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 3fn4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKVVCVLYDD PINGYPTSYA RDDLPRIDKY PDGQTLPTPK AIDFTPGALL DATA SEQUENCE GSVSGELGLR KYLESQGHEL VVTSSKDGPD SELEKHLHDA EVIISQPFWP DATA SEQUENCE AYLTAERIAK APKLKLALTA GIGSDHVDLQ AAIDNNITVA EVTYCNSNSV DATA SEQUENCE AEHVVMMVLG LVRNYIPSHD WARNGGWNIA DCVARSYDVE GMHVGTVAAG DATA SEQUENCE RIGLRVLRLL APFDMHLHYT DRHRLPEAVE KELNLTWHAT REDMYGACDV DATA SEQUENCE VTLNCPLHPE TEHMINDETL KLFKRGAYLV NTARGKLCDR DAIVRALESG DATA SEQUENCE RLAGYAGDVW FPQPAPNDHP WRTMPHNGMT PHISGTSLSA QTRYAAGTRE DATA SEQUENCE ILECYFEGRP IRDEYLIVQG GGLAGVGAHS YSKGNATGGS EEAAKYEKL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.718 177.584 0.223 0.000 1.274 1 A CA 0.000 52.241 52.037 0.341 0.000 0.836 1 A CB 0.000 19.186 19.000 0.311 0.000 0.831 2 K N 0.940 121.422 120.400 0.136 0.000 2.201 2 K HA 0.609 4.929 4.320 -0.001 0.000 0.278 2 K C -1.252 175.381 176.600 0.056 0.000 1.027 2 K CA -0.311 56.022 56.287 0.077 0.000 0.909 2 K CB 1.017 33.542 32.500 0.042 0.000 1.062 2 K HN 0.507 nan 8.250 nan 0.000 0.465 3 V N 5.123 125.060 119.914 0.038 0.000 2.357 3 V HA 0.219 4.338 4.120 -0.001 0.000 0.284 3 V C -0.330 175.743 176.094 -0.035 0.000 1.018 3 V CA -0.985 61.328 62.300 0.022 0.000 0.841 3 V CB 1.444 33.309 31.823 0.070 0.000 0.991 3 V HN 0.506 nan 8.190 nan 0.000 0.437 4 V N 4.204 124.086 119.914 -0.054 0.000 2.406 4 V HA 0.286 4.406 4.120 -0.001 0.000 0.272 4 V C 0.130 176.197 176.094 -0.045 0.000 1.043 4 V CA -0.329 61.923 62.300 -0.079 0.000 0.915 4 V CB 1.378 33.159 31.823 -0.071 0.000 0.988 4 V HN 0.998 nan 8.190 nan 0.000 0.466 5 C N 6.666 125.942 119.300 -0.041 0.000 2.293 5 C HA 0.655 5.115 4.460 -0.001 0.000 0.323 5 C C -0.130 174.854 174.990 -0.010 0.000 1.240 5 C CA -0.380 58.625 59.018 -0.023 0.000 1.497 5 C CB 0.176 27.905 27.740 -0.019 0.000 2.171 5 C HN 0.704 nan 8.230 nan 0.000 0.465 6 V N 8.242 128.163 119.914 0.011 0.000 2.364 6 V HA 0.482 4.602 4.120 -0.001 0.000 0.272 6 V C 0.109 176.258 176.094 0.091 0.000 1.036 6 V CA 0.020 62.361 62.300 0.070 0.000 0.880 6 V CB 0.959 32.825 31.823 0.071 0.000 0.991 6 V HN 0.762 nan 8.190 nan 0.000 0.460 7 L N 4.534 125.804 121.223 0.078 0.000 2.327 7 L HA 0.634 4.974 4.340 -0.001 0.000 0.258 7 L C -0.693 176.060 176.870 -0.194 0.000 1.024 7 L CA -1.111 53.679 54.840 -0.084 0.000 0.825 7 L CB 2.231 44.167 42.059 -0.205 0.000 1.386 7 L HN 0.672 nan 8.230 nan 0.000 0.417 8 Y N -1.756 118.387 120.300 -0.263 0.000 2.298 8 Y HA 0.372 4.921 4.550 -0.000 0.000 0.329 8 Y C 0.191 175.792 175.900 -0.498 0.000 1.293 8 Y CA -1.406 56.215 58.100 -0.798 0.000 1.388 8 Y CB -0.165 37.935 38.460 -0.601 0.000 1.309 8 Y HN 0.379 nan 8.280 nan 0.000 0.544 9 D N 1.276 121.472 120.400 -0.340 0.000 2.406 9 D HA -0.050 4.589 4.640 -0.001 0.000 0.234 9 D C -0.339 175.982 176.300 0.035 0.000 1.196 9 D CA 0.346 54.265 54.000 -0.134 0.000 0.881 9 D CB 0.456 41.163 40.800 -0.155 0.000 1.205 9 D HN 0.563 nan 8.370 nan 0.000 0.453 10 D N 0.515 120.945 120.400 0.050 0.000 2.371 10 D HA 0.170 4.810 4.640 -0.001 0.000 0.242 10 D C -1.974 174.377 176.300 0.085 0.000 1.218 10 D CA -0.819 53.264 54.000 0.138 0.000 0.945 10 D CB -0.284 40.616 40.800 0.166 0.000 1.137 10 D HN 0.072 nan 8.370 nan 0.000 0.464 11 P HA 0.035 nan 4.420 nan 0.000 0.268 11 P C 1.128 178.437 177.300 0.015 0.000 1.208 11 P CA -0.098 63.016 63.100 0.023 0.000 0.777 11 P CB 0.309 32.008 31.700 -0.002 0.000 0.875 12 I N -0.957 119.612 120.570 -0.001 0.000 2.657 12 I HA -0.220 3.950 4.170 -0.001 0.000 0.261 12 I C 0.837 176.954 176.117 0.001 0.000 1.212 12 I CA 1.365 62.666 61.300 0.000 0.000 1.453 12 I CB -0.727 37.271 38.000 -0.003 0.000 1.092 12 I HN 0.058 nan 8.210 nan 0.000 0.452 13 N N 1.007 119.705 118.700 -0.002 0.000 2.238 13 N HA 0.501 5.241 4.740 -0.001 0.000 0.222 13 N C 0.387 175.896 175.510 -0.001 0.000 1.133 13 N CA 0.452 53.499 53.050 -0.005 0.000 0.854 13 N CB 0.769 39.247 38.487 -0.015 0.000 1.041 13 N HN 0.856 nan 8.380 nan 0.000 0.510 14 G N 0.496 109.307 108.800 0.018 0.000 2.541 14 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.686 14 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.686 14 G C -1.196 173.746 174.900 0.070 0.000 1.286 14 G CA -0.940 44.188 45.100 0.046 0.000 0.894 14 G HN 0.383 nan 8.290 nan 0.000 0.575 15 Y N 2.967 123.253 120.300 -0.023 0.000 2.383 15 Y HA 0.598 5.148 4.550 -0.000 0.000 0.344 15 Y C -1.254 174.615 175.900 -0.052 0.000 0.986 15 Y CA -1.436 56.653 58.100 -0.019 0.000 1.175 15 Y CB 1.194 39.653 38.460 -0.002 0.000 1.152 15 Y HN 0.605 nan 8.280 nan 0.000 0.511 16 P HA 0.206 nan 4.420 nan 0.000 0.277 16 P C -0.168 176.802 177.300 -0.551 0.000 1.240 16 P CA -0.372 62.432 63.100 -0.493 0.000 0.798 16 P CB 1.535 32.871 31.700 -0.606 0.000 0.979 17 T N -3.706 110.627 114.554 -0.368 0.000 3.040 17 T HA 0.244 4.593 4.350 -0.001 0.000 0.266 17 T C 0.502 175.042 174.700 -0.266 0.000 1.005 17 T CA -0.145 61.836 62.100 -0.198 0.000 0.906 17 T CB -0.341 68.518 68.868 -0.015 0.000 1.082 17 T HN 0.572 nan 8.240 nan 0.000 0.531 18 S N 0.060 115.461 115.700 -0.498 0.000 2.564 18 S HA 0.788 5.258 4.470 -0.001 0.000 0.274 18 S C -1.718 172.531 174.600 -0.585 0.000 1.124 18 S CA -0.809 57.173 58.200 -0.364 0.000 0.869 18 S CB 1.647 64.764 63.200 -0.138 0.000 1.105 18 S HN 0.241 nan 8.310 nan 0.000 0.472 19 Y N 0.297 120.571 120.300 -0.044 0.000 2.630 19 Y HA 0.737 5.286 4.550 -0.001 0.000 0.337 19 Y C 1.501 177.383 175.900 -0.030 0.000 1.051 19 Y CA -0.687 57.384 58.100 -0.047 0.000 1.121 19 Y CB 1.344 39.775 38.460 -0.049 0.000 1.299 19 Y HN 0.855 nan 8.280 nan 0.000 0.498 20 A N 0.932 123.834 122.820 0.136 0.000 2.024 20 A HA -0.055 4.264 4.320 -0.001 0.000 0.220 20 A C 0.624 178.245 177.584 0.062 0.000 1.164 20 A CA 1.378 53.457 52.037 0.069 0.000 0.643 20 A CB -0.420 18.612 19.000 0.053 0.000 0.806 20 A HN 0.748 nan 8.150 nan 0.000 0.451 21 R N -3.720 116.827 120.500 0.079 0.000 2.888 21 R HA 0.564 4.904 4.340 -0.001 0.000 0.264 21 R C 0.629 176.967 176.300 0.064 0.000 1.045 21 R CA 0.015 56.147 56.100 0.053 0.000 0.962 21 R CB 0.669 30.988 30.300 0.031 0.000 1.210 21 R HN 0.084 nan 8.270 nan 0.000 0.479 22 D N -0.047 120.379 120.400 0.043 0.000 2.216 22 D HA -0.008 4.632 4.640 -0.001 0.000 0.208 22 D C 0.240 176.557 176.300 0.029 0.000 0.960 22 D CA 1.187 55.213 54.000 0.043 0.000 0.861 22 D CB -0.021 40.798 40.800 0.031 0.000 0.985 22 D HN 0.556 nan 8.370 nan 0.000 0.493 23 D N -2.632 117.776 120.400 0.013 0.000 2.610 23 D HA 0.628 5.268 4.640 -0.001 0.000 0.271 23 D C -0.517 175.778 176.300 -0.009 0.000 1.174 23 D CA -0.729 53.272 54.000 0.002 0.000 0.949 23 D CB 1.450 42.252 40.800 0.003 0.000 1.430 23 D HN 0.295 nan 8.370 nan 0.000 0.467 24 L N -0.413 120.803 121.223 -0.013 0.000 2.387 24 L HA 0.616 4.955 4.340 -0.001 0.000 0.266 24 L C -2.014 174.851 176.870 -0.009 0.000 1.059 24 L CA -1.808 53.023 54.840 -0.016 0.000 0.801 24 L CB 0.821 42.869 42.059 -0.019 0.000 1.223 24 L HN 0.390 nan 8.230 nan 0.000 0.456 25 P HA 0.239 nan 4.420 nan 0.000 0.272 25 P C -0.445 176.847 177.300 -0.012 0.000 1.230 25 P CA -0.380 62.716 63.100 -0.006 0.000 0.788 25 P CB 0.445 32.144 31.700 -0.001 0.000 0.949 26 R N 1.895 122.386 120.500 -0.016 0.000 2.490 26 R HA 0.459 4.798 4.340 -0.001 0.000 0.280 26 R C -0.132 176.147 176.300 -0.035 0.000 1.077 26 R CA 0.086 56.170 56.100 -0.026 0.000 1.065 26 R CB -0.316 29.969 30.300 -0.025 0.000 1.003 26 R HN 0.467 nan 8.270 nan 0.000 0.470 27 I N 1.822 122.359 120.570 -0.055 0.000 2.607 27 I HA 0.178 4.348 4.170 -0.001 0.000 0.290 27 I C 0.278 176.325 176.117 -0.116 0.000 1.129 27 I CA -0.674 60.575 61.300 -0.085 0.000 1.042 27 I CB 2.011 39.948 38.000 -0.105 0.000 1.242 27 I HN 0.826 nan 8.210 nan 0.000 0.421 28 D N 1.733 122.061 120.400 -0.120 0.000 2.389 28 D HA 0.430 5.070 4.640 -0.001 0.000 0.206 28 D C 0.495 176.693 176.300 -0.171 0.000 1.055 28 D CA 0.795 54.725 54.000 -0.117 0.000 0.856 28 D CB 0.886 41.640 40.800 -0.077 0.000 0.957 28 D HN 0.874 nan 8.370 nan 0.000 0.509 29 K N -1.083 119.165 120.400 -0.253 0.000 2.931 29 K HA 0.503 4.823 4.320 -0.001 0.000 0.292 29 K C -1.968 174.401 176.600 -0.385 0.000 1.077 29 K CA -0.999 55.110 56.287 -0.296 0.000 0.829 29 K CB 0.155 32.570 32.500 -0.141 0.000 1.488 29 K HN 0.175 nan 8.250 nan 0.000 0.358 30 Y N 0.413 120.578 120.300 -0.225 0.000 2.376 30 Y HA 0.404 4.954 4.550 -0.001 0.000 0.325 30 Y C -1.362 174.347 175.900 -0.319 0.000 1.199 30 Y CA -1.883 55.956 58.100 -0.435 0.000 1.206 30 Y CB 1.786 39.656 38.460 -0.984 0.000 1.229 30 Y HN 0.561 nan 8.280 nan 0.000 0.480 31 P HA -0.229 nan 4.420 nan 0.000 0.217 31 P C 0.727 178.058 177.300 0.050 0.000 1.158 31 P CA 2.171 65.292 63.100 0.036 0.000 0.887 31 P CB 0.152 31.935 31.700 0.138 0.000 0.792 32 D N -1.937 118.514 120.400 0.085 0.000 2.352 32 D HA 0.046 4.685 4.640 -0.001 0.000 0.232 32 D C 1.322 177.655 176.300 0.055 0.000 1.055 32 D CA 0.790 54.853 54.000 0.105 0.000 0.891 32 D CB -1.080 39.842 40.800 0.203 0.000 0.897 32 D HN 0.306 nan 8.370 nan 0.000 0.529 33 G N -0.105 108.706 108.800 0.017 0.000 2.157 33 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.248 33 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.248 33 G C 0.036 174.950 174.900 0.024 0.000 0.979 33 G CA 0.139 45.246 45.100 0.011 0.000 0.650 33 G HN 0.619 nan 8.290 nan 0.000 0.529 34 Q N 1.762 121.592 119.800 0.050 0.000 2.337 34 Q HA 0.424 4.764 4.340 -0.001 0.000 0.270 34 Q C 1.210 177.297 176.000 0.144 0.000 1.002 34 Q CA 0.549 56.419 55.803 0.112 0.000 0.888 34 Q CB 0.336 29.168 28.738 0.156 0.000 1.222 34 Q HN 0.605 nan 8.270 nan 0.000 0.400 35 T N 1.354 115.966 114.554 0.097 0.000 2.926 35 T HA 0.218 4.568 4.350 -0.001 0.000 0.307 35 T C 0.805 175.584 174.700 0.132 0.000 1.059 35 T CA -0.722 61.410 62.100 0.054 0.000 1.122 35 T CB 0.450 69.338 68.868 0.033 0.000 0.972 35 T HN 0.524 nan 8.240 nan 0.000 0.545 36 L N 2.141 123.347 121.223 -0.030 0.000 2.456 36 L HA 0.205 4.545 4.340 -0.001 0.000 0.266 36 L C -1.777 175.203 176.870 0.182 0.000 1.258 36 L CA -1.655 53.200 54.840 0.025 0.000 0.823 36 L CB -0.520 41.471 42.059 -0.115 0.000 1.100 36 L HN 0.499 nan 8.230 nan 0.000 0.531 37 P HA 0.022 nan 4.420 nan 0.000 0.268 37 P C -0.597 176.788 177.300 0.142 0.000 1.205 37 P CA 0.110 63.353 63.100 0.239 0.000 0.771 37 P CB 0.474 32.306 31.700 0.219 0.000 0.858 38 T N -0.230 114.406 114.554 0.137 0.000 3.514 38 T HA 0.346 4.695 4.350 -0.001 0.000 0.259 38 T C -2.413 172.326 174.700 0.067 0.000 1.466 38 T CA -2.055 60.092 62.100 0.078 0.000 1.562 38 T CB -0.345 68.561 68.868 0.063 0.000 0.924 38 T HN 0.183 nan 8.240 nan 0.000 0.678 39 P HA 0.260 nan 4.420 nan 0.000 0.272 39 P C 1.059 178.356 177.300 -0.006 0.000 1.230 39 P CA -0.168 62.939 63.100 0.012 0.000 0.788 39 P CB 0.827 32.519 31.700 -0.013 0.000 0.949 40 K N 0.302 120.693 120.400 -0.015 0.000 2.283 40 K HA 0.276 4.596 4.320 -0.001 0.000 0.202 40 K C 1.114 177.700 176.600 -0.023 0.000 1.048 40 K CA 1.459 57.743 56.287 -0.005 0.000 0.948 40 K CB -0.440 32.070 32.500 0.017 0.000 0.742 40 K HN 0.929 nan 8.250 nan 0.000 0.458 41 A N -0.640 122.150 122.820 -0.050 0.000 2.608 41 A HA 0.671 4.990 4.320 -0.001 0.000 0.292 41 A C -1.142 176.379 177.584 -0.104 0.000 1.066 41 A CA -0.323 51.675 52.037 -0.065 0.000 0.676 41 A CB 0.729 19.709 19.000 -0.033 0.000 1.277 41 A HN 0.831 nan 8.150 nan 0.000 0.413 42 I N -2.000 118.470 120.570 -0.168 0.000 2.689 42 I HA 0.789 4.959 4.170 -0.001 0.000 0.299 42 I C -1.308 174.637 176.117 -0.286 0.000 1.059 42 I CA -0.697 60.431 61.300 -0.286 0.000 1.055 42 I CB 2.537 40.145 38.000 -0.653 0.000 1.243 42 I HN 0.325 nan 8.210 nan 0.000 0.425 43 D N 5.425 125.706 120.400 -0.198 0.000 2.788 43 D HA 0.296 4.936 4.640 -0.001 0.000 0.289 43 D C -0.899 175.421 176.300 0.033 0.000 1.340 43 D CA 0.274 54.236 54.000 -0.063 0.000 0.831 43 D CB 0.449 41.282 40.800 0.055 0.000 1.103 43 D HN 0.489 nan 8.370 nan 0.000 0.476 44 F N -1.105 118.851 119.950 0.010 0.000 2.664 44 F HA 0.643 5.170 4.527 -0.000 0.000 0.317 44 F C -0.185 175.618 175.800 0.005 0.000 1.108 44 F CA -1.288 56.719 58.000 0.012 0.000 0.957 44 F CB 0.514 39.514 39.000 -0.000 0.000 1.365 44 F HN -0.283 nan 8.300 nan 0.000 0.475 45 T N -0.264 114.468 114.554 0.297 0.000 2.795 45 T HA 0.579 4.928 4.350 -0.001 0.000 0.282 45 T C -2.916 171.951 174.700 0.278 0.000 0.980 45 T CA -2.045 60.154 62.100 0.165 0.000 1.012 45 T CB 1.116 70.048 68.868 0.107 0.000 0.936 45 T HN 0.388 nan 8.240 nan 0.000 0.457 46 P HA 0.353 nan 4.420 nan 0.000 0.267 46 P C 1.133 178.451 177.300 0.030 0.000 1.205 46 P CA 0.824 64.042 63.100 0.195 0.000 0.765 46 P CB 0.410 32.170 31.700 0.101 0.000 0.828 47 G N 1.407 110.161 108.800 -0.076 0.000 2.211 47 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.201 47 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.201 47 G C 0.366 174.942 174.900 -0.539 0.000 0.997 47 G CA -0.028 44.931 45.100 -0.235 0.000 0.652 47 G HN 0.819 nan 8.290 nan 0.000 0.500 48 A N -0.060 122.516 122.820 -0.406 0.000 2.257 48 A HA 0.793 5.113 4.320 -0.001 0.000 0.289 48 A C 0.291 177.645 177.584 -0.384 0.000 1.095 48 A CA -0.247 51.455 52.037 -0.558 0.000 0.836 48 A CB 0.725 19.728 19.000 0.005 0.000 1.111 48 A HN 1.290 nan 8.150 nan 0.000 0.497 49 L N 0.984 122.118 121.223 -0.148 0.000 2.485 49 L HA 0.262 4.602 4.340 -0.001 0.000 0.279 49 L C 0.351 177.293 176.870 0.120 0.000 1.124 49 L CA 0.595 55.451 54.840 0.026 0.000 0.888 49 L CB -0.360 41.759 42.059 0.101 0.000 1.217 49 L HN 0.671 nan 8.230 nan 0.000 0.464 50 L N 3.867 125.046 121.223 -0.073 0.000 2.575 50 L HA 0.275 4.615 4.340 -0.001 0.000 0.228 50 L C 1.827 178.599 176.870 -0.163 0.000 1.075 50 L CA 0.615 55.353 54.840 -0.170 0.000 0.867 50 L CB 0.011 41.814 42.059 -0.427 0.000 1.097 50 L HN 0.784 nan 8.230 nan 0.000 0.485 51 G N -0.199 108.500 108.800 -0.169 0.000 3.042 51 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.212 51 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.212 51 G C 0.642 175.017 174.900 -0.874 0.000 1.166 51 G CA 0.375 45.269 45.100 -0.343 0.000 0.767 51 G HN 0.345 nan 8.290 nan 0.000 0.546 52 S N -0.577 114.855 115.700 -0.446 0.000 2.722 52 S HA 0.404 4.873 4.470 -0.001 0.000 0.292 52 S C 1.675 176.149 174.600 -0.210 0.000 1.135 52 S CA -0.006 57.982 58.200 -0.354 0.000 1.003 52 S CB 1.549 64.795 63.200 0.077 0.000 1.067 52 S HN 0.487 nan 8.310 nan 0.000 0.546 53 V N -0.458 119.357 119.914 -0.166 0.000 2.287 53 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 53 V C 2.042 178.034 176.094 -0.170 0.000 1.053 53 V CA 2.238 64.454 62.300 -0.141 0.000 1.027 53 V CB -1.916 29.849 31.823 -0.097 0.000 0.646 53 V HN 0.839 nan 8.190 nan 0.000 0.447 54 S N 1.222 116.778 115.700 -0.242 0.000 2.447 54 S HA 0.051 4.520 4.470 -0.001 0.000 0.233 54 S C 1.943 176.227 174.600 -0.528 0.000 1.006 54 S CA 1.215 59.144 58.200 -0.452 0.000 0.957 54 S CB -0.528 62.253 63.200 -0.699 0.000 0.773 54 S HN 0.867 nan 8.310 nan 0.000 0.507 55 G N 0.624 109.222 108.800 -0.337 0.000 2.408 55 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.215 55 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.215 55 G C 0.355 175.194 174.900 -0.102 0.000 1.156 55 G CA 0.446 45.465 45.100 -0.135 0.000 0.793 55 G HN 0.527 nan 8.290 nan 0.000 0.535 56 E N -1.285 118.847 120.200 -0.113 0.000 3.370 56 E HA -0.220 4.129 4.350 -0.001 0.000 0.291 56 E C 0.790 177.366 176.600 -0.040 0.000 0.916 56 E CA 0.444 56.802 56.400 -0.070 0.000 0.981 56 E CB -1.520 28.152 29.700 -0.046 0.000 1.498 56 E HN 0.428 nan 8.360 nan 0.000 0.452 57 L N -2.643 118.533 121.223 -0.077 0.000 4.429 57 L HA -0.322 4.017 4.340 -0.001 0.000 0.422 57 L C 1.056 177.912 176.870 -0.024 0.000 1.149 57 L CA 0.791 55.578 54.840 -0.088 0.000 0.972 57 L CB -2.127 39.924 42.059 -0.013 0.000 2.059 57 L HN 0.628 nan 8.230 nan 0.000 0.870 58 G N -0.086 108.734 108.800 0.033 0.000 2.341 58 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.292 58 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.292 58 G C 0.562 175.576 174.900 0.190 0.000 1.021 58 G CA 0.596 45.810 45.100 0.190 0.000 0.905 58 G HN 0.491 nan 8.290 nan 0.000 0.508 59 L N -1.541 119.763 121.223 0.136 0.000 2.693 59 L HA 0.296 4.635 4.340 -0.001 0.000 0.235 59 L C 2.591 179.570 176.870 0.182 0.000 1.127 59 L CA 0.267 55.216 54.840 0.182 0.000 0.914 59 L CB -0.037 42.117 42.059 0.159 0.000 1.193 59 L HN 0.332 nan 8.230 nan 0.000 0.502 60 R N 1.417 121.986 120.500 0.115 0.000 2.055 60 R HA -0.154 4.186 4.340 -0.001 0.000 0.228 60 R C 2.707 179.050 176.300 0.071 0.000 1.143 60 R CA 1.913 58.056 56.100 0.073 0.000 0.945 60 R CB -0.099 30.222 30.300 0.034 0.000 0.841 60 R HN 0.164 nan 8.270 nan 0.000 0.429 61 K N 0.527 120.976 120.400 0.081 0.000 2.015 61 K HA -0.269 4.050 4.320 -0.001 0.000 0.216 61 K C 1.890 178.543 176.600 0.087 0.000 1.052 61 K CA 2.012 58.340 56.287 0.069 0.000 0.937 61 K CB -1.801 30.742 32.500 0.072 0.000 0.719 61 K HN 0.518 nan 8.250 nan 0.000 0.446 62 Y N 1.099 121.421 120.300 0.037 0.000 2.069 62 Y HA -0.241 4.309 4.550 -0.000 0.000 0.278 62 Y C 2.206 178.130 175.900 0.040 0.000 1.175 62 Y CA 2.323 60.450 58.100 0.046 0.000 1.134 62 Y CB -0.359 38.145 38.460 0.073 0.000 0.965 62 Y HN 0.191 nan 8.280 nan 0.000 0.498 63 L N -0.118 121.052 121.223 -0.088 0.000 2.027 63 L HA -0.198 4.141 4.340 -0.001 0.000 0.206 63 L C 2.502 179.254 176.870 -0.196 0.000 1.074 63 L CA 1.847 56.568 54.840 -0.199 0.000 0.745 63 L CB -0.552 41.524 42.059 0.028 0.000 0.898 63 L HN 0.318 nan 8.230 nan 0.000 0.433 64 E N -0.143 119.990 120.200 -0.112 0.000 2.028 64 E HA -0.194 4.156 4.350 -0.001 0.000 0.191 64 E C 2.135 178.641 176.600 -0.158 0.000 0.988 64 E CA 1.461 57.793 56.400 -0.114 0.000 0.799 64 E CB -0.188 29.476 29.700 -0.060 0.000 0.755 64 E HN 0.467 nan 8.360 nan 0.000 0.447 65 S N 0.157 115.777 115.700 -0.134 0.000 2.547 65 S HA -0.208 4.262 4.470 -0.001 0.000 0.255 65 S C 1.685 176.169 174.600 -0.194 0.000 0.977 65 S CA 1.562 59.685 58.200 -0.129 0.000 0.960 65 S CB -0.397 62.756 63.200 -0.077 0.000 0.746 65 S HN 0.338 nan 8.310 nan 0.000 0.532 66 Q N -0.317 119.304 119.800 -0.298 0.000 2.139 66 Q HA 0.598 4.937 4.340 -0.001 0.000 0.219 66 Q C 1.351 177.022 176.000 -0.548 0.000 0.805 66 Q CA 0.594 56.173 55.803 -0.374 0.000 1.024 66 Q CB -0.476 27.996 28.738 -0.444 0.000 1.163 66 Q HN 1.550 nan 8.270 nan 0.000 0.485 67 G N -0.039 108.499 108.800 -0.437 0.000 2.195 67 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.246 67 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.246 67 G C 0.323 174.937 174.900 -0.476 0.000 0.984 67 G CA 0.211 45.042 45.100 -0.448 0.000 0.633 67 G HN 0.722 nan 8.290 nan 0.000 0.525 68 H N 0.555 119.493 119.070 -0.221 0.000 2.495 68 H HA 0.559 5.114 4.556 -0.000 0.000 0.350 68 H C -0.007 175.256 175.328 -0.108 0.000 1.202 68 H CA -0.081 55.857 56.048 -0.182 0.000 1.322 68 H CB 1.288 30.879 29.762 -0.285 0.000 1.544 68 H HN 0.407 nan 8.280 nan 0.000 0.565 69 E N 1.675 121.919 120.200 0.074 0.000 2.134 69 E HA 0.214 4.564 4.350 -0.001 0.000 0.278 69 E C -1.134 175.475 176.600 0.016 0.000 0.959 69 E CA -0.910 55.505 56.400 0.025 0.000 0.783 69 E CB 0.827 30.540 29.700 0.023 0.000 1.095 69 E HN 0.178 nan 8.360 nan 0.000 0.399 70 L N 6.071 127.293 121.223 -0.002 0.000 2.265 70 L HA 0.323 4.663 4.340 -0.001 0.000 0.289 70 L C -1.390 175.447 176.870 -0.056 0.000 1.033 70 L CA -0.551 54.280 54.840 -0.015 0.000 0.814 70 L CB 1.370 43.433 42.059 0.007 0.000 1.203 70 L HN 0.304 nan 8.230 nan 0.000 0.423 71 V N 6.293 126.142 119.914 -0.109 0.000 2.370 71 V HA 0.488 4.607 4.120 -0.001 0.000 0.279 71 V C -0.211 175.812 176.094 -0.118 0.000 1.029 71 V CA -0.548 61.646 62.300 -0.177 0.000 0.870 71 V CB 1.645 33.211 31.823 -0.430 0.000 0.984 71 V HN 0.526 nan 8.190 nan 0.000 0.451 72 V N 4.404 124.271 119.914 -0.078 0.000 2.495 72 V HA 0.778 4.898 4.120 -0.001 0.000 0.298 72 V C 0.014 176.093 176.094 -0.026 0.000 1.031 72 V CA -0.168 62.102 62.300 -0.050 0.000 0.871 72 V CB 1.995 33.788 31.823 -0.050 0.000 0.988 72 V HN 0.957 nan 8.190 nan 0.000 0.432 73 T N 1.525 116.080 114.554 0.002 0.000 2.840 73 T HA 0.342 4.692 4.350 -0.001 0.000 0.317 73 T C 0.556 175.311 174.700 0.093 0.000 1.401 73 T CA 0.290 62.417 62.100 0.045 0.000 1.028 73 T CB 1.996 70.908 68.868 0.073 0.000 1.317 73 T HN 0.819 nan 8.240 nan 0.000 0.495 74 S N 1.172 116.947 115.700 0.124 0.000 2.524 74 S HA 0.242 4.712 4.470 -0.001 0.000 0.215 74 S C 0.909 175.771 174.600 0.436 0.000 0.986 74 S CA 0.233 58.589 58.200 0.259 0.000 0.911 74 S CB 0.170 63.387 63.200 0.029 0.000 0.805 74 S HN 0.631 nan 8.310 nan 0.000 0.501 75 S N 2.272 118.124 115.700 0.253 0.000 2.405 75 S HA 0.380 4.850 4.470 -0.001 0.000 0.291 75 S C 0.595 175.296 174.600 0.168 0.000 1.137 75 S CA -0.429 57.902 58.200 0.217 0.000 1.061 75 S CB 0.356 63.644 63.200 0.147 0.000 1.001 75 S HN 0.723 nan 8.310 nan 0.000 0.507 76 K N 3.061 123.539 120.400 0.130 0.000 2.598 76 K HA 0.267 4.586 4.320 -0.001 0.000 0.214 76 K C -0.883 175.714 176.600 -0.004 0.000 1.575 76 K CA -0.386 55.922 56.287 0.035 0.000 1.042 76 K CB 0.268 32.732 32.500 -0.061 0.000 1.338 76 K HN 0.407 nan 8.250 nan 0.000 0.590 77 D N 1.263 121.660 120.400 -0.004 0.000 2.256 77 D HA 0.477 5.117 4.640 -0.001 0.000 0.246 77 D C 0.095 176.406 176.300 0.019 0.000 1.042 77 D CA 0.605 54.601 54.000 -0.007 0.000 0.841 77 D CB 1.750 42.524 40.800 -0.045 0.000 1.223 77 D HN 0.446 nan 8.370 nan 0.000 0.470 78 G N 2.557 111.366 108.800 0.014 0.000 2.619 78 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.686 78 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.686 78 G C -2.300 172.612 174.900 0.020 0.000 1.256 78 G CA -0.855 44.254 45.100 0.015 0.000 0.826 78 G HN 0.303 nan 8.290 nan 0.000 0.619 79 P HA 0.110 nan 4.420 nan 0.000 0.225 79 P C 0.701 178.013 177.300 0.020 0.000 1.156 79 P CA 1.793 64.902 63.100 0.016 0.000 0.787 79 P CB 0.028 31.735 31.700 0.010 0.000 0.802 80 D N -1.081 119.332 120.400 0.022 0.000 2.738 80 D HA 0.083 4.723 4.640 -0.001 0.000 0.246 80 D C 0.105 176.426 176.300 0.034 0.000 1.270 80 D CA -0.589 53.425 54.000 0.023 0.000 0.833 80 D CB -0.604 40.207 40.800 0.019 0.000 1.040 80 D HN 0.038 nan 8.370 nan 0.000 0.487 81 S N -0.752 114.974 115.700 0.043 0.000 2.632 81 S HA 0.154 4.624 4.470 -0.001 0.000 0.267 81 S C 1.177 175.818 174.600 0.068 0.000 1.276 81 S CA -0.689 57.548 58.200 0.061 0.000 0.998 81 S CB 1.887 65.126 63.200 0.065 0.000 0.953 81 S HN -0.009 nan 8.310 nan 0.000 0.547 82 E N 0.174 120.431 120.200 0.096 0.000 2.085 82 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 82 E C 1.839 178.547 176.600 0.180 0.000 0.994 82 E CA 0.929 57.412 56.400 0.137 0.000 0.801 82 E CB -0.535 29.266 29.700 0.168 0.000 0.743 82 E HN 0.692 nan 8.360 nan 0.000 0.453 83 L N 1.760 123.064 121.223 0.135 0.000 2.013 83 L HA -0.243 4.097 4.340 -0.001 0.000 0.212 83 L C 2.259 179.186 176.870 0.095 0.000 1.073 83 L CA 2.104 57.013 54.840 0.114 0.000 0.753 83 L CB -0.448 41.652 42.059 0.069 0.000 0.890 83 L HN -0.032 nan 8.230 nan 0.000 0.432 84 E N -0.087 120.154 120.200 0.067 0.000 2.110 84 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 84 E C 2.003 178.623 176.600 0.033 0.000 0.988 84 E CA 1.483 57.911 56.400 0.047 0.000 0.804 84 E CB -0.114 29.609 29.700 0.039 0.000 0.745 84 E HN 0.579 nan 8.360 nan 0.000 0.458 85 K N -0.844 119.551 120.400 -0.007 0.000 2.442 85 K HA -0.082 4.238 4.320 -0.001 0.000 0.198 85 K C 1.066 177.546 176.600 -0.200 0.000 1.042 85 K CA 0.900 57.127 56.287 -0.100 0.000 0.958 85 K CB 0.021 32.386 32.500 -0.226 0.000 0.766 85 K HN 0.301 nan 8.250 nan 0.000 0.474 86 H N -0.120 118.934 119.070 -0.025 0.000 2.755 86 H HA 0.201 4.756 4.556 -0.001 0.000 0.273 86 H C 1.754 176.943 175.328 -0.232 0.000 1.055 86 H CA -0.061 55.893 56.048 -0.157 0.000 1.191 86 H CB 0.500 30.211 29.762 -0.085 0.000 1.536 86 H HN 0.063 nan 8.280 nan 0.000 0.529 87 L N 1.009 122.211 121.223 -0.036 0.000 2.046 87 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 87 L C 2.920 179.745 176.870 -0.074 0.000 1.077 87 L CA 1.352 56.175 54.840 -0.028 0.000 0.747 87 L CB -0.545 41.529 42.059 0.024 0.000 0.896 87 L HN 0.469 nan 8.230 nan 0.000 0.432 88 H N 0.007 119.104 119.070 0.044 0.000 2.426 88 H HA -0.194 4.362 4.556 -0.001 0.000 0.298 88 H C 0.788 176.144 175.328 0.048 0.000 1.107 88 H CA 1.693 57.763 56.048 0.036 0.000 1.298 88 H CB -0.364 29.412 29.762 0.022 0.000 1.377 88 H HN 0.557 nan 8.280 nan 0.000 0.519 89 D N 0.327 120.521 120.400 -0.345 0.000 2.513 89 D HA 0.269 4.909 4.640 -0.001 0.000 0.222 89 D C 0.423 176.699 176.300 -0.040 0.000 1.210 89 D CA -0.050 53.922 54.000 -0.046 0.000 0.825 89 D CB -0.311 40.546 40.800 0.094 0.000 1.037 89 D HN 0.461 nan 8.370 nan 0.000 0.506 90 A N 1.059 123.836 122.820 -0.072 0.000 2.522 90 A HA 0.094 4.414 4.320 -0.001 0.000 0.256 90 A C 1.155 178.740 177.584 0.002 0.000 1.086 90 A CA 0.030 52.050 52.037 -0.028 0.000 0.763 90 A CB 0.159 19.139 19.000 -0.034 0.000 1.024 90 A HN 0.269 nan 8.150 nan 0.000 0.502 91 E N 2.028 122.245 120.200 0.028 0.000 2.190 91 E HA 0.115 4.465 4.350 -0.001 0.000 0.191 91 E C -0.329 176.243 176.600 -0.047 0.000 0.978 91 E CA 0.663 57.086 56.400 0.038 0.000 0.839 91 E CB 0.267 30.043 29.700 0.126 0.000 0.787 91 E HN 0.488 nan 8.360 nan 0.000 0.473 92 V N 1.863 121.739 119.914 -0.062 0.000 2.588 92 V HA 0.382 4.501 4.120 -0.001 0.000 0.304 92 V C -0.466 175.575 176.094 -0.089 0.000 1.042 92 V CA -0.655 61.559 62.300 -0.145 0.000 0.877 92 V CB 1.830 33.544 31.823 -0.182 0.000 0.996 92 V HN 0.099 nan 8.190 nan 0.000 0.425 93 I N 5.552 126.063 120.570 -0.098 0.000 2.406 93 I HA 0.540 4.709 4.170 -0.001 0.000 0.290 93 I C -0.794 175.283 176.117 -0.065 0.000 0.999 93 I CA -0.405 60.857 61.300 -0.064 0.000 1.124 93 I CB 1.885 39.856 38.000 -0.047 0.000 1.289 93 I HN 0.440 nan 8.210 nan 0.000 0.441 94 I N 5.734 126.276 120.570 -0.047 0.000 2.406 94 I HA 0.437 4.607 4.170 -0.001 0.000 0.290 94 I C -0.129 175.966 176.117 -0.037 0.000 0.999 94 I CA -0.169 61.104 61.300 -0.045 0.000 1.124 94 I CB 1.957 39.936 38.000 -0.034 0.000 1.289 94 I HN 0.615 nan 8.210 nan 0.000 0.441 95 S N 4.553 120.224 115.700 -0.048 0.000 2.618 95 S HA 0.615 5.085 4.470 -0.001 0.000 0.277 95 S C -1.112 173.381 174.600 -0.178 0.000 1.138 95 S CA -0.994 57.153 58.200 -0.088 0.000 0.844 95 S CB 2.032 65.160 63.200 -0.119 0.000 1.127 95 S HN 0.586 nan 8.310 nan 0.000 0.474 96 Q N 0.466 120.134 119.800 -0.220 0.000 2.226 96 Q HA 0.409 4.749 4.340 -0.001 0.000 0.256 96 Q C -2.040 173.554 176.000 -0.676 0.000 0.962 96 Q CA -2.398 53.154 55.803 -0.420 0.000 0.887 96 Q CB 1.130 29.792 28.738 -0.126 0.000 1.282 96 Q HN 0.397 nan 8.270 nan 0.000 0.449 97 P HA -0.166 nan 4.420 nan 0.000 0.218 97 P C 0.233 177.155 177.300 -0.629 0.000 1.148 97 P CA 1.352 63.934 63.100 -0.862 0.000 0.822 97 P CB 0.142 31.402 31.700 -0.733 0.000 0.784 98 F N -3.245 116.610 119.950 -0.158 0.000 2.365 98 F HA -0.021 4.505 4.527 -0.001 0.000 0.300 98 F C 1.384 177.291 175.800 0.178 0.000 1.090 98 F CA 0.299 58.270 58.000 -0.049 0.000 1.408 98 F CB -0.863 38.081 39.000 -0.094 0.000 1.060 98 F HN 0.068 nan 8.300 nan 0.000 0.534 99 W N 3.685 124.960 121.300 -0.041 0.000 1.608 99 W HA 0.250 4.910 4.660 -0.001 0.000 0.308 99 W C -3.180 173.206 176.519 -0.222 0.000 0.925 99 W CA -1.637 55.684 57.345 -0.040 0.000 1.614 99 W CB 1.166 30.724 29.460 0.164 0.000 1.796 99 W HN -0.231 nan 8.180 nan 0.000 0.407 100 P HA 0.258 nan 4.420 nan 0.000 0.287 100 P C -0.210 176.643 177.300 -0.744 0.000 1.281 100 P CA 0.054 62.681 63.100 -0.788 0.000 0.781 100 P CB 1.546 32.593 31.700 -1.089 0.000 0.903 101 A N 4.584 127.156 122.820 -0.412 0.000 2.395 101 A HA 0.246 4.566 4.320 -0.001 0.000 0.286 101 A C -0.539 176.974 177.584 -0.118 0.000 1.193 101 A CA -0.269 51.637 52.037 -0.217 0.000 0.852 101 A CB -0.805 18.149 19.000 -0.076 0.000 1.118 101 A HN 0.432 nan 8.150 nan 0.000 0.524 102 Y N 2.647 122.943 120.300 -0.006 0.000 2.531 102 Y HA 0.236 4.786 4.550 -0.000 0.000 0.347 102 Y C 0.457 176.369 175.900 0.020 0.000 1.024 102 Y CA 0.003 58.128 58.100 0.041 0.000 1.306 102 Y CB 0.598 39.063 38.460 0.010 0.000 1.149 102 Y HN 0.512 nan 8.280 nan 0.000 0.527 103 L N 5.452 126.758 121.223 0.139 0.000 2.422 103 L HA 0.182 4.522 4.340 -0.001 0.000 0.256 103 L C 0.723 177.626 176.870 0.056 0.000 1.202 103 L CA -0.592 54.284 54.840 0.060 0.000 1.119 103 L CB -0.704 41.353 42.059 -0.003 0.000 1.383 103 L HN 0.677 nan 8.230 nan 0.000 0.411 104 T N -2.012 112.584 114.554 0.071 0.000 2.701 104 T HA 0.237 4.587 4.350 -0.001 0.000 0.303 104 T C 1.489 176.202 174.700 0.021 0.000 1.030 104 T CA -0.006 62.120 62.100 0.043 0.000 1.010 104 T CB 1.486 70.376 68.868 0.036 0.000 1.007 104 T HN 0.418 nan 8.240 nan 0.000 0.532 105 A N 0.375 123.203 122.820 0.012 0.000 1.933 105 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 105 A C 2.203 179.793 177.584 0.009 0.000 1.175 105 A CA 1.726 53.767 52.037 0.006 0.000 0.628 105 A CB -1.028 17.974 19.000 0.003 0.000 0.814 105 A HN 0.911 nan 8.150 nan 0.000 0.444 106 E N -0.280 119.927 120.200 0.012 0.000 2.107 106 E HA -0.076 4.274 4.350 -0.001 0.000 0.191 106 E C 2.231 178.842 176.600 0.018 0.000 0.982 106 E CA 0.967 57.375 56.400 0.014 0.000 0.809 106 E CB -0.183 29.524 29.700 0.013 0.000 0.756 106 E HN 0.551 nan 8.360 nan 0.000 0.459 107 R N 0.060 120.573 120.500 0.022 0.000 2.090 107 R HA 0.018 4.357 4.340 -0.001 0.000 0.228 107 R C 2.288 178.599 176.300 0.018 0.000 1.110 107 R CA 0.972 57.087 56.100 0.025 0.000 0.973 107 R CB -0.298 30.022 30.300 0.032 0.000 0.869 107 R HN 0.224 nan 8.270 nan 0.000 0.440 108 I N 0.645 121.221 120.570 0.011 0.000 2.315 108 I HA -0.222 3.948 4.170 -0.001 0.000 0.248 108 I C 2.538 178.661 176.117 0.010 0.000 1.117 108 I CA 1.086 62.389 61.300 0.004 0.000 1.404 108 I CB -0.314 37.682 38.000 -0.007 0.000 1.071 108 I HN 0.145 nan 8.210 nan 0.000 0.419 109 A N 0.331 123.158 122.820 0.012 0.000 1.972 109 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 109 A C 2.161 179.758 177.584 0.023 0.000 1.169 109 A CA 1.444 53.490 52.037 0.015 0.000 0.635 109 A CB -0.410 18.598 19.000 0.013 0.000 0.810 109 A HN 0.315 nan 8.150 nan 0.000 0.446 110 K N -0.519 119.897 120.400 0.027 0.000 2.505 110 K HA 0.237 4.557 4.320 -0.001 0.000 0.192 110 K C 0.218 176.847 176.600 0.048 0.000 1.025 110 K CA 0.426 56.737 56.287 0.040 0.000 1.086 110 K CB -0.012 32.514 32.500 0.043 0.000 0.840 110 K HN 0.374 nan 8.250 nan 0.000 0.514 111 A N 1.205 124.045 122.820 0.035 0.000 3.165 111 A HA 0.299 4.619 4.320 -0.001 0.000 0.331 111 A C -2.223 175.380 177.584 0.031 0.000 1.034 111 A CA -1.153 50.902 52.037 0.030 0.000 0.906 111 A CB 0.364 19.372 19.000 0.013 0.000 1.054 111 A HN -0.030 nan 8.150 nan 0.000 0.484 112 P HA -0.146 nan 4.420 nan 0.000 0.218 112 P C 1.081 178.407 177.300 0.044 0.000 1.148 112 P CA 1.269 64.395 63.100 0.043 0.000 0.822 112 P CB 0.272 32.005 31.700 0.055 0.000 0.784 113 K N -1.160 119.270 120.400 0.049 0.000 2.404 113 K HA 0.106 4.426 4.320 -0.001 0.000 0.194 113 K C 0.530 177.155 176.600 0.042 0.000 1.023 113 K CA -0.291 56.028 56.287 0.053 0.000 1.094 113 K CB -0.279 32.260 32.500 0.065 0.000 0.841 113 K HN 0.158 nan 8.250 nan 0.000 0.523 114 L N 1.602 122.838 121.223 0.022 0.000 2.418 114 L HA -0.015 4.325 4.340 -0.001 0.000 0.274 114 L C 0.918 177.785 176.870 -0.005 0.000 1.135 114 L CA 0.672 55.511 54.840 -0.003 0.000 0.870 114 L CB 0.954 43.003 42.059 -0.016 0.000 1.154 114 L HN -0.263 nan 8.230 nan 0.000 0.462 115 K N 4.237 124.623 120.400 -0.023 0.000 2.424 115 K HA 0.388 4.708 4.320 -0.001 0.000 0.198 115 K C -0.364 176.174 176.600 -0.104 0.000 1.190 115 K CA -0.016 56.265 56.287 -0.011 0.000 0.935 115 K CB 0.348 32.917 32.500 0.115 0.000 1.087 115 K HN 0.525 nan 8.250 nan 0.000 0.524 116 L N 0.570 121.656 121.223 -0.227 0.000 2.441 116 L HA 0.715 5.054 4.340 -0.001 0.000 0.270 116 L C -1.311 175.425 176.870 -0.223 0.000 0.973 116 L CA -0.824 53.833 54.840 -0.305 0.000 0.842 116 L CB 1.411 43.076 42.059 -0.657 0.000 1.239 116 L HN 0.097 nan 8.230 nan 0.000 0.406 117 A N 6.100 128.821 122.820 -0.166 0.000 2.252 117 A HA 0.639 4.959 4.320 -0.001 0.000 0.309 117 A C -1.075 176.423 177.584 -0.143 0.000 1.285 117 A CA -0.388 51.565 52.037 -0.139 0.000 0.900 117 A CB 0.391 19.313 19.000 -0.130 0.000 1.157 117 A HN 0.771 nan 8.150 nan 0.000 0.536 118 L N 2.759 123.906 121.223 -0.127 0.000 2.313 118 L HA 0.481 4.821 4.340 -0.001 0.000 0.283 118 L C -0.336 176.483 176.870 -0.085 0.000 1.013 118 L CA -0.292 54.476 54.840 -0.120 0.000 0.816 118 L CB 1.993 43.976 42.059 -0.126 0.000 1.236 118 L HN 0.671 nan 8.230 nan 0.000 0.419 119 T N 4.073 118.575 114.554 -0.087 0.000 2.733 119 T HA 0.378 4.728 4.350 -0.001 0.000 0.294 119 T C 0.214 174.823 174.700 -0.152 0.000 0.956 119 T CA -0.349 61.708 62.100 -0.072 0.000 0.987 119 T CB 1.095 69.950 68.868 -0.023 0.000 0.920 119 T HN 0.640 nan 8.240 nan 0.000 0.470 120 A N 3.615 126.312 122.820 -0.206 0.000 2.807 120 A HA 0.717 5.037 4.320 -0.001 0.000 0.307 120 A C 1.033 178.218 177.584 -0.665 0.000 1.532 120 A CA 0.201 52.064 52.037 -0.289 0.000 1.215 120 A CB -0.883 18.035 19.000 -0.137 0.000 1.127 120 A HN 1.220 nan 8.150 nan 0.000 0.543 121 G N 0.625 109.140 108.800 -0.476 0.000 2.278 121 G HA2 0.206 4.166 3.960 -0.001 0.000 0.265 121 G HA3 0.206 4.166 3.960 -0.001 0.000 0.265 121 G C -1.117 173.682 174.900 -0.168 0.000 1.329 121 G CA -0.539 44.315 45.100 -0.409 0.000 1.017 121 G HN 0.752 nan 8.290 nan 0.000 0.472 122 I N 1.133 121.643 120.570 -0.100 0.000 2.498 122 I HA 0.624 4.794 4.170 -0.001 0.000 0.290 122 I C 0.468 176.606 176.117 0.035 0.000 1.032 122 I CA 0.055 61.351 61.300 -0.006 0.000 1.073 122 I CB 1.819 39.839 38.000 0.034 0.000 1.251 122 I HN 2.078 nan 8.210 nan 0.000 0.426 123 G N 3.212 112.074 108.800 0.104 0.000 3.380 123 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.685 123 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.685 123 G C -0.232 174.773 174.900 0.174 0.000 1.136 123 G CA -0.625 44.588 45.100 0.189 0.000 1.011 123 G HN 0.572 nan 8.290 nan 0.000 0.471 124 S N 0.979 116.725 115.700 0.078 0.000 2.601 124 S HA 0.138 4.607 4.470 -0.001 0.000 0.244 124 S C 1.713 176.159 174.600 -0.257 0.000 1.001 124 S CA 0.301 58.391 58.200 -0.185 0.000 0.984 124 S CB 0.113 63.126 63.200 -0.313 0.000 0.842 124 S HN 0.841 nan 8.310 nan 0.000 0.474 125 D N 1.377 121.800 120.400 0.039 0.000 2.392 125 D HA -0.170 4.470 4.640 -0.001 0.000 0.228 125 D C 1.142 177.521 176.300 0.131 0.000 1.003 125 D CA 0.676 54.735 54.000 0.098 0.000 0.917 125 D CB -0.371 40.565 40.800 0.226 0.000 0.890 125 D HN 0.667 nan 8.370 nan 0.000 0.532 126 H N -0.104 119.017 119.070 0.086 0.000 2.539 126 H HA 0.241 4.796 4.556 -0.001 0.000 0.267 126 H C 0.248 175.642 175.328 0.111 0.000 0.982 126 H CA -0.250 55.894 56.048 0.160 0.000 1.146 126 H CB -0.195 29.502 29.762 -0.108 0.000 1.382 126 H HN -0.049 nan 8.280 nan 0.000 0.577 127 V N 2.170 121.881 119.914 -0.338 0.000 2.483 127 V HA 0.040 4.159 4.120 -0.001 0.000 0.295 127 V C 0.221 176.252 176.094 -0.105 0.000 1.035 127 V CA -1.001 61.170 62.300 -0.214 0.000 0.896 127 V CB 2.098 33.731 31.823 -0.317 0.000 0.986 127 V HN 0.197 nan 8.190 nan 0.000 0.447 128 D N 3.767 124.141 120.400 -0.043 0.000 2.348 128 D HA 0.099 4.739 4.640 -0.001 0.000 0.259 128 D C 1.039 177.303 176.300 -0.060 0.000 1.296 128 D CA 0.256 54.239 54.000 -0.030 0.000 0.931 128 D CB 0.828 41.624 40.800 -0.007 0.000 1.067 128 D HN 0.478 nan 8.370 nan 0.000 0.503 129 L N 2.835 124.013 121.223 -0.074 0.000 2.093 129 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 129 L C 2.315 179.152 176.870 -0.056 0.000 1.085 129 L CA 0.802 55.586 54.840 -0.093 0.000 0.755 129 L CB -0.341 41.645 42.059 -0.122 0.000 0.904 129 L HN 0.422 nan 8.230 nan 0.000 0.435 130 Q N 0.644 120.424 119.800 -0.032 0.000 2.002 130 Q HA -0.220 4.119 4.340 -0.001 0.000 0.204 130 Q C 2.255 178.242 176.000 -0.022 0.000 0.988 130 Q CA 2.502 58.293 55.803 -0.020 0.000 0.843 130 Q CB -0.426 28.306 28.738 -0.009 0.000 0.908 130 Q HN 0.412 nan 8.270 nan 0.000 0.420 131 A N 0.246 123.054 122.820 -0.020 0.000 1.948 131 A HA -0.146 4.174 4.320 -0.001 0.000 0.220 131 A C 2.290 179.858 177.584 -0.026 0.000 1.177 131 A CA 2.252 54.278 52.037 -0.018 0.000 0.636 131 A CB -1.274 17.718 19.000 -0.013 0.000 0.815 131 A HN 0.566 nan 8.150 nan 0.000 0.449 132 A N -0.357 122.438 122.820 -0.041 0.000 1.933 132 A HA -0.052 4.268 4.320 -0.001 0.000 0.218 132 A C 2.137 179.697 177.584 -0.041 0.000 1.175 132 A CA 1.456 53.463 52.037 -0.050 0.000 0.628 132 A CB -0.527 18.426 19.000 -0.079 0.000 0.814 132 A HN 0.506 nan 8.150 nan 0.000 0.444 133 I N -0.141 120.406 120.570 -0.038 0.000 2.142 133 I HA -0.234 3.936 4.170 -0.001 0.000 0.240 133 I C 1.824 177.931 176.117 -0.017 0.000 1.078 133 I CA 1.567 62.850 61.300 -0.028 0.000 1.343 133 I CB -0.402 37.583 38.000 -0.025 0.000 1.046 133 I HN 0.239 nan 8.210 nan 0.000 0.405 134 D N 0.697 121.088 120.400 -0.014 0.000 2.182 134 D HA -0.155 4.485 4.640 -0.001 0.000 0.201 134 D C 1.294 177.590 176.300 -0.006 0.000 0.986 134 D CA 1.212 55.208 54.000 -0.008 0.000 0.847 134 D CB -0.374 40.422 40.800 -0.006 0.000 0.942 134 D HN 0.471 nan 8.370 nan 0.000 0.467 135 N N 0.087 118.782 118.700 -0.009 0.000 2.214 135 N HA 0.022 4.762 4.740 -0.001 0.000 0.214 135 N C -0.403 175.105 175.510 -0.004 0.000 1.132 135 N CA -0.118 52.929 53.050 -0.004 0.000 0.856 135 N CB 0.459 38.943 38.487 -0.005 0.000 1.020 135 N HN -0.014 nan 8.380 nan 0.000 0.509 136 N N 0.841 119.537 118.700 -0.007 0.000 2.725 136 N HA -0.138 4.602 4.740 -0.001 0.000 0.249 136 N C -0.967 174.539 175.510 -0.006 0.000 1.103 136 N CA 0.471 53.519 53.050 -0.004 0.000 0.707 136 N CB -0.627 37.862 38.487 0.005 0.000 1.043 136 N HN 0.243 nan 8.380 nan 0.000 0.553 137 I N 0.698 121.255 120.570 -0.020 0.000 2.496 137 I HA 0.069 4.238 4.170 -0.001 0.000 0.285 137 I C 1.213 177.304 176.117 -0.043 0.000 1.080 137 I CA 0.195 61.474 61.300 -0.035 0.000 1.404 137 I CB 0.242 38.212 38.000 -0.050 0.000 1.403 137 I HN 0.002 nan 8.210 nan 0.000 0.539 138 T N 6.287 120.815 114.554 -0.044 0.000 2.901 138 T HA 0.362 4.712 4.350 -0.001 0.000 0.301 138 T C 0.169 174.815 174.700 -0.089 0.000 1.012 138 T CA -0.207 61.862 62.100 -0.051 0.000 1.135 138 T CB 0.773 69.622 68.868 -0.032 0.000 0.936 138 T HN 0.320 nan 8.240 nan 0.000 0.539 139 V N 2.728 122.590 119.914 -0.088 0.000 2.407 139 V HA 0.770 4.889 4.120 -0.001 0.000 0.291 139 V C 0.060 176.101 176.094 -0.088 0.000 1.018 139 V CA -0.868 61.362 62.300 -0.116 0.000 0.842 139 V CB 1.188 32.920 31.823 -0.153 0.000 0.996 139 V HN 1.079 nan 8.190 nan 0.000 0.426 140 A N 4.596 127.365 122.820 -0.086 0.000 2.423 140 A HA 1.029 5.348 4.320 -0.001 0.000 0.304 140 A C -0.581 176.960 177.584 -0.072 0.000 1.104 140 A CA -0.596 51.415 52.037 -0.043 0.000 0.757 140 A CB 1.994 20.986 19.000 -0.014 0.000 1.313 140 A HN 0.944 nan 8.150 nan 0.000 0.423 141 E N -0.649 119.522 120.200 -0.048 0.000 2.458 141 E HA 0.574 4.924 4.350 -0.001 0.000 0.278 141 E C -1.705 174.816 176.600 -0.133 0.000 1.004 141 E CA -0.944 55.404 56.400 -0.085 0.000 0.823 141 E CB 1.633 31.311 29.700 -0.037 0.000 1.396 141 E HN 0.267 nan 8.360 nan 0.000 0.463 142 V N 2.003 121.826 119.914 -0.153 0.000 2.154 142 V HA 0.153 4.272 4.120 -0.001 0.000 0.265 142 V C -0.107 175.990 176.094 0.004 0.000 1.293 142 V CA -0.460 61.700 62.300 -0.234 0.000 1.205 142 V CB -0.180 31.536 31.823 -0.178 0.000 1.306 142 V HN 0.697 nan 8.190 nan 0.000 0.479 143 T N 2.731 117.376 114.554 0.153 0.000 2.830 143 T HA -0.069 4.281 4.350 -0.001 0.000 0.282 143 T C 0.699 175.460 174.700 0.102 0.000 1.024 143 T CA 0.954 63.148 62.100 0.157 0.000 1.144 143 T CB -0.215 68.789 68.868 0.227 0.000 1.035 143 T HN 0.714 nan 8.240 nan 0.000 0.507 144 Y N -0.810 119.395 120.300 -0.158 0.000 4.929 144 Y HA -0.361 4.189 4.550 -0.001 0.000 0.253 144 Y C 2.149 177.833 175.900 -0.360 0.000 0.946 144 Y CA 0.688 58.521 58.100 -0.444 0.000 1.905 144 Y CB -2.260 35.578 38.460 -1.035 0.000 1.400 144 Y HN 0.981 nan 8.280 nan 0.000 0.531 145 C N 0.487 119.853 119.300 0.109 0.000 2.422 145 C HA -0.075 4.385 4.460 -0.001 0.000 0.279 145 C C 1.749 176.930 174.990 0.319 0.000 1.305 145 C CA 1.637 60.827 59.018 0.286 0.000 1.757 145 C CB -0.844 27.071 27.740 0.291 0.000 1.962 145 C HN 0.767 nan 8.230 nan 0.000 0.499 146 N N -0.410 118.434 118.700 0.241 0.000 2.167 146 N HA 0.138 4.878 4.740 -0.001 0.000 0.234 146 N C 0.779 176.400 175.510 0.184 0.000 1.312 146 N CA 0.458 53.648 53.050 0.234 0.000 0.861 146 N CB -0.766 37.867 38.487 0.244 0.000 1.217 146 N HN 0.326 nan 8.380 nan 0.000 0.504 147 S N 1.337 117.126 115.700 0.149 0.000 2.368 147 S HA -0.186 4.283 4.470 -0.001 0.000 0.226 147 S C 1.503 176.196 174.600 0.154 0.000 1.044 147 S CA 1.687 59.931 58.200 0.075 0.000 1.062 147 S CB -0.347 62.779 63.200 -0.124 0.000 0.931 147 S HN 0.461 nan 8.310 nan 0.000 0.440 148 N N 1.152 120.001 118.700 0.249 0.000 2.244 148 N HA 0.010 4.749 4.740 -0.001 0.000 0.183 148 N C 1.810 177.419 175.510 0.166 0.000 1.016 148 N CA 1.082 54.259 53.050 0.211 0.000 0.866 148 N CB -0.546 38.081 38.487 0.233 0.000 0.980 148 N HN 0.347 nan 8.380 nan 0.000 0.430 149 S N 0.313 116.112 115.700 0.166 0.000 2.368 149 S HA -0.038 4.431 4.470 -0.001 0.000 0.224 149 S C 2.278 176.960 174.600 0.137 0.000 1.029 149 S CA 0.752 59.035 58.200 0.138 0.000 0.988 149 S CB -0.422 62.851 63.200 0.122 0.000 0.838 149 S HN 0.073 nan 8.310 nan 0.000 0.462 150 V N 2.530 122.524 119.914 0.133 0.000 2.287 150 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 150 V C 2.790 178.969 176.094 0.141 0.000 1.053 150 V CA 1.702 64.082 62.300 0.133 0.000 1.027 150 V CB -1.436 30.462 31.823 0.124 0.000 0.646 150 V HN 0.554 nan 8.190 nan 0.000 0.447 151 A N -0.199 122.693 122.820 0.120 0.000 1.908 151 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 151 A C 2.176 179.823 177.584 0.104 0.000 1.181 151 A CA 2.067 54.165 52.037 0.102 0.000 0.627 151 A CB -0.546 18.513 19.000 0.098 0.000 0.818 151 A HN 0.644 nan 8.150 nan 0.000 0.445 152 E N -1.498 118.775 120.200 0.121 0.000 2.085 152 E HA -0.272 4.078 4.350 -0.001 0.000 0.194 152 E C 1.982 178.651 176.600 0.114 0.000 0.994 152 E CA 1.570 58.036 56.400 0.111 0.000 0.801 152 E CB -0.309 29.462 29.700 0.119 0.000 0.743 152 E HN 0.842 nan 8.360 nan 0.000 0.453 153 H N 0.156 119.253 119.070 0.045 0.000 2.353 153 H HA -0.084 4.472 4.556 -0.000 0.000 0.300 153 H C 2.017 177.351 175.328 0.011 0.000 1.090 153 H CA 1.365 57.435 56.048 0.037 0.000 1.327 153 H CB 0.002 29.799 29.762 0.059 0.000 1.383 153 H HN -0.066 nan 8.280 nan 0.000 0.508 154 V N -0.537 119.446 119.914 0.114 0.000 2.255 154 V HA -0.274 3.846 4.120 -0.001 0.000 0.247 154 V C 2.430 178.493 176.094 -0.051 0.000 1.051 154 V CA 1.771 64.084 62.300 0.022 0.000 1.018 154 V CB -0.635 31.204 31.823 0.028 0.000 0.641 154 V HN 0.304 nan 8.190 nan 0.000 0.445 155 V N -0.623 119.262 119.914 -0.048 0.000 2.358 155 V HA -0.340 3.779 4.120 -0.001 0.000 0.246 155 V C 2.307 178.322 176.094 -0.131 0.000 1.047 155 V CA 2.438 64.669 62.300 -0.115 0.000 1.035 155 V CB -0.605 31.171 31.823 -0.077 0.000 0.658 155 V HN 0.547 nan 8.190 nan 0.000 0.452 156 M N -0.773 118.771 119.600 -0.094 0.000 2.080 156 M HA -0.268 4.212 4.480 -0.001 0.000 0.260 156 M C 2.211 178.434 176.300 -0.128 0.000 1.068 156 M CA 2.195 57.430 55.300 -0.108 0.000 1.109 156 M CB -0.133 32.379 32.600 -0.148 0.000 1.342 156 M HN 0.261 nan 8.290 nan 0.000 0.405 157 M N -0.887 118.620 119.600 -0.155 0.000 2.254 157 M HA -0.156 4.324 4.480 -0.001 0.000 0.265 157 M C 1.932 178.144 176.300 -0.147 0.000 1.066 157 M CA 0.949 56.163 55.300 -0.142 0.000 1.123 157 M CB -0.256 32.256 32.600 -0.146 0.000 1.388 157 M HN 0.198 nan 8.290 nan 0.000 0.425 158 V N 0.933 120.747 119.914 -0.167 0.000 2.261 158 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 158 V C 2.265 178.214 176.094 -0.243 0.000 1.047 158 V CA 1.777 63.950 62.300 -0.210 0.000 1.015 158 V CB -0.674 31.015 31.823 -0.224 0.000 0.642 158 V HN 0.450 nan 8.190 nan 0.000 0.446 159 L N 0.351 121.439 121.223 -0.225 0.000 2.046 159 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 159 L C 2.678 179.464 176.870 -0.141 0.000 1.077 159 L CA 1.785 56.505 54.840 -0.201 0.000 0.747 159 L CB -1.218 40.738 42.059 -0.171 0.000 0.896 159 L HN 0.470 nan 8.230 nan 0.000 0.432 160 G N -0.031 108.719 108.800 -0.082 0.000 2.418 160 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 160 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 160 G C 1.656 176.556 174.900 -0.000 0.000 1.158 160 G CA 0.573 45.687 45.100 0.024 0.000 0.771 160 G HN 0.192 nan 8.290 nan 0.000 0.545 161 L N 0.052 121.229 121.223 -0.077 0.000 1.994 161 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 161 L C 3.039 179.812 176.870 -0.161 0.000 1.071 161 L CA 0.754 55.551 54.840 -0.072 0.000 0.745 161 L CB -0.374 41.623 42.059 -0.103 0.000 0.892 161 L HN 0.119 nan 8.230 nan 0.000 0.431 162 V N -0.364 119.321 119.914 -0.383 0.000 2.427 162 V HA -0.211 3.909 4.120 -0.001 0.000 0.248 162 V C 2.265 178.286 176.094 -0.122 0.000 1.051 162 V CA 1.586 63.600 62.300 -0.477 0.000 1.048 162 V CB -0.611 30.888 31.823 -0.541 0.000 0.666 162 V HN 0.430 nan 8.190 nan 0.000 0.456 163 R N -0.084 120.359 120.500 -0.095 0.000 2.300 163 R HA 0.136 4.476 4.340 -0.001 0.000 0.199 163 R C 0.708 177.005 176.300 -0.005 0.000 0.920 163 R CA 0.353 56.423 56.100 -0.050 0.000 1.046 163 R CB -0.158 30.094 30.300 -0.080 0.000 0.984 163 R HN 0.487 nan 8.270 nan 0.000 0.493 164 N N -0.425 118.295 118.700 0.033 0.000 2.814 164 N HA -0.233 4.507 4.740 -0.001 0.000 0.247 164 N C 0.211 175.819 175.510 0.163 0.000 1.089 164 N CA 0.187 53.290 53.050 0.089 0.000 0.682 164 N CB -1.406 37.120 38.487 0.066 0.000 0.970 164 N HN 0.262 nan 8.380 nan 0.000 0.554 165 Y N 0.749 121.051 120.300 0.003 0.000 2.097 165 Y HA -0.135 4.415 4.550 -0.001 0.000 0.282 165 Y C 1.921 177.854 175.900 0.054 0.000 1.152 165 Y CA 1.812 59.922 58.100 0.016 0.000 1.136 165 Y CB -0.274 38.178 38.460 -0.014 0.000 0.975 165 Y HN 0.370 nan 8.280 nan 0.000 0.498 166 I N 0.814 121.438 120.570 0.091 0.000 2.142 166 I HA -0.208 3.962 4.170 -0.001 0.000 0.240 166 I C -0.343 175.795 176.117 0.035 0.000 1.078 166 I CA 1.411 62.683 61.300 -0.046 0.000 1.343 166 I CB -2.785 35.199 38.000 -0.026 0.000 1.046 166 I HN 0.131 nan 8.210 nan 0.000 0.405 167 P HA -0.062 nan 4.420 nan 0.000 0.218 167 P C 1.913 179.302 177.300 0.148 0.000 1.148 167 P CA 1.365 64.505 63.100 0.067 0.000 0.822 167 P CB -0.031 31.748 31.700 0.131 0.000 0.784 168 S N -1.373 114.456 115.700 0.214 0.000 2.371 168 S HA -0.171 4.298 4.470 -0.001 0.000 0.224 168 S C 1.916 176.645 174.600 0.215 0.000 1.029 168 S CA 1.156 59.509 58.200 0.255 0.000 0.978 168 S CB -1.166 62.150 63.200 0.194 0.000 0.833 168 S HN 0.321 nan 8.310 nan 0.000 0.466 169 H N 1.932 121.056 119.070 0.090 0.000 2.387 169 H HA -0.083 4.472 4.556 -0.001 0.000 0.299 169 H C 1.578 176.913 175.328 0.012 0.000 1.099 169 H CA 1.801 57.867 56.048 0.030 0.000 1.315 169 H CB -0.313 29.374 29.762 -0.126 0.000 1.380 169 H HN 0.175 nan 8.280 nan 0.000 0.513 170 D N -0.286 120.070 120.400 -0.073 0.000 2.123 170 D HA -0.185 4.455 4.640 -0.001 0.000 0.196 170 D C 1.952 178.142 176.300 -0.183 0.000 0.992 170 D CA 1.212 55.093 54.000 -0.199 0.000 0.833 170 D CB -0.627 40.020 40.800 -0.255 0.000 0.954 170 D HN 0.534 nan 8.370 nan 0.000 0.455 171 W N 1.462 122.722 121.300 -0.067 0.000 2.363 171 W HA -0.108 4.551 4.660 -0.000 0.000 0.296 171 W C 2.609 179.095 176.519 -0.054 0.000 1.212 171 W CA 0.971 58.288 57.345 -0.047 0.000 1.260 171 W CB -0.208 29.226 29.460 -0.043 0.000 1.131 171 W HN -0.060 nan 8.180 nan 0.000 0.530 172 A N 1.227 124.113 122.820 0.109 0.000 1.898 172 A HA -0.214 4.106 4.320 -0.001 0.000 0.216 172 A C 1.981 179.545 177.584 -0.033 0.000 1.181 172 A CA 1.969 54.031 52.037 0.041 0.000 0.620 172 A CB -0.858 18.141 19.000 -0.001 0.000 0.819 172 A HN 0.465 nan 8.150 nan 0.000 0.442 173 R N -1.084 119.298 120.500 -0.196 0.000 2.200 173 R HA 0.066 4.406 4.340 -0.001 0.000 0.208 173 R C 0.490 176.753 176.300 -0.061 0.000 1.033 173 R CA 1.215 57.218 56.100 -0.161 0.000 1.000 173 R CB -0.393 29.747 30.300 -0.267 0.000 0.906 173 R HN 0.292 nan 8.270 nan 0.000 0.462 174 N N 0.701 119.377 118.700 -0.040 0.000 2.383 174 N HA 0.056 4.796 4.740 -0.001 0.000 0.192 174 N C 0.558 176.109 175.510 0.069 0.000 1.141 174 N CA 1.020 54.068 53.050 -0.004 0.000 0.851 174 N CB 1.063 39.520 38.487 -0.051 0.000 0.976 174 N HN 0.605 nan 8.380 nan 0.000 0.465 175 G N -0.634 108.224 108.800 0.097 0.000 2.157 175 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.248 175 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.248 175 G C 0.551 175.567 174.900 0.194 0.000 0.979 175 G CA 0.125 45.302 45.100 0.128 0.000 0.650 175 G HN 0.612 nan 8.290 nan 0.000 0.529 176 G N -2.106 106.863 108.800 0.283 0.000 2.510 176 G HA2 0.520 4.480 3.960 -0.001 0.000 0.280 176 G HA3 0.520 4.480 3.960 -0.001 0.000 0.280 176 G C 0.565 175.676 174.900 0.350 0.000 1.386 176 G CA 0.299 45.596 45.100 0.329 0.000 1.047 176 G HN 0.549 nan 8.290 nan 0.000 0.527 177 W N -1.511 119.778 121.300 -0.018 0.000 5.240 177 W HA 0.007 4.666 4.660 -0.001 0.000 0.175 177 W C 0.002 176.410 176.519 -0.185 0.000 1.922 177 W CA 0.408 57.718 57.345 -0.058 0.000 2.107 177 W CB 0.124 29.552 29.460 -0.053 0.000 0.882 177 W HN 0.589 nan 8.180 nan 0.000 1.029 178 N N 1.502 120.113 118.700 -0.149 0.000 2.727 178 N HA -0.247 4.493 4.740 -0.001 0.000 0.249 178 N C 0.510 175.719 175.510 -0.501 0.000 1.048 178 N CA 1.025 53.760 53.050 -0.524 0.000 0.714 178 N CB -1.272 36.459 38.487 -1.260 0.000 0.959 178 N HN 0.048 nan 8.380 nan 0.000 0.544 179 I N -0.503 119.856 120.570 -0.351 0.000 2.118 179 I HA -0.296 3.874 4.170 -0.001 0.000 0.241 179 I C 2.576 178.556 176.117 -0.229 0.000 1.070 179 I CA 2.086 63.196 61.300 -0.315 0.000 1.327 179 I CB -1.592 36.288 38.000 -0.200 0.000 1.034 179 I HN 0.492 nan 8.210 nan 0.000 0.405 180 A N 0.421 123.133 122.820 -0.181 0.000 1.972 180 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 180 A C 1.969 179.466 177.584 -0.145 0.000 1.169 180 A CA 1.814 53.768 52.037 -0.137 0.000 0.635 180 A CB -0.609 18.332 19.000 -0.098 0.000 0.810 180 A HN 0.447 nan 8.150 nan 0.000 0.446 181 D N -0.504 119.760 120.400 -0.227 0.000 2.178 181 D HA -0.106 4.534 4.640 -0.001 0.000 0.202 181 D C 1.954 178.220 176.300 -0.058 0.000 0.974 181 D CA 1.379 55.279 54.000 -0.167 0.000 0.841 181 D CB -0.309 40.247 40.800 -0.405 0.000 0.953 181 D HN 0.482 nan 8.370 nan 0.000 0.478 182 C N 0.450 119.670 119.300 -0.133 0.000 2.486 182 C HA -0.042 4.417 4.460 -0.001 0.000 0.279 182 C C 2.678 177.641 174.990 -0.045 0.000 1.302 182 C CA 0.482 59.485 59.018 -0.025 0.000 1.720 182 C CB -0.607 27.082 27.740 -0.085 0.000 2.030 182 C HN 0.296 nan 8.230 nan 0.000 0.490 183 V N -0.715 119.140 119.914 -0.098 0.000 3.647 183 V HA 0.413 4.533 4.120 -0.001 0.000 0.279 183 V C 2.080 178.088 176.094 -0.143 0.000 1.314 183 V CA 1.113 63.339 62.300 -0.123 0.000 1.125 183 V CB -1.115 30.628 31.823 -0.134 0.000 0.907 183 V HN 0.300 nan 8.190 nan 0.000 0.434 184 A N 1.648 124.412 122.820 -0.094 0.000 2.032 184 A HA -0.085 4.235 4.320 -0.001 0.000 0.221 184 A C 2.097 179.627 177.584 -0.091 0.000 1.165 184 A CA 1.811 53.803 52.037 -0.075 0.000 0.645 184 A CB -0.363 18.623 19.000 -0.023 0.000 0.807 184 A HN 0.667 nan 8.150 nan 0.000 0.453 185 R N -0.972 119.477 120.500 -0.085 0.000 2.727 185 R HA 0.261 4.601 4.340 -0.001 0.000 0.410 185 R C -0.398 175.843 176.300 -0.099 0.000 1.101 185 R CA 0.066 56.135 56.100 -0.052 0.000 1.045 185 R CB 0.560 30.858 30.300 -0.003 0.000 1.380 185 R HN 0.218 nan 8.270 nan 0.000 0.587 186 S N 0.684 116.210 115.700 -0.290 0.000 2.474 186 S HA 0.500 4.970 4.470 -0.001 0.000 0.321 186 S C -1.123 173.194 174.600 -0.471 0.000 1.080 186 S CA -0.426 57.630 58.200 -0.240 0.000 1.106 186 S CB 0.356 63.465 63.200 -0.152 0.000 0.984 186 S HN 0.199 nan 8.310 nan 0.000 0.464 187 Y N 1.713 122.008 120.300 -0.008 0.000 2.598 187 Y HA 0.468 5.017 4.550 -0.001 0.000 0.340 187 Y C 0.323 176.200 175.900 -0.038 0.000 1.038 187 Y CA -1.101 56.995 58.100 -0.007 0.000 1.100 187 Y CB 0.935 39.408 38.460 0.022 0.000 1.281 187 Y HN 0.487 nan 8.280 nan 0.000 0.488 188 D N 0.185 120.664 120.400 0.132 0.000 2.313 188 D HA 0.181 4.821 4.640 -0.001 0.000 0.247 188 D C 0.971 177.300 176.300 0.049 0.000 1.094 188 D CA -0.041 53.997 54.000 0.064 0.000 0.925 188 D CB 1.765 42.601 40.800 0.059 0.000 1.188 188 D HN 0.419 nan 8.370 nan 0.000 0.430 189 V N -1.299 118.616 119.914 0.003 0.000 3.235 189 V HA 0.044 4.163 4.120 -0.001 0.000 0.259 189 V C 0.844 176.934 176.094 -0.007 0.000 1.133 189 V CA 0.207 62.483 62.300 -0.041 0.000 1.128 189 V CB -0.749 30.991 31.823 -0.139 0.000 0.757 189 V HN 0.507 nan 8.190 nan 0.000 0.469 190 E N 1.445 121.666 120.200 0.035 0.000 2.694 190 E HA 0.235 4.585 4.350 -0.001 0.000 0.250 190 E C 1.373 177.956 176.600 -0.027 0.000 0.963 190 E CA 1.032 57.443 56.400 0.018 0.000 0.949 190 E CB -0.298 29.420 29.700 0.031 0.000 0.911 190 E HN 0.810 nan 8.360 nan 0.000 0.500 191 G N 3.753 112.481 108.800 -0.120 0.000 2.199 191 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.254 191 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.254 191 G C 0.359 175.202 174.900 -0.095 0.000 0.982 191 G CA 0.303 45.308 45.100 -0.158 0.000 0.632 191 G HN 0.519 nan 8.290 nan 0.000 0.529 192 M N 0.950 120.514 119.600 -0.060 0.000 2.227 192 M HA 0.361 4.840 4.480 -0.001 0.000 0.316 192 M C 0.501 176.805 176.300 0.007 0.000 1.144 192 M CA -0.297 55.025 55.300 0.037 0.000 1.121 192 M CB 0.519 33.135 32.600 0.026 0.000 1.440 192 M HN 0.162 nan 8.290 nan 0.000 0.473 193 H N 0.568 119.727 119.070 0.147 0.000 2.489 193 H HA 0.452 5.007 4.556 -0.001 0.000 0.322 193 H C -1.073 174.314 175.328 0.097 0.000 1.091 193 H CA -0.389 55.782 56.048 0.204 0.000 1.291 193 H CB 1.760 31.594 29.762 0.120 0.000 1.436 193 H HN 0.353 nan 8.280 nan 0.000 0.480 194 V N 2.902 122.952 119.914 0.227 0.000 2.709 194 V HA 0.727 4.847 4.120 -0.001 0.000 0.308 194 V C -0.469 175.727 176.094 0.170 0.000 1.062 194 V CA -0.379 61.996 62.300 0.125 0.000 0.901 194 V CB 1.929 33.787 31.823 0.060 0.000 1.003 194 V HN 0.896 nan 8.190 nan 0.000 0.425 195 G N 2.490 111.346 108.800 0.094 0.000 2.519 195 G HA2 0.610 4.570 3.960 -0.001 0.000 0.307 195 G HA3 0.610 4.570 3.960 -0.001 0.000 0.307 195 G C -0.877 174.083 174.900 0.100 0.000 1.266 195 G CA -0.419 44.752 45.100 0.118 0.000 0.970 195 G HN 0.915 nan 8.290 nan 0.000 0.481 196 T N -0.036 114.600 114.554 0.137 0.000 2.829 196 T HA 0.451 4.801 4.350 -0.001 0.000 0.280 196 T C -0.253 174.517 174.700 0.117 0.000 0.999 196 T CA -0.395 61.776 62.100 0.118 0.000 0.983 196 T CB 1.208 70.148 68.868 0.120 0.000 0.968 196 T HN 0.370 nan 8.240 nan 0.000 0.446 197 V N 4.959 124.930 119.914 0.096 0.000 2.387 197 V HA 0.615 4.734 4.120 -0.001 0.000 0.260 197 V C 0.684 176.834 176.094 0.093 0.000 1.054 197 V CA 0.346 62.693 62.300 0.079 0.000 0.967 197 V CB -0.809 31.069 31.823 0.090 0.000 1.036 197 V HN 1.456 nan 8.190 nan 0.000 0.481 198 A N 4.611 127.506 122.820 0.126 0.000 2.435 198 A HA 0.359 4.679 4.320 -0.001 0.000 0.686 198 A C 0.113 177.792 177.584 0.158 0.000 0.138 198 A CA -0.044 52.082 52.037 0.147 0.000 0.024 198 A CB -1.146 17.909 19.000 0.092 0.000 3.974 198 A HN 2.307 nan 8.150 nan 0.000 0.548 199 A N 2.217 125.142 122.820 0.174 0.000 3.253 199 A HA 0.714 5.033 4.320 -0.001 0.000 0.290 199 A C 0.999 178.614 177.584 0.051 0.000 0.950 199 A CA 1.053 53.146 52.037 0.093 0.000 0.986 199 A CB -0.570 18.442 19.000 0.021 0.000 1.104 199 A HN 2.549 nan 8.150 nan 0.000 0.481 200 G N 0.069 108.891 108.800 0.037 0.000 2.783 200 G HA2 0.308 4.268 3.960 -0.001 0.000 0.182 200 G HA3 0.308 4.268 3.960 -0.001 0.000 0.182 200 G C 0.913 175.792 174.900 -0.035 0.000 1.516 200 G CA -0.348 44.753 45.100 0.001 0.000 1.079 200 G HN 0.486 nan 8.290 nan 0.000 0.573 201 R N -0.846 119.585 120.500 -0.116 0.000 2.083 201 R HA -0.025 4.315 4.340 -0.001 0.000 0.237 201 R C 2.553 178.802 176.300 -0.086 0.000 1.137 201 R CA 1.460 57.442 56.100 -0.197 0.000 0.951 201 R CB -0.450 29.455 30.300 -0.658 0.000 0.851 201 R HN 0.455 nan 8.270 nan 0.000 0.434 202 I N -0.188 120.342 120.570 -0.067 0.000 2.133 202 I HA -0.141 4.029 4.170 -0.001 0.000 0.238 202 I C 2.609 178.742 176.117 0.027 0.000 1.074 202 I CA 1.543 62.843 61.300 0.001 0.000 1.342 202 I CB -0.837 37.171 38.000 0.013 0.000 1.053 202 I HN 0.314 nan 8.210 nan 0.000 0.404 203 G N 1.123 109.938 108.800 0.026 0.000 2.418 203 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.217 203 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.217 203 G C 1.659 176.576 174.900 0.028 0.000 1.158 203 G CA 0.498 45.623 45.100 0.041 0.000 0.771 203 G HN 0.203 nan 8.290 nan 0.000 0.545 204 L N 0.821 122.050 121.223 0.011 0.000 2.046 204 L HA 0.049 4.389 4.340 -0.001 0.000 0.208 204 L C 2.734 179.620 176.870 0.026 0.000 1.077 204 L CA 2.108 56.944 54.840 -0.006 0.000 0.747 204 L CB -0.689 41.365 42.059 -0.007 0.000 0.896 204 L HN 0.237 nan 8.230 nan 0.000 0.432 205 R N -0.711 119.820 120.500 0.050 0.000 2.083 205 R HA -0.130 4.210 4.340 -0.001 0.000 0.237 205 R C 2.092 178.431 176.300 0.065 0.000 1.137 205 R CA 2.167 58.311 56.100 0.074 0.000 0.951 205 R CB -1.092 29.270 30.300 0.104 0.000 0.851 205 R HN 0.275 nan 8.270 nan 0.000 0.434 206 V N 1.151 121.099 119.914 0.056 0.000 2.252 206 V HA -0.322 3.797 4.120 -0.001 0.000 0.249 206 V C 2.443 178.564 176.094 0.044 0.000 1.056 206 V CA 2.292 64.620 62.300 0.046 0.000 1.022 206 V CB -0.616 31.230 31.823 0.039 0.000 0.641 206 V HN 0.342 nan 8.190 nan 0.000 0.445 207 L N -0.750 120.498 121.223 0.041 0.000 1.990 207 L HA -0.274 4.066 4.340 -0.001 0.000 0.213 207 L C 2.811 179.712 176.870 0.051 0.000 1.072 207 L CA 2.044 56.909 54.840 0.042 0.000 0.755 207 L CB -0.695 41.373 42.059 0.015 0.000 0.889 207 L HN 0.252 nan 8.230 nan 0.000 0.432 208 R N -0.105 120.423 120.500 0.047 0.000 2.091 208 R HA -0.162 4.178 4.340 -0.001 0.000 0.238 208 R C 2.268 178.619 176.300 0.085 0.000 1.136 208 R CA 1.300 57.434 56.100 0.057 0.000 0.959 208 R CB -0.400 29.931 30.300 0.052 0.000 0.856 208 R HN 0.368 nan 8.270 nan 0.000 0.437 209 L N 0.308 121.590 121.223 0.098 0.000 2.141 209 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 209 L C 2.093 179.108 176.870 0.242 0.000 1.094 209 L CA 0.926 55.855 54.840 0.149 0.000 0.763 209 L CB -0.252 41.882 42.059 0.125 0.000 0.908 209 L HN 0.196 nan 8.230 nan 0.000 0.437 210 L N -0.741 120.577 121.223 0.158 0.000 2.446 210 L HA 0.053 4.393 4.340 -0.001 0.000 0.219 210 L C 2.799 179.808 176.870 0.232 0.000 1.116 210 L CA 0.321 55.263 54.840 0.170 0.000 0.844 210 L CB -0.549 41.509 42.059 -0.002 0.000 0.970 210 L HN 0.168 nan 8.230 nan 0.000 0.457 211 A N 1.700 124.609 122.820 0.149 0.000 1.892 211 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 211 A C -0.098 177.537 177.584 0.085 0.000 1.188 211 A CA 1.936 54.030 52.037 0.095 0.000 0.631 211 A CB -1.792 17.244 19.000 0.059 0.000 0.822 211 A HN 0.305 nan 8.150 nan 0.000 0.447 212 P HA 0.019 nan 4.420 nan 0.000 0.241 212 P C 0.563 177.793 177.300 -0.117 0.000 1.191 212 P CA 0.391 63.460 63.100 -0.051 0.000 0.771 212 P CB -0.237 31.388 31.700 -0.125 0.000 0.929 213 F N 1.066 120.990 119.950 -0.043 0.000 2.771 213 F HA -0.011 4.516 4.527 -0.001 0.000 0.299 213 F C 0.710 176.462 175.800 -0.080 0.000 1.177 213 F CA 0.674 58.641 58.000 -0.056 0.000 1.450 213 F CB -0.809 38.158 39.000 -0.055 0.000 1.114 213 F HN -0.078 nan 8.300 nan 0.000 0.587 214 D N -0.040 120.393 120.400 0.055 0.000 2.837 214 D HA -0.230 4.410 4.640 -0.001 0.000 0.230 214 D C 0.213 176.418 176.300 -0.158 0.000 1.152 214 D CA 0.631 54.599 54.000 -0.053 0.000 0.736 214 D CB -1.503 39.259 40.800 -0.063 0.000 1.084 214 D HN 0.288 nan 8.370 nan 0.000 0.429 215 M N -0.418 119.125 119.600 -0.096 0.000 2.228 215 M HA 0.179 4.659 4.480 -0.001 0.000 0.326 215 M C 0.660 176.807 176.300 -0.255 0.000 1.122 215 M CA 0.196 55.384 55.300 -0.187 0.000 1.161 215 M CB 0.598 33.162 32.600 -0.060 0.000 1.437 215 M HN -0.019 nan 8.290 nan 0.000 0.465 216 H N 1.855 120.856 119.070 -0.116 0.000 2.552 216 H HA 0.438 4.993 4.556 -0.001 0.000 0.311 216 H C -0.950 174.407 175.328 0.048 0.000 1.071 216 H CA -0.498 55.475 56.048 -0.124 0.000 1.307 216 H CB 0.538 30.046 29.762 -0.423 0.000 1.416 216 H HN 0.420 nan 8.280 nan 0.000 0.464 217 L N 4.411 125.721 121.223 0.145 0.000 2.307 217 L HA 0.401 4.740 4.340 -0.001 0.000 0.282 217 L C 0.141 177.083 176.870 0.121 0.000 1.051 217 L CA -0.541 54.401 54.840 0.169 0.000 0.804 217 L CB 0.839 42.969 42.059 0.118 0.000 1.197 217 L HN 0.630 nan 8.230 nan 0.000 0.431 218 H N 2.463 121.677 119.070 0.239 0.000 2.717 218 H HA 0.505 5.061 4.556 -0.001 0.000 0.366 218 H C -1.439 174.078 175.328 0.316 0.000 1.132 218 H CA -0.526 55.696 56.048 0.290 0.000 1.180 218 H CB 2.795 32.663 29.762 0.177 0.000 1.678 218 H HN 0.605 nan 8.280 nan 0.000 0.537 219 Y N -0.560 119.896 120.300 0.260 0.000 2.597 219 Y HA 0.594 5.144 4.550 -0.000 0.000 0.340 219 Y C -1.116 174.810 175.900 0.044 0.000 1.097 219 Y CA -0.895 57.298 58.100 0.154 0.000 1.037 219 Y CB 1.938 40.511 38.460 0.189 0.000 1.305 219 Y HN 0.557 nan 8.280 nan 0.000 0.463 220 T N 1.521 116.010 114.554 -0.108 0.000 2.883 220 T HA 0.656 5.005 4.350 -0.001 0.000 0.296 220 T C -2.153 172.543 174.700 -0.008 0.000 1.117 220 T CA -0.168 61.685 62.100 -0.412 0.000 1.006 220 T CB 1.752 70.321 68.868 -0.498 0.000 1.191 220 T HN 0.949 nan 8.240 nan 0.000 0.508 221 D N -0.690 119.719 120.400 0.014 0.000 2.808 221 D HA 0.240 4.880 4.640 -0.001 0.000 0.294 221 D C 1.100 177.547 176.300 0.245 0.000 1.278 221 D CA -0.555 53.588 54.000 0.237 0.000 0.756 221 D CB 1.282 42.360 40.800 0.464 0.000 1.271 221 D HN 0.243 nan 8.370 nan 0.000 0.425 222 R N -0.698 119.930 120.500 0.213 0.000 2.082 222 R HA -0.014 4.325 4.340 -0.001 0.000 0.234 222 R C 0.821 177.104 176.300 -0.028 0.000 1.136 222 R CA 1.491 57.653 56.100 0.103 0.000 0.935 222 R CB -0.866 29.564 30.300 0.216 0.000 0.842 222 R HN 0.443 nan 8.270 nan 0.000 0.430 223 H N -0.829 118.369 119.070 0.213 0.000 2.670 223 H HA 0.475 5.030 4.556 -0.000 0.000 0.361 223 H C -0.070 175.289 175.328 0.052 0.000 1.169 223 H CA -1.005 55.111 56.048 0.114 0.000 1.198 223 H CB 1.320 31.110 29.762 0.047 0.000 1.700 223 H HN 0.117 nan 8.280 nan 0.000 0.542 224 R N 0.687 121.064 120.500 -0.205 0.000 2.738 224 R HA 0.159 4.498 4.340 -0.001 0.000 0.268 224 R C 0.208 176.527 176.300 0.032 0.000 1.062 224 R CA -0.367 55.520 56.100 -0.355 0.000 1.158 224 R CB 0.573 30.435 30.300 -0.729 0.000 1.046 224 R HN 0.327 nan 8.270 nan 0.000 0.493 225 L N 2.544 123.857 121.223 0.150 0.000 2.466 225 L HA 0.238 4.577 4.340 -0.001 0.000 0.257 225 L C -1.834 175.033 176.870 -0.005 0.000 1.189 225 L CA -1.889 52.975 54.840 0.040 0.000 0.813 225 L CB 0.356 42.373 42.059 -0.070 0.000 1.118 225 L HN 0.362 nan 8.230 nan 0.000 0.471 226 P HA -0.033 nan 4.420 nan 0.000 0.265 226 P C 0.218 177.507 177.300 -0.020 0.000 1.193 226 P CA 0.073 63.161 63.100 -0.021 0.000 0.765 226 P CB 0.525 32.216 31.700 -0.014 0.000 0.823 227 E N 2.901 123.086 120.200 -0.025 0.000 2.171 227 E HA -0.276 4.074 4.350 -0.001 0.000 0.197 227 E C 1.771 178.366 176.600 -0.008 0.000 0.997 227 E CA 1.406 57.795 56.400 -0.018 0.000 0.810 227 E CB -0.261 29.424 29.700 -0.025 0.000 0.738 227 E HN 0.521 nan 8.360 nan 0.000 0.467 228 A N 0.263 123.078 122.820 -0.009 0.000 1.892 228 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 228 A C 2.397 179.979 177.584 -0.003 0.000 1.188 228 A CA 1.851 53.885 52.037 -0.005 0.000 0.631 228 A CB -0.845 18.152 19.000 -0.004 0.000 0.822 228 A HN 0.230 nan 8.150 nan 0.000 0.447 229 V N 0.018 119.927 119.914 -0.009 0.000 2.295 229 V HA -0.286 3.834 4.120 -0.001 0.000 0.246 229 V C 2.402 178.489 176.094 -0.012 0.000 1.049 229 V CA 2.319 64.609 62.300 -0.017 0.000 1.024 229 V CB -1.010 30.791 31.823 -0.038 0.000 0.648 229 V HN 0.649 nan 8.190 nan 0.000 0.447 230 E N 0.140 120.342 120.200 0.003 0.000 2.058 230 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 230 E C 2.454 179.077 176.600 0.038 0.000 0.997 230 E CA 1.818 58.244 56.400 0.043 0.000 0.801 230 E CB -0.183 29.568 29.700 0.084 0.000 0.746 230 E HN 0.466 nan 8.360 nan 0.000 0.450 231 K N 0.571 120.985 120.400 0.023 0.000 2.057 231 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 231 K C 2.054 178.664 176.600 0.017 0.000 1.050 231 K CA 1.323 57.621 56.287 0.019 0.000 0.935 231 K CB -0.448 32.059 32.500 0.012 0.000 0.715 231 K HN 0.397 nan 8.250 nan 0.000 0.439 232 E N 0.716 120.923 120.200 0.011 0.000 2.070 232 E HA -0.195 4.155 4.350 -0.001 0.000 0.197 232 E C 1.439 178.048 176.600 0.016 0.000 1.004 232 E CA 1.635 58.042 56.400 0.011 0.000 0.805 232 E CB -0.112 29.592 29.700 0.007 0.000 0.744 232 E HN 0.411 nan 8.360 nan 0.000 0.451 233 L N 0.166 121.400 121.223 0.018 0.000 2.667 233 L HA 0.090 4.429 4.340 -0.001 0.000 0.232 233 L C 0.693 177.587 176.870 0.040 0.000 1.138 233 L CA -0.027 54.828 54.840 0.026 0.000 0.921 233 L CB -0.075 41.994 42.059 0.018 0.000 1.180 233 L HN 0.013 nan 8.230 nan 0.000 0.487 234 N N 1.215 119.939 118.700 0.040 0.000 2.696 234 N HA -0.156 4.584 4.740 -0.001 0.000 0.256 234 N C 0.066 175.611 175.510 0.059 0.000 1.031 234 N CA 0.246 53.324 53.050 0.047 0.000 0.730 234 N CB -1.509 37.008 38.487 0.050 0.000 0.894 234 N HN 0.283 nan 8.380 nan 0.000 0.544 235 L N 0.290 121.565 121.223 0.087 0.000 2.395 235 L HA 0.399 4.738 4.340 -0.001 0.000 0.269 235 L C 1.108 178.063 176.870 0.142 0.000 1.133 235 L CA -0.210 54.721 54.840 0.152 0.000 0.812 235 L CB 1.248 43.459 42.059 0.253 0.000 1.125 235 L HN 0.253 nan 8.230 nan 0.000 0.452 236 T N 2.010 116.614 114.554 0.083 0.000 2.758 236 T HA 0.193 4.542 4.350 -0.001 0.000 0.285 236 T C -0.584 174.201 174.700 0.141 0.000 0.981 236 T CA -0.342 61.761 62.100 0.004 0.000 0.965 236 T CB 0.774 69.485 68.868 -0.261 0.000 0.927 236 T HN 0.462 nan 8.240 nan 0.000 0.448 237 W N 5.666 126.873 121.300 -0.155 0.000 2.376 237 W HA 0.341 5.001 4.660 -0.001 0.000 0.322 237 W C -1.098 175.175 176.519 -0.410 0.000 1.160 237 W CA -0.516 56.635 57.345 -0.323 0.000 1.218 237 W CB 0.594 29.872 29.460 -0.303 0.000 1.205 237 W HN 0.639 nan 8.180 nan 0.000 0.559 238 H N 4.314 122.722 119.070 -1.103 0.000 2.529 238 H HA 0.316 4.872 4.556 -0.001 0.000 0.348 238 H C 0.650 175.015 175.328 -1.605 0.000 1.079 238 H CA 0.009 55.460 56.048 -0.996 0.000 1.198 238 H CB 2.087 31.493 29.762 -0.594 0.000 1.521 238 H HN 0.604 nan 8.280 nan 0.000 0.514 239 A N 2.983 125.240 122.820 -0.938 0.000 2.066 239 A HA -0.043 4.276 4.320 -0.001 0.000 0.218 239 A C 1.141 178.465 177.584 -0.433 0.000 1.157 239 A CA 1.394 53.088 52.037 -0.572 0.000 0.670 239 A CB -0.114 18.837 19.000 -0.081 0.000 0.804 239 A HN 0.704 nan 8.150 nan 0.000 0.453 240 T N -5.383 108.930 114.554 -0.400 0.000 2.896 240 T HA 0.522 4.872 4.350 -0.001 0.000 0.297 240 T C 0.524 174.980 174.700 -0.407 0.000 1.108 240 T CA -0.743 61.164 62.100 -0.322 0.000 1.004 240 T CB 1.424 70.161 68.868 -0.217 0.000 1.159 240 T HN 0.217 nan 8.240 nan 0.000 0.499 241 R N 0.566 120.823 120.500 -0.405 0.000 2.091 241 R HA -0.110 4.230 4.340 -0.001 0.000 0.238 241 R C 1.796 177.493 176.300 -1.005 0.000 1.136 241 R CA 1.865 57.586 56.100 -0.633 0.000 0.959 241 R CB -0.325 29.714 30.300 -0.436 0.000 0.856 241 R HN 0.701 nan 8.270 nan 0.000 0.437 242 E N 0.471 120.310 120.200 -0.601 0.000 2.150 242 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 242 E C 1.446 177.812 176.600 -0.390 0.000 0.985 242 E CA 0.988 57.108 56.400 -0.466 0.000 0.814 242 E CB -0.024 29.578 29.700 -0.162 0.000 0.752 242 E HN 0.269 nan 8.360 nan 0.000 0.466 243 D N -0.109 120.091 120.400 -0.334 0.000 2.224 243 D HA -0.108 4.532 4.640 -0.001 0.000 0.205 243 D C 1.811 177.925 176.300 -0.309 0.000 0.965 243 D CA 0.628 54.497 54.000 -0.218 0.000 0.852 243 D CB -0.072 40.660 40.800 -0.114 0.000 0.947 243 D HN 0.217 nan 8.370 nan 0.000 0.494 244 M N -0.098 119.141 119.600 -0.602 0.000 2.132 244 M HA -0.210 4.269 4.480 -0.001 0.000 0.263 244 M C 1.767 177.678 176.300 -0.647 0.000 1.065 244 M CA 1.293 56.030 55.300 -0.939 0.000 1.122 244 M CB -0.045 32.001 32.600 -0.924 0.000 1.365 244 M HN -0.083 nan 8.290 nan 0.000 0.411 245 Y N -0.016 119.956 120.300 -0.548 0.000 2.165 245 Y HA -0.078 4.472 4.550 -0.001 0.000 0.286 245 Y C 2.566 178.121 175.900 -0.574 0.000 1.155 245 Y CA 1.330 58.986 58.100 -0.740 0.000 1.164 245 Y CB -1.757 36.090 38.460 -1.022 0.000 0.978 245 Y HN 0.338 nan 8.280 nan 0.000 0.513 246 G N -0.967 107.690 108.800 -0.238 0.000 2.598 246 G HA2 0.003 3.963 3.960 -0.001 0.000 0.215 246 G HA3 0.003 3.963 3.960 -0.001 0.000 0.215 246 G C 1.601 176.380 174.900 -0.202 0.000 1.131 246 G CA 0.667 45.663 45.100 -0.172 0.000 0.785 246 G HN 0.449 nan 8.290 nan 0.000 0.539 247 A N -0.994 121.654 122.820 -0.288 0.000 2.275 247 A HA 0.459 4.779 4.320 -0.001 0.000 0.212 247 A C 0.491 177.799 177.584 -0.459 0.000 1.201 247 A CA 0.016 51.845 52.037 -0.347 0.000 0.843 247 A CB -0.091 18.726 19.000 -0.305 0.000 0.873 247 A HN 0.270 nan 8.150 nan 0.000 0.492 248 C N -0.110 118.993 119.300 -0.328 0.000 2.455 248 C HA 0.419 4.879 4.460 -0.001 0.000 0.320 248 C C 0.717 175.674 174.990 -0.055 0.000 1.226 248 C CA -0.791 58.103 59.018 -0.207 0.000 1.569 248 C CB 1.371 28.979 27.740 -0.220 0.000 2.200 248 C HN 0.561 nan 8.230 nan 0.000 0.491 249 D N 0.659 121.090 120.400 0.051 0.000 2.249 249 D HA 0.042 4.681 4.640 -0.001 0.000 0.205 249 D C 0.102 176.492 176.300 0.151 0.000 0.962 249 D CA 1.285 55.341 54.000 0.093 0.000 0.860 249 D CB 0.545 41.418 40.800 0.122 0.000 0.955 249 D HN 0.325 nan 8.370 nan 0.000 0.505 250 V N 1.439 121.422 119.914 0.115 0.000 2.623 250 V HA 0.271 4.390 4.120 -0.001 0.000 0.304 250 V C -0.328 175.815 176.094 0.082 0.000 1.054 250 V CA -0.765 61.610 62.300 0.125 0.000 0.882 250 V CB 2.816 34.671 31.823 0.054 0.000 1.002 250 V HN -0.277 nan 8.190 nan 0.000 0.424 251 V N 3.217 123.198 119.914 0.112 0.000 2.540 251 V HA 0.663 4.783 4.120 -0.001 0.000 0.302 251 V C -0.008 176.133 176.094 0.079 0.000 1.035 251 V CA -0.351 62.009 62.300 0.101 0.000 0.873 251 V CB 2.193 34.110 31.823 0.157 0.000 0.992 251 V HN 0.909 nan 8.190 nan 0.000 0.428 252 T N 6.072 120.664 114.554 0.063 0.000 2.812 252 T HA 0.643 4.993 4.350 -0.001 0.000 0.282 252 T C -0.815 173.923 174.700 0.064 0.000 0.990 252 T CA -0.425 61.697 62.100 0.037 0.000 0.960 252 T CB 0.534 69.413 68.868 0.017 0.000 0.948 252 T HN 0.446 nan 8.240 nan 0.000 0.438 253 L N 5.552 126.808 121.223 0.056 0.000 2.276 253 L HA 0.552 4.891 4.340 -0.001 0.000 0.286 253 L C 0.653 177.556 176.870 0.055 0.000 1.061 253 L CA -0.651 54.232 54.840 0.071 0.000 0.807 253 L CB 0.736 42.841 42.059 0.077 0.000 1.177 253 L HN 0.647 nan 8.230 nan 0.000 0.429 254 N N 2.012 120.747 118.700 0.058 0.000 2.475 254 N HA 0.139 4.879 4.740 -0.001 0.000 0.272 254 N C -0.562 174.970 175.510 0.037 0.000 1.482 254 N CA -0.188 52.891 53.050 0.048 0.000 0.863 254 N CB 0.997 39.515 38.487 0.051 0.000 1.400 254 N HN 0.633 nan 8.380 nan 0.000 0.489 255 C N -0.483 118.835 119.300 0.030 0.000 2.407 255 C HA 0.801 5.261 4.460 -0.001 0.000 0.366 255 C C -2.271 172.706 174.990 -0.021 0.000 1.213 255 C CA -1.824 57.198 59.018 0.007 0.000 2.011 255 C CB 1.162 28.908 27.740 0.009 0.000 2.306 255 C HN 0.071 nan 8.230 nan 0.000 0.527 256 P HA 0.400 nan 4.420 nan 0.000 0.274 256 P C -0.938 176.306 177.300 -0.094 0.000 1.237 256 P CA -0.404 62.634 63.100 -0.104 0.000 0.793 256 P CB 0.332 31.811 31.700 -0.369 0.000 0.977 257 L N 3.410 124.637 121.223 0.006 0.000 2.265 257 L HA 0.432 4.772 4.340 -0.001 0.000 0.288 257 L C -0.220 176.702 176.870 0.087 0.000 1.058 257 L CA 0.279 55.104 54.840 -0.025 0.000 0.809 257 L CB -0.601 41.488 42.059 0.051 0.000 1.179 257 L HN 0.634 nan 8.230 nan 0.000 0.429 258 H N 2.153 121.244 119.070 0.036 0.000 2.932 258 H HA 0.475 5.031 4.556 -0.001 0.000 0.307 258 H C -2.708 172.620 175.328 0.001 0.000 1.391 258 H CA -1.731 54.352 56.048 0.058 0.000 1.130 258 H CB 0.132 29.964 29.762 0.117 0.000 1.836 258 H HN 0.143 nan 8.280 nan 0.000 0.522 259 P HA -0.117 nan 4.420 nan 0.000 0.218 259 P C 1.366 178.681 177.300 0.026 0.000 1.146 259 P CA 2.634 65.760 63.100 0.044 0.000 0.813 259 P CB -0.145 31.596 31.700 0.067 0.000 0.778 260 E N -0.613 119.659 120.200 0.119 0.000 2.347 260 E HA -0.102 4.247 4.350 -0.001 0.000 0.196 260 E C 1.610 178.147 176.600 -0.105 0.000 1.008 260 E CA 1.697 58.129 56.400 0.052 0.000 0.852 260 E CB -1.546 28.290 29.700 0.226 0.000 0.783 260 E HN 0.465 nan 8.360 nan 0.000 0.505 261 T N -3.111 111.269 114.554 -0.290 0.000 3.003 261 T HA 0.229 4.579 4.350 -0.001 0.000 0.261 261 T C 0.694 175.302 174.700 -0.153 0.000 1.003 261 T CA 0.251 62.218 62.100 -0.221 0.000 0.917 261 T CB 0.052 68.729 68.868 -0.318 0.000 1.084 261 T HN 0.361 nan 8.240 nan 0.000 0.522 262 E N 1.830 121.920 120.200 -0.184 0.000 2.585 262 E HA -0.041 4.308 4.350 -0.001 0.000 0.252 262 E C -0.341 176.171 176.600 -0.147 0.000 0.981 262 E CA 0.300 56.552 56.400 -0.247 0.000 0.943 262 E CB -0.326 29.190 29.700 -0.306 0.000 0.923 262 E HN 0.629 nan 8.360 nan 0.000 0.486 263 H N 1.966 121.006 119.070 -0.049 0.000 2.861 263 H HA -0.251 4.304 4.556 -0.000 0.000 0.289 263 H C 1.262 176.589 175.328 -0.002 0.000 1.176 263 H CA 0.556 56.589 56.048 -0.025 0.000 1.146 263 H CB -1.438 28.302 29.762 -0.036 0.000 1.330 263 H HN 0.686 nan 8.280 nan 0.000 0.379 264 M N -1.359 118.303 119.600 0.103 0.000 2.213 264 M HA -0.016 4.464 4.480 -0.001 0.000 0.263 264 M C 0.632 177.004 176.300 0.120 0.000 1.062 264 M CA 1.574 56.936 55.300 0.103 0.000 1.105 264 M CB 0.298 32.956 32.600 0.097 0.000 1.385 264 M HN 0.069 nan 8.290 nan 0.000 0.417 265 I N 3.480 124.106 120.570 0.094 0.000 2.301 265 I HA 0.287 4.457 4.170 -0.001 0.000 0.292 265 I C -0.764 175.353 176.117 0.001 0.000 1.046 265 I CA -0.270 61.046 61.300 0.028 0.000 1.282 265 I CB -0.530 37.458 38.000 -0.019 0.000 1.409 265 I HN 0.475 nan 8.210 nan 0.000 0.484 266 N N 3.627 122.317 118.700 -0.018 0.000 3.316 266 N HA 0.299 5.038 4.740 -0.001 0.000 0.300 266 N C 0.204 175.677 175.510 -0.060 0.000 1.567 266 N CA -0.734 52.288 53.050 -0.045 0.000 0.821 266 N CB 0.690 39.161 38.487 -0.026 0.000 1.748 266 N HN 0.174 nan 8.380 nan 0.000 0.603 267 D N -0.771 119.592 120.400 -0.063 0.000 2.182 267 D HA -0.159 4.481 4.640 -0.001 0.000 0.201 267 D C 1.695 177.977 176.300 -0.030 0.000 0.986 267 D CA 2.125 56.090 54.000 -0.058 0.000 0.847 267 D CB -0.232 40.537 40.800 -0.053 0.000 0.942 267 D HN 0.771 nan 8.370 nan 0.000 0.467 268 E N 0.907 121.101 120.200 -0.010 0.000 2.028 268 E HA -0.137 4.213 4.350 -0.001 0.000 0.190 268 E C 2.118 178.745 176.600 0.046 0.000 0.984 268 E CA 1.762 58.170 56.400 0.014 0.000 0.800 268 E CB -1.490 28.219 29.700 0.016 0.000 0.758 268 E HN 0.448 nan 8.360 nan 0.000 0.448 269 T N -0.641 113.956 114.554 0.071 0.000 2.962 269 T HA 0.017 4.366 4.350 -0.001 0.000 0.270 269 T C 2.081 176.892 174.700 0.186 0.000 1.088 269 T CA 1.138 63.330 62.100 0.153 0.000 1.127 269 T CB -0.294 68.700 68.868 0.210 0.000 0.883 269 T HN 0.272 nan 8.240 nan 0.000 0.493 270 L N 0.242 121.487 121.223 0.037 0.000 2.362 270 L HA -0.018 4.322 4.340 -0.001 0.000 0.219 270 L C 3.062 179.970 176.870 0.064 0.000 1.134 270 L CA 0.697 55.494 54.840 -0.071 0.000 0.807 270 L CB -0.368 41.537 42.059 -0.256 0.000 0.927 270 L HN 0.182 nan 8.230 nan 0.000 0.447 271 K N -0.029 120.412 120.400 0.069 0.000 2.211 271 K HA 0.007 4.326 4.320 -0.001 0.000 0.203 271 K C 1.804 178.464 176.600 0.101 0.000 1.050 271 K CA 0.741 57.063 56.287 0.058 0.000 0.945 271 K CB -0.364 32.156 32.500 0.032 0.000 0.732 271 K HN 0.384 nan 8.250 nan 0.000 0.451 272 L N -0.734 120.586 121.223 0.163 0.000 2.376 272 L HA 0.159 4.499 4.340 -0.001 0.000 0.219 272 L C 0.567 177.514 176.870 0.127 0.000 1.133 272 L CA 0.147 55.070 54.840 0.138 0.000 0.816 272 L CB -0.331 41.821 42.059 0.155 0.000 0.933 272 L HN 0.129 nan 8.230 nan 0.000 0.449 273 F N 1.008 120.935 119.950 -0.040 0.000 2.450 273 F HA 0.121 4.647 4.527 -0.001 0.000 0.339 273 F C 1.125 176.887 175.800 -0.064 0.000 1.146 273 F CA -0.664 57.298 58.000 -0.064 0.000 1.267 273 F CB 0.220 39.144 39.000 -0.126 0.000 1.178 273 F HN -0.148 nan 8.300 nan 0.000 0.585 274 K N 2.221 122.666 120.400 0.074 0.000 2.527 274 K HA 0.022 4.342 4.320 -0.001 0.000 0.278 274 K C 0.304 176.914 176.600 0.018 0.000 0.981 274 K CA -0.184 56.116 56.287 0.022 0.000 1.009 274 K CB 0.315 32.803 32.500 -0.020 0.000 0.895 274 K HN 0.513 nan 8.250 nan 0.000 0.493 275 R N 0.770 121.261 120.500 -0.016 0.000 2.502 275 R HA -0.058 4.282 4.340 -0.001 0.000 0.292 275 R C 0.807 177.056 176.300 -0.085 0.000 0.998 275 R CA 1.322 57.396 56.100 -0.043 0.000 1.056 275 R CB 0.022 30.299 30.300 -0.038 0.000 0.939 275 R HN 0.998 nan 8.270 nan 0.000 0.411 276 G N 2.033 110.754 108.800 -0.132 0.000 2.160 276 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.251 276 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.251 276 G C 0.217 174.909 174.900 -0.347 0.000 1.008 276 G CA 0.171 45.127 45.100 -0.240 0.000 0.724 276 G HN 0.882 nan 8.290 nan 0.000 0.514 277 A N -0.883 121.816 122.820 -0.201 0.000 2.429 277 A HA 0.645 4.964 4.320 -0.001 0.000 0.242 277 A C -0.120 177.294 177.584 -0.283 0.000 1.088 277 A CA 0.242 52.217 52.037 -0.105 0.000 0.784 277 A CB 0.395 19.489 19.000 0.157 0.000 1.038 277 A HN 0.804 nan 8.150 nan 0.000 0.501 278 Y N -0.650 119.663 120.300 0.022 0.000 2.364 278 Y HA 0.542 5.092 4.550 -0.001 0.000 0.340 278 Y C -0.265 175.629 175.900 -0.011 0.000 0.975 278 Y CA -0.570 57.520 58.100 -0.018 0.000 1.089 278 Y CB 1.975 40.411 38.460 -0.040 0.000 1.192 278 Y HN 0.572 nan 8.280 nan 0.000 0.454 279 L N 4.143 125.405 121.223 0.066 0.000 2.356 279 L HA 0.806 5.145 4.340 -0.001 0.000 0.277 279 L C -1.579 175.128 176.870 -0.272 0.000 0.996 279 L CA -0.773 54.055 54.840 -0.021 0.000 0.822 279 L CB 1.616 43.664 42.059 -0.018 0.000 1.256 279 L HN 0.411 nan 8.230 nan 0.000 0.413 280 V N 4.611 124.387 119.914 -0.230 0.000 2.487 280 V HA 0.586 4.705 4.120 -0.001 0.000 0.298 280 V C -0.785 175.158 176.094 -0.252 0.000 1.028 280 V CA -0.613 61.490 62.300 -0.329 0.000 0.860 280 V CB 1.797 33.514 31.823 -0.176 0.000 0.991 280 V HN 0.807 nan 8.190 nan 0.000 0.427 281 N N 2.457 120.959 118.700 -0.329 0.000 2.577 281 N HA 0.294 5.033 4.740 -0.001 0.000 0.275 281 N C 0.188 175.660 175.510 -0.063 0.000 1.091 281 N CA -0.107 52.867 53.050 -0.126 0.000 0.843 281 N CB 1.859 40.323 38.487 -0.039 0.000 1.295 281 N HN 0.701 nan 8.380 nan 0.000 0.530 282 T N 0.015 114.569 114.554 -0.001 0.000 3.215 282 T HA 0.489 4.839 4.350 -0.001 0.000 0.271 282 T C 0.991 175.725 174.700 0.057 0.000 1.012 282 T CA 0.167 62.294 62.100 0.046 0.000 0.899 282 T CB 0.460 69.388 68.868 0.100 0.000 1.089 282 T HN 0.304 nan 8.240 nan 0.000 0.552 283 A N 1.971 124.821 122.820 0.049 0.000 1.972 283 A HA 0.634 4.954 4.320 -0.001 0.000 0.219 283 A C 0.891 178.512 177.584 0.062 0.000 1.467 283 A CA 0.066 52.139 52.037 0.061 0.000 0.631 283 A CB 0.395 19.427 19.000 0.053 0.000 1.143 283 A HN 0.330 nan 8.150 nan 0.000 0.502 284 R N -2.060 118.484 120.500 0.074 0.000 2.626 284 R HA 0.380 4.719 4.340 -0.001 0.000 0.274 284 R C 0.784 177.174 176.300 0.150 0.000 1.031 284 R CA 0.140 56.298 56.100 0.097 0.000 0.898 284 R CB 1.243 31.604 30.300 0.101 0.000 1.222 284 R HN 0.405 nan 8.270 nan 0.000 0.455 285 G N 1.001 109.931 108.800 0.216 0.000 2.443 285 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.219 285 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.219 285 G C 1.050 176.119 174.900 0.283 0.000 1.131 285 G CA 0.409 45.710 45.100 0.335 0.000 0.775 285 G HN 0.406 nan 8.290 nan 0.000 0.547 286 K N 0.028 120.509 120.400 0.134 0.000 2.525 286 K HA 0.252 4.572 4.320 -0.001 0.000 0.192 286 K C 2.080 178.664 176.600 -0.027 0.000 1.029 286 K CA -0.155 56.098 56.287 -0.056 0.000 1.029 286 K CB -0.136 32.117 32.500 -0.412 0.000 0.814 286 K HN 0.281 nan 8.250 nan 0.000 0.503 287 L N 0.309 121.569 121.223 0.062 0.000 2.265 287 L HA -0.130 4.210 4.340 -0.001 0.000 0.215 287 L C 0.628 177.586 176.870 0.145 0.000 1.117 287 L CA 0.260 55.138 54.840 0.064 0.000 0.782 287 L CB -0.139 41.966 42.059 0.077 0.000 0.914 287 L HN 0.188 nan 8.230 nan 0.000 0.441 288 C N -0.161 119.281 119.300 0.236 0.000 2.382 288 C HA 0.235 4.694 4.460 -0.001 0.000 0.327 288 C C 0.437 175.598 174.990 0.286 0.000 1.250 288 C CA -1.498 57.667 59.018 0.244 0.000 1.707 288 C CB 1.394 29.299 27.740 0.274 0.000 2.272 288 C HN 0.225 nan 8.230 nan 0.000 0.506 289 D N 2.027 122.490 120.400 0.104 0.000 2.401 289 D HA 0.006 4.646 4.640 -0.001 0.000 0.254 289 D C 1.237 177.554 176.300 0.029 0.000 1.192 289 D CA 0.163 54.093 54.000 -0.118 0.000 0.885 289 D CB 0.581 41.238 40.800 -0.239 0.000 1.147 289 D HN 0.631 nan 8.370 nan 0.000 0.478 290 R N 3.545 124.049 120.500 0.007 0.000 2.083 290 R HA -0.165 4.175 4.340 -0.001 0.000 0.237 290 R C 0.806 177.176 176.300 0.117 0.000 1.137 290 R CA 1.595 57.722 56.100 0.046 0.000 0.951 290 R CB 0.148 30.298 30.300 -0.250 0.000 0.851 290 R HN 0.497 nan 8.270 nan 0.000 0.434 291 D N 0.036 120.424 120.400 -0.020 0.000 2.234 291 D HA -0.034 4.605 4.640 -0.001 0.000 0.205 291 D C 1.696 177.978 176.300 -0.030 0.000 0.962 291 D CA 1.093 55.080 54.000 -0.021 0.000 0.855 291 D CB -0.078 40.684 40.800 -0.062 0.000 0.951 291 D HN 0.396 nan 8.370 nan 0.000 0.500 292 A N 1.226 124.013 122.820 -0.054 0.000 2.019 292 A HA -0.136 4.184 4.320 -0.001 0.000 0.219 292 A C 2.146 179.658 177.584 -0.120 0.000 1.164 292 A CA 0.766 52.751 52.037 -0.087 0.000 0.644 292 A CB -0.382 18.557 19.000 -0.100 0.000 0.805 292 A HN 0.117 nan 8.150 nan 0.000 0.449 293 I N -0.298 120.202 120.570 -0.116 0.000 2.286 293 I HA -0.134 4.036 4.170 -0.001 0.000 0.245 293 I C 2.439 178.423 176.117 -0.222 0.000 1.104 293 I CA 1.042 62.178 61.300 -0.274 0.000 1.397 293 I CB -1.224 36.440 38.000 -0.560 0.000 1.072 293 I HN 0.143 nan 8.210 nan 0.000 0.417 294 V N 1.281 121.142 119.914 -0.089 0.000 2.343 294 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 294 V C 2.658 178.706 176.094 -0.075 0.000 1.051 294 V CA 1.580 63.843 62.300 -0.060 0.000 1.036 294 V CB -0.798 31.037 31.823 0.021 0.000 0.654 294 V HN 0.373 nan 8.190 nan 0.000 0.451 295 R N 0.403 120.859 120.500 -0.073 0.000 2.081 295 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 295 R C 2.426 178.672 176.300 -0.090 0.000 1.131 295 R CA 1.506 57.562 56.100 -0.072 0.000 0.960 295 R CB -0.607 29.653 30.300 -0.067 0.000 0.856 295 R HN 0.536 nan 8.270 nan 0.000 0.436 296 A N 1.024 123.769 122.820 -0.126 0.000 1.969 296 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 296 A C 2.137 179.650 177.584 -0.119 0.000 1.169 296 A CA 1.002 52.953 52.037 -0.143 0.000 0.635 296 A CB -0.327 18.540 19.000 -0.221 0.000 0.810 296 A HN 0.153 nan 8.150 nan 0.000 0.445 297 L N -1.125 120.029 121.223 -0.114 0.000 2.044 297 L HA -0.138 4.202 4.340 -0.001 0.000 0.205 297 L C 2.535 179.380 176.870 -0.042 0.000 1.075 297 L CA 1.485 56.285 54.840 -0.066 0.000 0.747 297 L CB -0.509 41.501 42.059 -0.082 0.000 0.903 297 L HN 0.386 nan 8.230 nan 0.000 0.435 298 E N -0.232 119.931 120.200 -0.062 0.000 2.118 298 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 298 E C 2.194 178.777 176.600 -0.030 0.000 0.992 298 E CA 1.588 57.959 56.400 -0.049 0.000 0.804 298 E CB -0.002 29.668 29.700 -0.049 0.000 0.741 298 E HN 0.448 nan 8.360 nan 0.000 0.458 299 S N -1.471 114.207 115.700 -0.036 0.000 2.528 299 S HA 0.118 4.588 4.470 -0.001 0.000 0.219 299 S C 1.614 176.200 174.600 -0.023 0.000 0.985 299 S CA 0.628 58.810 58.200 -0.029 0.000 0.914 299 S CB 0.596 63.772 63.200 -0.041 0.000 0.776 299 S HN 0.388 nan 8.310 nan 0.000 0.526 300 G N 1.530 110.318 108.800 -0.021 0.000 2.199 300 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.254 300 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.254 300 G C 0.877 175.739 174.900 -0.063 0.000 0.982 300 G CA 0.539 45.624 45.100 -0.024 0.000 0.632 300 G HN 0.584 nan 8.290 nan 0.000 0.529 301 R N 0.084 120.540 120.500 -0.074 0.000 2.103 301 R HA 0.132 4.471 4.340 -0.001 0.000 0.242 301 R C 1.216 177.434 176.300 -0.136 0.000 1.142 301 R CA 1.499 57.543 56.100 -0.093 0.000 0.960 301 R CB -0.269 29.967 30.300 -0.107 0.000 0.858 301 R HN 0.456 nan 8.270 nan 0.000 0.439 302 L N -0.097 121.028 121.223 -0.164 0.000 2.295 302 L HA 0.380 4.720 4.340 -0.001 0.000 0.285 302 L C 0.727 177.477 176.870 -0.201 0.000 1.035 302 L CA -0.321 54.395 54.840 -0.206 0.000 0.806 302 L CB 1.844 43.777 42.059 -0.210 0.000 1.214 302 L HN 0.198 nan 8.230 nan 0.000 0.426 303 A N 2.754 125.343 122.820 -0.385 0.000 2.169 303 A HA 0.449 4.769 4.320 -0.001 0.000 0.212 303 A C 0.830 178.256 177.584 -0.263 0.000 1.153 303 A CA 0.740 52.526 52.037 -0.419 0.000 0.756 303 A CB -0.056 18.511 19.000 -0.721 0.000 0.813 303 A HN 0.819 nan 8.150 nan 0.000 0.471 304 G N -2.111 106.591 108.800 -0.162 0.000 2.633 304 G HA2 0.426 4.386 3.960 -0.001 0.000 0.299 304 G HA3 0.426 4.386 3.960 -0.001 0.000 0.299 304 G C -1.779 173.186 174.900 0.108 0.000 1.501 304 G CA -0.439 44.729 45.100 0.114 0.000 0.887 304 G HN 0.351 nan 8.290 nan 0.000 0.561 305 Y N 1.124 121.391 120.300 -0.054 0.000 2.406 305 Y HA 0.775 5.325 4.550 -0.001 0.000 0.340 305 Y C -0.313 175.488 175.900 -0.164 0.000 0.975 305 Y CA -0.333 57.663 58.100 -0.173 0.000 1.056 305 Y CB 2.164 40.416 38.460 -0.347 0.000 1.210 305 Y HN 1.128 nan 8.280 nan 0.000 0.448 306 A N 3.447 125.771 122.820 -0.827 0.000 2.520 306 A HA 0.944 5.263 4.320 -0.001 0.000 0.298 306 A C -0.817 176.368 177.584 -0.664 0.000 1.051 306 A CA -0.115 51.602 52.037 -0.535 0.000 0.690 306 A CB 1.497 20.354 19.000 -0.238 0.000 1.281 306 A HN 1.463 nan 8.150 nan 0.000 0.402 307 G N -0.018 108.573 108.800 -0.349 0.000 2.451 307 G HA2 0.514 4.473 3.960 -0.001 0.000 0.292 307 G HA3 0.514 4.473 3.960 -0.001 0.000 0.292 307 G C -1.016 173.867 174.900 -0.028 0.000 1.427 307 G CA 0.279 45.250 45.100 -0.214 0.000 0.792 307 G HN 0.940 nan 8.290 nan 0.000 0.498 308 D N -1.668 118.774 120.400 0.070 0.000 2.503 308 D HA 0.167 4.807 4.640 -0.001 0.000 0.218 308 D C 0.750 177.188 176.300 0.229 0.000 1.183 308 D CA 0.379 54.520 54.000 0.235 0.000 0.827 308 D CB 0.487 41.475 40.800 0.313 0.000 1.034 308 D HN 0.845 nan 8.370 nan 0.000 0.510 309 V N -2.597 117.332 119.914 0.025 0.000 2.628 309 V HA 0.884 5.004 4.120 -0.001 0.000 0.306 309 V C -1.367 174.829 176.094 0.170 0.000 1.045 309 V CA -0.795 61.543 62.300 0.062 0.000 0.905 309 V CB 1.505 33.253 31.823 -0.125 0.000 0.997 309 V HN 0.015 nan 8.190 nan 0.000 0.436 310 W N 2.708 124.060 121.300 0.086 0.000 3.029 310 W HA 0.783 5.443 4.660 -0.000 0.000 0.339 310 W C -1.177 175.384 176.519 0.070 0.000 1.198 310 W CA -0.908 56.447 57.345 0.018 0.000 1.148 310 W CB 1.896 31.252 29.460 -0.173 0.000 1.451 310 W HN 0.673 nan 8.180 nan 0.000 0.564 311 F N 4.614 124.622 119.950 0.097 0.000 2.529 311 F HA 0.639 5.166 4.527 -0.001 0.000 0.320 311 F C -2.040 173.812 175.800 0.087 0.000 1.118 311 F CA -2.579 55.473 58.000 0.086 0.000 0.915 311 F CB 1.374 40.401 39.000 0.045 0.000 1.161 311 F HN 0.027 nan 8.300 nan 0.000 0.445 312 P HA 0.246 nan 4.420 nan 0.000 0.289 312 P C -1.762 175.354 177.300 -0.307 0.000 1.299 312 P CA -0.387 62.079 63.100 -1.057 0.000 0.766 312 P CB 1.043 32.181 31.700 -0.937 0.000 1.226 313 Q N -0.148 119.574 119.800 -0.130 0.000 2.337 313 Q HA 0.401 4.741 4.340 -0.001 0.000 0.270 313 Q C -2.368 173.453 176.000 -0.298 0.000 1.043 313 Q CA -2.151 53.560 55.803 -0.154 0.000 0.794 313 Q CB 2.115 30.832 28.738 -0.034 0.000 1.281 313 Q HN 0.354 nan 8.270 nan 0.000 0.446 314 P HA 0.038 nan 4.420 nan 0.000 0.272 314 P C -0.994 176.077 177.300 -0.382 0.000 1.223 314 P CA -0.097 62.727 63.100 -0.460 0.000 0.784 314 P CB 0.617 31.878 31.700 -0.731 0.000 0.923 315 A N 3.999 126.544 122.820 -0.459 0.000 2.409 315 A HA 0.447 4.766 4.320 -0.001 0.000 0.267 315 A C -2.093 175.431 177.584 -0.101 0.000 1.127 315 A CA -1.526 50.341 52.037 -0.283 0.000 0.795 315 A CB -1.244 17.439 19.000 -0.530 0.000 1.061 315 A HN 0.396 nan 8.150 nan 0.000 0.502 316 P HA -0.085 nan 4.420 nan 0.000 0.265 316 P C 0.333 177.729 177.300 0.159 0.000 1.167 316 P CA 0.462 63.642 63.100 0.134 0.000 0.760 316 P CB 0.280 32.030 31.700 0.083 0.000 0.783 317 N N 1.680 120.493 118.700 0.189 0.000 2.133 317 N HA -0.229 4.510 4.740 -0.001 0.000 0.193 317 N C 0.749 176.323 175.510 0.107 0.000 1.012 317 N CA 1.835 54.964 53.050 0.132 0.000 0.871 317 N CB -0.606 37.917 38.487 0.061 0.000 1.011 317 N HN 0.607 nan 8.380 nan 0.000 0.435 318 D N -1.036 119.421 120.400 0.094 0.000 2.395 318 D HA -0.061 4.578 4.640 -0.001 0.000 0.226 318 D C -0.098 176.275 176.300 0.122 0.000 1.146 318 D CA -0.306 53.748 54.000 0.090 0.000 0.830 318 D CB -0.825 40.002 40.800 0.044 0.000 0.958 318 D HN 0.281 nan 8.370 nan 0.000 0.501 319 H N 1.999 121.109 119.070 0.068 0.000 3.125 319 H HA -0.001 4.555 4.556 -0.001 0.000 0.310 319 H C -1.373 174.044 175.328 0.147 0.000 0.980 319 H CA -0.820 55.278 56.048 0.083 0.000 1.422 319 H CB 1.375 31.220 29.762 0.138 0.000 1.432 319 H HN -0.037 nan 8.280 nan 0.000 0.577 320 P HA -0.140 nan 4.420 nan 0.000 0.222 320 P C 1.175 178.734 177.300 0.432 0.000 1.147 320 P CA 0.918 64.131 63.100 0.189 0.000 0.790 320 P CB -0.043 31.689 31.700 0.053 0.000 0.780 321 W N 0.770 122.323 121.300 0.421 0.000 2.699 321 W HA 0.078 4.738 4.660 -0.001 0.000 0.249 321 W C 2.167 178.818 176.519 0.219 0.000 1.280 321 W CA 0.227 57.677 57.345 0.176 0.000 1.345 321 W CB -1.122 28.285 29.460 -0.089 0.000 1.128 321 W HN 0.063 nan 8.180 nan 0.000 0.642 322 R N -0.606 120.259 120.500 0.608 0.000 2.115 322 R HA -0.070 4.270 4.340 -0.001 0.000 0.230 322 R C 1.666 178.134 176.300 0.280 0.000 1.111 322 R CA 1.867 58.256 56.100 0.482 0.000 0.976 322 R CB -0.649 29.875 30.300 0.373 0.000 0.870 322 R HN 0.189 nan 8.270 nan 0.000 0.445 323 T N -2.703 111.985 114.554 0.224 0.000 3.058 323 T HA 0.219 4.568 4.350 -0.001 0.000 0.278 323 T C 0.784 175.533 174.700 0.081 0.000 0.974 323 T CA -0.542 61.635 62.100 0.128 0.000 0.893 323 T CB 0.061 68.989 68.868 0.100 0.000 1.138 323 T HN 0.066 nan 8.240 nan 0.000 0.529 324 M N 1.092 120.750 119.600 0.097 0.000 2.240 324 M HA 0.448 4.927 4.480 -0.001 0.000 0.317 324 M C -2.623 173.654 176.300 -0.038 0.000 1.087 324 M CA -1.564 53.752 55.300 0.026 0.000 1.176 324 M CB -0.547 32.070 32.600 0.029 0.000 1.439 324 M HN -0.232 nan 8.290 nan 0.000 0.452 325 P HA 0.074 nan 4.420 nan 0.000 0.269 325 P C -1.140 176.026 177.300 -0.222 0.000 1.215 325 P CA 0.400 63.315 63.100 -0.309 0.000 0.780 325 P CB -0.072 31.329 31.700 -0.500 0.000 0.898 326 H N -1.525 117.563 119.070 0.031 0.000 2.604 326 H HA -0.205 4.351 4.556 -0.001 0.000 0.321 326 H C 0.144 175.499 175.328 0.045 0.000 1.132 326 H CA 0.183 56.257 56.048 0.044 0.000 1.129 326 H CB -1.939 27.846 29.762 0.039 0.000 1.526 326 H HN 0.563 nan 8.280 nan 0.000 0.415 327 N N -0.280 118.496 118.700 0.126 0.000 2.319 327 N HA 0.492 5.232 4.740 -0.001 0.000 0.305 327 N C 0.595 176.147 175.510 0.070 0.000 1.103 327 N CA -0.348 52.755 53.050 0.088 0.000 0.815 327 N CB 2.330 40.857 38.487 0.067 0.000 1.288 327 N HN 0.245 nan 8.380 nan 0.000 0.493 328 G N 1.272 110.089 108.800 0.028 0.000 4.547 328 G HA2 0.209 4.169 3.960 -0.001 0.000 0.301 328 G HA3 0.209 4.169 3.960 -0.001 0.000 0.301 328 G C -0.094 174.815 174.900 0.015 0.000 1.240 328 G CA -0.468 44.641 45.100 0.014 0.000 0.970 328 G HN 0.396 nan 8.290 nan 0.000 0.574 329 M N 1.832 121.464 119.600 0.054 0.000 2.250 329 M HA 0.257 4.737 4.480 -0.001 0.000 0.325 329 M C 0.905 177.334 176.300 0.216 0.000 1.084 329 M CA 0.371 55.732 55.300 0.101 0.000 1.161 329 M CB 0.308 32.998 32.600 0.150 0.000 1.481 329 M HN 0.336 nan 8.290 nan 0.000 0.449 330 T N 0.087 114.822 114.554 0.303 0.000 2.907 330 T HA 0.777 5.127 4.350 -0.001 0.000 0.290 330 T C -2.810 172.239 174.700 0.583 0.000 1.066 330 T CA -1.944 60.373 62.100 0.363 0.000 1.012 330 T CB 1.918 70.960 68.868 0.290 0.000 1.184 330 T HN 0.277 nan 8.240 nan 0.000 0.522 331 P HA 0.162 nan 4.420 nan 0.000 0.274 331 P C -0.507 177.014 177.300 0.368 0.000 1.260 331 P CA -0.423 62.836 63.100 0.265 0.000 0.793 331 P CB 0.039 31.738 31.700 -0.001 0.000 1.048 332 H N 1.545 120.746 119.070 0.219 0.000 3.291 332 H HA 0.132 4.688 4.556 -0.000 0.000 0.256 332 H C 0.774 176.167 175.328 0.108 0.000 1.315 332 H CA -0.142 56.062 56.048 0.260 0.000 1.521 332 H CB -0.536 29.430 29.762 0.340 0.000 1.621 332 H HN 0.293 nan 8.280 nan 0.000 0.498 333 I N 0.632 121.266 120.570 0.106 0.000 4.526 333 I HA 0.060 4.229 4.170 -0.001 0.000 0.330 333 I C 1.779 177.676 176.117 -0.366 0.000 1.323 333 I CA -0.028 61.137 61.300 -0.225 0.000 1.218 333 I CB 0.367 38.289 38.000 -0.130 0.000 1.233 333 I HN 0.336 nan 8.210 nan 0.000 0.430 334 S N 1.969 117.428 115.700 -0.402 0.000 2.383 334 S HA -0.069 4.401 4.470 -0.001 0.000 0.229 334 S C 1.840 176.330 174.600 -0.184 0.000 1.030 334 S CA 1.410 59.291 58.200 -0.532 0.000 1.002 334 S CB -1.171 61.773 63.200 -0.427 0.000 0.829 334 S HN 0.580 nan 8.310 nan 0.000 0.467 335 G N -0.468 108.280 108.800 -0.088 0.000 3.284 335 G HA2 0.282 4.242 3.960 -0.001 0.000 0.236 335 G HA3 0.282 4.242 3.960 -0.001 0.000 0.236 335 G C 0.561 175.411 174.900 -0.083 0.000 1.158 335 G CA 0.431 45.580 45.100 0.080 0.000 0.774 335 G HN 0.517 nan 8.290 nan 0.000 0.545 336 T N 0.897 115.150 114.554 -0.501 0.000 3.415 336 T HA 0.352 4.702 4.350 -0.001 0.000 0.282 336 T C 0.946 175.509 174.700 -0.229 0.000 1.007 336 T CA -0.011 61.848 62.100 -0.401 0.000 0.958 336 T CB -0.658 67.617 68.868 -0.989 0.000 1.171 336 T HN 0.288 nan 8.240 nan 0.000 0.500 337 S N 0.357 115.972 115.700 -0.142 0.000 2.589 337 S HA 0.312 4.782 4.470 -0.001 0.000 0.265 337 S C 1.642 176.178 174.600 -0.106 0.000 1.342 337 S CA -0.710 57.434 58.200 -0.093 0.000 1.005 337 S CB 0.545 63.723 63.200 -0.036 0.000 0.909 337 S HN 0.407 nan 8.310 nan 0.000 0.555 338 L N 1.334 122.491 121.223 -0.110 0.000 2.043 338 L HA -0.185 4.155 4.340 -0.001 0.000 0.212 338 L C 2.933 179.710 176.870 -0.155 0.000 1.075 338 L CA 1.821 56.564 54.840 -0.162 0.000 0.752 338 L CB -0.998 40.949 42.059 -0.187 0.000 0.891 338 L HN 0.821 nan 8.230 nan 0.000 0.432 339 S N 0.058 115.703 115.700 -0.092 0.000 2.359 339 S HA -0.248 4.222 4.470 -0.001 0.000 0.224 339 S C 2.203 176.774 174.600 -0.048 0.000 1.035 339 S CA 1.307 59.474 58.200 -0.055 0.000 1.018 339 S CB -0.558 62.636 63.200 -0.011 0.000 0.876 339 S HN 0.525 nan 8.310 nan 0.000 0.448 340 A N 1.538 124.340 122.820 -0.031 0.000 1.902 340 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 340 A C 2.184 179.647 177.584 -0.202 0.000 1.181 340 A CA 1.482 53.526 52.037 0.012 0.000 0.623 340 A CB -0.718 18.355 19.000 0.122 0.000 0.818 340 A HN 0.558 nan 8.150 nan 0.000 0.443 341 Q N -1.029 118.512 119.800 -0.431 0.000 2.135 341 Q HA -0.146 4.194 4.340 -0.001 0.000 0.204 341 Q C 2.098 177.646 176.000 -0.754 0.000 0.981 341 Q CA 1.862 57.067 55.803 -0.997 0.000 0.856 341 Q CB -0.427 27.922 28.738 -0.648 0.000 0.902 341 Q HN 0.647 nan 8.270 nan 0.000 0.425 342 T N 0.470 114.779 114.554 -0.408 0.000 2.788 342 T HA -0.104 4.246 4.350 -0.001 0.000 0.268 342 T C 1.664 176.333 174.700 -0.052 0.000 1.044 342 T CA 1.006 62.964 62.100 -0.236 0.000 1.139 342 T CB -0.029 68.838 68.868 -0.001 0.000 0.867 342 T HN 0.256 nan 8.240 nan 0.000 0.454 343 R N 0.155 120.638 120.500 -0.028 0.000 2.075 343 R HA -0.032 4.308 4.340 -0.001 0.000 0.226 343 R C 2.479 178.863 176.300 0.140 0.000 1.114 343 R CA 1.419 57.583 56.100 0.107 0.000 0.972 343 R CB -0.416 30.000 30.300 0.193 0.000 0.869 343 R HN 0.646 nan 8.270 nan 0.000 0.437 344 Y N -0.397 119.936 120.300 0.054 0.000 2.314 344 Y HA 0.204 4.753 4.550 -0.001 0.000 0.293 344 Y C 2.184 178.070 175.900 -0.024 0.000 1.129 344 Y CA 0.150 58.262 58.100 0.019 0.000 1.201 344 Y CB -0.733 37.747 38.460 0.033 0.000 0.999 344 Y HN -0.082 nan 8.280 nan 0.000 0.541 345 A N 1.783 124.531 122.820 -0.119 0.000 1.883 345 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 345 A C 2.555 180.196 177.584 0.095 0.000 1.186 345 A CA 2.389 54.347 52.037 -0.133 0.000 0.624 345 A CB -1.475 17.128 19.000 -0.660 0.000 0.822 345 A HN 0.677 nan 8.150 nan 0.000 0.444 346 A N -0.488 122.447 122.820 0.192 0.000 1.865 346 A HA 0.086 4.406 4.320 -0.001 0.000 0.217 346 A C 2.494 180.155 177.584 0.129 0.000 1.191 346 A CA 2.102 54.274 52.037 0.225 0.000 0.623 346 A CB -1.573 17.563 19.000 0.228 0.000 0.826 346 A HN 0.837 nan 8.150 nan 0.000 0.444 347 G N -1.275 107.590 108.800 0.110 0.000 2.469 347 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.220 347 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.220 347 G C 1.566 176.435 174.900 -0.053 0.000 1.136 347 G CA 1.742 46.850 45.100 0.012 0.000 0.759 347 G HN 0.446 nan 8.290 nan 0.000 0.562 348 T N -0.011 114.547 114.554 0.007 0.000 2.708 348 T HA -0.093 4.257 4.350 -0.001 0.000 0.266 348 T C 2.329 177.035 174.700 0.010 0.000 1.037 348 T CA 1.329 63.425 62.100 -0.007 0.000 1.146 348 T CB -0.120 68.772 68.868 0.040 0.000 0.865 348 T HN 0.342 nan 8.240 nan 0.000 0.435 349 R N 0.969 121.486 120.500 0.027 0.000 2.083 349 R HA -0.123 4.216 4.340 -0.001 0.000 0.237 349 R C 2.461 178.736 176.300 -0.040 0.000 1.137 349 R CA 1.776 57.857 56.100 -0.032 0.000 0.951 349 R CB -0.226 30.037 30.300 -0.062 0.000 0.851 349 R HN 0.467 nan 8.270 nan 0.000 0.434 350 E N 0.384 120.595 120.200 0.017 0.000 2.097 350 E HA -0.237 4.113 4.350 -0.001 0.000 0.196 350 E C 1.954 178.618 176.600 0.105 0.000 1.000 350 E CA 1.847 58.291 56.400 0.074 0.000 0.804 350 E CB -0.122 29.672 29.700 0.156 0.000 0.740 350 E HN 0.470 nan 8.360 nan 0.000 0.454 351 I N 0.783 121.398 120.570 0.076 0.000 2.202 351 I HA -0.299 3.870 4.170 -0.001 0.000 0.242 351 I C 2.552 178.716 176.117 0.078 0.000 1.091 351 I CA 0.797 62.145 61.300 0.080 0.000 1.368 351 I CB -0.324 37.669 38.000 -0.012 0.000 1.058 351 I HN 0.181 nan 8.210 nan 0.000 0.410 352 L N 0.520 121.787 121.223 0.073 0.000 1.989 352 L HA -0.251 4.089 4.340 -0.001 0.000 0.211 352 L C 2.602 179.671 176.870 0.331 0.000 1.071 352 L CA 1.677 56.622 54.840 0.175 0.000 0.749 352 L CB -0.745 41.496 42.059 0.303 0.000 0.890 352 L HN 0.286 nan 8.230 nan 0.000 0.431 353 E N -0.540 119.798 120.200 0.230 0.000 2.065 353 E HA -0.282 4.068 4.350 -0.001 0.000 0.201 353 E C 2.302 179.039 176.600 0.227 0.000 1.016 353 E CA 1.937 58.490 56.400 0.256 0.000 0.818 353 E CB -0.304 29.439 29.700 0.072 0.000 0.749 353 E HN 0.558 nan 8.360 nan 0.000 0.453 354 C N 0.249 119.644 119.300 0.159 0.000 2.413 354 C HA -0.191 4.269 4.460 -0.001 0.000 0.277 354 C C 2.520 177.573 174.990 0.105 0.000 1.228 354 C CA 0.873 59.967 59.018 0.126 0.000 1.731 354 C CB -1.084 26.727 27.740 0.120 0.000 2.042 354 C HN 0.495 nan 8.230 nan 0.000 0.468 355 Y N 0.648 120.915 120.300 -0.055 0.000 2.102 355 Y HA -0.249 4.301 4.550 -0.001 0.000 0.280 355 Y C 2.064 177.870 175.900 -0.157 0.000 1.178 355 Y CA 1.927 59.906 58.100 -0.202 0.000 1.146 355 Y CB -0.608 37.577 38.460 -0.458 0.000 0.968 355 Y HN 0.315 nan 8.280 nan 0.000 0.504 356 F N 0.021 120.010 119.950 0.066 0.000 2.512 356 F HA 0.033 4.560 4.527 -0.000 0.000 0.296 356 F C 1.981 177.782 175.800 0.001 0.000 1.110 356 F CA 1.138 59.142 58.000 0.007 0.000 1.446 356 F CB -0.292 38.813 39.000 0.174 0.000 1.092 356 F HN 0.113 nan 8.300 nan 0.000 0.554 357 E N -0.645 119.665 120.200 0.184 0.000 2.474 357 E HA 0.199 4.549 4.350 -0.001 0.000 0.195 357 E C 1.442 178.067 176.600 0.041 0.000 1.039 357 E CA 0.357 56.827 56.400 0.117 0.000 0.881 357 E CB 0.013 29.791 29.700 0.130 0.000 0.970 357 E HN 0.297 nan 8.360 nan 0.000 0.486 358 G N 2.651 111.439 108.800 -0.020 0.000 2.249 358 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.273 358 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.273 358 G C -0.002 174.893 174.900 -0.009 0.000 1.036 358 G CA 0.379 45.450 45.100 -0.049 0.000 0.824 358 G HN 0.162 nan 8.290 nan 0.000 0.504 359 R N -0.154 120.355 120.500 0.016 0.000 2.549 359 R HA 0.553 4.892 4.340 -0.001 0.000 0.267 359 R C -2.368 173.951 176.300 0.031 0.000 1.045 359 R CA -1.833 54.284 56.100 0.027 0.000 1.115 359 R CB 0.608 30.934 30.300 0.043 0.000 1.121 359 R HN 0.105 nan 8.270 nan 0.000 0.543 360 P HA 0.163 nan 4.420 nan 0.000 0.279 360 P C -0.452 176.878 177.300 0.049 0.000 1.239 360 P CA -0.124 62.995 63.100 0.033 0.000 0.789 360 P CB 0.507 32.219 31.700 0.019 0.000 0.933 361 I N 2.785 123.395 120.570 0.066 0.000 2.529 361 I HA 0.136 4.306 4.170 -0.001 0.000 0.284 361 I C 1.379 177.524 176.117 0.046 0.000 1.082 361 I CA -0.479 60.881 61.300 0.100 0.000 1.406 361 I CB 0.399 38.478 38.000 0.131 0.000 1.405 361 I HN 0.203 nan 8.210 nan 0.000 0.548 362 R N 4.068 124.558 120.500 -0.018 0.000 2.566 362 R HA -0.102 4.238 4.340 -0.001 0.000 0.273 362 R C 0.419 176.643 176.300 -0.127 0.000 0.981 362 R CA 0.257 56.247 56.100 -0.184 0.000 1.091 362 R CB 0.220 30.170 30.300 -0.584 0.000 0.924 362 R HN 0.630 nan 8.270 nan 0.000 0.411 363 D N 1.805 122.150 120.400 -0.092 0.000 2.149 363 D HA -0.201 4.439 4.640 -0.001 0.000 0.198 363 D C 1.659 177.938 176.300 -0.036 0.000 0.990 363 D CA 1.543 55.519 54.000 -0.040 0.000 0.839 363 D CB 0.185 40.969 40.800 -0.027 0.000 0.948 363 D HN 0.621 nan 8.370 nan 0.000 0.460 364 E N 0.281 120.416 120.200 -0.109 0.000 2.338 364 E HA -0.202 4.148 4.350 -0.001 0.000 0.197 364 E C 0.962 177.626 176.600 0.105 0.000 1.007 364 E CA 0.848 57.229 56.400 -0.033 0.000 0.849 364 E CB -0.396 29.278 29.700 -0.042 0.000 0.774 364 E HN 0.457 nan 8.360 nan 0.000 0.506 365 Y N 0.968 121.289 120.300 0.036 0.000 2.544 365 Y HA 0.291 4.841 4.550 -0.001 0.000 0.286 365 Y C 1.270 177.176 175.900 0.009 0.000 1.141 365 Y CA -0.485 57.631 58.100 0.026 0.000 1.299 365 Y CB -0.164 38.313 38.460 0.028 0.000 1.030 365 Y HN -0.081 nan 8.280 nan 0.000 0.543 366 L N 0.217 121.531 121.223 0.153 0.000 2.350 366 L HA 0.118 4.457 4.340 -0.001 0.000 0.275 366 L C 0.746 177.644 176.870 0.047 0.000 1.099 366 L CA -0.186 54.702 54.840 0.080 0.000 0.808 366 L CB 1.036 43.125 42.059 0.051 0.000 1.149 366 L HN -0.001 nan 8.230 nan 0.000 0.442 367 I N 2.290 122.858 120.570 -0.003 0.000 3.570 367 I HA 0.169 4.339 4.170 -0.001 0.000 0.270 367 I C 0.293 176.371 176.117 -0.065 0.000 1.162 367 I CA 0.716 61.985 61.300 -0.051 0.000 1.413 367 I CB 0.748 38.651 38.000 -0.162 0.000 1.437 367 I HN 0.180 nan 8.210 nan 0.000 0.457 368 V N 1.965 121.837 119.914 -0.071 0.000 2.588 368 V HA 0.533 4.652 4.120 -0.001 0.000 0.304 368 V C -0.646 175.428 176.094 -0.034 0.000 1.042 368 V CA -0.488 61.777 62.300 -0.059 0.000 0.877 368 V CB 2.547 34.320 31.823 -0.084 0.000 0.996 368 V HN 0.329 nan 8.190 nan 0.000 0.425 369 Q N 2.277 122.066 119.800 -0.018 0.000 2.352 369 Q HA 0.515 4.855 4.340 -0.001 0.000 0.270 369 Q C 0.266 176.264 176.000 -0.002 0.000 1.006 369 Q CA 0.026 55.825 55.803 -0.006 0.000 0.880 369 Q CB 2.076 30.818 28.738 0.006 0.000 1.392 369 Q HN 1.289 nan 8.270 nan 0.000 0.401 370 G N 1.836 110.636 108.800 0.001 0.000 2.371 370 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.299 370 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.299 370 G C 0.752 175.651 174.900 -0.001 0.000 1.014 370 G CA 0.880 45.981 45.100 0.003 0.000 1.097 370 G HN 1.673 nan 8.290 nan 0.000 0.512 371 G N -2.329 106.468 108.800 -0.005 0.000 2.179 371 G HA2 0.313 4.273 3.960 -0.001 0.000 0.260 371 G HA3 0.313 4.273 3.960 -0.001 0.000 0.260 371 G C 1.297 176.193 174.900 -0.008 0.000 0.977 371 G CA 0.985 46.081 45.100 -0.006 0.000 0.641 371 G HN 2.574 nan 8.290 nan 0.000 0.533 372 G N -1.389 107.405 108.800 -0.009 0.000 2.649 372 G HA2 0.665 4.625 3.960 -0.001 0.000 0.290 372 G HA3 0.665 4.625 3.960 -0.001 0.000 0.290 372 G C -0.145 174.747 174.900 -0.014 0.000 1.426 372 G CA -0.702 44.392 45.100 -0.010 0.000 0.794 372 G HN 0.733 nan 8.290 nan 0.000 0.483 373 L N 0.085 121.301 121.223 -0.011 0.000 2.516 373 L HA 0.371 4.711 4.340 -0.001 0.000 0.288 373 L C 0.902 177.772 176.870 0.001 0.000 1.246 373 L CA 0.591 55.426 54.840 -0.007 0.000 0.844 373 L CB 0.382 42.446 42.059 0.007 0.000 1.106 373 L HN 0.855 nan 8.230 nan 0.000 0.509 374 A N 1.079 123.903 122.820 0.006 0.000 2.602 374 A HA 0.719 5.038 4.320 -0.001 0.000 0.290 374 A C 0.154 177.753 177.584 0.024 0.000 1.114 374 A CA -0.028 52.016 52.037 0.012 0.000 0.683 374 A CB 0.718 19.723 19.000 0.008 0.000 1.281 374 A HN 1.036 nan 8.150 nan 0.000 0.416 375 G N -0.374 108.440 108.800 0.023 0.000 2.632 375 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.322 375 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.322 375 G C 1.276 176.201 174.900 0.043 0.000 1.326 375 G CA 1.330 46.447 45.100 0.029 0.000 0.986 375 G HN 1.781 nan 8.290 nan 0.000 0.541 376 V N 1.919 121.868 119.914 0.059 0.000 2.439 376 V HA -0.163 3.956 4.120 -0.001 0.000 0.253 376 V C 3.114 179.281 176.094 0.122 0.000 1.074 376 V CA 3.395 65.742 62.300 0.079 0.000 1.076 376 V CB -1.143 30.737 31.823 0.096 0.000 0.664 376 V HN 1.285 nan 8.190 nan 0.000 0.461 377 G N -0.827 108.049 108.800 0.126 0.000 2.418 377 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 377 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 377 G C 1.766 176.759 174.900 0.155 0.000 1.158 377 G CA 0.939 46.150 45.100 0.185 0.000 0.771 377 G HN 0.650 nan 8.290 nan 0.000 0.545 378 A N -0.004 122.861 122.820 0.075 0.000 1.978 378 A HA 0.007 4.326 4.320 -0.001 0.000 0.220 378 A C 2.249 179.852 177.584 0.033 0.000 1.170 378 A CA 2.397 54.460 52.037 0.043 0.000 0.636 378 A CB -1.016 17.998 19.000 0.024 0.000 0.810 378 A HN 0.832 nan 8.150 nan 0.000 0.448 379 H N -2.498 116.593 119.070 0.034 0.000 2.548 379 H HA 0.405 4.961 4.556 -0.001 0.000 0.265 379 H C 2.130 177.457 175.328 -0.001 0.000 0.969 379 H CA 1.475 57.532 56.048 0.015 0.000 1.155 379 H CB 0.008 29.773 29.762 0.005 0.000 1.394 379 H HN 0.538 nan 8.280 nan 0.000 0.570 380 S N -1.965 113.726 115.700 -0.015 0.000 2.741 380 S HA 0.246 4.715 4.470 -0.001 0.000 0.245 380 S C -0.452 173.934 174.600 -0.357 0.000 1.083 380 S CA -0.280 57.829 58.200 -0.151 0.000 0.873 380 S CB 0.334 63.421 63.200 -0.188 0.000 0.814 380 S HN 0.602 nan 8.310 nan 0.000 0.476 381 Y N 1.711 121.927 120.300 -0.140 0.000 2.446 381 Y HA 0.717 5.267 4.550 -0.000 0.000 0.338 381 Y C 0.580 176.266 175.900 -0.357 0.000 1.055 381 Y CA -0.639 57.297 58.100 -0.273 0.000 1.101 381 Y CB 1.087 39.489 38.460 -0.095 0.000 1.221 381 Y HN 0.111 nan 8.280 nan 0.000 0.460 382 S N 2.050 117.541 115.700 -0.349 0.000 2.654 382 S HA 0.495 4.965 4.470 -0.001 0.000 0.283 382 S C -0.281 174.319 174.600 0.000 0.000 1.180 382 S CA -1.063 57.049 58.200 -0.147 0.000 1.021 382 S CB 0.426 63.552 63.200 -0.123 0.000 1.018 382 S HN 0.565 nan 8.310 nan 0.000 0.532 383 K N 0.667 121.068 120.400 0.003 0.000 2.382 383 K HA 0.549 4.868 4.320 -0.001 0.000 0.275 383 K C 0.461 177.077 176.600 0.027 0.000 1.009 383 K CA 0.482 56.775 56.287 0.009 0.000 0.970 383 K CB 0.365 32.866 32.500 0.002 0.000 0.934 383 K HN 1.006 nan 8.250 nan 0.000 0.479 384 G N 1.172 109.986 108.800 0.024 0.000 2.361 384 G HA2 0.017 3.977 3.960 -0.001 0.000 0.305 384 G HA3 0.017 3.977 3.960 -0.001 0.000 0.305 384 G C -2.011 172.904 174.900 0.025 0.000 1.367 384 G CA -1.003 44.116 45.100 0.032 0.000 0.951 384 G HN 0.556 nan 8.290 nan 0.000 0.615 385 N N -0.526 118.184 118.700 0.017 0.000 2.354 385 N HA 0.697 5.436 4.740 -0.001 0.000 0.287 385 N C 0.441 175.949 175.510 -0.004 0.000 1.016 385 N CA 0.239 53.293 53.050 0.007 0.000 0.871 385 N CB 1.920 40.407 38.487 -0.000 0.000 1.299 385 N HN 1.190 nan 8.380 nan 0.000 0.482 386 A N 2.049 124.871 122.820 0.003 0.000 2.470 386 A HA 0.130 4.449 4.320 -0.001 0.000 0.251 386 A C 1.088 178.643 177.584 -0.049 0.000 1.245 386 A CA 0.426 52.437 52.037 -0.043 0.000 0.932 386 A CB -0.395 18.602 19.000 -0.005 0.000 1.037 386 A HN 0.721 nan 8.150 nan 0.000 0.522 387 T N -3.168 111.395 114.554 0.015 0.000 3.069 387 T HA 0.317 4.667 4.350 -0.001 0.000 0.252 387 T C 0.992 175.714 174.700 0.037 0.000 1.053 387 T CA 0.403 62.548 62.100 0.074 0.000 0.964 387 T CB -0.022 68.909 68.868 0.105 0.000 1.005 387 T HN 0.408 nan 8.240 nan 0.000 0.532 388 G N 0.065 108.865 108.800 -0.000 0.000 2.272 388 G HA2 0.410 4.369 3.960 -0.001 0.000 0.247 388 G HA3 0.410 4.369 3.960 -0.001 0.000 0.247 388 G C 1.144 176.094 174.900 0.082 0.000 1.272 388 G CA -0.008 45.096 45.100 0.006 0.000 0.921 388 G HN 1.182 nan 8.290 nan 0.000 0.495 389 G N 1.052 109.904 108.800 0.086 0.000 2.194 389 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.236 389 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.236 389 G C 1.728 176.642 174.900 0.023 0.000 0.987 389 G CA 0.981 46.174 45.100 0.155 0.000 0.635 389 G HN 1.869 nan 8.290 nan 0.000 0.520 390 S N -0.257 115.373 115.700 -0.118 0.000 2.423 390 S HA 0.141 4.611 4.470 -0.001 0.000 0.231 390 S C 2.097 176.421 174.600 -0.460 0.000 1.014 390 S CA 1.888 59.714 58.200 -0.623 0.000 0.965 390 S CB -0.475 62.098 63.200 -1.044 0.000 0.785 390 S HN 1.700 nan 8.310 nan 0.000 0.495 391 E N 1.622 121.688 120.200 -0.224 0.000 2.171 391 E HA -0.223 4.127 4.350 -0.001 0.000 0.197 391 E C 1.722 178.252 176.600 -0.117 0.000 0.997 391 E CA 1.562 57.886 56.400 -0.127 0.000 0.810 391 E CB -1.309 28.349 29.700 -0.070 0.000 0.738 391 E HN 0.916 nan 8.360 nan 0.000 0.467 392 E N -0.532 119.584 120.200 -0.140 0.000 2.331 392 E HA -0.059 4.290 4.350 -0.001 0.000 0.199 392 E C 2.235 178.766 176.600 -0.114 0.000 1.008 392 E CA 0.677 57.010 56.400 -0.111 0.000 0.843 392 E CB -0.291 29.346 29.700 -0.106 0.000 0.761 392 E HN 0.552 nan 8.360 nan 0.000 0.507 393 A N 0.789 123.508 122.820 -0.170 0.000 2.070 393 A HA -0.082 4.238 4.320 -0.001 0.000 0.220 393 A C 2.262 179.822 177.584 -0.040 0.000 1.159 393 A CA 1.372 53.332 52.037 -0.128 0.000 0.656 393 A CB -0.450 18.460 19.000 -0.148 0.000 0.800 393 A HN 0.378 nan 8.150 nan 0.000 0.453 394 A N -0.230 122.570 122.820 -0.033 0.000 2.119 394 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 394 A C 1.921 179.521 177.584 0.027 0.000 1.153 394 A CA 1.350 53.390 52.037 0.006 0.000 0.692 394 A CB -0.326 18.672 19.000 -0.003 0.000 0.799 394 A HN 0.534 nan 8.150 nan 0.000 0.458 395 K N -1.433 118.979 120.400 0.020 0.000 2.442 395 K HA -0.073 4.246 4.320 -0.001 0.000 0.198 395 K C 0.157 176.793 176.600 0.059 0.000 1.042 395 K CA 0.194 56.496 56.287 0.025 0.000 0.958 395 K CB -0.184 32.322 32.500 0.011 0.000 0.766 395 K HN 0.625 nan 8.250 nan 0.000 0.474 396 Y N 2.759 123.046 120.300 -0.022 0.000 2.377 396 Y HA 0.002 4.552 4.550 -0.001 0.000 0.330 396 Y C -0.471 175.444 175.900 0.025 0.000 1.108 396 Y CA -0.280 57.817 58.100 -0.004 0.000 1.308 396 Y CB 0.489 38.944 38.460 -0.008 0.000 1.216 396 Y HN -0.045 nan 8.280 nan 0.000 0.518 397 E N 4.436 124.209 120.200 -0.712 0.000 2.171 397 E HA 0.209 4.558 4.350 -0.001 0.000 0.271 397 E C -0.727 175.311 176.600 -0.937 0.000 0.916 397 E CA -1.179 54.853 56.400 -0.614 0.000 0.774 397 E CB 1.383 30.910 29.700 -0.289 0.000 1.128 397 E HN 0.425 nan 8.360 nan 0.000 0.403 398 K N 1.805 121.859 120.400 -0.576 0.000 2.527 398 K HA -0.000 4.320 4.320 -0.001 0.000 0.278 398 K C 0.458 176.942 176.600 -0.193 0.000 0.981 398 K CA -0.497 55.618 56.287 -0.286 0.000 1.009 398 K CB 0.014 32.479 32.500 -0.058 0.000 0.895 398 K HN 0.291 nan 8.250 nan 0.000 0.493 399 L N 0.000 121.167 121.223 -0.093 0.000 2.949 399 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 399 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 399 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 399 L HN 0.000 nan 8.230 nan 0.000 0.502