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 1y1p_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKIDNAVLPE GSLVLVTGAN GFVASHVVEQ LLEHGYKVRG TARSASKLAN DATA SEQUENCE LQKRWDAKYP GRFETAVVED MLKQGAYDEV IKGAAGVAHI ASVVSFSNKY DATA SEQUENCE DEVVTPAIGG TLNALRAAAA TPSVKRFVLT SSTVSALIPK PNVEGIYLDE DATA SEQUENCE KSWNLESIDK AKTLPESDPQ KSLWVYAASK TEAELAAWKF MDENKPHFTL DATA SEQUENCE NAVLPNYTIG TIFDPETQSG STSGWMMSLF NGEVSPALAL MPPQYYVSAV DATA SEQUENCE DIGLLHLGCL VLPQIERRRV YGTAGTFDWN TVLATFRKLY PSKTFPADFP DATA SEQUENCE DQGQDLSKFD TAPSLEILKS LGRPGWRSIE ESIKDLVGSE TA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.016 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 2 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 3 K N 0.023 120.445 120.400 0.036 0.000 2.001 3 K HA -0.063 4.271 4.320 0.023 0.000 0.214 3 K C 0.268 176.915 176.600 0.080 0.000 1.050 3 K CA 1.957 58.283 56.287 0.064 0.000 0.934 3 K CB -0.623 31.945 32.500 0.114 0.000 0.718 3 K HN 0.542 nan 8.250 nan 0.000 0.443 4 I N 3.313 123.953 120.570 0.116 0.000 2.574 4 I HA -0.033 4.151 4.170 0.023 0.000 0.291 4 I C -0.214 175.941 176.117 0.062 0.000 1.131 4 I CA -0.069 61.285 61.300 0.091 0.000 1.352 4 I CB -0.213 37.857 38.000 0.116 0.000 1.431 4 I HN 0.099 nan 8.210 nan 0.000 0.543 5 D N 6.856 127.282 120.400 0.043 0.000 2.341 5 D HA 0.060 4.714 4.640 0.023 0.000 0.245 5 D C 0.711 177.029 176.300 0.031 0.000 1.106 5 D CA 0.041 54.059 54.000 0.031 0.000 0.905 5 D CB 0.759 41.572 40.800 0.022 0.000 1.202 5 D HN 0.486 nan 8.370 nan 0.000 0.426 6 N N -0.415 118.303 118.700 0.029 0.000 2.741 6 N HA -0.189 4.565 4.740 0.023 0.000 0.250 6 N C -0.313 175.218 175.510 0.035 0.000 1.115 6 N CA 0.769 53.835 53.050 0.027 0.000 0.724 6 N CB -1.378 37.121 38.487 0.020 0.000 1.090 6 N HN 0.557 nan 8.380 nan 0.000 0.558 7 A N 0.349 123.200 122.820 0.051 0.000 2.540 7 A HA 0.286 4.620 4.320 0.023 0.000 0.239 7 A C 1.799 179.417 177.584 0.057 0.000 1.061 7 A CA 0.332 52.409 52.037 0.067 0.000 0.758 7 A CB 0.441 19.520 19.000 0.130 0.000 0.991 7 A HN 0.525 nan 8.150 nan 0.000 0.502 8 V N 1.452 121.389 119.914 0.038 0.000 2.809 8 V HA 0.114 4.248 4.120 0.023 0.000 0.256 8 V C 0.627 176.744 176.094 0.038 0.000 1.080 8 V CA 0.967 63.286 62.300 0.032 0.000 1.102 8 V CB -1.095 30.741 31.823 0.022 0.000 0.705 8 V HN 0.526 nan 8.190 nan 0.000 0.475 9 L N 1.753 123.004 121.223 0.048 0.000 2.287 9 L HA 0.550 4.903 4.340 0.023 0.000 0.287 9 L C -2.398 174.584 176.870 0.186 0.000 1.022 9 L CA -1.955 52.928 54.840 0.073 0.000 0.814 9 L CB 1.401 43.443 42.059 -0.027 0.000 1.217 9 L HN 0.051 nan 8.230 nan 0.000 0.420 10 P HA -0.018 nan 4.420 nan 0.000 0.267 10 P C -0.544 176.827 177.300 0.119 0.000 1.201 10 P CA -0.176 62.988 63.100 0.105 0.000 0.775 10 P CB 0.444 32.179 31.700 0.058 0.000 0.854 11 E N 0.940 121.136 120.200 -0.006 0.000 2.502 11 E HA 0.170 4.534 4.350 0.023 0.000 0.261 11 E C 1.258 177.767 176.600 -0.152 0.000 0.974 11 E CA 0.966 57.264 56.400 -0.171 0.000 0.936 11 E CB -0.342 29.276 29.700 -0.136 0.000 0.926 11 E HN 0.781 nan 8.360 nan 0.000 0.459 12 G N 2.770 111.393 108.800 -0.295 0.000 2.184 12 G HA2 -0.328 3.646 3.960 0.023 0.000 0.264 12 G HA3 -0.328 3.646 3.960 0.023 0.000 0.264 12 G C 0.398 175.312 174.900 0.023 0.000 0.975 12 G CA 0.297 45.318 45.100 -0.132 0.000 0.642 12 G HN 0.489 nan 8.290 nan 0.000 0.536 13 S N -0.398 115.400 115.700 0.163 0.000 2.566 13 S HA 0.380 4.864 4.470 0.023 0.000 0.280 13 S C 0.380 175.068 174.600 0.146 0.000 1.343 13 S CA 0.108 58.413 58.200 0.175 0.000 1.036 13 S CB 1.270 64.596 63.200 0.210 0.000 0.866 13 S HN 0.986 nan 8.310 nan 0.000 0.526 14 L N 3.989 125.235 121.223 0.038 0.000 2.292 14 L HA 0.558 4.912 4.340 0.023 0.000 0.284 14 L C -0.917 175.914 176.870 -0.066 0.000 1.065 14 L CA 0.042 54.872 54.840 -0.017 0.000 0.806 14 L CB 0.833 42.867 42.059 -0.042 0.000 1.175 14 L HN 0.375 nan 8.230 nan 0.000 0.431 15 V N 6.111 125.965 119.914 -0.100 0.000 2.540 15 V HA 0.390 4.524 4.120 0.023 0.000 0.302 15 V C -0.417 175.576 176.094 -0.169 0.000 1.035 15 V CA -0.731 61.472 62.300 -0.162 0.000 0.873 15 V CB 1.643 33.344 31.823 -0.204 0.000 0.992 15 V HN 0.710 nan 8.190 nan 0.000 0.428 16 L N 6.625 127.730 121.223 -0.197 0.000 2.276 16 L HA 0.635 4.989 4.340 0.023 0.000 0.286 16 L C -0.471 176.275 176.870 -0.208 0.000 1.061 16 L CA 0.388 55.115 54.840 -0.189 0.000 0.807 16 L CB 1.380 43.314 42.059 -0.207 0.000 1.177 16 L HN 0.454 nan 8.230 nan 0.000 0.429 17 V N 4.072 123.903 119.914 -0.139 0.000 2.407 17 V HA 0.408 4.542 4.120 0.023 0.000 0.291 17 V C 0.150 176.215 176.094 -0.048 0.000 1.018 17 V CA -0.441 61.787 62.300 -0.120 0.000 0.842 17 V CB 1.618 33.387 31.823 -0.089 0.000 0.996 17 V HN 0.891 nan 8.190 nan 0.000 0.426 18 T N 0.886 115.407 114.554 -0.056 0.000 2.869 18 T HA 0.544 4.907 4.350 0.023 0.000 0.295 18 T C 0.979 175.689 174.700 0.018 0.000 0.987 18 T CA 0.391 62.517 62.100 0.042 0.000 1.109 18 T CB 1.299 70.254 68.868 0.146 0.000 0.932 18 T HN 1.935 nan 8.240 nan 0.000 0.518 19 G N 1.658 110.500 108.800 0.071 0.000 2.272 19 G HA2 -0.057 3.917 3.960 0.023 0.000 0.280 19 G HA3 -0.057 3.917 3.960 0.023 0.000 0.280 19 G C 0.918 175.859 174.900 0.069 0.000 1.067 19 G CA -0.031 45.103 45.100 0.058 0.000 0.902 19 G HN 1.549 nan 8.290 nan 0.000 0.500 20 A N 0.432 123.325 122.820 0.121 0.000 2.125 20 A HA -0.072 4.262 4.320 0.023 0.000 0.219 20 A C 2.204 179.917 177.584 0.214 0.000 1.156 20 A CA 1.872 54.017 52.037 0.179 0.000 0.671 20 A CB -0.270 18.919 19.000 0.314 0.000 0.794 20 A HN 1.098 nan 8.150 nan 0.000 0.459 21 N N 0.421 119.220 118.700 0.165 0.000 2.467 21 N HA 0.046 4.800 4.740 0.023 0.000 0.184 21 N C 0.875 176.445 175.510 0.101 0.000 1.106 21 N CA 0.788 53.914 53.050 0.127 0.000 0.892 21 N CB -0.521 38.026 38.487 0.100 0.000 0.969 21 N HN 0.248 nan 8.380 nan 0.000 0.454 22 G N 0.199 109.054 108.800 0.092 0.000 2.606 22 G HA2 0.210 4.184 3.960 0.023 0.000 0.252 22 G HA3 0.210 4.184 3.960 0.023 0.000 0.252 22 G C 0.223 175.192 174.900 0.114 0.000 1.206 22 G CA -0.589 44.562 45.100 0.084 0.000 0.861 22 G HN 0.095 nan 8.290 nan 0.000 0.561 23 F N 0.981 120.913 119.950 -0.030 0.000 2.031 23 F HA -0.135 4.406 4.527 0.023 0.000 0.295 23 F C 2.612 178.431 175.800 0.030 0.000 1.133 23 F CA 1.927 59.908 58.000 -0.031 0.000 1.188 23 F CB -0.545 38.387 39.000 -0.114 0.000 0.974 23 F HN 0.118 nan 8.300 nan 0.000 0.473 24 V N 0.881 120.642 119.914 -0.254 0.000 2.287 24 V HA -0.314 3.820 4.120 0.023 0.000 0.248 24 V C 2.791 178.740 176.094 -0.242 0.000 1.053 24 V CA 1.921 64.011 62.300 -0.349 0.000 1.027 24 V CB -1.712 30.010 31.823 -0.169 0.000 0.646 24 V HN 0.542 nan 8.190 nan 0.000 0.447 25 A N 0.840 123.572 122.820 -0.146 0.000 1.908 25 A HA -0.250 4.084 4.320 0.023 0.000 0.218 25 A C 2.549 180.112 177.584 -0.035 0.000 1.181 25 A CA 2.506 54.473 52.037 -0.118 0.000 0.627 25 A CB -0.885 18.087 19.000 -0.048 0.000 0.818 25 A HN 0.720 nan 8.150 nan 0.000 0.445 26 S N -1.069 114.666 115.700 0.059 0.000 2.419 26 S HA -0.232 4.252 4.470 0.023 0.000 0.233 26 S C 1.827 176.560 174.600 0.222 0.000 1.016 26 S CA 1.395 59.756 58.200 0.269 0.000 0.974 26 S CB -0.845 62.539 63.200 0.306 0.000 0.786 26 S HN 0.707 nan 8.310 nan 0.000 0.492 27 H N 0.484 119.570 119.070 0.026 0.000 2.436 27 H HA 0.165 4.735 4.556 0.023 0.000 0.294 27 H C 2.312 177.628 175.328 -0.021 0.000 1.048 27 H CA 1.394 57.463 56.048 0.036 0.000 1.353 27 H CB -0.103 29.506 29.762 -0.255 0.000 1.414 27 H HN 0.326 nan 8.280 nan 0.000 0.536 28 V N 0.587 120.463 119.914 -0.063 0.000 2.343 28 V HA -0.194 3.940 4.120 0.023 0.000 0.247 28 V C 2.715 178.722 176.094 -0.145 0.000 1.051 28 V CA 1.107 63.312 62.300 -0.158 0.000 1.036 28 V CB -0.522 31.091 31.823 -0.350 0.000 0.654 28 V HN 0.156 nan 8.190 nan 0.000 0.451 29 V N 0.007 119.812 119.914 -0.181 0.000 2.261 29 V HA -0.295 3.839 4.120 0.023 0.000 0.246 29 V C 2.511 178.348 176.094 -0.429 0.000 1.047 29 V CA 2.373 64.451 62.300 -0.371 0.000 1.015 29 V CB -0.601 30.808 31.823 -0.691 0.000 0.642 29 V HN 0.635 nan 8.190 nan 0.000 0.446 30 E N 0.121 120.187 120.200 -0.222 0.000 2.070 30 E HA -0.320 4.044 4.350 0.023 0.000 0.197 30 E C 2.188 178.721 176.600 -0.112 0.000 1.004 30 E CA 1.983 58.318 56.400 -0.107 0.000 0.805 30 E CB -0.291 29.524 29.700 0.192 0.000 0.744 30 E HN 0.545 nan 8.360 nan 0.000 0.451 31 Q N -0.050 119.749 119.800 -0.003 0.000 2.167 31 Q HA -0.037 4.317 4.340 0.023 0.000 0.202 31 Q C 2.073 178.106 176.000 0.056 0.000 0.970 31 Q CA 1.338 57.185 55.803 0.073 0.000 0.855 31 Q CB -0.197 28.592 28.738 0.085 0.000 0.911 31 Q HN 0.442 nan 8.270 nan 0.000 0.438 32 L N -0.685 120.499 121.223 -0.065 0.000 2.027 32 L HA -0.156 4.198 4.340 0.023 0.000 0.206 32 L C 2.184 179.024 176.870 -0.051 0.000 1.074 32 L CA 0.923 55.752 54.840 -0.019 0.000 0.745 32 L CB -0.395 41.599 42.059 -0.109 0.000 0.898 32 L HN 0.266 nan 8.230 nan 0.000 0.433 33 L N -0.558 120.460 121.223 -0.342 0.000 2.083 33 L HA -0.214 4.140 4.340 0.023 0.000 0.209 33 L C 2.554 179.067 176.870 -0.595 0.000 1.083 33 L CA 1.062 55.531 54.840 -0.619 0.000 0.752 33 L CB -0.508 40.807 42.059 -1.240 0.000 0.899 33 L HN 0.257 nan 8.230 nan 0.000 0.433 34 E N 0.166 120.098 120.200 -0.447 0.000 2.153 34 E HA -0.233 4.131 4.350 0.023 0.000 0.194 34 E C 1.525 178.048 176.600 -0.128 0.000 0.988 34 E CA 1.465 57.786 56.400 -0.131 0.000 0.811 34 E CB -0.064 29.651 29.700 0.026 0.000 0.746 34 E HN 0.508 nan 8.360 nan 0.000 0.466 35 H N -1.613 117.422 119.070 -0.059 0.000 2.538 35 H HA 0.338 4.908 4.556 0.023 0.000 0.286 35 H C 0.916 176.128 175.328 -0.193 0.000 1.035 35 H CA 0.673 56.701 56.048 -0.034 0.000 1.169 35 H CB 0.626 30.450 29.762 0.105 0.000 1.417 35 H HN 0.311 nan 8.280 nan 0.000 0.567 36 G N -0.528 108.189 108.800 -0.139 0.000 2.159 36 G HA2 -0.314 3.659 3.960 0.023 0.000 0.256 36 G HA3 -0.314 3.659 3.960 0.023 0.000 0.256 36 G C -0.320 174.383 174.900 -0.329 0.000 0.977 36 G CA -0.199 44.757 45.100 -0.239 0.000 0.652 36 G HN 0.325 nan 8.290 nan 0.000 0.531 37 Y N 0.808 121.068 120.300 -0.067 0.000 2.301 37 Y HA 0.575 5.140 4.550 0.024 0.000 0.325 37 Y C 1.139 176.972 175.900 -0.112 0.000 1.203 37 Y CA -0.380 57.671 58.100 -0.081 0.000 1.255 37 Y CB 0.871 39.280 38.460 -0.085 0.000 1.232 37 Y HN -0.001 nan 8.280 nan 0.000 0.501 38 K N 1.576 122.014 120.400 0.063 0.000 2.144 38 K HA 0.622 4.956 4.320 0.023 0.000 0.270 38 K C -1.244 175.327 176.600 -0.048 0.000 1.005 38 K CA -0.644 55.633 56.287 -0.017 0.000 0.932 38 K CB 1.390 33.873 32.500 -0.027 0.000 1.021 38 K HN 0.328 nan 8.250 nan 0.000 0.462 39 V N 2.521 122.373 119.914 -0.102 0.000 2.709 39 V HA 0.383 4.516 4.120 0.023 0.000 0.308 39 V C -0.668 175.233 176.094 -0.322 0.000 1.062 39 V CA -0.932 61.279 62.300 -0.148 0.000 0.901 39 V CB 1.871 33.647 31.823 -0.078 0.000 1.003 39 V HN 0.695 nan 8.190 nan 0.000 0.425 40 R N 2.464 122.789 120.500 -0.291 0.000 2.337 40 R HA 0.657 5.010 4.340 0.023 0.000 0.319 40 R C -0.102 176.037 176.300 -0.268 0.000 0.954 40 R CA -0.278 55.602 56.100 -0.366 0.000 0.840 40 R CB 1.315 31.489 30.300 -0.211 0.000 1.164 40 R HN 0.939 nan 8.270 nan 0.000 0.472 41 G N 2.142 110.734 108.800 -0.347 0.000 2.372 41 G HA2 0.313 4.287 3.960 0.023 0.000 0.323 41 G HA3 0.313 4.287 3.960 0.023 0.000 0.323 41 G C -0.240 174.715 174.900 0.093 0.000 1.152 41 G CA -0.451 44.684 45.100 0.059 0.000 0.906 41 G HN 0.599 nan 8.290 nan 0.000 0.460 42 T N -0.958 113.662 114.554 0.109 0.000 2.928 42 T HA 0.801 5.165 4.350 0.023 0.000 0.284 42 T C 0.035 174.816 174.700 0.135 0.000 1.008 42 T CA -0.129 62.041 62.100 0.117 0.000 1.057 42 T CB 1.933 70.893 68.868 0.152 0.000 1.018 42 T HN 1.545 nan 8.240 nan 0.000 0.493 43 A N 1.699 124.585 122.820 0.110 0.000 2.612 43 A HA 0.604 4.937 4.320 0.023 0.000 0.293 43 A C 0.747 178.371 177.584 0.067 0.000 1.075 43 A CA -1.022 51.074 52.037 0.099 0.000 0.680 43 A CB 1.197 20.268 19.000 0.118 0.000 1.279 43 A HN 0.815 nan 8.150 nan 0.000 0.411 44 R N 0.245 120.778 120.500 0.056 0.000 2.285 44 R HA 0.025 4.379 4.340 0.023 0.000 0.213 44 R C 0.378 176.698 176.300 0.032 0.000 1.068 44 R CA 1.378 57.500 56.100 0.036 0.000 1.004 44 R CB -0.145 30.176 30.300 0.034 0.000 0.873 44 R HN 0.853 nan 8.270 nan 0.000 0.467 45 S N -2.961 112.765 115.700 0.043 0.000 2.547 45 S HA 0.472 4.956 4.470 0.023 0.000 0.270 45 S C 0.186 174.818 174.600 0.054 0.000 1.150 45 S CA -0.485 57.739 58.200 0.039 0.000 0.850 45 S CB 1.881 65.101 63.200 0.034 0.000 1.118 45 S HN -0.018 nan 8.310 nan 0.000 0.461 46 A N 2.134 124.983 122.820 0.049 0.000 1.969 46 A HA 0.056 4.390 4.320 0.023 0.000 0.218 46 A C 2.278 179.900 177.584 0.063 0.000 1.169 46 A CA 1.917 53.992 52.037 0.064 0.000 0.635 46 A CB -1.436 17.595 19.000 0.051 0.000 0.810 46 A HN 1.651 nan 8.150 nan 0.000 0.445 47 S N 0.311 116.038 115.700 0.046 0.000 2.382 47 S HA -0.201 4.283 4.470 0.023 0.000 0.228 47 S C 1.769 176.392 174.600 0.038 0.000 1.027 47 S CA 1.516 59.738 58.200 0.037 0.000 0.991 47 S CB -0.418 62.798 63.200 0.027 0.000 0.823 47 S HN 0.600 nan 8.310 nan 0.000 0.469 48 K N 0.670 121.098 120.400 0.046 0.000 2.280 48 K HA 0.134 4.468 4.320 0.023 0.000 0.202 48 K C 1.589 178.221 176.600 0.053 0.000 1.047 48 K CA 1.038 57.352 56.287 0.046 0.000 0.942 48 K CB -0.267 32.265 32.500 0.054 0.000 0.739 48 K HN 0.398 nan 8.250 nan 0.000 0.457 49 L N -0.588 120.683 121.223 0.080 0.000 2.640 49 L HA 0.149 4.503 4.340 0.023 0.000 0.230 49 L C 1.963 178.872 176.870 0.066 0.000 1.123 49 L CA -0.195 54.709 54.840 0.105 0.000 0.900 49 L CB 0.105 42.306 42.059 0.236 0.000 1.146 49 L HN 0.092 nan 8.230 nan 0.000 0.484 50 A N 0.932 123.779 122.820 0.045 0.000 1.892 50 A HA -0.286 4.048 4.320 0.023 0.000 0.218 50 A C 1.899 179.466 177.584 -0.028 0.000 1.188 50 A CA 2.428 54.480 52.037 0.025 0.000 0.631 50 A CB -0.686 18.325 19.000 0.019 0.000 0.822 50 A HN 0.552 nan 8.150 nan 0.000 0.447 51 N N -0.470 118.191 118.700 -0.066 0.000 2.142 51 N HA -0.042 4.712 4.740 0.023 0.000 0.186 51 N C 1.675 177.040 175.510 -0.242 0.000 1.023 51 N CA 1.185 54.164 53.050 -0.119 0.000 0.852 51 N CB -0.239 38.187 38.487 -0.102 0.000 0.998 51 N HN 0.433 nan 8.380 nan 0.000 0.424 52 L N 0.716 121.738 121.223 -0.334 0.000 2.093 52 L HA -0.170 4.184 4.340 0.023 0.000 0.208 52 L C 2.636 179.102 176.870 -0.674 0.000 1.085 52 L CA 0.887 55.267 54.840 -0.767 0.000 0.755 52 L CB -0.314 41.205 42.059 -0.900 0.000 0.904 52 L HN 0.188 nan 8.230 nan 0.000 0.435 53 Q N 0.822 120.517 119.800 -0.175 0.000 2.050 53 Q HA -0.250 4.104 4.340 0.023 0.000 0.202 53 Q C 2.126 178.157 176.000 0.051 0.000 0.980 53 Q CA 1.827 57.711 55.803 0.133 0.000 0.840 53 Q CB -0.047 28.836 28.738 0.242 0.000 0.898 53 Q HN 0.216 nan 8.270 nan 0.000 0.424 54 K N -0.325 120.046 120.400 -0.048 0.000 2.057 54 K HA -0.156 4.177 4.320 0.023 0.000 0.207 54 K C 2.241 178.775 176.600 -0.109 0.000 1.049 54 K CA 1.382 57.638 56.287 -0.052 0.000 0.931 54 K CB -0.178 32.283 32.500 -0.066 0.000 0.714 54 K HN 0.174 nan 8.250 nan 0.000 0.440 55 R N -0.196 120.149 120.500 -0.258 0.000 2.073 55 R HA -0.164 4.190 4.340 0.023 0.000 0.234 55 R C 1.708 177.873 176.300 -0.225 0.000 1.134 55 R CA 1.691 57.582 56.100 -0.347 0.000 0.952 55 R CB -0.218 29.700 30.300 -0.636 0.000 0.850 55 R HN 0.311 nan 8.270 nan 0.000 0.433 56 W N 1.345 122.571 121.300 -0.123 0.000 2.467 56 W HA -0.062 4.611 4.660 0.023 0.000 0.275 56 W C 1.542 178.094 176.519 0.054 0.000 1.239 56 W CA 0.337 57.676 57.345 -0.011 0.000 1.266 56 W CB -0.610 28.803 29.460 -0.077 0.000 1.112 56 W HN 0.221 nan 8.180 nan 0.000 0.576 57 D N -0.179 120.356 120.400 0.225 0.000 2.178 57 D HA -0.072 4.582 4.640 0.023 0.000 0.202 57 D C 2.265 178.605 176.300 0.066 0.000 0.974 57 D CA 1.642 55.735 54.000 0.156 0.000 0.841 57 D CB -0.408 40.461 40.800 0.116 0.000 0.953 57 D HN 0.014 nan 8.370 nan 0.000 0.478 58 A N 0.381 123.204 122.820 0.005 0.000 1.898 58 A HA -0.094 4.240 4.320 0.023 0.000 0.214 58 A C 2.086 179.600 177.584 -0.116 0.000 1.183 58 A CA 1.198 53.203 52.037 -0.053 0.000 0.622 58 A CB -0.172 18.781 19.000 -0.078 0.000 0.824 58 A HN 0.097 nan 8.150 nan 0.000 0.444 59 K N -2.091 118.192 120.400 -0.195 0.000 2.137 59 K HA 0.004 4.338 4.320 0.023 0.000 0.202 59 K C -0.674 175.540 176.600 -0.643 0.000 1.052 59 K CA 0.659 56.653 56.287 -0.487 0.000 0.961 59 K CB 0.079 32.154 32.500 -0.709 0.000 0.741 59 K HN 0.481 nan 8.250 nan 0.000 0.452 60 Y N 0.822 121.161 120.300 0.064 0.000 2.584 60 Y HA 0.339 4.903 4.550 0.024 0.000 0.358 60 Y C -2.578 173.359 175.900 0.061 0.000 1.028 60 Y CA -3.181 54.947 58.100 0.047 0.000 1.148 60 Y CB 0.722 39.204 38.460 0.036 0.000 1.126 60 Y HN -0.013 nan 8.280 nan 0.000 0.658 61 P HA 0.002 nan 4.420 nan 0.000 0.258 61 P C 1.019 178.380 177.300 0.101 0.000 1.172 61 P CA 1.703 64.861 63.100 0.096 0.000 0.762 61 P CB 0.459 32.188 31.700 0.048 0.000 0.764 62 G N 3.575 112.438 108.800 0.105 0.000 2.203 62 G HA2 -0.303 3.671 3.960 0.023 0.000 0.263 62 G HA3 -0.303 3.671 3.960 0.023 0.000 0.263 62 G C 1.128 176.070 174.900 0.071 0.000 1.012 62 G CA -0.081 45.066 45.100 0.078 0.000 0.749 62 G HN 0.471 nan 8.290 nan 0.000 0.512 63 R N -1.398 119.170 120.500 0.114 0.000 2.225 63 R HA 0.302 4.656 4.340 0.023 0.000 0.194 63 R C 0.727 177.064 176.300 0.061 0.000 0.957 63 R CA 0.112 56.253 56.100 0.068 0.000 1.042 63 R CB 0.025 30.364 30.300 0.065 0.000 1.004 63 R HN 0.527 nan 8.270 nan 0.000 0.509 64 F N 1.444 121.382 119.950 -0.020 0.000 2.469 64 F HA 0.407 4.948 4.527 0.024 0.000 0.332 64 F C -0.522 175.290 175.800 0.020 0.000 1.103 64 F CA -1.039 56.929 58.000 -0.053 0.000 0.979 64 F CB 1.608 40.577 39.000 -0.052 0.000 1.137 64 F HN -0.198 nan 8.300 nan 0.000 0.463 65 E N 3.521 123.136 120.200 -0.974 0.000 2.224 65 E HA 0.287 4.650 4.350 0.023 0.000 0.265 65 E C -1.241 174.868 176.600 -0.818 0.000 0.878 65 E CA -0.703 55.331 56.400 -0.609 0.000 0.759 65 E CB 1.745 31.245 29.700 -0.332 0.000 1.164 65 E HN 0.643 nan 8.360 nan 0.000 0.414 66 T N 2.031 116.399 114.554 -0.311 0.000 2.884 66 T HA 0.497 4.861 4.350 0.023 0.000 0.298 66 T C -0.583 174.069 174.700 -0.080 0.000 0.998 66 T CA -0.122 61.933 62.100 -0.076 0.000 1.124 66 T CB 0.998 69.949 68.868 0.137 0.000 0.931 66 T HN 0.472 nan 8.240 nan 0.000 0.531 67 A N 3.091 125.888 122.820 -0.038 0.000 2.374 67 A HA 0.669 5.003 4.320 0.023 0.000 0.305 67 A C -0.613 176.985 177.584 0.022 0.000 1.053 67 A CA -0.667 51.358 52.037 -0.020 0.000 0.726 67 A CB 1.248 20.227 19.000 -0.035 0.000 1.229 67 A HN 0.650 nan 8.150 nan 0.000 0.431 68 V N 2.530 122.453 119.914 0.014 0.000 2.432 68 V HA 0.447 4.581 4.120 0.023 0.000 0.275 68 V C -0.360 175.730 176.094 -0.007 0.000 1.043 68 V CA -0.235 62.074 62.300 0.016 0.000 0.925 68 V CB 1.261 33.091 31.823 0.012 0.000 0.985 68 V HN 0.621 nan 8.190 nan 0.000 0.466 69 V N 4.916 124.825 119.914 -0.007 0.000 2.443 69 V HA 0.267 4.400 4.120 0.023 0.000 0.272 69 V C 0.761 176.832 176.094 -0.040 0.000 1.002 69 V CA -0.387 61.876 62.300 -0.061 0.000 0.840 69 V CB 1.041 32.809 31.823 -0.092 0.000 1.042 69 V HN 0.965 nan 8.190 nan 0.000 0.446 70 E N 1.502 121.679 120.200 -0.039 0.000 2.208 70 E HA -0.086 4.278 4.350 0.023 0.000 0.193 70 E C 0.339 176.925 176.600 -0.024 0.000 0.988 70 E CA 0.796 57.185 56.400 -0.020 0.000 0.828 70 E CB 0.375 30.066 29.700 -0.015 0.000 0.763 70 E HN 0.633 nan 8.360 nan 0.000 0.478 71 D N 0.106 120.473 120.400 -0.054 0.000 2.421 71 D HA 0.082 4.735 4.640 0.023 0.000 0.254 71 D C 0.552 176.797 176.300 -0.092 0.000 1.238 71 D CA -0.360 53.610 54.000 -0.050 0.000 0.919 71 D CB 0.943 41.716 40.800 -0.044 0.000 1.152 71 D HN 0.012 nan 8.370 nan 0.000 0.552 72 M N 2.086 121.658 119.600 -0.046 0.000 2.686 72 M HA 0.110 4.604 4.480 0.023 0.000 0.246 72 M C 0.003 176.292 176.300 -0.019 0.000 1.096 72 M CA 1.093 56.368 55.300 -0.042 0.000 1.076 72 M CB 0.129 32.806 32.600 0.129 0.000 1.504 72 M HN 0.255 nan 8.290 nan 0.000 0.524 73 L N 0.076 121.286 121.223 -0.021 0.000 2.556 73 L HA 0.287 4.641 4.340 0.023 0.000 0.226 73 L C 0.999 177.851 176.870 -0.030 0.000 1.089 73 L CA -0.163 54.673 54.840 -0.006 0.000 0.864 73 L CB -0.184 41.880 42.059 0.009 0.000 1.067 73 L HN 0.273 nan 8.230 nan 0.000 0.477 74 K N 2.031 122.395 120.400 -0.060 0.000 2.448 74 K HA -0.049 4.285 4.320 0.023 0.000 0.278 74 K C 0.279 176.841 176.600 -0.063 0.000 1.009 74 K CA 0.023 56.274 56.287 -0.060 0.000 0.995 74 K CB 0.525 32.980 32.500 -0.075 0.000 0.917 74 K HN -0.021 nan 8.250 nan 0.000 0.481 75 Q N 2.603 122.382 119.800 -0.035 0.000 2.274 75 Q HA 0.065 4.419 4.340 0.023 0.000 0.280 75 Q C 0.535 176.517 176.000 -0.031 0.000 1.047 75 Q CA 1.182 56.972 55.803 -0.021 0.000 0.907 75 Q CB 0.319 29.053 28.738 -0.007 0.000 1.171 75 Q HN 0.932 nan 8.270 nan 0.000 0.381 76 G N 2.738 111.525 108.800 -0.021 0.000 2.159 76 G HA2 -0.375 3.599 3.960 0.023 0.000 0.256 76 G HA3 -0.375 3.599 3.960 0.023 0.000 0.256 76 G C 0.762 175.621 174.900 -0.069 0.000 0.977 76 G CA 0.440 45.528 45.100 -0.020 0.000 0.652 76 G HN 0.944 nan 8.290 nan 0.000 0.531 77 A N -0.608 122.115 122.820 -0.161 0.000 1.986 77 A HA 0.060 4.394 4.320 0.023 0.000 0.220 77 A C 1.793 179.133 177.584 -0.407 0.000 1.171 77 A CA 2.198 54.031 52.037 -0.339 0.000 0.640 77 A CB -0.412 18.261 19.000 -0.544 0.000 0.811 77 A HN 0.954 nan 8.150 nan 0.000 0.451 78 Y N -0.817 119.469 120.300 -0.022 0.000 2.458 78 Y HA 0.079 4.629 4.550 0.000 0.000 0.256 78 Y C 1.514 177.398 175.900 -0.026 0.000 1.159 78 Y CA -0.203 57.880 58.100 -0.028 0.000 1.261 78 Y CB 0.153 38.590 38.460 -0.039 0.000 1.119 78 Y HN 0.221 nan 8.280 nan 0.000 0.524 79 D N 0.899 121.350 120.400 0.084 0.000 2.133 79 D HA -0.203 4.450 4.640 0.023 0.000 0.192 79 D C 1.798 178.122 176.300 0.040 0.000 1.001 79 D CA 1.778 55.810 54.000 0.054 0.000 0.844 79 D CB 0.111 40.926 40.800 0.025 0.000 0.944 79 D HN 0.355 nan 8.370 nan 0.000 0.447 80 E N -0.044 120.173 120.200 0.027 0.000 2.060 80 E HA -0.046 4.317 4.350 0.023 0.000 0.189 80 E C 2.511 179.121 176.600 0.017 0.000 0.974 80 E CA 0.593 57.002 56.400 0.015 0.000 0.808 80 E CB -0.536 29.164 29.700 0.001 0.000 0.768 80 E HN 0.379 nan 8.360 nan 0.000 0.453 81 V N -0.282 119.655 119.914 0.037 0.000 2.759 81 V HA -0.043 4.091 4.120 0.023 0.000 0.256 81 V C 2.137 178.240 176.094 0.015 0.000 1.080 81 V CA 1.176 63.495 62.300 0.031 0.000 1.101 81 V CB -0.559 31.307 31.823 0.072 0.000 0.698 81 V HN 0.106 nan 8.190 nan 0.000 0.477 82 I N -0.224 120.365 120.570 0.033 0.000 3.419 82 I HA 0.149 4.333 4.170 0.023 0.000 0.286 82 I C 1.463 177.565 176.117 -0.024 0.000 1.268 82 I CA -0.027 61.262 61.300 -0.019 0.000 1.414 82 I CB -0.047 37.941 38.000 -0.019 0.000 1.074 82 I HN 0.220 nan 8.210 nan 0.000 0.457 83 K N 1.074 121.469 120.400 -0.008 0.000 2.453 83 K HA 0.063 4.397 4.320 0.023 0.000 0.280 83 K C 1.070 177.658 176.600 -0.020 0.000 1.045 83 K CA 1.092 57.373 56.287 -0.009 0.000 1.059 83 K CB 0.009 32.507 32.500 -0.004 0.000 0.901 83 K HN 0.441 nan 8.250 nan 0.000 0.475 84 G N 2.152 110.942 108.800 -0.017 0.000 2.199 84 G HA2 -0.319 3.655 3.960 0.023 0.000 0.254 84 G HA3 -0.319 3.655 3.960 0.023 0.000 0.254 84 G C 0.165 175.047 174.900 -0.030 0.000 0.982 84 G CA 0.065 45.153 45.100 -0.019 0.000 0.632 84 G HN 0.896 nan 8.290 nan 0.000 0.529 85 A N 0.175 122.967 122.820 -0.047 0.000 2.477 85 A HA 0.762 5.096 4.320 0.023 0.000 0.246 85 A C 1.473 179.020 177.584 -0.063 0.000 1.078 85 A CA 1.102 53.097 52.037 -0.071 0.000 0.770 85 A CB 0.747 19.682 19.000 -0.109 0.000 1.011 85 A HN 1.758 nan 8.150 nan 0.000 0.494 86 A N 2.167 124.949 122.820 -0.064 0.000 2.115 86 A HA 0.541 4.875 4.320 0.023 0.000 0.211 86 A C 1.073 178.605 177.584 -0.087 0.000 1.169 86 A CA 0.990 52.999 52.037 -0.048 0.000 0.787 86 A CB -0.070 18.918 19.000 -0.020 0.000 0.858 86 A HN 1.649 nan 8.150 nan 0.000 0.474 87 G N -1.405 107.309 108.800 -0.144 0.000 2.660 87 G HA2 0.532 4.506 3.960 0.023 0.000 0.294 87 G HA3 0.532 4.506 3.960 0.023 0.000 0.294 87 G C -1.652 173.077 174.900 -0.285 0.000 1.369 87 G CA -0.364 44.614 45.100 -0.203 0.000 0.912 87 G HN 0.318 nan 8.290 nan 0.000 0.479 88 V N -0.004 119.660 119.914 -0.417 0.000 2.686 88 V HA 0.771 4.905 4.120 0.023 0.000 0.306 88 V C -0.139 175.505 176.094 -0.750 0.000 1.065 88 V CA -0.743 61.188 62.300 -0.616 0.000 0.894 88 V CB 1.788 33.093 31.823 -0.863 0.000 1.004 88 V HN 1.313 nan 8.190 nan 0.000 0.424 89 A N 2.461 124.954 122.820 -0.545 0.000 2.323 89 A HA 0.656 4.990 4.320 0.023 0.000 0.305 89 A C -0.901 176.482 177.584 -0.335 0.000 1.275 89 A CA -0.421 51.383 52.037 -0.389 0.000 0.804 89 A CB 0.202 19.079 19.000 -0.205 0.000 1.152 89 A HN 1.001 nan 8.150 nan 0.000 0.487 90 H N 3.256 122.061 119.070 -0.441 0.000 2.761 90 H HA 0.540 5.118 4.556 0.037 0.000 0.284 90 H C 0.262 175.553 175.328 -0.062 0.000 1.105 90 H CA -0.505 55.408 56.048 -0.224 0.000 1.352 90 H CB 0.250 29.963 29.762 -0.081 0.000 1.423 90 H HN 0.536 nan 8.280 nan 0.000 0.464 91 I N 2.914 123.245 120.570 -0.398 0.000 3.883 91 I HA 0.257 4.441 4.170 0.023 0.000 0.305 91 I C 0.988 176.922 176.117 -0.305 0.000 1.247 91 I CA -0.076 61.059 61.300 -0.275 0.000 1.350 91 I CB -0.004 37.894 38.000 -0.171 0.000 1.194 91 I HN 0.558 nan 8.210 nan 0.000 0.441 92 A N 1.370 123.978 122.820 -0.354 0.000 2.520 92 A HA 0.419 4.753 4.320 0.023 0.000 0.245 92 A C 0.231 177.715 177.584 -0.167 0.000 1.072 92 A CA 0.718 52.647 52.037 -0.180 0.000 0.761 92 A CB 0.279 19.252 19.000 -0.047 0.000 1.004 92 A HN 0.272 nan 8.150 nan 0.000 0.499 93 S N 0.843 116.516 115.700 -0.044 0.000 2.587 93 S HA 0.438 4.922 4.470 0.023 0.000 0.269 93 S C -0.919 173.697 174.600 0.027 0.000 1.154 93 S CA -0.548 57.656 58.200 0.008 0.000 0.824 93 S CB 1.089 64.294 63.200 0.008 0.000 1.118 93 S HN 0.999 nan 8.310 nan 0.000 0.462 94 V N 3.526 123.459 119.914 0.032 0.000 2.446 94 V HA 0.202 4.336 4.120 0.023 0.000 0.276 94 V C 0.926 177.009 176.094 -0.019 0.000 1.030 94 V CA 0.435 62.743 62.300 0.014 0.000 1.033 94 V CB 0.568 32.400 31.823 0.015 0.000 0.993 94 V HN 0.858 nan 8.190 nan 0.000 0.477 95 V N 1.494 121.350 119.914 -0.097 0.000 2.991 95 V HA 0.280 4.414 4.120 0.023 0.000 0.355 95 V C 1.271 177.181 176.094 -0.307 0.000 1.384 95 V CA 0.604 62.707 62.300 -0.328 0.000 1.171 95 V CB 0.503 32.218 31.823 -0.179 0.000 1.190 95 V HN 0.719 nan 8.190 nan 0.000 0.540 96 S N 0.672 116.286 115.700 -0.143 0.000 2.489 96 S HA 0.111 4.595 4.470 0.023 0.000 0.228 96 S C 0.804 175.478 174.600 0.124 0.000 0.995 96 S CA 0.535 58.749 58.200 0.023 0.000 0.934 96 S CB -0.718 62.509 63.200 0.045 0.000 0.771 96 S HN 0.857 nan 8.310 nan 0.000 0.522 97 F N 1.740 121.721 119.950 0.051 0.000 3.074 97 F HA -0.143 4.400 4.527 0.027 0.000 0.287 97 F C 0.579 176.409 175.800 0.050 0.000 0.932 97 F CA 0.654 58.670 58.000 0.027 0.000 0.995 97 F CB -2.348 36.631 39.000 -0.035 0.000 0.966 97 F HN 0.161 nan 8.300 nan 0.000 0.721 98 S N 0.650 116.450 115.700 0.167 0.000 2.584 98 S HA 0.320 4.804 4.470 0.023 0.000 0.273 98 S C 1.182 175.874 174.600 0.154 0.000 1.311 98 S CA -0.072 58.211 58.200 0.140 0.000 1.034 98 S CB 0.588 63.849 63.200 0.101 0.000 0.939 98 S HN 0.516 nan 8.310 nan 0.000 0.513 99 N N 2.256 121.042 118.700 0.143 0.000 2.383 99 N HA 0.047 4.801 4.740 0.023 0.000 0.192 99 N C -0.561 175.043 175.510 0.157 0.000 1.141 99 N CA -0.388 52.756 53.050 0.157 0.000 0.851 99 N CB 0.125 38.694 38.487 0.137 0.000 0.976 99 N HN 0.195 nan 8.380 nan 0.000 0.465 100 K N 1.337 121.821 120.400 0.140 0.000 2.250 100 K HA -0.003 4.331 4.320 0.023 0.000 0.280 100 K C -0.048 176.659 176.600 0.178 0.000 1.098 100 K CA -0.563 55.813 56.287 0.148 0.000 0.916 100 K CB 0.518 33.086 32.500 0.114 0.000 1.209 100 K HN 0.165 nan 8.250 nan 0.000 0.461 101 Y N 2.633 122.984 120.300 0.084 0.000 2.139 101 Y HA -0.355 4.208 4.550 0.022 0.000 0.282 101 Y C 1.699 177.641 175.900 0.069 0.000 1.179 101 Y CA 2.258 60.408 58.100 0.083 0.000 1.161 101 Y CB 0.088 38.593 38.460 0.075 0.000 0.970 101 Y HN 0.680 nan 8.280 nan 0.000 0.511 102 D N -0.413 120.183 120.400 0.326 0.000 2.144 102 D HA -0.171 4.483 4.640 0.023 0.000 0.199 102 D C 1.591 177.959 176.300 0.115 0.000 0.984 102 D CA 1.720 55.853 54.000 0.221 0.000 0.834 102 D CB -0.073 40.823 40.800 0.160 0.000 0.955 102 D HN 0.591 nan 8.370 nan 0.000 0.465 103 E N -0.991 119.265 120.200 0.093 0.000 2.502 103 E HA 0.018 4.382 4.350 0.023 0.000 0.194 103 E C 1.235 177.857 176.600 0.037 0.000 1.062 103 E CA 0.028 56.465 56.400 0.062 0.000 0.867 103 E CB 0.970 30.709 29.700 0.065 0.000 0.888 103 E HN 0.232 nan 8.360 nan 0.000 0.510 104 V N -0.749 119.170 119.914 0.009 0.000 3.054 104 V HA -0.067 4.067 4.120 0.023 0.000 0.227 104 V C 1.955 177.999 176.094 -0.084 0.000 1.252 104 V CA 0.208 62.494 62.300 -0.023 0.000 1.279 104 V CB 0.197 32.015 31.823 -0.009 0.000 1.118 104 V HN 0.021 nan 8.190 nan 0.000 0.504 105 V N 0.719 120.504 119.914 -0.215 0.000 2.244 105 V HA -0.251 3.883 4.120 0.023 0.000 0.244 105 V C 2.669 178.699 176.094 -0.107 0.000 1.042 105 V CA 2.967 65.095 62.300 -0.286 0.000 1.006 105 V CB -1.082 30.267 31.823 -0.790 0.000 0.641 105 V HN 0.608 nan 8.190 nan 0.000 0.446 106 T N 0.587 115.122 114.554 -0.032 0.000 2.635 106 T HA -0.159 4.204 4.350 0.023 0.000 0.267 106 T C 0.003 174.719 174.700 0.026 0.000 1.040 106 T CA 2.337 64.460 62.100 0.038 0.000 1.156 106 T CB -1.416 67.500 68.868 0.079 0.000 0.863 106 T HN 0.436 nan 8.240 nan 0.000 0.430 107 P HA 0.069 nan 4.420 nan 0.000 0.217 107 P C 1.525 178.848 177.300 0.038 0.000 1.150 107 P CA 1.140 64.260 63.100 0.032 0.000 0.832 107 P CB -0.216 31.504 31.700 0.034 0.000 0.787 108 A N -0.485 122.347 122.820 0.020 0.000 1.877 108 A HA -0.192 4.142 4.320 0.023 0.000 0.216 108 A C 2.186 179.796 177.584 0.043 0.000 1.186 108 A CA 1.563 53.618 52.037 0.031 0.000 0.620 108 A CB -1.603 17.388 19.000 -0.014 0.000 0.822 108 A HN 0.109 nan 8.150 nan 0.000 0.443 109 I N -0.515 120.066 120.570 0.018 0.000 2.202 109 I HA -0.159 4.025 4.170 0.023 0.000 0.242 109 I C 2.743 178.863 176.117 0.006 0.000 1.091 109 I CA 1.059 62.367 61.300 0.014 0.000 1.368 109 I CB -0.745 37.265 38.000 0.016 0.000 1.058 109 I HN 0.394 nan 8.210 nan 0.000 0.410 110 G N 0.649 109.459 108.800 0.017 0.000 2.440 110 G HA2 -0.210 3.764 3.960 0.023 0.000 0.218 110 G HA3 -0.210 3.764 3.960 0.023 0.000 0.218 110 G C 1.717 176.621 174.900 0.006 0.000 1.154 110 G CA 0.903 46.010 45.100 0.010 0.000 0.767 110 G HN 0.502 nan 8.290 nan 0.000 0.552 111 G N -0.042 108.787 108.800 0.048 0.000 2.408 111 G HA2 -0.103 3.870 3.960 0.023 0.000 0.217 111 G HA3 -0.103 3.870 3.960 0.023 0.000 0.217 111 G C 1.837 176.697 174.900 -0.067 0.000 1.150 111 G CA 1.698 46.849 45.100 0.085 0.000 0.776 111 G HN 0.388 nan 8.290 nan 0.000 0.542 112 T N 1.367 115.905 114.554 -0.026 0.000 2.737 112 T HA -0.012 4.351 4.350 0.023 0.000 0.265 112 T C 2.414 176.941 174.700 -0.288 0.000 1.038 112 T CA 0.839 62.845 62.100 -0.156 0.000 1.144 112 T CB -0.200 68.665 68.868 -0.005 0.000 0.866 112 T HN 0.140 nan 8.240 nan 0.000 0.434 113 L N 1.073 122.166 121.223 -0.216 0.000 2.141 113 L HA -0.048 4.305 4.340 0.023 0.000 0.209 113 L C 2.601 179.301 176.870 -0.282 0.000 1.094 113 L CA 0.856 55.516 54.840 -0.301 0.000 0.763 113 L CB -0.551 41.407 42.059 -0.168 0.000 0.908 113 L HN 0.221 nan 8.230 nan 0.000 0.437 114 N N 0.463 119.073 118.700 -0.150 0.000 2.166 114 N HA -0.153 4.601 4.740 0.023 0.000 0.186 114 N C 1.771 177.255 175.510 -0.042 0.000 1.019 114 N CA 1.542 54.564 53.050 -0.047 0.000 0.856 114 N CB 0.004 38.518 38.487 0.045 0.000 0.993 114 N HN 0.286 nan 8.380 nan 0.000 0.426 115 A N 0.201 122.908 122.820 -0.189 0.000 1.897 115 A HA 0.025 4.359 4.320 0.023 0.000 0.215 115 A C 2.326 179.782 177.584 -0.213 0.000 1.181 115 A CA 0.753 52.592 52.037 -0.329 0.000 0.620 115 A CB -0.649 17.986 19.000 -0.607 0.000 0.821 115 A HN 0.325 nan 8.150 nan 0.000 0.443 116 L N -0.968 120.010 121.223 -0.409 0.000 2.093 116 L HA -0.159 4.195 4.340 0.023 0.000 0.208 116 L C 2.860 179.440 176.870 -0.484 0.000 1.085 116 L CA 1.202 55.642 54.840 -0.666 0.000 0.755 116 L CB -0.401 41.011 42.059 -1.079 0.000 0.904 116 L HN 0.344 nan 8.230 nan 0.000 0.435 117 R N -0.287 119.949 120.500 -0.440 0.000 2.092 117 R HA -0.113 4.241 4.340 0.023 0.000 0.231 117 R C 2.401 178.703 176.300 0.005 0.000 1.119 117 R CA 1.234 57.254 56.100 -0.134 0.000 0.970 117 R CB -0.426 29.835 30.300 -0.065 0.000 0.864 117 R HN 0.348 nan 8.270 nan 0.000 0.440 118 A N 1.332 124.139 122.820 -0.023 0.000 1.902 118 A HA -0.117 4.217 4.320 0.023 0.000 0.217 118 A C 2.376 179.960 177.584 0.000 0.000 1.181 118 A CA 1.711 53.761 52.037 0.021 0.000 0.623 118 A CB -0.573 18.453 19.000 0.043 0.000 0.818 118 A HN 0.386 nan 8.150 nan 0.000 0.443 119 A N -0.178 122.607 122.820 -0.059 0.000 1.902 119 A HA 0.174 4.507 4.320 0.023 0.000 0.217 119 A C 2.480 180.126 177.584 0.104 0.000 1.181 119 A CA 2.012 53.978 52.037 -0.119 0.000 0.623 119 A CB -0.976 17.769 19.000 -0.425 0.000 0.818 119 A HN 1.083 nan 8.150 nan 0.000 0.443 120 A N -0.400 122.605 122.820 0.307 0.000 1.972 120 A HA 0.220 4.554 4.320 0.023 0.000 0.219 120 A C 2.242 179.964 177.584 0.230 0.000 1.169 120 A CA 1.788 54.078 52.037 0.422 0.000 0.635 120 A CB -0.670 18.615 19.000 0.476 0.000 0.810 120 A HN 1.080 nan 8.150 nan 0.000 0.446 121 A N -1.210 121.705 122.820 0.159 0.000 2.251 121 A HA 0.311 4.645 4.320 0.023 0.000 0.209 121 A C 0.764 178.406 177.584 0.096 0.000 1.187 121 A CA 0.883 52.988 52.037 0.113 0.000 0.823 121 A CB -0.227 18.826 19.000 0.088 0.000 0.846 121 A HN 0.244 nan 8.150 nan 0.000 0.486 122 T N 1.272 115.885 114.554 0.098 0.000 2.963 122 T HA 0.358 4.722 4.350 0.023 0.000 0.343 122 T C -2.167 172.590 174.700 0.094 0.000 1.146 122 T CA -1.010 61.132 62.100 0.070 0.000 1.016 122 T CB 1.502 70.387 68.868 0.028 0.000 1.046 122 T HN 0.007 nan 8.240 nan 0.000 0.496 123 P HA -0.201 nan 4.420 nan 0.000 0.217 123 P C 1.837 179.187 177.300 0.084 0.000 1.148 123 P CA 1.075 64.240 63.100 0.108 0.000 0.834 123 P CB 0.099 31.844 31.700 0.075 0.000 0.783 124 S N -1.737 113.994 115.700 0.051 0.000 2.447 124 S HA -0.055 4.429 4.470 0.023 0.000 0.233 124 S C 0.933 175.550 174.600 0.029 0.000 1.006 124 S CA 0.418 58.637 58.200 0.031 0.000 0.957 124 S CB -1.338 61.868 63.200 0.011 0.000 0.773 124 S HN -0.089 nan 8.310 nan 0.000 0.507 125 V N 2.921 122.853 119.914 0.030 0.000 2.439 125 V HA 0.225 4.359 4.120 0.023 0.000 0.271 125 V C 0.894 177.044 176.094 0.094 0.000 1.040 125 V CA -0.012 62.287 62.300 -0.002 0.000 1.002 125 V CB 0.928 32.694 31.823 -0.095 0.000 1.000 125 V HN 0.327 nan 8.190 nan 0.000 0.477 126 K N 3.662 124.110 120.400 0.080 0.000 2.391 126 K HA 0.325 4.659 4.320 0.023 0.000 0.197 126 K C 0.525 177.235 176.600 0.183 0.000 1.087 126 K CA 0.122 56.501 56.287 0.153 0.000 1.012 126 K CB 0.692 33.247 32.500 0.092 0.000 0.925 126 K HN 0.391 nan 8.250 nan 0.000 0.547 127 R N -0.066 120.488 120.500 0.091 0.000 2.673 127 R HA 0.380 4.734 4.340 0.023 0.000 0.281 127 R C -1.529 174.791 176.300 0.033 0.000 0.991 127 R CA -0.682 55.478 56.100 0.099 0.000 0.896 127 R CB 1.467 31.775 30.300 0.013 0.000 1.201 127 R HN -0.092 nan 8.270 nan 0.000 0.457 128 F N 1.877 121.792 119.950 -0.059 0.000 2.557 128 F HA 0.444 4.980 4.527 0.016 0.000 0.316 128 F C -1.253 174.498 175.800 -0.082 0.000 1.141 128 F CA -0.861 57.036 58.000 -0.172 0.000 0.922 128 F CB 1.633 40.428 39.000 -0.342 0.000 1.194 128 F HN 0.140 nan 8.300 nan 0.000 0.443 129 V N 7.892 127.799 119.914 -0.011 0.000 2.487 129 V HA 0.646 4.780 4.120 0.023 0.000 0.298 129 V C -1.754 174.393 176.094 0.087 0.000 1.028 129 V CA -0.689 61.645 62.300 0.057 0.000 0.860 129 V CB 1.649 33.448 31.823 -0.040 0.000 0.991 129 V HN 0.724 nan 8.190 nan 0.000 0.427 130 L N 6.041 127.358 121.223 0.158 0.000 2.307 130 L HA 0.648 5.001 4.340 0.023 0.000 0.284 130 L C 0.287 177.204 176.870 0.077 0.000 1.023 130 L CA 0.486 55.430 54.840 0.174 0.000 0.810 130 L CB 1.974 44.113 42.059 0.133 0.000 1.231 130 L HN 0.731 nan 8.230 nan 0.000 0.423 131 T N 3.944 118.558 114.554 0.101 0.000 2.739 131 T HA 0.296 4.660 4.350 0.023 0.000 0.298 131 T C 0.373 175.112 174.700 0.065 0.000 0.929 131 T CA 0.029 62.202 62.100 0.123 0.000 1.014 131 T CB 0.684 69.650 68.868 0.163 0.000 0.914 131 T HN 0.746 nan 8.240 nan 0.000 0.509 132 S N 2.791 118.520 115.700 0.048 0.000 2.626 132 S HA 0.825 5.308 4.470 0.023 0.000 0.243 132 S C 0.089 174.715 174.600 0.044 0.000 1.116 132 S CA -0.448 57.778 58.200 0.043 0.000 1.089 132 S CB 1.049 64.280 63.200 0.051 0.000 1.180 132 S HN 0.684 nan 8.310 nan 0.000 0.523 133 S N -1.346 114.377 115.700 0.039 0.000 2.578 133 S HA 0.324 4.808 4.470 0.023 0.000 0.272 133 S C 0.518 175.170 174.600 0.087 0.000 1.145 133 S CA 0.262 58.504 58.200 0.069 0.000 0.835 133 S CB 0.563 63.819 63.200 0.094 0.000 1.104 133 S HN 0.900 nan 8.310 nan 0.000 0.458 134 T N 0.434 115.056 114.554 0.113 0.000 2.977 134 T HA -0.074 4.290 4.350 0.023 0.000 0.271 134 T C 1.920 176.715 174.700 0.158 0.000 1.105 134 T CA 1.670 63.873 62.100 0.172 0.000 1.116 134 T CB -1.111 67.804 68.868 0.079 0.000 0.878 134 T HN 1.249 nan 8.240 nan 0.000 0.509 135 V N -0.678 119.308 119.914 0.120 0.000 3.305 135 V HA 0.074 4.208 4.120 0.023 0.000 0.269 135 V C 2.086 178.225 176.094 0.075 0.000 1.157 135 V CA 1.187 63.538 62.300 0.086 0.000 1.157 135 V CB -1.047 30.825 31.823 0.082 0.000 0.772 135 V HN 0.401 nan 8.190 nan 0.000 0.498 136 S N 0.304 116.049 115.700 0.075 0.000 2.562 136 S HA 0.433 4.917 4.470 0.023 0.000 0.221 136 S C 1.850 176.492 174.600 0.069 0.000 0.975 136 S CA 0.950 59.212 58.200 0.105 0.000 0.918 136 S CB 0.306 63.555 63.200 0.081 0.000 0.772 136 S HN 0.891 nan 8.310 nan 0.000 0.531 137 A N 0.800 123.660 122.820 0.066 0.000 1.999 137 A HA 0.677 5.011 4.320 0.023 0.000 0.200 137 A C 0.482 178.108 177.584 0.069 0.000 1.363 137 A CA 0.060 52.117 52.037 0.033 0.000 0.844 137 A CB 0.206 19.260 19.000 0.090 0.000 0.954 137 A HN 0.496 nan 8.150 nan 0.000 0.481 138 L N -3.352 117.922 121.223 0.086 0.000 3.020 138 L HA 0.594 4.948 4.340 0.023 0.000 0.273 138 L C -2.111 174.784 176.870 0.041 0.000 1.018 138 L CA -1.137 53.751 54.840 0.079 0.000 0.950 138 L CB 1.074 43.149 42.059 0.026 0.000 1.510 138 L HN -0.070 nan 8.230 nan 0.000 0.404 139 I N 1.733 122.295 120.570 -0.014 0.000 2.377 139 I HA 0.486 4.670 4.170 0.023 0.000 0.293 139 I C -2.109 173.991 176.117 -0.028 0.000 0.987 139 I CA -2.234 58.976 61.300 -0.150 0.000 1.185 139 I CB 1.231 38.887 38.000 -0.573 0.000 1.341 139 I HN 0.533 nan 8.210 nan 0.000 0.455 140 P HA 0.023 nan 4.420 nan 0.000 0.263 140 P C -0.941 176.368 177.300 0.015 0.000 1.175 140 P CA 0.238 63.349 63.100 0.019 0.000 0.761 140 P CB 0.285 31.991 31.700 0.010 0.000 0.794 141 K N 4.246 124.659 120.400 0.022 0.000 2.579 141 K HA 0.336 4.670 4.320 0.023 0.000 0.225 141 K C -2.560 174.044 176.600 0.007 0.000 0.992 141 K CA -1.848 54.456 56.287 0.030 0.000 1.018 141 K CB 1.047 33.575 32.500 0.048 0.000 1.249 141 K HN 0.280 nan 8.250 nan 0.000 0.489 142 P HA -0.029 nan 4.420 nan 0.000 0.262 142 P C -0.356 176.934 177.300 -0.016 0.000 1.182 142 P CA 0.308 63.390 63.100 -0.029 0.000 0.761 142 P CB 0.396 32.070 31.700 -0.043 0.000 0.795 143 N N -0.634 118.052 118.700 -0.023 0.000 2.863 143 N HA -0.139 4.615 4.740 0.023 0.000 0.245 143 N C -0.521 174.986 175.510 -0.005 0.000 1.001 143 N CA 0.709 53.750 53.050 -0.015 0.000 0.901 143 N CB -1.859 36.620 38.487 -0.013 0.000 1.124 143 N HN 0.179 nan 8.380 nan 0.000 0.582 144 V N 1.427 121.341 119.914 -0.001 0.000 2.461 144 V HA 0.141 4.275 4.120 0.023 0.000 0.275 144 V C 0.945 177.040 176.094 0.002 0.000 1.047 144 V CA -0.262 62.041 62.300 0.005 0.000 0.955 144 V CB 1.401 33.232 31.823 0.013 0.000 0.988 144 V HN 0.070 nan 8.190 nan 0.000 0.471 145 E N 2.775 122.976 120.200 0.002 0.000 2.314 145 E HA 0.550 4.914 4.350 0.023 0.000 0.262 145 E C 1.074 177.676 176.600 0.002 0.000 1.093 145 E CA 0.154 56.554 56.400 0.001 0.000 0.908 145 E CB 1.076 30.776 29.700 -0.000 0.000 1.091 145 E HN 0.950 nan 8.360 nan 0.000 0.425 146 G N 1.172 109.973 108.800 0.002 0.000 2.143 146 G HA2 -0.263 3.711 3.960 0.023 0.000 0.249 146 G HA3 -0.263 3.711 3.960 0.023 0.000 0.249 146 G C 0.042 174.948 174.900 0.010 0.000 0.981 146 G CA -0.156 44.947 45.100 0.005 0.000 0.665 146 G HN 0.399 nan 8.290 nan 0.000 0.528 147 I N 0.540 121.108 120.570 -0.003 0.000 2.307 147 I HA 0.473 4.657 4.170 0.023 0.000 0.289 147 I C -0.264 175.832 176.117 -0.035 0.000 1.021 147 I CA -1.051 60.227 61.300 -0.037 0.000 1.224 147 I CB 1.033 38.984 38.000 -0.081 0.000 1.376 147 I HN 0.116 nan 8.210 nan 0.000 0.470 148 Y N 7.921 128.108 120.300 -0.189 0.000 2.326 148 Y HA 0.489 5.053 4.550 0.024 0.000 0.329 148 Y C -1.455 174.280 175.900 -0.276 0.000 0.973 148 Y CA -1.155 56.808 58.100 -0.229 0.000 1.162 148 Y CB 1.072 39.456 38.460 -0.125 0.000 1.147 148 Y HN 0.276 nan 8.280 nan 0.000 0.456 149 L N 6.963 127.624 121.223 -0.936 0.000 2.282 149 L HA 0.387 4.741 4.340 0.023 0.000 0.288 149 L C -0.312 176.085 176.870 -0.788 0.000 1.033 149 L CA -0.447 53.895 54.840 -0.829 0.000 0.807 149 L CB 0.770 42.185 42.059 -1.073 0.000 1.209 149 L HN 0.805 nan 8.230 nan 0.000 0.423 150 D N 0.674 120.832 120.400 -0.404 0.000 2.727 150 D HA 0.220 4.874 4.640 0.023 0.000 0.264 150 D C 0.341 176.647 176.300 0.010 0.000 1.101 150 D CA -0.616 53.286 54.000 -0.162 0.000 1.122 150 D CB 0.667 41.361 40.800 -0.176 0.000 1.390 150 D HN 0.393 nan 8.370 nan 0.000 0.606 151 E N -0.969 119.199 120.200 -0.053 0.000 2.515 151 E HA -0.036 4.328 4.350 0.023 0.000 0.201 151 E C 0.663 177.146 176.600 -0.194 0.000 1.071 151 E CA 0.574 56.865 56.400 -0.182 0.000 0.880 151 E CB -0.003 29.592 29.700 -0.175 0.000 0.828 151 E HN 0.293 nan 8.360 nan 0.000 0.540 152 K N 0.217 120.552 120.400 -0.109 0.000 2.358 152 K HA 0.165 4.499 4.320 0.023 0.000 0.200 152 K C -0.079 176.510 176.600 -0.018 0.000 1.030 152 K CA -0.110 56.177 56.287 -0.000 0.000 1.097 152 K CB 1.038 33.568 32.500 0.049 0.000 0.862 152 K HN -0.136 nan 8.250 nan 0.000 0.534 153 S N 1.064 116.645 115.700 -0.198 0.000 2.474 153 S HA 0.246 4.730 4.470 0.023 0.000 0.276 153 S C -0.992 173.383 174.600 -0.375 0.000 1.227 153 S CA -0.414 57.688 58.200 -0.164 0.000 1.050 153 S CB 0.236 63.347 63.200 -0.148 0.000 0.939 153 S HN 0.163 nan 8.310 nan 0.000 0.490 154 W N 1.938 123.272 121.300 0.056 0.000 2.785 154 W HA 0.377 5.051 4.660 0.023 0.000 0.333 154 W C 0.363 176.935 176.519 0.089 0.000 1.062 154 W CA -0.796 56.594 57.345 0.076 0.000 1.233 154 W CB 0.879 30.376 29.460 0.062 0.000 1.413 154 W HN 0.421 nan 8.180 nan 0.000 0.489 155 N N 3.212 122.122 118.700 0.351 0.000 3.254 155 N HA 0.069 4.823 4.740 0.023 0.000 0.308 155 N C 0.807 176.492 175.510 0.292 0.000 1.281 155 N CA 0.241 53.462 53.050 0.286 0.000 1.212 155 N CB -0.029 38.614 38.487 0.259 0.000 1.478 155 N HN 0.533 nan 8.380 nan 0.000 0.548 156 L N 0.157 121.533 121.223 0.255 0.000 2.131 156 L HA -0.172 4.182 4.340 0.023 0.000 0.210 156 L C 2.215 179.178 176.870 0.155 0.000 1.092 156 L CA 1.141 56.093 54.840 0.186 0.000 0.759 156 L CB -0.269 41.875 42.059 0.142 0.000 0.903 156 L HN 0.506 nan 8.230 nan 0.000 0.435 157 E N 0.605 120.900 120.200 0.160 0.000 2.204 157 E HA -0.211 4.153 4.350 0.023 0.000 0.195 157 E C 2.123 178.771 176.600 0.080 0.000 0.990 157 E CA 1.382 57.832 56.400 0.084 0.000 0.821 157 E CB -0.224 29.511 29.700 0.058 0.000 0.750 157 E HN 0.506 nan 8.360 nan 0.000 0.477 158 S N 1.146 117.029 115.700 0.304 0.000 2.402 158 S HA -0.129 4.355 4.470 0.023 0.000 0.229 158 S C 2.069 176.841 174.600 0.287 0.000 1.021 158 S CA 0.914 59.394 58.200 0.466 0.000 0.974 158 S CB -0.623 62.923 63.200 0.576 0.000 0.800 158 S HN 0.357 nan 8.310 nan 0.000 0.484 159 I N 2.196 122.898 120.570 0.220 0.000 2.226 159 I HA -0.179 4.005 4.170 0.023 0.000 0.245 159 I C 2.622 178.838 176.117 0.165 0.000 1.100 159 I CA 2.019 63.447 61.300 0.213 0.000 1.374 159 I CB -0.544 37.555 38.000 0.164 0.000 1.057 159 I HN 0.380 nan 8.210 nan 0.000 0.413 160 D N 0.989 121.434 120.400 0.075 0.000 2.103 160 D HA -0.153 4.500 4.640 0.023 0.000 0.199 160 D C 2.147 178.431 176.300 -0.026 0.000 0.978 160 D CA 1.339 55.345 54.000 0.010 0.000 0.829 160 D CB 0.098 40.883 40.800 -0.026 0.000 0.981 160 D HN 0.127 nan 8.370 nan 0.000 0.464 161 K N 0.205 120.539 120.400 -0.109 0.000 2.147 161 K HA -0.028 4.306 4.320 0.023 0.000 0.205 161 K C 2.126 178.707 176.600 -0.031 0.000 1.049 161 K CA 1.023 57.170 56.287 -0.234 0.000 0.936 161 K CB -0.177 31.878 32.500 -0.742 0.000 0.722 161 K HN 0.135 nan 8.250 nan 0.000 0.446 162 A N 2.249 125.160 122.820 0.152 0.000 2.186 162 A HA -0.176 4.158 4.320 0.023 0.000 0.219 162 A C 1.547 179.303 177.584 0.287 0.000 1.159 162 A CA 1.498 53.721 52.037 0.311 0.000 0.680 162 A CB -0.304 18.946 19.000 0.417 0.000 0.787 162 A HN 0.471 nan 8.150 nan 0.000 0.467 163 K N -2.343 118.137 120.400 0.133 0.000 2.553 163 K HA 0.092 4.426 4.320 0.023 0.000 0.205 163 K C 0.776 177.373 176.600 -0.006 0.000 1.168 163 K CA 0.760 57.069 56.287 0.037 0.000 1.043 163 K CB -0.046 32.379 32.500 -0.125 0.000 0.967 163 K HN 0.277 nan 8.250 nan 0.000 0.585 164 T N -1.508 113.040 114.554 -0.010 0.000 2.999 164 T HA 0.295 4.659 4.350 0.023 0.000 0.247 164 T C 0.770 175.453 174.700 -0.027 0.000 1.012 164 T CA -0.379 61.702 62.100 -0.031 0.000 1.048 164 T CB -0.093 68.743 68.868 -0.054 0.000 1.020 164 T HN 0.009 nan 8.240 nan 0.000 0.478 165 L N 4.095 125.300 121.223 -0.030 0.000 2.453 165 L HA 0.309 4.663 4.340 0.023 0.000 0.272 165 L C -1.833 175.052 176.870 0.024 0.000 1.182 165 L CA -1.924 52.905 54.840 -0.018 0.000 0.858 165 L CB 0.291 42.336 42.059 -0.024 0.000 1.120 165 L HN 0.185 nan 8.230 nan 0.000 0.474 166 P HA 0.039 nan 4.420 nan 0.000 0.272 166 P C -0.202 177.131 177.300 0.055 0.000 1.230 166 P CA -0.314 62.806 63.100 0.034 0.000 0.788 166 P CB 0.696 32.411 31.700 0.025 0.000 0.949 167 E N 0.356 120.590 120.200 0.056 0.000 2.409 167 E HA -0.108 4.256 4.350 0.023 0.000 0.198 167 E C 1.720 178.358 176.600 0.063 0.000 1.024 167 E CA 1.155 57.596 56.400 0.069 0.000 0.861 167 E CB -0.143 29.594 29.700 0.062 0.000 0.788 167 E HN 0.519 nan 8.360 nan 0.000 0.521 168 S N 0.633 116.364 115.700 0.051 0.000 2.461 168 S HA -0.105 4.379 4.470 0.023 0.000 0.228 168 S C 0.921 175.554 174.600 0.054 0.000 1.005 168 S CA 0.072 58.299 58.200 0.045 0.000 0.942 168 S CB 0.037 63.258 63.200 0.034 0.000 0.776 168 S HN 0.055 nan 8.310 nan 0.000 0.514 169 D N 3.901 124.342 120.400 0.069 0.000 2.382 169 D HA 0.132 4.786 4.640 0.023 0.000 0.259 169 D C -1.247 175.116 176.300 0.104 0.000 1.224 169 D CA -1.914 52.139 54.000 0.088 0.000 0.894 169 D CB 1.421 42.284 40.800 0.105 0.000 1.127 169 D HN 0.123 nan 8.370 nan 0.000 0.487 170 P HA -0.140 nan 4.420 nan 0.000 0.226 170 P C 0.616 177.966 177.300 0.083 0.000 1.146 170 P CA 0.858 63.997 63.100 0.065 0.000 0.773 170 P CB 0.473 32.197 31.700 0.040 0.000 0.772 171 Q N -0.548 119.346 119.800 0.157 0.000 2.319 171 Q HA 0.050 4.404 4.340 0.023 0.000 0.202 171 Q C 1.868 178.066 176.000 0.331 0.000 0.896 171 Q CA 0.146 56.070 55.803 0.201 0.000 0.942 171 Q CB 0.171 29.095 28.738 0.309 0.000 1.083 171 Q HN 0.150 nan 8.270 nan 0.000 0.510 172 K N 1.962 122.532 120.400 0.284 0.000 2.015 172 K HA -0.197 4.137 4.320 0.023 0.000 0.216 172 K C 2.032 178.808 176.600 0.293 0.000 1.052 172 K CA 2.482 58.945 56.287 0.293 0.000 0.937 172 K CB -0.483 32.130 32.500 0.188 0.000 0.719 172 K HN 0.191 nan 8.250 nan 0.000 0.446 173 S N 0.148 115.981 115.700 0.222 0.000 2.399 173 S HA -0.147 4.337 4.470 0.023 0.000 0.231 173 S C 1.941 176.730 174.600 0.315 0.000 1.022 173 S CA 1.159 59.511 58.200 0.252 0.000 0.983 173 S CB -0.558 62.779 63.200 0.227 0.000 0.803 173 S HN 0.338 nan 8.310 nan 0.000 0.480 174 L N 0.237 121.590 121.223 0.218 0.000 2.056 174 L HA 0.248 4.601 4.340 0.023 0.000 0.207 174 L C 2.093 179.039 176.870 0.127 0.000 1.078 174 L CA 1.370 56.305 54.840 0.158 0.000 0.749 174 L CB -0.966 41.043 42.059 -0.083 0.000 0.901 174 L HN 0.389 nan 8.230 nan 0.000 0.433 175 W N -1.274 120.151 121.300 0.207 0.000 2.402 175 W HA -0.082 4.591 4.660 0.022 0.000 0.286 175 W C 2.445 179.064 176.519 0.167 0.000 1.221 175 W CA 1.135 58.585 57.345 0.174 0.000 1.257 175 W CB -0.361 29.183 29.460 0.140 0.000 1.120 175 W HN -0.099 nan 8.180 nan 0.000 0.551 176 V N -0.339 119.805 119.914 0.382 0.000 2.358 176 V HA -0.345 3.789 4.120 0.023 0.000 0.246 176 V C 1.801 177.995 176.094 0.166 0.000 1.047 176 V CA 1.996 64.442 62.300 0.243 0.000 1.035 176 V CB -1.162 30.791 31.823 0.218 0.000 0.658 176 V HN 0.299 nan 8.190 nan 0.000 0.452 177 Y N 1.368 121.729 120.300 0.102 0.000 2.181 177 Y HA -0.201 4.363 4.550 0.023 0.000 0.288 177 Y C 2.395 178.329 175.900 0.057 0.000 1.146 177 Y CA 1.737 59.859 58.100 0.037 0.000 1.164 177 Y CB -0.374 38.127 38.460 0.068 0.000 0.982 177 Y HN 0.152 nan 8.280 nan 0.000 0.515 178 A N 0.827 123.670 122.820 0.039 0.000 1.902 178 A HA -0.169 4.164 4.320 0.023 0.000 0.217 178 A C 2.390 179.980 177.584 0.011 0.000 1.181 178 A CA 1.935 53.950 52.037 -0.036 0.000 0.623 178 A CB -1.538 17.498 19.000 0.059 0.000 0.818 178 A HN 0.655 nan 8.150 nan 0.000 0.443 179 A N 0.261 123.139 122.820 0.097 0.000 1.933 179 A HA -0.099 4.235 4.320 0.023 0.000 0.218 179 A C 2.533 180.094 177.584 -0.038 0.000 1.175 179 A CA 2.386 54.474 52.037 0.085 0.000 0.628 179 A CB -0.989 18.081 19.000 0.117 0.000 0.814 179 A HN 1.034 nan 8.150 nan 0.000 0.444 180 S N -0.194 115.427 115.700 -0.132 0.000 2.368 180 S HA -0.187 4.297 4.470 0.023 0.000 0.225 180 S C 1.922 176.447 174.600 -0.125 0.000 1.030 180 S CA 1.454 59.559 58.200 -0.159 0.000 0.999 180 S CB -0.278 62.823 63.200 -0.164 0.000 0.844 180 S HN 0.436 nan 8.310 nan 0.000 0.459 181 K N 1.199 121.473 120.400 -0.211 0.000 2.025 181 K HA 0.034 4.368 4.320 0.023 0.000 0.207 181 K C 2.463 179.084 176.600 0.035 0.000 1.049 181 K CA 1.685 57.884 56.287 -0.147 0.000 0.933 181 K CB -1.527 30.800 32.500 -0.289 0.000 0.714 181 K HN 0.520 nan 8.250 nan 0.000 0.438 182 T N 1.889 116.494 114.554 0.085 0.000 2.674 182 T HA -0.131 4.233 4.350 0.023 0.000 0.265 182 T C 1.800 176.629 174.700 0.214 0.000 1.039 182 T CA 1.492 63.744 62.100 0.253 0.000 1.150 182 T CB -0.149 68.876 68.868 0.260 0.000 0.864 182 T HN 0.366 nan 8.240 nan 0.000 0.427 183 E N 0.934 121.198 120.200 0.106 0.000 2.106 183 E HA -0.032 4.332 4.350 0.023 0.000 0.192 183 E C 2.549 179.181 176.600 0.053 0.000 0.984 183 E CA 0.848 57.286 56.400 0.064 0.000 0.806 183 E CB -0.201 29.528 29.700 0.049 0.000 0.750 183 E HN 0.476 nan 8.360 nan 0.000 0.458 184 A N 1.448 124.299 122.820 0.050 0.000 1.902 184 A HA -0.239 4.095 4.320 0.023 0.000 0.217 184 A C 2.059 179.680 177.584 0.063 0.000 1.181 184 A CA 1.448 53.510 52.037 0.042 0.000 0.623 184 A CB -0.367 18.654 19.000 0.035 0.000 0.818 184 A HN 0.190 nan 8.150 nan 0.000 0.443 185 E N -0.293 119.998 120.200 0.151 0.000 2.072 185 E HA -0.122 4.242 4.350 0.023 0.000 0.191 185 E C 1.983 178.739 176.600 0.260 0.000 0.985 185 E CA 0.813 57.353 56.400 0.235 0.000 0.801 185 E CB -0.166 29.822 29.700 0.480 0.000 0.750 185 E HN 0.627 nan 8.360 nan 0.000 0.452 186 L N 0.374 121.687 121.223 0.149 0.000 2.042 186 L HA -0.204 4.150 4.340 0.023 0.000 0.210 186 L C 2.636 179.514 176.870 0.012 0.000 1.076 186 L CA 1.184 55.973 54.840 -0.085 0.000 0.749 186 L CB -0.452 41.445 42.059 -0.270 0.000 0.893 186 L HN 0.191 nan 8.230 nan 0.000 0.432 187 A N -0.174 122.653 122.820 0.011 0.000 1.933 187 A HA -0.179 4.155 4.320 0.023 0.000 0.218 187 A C 2.512 180.102 177.584 0.011 0.000 1.175 187 A CA 1.720 53.765 52.037 0.015 0.000 0.628 187 A CB -0.641 18.362 19.000 0.005 0.000 0.814 187 A HN 0.427 nan 8.150 nan 0.000 0.444 188 A N -1.103 121.675 122.820 -0.071 0.000 1.877 188 A HA -0.150 4.184 4.320 0.023 0.000 0.216 188 A C 2.009 179.495 177.584 -0.163 0.000 1.186 188 A CA 1.357 53.266 52.037 -0.212 0.000 0.620 188 A CB -0.971 17.785 19.000 -0.406 0.000 0.822 188 A HN 0.753 nan 8.150 nan 0.000 0.443 189 W N 0.009 121.339 121.300 0.050 0.000 2.388 189 W HA -0.068 4.611 4.660 0.032 0.000 0.294 189 W C 2.341 178.860 176.519 -0.000 0.000 1.212 189 W CA 1.299 58.664 57.345 0.034 0.000 1.271 189 W CB 0.053 29.541 29.460 0.046 0.000 1.126 189 W HN 0.297 nan 8.180 nan 0.000 0.535 190 K N 0.249 120.761 120.400 0.185 0.000 2.057 190 K HA -0.228 4.106 4.320 0.023 0.000 0.207 190 K C 1.993 178.629 176.600 0.060 0.000 1.049 190 K CA 1.517 57.855 56.287 0.085 0.000 0.931 190 K CB -0.623 31.903 32.500 0.043 0.000 0.714 190 K HN 0.155 nan 8.250 nan 0.000 0.440 191 F N 1.437 121.353 119.950 -0.057 0.000 2.134 191 F HA -0.229 4.308 4.527 0.017 0.000 0.299 191 F C 2.018 177.749 175.800 -0.115 0.000 1.097 191 F CA 1.343 59.288 58.000 -0.092 0.000 1.264 191 F CB -0.038 38.888 39.000 -0.123 0.000 1.001 191 F HN 0.008 nan 8.300 nan 0.000 0.479 192 M N 0.269 119.886 119.600 0.028 0.000 2.117 192 M HA -0.197 4.297 4.480 0.023 0.000 0.262 192 M C 1.798 178.008 176.300 -0.150 0.000 1.065 192 M CA 1.529 56.771 55.300 -0.097 0.000 1.114 192 M CB -1.384 31.233 32.600 0.029 0.000 1.361 192 M HN 0.153 nan 8.290 nan 0.000 0.408 193 D N 0.057 120.422 120.400 -0.057 0.000 2.183 193 D HA -0.108 4.546 4.640 0.023 0.000 0.203 193 D C 1.964 178.182 176.300 -0.135 0.000 0.969 193 D CA 1.000 54.959 54.000 -0.069 0.000 0.842 193 D CB -0.096 40.695 40.800 -0.014 0.000 0.957 193 D HN 0.509 nan 8.370 nan 0.000 0.484 194 E N 0.249 120.337 120.200 -0.186 0.000 2.086 194 E HA 0.006 4.369 4.350 0.023 0.000 0.190 194 E C 1.700 178.120 176.600 -0.299 0.000 0.975 194 E CA 0.385 56.658 56.400 -0.210 0.000 0.813 194 E CB 0.172 29.758 29.700 -0.190 0.000 0.768 194 E HN 0.201 nan 8.360 nan 0.000 0.457 195 N N 0.673 119.076 118.700 -0.496 0.000 2.405 195 N HA -0.006 4.748 4.740 0.023 0.000 0.175 195 N C -0.383 174.869 175.510 -0.429 0.000 1.051 195 N CA 0.250 52.971 53.050 -0.547 0.000 0.899 195 N CB 0.367 38.255 38.487 -0.998 0.000 1.000 195 N HN -0.005 nan 8.380 nan 0.000 0.451 196 K N 1.183 121.346 120.400 -0.395 0.000 3.451 196 K HA -0.127 4.207 4.320 0.023 0.000 0.273 196 K C -2.421 173.928 176.600 -0.419 0.000 0.944 196 K CA 0.065 56.157 56.287 -0.325 0.000 0.734 196 K CB -1.108 31.259 32.500 -0.222 0.000 1.437 196 K HN 0.376 nan 8.250 nan 0.000 0.454 197 P HA -0.009 nan 4.420 nan 0.000 0.273 197 P C -0.172 176.818 177.300 -0.516 0.000 1.250 197 P CA -0.051 62.721 63.100 -0.546 0.000 0.793 197 P CB 0.445 31.828 31.700 -0.528 0.000 1.011 198 H N 0.766 119.782 119.070 -0.091 0.000 2.820 198 H HA 0.242 4.813 4.556 0.025 0.000 0.291 198 H C 0.038 175.440 175.328 0.122 0.000 1.412 198 H CA 0.118 56.166 56.048 0.000 0.000 1.176 198 H CB -1.424 28.370 29.762 0.053 0.000 1.467 198 H HN 0.331 nan 8.280 nan 0.000 0.517 199 F N -2.328 117.687 119.950 0.108 0.000 2.645 199 F HA 0.524 5.059 4.527 0.014 0.000 0.310 199 F C -0.541 175.305 175.800 0.076 0.000 1.102 199 F CA -1.308 56.748 58.000 0.095 0.000 0.952 199 F CB 0.915 39.978 39.000 0.104 0.000 1.326 199 F HN -0.316 nan 8.300 nan 0.000 0.456 200 T N 3.493 118.251 114.554 0.340 0.000 2.837 200 T HA 0.578 4.942 4.350 0.023 0.000 0.285 200 T C -1.030 173.875 174.700 0.341 0.000 0.984 200 T CA -0.317 61.919 62.100 0.227 0.000 1.049 200 T CB 1.258 70.223 68.868 0.161 0.000 0.947 200 T HN 0.706 nan 8.240 nan 0.000 0.472 201 L N 4.235 125.602 121.223 0.241 0.000 2.325 201 L HA 0.658 5.012 4.340 0.023 0.000 0.278 201 L C -0.629 176.362 176.870 0.201 0.000 1.023 201 L CA -0.273 54.676 54.840 0.182 0.000 0.811 201 L CB 1.221 43.225 42.059 -0.091 0.000 1.249 201 L HN 0.484 nan 8.230 nan 0.000 0.431 202 N N 3.045 121.837 118.700 0.152 0.000 2.329 202 N HA 0.808 5.562 4.740 0.023 0.000 0.282 202 N C -1.643 173.929 175.510 0.103 0.000 1.198 202 N CA -0.475 52.697 53.050 0.202 0.000 0.790 202 N CB 2.262 40.816 38.487 0.112 0.000 1.579 202 N HN 0.755 nan 8.380 nan 0.000 0.475 203 A N 0.713 123.625 122.820 0.153 0.000 2.386 203 A HA 0.702 5.035 4.320 0.023 0.000 0.311 203 A C -0.870 176.680 177.584 -0.057 0.000 1.068 203 A CA -0.546 51.523 52.037 0.054 0.000 0.743 203 A CB 1.160 20.258 19.000 0.164 0.000 1.258 203 A HN 0.309 nan 8.150 nan 0.000 0.429 204 V N 2.432 122.249 119.914 -0.160 0.000 2.398 204 V HA 0.401 4.534 4.120 0.023 0.000 0.286 204 V C -0.921 175.104 176.094 -0.116 0.000 1.026 204 V CA -0.280 61.883 62.300 -0.229 0.000 0.868 204 V CB 1.247 32.730 31.823 -0.566 0.000 0.982 204 V HN 0.677 nan 8.190 nan 0.000 0.443 205 L N 8.261 129.420 121.223 -0.106 0.000 2.387 205 L HA 0.480 4.834 4.340 0.023 0.000 0.259 205 L C -2.452 174.418 176.870 -0.001 0.000 1.050 205 L CA -1.327 53.488 54.840 -0.042 0.000 0.922 205 L CB 1.037 43.041 42.059 -0.091 0.000 1.280 205 L HN 0.444 nan 8.230 nan 0.000 0.449 206 P HA 0.234 nan 4.420 nan 0.000 0.276 206 P C -0.346 176.947 177.300 -0.013 0.000 1.244 206 P CA -0.307 62.788 63.100 -0.009 0.000 0.801 206 P CB 1.282 33.003 31.700 0.036 0.000 1.006 207 N N 0.230 118.892 118.700 -0.064 0.000 2.868 207 N HA 0.162 4.915 4.740 0.023 0.000 0.301 207 N C -0.626 174.954 175.510 0.116 0.000 1.364 207 N CA -0.682 52.379 53.050 0.019 0.000 0.767 207 N CB -0.007 38.453 38.487 -0.044 0.000 1.120 207 N HN 0.273 nan 8.380 nan 0.000 0.470 208 Y N 1.366 121.726 120.300 0.100 0.000 2.674 208 Y HA 0.095 4.659 4.550 0.025 0.000 0.354 208 Y C -0.520 175.404 175.900 0.041 0.000 1.089 208 Y CA -0.026 58.156 58.100 0.136 0.000 1.444 208 Y CB -0.081 38.539 38.460 0.267 0.000 1.187 208 Y HN 0.214 nan 8.280 nan 0.000 0.523 209 T N 7.771 122.324 114.554 -0.002 0.000 2.737 209 T HA 0.370 4.734 4.350 0.023 0.000 0.296 209 T C -0.080 174.714 174.700 0.157 0.000 0.922 209 T CA -0.167 61.977 62.100 0.073 0.000 1.079 209 T CB -0.045 68.865 68.868 0.069 0.000 0.892 209 T HN 0.433 nan 8.240 nan 0.000 0.514 210 I N 3.022 123.689 120.570 0.163 0.000 2.362 210 I HA 0.710 4.894 4.170 0.023 0.000 0.289 210 I C 0.751 176.934 176.117 0.109 0.000 0.994 210 I CA -0.374 61.013 61.300 0.145 0.000 1.158 210 I CB 1.666 39.718 38.000 0.087 0.000 1.315 210 I HN 0.801 nan 8.210 nan 0.000 0.451 211 G N 3.066 111.959 108.800 0.155 0.000 2.430 211 G HA2 0.283 4.257 3.960 0.023 0.000 0.300 211 G HA3 0.283 4.257 3.960 0.023 0.000 0.300 211 G C -1.138 173.843 174.900 0.135 0.000 1.330 211 G CA -0.638 44.500 45.100 0.063 0.000 0.813 211 G HN 0.337 nan 8.290 nan 0.000 0.487 212 T N 0.960 115.571 114.554 0.096 0.000 2.902 212 T HA 0.290 4.654 4.350 0.023 0.000 0.301 212 T C 0.580 175.328 174.700 0.080 0.000 1.012 212 T CA 0.529 62.677 62.100 0.080 0.000 1.151 212 T CB 0.308 69.237 68.868 0.102 0.000 0.946 212 T HN 0.345 nan 8.240 nan 0.000 0.542 213 I N 4.342 124.943 120.570 0.052 0.000 2.287 213 I HA 0.185 4.369 4.170 0.023 0.000 0.290 213 I C 1.021 177.171 176.117 0.055 0.000 1.069 213 I CA -0.317 61.016 61.300 0.055 0.000 1.237 213 I CB 0.220 38.201 38.000 -0.031 0.000 1.418 213 I HN 0.771 nan 8.210 nan 0.000 0.481 214 F N 2.493 122.478 119.950 0.058 0.000 2.120 214 F HA -0.226 4.314 4.527 0.022 0.000 0.300 214 F C 1.443 177.173 175.800 -0.116 0.000 1.095 214 F CA 0.780 58.730 58.000 -0.082 0.000 1.249 214 F CB 0.068 38.939 39.000 -0.214 0.000 0.995 214 F HN 0.472 nan 8.300 nan 0.000 0.480 215 D N -0.489 119.967 120.400 0.093 0.000 2.456 215 D HA 0.204 4.858 4.640 0.023 0.000 0.287 215 D C -2.149 174.153 176.300 0.003 0.000 1.186 215 D CA -2.460 51.540 54.000 0.000 0.000 0.916 215 D CB 0.757 41.522 40.800 -0.058 0.000 1.029 215 D HN -0.125 nan 8.370 nan 0.000 0.498 216 P HA -0.119 nan 4.420 nan 0.000 0.218 216 P C 0.978 178.273 177.300 -0.009 0.000 1.148 216 P CA 0.998 64.094 63.100 -0.007 0.000 0.822 216 P CB 0.425 32.121 31.700 -0.007 0.000 0.784 217 E N -0.747 119.446 120.200 -0.011 0.000 2.049 217 E HA -0.156 4.208 4.350 0.023 0.000 0.198 217 E C 1.098 177.694 176.600 -0.007 0.000 1.007 217 E CA 1.996 58.389 56.400 -0.011 0.000 0.809 217 E CB -0.662 29.027 29.700 -0.018 0.000 0.749 217 E HN 0.353 nan 8.360 nan 0.000 0.450 218 T N -2.184 112.364 114.554 -0.009 0.000 3.200 218 T HA 0.224 4.588 4.350 0.023 0.000 0.284 218 T C 0.088 174.792 174.700 0.006 0.000 1.009 218 T CA -0.407 61.692 62.100 -0.001 0.000 0.907 218 T CB 0.397 69.264 68.868 -0.002 0.000 1.120 218 T HN -0.096 nan 8.240 nan 0.000 0.534 219 Q N 1.293 121.095 119.800 0.003 0.000 2.327 219 Q HA 0.407 4.761 4.340 0.023 0.000 0.270 219 Q C 0.572 176.562 176.000 -0.017 0.000 1.022 219 Q CA -0.504 55.306 55.803 0.011 0.000 0.773 219 Q CB 2.131 30.890 28.738 0.035 0.000 1.251 219 Q HN 0.427 nan 8.270 nan 0.000 0.457 220 S N 1.148 116.834 115.700 -0.023 0.000 2.423 220 S HA -0.028 4.456 4.470 0.023 0.000 0.231 220 S C 1.399 175.910 174.600 -0.150 0.000 1.014 220 S CA 0.749 58.920 58.200 -0.048 0.000 0.965 220 S CB -0.037 63.156 63.200 -0.011 0.000 0.785 220 S HN 1.031 nan 8.310 nan 0.000 0.495 221 G N 0.454 109.130 108.800 -0.208 0.000 2.213 221 G HA2 -0.286 3.688 3.960 0.023 0.000 0.236 221 G HA3 -0.286 3.688 3.960 0.023 0.000 0.236 221 G C 0.469 174.900 174.900 -0.781 0.000 0.991 221 G CA 0.651 45.463 45.100 -0.480 0.000 0.629 221 G HN 1.289 nan 8.290 nan 0.000 0.517 222 S N -1.278 114.049 115.700 -0.623 0.000 3.469 222 S HA -0.304 4.180 4.470 0.023 0.000 0.628 222 S C 2.416 176.032 174.600 -1.640 0.000 2.687 222 S CA 3.555 61.209 58.200 -0.911 0.000 3.829 222 S CB -1.449 61.462 63.200 -0.481 0.000 0.258 222 S HN 2.392 nan 8.310 nan 0.000 1.222 223 T N -0.322 113.285 114.554 -1.580 0.000 2.649 223 T HA -0.185 4.179 4.350 0.023 0.000 0.268 223 T C 1.936 176.251 174.700 -0.641 0.000 1.036 223 T CA 2.758 64.072 62.100 -1.310 0.000 1.157 223 T CB -1.213 66.955 68.868 -1.168 0.000 0.861 223 T HN 0.604 nan 8.240 nan 0.000 0.445 224 S N 1.125 116.362 115.700 -0.772 0.000 2.428 224 S HA 0.157 4.641 4.470 0.023 0.000 0.230 224 S C 2.417 176.809 174.600 -0.346 0.000 1.014 224 S CA 0.750 58.657 58.200 -0.490 0.000 0.957 224 S CB -0.888 61.817 63.200 -0.825 0.000 0.784 224 S HN 0.805 nan 8.310 nan 0.000 0.499 225 G N 0.754 109.239 108.800 -0.525 0.000 2.402 225 G HA2 -0.170 3.804 3.960 0.023 0.000 0.216 225 G HA3 -0.170 3.804 3.960 0.023 0.000 0.216 225 G C 1.071 175.964 174.900 -0.011 0.000 1.162 225 G CA 0.552 45.484 45.100 -0.279 0.000 0.777 225 G HN 0.476 nan 8.290 nan 0.000 0.539 226 W N 0.245 121.570 121.300 0.042 0.000 2.388 226 W HA 0.126 4.799 4.660 0.022 0.000 0.294 226 W C 2.463 179.095 176.519 0.189 0.000 1.212 226 W CA 0.633 58.044 57.345 0.110 0.000 1.271 226 W CB -1.113 28.450 29.460 0.172 0.000 1.126 226 W HN 0.238 nan 8.180 nan 0.000 0.535 227 M N -0.112 119.786 119.600 0.497 0.000 2.175 227 M HA -0.203 4.291 4.480 0.023 0.000 0.264 227 M C 2.239 178.796 176.300 0.428 0.000 1.063 227 M CA 1.539 57.163 55.300 0.539 0.000 1.119 227 M CB -0.310 32.615 32.600 0.541 0.000 1.377 227 M HN -0.126 nan 8.290 nan 0.000 0.415 228 M N 0.251 119.990 119.600 0.233 0.000 2.159 228 M HA -0.142 4.351 4.480 0.023 0.000 0.263 228 M C 2.238 178.659 176.300 0.201 0.000 1.063 228 M CA 2.310 57.698 55.300 0.146 0.000 1.110 228 M CB -0.552 32.061 32.600 0.022 0.000 1.374 228 M HN 0.454 nan 8.290 nan 0.000 0.411 229 S N -0.204 115.609 115.700 0.188 0.000 2.382 229 S HA -0.143 4.340 4.470 0.023 0.000 0.228 229 S C 1.887 176.583 174.600 0.160 0.000 1.027 229 S CA 1.376 59.666 58.200 0.150 0.000 0.991 229 S CB -1.137 62.145 63.200 0.138 0.000 0.823 229 S HN 0.542 nan 8.310 nan 0.000 0.469 230 L N 0.561 121.924 121.223 0.233 0.000 2.109 230 L HA 0.211 4.565 4.340 0.023 0.000 0.207 230 L C 2.094 179.180 176.870 0.360 0.000 1.086 230 L CA 1.444 56.449 54.840 0.276 0.000 0.760 230 L CB -1.049 41.206 42.059 0.327 0.000 0.910 230 L HN 0.349 nan 8.230 nan 0.000 0.437 231 F N 0.632 120.661 119.950 0.131 0.000 2.161 231 F HA -0.222 4.319 4.527 0.023 0.000 0.300 231 F C 1.968 177.754 175.800 -0.023 0.000 1.089 231 F CA 1.664 59.496 58.000 -0.281 0.000 1.282 231 F CB -0.340 38.278 39.000 -0.637 0.000 1.010 231 F HN 0.239 nan 8.300 nan 0.000 0.485 232 N N 0.410 119.125 118.700 0.025 0.000 2.434 232 N HA 0.110 4.864 4.740 0.023 0.000 0.196 232 N C 1.486 176.941 175.510 -0.091 0.000 1.183 232 N CA 0.997 53.997 53.050 -0.084 0.000 0.849 232 N CB -0.026 38.475 38.487 0.024 0.000 0.992 232 N HN 0.515 nan 8.380 nan 0.000 0.460 233 G N 0.615 109.396 108.800 -0.032 0.000 2.176 233 G HA2 -0.257 3.717 3.960 0.023 0.000 0.253 233 G HA3 -0.257 3.717 3.960 0.023 0.000 0.253 233 G C -0.212 174.681 174.900 -0.012 0.000 0.979 233 G CA -0.264 44.821 45.100 -0.024 0.000 0.641 233 G HN 0.423 nan 8.290 nan 0.000 0.530 234 E N 0.101 120.306 120.200 0.009 0.000 2.229 234 E HA 0.464 4.828 4.350 0.023 0.000 0.283 234 E C -0.227 176.364 176.600 -0.015 0.000 1.030 234 E CA -0.459 55.938 56.400 -0.006 0.000 0.836 234 E CB 2.048 31.753 29.700 0.009 0.000 1.068 234 E HN 0.116 nan 8.360 nan 0.000 0.401 235 V N 3.601 123.483 119.914 -0.052 0.000 2.266 235 V HA 0.103 4.237 4.120 0.023 0.000 0.271 235 V C -0.053 175.994 176.094 -0.078 0.000 1.032 235 V CA -0.642 61.610 62.300 -0.079 0.000 0.806 235 V CB 0.548 32.277 31.823 -0.156 0.000 1.052 235 V HN 0.669 nan 8.190 nan 0.000 0.449 236 S N 4.164 119.813 115.700 -0.085 0.000 2.554 236 S HA 0.480 4.964 4.470 0.023 0.000 0.278 236 S C -1.788 172.748 174.600 -0.107 0.000 1.242 236 S CA -1.373 56.772 58.200 -0.092 0.000 1.051 236 S CB 1.695 64.835 63.200 -0.100 0.000 0.986 236 S HN 0.385 nan 8.310 nan 0.000 0.502 237 P HA -0.084 nan 4.420 nan 0.000 0.217 237 P C 1.524 178.752 177.300 -0.120 0.000 1.148 237 P CA 1.634 64.686 63.100 -0.079 0.000 0.828 237 P CB -0.138 31.524 31.700 -0.062 0.000 0.783 238 A N -0.891 121.825 122.820 -0.175 0.000 2.024 238 A HA -0.182 4.152 4.320 0.023 0.000 0.220 238 A C 2.074 179.483 177.584 -0.291 0.000 1.164 238 A CA 1.269 53.145 52.037 -0.269 0.000 0.643 238 A CB -1.547 17.232 19.000 -0.368 0.000 0.806 238 A HN 0.148 nan 8.150 nan 0.000 0.451 239 L N -0.624 120.439 121.223 -0.267 0.000 2.141 239 L HA -0.026 4.327 4.340 0.023 0.000 0.209 239 L C 2.618 179.374 176.870 -0.189 0.000 1.094 239 L CA 1.741 56.390 54.840 -0.317 0.000 0.763 239 L CB -0.457 41.298 42.059 -0.506 0.000 0.908 239 L HN 0.347 nan 8.230 nan 0.000 0.437 240 A N -1.555 121.195 122.820 -0.117 0.000 2.167 240 A HA -0.009 4.325 4.320 0.023 0.000 0.214 240 A C 1.771 179.348 177.584 -0.012 0.000 1.151 240 A CA 0.667 52.690 52.037 -0.023 0.000 0.735 240 A CB -0.458 18.551 19.000 0.016 0.000 0.802 240 A HN 0.318 nan 8.150 nan 0.000 0.467 241 L N -0.776 120.410 121.223 -0.061 0.000 2.591 241 L HA 0.244 4.598 4.340 0.023 0.000 0.228 241 L C 0.323 177.158 176.870 -0.059 0.000 1.133 241 L CA 0.783 55.578 54.840 -0.073 0.000 0.880 241 L CB -1.002 40.972 42.059 -0.142 0.000 1.033 241 L HN 0.448 nan 8.230 nan 0.000 0.450 242 M N 2.209 121.821 119.600 0.019 0.000 2.047 242 M HA 0.311 4.805 4.480 0.023 0.000 0.342 242 M C -2.136 174.152 176.300 -0.020 0.000 1.058 242 M CA -1.504 53.828 55.300 0.052 0.000 0.991 242 M CB 1.969 34.706 32.600 0.229 0.000 1.474 242 M HN -0.202 nan 8.290 nan 0.000 0.419 243 P HA 0.410 nan 4.420 nan 0.000 0.277 243 P C -2.816 174.268 177.300 -0.360 0.000 1.271 243 P CA -1.593 61.401 63.100 -0.177 0.000 0.795 243 P CB -0.389 31.248 31.700 -0.104 0.000 1.101 244 P HA 0.065 nan 4.420 nan 0.000 0.266 244 P C -0.130 176.937 177.300 -0.389 0.000 1.195 244 P CA 0.649 63.426 63.100 -0.537 0.000 0.768 244 P CB 0.240 31.719 31.700 -0.367 0.000 0.838 245 Q N 1.067 120.584 119.800 -0.472 0.000 2.721 245 Q HA 0.359 4.713 4.340 0.023 0.000 0.359 245 Q C -1.288 174.739 176.000 0.044 0.000 0.707 245 Q CA -0.805 54.941 55.803 -0.094 0.000 0.900 245 Q CB 0.599 29.351 28.738 0.023 0.000 1.200 245 Q HN 0.160 nan 8.270 nan 0.000 0.504 246 Y N 0.770 121.145 120.300 0.124 0.000 2.387 246 Y HA 0.486 5.051 4.550 0.024 0.000 0.330 246 Y C -0.390 175.627 175.900 0.195 0.000 1.133 246 Y CA -0.489 57.680 58.100 0.115 0.000 1.152 246 Y CB 1.187 39.535 38.460 -0.186 0.000 1.215 246 Y HN 0.548 nan 8.280 nan 0.000 0.466 247 Y N 0.418 120.752 120.300 0.057 0.000 2.568 247 Y HA 0.826 5.390 4.550 0.023 0.000 0.327 247 Y C -1.421 174.360 175.900 -0.199 0.000 1.163 247 Y CA -1.790 56.168 58.100 -0.236 0.000 1.219 247 Y CB 1.231 39.239 38.460 -0.753 0.000 1.308 247 Y HN 0.420 nan 8.280 nan 0.000 0.503 248 V N 1.437 121.113 119.914 -0.398 0.000 2.924 248 V HA 0.374 4.508 4.120 0.023 0.000 0.300 248 V C -0.835 175.239 176.094 -0.032 0.000 1.227 248 V CA -0.521 61.502 62.300 -0.461 0.000 0.954 248 V CB 1.900 33.499 31.823 -0.372 0.000 1.055 248 V HN 1.192 nan 8.190 nan 0.000 0.429 249 S N 4.613 120.353 115.700 0.066 0.000 2.562 249 S HA 0.476 4.960 4.470 0.023 0.000 0.281 249 S C 1.467 176.063 174.600 -0.006 0.000 1.333 249 S CA 0.453 58.716 58.200 0.105 0.000 1.052 249 S CB 1.451 64.746 63.200 0.159 0.000 0.884 249 S HN 1.746 nan 8.310 nan 0.000 0.506 250 A N 4.824 127.559 122.820 -0.142 0.000 1.972 250 A HA 0.001 4.335 4.320 0.023 0.000 0.219 250 A C 2.096 179.507 177.584 -0.288 0.000 1.169 250 A CA 1.662 53.436 52.037 -0.438 0.000 0.635 250 A CB -0.894 17.439 19.000 -1.113 0.000 0.810 250 A HN 0.802 nan 8.150 nan 0.000 0.446 251 V N 0.598 120.452 119.914 -0.099 0.000 2.295 251 V HA -0.244 3.890 4.120 0.023 0.000 0.246 251 V C 2.144 178.291 176.094 0.088 0.000 1.049 251 V CA 2.282 64.628 62.300 0.076 0.000 1.024 251 V CB -0.764 31.131 31.823 0.120 0.000 0.648 251 V HN 0.490 nan 8.190 nan 0.000 0.447 252 D N -0.046 120.416 120.400 0.104 0.000 2.144 252 D HA -0.108 4.546 4.640 0.023 0.000 0.199 252 D C 2.094 178.478 176.300 0.140 0.000 0.984 252 D CA 1.015 55.102 54.000 0.145 0.000 0.834 252 D CB -0.125 40.849 40.800 0.291 0.000 0.955 252 D HN 0.266 nan 8.370 nan 0.000 0.465 253 I N 0.955 121.590 120.570 0.108 0.000 2.315 253 I HA -0.119 4.065 4.170 0.023 0.000 0.248 253 I C 2.502 178.731 176.117 0.187 0.000 1.117 253 I CA 0.962 62.345 61.300 0.138 0.000 1.404 253 I CB -1.440 36.594 38.000 0.058 0.000 1.071 253 I HN -0.030 nan 8.210 nan 0.000 0.419 254 G N 0.888 109.740 108.800 0.086 0.000 2.418 254 G HA2 -0.185 3.789 3.960 0.023 0.000 0.217 254 G HA3 -0.185 3.789 3.960 0.023 0.000 0.217 254 G C 1.833 176.782 174.900 0.083 0.000 1.158 254 G CA 0.339 45.482 45.100 0.071 0.000 0.771 254 G HN 0.323 nan 8.290 nan 0.000 0.545 255 L N -0.044 121.222 121.223 0.071 0.000 2.083 255 L HA 0.022 4.376 4.340 0.023 0.000 0.209 255 L C 2.865 179.734 176.870 -0.003 0.000 1.083 255 L CA 0.436 55.287 54.840 0.017 0.000 0.752 255 L CB -0.324 41.745 42.059 0.016 0.000 0.899 255 L HN 0.184 nan 8.230 nan 0.000 0.433 256 L N -1.271 119.974 121.223 0.037 0.000 2.093 256 L HA -0.222 4.132 4.340 0.023 0.000 0.208 256 L C 2.554 179.392 176.870 -0.054 0.000 1.085 256 L CA 1.159 55.989 54.840 -0.015 0.000 0.755 256 L CB -0.692 41.369 42.059 0.004 0.000 0.904 256 L HN 0.290 nan 8.230 nan 0.000 0.435 257 H N -0.784 118.252 119.070 -0.057 0.000 2.357 257 H HA -0.179 4.390 4.556 0.022 0.000 0.301 257 H C 1.887 177.144 175.328 -0.118 0.000 1.082 257 H CA 1.555 57.555 56.048 -0.080 0.000 1.342 257 H CB -0.089 29.621 29.762 -0.087 0.000 1.389 257 H HN 0.093 nan 8.280 nan 0.000 0.511 258 L N 0.287 121.504 121.223 -0.011 0.000 2.017 258 L HA -0.058 4.296 4.340 0.023 0.000 0.208 258 L C 2.432 179.218 176.870 -0.139 0.000 1.073 258 L CA 2.116 56.879 54.840 -0.128 0.000 0.745 258 L CB -1.062 40.883 42.059 -0.190 0.000 0.894 258 L HN 0.309 nan 8.230 nan 0.000 0.432 259 G N -1.290 107.445 108.800 -0.108 0.000 2.440 259 G HA2 -0.282 3.692 3.960 0.023 0.000 0.218 259 G HA3 -0.282 3.692 3.960 0.023 0.000 0.218 259 G C 1.581 176.435 174.900 -0.077 0.000 1.154 259 G CA 1.013 46.057 45.100 -0.093 0.000 0.767 259 G HN 0.549 nan 8.290 nan 0.000 0.552 260 C N 0.032 119.286 119.300 -0.078 0.000 2.419 260 C HA 0.145 4.619 4.460 0.023 0.000 0.281 260 C C 2.821 177.779 174.990 -0.053 0.000 1.336 260 C CA 0.395 59.378 59.018 -0.058 0.000 1.770 260 C CB -0.898 26.794 27.740 -0.080 0.000 1.929 260 C HN 0.418 nan 8.230 nan 0.000 0.509 261 L N 0.429 121.595 121.223 -0.096 0.000 2.270 261 L HA 0.003 4.357 4.340 0.023 0.000 0.210 261 L C 2.217 179.006 176.870 -0.136 0.000 1.104 261 L CA 1.143 55.905 54.840 -0.130 0.000 0.804 261 L CB -0.169 41.762 42.059 -0.214 0.000 0.937 261 L HN 0.413 nan 8.230 nan 0.000 0.450 262 V N -4.803 115.035 119.914 -0.127 0.000 3.497 262 V HA 0.258 4.392 4.120 0.023 0.000 0.272 262 V C 0.660 176.736 176.094 -0.030 0.000 1.474 262 V CA -0.357 61.891 62.300 -0.086 0.000 1.025 262 V CB 0.088 31.852 31.823 -0.098 0.000 0.820 262 V HN -0.003 nan 8.190 nan 0.000 0.437 263 L N 3.259 124.462 121.223 -0.033 0.000 2.319 263 L HA 0.357 4.711 4.340 0.023 0.000 0.280 263 L C -0.849 176.021 176.870 -0.001 0.000 1.099 263 L CA -1.344 53.488 54.840 -0.015 0.000 0.828 263 L CB 1.365 43.409 42.059 -0.025 0.000 1.150 263 L HN 0.093 nan 8.230 nan 0.000 0.442 264 P HA -0.208 nan 4.420 nan 0.000 0.218 264 P C 0.801 178.110 177.300 0.014 0.000 1.149 264 P CA 1.071 64.180 63.100 0.015 0.000 0.817 264 P CB 0.160 31.869 31.700 0.016 0.000 0.785 265 Q N -0.534 119.270 119.800 0.008 0.000 2.444 265 Q HA 0.036 4.390 4.340 0.023 0.000 0.206 265 Q C 0.260 176.264 176.000 0.007 0.000 0.948 265 Q CA 0.527 56.334 55.803 0.006 0.000 0.946 265 Q CB -0.196 28.543 28.738 0.001 0.000 1.027 265 Q HN 0.249 nan 8.270 nan 0.000 0.513 266 I N 2.176 122.752 120.570 0.010 0.000 2.405 266 I HA 0.414 4.598 4.170 0.023 0.000 0.280 266 I C -0.553 175.587 176.117 0.039 0.000 1.027 266 I CA -0.460 60.849 61.300 0.014 0.000 1.161 266 I CB 0.991 38.991 38.000 -0.000 0.000 1.300 266 I HN 0.078 nan 8.210 nan 0.000 0.463 267 E N 4.980 125.210 120.200 0.050 0.000 2.290 267 E HA 0.421 4.785 4.350 0.023 0.000 0.274 267 E C -0.245 176.415 176.600 0.101 0.000 0.889 267 E CA -0.954 55.496 56.400 0.082 0.000 0.760 267 E CB 2.514 32.252 29.700 0.064 0.000 1.206 267 E HN 0.394 nan 8.360 nan 0.000 0.419 268 R N 2.187 122.808 120.500 0.201 0.000 3.333 268 R HA -0.185 4.168 4.340 0.023 0.000 0.256 268 R C -0.922 175.411 176.300 0.055 0.000 1.010 268 R CA 0.574 56.820 56.100 0.243 0.000 0.680 268 R CB -0.673 29.682 30.300 0.091 0.000 1.102 268 R HN 0.360 nan 8.270 nan 0.000 0.440 269 R N 0.743 121.335 120.500 0.153 0.000 2.732 269 R HA 0.448 4.801 4.340 0.023 0.000 0.278 269 R C -0.155 176.190 176.300 0.076 0.000 0.976 269 R CA -0.833 55.283 56.100 0.028 0.000 0.963 269 R CB 1.006 31.311 30.300 0.008 0.000 1.150 269 R HN 0.222 nan 8.270 nan 0.000 0.478 270 R N 0.798 121.243 120.500 -0.091 0.000 2.320 270 R HA 0.361 4.715 4.340 0.023 0.000 0.319 270 R C -0.697 175.402 176.300 -0.336 0.000 0.969 270 R CA -0.583 55.410 56.100 -0.179 0.000 0.857 270 R CB 1.557 31.654 30.300 -0.339 0.000 1.160 270 R HN 0.199 nan 8.270 nan 0.000 0.491 271 V N 4.973 124.745 119.914 -0.237 0.000 2.334 271 V HA 0.163 4.297 4.120 0.023 0.000 0.267 271 V C -0.355 175.634 176.094 -0.176 0.000 1.040 271 V CA -0.713 61.482 62.300 -0.176 0.000 0.866 271 V CB 0.024 31.792 31.823 -0.092 0.000 1.019 271 V HN 0.532 nan 8.190 nan 0.000 0.468 272 Y N 2.473 122.750 120.300 -0.038 0.000 2.465 272 Y HA 0.424 4.989 4.550 0.024 0.000 0.331 272 Y C 1.243 177.085 175.900 -0.096 0.000 1.102 272 Y CA -0.133 57.884 58.100 -0.138 0.000 1.358 272 Y CB 0.929 39.262 38.460 -0.211 0.000 1.213 272 Y HN 0.651 nan 8.280 nan 0.000 0.525 273 G N 2.232 111.017 108.800 -0.025 0.000 3.444 273 G HA2 0.395 4.369 3.960 0.023 0.000 0.315 273 G HA3 0.395 4.369 3.960 0.023 0.000 0.315 273 G C -0.629 173.976 174.900 -0.491 0.000 1.079 273 G CA -0.577 44.462 45.100 -0.101 0.000 1.500 273 G HN 0.633 nan 8.290 nan 0.000 0.518 274 T N -1.424 112.633 114.554 -0.827 0.000 3.068 274 T HA 0.589 4.953 4.350 0.023 0.000 0.364 274 T C 0.947 174.894 174.700 -1.255 0.000 1.161 274 T CA 0.080 61.589 62.100 -0.985 0.000 1.155 274 T CB 1.522 69.540 68.868 -1.417 0.000 1.060 274 T HN 0.267 nan 8.240 nan 0.000 0.513 275 A N 2.968 124.884 122.820 -1.507 0.000 1.855 275 A HA 0.744 5.078 4.320 0.023 0.000 0.213 275 A C 1.307 178.485 177.584 -0.676 0.000 1.195 275 A CA 0.824 51.826 52.037 -1.724 0.000 0.610 275 A CB -0.562 17.530 19.000 -1.513 0.000 0.837 275 A HN 1.352 nan 8.150 nan 0.000 0.444 276 G N -2.210 106.325 108.800 -0.442 0.000 2.608 276 G HA2 0.477 4.451 3.960 0.023 0.000 0.291 276 G HA3 0.477 4.451 3.960 0.023 0.000 0.291 276 G C -0.458 174.280 174.900 -0.271 0.000 1.425 276 G CA 0.151 45.185 45.100 -0.110 0.000 0.787 276 G HN 0.659 nan 8.290 nan 0.000 0.484 277 T N -1.730 112.560 114.554 -0.440 0.000 2.874 277 T HA 0.813 5.177 4.350 0.023 0.000 0.281 277 T C -0.249 174.459 174.700 0.012 0.000 0.994 277 T CA -0.190 61.663 62.100 -0.411 0.000 1.015 277 T CB 1.206 69.777 68.868 -0.495 0.000 1.028 277 T HN 1.685 nan 8.240 nan 0.000 0.523 278 F N -0.863 118.907 119.950 -0.300 0.000 2.858 278 F HA 0.700 5.240 4.527 0.023 0.000 0.319 278 F C -2.065 173.496 175.800 -0.397 0.000 1.166 278 F CA -1.238 56.571 58.000 -0.318 0.000 0.899 278 F CB 0.941 39.735 39.000 -0.343 0.000 1.332 278 F HN 0.805 nan 8.300 nan 0.000 0.461 279 D N -0.947 119.050 120.400 -0.672 0.000 2.626 279 D HA 0.268 4.921 4.640 0.023 0.000 0.278 279 D C -0.521 175.374 176.300 -0.675 0.000 1.211 279 D CA -0.800 52.674 54.000 -0.876 0.000 0.903 279 D CB 0.869 41.379 40.800 -0.484 0.000 1.408 279 D HN 0.684 nan 8.370 nan 0.000 0.454 280 W N -0.318 120.679 121.300 -0.504 0.000 2.421 280 W HA -0.042 4.632 4.660 0.022 0.000 0.270 280 W C 1.473 177.847 176.519 -0.241 0.000 1.233 280 W CA 0.280 57.339 57.345 -0.476 0.000 1.226 280 W CB -0.236 28.581 29.460 -1.073 0.000 1.121 280 W HN 0.338 nan 8.180 nan 0.000 0.579 281 N N -0.528 118.181 118.700 0.015 0.000 2.300 281 N HA -0.106 4.648 4.740 0.023 0.000 0.179 281 N C 1.837 177.327 175.510 -0.034 0.000 1.016 281 N CA 2.005 55.088 53.050 0.055 0.000 0.876 281 N CB -0.977 37.544 38.487 0.057 0.000 0.979 281 N HN 0.216 nan 8.380 nan 0.000 0.432 282 T N -1.921 112.581 114.554 -0.087 0.000 2.951 282 T HA 0.026 4.390 4.350 0.023 0.000 0.268 282 T C 2.082 176.684 174.700 -0.164 0.000 1.073 282 T CA 0.619 62.657 62.100 -0.103 0.000 1.134 282 T CB -0.565 68.247 68.868 -0.093 0.000 0.884 282 T HN -0.136 nan 8.240 nan 0.000 0.479 283 V N 1.634 121.434 119.914 -0.190 0.000 2.307 283 V HA -0.035 4.099 4.120 0.023 0.000 0.245 283 V C 2.762 178.440 176.094 -0.693 0.000 1.045 283 V CA 1.453 63.508 62.300 -0.409 0.000 1.024 283 V CB -0.738 30.925 31.823 -0.267 0.000 0.651 283 V HN 0.428 nan 8.190 nan 0.000 0.449 284 L N 0.068 121.054 121.223 -0.396 0.000 2.046 284 L HA -0.183 4.171 4.340 0.023 0.000 0.208 284 L C 2.725 179.476 176.870 -0.198 0.000 1.077 284 L CA 1.577 56.236 54.840 -0.302 0.000 0.747 284 L CB -0.778 41.285 42.059 0.006 0.000 0.896 284 L HN 0.374 nan 8.230 nan 0.000 0.432 285 A N -0.491 122.254 122.820 -0.124 0.000 1.902 285 A HA -0.213 4.121 4.320 0.023 0.000 0.217 285 A C 2.357 179.911 177.584 -0.050 0.000 1.181 285 A CA 2.400 54.404 52.037 -0.056 0.000 0.623 285 A CB -0.912 18.062 19.000 -0.044 0.000 0.818 285 A HN 0.393 nan 8.150 nan 0.000 0.443 286 T N -0.303 114.186 114.554 -0.108 0.000 2.777 286 T HA -0.082 4.282 4.350 0.023 0.000 0.266 286 T C 1.558 176.330 174.700 0.119 0.000 1.040 286 T CA 1.355 63.436 62.100 -0.032 0.000 1.141 286 T CB -0.391 68.421 68.868 -0.094 0.000 0.868 286 T HN 0.361 nan 8.240 nan 0.000 0.444 287 F N 2.001 121.876 119.950 -0.125 0.000 2.095 287 F HA -0.033 4.508 4.527 0.023 0.000 0.298 287 F C 2.460 178.164 175.800 -0.160 0.000 1.104 287 F CA 0.816 58.662 58.000 -0.257 0.000 1.232 287 F CB -0.922 37.500 39.000 -0.963 0.000 0.987 287 F HN 0.109 nan 8.300 nan 0.000 0.475 288 R N 0.018 120.543 120.500 0.041 0.000 2.120 288 R HA -0.157 4.197 4.340 0.023 0.000 0.234 288 R C 2.184 178.627 176.300 0.239 0.000 1.123 288 R CA 1.346 57.592 56.100 0.243 0.000 0.975 288 R CB -0.331 30.078 30.300 0.181 0.000 0.866 288 R HN 0.245 nan 8.270 nan 0.000 0.446 289 K N 1.034 121.532 120.400 0.163 0.000 2.062 289 K HA -0.052 4.282 4.320 0.023 0.000 0.205 289 K C 1.912 178.592 176.600 0.133 0.000 1.051 289 K CA 0.900 57.261 56.287 0.122 0.000 0.941 289 K CB 0.099 32.642 32.500 0.073 0.000 0.719 289 K HN 0.101 nan 8.250 nan 0.000 0.440 290 L N -0.310 121.028 121.223 0.191 0.000 2.156 290 L HA -0.082 4.272 4.340 0.023 0.000 0.208 290 L C 0.430 177.317 176.870 0.028 0.000 1.095 290 L CA 0.808 55.725 54.840 0.129 0.000 0.770 290 L CB 0.097 42.303 42.059 0.244 0.000 0.914 290 L HN 0.147 nan 8.230 nan 0.000 0.439 291 Y N -0.636 119.836 120.300 0.286 0.000 2.658 291 Y HA 0.234 4.798 4.550 0.023 0.000 0.362 291 Y C -1.573 174.490 175.900 0.273 0.000 1.017 291 Y CA -1.848 56.432 58.100 0.299 0.000 1.134 291 Y CB 0.475 39.200 38.460 0.441 0.000 1.144 291 Y HN -0.073 nan 8.280 nan 0.000 0.655 292 P HA -0.144 nan 4.420 nan 0.000 0.221 292 P C 0.937 178.329 177.300 0.154 0.000 1.145 292 P CA 1.375 64.590 63.100 0.191 0.000 0.795 292 P CB 0.504 32.271 31.700 0.112 0.000 0.775 293 S N -1.100 114.684 115.700 0.141 0.000 2.524 293 S HA 0.035 4.519 4.470 0.023 0.000 0.216 293 S C 1.010 175.620 174.600 0.017 0.000 0.987 293 S CA 0.007 58.252 58.200 0.075 0.000 0.909 293 S CB -0.094 63.145 63.200 0.066 0.000 0.781 293 S HN 0.211 nan 8.310 nan 0.000 0.521 294 K N 2.048 122.454 120.400 0.009 0.000 2.144 294 K HA 0.249 4.582 4.320 0.023 0.000 0.270 294 K C -0.752 175.573 176.600 -0.458 0.000 1.005 294 K CA -0.070 56.043 56.287 -0.289 0.000 0.932 294 K CB 0.681 32.881 32.500 -0.499 0.000 1.021 294 K HN -0.055 nan 8.250 nan 0.000 0.462 295 T N 3.665 117.891 114.554 -0.547 0.000 2.806 295 T HA 0.406 4.770 4.350 0.023 0.000 0.290 295 T C -0.925 173.371 174.700 -0.674 0.000 0.966 295 T CA -0.131 61.723 62.100 -0.411 0.000 1.060 295 T CB 0.108 68.827 68.868 -0.249 0.000 0.927 295 T HN 0.295 nan 8.240 nan 0.000 0.485 296 F N 1.869 121.781 119.950 -0.064 0.000 2.620 296 F HA 0.525 5.065 4.527 0.023 0.000 0.320 296 F C -2.022 173.761 175.800 -0.028 0.000 1.069 296 F CA -2.489 55.483 58.000 -0.047 0.000 0.953 296 F CB 0.554 39.584 39.000 0.050 0.000 1.322 296 F HN 0.347 nan 8.300 nan 0.000 0.479 297 P HA 0.300 nan 4.420 nan 0.000 0.269 297 P C -0.830 176.497 177.300 0.044 0.000 1.217 297 P CA -0.269 62.855 63.100 0.040 0.000 0.783 297 P CB 0.399 32.080 31.700 -0.031 0.000 0.898 298 A N 1.396 124.198 122.820 -0.031 0.000 2.310 298 A HA 0.189 4.523 4.320 0.023 0.000 0.260 298 A C 0.112 177.672 177.584 -0.039 0.000 1.112 298 A CA -0.292 51.736 52.037 -0.016 0.000 0.804 298 A CB -0.239 18.739 19.000 -0.037 0.000 1.081 298 A HN 0.515 nan 8.150 nan 0.000 0.499 299 D N -0.525 119.886 120.400 0.018 0.000 2.400 299 D HA 0.342 4.996 4.640 0.023 0.000 0.238 299 D C -0.203 176.126 176.300 0.049 0.000 1.157 299 D CA 0.746 54.797 54.000 0.086 0.000 0.889 299 D CB 0.093 40.947 40.800 0.089 0.000 1.199 299 D HN 0.294 nan 8.370 nan 0.000 0.436 300 F N 0.937 120.898 119.950 0.019 0.000 2.403 300 F HA 0.283 4.824 4.527 0.023 0.000 0.320 300 F C -1.294 174.512 175.800 0.010 0.000 1.176 300 F CA -1.562 56.447 58.000 0.014 0.000 1.206 300 F CB 0.143 39.169 39.000 0.044 0.000 1.235 300 F HN 0.160 nan 8.300 nan 0.000 0.565 301 P HA 0.006 nan 4.420 nan 0.000 0.272 301 P C -1.232 176.133 177.300 0.108 0.000 1.230 301 P CA -0.317 62.850 63.100 0.111 0.000 0.788 301 P CB 0.415 32.163 31.700 0.081 0.000 0.949 302 D N 0.983 121.418 120.400 0.058 0.000 2.487 302 D HA -0.073 4.581 4.640 0.023 0.000 0.243 302 D C 0.223 176.533 176.300 0.017 0.000 1.154 302 D CA 0.768 54.785 54.000 0.029 0.000 0.876 302 D CB 0.385 41.192 40.800 0.012 0.000 1.161 302 D HN 0.256 nan 8.370 nan 0.000 0.478 303 Q N 2.495 122.288 119.800 -0.012 0.000 2.179 303 Q HA 0.326 4.680 4.340 0.023 0.000 0.213 303 Q C 0.979 176.944 176.000 -0.059 0.000 0.833 303 Q CA -0.100 55.684 55.803 -0.032 0.000 0.990 303 Q CB 0.854 29.557 28.738 -0.059 0.000 1.132 303 Q HN 0.750 nan 8.270 nan 0.000 0.493 304 G N 2.455 111.223 108.800 -0.054 0.000 2.681 304 G HA2 -0.258 3.716 3.960 0.023 0.000 0.220 304 G HA3 -0.258 3.716 3.960 0.023 0.000 0.220 304 G C -0.752 174.093 174.900 -0.093 0.000 1.353 304 G CA -0.231 44.834 45.100 -0.059 0.000 0.872 304 G HN 0.331 nan 8.290 nan 0.000 0.557 305 Q N -0.927 118.820 119.800 -0.088 0.000 2.456 305 Q HA 0.637 4.991 4.340 0.023 0.000 0.284 305 Q C -1.584 174.357 176.000 -0.099 0.000 1.061 305 Q CA -0.909 54.825 55.803 -0.115 0.000 0.799 305 Q CB 2.328 31.008 28.738 -0.097 0.000 1.445 305 Q HN 0.533 nan 8.270 nan 0.000 0.411 306 D N 1.637 121.963 120.400 -0.124 0.000 2.316 306 D HA 0.213 4.867 4.640 0.023 0.000 0.245 306 D C -0.048 176.232 176.300 -0.033 0.000 1.171 306 D CA -0.139 53.819 54.000 -0.070 0.000 0.856 306 D CB 0.938 41.687 40.800 -0.085 0.000 1.090 306 D HN 0.653 nan 8.370 nan 0.000 0.476 307 L N 2.632 123.857 121.223 0.002 0.000 2.728 307 L HA 0.095 4.449 4.340 0.023 0.000 0.238 307 L C 1.087 177.985 176.870 0.046 0.000 1.143 307 L CA -0.259 54.591 54.840 0.016 0.000 0.937 307 L CB -0.015 42.044 42.059 0.001 0.000 1.225 307 L HN 0.266 nan 8.230 nan 0.000 0.507 308 S N -0.047 115.699 115.700 0.076 0.000 2.617 308 S HA 0.463 4.947 4.470 0.023 0.000 0.269 308 S C -0.086 174.568 174.600 0.090 0.000 1.292 308 S CA -0.621 57.588 58.200 0.015 0.000 1.010 308 S CB 1.708 64.844 63.200 -0.107 0.000 0.944 308 S HN -0.006 nan 8.310 nan 0.000 0.536 309 K N 0.756 121.119 120.400 -0.062 0.000 2.426 309 K HA 0.545 4.879 4.320 0.023 0.000 0.251 309 K C -1.610 174.811 176.600 -0.297 0.000 0.941 309 K CA -0.291 56.022 56.287 0.043 0.000 0.808 309 K CB 1.614 34.240 32.500 0.210 0.000 1.265 309 K HN 0.699 nan 8.250 nan 0.000 0.432 310 F N 0.365 120.163 119.950 -0.254 0.000 2.522 310 F HA 0.166 4.707 4.527 0.023 0.000 0.324 310 F C 0.685 176.366 175.800 -0.197 0.000 1.077 310 F CA -0.820 56.878 58.000 -0.504 0.000 0.944 310 F CB 1.447 39.983 39.000 -0.772 0.000 1.175 310 F HN 0.358 nan 8.300 nan 0.000 0.468 311 D N 1.388 121.762 120.400 -0.044 0.000 2.402 311 D HA 0.067 4.721 4.640 0.023 0.000 0.235 311 D C 0.712 177.176 176.300 0.273 0.000 1.226 311 D CA 0.025 54.120 54.000 0.158 0.000 0.918 311 D CB 0.603 41.455 40.800 0.087 0.000 1.043 311 D HN 0.612 nan 8.370 nan 0.000 0.506 312 T N 0.768 115.478 114.554 0.259 0.000 3.223 312 T HA 0.383 4.746 4.350 0.023 0.000 0.259 312 T C 1.638 176.448 174.700 0.184 0.000 1.015 312 T CA 0.083 62.352 62.100 0.283 0.000 0.908 312 T CB 0.477 69.586 68.868 0.401 0.000 1.054 312 T HN 0.221 nan 8.240 nan 0.000 0.567 313 A N 3.719 126.624 122.820 0.141 0.000 1.859 313 A HA 0.002 4.336 4.320 0.023 0.000 0.217 313 A C 0.596 178.201 177.584 0.034 0.000 1.198 313 A CA 1.449 53.533 52.037 0.079 0.000 0.629 313 A CB -1.567 17.477 19.000 0.073 0.000 0.830 313 A HN 0.548 nan 8.150 nan 0.000 0.446 314 P HA -0.083 nan 4.420 nan 0.000 0.218 314 P C 1.486 178.768 177.300 -0.030 0.000 1.149 314 P CA 1.783 64.880 63.100 -0.005 0.000 0.817 314 P CB -0.209 31.484 31.700 -0.011 0.000 0.785 315 S N 0.719 116.416 115.700 -0.005 0.000 2.356 315 S HA -0.082 4.402 4.470 0.023 0.000 0.223 315 S C 2.132 176.590 174.600 -0.237 0.000 1.032 315 S CA 1.102 59.262 58.200 -0.067 0.000 1.005 315 S CB -1.207 62.063 63.200 0.117 0.000 0.867 315 S HN 0.138 nan 8.310 nan 0.000 0.449 316 L N 1.192 122.297 121.223 -0.197 0.000 2.083 316 L HA -0.119 4.235 4.340 0.023 0.000 0.209 316 L C 2.576 179.347 176.870 -0.166 0.000 1.083 316 L CA 1.213 55.902 54.840 -0.251 0.000 0.752 316 L CB -0.587 41.395 42.059 -0.129 0.000 0.899 316 L HN 0.346 nan 8.230 nan 0.000 0.433 317 E N 0.371 120.512 120.200 -0.099 0.000 2.047 317 E HA -0.204 4.160 4.350 0.023 0.000 0.191 317 E C 2.278 178.828 176.600 -0.083 0.000 0.987 317 E CA 1.173 57.531 56.400 -0.070 0.000 0.799 317 E CB -0.066 29.610 29.700 -0.040 0.000 0.752 317 E HN 0.438 nan 8.360 nan 0.000 0.449 318 I N 0.931 121.442 120.570 -0.099 0.000 2.179 318 I HA -0.297 3.887 4.170 0.023 0.000 0.242 318 I C 2.304 178.351 176.117 -0.117 0.000 1.088 318 I CA 1.052 62.294 61.300 -0.097 0.000 1.357 318 I CB -0.219 37.721 38.000 -0.099 0.000 1.051 318 I HN 0.119 nan 8.210 nan 0.000 0.409 319 L N 0.525 121.639 121.223 -0.181 0.000 2.042 319 L HA -0.258 4.096 4.340 0.023 0.000 0.210 319 L C 2.637 179.434 176.870 -0.123 0.000 1.076 319 L CA 1.553 56.280 54.840 -0.188 0.000 0.749 319 L CB -0.605 41.251 42.059 -0.339 0.000 0.893 319 L HN 0.241 nan 8.230 nan 0.000 0.432 320 K N -0.157 120.172 120.400 -0.117 0.000 2.057 320 K HA -0.136 4.197 4.320 0.023 0.000 0.206 320 K C 2.240 178.814 176.600 -0.043 0.000 1.050 320 K CA 1.541 57.784 56.287 -0.072 0.000 0.935 320 K CB 0.043 32.504 32.500 -0.065 0.000 0.715 320 K HN 0.107 nan 8.250 nan 0.000 0.439 321 S N 1.147 116.821 115.700 -0.044 0.000 2.400 321 S HA -0.074 4.410 4.470 0.023 0.000 0.232 321 S C 1.560 176.154 174.600 -0.010 0.000 1.025 321 S CA 0.993 59.178 58.200 -0.024 0.000 0.993 321 S CB -0.101 63.082 63.200 -0.028 0.000 0.808 321 S HN 0.298 nan 8.310 nan 0.000 0.478 322 L N 0.642 121.855 121.223 -0.018 0.000 2.599 322 L HA 0.195 4.549 4.340 0.023 0.000 0.230 322 L C 1.609 178.508 176.870 0.048 0.000 1.141 322 L CA 0.329 55.178 54.840 0.015 0.000 0.877 322 L CB -0.518 41.531 42.059 -0.017 0.000 1.009 322 L HN 0.494 nan 8.230 nan 0.000 0.447 323 G N 0.683 109.495 108.800 0.020 0.000 2.143 323 G HA2 -0.260 3.714 3.960 0.023 0.000 0.249 323 G HA3 -0.260 3.714 3.960 0.023 0.000 0.249 323 G C 0.368 175.280 174.900 0.019 0.000 0.981 323 G CA -0.240 44.874 45.100 0.024 0.000 0.665 323 G HN 0.291 nan 8.290 nan 0.000 0.528 324 R N 0.341 120.843 120.500 0.003 0.000 2.886 324 R HA 0.266 4.620 4.340 0.023 0.000 0.306 324 R C -2.592 173.679 176.300 -0.049 0.000 1.300 324 R CA -1.423 54.676 56.100 -0.002 0.000 1.441 324 R CB 1.020 31.332 30.300 0.020 0.000 1.328 324 R HN 0.391 nan 8.270 nan 0.000 0.629 325 P HA 0.094 nan 4.420 nan 0.000 0.267 325 P C 0.443 177.683 177.300 -0.100 0.000 1.200 325 P CA 0.766 63.812 63.100 -0.090 0.000 0.772 325 P CB 0.848 32.516 31.700 -0.053 0.000 0.855 326 G N 1.873 110.563 108.800 -0.184 0.000 2.755 326 G HA2 -0.179 3.795 3.960 0.023 0.000 0.686 326 G HA3 -0.179 3.795 3.960 0.023 0.000 0.686 326 G C -1.188 173.619 174.900 -0.156 0.000 1.427 326 G CA -0.782 44.223 45.100 -0.159 0.000 0.873 326 G HN 0.444 nan 8.290 nan 0.000 0.580 327 W N 0.809 122.129 121.300 0.033 0.000 2.316 327 W HA 0.597 5.270 4.660 0.022 0.000 0.321 327 W C 1.214 177.774 176.519 0.069 0.000 1.203 327 W CA -0.706 56.657 57.345 0.031 0.000 1.214 327 W CB 0.730 30.191 29.460 0.002 0.000 1.169 327 W HN 0.733 nan 8.180 nan 0.000 0.561 328 R N 2.407 123.114 120.500 0.346 0.000 2.537 328 R HA 0.125 4.479 4.340 0.023 0.000 0.280 328 R C 0.628 177.114 176.300 0.311 0.000 1.058 328 R CA -0.149 56.101 56.100 0.251 0.000 1.057 328 R CB 0.543 30.966 30.300 0.204 0.000 0.973 328 R HN 0.641 nan 8.270 nan 0.000 0.438 329 S N 3.738 119.564 115.700 0.211 0.000 2.580 329 S HA -0.029 4.455 4.470 0.023 0.000 0.266 329 S C 1.405 176.010 174.600 0.008 0.000 1.354 329 S CA -0.594 57.701 58.200 0.158 0.000 1.008 329 S CB 0.750 63.991 63.200 0.069 0.000 0.898 329 S HN 0.800 nan 8.310 nan 0.000 0.555 330 I N 0.411 120.789 120.570 -0.321 0.000 2.394 330 I HA -0.126 4.058 4.170 0.023 0.000 0.251 330 I C 2.592 178.500 176.117 -0.348 0.000 1.136 330 I CA 1.558 62.384 61.300 -0.789 0.000 1.425 330 I CB -0.275 37.026 38.000 -1.164 0.000 1.079 330 I HN 1.003 nan 8.210 nan 0.000 0.425 331 E N 0.529 120.618 120.200 -0.186 0.000 2.051 331 E HA -0.251 4.113 4.350 0.023 0.000 0.192 331 E C 1.956 178.534 176.600 -0.037 0.000 0.991 331 E CA 1.162 57.510 56.400 -0.088 0.000 0.799 331 E CB 0.077 29.751 29.700 -0.044 0.000 0.748 331 E HN 0.425 nan 8.360 nan 0.000 0.449 332 E N 0.226 120.418 120.200 -0.014 0.000 2.106 332 E HA -0.099 4.265 4.350 0.023 0.000 0.192 332 E C 2.238 178.854 176.600 0.027 0.000 0.984 332 E CA 0.753 57.166 56.400 0.023 0.000 0.806 332 E CB -0.101 29.628 29.700 0.049 0.000 0.750 332 E HN 0.145 nan 8.360 nan 0.000 0.458 333 S N 1.034 116.740 115.700 0.009 0.000 2.356 333 S HA -0.071 4.412 4.470 0.023 0.000 0.223 333 S C 2.142 176.745 174.600 0.004 0.000 1.032 333 S CA 0.745 58.959 58.200 0.023 0.000 1.005 333 S CB -0.166 63.058 63.200 0.039 0.000 0.867 333 S HN 0.209 nan 8.310 nan 0.000 0.449 334 I N 1.378 121.928 120.570 -0.033 0.000 2.315 334 I HA -0.170 4.014 4.170 0.023 0.000 0.248 334 I C 2.501 178.651 176.117 0.054 0.000 1.117 334 I CA 1.062 62.379 61.300 0.028 0.000 1.404 334 I CB -0.234 37.790 38.000 0.041 0.000 1.071 334 I HN 0.254 nan 8.210 nan 0.000 0.419 335 K N 0.958 121.385 120.400 0.045 0.000 2.147 335 K HA -0.214 4.120 4.320 0.023 0.000 0.205 335 K C 1.550 178.172 176.600 0.037 0.000 1.049 335 K CA 1.613 57.929 56.287 0.048 0.000 0.936 335 K CB 0.006 32.530 32.500 0.040 0.000 0.722 335 K HN 0.227 nan 8.250 nan 0.000 0.446 336 D N 0.874 121.299 120.400 0.042 0.000 2.178 336 D HA -0.168 4.486 4.640 0.023 0.000 0.201 336 D C 1.817 178.140 176.300 0.038 0.000 0.980 336 D CA 0.821 54.855 54.000 0.057 0.000 0.842 336 D CB 0.001 40.843 40.800 0.070 0.000 0.948 336 D HN 0.205 nan 8.370 nan 0.000 0.472 337 L N 0.543 121.773 121.223 0.012 0.000 2.071 337 L HA -0.070 4.284 4.340 0.023 0.000 0.201 337 L C 2.050 178.844 176.870 -0.126 0.000 1.076 337 L CA 1.249 56.070 54.840 -0.031 0.000 0.755 337 L CB -0.298 41.751 42.059 -0.017 0.000 0.915 337 L HN 0.016 nan 8.230 nan 0.000 0.445 338 V N -2.642 117.152 119.914 -0.201 0.000 3.621 338 V HA 0.606 4.740 4.120 0.023 0.000 0.285 338 V C 1.159 177.159 176.094 -0.156 0.000 1.346 338 V CA 0.182 62.198 62.300 -0.473 0.000 1.104 338 V CB -1.010 30.143 31.823 -1.118 0.000 0.913 338 V HN 0.701 nan 8.190 nan 0.000 0.432 339 G N 1.378 110.181 108.800 0.005 0.000 2.553 339 G HA2 -0.032 3.942 3.960 0.023 0.000 0.242 339 G HA3 -0.032 3.942 3.960 0.023 0.000 0.242 339 G C -0.079 174.884 174.900 0.106 0.000 1.277 339 G CA 0.526 45.676 45.100 0.083 0.000 0.910 339 G HN 2.093 nan 8.290 nan 0.000 0.576 340 S N -1.575 114.079 115.700 -0.077 0.000 2.596 340 S HA 0.623 5.107 4.470 0.023 0.000 0.270 340 S C -0.721 173.445 174.600 -0.723 0.000 1.155 340 S CA 0.370 58.280 58.200 -0.484 0.000 0.827 340 S CB 2.148 65.222 63.200 -0.211 0.000 1.130 340 S HN 1.246 nan 8.310 nan 0.000 0.467 341 E N 0.848 120.479 120.200 -0.948 0.000 1.944 341 E HA 0.418 4.782 4.350 0.023 0.000 0.272 341 E C -0.594 175.886 176.600 -0.200 0.000 1.195 341 E CA 0.173 56.283 56.400 -0.483 0.000 0.926 341 E CB 0.104 29.621 29.700 -0.305 0.000 1.051 341 E HN 0.625 nan 8.360 nan 0.000 0.404 342 T N 1.827 116.314 114.554 -0.111 0.000 2.802 342 T HA 0.761 5.125 4.350 0.023 0.000 0.311 342 T C -1.834 172.854 174.700 -0.019 0.000 1.405 342 T CA 0.134 62.200 62.100 -0.055 0.000 1.016 342 T CB 1.511 70.345 68.868 -0.056 0.000 1.352 342 T HN 0.524 nan 8.240 nan 0.000 0.498 343 A N 0.000 122.814 122.820 -0.009 0.000 2.254 343 A HA 0.000 4.334 4.320 0.023 0.000 0.244 343 A CA 0.000 52.038 52.037 0.001 0.000 0.836 343 A CB 0.000 19.004 19.000 0.007 0.000 0.831 343 A HN 0.000 nan 8.150 nan 0.000 0.486