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 2z0e_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATLTYDTLRF AEFEDFPETS EPVWILGRKY SIFTEKDEIL SDVASRLWFT DATA SEQUENCE YRKNFPAIGG TGPTSDTGWG CMLRCGQMIF AQALVCRHLG RDWRWTQRKR DATA SEQUENCE QPDSYFSVLN AFIDRKDSYY SIHQIAQMGV GEGKSIGQWY GPNTVAQVLK DATA SEQUENCE KLAVFDTWSS LAVHIAMDNT VVMEEIRRLC RTSXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXPWRPLV LLIPLRLGLT DINEAYVETL KHCFMMPQSL DATA SEQUENCE GVIGGKPNSA HYFIGYVGEE LIYLDPATTQ PAVEPXXXXX IPDESFHCQH DATA SEQUENCE PPCRMSIAEL DPSIAVGFFC KTEDDFNDWC QQVKKLSLLG GALPMFELVE DATA SEQUENCE Q 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.675 177.584 0.152 0.000 1.274 4 A CA 0.000 52.087 52.037 0.084 0.000 0.836 4 A CB 0.000 19.023 19.000 0.039 0.000 0.831 5 T N 1.654 116.252 114.554 0.073 0.000 2.962 5 T HA 0.123 4.444 4.350 -0.048 0.000 0.270 5 T C 2.081 176.865 174.700 0.141 0.000 1.088 5 T CA 1.978 64.120 62.100 0.069 0.000 1.127 5 T CB -0.738 68.114 68.868 -0.027 0.000 0.883 5 T HN 1.221 nan 8.240 nan 0.000 0.493 6 L N 1.862 123.140 121.223 0.092 0.000 2.265 6 L HA 0.034 4.346 4.340 -0.048 0.000 0.215 6 L C 2.660 179.567 176.870 0.063 0.000 1.117 6 L CA 2.082 56.958 54.840 0.060 0.000 0.782 6 L CB -2.142 39.934 42.059 0.029 0.000 0.914 6 L HN 0.668 nan 8.230 nan 0.000 0.441 7 T N -5.079 109.532 114.554 0.095 0.000 3.144 7 T HA 0.277 4.598 4.350 -0.048 0.000 0.249 7 T C 0.286 174.902 174.700 -0.141 0.000 1.089 7 T CA -0.201 61.878 62.100 -0.035 0.000 0.989 7 T CB -0.638 68.165 68.868 -0.107 0.000 0.992 7 T HN 0.533 nan 8.240 nan 0.000 0.540 8 Y N 0.663 120.948 120.300 -0.025 0.000 2.549 8 Y HA 0.595 5.103 4.550 -0.070 0.000 0.339 8 Y C -0.186 175.695 175.900 -0.032 0.000 1.053 8 Y CA -1.987 56.097 58.100 -0.026 0.000 1.105 8 Y CB 1.318 39.760 38.460 -0.029 0.000 1.258 8 Y HN -0.012 nan 8.280 nan 0.000 0.478 9 D N 0.583 121.065 120.400 0.136 0.000 2.427 9 D HA 0.102 4.714 4.640 -0.048 0.000 0.226 9 D C 0.655 176.987 176.300 0.054 0.000 1.076 9 D CA -0.187 53.848 54.000 0.059 0.000 0.849 9 D CB 1.253 42.071 40.800 0.030 0.000 1.052 9 D HN 0.740 nan 8.370 nan 0.000 0.515 10 T N 1.272 115.831 114.554 0.009 0.000 3.163 10 T HA 0.002 4.323 4.350 -0.048 0.000 0.260 10 T C 1.581 176.248 174.700 -0.055 0.000 1.156 10 T CA -0.196 61.883 62.100 -0.035 0.000 1.072 10 T CB -0.514 68.305 68.868 -0.082 0.000 0.937 10 T HN 0.603 nan 8.240 nan 0.000 0.528 11 L N 0.144 121.345 121.223 -0.036 0.000 3.739 11 L HA -0.195 4.116 4.340 -0.048 0.000 0.442 11 L C 0.781 177.608 176.870 -0.072 0.000 1.241 11 L CA -0.160 54.663 54.840 -0.028 0.000 0.819 11 L CB -1.586 40.473 42.059 0.000 0.000 1.679 11 L HN 0.463 nan 8.230 nan 0.000 0.889 12 R N 0.794 121.190 120.500 -0.173 0.000 2.537 12 R HA 0.070 4.381 4.340 -0.048 0.000 0.281 12 R C 0.910 177.026 176.300 -0.306 0.000 0.988 12 R CA 0.729 56.574 56.100 -0.425 0.000 1.077 12 R CB 0.027 29.928 30.300 -0.666 0.000 0.932 12 R HN 0.290 nan 8.270 nan 0.000 0.409 13 F N 0.786 120.757 119.950 0.036 0.000 2.884 13 F HA -0.343 4.195 4.527 0.018 0.000 0.294 13 F C 1.551 177.448 175.800 0.161 0.000 0.723 13 F CA 0.250 58.314 58.000 0.107 0.000 1.294 13 F CB -1.865 37.138 39.000 0.003 0.000 1.551 13 F HN 0.731 nan 8.300 nan 0.000 0.363 14 A N 0.842 123.788 122.820 0.210 0.000 1.927 14 A HA -0.272 4.019 4.320 -0.048 0.000 0.220 14 A C 2.176 179.849 177.584 0.148 0.000 1.185 14 A CA 2.157 54.282 52.037 0.146 0.000 0.639 14 A CB -0.457 18.587 19.000 0.075 0.000 0.820 14 A HN 0.618 nan 8.150 nan 0.000 0.451 15 E N -0.675 119.611 120.200 0.142 0.000 2.160 15 E HA -0.198 4.123 4.350 -0.048 0.000 0.195 15 E C 1.296 177.838 176.600 -0.096 0.000 0.991 15 E CA 1.103 57.505 56.400 0.004 0.000 0.810 15 E CB -0.641 28.996 29.700 -0.104 0.000 0.742 15 E HN 0.680 nan 8.360 nan 0.000 0.466 16 F N 1.570 121.538 119.950 0.030 0.000 2.811 16 F HA 0.107 4.592 4.527 -0.070 0.000 0.301 16 F C 2.678 178.527 175.800 0.081 0.000 1.151 16 F CA 0.862 58.873 58.000 0.018 0.000 1.412 16 F CB -0.547 38.433 39.000 -0.033 0.000 1.113 16 F HN 0.121 nan 8.300 nan 0.000 0.579 17 E N 0.657 120.975 120.200 0.196 0.000 2.510 17 E HA -0.021 4.300 4.350 -0.048 0.000 0.202 17 E C 0.864 177.529 176.600 0.109 0.000 1.072 17 E CA 1.164 57.649 56.400 0.142 0.000 0.883 17 E CB -1.441 28.320 29.700 0.102 0.000 0.818 17 E HN 0.586 nan 8.360 nan 0.000 0.548 18 D N -0.878 119.584 120.400 0.104 0.000 2.892 18 D HA 0.559 5.170 4.640 -0.048 0.000 0.291 18 D C -0.663 175.757 176.300 0.199 0.000 1.341 18 D CA -0.494 53.555 54.000 0.082 0.000 0.844 18 D CB -0.338 40.468 40.800 0.011 0.000 1.093 18 D HN 0.241 nan 8.370 nan 0.000 0.480 19 F N 0.709 120.656 119.950 -0.006 0.000 2.628 19 F HA 0.531 5.032 4.527 -0.044 0.000 0.309 19 F C -2.390 173.432 175.800 0.037 0.000 1.108 19 F CA -2.082 55.922 58.000 0.007 0.000 0.971 19 F CB 2.918 41.957 39.000 0.066 0.000 1.279 19 F HN -0.077 nan 8.300 nan 0.000 0.441 20 P HA 0.318 nan 4.420 nan 0.000 0.287 20 P C -1.088 176.209 177.300 -0.005 0.000 1.281 20 P CA -0.122 62.924 63.100 -0.089 0.000 0.781 20 P CB 1.163 32.754 31.700 -0.182 0.000 0.903 21 E N 1.884 122.128 120.200 0.073 0.000 1.865 21 E HA 0.515 4.837 4.350 -0.048 0.000 0.269 21 E C 0.468 177.145 176.600 0.129 0.000 1.177 21 E CA -0.156 56.328 56.400 0.140 0.000 0.932 21 E CB -0.749 29.079 29.700 0.213 0.000 1.066 21 E HN 0.800 nan 8.360 nan 0.000 0.405 22 T N -0.561 113.966 114.554 -0.045 0.000 2.930 22 T HA 0.541 4.863 4.350 -0.048 0.000 0.290 22 T C 1.365 175.865 174.700 -0.333 0.000 1.052 22 T CA 0.018 62.077 62.100 -0.068 0.000 1.017 22 T CB 1.097 69.923 68.868 -0.069 0.000 1.137 22 T HN 0.637 nan 8.240 nan 0.000 0.511 23 S N 0.475 116.079 115.700 -0.161 0.000 2.522 23 S HA 0.044 4.485 4.470 -0.048 0.000 0.227 23 S C 0.378 174.858 174.600 -0.201 0.000 0.986 23 S CA 0.073 58.135 58.200 -0.231 0.000 0.929 23 S CB -0.122 63.110 63.200 0.053 0.000 0.769 23 S HN 0.681 nan 8.310 nan 0.000 0.529 24 E N 4.045 124.161 120.200 -0.141 0.000 2.417 24 E HA 0.164 4.485 4.350 -0.048 0.000 0.261 24 E C -2.209 174.311 176.600 -0.134 0.000 1.000 24 E CA -1.657 54.694 56.400 -0.081 0.000 0.919 24 E CB 0.111 29.788 29.700 -0.038 0.000 0.955 24 E HN 0.384 nan 8.360 nan 0.000 0.455 25 P HA 0.049 nan 4.420 nan 0.000 0.272 25 P C -0.295 176.873 177.300 -0.220 0.000 1.223 25 P CA -0.243 62.734 63.100 -0.204 0.000 0.784 25 P CB 0.778 32.339 31.700 -0.231 0.000 0.923 26 V N 3.123 122.896 119.914 -0.235 0.000 2.350 26 V HA 0.190 4.281 4.120 -0.048 0.000 0.276 26 V C -0.233 175.723 176.094 -0.229 0.000 1.028 26 V CA -0.282 61.931 62.300 -0.145 0.000 0.860 26 V CB 0.314 32.156 31.823 0.031 0.000 0.990 26 V HN 0.550 nan 8.190 nan 0.000 0.453 27 W N 5.538 126.652 121.300 -0.311 0.000 2.433 27 W HA 0.729 5.362 4.660 -0.045 0.000 0.315 27 W C -0.209 176.276 176.519 -0.056 0.000 1.087 27 W CA -0.369 56.851 57.345 -0.208 0.000 1.205 27 W CB 1.312 30.556 29.460 -0.361 0.000 1.288 27 W HN 0.354 nan 8.180 nan 0.000 0.504 28 I N 5.166 125.934 120.570 0.330 0.000 2.497 28 I HA 0.141 4.282 4.170 -0.048 0.000 0.284 28 I C -0.292 176.032 176.117 0.345 0.000 1.060 28 I CA -0.952 60.521 61.300 0.290 0.000 1.071 28 I CB 1.147 39.305 38.000 0.263 0.000 1.216 28 I HN 0.309 nan 8.210 nan 0.000 0.442 29 L N 6.922 128.371 121.223 0.375 0.000 3.965 29 L HA -0.300 4.012 4.340 -0.048 0.000 0.476 29 L C 1.225 178.317 176.870 0.371 0.000 1.201 29 L CA 0.917 55.978 54.840 0.369 0.000 0.710 29 L CB -1.680 40.551 42.059 0.285 0.000 1.509 29 L HN 1.160 nan 8.230 nan 0.000 0.815 30 G N -1.104 107.971 108.800 0.459 0.000 2.159 30 G HA2 -0.272 3.659 3.960 -0.048 0.000 0.256 30 G HA3 -0.272 3.659 3.960 -0.048 0.000 0.256 30 G C 0.273 175.437 174.900 0.440 0.000 0.977 30 G CA 0.223 45.599 45.100 0.461 0.000 0.652 30 G HN 0.366 nan 8.290 nan 0.000 0.531 31 R N 0.115 120.798 120.500 0.305 0.000 2.562 31 R HA 0.575 4.886 4.340 -0.048 0.000 0.298 31 R C -0.190 175.781 176.300 -0.548 0.000 0.961 31 R CA -0.813 55.213 56.100 -0.123 0.000 0.881 31 R CB 1.741 31.932 30.300 -0.180 0.000 1.159 31 R HN 0.346 nan 8.270 nan 0.000 0.450 32 K N 2.666 122.438 120.400 -1.048 0.000 2.182 32 K HA 0.421 4.712 4.320 -0.048 0.000 0.262 32 K C -1.168 174.806 176.600 -1.044 0.000 0.957 32 K CA -0.352 55.096 56.287 -1.398 0.000 0.842 32 K CB 0.892 32.377 32.500 -1.691 0.000 1.099 32 K HN 0.425 nan 8.250 nan 0.000 0.438 33 Y N 0.082 120.087 120.300 -0.491 0.000 2.605 33 Y HA 0.308 4.832 4.550 -0.042 0.000 0.343 33 Y C -0.089 175.635 175.900 -0.293 0.000 1.036 33 Y CA -0.959 56.957 58.100 -0.307 0.000 1.065 33 Y CB 2.356 40.683 38.460 -0.221 0.000 1.288 33 Y HN 0.479 nan 8.280 nan 0.000 0.481 34 S N 1.292 116.960 115.700 -0.053 0.000 2.433 34 S HA 0.392 4.833 4.470 -0.048 0.000 0.310 34 S C 0.796 175.292 174.600 -0.172 0.000 1.097 34 S CA -0.567 57.544 58.200 -0.148 0.000 1.103 34 S CB 0.105 63.245 63.200 -0.100 0.000 0.992 34 S HN 0.688 nan 8.310 nan 0.000 0.469 35 I N 4.750 125.152 120.570 -0.280 0.000 2.264 35 I HA -0.198 3.943 4.170 -0.048 0.000 0.248 35 I C 1.609 177.606 176.117 -0.200 0.000 1.111 35 I CA 1.627 62.779 61.300 -0.247 0.000 1.382 35 I CB -0.377 37.474 38.000 -0.247 0.000 1.060 35 I HN 0.688 nan 8.210 nan 0.000 0.418 36 F N 0.890 120.754 119.950 -0.144 0.000 2.084 36 F HA -0.197 4.298 4.527 -0.053 0.000 0.296 36 F C 2.624 178.301 175.800 -0.205 0.000 1.111 36 F CA 1.411 59.311 58.000 -0.167 0.000 1.224 36 F CB -0.463 38.475 39.000 -0.104 0.000 0.991 36 F HN 0.150 nan 8.300 nan 0.000 0.471 37 T N -3.273 111.305 114.554 0.039 0.000 3.085 37 T HA 0.220 4.541 4.350 -0.048 0.000 0.264 37 T C 0.317 174.972 174.700 -0.074 0.000 1.019 37 T CA -0.165 61.917 62.100 -0.029 0.000 0.910 37 T CB 0.009 68.882 68.868 0.009 0.000 1.059 37 T HN 0.225 nan 8.240 nan 0.000 0.542 38 E N 0.337 120.459 120.200 -0.130 0.000 3.428 38 E HA 0.269 4.590 4.350 -0.048 0.000 0.191 38 E C 0.829 177.272 176.600 -0.262 0.000 0.980 38 E CA -0.250 56.077 56.400 -0.123 0.000 1.305 38 E CB 0.675 30.379 29.700 0.007 0.000 1.105 38 E HN 0.303 nan 8.360 nan 0.000 0.455 39 K N 0.603 120.727 120.400 -0.461 0.000 2.097 39 K HA -0.133 4.159 4.320 -0.048 0.000 0.206 39 K C 1.118 177.502 176.600 -0.360 0.000 1.049 39 K CA 1.144 56.930 56.287 -0.836 0.000 0.933 39 K CB 0.145 31.678 32.500 -1.611 0.000 0.717 39 K HN 0.097 nan 8.250 nan 0.000 0.442 40 D N 1.015 121.341 120.400 -0.125 0.000 2.117 40 D HA -0.139 4.472 4.640 -0.048 0.000 0.197 40 D C 1.807 178.056 176.300 -0.084 0.000 0.987 40 D CA 1.269 55.265 54.000 -0.006 0.000 0.829 40 D CB -0.036 40.779 40.800 0.024 0.000 0.961 40 D HN 0.179 nan 8.370 nan 0.000 0.460 41 E N 0.431 120.549 120.200 -0.137 0.000 2.077 41 E HA -0.073 4.248 4.350 -0.048 0.000 0.193 41 E C 2.310 178.618 176.600 -0.487 0.000 0.989 41 E CA 0.379 56.659 56.400 -0.199 0.000 0.800 41 E CB -0.181 29.488 29.700 -0.052 0.000 0.746 41 E HN 0.332 nan 8.360 nan 0.000 0.452 42 I N 0.300 120.520 120.570 -0.583 0.000 2.142 42 I HA -0.301 3.840 4.170 -0.048 0.000 0.240 42 I C 2.781 178.693 176.117 -0.343 0.000 1.078 42 I CA 1.295 62.199 61.300 -0.661 0.000 1.343 42 I CB -0.807 36.966 38.000 -0.379 0.000 1.046 42 I HN 0.194 nan 8.210 nan 0.000 0.405 43 L N -0.565 120.595 121.223 -0.104 0.000 2.046 43 L HA -0.203 4.108 4.340 -0.048 0.000 0.208 43 L C 2.706 179.487 176.870 -0.148 0.000 1.077 43 L CA 2.682 57.452 54.840 -0.116 0.000 0.747 43 L CB -1.663 40.430 42.059 0.056 0.000 0.896 43 L HN 0.378 nan 8.230 nan 0.000 0.432 44 S N -1.317 114.301 115.700 -0.137 0.000 2.356 44 S HA -0.281 4.160 4.470 -0.048 0.000 0.223 44 S C 2.152 176.676 174.600 -0.127 0.000 1.032 44 S CA 1.739 59.863 58.200 -0.128 0.000 1.005 44 S CB -0.544 62.577 63.200 -0.132 0.000 0.867 44 S HN 0.778 nan 8.310 nan 0.000 0.449 45 D N 0.347 120.655 120.400 -0.154 0.000 2.097 45 D HA -0.067 4.545 4.640 -0.048 0.000 0.195 45 D C 2.003 178.263 176.300 -0.066 0.000 0.989 45 D CA 1.287 55.238 54.000 -0.082 0.000 0.827 45 D CB -0.441 40.315 40.800 -0.073 0.000 0.966 45 D HN 0.311 nan 8.370 nan 0.000 0.456 46 V N 0.977 120.809 119.914 -0.136 0.000 2.295 46 V HA -0.192 3.899 4.120 -0.048 0.000 0.246 46 V C 2.588 178.605 176.094 -0.128 0.000 1.049 46 V CA 1.842 64.055 62.300 -0.146 0.000 1.024 46 V CB -0.902 30.780 31.823 -0.236 0.000 0.648 46 V HN 0.268 nan 8.190 nan 0.000 0.447 47 A N -0.548 122.196 122.820 -0.126 0.000 2.019 47 A HA -0.169 4.122 4.320 -0.048 0.000 0.219 47 A C 2.433 180.047 177.584 0.049 0.000 1.164 47 A CA 1.977 53.968 52.037 -0.077 0.000 0.644 47 A CB -0.529 18.444 19.000 -0.045 0.000 0.805 47 A HN 0.511 nan 8.150 nan 0.000 0.449 48 S N -0.074 115.654 115.700 0.047 0.000 2.406 48 S HA -0.005 4.436 4.470 -0.048 0.000 0.228 48 S C 0.954 175.721 174.600 0.277 0.000 1.020 48 S CA 0.205 58.459 58.200 0.090 0.000 0.965 48 S CB -0.180 62.953 63.200 -0.112 0.000 0.798 48 S HN 0.488 nan 8.310 nan 0.000 0.488 49 R N 1.518 122.117 120.500 0.165 0.000 2.640 49 R HA 0.126 4.437 4.340 -0.048 0.000 0.270 49 R C -0.171 176.128 176.300 -0.003 0.000 1.024 49 R CA 0.012 56.202 56.100 0.149 0.000 1.085 49 R CB -0.426 29.943 30.300 0.115 0.000 0.963 49 R HN 0.319 nan 8.270 nan 0.000 0.426 50 L N 2.986 124.154 121.223 -0.092 0.000 2.361 50 L HA 0.116 4.427 4.340 -0.048 0.000 0.278 50 L C -0.043 176.518 176.870 -0.516 0.000 1.113 50 L CA -0.177 54.384 54.840 -0.465 0.000 0.849 50 L CB 0.328 42.104 42.059 -0.472 0.000 1.155 50 L HN 0.488 nan 8.230 nan 0.000 0.452 51 W N 6.242 127.054 121.300 -0.813 0.000 2.429 51 W HA 0.480 5.114 4.660 -0.043 0.000 0.314 51 W C -1.502 174.592 176.519 -0.710 0.000 1.062 51 W CA -1.219 55.785 57.345 -0.568 0.000 1.211 51 W CB 0.853 30.111 29.460 -0.337 0.000 1.305 51 W HN 0.130 nan 8.180 nan 0.000 0.476 52 F N 5.646 125.479 119.950 -0.195 0.000 2.460 52 F HA 0.399 4.900 4.527 -0.045 0.000 0.341 52 F C 0.869 176.368 175.800 -0.501 0.000 1.130 52 F CA -0.787 57.041 58.000 -0.285 0.000 0.962 52 F CB 1.632 40.564 39.000 -0.114 0.000 1.171 52 F HN 0.264 nan 8.300 nan 0.000 0.436 53 T N -1.094 113.162 114.554 -0.497 0.000 2.919 53 T HA 0.504 4.825 4.350 -0.048 0.000 0.282 53 T C -0.306 174.254 174.700 -0.234 0.000 1.020 53 T CA -0.732 61.049 62.100 -0.531 0.000 0.994 53 T CB 0.849 69.266 68.868 -0.751 0.000 1.180 53 T HN 0.379 nan 8.240 nan 0.000 0.566 54 Y N 0.643 120.812 120.300 -0.217 0.000 2.652 54 Y HA 0.348 4.869 4.550 -0.047 0.000 0.344 54 Y C 1.459 177.286 175.900 -0.122 0.000 1.254 54 Y CA -0.792 57.201 58.100 -0.178 0.000 1.480 54 Y CB 0.571 38.924 38.460 -0.179 0.000 1.345 54 Y HN 0.249 nan 8.280 nan 0.000 0.617 55 R N 1.897 122.487 120.500 0.150 0.000 2.837 55 R HA 0.436 4.747 4.340 -0.048 0.000 0.271 55 R C -1.218 175.076 176.300 -0.009 0.000 0.993 55 R CA -1.196 54.986 56.100 0.138 0.000 0.931 55 R CB 2.378 32.876 30.300 0.330 0.000 1.206 55 R HN 0.707 nan 8.270 nan 0.000 0.474 56 K N 0.196 120.542 120.400 -0.090 0.000 2.435 56 K HA 0.456 4.747 4.320 -0.048 0.000 0.251 56 K C -0.398 176.061 176.600 -0.235 0.000 0.954 56 K CA -0.773 55.354 56.287 -0.267 0.000 0.820 56 K CB 1.459 33.861 32.500 -0.162 0.000 1.292 56 K HN 0.420 nan 8.250 nan 0.000 0.436 57 N N 0.121 118.623 118.700 -0.330 0.000 2.780 57 N HA -0.156 4.555 4.740 -0.048 0.000 0.248 57 N C -0.969 174.515 175.510 -0.043 0.000 1.102 57 N CA 1.198 54.148 53.050 -0.167 0.000 0.697 57 N CB -1.710 36.740 38.487 -0.062 0.000 1.028 57 N HN 0.606 nan 8.380 nan 0.000 0.554 58 F N -1.118 118.878 119.950 0.075 0.000 2.408 58 F HA 0.803 5.301 4.527 -0.049 0.000 0.325 58 F C -2.086 173.803 175.800 0.147 0.000 1.082 58 F CA -3.292 54.779 58.000 0.119 0.000 1.032 58 F CB -0.759 38.352 39.000 0.185 0.000 1.259 58 F HN -0.266 nan 8.300 nan 0.000 0.503 59 P HA 0.109 nan 4.420 nan 0.000 0.263 59 P C -0.658 176.963 177.300 0.536 0.000 1.175 59 P CA 0.190 63.515 63.100 0.375 0.000 0.761 59 P CB 0.197 32.011 31.700 0.190 0.000 0.794 60 A N 4.590 127.587 122.820 0.294 0.000 2.548 60 A HA 0.044 4.336 4.320 -0.048 0.000 0.247 60 A C 0.492 178.225 177.584 0.248 0.000 1.067 60 A CA -0.013 52.165 52.037 0.235 0.000 0.757 60 A CB -0.757 18.317 19.000 0.123 0.000 0.996 60 A HN 0.517 nan 8.150 nan 0.000 0.504 61 I N 2.435 123.117 120.570 0.186 0.000 2.581 61 I HA 0.254 4.395 4.170 -0.048 0.000 0.285 61 I C 1.478 177.645 176.117 0.082 0.000 1.129 61 I CA 1.405 62.756 61.300 0.085 0.000 1.397 61 I CB 0.104 38.089 38.000 -0.024 0.000 1.399 61 I HN 1.033 nan 8.210 nan 0.000 0.537 62 G N 4.343 113.202 108.800 0.097 0.000 2.143 62 G HA2 -0.177 3.754 3.960 -0.048 0.000 0.248 62 G HA3 -0.177 3.754 3.960 -0.048 0.000 0.248 62 G C 0.959 175.887 174.900 0.045 0.000 0.991 62 G CA 0.195 45.325 45.100 0.051 0.000 0.689 62 G HN 1.374 nan 8.290 nan 0.000 0.522 63 G N -1.558 107.283 108.800 0.069 0.000 2.498 63 G HA2 -0.141 3.791 3.960 -0.048 0.000 0.229 63 G HA3 -0.141 3.791 3.960 -0.048 0.000 0.229 63 G C 1.446 176.374 174.900 0.046 0.000 1.156 63 G CA 1.905 47.036 45.100 0.052 0.000 0.680 63 G HN 2.270 nan 8.290 nan 0.000 0.512 64 T N -0.742 113.832 114.554 0.033 0.000 3.043 64 T HA 0.602 4.923 4.350 -0.048 0.000 0.272 64 T C 1.344 176.055 174.700 0.019 0.000 0.990 64 T CA 1.124 63.237 62.100 0.022 0.000 0.897 64 T CB 0.924 69.796 68.868 0.007 0.000 1.111 64 T HN 1.402 nan 8.240 nan 0.000 0.529 65 G N 2.218 111.036 108.800 0.031 0.000 2.508 65 G HA2 0.568 4.499 3.960 -0.048 0.000 0.278 65 G HA3 0.568 4.499 3.960 -0.048 0.000 0.278 65 G C -2.618 172.314 174.900 0.054 0.000 1.389 65 G CA -1.573 43.538 45.100 0.019 0.000 1.050 65 G HN 0.178 nan 8.290 nan 0.000 0.522 66 P HA 0.140 nan 4.420 nan 0.000 0.267 66 P C 0.647 178.052 177.300 0.174 0.000 1.200 66 P CA 0.331 63.514 63.100 0.139 0.000 0.772 66 P CB 0.757 32.625 31.700 0.281 0.000 0.855 67 T N -2.642 111.896 114.554 -0.026 0.000 3.092 67 T HA 0.309 4.630 4.350 -0.048 0.000 0.258 67 T C 0.342 174.388 174.700 -1.090 0.000 1.031 67 T CA -0.220 61.698 62.100 -0.304 0.000 0.925 67 T CB -0.158 68.603 68.868 -0.179 0.000 1.036 67 T HN 0.373 nan 8.240 nan 0.000 0.544 68 S N 1.307 116.609 115.700 -0.662 0.000 2.537 68 S HA 0.398 4.839 4.470 -0.048 0.000 0.271 68 S C -1.185 173.374 174.600 -0.067 0.000 1.148 68 S CA -0.553 57.276 58.200 -0.618 0.000 0.868 68 S CB 1.582 64.569 63.200 -0.354 0.000 1.115 68 S HN 0.356 nan 8.310 nan 0.000 0.461 69 D N 1.715 122.001 120.400 -0.191 0.000 2.440 69 D HA 0.109 4.721 4.640 -0.048 0.000 0.216 69 D C -0.035 175.582 176.300 -1.138 0.000 1.150 69 D CA -0.117 53.336 54.000 -0.912 0.000 0.832 69 D CB -0.179 40.003 40.800 -1.031 0.000 0.992 69 D HN 0.413 nan 8.370 nan 0.000 0.502 70 T N 0.548 114.626 114.554 -0.793 0.000 2.871 70 T HA 0.362 4.683 4.350 -0.048 0.000 0.296 70 T C 1.495 175.671 174.700 -0.873 0.000 0.998 70 T CA 1.310 62.707 62.100 -1.172 0.000 1.162 70 T CB 0.839 69.388 68.868 -0.532 0.000 0.947 70 T HN 0.500 nan 8.240 nan 0.000 0.536 71 G N 2.914 111.063 108.800 -1.085 0.000 2.225 71 G HA2 -0.228 3.703 3.960 -0.048 0.000 0.254 71 G HA3 -0.228 3.703 3.960 -0.048 0.000 0.254 71 G C 0.741 175.683 174.900 0.071 0.000 0.988 71 G CA 0.495 45.451 45.100 -0.239 0.000 0.625 71 G HN 0.883 nan 8.290 nan 0.000 0.527 72 W N -1.173 120.056 121.300 -0.119 0.000 2.340 72 W HA 0.450 5.083 4.660 -0.046 0.000 0.250 72 W C 1.273 177.757 176.519 -0.059 0.000 0.952 72 W CA 0.627 57.984 57.345 0.020 0.000 1.219 72 W CB -0.273 29.329 29.460 0.238 0.000 0.921 72 W HN 0.557 nan 8.180 nan 0.000 0.603 73 G N 2.274 110.728 108.800 -0.576 0.000 3.088 73 G HA2 -0.068 3.864 3.960 -0.048 0.000 0.212 73 G HA3 -0.068 3.864 3.960 -0.048 0.000 0.212 73 G C 1.425 176.231 174.900 -0.156 0.000 1.173 73 G CA 1.044 45.851 45.100 -0.488 0.000 0.779 73 G HN 0.362 nan 8.290 nan 0.000 0.540 74 C N -0.371 118.911 119.300 -0.030 0.000 2.376 74 C HA -0.152 4.279 4.460 -0.048 0.000 0.275 74 C C 2.526 177.420 174.990 -0.159 0.000 1.200 74 C CA 1.564 60.491 59.018 -0.151 0.000 1.756 74 C CB -0.786 26.830 27.740 -0.205 0.000 2.050 74 C HN 0.359 nan 8.230 nan 0.000 0.460 75 M N 0.633 120.153 119.600 -0.134 0.000 2.319 75 M HA 0.175 4.626 4.480 -0.048 0.000 0.265 75 M C 1.785 178.049 176.300 -0.060 0.000 1.068 75 M CA 1.444 56.710 55.300 -0.057 0.000 1.118 75 M CB -0.861 31.762 32.600 0.040 0.000 1.395 75 M HN 0.381 nan 8.290 nan 0.000 0.435 76 L N -0.304 120.829 121.223 -0.151 0.000 2.093 76 L HA -0.118 4.193 4.340 -0.048 0.000 0.208 76 L C 2.431 179.233 176.870 -0.113 0.000 1.085 76 L CA 1.373 56.107 54.840 -0.178 0.000 0.755 76 L CB -0.936 40.946 42.059 -0.295 0.000 0.904 76 L HN 0.182 nan 8.230 nan 0.000 0.435 77 R N -0.996 119.434 120.500 -0.118 0.000 2.092 77 R HA -0.072 4.239 4.340 -0.048 0.000 0.231 77 R C 2.332 178.615 176.300 -0.029 0.000 1.119 77 R CA 1.424 57.480 56.100 -0.073 0.000 0.970 77 R CB -1.564 28.666 30.300 -0.116 0.000 0.864 77 R HN 0.373 nan 8.270 nan 0.000 0.440 78 C N -0.403 118.871 119.300 -0.044 0.000 2.435 78 C HA 0.013 4.444 4.460 -0.048 0.000 0.279 78 C C 2.710 177.650 174.990 -0.084 0.000 1.321 78 C CA 0.694 59.695 59.018 -0.029 0.000 1.752 78 C CB -1.327 26.416 27.740 0.004 0.000 1.959 78 C HN 0.622 nan 8.230 nan 0.000 0.500 79 G N -0.267 108.508 108.800 -0.042 0.000 2.402 79 G HA2 -0.206 3.726 3.960 -0.048 0.000 0.216 79 G HA3 -0.206 3.726 3.960 -0.048 0.000 0.216 79 G C 1.564 176.448 174.900 -0.026 0.000 1.162 79 G CA 0.473 45.557 45.100 -0.026 0.000 0.777 79 G HN 0.655 nan 8.290 nan 0.000 0.539 80 Q N -0.495 119.292 119.800 -0.022 0.000 2.096 80 Q HA -0.037 4.275 4.340 -0.048 0.000 0.204 80 Q C 2.682 178.605 176.000 -0.129 0.000 0.982 80 Q CA 1.297 57.094 55.803 -0.011 0.000 0.850 80 Q CB -0.229 28.408 28.738 -0.168 0.000 0.901 80 Q HN 0.468 nan 8.270 nan 0.000 0.422 81 M N -0.124 119.435 119.600 -0.069 0.000 2.132 81 M HA -0.146 4.305 4.480 -0.048 0.000 0.263 81 M C 2.283 178.234 176.300 -0.583 0.000 1.065 81 M CA 1.230 56.407 55.300 -0.206 0.000 1.122 81 M CB -0.190 32.282 32.600 -0.213 0.000 1.365 81 M HN 0.265 nan 8.290 nan 0.000 0.411 82 I N -0.509 119.620 120.570 -0.735 0.000 2.439 82 I HA -0.265 3.876 4.170 -0.048 0.000 0.251 82 I C 2.121 178.130 176.117 -0.181 0.000 1.139 82 I CA 1.095 62.048 61.300 -0.578 0.000 1.438 82 I CB 0.009 37.807 38.000 -0.336 0.000 1.085 82 I HN 0.105 nan 8.210 nan 0.000 0.427 83 F N 1.282 121.095 119.950 -0.229 0.000 2.206 83 F HA -0.082 4.417 4.527 -0.048 0.000 0.298 83 F C 2.414 178.138 175.800 -0.127 0.000 1.090 83 F CA 1.259 59.164 58.000 -0.158 0.000 1.323 83 F CB -0.402 38.505 39.000 -0.156 0.000 1.028 83 F HN 0.076 nan 8.300 nan 0.000 0.492 84 A N -0.408 122.331 122.820 -0.135 0.000 1.902 84 A HA -0.276 4.015 4.320 -0.048 0.000 0.217 84 A C 2.065 179.555 177.584 -0.158 0.000 1.181 84 A CA 1.832 53.704 52.037 -0.274 0.000 0.623 84 A CB -0.927 17.732 19.000 -0.569 0.000 0.818 84 A HN 0.441 nan 8.150 nan 0.000 0.443 85 Q N 0.077 119.795 119.800 -0.137 0.000 2.170 85 Q HA -0.036 4.275 4.340 -0.048 0.000 0.203 85 Q C 1.933 177.807 176.000 -0.209 0.000 0.976 85 Q CA 2.116 57.884 55.803 -0.059 0.000 0.858 85 Q CB -0.645 28.152 28.738 0.099 0.000 0.907 85 Q HN 0.553 nan 8.270 nan 0.000 0.433 86 A N -0.247 122.361 122.820 -0.353 0.000 1.898 86 A HA -0.106 4.185 4.320 -0.048 0.000 0.216 86 A C 1.955 179.088 177.584 -0.751 0.000 1.181 86 A CA 1.377 53.023 52.037 -0.652 0.000 0.620 86 A CB -0.644 17.938 19.000 -0.697 0.000 0.819 86 A HN 0.414 nan 8.150 nan 0.000 0.442 87 L N -0.587 120.358 121.223 -0.463 0.000 2.083 87 L HA -0.123 4.189 4.340 -0.048 0.000 0.209 87 L C 2.545 179.304 176.870 -0.184 0.000 1.083 87 L CA 1.228 55.916 54.840 -0.254 0.000 0.752 87 L CB -0.568 41.538 42.059 0.078 0.000 0.899 87 L HN 0.202 nan 8.230 nan 0.000 0.433 88 V N -1.561 118.256 119.914 -0.161 0.000 2.295 88 V HA -0.362 3.729 4.120 -0.048 0.000 0.246 88 V C 2.513 178.516 176.094 -0.152 0.000 1.049 88 V CA 1.926 64.150 62.300 -0.127 0.000 1.024 88 V CB -0.532 31.273 31.823 -0.030 0.000 0.648 88 V HN 0.569 nan 8.190 nan 0.000 0.447 89 C N -0.663 118.477 119.300 -0.266 0.000 2.425 89 C HA -0.110 4.321 4.460 -0.048 0.000 0.277 89 C C 2.899 177.728 174.990 -0.267 0.000 1.280 89 C CA 0.982 59.850 59.018 -0.250 0.000 1.744 89 C CB -1.154 26.343 27.740 -0.405 0.000 1.989 89 C HN 0.498 nan 8.230 nan 0.000 0.491 90 R N 0.043 120.205 120.500 -0.564 0.000 2.075 90 R HA -0.077 4.234 4.340 -0.048 0.000 0.232 90 R C 1.916 177.986 176.300 -0.383 0.000 1.126 90 R CA 1.546 57.425 56.100 -0.369 0.000 0.963 90 R CB -0.452 29.512 30.300 -0.561 0.000 0.858 90 R HN 0.643 nan 8.270 nan 0.000 0.435 91 H N -0.749 118.206 119.070 -0.192 0.000 2.476 91 H HA 0.122 4.649 4.556 -0.048 0.000 0.292 91 H C 1.909 177.196 175.328 -0.068 0.000 1.019 91 H CA 0.822 56.783 56.048 -0.145 0.000 1.330 91 H CB 0.444 30.093 29.762 -0.189 0.000 1.451 91 H HN 0.148 nan 8.280 nan 0.000 0.535 92 L N -0.753 120.469 121.223 -0.000 0.000 2.500 92 L HA 0.321 4.632 4.340 -0.048 0.000 0.219 92 L C 0.658 177.586 176.870 0.097 0.000 1.057 92 L CA 0.411 55.224 54.840 -0.044 0.000 0.854 92 L CB 0.644 42.453 42.059 -0.416 0.000 1.078 92 L HN 0.281 nan 8.230 nan 0.000 0.480 93 G N 0.593 109.451 108.800 0.097 0.000 2.650 93 G HA2 -0.202 3.729 3.960 -0.048 0.000 0.686 93 G HA3 -0.202 3.729 3.960 -0.048 0.000 0.686 93 G C -0.084 174.948 174.900 0.221 0.000 1.205 93 G CA -0.165 45.032 45.100 0.161 0.000 0.781 93 G HN 0.087 nan 8.290 nan 0.000 0.648 94 R N 0.151 120.774 120.500 0.204 0.000 2.193 94 R HA -0.000 4.311 4.340 -0.048 0.000 0.229 94 R C 1.779 178.216 176.300 0.229 0.000 1.110 94 R CA 2.372 58.603 56.100 0.219 0.000 0.988 94 R CB -0.145 30.278 30.300 0.204 0.000 0.871 94 R HN 0.586 nan 8.270 nan 0.000 0.458 95 D N -1.065 119.463 120.400 0.214 0.000 2.323 95 D HA -0.120 4.491 4.640 -0.048 0.000 0.209 95 D C -0.035 176.384 176.300 0.198 0.000 0.973 95 D CA 0.269 54.375 54.000 0.177 0.000 0.874 95 D CB -0.210 40.675 40.800 0.140 0.000 0.930 95 D HN 0.234 nan 8.370 nan 0.000 0.521 96 W N 2.699 124.049 121.300 0.084 0.000 2.223 96 W HA 0.070 4.706 4.660 -0.042 0.000 0.334 96 W C 0.091 176.657 176.519 0.078 0.000 1.334 96 W CA 0.046 57.438 57.345 0.078 0.000 1.246 96 W CB 0.527 30.044 29.460 0.095 0.000 1.184 96 W HN -0.330 nan 8.180 nan 0.000 0.563 97 R N 5.031 124.943 120.500 -0.979 0.000 2.686 97 R HA 0.229 4.540 4.340 -0.048 0.000 0.283 97 R C -1.605 173.853 176.300 -1.403 0.000 0.978 97 R CA -1.014 54.486 56.100 -1.001 0.000 0.897 97 R CB 1.217 31.251 30.300 -0.443 0.000 1.192 97 R HN 0.762 nan 8.270 nan 0.000 0.457 98 W N 2.060 122.554 121.300 -1.343 0.000 2.449 98 W HA 0.460 5.089 4.660 -0.052 0.000 0.331 98 W C -0.807 175.366 176.519 -0.576 0.000 1.119 98 W CA 0.026 56.795 57.345 -0.959 0.000 1.240 98 W CB 1.494 30.455 29.460 -0.832 0.000 1.251 98 W HN 0.347 nan 8.180 nan 0.000 0.576 99 T N 4.897 118.683 114.554 -1.280 0.000 2.928 99 T HA 0.049 4.370 4.350 -0.048 0.000 0.296 99 T C 0.549 174.314 174.700 -1.559 0.000 1.000 99 T CA -0.582 60.816 62.100 -1.170 0.000 0.989 99 T CB 1.885 70.381 68.868 -0.620 0.000 1.005 99 T HN 0.696 nan 8.240 nan 0.000 0.442 100 Q N 1.874 120.797 119.800 -1.462 0.000 2.112 100 Q HA -0.237 4.074 4.340 -0.048 0.000 0.206 100 Q C 2.579 178.303 176.000 -0.460 0.000 0.987 100 Q CA 2.308 57.556 55.803 -0.924 0.000 0.858 100 Q CB 0.009 28.481 28.738 -0.443 0.000 0.905 100 Q HN 0.730 nan 8.270 nan 0.000 0.420 101 R N 0.611 120.880 120.500 -0.384 0.000 2.082 101 R HA 0.066 4.377 4.340 -0.048 0.000 0.218 101 R C 1.446 177.628 176.300 -0.196 0.000 1.171 101 R CA 1.513 57.479 56.100 -0.224 0.000 0.914 101 R CB -1.898 28.289 30.300 -0.189 0.000 0.806 101 R HN 0.411 nan 8.270 nan 0.000 0.453 102 K N 2.540 122.810 120.400 -0.216 0.000 2.578 102 K HA 0.013 4.304 4.320 -0.048 0.000 0.279 102 K C 0.391 176.928 176.600 -0.104 0.000 0.983 102 K CA 0.405 56.601 56.287 -0.152 0.000 1.078 102 K CB -0.269 32.127 32.500 -0.172 0.000 0.852 102 K HN 0.650 nan 8.250 nan 0.000 0.490 103 R N 2.120 122.617 120.500 -0.006 0.000 2.537 103 R HA 0.038 4.349 4.340 -0.048 0.000 0.280 103 R C -0.237 176.133 176.300 0.117 0.000 1.058 103 R CA -0.027 56.132 56.100 0.098 0.000 1.057 103 R CB 0.598 30.963 30.300 0.109 0.000 0.973 103 R HN 0.845 nan 8.270 nan 0.000 0.438 104 Q N 3.454 123.384 119.800 0.216 0.000 2.212 104 Q HA 0.435 4.746 4.340 -0.048 0.000 0.238 104 Q C -2.012 174.168 176.000 0.300 0.000 0.955 104 Q CA -2.118 53.791 55.803 0.176 0.000 0.906 104 Q CB 0.439 29.133 28.738 -0.074 0.000 1.215 104 Q HN 0.424 nan 8.270 nan 0.000 0.478 105 P HA 0.014 nan 4.420 nan 0.000 0.269 105 P C -0.091 177.403 177.300 0.322 0.000 1.209 105 P CA 0.015 63.268 63.100 0.255 0.000 0.776 105 P CB 0.543 32.359 31.700 0.193 0.000 0.876 106 D N 0.163 120.740 120.400 0.295 0.000 2.182 106 D HA -0.119 4.492 4.640 -0.048 0.000 0.201 106 D C 1.709 178.144 176.300 0.226 0.000 0.986 106 D CA 1.498 55.685 54.000 0.311 0.000 0.847 106 D CB -0.405 40.498 40.800 0.173 0.000 0.942 106 D HN 0.224 nan 8.370 nan 0.000 0.467 107 S N -0.426 115.386 115.700 0.187 0.000 2.419 107 S HA -0.175 4.266 4.470 -0.048 0.000 0.233 107 S C 1.652 176.332 174.600 0.132 0.000 1.016 107 S CA 0.430 58.748 58.200 0.196 0.000 0.974 107 S CB -0.266 63.084 63.200 0.250 0.000 0.786 107 S HN 0.398 nan 8.310 nan 0.000 0.492 108 Y N 1.487 121.750 120.300 -0.062 0.000 2.114 108 Y HA -0.123 4.399 4.550 -0.046 0.000 0.284 108 Y C 1.623 177.420 175.900 -0.170 0.000 1.143 108 Y CA 1.296 59.259 58.100 -0.230 0.000 1.135 108 Y CB -0.737 37.528 38.460 -0.326 0.000 0.980 108 Y HN 0.242 nan 8.280 nan 0.000 0.499 109 F N -0.114 119.748 119.950 -0.147 0.000 2.269 109 F HA -0.189 4.309 4.527 -0.049 0.000 0.301 109 F C 2.548 178.211 175.800 -0.227 0.000 1.082 109 F CA 1.436 59.291 58.000 -0.243 0.000 1.360 109 F CB -0.464 38.513 39.000 -0.039 0.000 1.041 109 F HN 0.006 nan 8.300 nan 0.000 0.512 110 S N -0.222 115.447 115.700 -0.053 0.000 2.371 110 S HA -0.120 4.321 4.470 -0.048 0.000 0.224 110 S C 2.271 176.853 174.600 -0.032 0.000 1.029 110 S CA 1.072 59.136 58.200 -0.227 0.000 0.978 110 S CB -0.452 62.337 63.200 -0.685 0.000 0.833 110 S HN 0.119 nan 8.310 nan 0.000 0.466 111 V N 2.068 122.062 119.914 0.134 0.000 2.295 111 V HA -0.134 3.957 4.120 -0.048 0.000 0.246 111 V C 2.286 178.541 176.094 0.268 0.000 1.049 111 V CA 1.575 64.059 62.300 0.307 0.000 1.024 111 V CB -0.672 31.274 31.823 0.205 0.000 0.648 111 V HN 0.366 nan 8.190 nan 0.000 0.447 112 L N 1.161 122.348 121.223 -0.059 0.000 2.017 112 L HA -0.187 4.124 4.340 -0.048 0.000 0.208 112 L C 2.166 179.039 176.870 0.004 0.000 1.073 112 L CA 2.479 57.271 54.840 -0.081 0.000 0.745 112 L CB -1.242 40.522 42.059 -0.492 0.000 0.894 112 L HN 0.450 nan 8.230 nan 0.000 0.432 113 N N -0.068 118.597 118.700 -0.059 0.000 2.192 113 N HA -0.198 4.513 4.740 -0.048 0.000 0.188 113 N C 1.703 177.149 175.510 -0.108 0.000 1.013 113 N CA 1.504 54.502 53.050 -0.086 0.000 0.863 113 N CB -0.283 38.137 38.487 -0.112 0.000 0.990 113 N HN 0.514 nan 8.380 nan 0.000 0.430 114 A N -1.467 121.317 122.820 -0.060 0.000 2.172 114 A HA 0.020 4.311 4.320 -0.048 0.000 0.216 114 A C 0.981 178.278 177.584 -0.478 0.000 1.154 114 A CA 0.755 52.660 52.037 -0.220 0.000 0.701 114 A CB -0.575 18.401 19.000 -0.039 0.000 0.789 114 A HN 0.404 nan 8.150 nan 0.000 0.465 115 F N -0.669 119.219 119.950 -0.103 0.000 2.682 115 F HA 0.324 4.823 4.527 -0.046 0.000 0.308 115 F C 0.438 176.080 175.800 -0.264 0.000 1.093 115 F CA -0.980 56.840 58.000 -0.300 0.000 1.244 115 F CB 0.263 38.785 39.000 -0.796 0.000 1.052 115 F HN -0.048 nan 8.300 nan 0.000 0.573 116 I N 1.494 122.031 120.570 -0.055 0.000 2.813 116 I HA -0.114 4.027 4.170 -0.048 0.000 0.287 116 I C 0.590 176.679 176.117 -0.047 0.000 1.196 116 I CA 0.120 61.411 61.300 -0.015 0.000 1.421 116 I CB 0.065 38.038 38.000 -0.045 0.000 1.365 116 I HN 0.149 nan 8.210 nan 0.000 0.591 117 D N 7.372 127.778 120.400 0.010 0.000 2.600 117 D HA 0.127 4.738 4.640 -0.048 0.000 0.226 117 D C 0.382 176.567 176.300 -0.191 0.000 1.119 117 D CA 0.112 54.065 54.000 -0.078 0.000 1.051 117 D CB 0.099 40.868 40.800 -0.051 0.000 1.106 117 D HN 0.473 nan 8.370 nan 0.000 0.491 118 R N -0.847 119.445 120.500 -0.347 0.000 2.668 118 R HA 0.310 4.622 4.340 -0.048 0.000 0.272 118 R C 0.299 176.276 176.300 -0.539 0.000 1.019 118 R CA -0.904 54.890 56.100 -0.509 0.000 0.894 118 R CB 1.466 31.606 30.300 -0.266 0.000 1.228 118 R HN -0.243 nan 8.270 nan 0.000 0.460 119 K N 0.891 120.947 120.400 -0.574 0.000 2.152 119 K HA -0.199 4.092 4.320 -0.048 0.000 0.206 119 K C 1.807 178.255 176.600 -0.253 0.000 1.048 119 K CA 2.458 58.549 56.287 -0.326 0.000 0.933 119 K CB -0.361 32.007 32.500 -0.220 0.000 0.721 119 K HN 0.839 nan 8.250 nan 0.000 0.447 120 D N 1.148 121.390 120.400 -0.263 0.000 2.219 120 D HA -0.023 4.588 4.640 -0.048 0.000 0.205 120 D C 0.870 176.960 176.300 -0.350 0.000 0.970 120 D CA 0.532 54.369 54.000 -0.272 0.000 0.851 120 D CB -0.058 40.595 40.800 -0.245 0.000 0.943 120 D HN 0.081 nan 8.370 nan 0.000 0.488 121 S N 0.094 115.591 115.700 -0.337 0.000 2.533 121 S HA 0.308 4.749 4.470 -0.048 0.000 0.282 121 S C 0.631 174.993 174.600 -0.396 0.000 1.304 121 S CA -0.639 57.326 58.200 -0.391 0.000 1.063 121 S CB 0.564 63.583 63.200 -0.302 0.000 0.881 121 S HN 0.417 nan 8.310 nan 0.000 0.493 122 Y N 1.586 121.600 120.300 -0.476 0.000 2.096 122 Y HA -0.220 4.301 4.550 -0.048 0.000 0.278 122 Y C 1.022 176.383 175.900 -0.900 0.000 1.192 122 Y CA 1.538 59.185 58.100 -0.756 0.000 1.143 122 Y CB -0.488 37.301 38.460 -1.119 0.000 0.963 122 Y HN 0.740 nan 8.280 nan 0.000 0.505 123 Y N -0.704 119.434 120.300 -0.270 0.000 2.699 123 Y HA 0.318 4.839 4.550 -0.048 0.000 0.282 123 Y C 0.686 176.386 175.900 -0.333 0.000 1.058 123 Y CA -0.725 57.150 58.100 -0.375 0.000 1.194 123 Y CB -0.156 37.915 38.460 -0.649 0.000 1.193 123 Y HN -0.142 nan 8.280 nan 0.000 0.562 124 S N -0.694 114.906 115.700 -0.166 0.000 2.608 124 S HA 0.083 4.524 4.470 -0.048 0.000 0.261 124 S C 1.224 175.780 174.600 -0.074 0.000 1.314 124 S CA -0.614 57.511 58.200 -0.124 0.000 0.992 124 S CB 1.213 64.336 63.200 -0.128 0.000 0.935 124 S HN 0.424 nan 8.310 nan 0.000 0.564 125 I N 0.896 121.401 120.570 -0.109 0.000 2.335 125 I HA -0.163 3.979 4.170 -0.048 0.000 0.251 125 I C 1.996 178.036 176.117 -0.130 0.000 1.129 125 I CA 1.873 63.072 61.300 -0.169 0.000 1.402 125 I CB -0.508 37.284 38.000 -0.347 0.000 1.069 125 I HN 0.794 nan 8.210 nan 0.000 0.424 126 H N 0.017 118.965 119.070 -0.203 0.000 2.293 126 H HA -0.117 4.410 4.556 -0.048 0.000 0.300 126 H C 2.224 177.506 175.328 -0.077 0.000 1.082 126 H CA 1.730 57.704 56.048 -0.123 0.000 1.308 126 H CB -0.373 29.300 29.762 -0.148 0.000 1.375 126 H HN 0.340 nan 8.280 nan 0.000 0.495 127 Q N 0.198 120.018 119.800 0.034 0.000 2.084 127 Q HA -0.092 4.219 4.340 -0.048 0.000 0.202 127 Q C 2.616 178.623 176.000 0.013 0.000 0.978 127 Q CA 1.074 56.867 55.803 -0.017 0.000 0.844 127 Q CB -0.228 28.464 28.738 -0.076 0.000 0.898 127 Q HN 0.508 nan 8.270 nan 0.000 0.426 128 I N 0.551 121.132 120.570 0.020 0.000 2.113 128 I HA -0.277 3.864 4.170 -0.048 0.000 0.238 128 I C 2.410 178.594 176.117 0.113 0.000 1.070 128 I CA 1.170 62.504 61.300 0.057 0.000 1.332 128 I CB -0.504 37.506 38.000 0.016 0.000 1.044 128 I HN 0.073 nan 8.210 nan 0.000 0.402 129 A N -0.056 122.815 122.820 0.085 0.000 1.908 129 A HA -0.304 3.987 4.320 -0.048 0.000 0.218 129 A C 2.224 179.881 177.584 0.122 0.000 1.181 129 A CA 2.086 54.207 52.037 0.141 0.000 0.627 129 A CB -0.658 18.426 19.000 0.139 0.000 0.818 129 A HN 0.437 nan 8.150 nan 0.000 0.445 130 Q N -1.360 118.481 119.800 0.069 0.000 2.079 130 Q HA -0.110 4.202 4.340 -0.048 0.000 0.200 130 Q C 1.990 178.018 176.000 0.046 0.000 0.974 130 Q CA 2.007 57.836 55.803 0.043 0.000 0.840 130 Q CB -0.338 28.411 28.738 0.018 0.000 0.898 130 Q HN 0.569 nan 8.270 nan 0.000 0.430 131 M N -0.746 118.886 119.600 0.054 0.000 2.296 131 M HA 0.055 4.506 4.480 -0.048 0.000 0.265 131 M C 1.681 178.024 176.300 0.072 0.000 1.064 131 M CA 1.893 57.225 55.300 0.053 0.000 1.109 131 M CB -0.635 32.000 32.600 0.058 0.000 1.396 131 M HN 0.247 nan 8.290 nan 0.000 0.430 132 G N -0.889 107.991 108.800 0.133 0.000 2.448 132 G HA2 -0.126 3.806 3.960 -0.048 0.000 0.219 132 G HA3 -0.126 3.806 3.960 -0.048 0.000 0.219 132 G C 1.396 176.325 174.900 0.049 0.000 1.127 132 G CA 1.028 46.211 45.100 0.138 0.000 0.766 132 G HN 0.416 nan 8.290 nan 0.000 0.552 133 V N 1.564 121.511 119.914 0.056 0.000 2.332 133 V HA -0.122 3.969 4.120 -0.048 0.000 0.248 133 V C 3.097 179.191 176.094 -0.001 0.000 1.055 133 V CA 1.965 64.277 62.300 0.020 0.000 1.038 133 V CB -1.067 30.765 31.823 0.014 0.000 0.651 133 V HN 0.429 nan 8.190 nan 0.000 0.450 134 G N -0.509 108.293 108.800 0.004 0.000 2.470 134 G HA2 -0.169 3.762 3.960 -0.048 0.000 0.220 134 G HA3 -0.169 3.762 3.960 -0.048 0.000 0.220 134 G C 1.301 176.190 174.900 -0.018 0.000 1.121 134 G CA 0.419 45.517 45.100 -0.003 0.000 0.766 134 G HN 0.517 nan 8.290 nan 0.000 0.553 135 E N 0.016 120.196 120.200 -0.033 0.000 2.479 135 E HA 0.170 4.492 4.350 -0.048 0.000 0.193 135 E C 1.685 178.242 176.600 -0.072 0.000 1.049 135 E CA 0.503 56.866 56.400 -0.061 0.000 0.870 135 E CB 0.136 29.776 29.700 -0.099 0.000 0.944 135 E HN 0.417 nan 8.360 nan 0.000 0.492 136 G N 1.743 110.511 108.800 -0.053 0.000 2.131 136 G HA2 -0.200 3.732 3.960 -0.048 0.000 0.223 136 G HA3 -0.200 3.732 3.960 -0.048 0.000 0.223 136 G C 0.056 174.923 174.900 -0.055 0.000 0.990 136 G CA -0.230 44.841 45.100 -0.048 0.000 0.671 136 G HN -0.020 nan 8.290 nan 0.000 0.521 137 K N 1.386 121.750 120.400 -0.060 0.000 2.367 137 K HA 0.540 4.831 4.320 -0.048 0.000 0.263 137 K C 0.382 177.007 176.600 0.042 0.000 1.000 137 K CA -0.349 55.919 56.287 -0.032 0.000 0.891 137 K CB 1.542 33.947 32.500 -0.159 0.000 1.117 137 K HN 0.204 nan 8.250 nan 0.000 0.443 138 S N 2.149 117.862 115.700 0.021 0.000 2.584 138 S HA 0.178 4.620 4.470 -0.048 0.000 0.270 138 S C 0.709 175.296 174.600 -0.022 0.000 1.346 138 S CA -0.623 57.571 58.200 -0.011 0.000 1.018 138 S CB 0.382 63.554 63.200 -0.048 0.000 0.899 138 S HN 0.312 nan 8.310 nan 0.000 0.542 139 I N 2.262 122.777 120.570 -0.090 0.000 2.668 139 I HA 0.293 4.434 4.170 -0.048 0.000 0.285 139 I C 1.431 177.265 176.117 -0.471 0.000 1.168 139 I CA 1.215 62.388 61.300 -0.211 0.000 1.424 139 I CB -0.458 37.435 38.000 -0.178 0.000 1.377 139 I HN 0.941 nan 8.210 nan 0.000 0.560 140 G N 3.928 112.183 108.800 -0.908 0.000 2.176 140 G HA2 -0.251 3.680 3.960 -0.048 0.000 0.232 140 G HA3 -0.251 3.680 3.960 -0.048 0.000 0.232 140 G C 0.307 174.982 174.900 -0.374 0.000 0.986 140 G CA 0.012 44.308 45.100 -1.341 0.000 0.643 140 G HN 0.630 nan 8.290 nan 0.000 0.522 141 Q N -0.182 119.597 119.800 -0.035 0.000 2.259 141 Q HA 0.461 4.772 4.340 -0.048 0.000 0.249 141 Q C -0.038 176.288 176.000 0.543 0.000 0.914 141 Q CA -0.987 54.935 55.803 0.199 0.000 0.904 141 Q CB 0.527 29.351 28.738 0.144 0.000 1.213 141 Q HN 0.236 nan 8.270 nan 0.000 0.428 142 W N 2.613 124.062 121.300 0.249 0.000 2.181 142 W HA 0.101 4.733 4.660 -0.046 0.000 0.335 142 W C -0.399 176.372 176.519 0.421 0.000 1.310 142 W CA -0.257 57.268 57.345 0.300 0.000 1.226 142 W CB -0.073 29.505 29.460 0.198 0.000 1.155 142 W HN 0.531 nan 8.180 nan 0.000 0.565 143 Y N 0.754 121.230 120.300 0.293 0.000 2.534 143 Y HA 0.674 5.195 4.550 -0.047 0.000 0.329 143 Y C 0.937 176.920 175.900 0.138 0.000 1.154 143 Y CA -1.719 56.487 58.100 0.177 0.000 1.192 143 Y CB 1.038 39.574 38.460 0.126 0.000 1.275 143 Y HN 0.414 nan 8.280 nan 0.000 0.491 144 G N 0.768 109.711 108.800 0.238 0.000 2.601 144 G HA2 0.445 4.376 3.960 -0.048 0.000 0.317 144 G HA3 0.445 4.376 3.960 -0.048 0.000 0.317 144 G C -2.235 172.745 174.900 0.133 0.000 1.246 144 G CA -1.697 43.495 45.100 0.153 0.000 1.012 144 G HN 0.353 nan 8.290 nan 0.000 0.494 145 P HA -0.125 nan 4.420 nan 0.000 0.215 145 P C 1.600 178.937 177.300 0.061 0.000 1.157 145 P CA 1.268 64.419 63.100 0.085 0.000 0.868 145 P CB 0.214 31.960 31.700 0.077 0.000 0.788 146 N N -1.389 117.332 118.700 0.035 0.000 2.120 146 N HA -0.135 4.576 4.740 -0.048 0.000 0.188 146 N C 1.516 177.021 175.510 -0.009 0.000 1.024 146 N CA 1.971 55.024 53.050 0.006 0.000 0.852 146 N CB -0.891 37.591 38.487 -0.007 0.000 1.003 146 N HN -0.039 nan 8.380 nan 0.000 0.424 147 T N -0.517 114.022 114.554 -0.025 0.000 2.684 147 T HA -0.136 4.185 4.350 -0.048 0.000 0.267 147 T C 1.886 176.581 174.700 -0.008 0.000 1.036 147 T CA 1.358 63.395 62.100 -0.105 0.000 1.148 147 T CB -0.666 68.018 68.868 -0.307 0.000 0.863 147 T HN 0.146 nan 8.240 nan 0.000 0.436 148 V N 1.214 121.222 119.914 0.157 0.000 2.515 148 V HA -0.058 4.033 4.120 -0.048 0.000 0.250 148 V C 2.595 178.728 176.094 0.065 0.000 1.058 148 V CA 1.758 64.195 62.300 0.230 0.000 1.064 148 V CB -0.940 31.025 31.823 0.236 0.000 0.675 148 V HN 0.517 nan 8.190 nan 0.000 0.461 149 A N -0.905 121.935 122.820 0.032 0.000 1.877 149 A HA -0.222 4.069 4.320 -0.048 0.000 0.216 149 A C 2.108 179.669 177.584 -0.038 0.000 1.186 149 A CA 1.710 53.743 52.037 -0.006 0.000 0.620 149 A CB -0.531 18.472 19.000 0.005 0.000 0.822 149 A HN 0.583 nan 8.150 nan 0.000 0.443 150 Q N -0.247 119.534 119.800 -0.032 0.000 2.084 150 Q HA -0.112 4.199 4.340 -0.048 0.000 0.202 150 Q C 2.330 178.309 176.000 -0.035 0.000 0.978 150 Q CA 1.606 57.384 55.803 -0.043 0.000 0.844 150 Q CB -0.834 27.875 28.738 -0.049 0.000 0.898 150 Q HN 0.483 nan 8.270 nan 0.000 0.426 151 V N 1.242 121.148 119.914 -0.012 0.000 2.343 151 V HA -0.229 3.863 4.120 -0.048 0.000 0.247 151 V C 2.415 178.489 176.094 -0.034 0.000 1.051 151 V CA 1.294 63.604 62.300 0.016 0.000 1.036 151 V CB -0.550 31.338 31.823 0.108 0.000 0.654 151 V HN 0.254 nan 8.190 nan 0.000 0.451 152 L N -0.141 121.001 121.223 -0.135 0.000 2.093 152 L HA -0.189 4.122 4.340 -0.048 0.000 0.208 152 L C 2.558 179.235 176.870 -0.321 0.000 1.085 152 L CA 1.774 56.385 54.840 -0.382 0.000 0.755 152 L CB -0.578 41.027 42.059 -0.757 0.000 0.904 152 L HN 0.330 nan 8.230 nan 0.000 0.435 153 K N 0.709 121.013 120.400 -0.159 0.000 2.057 153 K HA -0.207 4.084 4.320 -0.048 0.000 0.207 153 K C 2.107 178.691 176.600 -0.027 0.000 1.049 153 K CA 1.439 57.690 56.287 -0.060 0.000 0.931 153 K CB 0.068 32.543 32.500 -0.042 0.000 0.714 153 K HN 0.186 nan 8.250 nan 0.000 0.440 154 K N 0.471 120.866 120.400 -0.008 0.000 2.097 154 K HA -0.080 4.212 4.320 -0.048 0.000 0.205 154 K C 2.147 178.827 176.600 0.134 0.000 1.050 154 K CA 1.228 57.539 56.287 0.041 0.000 0.938 154 K CB -0.070 32.470 32.500 0.068 0.000 0.718 154 K HN 0.190 nan 8.250 nan 0.000 0.442 155 L N 0.370 121.678 121.223 0.143 0.000 2.141 155 L HA -0.115 4.196 4.340 -0.048 0.000 0.209 155 L C 2.501 179.517 176.870 0.243 0.000 1.094 155 L CA 0.771 55.755 54.840 0.239 0.000 0.763 155 L CB -0.503 41.664 42.059 0.180 0.000 0.908 155 L HN 0.172 nan 8.230 nan 0.000 0.437 156 A N -0.241 122.706 122.820 0.213 0.000 2.019 156 A HA -0.133 4.158 4.320 -0.048 0.000 0.219 156 A C 2.329 179.922 177.584 0.014 0.000 1.164 156 A CA 1.372 53.549 52.037 0.234 0.000 0.644 156 A CB -0.707 18.455 19.000 0.270 0.000 0.805 156 A HN 0.202 nan 8.150 nan 0.000 0.449 157 V N -1.186 118.663 119.914 -0.108 0.000 2.380 157 V HA -0.292 3.799 4.120 -0.048 0.000 0.251 157 V C 2.119 177.944 176.094 -0.449 0.000 1.063 157 V CA 2.179 64.273 62.300 -0.343 0.000 1.055 157 V CB -0.979 30.498 31.823 -0.577 0.000 0.657 157 V HN 0.647 nan 8.190 nan 0.000 0.455 158 F N -0.641 119.256 119.950 -0.088 0.000 2.780 158 F HA 0.132 4.630 4.527 -0.048 0.000 0.299 158 F C 1.164 176.805 175.800 -0.266 0.000 1.146 158 F CA 0.346 58.289 58.000 -0.095 0.000 1.428 158 F CB -0.038 38.947 39.000 -0.023 0.000 1.115 158 F HN 0.098 nan 8.300 nan 0.000 0.583 159 D N 0.804 120.991 120.400 -0.355 0.000 2.517 159 D HA 0.009 4.620 4.640 -0.048 0.000 0.220 159 D C 1.385 177.581 176.300 -0.173 0.000 1.158 159 D CA 0.180 53.767 54.000 -0.690 0.000 0.992 159 D CB 0.403 40.863 40.800 -0.567 0.000 1.058 159 D HN 0.206 nan 8.370 nan 0.000 0.516 160 T N -0.088 114.453 114.554 -0.021 0.000 3.085 160 T HA -0.111 4.211 4.350 -0.048 0.000 0.263 160 T C 1.694 176.497 174.700 0.172 0.000 1.127 160 T CA -0.010 62.131 62.100 0.068 0.000 1.103 160 T CB -0.350 68.575 68.868 0.094 0.000 0.921 160 T HN 0.457 nan 8.240 nan 0.000 0.510 161 W N 2.330 123.658 121.300 0.046 0.000 2.379 161 W HA 0.118 4.749 4.660 -0.049 0.000 0.307 161 W C 2.197 178.829 176.519 0.190 0.000 1.200 161 W CA 0.974 58.390 57.345 0.118 0.000 1.297 161 W CB -0.521 29.024 29.460 0.141 0.000 1.140 161 W HN 0.226 nan 8.180 nan 0.000 0.507 162 S N 0.017 115.700 115.700 -0.027 0.000 2.425 162 S HA -0.049 4.393 4.470 -0.048 0.000 0.225 162 S C 0.858 175.380 174.600 -0.130 0.000 1.024 162 S CA 1.033 59.117 58.200 -0.194 0.000 0.951 162 S CB -0.568 62.592 63.200 -0.067 0.000 0.796 162 S HN 0.169 nan 8.310 nan 0.000 0.498 163 S N 1.410 117.080 115.700 -0.050 0.000 3.405 163 S HA -0.143 4.298 4.470 -0.048 0.000 0.373 163 S C -0.114 174.445 174.600 -0.068 0.000 0.939 163 S CA 0.147 58.317 58.200 -0.050 0.000 1.295 163 S CB -1.645 61.533 63.200 -0.037 0.000 0.919 163 S HN 0.380 nan 8.310 nan 0.000 0.535 164 L N 0.384 121.579 121.223 -0.046 0.000 2.399 164 L HA 0.746 5.058 4.340 -0.048 0.000 0.265 164 L C 0.559 177.393 176.870 -0.060 0.000 1.089 164 L CA -0.627 54.189 54.840 -0.041 0.000 0.802 164 L CB 1.034 43.095 42.059 0.003 0.000 1.180 164 L HN 0.419 nan 8.230 nan 0.000 0.454 165 A N 1.819 124.578 122.820 -0.101 0.000 2.273 165 A HA 0.662 4.953 4.320 -0.048 0.000 0.315 165 A C -0.771 176.774 177.584 -0.065 0.000 1.256 165 A CA -0.442 51.509 52.037 -0.142 0.000 0.851 165 A CB 0.996 19.815 19.000 -0.302 0.000 1.172 165 A HN 0.373 nan 8.150 nan 0.000 0.508 166 V N 3.646 123.556 119.914 -0.006 0.000 2.334 166 V HA 0.290 4.381 4.120 -0.048 0.000 0.281 166 V C -0.459 175.657 176.094 0.037 0.000 1.016 166 V CA -0.355 61.979 62.300 0.055 0.000 0.832 166 V CB 0.917 32.818 31.823 0.131 0.000 0.999 166 V HN 0.955 nan 8.190 nan 0.000 0.439 167 H N 5.101 124.133 119.070 -0.063 0.000 2.511 167 H HA 0.645 5.172 4.556 -0.048 0.000 0.328 167 H C -0.746 174.557 175.328 -0.042 0.000 1.044 167 H CA -0.565 55.440 56.048 -0.073 0.000 1.212 167 H CB 1.260 30.952 29.762 -0.116 0.000 1.428 167 H HN 0.605 nan 8.280 nan 0.000 0.483 168 I N 4.925 125.201 120.570 -0.490 0.000 2.371 168 I HA 0.338 4.480 4.170 -0.048 0.000 0.282 168 I C -0.057 175.807 176.117 -0.421 0.000 1.031 168 I CA -0.804 60.311 61.300 -0.308 0.000 1.180 168 I CB 1.272 39.167 38.000 -0.175 0.000 1.336 168 I HN 0.699 nan 8.210 nan 0.000 0.467 169 A N 8.470 131.154 122.820 -0.227 0.000 2.395 169 A HA 0.570 4.862 4.320 -0.048 0.000 0.286 169 A C 0.219 177.783 177.584 -0.034 0.000 1.193 169 A CA -0.238 51.758 52.037 -0.069 0.000 0.852 169 A CB 0.083 19.143 19.000 0.101 0.000 1.118 169 A HN 0.589 nan 8.150 nan 0.000 0.524 170 M N 1.104 120.688 119.600 -0.026 0.000 2.494 170 M HA 0.301 4.752 4.480 -0.048 0.000 0.300 170 M C 0.255 176.578 176.300 0.038 0.000 1.189 170 M CA -0.302 54.997 55.300 -0.002 0.000 0.982 170 M CB 0.085 32.674 32.600 -0.017 0.000 1.534 170 M HN 0.753 nan 8.290 nan 0.000 0.488 171 D N 0.722 121.145 120.400 0.039 0.000 2.772 171 D HA -0.233 4.378 4.640 -0.048 0.000 0.233 171 D C -0.277 176.072 176.300 0.082 0.000 1.143 171 D CA 1.054 55.086 54.000 0.054 0.000 0.700 171 D CB -1.570 39.260 40.800 0.050 0.000 1.076 171 D HN 0.992 nan 8.370 nan 0.000 0.430 172 N N -1.659 117.099 118.700 0.098 0.000 2.708 172 N HA -0.212 4.499 4.740 -0.048 0.000 0.251 172 N C -0.735 174.897 175.510 0.203 0.000 1.123 172 N CA 1.352 54.496 53.050 0.158 0.000 0.739 172 N CB -0.703 37.867 38.487 0.139 0.000 1.113 172 N HN 0.267 nan 8.380 nan 0.000 0.561 173 T N 0.344 114.997 114.554 0.166 0.000 2.848 173 T HA 0.481 4.802 4.350 -0.048 0.000 0.285 173 T C -0.083 174.736 174.700 0.198 0.000 0.995 173 T CA -0.524 61.686 62.100 0.183 0.000 0.970 173 T CB 2.733 71.683 68.868 0.136 0.000 0.976 173 T HN -0.103 nan 8.240 nan 0.000 0.441 174 V N 3.756 123.815 119.914 0.243 0.000 2.313 174 V HA 0.289 4.380 4.120 -0.048 0.000 0.278 174 V C 0.025 176.257 176.094 0.229 0.000 1.017 174 V CA -0.779 61.681 62.300 0.266 0.000 0.823 174 V CB 1.258 33.291 31.823 0.350 0.000 1.010 174 V HN 0.766 nan 8.190 nan 0.000 0.443 175 V N 6.899 126.923 119.914 0.184 0.000 2.356 175 V HA 0.158 4.250 4.120 -0.048 0.000 0.258 175 V C 1.369 177.519 176.094 0.095 0.000 1.065 175 V CA 0.000 62.376 62.300 0.126 0.000 0.935 175 V CB 0.701 32.587 31.823 0.104 0.000 1.061 175 V HN 0.877 nan 8.190 nan 0.000 0.484 176 M N 2.557 122.263 119.600 0.176 0.000 2.149 176 M HA -0.193 4.259 4.480 -0.048 0.000 0.261 176 M C 2.439 178.826 176.300 0.146 0.000 1.064 176 M CA 2.416 57.879 55.300 0.270 0.000 1.102 176 M CB -0.377 32.401 32.600 0.297 0.000 1.369 176 M HN 0.880 nan 8.290 nan 0.000 0.408 177 E N 1.165 121.417 120.200 0.087 0.000 2.077 177 E HA -0.211 4.110 4.350 -0.048 0.000 0.193 177 E C 1.603 178.193 176.600 -0.016 0.000 0.989 177 E CA 1.768 58.196 56.400 0.046 0.000 0.800 177 E CB -0.978 28.747 29.700 0.042 0.000 0.746 177 E HN 0.750 nan 8.360 nan 0.000 0.452 178 E N -0.119 120.057 120.200 -0.040 0.000 2.077 178 E HA -0.081 4.240 4.350 -0.048 0.000 0.193 178 E C 2.321 178.790 176.600 -0.219 0.000 0.989 178 E CA 1.156 57.506 56.400 -0.084 0.000 0.800 178 E CB -0.278 29.411 29.700 -0.018 0.000 0.746 178 E HN 0.586 nan 8.360 nan 0.000 0.452 179 I N 1.016 121.369 120.570 -0.362 0.000 2.179 179 I HA -0.291 3.851 4.170 -0.048 0.000 0.242 179 I C 2.559 178.379 176.117 -0.494 0.000 1.088 179 I CA 1.262 62.232 61.300 -0.550 0.000 1.357 179 I CB -0.249 37.367 38.000 -0.640 0.000 1.051 179 I HN 0.043 nan 8.210 nan 0.000 0.409 180 R N 0.467 120.797 120.500 -0.283 0.000 2.096 180 R HA -0.185 4.126 4.340 -0.048 0.000 0.235 180 R C 2.713 178.888 176.300 -0.209 0.000 1.127 180 R CA 1.745 57.749 56.100 -0.160 0.000 0.968 180 R CB -0.654 29.709 30.300 0.104 0.000 0.861 180 R HN 0.388 nan 8.270 nan 0.000 0.440 181 R N 1.176 121.581 120.500 -0.157 0.000 2.096 181 R HA -0.074 4.238 4.340 -0.048 0.000 0.235 181 R C 2.105 178.291 176.300 -0.190 0.000 1.127 181 R CA 1.579 57.602 56.100 -0.129 0.000 0.968 181 R CB -1.267 28.985 30.300 -0.080 0.000 0.861 181 R HN 0.193 nan 8.270 nan 0.000 0.440 182 L N 0.051 121.123 121.223 -0.252 0.000 2.027 182 L HA -0.044 4.267 4.340 -0.048 0.000 0.206 182 L C 2.433 179.075 176.870 -0.380 0.000 1.074 182 L CA 1.917 56.600 54.840 -0.262 0.000 0.745 182 L CB -0.568 41.350 42.059 -0.235 0.000 0.898 182 L HN 0.444 nan 8.230 nan 0.000 0.433 183 C N -0.345 118.572 119.300 -0.637 0.000 2.432 183 C HA -0.034 4.397 4.460 -0.048 0.000 0.282 183 C C 2.452 177.071 174.990 -0.619 0.000 1.388 183 C CA 0.464 58.919 59.018 -0.939 0.000 1.777 183 C CB -1.315 25.136 27.740 -2.149 0.000 1.882 183 C HN 0.454 nan 8.230 nan 0.000 0.520 184 R N 0.421 120.696 120.500 -0.376 0.000 2.334 184 R HA 0.141 4.452 4.340 -0.048 0.000 0.220 184 R C 0.736 176.963 176.300 -0.122 0.000 0.917 184 R CA 0.390 56.397 56.100 -0.154 0.000 1.073 184 R CB -0.248 30.021 30.300 -0.050 0.000 1.056 184 R HN 0.531 nan 8.270 nan 0.000 0.506 185 T N 0.477 114.934 114.554 -0.162 0.000 2.744 185 T HA 0.546 4.867 4.350 -0.048 0.000 0.291 185 T C 0.596 175.232 174.700 -0.106 0.000 0.957 185 T CA 0.306 62.337 62.100 -0.115 0.000 1.002 185 T CB 0.467 69.264 68.868 -0.118 0.000 0.919 185 T HN 0.352 nan 8.240 nan 0.000 0.468 219 W N 4.197 125.467 121.300 -0.051 0.000 3.544 219 W HA 0.349 4.980 4.660 -0.048 0.000 0.326 219 W C -1.475 174.992 176.519 -0.087 0.000 1.137 219 W CA -0.324 56.976 57.345 -0.076 0.000 1.252 219 W CB 2.066 31.478 29.460 -0.079 0.000 1.302 219 W HN 0.215 nan 8.180 nan 0.000 0.467 220 R N 5.145 125.438 120.500 -0.346 0.000 2.347 220 R HA 0.253 4.564 4.340 -0.048 0.000 0.304 220 R C -2.027 174.110 176.300 -0.271 0.000 1.072 220 R CA -1.302 54.645 56.100 -0.256 0.000 0.980 220 R CB 0.594 30.722 30.300 -0.286 0.000 0.986 220 R HN 0.020 nan 8.270 nan 0.000 0.448 221 P HA -0.140 nan 4.420 nan 0.000 0.261 221 P C -1.017 176.216 177.300 -0.112 0.000 1.173 221 P CA 0.162 63.244 63.100 -0.029 0.000 0.760 221 P CB 0.448 32.196 31.700 0.081 0.000 0.783 222 L N 5.669 126.789 121.223 -0.173 0.000 2.295 222 L HA 0.396 4.708 4.340 -0.048 0.000 0.285 222 L C -0.947 175.903 176.870 -0.033 0.000 1.035 222 L CA -0.268 54.478 54.840 -0.156 0.000 0.806 222 L CB 1.379 43.329 42.059 -0.182 0.000 1.214 222 L HN 0.040 nan 8.230 nan 0.000 0.426 223 V N 6.655 126.588 119.914 0.032 0.000 2.313 223 V HA 0.346 4.438 4.120 -0.048 0.000 0.278 223 V C -0.395 175.727 176.094 0.047 0.000 1.017 223 V CA -0.508 61.845 62.300 0.088 0.000 0.823 223 V CB 1.145 32.989 31.823 0.036 0.000 1.010 223 V HN 0.656 nan 8.190 nan 0.000 0.443 224 L N 7.502 128.738 121.223 0.022 0.000 2.265 224 L HA 0.620 4.931 4.340 -0.048 0.000 0.289 224 L C -0.727 176.149 176.870 0.009 0.000 1.033 224 L CA 0.222 55.065 54.840 0.006 0.000 0.814 224 L CB 0.953 42.947 42.059 -0.107 0.000 1.203 224 L HN 0.500 nan 8.230 nan 0.000 0.423 225 L N 6.740 127.967 121.223 0.008 0.000 2.333 225 L HA 0.547 4.858 4.340 -0.048 0.000 0.280 225 L C -0.709 176.140 176.870 -0.036 0.000 1.004 225 L CA -0.487 54.343 54.840 -0.017 0.000 0.820 225 L CB 1.835 43.899 42.059 0.008 0.000 1.247 225 L HN 0.551 nan 8.230 nan 0.000 0.416 226 I N 4.426 124.966 120.570 -0.050 0.000 2.464 226 I HA 0.314 4.455 4.170 -0.048 0.000 0.277 226 I C -2.421 173.685 176.117 -0.017 0.000 1.040 226 I CA -1.794 59.472 61.300 -0.057 0.000 1.153 226 I CB 1.632 39.537 38.000 -0.160 0.000 1.274 226 I HN 0.263 nan 8.210 nan 0.000 0.469 227 P HA 0.383 nan 4.420 nan 0.000 0.276 227 P C -0.827 176.487 177.300 0.024 0.000 1.235 227 P CA 0.033 63.140 63.100 0.012 0.000 0.772 227 P CB 0.816 32.518 31.700 0.005 0.000 0.871 228 L N 2.820 124.059 121.223 0.026 0.000 2.327 228 L HA 0.719 5.030 4.340 -0.048 0.000 0.258 228 L C 0.133 177.001 176.870 -0.004 0.000 1.024 228 L CA -1.011 53.838 54.840 0.016 0.000 0.825 228 L CB 2.319 44.388 42.059 0.017 0.000 1.386 228 L HN 0.090 nan 8.230 nan 0.000 0.417 229 R N 1.312 121.796 120.500 -0.026 0.000 2.607 229 R HA 0.403 4.714 4.340 -0.048 0.000 0.278 229 R C -0.982 175.275 176.300 -0.072 0.000 1.637 229 R CA -0.176 55.910 56.100 -0.024 0.000 1.325 229 R CB 0.107 30.410 30.300 0.004 0.000 1.211 229 R HN 0.610 nan 8.270 nan 0.000 0.565 230 L N 2.491 123.635 121.223 -0.131 0.000 2.873 230 L HA 0.472 4.783 4.340 -0.048 0.000 0.252 230 L C 0.677 177.531 176.870 -0.025 0.000 1.266 230 L CA 0.290 54.974 54.840 -0.260 0.000 1.111 230 L CB -0.445 41.389 42.059 -0.375 0.000 1.440 230 L HN 0.817 nan 8.230 nan 0.000 0.427 231 G N -1.334 107.482 108.800 0.026 0.000 2.359 231 G HA2 0.022 3.953 3.960 -0.048 0.000 0.314 231 G HA3 0.022 3.953 3.960 -0.048 0.000 0.314 231 G C -0.176 174.753 174.900 0.050 0.000 1.364 231 G CA -0.884 44.261 45.100 0.074 0.000 0.978 231 G HN -0.045 nan 8.290 nan 0.000 0.615 232 L N -0.367 120.887 121.223 0.052 0.000 2.130 232 L HA 0.164 4.475 4.340 -0.048 0.000 0.200 232 L C 2.877 179.772 176.870 0.042 0.000 1.075 232 L CA 2.095 56.961 54.840 0.043 0.000 0.768 232 L CB -0.352 41.731 42.059 0.040 0.000 0.933 232 L HN 0.854 nan 8.230 nan 0.000 0.451 233 T N -6.124 108.456 114.554 0.043 0.000 2.954 233 T HA 0.228 4.549 4.350 -0.048 0.000 0.252 233 T C 0.378 175.104 174.700 0.043 0.000 0.983 233 T CA -0.377 61.748 62.100 0.042 0.000 0.941 233 T CB 0.507 69.398 68.868 0.039 0.000 1.141 233 T HN 0.015 nan 8.240 nan 0.000 0.500 234 D N 0.483 120.911 120.400 0.047 0.000 2.552 234 D HA 0.476 5.087 4.640 -0.048 0.000 0.239 234 D C -0.909 175.430 176.300 0.064 0.000 1.139 234 D CA -0.710 53.319 54.000 0.049 0.000 0.914 234 D CB 2.475 43.302 40.800 0.045 0.000 1.461 234 D HN 0.173 nan 8.370 nan 0.000 0.462 235 I N 1.601 122.212 120.570 0.068 0.000 2.342 235 I HA 0.059 4.200 4.170 -0.048 0.000 0.291 235 I C 0.820 177.027 176.117 0.150 0.000 1.010 235 I CA -0.521 60.846 61.300 0.111 0.000 1.308 235 I CB 0.690 38.740 38.000 0.082 0.000 1.400 235 I HN 0.136 nan 8.210 nan 0.000 0.488 236 N N 4.931 123.778 118.700 0.246 0.000 2.454 236 N HA -0.113 4.598 4.740 -0.048 0.000 0.260 236 N C 1.034 176.583 175.510 0.065 0.000 1.218 236 N CA 0.289 53.414 53.050 0.126 0.000 0.904 236 N CB 1.067 39.587 38.487 0.055 0.000 1.065 236 N HN 0.587 nan 8.380 nan 0.000 0.462 237 E N 4.148 124.351 120.200 0.004 0.000 2.233 237 E HA -0.192 4.129 4.350 -0.048 0.000 0.199 237 E C 1.458 178.023 176.600 -0.059 0.000 1.004 237 E CA 1.838 58.230 56.400 -0.013 0.000 0.819 237 E CB -0.277 29.410 29.700 -0.022 0.000 0.738 237 E HN 0.662 nan 8.360 nan 0.000 0.478 238 A N -0.733 121.989 122.820 -0.163 0.000 2.070 238 A HA -0.152 4.139 4.320 -0.048 0.000 0.220 238 A C 1.691 179.115 177.584 -0.267 0.000 1.159 238 A CA 1.424 53.299 52.037 -0.270 0.000 0.656 238 A CB -0.740 18.003 19.000 -0.428 0.000 0.800 238 A HN 0.508 nan 8.150 nan 0.000 0.453 239 Y N -1.411 118.876 120.300 -0.021 0.000 2.510 239 Y HA 0.027 4.548 4.550 -0.048 0.000 0.273 239 Y C 2.254 178.141 175.900 -0.022 0.000 1.119 239 Y CA 0.267 58.355 58.100 -0.021 0.000 1.286 239 Y CB -0.013 38.443 38.460 -0.006 0.000 1.061 239 Y HN 0.082 nan 8.280 nan 0.000 0.542 240 V N 0.313 120.289 119.914 0.104 0.000 2.250 240 V HA -0.341 3.750 4.120 -0.048 0.000 0.250 240 V C 2.196 178.292 176.094 0.003 0.000 1.060 240 V CA 2.346 64.667 62.300 0.036 0.000 1.030 240 V CB -0.436 31.387 31.823 0.000 0.000 0.643 240 V HN 0.288 nan 8.190 nan 0.000 0.445 241 E N -0.004 120.203 120.200 0.012 0.000 2.106 241 E HA -0.139 4.183 4.350 -0.048 0.000 0.192 241 E C 2.286 178.958 176.600 0.120 0.000 0.984 241 E CA 1.607 58.033 56.400 0.043 0.000 0.806 241 E CB -0.450 29.281 29.700 0.052 0.000 0.750 241 E HN 0.665 nan 8.360 nan 0.000 0.458 242 T N 0.807 115.407 114.554 0.076 0.000 2.746 242 T HA -0.147 4.174 4.350 -0.048 0.000 0.267 242 T C 1.720 176.482 174.700 0.103 0.000 1.039 242 T CA 1.110 63.252 62.100 0.069 0.000 1.142 242 T CB -0.299 68.591 68.868 0.038 0.000 0.866 242 T HN 0.101 nan 8.240 nan 0.000 0.444 243 L N 1.297 122.573 121.223 0.090 0.000 2.017 243 L HA -0.035 4.276 4.340 -0.048 0.000 0.208 243 L C 2.224 179.156 176.870 0.105 0.000 1.073 243 L CA 1.822 56.713 54.840 0.085 0.000 0.745 243 L CB -0.506 41.600 42.059 0.079 0.000 0.894 243 L HN 0.076 nan 8.230 nan 0.000 0.432 244 K N -1.308 119.078 120.400 -0.023 0.000 2.074 244 K HA -0.205 4.086 4.320 -0.048 0.000 0.209 244 K C 2.103 178.658 176.600 -0.075 0.000 1.048 244 K CA 1.647 57.776 56.287 -0.263 0.000 0.926 244 K CB -0.424 31.634 32.500 -0.736 0.000 0.713 244 K HN 0.516 nan 8.250 nan 0.000 0.444 245 H N -0.426 118.626 119.070 -0.030 0.000 2.521 245 H HA -0.053 4.475 4.556 -0.047 0.000 0.286 245 H C 2.011 177.374 175.328 0.059 0.000 1.034 245 H CA 0.784 56.811 56.048 -0.036 0.000 1.278 245 H CB -0.069 29.652 29.762 -0.068 0.000 1.386 245 H HN 0.279 nan 8.280 nan 0.000 0.567 246 C N 0.082 119.486 119.300 0.174 0.000 2.437 246 C HA -0.077 4.354 4.460 -0.048 0.000 0.283 246 C C 2.204 177.235 174.990 0.069 0.000 1.424 246 C CA 0.460 59.603 59.018 0.208 0.000 1.782 246 C CB -1.461 26.308 27.740 0.048 0.000 1.833 246 C HN 0.383 nan 8.230 nan 0.000 0.532 247 F N -0.551 119.507 119.950 0.179 0.000 2.749 247 F HA 0.224 4.723 4.527 -0.046 0.000 0.300 247 F C 1.956 177.823 175.800 0.113 0.000 1.103 247 F CA 0.401 58.519 58.000 0.198 0.000 1.342 247 F CB -0.305 38.864 39.000 0.283 0.000 1.098 247 F HN 0.093 nan 8.300 nan 0.000 0.586 248 M N -0.388 119.229 119.600 0.029 0.000 2.431 248 M HA 0.199 4.650 4.480 -0.048 0.000 0.237 248 M C -0.028 176.259 176.300 -0.022 0.000 1.130 248 M CA 0.375 55.424 55.300 -0.419 0.000 1.002 248 M CB 0.011 31.988 32.600 -1.037 0.000 1.524 248 M HN -0.040 nan 8.290 nan 0.000 0.482 249 M N 0.069 119.790 119.600 0.202 0.000 2.367 249 M HA 0.268 4.720 4.480 -0.048 0.000 0.339 249 M C -1.628 174.863 176.300 0.318 0.000 1.177 249 M CA -1.855 53.603 55.300 0.264 0.000 1.068 249 M CB 0.912 33.720 32.600 0.347 0.000 1.602 249 M HN -0.249 nan 8.290 nan 0.000 0.457 250 P HA -0.157 nan 4.420 nan 0.000 0.218 250 P C 0.451 177.932 177.300 0.301 0.000 1.148 250 P CA 1.300 64.557 63.100 0.261 0.000 0.822 250 P CB 0.187 32.006 31.700 0.199 0.000 0.784 251 Q N -1.225 118.788 119.800 0.355 0.000 2.403 251 Q HA 0.106 4.417 4.340 -0.048 0.000 0.203 251 Q C 0.327 176.623 176.000 0.494 0.000 0.932 251 Q CA 0.219 56.260 55.803 0.396 0.000 0.945 251 Q CB -0.552 28.397 28.738 0.352 0.000 1.045 251 Q HN 0.081 nan 8.270 nan 0.000 0.511 252 S N 0.786 116.778 115.700 0.487 0.000 2.546 252 S HA 0.037 4.478 4.470 -0.048 0.000 0.290 252 S C 0.655 175.391 174.600 0.227 0.000 1.262 252 S CA 0.111 58.528 58.200 0.362 0.000 1.083 252 S CB 0.295 63.704 63.200 0.348 0.000 0.859 252 S HN 0.351 nan 8.310 nan 0.000 0.495 253 L N 2.865 124.132 121.223 0.074 0.000 2.616 253 L HA 0.295 4.606 4.340 -0.048 0.000 0.229 253 L C 1.330 178.335 176.870 0.224 0.000 1.110 253 L CA 0.233 55.154 54.840 0.136 0.000 0.884 253 L CB -0.593 41.503 42.059 0.061 0.000 1.115 253 L HN 0.971 nan 8.230 nan 0.000 0.481 254 G N 0.128 108.981 108.800 0.088 0.000 2.548 254 G HA2 -0.131 3.800 3.960 -0.048 0.000 0.208 254 G HA3 -0.131 3.800 3.960 -0.048 0.000 0.208 254 G C -0.996 173.956 174.900 0.087 0.000 1.308 254 G CA -0.526 44.690 45.100 0.194 0.000 0.924 254 G HN -0.135 nan 8.290 nan 0.000 0.540 255 V N 0.576 120.699 119.914 0.349 0.000 2.841 255 V HA 0.704 4.795 4.120 -0.048 0.000 0.310 255 V C 0.422 176.838 176.094 0.537 0.000 1.090 255 V CA -0.175 62.319 62.300 0.322 0.000 0.930 255 V CB 1.720 33.704 31.823 0.269 0.000 1.014 255 V HN 1.264 nan 8.190 nan 0.000 0.425 256 I N 0.973 121.765 120.570 0.371 0.000 2.493 256 I HA 1.063 5.205 4.170 -0.048 0.000 0.298 256 I C 0.366 176.669 176.117 0.311 0.000 0.998 256 I CA -0.127 61.372 61.300 0.332 0.000 1.137 256 I CB 1.787 39.897 38.000 0.183 0.000 1.310 256 I HN 0.816 nan 8.210 nan 0.000 0.445 257 G N 3.000 111.992 108.800 0.320 0.000 2.566 257 G HA2 0.630 4.561 3.960 -0.048 0.000 0.138 257 G HA3 0.630 4.561 3.960 -0.048 0.000 0.138 257 G C -0.556 174.487 174.900 0.239 0.000 1.133 257 G CA -0.019 45.246 45.100 0.275 0.000 1.037 257 G HN 1.424 nan 8.290 nan 0.000 0.491 258 G N -1.147 107.828 108.800 0.291 0.000 2.343 258 G HA2 0.482 4.413 3.960 -0.048 0.000 0.289 258 G HA3 0.482 4.413 3.960 -0.048 0.000 0.289 258 G C -1.402 173.534 174.900 0.060 0.000 1.295 258 G CA -0.300 44.851 45.100 0.085 0.000 0.869 258 G HN 0.587 nan 8.290 nan 0.000 0.522 259 K N 0.319 120.684 120.400 -0.058 0.000 2.109 259 K HA 0.506 4.797 4.320 -0.048 0.000 0.243 259 K C -2.438 174.156 176.600 -0.010 0.000 1.006 259 K CA -1.510 54.786 56.287 0.016 0.000 0.917 259 K CB 1.129 33.661 32.500 0.053 0.000 1.081 259 K HN 0.133 nan 8.250 nan 0.000 0.468 260 P HA 0.030 nan 4.420 nan 0.000 0.263 260 P C -0.969 176.361 177.300 0.050 0.000 1.195 260 P CA 0.527 63.659 63.100 0.054 0.000 0.762 260 P CB 0.195 31.938 31.700 0.071 0.000 0.799 261 N N 1.163 119.896 118.700 0.056 0.000 2.780 261 N HA -0.179 4.532 4.740 -0.048 0.000 0.248 261 N C -0.587 174.872 175.510 -0.084 0.000 1.102 261 N CA 1.869 54.940 53.050 0.035 0.000 0.697 261 N CB -1.954 36.620 38.487 0.146 0.000 1.028 261 N HN 0.604 nan 8.380 nan 0.000 0.554 262 S N -1.554 114.037 115.700 -0.181 0.000 2.317 262 S HA 0.689 5.131 4.470 -0.048 0.000 0.208 262 S C -0.020 174.222 174.600 -0.596 0.000 0.849 262 S CA -0.122 57.901 58.200 -0.296 0.000 1.042 262 S CB 0.050 63.145 63.200 -0.175 0.000 1.316 262 S HN 0.708 nan 8.310 nan 0.000 0.386 263 A N 3.049 125.590 122.820 -0.464 0.000 2.371 263 A HA 0.843 5.134 4.320 -0.048 0.000 0.257 263 A C -0.115 177.157 177.584 -0.521 0.000 1.089 263 A CA -0.056 51.725 52.037 -0.425 0.000 0.794 263 A CB 0.228 19.101 19.000 -0.213 0.000 1.029 263 A HN 0.814 nan 8.150 nan 0.000 0.488 264 H N -0.645 118.233 119.070 -0.319 0.000 2.985 264 H HA 0.357 4.886 4.556 -0.046 0.000 0.360 264 H C -1.814 173.253 175.328 -0.434 0.000 1.221 264 H CA -0.565 55.176 56.048 -0.511 0.000 1.121 264 H CB 1.270 30.308 29.762 -1.206 0.000 1.854 264 H HN 0.637 nan 8.280 nan 0.000 0.551 265 Y N 2.241 122.410 120.300 -0.218 0.000 2.491 265 Y HA 0.338 4.859 4.550 -0.048 0.000 0.334 265 Y C -1.326 174.541 175.900 -0.054 0.000 0.969 265 Y CA -1.671 56.384 58.100 -0.075 0.000 1.241 265 Y CB -0.450 38.042 38.460 0.052 0.000 1.105 265 Y HN 0.364 nan 8.280 nan 0.000 0.503 266 F N 7.537 127.607 119.950 0.199 0.000 2.445 266 F HA 0.215 4.713 4.527 -0.048 0.000 0.359 266 F C 1.362 177.156 175.800 -0.009 0.000 1.101 266 F CA -0.310 57.776 58.000 0.142 0.000 1.177 266 F CB 0.752 39.943 39.000 0.318 0.000 1.110 266 F HN 0.572 nan 8.300 nan 0.000 0.522 267 I N -0.164 120.397 120.570 -0.016 0.000 4.018 267 I HA 0.657 4.798 4.170 -0.048 0.000 0.337 267 I C 0.733 176.905 176.117 0.093 0.000 1.327 267 I CA 0.092 61.367 61.300 -0.042 0.000 1.100 267 I CB 0.056 37.923 38.000 -0.222 0.000 1.025 267 I HN 0.629 nan 8.210 nan 0.000 0.396 268 G N 1.143 109.799 108.800 -0.240 0.000 2.356 268 G HA2 0.382 4.314 3.960 -0.048 0.000 0.281 268 G HA3 0.382 4.314 3.960 -0.048 0.000 0.281 268 G C -1.911 172.728 174.900 -0.436 0.000 1.246 268 G CA -0.088 44.758 45.100 -0.424 0.000 0.889 268 G HN 0.440 nan 8.290 nan 0.000 0.486 269 Y N -2.594 117.560 120.300 -0.243 0.000 2.702 269 Y HA 0.759 5.282 4.550 -0.046 0.000 0.336 269 Y C -1.762 174.157 175.900 0.031 0.000 1.203 269 Y CA -1.254 56.762 58.100 -0.138 0.000 1.072 269 Y CB 1.608 39.943 38.460 -0.209 0.000 1.327 269 Y HN 1.341 nan 8.280 nan 0.000 0.456 270 V N 3.453 123.402 119.914 0.059 0.000 2.567 270 V HA 0.729 4.821 4.120 -0.048 0.000 0.298 270 V C 0.361 176.525 176.094 0.116 0.000 1.047 270 V CA 0.436 62.727 62.300 -0.015 0.000 0.880 270 V CB 0.759 32.545 31.823 -0.062 0.000 1.009 270 V HN 2.191 nan 8.190 nan 0.000 0.429 271 G N 6.486 115.400 108.800 0.191 0.000 2.596 271 G HA2 -0.255 3.676 3.960 -0.048 0.000 0.304 271 G HA3 -0.255 3.676 3.960 -0.048 0.000 0.304 271 G C 0.322 175.326 174.900 0.174 0.000 1.189 271 G CA 0.683 45.878 45.100 0.158 0.000 0.986 271 G HN 0.912 nan 8.290 nan 0.000 0.548 272 E N 2.861 123.109 120.200 0.080 0.000 2.451 272 E HA 0.269 4.590 4.350 -0.048 0.000 0.194 272 E C 0.409 177.032 176.600 0.038 0.000 1.027 272 E CA 0.357 56.783 56.400 0.044 0.000 0.914 272 E CB 0.373 30.085 29.700 0.021 0.000 1.054 272 E HN 0.688 nan 8.360 nan 0.000 0.461 273 E N 0.600 120.838 120.200 0.063 0.000 2.222 273 E HA 0.410 4.732 4.350 -0.048 0.000 0.267 273 E C -0.341 176.316 176.600 0.095 0.000 0.884 273 E CA -0.592 55.841 56.400 0.055 0.000 0.764 273 E CB 2.312 32.015 29.700 0.005 0.000 1.169 273 E HN -0.029 nan 8.360 nan 0.000 0.413 274 L N 2.917 124.201 121.223 0.102 0.000 2.395 274 L HA 0.337 4.648 4.340 -0.048 0.000 0.269 274 L C -0.171 176.842 176.870 0.238 0.000 1.133 274 L CA -0.672 54.239 54.840 0.119 0.000 0.812 274 L CB 0.511 42.602 42.059 0.054 0.000 1.125 274 L HN 0.378 nan 8.230 nan 0.000 0.452 275 I N 2.652 123.326 120.570 0.173 0.000 2.412 275 I HA 0.403 4.544 4.170 -0.048 0.000 0.296 275 I C -0.382 175.843 176.117 0.179 0.000 0.987 275 I CA -0.412 60.949 61.300 0.101 0.000 1.180 275 I CB 1.315 39.329 38.000 0.024 0.000 1.340 275 I HN 0.501 nan 8.210 nan 0.000 0.455 276 Y N 4.757 125.028 120.300 -0.049 0.000 2.670 276 Y HA 0.727 5.251 4.550 -0.044 0.000 0.334 276 Y C -1.846 173.920 175.900 -0.224 0.000 1.185 276 Y CA -1.422 56.570 58.100 -0.180 0.000 1.053 276 Y CB 1.208 39.459 38.460 -0.348 0.000 1.298 276 Y HN 0.274 nan 8.280 nan 0.000 0.459 277 L N 2.384 123.614 121.223 0.011 0.000 2.322 277 L HA 0.417 4.728 4.340 -0.048 0.000 0.281 277 L C -1.106 175.921 176.870 0.262 0.000 1.014 277 L CA -0.698 54.151 54.840 0.016 0.000 0.815 277 L CB 1.608 43.735 42.059 0.114 0.000 1.247 277 L HN 0.670 nan 8.230 nan 0.000 0.421 278 D N 5.001 125.568 120.400 0.278 0.000 2.303 278 D HA 0.264 4.875 4.640 -0.048 0.000 0.236 278 D C -1.758 174.737 176.300 0.326 0.000 1.068 278 D CA -1.870 52.321 54.000 0.318 0.000 0.830 278 D CB 2.295 43.234 40.800 0.231 0.000 1.109 278 D HN 0.230 nan 8.370 nan 0.000 0.496 279 P HA 0.071 nan 4.420 nan 0.000 0.240 279 P C 0.350 177.307 177.300 -0.573 0.000 1.190 279 P CA 0.005 62.956 63.100 -0.248 0.000 0.781 279 P CB 0.230 31.753 31.700 -0.296 0.000 0.931 280 A N 0.371 122.946 122.820 -0.408 0.000 3.004 280 A HA 0.271 4.563 4.320 -0.048 0.000 0.252 280 A C 0.018 177.532 177.584 -0.116 0.000 1.802 280 A CA 0.517 52.295 52.037 -0.432 0.000 1.424 280 A CB -1.331 17.612 19.000 -0.095 0.000 1.005 280 A HN 0.089 nan 8.150 nan 0.000 0.631 281 T N 0.641 115.103 114.554 -0.153 0.000 3.011 281 T HA 0.312 4.633 4.350 -0.048 0.000 0.303 281 T C -0.331 174.370 174.700 0.001 0.000 0.997 281 T CA -0.295 61.800 62.100 -0.008 0.000 1.007 281 T CB 1.373 70.242 68.868 0.001 0.000 1.017 281 T HN 0.229 nan 8.240 nan 0.000 0.443 282 T N 5.003 119.610 114.554 0.088 0.000 2.749 282 T HA 0.387 4.708 4.350 -0.048 0.000 0.295 282 T C -0.033 174.655 174.700 -0.020 0.000 0.936 282 T CA -0.479 61.658 62.100 0.062 0.000 1.060 282 T CB 0.538 69.431 68.868 0.043 0.000 0.904 282 T HN 0.468 nan 8.240 nan 0.000 0.500 283 Q N 3.099 122.862 119.800 -0.061 0.000 2.387 283 Q HA 0.395 4.707 4.340 -0.048 0.000 0.273 283 Q C -2.670 173.299 176.000 -0.052 0.000 1.089 283 Q CA -2.593 53.160 55.803 -0.084 0.000 0.824 283 Q CB 1.748 30.378 28.738 -0.180 0.000 1.367 283 Q HN 0.316 nan 8.270 nan 0.000 0.443 284 P HA -0.002 nan 4.420 nan 0.000 0.268 284 P C -1.030 176.285 177.300 0.025 0.000 1.205 284 P CA 0.116 63.212 63.100 -0.007 0.000 0.771 284 P CB 0.485 32.185 31.700 0.001 0.000 0.858 285 A N 3.547 126.414 122.820 0.078 0.000 2.531 285 A HA 0.086 4.377 4.320 -0.048 0.000 0.236 285 A C 0.372 178.037 177.584 0.134 0.000 1.062 285 A CA -0.134 52.000 52.037 0.162 0.000 0.760 285 A CB -0.189 18.951 19.000 0.234 0.000 0.995 285 A HN 0.472 nan 8.150 nan 0.000 0.501 286 V N 1.826 121.853 119.914 0.189 0.000 2.585 286 V HA 0.494 4.585 4.120 -0.048 0.000 0.296 286 V C 0.598 176.786 176.094 0.157 0.000 1.035 286 V CA 0.968 63.386 62.300 0.198 0.000 1.084 286 V CB 0.586 32.630 31.823 0.368 0.000 0.953 286 V HN 1.197 nan 8.190 nan 0.000 0.483 287 E N 6.746 127.019 120.200 0.122 0.000 2.183 287 E HA 0.633 4.954 4.350 -0.048 0.000 0.250 287 E C -2.130 174.522 176.600 0.086 0.000 0.901 287 E CA -1.523 54.931 56.400 0.090 0.000 0.741 287 E CB 0.736 30.477 29.700 0.068 0.000 1.182 287 E HN 0.894 nan 8.360 nan 0.000 0.425 295 P HA 0.328 nan 4.420 nan 0.000 0.261 295 P C -0.463 177.109 177.300 0.453 0.000 1.203 295 P CA 0.798 64.094 63.100 0.328 0.000 0.767 295 P CB 0.790 32.630 31.700 0.233 0.000 0.785 296 D N 1.440 122.175 120.400 0.558 0.000 2.402 296 D HA 0.017 4.628 4.640 -0.048 0.000 0.216 296 D C 1.395 178.066 176.300 0.619 0.000 1.128 296 D CA 0.191 54.605 54.000 0.690 0.000 0.833 296 D CB -0.485 40.769 40.800 0.755 0.000 0.971 296 D HN 0.355 nan 8.370 nan 0.000 0.503 297 E N 1.126 121.612 120.200 0.478 0.000 2.153 297 E HA -0.197 4.124 4.350 -0.048 0.000 0.194 297 E C 1.920 178.661 176.600 0.235 0.000 0.988 297 E CA 1.514 58.148 56.400 0.390 0.000 0.811 297 E CB -1.053 28.834 29.700 0.312 0.000 0.746 297 E HN 0.442 nan 8.360 nan 0.000 0.466 298 S N -1.168 114.587 115.700 0.092 0.000 2.561 298 S HA 0.157 4.598 4.470 -0.048 0.000 0.225 298 S C 1.097 175.482 174.600 -0.359 0.000 0.977 298 S CA 0.441 58.552 58.200 -0.149 0.000 0.926 298 S CB -0.541 62.447 63.200 -0.354 0.000 0.769 298 S HN 0.443 nan 8.310 nan 0.000 0.533 299 F N 1.469 121.410 119.950 -0.015 0.000 2.647 299 F HA 0.425 4.923 4.527 -0.048 0.000 0.300 299 F C 0.779 176.255 175.800 -0.540 0.000 1.106 299 F CA -0.545 57.281 58.000 -0.290 0.000 1.313 299 F CB 0.243 39.025 39.000 -0.362 0.000 1.007 299 F HN 0.266 nan 8.300 nan 0.000 0.536 300 H N -0.619 118.482 119.070 0.051 0.000 2.840 300 H HA 0.210 4.737 4.556 -0.047 0.000 0.340 300 H C -0.960 174.284 175.328 -0.140 0.000 1.004 300 H CA -0.908 55.019 56.048 -0.202 0.000 1.288 300 H CB 1.922 31.201 29.762 -0.804 0.000 1.607 300 H HN -0.039 nan 8.280 nan 0.000 0.522 301 C N 4.907 124.000 119.300 -0.345 0.000 2.158 301 C HA 0.146 4.577 4.460 -0.048 0.000 0.350 301 C C 0.795 175.503 174.990 -0.471 0.000 1.064 301 C CA -0.371 58.176 59.018 -0.786 0.000 1.507 301 C CB -1.341 25.514 27.740 -1.475 0.000 1.934 301 C HN 0.706 nan 8.230 nan 0.000 0.479 302 Q N 5.186 124.701 119.800 -0.475 0.000 3.254 302 Q HA 0.264 4.576 4.340 -0.048 0.000 0.315 302 Q C -0.277 175.170 176.000 -0.922 0.000 1.405 302 Q CA 0.526 56.016 55.803 -0.523 0.000 0.966 302 Q CB -0.091 28.448 28.738 -0.333 0.000 1.706 302 Q HN 0.777 nan 8.270 nan 0.000 0.525 303 H N -0.217 118.661 119.070 -0.320 0.000 3.037 303 H HA 0.303 4.828 4.556 -0.052 0.000 0.355 303 H C -2.633 172.409 175.328 -0.476 0.000 1.263 303 H CA -2.103 53.728 56.048 -0.361 0.000 1.129 303 H CB 1.451 31.015 29.762 -0.330 0.000 1.861 303 H HN 0.134 nan 8.280 nan 0.000 0.546 304 P HA 0.044 nan 4.420 nan 0.000 0.268 304 P C -2.447 174.603 177.300 -0.417 0.000 1.204 304 P CA -0.888 61.776 63.100 -0.727 0.000 0.768 304 P CB 0.099 31.181 31.700 -1.029 0.000 0.842 305 P HA -0.028 nan 4.420 nan 0.000 0.268 305 P C -0.027 177.097 177.300 -0.293 0.000 1.208 305 P CA -0.050 62.859 63.100 -0.319 0.000 0.777 305 P CB 0.497 32.041 31.700 -0.261 0.000 0.875 306 C N 2.628 121.589 119.300 -0.565 0.000 2.689 306 C HA 0.275 4.706 4.460 -0.048 0.000 0.409 306 C C 1.275 175.859 174.990 -0.677 0.000 1.293 306 C CA -0.106 58.486 59.018 -0.710 0.000 2.136 306 C CB -0.742 26.268 27.740 -1.217 0.000 2.719 306 C HN 0.549 nan 8.230 nan 0.000 0.644 307 R N 1.775 122.095 120.500 -0.300 0.000 2.795 307 R HA 0.810 5.121 4.340 -0.048 0.000 0.275 307 R C -0.921 175.506 176.300 0.212 0.000 0.981 307 R CA -0.499 55.590 56.100 -0.018 0.000 0.917 307 R CB 1.649 31.906 30.300 -0.071 0.000 1.202 307 R HN 0.873 nan 8.270 nan 0.000 0.469 308 M N -1.317 118.463 119.600 0.300 0.000 2.413 308 M HA 0.384 4.836 4.480 -0.048 0.000 0.287 308 M C -0.717 175.673 176.300 0.151 0.000 1.186 308 M CA -0.917 54.534 55.300 0.251 0.000 0.927 308 M CB 2.280 35.081 32.600 0.335 0.000 1.715 308 M HN 0.550 nan 8.290 nan 0.000 0.478 309 S N 1.878 117.633 115.700 0.091 0.000 2.560 309 S HA 0.261 4.703 4.470 -0.048 0.000 0.284 309 S C 0.891 175.510 174.600 0.032 0.000 1.327 309 S CA -0.574 57.656 58.200 0.051 0.000 1.055 309 S CB 0.261 63.483 63.200 0.037 0.000 0.868 309 S HN 0.791 nan 8.310 nan 0.000 0.506 310 I N 1.982 122.554 120.570 0.003 0.000 2.423 310 I HA -0.208 3.933 4.170 -0.048 0.000 0.254 310 I C 2.664 178.768 176.117 -0.022 0.000 1.151 310 I CA 1.366 62.644 61.300 -0.037 0.000 1.421 310 I CB -0.800 37.170 38.000 -0.050 0.000 1.079 310 I HN 0.885 nan 8.210 nan 0.000 0.431 311 A N 0.298 123.119 122.820 0.002 0.000 2.070 311 A HA -0.178 4.113 4.320 -0.048 0.000 0.220 311 A C 2.095 179.691 177.584 0.020 0.000 1.159 311 A CA 1.369 53.413 52.037 0.012 0.000 0.656 311 A CB -0.411 18.600 19.000 0.018 0.000 0.800 311 A HN 0.472 nan 8.150 nan 0.000 0.453 312 E N -1.123 119.093 120.200 0.026 0.000 2.478 312 E HA 0.087 4.408 4.350 -0.048 0.000 0.194 312 E C -0.132 176.488 176.600 0.033 0.000 1.045 312 E CA -0.482 55.943 56.400 0.041 0.000 0.868 312 E CB 0.020 29.760 29.700 0.067 0.000 0.885 312 E HN 0.476 nan 8.360 nan 0.000 0.505 313 L N 2.555 123.774 121.223 -0.007 0.000 2.462 313 L HA 0.031 4.342 4.340 -0.048 0.000 0.272 313 L C -0.393 176.476 176.870 -0.001 0.000 1.166 313 L CA 0.204 55.020 54.840 -0.040 0.000 0.880 313 L CB 0.386 42.343 42.059 -0.169 0.000 1.142 313 L HN -0.182 nan 8.230 nan 0.000 0.473 314 D N 7.248 127.664 120.400 0.027 0.000 2.372 314 D HA 0.151 4.762 4.640 -0.048 0.000 0.243 314 D C -1.497 174.819 176.300 0.027 0.000 1.121 314 D CA -1.294 52.727 54.000 0.036 0.000 0.898 314 D CB 0.749 41.580 40.800 0.050 0.000 1.202 314 D HN 0.449 nan 8.370 nan 0.000 0.428 315 P HA -0.073 nan 4.420 nan 0.000 0.225 315 P C -0.276 177.030 177.300 0.010 0.000 1.148 315 P CA 0.460 63.566 63.100 0.011 0.000 0.779 315 P CB 0.374 32.084 31.700 0.018 0.000 0.780 316 S N 1.439 117.159 115.700 0.034 0.000 2.400 316 S HA 0.413 4.854 4.470 -0.048 0.000 0.295 316 S C 0.677 175.313 174.600 0.059 0.000 1.113 316 S CA -0.359 57.867 58.200 0.043 0.000 1.064 316 S CB -0.478 62.756 63.200 0.057 0.000 0.990 316 S HN 0.149 nan 8.310 nan 0.000 0.502 317 I N -0.691 119.910 120.570 0.052 0.000 3.354 317 I HA 1.007 5.148 4.170 -0.048 0.000 0.316 317 I C -1.218 174.937 176.117 0.064 0.000 1.182 317 I CA -1.694 59.652 61.300 0.078 0.000 0.942 317 I CB 1.966 40.010 38.000 0.072 0.000 1.299 317 I HN 0.441 nan 8.210 nan 0.000 0.473 318 A N 1.895 124.761 122.820 0.076 0.000 2.402 318 A HA 0.716 5.007 4.320 -0.048 0.000 0.291 318 A C -1.187 176.410 177.584 0.021 0.000 1.051 318 A CA -0.522 51.542 52.037 0.044 0.000 0.716 318 A CB 1.401 20.429 19.000 0.047 0.000 1.223 318 A HN 0.508 nan 8.150 nan 0.000 0.425 319 V N 1.699 121.591 119.914 -0.037 0.000 2.481 319 V HA 0.779 4.870 4.120 -0.048 0.000 0.286 319 V C 0.866 176.782 176.094 -0.296 0.000 1.042 319 V CA 0.123 62.324 62.300 -0.166 0.000 0.928 319 V CB 1.654 33.405 31.823 -0.120 0.000 0.986 319 V HN 1.164 nan 8.190 nan 0.000 0.462 320 G N 2.753 111.281 108.800 -0.452 0.000 2.482 320 G HA2 0.784 4.716 3.960 -0.048 0.000 0.317 320 G HA3 0.784 4.716 3.960 -0.048 0.000 0.317 320 G C -1.553 172.911 174.900 -0.726 0.000 1.241 320 G CA -0.421 44.432 45.100 -0.411 0.000 0.967 320 G HN 0.420 nan 8.290 nan 0.000 0.482 321 F N -0.053 119.869 119.950 -0.045 0.000 2.588 321 F HA 0.573 5.071 4.527 -0.048 0.000 0.310 321 F C -0.941 174.852 175.800 -0.012 0.000 1.082 321 F CA -0.882 57.071 58.000 -0.078 0.000 0.929 321 F CB 2.914 41.664 39.000 -0.416 0.000 1.254 321 F HN 0.434 nan 8.300 nan 0.000 0.455 322 F N 2.854 122.859 119.950 0.091 0.000 2.477 322 F HA 0.630 5.128 4.527 -0.047 0.000 0.335 322 F C -1.100 174.742 175.800 0.069 0.000 1.130 322 F CA -1.253 56.764 58.000 0.030 0.000 0.948 322 F CB 0.894 39.899 39.000 0.007 0.000 1.154 322 F HN 0.430 nan 8.300 nan 0.000 0.439 323 C N 6.875 125.834 119.300 -0.569 0.000 2.301 323 C HA 0.502 4.933 4.460 -0.048 0.000 0.313 323 C C 1.298 175.937 174.990 -0.584 0.000 1.121 323 C CA -0.256 58.530 59.018 -0.387 0.000 1.507 323 C CB 0.011 27.760 27.740 0.015 0.000 1.975 323 C HN 1.072 nan 8.230 nan 0.000 0.425 324 K N 1.772 121.737 120.400 -0.725 0.000 2.032 324 K HA -0.046 4.245 4.320 -0.048 0.000 0.209 324 K C 1.016 177.545 176.600 -0.118 0.000 1.048 324 K CA 2.193 58.215 56.287 -0.442 0.000 0.927 324 K CB -0.617 31.786 32.500 -0.160 0.000 0.712 324 K HN 0.830 nan 8.250 nan 0.000 0.441 325 T N -4.148 110.270 114.554 -0.226 0.000 2.888 325 T HA 0.415 4.736 4.350 -0.048 0.000 0.288 325 T C 0.798 174.892 174.700 -1.010 0.000 1.063 325 T CA 0.045 61.861 62.100 -0.473 0.000 1.010 325 T CB 1.960 70.659 68.868 -0.282 0.000 1.214 325 T HN 0.320 nan 8.240 nan 0.000 0.533 326 E N -0.007 119.287 120.200 -1.509 0.000 2.153 326 E HA -0.184 4.138 4.350 -0.048 0.000 0.194 326 E C 1.077 177.313 176.600 -0.607 0.000 0.988 326 E CA 1.446 56.890 56.400 -1.594 0.000 0.811 326 E CB -0.131 28.872 29.700 -1.162 0.000 0.746 326 E HN 0.626 nan 8.360 nan 0.000 0.466 327 D N 0.868 121.029 120.400 -0.400 0.000 2.144 327 D HA -0.151 4.461 4.640 -0.048 0.000 0.200 327 D C 1.413 177.629 176.300 -0.140 0.000 0.978 327 D CA 0.926 54.802 54.000 -0.206 0.000 0.833 327 D CB -0.229 40.483 40.800 -0.147 0.000 0.961 327 D HN 0.276 nan 8.370 nan 0.000 0.470 328 D N -0.041 120.269 120.400 -0.150 0.000 2.144 328 D HA -0.137 4.474 4.640 -0.048 0.000 0.199 328 D C 1.866 178.197 176.300 0.052 0.000 0.984 328 D CA 0.401 54.373 54.000 -0.047 0.000 0.834 328 D CB -0.318 40.437 40.800 -0.074 0.000 0.955 328 D HN 0.185 nan 8.370 nan 0.000 0.465 329 F N 2.368 122.235 119.950 -0.138 0.000 2.146 329 F HA -0.120 4.378 4.527 -0.048 0.000 0.298 329 F C 1.868 177.718 175.800 0.083 0.000 1.096 329 F CA 1.053 59.062 58.000 0.016 0.000 1.275 329 F CB -0.298 38.712 39.000 0.017 0.000 1.008 329 F HN -0.170 nan 8.300 nan 0.000 0.480 330 N N 0.628 119.256 118.700 -0.121 0.000 2.166 330 N HA -0.209 4.502 4.740 -0.048 0.000 0.186 330 N C 1.576 176.984 175.510 -0.169 0.000 1.019 330 N CA 1.691 54.620 53.050 -0.203 0.000 0.856 330 N CB -0.775 37.641 38.487 -0.119 0.000 0.993 330 N HN 0.472 nan 8.380 nan 0.000 0.426 331 D N -0.454 119.894 120.400 -0.086 0.000 2.144 331 D HA -0.152 4.459 4.640 -0.048 0.000 0.200 331 D C 1.891 178.156 176.300 -0.059 0.000 0.978 331 D CA 0.738 54.703 54.000 -0.059 0.000 0.833 331 D CB -0.128 40.667 40.800 -0.008 0.000 0.961 331 D HN 0.316 nan 8.370 nan 0.000 0.470 332 W N 0.565 121.744 121.300 -0.201 0.000 2.358 332 W HA -0.206 4.424 4.660 -0.049 0.000 0.303 332 W C 2.197 178.539 176.519 -0.295 0.000 1.208 332 W CA 1.372 58.578 57.345 -0.231 0.000 1.274 332 W CB -0.621 28.709 29.460 -0.218 0.000 1.138 332 W HN 0.076 nan 8.180 nan 0.000 0.515 333 C N 0.132 119.192 119.300 -0.400 0.000 2.413 333 C HA -0.232 4.199 4.460 -0.048 0.000 0.277 333 C C 2.645 177.351 174.990 -0.474 0.000 1.265 333 C CA 1.620 60.295 59.018 -0.570 0.000 1.752 333 C CB -1.537 25.928 27.740 -0.460 0.000 1.998 333 C HN 0.558 nan 8.230 nan 0.000 0.489 334 Q N 0.631 120.232 119.800 -0.332 0.000 2.119 334 Q HA -0.143 4.168 4.340 -0.048 0.000 0.201 334 Q C 2.274 178.107 176.000 -0.279 0.000 0.972 334 Q CA 1.727 57.380 55.803 -0.250 0.000 0.847 334 Q CB -0.453 28.185 28.738 -0.167 0.000 0.903 334 Q HN 0.580 nan 8.270 nan 0.000 0.433 335 Q N -0.355 119.250 119.800 -0.324 0.000 2.061 335 Q HA -0.124 4.187 4.340 -0.048 0.000 0.204 335 Q C 2.228 177.991 176.000 -0.396 0.000 0.984 335 Q CA 1.778 57.398 55.803 -0.305 0.000 0.846 335 Q CB -0.530 28.032 28.738 -0.293 0.000 0.902 335 Q HN 0.364 nan 8.270 nan 0.000 0.421 336 V N 1.730 121.268 119.914 -0.627 0.000 2.261 336 V HA -0.290 3.801 4.120 -0.048 0.000 0.246 336 V C 2.832 178.690 176.094 -0.393 0.000 1.047 336 V CA 2.789 64.737 62.300 -0.588 0.000 1.015 336 V CB -1.200 30.131 31.823 -0.820 0.000 0.642 336 V HN 0.474 nan 8.190 nan 0.000 0.446 337 K N 0.554 120.748 120.400 -0.344 0.000 2.063 337 K HA -0.257 4.034 4.320 -0.048 0.000 0.208 337 K C 2.337 178.809 176.600 -0.212 0.000 1.048 337 K CA 2.484 58.625 56.287 -0.243 0.000 0.928 337 K CB -1.412 30.966 32.500 -0.203 0.000 0.713 337 K HN 0.615 nan 8.250 nan 0.000 0.442 338 K N 0.425 120.698 120.400 -0.212 0.000 2.360 338 K HA 0.081 4.372 4.320 -0.048 0.000 0.201 338 K C 2.143 178.618 176.600 -0.208 0.000 1.046 338 K CA 1.564 57.743 56.287 -0.180 0.000 0.940 338 K CB -0.769 31.636 32.500 -0.159 0.000 0.748 338 K HN 0.292 nan 8.250 nan 0.000 0.465 339 L N 0.794 121.868 121.223 -0.248 0.000 2.353 339 L HA -0.020 4.291 4.340 -0.048 0.000 0.220 339 L C 3.055 179.786 176.870 -0.231 0.000 1.133 339 L CA 1.912 56.582 54.840 -0.282 0.000 0.798 339 L CB -0.940 40.947 42.059 -0.288 0.000 0.922 339 L HN 0.549 nan 8.230 nan 0.000 0.445 340 S N -0.527 115.059 115.700 -0.189 0.000 2.493 340 S HA -0.063 4.379 4.470 -0.048 0.000 0.243 340 S C 1.876 176.395 174.600 -0.134 0.000 0.991 340 S CA 1.657 59.768 58.200 -0.149 0.000 0.957 340 S CB -0.926 62.199 63.200 -0.126 0.000 0.756 340 S HN 0.325 nan 8.310 nan 0.000 0.521 341 L N -0.092 121.041 121.223 -0.150 0.000 2.612 341 L HA 0.770 5.081 4.340 -0.048 0.000 0.230 341 L C 1.132 177.921 176.870 -0.134 0.000 1.140 341 L CA 0.686 55.450 54.840 -0.126 0.000 0.896 341 L CB -1.847 40.142 42.059 -0.117 0.000 1.065 341 L HN 0.717 nan 8.230 nan 0.000 0.447 342 L N 0.331 121.454 121.223 -0.166 0.000 2.313 342 L HA 0.813 5.124 4.340 -0.048 0.000 0.282 342 L C 0.967 177.781 176.870 -0.094 0.000 1.092 342 L CA -0.100 54.649 54.840 -0.152 0.000 0.831 342 L CB -0.226 41.718 42.059 -0.192 0.000 1.159 342 L HN 0.619 nan 8.230 nan 0.000 0.442 343 G N 1.769 110.531 108.800 -0.062 0.000 2.354 343 G HA2 0.551 4.482 3.960 -0.048 0.000 0.266 343 G HA3 0.551 4.482 3.960 -0.048 0.000 0.266 343 G C 1.168 176.039 174.900 -0.048 0.000 1.242 343 G CA 0.593 45.664 45.100 -0.048 0.000 0.923 343 G HN 2.515 nan 8.290 nan 0.000 0.476 344 G N 0.807 109.573 108.800 -0.057 0.000 2.168 344 G HA2 0.102 4.034 3.960 -0.048 0.000 0.263 344 G HA3 0.102 4.034 3.960 -0.048 0.000 0.263 344 G C 0.674 175.525 174.900 -0.082 0.000 0.977 344 G CA 0.656 45.718 45.100 -0.063 0.000 0.659 344 G HN 1.800 nan 8.290 nan 0.000 0.533 345 A N -0.575 122.194 122.820 -0.086 0.000 2.282 345 A HA 0.897 5.189 4.320 -0.048 0.000 0.319 345 A C 0.039 177.549 177.584 -0.124 0.000 1.121 345 A CA -0.429 51.548 52.037 -0.100 0.000 0.836 345 A CB 0.989 19.943 19.000 -0.077 0.000 1.146 345 A HN 0.786 nan 8.150 nan 0.000 0.494 346 L N 1.639 122.772 121.223 -0.150 0.000 2.370 346 L HA 0.484 4.795 4.340 -0.048 0.000 0.266 346 L C -2.262 174.588 176.870 -0.034 0.000 1.002 346 L CA -2.147 52.607 54.840 -0.143 0.000 0.818 346 L CB 2.640 44.531 42.059 -0.280 0.000 1.325 346 L HN 0.535 nan 8.230 nan 0.000 0.418 347 P HA 0.172 nan 4.420 nan 0.000 0.275 347 P C -0.027 177.300 177.300 0.046 0.000 1.227 347 P CA -0.346 62.698 63.100 -0.093 0.000 0.781 347 P CB 1.200 32.794 31.700 -0.177 0.000 0.906 348 M N 2.171 121.716 119.600 -0.090 0.000 2.388 348 M HA 0.080 4.531 4.480 -0.048 0.000 0.265 348 M C 0.382 176.740 176.300 0.097 0.000 1.088 348 M CA 1.471 56.764 55.300 -0.011 0.000 1.134 348 M CB -0.218 32.403 32.600 0.034 0.000 1.384 348 M HN 0.381 nan 8.290 nan 0.000 0.447 349 F N -1.072 118.929 119.950 0.086 0.000 2.685 349 F HA 0.642 5.140 4.527 -0.048 0.000 0.315 349 F C -1.046 174.797 175.800 0.071 0.000 1.126 349 F CA -1.659 56.395 58.000 0.090 0.000 0.950 349 F CB 0.879 39.961 39.000 0.136 0.000 1.360 349 F HN -0.053 nan 8.300 nan 0.000 0.469 350 E N 1.187 121.580 120.200 0.321 0.000 2.288 350 E HA 0.637 4.959 4.350 -0.048 0.000 0.268 350 E C -2.046 174.701 176.600 0.244 0.000 0.885 350 E CA -1.070 55.437 56.400 0.178 0.000 0.767 350 E CB 2.632 32.391 29.700 0.097 0.000 1.220 350 E HN 0.556 nan 8.360 nan 0.000 0.427 351 L N 2.542 123.856 121.223 0.153 0.000 2.275 351 L HA 0.395 4.706 4.340 -0.048 0.000 0.288 351 L C -0.305 176.620 176.870 0.092 0.000 1.046 351 L CA -0.540 54.386 54.840 0.144 0.000 0.805 351 L CB 1.507 43.599 42.059 0.055 0.000 1.193 351 L HN 0.585 nan 8.230 nan 0.000 0.426 352 V N 0.053 120.034 119.914 0.111 0.000 3.001 352 V HA 0.623 4.714 4.120 -0.048 0.000 0.314 352 V C 0.654 176.800 176.094 0.086 0.000 1.099 352 V CA -0.683 61.666 62.300 0.081 0.000 0.989 352 V CB 2.092 33.963 31.823 0.080 0.000 1.040 352 V HN 0.654 nan 8.190 nan 0.000 0.434 353 E N 1.307 121.546 120.200 0.064 0.000 2.046 353 E HA -0.001 4.320 4.350 -0.048 0.000 0.190 353 E C 0.646 177.287 176.600 0.067 0.000 0.982 353 E CA 1.705 58.146 56.400 0.067 0.000 0.800 353 E CB 0.253 29.982 29.700 0.048 0.000 0.756 353 E HN 0.947 nan 8.360 nan 0.000 0.449 354 Q N 0.000 119.834 119.800 0.057 0.000 2.315 354 Q HA 0.000 4.311 4.340 -0.048 0.000 0.214 354 Q CA 0.000 55.834 55.803 0.051 0.000 1.022 354 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 354 Q HN 0.000 nan 8.270 nan 0.000 0.481