393 K N 0.064 120.579 120.400 0.191 0.000 2.280 393 K HA -0.165 4.155 4.320 -0.000 0.000 0.202 393 K C 1.883 178.484 176.600 0.001 0.000 1.047 393 K CA 1.367 57.699 56.287 0.075 0.000 0.942 393 K CB -0.087 32.477 32.500 0.106 0.000 0.739 393 K HN 0.368 nan 8.250 nan 0.000 0.457 394 K N -0.336 120.076 120.400 0.021 0.000 2.148 394 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 394 K C 1.525 177.963 176.600 -0.271 0.000 1.050 394 K CA 1.389 57.604 56.287 -0.121 0.000 0.942 394 K CB -0.022 32.377 32.500 -0.167 0.000 0.724 394 K HN 0.215 nan 8.250 nan 0.000 0.446 395 Y N 0.398 120.624 120.300 -0.124 0.000 2.476 395 Y HA 0.095 4.645 4.550 -0.000 0.000 0.283 395 Y C 0.543 176.294 175.900 -0.248 0.000 1.109 395 Y CA 0.099 58.094 58.100 -0.176 0.000 1.246 395 Y CB 0.409 38.744 38.460 -0.208 0.000 1.068 395 Y HN -0.047 nan 8.280 nan 0.000 0.552 396 N N 1.935 120.519 118.700 -0.193 0.000 2.955 396 N HA 0.174 4.914 4.740 -0.000 0.000 0.242 396 N C -0.704 174.743 175.510 -0.104 0.000 1.123 396 N CA -0.038 52.884 53.050 -0.213 0.000 0.949 396 N CB 0.763 39.000 38.487 -0.416 0.000 1.214 396 N HN 0.271 nan 8.380 nan 0.000 0.504 397 K N 0.000 120.354 120.400 -0.077 0.000 2.780 397 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 397 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 397 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543