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 1n6q_1_H DATA FIRST_RESID 1 DATA SEQUENCE QITLKESGPG IVQPSQPFRL TcTFSGFSLS TSGIGVTWIR QPSGKGLEWL DATA SEQUENCE ATIWWDDDNR YNPSLKSRLT VSKDTSNNQA FLNMMTVETA DTAIYYcAQS DATA SEQUENCE AITSVTDSAM DHWGQGTSVT VSSAKTTPPS VYPLAPGSAA QTNSMVTLGc DATA SEQUENCE LVKGYFPEPV TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS DATA SEQUENCE ETVTcNVAHP ASSTKVDKKI VPADC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.044 176.000 0.073 0.000 1.003 1 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 1 Q CB 0.000 28.765 28.738 0.044 0.000 1.108 2 I N 2.591 123.218 120.570 0.095 0.000 2.519 2 I HA 0.298 4.468 4.170 0.000 0.000 0.287 2 I C 0.023 176.228 176.117 0.147 0.000 1.047 2 I CA 0.537 61.966 61.300 0.214 0.000 1.381 2 I CB 1.538 39.772 38.000 0.389 0.000 1.417 2 I HN 0.084 nan 8.210 nan 0.000 0.540 3 T N 3.911 118.593 114.554 0.214 0.000 2.886 3 T HA 0.680 5.030 4.350 0.000 0.000 0.330 3 T C -0.956 173.866 174.700 0.204 0.000 1.488 3 T CA -0.907 61.287 62.100 0.157 0.000 1.054 3 T CB 1.572 70.493 68.868 0.088 0.000 1.348 3 T HN 0.239 nan 8.240 nan 0.000 0.489 4 L N 0.775 122.098 121.223 0.167 0.000 2.409 4 L HA 0.796 5.136 4.340 0.000 0.000 0.262 4 L C -0.508 176.419 176.870 0.095 0.000 0.992 4 L CA -0.778 54.154 54.840 0.153 0.000 0.817 4 L CB 2.396 44.538 42.059 0.138 0.000 1.350 4 L HN 0.806 nan 8.230 nan 0.000 0.411 5 K N 1.594 122.031 120.400 0.062 0.000 2.578 5 K HA 0.509 4.829 4.320 0.000 0.000 0.250 5 K C -1.236 175.402 176.600 0.064 0.000 0.955 5 K CA -0.623 55.696 56.287 0.054 0.000 0.825 5 K CB 1.585 34.101 32.500 0.027 0.000 1.151 5 K HN 0.566 nan 8.250 nan 0.000 0.432 6 E N 1.196 121.457 120.200 0.101 0.000 2.338 6 E HA 0.207 4.557 4.350 0.000 0.000 0.272 6 E C -0.893 175.769 176.600 0.104 0.000 1.029 6 E CA 0.064 56.567 56.400 0.172 0.000 0.872 6 E CB 1.425 31.255 29.700 0.216 0.000 1.015 6 E HN 0.430 nan 8.360 nan 0.000 0.417 7 S N 0.690 116.454 115.700 0.107 0.000 2.566 7 S HA 0.936 5.406 4.470 0.000 0.000 0.298 7 S C -0.114 174.507 174.600 0.034 0.000 1.083 7 S CA -0.611 57.619 58.200 0.049 0.000 0.978 7 S CB 2.055 65.278 63.200 0.038 0.000 1.073 7 S HN 0.630 nan 8.310 nan 0.000 0.491 8 G N 0.734 109.532 108.800 -0.003 0.000 2.488 8 G HA2 0.607 4.567 3.960 0.000 0.000 0.301 8 G HA3 0.607 4.567 3.960 0.000 0.000 0.301 8 G C -2.788 172.080 174.900 -0.054 0.000 1.339 8 G CA -0.831 44.243 45.100 -0.044 0.000 0.803 8 G HN 0.505 nan 8.290 nan 0.000 0.482 9 P HA 0.191 nan 4.420 nan 0.000 0.267 9 P C 1.455 178.700 177.300 -0.092 0.000 1.289 9 P CA 1.233 64.294 63.100 -0.065 0.000 0.866 9 P CB 0.813 32.489 31.700 -0.040 0.000 1.309 10 G N 1.818 110.538 108.800 -0.133 0.000 3.246 10 G HA2 -0.336 3.624 3.960 0.000 0.000 0.227 10 G HA3 -0.336 3.624 3.960 0.000 0.000 0.227 10 G C 0.178 175.004 174.900 -0.124 0.000 1.291 10 G CA 0.582 45.608 45.100 -0.123 0.000 0.900 10 G HN 0.591 nan 8.290 nan 0.000 0.538 11 I N 0.106 120.621 120.570 -0.092 0.000 2.534 11 I HA 0.673 4.843 4.170 0.000 0.000 0.288 11 I C -0.859 175.249 176.117 -0.015 0.000 1.077 11 I CA -1.044 60.231 61.300 -0.040 0.000 1.051 11 I CB 2.057 40.052 38.000 -0.008 0.000 1.234 11 I HN 0.079 nan 8.210 nan 0.000 0.425 12 V N 6.394 126.305 119.914 -0.005 0.000 2.769 12 V HA 0.407 4.527 4.120 0.000 0.000 0.312 12 V C -0.338 175.792 176.094 0.060 0.000 1.061 12 V CA -0.716 61.600 62.300 0.026 0.000 0.931 12 V CB 2.039 33.878 31.823 0.026 0.000 1.010 12 V HN 0.680 nan 8.190 nan 0.000 0.433 13 Q N 3.048 122.883 119.800 0.058 0.000 2.286 13 Q HA 0.275 4.615 4.340 0.000 0.000 0.257 13 Q C -2.458 173.568 176.000 0.045 0.000 0.941 13 Q CA -1.750 54.081 55.803 0.048 0.000 0.912 13 Q CB 0.974 29.733 28.738 0.036 0.000 1.192 13 Q HN 0.410 nan 8.270 nan 0.000 0.410 14 P HA -0.126 nan 4.420 nan 0.000 0.257 14 P C -0.514 176.802 177.300 0.027 0.000 1.162 14 P CA 0.944 64.062 63.100 0.030 0.000 0.762 14 P CB 0.320 32.026 31.700 0.010 0.000 0.753 15 S N 0.461 116.182 115.700 0.035 0.000 3.867 15 S HA -0.131 4.339 4.470 0.000 0.000 0.334 15 S C -0.039 174.573 174.600 0.019 0.000 1.069 15 S CA 0.519 58.732 58.200 0.023 0.000 0.977 15 S CB -1.343 61.864 63.200 0.011 0.000 0.889 15 S HN 0.581 nan 8.310 nan 0.000 0.484 16 Q N 0.079 119.898 119.800 0.033 0.000 2.484 16 Q HA 0.581 4.921 4.340 0.000 0.000 0.285 16 Q C -2.720 173.302 176.000 0.036 0.000 1.097 16 Q CA -1.808 54.011 55.803 0.027 0.000 0.802 16 Q CB 2.482 31.241 28.738 0.036 0.000 1.444 16 Q HN 0.224 nan 8.270 nan 0.000 0.429 17 P HA 0.470 nan 4.420 nan 0.000 0.285 17 P C -1.161 176.165 177.300 0.042 0.000 1.269 17 P CA -0.347 62.730 63.100 -0.039 0.000 0.844 17 P CB 0.817 32.468 31.700 -0.081 0.000 1.094 18 F N -0.679 119.214 119.950 -0.095 0.000 2.613 18 F HA 0.764 5.291 4.527 0.000 0.000 0.314 18 F C -1.017 174.693 175.800 -0.151 0.000 1.075 18 F CA -1.570 56.358 58.000 -0.120 0.000 0.945 18 F CB 2.035 40.945 39.000 -0.149 0.000 1.310 18 F HN 0.275 nan 8.300 nan 0.000 0.467 19 R N 4.195 124.801 120.500 0.176 0.000 2.500 19 R HA 0.559 4.899 4.340 0.000 0.000 0.299 19 R C -1.971 174.379 176.300 0.082 0.000 1.038 19 R CA -0.580 55.533 56.100 0.022 0.000 0.903 19 R CB 1.118 31.416 30.300 -0.003 0.000 1.177 19 R HN 0.934 nan 8.270 nan 0.000 0.455 20 L N 3.461 124.666 121.223 -0.031 0.000 2.349 20 L HA 0.424 4.764 4.340 0.000 0.000 0.275 20 L C -0.111 176.784 176.870 0.042 0.000 1.115 20 L CA -0.438 54.348 54.840 -0.091 0.000 0.820 20 L CB 1.669 43.468 42.059 -0.434 0.000 1.135 20 L HN 0.590 nan 8.230 nan 0.000 0.445 21 T N 1.402 116.044 114.554 0.146 0.000 2.815 21 T HA 0.171 4.521 4.350 0.000 0.000 0.289 21 T C -0.565 174.216 174.700 0.135 0.000 1.000 21 T CA -0.361 61.779 62.100 0.065 0.000 0.958 21 T CB 1.183 70.049 68.868 -0.005 0.000 0.944 21 T HN 0.649 nan 8.240 nan 0.000 0.442 22 c N 5.016 123.706 118.600 0.149 0.000 2.200 22 c HA 0.530 5.100 4.570 0.000 0.000 0.328 22 c C 0.610 174.634 174.090 -0.111 0.000 1.148 22 c CA -0.234 56.128 56.329 0.055 0.000 1.624 22 c CB -1.724 40.702 42.510 -0.139 0.000 2.167 22 c HN 0.897 nan 8.230 nan 0.000 0.484 23 T N 7.398 121.874 114.554 -0.131 0.000 2.743 23 T HA 0.565 4.915 4.350 0.000 0.000 0.293 23 T C -0.392 174.197 174.700 -0.185 0.000 0.945 23 T CA 0.074 62.009 62.100 -0.275 0.000 1.030 23 T CB 0.216 68.957 68.868 -0.212 0.000 0.912 23 T HN 0.634 nan 8.240 nan 0.000 0.483 24 F N 0.595 120.439 119.950 -0.177 0.000 2.654 24 F HA 0.919 5.446 4.527 0.000 0.000 0.334 24 F C -0.093 175.535 175.800 -0.287 0.000 1.078 24 F CA -1.570 56.302 58.000 -0.214 0.000 0.986 24 F CB 1.344 40.163 39.000 -0.302 0.000 1.362 24 F HN 0.465 nan 8.300 nan 0.000 0.498 25 S N -0.583 115.150 115.700 0.055 0.000 2.535 25 S HA 0.602 5.072 4.470 0.000 0.000 0.272 25 S C -0.202 174.412 174.600 0.024 0.000 1.149 25 S CA -0.039 58.149 58.200 -0.020 0.000 0.888 25 S CB 1.119 64.304 63.200 -0.025 0.000 1.110 25 S HN 2.474 nan 8.310 nan 0.000 0.463 26 G N 1.312 110.123 108.800 0.019 0.000 2.192 26 G HA2 0.066 4.026 3.960 0.000 0.000 0.193 26 G HA3 0.066 4.026 3.960 0.000 0.000 0.193 26 G C -0.185 174.874 174.900 0.265 0.000 0.999 26 G CA 0.298 45.487 45.100 0.149 0.000 0.659 26 G HN 2.101 nan 8.290 nan 0.000 0.503 27 F N -0.603 119.390 119.950 0.072 0.000 2.769 27 F HA 0.725 5.252 4.527 0.000 0.000 0.313 27 F C -0.340 175.483 175.800 0.039 0.000 1.146 27 F CA -0.802 57.195 58.000 -0.004 0.000 0.934 27 F CB 0.372 39.304 39.000 -0.113 0.000 1.283 27 F HN 0.702 nan 8.300 nan 0.000 0.443 28 S N 1.332 117.128 115.700 0.160 0.000 2.747 28 S HA 0.636 5.107 4.470 0.000 0.000 0.300 28 S C -0.300 174.418 174.600 0.196 0.000 1.121 28 S CA -0.860 57.426 58.200 0.144 0.000 0.995 28 S CB 1.795 65.077 63.200 0.137 0.000 1.113 28 S HN 1.002 nan 8.310 nan 0.000 0.547 29 L N 1.490 122.844 121.223 0.218 0.000 2.653 29 L HA 0.198 4.538 4.340 0.000 0.000 0.232 29 L C 1.131 178.160 176.870 0.265 0.000 1.169 29 L CA -0.011 54.964 54.840 0.224 0.000 0.951 29 L CB -0.360 41.861 42.059 0.270 0.000 1.181 29 L HN 0.815 nan 8.230 nan 0.000 0.460 30 S N -1.797 114.033 115.700 0.216 0.000 2.527 30 S HA -0.015 4.455 4.470 0.000 0.000 0.225 30 S C 0.865 175.554 174.600 0.148 0.000 1.046 30 S CA 0.253 58.585 58.200 0.220 0.000 0.929 30 S CB -0.060 63.237 63.200 0.162 0.000 0.851 30 S HN 0.530 nan 8.310 nan 0.000 0.565 31 T N 2.598 117.189 114.554 0.062 0.000 2.656 31 T HA 0.027 4.377 4.350 0.000 0.000 0.263 31 T C 1.066 175.602 174.700 -0.273 0.000 1.017 31 T CA 0.515 62.584 62.100 -0.053 0.000 1.216 31 T CB 0.141 68.987 68.868 -0.036 0.000 0.989 31 T HN 0.186 nan 8.240 nan 0.000 0.507 32 S N 4.213 119.676 115.700 -0.395 0.000 2.472 32 S HA -0.287 4.183 4.470 0.000 0.000 0.292 32 S C 2.419 176.080 174.600 -1.565 0.000 1.175 32 S CA 2.467 60.109 58.200 -0.931 0.000 1.249 32 S CB -1.269 61.684 63.200 -0.411 0.000 1.208 32 S HN 1.082 nan 8.310 nan 0.000 0.442 33 G N 1.056 109.372 108.800 -0.808 0.000 2.432 33 G HA2 0.023 3.983 3.960 0.000 0.000 0.219 33 G HA3 0.023 3.983 3.960 0.000 0.000 0.219 33 G C 0.641 175.275 174.900 -0.443 0.000 1.135 33 G CA 0.774 45.481 45.100 -0.654 0.000 0.767 33 G HN 0.527 nan 8.290 nan 0.000 0.550 34 I N 0.910 121.267 120.570 -0.356 0.000 3.205 34 I HA 0.403 4.573 4.170 0.000 0.000 0.287 34 I C 0.958 177.124 176.117 0.082 0.000 1.266 34 I CA 1.169 62.368 61.300 -0.167 0.000 1.378 34 I CB 0.562 38.468 38.000 -0.157 0.000 1.347 34 I HN 0.226 nan 8.210 nan 0.000 0.603 35 G N 2.682 111.362 108.800 -0.199 0.000 2.404 35 G HA2 0.484 4.444 3.960 0.000 0.000 0.298 35 G HA3 0.484 4.444 3.960 0.000 0.000 0.298 35 G C -1.993 172.587 174.900 -0.535 0.000 1.577 35 G CA -0.709 44.162 45.100 -0.383 0.000 0.847 35 G HN 0.419 nan 8.290 nan 0.000 0.598 36 V N 0.773 120.411 119.914 -0.459 0.000 2.483 36 V HA 0.788 4.908 4.120 0.000 0.000 0.295 36 V C 0.290 176.072 176.094 -0.520 0.000 1.035 36 V CA -0.361 61.653 62.300 -0.478 0.000 0.896 36 V CB 1.877 33.475 31.823 -0.376 0.000 0.986 36 V HN 0.899 nan 8.190 nan 0.000 0.447 37 T N 2.965 117.192 114.554 -0.546 0.000 2.912 37 T HA 0.517 4.867 4.350 0.000 0.000 0.288 37 T C -1.193 173.235 174.700 -0.454 0.000 1.030 37 T CA -0.298 61.571 62.100 -0.384 0.000 1.020 37 T CB 1.312 70.037 68.868 -0.238 0.000 1.056 37 T HN 0.609 nan 8.240 nan 0.000 0.480 38 W N 2.626 123.787 121.300 -0.231 0.000 2.424 38 W HA 0.559 5.219 4.660 0.000 0.000 0.318 38 W C -0.618 175.828 176.519 -0.122 0.000 1.016 38 W CA -0.795 56.468 57.345 -0.135 0.000 1.268 38 W CB 0.878 30.284 29.460 -0.090 0.000 1.297 38 W HN 0.298 nan 8.180 nan 0.000 0.428 39 I N 3.155 123.859 120.570 0.223 0.000 2.577 39 I HA 0.524 4.694 4.170 0.000 0.000 0.305 39 I C 0.174 176.461 176.117 0.283 0.000 0.986 39 I CA -1.237 60.203 61.300 0.234 0.000 1.189 39 I CB 1.523 39.689 38.000 0.276 0.000 1.355 39 I HN 0.429 nan 8.210 nan 0.000 0.476 40 R N 2.860 123.439 120.500 0.132 0.000 2.803 40 R HA 0.552 4.892 4.340 0.000 0.000 0.276 40 R C -1.143 175.185 176.300 0.046 0.000 0.978 40 R CA -0.623 55.411 56.100 -0.110 0.000 0.939 40 R CB 2.029 32.166 30.300 -0.272 0.000 1.179 40 R HN 0.744 nan 8.270 nan 0.000 0.472 41 Q N 3.760 123.562 119.800 0.004 0.000 2.526 41 Q HA 0.370 4.710 4.340 0.000 0.000 0.238 41 Q C -2.676 173.348 176.000 0.040 0.000 0.866 41 Q CA -1.848 54.012 55.803 0.095 0.000 0.801 41 Q CB 2.213 31.103 28.738 0.253 0.000 1.380 41 Q HN 0.352 nan 8.270 nan 0.000 0.446 42 P HA 0.040 nan 4.420 nan 0.000 0.272 42 P C -0.844 176.489 177.300 0.054 0.000 1.230 42 P CA -0.150 62.971 63.100 0.036 0.000 0.788 42 P CB 0.756 32.482 31.700 0.042 0.000 0.949 43 S N 1.198 116.933 115.700 0.059 0.000 2.811 43 S HA 0.213 4.683 4.470 0.000 0.000 0.325 43 S C 1.563 176.197 174.600 0.057 0.000 1.224 43 S CA 0.347 58.584 58.200 0.062 0.000 1.125 43 S CB -1.427 61.816 63.200 0.073 0.000 0.867 43 S HN 0.996 nan 8.310 nan 0.000 0.512 44 G N 2.824 111.657 108.800 0.054 0.000 2.284 44 G HA2 -0.299 3.661 3.960 0.000 0.000 0.261 44 G HA3 -0.299 3.661 3.960 0.000 0.000 0.261 44 G C 0.225 175.150 174.900 0.042 0.000 0.997 44 G CA 0.677 45.805 45.100 0.046 0.000 0.621 44 G HN 0.679 nan 8.290 nan 0.000 0.534 45 K N 0.440 120.867 120.400 0.046 0.000 2.362 45 K HA 0.557 4.877 4.320 0.000 0.000 0.245 45 K C 1.133 177.759 176.600 0.043 0.000 1.040 45 K CA -0.218 56.094 56.287 0.042 0.000 0.961 45 K CB 0.455 32.982 32.500 0.045 0.000 1.252 45 K HN 0.255 nan 8.250 nan 0.000 0.503 46 G N 0.124 108.949 108.800 0.041 0.000 2.522 46 G HA2 0.368 4.328 3.960 0.000 0.000 0.304 46 G HA3 0.368 4.328 3.960 0.000 0.000 0.304 46 G C -0.323 174.611 174.900 0.057 0.000 1.210 46 G CA -0.854 44.270 45.100 0.039 0.000 0.960 46 G HN 0.337 nan 8.290 nan 0.000 0.497 47 L N 0.120 121.377 121.223 0.056 0.000 2.490 47 L HA 0.259 4.599 4.340 0.000 0.000 0.274 47 L C 0.556 177.503 176.870 0.127 0.000 1.201 47 L CA 0.298 55.196 54.840 0.095 0.000 0.869 47 L CB 0.647 42.761 42.059 0.091 0.000 1.123 47 L HN 0.577 nan 8.230 nan 0.000 0.484 48 E N 2.233 122.525 120.200 0.153 0.000 2.266 48 E HA 0.209 4.559 4.350 0.000 0.000 0.268 48 E C -1.644 175.101 176.600 0.242 0.000 0.879 48 E CA -0.841 55.665 56.400 0.176 0.000 0.762 48 E CB 1.738 31.509 29.700 0.119 0.000 1.199 48 E HN 0.460 nan 8.360 nan 0.000 0.422 49 W N 5.611 126.965 121.300 0.089 0.000 2.313 49 W HA 0.336 4.996 4.660 0.000 0.000 0.328 49 W C -0.579 176.002 176.519 0.104 0.000 1.197 49 W CA -0.281 57.118 57.345 0.091 0.000 1.235 49 W CB 0.732 30.236 29.460 0.074 0.000 1.158 49 W HN 0.635 nan 8.180 nan 0.000 0.578 50 L N 3.586 124.344 121.223 -0.774 0.000 2.588 50 L HA 0.609 4.949 4.340 0.000 0.000 0.194 50 L C 0.617 176.732 176.870 -1.258 0.000 1.070 50 L CA 0.287 54.710 54.840 -0.695 0.000 0.852 50 L CB -0.308 41.613 42.059 -0.230 0.000 1.199 50 L HN 0.530 nan 8.230 nan 0.000 0.486 51 A N -0.871 121.139 122.820 -1.350 0.000 2.567 51 A HA 0.648 4.968 4.320 0.000 0.000 0.291 51 A C -1.230 176.106 177.584 -0.414 0.000 1.048 51 A CA -0.334 51.081 52.037 -1.037 0.000 0.661 51 A CB 1.233 19.767 19.000 -0.777 0.000 1.288 51 A HN -0.077 nan 8.150 nan 0.000 0.424 52 T N 1.376 115.865 114.554 -0.107 0.000 2.928 52 T HA 0.546 4.896 4.350 0.000 0.000 0.296 52 T C -0.792 173.758 174.700 -0.250 0.000 1.000 52 T CA -0.077 61.939 62.100 -0.140 0.000 0.989 52 T CB 1.136 70.002 68.868 -0.004 0.000 1.005 52 T HN 0.822 nan 8.240 nan 0.000 0.442 53 I N 3.555 123.946 120.570 -0.298 0.000 2.307 53 I HA 0.504 4.674 4.170 0.000 0.000 0.289 53 I C -0.971 175.031 176.117 -0.192 0.000 1.021 53 I CA -0.723 60.499 61.300 -0.130 0.000 1.224 53 I CB 0.598 38.608 38.000 0.016 0.000 1.376 53 I HN 0.639 nan 8.210 nan 0.000 0.470 54 W N 6.461 127.818 121.300 0.095 0.000 2.260 54 W HA 0.288 4.948 4.660 0.000 0.000 0.366 54 W C 0.865 177.485 176.519 0.169 0.000 1.315 54 W CA -0.428 57.026 57.345 0.181 0.000 1.458 54 W CB 0.212 29.705 29.460 0.055 0.000 1.255 54 W HN 0.658 nan 8.180 nan 0.000 0.671 55 W N 0.411 121.900 121.300 0.315 0.000 2.425 55 W HA -0.145 4.515 4.660 0.000 0.000 0.277 55 W C 1.199 177.820 176.519 0.169 0.000 1.231 55 W CA 1.542 59.003 57.345 0.193 0.000 1.248 55 W CB -0.579 28.977 29.460 0.161 0.000 1.117 55 W HN 0.383 nan 8.180 nan 0.000 0.568 56 D N -1.075 118.775 120.400 -0.917 0.000 2.348 56 D HA -0.112 4.528 4.640 0.000 0.000 0.211 56 D C 0.514 176.650 176.300 -0.273 0.000 0.998 56 D CA 0.906 54.483 54.000 -0.705 0.000 0.873 56 D CB -0.494 39.708 40.800 -0.996 0.000 0.925 56 D HN 0.176 nan 8.370 nan 0.000 0.524 57 D N 0.038 120.366 120.400 -0.120 0.000 2.914 57 D HA -0.166 4.474 4.640 0.000 0.000 0.226 57 D C -0.585 175.736 176.300 0.034 0.000 1.112 57 D CA 0.724 54.736 54.000 0.020 0.000 0.778 57 D CB -1.499 39.317 40.800 0.027 0.000 1.095 57 D HN 0.428 nan 8.370 nan 0.000 0.436 58 D N 0.707 121.120 120.400 0.022 0.000 2.706 58 D HA 0.062 4.702 4.640 0.000 0.000 0.236 58 D C 0.097 176.533 176.300 0.227 0.000 1.231 58 D CA -0.159 53.865 54.000 0.040 0.000 0.828 58 D CB -0.371 40.352 40.800 -0.128 0.000 1.015 58 D HN 0.331 nan 8.370 nan 0.000 0.484 59 N N 1.140 120.006 118.700 0.277 0.000 2.151 59 N HA -0.096 4.644 4.740 0.000 0.000 0.265 59 N C -0.191 175.506 175.510 0.311 0.000 1.254 59 N CA 0.333 53.553 53.050 0.282 0.000 0.823 59 N CB 0.487 39.090 38.487 0.193 0.000 1.061 59 N HN 0.035 nan 8.380 nan 0.000 0.472 60 R N 1.972 122.642 120.500 0.283 0.000 2.534 60 R HA 0.350 4.690 4.340 0.000 0.000 0.301 60 R C -1.070 175.397 176.300 0.278 0.000 0.961 60 R CA -0.698 55.642 56.100 0.401 0.000 0.871 60 R CB 0.638 31.232 30.300 0.491 0.000 1.170 60 R HN 0.512 nan 8.270 nan 0.000 0.446 61 Y N 0.348 120.829 120.300 0.301 0.000 2.488 61 Y HA 0.281 4.831 4.550 0.000 0.000 0.325 61 Y C 1.031 177.077 175.900 0.243 0.000 1.204 61 Y CA -1.102 57.062 58.100 0.107 0.000 1.229 61 Y CB 0.960 39.446 38.460 0.042 0.000 1.274 61 Y HN 0.524 nan 8.280 nan 0.000 0.493 62 N N 1.985 120.739 118.700 0.089 0.000 2.452 62 N HA 0.126 4.866 4.740 0.000 0.000 0.266 62 N C -2.105 173.575 175.510 0.283 0.000 1.175 62 N CA -1.115 52.122 53.050 0.311 0.000 0.945 62 N CB 1.012 39.550 38.487 0.085 0.000 1.063 62 N HN 0.237 nan 8.380 nan 0.000 0.472 63 P HA -0.138 nan 4.420 nan 0.000 0.216 63 P C 0.610 177.991 177.300 0.135 0.000 1.153 63 P CA 1.213 64.428 63.100 0.191 0.000 0.858 63 P CB 0.202 32.004 31.700 0.170 0.000 0.789 64 S N -1.360 114.422 115.700 0.137 0.000 2.537 64 S HA -0.020 4.450 4.470 0.000 0.000 0.240 64 S C 1.251 175.900 174.600 0.081 0.000 0.981 64 S CA 0.981 59.241 58.200 0.100 0.000 0.948 64 S CB -0.594 62.668 63.200 0.104 0.000 0.759 64 S HN 0.148 nan 8.310 nan 0.000 0.531 65 L N -0.763 120.512 121.223 0.086 0.000 3.515 65 L HA 0.315 4.655 4.340 0.000 0.000 0.322 65 L C 1.525 178.423 176.870 0.047 0.000 1.225 65 L CA -0.101 54.775 54.840 0.060 0.000 1.104 65 L CB -0.034 42.062 42.059 0.061 0.000 1.506 65 L HN -0.023 nan 8.230 nan 0.000 0.624 66 K N 1.060 121.500 120.400 0.066 0.000 2.107 66 K HA -0.294 4.026 4.320 0.000 0.000 0.211 66 K C 2.171 178.710 176.600 -0.102 0.000 1.049 66 K CA 2.053 58.332 56.287 -0.014 0.000 0.927 66 K CB -0.083 32.400 32.500 -0.029 0.000 0.714 66 K HN 0.246 nan 8.250 nan 0.000 0.452 67 S N -0.194 115.473 115.700 -0.055 0.000 2.465 67 S HA -0.111 4.359 4.470 0.000 0.000 0.241 67 S C 1.561 176.120 174.600 -0.068 0.000 1.000 67 S CA 1.113 59.274 58.200 -0.064 0.000 0.964 67 S CB -0.066 63.115 63.200 -0.033 0.000 0.763 67 S HN 0.401 nan 8.310 nan 0.000 0.512 68 R N -0.945 119.520 120.500 -0.058 0.000 2.310 68 R HA 0.385 4.725 4.340 0.000 0.000 0.199 68 R C 0.283 176.529 176.300 -0.091 0.000 0.891 68 R CA -0.157 55.901 56.100 -0.070 0.000 1.060 68 R CB 0.096 30.366 30.300 -0.050 0.000 1.188 68 R HN 0.322 nan 8.270 nan 0.000 0.607 69 L N 1.502 122.699 121.223 -0.043 0.000 2.453 69 L HA 0.264 4.604 4.340 0.000 0.000 0.261 69 L C -0.242 176.665 176.870 0.062 0.000 1.179 69 L CA 0.389 55.236 54.840 0.012 0.000 0.813 69 L CB 1.256 43.410 42.059 0.158 0.000 1.110 69 L HN 0.002 nan 8.230 nan 0.000 0.466 70 T N 0.902 115.543 114.554 0.145 0.000 3.705 70 T HA 0.305 4.655 4.350 0.000 0.000 0.342 70 T C -0.778 174.034 174.700 0.187 0.000 1.043 70 T CA -0.438 61.786 62.100 0.206 0.000 1.071 70 T CB 1.662 70.534 68.868 0.006 0.000 1.124 70 T HN 0.151 nan 8.240 nan 0.000 0.467 71 V N 3.261 123.361 119.914 0.310 0.000 2.732 71 V HA 0.954 5.074 4.120 0.000 0.000 0.310 71 V C -0.013 176.199 176.094 0.197 0.000 1.053 71 V CA -0.296 62.105 62.300 0.169 0.000 0.957 71 V CB 2.039 33.878 31.823 0.027 0.000 1.018 71 V HN 1.162 nan 8.190 nan 0.000 0.452 72 S N 2.788 118.633 115.700 0.242 0.000 2.703 72 S HA 0.769 5.239 4.470 0.000 0.000 0.273 72 S C -1.138 173.695 174.600 0.388 0.000 1.178 72 S CA -1.178 57.167 58.200 0.242 0.000 0.838 72 S CB 2.211 65.491 63.200 0.132 0.000 1.178 72 S HN 0.850 nan 8.310 nan 0.000 0.494 73 K N -0.665 119.950 120.400 0.359 0.000 2.428 73 K HA 0.758 5.078 4.320 0.000 0.000 0.279 73 K C -2.023 174.825 176.600 0.413 0.000 1.041 73 K CA -0.824 55.726 56.287 0.439 0.000 0.887 73 K CB 1.237 33.917 32.500 0.301 0.000 1.535 73 K HN 0.514 nan 8.250 nan 0.000 0.417 74 D N 0.417 121.037 120.400 0.367 0.000 3.285 74 D HA 0.108 4.748 4.640 0.000 0.000 0.273 74 D C -0.152 176.244 176.300 0.159 0.000 1.295 74 D CA -0.159 53.994 54.000 0.256 0.000 0.762 74 D CB 0.593 41.598 40.800 0.341 0.000 1.379 74 D HN 0.607 nan 8.370 nan 0.000 0.612 75 T N -0.738 113.920 114.554 0.172 0.000 2.792 75 T HA -0.178 4.172 4.350 0.000 0.000 0.268 75 T C 1.823 176.583 174.700 0.101 0.000 1.059 75 T CA 1.650 63.851 62.100 0.169 0.000 1.136 75 T CB 0.114 69.089 68.868 0.179 0.000 0.846 75 T HN 0.161 nan 8.240 nan 0.000 0.489 76 S N 1.522 117.265 115.700 0.072 0.000 2.383 76 S HA -0.037 4.433 4.470 0.000 0.000 0.227 76 S C 1.840 176.434 174.600 -0.010 0.000 1.026 76 S CA 0.783 59.005 58.200 0.037 0.000 0.981 76 S CB -0.223 63.000 63.200 0.038 0.000 0.818 76 S HN 0.505 nan 8.310 nan 0.000 0.472 77 N N 1.509 120.189 118.700 -0.032 0.000 2.336 77 N HA 0.163 4.903 4.740 0.000 0.000 0.189 77 N C -0.300 175.045 175.510 -0.275 0.000 1.113 77 N CA 0.033 53.020 53.050 -0.105 0.000 0.858 77 N CB -0.130 38.322 38.487 -0.058 0.000 0.970 77 N HN 0.170 nan 8.380 nan 0.000 0.471 78 N N 0.632 119.138 118.700 -0.323 0.000 2.776 78 N HA -0.177 4.563 4.740 0.000 0.000 0.249 78 N C -0.985 173.639 175.510 -1.476 0.000 1.111 78 N CA 0.713 53.217 53.050 -0.909 0.000 0.711 78 N CB -1.308 36.594 38.487 -0.975 0.000 1.065 78 N HN 0.532 nan 8.380 nan 0.000 0.556 79 Q N -0.164 119.256 119.800 -0.633 0.000 2.301 79 Q HA 0.833 5.173 4.340 0.000 0.000 0.267 79 Q C -0.408 175.404 176.000 -0.314 0.000 1.035 79 Q CA -0.762 54.681 55.803 -0.599 0.000 0.856 79 Q CB 2.302 30.666 28.738 -0.623 0.000 1.337 79 Q HN 0.270 nan 8.270 nan 0.000 0.450 80 A N 1.616 124.251 122.820 -0.309 0.000 2.398 80 A HA 0.781 5.101 4.320 0.000 0.000 0.301 80 A C -1.520 176.078 177.584 0.024 0.000 1.041 80 A CA -0.515 51.548 52.037 0.043 0.000 0.711 80 A CB 0.733 19.862 19.000 0.214 0.000 1.240 80 A HN 0.540 nan 8.150 nan 0.000 0.420 81 F N 0.973 121.124 119.950 0.334 0.000 2.594 81 F HA 0.835 5.362 4.527 0.000 0.000 0.335 81 F C -0.323 175.550 175.800 0.123 0.000 1.058 81 F CA -1.523 56.632 58.000 0.259 0.000 0.981 81 F CB 1.750 40.800 39.000 0.085 0.000 1.289 81 F HN 0.424 nan 8.300 nan 0.000 0.490 82 L N 2.040 123.221 121.223 -0.071 0.000 2.476 82 L HA 0.616 4.956 4.340 0.000 0.000 0.269 82 L C -1.837 174.809 176.870 -0.374 0.000 0.965 82 L CA -0.735 53.844 54.840 -0.434 0.000 0.845 82 L CB 1.435 42.678 42.059 -1.359 0.000 1.259 82 L HN 0.575 nan 8.230 nan 0.000 0.403 83 N N 4.984 123.513 118.700 -0.286 0.000 2.372 83 N HA 0.758 5.498 4.740 0.000 0.000 0.291 83 N C -1.009 174.229 175.510 -0.453 0.000 1.024 83 N CA -0.331 52.507 53.050 -0.353 0.000 0.873 83 N CB 1.974 40.333 38.487 -0.214 0.000 1.206 83 N HN 0.791 nan 8.380 nan 0.000 0.486 84 M N 2.504 121.657 119.600 -0.745 0.000 2.383 84 M HA 0.557 5.037 4.480 0.000 0.000 0.325 84 M C -1.582 174.457 176.300 -0.435 0.000 1.092 84 M CA -0.565 54.343 55.300 -0.653 0.000 0.961 84 M CB 1.002 32.971 32.600 -1.052 0.000 1.672 84 M HN 0.284 nan 8.290 nan 0.000 0.438 85 M N 2.404 121.863 119.600 -0.235 0.000 2.537 85 M HA 0.398 4.878 4.480 0.000 0.000 0.324 85 M C 0.006 176.257 176.300 -0.081 0.000 1.187 85 M CA -0.380 54.835 55.300 -0.142 0.000 0.993 85 M CB 0.687 33.222 32.600 -0.107 0.000 1.666 85 M HN 0.864 nan 8.290 nan 0.000 0.461 86 T N 0.904 115.431 114.554 -0.045 0.000 3.110 86 T HA -0.030 4.320 4.350 0.000 0.000 0.445 86 T C 0.123 174.832 174.700 0.016 0.000 0.772 86 T CA 0.369 62.463 62.100 -0.010 0.000 2.271 86 T CB -2.130 66.730 68.868 -0.013 0.000 1.657 86 T HN 0.698 nan 8.240 nan 0.000 0.594 87 V N 0.025 119.970 119.914 0.051 0.000 2.583 87 V HA 0.685 4.805 4.120 0.000 0.000 0.287 87 V C 0.580 176.727 176.094 0.090 0.000 1.051 87 V CA -0.875 61.491 62.300 0.110 0.000 1.010 87 V CB 1.469 33.429 31.823 0.230 0.000 0.988 87 V HN 0.669 nan 8.190 nan 0.000 0.478 88 E N 2.595 122.850 120.200 0.090 0.000 2.264 88 E HA 0.294 4.644 4.350 0.000 0.000 0.260 88 E C 0.963 177.608 176.600 0.075 0.000 0.961 88 E CA 0.072 56.512 56.400 0.066 0.000 0.834 88 E CB 1.602 31.333 29.700 0.051 0.000 1.230 88 E HN 0.791 nan 8.360 nan 0.000 0.412 89 T N -1.008 113.577 114.554 0.052 0.000 2.680 89 T HA -0.277 4.073 4.350 0.000 0.000 0.268 89 T C 1.959 176.700 174.700 0.068 0.000 1.033 89 T CA 1.908 64.038 62.100 0.050 0.000 1.152 89 T CB -0.727 68.156 68.868 0.024 0.000 0.859 89 T HN 0.572 nan 8.240 nan 0.000 0.452 90 A N 2.019 124.879 122.820 0.067 0.000 2.076 90 A HA -0.112 4.208 4.320 0.000 0.000 0.220 90 A C 2.042 179.690 177.584 0.106 0.000 1.160 90 A CA 1.631 53.714 52.037 0.075 0.000 0.653 90 A CB -0.680 18.359 19.000 0.066 0.000 0.801 90 A HN 0.577 nan 8.150 nan 0.000 0.455 91 D N 0.018 120.501 120.400 0.139 0.000 2.363 91 D HA -0.008 4.632 4.640 0.000 0.000 0.226 91 D C 0.089 176.530 176.300 0.235 0.000 1.020 91 D CA 0.565 54.697 54.000 0.220 0.000 0.892 91 D CB -0.294 40.678 40.800 0.287 0.000 0.900 91 D HN 0.274 nan 8.370 nan 0.000 0.531 92 T N 1.386 116.029 114.554 0.149 0.000 2.817 92 T HA 0.441 4.791 4.350 0.000 0.000 0.295 92 T C 0.319 175.094 174.700 0.125 0.000 0.958 92 T CA -0.044 62.134 62.100 0.130 0.000 1.157 92 T CB 1.114 70.045 68.868 0.105 0.000 0.898 92 T HN 0.162 nan 8.240 nan 0.000 0.536 93 A N 3.539 126.449 122.820 0.150 0.000 2.456 93 A HA 0.628 4.948 4.320 0.000 0.000 0.294 93 A C -1.629 175.982 177.584 0.045 0.000 1.057 93 A CA -0.911 51.146 52.037 0.033 0.000 0.623 93 A CB 0.598 19.522 19.000 -0.127 0.000 1.338 93 A HN 0.686 nan 8.150 nan 0.000 0.464 94 I N 1.017 121.559 120.570 -0.047 0.000 2.336 94 I HA 0.420 4.590 4.170 0.000 0.000 0.292 94 I C -1.291 174.714 176.117 -0.187 0.000 0.991 94 I CA -0.280 60.986 61.300 -0.058 0.000 1.227 94 I CB 1.052 38.993 38.000 -0.097 0.000 1.366 94 I HN 0.536 nan 8.210 nan 0.000 0.466 95 Y N 6.151 126.376 120.300 -0.124 0.000 2.328 95 Y HA 0.438 4.988 4.550 0.000 0.000 0.337 95 Y C -0.564 175.339 175.900 0.004 0.000 1.008 95 Y CA -0.433 57.698 58.100 0.053 0.000 1.129 95 Y CB 0.731 39.260 38.460 0.115 0.000 1.185 95 Y HN 0.324 nan 8.280 nan 0.000 0.476 96 Y N 1.529 122.061 120.300 0.387 0.000 2.487 96 Y HA 0.589 5.139 4.550 0.000 0.000 0.337 96 Y C -0.019 175.975 175.900 0.157 0.000 1.076 96 Y CA -1.559 56.719 58.100 0.296 0.000 1.115 96 Y CB 1.481 40.144 38.460 0.338 0.000 1.235 96 Y HN 0.680 nan 8.280 nan 0.000 0.468 97 c N 0.714 119.307 118.600 -0.012 0.000 2.369 97 c HA 1.008 5.578 4.570 0.000 0.000 0.322 97 c C -0.283 173.527 174.090 -0.467 0.000 1.258 97 c CA -0.763 55.166 56.329 -0.667 0.000 1.487 97 c CB -0.065 41.636 42.510 -1.347 0.000 2.165 97 c HN 1.027 nan 8.230 nan 0.000 0.483 98 A N 3.397 125.830 122.820 -0.644 0.000 2.413 98 A HA 0.748 5.068 4.320 0.000 0.000 0.307 98 A C -0.665 176.582 177.584 -0.562 0.000 1.087 98 A CA -0.347 51.277 52.037 -0.687 0.000 0.750 98 A CB 1.383 19.567 19.000 -1.360 0.000 1.296 98 A HN 0.951 nan 8.150 nan 0.000 0.423 99 Q N 1.496 121.017 119.800 -0.466 0.000 2.361 99 Q HA 0.320 4.660 4.340 0.000 0.000 0.250 99 Q C -0.580 175.081 176.000 -0.565 0.000 1.023 99 Q CA 0.109 55.568 55.803 -0.574 0.000 0.915 99 Q CB 0.816 29.120 28.738 -0.723 0.000 1.238 99 Q HN 0.692 nan 8.270 nan 0.000 0.451 100 S N 2.711 118.090 115.700 -0.535 0.000 2.508 100 S HA 0.794 5.264 4.470 0.000 0.000 0.284 100 S C -1.128 173.261 174.600 -0.352 0.000 1.192 100 S CA -0.252 57.699 58.200 -0.414 0.000 1.070 100 S CB 0.968 63.913 63.200 -0.424 0.000 1.004 100 S HN 0.655 nan 8.310 nan 0.000 0.493 101 A N 4.741 127.433 122.820 -0.213 0.000 2.486 101 A HA 0.684 5.004 4.320 0.000 0.000 0.300 101 A C -0.932 176.642 177.584 -0.017 0.000 1.048 101 A CA -0.676 51.278 52.037 -0.138 0.000 0.696 101 A CB 0.968 19.811 19.000 -0.262 0.000 1.278 101 A HN 0.824 nan 8.150 nan 0.000 0.405 102 I N 3.025 123.613 120.570 0.029 0.000 2.287 102 I HA 0.161 4.331 4.170 0.000 0.000 0.290 102 I C 1.063 177.129 176.117 -0.085 0.000 1.069 102 I CA -0.167 61.130 61.300 -0.005 0.000 1.237 102 I CB 1.375 39.361 38.000 -0.023 0.000 1.418 102 I HN 0.850 nan 8.210 nan 0.000 0.481 103 T N 2.991 117.502 114.554 -0.072 0.000 2.706 103 T HA -0.045 4.305 4.350 0.000 0.000 0.255 103 T C 0.925 175.583 174.700 -0.069 0.000 1.048 103 T CA 0.814 62.866 62.100 -0.080 0.000 1.153 103 T CB 0.152 68.980 68.868 -0.066 0.000 0.865 103 T HN 0.559 nan 8.240 nan 0.000 0.414 104 S N -0.978 114.691 115.700 -0.052 0.000 2.900 104 S HA 0.374 4.844 4.470 0.000 0.000 0.320 104 S C 1.281 175.857 174.600 -0.039 0.000 1.130 104 S CA -0.501 57.673 58.200 -0.044 0.000 0.863 104 S CB 1.080 64.259 63.200 -0.035 0.000 1.295 104 S HN 0.002 nan 8.310 nan 0.000 0.596 105 V N 1.700 121.594 119.914 -0.033 0.000 2.828 105 V HA -0.054 4.066 4.120 0.000 0.000 0.260 105 V C 1.947 178.024 176.094 -0.028 0.000 1.101 105 V CA 2.196 64.478 62.300 -0.029 0.000 1.123 105 V CB -1.594 30.215 31.823 -0.024 0.000 0.704 105 V HN 0.965 nan 8.190 nan 0.000 0.493 106 T N -4.329 110.209 114.554 -0.026 0.000 2.969 106 T HA 0.153 4.503 4.350 0.000 0.000 0.258 106 T C 0.226 174.914 174.700 -0.021 0.000 0.962 106 T CA -0.265 61.821 62.100 -0.023 0.000 0.903 106 T CB 0.202 69.058 68.868 -0.020 0.000 1.177 106 T HN 0.504 nan 8.240 nan 0.000 0.511 107 D N 2.215 122.601 120.400 -0.023 0.000 2.303 107 D HA 0.511 5.151 4.640 0.000 0.000 0.236 107 D C -1.019 175.272 176.300 -0.015 0.000 1.068 107 D CA -0.215 53.773 54.000 -0.020 0.000 0.830 107 D CB 1.980 42.765 40.800 -0.025 0.000 1.109 107 D HN 0.219 nan 8.370 nan 0.000 0.496 108 S N 0.844 116.544 115.700 0.001 0.000 2.677 108 S HA 0.661 5.131 4.470 0.000 0.000 0.283 108 S C -1.494 173.120 174.600 0.024 0.000 1.159 108 S CA -0.451 57.768 58.200 0.031 0.000 1.001 108 S CB 1.140 64.385 63.200 0.074 0.000 1.032 108 S HN 0.667 nan 8.310 nan 0.000 0.487 109 A N 4.677 127.498 122.820 0.001 0.000 2.606 109 A HA 0.730 5.050 4.320 0.000 0.000 0.293 109 A C -0.875 176.676 177.584 -0.056 0.000 1.082 109 A CA -0.811 51.223 52.037 -0.005 0.000 0.685 109 A CB 1.419 20.418 19.000 -0.002 0.000 1.284 109 A HN 0.791 nan 8.150 nan 0.000 0.408 110 M N 2.211 121.797 119.600 -0.022 0.000 2.725 110 M HA 0.154 4.634 4.480 0.000 0.000 0.322 110 M C -0.329 175.977 176.300 0.009 0.000 1.393 110 M CA -0.155 55.071 55.300 -0.123 0.000 1.452 110 M CB -0.190 32.304 32.600 -0.176 0.000 1.242 110 M HN 0.796 nan 8.290 nan 0.000 0.487 111 D N 0.348 120.649 120.400 -0.165 0.000 2.117 111 D HA -0.096 4.544 4.640 0.000 0.000 0.197 111 D C 0.148 176.486 176.300 0.064 0.000 0.987 111 D CA 1.588 55.473 54.000 -0.192 0.000 0.829 111 D CB 0.217 40.656 40.800 -0.602 0.000 0.961 111 D HN 0.460 nan 8.370 nan 0.000 0.460 112 H N -1.778 117.319 119.070 0.045 0.000 2.637 112 H HA 0.389 4.945 4.556 0.000 0.000 0.363 112 H C -0.786 174.641 175.328 0.164 0.000 1.131 112 H CA -1.024 55.117 56.048 0.155 0.000 1.183 112 H CB 0.494 30.284 29.762 0.047 0.000 1.637 112 H HN -0.027 nan 8.280 nan 0.000 0.531 113 W N 0.342 121.710 121.300 0.113 0.000 2.804 113 W HA 0.625 5.285 4.660 0.000 0.000 0.352 113 W C 0.949 177.539 176.519 0.118 0.000 1.153 113 W CA -0.628 56.769 57.345 0.087 0.000 1.119 113 W CB 0.750 30.246 29.460 0.060 0.000 1.448 113 W HN 0.719 nan 8.180 nan 0.000 0.600 114 G N -0.343 108.695 108.800 0.397 0.000 2.773 114 G HA2 0.356 4.316 3.960 0.000 0.000 0.186 114 G HA3 0.356 4.316 3.960 0.000 0.000 0.186 114 G C -0.107 175.004 174.900 0.352 0.000 1.411 114 G CA -0.293 44.975 45.100 0.279 0.000 1.054 114 G HN 0.488 nan 8.290 nan 0.000 0.579 115 Q N -1.113 118.830 119.800 0.239 0.000 2.245 115 Q HA 0.373 4.713 4.340 0.000 0.000 0.250 115 Q C 0.796 176.801 176.000 0.008 0.000 0.830 115 Q CA 0.275 56.197 55.803 0.198 0.000 0.950 115 Q CB 1.701 30.504 28.738 0.108 0.000 1.124 115 Q HN 1.064 nan 8.270 nan 0.000 0.502 116 G N 1.051 109.804 108.800 -0.079 0.000 2.707 116 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 116 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 116 G C -0.601 174.230 174.900 -0.116 0.000 1.315 116 G CA -0.513 44.389 45.100 -0.330 0.000 0.832 116 G HN 0.008 nan 8.290 nan 0.000 0.573 117 T N -0.164 114.359 114.554 -0.051 0.000 2.908 117 T HA 0.675 5.025 4.350 0.000 0.000 0.290 117 T C 0.033 174.733 174.700 0.000 0.000 1.034 117 T CA 0.192 62.285 62.100 -0.011 0.000 1.010 117 T CB 1.855 70.727 68.868 0.006 0.000 1.068 117 T HN 1.200 nan 8.240 nan 0.000 0.481 118 S N 1.963 117.646 115.700 -0.029 0.000 2.423 118 S HA 0.520 4.990 4.470 0.000 0.000 0.317 118 S C -0.535 174.030 174.600 -0.059 0.000 1.065 118 S CA -0.594 57.596 58.200 -0.015 0.000 1.111 118 S CB -0.208 62.974 63.200 -0.030 0.000 0.968 118 S HN 0.467 nan 8.310 nan 0.000 0.474 119 V N 5.722 125.606 119.914 -0.050 0.000 2.370 119 V HA 0.554 4.674 4.120 0.000 0.000 0.283 119 V C 0.374 176.421 176.094 -0.078 0.000 1.023 119 V CA -0.654 61.511 62.300 -0.224 0.000 0.857 119 V CB 1.440 32.862 31.823 -0.669 0.000 0.985 119 V HN 0.932 nan 8.190 nan 0.000 0.443 120 T N 1.862 116.377 114.554 -0.065 0.000 2.824 120 T HA 0.728 5.078 4.350 0.000 0.000 0.282 120 T C -0.748 173.983 174.700 0.051 0.000 0.993 120 T CA -0.731 61.392 62.100 0.039 0.000 0.967 120 T CB 1.655 70.583 68.868 0.100 0.000 0.960 120 T HN 0.252 nan 8.240 nan 0.000 0.441 121 V N 2.733 122.693 119.914 0.077 0.000 2.350 121 V HA 0.782 4.902 4.120 0.000 0.000 0.276 121 V C 0.169 176.311 176.094 0.081 0.000 1.028 121 V CA -0.494 61.851 62.300 0.075 0.000 0.860 121 V CB 0.629 32.496 31.823 0.073 0.000 0.990 121 V HN 1.139 nan 8.190 nan 0.000 0.453 122 S N 2.768 118.519 115.700 0.085 0.000 2.570 122 S HA 0.262 4.732 4.470 0.000 0.000 0.286 122 S C 0.476 175.051 174.600 -0.043 0.000 1.143 122 S CA 0.033 58.233 58.200 0.001 0.000 0.921 122 S CB 1.808 65.013 63.200 0.007 0.000 1.108 122 S HN 0.917 nan 8.310 nan 0.000 0.456 123 S N 2.628 118.259 115.700 -0.115 0.000 2.701 123 S HA 0.427 4.897 4.470 0.000 0.000 0.220 123 S C 0.876 175.353 174.600 -0.205 0.000 0.954 123 S CA 0.136 58.274 58.200 -0.103 0.000 0.936 123 S CB -0.217 62.935 63.200 -0.080 0.000 0.777 123 S HN 1.157 nan 8.310 nan 0.000 0.518 124 A N 1.777 124.316 122.820 -0.467 0.000 2.498 124 A HA 0.350 4.670 4.320 0.000 0.000 0.239 124 A C 0.327 177.651 177.584 -0.432 0.000 1.068 124 A CA -0.188 51.394 52.037 -0.758 0.000 0.766 124 A CB 0.163 18.115 19.000 -1.748 0.000 1.003 124 A HN 0.458 nan 8.150 nan 0.000 0.497 125 K N 1.358 121.652 120.400 -0.176 0.000 2.183 125 K HA 0.264 4.584 4.320 0.000 0.000 0.274 125 K C 0.131 176.876 176.600 0.241 0.000 1.009 125 K CA -0.196 56.130 56.287 0.065 0.000 0.888 125 K CB 0.861 33.376 32.500 0.026 0.000 1.078 125 K HN 0.731 nan 8.250 nan 0.000 0.459 126 T N 2.658 117.417 114.554 0.341 0.000 2.765 126 T HA -0.065 4.285 4.350 0.000 0.000 0.275 126 T C -0.533 174.326 174.700 0.266 0.000 1.007 126 T CA 0.666 62.971 62.100 0.342 0.000 1.175 126 T CB -0.359 68.612 68.868 0.171 0.000 0.993 126 T HN 0.737 nan 8.240 nan 0.000 0.510 127 T N 4.942 119.704 114.554 0.346 0.000 3.032 127 T HA 0.603 4.953 4.350 0.000 0.000 0.312 127 T C -3.142 171.765 174.700 0.345 0.000 1.078 127 T CA -1.651 60.608 62.100 0.264 0.000 1.028 127 T CB 2.270 71.248 68.868 0.183 0.000 1.091 127 T HN 0.317 nan 8.240 nan 0.000 0.457 128 P HA 0.348 nan 4.420 nan 0.000 0.272 128 P C -2.673 174.706 177.300 0.132 0.000 1.230 128 P CA -1.269 62.021 63.100 0.316 0.000 0.788 128 P CB -0.037 31.778 31.700 0.192 0.000 0.949 129 P HA 0.211 nan 4.420 nan 0.000 0.287 129 P C -0.721 176.506 177.300 -0.122 0.000 1.270 129 P CA -0.491 62.565 63.100 -0.074 0.000 0.844 129 P CB 0.942 32.456 31.700 -0.309 0.000 1.068 130 S N 0.793 116.391 115.700 -0.171 0.000 2.429 130 S HA 0.351 4.822 4.470 0.000 0.000 0.302 130 S C 0.117 174.349 174.600 -0.614 0.000 1.115 130 S CA -0.566 57.445 58.200 -0.316 0.000 1.095 130 S CB 0.500 63.552 63.200 -0.247 0.000 0.987 130 S HN 0.185 nan 8.310 nan 0.000 0.474 131 V N 4.594 124.184 119.914 -0.539 0.000 2.567 131 V HA 0.456 4.576 4.120 0.000 0.000 0.289 131 V C -1.119 174.641 176.094 -0.557 0.000 1.049 131 V CA -0.492 61.516 62.300 -0.486 0.000 0.969 131 V CB 0.482 32.156 31.823 -0.249 0.000 0.995 131 V HN 0.740 nan 8.190 nan 0.000 0.471 132 Y N 4.590 124.898 120.300 0.013 0.000 2.406 132 Y HA 0.540 5.090 4.550 0.000 0.000 0.340 132 Y C -2.312 173.617 175.900 0.049 0.000 0.975 132 Y CA -3.067 55.053 58.100 0.032 0.000 1.056 132 Y CB 2.079 40.562 38.460 0.037 0.000 1.210 132 Y HN 0.430 nan 8.280 nan 0.000 0.448 133 P HA 0.348 nan 4.420 nan 0.000 0.276 133 P C -0.917 176.472 177.300 0.148 0.000 1.252 133 P CA -0.306 62.897 63.100 0.172 0.000 0.802 133 P CB 1.739 33.531 31.700 0.152 0.000 1.035 134 L N 0.822 122.113 121.223 0.112 0.000 2.454 134 L HA 0.541 4.881 4.340 0.000 0.000 0.258 134 L C -0.067 176.802 176.870 -0.001 0.000 1.025 134 L CA -0.707 54.173 54.840 0.067 0.000 0.901 134 L CB 1.396 43.499 42.059 0.073 0.000 1.210 134 L HN 0.346 nan 8.230 nan 0.000 0.457 135 A N 3.967 126.811 122.820 0.040 0.000 2.271 135 A HA 0.866 5.186 4.320 0.000 0.000 0.317 135 A C -2.404 175.240 177.584 0.100 0.000 1.245 135 A CA -1.307 50.768 52.037 0.064 0.000 0.857 135 A CB 0.496 19.618 19.000 0.204 0.000 1.175 135 A HN 0.385 nan 8.150 nan 0.000 0.512 136 P HA 0.519 nan 4.420 nan 0.000 0.271 136 P C 0.203 177.581 177.300 0.129 0.000 1.216 136 P CA 0.130 63.290 63.100 0.099 0.000 0.771 136 P CB 1.371 33.123 31.700 0.086 0.000 0.864 137 G N -0.792 108.059 108.800 0.085 0.000 2.660 137 G HA2 0.458 4.418 3.960 0.000 0.000 0.290 137 G HA3 0.458 4.418 3.960 0.000 0.000 0.290 137 G C -0.365 174.563 174.900 0.047 0.000 1.432 137 G CA -0.373 44.770 45.100 0.071 0.000 0.807 137 G HN 0.342 nan 8.290 nan 0.000 0.485 138 S N -1.992 113.730 115.700 0.037 0.000 2.691 138 S HA -0.086 4.384 4.470 0.000 0.000 0.262 138 S C 0.556 175.171 174.600 0.025 0.000 1.284 138 S CA 1.702 59.918 58.200 0.026 0.000 1.372 138 S CB -1.497 61.717 63.200 0.024 0.000 1.693 138 S HN 2.588 nan 8.310 nan 0.000 0.647 139 A N -0.400 122.439 122.820 0.031 0.000 2.881 139 A HA 0.677 4.997 4.320 0.000 0.000 0.265 139 A C -0.317 177.292 177.584 0.042 0.000 1.297 139 A CA 0.406 52.461 52.037 0.030 0.000 0.989 139 A CB -0.201 18.814 19.000 0.025 0.000 1.421 139 A HN 1.447 nan 8.150 nan 0.000 0.688 140 A N 0.955 123.800 122.820 0.043 0.000 2.279 140 A HA 0.682 5.002 4.320 0.000 0.000 0.303 140 A C 0.476 178.087 177.584 0.044 0.000 1.108 140 A CA -0.575 51.494 52.037 0.054 0.000 0.830 140 A CB 0.103 19.128 19.000 0.041 0.000 1.106 140 A HN 0.958 nan 8.150 nan 0.000 0.493 141 Q N 0.530 120.364 119.800 0.057 0.000 2.658 141 Q HA 0.162 4.502 4.340 0.000 0.000 0.367 141 Q C -0.078 175.936 176.000 0.023 0.000 1.107 141 Q CA 0.920 56.752 55.803 0.049 0.000 1.128 141 Q CB -0.373 28.393 28.738 0.046 0.000 1.099 141 Q HN 0.624 nan 8.270 nan 0.000 0.418 142 T N 0.575 115.145 114.554 0.027 0.000 2.645 142 T HA 0.203 4.553 4.350 0.000 0.000 0.273 142 T C 0.858 175.567 174.700 0.016 0.000 0.960 142 T CA -0.902 61.208 62.100 0.015 0.000 1.051 142 T CB 0.742 69.619 68.868 0.015 0.000 1.366 142 T HN 0.568 nan 8.240 nan 0.000 0.536 143 N N 1.411 120.117 118.700 0.010 0.000 2.272 143 N HA -0.103 4.637 4.740 0.000 0.000 0.185 143 N C 1.644 177.162 175.510 0.013 0.000 1.014 143 N CA 1.221 54.276 53.050 0.009 0.000 0.870 143 N CB -0.490 38.001 38.487 0.005 0.000 0.975 143 N HN 0.606 nan 8.380 nan 0.000 0.433 144 S N 0.863 116.573 115.700 0.016 0.000 2.078 144 S HA 0.190 4.660 4.470 0.000 0.000 0.194 144 S C 0.737 175.349 174.600 0.020 0.000 1.346 144 S CA -0.196 58.014 58.200 0.015 0.000 1.309 144 S CB 0.133 63.340 63.200 0.013 0.000 0.721 144 S HN -0.012 nan 8.310 nan 0.000 0.396 145 M N 1.341 120.950 119.600 0.015 0.000 2.436 145 M HA 0.653 5.133 4.480 0.000 0.000 0.331 145 M C -0.955 175.355 176.300 0.016 0.000 1.135 145 M CA -0.678 54.627 55.300 0.010 0.000 0.987 145 M CB 1.323 33.915 32.600 -0.013 0.000 1.687 145 M HN 0.453 nan 8.290 nan 0.000 0.445 146 V N 2.041 121.968 119.914 0.023 0.000 2.628 146 V HA 0.561 4.681 4.120 0.000 0.000 0.306 146 V C -0.517 175.528 176.094 -0.082 0.000 1.045 146 V CA -0.168 62.144 62.300 0.021 0.000 0.905 146 V CB 2.326 34.234 31.823 0.142 0.000 0.997 146 V HN 0.979 nan 8.190 nan 0.000 0.436 147 T N 8.015 122.510 114.554 -0.099 0.000 2.744 147 T HA 0.513 4.863 4.350 0.000 0.000 0.291 147 T C -0.298 174.252 174.700 -0.251 0.000 0.957 147 T CA -0.110 61.892 62.100 -0.164 0.000 1.002 147 T CB 0.495 69.311 68.868 -0.087 0.000 0.919 147 T HN 0.473 nan 8.240 nan 0.000 0.468 148 L N 2.841 123.819 121.223 -0.408 0.000 2.309 148 L HA 0.725 5.065 4.340 0.000 0.000 0.282 148 L C 0.872 177.524 176.870 -0.365 0.000 1.036 148 L CA -0.676 53.862 54.840 -0.503 0.000 0.806 148 L CB 1.486 43.060 42.059 -0.807 0.000 1.220 148 L HN 0.734 nan 8.230 nan 0.000 0.429 149 G N 0.875 109.582 108.800 -0.154 0.000 2.568 149 G HA2 0.577 4.537 3.960 0.000 0.000 0.313 149 G HA3 0.577 4.537 3.960 0.000 0.000 0.313 149 G C -1.808 173.245 174.900 0.255 0.000 1.227 149 G CA -0.358 44.779 45.100 0.062 0.000 0.979 149 G HN 0.647 nan 8.290 nan 0.000 0.486 150 c N 0.786 119.595 118.600 0.349 0.000 2.701 150 c HA 0.690 5.260 4.570 0.000 0.000 0.336 150 c C -1.258 172.933 174.090 0.168 0.000 1.123 150 c CA -0.741 55.757 56.329 0.282 0.000 1.326 150 c CB 0.493 43.152 42.510 0.248 0.000 1.833 150 c HN 0.745 nan 8.230 nan 0.000 0.473 151 L N 6.442 127.737 121.223 0.121 0.000 2.313 151 L HA 0.797 5.137 4.340 0.000 0.000 0.283 151 L C -0.626 176.236 176.870 -0.012 0.000 1.013 151 L CA -0.045 54.857 54.840 0.104 0.000 0.816 151 L CB 1.911 44.083 42.059 0.188 0.000 1.236 151 L HN 0.575 nan 8.230 nan 0.000 0.419 152 V N 4.759 124.659 119.914 -0.024 0.000 2.326 152 V HA 0.547 4.667 4.120 0.000 0.000 0.281 152 V C -0.109 175.991 176.094 0.009 0.000 1.015 152 V CA -0.778 61.444 62.300 -0.130 0.000 0.823 152 V CB 0.862 32.527 31.823 -0.265 0.000 1.009 152 V HN 0.680 nan 8.190 nan 0.000 0.436 153 K N 3.190 123.594 120.400 0.006 0.000 2.259 153 K HA 0.627 4.947 4.320 0.000 0.000 0.252 153 K C 0.584 177.283 176.600 0.165 0.000 0.936 153 K CA 0.162 56.532 56.287 0.137 0.000 0.810 153 K CB 1.862 34.459 32.500 0.161 0.000 1.143 153 K HN 1.104 nan 8.250 nan 0.000 0.427 154 G N 4.139 113.065 108.800 0.210 0.000 2.351 154 G HA2 -0.279 3.681 3.960 0.000 0.000 0.297 154 G HA3 -0.279 3.681 3.960 0.000 0.000 0.297 154 G C -0.620 174.408 174.900 0.214 0.000 1.054 154 G CA 1.001 46.196 45.100 0.158 0.000 1.123 154 G HN 0.706 nan 8.290 nan 0.000 0.512 155 Y N -2.023 118.310 120.300 0.054 0.000 2.630 155 Y HA 0.893 5.443 4.550 0.000 0.000 0.337 155 Y C -0.485 175.570 175.900 0.259 0.000 1.051 155 Y CA -2.606 55.507 58.100 0.022 0.000 1.121 155 Y CB 1.713 39.999 38.460 -0.290 0.000 1.299 155 Y HN 0.500 nan 8.280 nan 0.000 0.498 156 F N 2.759 122.779 119.950 0.116 0.000 2.652 156 F HA 0.557 5.084 4.527 0.000 0.000 0.320 156 F C -3.170 172.846 175.800 0.360 0.000 1.115 156 F CA -1.838 56.265 58.000 0.173 0.000 1.053 156 F CB 2.280 41.328 39.000 0.080 0.000 1.297 156 F HN 0.445 nan 8.300 nan 0.000 0.471 157 P HA 0.323 nan 4.420 nan 0.000 0.319 157 P C -0.987 176.241 177.300 -0.120 0.000 1.291 157 P CA -0.375 62.286 63.100 -0.732 0.000 0.817 157 P CB 1.624 32.542 31.700 -1.303 0.000 1.349 158 E N 0.201 120.233 120.200 -0.281 0.000 2.442 158 E HA 0.128 4.478 4.350 0.000 0.000 0.260 158 E C -1.715 174.855 176.600 -0.050 0.000 1.148 158 E CA -0.548 55.722 56.400 -0.217 0.000 0.976 158 E CB -0.465 28.983 29.700 -0.420 0.000 0.967 158 E HN 0.454 nan 8.360 nan 0.000 0.454 159 P HA 0.359 nan 4.420 nan 0.000 0.310 159 P C -1.024 176.346 177.300 0.117 0.000 1.292 159 P CA -0.561 62.556 63.100 0.029 0.000 0.861 159 P CB 1.324 33.008 31.700 -0.026 0.000 1.337 160 V N -3.828 116.102 119.914 0.025 0.000 2.914 160 V HA 0.707 4.827 4.120 0.000 0.000 0.314 160 V C -0.430 175.610 176.094 -0.090 0.000 1.084 160 V CA -0.627 61.621 62.300 -0.086 0.000 0.963 160 V CB 1.377 32.990 31.823 -0.349 0.000 1.025 160 V HN 0.503 nan 8.190 nan 0.000 0.432 161 T N 2.235 116.727 114.554 -0.105 0.000 2.809 161 T HA 0.643 4.994 4.350 0.000 0.000 0.296 161 T C -0.507 174.100 174.700 -0.155 0.000 1.015 161 T CA -0.365 61.673 62.100 -0.104 0.000 0.954 161 T CB 1.207 70.027 68.868 -0.080 0.000 0.950 161 T HN 0.621 nan 8.240 nan 0.000 0.450 162 V N 4.581 124.393 119.914 -0.170 0.000 2.444 162 V HA 0.700 4.820 4.120 0.000 0.000 0.294 162 V C 0.226 176.158 176.094 -0.270 0.000 1.022 162 V CA -0.630 61.516 62.300 -0.257 0.000 0.850 162 V CB 1.782 33.445 31.823 -0.268 0.000 0.992 162 V HN 1.106 nan 8.190 nan 0.000 0.426 163 T N 0.523 114.861 114.554 -0.359 0.000 2.901 163 T HA 0.677 5.027 4.350 0.000 0.000 0.293 163 T C -1.271 173.141 174.700 -0.480 0.000 1.084 163 T CA -0.770 61.155 62.100 -0.291 0.000 1.008 163 T CB 1.748 70.534 68.868 -0.137 0.000 1.170 163 T HN 0.439 nan 8.240 nan 0.000 0.509 164 W N 1.146 122.415 121.300 -0.052 0.000 2.475 164 W HA 0.544 5.204 4.660 0.000 0.000 0.317 164 W C 0.109 176.605 176.519 -0.038 0.000 1.046 164 W CA -0.395 56.919 57.345 -0.052 0.000 1.215 164 W CB 0.865 30.286 29.460 -0.066 0.000 1.335 164 W HN 0.748 nan 8.180 nan 0.000 0.471 165 N N 2.236 121.065 118.700 0.214 0.000 2.714 165 N HA -0.223 4.517 4.740 0.000 0.000 0.253 165 N C 0.048 175.596 175.510 0.064 0.000 1.024 165 N CA 1.496 54.622 53.050 0.127 0.000 0.726 165 N CB -1.565 37.001 38.487 0.132 0.000 0.908 165 N HN 0.541 nan 8.380 nan 0.000 0.542 166 S N -1.445 114.265 115.700 0.017 0.000 3.410 166 S HA -0.163 4.307 4.470 0.000 0.000 0.369 166 S C 1.476 176.079 174.600 0.006 0.000 0.961 166 S CA 2.041 60.236 58.200 -0.008 0.000 1.248 166 S CB -1.397 61.799 63.200 -0.007 0.000 0.914 166 S HN 1.341 nan 8.310 nan 0.000 0.497 167 G N -0.721 108.090 108.800 0.019 0.000 2.299 167 G HA2 -0.369 3.591 3.960 0.000 0.000 0.237 167 G HA3 -0.369 3.591 3.960 0.000 0.000 0.237 167 G C 1.062 175.986 174.900 0.039 0.000 1.027 167 G CA 0.718 45.833 45.100 0.024 0.000 0.619 167 G HN 0.827 nan 8.290 nan 0.000 0.513 168 S N -0.218 115.509 115.700 0.044 0.000 2.369 168 S HA -0.050 4.420 4.470 0.000 0.000 0.225 168 S C 1.017 175.645 174.600 0.046 0.000 1.043 168 S CA 1.454 59.680 58.200 0.042 0.000 1.074 168 S CB -0.114 63.115 63.200 0.048 0.000 0.962 168 S HN 0.636 nan 8.310 nan 0.000 0.433 169 L N 2.033 123.301 121.223 0.074 0.000 2.260 169 L HA 0.356 4.696 4.340 0.000 0.000 0.289 169 L C 0.454 177.367 176.870 0.072 0.000 1.057 169 L CA 0.199 55.075 54.840 0.060 0.000 0.811 169 L CB 1.040 43.138 42.059 0.064 0.000 1.184 169 L HN 0.207 nan 8.230 nan 0.000 0.429 170 S N -0.223 115.491 115.700 0.023 0.000 3.088 170 S HA 0.165 4.635 4.470 0.000 0.000 0.249 170 S C 0.692 175.281 174.600 -0.018 0.000 0.877 170 S CA -0.019 58.194 58.200 0.021 0.000 1.184 170 S CB 0.167 63.385 63.200 0.030 0.000 1.170 170 S HN 0.435 nan 8.310 nan 0.000 0.603 171 S N 0.958 116.628 115.700 -0.050 0.000 2.502 171 S HA 0.369 4.839 4.470 0.000 0.000 0.228 171 S C 1.313 175.845 174.600 -0.113 0.000 1.061 171 S CA 0.459 58.621 58.200 -0.063 0.000 0.935 171 S CB 0.280 63.450 63.200 -0.050 0.000 0.809 171 S HN 0.733 nan 8.310 nan 0.000 0.510 172 G N 2.058 110.761 108.800 -0.162 0.000 4.637 172 G HA2 0.509 4.469 3.960 0.000 0.000 0.308 172 G HA3 0.509 4.469 3.960 0.000 0.000 0.308 172 G C -0.534 174.157 174.900 -0.349 0.000 1.377 172 G CA -0.152 44.797 45.100 -0.253 0.000 1.176 172 G HN 0.195 nan 8.290 nan 0.000 0.601 173 V N 0.187 119.919 119.914 -0.303 0.000 2.513 173 V HA 0.496 4.616 4.120 0.000 0.000 0.299 173 V C -0.655 175.306 176.094 -0.222 0.000 1.035 173 V CA -0.866 61.297 62.300 -0.228 0.000 0.889 173 V CB 1.420 33.244 31.823 0.001 0.000 0.988 173 V HN 0.528 nan 8.190 nan 0.000 0.440 174 H N 1.464 120.454 119.070 -0.134 0.000 2.906 174 H HA 0.477 5.033 4.556 0.000 0.000 0.324 174 H C -0.741 174.288 175.328 -0.498 0.000 0.973 174 H CA -0.582 55.260 56.048 -0.344 0.000 1.321 174 H CB 1.714 31.218 29.762 -0.431 0.000 1.535 174 H HN 0.666 nan 8.280 nan 0.000 0.518 175 T N 4.450 118.822 114.554 -0.303 0.000 2.758 175 T HA 0.284 4.634 4.350 0.000 0.000 0.285 175 T C -0.273 174.207 174.700 -0.368 0.000 0.981 175 T CA -0.639 61.313 62.100 -0.245 0.000 0.965 175 T CB 0.356 69.178 68.868 -0.077 0.000 0.927 175 T HN 0.206 nan 8.240 nan 0.000 0.448 176 F N 4.031 124.023 119.950 0.070 0.000 2.379 176 F HA 0.429 4.956 4.527 0.000 0.000 0.332 176 F C -1.497 174.329 175.800 0.044 0.000 1.096 176 F CA -2.584 55.441 58.000 0.043 0.000 1.105 176 F CB 0.401 39.427 39.000 0.043 0.000 1.189 176 F HN 0.330 nan 8.300 nan 0.000 0.515 177 P HA 0.062 nan 4.420 nan 0.000 0.266 177 P C -0.532 176.865 177.300 0.162 0.000 1.193 177 P CA -0.152 63.030 63.100 0.136 0.000 0.770 177 P CB 0.634 32.401 31.700 0.111 0.000 0.836 178 A N 2.607 125.506 122.820 0.131 0.000 2.256 178 A HA 0.535 4.855 4.320 0.000 0.000 0.276 178 A C 0.303 178.010 177.584 0.204 0.000 1.259 178 A CA 0.187 52.336 52.037 0.188 0.000 0.813 178 A CB -0.098 18.997 19.000 0.157 0.000 1.200 178 A HN 0.561 nan 8.150 nan 0.000 0.506 179 V N -3.540 116.531 119.914 0.262 0.000 3.120 179 V HA 0.591 4.711 4.120 0.000 0.000 0.303 179 V C -0.908 175.276 176.094 0.150 0.000 1.238 179 V CA -0.849 61.564 62.300 0.188 0.000 1.008 179 V CB 1.286 33.174 31.823 0.109 0.000 1.064 179 V HN 0.730 nan 8.190 nan 0.000 0.434 180 L N 2.816 124.050 121.223 0.018 0.000 2.260 180 L HA 0.595 4.935 4.340 0.000 0.000 0.289 180 L C 0.126 176.930 176.870 -0.111 0.000 1.057 180 L CA 0.124 54.854 54.840 -0.183 0.000 0.811 180 L CB 1.153 43.077 42.059 -0.226 0.000 1.184 180 L HN 0.872 nan 8.230 nan 0.000 0.429 181 Q N 2.805 122.532 119.800 -0.121 0.000 2.454 181 Q HA 0.254 4.594 4.340 0.000 0.000 0.255 181 Q C -0.520 175.424 176.000 -0.095 0.000 1.034 181 Q CA -0.316 55.446 55.803 -0.068 0.000 0.736 181 Q CB 1.048 29.777 28.738 -0.016 0.000 1.210 181 Q HN 0.716 nan 8.270 nan 0.000 0.500 182 S N 4.122 119.764 115.700 -0.096 0.000 3.791 182 S HA -0.137 4.333 4.470 0.000 0.000 0.393 182 S C -0.563 173.941 174.600 -0.160 0.000 0.936 182 S CA 0.997 59.135 58.200 -0.102 0.000 1.234 182 S CB -1.152 62.006 63.200 -0.070 0.000 0.891 182 S HN 1.048 nan 8.310 nan 0.000 0.519 183 D N -0.244 120.030 120.400 -0.210 0.000 2.704 183 D HA -0.205 4.435 4.640 0.000 0.000 0.232 183 D C -0.253 175.819 176.300 -0.379 0.000 1.183 183 D CA 1.383 55.196 54.000 -0.312 0.000 0.647 183 D CB -0.692 39.937 40.800 -0.285 0.000 1.013 183 D HN 0.646 nan 8.370 nan 0.000 0.415 184 L N 0.323 121.330 121.223 -0.359 0.000 2.549 184 L HA 0.255 4.595 4.340 0.000 0.000 0.259 184 L C -0.646 176.039 176.870 -0.310 0.000 0.934 184 L CA -0.895 53.779 54.840 -0.276 0.000 0.865 184 L CB 1.628 43.612 42.059 -0.125 0.000 1.352 184 L HN -0.151 nan 8.230 nan 0.000 0.410 185 Y N 1.153 121.301 120.300 -0.252 0.000 2.299 185 Y HA 0.539 5.089 4.550 0.000 0.000 0.326 185 Y C 0.553 176.387 175.900 -0.110 0.000 1.164 185 Y CA -0.035 57.824 58.100 -0.403 0.000 1.234 185 Y CB 1.763 39.602 38.460 -1.034 0.000 1.219 185 Y HN 0.358 nan 8.280 nan 0.000 0.497 186 T N 5.513 120.233 114.554 0.277 0.000 2.909 186 T HA 0.735 5.085 4.350 0.000 0.000 0.299 186 T C -1.567 173.323 174.700 0.316 0.000 1.073 186 T CA -0.655 61.634 62.100 0.314 0.000 0.999 186 T CB 1.450 70.425 68.868 0.177 0.000 1.098 186 T HN 0.505 nan 8.240 nan 0.000 0.477 187 L N 0.506 121.890 121.223 0.268 0.000 2.866 187 L HA 0.881 5.221 4.340 0.000 0.000 0.262 187 L C -1.225 175.751 176.870 0.176 0.000 0.986 187 L CA -0.849 54.124 54.840 0.222 0.000 0.925 187 L CB 1.022 43.221 42.059 0.235 0.000 1.484 187 L HN 0.762 nan 8.230 nan 0.000 0.414 188 S N 0.490 116.336 115.700 0.244 0.000 2.632 188 S HA 0.918 5.388 4.470 0.000 0.000 0.289 188 S C -0.609 174.183 174.600 0.319 0.000 1.115 188 S CA -0.499 57.858 58.200 0.261 0.000 0.889 188 S CB 1.944 65.308 63.200 0.273 0.000 1.116 188 S HN 1.205 nan 8.310 nan 0.000 0.486 189 S N 0.631 116.500 115.700 0.282 0.000 2.547 189 S HA 0.737 5.207 4.470 0.000 0.000 0.281 189 S C -1.084 173.725 174.600 0.348 0.000 1.118 189 S CA -0.522 57.836 58.200 0.263 0.000 0.947 189 S CB 1.272 64.634 63.200 0.269 0.000 1.053 189 S HN 1.311 nan 8.310 nan 0.000 0.482 190 S N 3.100 118.921 115.700 0.203 0.000 2.552 190 S HA 0.705 5.175 4.470 0.000 0.000 0.314 190 S C -0.721 173.774 174.600 -0.174 0.000 1.099 190 S CA -0.682 57.558 58.200 0.067 0.000 1.070 190 S CB 1.284 64.583 63.200 0.164 0.000 0.998 190 S HN 0.799 nan 8.310 nan 0.000 0.474 191 V N 3.266 122.869 119.914 -0.519 0.000 2.513 191 V HA 0.736 4.856 4.120 0.000 0.000 0.299 191 V C -0.609 175.165 176.094 -0.534 0.000 1.035 191 V CA 0.050 61.910 62.300 -0.734 0.000 0.889 191 V CB 1.894 32.771 31.823 -1.578 0.000 0.988 191 V HN 1.064 nan 8.190 nan 0.000 0.440 192 T N 6.426 120.752 114.554 -0.382 0.000 2.809 192 T HA 0.639 4.989 4.350 0.000 0.000 0.284 192 T C -0.711 173.867 174.700 -0.205 0.000 0.992 192 T CA -0.235 61.705 62.100 -0.267 0.000 0.957 192 T CB 1.174 69.927 68.868 -0.191 0.000 0.942 192 T HN 1.068 nan 8.240 nan 0.000 0.439 193 V N 2.782 122.597 119.914 -0.166 0.000 2.914 193 V HA 0.841 4.961 4.120 0.000 0.000 0.314 193 V C -3.086 172.996 176.094 -0.021 0.000 1.084 193 V CA -3.316 58.932 62.300 -0.088 0.000 0.963 193 V CB 1.848 33.626 31.823 -0.074 0.000 1.025 193 V HN 0.479 nan 8.190 nan 0.000 0.432 194 P HA 0.311 nan 4.420 nan 0.000 0.271 194 P C 0.820 178.156 177.300 0.059 0.000 1.216 194 P CA 0.113 63.226 63.100 0.021 0.000 0.776 194 P CB 1.060 32.767 31.700 0.011 0.000 0.881 195 S N 1.647 117.386 115.700 0.065 0.000 2.392 195 S HA -0.211 4.259 4.470 0.000 0.000 0.232 195 S C 1.861 176.493 174.600 0.053 0.000 1.041 195 S CA 2.051 60.301 58.200 0.084 0.000 1.026 195 S CB -1.174 62.057 63.200 0.052 0.000 0.845 195 S HN 0.696 nan 8.310 nan 0.000 0.465 196 S N 1.591 117.310 115.700 0.032 0.000 2.461 196 S HA -0.202 4.268 4.470 0.000 0.000 0.246 196 S C 1.793 176.408 174.600 0.025 0.000 1.007 196 S CA 1.648 59.859 58.200 0.017 0.000 0.976 196 S CB -1.101 62.105 63.200 0.012 0.000 0.763 196 S HN 0.811 nan 8.310 nan 0.000 0.508 197 T N -4.258 110.331 114.554 0.058 0.000 3.046 197 T HA 0.199 4.549 4.350 0.000 0.000 0.242 197 T C 0.061 174.842 174.700 0.135 0.000 1.018 197 T CA -0.237 61.911 62.100 0.079 0.000 1.131 197 T CB -0.339 68.578 68.868 0.082 0.000 0.904 197 T HN 0.530 nan 8.240 nan 0.000 0.459 198 W N 2.727 124.011 121.300 -0.027 0.000 2.606 198 W HA 0.555 5.215 4.660 0.000 0.000 0.332 198 W C -2.655 173.853 176.519 -0.018 0.000 1.052 198 W CA -2.621 54.710 57.345 -0.024 0.000 1.223 198 W CB 2.147 31.583 29.460 -0.039 0.000 1.383 198 W HN -0.100 nan 8.180 nan 0.000 0.524 199 P HA -0.122 nan 4.420 nan 0.000 0.236 199 P C 1.676 178.746 177.300 -0.383 0.000 1.177 199 P CA 1.770 64.173 63.100 -1.161 0.000 0.773 199 P CB 0.217 31.237 31.700 -1.132 0.000 0.878 200 S N -0.338 115.228 115.700 -0.223 0.000 2.409 200 S HA -0.247 4.223 4.470 0.000 0.000 0.237 200 S C 0.628 175.208 174.600 -0.034 0.000 1.060 200 S CA 1.378 59.518 58.200 -0.099 0.000 1.052 200 S CB -1.113 62.052 63.200 -0.058 0.000 0.871 200 S HN 0.315 nan 8.310 nan 0.000 0.465 201 E N 1.706 121.919 120.200 0.022 0.000 2.218 201 E HA 0.407 4.757 4.350 0.000 0.000 0.263 201 E C -0.282 176.412 176.600 0.157 0.000 0.879 201 E CA -0.453 55.990 56.400 0.072 0.000 0.762 201 E CB 1.718 31.460 29.700 0.070 0.000 1.166 201 E HN 0.392 nan 8.360 nan 0.000 0.415 202 T N -0.499 114.139 114.554 0.140 0.000 2.923 202 T HA 0.017 4.367 4.350 0.000 0.000 0.320 202 T C 0.091 174.922 174.700 0.219 0.000 1.074 202 T CA -0.272 61.943 62.100 0.191 0.000 1.131 202 T CB 0.271 69.216 68.868 0.127 0.000 1.058 202 T HN 0.168 nan 8.240 nan 0.000 0.535 203 V N 4.022 124.085 119.914 0.247 0.000 2.567 203 V HA 0.510 4.630 4.120 0.000 0.000 0.298 203 V C -0.005 176.222 176.094 0.221 0.000 1.047 203 V CA -0.731 61.673 62.300 0.172 0.000 0.880 203 V CB 2.323 34.135 31.823 -0.018 0.000 1.009 203 V HN 1.263 nan 8.190 nan 0.000 0.429 204 T N 2.953 117.666 114.554 0.265 0.000 2.887 204 T HA 0.346 4.696 4.350 0.000 0.000 0.288 204 T C -0.623 174.192 174.700 0.192 0.000 1.021 204 T CA -0.429 61.807 62.100 0.226 0.000 1.000 204 T CB 1.778 70.709 68.868 0.105 0.000 1.034 204 T HN 0.695 nan 8.240 nan 0.000 0.467 205 c N 4.091 122.635 118.600 -0.093 0.000 2.265 205 c HA 0.418 4.988 4.570 0.000 0.000 0.332 205 c C -0.124 173.687 174.090 -0.465 0.000 1.248 205 c CA -0.879 55.008 56.329 -0.737 0.000 1.727 205 c CB -1.350 40.752 42.510 -0.680 0.000 2.348 205 c HN 0.734 nan 8.230 nan 0.000 0.519 206 N N 5.431 123.826 118.700 -0.508 0.000 2.500 206 N HA 0.284 5.024 4.740 0.000 0.000 0.236 206 N C -0.815 174.508 175.510 -0.312 0.000 1.022 206 N CA -0.069 52.796 53.050 -0.308 0.000 0.935 206 N CB 1.604 39.955 38.487 -0.227 0.000 1.147 206 N HN 0.489 nan 8.380 nan 0.000 0.512 207 V N 1.349 121.111 119.914 -0.253 0.000 2.417 207 V HA 0.713 4.833 4.120 0.000 0.000 0.291 207 V C 0.028 176.025 176.094 -0.162 0.000 1.024 207 V CA -0.763 61.397 62.300 -0.234 0.000 0.861 207 V CB 1.306 32.978 31.823 -0.253 0.000 0.985 207 V HN 0.683 nan 8.190 nan 0.000 0.436 208 A N 3.267 126.003 122.820 -0.140 0.000 2.386 208 A HA 0.798 5.118 4.320 0.000 0.000 0.311 208 A C -1.107 176.465 177.584 -0.019 0.000 1.068 208 A CA -0.507 51.486 52.037 -0.074 0.000 0.743 208 A CB 1.344 20.301 19.000 -0.071 0.000 1.258 208 A HN 1.000 nan 8.150 nan 0.000 0.429 209 H N 2.997 122.001 119.070 -0.109 0.000 2.607 209 H HA 0.427 4.983 4.556 0.000 0.000 0.248 209 H C -2.547 172.754 175.328 -0.045 0.000 1.355 209 H CA -2.043 53.956 56.048 -0.082 0.000 1.524 209 H CB 1.073 30.790 29.762 -0.075 0.000 1.563 209 H HN 0.324 nan 8.280 nan 0.000 0.509 210 P HA -0.356 nan 4.420 nan 0.000 0.214 210 P C 1.464 178.594 177.300 -0.284 0.000 1.099 210 P CA 3.170 66.177 63.100 -0.155 0.000 0.976 210 P CB -0.019 31.624 31.700 -0.096 0.000 0.774 211 A N -0.892 121.689 122.820 -0.397 0.000 2.038 211 A HA -0.300 4.020 4.320 0.000 0.000 0.224 211 A C 2.018 179.391 177.584 -0.351 0.000 1.190 211 A CA 2.928 54.732 52.037 -0.388 0.000 0.668 211 A CB -1.625 17.136 19.000 -0.397 0.000 0.820 211 A HN 0.448 nan 8.150 nan 0.000 0.474 212 S N -2.768 112.651 115.700 -0.468 0.000 2.554 212 S HA 0.389 4.859 4.470 0.000 0.000 0.226 212 S C 0.537 175.072 174.600 -0.107 0.000 0.980 212 S CA 0.634 58.721 58.200 -0.188 0.000 0.939 212 S CB 0.025 63.192 63.200 -0.055 0.000 0.832 212 S HN 0.791 nan 8.310 nan 0.000 0.486 213 S N 1.819 117.442 115.700 -0.128 0.000 3.631 213 S HA -0.127 4.343 4.470 0.000 0.000 0.366 213 S C 0.269 174.840 174.600 -0.048 0.000 0.993 213 S CA 0.944 59.099 58.200 -0.075 0.000 1.167 213 S CB -2.082 61.086 63.200 -0.054 0.000 0.909 213 S HN 1.132 nan 8.310 nan 0.000 0.478 214 T N -1.629 112.900 114.554 -0.042 0.000 2.893 214 T HA 0.781 5.131 4.350 0.000 0.000 0.291 214 T C -1.014 173.673 174.700 -0.022 0.000 1.028 214 T CA -0.931 61.160 62.100 -0.015 0.000 0.995 214 T CB 2.387 71.266 68.868 0.019 0.000 1.051 214 T HN 0.281 nan 8.240 nan 0.000 0.470 215 K N 1.652 122.033 120.400 -0.031 0.000 2.513 215 K HA 0.730 5.050 4.320 0.000 0.000 0.251 215 K C -2.027 174.541 176.600 -0.053 0.000 0.939 215 K CA -0.653 55.605 56.287 -0.048 0.000 0.793 215 K CB 2.238 34.710 32.500 -0.046 0.000 1.241 215 K HN 0.646 nan 8.250 nan 0.000 0.431 216 V N 3.302 123.170 119.914 -0.077 0.000 2.971 216 V HA 0.515 4.635 4.120 0.000 0.000 0.309 216 V C -1.507 174.526 176.094 -0.102 0.000 1.130 216 V CA -0.747 61.506 62.300 -0.078 0.000 0.964 216 V CB 2.454 34.229 31.823 -0.081 0.000 1.029 216 V HN 0.922 nan 8.190 nan 0.000 0.427 217 D N 3.431 123.785 120.400 -0.078 0.000 2.433 217 D HA 0.554 5.194 4.640 0.000 0.000 0.236 217 D C -0.952 175.318 176.300 -0.052 0.000 1.026 217 D CA -0.658 53.294 54.000 -0.080 0.000 0.884 217 D CB 2.457 43.227 40.800 -0.048 0.000 1.384 217 D HN 0.143 nan 8.370 nan 0.000 0.477 218 K N 1.408 121.780 120.400 -0.046 0.000 2.601 218 K HA 0.212 4.532 4.320 0.000 0.000 0.249 218 K C -0.811 175.831 176.600 0.071 0.000 0.966 218 K CA -0.588 55.705 56.287 0.011 0.000 0.827 218 K CB 2.485 34.985 32.500 -0.001 0.000 1.178 218 K HN 0.350 nan 8.250 nan 0.000 0.437 219 K N 3.898 124.355 120.400 0.094 0.000 2.322 219 K HA 0.237 4.557 4.320 0.000 0.000 0.283 219 K C 0.183 176.884 176.600 0.169 0.000 1.042 219 K CA -0.468 55.902 56.287 0.138 0.000 0.958 219 K CB 0.557 33.132 32.500 0.125 0.000 0.984 219 K HN 0.377 nan 8.250 nan 0.000 0.473 220 I N 7.025 127.714 120.570 0.198 0.000 2.213 220 I HA 0.016 4.186 4.170 0.000 0.000 0.295 220 I C 0.094 176.439 176.117 0.381 0.000 1.172 220 I CA -0.302 61.105 61.300 0.178 0.000 1.443 220 I CB -0.507 37.454 38.000 -0.065 0.000 1.491 220 I HN 0.345 nan 8.210 nan 0.000 0.652 221 V N 5.645 125.740 119.914 0.303 0.000 2.555 221 V HA 0.413 4.533 4.120 0.000 0.000 0.286 221 V C -1.953 174.355 176.094 0.355 0.000 1.044 221 V CA -1.473 61.005 62.300 0.297 0.000 1.026 221 V CB 0.179 32.102 31.823 0.166 0.000 0.981 221 V HN 0.391 nan 8.190 nan 0.000 0.480 222 P HA 0.173 nan 4.420 nan 0.000 0.268 222 P C 0.139 177.541 177.300 0.169 0.000 1.208 222 P CA 0.163 63.444 63.100 0.301 0.000 0.777 222 P CB 0.466 32.103 31.700 -0.104 0.000 0.875 223 A N 1.684 124.605 122.820 0.169 0.000 2.531 223 A HA -0.048 4.272 4.320 0.000 0.000 0.236 223 A C 1.134 178.752 177.584 0.058 0.000 1.062 223 A CA 0.450 52.548 52.037 0.103 0.000 0.760 223 A CB -0.484 18.573 19.000 0.096 0.000 0.995 223 A HN 0.607 nan 8.150 nan 0.000 0.501 224 D N -0.150 120.277 120.400 0.045 0.000 2.290 224 D HA 0.008 4.648 4.640 0.000 0.000 0.224 224 D C 1.126 177.437 176.300 0.018 0.000 0.967 224 D CA 1.333 55.349 54.000 0.026 0.000 0.893 224 D CB 0.113 40.928 40.800 0.025 0.000 1.037 224 D HN 0.839 nan 8.370 nan 0.000 0.477 225 C N 0.000 119.312 119.300 0.020 0.000 2.653 225 C HA 0.000 4.460 4.460 0.000 0.000 0.325 225 C CA 0.000 59.027 59.018 0.015 0.000 1.963 225 C CB 0.000 27.748 27.740 0.013 0.000 2.134 225 C HN 0.000 nan 8.230 nan 0.000 0.568