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 2hih_1_A DATA FIRST_RESID 7 DATA SEQUENCE AVQNPENPKN KDPFVFVHGF TGFVGEVAAK GENYWGGTKA NLRNHLRKAG DATA SEQUENCE YETYEASVSA LASNHERAVE LYYYLKGGRV DYGAAHSEKY GHERYGKTYE DATA SEQUENCE GVLKDWKPGH PVHFIGHSMG GQTIRLLEHY LRFGDKAEIA YQQQHGGIIS DATA SEQUENCE ELFKGGQDNM VTSITTIATP HNGTHASDDI GNTPTIRNIL YSFAQMSSHL DATA SEQUENCE GTIDFGMDHW GFKRKDGESL TDYNKRIAES KIWDSEDTGL YDLTREGAEK DATA SEQUENCE INQKTELNPN IYYKTYTGVA THETQLGKHI ADLGMEFTKI LTGNYIGSVD DATA SEQUENCE DILWRPNDGL VSEISSQHPS DEKNISVDEN SELHKGTWQV MPTMKGWDHS DATA SEQUENCE DFIGNDALDT KHSAIELTNF YHSISDYLMR IEKAEST 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.586 177.584 0.004 0.000 1.274 7 A CA 0.000 52.044 52.037 0.011 0.000 0.836 7 A CB 0.000 19.005 19.000 0.009 0.000 0.831 8 V N 1.596 121.508 119.914 -0.003 0.000 2.694 8 V HA 0.378 4.501 4.120 0.006 0.000 0.306 8 V C 0.136 176.217 176.094 -0.023 0.000 1.054 8 V CA -0.003 62.288 62.300 -0.014 0.000 1.161 8 V CB 0.440 32.252 31.823 -0.019 0.000 0.916 8 V HN 0.491 nan 8.190 nan 0.000 0.490 9 Q N 3.380 123.164 119.800 -0.027 0.000 2.316 9 Q HA 0.340 4.683 4.340 0.006 0.000 0.215 9 Q C 0.034 175.997 176.000 -0.063 0.000 1.020 9 Q CA -0.497 55.285 55.803 -0.036 0.000 0.970 9 Q CB 0.369 29.092 28.738 -0.024 0.000 1.187 9 Q HN 0.895 nan 8.270 nan 0.000 0.546 10 N N 1.301 119.949 118.700 -0.085 0.000 2.415 10 N HA 0.188 4.931 4.740 0.006 0.000 0.248 10 N C -2.228 173.233 175.510 -0.083 0.000 1.271 10 N CA -0.815 52.165 53.050 -0.117 0.000 0.913 10 N CB -0.176 38.212 38.487 -0.165 0.000 1.129 10 N HN 0.213 nan 8.380 nan 0.000 0.444 11 P HA 0.083 nan 4.420 nan 0.000 0.271 11 P C 0.617 177.880 177.300 -0.061 0.000 1.218 11 P CA -0.178 62.875 63.100 -0.080 0.000 0.780 11 P CB 0.737 32.375 31.700 -0.103 0.000 0.901 12 E N 2.829 122.999 120.200 -0.051 0.000 2.038 12 E HA -0.240 4.113 4.350 0.006 0.000 0.195 12 E C 0.220 176.796 176.600 -0.041 0.000 1.000 12 E CA 1.505 57.882 56.400 -0.039 0.000 0.803 12 E CB -0.247 29.433 29.700 -0.035 0.000 0.750 12 E HN 0.431 nan 8.360 nan 0.000 0.448 13 N N 0.868 119.537 118.700 -0.052 0.000 2.776 13 N HA 0.251 4.994 4.740 0.006 0.000 0.245 13 N C -2.701 172.765 175.510 -0.074 0.000 1.121 13 N CA -1.832 51.186 53.050 -0.053 0.000 0.852 13 N CB 1.132 39.590 38.487 -0.048 0.000 1.142 13 N HN 0.063 nan 8.380 nan 0.000 0.514 14 P HA 0.164 nan 4.420 nan 0.000 0.278 14 P C -0.131 177.108 177.300 -0.101 0.000 1.238 14 P CA -0.317 62.720 63.100 -0.105 0.000 0.794 14 P CB 1.504 33.149 31.700 -0.091 0.000 0.955 15 K N 0.949 121.255 120.400 -0.157 0.000 2.288 15 K HA -0.013 4.310 4.320 0.006 0.000 0.201 15 K C 0.955 177.554 176.600 -0.002 0.000 1.048 15 K CA 0.755 56.970 56.287 -0.119 0.000 0.956 15 K CB -0.209 32.136 32.500 -0.258 0.000 0.746 15 K HN 0.587 nan 8.250 nan 0.000 0.461 16 N N 1.307 120.021 118.700 0.022 0.000 2.443 16 N HA 0.037 4.780 4.740 0.006 0.000 0.295 16 N C 0.199 175.723 175.510 0.023 0.000 1.076 16 N CA -0.434 52.651 53.050 0.059 0.000 0.919 16 N CB 1.668 40.153 38.487 -0.002 0.000 1.176 16 N HN -0.037 nan 8.380 nan 0.000 0.487 17 K N -0.418 120.017 120.400 0.058 0.000 2.356 17 K HA 0.175 4.498 4.320 0.006 0.000 0.195 17 K C -0.793 175.834 176.600 0.045 0.000 1.037 17 K CA 0.376 56.687 56.287 0.041 0.000 1.014 17 K CB 0.291 32.810 32.500 0.031 0.000 0.815 17 K HN 0.327 nan 8.250 nan 0.000 0.507 18 D N 2.763 123.205 120.400 0.070 0.000 2.381 18 D HA 0.280 4.924 4.640 0.006 0.000 0.235 18 D C -2.656 173.717 176.300 0.122 0.000 1.068 18 D CA -2.176 51.838 54.000 0.024 0.000 0.832 18 D CB 1.607 42.280 40.800 -0.212 0.000 1.101 18 D HN -0.020 nan 8.370 nan 0.000 0.515 19 P HA 0.033 nan 4.420 nan 0.000 0.266 19 P C -0.343 177.090 177.300 0.222 0.000 1.195 19 P CA -0.130 63.016 63.100 0.076 0.000 0.768 19 P CB 0.275 32.076 31.700 0.168 0.000 0.838 20 F N 1.882 121.862 119.950 0.050 0.000 2.444 20 F HA 0.179 4.710 4.527 0.007 0.000 0.360 20 F C 0.490 176.250 175.800 -0.068 0.000 1.106 20 F CA -0.897 57.050 58.000 -0.090 0.000 1.170 20 F CB -0.183 38.736 39.000 -0.134 0.000 1.113 20 F HN -0.059 nan 8.300 nan 0.000 0.521 21 V N 5.549 125.462 119.914 -0.002 0.000 2.347 21 V HA 0.323 4.447 4.120 0.006 0.000 0.280 21 V C -0.260 175.810 176.094 -0.041 0.000 1.021 21 V CA -0.786 61.561 62.300 0.078 0.000 0.847 21 V CB 0.762 32.602 31.823 0.028 0.000 0.990 21 V HN 0.358 nan 8.190 nan 0.000 0.444 22 F N 3.623 123.561 119.950 -0.021 0.000 2.404 22 F HA 0.598 5.128 4.527 0.005 0.000 0.339 22 F C 0.232 176.048 175.800 0.026 0.000 1.105 22 F CA -0.630 57.243 58.000 -0.212 0.000 1.087 22 F CB 1.768 40.217 39.000 -0.918 0.000 1.143 22 F HN 0.169 nan 8.300 nan 0.000 0.491 23 V N 3.297 123.442 119.914 0.384 0.000 2.376 23 V HA 0.215 4.339 4.120 0.006 0.000 0.287 23 V C -0.179 176.190 176.094 0.459 0.000 1.015 23 V CA -0.985 61.472 62.300 0.261 0.000 0.834 23 V CB 0.581 32.430 31.823 0.044 0.000 1.001 23 V HN 0.846 nan 8.190 nan 0.000 0.428 24 H N 2.814 122.090 119.070 0.344 0.000 2.654 24 H HA 0.730 5.289 4.556 0.005 0.000 0.376 24 H C 0.627 175.921 175.328 -0.057 0.000 1.503 24 H CA 0.396 56.345 56.048 -0.164 0.000 1.464 24 H CB 0.608 29.786 29.762 -0.973 0.000 1.565 24 H HN 0.620 nan 8.280 nan 0.000 0.614 25 G N -0.880 108.032 108.800 0.187 0.000 3.039 25 G HA2 0.299 4.262 3.960 0.006 0.000 0.159 25 G HA3 0.299 4.262 3.960 0.006 0.000 0.159 25 G C -1.144 173.951 174.900 0.324 0.000 1.284 25 G CA -0.921 44.334 45.100 0.258 0.000 0.996 25 G HN 0.585 nan 8.290 nan 0.000 0.592 26 F N 1.985 122.036 119.950 0.169 0.000 2.495 26 F HA 0.329 4.860 4.527 0.006 0.000 0.365 26 F C 1.636 177.532 175.800 0.161 0.000 1.090 26 F CA 0.826 58.911 58.000 0.142 0.000 1.235 26 F CB 0.312 39.380 39.000 0.113 0.000 1.119 26 F HN 0.917 nan 8.300 nan 0.000 0.562 27 T N 1.571 115.823 114.554 -0.503 0.000 4.331 27 T HA -0.178 4.175 4.350 0.006 0.000 0.323 27 T C 0.088 174.697 174.700 -0.151 0.000 0.836 27 T CA 0.457 62.374 62.100 -0.305 0.000 1.985 27 T CB -2.497 66.311 68.868 -0.102 0.000 1.919 27 T HN 1.316 nan 8.240 nan 0.000 0.905 28 G N 0.137 108.743 108.800 -0.323 0.000 2.348 28 G HA2 0.629 4.592 3.960 0.006 0.000 0.312 28 G HA3 0.629 4.592 3.960 0.006 0.000 0.312 28 G C -0.752 173.482 174.900 -1.111 0.000 1.126 28 G CA -1.006 43.813 45.100 -0.468 0.000 0.865 28 G HN 0.366 nan 8.290 nan 0.000 0.474 29 F N 1.274 120.944 119.950 -0.465 0.000 2.539 29 F HA 0.543 5.073 4.527 0.006 0.000 0.318 29 F C 0.237 175.899 175.800 -0.231 0.000 1.135 29 F CA -0.936 56.853 58.000 -0.352 0.000 0.915 29 F CB 2.408 41.310 39.000 -0.164 0.000 1.176 29 F HN 0.497 nan 8.300 nan 0.000 0.440 30 V N 0.350 120.253 119.914 -0.018 0.000 3.074 30 V HA 1.038 5.161 4.120 0.006 0.000 0.314 30 V C 0.293 176.481 176.094 0.157 0.000 1.117 30 V CA -0.124 62.250 62.300 0.123 0.000 1.014 30 V CB 1.108 33.056 31.823 0.209 0.000 1.057 30 V HN 1.364 nan 8.190 nan 0.000 0.438 31 G N 2.341 111.241 108.800 0.167 0.000 2.591 31 G HA2 -0.275 3.688 3.960 0.006 0.000 0.298 31 G HA3 -0.275 3.688 3.960 0.006 0.000 0.298 31 G C 0.243 175.218 174.900 0.125 0.000 1.195 31 G CA 0.783 45.977 45.100 0.157 0.000 0.989 31 G HN 1.168 nan 8.290 nan 0.000 0.551 32 E N 0.674 120.949 120.200 0.124 0.000 2.423 32 E HA 0.361 4.714 4.350 0.006 0.000 0.198 32 E C 1.561 178.212 176.600 0.086 0.000 1.038 32 E CA 0.449 56.903 56.400 0.090 0.000 1.011 32 E CB 0.477 30.226 29.700 0.081 0.000 1.118 32 E HN 0.814 nan 8.360 nan 0.000 0.451 33 V N -3.684 116.297 119.914 0.112 0.000 3.477 33 V HA 0.468 4.592 4.120 0.006 0.000 0.297 33 V C 0.762 176.916 176.094 0.100 0.000 1.433 33 V CA -0.286 62.088 62.300 0.123 0.000 1.052 33 V CB 0.292 32.231 31.823 0.193 0.000 0.895 33 V HN 0.104 nan 8.190 nan 0.000 0.438 34 A N 0.941 123.808 122.820 0.079 0.000 2.259 34 A HA 0.910 5.233 4.320 0.006 0.000 0.278 34 A C 0.511 178.058 177.584 -0.062 0.000 1.107 34 A CA 0.207 52.250 52.037 0.011 0.000 0.828 34 A CB 0.658 19.703 19.000 0.073 0.000 1.111 34 A HN 1.180 nan 8.150 nan 0.000 0.498 35 A N -0.788 121.973 122.820 -0.099 0.000 2.269 35 A HA 0.594 4.918 4.320 0.006 0.000 0.327 35 A C 1.095 178.656 177.584 -0.038 0.000 1.112 35 A CA -0.158 51.826 52.037 -0.088 0.000 0.865 35 A CB 0.289 19.212 19.000 -0.128 0.000 1.227 35 A HN 0.890 nan 8.150 nan 0.000 0.498 36 K N -0.337 120.045 120.400 -0.030 0.000 2.203 36 K HA -0.322 4.001 4.320 0.006 0.000 0.206 36 K C 1.133 177.732 176.600 -0.003 0.000 0.722 36 K CA 2.568 58.847 56.287 -0.014 0.000 1.026 36 K CB -0.792 31.699 32.500 -0.015 0.000 0.713 36 K HN 0.993 nan 8.250 nan 0.000 0.773 37 G N 1.340 110.138 108.800 -0.003 0.000 3.969 37 G HA2 0.117 4.080 3.960 0.006 0.000 0.291 37 G HA3 0.117 4.080 3.960 0.006 0.000 0.291 37 G C -0.407 174.499 174.900 0.010 0.000 1.016 37 G CA -0.081 45.022 45.100 0.006 0.000 0.819 37 G HN 0.490 nan 8.290 nan 0.000 0.493 38 E N 0.232 120.436 120.200 0.007 0.000 2.344 38 E HA 0.238 4.592 4.350 0.006 0.000 0.270 38 E C -0.778 175.851 176.600 0.048 0.000 1.021 38 E CA -0.506 55.904 56.400 0.017 0.000 0.887 38 E CB 0.690 30.392 29.700 0.004 0.000 0.997 38 E HN 0.067 nan 8.360 nan 0.000 0.429 39 N N 3.583 122.311 118.700 0.048 0.000 2.483 39 N HA 0.086 4.830 4.740 0.006 0.000 0.267 39 N C -0.700 174.852 175.510 0.069 0.000 0.998 39 N CA -0.559 52.537 53.050 0.077 0.000 0.918 39 N CB 0.687 39.204 38.487 0.050 0.000 1.215 39 N HN 0.651 nan 8.380 nan 0.000 0.500 40 Y N 3.183 123.475 120.300 -0.014 0.000 2.109 40 Y HA 0.067 4.620 4.550 0.005 0.000 0.285 40 Y C -0.091 175.662 175.900 -0.245 0.000 1.131 40 Y CA 1.466 59.474 58.100 -0.153 0.000 1.121 40 Y CB 0.096 38.418 38.460 -0.230 0.000 0.987 40 Y HN 0.596 nan 8.280 nan 0.000 0.495 41 W N 1.338 122.737 121.300 0.164 0.000 2.081 41 W HA 0.412 5.075 4.660 0.005 0.000 0.433 41 W C 0.822 177.245 176.519 -0.160 0.000 0.876 41 W CA 0.674 58.000 57.345 -0.033 0.000 1.631 41 W CB 0.413 29.816 29.460 -0.094 0.000 1.757 41 W HN 0.450 nan 8.180 nan 0.000 0.298 42 G N 0.207 108.994 108.800 -0.021 0.000 2.705 42 G HA2 0.094 4.058 3.960 0.006 0.000 0.193 42 G HA3 0.094 4.058 3.960 0.006 0.000 0.193 42 G C 0.828 175.698 174.900 -0.051 0.000 1.015 42 G CA -0.320 44.755 45.100 -0.042 0.000 0.743 42 G HN 1.100 nan 8.290 nan 0.000 0.476 43 G N -0.247 108.515 108.800 -0.062 0.000 2.566 43 G HA2 -0.043 3.921 3.960 0.006 0.000 0.280 43 G HA3 -0.043 3.921 3.960 0.006 0.000 0.280 43 G C 1.398 176.282 174.900 -0.027 0.000 1.225 43 G CA 2.644 47.711 45.100 -0.055 0.000 0.966 43 G HN 1.944 nan 8.290 nan 0.000 0.560 44 T N -1.454 113.084 114.554 -0.027 0.000 3.067 44 T HA 0.219 4.572 4.350 0.006 0.000 0.261 44 T C 1.908 176.599 174.700 -0.016 0.000 1.110 44 T CA 1.662 63.752 62.100 -0.017 0.000 1.113 44 T CB 0.042 68.899 68.868 -0.017 0.000 0.917 44 T HN 0.642 nan 8.240 nan 0.000 0.499 45 K N 1.356 121.743 120.400 -0.022 0.000 2.137 45 K HA 0.472 4.795 4.320 0.006 0.000 0.202 45 K C 0.899 177.491 176.600 -0.014 0.000 1.052 45 K CA 0.772 57.048 56.287 -0.018 0.000 0.961 45 K CB 0.146 32.632 32.500 -0.023 0.000 0.741 45 K HN 0.483 nan 8.250 nan 0.000 0.452 46 A N 1.023 123.831 122.820 -0.021 0.000 2.612 46 A HA 0.315 4.638 4.320 0.006 0.000 0.293 46 A C -1.620 175.948 177.584 -0.028 0.000 1.075 46 A CA -0.801 51.219 52.037 -0.027 0.000 0.680 46 A CB 1.161 20.125 19.000 -0.060 0.000 1.279 46 A HN 0.070 nan 8.150 nan 0.000 0.411 47 N N 1.888 120.579 118.700 -0.015 0.000 2.678 47 N HA 0.287 5.031 4.740 0.006 0.000 0.231 47 N C 0.451 175.941 175.510 -0.033 0.000 1.038 47 N CA -0.294 52.751 53.050 -0.010 0.000 0.932 47 N CB 0.582 39.077 38.487 0.014 0.000 1.176 47 N HN 0.624 nan 8.380 nan 0.000 0.511 48 L N 1.881 123.036 121.223 -0.113 0.000 2.201 48 L HA -0.029 4.314 4.340 0.006 0.000 0.212 48 L C 2.532 179.299 176.870 -0.171 0.000 1.105 48 L CA 0.654 55.360 54.840 -0.223 0.000 0.775 48 L CB -0.101 41.663 42.059 -0.492 0.000 0.913 48 L HN 0.445 nan 8.230 nan 0.000 0.440 49 R N 0.325 120.737 120.500 -0.147 0.000 2.066 49 R HA -0.113 4.231 4.340 0.006 0.000 0.232 49 R C 2.034 178.313 176.300 -0.034 0.000 1.131 49 R CA 1.260 57.288 56.100 -0.121 0.000 0.955 49 R CB -0.137 30.111 30.300 -0.086 0.000 0.851 49 R HN 0.402 nan 8.270 nan 0.000 0.432 50 N N 0.025 118.724 118.700 -0.002 0.000 2.166 50 N HA -0.198 4.545 4.740 0.006 0.000 0.186 50 N C 1.630 177.171 175.510 0.052 0.000 1.019 50 N CA 1.444 54.506 53.050 0.020 0.000 0.856 50 N CB -0.458 38.045 38.487 0.028 0.000 0.993 50 N HN 0.477 nan 8.380 nan 0.000 0.426 51 H N -0.114 118.944 119.070 -0.021 0.000 2.333 51 H HA 0.072 4.631 4.556 0.005 0.000 0.302 51 H C 1.722 177.098 175.328 0.079 0.000 1.075 51 H CA 0.980 57.037 56.048 0.015 0.000 1.348 51 H CB -0.074 29.672 29.762 -0.026 0.000 1.393 51 H HN -0.055 nan 8.280 nan 0.000 0.509 52 L N 0.824 122.187 121.223 0.234 0.000 2.083 52 L HA -0.054 4.289 4.340 0.006 0.000 0.209 52 L C 2.414 179.395 176.870 0.185 0.000 1.083 52 L CA 1.524 56.543 54.840 0.299 0.000 0.752 52 L CB -0.708 41.517 42.059 0.278 0.000 0.899 52 L HN 0.301 nan 8.230 nan 0.000 0.433 53 R N -0.903 119.630 120.500 0.055 0.000 2.093 53 R HA -0.067 4.276 4.340 0.006 0.000 0.224 53 R C 2.142 178.409 176.300 -0.055 0.000 1.101 53 R CA 0.662 56.752 56.100 -0.017 0.000 0.979 53 R CB -0.136 30.135 30.300 -0.049 0.000 0.877 53 R HN 0.273 nan 8.270 nan 0.000 0.441 54 K N 0.347 120.715 120.400 -0.055 0.000 2.209 54 K HA -0.040 4.284 4.320 0.006 0.000 0.204 54 K C 1.757 178.289 176.600 -0.113 0.000 1.048 54 K CA 1.143 57.383 56.287 -0.079 0.000 0.940 54 K CB 0.068 32.525 32.500 -0.072 0.000 0.729 54 K HN 0.126 nan 8.250 nan 0.000 0.451 55 A N 0.057 122.805 122.820 -0.120 0.000 2.208 55 A HA 0.147 4.470 4.320 0.006 0.000 0.209 55 A C 1.323 178.712 177.584 -0.324 0.000 1.161 55 A CA 1.019 52.966 52.037 -0.151 0.000 0.782 55 A CB -0.061 18.942 19.000 0.004 0.000 0.816 55 A HN 0.410 nan 8.150 nan 0.000 0.477 56 G N -2.809 105.813 108.800 -0.296 0.000 2.168 56 G HA2 -0.200 3.763 3.960 0.006 0.000 0.197 56 G HA3 -0.200 3.763 3.960 0.006 0.000 0.197 56 G C -0.180 174.460 174.900 -0.434 0.000 0.997 56 G CA 0.005 44.882 45.100 -0.373 0.000 0.658 56 G HN 0.354 nan 8.290 nan 0.000 0.513 57 Y N 0.681 120.902 120.300 -0.132 0.000 2.387 57 Y HA 0.607 5.160 4.550 0.006 0.000 0.330 57 Y C 0.645 176.375 175.900 -0.282 0.000 1.133 57 Y CA -1.144 56.800 58.100 -0.261 0.000 1.152 57 Y CB 1.186 39.464 38.460 -0.302 0.000 1.215 57 Y HN 0.174 nan 8.280 nan 0.000 0.466 58 E N 2.178 122.263 120.200 -0.192 0.000 2.089 58 E HA 0.290 4.644 4.350 0.006 0.000 0.284 58 E C -0.789 175.640 176.600 -0.285 0.000 1.023 58 E CA -0.331 55.929 56.400 -0.232 0.000 0.819 58 E CB 0.465 30.075 29.700 -0.150 0.000 1.076 58 E HN 0.743 nan 8.360 nan 0.000 0.396 59 T N 1.473 115.832 114.554 -0.325 0.000 2.916 59 T HA 0.551 4.905 4.350 0.006 0.000 0.292 59 T C -0.999 173.425 174.700 -0.460 0.000 1.055 59 T CA -0.604 61.411 62.100 -0.141 0.000 1.009 59 T CB 0.900 69.840 68.868 0.119 0.000 1.118 59 T HN 0.331 nan 8.240 nan 0.000 0.497 60 Y N -0.590 119.826 120.300 0.193 0.000 2.534 60 Y HA 0.538 5.092 4.550 0.005 0.000 0.345 60 Y C -0.179 175.846 175.900 0.208 0.000 1.031 60 Y CA -1.044 57.172 58.100 0.193 0.000 1.022 60 Y CB 2.329 40.918 38.460 0.215 0.000 1.292 60 Y HN 0.702 nan 8.280 nan 0.000 0.459 61 E N 1.742 122.128 120.200 0.309 0.000 2.102 61 E HA 0.624 4.978 4.350 0.006 0.000 0.263 61 E C -0.776 175.858 176.600 0.056 0.000 0.894 61 E CA -0.740 55.768 56.400 0.180 0.000 0.746 61 E CB 1.201 30.993 29.700 0.154 0.000 1.129 61 E HN 0.679 nan 8.360 nan 0.000 0.416 62 A N 2.782 125.504 122.820 -0.162 0.000 2.445 62 A HA 0.211 4.534 4.320 0.006 0.000 0.242 62 A C 0.168 177.532 177.584 -0.366 0.000 1.075 62 A CA -0.055 51.484 52.037 -0.830 0.000 0.777 62 A CB 0.792 19.469 19.000 -0.537 0.000 1.013 62 A HN 0.437 nan 8.150 nan 0.000 0.493 63 S N 0.566 116.012 115.700 -0.424 0.000 2.594 63 S HA 0.545 5.019 4.470 0.006 0.000 0.322 63 S C -0.394 174.341 174.600 0.224 0.000 1.085 63 S CA -0.174 58.103 58.200 0.127 0.000 1.116 63 S CB -0.021 63.336 63.200 0.262 0.000 0.979 63 S HN 1.538 nan 8.310 nan 0.000 0.465 64 V N 2.275 122.342 119.914 0.255 0.000 3.126 64 V HA 0.789 4.912 4.120 0.006 0.000 0.314 64 V C 0.374 176.595 176.094 0.210 0.000 1.138 64 V CA -1.064 61.339 62.300 0.172 0.000 1.034 64 V CB 1.315 33.120 31.823 -0.029 0.000 1.075 64 V HN 0.677 nan 8.190 nan 0.000 0.442 65 S N 0.860 116.660 115.700 0.167 0.000 2.558 65 S HA 0.399 4.872 4.470 0.006 0.000 0.288 65 S C 1.324 175.977 174.600 0.088 0.000 1.318 65 S CA 0.309 58.591 58.200 0.136 0.000 1.056 65 S CB 0.853 64.148 63.200 0.157 0.000 0.853 65 S HN 1.773 nan 8.310 nan 0.000 0.505 66 A N 4.382 127.175 122.820 -0.045 0.000 1.898 66 A HA 0.196 4.520 4.320 0.006 0.000 0.214 66 A C 1.835 179.347 177.584 -0.119 0.000 1.183 66 A CA 0.851 52.754 52.037 -0.222 0.000 0.622 66 A CB -0.401 18.267 19.000 -0.553 0.000 0.824 66 A HN 0.840 nan 8.150 nan 0.000 0.444 67 L N -1.305 119.972 121.223 0.091 0.000 2.701 67 L HA 0.324 4.667 4.340 0.006 0.000 0.238 67 L C 1.290 178.403 176.870 0.404 0.000 1.106 67 L CA 0.004 55.001 54.840 0.261 0.000 0.898 67 L CB -0.136 42.109 42.059 0.310 0.000 1.188 67 L HN 0.326 nan 8.230 nan 0.000 0.508 68 A N 0.741 123.739 122.820 0.297 0.000 2.327 68 A HA 0.376 4.699 4.320 0.006 0.000 0.255 68 A C 0.812 178.537 177.584 0.235 0.000 1.099 68 A CA 0.042 52.238 52.037 0.266 0.000 0.801 68 A CB 0.238 19.339 19.000 0.168 0.000 1.062 68 A HN 0.312 nan 8.150 nan 0.000 0.496 69 S N 0.178 115.990 115.700 0.187 0.000 2.608 69 S HA 0.064 4.537 4.470 0.006 0.000 0.261 69 S C 0.835 175.524 174.600 0.149 0.000 1.314 69 S CA -0.131 58.171 58.200 0.170 0.000 0.992 69 S CB 0.355 63.651 63.200 0.161 0.000 0.935 69 S HN 0.650 nan 8.310 nan 0.000 0.564 70 N N 0.519 119.307 118.700 0.146 0.000 2.289 70 N HA -0.153 4.591 4.740 0.006 0.000 0.184 70 N C 1.552 177.152 175.510 0.149 0.000 1.016 70 N CA 1.518 54.640 53.050 0.119 0.000 0.872 70 N CB -0.796 37.746 38.487 0.092 0.000 0.973 70 N HN 0.903 nan 8.380 nan 0.000 0.433 71 H N 1.244 120.384 119.070 0.116 0.000 2.270 71 H HA -0.078 4.481 4.556 0.005 0.000 0.299 71 H C 1.787 177.200 175.328 0.141 0.000 1.077 71 H CA 2.007 58.157 56.048 0.170 0.000 1.294 71 H CB 0.015 29.806 29.762 0.048 0.000 1.371 71 H HN -0.006 nan 8.280 nan 0.000 0.491 72 E N 0.213 120.442 120.200 0.050 0.000 2.065 72 E HA -0.191 4.162 4.350 0.006 0.000 0.201 72 E C 2.460 179.115 176.600 0.091 0.000 1.016 72 E CA 1.755 58.106 56.400 -0.081 0.000 0.818 72 E CB -0.096 29.400 29.700 -0.341 0.000 0.749 72 E HN 0.458 nan 8.360 nan 0.000 0.453 73 R N -0.549 119.995 120.500 0.073 0.000 2.115 73 R HA 0.045 4.388 4.340 0.006 0.000 0.230 73 R C 2.197 178.532 176.300 0.059 0.000 1.111 73 R CA 0.993 57.138 56.100 0.075 0.000 0.976 73 R CB -0.174 30.154 30.300 0.046 0.000 0.870 73 R HN 0.152 nan 8.270 nan 0.000 0.445 74 A N 0.459 123.317 122.820 0.063 0.000 1.929 74 A HA -0.058 4.265 4.320 0.006 0.000 0.216 74 A C 2.247 179.907 177.584 0.127 0.000 1.176 74 A CA 0.988 53.066 52.037 0.067 0.000 0.628 74 A CB -0.261 18.790 19.000 0.085 0.000 0.816 74 A HN 0.094 nan 8.150 nan 0.000 0.444 75 V N 0.065 120.058 119.914 0.132 0.000 2.307 75 V HA -0.247 3.876 4.120 0.006 0.000 0.245 75 V C 2.354 178.626 176.094 0.297 0.000 1.045 75 V CA 2.236 64.642 62.300 0.178 0.000 1.024 75 V CB -0.856 31.064 31.823 0.161 0.000 0.651 75 V HN 0.629 nan 8.190 nan 0.000 0.449 76 E N -0.089 120.260 120.200 0.248 0.000 2.160 76 E HA -0.221 4.132 4.350 0.006 0.000 0.195 76 E C 2.212 178.808 176.600 -0.005 0.000 0.991 76 E CA 1.170 57.688 56.400 0.197 0.000 0.810 76 E CB -0.162 29.698 29.700 0.266 0.000 0.742 76 E HN 0.470 nan 8.360 nan 0.000 0.466 77 L N 0.031 121.279 121.223 0.042 0.000 2.056 77 L HA -0.201 4.142 4.340 0.006 0.000 0.207 77 L C 2.380 179.310 176.870 0.099 0.000 1.078 77 L CA 1.314 56.159 54.840 0.009 0.000 0.749 77 L CB -0.228 41.811 42.059 -0.034 0.000 0.901 77 L HN 0.245 nan 8.230 nan 0.000 0.433 78 Y N -0.283 120.048 120.300 0.052 0.000 2.128 78 Y HA -0.338 4.215 4.550 0.005 0.000 0.284 78 Y C 2.204 178.066 175.900 -0.063 0.000 1.154 78 Y CA 2.053 60.205 58.100 0.087 0.000 1.149 78 Y CB -0.537 37.873 38.460 -0.083 0.000 0.976 78 Y HN 0.158 nan 8.280 nan 0.000 0.505 79 Y N -1.758 118.544 120.300 0.004 0.000 2.395 79 Y HA -0.163 4.390 4.550 0.006 0.000 0.293 79 Y C 2.265 177.963 175.900 -0.337 0.000 1.123 79 Y CA 1.307 59.329 58.100 -0.130 0.000 1.227 79 Y CB -0.928 37.557 38.460 0.041 0.000 1.012 79 Y HN 0.335 nan 8.280 nan 0.000 0.552 80 Y N 0.244 120.176 120.300 -0.613 0.000 2.181 80 Y HA -0.248 4.305 4.550 0.006 0.000 0.288 80 Y C 1.741 177.466 175.900 -0.290 0.000 1.146 80 Y CA 1.603 59.301 58.100 -0.669 0.000 1.164 80 Y CB -0.447 37.658 38.460 -0.592 0.000 0.982 80 Y HN 0.032 nan 8.280 nan 0.000 0.515 81 L N -0.148 120.891 121.223 -0.307 0.000 2.034 81 L HA -0.098 4.245 4.340 0.006 0.000 0.203 81 L C 2.469 179.139 176.870 -0.334 0.000 1.074 81 L CA 1.616 56.194 54.840 -0.436 0.000 0.748 81 L CB -0.482 41.248 42.059 -0.548 0.000 0.905 81 L HN -0.004 nan 8.230 nan 0.000 0.439 82 K N -0.134 120.096 120.400 -0.283 0.000 2.305 82 K HA 0.121 4.445 4.320 0.006 0.000 0.199 82 K C 0.439 176.937 176.600 -0.170 0.000 1.047 82 K CA 0.547 56.677 56.287 -0.261 0.000 0.976 82 K CB 0.201 32.367 32.500 -0.557 0.000 0.765 82 K HN 0.330 nan 8.250 nan 0.000 0.474 83 G N -0.778 107.964 108.800 -0.097 0.000 2.722 83 G HA2 0.212 4.175 3.960 0.006 0.000 0.686 83 G HA3 0.212 4.175 3.960 0.006 0.000 0.686 83 G C -0.010 175.005 174.900 0.192 0.000 1.282 83 G CA -0.543 44.587 45.100 0.050 0.000 0.817 83 G HN 0.659 nan 8.290 nan 0.000 0.605 84 G N 0.229 109.175 108.800 0.243 0.000 2.359 84 G HA2 0.515 4.478 3.960 0.006 0.000 0.303 84 G HA3 0.515 4.478 3.960 0.006 0.000 0.303 84 G C -0.353 174.601 174.900 0.091 0.000 1.293 84 G CA 0.197 45.437 45.100 0.234 0.000 0.964 84 G HN 1.456 nan 8.290 nan 0.000 0.531 85 R N 0.329 120.785 120.500 -0.073 0.000 2.216 85 R HA 0.495 4.839 4.340 0.006 0.000 0.332 85 R C 0.299 176.259 176.300 -0.566 0.000 1.056 85 R CA -0.470 55.506 56.100 -0.208 0.000 0.901 85 R CB 0.770 30.978 30.300 -0.153 0.000 1.039 85 R HN 0.478 nan 8.270 nan 0.000 0.456 86 V N 4.710 124.277 119.914 -0.577 0.000 2.584 86 V HA -0.113 4.011 4.120 0.006 0.000 0.303 86 V C 0.315 176.056 176.094 -0.589 0.000 1.035 86 V CA 0.821 62.619 62.300 -0.837 0.000 1.172 86 V CB 0.623 32.148 31.823 -0.496 0.000 0.896 86 V HN 0.712 nan 8.190 nan 0.000 0.486 87 D N 4.206 124.292 120.400 -0.524 0.000 2.454 87 D HA 0.283 4.927 4.640 0.006 0.000 0.247 87 D C 0.144 176.419 176.300 -0.042 0.000 1.129 87 D CA -0.499 53.393 54.000 -0.180 0.000 0.877 87 D CB 0.825 41.687 40.800 0.102 0.000 1.082 87 D HN 0.416 nan 8.370 nan 0.000 0.537 88 Y N 2.393 122.740 120.300 0.079 0.000 2.571 88 Y HA 0.290 4.844 4.550 0.005 0.000 0.294 88 Y C 1.629 177.700 175.900 0.284 0.000 1.141 88 Y CA 0.703 58.923 58.100 0.199 0.000 1.308 88 Y CB -0.096 38.489 38.460 0.208 0.000 1.002 88 Y HN 0.596 nan 8.280 nan 0.000 0.551 89 G N -0.936 108.022 108.800 0.263 0.000 3.069 89 G HA2 0.152 4.116 3.960 0.006 0.000 0.686 89 G HA3 0.152 4.116 3.960 0.006 0.000 0.686 89 G C 0.573 175.360 174.900 -0.188 0.000 1.161 89 G CA -0.550 44.536 45.100 -0.024 0.000 0.804 89 G HN 0.397 nan 8.290 nan 0.000 0.608 90 A N 1.636 124.286 122.820 -0.284 0.000 1.877 90 A HA 0.341 4.664 4.320 0.006 0.000 0.216 90 A C 2.871 179.984 177.584 -0.786 0.000 1.186 90 A CA 3.130 54.894 52.037 -0.456 0.000 0.620 90 A CB -0.741 18.049 19.000 -0.349 0.000 0.822 90 A HN 2.456 nan 8.150 nan 0.000 0.443 91 A N -0.919 121.340 122.820 -0.935 0.000 1.855 91 A HA -0.131 4.192 4.320 0.006 0.000 0.215 91 A C 2.031 179.309 177.584 -0.509 0.000 1.191 91 A CA 2.001 53.508 52.037 -0.883 0.000 0.613 91 A CB -0.999 17.652 19.000 -0.580 0.000 0.829 91 A HN 0.792 nan 8.150 nan 0.000 0.442 92 H N 0.154 118.939 119.070 -0.476 0.000 2.352 92 H HA -0.091 4.468 4.556 0.005 0.000 0.299 92 H C 2.180 177.300 175.328 -0.347 0.000 1.097 92 H CA 2.185 58.014 56.048 -0.365 0.000 1.311 92 H CB -0.064 29.468 29.762 -0.383 0.000 1.377 92 H HN 0.397 nan 8.280 nan 0.000 0.504 93 S N -0.378 115.098 115.700 -0.373 0.000 2.383 93 S HA -0.136 4.337 4.470 0.006 0.000 0.227 93 S C 2.018 176.280 174.600 -0.564 0.000 1.026 93 S CA 1.197 58.996 58.200 -0.667 0.000 0.981 93 S CB -0.137 62.786 63.200 -0.461 0.000 0.818 93 S HN 0.515 nan 8.310 nan 0.000 0.472 94 E N 1.721 121.653 120.200 -0.447 0.000 2.051 94 E HA -0.129 4.224 4.350 0.006 0.000 0.192 94 E C 2.048 178.450 176.600 -0.330 0.000 0.991 94 E CA 1.154 57.351 56.400 -0.338 0.000 0.799 94 E CB -0.089 29.419 29.700 -0.321 0.000 0.748 94 E HN 0.382 nan 8.360 nan 0.000 0.449 95 K N -0.783 119.357 120.400 -0.435 0.000 2.032 95 K HA -0.194 4.129 4.320 0.006 0.000 0.209 95 K C 1.525 177.818 176.600 -0.513 0.000 1.048 95 K CA 1.597 57.579 56.287 -0.509 0.000 0.927 95 K CB -0.190 31.880 32.500 -0.718 0.000 0.712 95 K HN 0.236 nan 8.250 nan 0.000 0.441 96 Y N -0.439 119.656 120.300 -0.342 0.000 2.523 96 Y HA 0.207 4.760 4.550 0.005 0.000 0.279 96 Y C 1.073 176.942 175.900 -0.052 0.000 1.139 96 Y CA 0.575 58.565 58.100 -0.183 0.000 1.296 96 Y CB 0.625 38.957 38.460 -0.213 0.000 1.045 96 Y HN 0.368 nan 8.280 nan 0.000 0.538 97 G N 1.147 109.895 108.800 -0.086 0.000 2.341 97 G HA2 -0.233 3.731 3.960 0.006 0.000 0.278 97 G HA3 -0.233 3.731 3.960 0.006 0.000 0.278 97 G C -0.409 174.479 174.900 -0.020 0.000 1.111 97 G CA 0.306 45.395 45.100 -0.019 0.000 0.982 97 G HN 0.684 nan 8.290 nan 0.000 0.502 98 H N -2.394 116.521 119.070 -0.258 0.000 2.960 98 H HA 0.801 5.361 4.556 0.005 0.000 0.338 98 H C -0.095 175.101 175.328 -0.221 0.000 1.261 98 H CA -0.948 54.853 56.048 -0.411 0.000 1.136 98 H CB 0.747 29.816 29.762 -1.155 0.000 1.875 98 H HN 0.032 nan 8.280 nan 0.000 0.550 99 E N 0.558 120.827 120.200 0.115 0.000 2.442 99 E HA -0.019 4.334 4.350 0.006 0.000 0.262 99 E C 0.713 177.440 176.600 0.210 0.000 1.004 99 E CA 0.002 56.489 56.400 0.146 0.000 0.928 99 E CB 1.164 30.975 29.700 0.185 0.000 0.937 99 E HN 0.718 nan 8.360 nan 0.000 0.446 100 R N 2.101 122.607 120.500 0.009 0.000 2.100 100 R HA -0.027 4.316 4.340 0.006 0.000 0.220 100 R C -0.036 176.099 176.300 -0.276 0.000 1.091 100 R CA 0.773 56.758 56.100 -0.192 0.000 0.986 100 R CB 0.295 30.281 30.300 -0.524 0.000 0.888 100 R HN 0.375 nan 8.270 nan 0.000 0.444 101 Y N -0.858 119.494 120.300 0.087 0.000 2.360 101 Y HA 0.516 5.070 4.550 0.006 0.000 0.337 101 Y C 0.810 176.694 175.900 -0.026 0.000 1.039 101 Y CA -0.539 57.526 58.100 -0.059 0.000 1.109 101 Y CB 1.906 40.336 38.460 -0.049 0.000 1.201 101 Y HN 0.043 nan 8.280 nan 0.000 0.458 102 G N 1.906 110.672 108.800 -0.058 0.000 3.039 102 G HA2 0.413 4.376 3.960 0.006 0.000 0.159 102 G HA3 0.413 4.376 3.960 0.006 0.000 0.159 102 G C -0.578 174.321 174.900 -0.001 0.000 1.284 102 G CA -1.040 44.075 45.100 0.025 0.000 0.996 102 G HN 0.463 nan 8.290 nan 0.000 0.592 103 K N -0.642 119.754 120.400 -0.006 0.000 2.202 103 K HA 0.414 4.737 4.320 0.006 0.000 0.238 103 K C -0.049 176.495 176.600 -0.094 0.000 1.070 103 K CA 0.306 56.551 56.287 -0.071 0.000 0.859 103 K CB 0.318 32.716 32.500 -0.170 0.000 1.140 103 K HN 0.569 nan 8.250 nan 0.000 0.515 104 T N -0.794 113.690 114.554 -0.117 0.000 2.840 104 T HA 0.377 4.730 4.350 0.006 0.000 0.287 104 T C -0.971 173.700 174.700 -0.048 0.000 0.991 104 T CA -0.814 61.260 62.100 -0.042 0.000 0.964 104 T CB 0.167 69.016 68.868 -0.032 0.000 0.954 104 T HN 0.281 nan 8.240 nan 0.000 0.438 105 Y N 1.789 122.113 120.300 0.040 0.000 2.316 105 Y HA 0.406 4.960 4.550 0.006 0.000 0.324 105 Y C 1.807 177.713 175.900 0.009 0.000 1.267 105 Y CA -0.897 57.234 58.100 0.051 0.000 1.311 105 Y CB 0.894 39.408 38.460 0.090 0.000 1.267 105 Y HN 0.618 nan 8.280 nan 0.000 0.516 106 E N 1.297 121.577 120.200 0.134 0.000 2.051 106 E HA 0.109 4.463 4.350 0.006 0.000 0.189 106 E C 0.442 177.040 176.600 -0.003 0.000 0.979 106 E CA 1.259 57.686 56.400 0.045 0.000 0.803 106 E CB -0.213 29.498 29.700 0.017 0.000 0.761 106 E HN 0.873 nan 8.360 nan 0.000 0.451 107 G N 0.756 109.512 108.800 -0.074 0.000 3.373 107 G HA2 -0.153 3.810 3.960 0.006 0.000 0.685 107 G HA3 -0.153 3.810 3.960 0.006 0.000 0.685 107 G C 0.516 175.260 174.900 -0.260 0.000 1.166 107 G CA 0.075 45.061 45.100 -0.190 0.000 1.063 107 G HN 0.200 nan 8.290 nan 0.000 0.481 108 V N 0.493 120.131 119.914 -0.460 0.000 2.951 108 V HA 0.501 4.625 4.120 0.006 0.000 0.255 108 V C 1.157 176.967 176.094 -0.473 0.000 1.088 108 V CA 1.239 63.268 62.300 -0.453 0.000 1.109 108 V CB 0.033 31.474 31.823 -0.637 0.000 0.724 108 V HN 0.729 nan 8.190 nan 0.000 0.471 109 L N 0.878 121.826 121.223 -0.458 0.000 2.480 109 L HA 0.430 4.773 4.340 0.006 0.000 0.253 109 L C 1.009 177.779 176.870 -0.167 0.000 1.324 109 L CA -0.262 54.385 54.840 -0.322 0.000 0.916 109 L CB 1.281 43.085 42.059 -0.425 0.000 1.160 109 L HN 0.061 nan 8.230 nan 0.000 0.503 110 K N -0.316 120.006 120.400 -0.130 0.000 2.211 110 K HA -0.111 4.212 4.320 0.006 0.000 0.203 110 K C 0.580 177.146 176.600 -0.057 0.000 1.050 110 K CA 1.033 57.267 56.287 -0.089 0.000 0.945 110 K CB 0.264 32.717 32.500 -0.079 0.000 0.732 110 K HN 0.397 nan 8.250 nan 0.000 0.451 111 D N -0.231 120.134 120.400 -0.058 0.000 2.363 111 D HA -0.080 4.564 4.640 0.006 0.000 0.220 111 D C -0.193 176.109 176.300 0.003 0.000 0.994 111 D CA 0.107 54.063 54.000 -0.074 0.000 0.890 111 D CB 0.003 40.719 40.800 -0.141 0.000 0.906 111 D HN 0.136 nan 8.370 nan 0.000 0.530 112 W N 3.385 124.586 121.300 -0.165 0.000 2.607 112 W HA 0.090 4.753 4.660 0.005 0.000 0.336 112 W C 0.500 176.961 176.519 -0.096 0.000 1.439 112 W CA -0.143 57.121 57.345 -0.134 0.000 1.346 112 W CB -0.396 28.951 29.460 -0.189 0.000 1.425 112 W HN -0.115 nan 8.180 nan 0.000 0.565 113 K N 5.456 125.744 120.400 -0.186 0.000 2.617 113 K HA 0.519 4.842 4.320 0.006 0.000 0.293 113 K C -3.041 173.447 176.600 -0.186 0.000 1.034 113 K CA -2.080 54.050 56.287 -0.261 0.000 0.884 113 K CB 1.266 33.698 32.500 -0.113 0.000 1.541 113 K HN -0.082 nan 8.250 nan 0.000 0.409 114 P HA 0.001 nan 4.420 nan 0.000 0.262 114 P C 0.567 177.824 177.300 -0.071 0.000 1.182 114 P CA 1.899 64.921 63.100 -0.129 0.000 0.761 114 P CB 0.401 32.030 31.700 -0.117 0.000 0.795 115 G N 2.353 111.089 108.800 -0.107 0.000 2.284 115 G HA2 -0.194 3.769 3.960 0.006 0.000 0.230 115 G HA3 -0.194 3.769 3.960 0.006 0.000 0.230 115 G C 0.172 174.847 174.900 -0.374 0.000 1.021 115 G CA -0.355 44.622 45.100 -0.205 0.000 0.619 115 G HN 0.688 nan 8.290 nan 0.000 0.510 116 H N 1.891 120.942 119.070 -0.031 0.000 2.340 116 H HA 0.330 4.889 4.556 0.006 0.000 0.233 116 H C -2.344 173.029 175.328 0.075 0.000 1.435 116 H CA -0.728 55.326 56.048 0.009 0.000 1.389 116 H CB 1.813 31.586 29.762 0.018 0.000 1.491 116 H HN 0.396 nan 8.280 nan 0.000 0.518 117 P HA 0.252 nan 4.420 nan 0.000 0.302 117 P C 0.014 177.318 177.300 0.007 0.000 1.307 117 P CA -0.614 62.546 63.100 0.099 0.000 0.754 117 P CB 2.023 33.701 31.700 -0.037 0.000 1.298 118 V N -0.833 119.004 119.914 -0.129 0.000 2.971 118 V HA 0.261 4.384 4.120 0.006 0.000 0.309 118 V C -0.473 175.342 176.094 -0.466 0.000 1.130 118 V CA -0.697 61.390 62.300 -0.354 0.000 0.964 118 V CB 1.999 33.424 31.823 -0.664 0.000 1.029 118 V HN 0.545 nan 8.190 nan 0.000 0.427 119 H N 3.732 122.682 119.070 -0.200 0.000 2.604 119 H HA 0.352 4.911 4.556 0.005 0.000 0.306 119 H C -1.094 174.070 175.328 -0.272 0.000 1.075 119 H CA -0.079 55.853 56.048 -0.192 0.000 1.357 119 H CB 0.840 30.516 29.762 -0.143 0.000 1.426 119 H HN 0.332 nan 8.280 nan 0.000 0.470 120 F N 3.790 123.728 119.950 -0.019 0.000 2.334 120 F HA 0.256 4.786 4.527 0.005 0.000 0.367 120 F C 0.205 175.947 175.800 -0.096 0.000 1.115 120 F CA -0.790 57.169 58.000 -0.068 0.000 1.116 120 F CB 0.279 39.275 39.000 -0.007 0.000 1.230 120 F HN 0.329 nan 8.300 nan 0.000 0.484 121 I N 3.015 123.567 120.570 -0.031 0.000 2.354 121 I HA 0.617 4.790 4.170 0.006 0.000 0.292 121 I C 0.481 176.670 176.117 0.120 0.000 0.989 121 I CA -0.210 61.044 61.300 -0.077 0.000 1.188 121 I CB 1.531 39.260 38.000 -0.451 0.000 1.342 121 I HN 0.595 nan 8.210 nan 0.000 0.457 122 G N 4.077 113.035 108.800 0.263 0.000 2.542 122 G HA2 0.427 4.391 3.960 0.006 0.000 0.311 122 G HA3 0.427 4.391 3.960 0.006 0.000 0.311 122 G C -1.699 173.485 174.900 0.473 0.000 1.298 122 G CA -0.357 44.963 45.100 0.368 0.000 0.973 122 G HN 0.637 nan 8.290 nan 0.000 0.487 123 H N 1.527 120.877 119.070 0.466 0.000 2.524 123 H HA 0.571 5.130 4.556 0.005 0.000 0.353 123 H C 0.688 176.121 175.328 0.176 0.000 1.136 123 H CA 0.404 56.625 56.048 0.289 0.000 1.193 123 H CB 1.988 31.916 29.762 0.277 0.000 1.558 123 H HN 0.817 nan 8.280 nan 0.000 0.515 124 S N 2.894 118.274 115.700 -0.534 0.000 3.949 124 S HA -0.345 4.128 4.470 0.006 0.000 0.626 124 S C 1.633 176.202 174.600 -0.051 0.000 2.168 124 S CA 1.552 59.586 58.200 -0.277 0.000 4.124 124 S CB -1.170 61.922 63.200 -0.179 0.000 0.220 124 S HN 0.864 nan 8.310 nan 0.000 0.750 125 M N 1.454 121.086 119.600 0.053 0.000 2.446 125 M HA -0.005 4.479 4.480 0.006 0.000 0.263 125 M C 1.885 178.210 176.300 0.041 0.000 1.066 125 M CA 2.011 57.341 55.300 0.049 0.000 1.087 125 M CB -1.080 31.596 32.600 0.127 0.000 1.406 125 M HN 0.699 nan 8.290 nan 0.000 0.459 126 G N -0.487 108.352 108.800 0.065 0.000 2.462 126 G HA2 -0.184 3.779 3.960 0.006 0.000 0.220 126 G HA3 -0.184 3.779 3.960 0.006 0.000 0.220 126 G C 1.334 176.269 174.900 0.058 0.000 1.121 126 G CA 0.843 45.978 45.100 0.058 0.000 0.758 126 G HN 0.603 nan 8.290 nan 0.000 0.559 127 G N 0.039 108.876 108.800 0.062 0.000 2.422 127 G HA2 -0.138 3.826 3.960 0.006 0.000 0.218 127 G HA3 -0.138 3.826 3.960 0.006 0.000 0.218 127 G C 1.766 176.728 174.900 0.103 0.000 1.140 127 G CA 0.907 46.061 45.100 0.091 0.000 0.775 127 G HN 0.510 nan 8.290 nan 0.000 0.545 128 Q N -0.239 119.578 119.800 0.028 0.000 2.083 128 Q HA -0.065 4.279 4.340 0.006 0.000 0.198 128 Q C 2.847 178.875 176.000 0.048 0.000 0.969 128 Q CA 1.574 57.412 55.803 0.058 0.000 0.838 128 Q CB -0.268 28.481 28.738 0.018 0.000 0.900 128 Q HN 0.395 nan 8.270 nan 0.000 0.436 129 T N 1.446 116.008 114.554 0.012 0.000 2.746 129 T HA -0.128 4.226 4.350 0.006 0.000 0.267 129 T C 1.883 176.533 174.700 -0.083 0.000 1.039 129 T CA 1.005 63.089 62.100 -0.026 0.000 1.142 129 T CB -0.183 68.653 68.868 -0.052 0.000 0.866 129 T HN 0.181 nan 8.240 nan 0.000 0.444 130 I N 0.624 121.128 120.570 -0.109 0.000 2.142 130 I HA -0.187 3.986 4.170 0.006 0.000 0.240 130 I C 2.788 178.877 176.117 -0.046 0.000 1.078 130 I CA 1.404 62.566 61.300 -0.230 0.000 1.343 130 I CB -0.297 37.609 38.000 -0.155 0.000 1.046 130 I HN 0.100 nan 8.210 nan 0.000 0.405 131 R N 0.274 120.839 120.500 0.109 0.000 2.105 131 R HA -0.162 4.182 4.340 0.006 0.000 0.239 131 R C 2.332 178.698 176.300 0.110 0.000 1.135 131 R CA 1.268 57.486 56.100 0.198 0.000 0.967 131 R CB -0.344 30.136 30.300 0.300 0.000 0.861 131 R HN 0.391 nan 8.270 nan 0.000 0.442 132 L N 0.590 121.822 121.223 0.014 0.000 2.156 132 L HA -0.108 4.236 4.340 0.006 0.000 0.208 132 L C 2.078 178.839 176.870 -0.182 0.000 1.095 132 L CA 0.778 55.544 54.840 -0.124 0.000 0.770 132 L CB -0.124 41.857 42.059 -0.131 0.000 0.914 132 L HN 0.236 nan 8.230 nan 0.000 0.439 133 L N 0.071 121.266 121.223 -0.047 0.000 2.027 133 L HA -0.193 4.150 4.340 0.006 0.000 0.206 133 L C 2.478 179.427 176.870 0.132 0.000 1.074 133 L CA 1.791 56.664 54.840 0.055 0.000 0.745 133 L CB -0.825 41.248 42.059 0.023 0.000 0.898 133 L HN 0.204 nan 8.230 nan 0.000 0.433 134 E N -1.046 119.238 120.200 0.140 0.000 2.204 134 E HA -0.316 4.037 4.350 0.006 0.000 0.195 134 E C 2.104 178.804 176.600 0.166 0.000 0.990 134 E CA 1.440 57.948 56.400 0.179 0.000 0.821 134 E CB -0.137 29.682 29.700 0.198 0.000 0.750 134 E HN 0.779 nan 8.360 nan 0.000 0.477 135 H N -0.777 118.347 119.070 0.089 0.000 2.299 135 H HA -0.139 4.420 4.556 0.005 0.000 0.302 135 H C 1.591 177.074 175.328 0.257 0.000 1.078 135 H CA 2.080 58.233 56.048 0.176 0.000 1.323 135 H CB -0.288 29.513 29.762 0.065 0.000 1.381 135 H HN 0.118 nan 8.280 nan 0.000 0.498 136 Y N 0.323 120.742 120.300 0.199 0.000 2.274 136 Y HA -0.135 4.419 4.550 0.006 0.000 0.290 136 Y C 2.586 178.463 175.900 -0.038 0.000 1.145 136 Y CA 0.874 59.041 58.100 0.111 0.000 1.203 136 Y CB -0.788 37.764 38.460 0.154 0.000 0.984 136 Y HN 0.234 nan 8.280 nan 0.000 0.533 137 L N -0.710 120.568 121.223 0.092 0.000 2.017 137 L HA -0.245 4.099 4.340 0.006 0.000 0.208 137 L C 2.700 179.497 176.870 -0.122 0.000 1.073 137 L CA 1.717 56.527 54.840 -0.050 0.000 0.745 137 L CB -0.384 41.660 42.059 -0.025 0.000 0.894 137 L HN 0.070 nan 8.230 nan 0.000 0.432 138 R N -0.844 119.544 120.500 -0.187 0.000 2.066 138 R HA -0.056 4.287 4.340 0.006 0.000 0.224 138 R C 1.885 177.865 176.300 -0.535 0.000 1.122 138 R CA 1.345 57.183 56.100 -0.436 0.000 0.974 138 R CB 0.046 29.956 30.300 -0.650 0.000 0.871 138 R HN 0.168 nan 8.270 nan 0.000 0.435 139 F N -0.480 119.389 119.950 -0.135 0.000 2.717 139 F HA 0.388 4.918 4.527 0.005 0.000 0.297 139 F C 1.382 177.158 175.800 -0.041 0.000 1.113 139 F CA 0.470 58.395 58.000 -0.126 0.000 1.319 139 F CB 0.433 39.275 39.000 -0.263 0.000 1.097 139 F HN 0.297 nan 8.300 nan 0.000 0.595 140 G N 0.648 109.541 108.800 0.154 0.000 2.552 140 G HA2 -0.264 3.699 3.960 0.006 0.000 0.265 140 G HA3 -0.264 3.699 3.960 0.006 0.000 0.265 140 G C -0.987 174.093 174.900 0.299 0.000 1.234 140 G CA 0.067 45.289 45.100 0.203 0.000 0.944 140 G HN 0.283 nan 8.290 nan 0.000 0.568 141 D N -0.540 119.987 120.400 0.212 0.000 2.575 141 D HA 0.421 5.064 4.640 0.006 0.000 0.250 141 D C 0.991 177.337 176.300 0.078 0.000 1.279 141 D CA -0.524 53.558 54.000 0.136 0.000 0.925 141 D CB 1.569 42.301 40.800 -0.113 0.000 1.261 141 D HN 0.473 nan 8.370 nan 0.000 0.567 142 K N 2.158 122.616 120.400 0.098 0.000 2.097 142 K HA -0.106 4.218 4.320 0.006 0.000 0.206 142 K C 1.742 178.369 176.600 0.044 0.000 1.049 142 K CA 1.430 57.760 56.287 0.072 0.000 0.933 142 K CB 0.158 32.701 32.500 0.072 0.000 0.717 142 K HN 0.451 nan 8.250 nan 0.000 0.442 143 A N 1.215 124.046 122.820 0.018 0.000 1.933 143 A HA -0.173 4.150 4.320 0.006 0.000 0.218 143 A C 1.845 179.423 177.584 -0.011 0.000 1.175 143 A CA 1.483 53.518 52.037 -0.003 0.000 0.628 143 A CB -0.329 18.645 19.000 -0.043 0.000 0.814 143 A HN 0.255 nan 8.150 nan 0.000 0.444 144 E N -0.045 120.103 120.200 -0.086 0.000 2.072 144 E HA -0.124 4.230 4.350 0.006 0.000 0.191 144 E C 1.982 178.620 176.600 0.063 0.000 0.985 144 E CA 1.056 57.403 56.400 -0.088 0.000 0.801 144 E CB -0.390 29.152 29.700 -0.263 0.000 0.750 144 E HN 0.737 nan 8.360 nan 0.000 0.452 145 I N 1.142 121.752 120.570 0.066 0.000 2.226 145 I HA -0.242 3.931 4.170 0.006 0.000 0.245 145 I C 2.469 178.640 176.117 0.090 0.000 1.100 145 I CA 1.120 62.471 61.300 0.086 0.000 1.374 145 I CB -0.294 37.751 38.000 0.075 0.000 1.057 145 I HN -0.011 nan 8.210 nan 0.000 0.413 146 A N -0.167 122.705 122.820 0.087 0.000 1.930 146 A HA -0.256 4.067 4.320 0.006 0.000 0.217 146 A C 2.275 179.930 177.584 0.118 0.000 1.175 146 A CA 1.310 53.397 52.037 0.083 0.000 0.627 146 A CB -0.903 18.140 19.000 0.071 0.000 0.815 146 A HN 0.513 nan 8.150 nan 0.000 0.443 147 Y N 0.909 121.223 120.300 0.024 0.000 2.200 147 Y HA -0.227 4.326 4.550 0.006 0.000 0.290 147 Y C 2.561 178.520 175.900 0.098 0.000 1.137 147 Y CA 2.271 60.398 58.100 0.045 0.000 1.163 147 Y CB -0.155 38.271 38.460 -0.056 0.000 0.988 147 Y HN 0.517 nan 8.280 nan 0.000 0.518 148 Q N -0.162 119.759 119.800 0.201 0.000 2.389 148 Q HA -0.095 4.248 4.340 0.006 0.000 0.204 148 Q C 1.883 177.919 176.000 0.061 0.000 0.944 148 Q CA 1.398 57.281 55.803 0.134 0.000 0.908 148 Q CB -0.340 28.494 28.738 0.160 0.000 1.002 148 Q HN 0.576 nan 8.270 nan 0.000 0.493 149 Q N -0.033 119.796 119.800 0.049 0.000 2.123 149 Q HA -0.160 4.184 4.340 0.006 0.000 0.199 149 Q C 2.107 178.092 176.000 -0.025 0.000 0.966 149 Q CA 1.596 57.409 55.803 0.017 0.000 0.845 149 Q CB 0.075 28.826 28.738 0.022 0.000 0.907 149 Q HN 0.667 nan 8.270 nan 0.000 0.439 150 Q N -1.237 118.537 119.800 -0.044 0.000 2.096 150 Q HA -0.140 4.204 4.340 0.006 0.000 0.197 150 Q C 0.805 176.635 176.000 -0.282 0.000 0.964 150 Q CA 1.292 57.009 55.803 -0.143 0.000 0.838 150 Q CB 0.277 28.951 28.738 -0.107 0.000 0.906 150 Q HN 0.494 nan 8.270 nan 0.000 0.444 151 H N -1.458 117.451 119.070 -0.269 0.000 2.827 151 H HA 0.326 4.886 4.556 0.006 0.000 0.269 151 H C 0.538 175.790 175.328 -0.126 0.000 1.031 151 H CA 0.427 56.319 56.048 -0.259 0.000 1.202 151 H CB 1.224 30.687 29.762 -0.499 0.000 1.511 151 H HN 0.475 nan 8.280 nan 0.000 0.517 152 G N 0.073 108.887 108.800 0.023 0.000 2.598 152 G HA2 0.133 4.097 3.960 0.006 0.000 0.244 152 G HA3 0.133 4.097 3.960 0.006 0.000 0.244 152 G C 0.530 175.482 174.900 0.087 0.000 1.302 152 G CA -0.160 44.966 45.100 0.045 0.000 0.903 152 G HN 1.170 nan 8.290 nan 0.000 0.575 153 G N -1.992 106.859 108.800 0.085 0.000 2.698 153 G HA2 0.233 4.196 3.960 0.006 0.000 0.225 153 G HA3 0.233 4.196 3.960 0.006 0.000 0.225 153 G C -0.167 174.800 174.900 0.112 0.000 1.345 153 G CA 0.117 45.282 45.100 0.109 0.000 0.871 153 G HN 1.660 nan 8.290 nan 0.000 0.540 154 I N 0.370 121.018 120.570 0.129 0.000 2.428 154 I HA 0.638 4.812 4.170 0.006 0.000 0.296 154 I C 0.666 176.874 176.117 0.152 0.000 0.985 154 I CA -0.685 60.691 61.300 0.127 0.000 1.260 154 I CB 1.639 39.714 38.000 0.125 0.000 1.389 154 I HN 0.642 nan 8.210 nan 0.000 0.484 155 I N 4.129 124.783 120.570 0.139 0.000 2.530 155 I HA 0.324 4.498 4.170 0.006 0.000 0.297 155 I C 0.181 176.385 176.117 0.146 0.000 1.011 155 I CA -0.275 61.124 61.300 0.165 0.000 1.107 155 I CB 1.834 39.926 38.000 0.153 0.000 1.285 155 I HN 0.562 nan 8.210 nan 0.000 0.436 156 S N 4.747 120.551 115.700 0.174 0.000 2.562 156 S HA 0.076 4.549 4.470 0.006 0.000 0.281 156 S C 1.168 175.730 174.600 -0.064 0.000 1.333 156 S CA -0.251 57.977 58.200 0.048 0.000 1.052 156 S CB 0.719 63.872 63.200 -0.079 0.000 0.884 156 S HN 0.722 nan 8.310 nan 0.000 0.506 157 E N 2.876 123.024 120.200 -0.086 0.000 2.171 157 E HA -0.185 4.168 4.350 0.006 0.000 0.197 157 E C 1.755 178.194 176.600 -0.268 0.000 0.997 157 E CA 0.916 57.245 56.400 -0.118 0.000 0.810 157 E CB -0.385 29.279 29.700 -0.059 0.000 0.738 157 E HN 0.686 nan 8.360 nan 0.000 0.467 158 L N -0.017 120.869 121.223 -0.562 0.000 2.093 158 L HA -0.108 4.235 4.340 0.006 0.000 0.208 158 L C 1.834 178.407 176.870 -0.494 0.000 1.085 158 L CA 1.512 55.871 54.840 -0.802 0.000 0.755 158 L CB -0.314 40.926 42.059 -1.366 0.000 0.904 158 L HN -0.083 nan 8.230 nan 0.000 0.435 159 F N -0.677 119.160 119.950 -0.190 0.000 2.754 159 F HA 0.136 4.667 4.527 0.005 0.000 0.297 159 F C 2.190 177.951 175.800 -0.065 0.000 1.122 159 F CA 0.163 58.079 58.000 -0.140 0.000 1.400 159 F CB -0.694 38.228 39.000 -0.130 0.000 1.117 159 F HN 0.012 nan 8.300 nan 0.000 0.587 160 K N 0.361 120.804 120.400 0.071 0.000 2.097 160 K HA 0.149 4.472 4.320 0.006 0.000 0.205 160 K C 1.337 177.955 176.600 0.030 0.000 1.050 160 K CA 0.825 57.141 56.287 0.048 0.000 0.938 160 K CB -0.474 32.033 32.500 0.011 0.000 0.718 160 K HN 0.379 nan 8.250 nan 0.000 0.442 161 G N -0.967 107.828 108.800 -0.007 0.000 2.681 161 G HA2 -0.122 3.842 3.960 0.006 0.000 0.220 161 G HA3 -0.122 3.842 3.960 0.006 0.000 0.220 161 G C 0.400 175.263 174.900 -0.061 0.000 1.353 161 G CA -0.152 44.935 45.100 -0.022 0.000 0.872 161 G HN 0.563 nan 8.290 nan 0.000 0.557 162 G N -1.506 107.240 108.800 -0.090 0.000 2.160 162 G HA2 -0.137 3.826 3.960 0.006 0.000 0.251 162 G HA3 -0.137 3.826 3.960 0.006 0.000 0.251 162 G C 0.330 175.157 174.900 -0.122 0.000 1.008 162 G CA 1.470 46.510 45.100 -0.101 0.000 0.724 162 G HN 1.214 nan 8.290 nan 0.000 0.514 163 Q N 0.345 120.055 119.800 -0.150 0.000 2.626 163 Q HA 0.332 4.675 4.340 0.006 0.000 0.239 163 Q C -0.650 175.244 176.000 -0.178 0.000 1.101 163 Q CA -0.570 55.135 55.803 -0.164 0.000 0.918 163 Q CB 0.787 29.417 28.738 -0.180 0.000 1.151 163 Q HN 0.377 nan 8.270 nan 0.000 0.531 164 D N 0.557 120.860 120.400 -0.162 0.000 2.487 164 D HA 0.234 4.877 4.640 0.006 0.000 0.262 164 D C 0.115 176.336 176.300 -0.131 0.000 1.130 164 D CA -0.071 53.840 54.000 -0.149 0.000 1.038 164 D CB 0.865 41.578 40.800 -0.145 0.000 1.142 164 D HN 0.391 nan 8.370 nan 0.000 0.575 165 N N 0.281 118.920 118.700 -0.103 0.000 2.754 165 N HA -0.209 4.534 4.740 0.006 0.000 0.248 165 N C 0.520 175.974 175.510 -0.093 0.000 1.093 165 N CA 0.507 53.504 53.050 -0.089 0.000 0.699 165 N CB -1.102 37.329 38.487 -0.092 0.000 1.016 165 N HN 0.530 nan 8.380 nan 0.000 0.552 166 M N -0.511 119.040 119.600 -0.082 0.000 2.304 166 M HA 0.117 4.600 4.480 0.006 0.000 0.281 166 M C 0.420 176.829 176.300 0.182 0.000 1.014 166 M CA 0.205 55.472 55.300 -0.055 0.000 1.054 166 M CB 1.218 33.596 32.600 -0.370 0.000 1.551 166 M HN 0.105 nan 8.290 nan 0.000 0.548 167 V N -0.817 119.158 119.914 0.102 0.000 2.487 167 V HA 0.418 4.541 4.120 0.006 0.000 0.298 167 V C 0.433 176.504 176.094 -0.038 0.000 1.028 167 V CA -0.241 62.099 62.300 0.068 0.000 0.860 167 V CB 1.827 33.795 31.823 0.241 0.000 0.991 167 V HN 0.155 nan 8.190 nan 0.000 0.427 168 T N 3.947 118.419 114.554 -0.136 0.000 2.901 168 T HA 0.170 4.524 4.350 0.006 0.000 0.252 168 T C 0.679 175.367 174.700 -0.021 0.000 1.035 168 T CA 1.216 63.236 62.100 -0.132 0.000 1.142 168 T CB -0.056 68.579 68.868 -0.389 0.000 0.869 168 T HN 1.086 nan 8.240 nan 0.000 0.442 169 S N 0.014 115.704 115.700 -0.017 0.000 2.549 169 S HA 0.719 5.193 4.470 0.006 0.000 0.280 169 S C -1.231 173.373 174.600 0.006 0.000 1.109 169 S CA -0.989 57.233 58.200 0.036 0.000 0.905 169 S CB 1.659 64.960 63.200 0.169 0.000 1.081 169 S HN 0.246 nan 8.310 nan 0.000 0.477 170 I N 2.072 122.577 120.570 -0.109 0.000 2.410 170 I HA 0.388 4.561 4.170 0.006 0.000 0.286 170 I C -0.757 175.451 176.117 0.153 0.000 1.009 170 I CA -0.275 61.033 61.300 0.014 0.000 1.111 170 I CB 2.139 40.072 38.000 -0.113 0.000 1.262 170 I HN 0.713 nan 8.210 nan 0.000 0.443 171 T N 3.290 117.979 114.554 0.225 0.000 2.892 171 T HA 0.339 4.693 4.350 0.006 0.000 0.311 171 T C 0.020 174.908 174.700 0.314 0.000 1.033 171 T CA -0.667 61.601 62.100 0.280 0.000 0.991 171 T CB 1.080 70.073 68.868 0.209 0.000 0.981 171 T HN 0.642 nan 8.240 nan 0.000 0.457 172 T N 1.120 115.915 114.554 0.401 0.000 2.902 172 T HA 0.806 5.160 4.350 0.006 0.000 0.283 172 T C -0.249 174.608 174.700 0.263 0.000 1.009 172 T CA -0.855 61.444 62.100 0.331 0.000 1.051 172 T CB 0.666 69.760 68.868 0.377 0.000 0.999 172 T HN 0.467 nan 8.240 nan 0.000 0.474 173 I N 1.865 122.532 120.570 0.161 0.000 2.468 173 I HA 0.529 4.703 4.170 0.006 0.000 0.284 173 I C 0.652 176.665 176.117 -0.174 0.000 1.038 173 I CA -1.125 60.176 61.300 0.003 0.000 1.083 173 I CB 1.520 39.576 38.000 0.093 0.000 1.223 173 I HN 1.085 nan 8.210 nan 0.000 0.443 174 A N 3.488 126.126 122.820 -0.302 0.000 2.745 174 A HA -0.163 4.160 4.320 0.006 0.000 0.296 174 A C 0.400 177.915 177.584 -0.116 0.000 1.500 174 A CA 0.897 52.824 52.037 -0.184 0.000 0.766 174 A CB -2.270 16.629 19.000 -0.168 0.000 1.030 174 A HN 0.663 nan 8.150 nan 0.000 0.489 175 T N 2.407 116.856 114.554 -0.175 0.000 2.771 175 T HA 0.502 4.855 4.350 0.006 0.000 0.291 175 T C -2.180 172.326 174.700 -0.324 0.000 0.954 175 T CA -0.709 61.213 62.100 -0.296 0.000 1.045 175 T CB 1.207 69.749 68.868 -0.543 0.000 0.917 175 T HN 0.354 nan 8.240 nan 0.000 0.484 176 P HA 0.128 nan 4.420 nan 0.000 0.249 176 P C 0.693 177.901 177.300 -0.153 0.000 1.737 176 P CA -0.199 62.826 63.100 -0.125 0.000 1.128 176 P CB 0.028 31.687 31.700 -0.068 0.000 1.942 177 H N 1.439 120.448 119.070 -0.102 0.000 2.421 177 H HA -0.017 4.542 4.556 0.006 0.000 0.298 177 H C 0.758 176.033 175.328 -0.089 0.000 1.087 177 H CA 1.261 57.229 56.048 -0.133 0.000 1.330 177 H CB 0.027 29.627 29.762 -0.271 0.000 1.388 177 H HN 0.365 nan 8.280 nan 0.000 0.526 178 N N 0.004 118.738 118.700 0.056 0.000 2.234 178 N HA 0.175 4.918 4.740 0.006 0.000 0.227 178 N C 0.724 176.328 175.510 0.157 0.000 1.151 178 N CA 0.700 53.812 53.050 0.103 0.000 0.865 178 N CB 1.513 40.070 38.487 0.117 0.000 1.066 178 N HN 0.386 nan 8.380 nan 0.000 0.515 179 G N 0.201 109.038 108.800 0.062 0.000 2.782 179 G HA2 -0.183 3.780 3.960 0.006 0.000 0.228 179 G HA3 -0.183 3.780 3.960 0.006 0.000 0.228 179 G C -0.622 174.329 174.900 0.085 0.000 1.372 179 G CA -0.137 44.963 45.100 0.001 0.000 0.862 179 G HN 0.350 nan 8.290 nan 0.000 0.547 180 T N -2.231 112.313 114.554 -0.015 0.000 2.956 180 T HA 0.595 4.949 4.350 0.006 0.000 0.312 180 T C 0.974 175.656 174.700 -0.029 0.000 1.151 180 T CA 0.335 62.470 62.100 0.058 0.000 1.024 180 T CB 1.435 70.317 68.868 0.025 0.000 1.140 180 T HN 0.798 nan 8.240 nan 0.000 0.473 181 H N 2.531 121.570 119.070 -0.051 0.000 2.489 181 H HA 0.173 4.732 4.556 0.005 0.000 0.293 181 H C 2.308 177.639 175.328 0.006 0.000 1.066 181 H CA 1.668 57.696 56.048 -0.034 0.000 1.305 181 H CB -0.054 29.727 29.762 0.032 0.000 1.386 181 H HN 0.708 nan 8.280 nan 0.000 0.551 182 A N -0.414 122.471 122.820 0.109 0.000 1.948 182 A HA -0.243 4.081 4.320 0.006 0.000 0.220 182 A C 2.497 180.030 177.584 -0.086 0.000 1.177 182 A CA 2.107 54.143 52.037 -0.002 0.000 0.636 182 A CB -0.719 18.266 19.000 -0.025 0.000 0.815 182 A HN 0.419 nan 8.150 nan 0.000 0.449 183 S N -0.920 114.716 115.700 -0.107 0.000 2.371 183 S HA -0.075 4.399 4.470 0.006 0.000 0.219 183 S C 1.676 176.196 174.600 -0.133 0.000 1.040 183 S CA 1.070 59.182 58.200 -0.146 0.000 0.958 183 S CB -0.424 62.662 63.200 -0.191 0.000 0.860 183 S HN 0.539 nan 8.310 nan 0.000 0.487 184 D N 1.633 121.944 120.400 -0.150 0.000 2.154 184 D HA -0.124 4.519 4.640 0.006 0.000 0.190 184 D C 1.188 177.428 176.300 -0.100 0.000 1.003 184 D CA 1.725 55.634 54.000 -0.151 0.000 0.849 184 D CB -0.297 40.362 40.800 -0.236 0.000 0.942 184 D HN 0.411 nan 8.370 nan 0.000 0.446 185 D N -1.669 118.682 120.400 -0.082 0.000 2.367 185 D HA 0.198 4.841 4.640 0.006 0.000 0.207 185 D C 1.640 177.818 176.300 -0.202 0.000 1.034 185 D CA 0.160 54.100 54.000 -0.099 0.000 0.861 185 D CB 0.788 41.585 40.800 -0.004 0.000 0.943 185 D HN 0.318 nan 8.370 nan 0.000 0.515 186 I N -0.969 119.482 120.570 -0.199 0.000 3.620 186 I HA 0.177 4.350 4.170 0.006 0.000 0.255 186 I C 2.292 178.327 176.117 -0.137 0.000 1.124 186 I CA 0.268 61.446 61.300 -0.202 0.000 1.526 186 I CB -0.577 37.267 38.000 -0.259 0.000 1.681 186 I HN -0.099 nan 8.210 nan 0.000 0.420 187 G N 1.299 110.023 108.800 -0.126 0.000 2.480 187 G HA2 -0.288 3.675 3.960 0.006 0.000 0.216 187 G HA3 -0.288 3.675 3.960 0.006 0.000 0.216 187 G C 1.117 175.959 174.900 -0.097 0.000 1.200 187 G CA 1.325 46.360 45.100 -0.108 0.000 0.782 187 G HN 0.285 nan 8.290 nan 0.000 0.554 188 N N 0.525 119.175 118.700 -0.084 0.000 2.362 188 N HA 0.119 4.862 4.740 0.006 0.000 0.211 188 N C 0.086 175.587 175.510 -0.016 0.000 1.170 188 N CA -0.088 52.943 53.050 -0.032 0.000 0.828 188 N CB -0.189 38.297 38.487 -0.002 0.000 1.034 188 N HN 0.112 nan 8.380 nan 0.000 0.475 189 T N 0.697 115.225 114.554 -0.044 0.000 2.918 189 T HA 0.099 4.452 4.350 0.006 0.000 0.302 189 T C -1.469 173.224 174.700 -0.012 0.000 1.045 189 T CA -1.081 60.999 62.100 -0.033 0.000 1.114 189 T CB 1.261 70.094 68.868 -0.058 0.000 0.965 189 T HN 0.078 nan 8.240 nan 0.000 0.540 190 P HA -0.097 nan 4.420 nan 0.000 0.216 190 P C 1.597 178.904 177.300 0.012 0.000 1.150 190 P CA 1.109 64.226 63.100 0.028 0.000 0.843 190 P CB -0.054 31.657 31.700 0.018 0.000 0.787 191 T N -0.944 113.600 114.554 -0.017 0.000 2.770 191 T HA -0.075 4.278 4.350 0.006 0.000 0.263 191 T C 1.712 176.390 174.700 -0.037 0.000 1.039 191 T CA 1.057 63.140 62.100 -0.028 0.000 1.142 191 T CB -0.743 68.102 68.868 -0.039 0.000 0.868 191 T HN -0.031 nan 8.240 nan 0.000 0.435 192 I N 1.539 122.076 120.570 -0.055 0.000 2.202 192 I HA -0.095 4.078 4.170 0.006 0.000 0.242 192 I C 2.603 178.652 176.117 -0.112 0.000 1.091 192 I CA 1.170 62.422 61.300 -0.080 0.000 1.368 192 I CB -0.399 37.546 38.000 -0.092 0.000 1.058 192 I HN 0.214 nan 8.210 nan 0.000 0.410 193 R N 0.422 120.847 120.500 -0.125 0.000 2.115 193 R HA -0.124 4.219 4.340 0.006 0.000 0.230 193 R C 1.833 178.032 176.300 -0.169 0.000 1.111 193 R CA 1.457 57.383 56.100 -0.290 0.000 0.976 193 R CB -0.736 29.452 30.300 -0.187 0.000 0.870 193 R HN 0.284 nan 8.270 nan 0.000 0.445 194 N N 1.490 120.236 118.700 0.075 0.000 2.043 194 N HA -0.121 4.623 4.740 0.006 0.000 0.193 194 N C 1.927 177.539 175.510 0.170 0.000 1.037 194 N CA 1.656 54.846 53.050 0.234 0.000 0.851 194 N CB -0.279 38.257 38.487 0.081 0.000 1.027 194 N HN 0.253 nan 8.380 nan 0.000 0.422 195 I N 0.393 120.985 120.570 0.037 0.000 2.163 195 I HA -0.267 3.906 4.170 0.006 0.000 0.243 195 I C 2.198 178.327 176.117 0.020 0.000 1.085 195 I CA 0.768 62.083 61.300 0.024 0.000 1.347 195 I CB -0.188 37.795 38.000 -0.028 0.000 1.044 195 I HN 0.103 nan 8.210 nan 0.000 0.408 196 L N -0.013 121.153 121.223 -0.096 0.000 2.005 196 L HA -0.216 4.127 4.340 0.006 0.000 0.207 196 L C 2.343 179.158 176.870 -0.091 0.000 1.072 196 L CA 1.985 56.719 54.840 -0.176 0.000 0.744 196 L CB -0.829 41.034 42.059 -0.326 0.000 0.895 196 L HN 0.130 nan 8.230 nan 0.000 0.433 197 Y N -0.710 119.612 120.300 0.036 0.000 2.352 197 Y HA -0.115 4.438 4.550 0.005 0.000 0.292 197 Y C 3.026 178.910 175.900 -0.027 0.000 1.136 197 Y CA 0.972 59.057 58.100 -0.025 0.000 1.227 197 Y CB -1.316 37.025 38.460 -0.199 0.000 0.991 197 Y HN 0.428 nan 8.280 nan 0.000 0.545 198 S N -0.417 115.463 115.700 0.300 0.000 2.371 198 S HA -0.215 4.258 4.470 0.006 0.000 0.224 198 S C 2.020 176.680 174.600 0.100 0.000 1.029 198 S CA 0.807 59.147 58.200 0.233 0.000 0.978 198 S CB -0.774 62.564 63.200 0.231 0.000 0.833 198 S HN 0.378 nan 8.310 nan 0.000 0.466 199 F N 2.235 122.168 119.950 -0.028 0.000 2.234 199 F HA 0.180 4.711 4.527 0.006 0.000 0.299 199 F C 2.387 178.156 175.800 -0.052 0.000 1.087 199 F CA 0.981 58.956 58.000 -0.042 0.000 1.340 199 F CB -0.598 38.356 39.000 -0.076 0.000 1.031 199 F HN 0.333 nan 8.300 nan 0.000 0.500 200 A N -0.322 122.490 122.820 -0.012 0.000 1.968 200 A HA -0.184 4.140 4.320 0.006 0.000 0.217 200 A C 2.233 179.903 177.584 0.144 0.000 1.169 200 A CA 1.445 53.508 52.037 0.044 0.000 0.638 200 A CB -0.767 18.269 19.000 0.061 0.000 0.812 200 A HN 0.503 nan 8.150 nan 0.000 0.446 201 Q N -0.512 119.115 119.800 -0.287 0.000 2.083 201 Q HA -0.120 4.224 4.340 0.006 0.000 0.198 201 Q C 2.047 177.972 176.000 -0.124 0.000 0.969 201 Q CA 1.613 57.010 55.803 -0.677 0.000 0.838 201 Q CB -0.274 27.738 28.738 -1.211 0.000 0.900 201 Q HN 0.686 nan 8.270 nan 0.000 0.436 202 M N 0.088 119.629 119.600 -0.098 0.000 2.117 202 M HA -0.136 4.347 4.480 0.006 0.000 0.262 202 M C 1.969 178.240 176.300 -0.047 0.000 1.065 202 M CA 1.517 56.791 55.300 -0.043 0.000 1.114 202 M CB 0.022 32.533 32.600 -0.147 0.000 1.361 202 M HN 0.104 nan 8.290 nan 0.000 0.408 203 S N -0.128 115.521 115.700 -0.085 0.000 2.402 203 S HA -0.122 4.352 4.470 0.006 0.000 0.229 203 S C 1.920 176.605 174.600 0.143 0.000 1.021 203 S CA 1.501 59.706 58.200 0.008 0.000 0.974 203 S CB -0.212 63.094 63.200 0.176 0.000 0.800 203 S HN 0.636 nan 8.310 nan 0.000 0.484 204 S N 0.674 116.518 115.700 0.241 0.000 2.368 204 S HA -0.176 4.297 4.470 0.006 0.000 0.224 204 S C 1.936 176.692 174.600 0.259 0.000 1.029 204 S CA 1.281 59.655 58.200 0.290 0.000 0.988 204 S CB -0.464 62.998 63.200 0.436 0.000 0.838 204 S HN 0.661 nan 8.310 nan 0.000 0.462 205 H N 1.414 120.559 119.070 0.125 0.000 2.352 205 H HA 0.097 4.657 4.556 0.005 0.000 0.299 205 H C 1.690 177.025 175.328 0.012 0.000 1.097 205 H CA 1.796 57.882 56.048 0.063 0.000 1.311 205 H CB -0.565 29.254 29.762 0.095 0.000 1.377 205 H HN 0.400 nan 8.280 nan 0.000 0.504 206 L N -0.716 120.504 121.223 -0.005 0.000 2.554 206 L HA 0.122 4.465 4.340 0.006 0.000 0.226 206 L C 1.417 178.277 176.870 -0.016 0.000 1.137 206 L CA 0.515 55.297 54.840 -0.096 0.000 0.863 206 L CB -0.193 41.801 42.059 -0.109 0.000 0.985 206 L HN 0.544 nan 8.230 nan 0.000 0.451 207 G N 0.127 108.955 108.800 0.047 0.000 2.273 207 G HA2 -0.317 3.646 3.960 0.006 0.000 0.280 207 G HA3 -0.317 3.646 3.960 0.006 0.000 0.280 207 G C 0.747 175.664 174.900 0.028 0.000 1.047 207 G CA 0.714 45.846 45.100 0.052 0.000 0.869 207 G HN 0.284 nan 8.290 nan 0.000 0.502 208 T N -1.021 113.547 114.554 0.024 0.000 3.004 208 T HA 0.497 4.851 4.350 0.006 0.000 0.243 208 T C 0.907 175.599 174.700 -0.013 0.000 1.020 208 T CA 1.245 63.343 62.100 -0.002 0.000 1.145 208 T CB 0.039 68.895 68.868 -0.020 0.000 0.876 208 T HN 0.404 nan 8.240 nan 0.000 0.449 209 I N 1.256 121.829 120.570 0.005 0.000 2.644 209 I HA 0.306 4.480 4.170 0.006 0.000 0.291 209 I C -1.635 174.483 176.117 0.003 0.000 1.180 209 I CA -0.977 60.272 61.300 -0.085 0.000 1.040 209 I CB 2.432 40.297 38.000 -0.226 0.000 1.255 209 I HN -0.039 nan 8.210 nan 0.000 0.422 210 D N 5.450 125.862 120.400 0.020 0.000 2.411 210 D HA 0.238 4.882 4.640 0.006 0.000 0.225 210 D C 0.203 176.628 176.300 0.207 0.000 1.156 210 D CA 0.001 54.096 54.000 0.158 0.000 0.874 210 D CB 0.598 41.490 40.800 0.154 0.000 1.034 210 D HN 0.256 nan 8.370 nan 0.000 0.502 211 F N 1.438 121.588 119.950 0.334 0.000 2.797 211 F HA 0.204 4.734 4.527 0.005 0.000 0.302 211 F C 1.993 177.911 175.800 0.197 0.000 1.130 211 F CA 0.326 58.514 58.000 0.313 0.000 1.387 211 F CB 0.131 39.329 39.000 0.330 0.000 1.107 211 F HN 0.617 nan 8.300 nan 0.000 0.577 212 G N 0.681 109.676 108.800 0.324 0.000 2.272 212 G HA2 -0.270 3.693 3.960 0.006 0.000 0.280 212 G HA3 -0.270 3.693 3.960 0.006 0.000 0.280 212 G C 0.466 175.540 174.900 0.290 0.000 1.067 212 G CA 0.210 45.465 45.100 0.258 0.000 0.902 212 G HN 0.181 nan 8.290 nan 0.000 0.500 213 M N -0.427 119.304 119.600 0.219 0.000 2.687 213 M HA 0.193 4.676 4.480 0.006 0.000 0.413 213 M C 0.809 176.877 176.300 -0.387 0.000 1.216 213 M CA -0.378 54.880 55.300 -0.069 0.000 0.871 213 M CB 0.528 33.037 32.600 -0.152 0.000 1.481 213 M HN 0.031 nan 8.290 nan 0.000 0.521 214 D N 0.428 120.816 120.400 -0.019 0.000 2.269 214 D HA -0.097 4.547 4.640 0.006 0.000 0.208 214 D C 1.915 178.184 176.300 -0.052 0.000 0.963 214 D CA 1.110 55.115 54.000 0.007 0.000 0.864 214 D CB -0.049 40.844 40.800 0.154 0.000 0.936 214 D HN 0.493 nan 8.370 nan 0.000 0.505 215 H N -1.893 117.085 119.070 -0.152 0.000 2.560 215 H HA -0.093 4.466 4.556 0.005 0.000 0.283 215 H C 0.985 176.091 175.328 -0.371 0.000 1.028 215 H CA 0.449 56.365 56.048 -0.220 0.000 1.221 215 H CB -1.002 28.556 29.762 -0.339 0.000 1.363 215 H HN 0.323 nan 8.280 nan 0.000 0.594 216 W N 0.929 121.782 121.300 -0.745 0.000 3.353 216 W HA 0.341 5.004 4.660 0.005 0.000 0.304 216 W C 0.994 177.342 176.519 -0.286 0.000 1.273 216 W CA 0.405 57.375 57.345 -0.626 0.000 1.773 216 W CB 0.622 29.456 29.460 -1.042 0.000 1.095 216 W HN 0.448 nan 8.180 nan 0.000 0.676 217 G N -0.504 108.324 108.800 0.046 0.000 2.132 217 G HA2 -0.320 3.643 3.960 0.006 0.000 0.228 217 G HA3 -0.320 3.643 3.960 0.006 0.000 0.228 217 G C 0.461 175.599 174.900 0.398 0.000 1.000 217 G CA -0.042 45.181 45.100 0.205 0.000 0.693 217 G HN 0.148 nan 8.290 nan 0.000 0.515 218 F N 0.324 120.358 119.950 0.141 0.000 2.365 218 F HA 0.249 4.779 4.527 0.005 0.000 0.300 218 F C 1.816 177.785 175.800 0.281 0.000 1.090 218 F CA 0.575 58.685 58.000 0.183 0.000 1.408 218 F CB -0.228 38.863 39.000 0.152 0.000 1.060 218 F HN 0.139 nan 8.300 nan 0.000 0.534 219 K N 0.385 121.020 120.400 0.393 0.000 2.185 219 K HA 0.196 4.520 4.320 0.006 0.000 0.271 219 K C 0.251 176.960 176.600 0.182 0.000 1.013 219 K CA -0.297 56.130 56.287 0.233 0.000 0.943 219 K CB 0.618 33.221 32.500 0.172 0.000 0.998 219 K HN -0.098 nan 8.250 nan 0.000 0.468 220 R N 2.861 123.304 120.500 -0.095 0.000 2.254 220 R HA 0.156 4.499 4.340 0.006 0.000 0.318 220 R C -0.338 175.933 176.300 -0.048 0.000 1.031 220 R CA -0.393 55.566 56.100 -0.236 0.000 0.905 220 R CB 0.588 30.427 30.300 -0.768 0.000 1.050 220 R HN 0.555 nan 8.270 nan 0.000 0.456 221 K N 1.916 122.338 120.400 0.036 0.000 2.156 221 K HA -0.027 4.297 4.320 0.006 0.000 0.242 221 K C -0.372 176.240 176.600 0.020 0.000 1.033 221 K CA -0.113 56.202 56.287 0.046 0.000 0.878 221 K CB 0.289 32.831 32.500 0.071 0.000 1.057 221 K HN 0.499 nan 8.250 nan 0.000 0.505 222 D N -0.477 119.940 120.400 0.027 0.000 2.308 222 D HA 0.200 4.844 4.640 0.006 0.000 0.251 222 D C 0.200 176.513 176.300 0.022 0.000 1.127 222 D CA 0.915 54.927 54.000 0.020 0.000 0.876 222 D CB 0.645 41.459 40.800 0.023 0.000 1.176 222 D HN 0.624 nan 8.370 nan 0.000 0.446 223 G N 2.996 111.806 108.800 0.017 0.000 2.314 223 G HA2 -0.282 3.682 3.960 0.006 0.000 0.292 223 G HA3 -0.282 3.682 3.960 0.006 0.000 0.292 223 G C 0.056 174.971 174.900 0.026 0.000 1.059 223 G CA 0.345 45.457 45.100 0.020 0.000 0.982 223 G HN 0.569 nan 8.290 nan 0.000 0.505 224 E N 0.455 120.669 120.200 0.023 0.000 2.165 224 E HA 0.545 4.898 4.350 0.006 0.000 0.266 224 E C 0.884 177.506 176.600 0.036 0.000 0.889 224 E CA -0.171 56.251 56.400 0.037 0.000 0.756 224 E CB 0.906 30.635 29.700 0.048 0.000 1.131 224 E HN 0.501 nan 8.360 nan 0.000 0.411 225 S N 3.307 119.036 115.700 0.049 0.000 2.576 225 S HA 0.024 4.498 4.470 0.006 0.000 0.272 225 S C 1.331 175.982 174.600 0.084 0.000 1.352 225 S CA -0.404 57.829 58.200 0.055 0.000 1.021 225 S CB 0.698 63.929 63.200 0.051 0.000 0.887 225 S HN 0.636 nan 8.310 nan 0.000 0.542 226 L N 1.360 122.635 121.223 0.087 0.000 2.131 226 L HA -0.095 4.248 4.340 0.006 0.000 0.210 226 L C 2.918 179.878 176.870 0.150 0.000 1.092 226 L CA 1.544 56.467 54.840 0.138 0.000 0.759 226 L CB -1.232 40.900 42.059 0.122 0.000 0.903 226 L HN 0.827 nan 8.230 nan 0.000 0.435 227 T N -0.826 113.785 114.554 0.096 0.000 2.652 227 T HA -0.200 4.153 4.350 0.006 0.000 0.267 227 T C 1.482 176.226 174.700 0.073 0.000 1.039 227 T CA 1.663 63.806 62.100 0.071 0.000 1.153 227 T CB -0.271 68.627 68.868 0.050 0.000 0.863 227 T HN 0.341 nan 8.240 nan 0.000 0.428 228 D N -0.028 120.423 120.400 0.086 0.000 2.117 228 D HA -0.086 4.557 4.640 0.006 0.000 0.197 228 D C 1.774 178.142 176.300 0.112 0.000 0.987 228 D CA 0.960 55.011 54.000 0.086 0.000 0.829 228 D CB -0.438 40.414 40.800 0.086 0.000 0.961 228 D HN 0.410 nan 8.370 nan 0.000 0.460 229 Y N 2.183 122.488 120.300 0.009 0.000 2.145 229 Y HA -0.163 4.391 4.550 0.005 0.000 0.286 229 Y C 1.840 177.745 175.900 0.008 0.000 1.145 229 Y CA 1.449 59.544 58.100 -0.008 0.000 1.148 229 Y CB -0.373 38.050 38.460 -0.063 0.000 0.981 229 Y HN -0.074 nan 8.280 nan 0.000 0.507 230 N N 0.303 118.960 118.700 -0.072 0.000 2.381 230 N HA -0.151 4.592 4.740 0.006 0.000 0.182 230 N C 1.808 177.265 175.510 -0.088 0.000 1.025 230 N CA 0.952 53.920 53.050 -0.137 0.000 0.888 230 N CB -0.179 38.297 38.487 -0.020 0.000 0.965 230 N HN 0.453 nan 8.380 nan 0.000 0.438 231 K N 1.338 121.717 120.400 -0.034 0.000 2.076 231 K HA 0.029 4.352 4.320 0.006 0.000 0.204 231 K C 1.995 178.596 176.600 0.002 0.000 1.051 231 K CA 0.561 56.844 56.287 -0.007 0.000 0.949 231 K CB 0.187 32.697 32.500 0.017 0.000 0.726 231 K HN 0.030 nan 8.250 nan 0.000 0.443 232 R N 0.402 120.899 120.500 -0.006 0.000 2.075 232 R HA -0.038 4.305 4.340 0.006 0.000 0.232 232 R C 2.348 178.670 176.300 0.036 0.000 1.126 232 R CA 1.366 57.482 56.100 0.026 0.000 0.963 232 R CB -0.217 30.111 30.300 0.047 0.000 0.858 232 R HN 0.205 nan 8.270 nan 0.000 0.435 233 I N 0.294 120.833 120.570 -0.052 0.000 2.226 233 I HA -0.261 3.912 4.170 0.006 0.000 0.245 233 I C 2.489 178.754 176.117 0.247 0.000 1.100 233 I CA 1.219 62.539 61.300 0.033 0.000 1.374 233 I CB -0.299 37.596 38.000 -0.174 0.000 1.057 233 I HN 0.215 nan 8.210 nan 0.000 0.413 234 A N 0.102 122.991 122.820 0.115 0.000 1.972 234 A HA -0.207 4.116 4.320 0.006 0.000 0.219 234 A C 2.113 179.787 177.584 0.149 0.000 1.169 234 A CA 1.639 53.727 52.037 0.084 0.000 0.635 234 A CB -0.459 18.521 19.000 -0.033 0.000 0.810 234 A HN 0.479 nan 8.150 nan 0.000 0.446 235 E N -0.104 120.177 120.200 0.135 0.000 2.474 235 E HA 0.087 4.440 4.350 0.006 0.000 0.194 235 E C 0.483 177.181 176.600 0.164 0.000 1.041 235 E CA -0.130 56.344 56.400 0.123 0.000 0.874 235 E CB 0.165 29.910 29.700 0.076 0.000 0.914 235 E HN 0.422 nan 8.360 nan 0.000 0.498 236 S N 1.027 116.850 115.700 0.205 0.000 2.558 236 S HA -0.054 4.419 4.470 0.006 0.000 0.287 236 S C 0.957 175.619 174.600 0.102 0.000 1.321 236 S CA 0.164 58.455 58.200 0.152 0.000 1.048 236 S CB 0.540 63.797 63.200 0.095 0.000 0.844 236 S HN 0.095 nan 8.310 nan 0.000 0.512 237 K N 3.685 124.134 120.400 0.081 0.000 2.505 237 K HA 0.108 4.431 4.320 0.006 0.000 0.192 237 K C 1.448 177.851 176.600 -0.327 0.000 1.025 237 K CA -0.126 56.176 56.287 0.024 0.000 1.086 237 K CB -0.036 32.571 32.500 0.178 0.000 0.840 237 K HN 0.597 nan 8.250 nan 0.000 0.514 238 I N 0.093 120.185 120.570 -0.795 0.000 2.315 238 I HA -0.200 3.974 4.170 0.006 0.000 0.248 238 I C 1.076 176.613 176.117 -0.967 0.000 1.117 238 I CA 1.441 61.823 61.300 -1.529 0.000 1.404 238 I CB -0.239 36.622 38.000 -1.899 0.000 1.071 238 I HN 0.284 nan 8.210 nan 0.000 0.419 239 W N 0.795 121.897 121.300 -0.330 0.000 2.425 239 W HA -0.133 4.530 4.660 0.005 0.000 0.277 239 W C 1.664 178.131 176.519 -0.087 0.000 1.231 239 W CA 0.338 57.605 57.345 -0.130 0.000 1.248 239 W CB -0.352 29.071 29.460 -0.062 0.000 1.117 239 W HN 0.129 nan 8.180 nan 0.000 0.568 240 D N -1.069 119.361 120.400 0.050 0.000 2.441 240 D HA 0.051 4.694 4.640 0.006 0.000 0.210 240 D C 0.506 176.777 176.300 -0.049 0.000 1.102 240 D CA 0.281 54.297 54.000 0.027 0.000 0.840 240 D CB 0.029 40.857 40.800 0.046 0.000 0.990 240 D HN -0.182 nan 8.370 nan 0.000 0.505 241 S N 0.465 116.078 115.700 -0.146 0.000 2.572 241 S HA 0.032 4.505 4.470 0.006 0.000 0.279 241 S C 1.144 175.636 174.600 -0.181 0.000 1.341 241 S CA -0.080 58.040 58.200 -0.133 0.000 1.043 241 S CB 0.998 64.082 63.200 -0.192 0.000 0.887 241 S HN 0.018 nan 8.310 nan 0.000 0.516 242 E N 1.643 121.686 120.200 -0.261 0.000 2.478 242 E HA -0.012 4.342 4.350 0.006 0.000 0.194 242 E C -0.276 176.098 176.600 -0.376 0.000 1.045 242 E CA 0.116 56.166 56.400 -0.584 0.000 0.868 242 E CB 0.158 29.324 29.700 -0.891 0.000 0.885 242 E HN 0.571 nan 8.360 nan 0.000 0.505 243 D N 1.850 122.028 120.400 -0.371 0.000 3.085 243 D HA -0.004 4.639 4.640 0.006 0.000 0.243 243 D C -0.672 175.651 176.300 0.038 0.000 1.232 243 D CA 0.118 53.912 54.000 -0.344 0.000 0.913 243 D CB -0.173 40.255 40.800 -0.621 0.000 1.108 243 D HN 0.023 nan 8.370 nan 0.000 0.468 244 T N -4.528 110.066 114.554 0.068 0.000 2.896 244 T HA 0.546 4.900 4.350 0.006 0.000 0.297 244 T C 1.393 176.214 174.700 0.201 0.000 1.108 244 T CA -0.520 61.676 62.100 0.160 0.000 1.004 244 T CB 1.416 70.367 68.868 0.138 0.000 1.159 244 T HN -0.105 nan 8.240 nan 0.000 0.499 245 G N 0.335 109.288 108.800 0.254 0.000 2.422 245 G HA2 -0.030 3.933 3.960 0.006 0.000 0.218 245 G HA3 -0.030 3.933 3.960 0.006 0.000 0.218 245 G C 1.269 176.134 174.900 -0.059 0.000 1.146 245 G CA 0.517 45.726 45.100 0.180 0.000 0.769 245 G HN 0.710 nan 8.290 nan 0.000 0.547 246 L N -1.117 120.088 121.223 -0.030 0.000 2.083 246 L HA -0.046 4.297 4.340 0.006 0.000 0.209 246 L C 2.535 179.366 176.870 -0.065 0.000 1.083 246 L CA 1.020 55.758 54.840 -0.169 0.000 0.752 246 L CB -0.314 41.725 42.059 -0.033 0.000 0.899 246 L HN 0.329 nan 8.230 nan 0.000 0.433 247 Y N 0.665 120.934 120.300 -0.052 0.000 2.314 247 Y HA -0.214 4.340 4.550 0.006 0.000 0.293 247 Y C 2.058 177.926 175.900 -0.052 0.000 1.129 247 Y CA 1.428 59.501 58.100 -0.044 0.000 1.201 247 Y CB -0.018 38.432 38.460 -0.017 0.000 0.999 247 Y HN 0.182 nan 8.280 nan 0.000 0.541 248 D N -0.035 120.363 120.400 -0.003 0.000 2.312 248 D HA -0.059 4.584 4.640 0.006 0.000 0.211 248 D C 1.675 177.888 176.300 -0.146 0.000 0.964 248 D CA 0.945 54.911 54.000 -0.058 0.000 0.877 248 D CB -0.052 40.777 40.800 0.047 0.000 0.924 248 D HN 0.403 nan 8.370 nan 0.000 0.515 249 L N -0.151 120.955 121.223 -0.195 0.000 2.592 249 L HA 0.080 4.423 4.340 0.006 0.000 0.227 249 L C 0.908 177.644 176.870 -0.222 0.000 1.127 249 L CA 0.216 54.929 54.840 -0.211 0.000 0.884 249 L CB 0.087 41.971 42.059 -0.293 0.000 1.065 249 L HN -0.174 nan 8.230 nan 0.000 0.457 250 T N -0.442 113.936 114.554 -0.294 0.000 2.860 250 T HA 0.098 4.451 4.350 0.006 0.000 0.299 250 T C 1.453 175.973 174.700 -0.300 0.000 1.045 250 T CA -0.344 61.559 62.100 -0.329 0.000 1.071 250 T CB 1.111 69.706 68.868 -0.455 0.000 0.985 250 T HN 0.200 nan 8.240 nan 0.000 0.537 251 R N 1.473 121.797 120.500 -0.294 0.000 2.081 251 R HA -0.095 4.248 4.340 0.006 0.000 0.235 251 R C 2.234 178.416 176.300 -0.197 0.000 1.131 251 R CA 1.232 57.190 56.100 -0.236 0.000 0.960 251 R CB -0.196 29.886 30.300 -0.362 0.000 0.856 251 R HN 0.720 nan 8.270 nan 0.000 0.436 252 E N 0.246 120.300 120.200 -0.245 0.000 2.077 252 E HA -0.132 4.221 4.350 0.006 0.000 0.193 252 E C 2.035 178.501 176.600 -0.223 0.000 0.989 252 E CA 1.269 57.556 56.400 -0.190 0.000 0.800 252 E CB -0.091 29.518 29.700 -0.152 0.000 0.746 252 E HN 0.456 nan 8.360 nan 0.000 0.452 253 G N 0.462 108.972 108.800 -0.484 0.000 2.408 253 G HA2 -0.147 3.817 3.960 0.006 0.000 0.215 253 G HA3 -0.147 3.817 3.960 0.006 0.000 0.215 253 G C 1.621 176.423 174.900 -0.163 0.000 1.156 253 G CA 0.695 45.516 45.100 -0.466 0.000 0.793 253 G HN 0.363 nan 8.290 nan 0.000 0.535 254 A N 0.846 123.570 122.820 -0.161 0.000 1.933 254 A HA -0.012 4.311 4.320 0.006 0.000 0.218 254 A C 2.196 179.766 177.584 -0.024 0.000 1.175 254 A CA 1.789 53.786 52.037 -0.065 0.000 0.628 254 A CB -0.249 18.718 19.000 -0.054 0.000 0.814 254 A HN 0.270 nan 8.150 nan 0.000 0.444 255 E N 0.119 120.299 120.200 -0.033 0.000 2.208 255 E HA -0.115 4.239 4.350 0.006 0.000 0.193 255 E C 1.842 178.446 176.600 0.007 0.000 0.988 255 E CA 0.816 57.213 56.400 -0.005 0.000 0.828 255 E CB -0.234 29.462 29.700 -0.007 0.000 0.763 255 E HN 0.629 nan 8.360 nan 0.000 0.478 256 K N 0.383 120.792 120.400 0.014 0.000 2.097 256 K HA -0.058 4.265 4.320 0.006 0.000 0.206 256 K C 2.222 178.840 176.600 0.030 0.000 1.049 256 K CA 0.833 57.148 56.287 0.046 0.000 0.933 256 K CB -0.073 32.492 32.500 0.108 0.000 0.717 256 K HN 0.116 nan 8.250 nan 0.000 0.442 257 I N 1.332 121.916 120.570 0.023 0.000 2.353 257 I HA -0.237 3.936 4.170 0.006 0.000 0.248 257 I C 1.670 177.781 176.117 -0.010 0.000 1.119 257 I CA 0.751 62.053 61.300 0.003 0.000 1.417 257 I CB -0.274 37.738 38.000 0.020 0.000 1.078 257 I HN 0.118 nan 8.210 nan 0.000 0.421 258 N N 0.683 119.390 118.700 0.011 0.000 2.149 258 N HA -0.260 4.484 4.740 0.006 0.000 0.188 258 N C 1.849 177.360 175.510 0.003 0.000 1.019 258 N CA 1.235 54.296 53.050 0.018 0.000 0.857 258 N CB -0.316 38.183 38.487 0.020 0.000 0.997 258 N HN 0.348 nan 8.380 nan 0.000 0.426 259 Q N 0.650 120.446 119.800 -0.007 0.000 2.311 259 Q HA 0.104 4.447 4.340 0.006 0.000 0.203 259 Q C 1.606 177.580 176.000 -0.044 0.000 0.954 259 Q CA 1.128 56.924 55.803 -0.013 0.000 0.885 259 Q CB 0.195 28.933 28.738 0.000 0.000 0.963 259 Q HN 0.214 nan 8.270 nan 0.000 0.471 260 K N -0.417 119.929 120.400 -0.090 0.000 2.044 260 K HA 0.014 4.337 4.320 0.006 0.000 0.204 260 K C 0.440 176.861 176.600 -0.297 0.000 1.049 260 K CA 1.185 57.336 56.287 -0.226 0.000 0.945 260 K CB 0.046 32.350 32.500 -0.326 0.000 0.724 260 K HN 0.324 nan 8.250 nan 0.000 0.440 261 T N 0.710 115.162 114.554 -0.170 0.000 2.910 261 T HA 0.207 4.560 4.350 0.006 0.000 0.293 261 T C -0.321 174.429 174.700 0.084 0.000 1.015 261 T CA -0.782 61.316 62.100 -0.004 0.000 1.094 261 T CB 1.228 70.141 68.868 0.076 0.000 0.968 261 T HN 0.223 nan 8.240 nan 0.000 0.521 262 E N 1.949 122.257 120.200 0.179 0.000 2.383 262 E HA 0.488 4.841 4.350 0.006 0.000 0.275 262 E C -1.012 175.660 176.600 0.121 0.000 0.918 262 E CA -1.200 55.276 56.400 0.126 0.000 0.764 262 E CB 1.394 31.163 29.700 0.114 0.000 1.252 262 E HN 0.536 nan 8.360 nan 0.000 0.449 263 L N 2.005 123.220 121.223 -0.012 0.000 2.453 263 L HA 0.126 4.470 4.340 0.006 0.000 0.272 263 L C 0.385 177.275 176.870 0.034 0.000 1.182 263 L CA -0.305 54.444 54.840 -0.152 0.000 0.858 263 L CB 0.065 41.932 42.059 -0.320 0.000 1.120 263 L HN 0.533 nan 8.230 nan 0.000 0.474 264 N N 5.355 124.150 118.700 0.159 0.000 2.414 264 N HA 0.187 4.931 4.740 0.006 0.000 0.256 264 N C -1.708 173.852 175.510 0.084 0.000 1.029 264 N CA -1.973 51.157 53.050 0.134 0.000 0.948 264 N CB 1.479 40.047 38.487 0.134 0.000 1.102 264 N HN 0.266 nan 8.380 nan 0.000 0.496 265 P HA -0.051 nan 4.420 nan 0.000 0.228 265 P C -0.143 177.109 177.300 -0.079 0.000 1.151 265 P CA 1.141 64.222 63.100 -0.031 0.000 0.770 265 P CB 0.314 31.997 31.700 -0.028 0.000 0.786 266 N N -1.123 117.533 118.700 -0.073 0.000 2.236 266 N HA 0.185 4.929 4.740 0.006 0.000 0.196 266 N C 0.393 175.809 175.510 -0.156 0.000 1.114 266 N CA -0.164 52.817 53.050 -0.115 0.000 0.859 266 N CB 0.273 38.717 38.487 -0.072 0.000 0.982 266 N HN 0.143 nan 8.380 nan 0.000 0.493 267 I N 0.491 120.968 120.570 -0.156 0.000 2.525 267 I HA 0.238 4.412 4.170 0.006 0.000 0.301 267 I C -0.841 175.083 176.117 -0.321 0.000 0.992 267 I CA -0.889 60.274 61.300 -0.229 0.000 1.162 267 I CB 1.133 38.914 38.000 -0.365 0.000 1.332 267 I HN -0.066 nan 8.210 nan 0.000 0.458 268 Y N 4.578 124.743 120.300 -0.225 0.000 2.341 268 Y HA 0.380 4.932 4.550 0.004 0.000 0.340 268 Y C -0.613 175.146 175.900 -0.234 0.000 0.997 268 Y CA -0.266 57.770 58.100 -0.106 0.000 1.149 268 Y CB 0.498 38.937 38.460 -0.035 0.000 1.171 268 Y HN 0.282 nan 8.280 nan 0.000 0.494 269 Y N 2.036 122.318 120.300 -0.030 0.000 2.420 269 Y HA 0.602 5.155 4.550 0.005 0.000 0.334 269 Y C -0.086 175.855 175.900 0.069 0.000 1.094 269 Y CA -1.214 56.760 58.100 -0.209 0.000 1.126 269 Y CB 2.045 39.931 38.460 -0.956 0.000 1.217 269 Y HN 0.443 nan 8.280 nan 0.000 0.462 270 K N 0.731 121.343 120.400 0.352 0.000 2.557 270 K HA 0.519 4.842 4.320 0.006 0.000 0.257 270 K C -1.469 175.317 176.600 0.309 0.000 0.933 270 K CA -0.544 55.886 56.287 0.239 0.000 0.820 270 K CB 1.445 33.925 32.500 -0.034 0.000 1.330 270 K HN 0.706 nan 8.250 nan 0.000 0.432 271 T N 0.249 114.895 114.554 0.153 0.000 2.856 271 T HA 0.545 4.898 4.350 0.006 0.000 0.283 271 T C -1.032 173.568 174.700 -0.167 0.000 1.008 271 T CA -0.532 61.631 62.100 0.105 0.000 0.997 271 T CB 0.605 69.530 68.868 0.095 0.000 0.992 271 T HN 0.367 nan 8.240 nan 0.000 0.454 272 Y N 0.869 121.169 120.300 0.001 0.000 2.341 272 Y HA 0.572 5.126 4.550 0.008 0.000 0.338 272 Y C 0.597 176.398 175.900 -0.165 0.000 0.965 272 Y CA -0.597 57.463 58.100 -0.068 0.000 1.108 272 Y CB 2.476 40.903 38.460 -0.055 0.000 1.180 272 Y HN 0.779 nan 8.280 nan 0.000 0.458 273 T N 2.361 116.956 114.554 0.068 0.000 2.876 273 T HA 0.687 5.040 4.350 0.006 0.000 0.289 273 T C -0.071 174.797 174.700 0.279 0.000 1.014 273 T CA -0.865 61.283 62.100 0.080 0.000 0.986 273 T CB 1.619 70.510 68.868 0.037 0.000 1.021 273 T HN 0.833 nan 8.240 nan 0.000 0.458 274 G N 0.655 109.710 108.800 0.425 0.000 2.453 274 G HA2 0.690 4.654 3.960 0.006 0.000 0.323 274 G HA3 0.690 4.654 3.960 0.006 0.000 0.323 274 G C -1.485 173.584 174.900 0.281 0.000 1.198 274 G CA -0.578 44.814 45.100 0.487 0.000 0.959 274 G HN 0.680 nan 8.290 nan 0.000 0.482 275 V N 0.098 120.146 119.914 0.223 0.000 2.760 275 V HA 0.693 4.817 4.120 0.006 0.000 0.309 275 V C 0.179 176.377 176.094 0.173 0.000 1.077 275 V CA -0.157 62.246 62.300 0.170 0.000 0.910 275 V CB 1.925 33.830 31.823 0.136 0.000 1.008 275 V HN 1.262 nan 8.190 nan 0.000 0.424 276 A N 2.838 125.753 122.820 0.158 0.000 2.585 276 A HA 0.640 4.963 4.320 0.006 0.000 0.281 276 A C 0.292 177.969 177.584 0.156 0.000 0.945 276 A CA 0.321 52.446 52.037 0.147 0.000 1.031 276 A CB 0.267 19.339 19.000 0.120 0.000 1.221 276 A HN 0.888 nan 8.150 nan 0.000 0.496 277 T N -1.680 112.987 114.554 0.187 0.000 2.916 277 T HA 0.756 5.109 4.350 0.006 0.000 0.292 277 T C -0.755 174.084 174.700 0.232 0.000 1.064 277 T CA -0.571 61.640 62.100 0.185 0.000 1.011 277 T CB 1.616 70.629 68.868 0.242 0.000 1.152 277 T HN 0.489 nan 8.240 nan 0.000 0.510 278 H N -0.467 118.600 119.070 -0.004 0.000 2.851 278 H HA 0.557 5.115 4.556 0.005 0.000 0.372 278 H C -0.645 174.303 175.328 -0.633 0.000 1.158 278 H CA -0.734 55.183 56.048 -0.218 0.000 1.159 278 H CB 1.620 31.321 29.762 -0.101 0.000 1.757 278 H HN 0.918 nan 8.280 nan 0.000 0.546 279 E N 1.294 121.068 120.200 -0.710 0.000 2.415 279 E HA 0.153 4.506 4.350 0.006 0.000 0.262 279 E C -0.531 175.940 176.600 -0.214 0.000 1.038 279 E CA 0.360 56.404 56.400 -0.593 0.000 0.921 279 E CB 0.929 30.482 29.700 -0.244 0.000 0.950 279 E HN 0.686 nan 8.360 nan 0.000 0.438 280 T N 1.713 116.172 114.554 -0.159 0.000 2.565 280 T HA 0.149 4.503 4.350 0.006 0.000 0.253 280 T C -1.032 173.646 174.700 -0.037 0.000 0.868 280 T CA -0.560 61.505 62.100 -0.058 0.000 1.213 280 T CB 0.680 69.506 68.868 -0.071 0.000 1.518 280 T HN 0.555 nan 8.240 nan 0.000 0.474 281 Q N 0.863 120.649 119.800 -0.023 0.000 2.315 281 Q HA 0.246 4.589 4.340 0.006 0.000 0.289 281 Q C -0.069 175.920 176.000 -0.018 0.000 1.044 281 Q CA 0.215 56.009 55.803 -0.016 0.000 0.920 281 Q CB 0.322 29.053 28.738 -0.011 0.000 1.214 281 Q HN 0.579 nan 8.270 nan 0.000 0.392 282 L N 2.002 123.218 121.223 -0.011 0.000 4.696 282 L HA -0.312 4.031 4.340 0.006 0.000 0.425 282 L C 0.870 177.738 176.870 -0.003 0.000 1.115 282 L CA 1.554 56.389 54.840 -0.008 0.000 0.996 282 L CB -1.666 40.386 42.059 -0.011 0.000 2.077 282 L HN 1.103 nan 8.230 nan 0.000 0.792 283 G N -1.786 107.012 108.800 -0.002 0.000 2.176 283 G HA2 -0.336 3.628 3.960 0.006 0.000 0.253 283 G HA3 -0.336 3.628 3.960 0.006 0.000 0.253 283 G C 0.591 175.521 174.900 0.049 0.000 0.979 283 G CA 0.468 45.581 45.100 0.021 0.000 0.641 283 G HN 0.487 nan 8.290 nan 0.000 0.530 284 K N 0.356 120.762 120.400 0.010 0.000 2.276 284 K HA 0.440 4.764 4.320 0.006 0.000 0.259 284 K C 0.136 176.738 176.600 0.005 0.000 1.001 284 K CA -0.145 56.151 56.287 0.015 0.000 0.927 284 K CB 0.345 32.828 32.500 -0.028 0.000 0.969 284 K HN 0.410 nan 8.250 nan 0.000 0.490 285 H N 1.456 120.462 119.070 -0.107 0.000 2.495 285 H HA 0.377 4.936 4.556 0.004 0.000 0.348 285 H C -0.532 174.685 175.328 -0.184 0.000 1.113 285 H CA -0.774 55.186 56.048 -0.146 0.000 1.195 285 H CB 1.319 31.019 29.762 -0.103 0.000 1.521 285 H HN 0.493 nan 8.280 nan 0.000 0.509 286 I N -0.397 120.008 120.570 -0.275 0.000 2.785 286 I HA 0.664 4.838 4.170 0.006 0.000 0.302 286 I C -0.151 175.816 176.117 -0.250 0.000 1.069 286 I CA -1.311 59.848 61.300 -0.235 0.000 1.045 286 I CB 2.024 39.890 38.000 -0.222 0.000 1.236 286 I HN 0.493 nan 8.210 nan 0.000 0.429 287 A N 3.275 126.053 122.820 -0.069 0.000 2.524 287 A HA 0.164 4.488 4.320 0.006 0.000 0.250 287 A C -0.124 177.521 177.584 0.102 0.000 1.078 287 A CA -0.018 52.031 52.037 0.020 0.000 0.761 287 A CB -0.403 18.619 19.000 0.038 0.000 1.012 287 A HN 0.775 nan 8.150 nan 0.000 0.500 288 D N 1.191 121.699 120.400 0.180 0.000 2.443 288 D HA 0.051 4.694 4.640 0.006 0.000 0.234 288 D C 0.662 177.039 176.300 0.128 0.000 1.172 288 D CA 0.164 54.302 54.000 0.230 0.000 0.878 288 D CB 0.353 41.253 40.800 0.166 0.000 1.204 288 D HN 0.373 nan 8.370 nan 0.000 0.453 289 L N 1.190 122.466 121.223 0.088 0.000 2.525 289 L HA 0.131 4.474 4.340 0.006 0.000 0.278 289 L C 1.710 178.597 176.870 0.029 0.000 1.218 289 L CA 1.315 56.182 54.840 0.045 0.000 0.878 289 L CB 0.172 42.237 42.059 0.011 0.000 1.127 289 L HN 0.857 nan 8.230 nan 0.000 0.492 290 G N 3.742 112.559 108.800 0.029 0.000 2.213 290 G HA2 -0.310 3.654 3.960 0.006 0.000 0.236 290 G HA3 -0.310 3.654 3.960 0.006 0.000 0.236 290 G C 0.311 175.234 174.900 0.039 0.000 0.991 290 G CA 0.256 45.366 45.100 0.017 0.000 0.629 290 G HN 0.566 nan 8.290 nan 0.000 0.517 291 M N 2.449 122.085 119.600 0.059 0.000 2.260 291 M HA 0.392 4.875 4.480 0.006 0.000 0.348 291 M C 0.762 177.109 176.300 0.078 0.000 1.342 291 M CA 0.129 55.469 55.300 0.066 0.000 1.040 291 M CB 0.482 33.124 32.600 0.071 0.000 1.810 291 M HN 0.241 nan 8.290 nan 0.000 0.453 292 E N 3.728 123.971 120.200 0.072 0.000 2.452 292 E HA -0.131 4.223 4.350 0.006 0.000 0.261 292 E C 0.268 176.946 176.600 0.130 0.000 0.987 292 E CA 0.128 56.585 56.400 0.095 0.000 0.926 292 E CB 0.316 30.063 29.700 0.077 0.000 0.934 292 E HN 0.822 nan 8.360 nan 0.000 0.452 293 F N 3.969 123.927 119.950 0.013 0.000 2.091 293 F HA -0.270 4.260 4.527 0.005 0.000 0.299 293 F C 2.394 178.205 175.800 0.018 0.000 1.103 293 F CA 2.491 60.498 58.000 0.013 0.000 1.228 293 F CB -0.637 38.367 39.000 0.006 0.000 0.984 293 F HN 0.573 nan 8.300 nan 0.000 0.477 294 T N -2.607 111.869 114.554 -0.131 0.000 3.118 294 T HA -0.025 4.328 4.350 0.006 0.000 0.260 294 T C 1.461 176.069 174.700 -0.153 0.000 1.139 294 T CA 0.599 62.556 62.100 -0.238 0.000 1.085 294 T CB -0.284 68.555 68.868 -0.048 0.000 0.934 294 T HN 0.240 nan 8.240 nan 0.000 0.518 295 K N 0.388 120.740 120.400 -0.079 0.000 2.358 295 K HA 0.385 4.708 4.320 0.006 0.000 0.197 295 K C 1.727 178.305 176.600 -0.037 0.000 1.025 295 K CA -0.091 56.177 56.287 -0.032 0.000 1.104 295 K CB 0.108 32.627 32.500 0.032 0.000 0.855 295 K HN 0.405 nan 8.250 nan 0.000 0.531 296 I N 0.921 121.445 120.570 -0.076 0.000 2.264 296 I HA -0.296 3.877 4.170 0.006 0.000 0.248 296 I C 2.182 178.275 176.117 -0.040 0.000 1.111 296 I CA 1.015 62.288 61.300 -0.045 0.000 1.382 296 I CB -0.150 37.816 38.000 -0.058 0.000 1.060 296 I HN 0.031 nan 8.210 nan 0.000 0.418 297 L N 0.399 121.577 121.223 -0.075 0.000 2.044 297 L HA -0.172 4.171 4.340 0.006 0.000 0.205 297 L C 2.795 179.668 176.870 0.005 0.000 1.075 297 L CA 2.342 57.155 54.840 -0.045 0.000 0.747 297 L CB -0.747 41.262 42.059 -0.084 0.000 0.903 297 L HN 0.379 nan 8.230 nan 0.000 0.435 298 T N -3.863 110.686 114.554 -0.008 0.000 2.821 298 T HA -0.059 4.294 4.350 0.006 0.000 0.267 298 T C 1.939 176.678 174.700 0.066 0.000 1.046 298 T CA 0.784 62.903 62.100 0.031 0.000 1.139 298 T CB -1.273 67.590 68.868 -0.008 0.000 0.871 298 T HN 0.368 nan 8.240 nan 0.000 0.454 299 G N 1.846 110.667 108.800 0.036 0.000 2.422 299 G HA2 -0.220 3.743 3.960 0.006 0.000 0.218 299 G HA3 -0.220 3.743 3.960 0.006 0.000 0.218 299 G C 1.733 176.653 174.900 0.033 0.000 1.146 299 G CA 0.575 45.698 45.100 0.038 0.000 0.769 299 G HN 0.451 nan 8.290 nan 0.000 0.547 300 N N -0.564 118.157 118.700 0.034 0.000 2.216 300 N HA -0.070 4.673 4.740 0.006 0.000 0.183 300 N C 1.775 177.304 175.510 0.032 0.000 1.017 300 N CA 0.742 53.805 53.050 0.022 0.000 0.861 300 N CB -0.377 38.121 38.487 0.019 0.000 0.986 300 N HN 0.459 nan 8.380 nan 0.000 0.428 301 Y N 1.703 121.979 120.300 -0.039 0.000 2.163 301 Y HA -0.018 4.536 4.550 0.006 0.000 0.288 301 Y C 2.156 178.017 175.900 -0.065 0.000 1.136 301 Y CA 1.301 59.374 58.100 -0.045 0.000 1.147 301 Y CB -0.362 38.074 38.460 -0.040 0.000 0.987 301 Y HN -0.070 nan 8.280 nan 0.000 0.509 302 I N -0.050 120.509 120.570 -0.020 0.000 2.361 302 I HA -0.246 3.928 4.170 0.006 0.000 0.251 302 I C 2.517 178.515 176.117 -0.198 0.000 1.133 302 I CA 1.399 62.619 61.300 -0.133 0.000 1.413 302 I CB -0.849 37.152 38.000 0.001 0.000 1.073 302 I HN 0.383 nan 8.210 nan 0.000 0.424 303 G N -0.142 108.588 108.800 -0.117 0.000 2.509 303 G HA2 -0.196 3.767 3.960 0.006 0.000 0.218 303 G HA3 -0.196 3.767 3.960 0.006 0.000 0.218 303 G C 1.519 176.356 174.900 -0.105 0.000 1.124 303 G CA 0.991 46.050 45.100 -0.068 0.000 0.776 303 G HN 0.519 nan 8.290 nan 0.000 0.547 304 S N -0.475 115.099 115.700 -0.210 0.000 2.629 304 S HA 0.311 4.785 4.470 0.006 0.000 0.236 304 S C 0.874 175.300 174.600 -0.290 0.000 1.010 304 S CA 0.227 58.301 58.200 -0.210 0.000 0.981 304 S CB -0.195 62.891 63.200 -0.192 0.000 0.919 304 S HN 0.505 nan 8.310 nan 0.000 0.514 305 V N 0.163 119.840 119.914 -0.394 0.000 3.432 305 V HA 0.307 4.430 4.120 0.006 0.000 0.304 305 V C 1.110 177.067 176.094 -0.227 0.000 1.107 305 V CA 0.086 62.141 62.300 -0.407 0.000 1.153 305 V CB 0.184 31.629 31.823 -0.629 0.000 1.072 305 V HN 0.151 nan 8.190 nan 0.000 0.485 306 D N 0.110 120.412 120.400 -0.162 0.000 2.144 306 D HA -0.065 4.579 4.640 0.006 0.000 0.200 306 D C 0.578 176.845 176.300 -0.055 0.000 0.978 306 D CA 1.393 55.342 54.000 -0.085 0.000 0.833 306 D CB -0.180 40.587 40.800 -0.055 0.000 0.961 306 D HN 0.788 nan 8.370 nan 0.000 0.470 307 D N 1.601 121.961 120.400 -0.067 0.000 2.398 307 D HA -0.010 4.633 4.640 0.006 0.000 0.250 307 D C 1.647 178.008 176.300 0.102 0.000 1.287 307 D CA -0.059 53.962 54.000 0.035 0.000 0.992 307 D CB 1.147 41.920 40.800 -0.045 0.000 1.071 307 D HN 0.212 nan 8.370 nan 0.000 0.514 308 I N 1.602 122.215 120.570 0.072 0.000 2.248 308 I HA -0.305 3.868 4.170 0.006 0.000 0.248 308 I C 1.711 177.855 176.117 0.046 0.000 1.107 308 I CA 1.314 62.638 61.300 0.040 0.000 1.373 308 I CB 0.226 38.243 38.000 0.028 0.000 1.055 308 I HN 0.286 nan 8.210 nan 0.000 0.418 309 L N -0.768 120.509 121.223 0.090 0.000 2.456 309 L HA -0.138 4.205 4.340 0.006 0.000 0.224 309 L C 1.461 178.267 176.870 -0.107 0.000 1.148 309 L CA 0.721 55.545 54.840 -0.026 0.000 0.825 309 L CB -0.473 41.540 42.059 -0.076 0.000 0.937 309 L HN 0.409 nan 8.230 nan 0.000 0.450 310 W N -0.435 120.789 121.300 -0.127 0.000 3.290 310 W HA 0.111 4.777 4.660 0.009 0.000 0.287 310 W C 2.332 178.717 176.519 -0.223 0.000 1.288 310 W CA -0.333 56.925 57.345 -0.146 0.000 1.725 310 W CB -0.104 29.285 29.460 -0.119 0.000 1.103 310 W HN -0.045 nan 8.180 nan 0.000 0.670 311 R N 0.268 120.714 120.500 -0.090 0.000 2.075 311 R HA -0.045 4.298 4.340 0.006 0.000 0.232 311 R C -1.625 174.421 176.300 -0.423 0.000 1.126 311 R CA 0.544 56.506 56.100 -0.229 0.000 0.963 311 R CB -2.026 28.151 30.300 -0.206 0.000 0.858 311 R HN -0.085 nan 8.270 nan 0.000 0.435 312 P HA 0.007 nan 4.420 nan 0.000 0.267 312 P C -1.200 175.998 177.300 -0.169 0.000 1.209 312 P CA 0.524 63.327 63.100 -0.496 0.000 0.763 312 P CB 0.571 32.076 31.700 -0.324 0.000 0.816 313 N N 0.469 119.138 118.700 -0.053 0.000 2.927 313 N HA 0.294 5.037 4.740 0.006 0.000 0.248 313 N C -0.655 174.909 175.510 0.091 0.000 1.443 313 N CA -0.798 52.267 53.050 0.025 0.000 0.870 313 N CB 0.496 38.996 38.487 0.022 0.000 1.444 313 N HN 0.137 nan 8.380 nan 0.000 0.519 314 D N -1.363 119.117 120.400 0.135 0.000 2.342 314 D HA 0.238 4.882 4.640 0.006 0.000 0.221 314 D C 1.076 177.475 176.300 0.164 0.000 1.101 314 D CA 0.408 54.526 54.000 0.197 0.000 0.837 314 D CB -0.400 40.601 40.800 0.335 0.000 0.938 314 D HN 1.069 nan 8.370 nan 0.000 0.508 315 G N -0.305 108.554 108.800 0.097 0.000 2.238 315 G HA2 -0.263 3.700 3.960 0.006 0.000 0.217 315 G HA3 -0.263 3.700 3.960 0.006 0.000 0.217 315 G C 0.488 175.393 174.900 0.008 0.000 0.996 315 G CA 0.282 45.419 45.100 0.061 0.000 0.632 315 G HN 0.386 nan 8.290 nan 0.000 0.503 316 L N -0.667 120.534 121.223 -0.036 0.000 2.885 316 L HA 0.580 4.924 4.340 0.006 0.000 0.263 316 L C 0.292 177.108 176.870 -0.090 0.000 1.033 316 L CA 0.649 55.402 54.840 -0.146 0.000 1.051 316 L CB 1.364 43.146 42.059 -0.462 0.000 1.860 316 L HN 0.120 nan 8.230 nan 0.000 0.544 317 V N 0.124 120.019 119.914 -0.032 0.000 2.495 317 V HA 0.489 4.612 4.120 0.006 0.000 0.298 317 V C 0.108 176.244 176.094 0.070 0.000 1.031 317 V CA -0.732 61.589 62.300 0.036 0.000 0.871 317 V CB 1.592 33.454 31.823 0.065 0.000 0.988 317 V HN 0.125 nan 8.190 nan 0.000 0.432 318 S N 2.370 118.125 115.700 0.092 0.000 2.585 318 S HA 0.110 4.583 4.470 0.006 0.000 0.273 318 S C 1.219 175.780 174.600 -0.064 0.000 1.339 318 S CA -0.253 57.970 58.200 0.038 0.000 1.028 318 S CB 1.232 64.516 63.200 0.139 0.000 0.906 318 S HN 0.931 nan 8.310 nan 0.000 0.528 319 E N 1.449 121.586 120.200 -0.106 0.000 2.038 319 E HA -0.203 4.150 4.350 0.006 0.000 0.195 319 E C 1.805 178.273 176.600 -0.220 0.000 1.000 319 E CA 1.707 58.036 56.400 -0.118 0.000 0.803 319 E CB -0.218 29.417 29.700 -0.108 0.000 0.750 319 E HN 0.792 nan 8.360 nan 0.000 0.448 320 I N -1.210 119.141 120.570 -0.364 0.000 2.756 320 I HA -0.125 4.049 4.170 0.006 0.000 0.262 320 I C 2.350 178.131 176.117 -0.561 0.000 1.225 320 I CA 1.274 62.270 61.300 -0.507 0.000 1.472 320 I CB -0.226 37.371 38.000 -0.672 0.000 1.094 320 I HN 0.006 nan 8.210 nan 0.000 0.454 321 S N 0.591 116.014 115.700 -0.462 0.000 2.395 321 S HA -0.141 4.333 4.470 0.006 0.000 0.225 321 S C 2.146 176.651 174.600 -0.159 0.000 1.027 321 S CA 1.520 59.558 58.200 -0.270 0.000 0.965 321 S CB -0.287 62.883 63.200 -0.049 0.000 0.812 321 S HN 0.631 nan 8.310 nan 0.000 0.482 322 S N 0.077 115.696 115.700 -0.135 0.000 2.446 322 S HA 0.097 4.570 4.470 0.006 0.000 0.225 322 S C 1.889 176.462 174.600 -0.045 0.000 1.016 322 S CA 0.530 58.694 58.200 -0.060 0.000 0.943 322 S CB -0.310 62.868 63.200 -0.038 0.000 0.786 322 S HN 0.625 nan 8.310 nan 0.000 0.508 323 Q N -0.236 119.458 119.800 -0.177 0.000 2.079 323 Q HA -0.024 4.320 4.340 0.006 0.000 0.200 323 Q C 0.154 176.023 176.000 -0.220 0.000 0.974 323 Q CA 1.536 57.232 55.803 -0.178 0.000 0.840 323 Q CB 0.035 28.642 28.738 -0.219 0.000 0.898 323 Q HN 0.936 nan 8.270 nan 0.000 0.430 324 H N -5.056 113.785 119.070 -0.382 0.000 2.969 324 H HA 0.340 4.899 4.556 0.004 0.000 0.304 324 H C -3.102 171.815 175.328 -0.685 0.000 1.400 324 H CA -2.323 53.235 56.048 -0.817 0.000 1.182 324 H CB 0.321 29.711 29.762 -0.619 0.000 1.865 324 H HN -0.274 nan 8.280 nan 0.000 0.512 325 P HA 0.151 nan 4.420 nan 0.000 0.271 325 P C -0.159 177.126 177.300 -0.025 0.000 1.220 325 P CA -0.239 62.679 63.100 -0.303 0.000 0.768 325 P CB 0.862 32.394 31.700 -0.279 0.000 0.848 326 S N 1.812 117.503 115.700 -0.015 0.000 2.566 326 S HA 0.051 4.524 4.470 0.006 0.000 0.280 326 S C 0.254 174.883 174.600 0.048 0.000 1.343 326 S CA -0.219 58.011 58.200 0.050 0.000 1.036 326 S CB -0.316 62.899 63.200 0.024 0.000 0.866 326 S HN 0.555 nan 8.310 nan 0.000 0.526 327 D N -0.124 120.304 120.400 0.047 0.000 2.870 327 D HA -0.137 4.507 4.640 0.006 0.000 0.228 327 D C -0.515 175.793 176.300 0.013 0.000 1.147 327 D CA 1.374 55.386 54.000 0.020 0.000 0.757 327 D CB -1.418 39.393 40.800 0.019 0.000 1.091 327 D HN 0.830 nan 8.370 nan 0.000 0.429 328 E N 0.039 120.243 120.200 0.007 0.000 2.263 328 E HA 0.174 4.528 4.350 0.006 0.000 0.268 328 E C 0.095 176.665 176.600 -0.051 0.000 0.884 328 E CA -0.949 55.462 56.400 0.018 0.000 0.766 328 E CB 2.176 31.953 29.700 0.130 0.000 1.196 328 E HN 0.057 nan 8.360 nan 0.000 0.416 329 K N 4.429 124.794 120.400 -0.058 0.000 2.530 329 K HA -0.040 4.283 4.320 0.006 0.000 0.280 329 K C -0.585 175.952 176.600 -0.105 0.000 1.004 329 K CA 0.588 56.813 56.287 -0.104 0.000 1.071 329 K CB 0.242 32.688 32.500 -0.091 0.000 0.876 329 K HN 0.652 nan 8.250 nan 0.000 0.487 330 N N 4.087 122.675 118.700 -0.188 0.000 2.647 330 N HA 0.563 5.307 4.740 0.006 0.000 0.266 330 N C -1.297 174.136 175.510 -0.127 0.000 1.373 330 N CA -0.874 52.081 53.050 -0.158 0.000 0.807 330 N CB 1.756 39.987 38.487 -0.426 0.000 1.513 330 N HN 0.652 nan 8.380 nan 0.000 0.505 331 I N -0.190 120.339 120.570 -0.068 0.000 2.743 331 I HA 0.204 4.378 4.170 0.006 0.000 0.292 331 I C -1.084 175.020 176.117 -0.022 0.000 1.343 331 I CA -0.343 60.910 61.300 -0.078 0.000 1.038 331 I CB 2.203 40.101 38.000 -0.171 0.000 1.311 331 I HN 0.557 nan 8.210 nan 0.000 0.426 332 S N 5.863 121.553 115.700 -0.018 0.000 2.510 332 S HA 0.509 4.982 4.470 0.006 0.000 0.279 332 S C -0.281 174.333 174.600 0.023 0.000 1.284 332 S CA -0.356 57.846 58.200 0.004 0.000 1.059 332 S CB 0.700 63.901 63.200 0.002 0.000 0.901 332 S HN 0.501 nan 8.310 nan 0.000 0.491 333 V N 1.108 121.037 119.914 0.025 0.000 3.182 333 V HA 0.916 5.039 4.120 0.006 0.000 0.308 333 V C -1.094 175.002 176.094 0.003 0.000 1.240 333 V CA -1.137 61.189 62.300 0.043 0.000 1.063 333 V CB 2.246 34.118 31.823 0.083 0.000 1.076 333 V HN 0.732 nan 8.190 nan 0.000 0.446 334 D N -0.895 119.510 120.400 0.008 0.000 2.904 334 D HA 0.342 4.985 4.640 0.006 0.000 0.290 334 D C 0.767 177.063 176.300 -0.008 0.000 1.180 334 D CA 0.190 54.186 54.000 -0.008 0.000 1.065 334 D CB 0.361 41.170 40.800 0.016 0.000 1.386 334 D HN 0.651 nan 8.370 nan 0.000 0.599 335 E N -0.318 119.890 120.200 0.013 0.000 2.347 335 E HA -0.115 4.239 4.350 0.006 0.000 0.196 335 E C 0.085 176.712 176.600 0.045 0.000 1.008 335 E CA 0.735 57.152 56.400 0.029 0.000 0.852 335 E CB -0.416 29.322 29.700 0.063 0.000 0.783 335 E HN 0.366 nan 8.360 nan 0.000 0.505 336 N N 0.643 119.367 118.700 0.040 0.000 2.205 336 N HA 0.088 4.831 4.740 0.006 0.000 0.201 336 N C -0.236 175.295 175.510 0.036 0.000 1.128 336 N CA -0.003 53.071 53.050 0.041 0.000 0.867 336 N CB 0.823 39.334 38.487 0.039 0.000 0.996 336 N HN -0.039 nan 8.380 nan 0.000 0.503 337 S N 1.201 116.923 115.700 0.038 0.000 2.584 337 S HA 0.077 4.550 4.470 0.006 0.000 0.270 337 S C 0.609 175.215 174.600 0.009 0.000 1.346 337 S CA -0.195 58.030 58.200 0.041 0.000 1.018 337 S CB 1.302 64.545 63.200 0.071 0.000 0.899 337 S HN 0.104 nan 8.310 nan 0.000 0.542 338 E N 1.097 121.274 120.200 -0.039 0.000 2.390 338 E HA 0.180 4.533 4.350 0.006 0.000 0.261 338 E C -0.127 176.293 176.600 -0.301 0.000 1.076 338 E CA -0.158 56.164 56.400 -0.129 0.000 0.905 338 E CB 0.480 30.101 29.700 -0.131 0.000 0.984 338 E HN 0.428 nan 8.360 nan 0.000 0.427 339 L N 2.887 123.997 121.223 -0.189 0.000 2.439 339 L HA 0.092 4.435 4.340 0.006 0.000 0.269 339 L C 0.502 177.215 176.870 -0.261 0.000 1.179 339 L CA 0.299 55.094 54.840 -0.074 0.000 0.828 339 L CB 0.143 42.256 42.059 0.091 0.000 1.106 339 L HN 0.260 nan 8.230 nan 0.000 0.467 340 H N 2.188 121.399 119.070 0.235 0.000 2.667 340 H HA 0.405 4.964 4.556 0.005 0.000 0.353 340 H C -0.866 174.466 175.328 0.007 0.000 1.072 340 H CA -0.847 55.264 56.048 0.106 0.000 1.214 340 H CB 1.863 31.665 29.762 0.067 0.000 1.600 340 H HN 0.466 nan 8.280 nan 0.000 0.527 341 K N 0.082 120.434 120.400 -0.081 0.000 2.098 341 K HA 0.389 4.712 4.320 0.006 0.000 0.261 341 K C 0.821 177.345 176.600 -0.126 0.000 0.987 341 K CA 0.168 56.240 56.287 -0.358 0.000 0.916 341 K CB 1.149 33.357 32.500 -0.486 0.000 1.039 341 K HN 0.892 nan 8.250 nan 0.000 0.455 342 G N 0.759 109.511 108.800 -0.080 0.000 2.179 342 G HA2 -0.257 3.706 3.960 0.006 0.000 0.257 342 G HA3 -0.257 3.706 3.960 0.006 0.000 0.257 342 G C 0.003 174.813 174.900 -0.150 0.000 1.010 342 G CA 0.882 45.952 45.100 -0.050 0.000 0.736 342 G HN 0.611 nan 8.290 nan 0.000 0.513 343 T N -1.280 113.197 114.554 -0.129 0.000 2.993 343 T HA 0.460 4.814 4.350 0.006 0.000 0.312 343 T C -0.788 173.835 174.700 -0.128 0.000 1.115 343 T CA -0.629 61.366 62.100 -0.175 0.000 1.027 343 T CB 0.649 69.461 68.868 -0.094 0.000 1.116 343 T HN 0.401 nan 8.240 nan 0.000 0.464 344 W N 3.973 125.196 121.300 -0.127 0.000 2.655 344 W HA 0.268 4.930 4.660 0.003 0.000 0.333 344 W C 0.865 177.372 176.519 -0.020 0.000 1.382 344 W CA -0.433 56.882 57.345 -0.050 0.000 1.398 344 W CB 0.188 29.569 29.460 -0.132 0.000 1.481 344 W HN 0.502 nan 8.180 nan 0.000 0.526 345 Q N 2.657 122.612 119.800 0.258 0.000 2.369 345 Q HA 0.183 4.527 4.340 0.006 0.000 0.247 345 Q C -0.270 175.780 176.000 0.084 0.000 1.083 345 Q CA -0.361 55.533 55.803 0.151 0.000 0.905 345 Q CB 0.648 29.474 28.738 0.147 0.000 1.305 345 Q HN 0.210 nan 8.270 nan 0.000 0.465 346 V N 4.265 124.215 119.914 0.059 0.000 2.389 346 V HA 0.116 4.240 4.120 0.006 0.000 0.264 346 V C 0.167 176.226 176.094 -0.059 0.000 1.049 346 V CA -0.383 61.925 62.300 0.014 0.000 0.932 346 V CB 0.528 32.382 31.823 0.052 0.000 1.011 346 V HN 0.740 nan 8.190 nan 0.000 0.475 347 M N 8.491 127.998 119.600 -0.155 0.000 2.255 347 M HA 0.427 4.910 4.480 0.006 0.000 0.336 347 M C -2.289 173.963 176.300 -0.079 0.000 1.135 347 M CA -1.806 53.379 55.300 -0.192 0.000 1.145 347 M CB 0.632 32.962 32.600 -0.450 0.000 1.473 347 M HN 0.313 nan 8.290 nan 0.000 0.462 348 P HA 0.073 nan 4.420 nan 0.000 0.268 348 P C -0.947 176.365 177.300 0.021 0.000 1.205 348 P CA -0.051 63.050 63.100 0.001 0.000 0.771 348 P CB 0.079 31.788 31.700 0.015 0.000 0.858 349 T N 3.993 118.566 114.554 0.032 0.000 2.902 349 T HA 0.101 4.454 4.350 0.006 0.000 0.301 349 T C 0.612 175.357 174.700 0.075 0.000 1.012 349 T CA 0.392 62.529 62.100 0.060 0.000 1.151 349 T CB -0.307 68.595 68.868 0.056 0.000 0.946 349 T HN 0.273 nan 8.240 nan 0.000 0.542 350 M N 3.805 123.460 119.600 0.093 0.000 2.151 350 M HA 0.230 4.713 4.480 0.006 0.000 0.349 350 M C 0.270 176.686 176.300 0.193 0.000 1.284 350 M CA -0.713 54.621 55.300 0.057 0.000 1.173 350 M CB 0.511 32.966 32.600 -0.242 0.000 1.469 350 M HN 0.294 nan 8.290 nan 0.000 0.439 351 K N 2.208 122.722 120.400 0.190 0.000 2.416 351 K HA 0.314 4.637 4.320 0.006 0.000 0.283 351 K C 0.950 177.704 176.600 0.257 0.000 1.037 351 K CA 1.256 57.658 56.287 0.192 0.000 0.995 351 K CB 0.187 32.767 32.500 0.133 0.000 0.938 351 K HN 0.781 nan 8.250 nan 0.000 0.475 352 G N 3.083 112.011 108.800 0.213 0.000 2.213 352 G HA2 -0.213 3.750 3.960 0.006 0.000 0.226 352 G HA3 -0.213 3.750 3.960 0.006 0.000 0.226 352 G C -0.735 174.249 174.900 0.141 0.000 0.992 352 G CA -0.124 45.067 45.100 0.152 0.000 0.632 352 G HN 0.517 nan 8.290 nan 0.000 0.511 353 W N 2.957 124.209 121.300 -0.082 0.000 2.316 353 W HA 0.591 5.255 4.660 0.006 0.000 0.308 353 W C 0.291 176.617 176.519 -0.322 0.000 1.106 353 W CA -0.122 56.965 57.345 -0.430 0.000 1.262 353 W CB 0.902 29.830 29.460 -0.886 0.000 1.233 353 W HN 0.373 nan 8.180 nan 0.000 0.447 354 D N -0.582 119.750 120.400 -0.113 0.000 2.440 354 D HA 0.105 4.748 4.640 0.006 0.000 0.258 354 D C 1.138 177.551 176.300 0.189 0.000 1.092 354 D CA -0.482 53.564 54.000 0.076 0.000 1.016 354 D CB 0.450 41.296 40.800 0.077 0.000 1.141 354 D HN 0.467 nan 8.370 nan 0.000 0.552 355 H N -0.216 118.995 119.070 0.235 0.000 2.400 355 H HA -0.168 4.391 4.556 0.005 0.000 0.295 355 H C 1.498 177.046 175.328 0.367 0.000 1.118 355 H CA 2.595 58.861 56.048 0.364 0.000 1.256 355 H CB 0.132 30.026 29.762 0.221 0.000 1.365 355 H HN 0.325 nan 8.280 nan 0.000 0.502 356 S N -0.611 115.220 115.700 0.220 0.000 2.425 356 S HA -0.076 4.398 4.470 0.006 0.000 0.225 356 S C 1.559 176.122 174.600 -0.062 0.000 1.024 356 S CA 0.675 58.909 58.200 0.058 0.000 0.951 356 S CB 0.135 63.360 63.200 0.042 0.000 0.796 356 S HN 0.490 nan 8.310 nan 0.000 0.498 357 D N 1.372 121.681 120.400 -0.151 0.000 2.149 357 D HA -0.076 4.567 4.640 0.006 0.000 0.198 357 D C 1.337 177.527 176.300 -0.183 0.000 0.990 357 D CA 0.923 54.689 54.000 -0.390 0.000 0.839 357 D CB -0.334 39.930 40.800 -0.894 0.000 0.948 357 D HN 0.319 nan 8.370 nan 0.000 0.460 358 F N 0.678 120.684 119.950 0.092 0.000 2.250 358 F HA -0.087 4.443 4.527 0.004 0.000 0.301 358 F C 2.112 177.995 175.800 0.138 0.000 1.077 358 F CA 0.738 58.840 58.000 0.170 0.000 1.348 358 F CB -0.341 38.719 39.000 0.099 0.000 1.040 358 F HN 0.065 nan 8.300 nan 0.000 0.509 359 I N -4.040 116.542 120.570 0.020 0.000 3.936 359 I HA 0.538 4.711 4.170 0.006 0.000 0.330 359 I C 1.311 177.361 176.117 -0.111 0.000 1.509 359 I CA 0.344 61.576 61.300 -0.114 0.000 1.126 359 I CB 0.016 37.608 38.000 -0.679 0.000 1.115 359 I HN 0.072 nan 8.210 nan 0.000 0.424 360 G N 2.129 110.897 108.800 -0.053 0.000 2.168 360 G HA2 -0.294 3.669 3.960 0.006 0.000 0.257 360 G HA3 -0.294 3.669 3.960 0.006 0.000 0.257 360 G C 0.257 175.096 174.900 -0.103 0.000 0.997 360 G CA 0.347 45.403 45.100 -0.074 0.000 0.708 360 G HN 0.571 nan 8.290 nan 0.000 0.520 361 N N 0.692 119.313 118.700 -0.132 0.000 2.389 361 N HA 0.124 4.867 4.740 0.006 0.000 0.237 361 N C -0.615 174.860 175.510 -0.058 0.000 1.148 361 N CA 0.182 53.166 53.050 -0.109 0.000 0.854 361 N CB 0.396 38.787 38.487 -0.160 0.000 1.115 361 N HN 0.383 nan 8.380 nan 0.000 0.492 362 D N 0.160 120.522 120.400 -0.062 0.000 2.432 362 D HA 0.310 4.953 4.640 0.006 0.000 0.265 362 D C 0.823 177.104 176.300 -0.032 0.000 1.160 362 D CA -0.535 53.445 54.000 -0.033 0.000 0.911 362 D CB 0.935 41.708 40.800 -0.045 0.000 1.052 362 D HN 0.096 nan 8.370 nan 0.000 0.508 363 A N 3.561 126.368 122.820 -0.021 0.000 1.972 363 A HA -0.100 4.224 4.320 0.006 0.000 0.219 363 A C 2.053 179.620 177.584 -0.028 0.000 1.169 363 A CA 0.904 52.925 52.037 -0.026 0.000 0.635 363 A CB -0.278 18.708 19.000 -0.023 0.000 0.810 363 A HN 0.648 nan 8.150 nan 0.000 0.446 364 L N -0.506 120.704 121.223 -0.022 0.000 2.313 364 L HA -0.018 4.326 4.340 0.006 0.000 0.214 364 L C 0.607 177.461 176.870 -0.028 0.000 1.119 364 L CA 0.321 55.144 54.840 -0.028 0.000 0.809 364 L CB -0.419 41.625 42.059 -0.026 0.000 0.933 364 L HN 0.259 nan 8.230 nan 0.000 0.449 365 D N 1.001 121.387 120.400 -0.023 0.000 2.383 365 D HA -0.011 4.632 4.640 0.006 0.000 0.245 365 D C 1.384 177.654 176.300 -0.049 0.000 1.263 365 D CA 0.154 54.136 54.000 -0.029 0.000 0.936 365 D CB 1.125 41.925 40.800 -0.000 0.000 1.053 365 D HN 0.171 nan 8.370 nan 0.000 0.507 366 T N 0.973 115.489 114.554 -0.063 0.000 2.904 366 T HA -0.111 4.242 4.350 0.006 0.000 0.267 366 T C 1.745 176.379 174.700 -0.109 0.000 1.059 366 T CA 0.688 62.746 62.100 -0.070 0.000 1.137 366 T CB 0.078 68.910 68.868 -0.060 0.000 0.879 366 T HN 0.260 nan 8.240 nan 0.000 0.467 367 K N 0.433 120.733 120.400 -0.167 0.000 2.152 367 K HA -0.086 4.237 4.320 0.006 0.000 0.206 367 K C 0.528 176.890 176.600 -0.397 0.000 1.048 367 K CA 0.956 57.075 56.287 -0.281 0.000 0.933 367 K CB -0.160 32.122 32.500 -0.363 0.000 0.721 367 K HN 0.541 nan 8.250 nan 0.000 0.447 368 H N 0.891 119.815 119.070 -0.244 0.000 2.872 368 H HA 0.092 4.651 4.556 0.005 0.000 0.273 368 H C 0.167 175.380 175.328 -0.193 0.000 1.205 368 H CA -0.285 55.571 56.048 -0.321 0.000 1.342 368 H CB 0.428 29.883 29.762 -0.511 0.000 1.469 368 H HN 0.172 nan 8.280 nan 0.000 0.487 369 S N 1.281 116.959 115.700 -0.036 0.000 2.634 369 S HA 0.330 4.803 4.470 0.006 0.000 0.261 369 S C 1.562 176.170 174.600 0.015 0.000 1.271 369 S CA -0.293 57.901 58.200 -0.011 0.000 0.985 369 S CB 1.490 64.688 63.200 -0.003 0.000 0.968 369 S HN 0.560 nan 8.310 nan 0.000 0.568 370 A N 0.409 123.238 122.820 0.014 0.000 2.014 370 A HA 0.081 4.405 4.320 0.006 0.000 0.218 370 A C 1.954 179.557 177.584 0.032 0.000 1.163 370 A CA 0.737 52.784 52.037 0.017 0.000 0.652 370 A CB -0.719 18.287 19.000 0.010 0.000 0.808 370 A HN 0.773 nan 8.150 nan 0.000 0.449 371 I N -0.256 120.344 120.570 0.051 0.000 2.617 371 I HA -0.111 4.063 4.170 0.006 0.000 0.256 371 I C 2.309 178.495 176.117 0.115 0.000 1.167 371 I CA 1.183 62.529 61.300 0.076 0.000 1.469 371 I CB -1.002 37.049 38.000 0.085 0.000 1.098 371 I HN 0.548 nan 8.210 nan 0.000 0.436 372 E N 1.023 121.301 120.200 0.130 0.000 2.047 372 E HA -0.253 4.100 4.350 0.006 0.000 0.191 372 E C 2.294 179.086 176.600 0.320 0.000 0.987 372 E CA 1.126 57.655 56.400 0.215 0.000 0.799 372 E CB 0.025 29.838 29.700 0.188 0.000 0.752 372 E HN 0.249 nan 8.360 nan 0.000 0.449 373 L N 0.824 122.208 121.223 0.268 0.000 2.046 373 L HA -0.141 4.202 4.340 0.006 0.000 0.208 373 L C 2.452 179.510 176.870 0.313 0.000 1.077 373 L CA 1.949 57.015 54.840 0.376 0.000 0.747 373 L CB -0.780 41.417 42.059 0.231 0.000 0.896 373 L HN 0.094 nan 8.230 nan 0.000 0.432 374 T N -0.381 114.203 114.554 0.049 0.000 2.746 374 T HA -0.133 4.221 4.350 0.006 0.000 0.267 374 T C 1.663 176.245 174.700 -0.197 0.000 1.039 374 T CA 1.512 63.440 62.100 -0.287 0.000 1.142 374 T CB -0.210 68.412 68.868 -0.411 0.000 0.866 374 T HN 0.387 nan 8.240 nan 0.000 0.444 375 N N 0.615 119.369 118.700 0.089 0.000 2.309 375 N HA 0.002 4.745 4.740 0.006 0.000 0.182 375 N C 1.369 177.034 175.510 0.258 0.000 1.018 375 N CA 0.506 53.698 53.050 0.237 0.000 0.876 375 N CB -0.454 38.189 38.487 0.259 0.000 0.972 375 N HN 0.379 nan 8.380 nan 0.000 0.434 376 F N 0.479 120.484 119.950 0.091 0.000 2.146 376 F HA -0.091 4.439 4.527 0.004 0.000 0.298 376 F C 1.625 177.330 175.800 -0.158 0.000 1.096 376 F CA 1.148 59.110 58.000 -0.063 0.000 1.275 376 F CB -0.537 38.383 39.000 -0.134 0.000 1.008 376 F HN -0.024 nan 8.300 nan 0.000 0.480 377 Y N -0.775 119.389 120.300 -0.227 0.000 2.457 377 Y HA -0.087 4.467 4.550 0.007 0.000 0.292 377 Y C 2.579 178.436 175.900 -0.072 0.000 1.125 377 Y CA 1.571 59.502 58.100 -0.282 0.000 1.254 377 Y CB -0.821 37.552 38.460 -0.145 0.000 1.012 377 Y HN 0.216 nan 8.280 nan 0.000 0.555 378 H N -2.010 117.144 119.070 0.140 0.000 2.353 378 H HA -0.192 4.368 4.556 0.005 0.000 0.300 378 H C 2.499 177.860 175.328 0.055 0.000 1.090 378 H CA 1.132 57.280 56.048 0.167 0.000 1.327 378 H CB 0.047 29.942 29.762 0.223 0.000 1.383 378 H HN 0.189 nan 8.280 nan 0.000 0.508 379 S N 0.148 115.924 115.700 0.127 0.000 2.368 379 S HA -0.133 4.341 4.470 0.006 0.000 0.225 379 S C 2.149 176.733 174.600 -0.026 0.000 1.030 379 S CA 1.040 59.270 58.200 0.050 0.000 0.999 379 S CB -0.248 62.979 63.200 0.045 0.000 0.844 379 S HN 0.276 nan 8.310 nan 0.000 0.459 380 I N 1.664 122.101 120.570 -0.222 0.000 2.163 380 I HA -0.189 3.984 4.170 0.006 0.000 0.243 380 I C 2.634 178.656 176.117 -0.158 0.000 1.085 380 I CA 1.590 62.757 61.300 -0.223 0.000 1.347 380 I CB -0.424 37.279 38.000 -0.495 0.000 1.044 380 I HN 0.421 nan 8.210 nan 0.000 0.408 381 S N -0.354 115.223 115.700 -0.205 0.000 2.428 381 S HA -0.148 4.325 4.470 0.006 0.000 0.230 381 S C 1.604 176.110 174.600 -0.157 0.000 1.014 381 S CA 0.953 58.948 58.200 -0.343 0.000 0.957 381 S CB -0.360 62.654 63.200 -0.309 0.000 0.784 381 S HN 0.368 nan 8.310 nan 0.000 0.499 382 D N 0.792 121.190 120.400 -0.003 0.000 2.144 382 D HA -0.051 4.592 4.640 0.006 0.000 0.200 382 D C 1.571 177.879 176.300 0.012 0.000 0.978 382 D CA 0.963 54.993 54.000 0.050 0.000 0.833 382 D CB -0.397 40.454 40.800 0.085 0.000 0.961 382 D HN 0.603 nan 8.370 nan 0.000 0.470 383 Y N 1.277 121.511 120.300 -0.110 0.000 2.293 383 Y HA -0.083 4.470 4.550 0.006 0.000 0.291 383 Y C 1.951 177.719 175.900 -0.219 0.000 1.137 383 Y CA 1.175 59.197 58.100 -0.129 0.000 1.202 383 Y CB -0.363 38.043 38.460 -0.091 0.000 0.990 383 Y HN -0.090 nan 8.280 nan 0.000 0.537 384 L N -0.557 120.334 121.223 -0.553 0.000 2.217 384 L HA -0.159 4.185 4.340 0.006 0.000 0.211 384 L C 2.118 178.709 176.870 -0.466 0.000 1.107 384 L CA 0.539 54.900 54.840 -0.798 0.000 0.783 384 L CB -0.404 40.976 42.059 -1.132 0.000 0.919 384 L HN 0.292 nan 8.230 nan 0.000 0.442 385 M N -0.711 118.758 119.600 -0.219 0.000 2.349 385 M HA -0.063 4.421 4.480 0.006 0.000 0.266 385 M C 2.240 178.477 176.300 -0.106 0.000 1.076 385 M CA 1.309 56.576 55.300 -0.055 0.000 1.126 385 M CB -0.833 31.815 32.600 0.079 0.000 1.392 385 M HN 0.153 nan 8.290 nan 0.000 0.440 386 R N 0.087 120.484 120.500 -0.172 0.000 2.096 386 R HA -0.046 4.297 4.340 0.006 0.000 0.235 386 R C 2.144 178.288 176.300 -0.259 0.000 1.127 386 R CA 1.179 57.177 56.100 -0.170 0.000 0.968 386 R CB -0.349 29.863 30.300 -0.147 0.000 0.861 386 R HN 0.308 nan 8.270 nan 0.000 0.440 387 I N 0.708 121.015 120.570 -0.438 0.000 2.252 387 I HA -0.234 3.939 4.170 0.006 0.000 0.245 387 I C 2.054 178.002 176.117 -0.282 0.000 1.102 387 I CA 1.363 62.318 61.300 -0.576 0.000 1.385 387 I CB -0.209 37.298 38.000 -0.821 0.000 1.064 387 I HN 0.199 nan 8.210 nan 0.000 0.414 388 E N 0.648 120.764 120.200 -0.140 0.000 2.106 388 E HA -0.257 4.097 4.350 0.006 0.000 0.192 388 E C 2.102 178.680 176.600 -0.036 0.000 0.984 388 E CA 1.002 57.385 56.400 -0.028 0.000 0.806 388 E CB -0.022 29.712 29.700 0.057 0.000 0.750 388 E HN 0.371 nan 8.360 nan 0.000 0.458 389 K N 0.635 121.003 120.400 -0.053 0.000 2.057 389 K HA -0.070 4.254 4.320 0.006 0.000 0.206 389 K C 2.080 178.659 176.600 -0.035 0.000 1.050 389 K CA 1.021 57.286 56.287 -0.036 0.000 0.935 389 K CB -0.039 32.440 32.500 -0.035 0.000 0.715 389 K HN 0.039 nan 8.250 nan 0.000 0.439 390 A N 0.939 123.724 122.820 -0.058 0.000 2.015 390 A HA -0.126 4.197 4.320 0.006 0.000 0.219 390 A C 1.714 179.304 177.584 0.009 0.000 1.163 390 A CA 1.331 53.353 52.037 -0.026 0.000 0.646 390 A CB -0.205 18.771 19.000 -0.039 0.000 0.806 390 A HN 0.263 nan 8.150 nan 0.000 0.448 391 E N 0.106 120.306 120.200 0.001 0.000 2.140 391 E HA -0.073 4.281 4.350 0.006 0.000 0.191 391 E C 2.441 179.045 176.600 0.008 0.000 0.973 391 E CA 1.138 57.556 56.400 0.030 0.000 0.829 391 E CB -0.363 29.360 29.700 0.039 0.000 0.781 391 E HN 0.744 nan 8.360 nan 0.000 0.466 392 S N 1.161 116.858 115.700 -0.005 0.000 2.359 392 S HA -0.130 4.344 4.470 0.006 0.000 0.224 392 S C 1.705 176.301 174.600 -0.007 0.000 1.035 392 S CA 1.504 59.698 58.200 -0.009 0.000 1.018 392 S CB -1.071 62.123 63.200 -0.010 0.000 0.876 392 S HN 0.324 nan 8.310 nan 0.000 0.448 393 T N 0.000 114.552 114.554 -0.003 0.000 3.816 393 T HA 0.000 4.353 4.350 0.006 0.000 0.228 393 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 393 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658