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 3exg_1_A DATA FIRST_RESID 0 DATA SEQUENCE MFANDATFEI KKCDLHRLEE GPPVTTVLTR EDGLKYYRMM QTVRRMELKA DATA SEQUENCE DQLYKQKIIR GFCHLCDGQE ACCVGLEAGI NPTDHLITAY RAHGFTFTRG DATA SEQUENCE LSVREILAEL TGRKGGCAKG KGGSMHMYAK NFYGGNGIVG AQVPLGAGIA DATA SEQUENCE LACKYNGKDE VCLTLYGDGA ANQGQIFEAY NMAALWKLPC IFICENNRXX DATA SEQUENCE XXXXXXRAAA STDYYKRGDF IPGLRVDGMD ILCVREATRF AAAYCRSGKG DATA SEQUENCE PILMELQTYR YHXXXXXXXX XXXXTREEIQ EVRSKSDPIM LLKDRMVNSN DATA SEQUENCE LASVEELKEI DVEVRKEIED AAQFATADPE PPLEELGYHI YSSDPPFEVR DATA SEQUENCE GANQWIKFKS VS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.096 176.300 -0.340 0.000 1.140 0 M CA 0.000 55.128 55.300 -0.287 0.000 0.988 0 M CB 0.000 32.515 32.600 -0.142 0.000 1.302 1 F N 2.759 122.701 119.950 -0.013 0.000 2.450 1 F HA 0.883 5.408 4.527 -0.002 0.000 0.332 1 F C 1.190 176.983 175.800 -0.012 0.000 1.093 1 F CA -0.578 57.414 58.000 -0.013 0.000 1.003 1 F CB 1.783 40.774 39.000 -0.016 0.000 1.151 1 F HN 1.166 nan 8.300 nan 0.000 0.474 2 A N 2.242 125.180 122.820 0.198 0.000 2.645 2 A HA -0.076 4.243 4.320 -0.002 0.000 0.233 2 A C 1.200 178.839 177.584 0.091 0.000 1.100 2 A CA 0.225 52.322 52.037 0.100 0.000 0.793 2 A CB 0.066 19.108 19.000 0.071 0.000 1.028 2 A HN 0.847 nan 8.150 nan 0.000 0.516 3 N N 0.096 118.826 118.700 0.049 0.000 2.388 3 N HA 0.077 4.816 4.740 -0.002 0.000 0.176 3 N C -0.441 175.081 175.510 0.020 0.000 1.062 3 N CA 1.122 54.191 53.050 0.032 0.000 0.895 3 N CB 0.191 38.691 38.487 0.022 0.000 1.018 3 N HN 0.866 nan 8.380 nan 0.000 0.456 4 D N -1.653 118.759 120.400 0.021 0.000 2.728 4 D HA 0.426 5.065 4.640 -0.002 0.000 0.249 4 D C -1.357 174.939 176.300 -0.006 0.000 1.225 4 D CA -0.685 53.329 54.000 0.023 0.000 0.748 4 D CB 1.464 42.276 40.800 0.019 0.000 1.326 4 D HN -0.056 nan 8.370 nan 0.000 0.426 5 A N 0.076 122.884 122.820 -0.021 0.000 2.524 5 A HA 0.848 5.167 4.320 -0.002 0.000 0.289 5 A C -1.220 176.177 177.584 -0.312 0.000 1.248 5 A CA -0.603 51.301 52.037 -0.220 0.000 0.712 5 A CB 2.056 20.838 19.000 -0.363 0.000 1.312 5 A HN 0.454 nan 8.150 nan 0.000 0.441 6 T N 0.741 114.918 114.554 -0.630 0.000 2.937 6 T HA 0.645 4.994 4.350 -0.002 0.000 0.297 6 T C -1.577 172.767 174.700 -0.594 0.000 0.991 6 T CA 0.071 61.932 62.100 -0.398 0.000 0.990 6 T CB 0.154 68.914 68.868 -0.179 0.000 0.991 6 T HN 0.383 nan 8.240 nan 0.000 0.440 7 F N 0.884 120.842 119.950 0.013 0.000 2.598 7 F HA 0.604 5.130 4.527 -0.002 0.000 0.327 7 F C 0.621 176.425 175.800 0.006 0.000 1.057 7 F CA -1.402 56.604 58.000 0.011 0.000 0.957 7 F CB 1.210 40.219 39.000 0.014 0.000 1.278 7 F HN 0.341 nan 8.300 nan 0.000 0.484 8 E N 1.970 122.287 120.200 0.196 0.000 2.249 8 E HA 0.491 4.840 4.350 -0.002 0.000 0.280 8 E C -0.591 176.067 176.600 0.097 0.000 1.016 8 E CA -0.520 55.944 56.400 0.107 0.000 0.830 8 E CB 1.407 31.148 29.700 0.067 0.000 1.081 8 E HN 0.504 nan 8.360 nan 0.000 0.395 9 I N -0.987 119.616 120.570 0.055 0.000 2.750 9 I HA 0.456 4.625 4.170 -0.002 0.000 0.308 9 I C 0.040 176.157 176.117 -0.001 0.000 1.016 9 I CA -1.200 60.112 61.300 0.021 0.000 1.098 9 I CB 1.532 39.538 38.000 0.010 0.000 1.279 9 I HN 0.325 nan 8.210 nan 0.000 0.454 10 K N 3.201 123.591 120.400 -0.017 0.000 2.336 10 K HA 0.051 4.370 4.320 -0.002 0.000 0.262 10 K C -0.323 176.249 176.600 -0.046 0.000 0.992 10 K CA -0.223 56.048 56.287 -0.028 0.000 0.927 10 K CB 0.717 33.197 32.500 -0.034 0.000 0.956 10 K HN 0.856 nan 8.250 nan 0.000 0.495 11 K N 2.433 122.802 120.400 -0.050 0.000 2.205 11 K HA 0.173 4.492 4.320 -0.002 0.000 0.279 11 K C -0.935 175.606 176.600 -0.097 0.000 1.027 11 K CA -0.806 55.438 56.287 -0.071 0.000 0.932 11 K CB 0.929 33.395 32.500 -0.056 0.000 1.032 11 K HN 0.466 nan 8.250 nan 0.000 0.466 12 C N 3.498 122.717 119.300 -0.134 0.000 2.652 12 C HA 0.150 4.608 4.460 -0.002 0.000 0.412 12 C C 0.114 175.006 174.990 -0.164 0.000 1.294 12 C CA -0.495 58.420 59.018 -0.172 0.000 2.127 12 C CB -0.329 27.285 27.740 -0.210 0.000 2.691 12 C HN 0.832 nan 8.230 nan 0.000 0.615 13 D N 1.625 121.886 120.400 -0.232 0.000 2.313 13 D HA 0.432 5.071 4.640 -0.002 0.000 0.247 13 D C -0.225 175.985 176.300 -0.150 0.000 1.094 13 D CA 0.129 54.020 54.000 -0.181 0.000 0.925 13 D CB 0.911 41.577 40.800 -0.224 0.000 1.188 13 D HN 0.370 nan 8.370 nan 0.000 0.430 14 L N 0.649 121.912 121.223 0.067 0.000 2.303 14 L HA 0.448 4.787 4.340 -0.002 0.000 0.266 14 L C -0.515 176.590 176.870 0.391 0.000 1.011 14 L CA -0.862 54.074 54.840 0.159 0.000 0.818 14 L CB 1.869 43.971 42.059 0.071 0.000 1.326 14 L HN 0.450 nan 8.230 nan 0.000 0.435 15 H N 1.713 120.915 119.070 0.220 0.000 3.096 15 H HA 0.365 4.920 4.556 -0.002 0.000 0.335 15 H C -0.259 175.113 175.328 0.073 0.000 0.990 15 H CA -0.573 55.545 56.048 0.118 0.000 1.393 15 H CB 0.851 30.624 29.762 0.019 0.000 1.742 15 H HN 0.498 nan 8.280 nan 0.000 0.501 16 R N 2.685 122.967 120.500 -0.364 0.000 3.875 16 R HA -0.138 4.200 4.340 -0.002 0.000 0.321 16 R C -1.105 175.155 176.300 -0.065 0.000 1.196 16 R CA 0.939 56.860 56.100 -0.299 0.000 0.868 16 R CB -1.806 28.208 30.300 -0.477 0.000 1.333 16 R HN 0.590 nan 8.270 nan 0.000 0.522 17 L N 0.391 121.619 121.223 0.008 0.000 2.354 17 L HA 0.259 4.598 4.340 -0.002 0.000 0.269 17 L C 1.845 178.760 176.870 0.076 0.000 1.005 17 L CA -0.700 54.190 54.840 0.083 0.000 0.819 17 L CB 1.752 43.888 42.059 0.128 0.000 1.311 17 L HN 0.027 nan 8.230 nan 0.000 0.423 18 E N 1.448 121.709 120.200 0.102 0.000 2.024 18 E HA 0.050 4.399 4.350 -0.002 0.000 0.190 18 E C -0.407 176.236 176.600 0.071 0.000 0.974 18 E CA 0.605 57.053 56.400 0.079 0.000 0.810 18 E CB 0.277 30.033 29.700 0.092 0.000 0.775 18 E HN 0.598 nan 8.360 nan 0.000 0.453 19 E N 0.387 120.649 120.200 0.103 0.000 2.293 19 E HA 0.577 4.926 4.350 -0.002 0.000 0.270 19 E C -0.546 176.079 176.600 0.042 0.000 0.879 19 E CA -0.603 55.835 56.400 0.063 0.000 0.756 19 E CB 2.225 31.977 29.700 0.088 0.000 1.208 19 E HN 0.270 nan 8.360 nan 0.000 0.428 20 G N 1.699 110.391 108.800 -0.180 0.000 2.828 20 G HA2 0.544 4.503 3.960 -0.002 0.000 0.244 20 G HA3 0.544 4.503 3.960 -0.002 0.000 0.244 20 G C -2.463 171.911 174.900 -0.877 0.000 1.365 20 G CA -1.162 43.535 45.100 -0.671 0.000 1.041 20 G HN 0.307 nan 8.290 nan 0.000 0.560 21 P HA 0.259 nan 4.420 nan 0.000 0.274 21 P C -2.428 174.740 177.300 -0.220 0.000 1.231 21 P CA -0.895 61.891 63.100 -0.523 0.000 0.790 21 P CB 0.418 31.900 31.700 -0.364 0.000 0.951 22 P HA -0.036 nan 4.420 nan 0.000 0.268 22 P C 0.758 178.036 177.300 -0.036 0.000 1.208 22 P CA 0.063 63.143 63.100 -0.034 0.000 0.777 22 P CB 0.241 31.948 31.700 0.013 0.000 0.875 23 V N -1.848 118.052 119.914 -0.024 0.000 3.499 23 V HA 0.219 4.338 4.120 -0.002 0.000 0.308 23 V C 0.653 176.756 176.094 0.015 0.000 1.319 23 V CA 0.282 62.574 62.300 -0.013 0.000 1.194 23 V CB -0.813 31.000 31.823 -0.015 0.000 1.072 23 V HN 0.652 nan 8.190 nan 0.000 0.426 24 T N -0.127 114.442 114.554 0.026 0.000 2.993 24 T HA 0.592 4.941 4.350 -0.002 0.000 0.312 24 T C -0.771 173.966 174.700 0.061 0.000 1.115 24 T CA 0.280 62.407 62.100 0.045 0.000 1.027 24 T CB 2.152 71.035 68.868 0.026 0.000 1.116 24 T HN 0.539 nan 8.240 nan 0.000 0.464 25 T N 2.068 116.681 114.554 0.099 0.000 2.821 25 T HA 0.656 5.005 4.350 -0.002 0.000 0.306 25 T C -1.591 173.194 174.700 0.143 0.000 1.313 25 T CA -0.389 61.778 62.100 0.111 0.000 1.012 25 T CB 1.575 70.514 68.868 0.118 0.000 1.298 25 T HN 0.444 nan 8.240 nan 0.000 0.502 26 V N 3.741 123.729 119.914 0.124 0.000 2.370 26 V HA 0.507 4.625 4.120 -0.002 0.000 0.283 26 V C -0.095 176.098 176.094 0.165 0.000 1.023 26 V CA -0.730 61.644 62.300 0.124 0.000 0.857 26 V CB 1.212 33.075 31.823 0.065 0.000 0.985 26 V HN 0.735 nan 8.190 nan 0.000 0.443 27 L N 6.226 127.593 121.223 0.240 0.000 2.265 27 L HA 0.508 4.847 4.340 -0.002 0.000 0.289 27 L C 0.708 177.650 176.870 0.121 0.000 1.033 27 L CA -0.207 54.760 54.840 0.210 0.000 0.814 27 L CB 1.857 44.108 42.059 0.320 0.000 1.203 27 L HN 0.845 nan 8.230 nan 0.000 0.423 28 T N 1.578 116.153 114.554 0.035 0.000 2.882 28 T HA 0.170 4.519 4.350 -0.002 0.000 0.287 28 T C 1.190 175.865 174.700 -0.043 0.000 1.014 28 T CA -0.449 61.650 62.100 -0.002 0.000 1.049 28 T CB 1.432 70.288 68.868 -0.019 0.000 1.001 28 T HN 0.725 nan 8.240 nan 0.000 0.525 29 R N 0.770 121.247 120.500 -0.038 0.000 2.070 29 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 29 R C 2.080 178.309 176.300 -0.118 0.000 1.138 29 R CA 2.045 58.100 56.100 -0.074 0.000 0.936 29 R CB -0.862 29.406 30.300 -0.053 0.000 0.839 29 R HN 0.961 nan 8.270 nan 0.000 0.429 30 E N 0.025 120.168 120.200 -0.096 0.000 2.267 30 E HA -0.193 4.156 4.350 -0.002 0.000 0.197 30 E C 1.110 177.612 176.600 -0.164 0.000 0.998 30 E CA 1.251 57.589 56.400 -0.104 0.000 0.830 30 E CB 0.028 29.689 29.700 -0.064 0.000 0.751 30 E HN 0.354 nan 8.360 nan 0.000 0.491 31 D N -0.534 119.729 120.400 -0.228 0.000 2.106 31 D HA -0.068 4.571 4.640 -0.002 0.000 0.203 31 D C 1.858 177.713 176.300 -0.742 0.000 0.977 31 D CA 1.324 55.046 54.000 -0.463 0.000 0.844 31 D CB -0.533 40.007 40.800 -0.433 0.000 1.002 31 D HN 0.321 nan 8.370 nan 0.000 0.461 32 G N 0.691 109.201 108.800 -0.483 0.000 2.479 32 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.220 32 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.220 32 G C 1.634 176.422 174.900 -0.187 0.000 1.115 32 G CA 0.319 45.228 45.100 -0.317 0.000 0.757 32 G HN 0.172 nan 8.290 nan 0.000 0.560 33 L N -0.123 120.984 121.223 -0.194 0.000 2.179 33 L HA 0.194 4.533 4.340 -0.002 0.000 0.208 33 L C 2.655 179.504 176.870 -0.034 0.000 1.096 33 L CA 1.491 56.268 54.840 -0.106 0.000 0.779 33 L CB -0.169 41.820 42.059 -0.118 0.000 0.922 33 L HN 0.177 nan 8.230 nan 0.000 0.443 34 K N -1.706 118.622 120.400 -0.121 0.000 2.076 34 K HA -0.151 4.167 4.320 -0.002 0.000 0.204 34 K C 2.134 178.801 176.600 0.113 0.000 1.051 34 K CA 0.979 57.245 56.287 -0.035 0.000 0.949 34 K CB -0.091 32.357 32.500 -0.086 0.000 0.726 34 K HN 0.142 nan 8.250 nan 0.000 0.443 35 Y N -0.380 119.936 120.300 0.026 0.000 2.256 35 Y HA -0.225 4.323 4.550 -0.002 0.000 0.288 35 Y C 2.167 178.096 175.900 0.048 0.000 1.155 35 Y CA 0.637 58.748 58.100 0.017 0.000 1.203 35 Y CB -1.161 37.300 38.460 0.002 0.000 0.980 35 Y HN 0.208 nan 8.280 nan 0.000 0.530 36 Y N 0.850 121.212 120.300 0.105 0.000 2.153 36 Y HA -0.156 4.393 4.550 -0.002 0.000 0.289 36 Y C 2.867 178.795 175.900 0.046 0.000 1.127 36 Y CA 1.868 59.997 58.100 0.049 0.000 1.131 36 Y CB -0.292 38.169 38.460 0.002 0.000 0.995 36 Y HN -0.036 nan 8.280 nan 0.000 0.505 37 R N -0.159 120.466 120.500 0.207 0.000 2.105 37 R HA -0.207 4.132 4.340 -0.002 0.000 0.239 37 R C 2.168 178.519 176.300 0.085 0.000 1.135 37 R CA 1.867 58.041 56.100 0.123 0.000 0.967 37 R CB -0.281 30.095 30.300 0.127 0.000 0.861 37 R HN 0.422 nan 8.270 nan 0.000 0.442 38 M N -0.164 119.505 119.600 0.114 0.000 2.077 38 M HA -0.177 4.302 4.480 -0.002 0.000 0.261 38 M C 2.351 178.688 176.300 0.062 0.000 1.070 38 M CA 1.784 57.178 55.300 0.157 0.000 1.125 38 M CB -0.104 32.560 32.600 0.107 0.000 1.339 38 M HN 0.222 nan 8.290 nan 0.000 0.409 39 M N -0.560 119.021 119.600 -0.031 0.000 2.073 39 M HA -0.281 4.198 4.480 -0.002 0.000 0.258 39 M C 2.178 178.381 176.300 -0.162 0.000 1.070 39 M CA 1.697 56.929 55.300 -0.113 0.000 1.103 39 M CB -1.002 31.509 32.600 -0.148 0.000 1.321 39 M HN 0.267 nan 8.290 nan 0.000 0.405 40 Q N 0.000 119.642 119.800 -0.264 0.000 2.152 40 Q HA -0.136 4.202 4.340 -0.002 0.000 0.206 40 Q C 1.999 177.915 176.000 -0.140 0.000 0.985 40 Q CA 1.949 57.607 55.803 -0.242 0.000 0.863 40 Q CB -0.685 27.882 28.738 -0.285 0.000 0.904 40 Q HN 0.548 nan 8.270 nan 0.000 0.422 41 T N 0.185 114.674 114.554 -0.108 0.000 2.770 41 T HA -0.062 4.287 4.350 -0.002 0.000 0.263 41 T C 2.012 176.559 174.700 -0.255 0.000 1.039 41 T CA 1.170 63.162 62.100 -0.180 0.000 1.142 41 T CB -0.200 68.551 68.868 -0.195 0.000 0.868 41 T HN 0.045 nan 8.240 nan 0.000 0.435 42 V N 1.851 121.655 119.914 -0.184 0.000 2.332 42 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 42 V C 2.654 178.684 176.094 -0.107 0.000 1.055 42 V CA 1.767 63.976 62.300 -0.152 0.000 1.038 42 V CB -0.574 31.203 31.823 -0.076 0.000 0.651 42 V HN 0.268 nan 8.190 nan 0.000 0.450 43 R N 0.761 121.207 120.500 -0.091 0.000 2.082 43 R HA -0.139 4.199 4.340 -0.002 0.000 0.234 43 R C 2.323 178.601 176.300 -0.036 0.000 1.136 43 R CA 1.722 57.795 56.100 -0.045 0.000 0.935 43 R CB -0.638 29.634 30.300 -0.046 0.000 0.842 43 R HN 0.261 nan 8.270 nan 0.000 0.430 44 R N 0.407 120.868 120.500 -0.064 0.000 2.127 44 R HA -0.132 4.207 4.340 -0.002 0.000 0.238 44 R C 2.200 178.461 176.300 -0.065 0.000 1.134 44 R CA 1.743 57.811 56.100 -0.053 0.000 0.975 44 R CB -0.933 29.329 30.300 -0.063 0.000 0.865 44 R HN 0.487 nan 8.270 nan 0.000 0.447 45 M N 0.781 120.317 119.600 -0.107 0.000 2.077 45 M HA -0.138 4.341 4.480 -0.002 0.000 0.261 45 M C 1.432 177.696 176.300 -0.061 0.000 1.070 45 M CA 1.736 56.964 55.300 -0.120 0.000 1.125 45 M CB -0.007 32.475 32.600 -0.197 0.000 1.339 45 M HN -0.086 nan 8.290 nan 0.000 0.409 46 E N 0.788 120.971 120.200 -0.027 0.000 2.110 46 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 46 E C 2.132 178.734 176.600 0.004 0.000 0.988 46 E CA 1.213 57.621 56.400 0.013 0.000 0.804 46 E CB -0.595 29.129 29.700 0.040 0.000 0.745 46 E HN 0.589 nan 8.360 nan 0.000 0.458 47 L N 0.781 122.018 121.223 0.023 0.000 2.012 47 L HA -0.239 4.099 4.340 -0.002 0.000 0.210 47 L C 2.594 179.475 176.870 0.017 0.000 1.073 47 L CA 1.485 56.349 54.840 0.041 0.000 0.748 47 L CB -0.475 41.612 42.059 0.047 0.000 0.891 47 L HN 0.081 nan 8.230 nan 0.000 0.431 48 K N 0.431 120.830 120.400 -0.001 0.000 2.057 48 K HA -0.139 4.179 4.320 -0.002 0.000 0.207 48 K C 1.975 178.573 176.600 -0.002 0.000 1.049 48 K CA 1.551 57.836 56.287 -0.003 0.000 0.931 48 K CB -0.366 32.124 32.500 -0.017 0.000 0.714 48 K HN 0.247 nan 8.250 nan 0.000 0.440 49 A N 0.881 123.689 122.820 -0.021 0.000 1.851 49 A HA -0.232 4.086 4.320 -0.002 0.000 0.216 49 A C 2.093 179.683 177.584 0.010 0.000 1.195 49 A CA 2.267 54.288 52.037 -0.026 0.000 0.622 49 A CB -1.269 17.697 19.000 -0.056 0.000 0.831 49 A HN 0.580 nan 8.150 nan 0.000 0.444 50 D N -1.250 119.136 120.400 -0.024 0.000 2.190 50 D HA -0.221 4.417 4.640 -0.002 0.000 0.200 50 D C 2.063 178.415 176.300 0.086 0.000 0.992 50 D CA 1.742 55.735 54.000 -0.011 0.000 0.854 50 D CB -0.113 40.617 40.800 -0.117 0.000 0.936 50 D HN 0.611 nan 8.370 nan 0.000 0.462 51 Q N -0.335 119.500 119.800 0.059 0.000 2.123 51 Q HA -0.039 4.300 4.340 -0.002 0.000 0.196 51 Q C 2.340 178.372 176.000 0.054 0.000 0.958 51 Q CA 0.443 56.279 55.803 0.055 0.000 0.841 51 Q CB -0.088 28.672 28.738 0.037 0.000 0.915 51 Q HN 0.371 nan 8.270 nan 0.000 0.455 52 L N 0.220 121.476 121.223 0.054 0.000 2.349 52 L HA -0.180 4.159 4.340 -0.002 0.000 0.220 52 L C 2.069 178.991 176.870 0.086 0.000 1.130 52 L CA 1.084 55.954 54.840 0.049 0.000 0.791 52 L CB -0.345 41.737 42.059 0.038 0.000 0.918 52 L HN 0.339 nan 8.230 nan 0.000 0.444 53 Y N 0.039 120.319 120.300 -0.032 0.000 2.503 53 Y HA -0.001 4.548 4.550 -0.002 0.000 0.277 53 Y C 2.277 178.160 175.900 -0.029 0.000 1.102 53 Y CA 0.660 58.739 58.100 -0.035 0.000 1.261 53 Y CB 0.260 38.695 38.460 -0.041 0.000 1.096 53 Y HN -0.084 nan 8.280 nan 0.000 0.546 54 K N 0.129 120.512 120.400 -0.028 0.000 2.432 54 K HA -0.064 4.255 4.320 -0.002 0.000 0.196 54 K C 1.477 178.017 176.600 -0.100 0.000 1.038 54 K CA 0.896 57.123 56.287 -0.099 0.000 0.986 54 K CB 0.089 32.586 32.500 -0.005 0.000 0.782 54 K HN 0.484 nan 8.250 nan 0.000 0.485 55 Q N -0.080 119.677 119.800 -0.072 0.000 2.408 55 Q HA 0.058 4.396 4.340 -0.002 0.000 0.205 55 Q C -0.171 175.778 176.000 -0.086 0.000 0.919 55 Q CA 0.152 55.918 55.803 -0.061 0.000 0.932 55 Q CB 0.686 29.407 28.738 -0.028 0.000 1.058 55 Q HN 0.017 nan 8.270 nan 0.000 0.517 56 K N -0.686 119.633 120.400 -0.136 0.000 3.470 56 K HA -0.164 4.154 4.320 -0.002 0.000 0.305 56 K C 0.690 177.242 176.600 -0.080 0.000 1.363 56 K CA 0.613 56.813 56.287 -0.146 0.000 0.927 56 K CB -1.777 30.649 32.500 -0.123 0.000 1.355 56 K HN 0.247 nan 8.250 nan 0.000 0.466 57 I N 0.040 120.583 120.570 -0.044 0.000 2.439 57 I HA -0.017 4.152 4.170 -0.002 0.000 0.251 57 I C 1.395 177.511 176.117 -0.001 0.000 1.139 57 I CA 0.800 62.087 61.300 -0.023 0.000 1.438 57 I CB -0.516 37.476 38.000 -0.014 0.000 1.085 57 I HN 0.085 nan 8.210 nan 0.000 0.427 58 I N 3.120 123.714 120.570 0.040 0.000 2.315 58 I HA 0.230 4.399 4.170 -0.002 0.000 0.291 58 I C 0.429 176.615 176.117 0.116 0.000 1.006 58 I CA -0.280 61.092 61.300 0.120 0.000 1.265 58 I CB 0.662 38.804 38.000 0.237 0.000 1.387 58 I HN 0.093 nan 8.210 nan 0.000 0.475 59 R N 3.958 124.499 120.500 0.068 0.000 2.797 59 R HA 0.798 5.137 4.340 -0.002 0.000 0.251 59 R C 0.608 176.927 176.300 0.032 0.000 1.107 59 R CA -0.492 55.612 56.100 0.008 0.000 1.084 59 R CB 0.722 30.998 30.300 -0.041 0.000 1.205 59 R HN 0.766 nan 8.270 nan 0.000 0.515 60 G N 0.586 109.337 108.800 -0.080 0.000 2.550 60 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.277 60 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.277 60 G C -0.552 174.184 174.900 -0.273 0.000 1.190 60 G CA 0.014 44.938 45.100 -0.293 0.000 0.971 60 G HN 0.395 nan 8.290 nan 0.000 0.559 61 F N -0.148 119.800 119.950 -0.004 0.000 2.380 61 F HA 0.611 5.137 4.527 -0.002 0.000 0.325 61 F C 1.085 176.712 175.800 -0.288 0.000 1.136 61 F CA -0.299 57.582 58.000 -0.197 0.000 1.171 61 F CB 1.557 40.430 39.000 -0.212 0.000 1.230 61 F HN 0.662 nan 8.300 nan 0.000 0.554 62 C N 2.305 121.346 119.300 -0.431 0.000 3.280 62 C HA 0.352 4.811 4.460 -0.002 0.000 0.334 62 C C -1.175 173.524 174.990 -0.485 0.000 0.977 62 C CA -0.522 58.212 59.018 -0.474 0.000 1.264 62 C CB -1.584 25.496 27.740 -1.100 0.000 1.688 62 C HN 0.827 nan 8.230 nan 0.000 0.592 63 H N 3.276 122.305 119.070 -0.069 0.000 2.562 63 H HA 0.592 5.147 4.556 -0.002 0.000 0.314 63 H C 0.048 175.268 175.328 -0.181 0.000 1.079 63 H CA 0.045 56.038 56.048 -0.093 0.000 1.349 63 H CB 0.881 30.659 29.762 0.028 0.000 1.432 63 H HN 0.523 nan 8.280 nan 0.000 0.479 64 L N 2.471 123.692 121.223 -0.004 0.000 2.375 64 L HA 0.271 4.609 4.340 -0.002 0.000 0.268 64 L C 0.544 177.415 176.870 0.001 0.000 1.058 64 L CA -0.711 54.113 54.840 -0.027 0.000 0.803 64 L CB 1.323 43.339 42.059 -0.073 0.000 1.212 64 L HN 0.867 nan 8.230 nan 0.000 0.451 65 C N -2.668 116.623 119.300 -0.015 0.000 3.386 65 C HA 0.185 4.644 4.460 -0.002 0.000 0.279 65 C C 0.434 175.392 174.990 -0.054 0.000 1.508 65 C CA -0.806 58.187 59.018 -0.042 0.000 1.801 65 C CB -1.126 26.570 27.740 -0.073 0.000 2.798 65 C HN 0.807 nan 8.230 nan 0.000 0.605 66 D N 1.235 121.645 120.400 0.018 0.000 2.450 66 D HA 0.377 5.016 4.640 -0.002 0.000 0.247 66 D C 1.180 177.359 176.300 -0.201 0.000 1.162 66 D CA 1.304 55.310 54.000 0.009 0.000 0.879 66 D CB 0.858 41.760 40.800 0.170 0.000 1.163 66 D HN 0.977 nan 8.370 nan 0.000 0.472 67 G N 3.019 111.551 108.800 -0.446 0.000 2.284 67 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.201 67 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.201 67 G C 0.634 175.277 174.900 -0.428 0.000 0.998 67 G CA -0.165 44.362 45.100 -0.955 0.000 0.651 67 G HN 0.541 nan 8.290 nan 0.000 0.489 68 Q N -0.242 119.399 119.800 -0.265 0.000 2.155 68 Q HA 0.298 4.636 4.340 -0.002 0.000 0.220 68 Q C 1.195 177.078 176.000 -0.195 0.000 0.819 68 Q CA -0.039 55.649 55.803 -0.192 0.000 1.032 68 Q CB 0.660 29.307 28.738 -0.151 0.000 1.151 68 Q HN 0.500 nan 8.270 nan 0.000 0.487 69 E N 1.110 121.197 120.200 -0.189 0.000 2.338 69 E HA -0.094 4.254 4.350 -0.002 0.000 0.197 69 E C 1.774 178.262 176.600 -0.187 0.000 1.007 69 E CA 0.934 57.223 56.400 -0.186 0.000 0.849 69 E CB 0.052 29.664 29.700 -0.147 0.000 0.774 69 E HN 0.383 nan 8.360 nan 0.000 0.506 70 A N -0.080 122.643 122.820 -0.162 0.000 2.015 70 A HA -0.155 4.164 4.320 -0.002 0.000 0.219 70 A C 2.172 179.655 177.584 -0.168 0.000 1.163 70 A CA 0.912 52.858 52.037 -0.151 0.000 0.646 70 A CB -0.661 18.269 19.000 -0.117 0.000 0.806 70 A HN 0.378 nan 8.150 nan 0.000 0.448 71 C N -0.786 118.410 119.300 -0.174 0.000 2.508 71 C HA -0.146 4.312 4.460 -0.002 0.000 0.280 71 C C 3.093 177.936 174.990 -0.244 0.000 1.262 71 C CA 0.919 59.843 59.018 -0.157 0.000 1.706 71 C CB -1.386 26.290 27.740 -0.107 0.000 2.078 71 C HN 0.860 nan 8.230 nan 0.000 0.480 72 C N 0.054 119.057 119.300 -0.495 0.000 2.457 72 C HA 0.045 4.504 4.460 -0.002 0.000 0.278 72 C C 2.502 177.261 174.990 -0.385 0.000 1.309 72 C CA 0.705 59.260 59.018 -0.772 0.000 1.735 72 C CB -1.672 25.223 27.740 -1.408 0.000 1.992 72 C HN 0.417 nan 8.230 nan 0.000 0.493 73 V N 2.281 122.013 119.914 -0.303 0.000 2.358 73 V HA 0.032 4.150 4.120 -0.002 0.000 0.246 73 V C 2.983 178.902 176.094 -0.292 0.000 1.047 73 V CA 2.341 64.493 62.300 -0.247 0.000 1.035 73 V CB -1.627 30.075 31.823 -0.202 0.000 0.658 73 V HN 0.674 nan 8.190 nan 0.000 0.452 74 G N -0.490 108.141 108.800 -0.281 0.000 2.448 74 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.218 74 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.218 74 G C 1.483 176.281 174.900 -0.171 0.000 1.135 74 G CA 0.480 45.412 45.100 -0.280 0.000 0.784 74 G HN 0.366 nan 8.290 nan 0.000 0.543 75 L N 0.426 121.585 121.223 -0.107 0.000 2.072 75 L HA 0.133 4.472 4.340 -0.002 0.000 0.205 75 L C 2.547 179.404 176.870 -0.022 0.000 1.079 75 L CA 1.565 56.393 54.840 -0.020 0.000 0.752 75 L CB -0.507 41.603 42.059 0.086 0.000 0.906 75 L HN 0.234 nan 8.230 nan 0.000 0.436 76 E N -0.539 119.629 120.200 -0.054 0.000 2.268 76 E HA -0.097 4.252 4.350 -0.002 0.000 0.195 76 E C 2.103 178.667 176.600 -0.061 0.000 0.995 76 E CA 0.941 57.312 56.400 -0.048 0.000 0.836 76 E CB -0.051 29.600 29.700 -0.082 0.000 0.763 76 E HN 0.397 nan 8.360 nan 0.000 0.491 77 A N -0.244 122.504 122.820 -0.120 0.000 2.015 77 A HA 0.010 4.329 4.320 -0.002 0.000 0.219 77 A C 2.206 179.774 177.584 -0.027 0.000 1.163 77 A CA 1.423 53.398 52.037 -0.103 0.000 0.646 77 A CB -0.642 18.171 19.000 -0.312 0.000 0.806 77 A HN 0.345 nan 8.150 nan 0.000 0.448 78 G N -0.804 107.981 108.800 -0.025 0.000 3.088 78 G HA2 0.421 4.380 3.960 -0.002 0.000 0.217 78 G HA3 0.421 4.380 3.960 -0.002 0.000 0.217 78 G C 0.457 175.371 174.900 0.023 0.000 1.159 78 G CA 0.597 45.703 45.100 0.010 0.000 0.760 78 G HN 0.710 nan 8.290 nan 0.000 0.550 79 I N -3.080 117.500 120.570 0.018 0.000 3.042 79 I HA 0.582 4.750 4.170 -0.002 0.000 0.310 79 I C -0.834 175.293 176.117 0.016 0.000 1.117 79 I CA -1.500 59.814 61.300 0.024 0.000 1.003 79 I CB 1.664 39.683 38.000 0.031 0.000 1.228 79 I HN -0.189 nan 8.210 nan 0.000 0.443 80 N N 2.839 121.547 118.700 0.014 0.000 2.347 80 N HA 0.326 5.064 4.740 -0.002 0.000 0.253 80 N C -1.953 173.549 175.510 -0.012 0.000 1.274 80 N CA -1.150 51.902 53.050 0.004 0.000 0.941 80 N CB 0.235 38.725 38.487 0.006 0.000 1.200 80 N HN 0.554 nan 8.380 nan 0.000 0.514 81 P HA -0.037 nan 4.420 nan 0.000 0.245 81 P C 0.435 177.694 177.300 -0.067 0.000 1.212 81 P CA 0.965 64.041 63.100 -0.040 0.000 0.774 81 P CB -0.009 31.670 31.700 -0.036 0.000 0.999 82 T N -5.204 109.314 114.554 -0.060 0.000 3.060 82 T HA 0.095 4.444 4.350 -0.002 0.000 0.249 82 T C 0.536 175.139 174.700 -0.163 0.000 1.079 82 T CA -0.226 61.822 62.100 -0.088 0.000 1.013 82 T CB -0.308 68.549 68.868 -0.020 0.000 0.975 82 T HN -0.076 nan 8.240 nan 0.000 0.518 83 D N 1.656 121.995 120.400 -0.102 0.000 2.354 83 D HA 0.249 4.888 4.640 -0.002 0.000 0.247 83 D C 0.073 176.283 176.300 -0.150 0.000 1.138 83 D CA -0.161 53.817 54.000 -0.038 0.000 0.958 83 D CB 0.562 41.391 40.800 0.049 0.000 1.144 83 D HN 0.412 nan 8.370 nan 0.000 0.458 84 H N -0.010 119.137 119.070 0.129 0.000 2.499 84 H HA 0.569 5.124 4.556 -0.002 0.000 0.340 84 H C -0.550 174.891 175.328 0.189 0.000 1.148 84 H CA -0.715 55.468 56.048 0.224 0.000 1.215 84 H CB 2.437 32.347 29.762 0.247 0.000 1.529 84 H HN 0.165 nan 8.280 nan 0.000 0.510 85 L N 3.364 124.809 121.223 0.370 0.000 2.431 85 L HA 0.584 4.923 4.340 -0.002 0.000 0.266 85 L C -1.599 175.444 176.870 0.287 0.000 0.978 85 L CA -0.694 54.299 54.840 0.255 0.000 0.822 85 L CB 2.280 44.465 42.059 0.211 0.000 1.310 85 L HN 0.625 nan 8.230 nan 0.000 0.409 86 I N 3.288 123.915 120.570 0.094 0.000 2.656 86 I HA 0.568 4.736 4.170 -0.002 0.000 0.292 86 I C -0.979 175.058 176.117 -0.134 0.000 1.144 86 I CA 0.119 61.407 61.300 -0.019 0.000 1.038 86 I CB 2.370 40.376 38.000 0.008 0.000 1.244 86 I HN 0.748 nan 8.210 nan 0.000 0.420 87 T N 4.188 118.619 114.554 -0.204 0.000 2.831 87 T HA 0.820 5.169 4.350 -0.002 0.000 0.287 87 T C 0.046 174.610 174.700 -0.226 0.000 1.070 87 T CA 0.224 62.173 62.100 -0.252 0.000 1.010 87 T CB 1.606 70.228 68.868 -0.410 0.000 1.264 87 T HN 0.717 nan 8.240 nan 0.000 0.532 88 A N 0.347 122.991 122.820 -0.293 0.000 3.037 88 A HA 0.460 4.778 4.320 -0.002 0.000 0.192 88 A C 0.784 178.115 177.584 -0.422 0.000 2.048 88 A CA 0.502 52.314 52.037 -0.376 0.000 0.928 88 A CB -0.807 17.858 19.000 -0.559 0.000 1.895 88 A HN 1.039 nan 8.150 nan 0.000 0.777 89 Y N -1.908 118.266 120.300 -0.211 0.000 2.466 89 Y HA 0.433 4.982 4.550 -0.002 0.000 0.272 89 Y C 1.264 177.062 175.900 -0.170 0.000 1.169 89 Y CA 0.164 58.137 58.100 -0.212 0.000 1.285 89 Y CB -0.301 37.989 38.460 -0.282 0.000 1.078 89 Y HN 0.343 nan 8.280 nan 0.000 0.523 90 R N 1.510 121.824 120.500 -0.310 0.000 4.518 90 R HA 0.518 4.857 4.340 -0.002 0.000 0.243 90 R C 0.372 176.618 176.300 -0.089 0.000 1.720 90 R CA 0.200 56.211 56.100 -0.148 0.000 1.526 90 R CB -0.416 29.771 30.300 -0.188 0.000 1.425 90 R HN 0.397 nan 8.270 nan 0.000 0.787 91 A N -0.204 122.578 122.820 -0.063 0.000 2.465 91 A HA 0.124 4.443 4.320 -0.002 0.000 0.255 91 A C 0.648 178.357 177.584 0.209 0.000 1.274 91 A CA -0.237 51.902 52.037 0.170 0.000 0.920 91 A CB -0.220 18.962 19.000 0.303 0.000 1.033 91 A HN 0.710 nan 8.150 nan 0.000 0.516 92 H N -0.635 118.500 119.070 0.108 0.000 2.387 92 H HA -0.105 4.450 4.556 -0.002 0.000 0.299 92 H C 2.313 177.649 175.328 0.014 0.000 1.090 92 H CA 0.819 56.896 56.048 0.048 0.000 1.332 92 H CB 0.196 29.964 29.762 0.010 0.000 1.386 92 H HN 0.504 nan 8.280 nan 0.000 0.516 93 G N 0.560 109.394 108.800 0.057 0.000 2.414 93 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.215 93 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.215 93 G C 1.180 175.995 174.900 -0.141 0.000 1.188 93 G CA 0.595 45.641 45.100 -0.090 0.000 0.783 93 G HN 0.261 nan 8.290 nan 0.000 0.537 94 F N 1.456 121.334 119.950 -0.121 0.000 2.216 94 F HA -0.018 4.508 4.527 -0.002 0.000 0.300 94 F C 3.073 178.516 175.800 -0.595 0.000 1.085 94 F CA 1.507 59.324 58.000 -0.305 0.000 1.326 94 F CB -0.691 38.141 39.000 -0.280 0.000 1.027 94 F HN 0.020 nan 8.300 nan 0.000 0.497 95 T N -0.034 114.314 114.554 -0.343 0.000 2.803 95 T HA -0.226 4.122 4.350 -0.002 0.000 0.269 95 T C 1.689 176.323 174.700 -0.109 0.000 1.052 95 T CA 1.304 63.189 62.100 -0.359 0.000 1.136 95 T CB -0.509 68.356 68.868 -0.006 0.000 0.864 95 T HN 0.229 nan 8.240 nan 0.000 0.467 96 F N 2.126 121.971 119.950 -0.174 0.000 2.219 96 F HA 0.001 4.526 4.527 -0.002 0.000 0.294 96 F C 2.639 178.359 175.800 -0.133 0.000 1.086 96 F CA 1.487 59.413 58.000 -0.124 0.000 1.330 96 F CB -0.858 38.083 39.000 -0.100 0.000 1.047 96 F HN 0.180 nan 8.300 nan 0.000 0.495 97 T N -1.710 112.689 114.554 -0.258 0.000 2.995 97 T HA -0.073 4.276 4.350 -0.002 0.000 0.269 97 T C 1.869 176.398 174.700 -0.285 0.000 1.091 97 T CA 0.686 62.575 62.100 -0.351 0.000 1.128 97 T CB -0.380 68.348 68.868 -0.233 0.000 0.891 97 T HN 0.162 nan 8.240 nan 0.000 0.492 98 R N 0.582 120.930 120.500 -0.254 0.000 2.334 98 R HA 0.343 4.682 4.340 -0.002 0.000 0.220 98 R C 1.704 177.910 176.300 -0.157 0.000 0.917 98 R CA 0.679 56.665 56.100 -0.191 0.000 1.073 98 R CB 0.334 30.485 30.300 -0.249 0.000 1.056 98 R HN 0.680 nan 8.270 nan 0.000 0.506 99 G N 0.192 108.873 108.800 -0.199 0.000 3.033 99 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.196 99 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.196 99 G C -0.180 174.674 174.900 -0.077 0.000 1.078 99 G CA -0.726 44.292 45.100 -0.136 0.000 0.805 99 G HN 0.100 nan 8.290 nan 0.000 0.472 100 L N 2.785 123.998 121.223 -0.016 0.000 2.499 100 L HA 0.500 4.839 4.340 -0.002 0.000 0.281 100 L C 1.487 178.454 176.870 0.161 0.000 1.234 100 L CA 0.869 55.747 54.840 0.065 0.000 0.839 100 L CB 1.047 43.159 42.059 0.087 0.000 1.104 100 L HN 0.683 nan 8.230 nan 0.000 0.500 101 S N 0.994 116.776 115.700 0.137 0.000 2.616 101 S HA 0.321 4.789 4.470 -0.002 0.000 0.277 101 S C 1.135 175.798 174.600 0.104 0.000 1.234 101 S CA -0.842 57.461 58.200 0.172 0.000 1.028 101 S CB 1.282 64.522 63.200 0.067 0.000 0.988 101 S HN 0.321 nan 8.310 nan 0.000 0.522 102 V N 2.281 122.208 119.914 0.022 0.000 2.568 102 V HA -0.182 3.937 4.120 -0.002 0.000 0.253 102 V C 2.794 178.860 176.094 -0.046 0.000 1.072 102 V CA 2.153 64.385 62.300 -0.113 0.000 1.084 102 V CB -1.303 30.380 31.823 -0.234 0.000 0.676 102 V HN 0.889 nan 8.190 nan 0.000 0.469 103 R N 0.545 121.022 120.500 -0.038 0.000 2.082 103 R HA -0.199 4.140 4.340 -0.002 0.000 0.234 103 R C 2.417 178.765 176.300 0.080 0.000 1.136 103 R CA 2.250 58.328 56.100 -0.038 0.000 0.935 103 R CB -0.278 29.890 30.300 -0.220 0.000 0.842 103 R HN 0.738 nan 8.270 nan 0.000 0.430 104 E N -0.221 120.015 120.200 0.061 0.000 2.107 104 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 104 E C 2.085 178.739 176.600 0.090 0.000 0.982 104 E CA 1.214 57.679 56.400 0.109 0.000 0.809 104 E CB -0.155 29.598 29.700 0.089 0.000 0.756 104 E HN 0.383 nan 8.360 nan 0.000 0.459 105 I N 1.413 122.016 120.570 0.054 0.000 2.142 105 I HA -0.277 3.892 4.170 -0.002 0.000 0.240 105 I C 2.498 178.597 176.117 -0.030 0.000 1.078 105 I CA 1.207 62.513 61.300 0.010 0.000 1.343 105 I CB -0.369 37.621 38.000 -0.017 0.000 1.046 105 I HN 0.077 nan 8.210 nan 0.000 0.405 106 L N 0.697 121.910 121.223 -0.018 0.000 2.131 106 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 106 L C 2.697 179.581 176.870 0.024 0.000 1.092 106 L CA 1.126 55.954 54.840 -0.020 0.000 0.759 106 L CB -0.563 41.497 42.059 0.002 0.000 0.903 106 L HN 0.255 nan 8.230 nan 0.000 0.435 107 A N -0.694 122.179 122.820 0.090 0.000 2.119 107 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 107 A C 2.125 179.739 177.584 0.050 0.000 1.152 107 A CA 1.299 53.387 52.037 0.085 0.000 0.708 107 A CB -0.191 18.927 19.000 0.196 0.000 0.805 107 A HN 0.362 nan 8.150 nan 0.000 0.460 108 E N -0.027 120.203 120.200 0.050 0.000 2.190 108 E HA 0.066 4.415 4.350 -0.002 0.000 0.191 108 E C 1.734 178.352 176.600 0.030 0.000 0.978 108 E CA 0.455 56.886 56.400 0.053 0.000 0.839 108 E CB -0.327 29.419 29.700 0.077 0.000 0.787 108 E HN 0.542 nan 8.360 nan 0.000 0.473 109 L N 0.578 121.796 121.223 -0.010 0.000 2.046 109 L HA -0.129 4.209 4.340 -0.002 0.000 0.208 109 L C 2.099 178.971 176.870 0.003 0.000 1.077 109 L CA 1.820 56.643 54.840 -0.029 0.000 0.747 109 L CB -0.689 41.306 42.059 -0.107 0.000 0.896 109 L HN 0.305 nan 8.230 nan 0.000 0.432 110 T N -2.572 111.981 114.554 -0.002 0.000 3.252 110 T HA 0.193 4.542 4.350 -0.002 0.000 0.250 110 T C 1.159 175.854 174.700 -0.008 0.000 1.123 110 T CA 0.194 62.291 62.100 -0.004 0.000 1.006 110 T CB -0.445 68.412 68.868 -0.019 0.000 0.992 110 T HN 0.444 nan 8.240 nan 0.000 0.547 111 G N 2.613 111.417 108.800 0.006 0.000 2.334 111 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.279 111 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.279 111 G C -0.187 174.706 174.900 -0.013 0.000 0.918 111 G CA -0.330 44.774 45.100 0.006 0.000 1.314 111 G HN 0.558 nan 8.290 nan 0.000 0.463 112 R N -0.039 120.451 120.500 -0.016 0.000 2.888 112 R HA 0.425 4.764 4.340 -0.002 0.000 0.266 112 R C 1.545 177.834 176.300 -0.019 0.000 1.020 112 R CA -0.627 55.446 56.100 -0.045 0.000 0.963 112 R CB 0.797 31.036 30.300 -0.103 0.000 1.197 112 R HN 0.492 nan 8.270 nan 0.000 0.481 113 K N -0.269 120.113 120.400 -0.030 0.000 2.148 113 K HA -0.036 4.283 4.320 -0.002 0.000 0.204 113 K C 1.461 178.090 176.600 0.049 0.000 1.050 113 K CA 1.723 58.015 56.287 0.008 0.000 0.942 113 K CB -0.225 32.276 32.500 0.001 0.000 0.724 113 K HN 0.652 nan 8.250 nan 0.000 0.446 114 G N 1.626 110.452 108.800 0.043 0.000 2.708 114 G HA2 -0.000 3.958 3.960 -0.002 0.000 0.210 114 G HA3 -0.000 3.958 3.960 -0.002 0.000 0.210 114 G C 0.631 175.653 174.900 0.205 0.000 1.141 114 G CA 0.184 45.391 45.100 0.179 0.000 0.788 114 G HN 0.452 nan 8.290 nan 0.000 0.531 115 G N -0.798 108.077 108.800 0.125 0.000 2.594 115 G HA2 0.207 4.165 3.960 -0.002 0.000 0.243 115 G HA3 0.207 4.165 3.960 -0.002 0.000 0.243 115 G C 1.433 176.403 174.900 0.117 0.000 1.229 115 G CA 0.180 45.351 45.100 0.119 0.000 0.843 115 G HN 0.571 nan 8.290 nan 0.000 0.578 116 C N -0.467 118.903 119.300 0.116 0.000 2.422 116 C HA 0.336 4.794 4.460 -0.002 0.000 0.286 116 C C 2.145 177.207 174.990 0.121 0.000 1.412 116 C CA 0.616 59.705 59.018 0.117 0.000 1.786 116 C CB -1.049 26.767 27.740 0.126 0.000 1.835 116 C HN 0.808 nan 8.230 nan 0.000 0.533 117 A N -0.576 122.318 122.820 0.124 0.000 2.631 117 A HA 0.499 4.818 4.320 -0.002 0.000 0.294 117 A C 0.961 178.602 177.584 0.095 0.000 1.156 117 A CA -0.153 51.956 52.037 0.120 0.000 0.963 117 A CB -0.475 18.627 19.000 0.170 0.000 1.202 117 A HN 0.569 nan 8.150 nan 0.000 0.523 118 K N -1.623 118.830 120.400 0.089 0.000 3.193 118 K HA -0.247 4.071 4.320 -0.002 0.000 0.294 118 K C 0.922 177.557 176.600 0.059 0.000 1.185 118 K CA 1.031 57.366 56.287 0.079 0.000 0.866 118 K CB -1.659 30.900 32.500 0.099 0.000 1.227 118 K HN 1.790 nan 8.250 nan 0.000 0.467 119 G N -0.438 108.400 108.800 0.064 0.000 2.132 119 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.234 119 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.234 119 G C 0.641 175.569 174.900 0.047 0.000 0.989 119 G CA 0.564 45.693 45.100 0.048 0.000 0.676 119 G HN 0.253 nan 8.290 nan 0.000 0.522 120 K N -0.135 120.304 120.400 0.065 0.000 2.211 120 K HA 0.118 4.437 4.320 -0.002 0.000 0.201 120 K C 2.598 179.244 176.600 0.077 0.000 1.052 120 K CA 1.043 57.362 56.287 0.054 0.000 0.973 120 K CB -0.130 32.407 32.500 0.061 0.000 0.766 120 K HN 0.356 nan 8.250 nan 0.000 0.466 121 G N 0.874 109.752 108.800 0.130 0.000 2.408 121 G HA2 0.173 4.131 3.960 -0.002 0.000 0.213 121 G HA3 0.173 4.131 3.960 -0.002 0.000 0.213 121 G C 0.702 175.767 174.900 0.275 0.000 1.177 121 G CA 0.710 45.939 45.100 0.216 0.000 0.802 121 G HN 0.492 nan 8.290 nan 0.000 0.533 122 G N -0.679 108.235 108.800 0.190 0.000 2.681 122 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.220 122 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.220 122 G C 1.110 176.121 174.900 0.186 0.000 1.353 122 G CA 0.622 45.825 45.100 0.171 0.000 0.872 122 G HN 1.107 nan 8.290 nan 0.000 0.557 123 S N -0.777 115.030 115.700 0.179 0.000 2.383 123 S HA -0.090 4.378 4.470 -0.002 0.000 0.229 123 S C 2.495 177.238 174.600 0.239 0.000 1.030 123 S CA 2.471 60.813 58.200 0.236 0.000 1.002 123 S CB -0.342 63.016 63.200 0.263 0.000 0.829 123 S HN 0.551 nan 8.310 nan 0.000 0.467 124 M N 0.391 120.054 119.600 0.106 0.000 2.506 124 M HA 0.105 4.583 4.480 -0.002 0.000 0.260 124 M C -0.180 175.855 176.300 -0.441 0.000 1.104 124 M CA 0.624 55.816 55.300 -0.180 0.000 1.112 124 M CB 0.041 32.419 32.600 -0.370 0.000 1.401 124 M HN 0.274 nan 8.290 nan 0.000 0.473 125 H N 0.508 119.641 119.070 0.106 0.000 2.866 125 H HA 0.526 5.080 4.556 -0.002 0.000 0.287 125 H C -0.985 174.328 175.328 -0.026 0.000 1.106 125 H CA -0.111 55.936 56.048 -0.003 0.000 1.396 125 H CB 0.463 30.313 29.762 0.145 0.000 1.469 125 H HN 0.195 nan 8.280 nan 0.000 0.500 126 M N 2.671 122.189 119.600 -0.136 0.000 2.464 126 M HA 0.387 4.866 4.480 -0.002 0.000 0.308 126 M C -1.404 174.745 176.300 -0.252 0.000 1.127 126 M CA -0.757 54.547 55.300 0.007 0.000 0.913 126 M CB 2.449 35.160 32.600 0.184 0.000 1.689 126 M HN 0.308 nan 8.290 nan 0.000 0.445 127 Y N 0.527 120.934 120.300 0.179 0.000 2.485 127 Y HA 0.899 5.448 4.550 -0.002 0.000 0.345 127 Y C -0.081 175.933 175.900 0.189 0.000 0.998 127 Y CA -0.920 57.258 58.100 0.130 0.000 1.059 127 Y CB 1.989 40.446 38.460 -0.005 0.000 1.234 127 Y HN 0.757 nan 8.280 nan 0.000 0.461 128 A N 1.019 124.055 122.820 0.360 0.000 2.564 128 A HA 0.685 5.004 4.320 -0.002 0.000 0.288 128 A C -1.187 176.456 177.584 0.099 0.000 1.164 128 A CA -1.265 50.899 52.037 0.211 0.000 0.712 128 A CB 1.096 20.208 19.000 0.186 0.000 1.303 128 A HN 0.539 nan 8.150 nan 0.000 0.418 129 K N 1.668 122.092 120.400 0.040 0.000 2.323 129 K HA -0.034 4.285 4.320 -0.002 0.000 0.262 129 K C 0.147 176.724 176.600 -0.038 0.000 1.238 129 K CA 1.488 57.770 56.287 -0.010 0.000 1.249 129 K CB -1.090 31.404 32.500 -0.010 0.000 0.805 129 K HN 0.637 nan 8.250 nan 0.000 0.489 130 N N 1.349 119.976 118.700 -0.122 0.000 2.828 130 N HA -0.278 4.461 4.740 -0.002 0.000 0.248 130 N C -0.949 174.491 175.510 -0.116 0.000 1.044 130 N CA 1.095 54.054 53.050 -0.152 0.000 0.851 130 N CB -1.566 36.824 38.487 -0.161 0.000 1.136 130 N HN 0.442 nan 8.380 nan 0.000 0.572 131 F N 0.728 120.462 119.950 -0.359 0.000 2.402 131 F HA 0.413 4.938 4.527 -0.002 0.000 0.355 131 F C 0.050 175.653 175.800 -0.328 0.000 1.123 131 F CA -1.093 56.784 58.000 -0.205 0.000 1.021 131 F CB 0.441 39.396 39.000 -0.076 0.000 1.160 131 F HN -0.010 nan 8.300 nan 0.000 0.451 132 Y N 4.977 125.045 120.300 -0.387 0.000 2.583 132 Y HA 0.420 4.969 4.550 -0.002 0.000 0.294 132 Y C 1.314 176.898 175.900 -0.527 0.000 1.170 132 Y CA 0.139 58.112 58.100 -0.211 0.000 1.265 132 Y CB -0.259 38.163 38.460 -0.065 0.000 1.119 132 Y HN 0.912 nan 8.280 nan 0.000 0.522 133 G N 0.141 108.119 108.800 -1.370 0.000 2.645 133 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.239 133 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.239 133 G C 0.170 174.616 174.900 -0.757 0.000 1.331 133 G CA -0.581 43.683 45.100 -1.392 0.000 0.890 133 G HN 0.690 nan 8.290 nan 0.000 0.572 134 G N -0.374 108.172 108.800 -0.423 0.000 2.432 134 G HA2 0.668 4.627 3.960 -0.002 0.000 0.331 134 G HA3 0.668 4.627 3.960 -0.002 0.000 0.331 134 G C -0.613 174.185 174.900 -0.170 0.000 1.170 134 G CA -0.376 44.594 45.100 -0.216 0.000 0.943 134 G HN 0.860 nan 8.290 nan 0.000 0.483 135 N N 0.025 118.674 118.700 -0.085 0.000 2.260 135 N HA 0.279 5.017 4.740 -0.002 0.000 0.293 135 N C 0.732 176.277 175.510 0.059 0.000 1.058 135 N CA -0.469 52.604 53.050 0.038 0.000 0.824 135 N CB 2.464 40.977 38.487 0.043 0.000 1.551 135 N HN 0.573 nan 8.380 nan 0.000 0.475 136 G N 0.843 109.715 108.800 0.121 0.000 2.650 136 G HA2 0.005 3.963 3.960 -0.002 0.000 0.214 136 G HA3 0.005 3.963 3.960 -0.002 0.000 0.214 136 G C 0.560 175.496 174.900 0.059 0.000 1.136 136 G CA 0.482 45.627 45.100 0.075 0.000 0.789 136 G HN 0.470 nan 8.290 nan 0.000 0.536 137 I N 1.968 122.586 120.570 0.080 0.000 2.304 137 I HA 0.196 4.364 4.170 -0.002 0.000 0.291 137 I C 0.187 176.326 176.117 0.037 0.000 1.018 137 I CA -1.085 60.243 61.300 0.047 0.000 1.260 137 I CB 1.254 39.282 38.000 0.047 0.000 1.390 137 I HN -0.299 nan 8.210 nan 0.000 0.475 138 V N 7.095 127.028 119.914 0.032 0.000 2.475 138 V HA 0.166 4.284 4.120 -0.002 0.000 0.292 138 V C 1.436 177.511 176.094 -0.031 0.000 1.003 138 V CA 1.565 63.879 62.300 0.023 0.000 1.120 138 V CB 0.186 32.026 31.823 0.029 0.000 0.937 138 V HN 1.151 nan 8.190 nan 0.000 0.476 139 G N 4.672 113.434 108.800 -0.063 0.000 2.234 139 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.260 139 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.260 139 G C 1.119 175.957 174.900 -0.103 0.000 0.987 139 G CA 0.602 45.629 45.100 -0.123 0.000 0.625 139 G HN 1.365 nan 8.290 nan 0.000 0.532 140 A N 0.498 123.285 122.820 -0.054 0.000 1.986 140 A HA -0.110 4.209 4.320 -0.002 0.000 0.220 140 A C 2.301 179.865 177.584 -0.034 0.000 1.171 140 A CA 2.582 54.599 52.037 -0.034 0.000 0.640 140 A CB -0.331 18.669 19.000 0.000 0.000 0.811 140 A HN 1.109 nan 8.150 nan 0.000 0.451 141 Q N -0.034 119.744 119.800 -0.038 0.000 2.378 141 Q HA -0.016 4.323 4.340 -0.002 0.000 0.205 141 Q C 1.751 177.739 176.000 -0.021 0.000 0.954 141 Q CA 1.623 57.408 55.803 -0.030 0.000 0.901 141 Q CB -1.105 27.607 28.738 -0.044 0.000 0.981 141 Q HN 0.387 nan 8.270 nan 0.000 0.483 142 V N 2.220 122.110 119.914 -0.039 0.000 2.295 142 V HA -0.146 3.973 4.120 -0.002 0.000 0.246 142 V C -0.540 175.567 176.094 0.022 0.000 1.049 142 V CA 1.941 64.239 62.300 -0.003 0.000 1.024 142 V CB -1.695 30.013 31.823 -0.191 0.000 0.648 142 V HN 0.296 nan 8.190 nan 0.000 0.447 143 P HA -0.047 nan 4.420 nan 0.000 0.223 143 P C 1.892 179.193 177.300 0.002 0.000 1.151 143 P CA 1.089 64.183 63.100 -0.010 0.000 0.787 143 P CB -0.004 31.674 31.700 -0.036 0.000 0.788 144 L N -0.864 120.348 121.223 -0.019 0.000 2.017 144 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 144 L C 2.639 179.456 176.870 -0.089 0.000 1.073 144 L CA 1.970 56.782 54.840 -0.048 0.000 0.745 144 L CB -1.636 40.399 42.059 -0.041 0.000 0.894 144 L HN 0.079 nan 8.230 nan 0.000 0.432 145 G N -0.370 108.395 108.800 -0.057 0.000 2.440 145 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.218 145 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.218 145 G C 1.701 176.562 174.900 -0.064 0.000 1.154 145 G CA 0.825 45.879 45.100 -0.077 0.000 0.767 145 G HN 0.486 nan 8.290 nan 0.000 0.552 146 A N 0.440 123.280 122.820 0.034 0.000 2.070 146 A HA 0.224 4.543 4.320 -0.002 0.000 0.220 146 A C 2.534 180.140 177.584 0.037 0.000 1.159 146 A CA 1.973 54.051 52.037 0.069 0.000 0.656 146 A CB -0.550 18.556 19.000 0.177 0.000 0.800 146 A HN 0.510 nan 8.150 nan 0.000 0.453 147 G N -0.433 108.358 108.800 -0.016 0.000 2.459 147 G HA2 0.036 3.995 3.960 -0.002 0.000 0.213 147 G HA3 0.036 3.995 3.960 -0.002 0.000 0.213 147 G C 1.425 176.250 174.900 -0.124 0.000 1.155 147 G CA 0.694 45.776 45.100 -0.031 0.000 0.811 147 G HN 0.414 nan 8.290 nan 0.000 0.534 148 I N 1.666 122.105 120.570 -0.219 0.000 2.286 148 I HA -0.167 4.001 4.170 -0.002 0.000 0.248 148 I C 3.217 179.169 176.117 -0.275 0.000 1.115 148 I CA 1.031 62.116 61.300 -0.358 0.000 1.392 148 I CB -0.022 37.649 38.000 -0.548 0.000 1.065 148 I HN 0.222 nan 8.210 nan 0.000 0.418 149 A N 0.552 123.270 122.820 -0.169 0.000 1.877 149 A HA -0.229 4.090 4.320 -0.002 0.000 0.216 149 A C 2.269 179.833 177.584 -0.033 0.000 1.186 149 A CA 1.727 53.706 52.037 -0.096 0.000 0.620 149 A CB -0.900 18.055 19.000 -0.076 0.000 0.822 149 A HN 0.415 nan 8.150 nan 0.000 0.443 150 L N -0.266 120.961 121.223 0.007 0.000 2.079 150 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 150 L C 2.567 179.439 176.870 0.005 0.000 1.081 150 L CA 2.230 57.099 54.840 0.048 0.000 0.752 150 L CB -0.585 41.514 42.059 0.067 0.000 0.896 150 L HN 0.334 nan 8.230 nan 0.000 0.433 151 A N -1.179 121.594 122.820 -0.077 0.000 1.898 151 A HA -0.209 4.110 4.320 -0.002 0.000 0.216 151 A C 2.391 179.976 177.584 0.001 0.000 1.181 151 A CA 1.615 53.600 52.037 -0.086 0.000 0.620 151 A CB -1.474 17.428 19.000 -0.163 0.000 0.819 151 A HN 0.645 nan 8.150 nan 0.000 0.442 152 C N -0.637 118.629 119.300 -0.056 0.000 2.359 152 C HA -0.183 4.276 4.460 -0.002 0.000 0.277 152 C C 2.700 177.721 174.990 0.052 0.000 1.192 152 C CA 1.693 60.708 59.018 -0.005 0.000 1.759 152 C CB -1.103 26.624 27.740 -0.021 0.000 2.038 152 C HN 0.745 nan 8.230 nan 0.000 0.448 153 K N -0.877 119.557 120.400 0.057 0.000 2.152 153 K HA -0.218 4.101 4.320 -0.002 0.000 0.206 153 K C 1.926 178.571 176.600 0.076 0.000 1.048 153 K CA 1.650 57.972 56.287 0.060 0.000 0.933 153 K CB -0.417 32.122 32.500 0.066 0.000 0.721 153 K HN 0.680 nan 8.250 nan 0.000 0.447 154 Y N 1.109 121.387 120.300 -0.037 0.000 2.373 154 Y HA -0.054 4.494 4.550 -0.002 0.000 0.293 154 Y C 0.990 176.872 175.900 -0.030 0.000 1.129 154 Y CA 1.365 59.438 58.100 -0.045 0.000 1.226 154 Y CB 0.255 38.681 38.460 -0.057 0.000 1.000 154 Y HN 0.212 nan 8.280 nan 0.000 0.549 155 N N -0.038 118.761 118.700 0.164 0.000 2.236 155 N HA 0.098 4.837 4.740 -0.002 0.000 0.196 155 N C 0.742 176.272 175.510 0.033 0.000 1.114 155 N CA 0.772 53.876 53.050 0.090 0.000 0.859 155 N CB 0.128 38.682 38.487 0.112 0.000 0.982 155 N HN 0.302 nan 8.380 nan 0.000 0.493 156 G N 2.397 111.209 108.800 0.020 0.000 2.144 156 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.251 156 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.251 156 G C 0.521 175.437 174.900 0.026 0.000 0.780 156 G CA 0.337 45.445 45.100 0.013 0.000 1.183 156 G HN 0.200 nan 8.290 nan 0.000 0.345 157 K N 0.872 121.299 120.400 0.045 0.000 2.506 157 K HA 0.146 4.465 4.320 -0.002 0.000 0.204 157 K C 0.747 177.375 176.600 0.046 0.000 1.045 157 K CA -0.023 56.293 56.287 0.047 0.000 1.074 157 K CB 0.668 33.207 32.500 0.065 0.000 0.842 157 K HN 0.456 nan 8.250 nan 0.000 0.514 158 D N 1.922 122.345 120.400 0.039 0.000 2.882 158 D HA -0.176 4.462 4.640 -0.002 0.000 0.229 158 D C -0.567 175.764 176.300 0.052 0.000 1.167 158 D CA 1.163 55.184 54.000 0.035 0.000 0.759 158 D CB -0.849 39.964 40.800 0.022 0.000 1.088 158 D HN 0.411 nan 8.370 nan 0.000 0.425 159 E N -0.510 119.739 120.200 0.081 0.000 2.313 159 E HA 0.437 4.785 4.350 -0.002 0.000 0.272 159 E C 0.691 177.365 176.600 0.123 0.000 1.038 159 E CA -0.715 55.758 56.400 0.122 0.000 0.863 159 E CB 1.519 31.344 29.700 0.209 0.000 1.060 159 E HN 0.167 nan 8.360 nan 0.000 0.402 160 V N -0.970 119.019 119.914 0.126 0.000 3.234 160 V HA 0.598 4.717 4.120 -0.002 0.000 0.317 160 V C -0.603 175.568 176.094 0.128 0.000 1.147 160 V CA -0.992 61.364 62.300 0.094 0.000 1.037 160 V CB 1.814 33.669 31.823 0.053 0.000 1.148 160 V HN 0.813 nan 8.190 nan 0.000 0.455 161 C N 2.104 121.429 119.300 0.042 0.000 2.364 161 C HA 0.762 5.220 4.460 -0.002 0.000 0.324 161 C C -0.616 174.359 174.990 -0.025 0.000 1.234 161 C CA -0.411 58.624 59.018 0.027 0.000 1.417 161 C CB -0.244 27.459 27.740 -0.060 0.000 2.101 161 C HN 0.825 nan 8.230 nan 0.000 0.466 162 L N 5.623 126.860 121.223 0.023 0.000 2.260 162 L HA 0.445 4.784 4.340 -0.002 0.000 0.289 162 L C 0.563 177.421 176.870 -0.021 0.000 1.057 162 L CA 0.765 55.601 54.840 -0.005 0.000 0.811 162 L CB 1.445 43.521 42.059 0.028 0.000 1.184 162 L HN 0.672 nan 8.230 nan 0.000 0.429 163 T N 4.800 119.333 114.554 -0.035 0.000 2.809 163 T HA 0.633 4.982 4.350 -0.002 0.000 0.296 163 T C -0.249 174.494 174.700 0.072 0.000 1.015 163 T CA -0.443 61.668 62.100 0.018 0.000 0.954 163 T CB 0.696 69.600 68.868 0.060 0.000 0.950 163 T HN 0.074 nan 8.240 nan 0.000 0.450 164 L N 4.040 125.247 121.223 -0.026 0.000 2.344 164 L HA 0.754 5.092 4.340 -0.002 0.000 0.272 164 L C -0.577 176.289 176.870 -0.007 0.000 1.035 164 L CA -0.802 53.974 54.840 -0.108 0.000 0.807 164 L CB 0.817 42.723 42.059 -0.255 0.000 1.237 164 L HN 0.711 nan 8.230 nan 0.000 0.442 165 Y N -1.023 119.193 120.300 -0.139 0.000 2.592 165 Y HA 0.802 5.351 4.550 -0.002 0.000 0.334 165 Y C -0.088 175.692 175.900 -0.200 0.000 1.136 165 Y CA -1.425 56.565 58.100 -0.183 0.000 1.042 165 Y CB 0.708 39.075 38.460 -0.157 0.000 1.325 165 Y HN 0.623 nan 8.280 nan 0.000 0.457 166 G N 0.435 109.170 108.800 -0.108 0.000 2.547 166 G HA2 0.241 4.199 3.960 -0.002 0.000 0.291 166 G HA3 0.241 4.199 3.960 -0.002 0.000 0.291 166 G C 0.260 175.087 174.900 -0.121 0.000 1.211 166 G CA -0.211 44.778 45.100 -0.184 0.000 0.950 166 G HN 0.925 nan 8.290 nan 0.000 0.504 167 D N -0.616 119.628 120.400 -0.260 0.000 2.263 167 D HA -0.098 4.541 4.640 -0.002 0.000 0.208 167 D C 2.019 178.268 176.300 -0.085 0.000 0.971 167 D CA 1.021 54.809 54.000 -0.353 0.000 0.867 167 D CB -0.328 40.196 40.800 -0.460 0.000 0.929 167 D HN 0.465 nan 8.370 nan 0.000 0.492 168 G N 1.150 109.923 108.800 -0.045 0.000 2.422 168 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.218 168 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.218 168 G C 1.624 176.533 174.900 0.016 0.000 1.146 168 G CA 0.801 45.904 45.100 0.005 0.000 0.769 168 G HN 0.475 nan 8.290 nan 0.000 0.547 169 A N 0.273 123.100 122.820 0.011 0.000 2.337 169 A HA 0.674 4.992 4.320 -0.002 0.000 0.227 169 A C 2.107 179.643 177.584 -0.079 0.000 1.259 169 A CA 1.004 53.026 52.037 -0.025 0.000 0.870 169 A CB -0.096 18.878 19.000 -0.042 0.000 0.927 169 A HN 0.555 nan 8.150 nan 0.000 0.497 170 A N -0.145 122.687 122.820 0.019 0.000 2.238 170 A HA 0.105 4.424 4.320 -0.002 0.000 0.208 170 A C 0.921 178.568 177.584 0.105 0.000 1.177 170 A CA 0.343 52.401 52.037 0.036 0.000 0.804 170 A CB -0.182 18.969 19.000 0.251 0.000 0.823 170 A HN 0.391 nan 8.150 nan 0.000 0.482 171 N N 0.277 119.038 118.700 0.101 0.000 2.282 171 N HA 0.069 4.807 4.740 -0.002 0.000 0.240 171 N C -0.471 175.104 175.510 0.109 0.000 1.182 171 N CA -0.001 53.152 53.050 0.172 0.000 0.874 171 N CB 0.431 38.986 38.487 0.113 0.000 1.126 171 N HN 0.354 nan 8.380 nan 0.000 0.516 172 Q N -0.019 119.791 119.800 0.015 0.000 2.304 172 Q HA 0.215 4.554 4.340 -0.002 0.000 0.260 172 Q C 1.345 177.370 176.000 0.042 0.000 0.965 172 Q CA -0.065 55.722 55.803 -0.026 0.000 0.898 172 Q CB 1.316 29.979 28.738 -0.125 0.000 1.196 172 Q HN 0.293 nan 8.270 nan 0.000 0.402 173 G N 3.001 111.820 108.800 0.031 0.000 2.440 173 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.218 173 G HA3 -0.329 3.629 3.960 -0.002 0.000 0.218 173 G C 1.123 176.034 174.900 0.018 0.000 1.154 173 G CA 1.002 46.130 45.100 0.047 0.000 0.767 173 G HN 0.735 nan 8.290 nan 0.000 0.552 174 Q N 0.011 119.773 119.800 -0.063 0.000 2.181 174 Q HA -0.056 4.283 4.340 -0.002 0.000 0.205 174 Q C 2.452 178.296 176.000 -0.261 0.000 0.980 174 Q CA 1.156 56.886 55.803 -0.123 0.000 0.862 174 Q CB -0.472 28.195 28.738 -0.118 0.000 0.905 174 Q HN 0.515 nan 8.270 nan 0.000 0.429 175 I N 0.338 120.672 120.570 -0.393 0.000 2.127 175 I HA -0.264 3.904 4.170 -0.002 0.000 0.241 175 I C 1.995 177.428 176.117 -1.140 0.000 1.075 175 I CA 1.473 62.261 61.300 -0.853 0.000 1.334 175 I CB -0.306 37.066 38.000 -1.047 0.000 1.040 175 I HN 0.113 nan 8.210 nan 0.000 0.405 176 F N 1.110 120.668 119.950 -0.654 0.000 2.171 176 F HA -0.200 4.326 4.527 -0.002 0.000 0.300 176 F C 2.515 178.154 175.800 -0.268 0.000 1.090 176 F CA 1.312 59.050 58.000 -0.437 0.000 1.293 176 F CB -0.717 38.185 39.000 -0.164 0.000 1.013 176 F HN 0.080 nan 8.300 nan 0.000 0.486 177 E N 0.213 120.379 120.200 -0.056 0.000 2.097 177 E HA -0.246 4.102 4.350 -0.002 0.000 0.196 177 E C 2.396 178.921 176.600 -0.124 0.000 1.000 177 E CA 1.179 57.542 56.400 -0.061 0.000 0.804 177 E CB -0.373 29.294 29.700 -0.056 0.000 0.740 177 E HN 0.417 nan 8.360 nan 0.000 0.454 178 A N 0.398 123.075 122.820 -0.238 0.000 2.014 178 A HA -0.141 4.177 4.320 -0.002 0.000 0.218 178 A C 1.696 179.200 177.584 -0.134 0.000 1.163 178 A CA 0.831 52.759 52.037 -0.181 0.000 0.652 178 A CB -0.492 18.422 19.000 -0.143 0.000 0.808 178 A HN 0.204 nan 8.150 nan 0.000 0.449 179 Y N 0.325 120.448 120.300 -0.294 0.000 2.128 179 Y HA -0.233 4.316 4.550 -0.002 0.000 0.284 179 Y C 2.376 178.359 175.900 0.138 0.000 1.154 179 Y CA 1.143 59.117 58.100 -0.210 0.000 1.149 179 Y CB -1.219 37.041 38.460 -0.334 0.000 0.976 179 Y HN 0.500 nan 8.280 nan 0.000 0.505 180 N N -0.168 118.729 118.700 0.329 0.000 2.069 180 N HA -0.204 4.534 4.740 -0.002 0.000 0.191 180 N C 1.751 177.218 175.510 -0.073 0.000 1.031 180 N CA 1.810 55.001 53.050 0.234 0.000 0.852 180 N CB -0.310 38.256 38.487 0.133 0.000 1.018 180 N HN 0.268 nan 8.380 nan 0.000 0.423 181 M N -0.490 118.970 119.600 -0.233 0.000 2.175 181 M HA -0.020 4.459 4.480 -0.002 0.000 0.264 181 M C 2.141 178.155 176.300 -0.476 0.000 1.063 181 M CA 1.284 56.168 55.300 -0.692 0.000 1.119 181 M CB -0.175 31.850 32.600 -0.959 0.000 1.377 181 M HN 0.307 nan 8.290 nan 0.000 0.415 182 A N 0.564 123.360 122.820 -0.039 0.000 1.865 182 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 182 A C 2.349 180.026 177.584 0.155 0.000 1.191 182 A CA 2.208 54.349 52.037 0.173 0.000 0.623 182 A CB -1.144 18.131 19.000 0.459 0.000 0.826 182 A HN 0.495 nan 8.150 nan 0.000 0.444 183 A N -0.817 122.116 122.820 0.188 0.000 1.877 183 A HA -0.053 4.266 4.320 -0.002 0.000 0.216 183 A C 2.167 179.772 177.584 0.034 0.000 1.186 183 A CA 1.760 53.897 52.037 0.166 0.000 0.620 183 A CB -0.751 18.398 19.000 0.249 0.000 0.822 183 A HN 0.602 nan 8.150 nan 0.000 0.443 184 L N -1.449 119.709 121.223 -0.107 0.000 2.013 184 L HA -0.168 4.170 4.340 -0.002 0.000 0.212 184 L C 1.782 178.674 176.870 0.036 0.000 1.073 184 L CA 1.708 56.451 54.840 -0.162 0.000 0.753 184 L CB -0.370 41.434 42.059 -0.425 0.000 0.890 184 L HN 0.656 nan 8.230 nan 0.000 0.432 185 W N 0.203 121.540 121.300 0.062 0.000 3.316 185 W HA 0.235 4.893 4.660 -0.002 0.000 0.327 185 W C 0.402 176.952 176.519 0.051 0.000 1.232 185 W CA -0.625 56.750 57.345 0.050 0.000 1.805 185 W CB -1.040 28.451 29.460 0.053 0.000 1.090 185 W HN 0.128 nan 8.180 nan 0.000 0.654 186 K N 0.885 121.420 120.400 0.226 0.000 3.730 186 K HA -0.216 4.103 4.320 -0.002 0.000 0.276 186 K C -0.201 176.494 176.600 0.160 0.000 0.904 186 K CA 0.305 56.690 56.287 0.162 0.000 0.741 186 K CB -2.030 30.537 32.500 0.112 0.000 1.542 186 K HN 0.151 nan 8.250 nan 0.000 0.446 187 L N 1.921 123.250 121.223 0.177 0.000 2.326 187 L HA 0.249 4.587 4.340 -0.002 0.000 0.278 187 L C -1.294 175.620 176.870 0.073 0.000 1.092 187 L CA -2.236 52.686 54.840 0.137 0.000 0.810 187 L CB 0.489 42.643 42.059 0.159 0.000 1.153 187 L HN 0.060 nan 8.230 nan 0.000 0.439 188 P HA 0.001 nan 4.420 nan 0.000 0.235 188 P C -0.548 176.728 177.300 -0.040 0.000 1.765 188 P CA -0.073 63.039 63.100 0.021 0.000 1.034 188 P CB -0.139 31.576 31.700 0.025 0.000 1.984 189 C N 4.562 123.795 119.300 -0.112 0.000 2.319 189 C HA 0.527 4.986 4.460 -0.002 0.000 0.323 189 C C 0.043 174.807 174.990 -0.376 0.000 1.277 189 C CA -1.023 57.811 59.018 -0.306 0.000 1.517 189 C CB -0.419 27.023 27.740 -0.496 0.000 2.206 189 C HN 0.333 nan 8.230 nan 0.000 0.486 190 I N 6.348 126.755 120.570 -0.272 0.000 2.297 190 I HA 0.292 4.460 4.170 -0.002 0.000 0.291 190 I C -0.678 175.342 176.117 -0.161 0.000 1.033 190 I CA -0.030 61.170 61.300 -0.167 0.000 1.253 190 I CB 0.465 38.432 38.000 -0.055 0.000 1.396 190 I HN 0.504 nan 8.210 nan 0.000 0.476 191 F N 7.106 127.107 119.950 0.085 0.000 2.368 191 F HA 0.391 4.917 4.527 -0.002 0.000 0.362 191 F C 0.492 176.314 175.800 0.037 0.000 1.137 191 F CA -0.360 57.730 58.000 0.150 0.000 1.161 191 F CB 0.239 39.428 39.000 0.316 0.000 1.265 191 F HN 0.270 nan 8.300 nan 0.000 0.530 192 I N 3.467 124.075 120.570 0.063 0.000 2.325 192 I HA 0.143 4.312 4.170 -0.002 0.000 0.291 192 I C -0.214 175.598 176.117 -0.509 0.000 1.019 192 I CA -0.456 60.764 61.300 -0.133 0.000 1.302 192 I CB 0.971 38.907 38.000 -0.106 0.000 1.401 192 I HN 0.521 nan 8.210 nan 0.000 0.485 193 C N 7.390 126.349 119.300 -0.569 0.000 2.255 193 C HA 0.280 4.738 4.460 -0.002 0.000 0.326 193 C C 0.417 175.126 174.990 -0.469 0.000 1.258 193 C CA -0.526 57.965 59.018 -0.878 0.000 1.676 193 C CB -0.332 27.036 27.740 -0.619 0.000 2.314 193 C HN 0.708 nan 8.230 nan 0.000 0.509 194 E N 4.202 124.143 120.200 -0.432 0.000 2.070 194 E HA 0.065 4.413 4.350 -0.002 0.000 0.282 194 E C -0.362 176.079 176.600 -0.265 0.000 1.104 194 E CA 0.115 56.360 56.400 -0.259 0.000 0.876 194 E CB 0.464 30.044 29.700 -0.201 0.000 1.055 194 E HN 0.589 nan 8.360 nan 0.000 0.401 195 N N 3.626 122.201 118.700 -0.208 0.000 2.817 195 N HA 0.013 4.752 4.740 -0.002 0.000 0.234 195 N C -0.381 175.057 175.510 -0.119 0.000 1.066 195 N CA -0.524 52.409 53.050 -0.195 0.000 0.926 195 N CB 0.163 38.580 38.487 -0.118 0.000 1.176 195 N HN 0.301 nan 8.380 nan 0.000 0.506 196 N N 3.083 121.690 118.700 -0.155 0.000 2.327 196 N HA 0.151 4.890 4.740 -0.002 0.000 0.231 196 N C -0.301 175.054 175.510 -0.259 0.000 1.130 196 N CA -0.227 52.708 53.050 -0.192 0.000 0.845 196 N CB -0.057 38.298 38.487 -0.220 0.000 1.073 196 N HN 0.368 nan 8.380 nan 0.000 0.496 207 A N 0.990 123.835 122.820 0.041 0.000 1.993 207 A HA 0.663 4.982 4.320 -0.002 0.000 0.202 207 A C 0.580 178.194 177.584 0.049 0.000 1.461 207 A CA 0.822 52.887 52.037 0.047 0.000 0.824 207 A CB -0.095 18.944 19.000 0.064 0.000 1.024 207 A HN 0.302 nan 8.150 nan 0.000 0.507 208 A N -0.113 122.746 122.820 0.064 0.000 2.363 208 A HA 0.599 4.918 4.320 -0.002 0.000 0.270 208 A C 1.118 178.695 177.584 -0.012 0.000 1.121 208 A CA 0.248 52.307 52.037 0.038 0.000 0.800 208 A CB 0.487 19.509 19.000 0.037 0.000 1.052 208 A HN 1.199 nan 8.150 nan 0.000 0.493 209 A N 1.546 124.350 122.820 -0.027 0.000 2.168 209 A HA 0.345 4.663 4.320 -0.002 0.000 0.215 209 A C 1.101 178.641 177.584 -0.073 0.000 1.152 209 A CA 1.391 53.401 52.037 -0.044 0.000 0.716 209 A CB -0.164 18.809 19.000 -0.045 0.000 0.794 209 A HN 1.314 nan 8.150 nan 0.000 0.465 210 S N -0.760 114.874 115.700 -0.109 0.000 2.750 210 S HA 0.350 4.819 4.470 -0.002 0.000 0.276 210 S C 0.261 174.666 174.600 -0.325 0.000 1.165 210 S CA 0.135 58.231 58.200 -0.174 0.000 1.047 210 S CB 0.755 63.856 63.200 -0.164 0.000 1.056 210 S HN 0.440 nan 8.310 nan 0.000 0.481 211 T N 0.253 114.606 114.554 -0.334 0.000 3.244 211 T HA 0.271 4.619 4.350 -0.002 0.000 0.254 211 T C -0.394 173.998 174.700 -0.513 0.000 1.024 211 T CA -0.349 61.417 62.100 -0.558 0.000 0.920 211 T CB -0.403 68.331 68.868 -0.223 0.000 1.042 211 T HN 0.423 nan 8.240 nan 0.000 0.572 212 D N 1.631 121.794 120.400 -0.395 0.000 2.422 212 D HA 0.248 4.886 4.640 -0.002 0.000 0.227 212 D C 0.119 176.227 176.300 -0.320 0.000 1.190 212 D CA -0.437 53.400 54.000 -0.271 0.000 0.905 212 D CB 0.477 41.098 40.800 -0.298 0.000 1.034 212 D HN 0.276 nan 8.370 nan 0.000 0.507 213 Y N 0.818 121.129 120.300 0.020 0.000 2.243 213 Y HA -0.183 4.366 4.550 -0.002 0.000 0.293 213 Y C 2.094 177.981 175.900 -0.022 0.000 1.124 213 Y CA 0.627 58.738 58.100 0.018 0.000 1.159 213 Y CB -0.579 37.922 38.460 0.069 0.000 1.008 213 Y HN 0.466 nan 8.280 nan 0.000 0.527 214 Y N -0.314 120.016 120.300 0.051 0.000 2.651 214 Y HA -0.020 4.529 4.550 -0.002 0.000 0.296 214 Y C 1.278 177.088 175.900 -0.149 0.000 1.150 214 Y CA 0.287 58.373 58.100 -0.023 0.000 1.348 214 Y CB -0.887 37.571 38.460 -0.004 0.000 0.983 214 Y HN -0.035 nan 8.280 nan 0.000 0.555 215 K N -0.166 119.831 120.400 -0.672 0.000 2.360 215 K HA 0.142 4.460 4.320 -0.002 0.000 0.196 215 K C 1.680 177.952 176.600 -0.548 0.000 1.049 215 K CA -0.188 55.550 56.287 -0.916 0.000 1.049 215 K CB 0.248 32.066 32.500 -1.137 0.000 0.881 215 K HN 0.099 nan 8.250 nan 0.000 0.542 216 R N 0.532 120.848 120.500 -0.306 0.000 2.159 216 R HA -0.082 4.257 4.340 -0.002 0.000 0.237 216 R C 2.103 178.236 176.300 -0.278 0.000 1.131 216 R CA 1.278 57.302 56.100 -0.127 0.000 0.982 216 R CB -1.026 29.313 30.300 0.065 0.000 0.868 216 R HN 0.297 nan 8.270 nan 0.000 0.453 217 G N 0.996 109.423 108.800 -0.622 0.000 2.462 217 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.220 217 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.220 217 G C 0.642 175.067 174.900 -0.791 0.000 1.121 217 G CA 1.257 45.723 45.100 -1.058 0.000 0.758 217 G HN 0.396 nan 8.290 nan 0.000 0.559 218 D N 0.040 120.185 120.400 -0.426 0.000 4.486 218 D HA -0.307 4.332 4.640 -0.002 0.000 0.217 218 D C 1.438 177.707 176.300 -0.052 0.000 0.900 218 D CA 2.403 56.267 54.000 -0.227 0.000 2.015 218 D CB -1.786 38.868 40.800 -0.244 0.000 1.125 218 D HN 0.695 nan 8.370 nan 0.000 0.408 219 F N 0.622 120.608 119.950 0.060 0.000 2.789 219 F HA 0.463 4.989 4.527 -0.002 0.000 0.300 219 F C 1.010 176.829 175.800 0.032 0.000 1.132 219 F CA -0.520 57.506 58.000 0.044 0.000 1.404 219 F CB -0.375 38.646 39.000 0.035 0.000 1.114 219 F HN 0.031 nan 8.300 nan 0.000 0.584 220 I N 4.143 124.682 120.570 -0.052 0.000 2.331 220 I HA 0.299 4.468 4.170 -0.002 0.000 0.292 220 I C -2.157 173.983 176.117 0.037 0.000 0.998 220 I CA -2.427 58.894 61.300 0.035 0.000 1.267 220 I CB 1.133 39.092 38.000 -0.069 0.000 1.386 220 I HN -0.228 nan 8.210 nan 0.000 0.476 221 P HA 0.164 nan 4.420 nan 0.000 0.268 221 P C -0.244 177.094 177.300 0.064 0.000 1.205 221 P CA 0.043 63.160 63.100 0.030 0.000 0.771 221 P CB 0.969 32.653 31.700 -0.026 0.000 0.858 222 G N 1.783 110.697 108.800 0.190 0.000 2.672 222 G HA2 0.713 4.671 3.960 -0.002 0.000 0.292 222 G HA3 0.713 4.671 3.960 -0.002 0.000 0.292 222 G C -1.338 173.737 174.900 0.292 0.000 1.375 222 G CA -0.968 44.263 45.100 0.218 0.000 0.890 222 G HN 0.586 nan 8.290 nan 0.000 0.476 223 L N -1.653 119.674 121.223 0.174 0.000 2.431 223 L HA 0.831 5.170 4.340 -0.002 0.000 0.266 223 L C -0.461 176.257 176.870 -0.254 0.000 0.978 223 L CA -1.242 53.577 54.840 -0.036 0.000 0.822 223 L CB 2.530 44.557 42.059 -0.052 0.000 1.310 223 L HN 0.540 nan 8.230 nan 0.000 0.409 224 R N 2.224 122.313 120.500 -0.684 0.000 2.207 224 R HA 0.703 5.041 4.340 -0.002 0.000 0.334 224 R C -1.251 174.875 176.300 -0.290 0.000 1.013 224 R CA -0.346 55.415 56.100 -0.565 0.000 0.858 224 R CB 1.421 31.211 30.300 -0.850 0.000 1.094 224 R HN 0.678 nan 8.270 nan 0.000 0.457 225 V N 2.908 122.719 119.914 -0.171 0.000 2.994 225 V HA 0.218 4.336 4.120 -0.002 0.000 0.318 225 V C -0.484 175.558 176.094 -0.088 0.000 1.085 225 V CA -0.756 61.473 62.300 -0.118 0.000 0.998 225 V CB 1.953 33.724 31.823 -0.087 0.000 1.063 225 V HN 0.754 nan 8.190 nan 0.000 0.447 226 D N 1.519 121.875 120.400 -0.073 0.000 2.317 226 D HA 0.391 5.029 4.640 -0.002 0.000 0.234 226 D C 0.751 177.020 176.300 -0.052 0.000 1.112 226 D CA -0.145 53.824 54.000 -0.053 0.000 0.840 226 D CB 1.600 42.372 40.800 -0.046 0.000 1.078 226 D HN 0.626 nan 8.370 nan 0.000 0.486 227 G N 3.274 112.046 108.800 -0.047 0.000 3.314 227 G HA2 0.029 3.987 3.960 -0.002 0.000 0.238 227 G HA3 0.029 3.987 3.960 -0.002 0.000 0.238 227 G C 0.847 175.711 174.900 -0.060 0.000 1.184 227 G CA -0.110 44.956 45.100 -0.057 0.000 0.806 227 G HN 0.460 nan 8.290 nan 0.000 0.536 228 M N -0.122 119.449 119.600 -0.048 0.000 2.331 228 M HA 0.215 4.694 4.480 -0.002 0.000 0.266 228 M C -0.239 176.028 176.300 -0.055 0.000 1.055 228 M CA 0.073 55.344 55.300 -0.048 0.000 1.048 228 M CB 0.342 32.928 32.600 -0.023 0.000 1.460 228 M HN 0.009 nan 8.290 nan 0.000 0.519 229 D N 1.831 122.196 120.400 -0.059 0.000 2.396 229 D HA 0.181 4.819 4.640 -0.002 0.000 0.225 229 D C 0.873 177.122 176.300 -0.085 0.000 1.121 229 D CA -0.140 53.820 54.000 -0.067 0.000 0.853 229 D CB 1.528 42.293 40.800 -0.057 0.000 1.043 229 D HN 0.189 nan 8.370 nan 0.000 0.500 230 I N 4.141 124.652 120.570 -0.098 0.000 2.530 230 I HA -0.217 3.952 4.170 -0.002 0.000 0.257 230 I C 1.405 177.439 176.117 -0.138 0.000 1.179 230 I CA 1.308 62.525 61.300 -0.138 0.000 1.440 230 I CB 0.220 38.128 38.000 -0.153 0.000 1.087 230 I HN 0.474 nan 8.210 nan 0.000 0.440 231 L N -0.720 120.446 121.223 -0.094 0.000 2.179 231 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 231 L C 2.504 179.350 176.870 -0.041 0.000 1.096 231 L CA 0.727 55.533 54.840 -0.057 0.000 0.779 231 L CB -0.738 41.291 42.059 -0.050 0.000 0.922 231 L HN 0.368 nan 8.230 nan 0.000 0.443 232 C N -1.054 118.216 119.300 -0.051 0.000 2.486 232 C HA -0.057 4.402 4.460 -0.002 0.000 0.279 232 C C 2.817 177.778 174.990 -0.048 0.000 1.302 232 C CA -0.012 58.979 59.018 -0.046 0.000 1.720 232 C CB -0.291 27.416 27.740 -0.054 0.000 2.030 232 C HN 0.291 nan 8.230 nan 0.000 0.490 233 V N 1.281 121.156 119.914 -0.064 0.000 2.255 233 V HA -0.265 3.854 4.120 -0.002 0.000 0.247 233 V C 2.734 178.796 176.094 -0.054 0.000 1.051 233 V CA 2.289 64.550 62.300 -0.064 0.000 1.018 233 V CB -0.758 31.012 31.823 -0.088 0.000 0.641 233 V HN 0.511 nan 8.190 nan 0.000 0.445 234 R N -0.507 119.945 120.500 -0.081 0.000 2.105 234 R HA -0.184 4.155 4.340 -0.002 0.000 0.239 234 R C 2.335 178.636 176.300 0.003 0.000 1.135 234 R CA 1.574 57.637 56.100 -0.063 0.000 0.967 234 R CB -0.129 30.112 30.300 -0.099 0.000 0.861 234 R HN 0.501 nan 8.270 nan 0.000 0.442 235 E N 0.531 120.737 120.200 0.009 0.000 2.001 235 E HA -0.144 4.205 4.350 -0.002 0.000 0.195 235 E C 1.889 178.532 176.600 0.072 0.000 1.002 235 E CA 1.521 57.945 56.400 0.039 0.000 0.819 235 E CB -0.593 29.116 29.700 0.014 0.000 0.769 235 E HN 0.419 nan 8.360 nan 0.000 0.454 236 A N 0.561 123.402 122.820 0.035 0.000 2.076 236 A HA -0.177 4.141 4.320 -0.002 0.000 0.220 236 A C 2.384 180.054 177.584 0.143 0.000 1.160 236 A CA 2.123 54.205 52.037 0.075 0.000 0.653 236 A CB -0.770 18.229 19.000 -0.001 0.000 0.801 236 A HN 0.267 nan 8.150 nan 0.000 0.455 237 T N -0.650 113.953 114.554 0.083 0.000 2.770 237 T HA -0.076 4.272 4.350 -0.002 0.000 0.263 237 T C 2.069 176.824 174.700 0.092 0.000 1.039 237 T CA 1.151 63.296 62.100 0.074 0.000 1.142 237 T CB -0.196 68.692 68.868 0.033 0.000 0.868 237 T HN 0.502 nan 8.240 nan 0.000 0.435 238 R N 0.158 120.716 120.500 0.096 0.000 2.105 238 R HA -0.059 4.279 4.340 -0.002 0.000 0.239 238 R C 2.227 178.608 176.300 0.135 0.000 1.135 238 R CA 1.238 57.396 56.100 0.098 0.000 0.967 238 R CB -0.670 29.684 30.300 0.090 0.000 0.861 238 R HN 0.414 nan 8.270 nan 0.000 0.442 239 F N 1.396 121.367 119.950 0.035 0.000 2.095 239 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 239 F C 2.377 178.221 175.800 0.074 0.000 1.104 239 F CA 1.724 59.754 58.000 0.050 0.000 1.232 239 F CB -0.174 38.845 39.000 0.030 0.000 0.987 239 F HN -0.007 nan 8.300 nan 0.000 0.475 240 A N 0.327 123.194 122.820 0.079 0.000 1.897 240 A HA -0.009 4.310 4.320 -0.002 0.000 0.215 240 A C 2.361 179.935 177.584 -0.015 0.000 1.181 240 A CA 1.425 53.443 52.037 -0.031 0.000 0.620 240 A CB -1.533 17.501 19.000 0.056 0.000 0.821 240 A HN 0.521 nan 8.150 nan 0.000 0.443 241 A N 0.180 123.009 122.820 0.015 0.000 1.892 241 A HA 0.043 4.361 4.320 -0.002 0.000 0.218 241 A C 2.523 180.106 177.584 -0.002 0.000 1.188 241 A CA 2.455 54.503 52.037 0.018 0.000 0.631 241 A CB -1.142 17.876 19.000 0.030 0.000 0.822 241 A HN 1.105 nan 8.150 nan 0.000 0.447 242 A N -1.481 121.318 122.820 -0.036 0.000 1.865 242 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 242 A C 2.182 179.716 177.584 -0.083 0.000 1.191 242 A CA 1.836 53.836 52.037 -0.063 0.000 0.623 242 A CB -0.985 17.960 19.000 -0.091 0.000 0.826 242 A HN 0.787 nan 8.150 nan 0.000 0.444 243 Y N -0.160 119.962 120.300 -0.297 0.000 2.165 243 Y HA -0.292 4.257 4.550 -0.002 0.000 0.286 243 Y C 2.622 178.440 175.900 -0.136 0.000 1.155 243 Y CA 1.670 59.606 58.100 -0.272 0.000 1.164 243 Y CB -0.668 37.560 38.460 -0.385 0.000 0.978 243 Y HN 0.387 nan 8.280 nan 0.000 0.513 244 C N 0.189 119.569 119.300 0.133 0.000 2.476 244 C HA -0.078 4.381 4.460 -0.002 0.000 0.278 244 C C 2.726 177.714 174.990 -0.003 0.000 1.274 244 C CA 1.001 60.076 59.018 0.094 0.000 1.713 244 C CB -1.020 26.772 27.740 0.086 0.000 2.039 244 C HN 0.520 nan 8.230 nan 0.000 0.484 245 R N 1.260 121.754 120.500 -0.011 0.000 2.127 245 R HA -0.123 4.215 4.340 -0.002 0.000 0.238 245 R C 2.036 178.305 176.300 -0.052 0.000 1.134 245 R CA 1.725 57.813 56.100 -0.020 0.000 0.975 245 R CB -0.486 29.809 30.300 -0.009 0.000 0.865 245 R HN 0.648 nan 8.270 nan 0.000 0.447 246 S N -0.117 115.525 115.700 -0.097 0.000 2.803 246 S HA 0.032 4.501 4.470 -0.002 0.000 0.226 246 S C 1.218 175.736 174.600 -0.136 0.000 0.962 246 S CA 0.498 58.625 58.200 -0.122 0.000 0.968 246 S CB -0.088 63.011 63.200 -0.168 0.000 0.786 246 S HN 0.537 nan 8.310 nan 0.000 0.527 247 G N 1.449 110.186 108.800 -0.104 0.000 2.168 247 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.257 247 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.257 247 G C 0.554 175.387 174.900 -0.111 0.000 0.997 247 G CA 0.581 45.634 45.100 -0.078 0.000 0.708 247 G HN 0.594 nan 8.290 nan 0.000 0.520 248 K N 0.430 120.689 120.400 -0.234 0.000 2.476 248 K HA 0.386 4.704 4.320 -0.002 0.000 0.196 248 K C 1.685 178.243 176.600 -0.069 0.000 1.025 248 K CA 0.438 56.540 56.287 -0.308 0.000 1.138 248 K CB 0.104 32.074 32.500 -0.883 0.000 0.860 248 K HN 1.343 nan 8.250 nan 0.000 0.515 249 G N 2.574 111.395 108.800 0.036 0.000 2.642 249 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.231 249 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.231 249 G C -2.804 172.255 174.900 0.265 0.000 1.338 249 G CA -0.879 44.313 45.100 0.153 0.000 0.883 249 G HN 0.049 nan 8.290 nan 0.000 0.570 250 P HA 0.605 nan 4.420 nan 0.000 0.274 250 P C -0.304 177.101 177.300 0.175 0.000 1.246 250 P CA -0.138 63.077 63.100 0.192 0.000 0.795 250 P CB 1.316 33.193 31.700 0.294 0.000 1.006 251 I N 0.287 120.908 120.570 0.085 0.000 2.692 251 I HA 0.307 4.475 4.170 -0.002 0.000 0.293 251 I C -1.453 174.727 176.117 0.104 0.000 1.200 251 I CA -1.268 60.026 61.300 -0.010 0.000 1.036 251 I CB 1.746 39.585 38.000 -0.268 0.000 1.258 251 I HN 0.055 nan 8.210 nan 0.000 0.421 252 L N 7.238 128.516 121.223 0.092 0.000 2.350 252 L HA 0.550 4.889 4.340 -0.002 0.000 0.275 252 L C -0.360 176.571 176.870 0.102 0.000 1.099 252 L CA 0.158 55.075 54.840 0.128 0.000 0.808 252 L CB 1.404 43.497 42.059 0.057 0.000 1.149 252 L HN 0.621 nan 8.230 nan 0.000 0.442 253 M N 3.712 123.362 119.600 0.084 0.000 2.122 253 M HA 0.297 4.775 4.480 -0.002 0.000 0.269 253 M C -1.063 175.236 176.300 -0.000 0.000 0.954 253 M CA -0.430 54.895 55.300 0.041 0.000 0.998 253 M CB 1.220 33.835 32.600 0.025 0.000 1.755 253 M HN 0.607 nan 8.290 nan 0.000 0.459 254 E N 4.512 124.724 120.200 0.020 0.000 2.105 254 E HA 0.247 4.596 4.350 -0.002 0.000 0.285 254 E C -1.451 175.116 176.600 -0.055 0.000 1.055 254 E CA -0.616 55.782 56.400 -0.004 0.000 0.843 254 E CB 0.800 30.572 29.700 0.119 0.000 1.067 254 E HN 0.609 nan 8.360 nan 0.000 0.398 255 L N 5.110 126.282 121.223 -0.085 0.000 2.295 255 L HA 0.158 4.496 4.340 -0.002 0.000 0.288 255 L C 0.072 176.900 176.870 -0.070 0.000 1.079 255 L CA 0.387 55.181 54.840 -0.076 0.000 0.830 255 L CB 0.992 43.006 42.059 -0.076 0.000 1.200 255 L HN 0.599 nan 8.230 nan 0.000 0.438 256 Q N 2.215 121.987 119.800 -0.047 0.000 2.295 256 Q HA 0.418 4.756 4.340 -0.002 0.000 0.259 256 Q C 0.116 176.108 176.000 -0.013 0.000 0.976 256 Q CA 0.091 55.881 55.803 -0.021 0.000 0.923 256 Q CB 1.394 30.131 28.738 -0.001 0.000 1.185 256 Q HN 0.703 nan 8.270 nan 0.000 0.410 257 T N 1.614 116.164 114.554 -0.007 0.000 2.598 257 T HA 0.525 4.873 4.350 -0.002 0.000 0.289 257 T C -2.238 172.508 174.700 0.077 0.000 1.056 257 T CA -0.403 61.702 62.100 0.007 0.000 1.088 257 T CB 1.002 69.840 68.868 -0.051 0.000 1.519 257 T HN 0.493 nan 8.240 nan 0.000 0.488 258 Y N 1.842 122.083 120.300 -0.098 0.000 2.275 258 Y HA 0.416 4.965 4.550 -0.002 0.000 0.319 258 Y C -0.571 175.238 175.900 -0.152 0.000 1.204 258 Y CA -0.850 57.203 58.100 -0.079 0.000 1.136 258 Y CB 0.982 39.428 38.460 -0.023 0.000 1.228 258 Y HN 0.778 nan 8.280 nan 0.000 0.413 259 R N 3.734 124.132 120.500 -0.169 0.000 2.340 259 R HA 0.235 4.573 4.340 -0.002 0.000 0.300 259 R C -0.521 175.917 176.300 0.231 0.000 1.069 259 R CA -0.363 55.717 56.100 -0.035 0.000 0.984 259 R CB 0.664 30.936 30.300 -0.047 0.000 1.003 259 R HN 0.602 nan 8.270 nan 0.000 0.459 260 Y N 1.516 121.934 120.300 0.196 0.000 2.242 260 Y HA -0.052 4.496 4.550 -0.002 0.000 0.291 260 Y C 0.684 176.543 175.900 -0.067 0.000 1.137 260 Y CA 0.633 58.789 58.100 0.094 0.000 1.181 260 Y CB -0.606 37.837 38.460 -0.028 0.000 0.989 260 Y HN 0.685 nan 8.280 nan 0.000 0.527 275 R N 0.693 121.207 120.500 0.023 0.000 2.357 275 R HA -0.025 4.314 4.340 -0.002 0.000 0.202 275 R C 1.871 178.162 176.300 -0.015 0.000 1.047 275 R CA 1.483 57.589 56.100 0.009 0.000 1.034 275 R CB -0.053 30.248 30.300 0.002 0.000 0.875 275 R HN 0.875 nan 8.270 nan 0.000 0.473 276 E N -0.030 120.164 120.200 -0.010 0.000 2.166 276 E HA -0.110 4.239 4.350 -0.002 0.000 0.192 276 E C 1.551 178.129 176.600 -0.037 0.000 0.967 276 E CA 0.034 56.417 56.400 -0.029 0.000 0.840 276 E CB -0.270 29.418 29.700 -0.020 0.000 0.795 276 E HN 0.206 nan 8.360 nan 0.000 0.470 277 E N 0.984 121.178 120.200 -0.010 0.000 2.187 277 E HA -0.221 4.127 4.350 -0.002 0.000 0.199 277 E C 1.834 178.383 176.600 -0.086 0.000 1.004 277 E CA 1.238 57.629 56.400 -0.016 0.000 0.813 277 E CB -0.063 29.667 29.700 0.049 0.000 0.736 277 E HN 0.278 nan 8.360 nan 0.000 0.468 278 I N 1.255 121.793 120.570 -0.054 0.000 2.454 278 I HA -0.259 3.910 4.170 -0.002 0.000 0.254 278 I C 2.415 178.398 176.117 -0.223 0.000 1.156 278 I CA 1.041 62.271 61.300 -0.116 0.000 1.433 278 I CB -0.485 37.496 38.000 -0.033 0.000 1.082 278 I HN 0.070 nan 8.210 nan 0.000 0.432 279 Q N 0.084 119.784 119.800 -0.166 0.000 2.013 279 Q HA -0.061 4.278 4.340 -0.002 0.000 0.195 279 Q C 2.215 178.123 176.000 -0.153 0.000 0.974 279 Q CA 1.084 56.786 55.803 -0.168 0.000 0.826 279 Q CB -0.619 28.051 28.738 -0.114 0.000 0.895 279 Q HN 0.519 nan 8.270 nan 0.000 0.448 280 E N 0.428 120.558 120.200 -0.117 0.000 2.401 280 E HA -0.097 4.252 4.350 -0.002 0.000 0.199 280 E C 1.438 177.969 176.600 -0.115 0.000 1.023 280 E CA 0.385 56.728 56.400 -0.095 0.000 0.859 280 E CB 0.338 29.998 29.700 -0.066 0.000 0.780 280 E HN 0.037 nan 8.360 nan 0.000 0.523 281 V N 0.255 120.063 119.914 -0.176 0.000 3.306 281 V HA -0.062 4.056 4.120 -0.002 0.000 0.264 281 V C 2.175 178.202 176.094 -0.112 0.000 1.149 281 V CA 0.972 63.154 62.300 -0.197 0.000 1.143 281 V CB -0.272 31.291 31.823 -0.433 0.000 0.767 281 V HN 0.169 nan 8.190 nan 0.000 0.476 282 R N 0.532 120.945 120.500 -0.146 0.000 2.128 282 R HA -0.052 4.286 4.340 -0.002 0.000 0.211 282 R C 2.521 178.779 176.300 -0.069 0.000 1.067 282 R CA 1.296 57.319 56.100 -0.128 0.000 1.010 282 R CB 0.031 30.129 30.300 -0.337 0.000 0.922 282 R HN 0.621 nan 8.270 nan 0.000 0.457 283 S N 0.169 115.823 115.700 -0.077 0.000 2.377 283 S HA -0.023 4.446 4.470 -0.002 0.000 0.223 283 S C 1.535 176.117 174.600 -0.029 0.000 1.030 283 S CA 0.702 58.873 58.200 -0.047 0.000 0.970 283 S CB 0.012 63.182 63.200 -0.049 0.000 0.830 283 S HN 0.140 nan 8.310 nan 0.000 0.473 284 K N 1.607 121.986 120.400 -0.035 0.000 2.577 284 K HA 0.229 4.548 4.320 -0.002 0.000 0.210 284 K C -0.018 176.572 176.600 -0.017 0.000 1.048 284 K CA 0.394 56.667 56.287 -0.023 0.000 1.188 284 K CB 0.329 32.813 32.500 -0.026 0.000 0.910 284 K HN 0.507 nan 8.250 nan 0.000 0.483 285 S N -1.178 114.519 115.700 -0.006 0.000 4.553 285 S HA -0.086 4.382 4.470 -0.002 0.000 0.049 285 S C -0.761 173.870 174.600 0.052 0.000 0.861 285 S CA -0.738 57.468 58.200 0.011 0.000 0.875 285 S CB -1.180 62.019 63.200 -0.002 0.000 0.541 285 S HN 0.333 nan 8.310 nan 0.000 0.788 286 D N 2.687 123.137 120.400 0.083 0.000 2.429 286 D HA 0.190 4.829 4.640 -0.002 0.000 0.233 286 D C -0.908 175.427 176.300 0.058 0.000 1.202 286 D CA -0.323 53.766 54.000 0.149 0.000 0.879 286 D CB 0.906 41.780 40.800 0.122 0.000 1.212 286 D HN 0.236 nan 8.370 nan 0.000 0.465 287 P HA 0.113 nan 4.420 nan 0.000 0.261 287 P C 0.907 178.197 177.300 -0.018 0.000 1.268 287 P CA 0.366 63.453 63.100 -0.020 0.000 0.833 287 P CB 0.317 31.979 31.700 -0.064 0.000 1.231 288 I N -0.797 119.771 120.570 -0.003 0.000 3.081 288 I HA 0.017 4.185 4.170 -0.002 0.000 0.274 288 I C 2.537 178.695 176.117 0.069 0.000 1.178 288 I CA 0.580 61.873 61.300 -0.012 0.000 1.460 288 I CB -0.273 37.677 38.000 -0.084 0.000 1.137 288 I HN -0.094 nan 8.210 nan 0.000 0.443 289 M N 1.466 121.101 119.600 0.058 0.000 2.132 289 M HA -0.163 4.316 4.480 -0.002 0.000 0.263 289 M C 2.182 178.511 176.300 0.048 0.000 1.065 289 M CA 1.904 57.243 55.300 0.066 0.000 1.122 289 M CB -0.071 32.555 32.600 0.044 0.000 1.365 289 M HN 0.177 nan 8.290 nan 0.000 0.411 290 L N 0.490 121.727 121.223 0.024 0.000 1.989 290 L HA -0.236 4.103 4.340 -0.002 0.000 0.211 290 L C 2.628 179.487 176.870 -0.018 0.000 1.071 290 L CA 1.076 55.914 54.840 -0.004 0.000 0.749 290 L CB -1.186 40.859 42.059 -0.023 0.000 0.890 290 L HN 0.385 nan 8.230 nan 0.000 0.431 291 L N 0.240 121.463 121.223 0.000 0.000 2.083 291 L HA -0.203 4.135 4.340 -0.002 0.000 0.209 291 L C 2.592 179.479 176.870 0.028 0.000 1.083 291 L CA 1.755 56.592 54.840 -0.004 0.000 0.752 291 L CB -0.682 41.416 42.059 0.065 0.000 0.899 291 L HN 0.142 nan 8.230 nan 0.000 0.433 292 K N -0.536 119.928 120.400 0.107 0.000 2.063 292 K HA -0.212 4.107 4.320 -0.002 0.000 0.208 292 K C 1.593 178.194 176.600 0.002 0.000 1.048 292 K CA 1.933 58.260 56.287 0.067 0.000 0.928 292 K CB -0.215 32.383 32.500 0.162 0.000 0.713 292 K HN 0.416 nan 8.250 nan 0.000 0.442 293 D N 0.113 120.522 120.400 0.015 0.000 2.219 293 D HA -0.099 4.540 4.640 -0.002 0.000 0.205 293 D C 2.034 178.347 176.300 0.022 0.000 0.970 293 D CA 0.811 54.820 54.000 0.015 0.000 0.851 293 D CB -0.001 40.811 40.800 0.020 0.000 0.943 293 D HN 0.246 nan 8.370 nan 0.000 0.488 294 R N -0.108 120.383 120.500 -0.014 0.000 2.062 294 R HA 0.065 4.404 4.340 -0.002 0.000 0.229 294 R C 2.406 178.758 176.300 0.086 0.000 1.128 294 R CA 0.715 56.814 56.100 -0.002 0.000 0.960 294 R CB -0.126 29.974 30.300 -0.335 0.000 0.855 294 R HN 0.177 nan 8.270 nan 0.000 0.432 295 M N 0.312 119.909 119.600 -0.006 0.000 2.108 295 M HA -0.156 4.323 4.480 -0.002 0.000 0.261 295 M C 2.379 178.676 176.300 -0.004 0.000 1.066 295 M CA 1.489 56.783 55.300 -0.010 0.000 1.107 295 M CB -0.624 31.907 32.600 -0.114 0.000 1.356 295 M HN 0.015 nan 8.290 nan 0.000 0.406 296 V N 1.355 121.262 119.914 -0.012 0.000 2.244 296 V HA -0.270 3.849 4.120 -0.002 0.000 0.244 296 V C 1.637 177.762 176.094 0.052 0.000 1.042 296 V CA 2.026 64.330 62.300 0.006 0.000 1.006 296 V CB -0.953 30.869 31.823 -0.002 0.000 0.641 296 V HN 0.553 nan 8.190 nan 0.000 0.446 297 N N 0.494 119.234 118.700 0.068 0.000 2.635 297 N HA -0.084 4.655 4.740 -0.002 0.000 0.191 297 N C 0.825 176.391 175.510 0.093 0.000 1.155 297 N CA 0.890 53.988 53.050 0.079 0.000 0.927 297 N CB -0.016 38.522 38.487 0.085 0.000 0.976 297 N HN 0.563 nan 8.380 nan 0.000 0.448 298 S N -0.876 114.890 115.700 0.111 0.000 2.977 298 S HA 0.182 4.650 4.470 -0.002 0.000 0.250 298 S C 0.152 174.804 174.600 0.088 0.000 1.005 298 S CA -0.731 57.523 58.200 0.089 0.000 1.081 298 S CB -0.282 62.991 63.200 0.123 0.000 1.018 298 S HN 0.215 nan 8.310 nan 0.000 0.539 299 N N 0.603 119.366 118.700 0.106 0.000 2.696 299 N HA -0.168 4.571 4.740 -0.002 0.000 0.249 299 N C 0.474 176.084 175.510 0.167 0.000 1.090 299 N CA 1.077 54.233 53.050 0.176 0.000 0.716 299 N CB -1.365 37.217 38.487 0.158 0.000 1.020 299 N HN 0.705 nan 8.380 nan 0.000 0.548 300 L N -2.064 119.181 121.223 0.036 0.000 2.307 300 L HA 0.335 4.674 4.340 -0.002 0.000 0.211 300 L C 0.918 177.544 176.870 -0.407 0.000 1.099 300 L CA 0.935 55.727 54.840 -0.079 0.000 0.816 300 L CB -0.067 41.989 42.059 -0.005 0.000 0.952 300 L HN 0.399 nan 8.230 nan 0.000 0.455 301 A N -1.244 121.295 122.820 -0.469 0.000 2.608 301 A HA 0.532 4.851 4.320 -0.002 0.000 0.292 301 A C -0.550 176.809 177.584 -0.375 0.000 1.066 301 A CA -0.435 51.129 52.037 -0.789 0.000 0.676 301 A CB 1.056 19.735 19.000 -0.537 0.000 1.277 301 A HN 0.022 nan 8.150 nan 0.000 0.413 302 S N 0.016 115.564 115.700 -0.254 0.000 2.610 302 S HA 0.426 4.894 4.470 -0.002 0.000 0.273 302 S C 0.977 175.551 174.600 -0.042 0.000 1.274 302 S CA 0.096 58.330 58.200 0.056 0.000 1.023 302 S CB 1.445 64.792 63.200 0.245 0.000 0.962 302 S HN 1.745 nan 8.310 nan 0.000 0.523 303 V N 1.276 121.185 119.914 -0.008 0.000 2.469 303 V HA -0.152 3.966 4.120 -0.002 0.000 0.251 303 V C 2.078 178.156 176.094 -0.028 0.000 1.064 303 V CA 2.226 64.507 62.300 -0.030 0.000 1.066 303 V CB -0.986 30.835 31.823 -0.004 0.000 0.667 303 V HN 0.915 nan 8.190 nan 0.000 0.461 304 E N -0.078 120.122 120.200 0.000 0.000 2.107 304 E HA -0.141 4.207 4.350 -0.002 0.000 0.191 304 E C 2.151 178.745 176.600 -0.010 0.000 0.982 304 E CA 1.220 57.624 56.400 0.006 0.000 0.809 304 E CB -0.246 29.470 29.700 0.027 0.000 0.756 304 E HN 0.681 nan 8.360 nan 0.000 0.459 305 E N 0.343 120.526 120.200 -0.027 0.000 2.033 305 E HA -0.203 4.145 4.350 -0.002 0.000 0.199 305 E C 2.071 178.612 176.600 -0.099 0.000 1.011 305 E CA 1.174 57.537 56.400 -0.062 0.000 0.815 305 E CB -0.203 29.419 29.700 -0.130 0.000 0.755 305 E HN 0.210 nan 8.360 nan 0.000 0.451 306 L N 0.569 121.679 121.223 -0.188 0.000 1.989 306 L HA -0.221 4.117 4.340 -0.002 0.000 0.211 306 L C 2.609 179.466 176.870 -0.022 0.000 1.071 306 L CA 1.286 55.963 54.840 -0.271 0.000 0.749 306 L CB -0.516 41.231 42.059 -0.520 0.000 0.890 306 L HN 0.043 nan 8.230 nan 0.000 0.431 307 K N 0.506 120.904 120.400 -0.004 0.000 2.228 307 K HA -0.218 4.101 4.320 -0.002 0.000 0.205 307 K C 1.741 178.369 176.600 0.047 0.000 1.045 307 K CA 1.529 57.841 56.287 0.042 0.000 0.931 307 K CB 0.008 32.522 32.500 0.025 0.000 0.727 307 K HN 0.372 nan 8.250 nan 0.000 0.458 308 E N -0.973 119.245 120.200 0.030 0.000 2.415 308 E HA 0.099 4.448 4.350 -0.002 0.000 0.197 308 E C 1.541 178.169 176.600 0.047 0.000 1.007 308 E CA 0.158 56.578 56.400 0.033 0.000 0.890 308 E CB 0.222 29.934 29.700 0.020 0.000 0.891 308 E HN 0.275 nan 8.360 nan 0.000 0.496 309 I N 1.542 122.152 120.570 0.067 0.000 2.406 309 I HA -0.192 3.976 4.170 -0.002 0.000 0.249 309 I C 1.375 177.564 176.117 0.119 0.000 1.122 309 I CA 0.744 62.105 61.300 0.103 0.000 1.431 309 I CB -0.154 37.935 38.000 0.148 0.000 1.087 309 I HN 0.032 nan 8.210 nan 0.000 0.424 310 D N 0.999 121.485 120.400 0.144 0.000 2.133 310 D HA -0.156 4.483 4.640 -0.002 0.000 0.195 310 D C 2.317 178.648 176.300 0.052 0.000 0.997 310 D CA 1.157 55.215 54.000 0.097 0.000 0.840 310 D CB -0.407 40.452 40.800 0.097 0.000 0.947 310 D HN 0.158 nan 8.370 nan 0.000 0.452 311 V N 1.350 121.293 119.914 0.048 0.000 2.427 311 V HA -0.192 3.927 4.120 -0.002 0.000 0.248 311 V C 2.251 178.361 176.094 0.026 0.000 1.051 311 V CA 1.518 63.837 62.300 0.031 0.000 1.048 311 V CB -0.439 31.401 31.823 0.028 0.000 0.666 311 V HN 0.232 nan 8.190 nan 0.000 0.456 312 E N -0.156 120.063 120.200 0.032 0.000 2.106 312 E HA -0.150 4.198 4.350 -0.002 0.000 0.192 312 E C 2.291 178.902 176.600 0.019 0.000 0.984 312 E CA 1.275 57.691 56.400 0.026 0.000 0.806 312 E CB -0.212 29.507 29.700 0.032 0.000 0.750 312 E HN 0.451 nan 8.360 nan 0.000 0.458 313 V N 1.347 121.273 119.914 0.021 0.000 2.307 313 V HA -0.227 3.891 4.120 -0.002 0.000 0.245 313 V C 2.448 178.533 176.094 -0.015 0.000 1.045 313 V CA 1.824 64.123 62.300 -0.002 0.000 1.024 313 V CB -0.387 31.430 31.823 -0.010 0.000 0.651 313 V HN 0.103 nan 8.190 nan 0.000 0.449 314 R N 0.942 121.439 120.500 -0.005 0.000 2.091 314 R HA -0.220 4.118 4.340 -0.002 0.000 0.238 314 R C 2.176 178.473 176.300 -0.006 0.000 1.136 314 R CA 2.143 58.239 56.100 -0.007 0.000 0.959 314 R CB -0.498 29.804 30.300 0.004 0.000 0.856 314 R HN 0.454 nan 8.270 nan 0.000 0.437 315 K N 0.176 120.576 120.400 0.000 0.000 2.103 315 K HA -0.128 4.191 4.320 -0.002 0.000 0.204 315 K C 1.828 178.424 176.600 -0.006 0.000 1.052 315 K CA 1.643 57.931 56.287 0.001 0.000 0.945 315 K CB -0.174 32.330 32.500 0.006 0.000 0.722 315 K HN 0.210 nan 8.250 nan 0.000 0.443 316 E N 0.614 120.807 120.200 -0.011 0.000 2.035 316 E HA -0.206 4.143 4.350 -0.002 0.000 0.204 316 E C 1.744 178.324 176.600 -0.034 0.000 1.025 316 E CA 2.027 58.413 56.400 -0.022 0.000 0.835 316 E CB -0.284 29.400 29.700 -0.027 0.000 0.764 316 E HN 0.261 nan 8.360 nan 0.000 0.457 317 I N 0.857 121.399 120.570 -0.047 0.000 2.226 317 I HA -0.191 3.977 4.170 -0.002 0.000 0.245 317 I C 2.321 178.424 176.117 -0.023 0.000 1.100 317 I CA 1.359 62.627 61.300 -0.053 0.000 1.374 317 I CB -1.304 36.660 38.000 -0.060 0.000 1.057 317 I HN 0.239 nan 8.210 nan 0.000 0.413 318 E N 1.198 121.392 120.200 -0.011 0.000 2.085 318 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 318 E C 1.833 178.443 176.600 0.016 0.000 0.994 318 E CA 1.472 57.874 56.400 0.003 0.000 0.801 318 E CB -0.089 29.614 29.700 0.005 0.000 0.743 318 E HN 0.418 nan 8.360 nan 0.000 0.453 319 D N -0.346 120.062 120.400 0.013 0.000 2.084 319 D HA -0.130 4.509 4.640 -0.002 0.000 0.196 319 D C 1.841 178.172 176.300 0.052 0.000 0.985 319 D CA 1.390 55.406 54.000 0.027 0.000 0.826 319 D CB -0.465 40.340 40.800 0.007 0.000 0.978 319 D HN 0.251 nan 8.370 nan 0.000 0.456 320 A N 1.801 124.635 122.820 0.023 0.000 1.869 320 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 320 A C 2.418 180.075 177.584 0.122 0.000 1.203 320 A CA 2.976 55.044 52.037 0.053 0.000 0.638 320 A CB -1.079 17.916 19.000 -0.008 0.000 0.831 320 A HN 0.258 nan 8.150 nan 0.000 0.450 321 A N -0.397 122.459 122.820 0.060 0.000 1.997 321 A HA -0.265 4.054 4.320 -0.002 0.000 0.221 321 A C 2.118 179.743 177.584 0.068 0.000 1.172 321 A CA 2.521 54.589 52.037 0.052 0.000 0.645 321 A CB -0.579 18.433 19.000 0.020 0.000 0.813 321 A HN 0.819 nan 8.150 nan 0.000 0.454 322 Q N -1.090 118.761 119.800 0.086 0.000 1.994 322 Q HA -0.130 4.209 4.340 -0.002 0.000 0.198 322 Q C 1.783 177.844 176.000 0.103 0.000 0.976 322 Q CA 2.026 57.874 55.803 0.076 0.000 0.828 322 Q CB -1.002 27.775 28.738 0.065 0.000 0.894 322 Q HN 0.498 nan 8.270 nan 0.000 0.432 323 F N 1.291 121.238 119.950 -0.006 0.000 2.106 323 F HA -0.309 4.217 4.527 -0.002 0.000 0.299 323 F C 2.052 177.850 175.800 -0.004 0.000 1.082 323 F CA 2.453 60.451 58.000 -0.003 0.000 1.244 323 F CB -0.754 38.245 39.000 -0.002 0.000 0.997 323 F HN 0.254 nan 8.300 nan 0.000 0.486 324 A N -0.919 121.938 122.820 0.061 0.000 2.014 324 A HA -0.088 4.230 4.320 -0.002 0.000 0.218 324 A C 2.063 179.586 177.584 -0.102 0.000 1.163 324 A CA 1.820 53.828 52.037 -0.048 0.000 0.652 324 A CB -1.242 17.807 19.000 0.081 0.000 0.808 324 A HN 0.538 nan 8.150 nan 0.000 0.449 325 T N -3.327 111.186 114.554 -0.068 0.000 3.051 325 T HA 0.421 4.770 4.350 -0.002 0.000 0.255 325 T C 1.765 176.412 174.700 -0.089 0.000 1.085 325 T CA 0.818 62.880 62.100 -0.064 0.000 1.109 325 T CB 0.125 68.975 68.868 -0.031 0.000 0.921 325 T HN 0.393 nan 8.240 nan 0.000 0.488 326 A N 1.367 124.115 122.820 -0.119 0.000 1.984 326 A HA 0.211 4.530 4.320 -0.002 0.000 0.214 326 A C 0.974 178.449 177.584 -0.181 0.000 1.173 326 A CA 0.084 52.049 52.037 -0.119 0.000 0.673 326 A CB -0.492 18.456 19.000 -0.086 0.000 0.830 326 A HN 0.421 nan 8.150 nan 0.000 0.453 327 D N 1.288 121.497 120.400 -0.318 0.000 2.458 327 D HA 0.214 4.853 4.640 -0.002 0.000 0.243 327 D C -2.184 173.994 176.300 -0.204 0.000 1.146 327 D CA -1.228 52.548 54.000 -0.372 0.000 0.877 327 D CB 0.753 41.161 40.800 -0.654 0.000 1.176 327 D HN 0.204 nan 8.370 nan 0.000 0.461 328 P HA 0.011 nan 4.420 nan 0.000 0.269 328 P C -0.234 177.018 177.300 -0.081 0.000 1.209 328 P CA -0.143 62.903 63.100 -0.090 0.000 0.776 328 P CB 0.671 32.333 31.700 -0.064 0.000 0.876 329 E N 2.914 123.077 120.200 -0.062 0.000 2.442 329 E HA 0.028 4.377 4.350 -0.002 0.000 0.260 329 E C -1.671 174.904 176.600 -0.043 0.000 1.148 329 E CA -1.005 55.365 56.400 -0.050 0.000 0.976 329 E CB -0.410 29.265 29.700 -0.043 0.000 0.967 329 E HN 0.462 nan 8.360 nan 0.000 0.454 330 P HA 0.080 nan 4.420 nan 0.000 0.271 330 P C -2.468 174.801 177.300 -0.052 0.000 1.233 330 P CA -1.017 62.059 63.100 -0.040 0.000 0.789 330 P CB -0.393 31.281 31.700 -0.043 0.000 0.951 331 P HA 0.087 nan 4.420 nan 0.000 0.275 331 P C 0.975 178.229 177.300 -0.076 0.000 1.227 331 P CA -0.401 62.664 63.100 -0.059 0.000 0.781 331 P CB 0.778 32.443 31.700 -0.058 0.000 0.906 332 L N 3.418 124.620 121.223 -0.035 0.000 2.013 332 L HA -0.210 4.128 4.340 -0.002 0.000 0.212 332 L C 2.173 179.051 176.870 0.012 0.000 1.073 332 L CA 2.066 56.904 54.840 -0.004 0.000 0.753 332 L CB -1.160 40.939 42.059 0.066 0.000 0.890 332 L HN 0.548 nan 8.230 nan 0.000 0.432 333 E N -0.525 119.686 120.200 0.019 0.000 2.501 333 E HA -0.258 4.090 4.350 -0.002 0.000 0.203 333 E C 0.938 177.422 176.600 -0.192 0.000 1.072 333 E CA 1.379 57.800 56.400 0.036 0.000 0.885 333 E CB -0.394 29.311 29.700 0.010 0.000 0.813 333 E HN 0.738 nan 8.360 nan 0.000 0.556 334 E N 0.499 120.464 120.200 -0.391 0.000 2.499 334 E HA 0.132 4.481 4.350 -0.002 0.000 0.199 334 E C 1.491 177.753 176.600 -0.565 0.000 1.016 334 E CA -0.285 55.583 56.400 -0.886 0.000 0.933 334 E CB 0.277 29.468 29.700 -0.848 0.000 1.050 334 E HN 0.284 nan 8.360 nan 0.000 0.462 335 L N 0.019 120.988 121.223 -0.423 0.000 2.131 335 L HA -0.062 4.277 4.340 -0.002 0.000 0.210 335 L C 1.860 178.501 176.870 -0.382 0.000 1.092 335 L CA 1.558 56.125 54.840 -0.455 0.000 0.759 335 L CB -0.028 41.577 42.059 -0.758 0.000 0.903 335 L HN 0.191 nan 8.230 nan 0.000 0.435 336 G N -1.632 106.979 108.800 -0.313 0.000 2.985 336 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.209 336 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.209 336 G C 0.090 174.980 174.900 -0.017 0.000 1.165 336 G CA -0.373 44.638 45.100 -0.148 0.000 0.776 336 G HN 0.194 nan 8.290 nan 0.000 0.541 337 Y N 0.465 120.608 120.300 -0.262 0.000 2.379 337 Y HA 0.243 4.792 4.550 -0.002 0.000 0.337 337 Y C 1.166 176.884 175.900 -0.302 0.000 1.238 337 Y CA -0.917 56.934 58.100 -0.414 0.000 1.405 337 Y CB 0.341 38.383 38.460 -0.696 0.000 1.310 337 Y HN 0.370 nan 8.280 nan 0.000 0.569 338 H N 0.744 119.872 119.070 0.097 0.000 2.880 338 H HA -0.174 4.381 4.556 -0.002 0.000 0.304 338 H C 0.776 176.104 175.328 -0.000 0.000 1.259 338 H CA 0.765 56.842 56.048 0.048 0.000 1.153 338 H CB -1.774 28.020 29.762 0.055 0.000 1.395 338 H HN 0.698 nan 8.280 nan 0.000 0.420 339 I N -1.245 119.354 120.570 0.049 0.000 2.296 339 I HA -0.083 4.086 4.170 -0.002 0.000 0.242 339 I C 0.645 176.653 176.117 -0.181 0.000 1.087 339 I CA 1.105 62.331 61.300 -0.124 0.000 1.393 339 I CB 0.080 37.947 38.000 -0.222 0.000 1.093 339 I HN -0.003 nan 8.210 nan 0.000 0.421 340 Y N -0.306 120.108 120.300 0.190 0.000 2.549 340 Y HA 0.437 4.986 4.550 -0.002 0.000 0.339 340 Y C 0.313 176.278 175.900 0.108 0.000 1.053 340 Y CA -1.386 56.783 58.100 0.116 0.000 1.105 340 Y CB 1.481 39.985 38.460 0.073 0.000 1.258 340 Y HN -0.212 nan 8.280 nan 0.000 0.478 341 S N 0.452 116.294 115.700 0.237 0.000 2.525 341 S HA 0.477 4.945 4.470 -0.002 0.000 0.290 341 S C 0.057 174.718 174.600 0.103 0.000 1.152 341 S CA -0.010 58.273 58.200 0.139 0.000 1.072 341 S CB 0.293 63.546 63.200 0.088 0.000 1.027 341 S HN 0.825 nan 8.310 nan 0.000 0.500 342 S N 1.920 117.669 115.700 0.082 0.000 3.521 342 S HA -0.122 4.347 4.470 -0.002 0.000 0.328 342 S C -0.489 174.139 174.600 0.045 0.000 1.165 342 S CA 1.230 59.461 58.200 0.051 0.000 0.941 342 S CB -1.733 61.484 63.200 0.029 0.000 0.951 342 S HN 0.852 nan 8.310 nan 0.000 0.539 343 D N 1.153 121.601 120.400 0.080 0.000 2.384 343 D HA 0.588 5.227 4.640 -0.002 0.000 0.250 343 D C -2.054 174.294 176.300 0.081 0.000 1.029 343 D CA -1.447 52.585 54.000 0.054 0.000 0.990 343 D CB 0.491 41.319 40.800 0.046 0.000 1.175 343 D HN 0.016 nan 8.370 nan 0.000 0.532 344 P HA 0.177 nan 4.420 nan 0.000 0.270 344 P C -2.333 175.076 177.300 0.181 0.000 1.223 344 P CA -0.819 62.331 63.100 0.083 0.000 0.785 344 P CB -0.605 31.126 31.700 0.052 0.000 0.923 345 P HA 0.129 nan 4.420 nan 0.000 0.270 345 P C -0.772 176.721 177.300 0.320 0.000 1.227 345 P CA 0.460 63.647 63.100 0.146 0.000 0.788 345 P CB 0.237 31.955 31.700 0.030 0.000 0.926 346 F N -3.254 116.715 119.950 0.032 0.000 2.858 346 F HA 0.558 5.084 4.527 -0.002 0.000 0.319 346 F C -1.070 174.769 175.800 0.066 0.000 1.166 346 F CA -1.262 56.767 58.000 0.049 0.000 0.899 346 F CB 0.682 39.722 39.000 0.067 0.000 1.332 346 F HN 0.200 nan 8.300 nan 0.000 0.461 347 E N 0.700 120.963 120.200 0.105 0.000 2.227 347 E HA 0.731 5.080 4.350 -0.002 0.000 0.268 347 E C -1.478 175.146 176.600 0.039 0.000 0.990 347 E CA -1.261 55.139 56.400 0.001 0.000 0.856 347 E CB 2.686 32.416 29.700 0.049 0.000 1.159 347 E HN 0.476 nan 8.360 nan 0.000 0.401 348 V N 1.970 121.901 119.914 0.030 0.000 2.709 348 V HA 0.333 4.452 4.120 -0.002 0.000 0.308 348 V C -0.240 175.938 176.094 0.140 0.000 1.062 348 V CA -0.842 61.512 62.300 0.091 0.000 0.901 348 V CB 1.902 33.742 31.823 0.030 0.000 1.003 348 V HN 0.581 nan 8.190 nan 0.000 0.425 349 R N 1.959 122.529 120.500 0.117 0.000 2.441 349 R HA 0.599 4.938 4.340 -0.002 0.000 0.284 349 R C 0.444 176.842 176.300 0.162 0.000 1.070 349 R CA 0.360 56.517 56.100 0.095 0.000 1.047 349 R CB 1.106 31.432 30.300 0.044 0.000 1.016 349 R HN 0.938 nan 8.270 nan 0.000 0.477 350 G N 0.973 109.882 108.800 0.182 0.000 2.890 350 G HA2 0.380 4.339 3.960 -0.002 0.000 0.189 350 G HA3 0.380 4.339 3.960 -0.002 0.000 0.189 350 G C 0.450 175.439 174.900 0.149 0.000 1.342 350 G CA 0.021 45.283 45.100 0.269 0.000 1.026 350 G HN 0.705 nan 8.290 nan 0.000 0.579 351 A N -0.534 122.381 122.820 0.158 0.000 2.024 351 A HA 0.076 4.395 4.320 -0.002 0.000 0.220 351 A C 1.105 178.746 177.584 0.095 0.000 1.164 351 A CA 2.209 54.311 52.037 0.109 0.000 0.643 351 A CB -0.831 18.233 19.000 0.107 0.000 0.806 351 A HN 0.927 nan 8.150 nan 0.000 0.451 352 N N -3.118 115.647 118.700 0.108 0.000 2.853 352 N HA 0.244 4.983 4.740 -0.002 0.000 0.258 352 N C 0.144 175.659 175.510 0.009 0.000 1.444 352 N CA -0.167 52.943 53.050 0.100 0.000 0.837 352 N CB 0.153 38.792 38.487 0.253 0.000 1.489 352 N HN 0.168 nan 8.380 nan 0.000 0.529 353 Q N -0.908 118.751 119.800 -0.236 0.000 2.364 353 Q HA -0.042 4.297 4.340 -0.002 0.000 0.207 353 Q C -0.209 175.510 176.000 -0.469 0.000 0.970 353 Q CA 0.943 56.466 55.803 -0.466 0.000 0.888 353 Q CB -0.114 28.171 28.738 -0.754 0.000 0.951 353 Q HN 0.711 nan 8.270 nan 0.000 0.469 354 W N 1.190 122.477 121.300 -0.021 0.000 3.256 354 W HA 0.328 4.987 4.660 -0.001 0.000 0.269 354 W C 0.107 176.581 176.519 -0.075 0.000 1.310 354 W CA -0.433 56.888 57.345 -0.040 0.000 1.673 354 W CB 0.315 29.754 29.460 -0.035 0.000 1.115 354 W HN 0.024 nan 8.180 nan 0.000 0.686 355 I N 1.869 122.487 120.570 0.080 0.000 2.301 355 I HA 0.129 4.298 4.170 -0.002 0.000 0.292 355 I C -0.030 175.991 176.117 -0.160 0.000 1.046 355 I CA 0.083 61.339 61.300 -0.074 0.000 1.282 355 I CB 0.422 38.394 38.000 -0.047 0.000 1.409 355 I HN -0.389 nan 8.210 nan 0.000 0.484 356 K N 6.296 126.546 120.400 -0.249 0.000 2.274 356 K HA 0.583 4.901 4.320 -0.002 0.000 0.262 356 K C -1.214 175.178 176.600 -0.348 0.000 0.961 356 K CA -0.474 55.696 56.287 -0.195 0.000 0.833 356 K CB 1.683 34.126 32.500 -0.096 0.000 1.102 356 K HN 0.248 nan 8.250 nan 0.000 0.436 357 F N 2.064 121.994 119.950 -0.034 0.000 2.467 357 F HA 0.312 4.838 4.527 -0.002 0.000 0.336 357 F C 0.501 176.258 175.800 -0.073 0.000 1.123 357 F CA -0.831 57.139 58.000 -0.051 0.000 0.964 357 F CB 1.556 40.517 39.000 -0.066 0.000 1.136 357 F HN 0.235 nan 8.300 nan 0.000 0.447 358 K N 1.762 122.247 120.400 0.143 0.000 2.382 358 K HA 0.288 4.606 4.320 -0.002 0.000 0.275 358 K C -0.327 176.315 176.600 0.069 0.000 1.009 358 K CA 0.103 56.429 56.287 0.066 0.000 0.970 358 K CB 0.866 33.434 32.500 0.113 0.000 0.934 358 K HN 0.621 nan 8.250 nan 0.000 0.479 359 S N 3.551 119.111 115.700 -0.233 0.000 2.659 359 S HA 0.405 4.874 4.470 -0.002 0.000 0.312 359 S C -1.052 173.302 174.600 -0.411 0.000 1.114 359 S CA -0.829 57.150 58.200 -0.368 0.000 1.063 359 S CB 0.696 63.298 63.200 -0.996 0.000 0.996 359 S HN 0.413 nan 8.310 nan 0.000 0.478 360 V N 2.777 122.359 119.914 -0.553 0.000 2.628 360 V HA 0.746 4.864 4.120 -0.002 0.000 0.306 360 V C 0.536 176.429 176.094 -0.334 0.000 1.045 360 V CA -0.739 61.279 62.300 -0.470 0.000 0.905 360 V CB 1.220 32.660 31.823 -0.638 0.000 0.997 360 V HN 0.749 nan 8.190 nan 0.000 0.436 361 S N 0.000 115.662 115.700 -0.063 0.000 2.498 361 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 361 S CA 0.000 58.255 58.200 0.092 0.000 1.107 361 S CB 0.000 63.272 63.200 0.121 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517