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 3qk7_1_C DATA FIRST_RESID 5 DATA SEQUENCE RTDAIALAYP SRPRVLNNST FLEXISWIGI ELGKRGLDLL LIPDEPGEKY DATA SEQUENCE QSLIHLVETR RVDALIVAHT QPEDFRLQYL QKQNFPFLAL GRSHLPKPYA DATA SEQUENCE WFDFDNHAGA SLAVKRLLEL GHQRIAFVST DARISYVDQR LQGYVQTXSE DATA SEQUENCE AGLXPLAGYL QKADPTRPGG YLAASRLLAL EVPPTAIITD CNXLGDGVAS DATA SEQUENCE ALDKAGLLGG EGISLIAYDG LPDDSLLDIA VTPIVQNTRT SVGKQIASXI DATA SEQUENCE CDLLGGKDPK ELQVLWQPEI GEGETDGVNR R 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.311 176.300 0.019 0.000 0.893 5 R CA 0.000 56.104 56.100 0.007 0.000 0.921 5 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 6 T N -2.829 111.742 114.554 0.029 0.000 3.001 6 T HA 0.173 4.523 4.350 0.000 0.000 0.251 6 T C -0.138 174.582 174.700 0.033 0.000 1.040 6 T CA 0.449 62.571 62.100 0.036 0.000 0.985 6 T CB -0.252 68.648 68.868 0.052 0.000 1.011 6 T HN 0.581 nan 8.240 nan 0.000 0.509 7 D N 1.506 121.924 120.400 0.029 0.000 2.699 7 D HA -0.090 4.550 4.640 0.000 0.000 0.239 7 D C -0.143 176.177 176.300 0.034 0.000 1.136 7 D CA 1.059 55.074 54.000 0.025 0.000 0.668 7 D CB -1.555 39.256 40.800 0.018 0.000 1.060 7 D HN 0.878 nan 8.370 nan 0.000 0.429 8 A N 0.532 123.381 122.820 0.048 0.000 2.465 8 A HA 0.618 4.938 4.320 0.000 0.000 0.292 8 A C -0.535 177.099 177.584 0.083 0.000 1.041 8 A CA -0.689 51.384 52.037 0.060 0.000 0.718 8 A CB 1.534 20.571 19.000 0.062 0.000 1.266 8 A HN 0.091 nan 8.150 nan 0.000 0.403 9 I N 1.328 121.947 120.570 0.082 0.000 2.525 9 I HA 0.723 4.893 4.170 0.000 0.000 0.301 9 I C 0.614 176.799 176.117 0.114 0.000 0.992 9 I CA -0.595 60.769 61.300 0.107 0.000 1.162 9 I CB 1.634 39.687 38.000 0.089 0.000 1.332 9 I HN 0.802 nan 8.210 nan 0.000 0.458 10 A N 6.128 129.035 122.820 0.144 0.000 2.318 10 A HA 0.716 5.036 4.320 0.000 0.000 0.324 10 A C -0.973 176.701 177.584 0.149 0.000 1.170 10 A CA -0.535 51.584 52.037 0.138 0.000 0.810 10 A CB 1.237 20.322 19.000 0.140 0.000 1.198 10 A HN 0.700 nan 8.150 nan 0.000 0.484 11 L N 2.766 124.076 121.223 0.146 0.000 2.280 11 L HA 0.699 5.039 4.340 0.000 0.000 0.287 11 L C 0.273 177.287 176.870 0.239 0.000 1.023 11 L CA -0.135 54.809 54.840 0.174 0.000 0.819 11 L CB 1.145 43.282 42.059 0.129 0.000 1.212 11 L HN 0.805 nan 8.230 nan 0.000 0.420 12 A N 4.956 127.913 122.820 0.228 0.000 2.312 12 A HA 0.740 5.060 4.320 0.000 0.000 0.326 12 A C -1.426 176.351 177.584 0.322 0.000 1.172 12 A CA -0.325 51.840 52.037 0.213 0.000 0.821 12 A CB 0.776 19.846 19.000 0.117 0.000 1.166 12 A HN 0.778 nan 8.150 nan 0.000 0.493 13 Y N 0.172 120.541 120.300 0.115 0.000 2.521 13 Y HA 0.696 5.246 4.550 0.000 0.000 0.328 13 Y C -3.319 172.670 175.900 0.148 0.000 1.151 13 Y CA -2.391 55.787 58.100 0.130 0.000 1.054 13 Y CB 1.330 39.917 38.460 0.212 0.000 1.338 13 Y HN 0.467 nan 8.280 nan 0.000 0.453 14 P HA 0.169 nan 4.420 nan 0.000 0.282 14 P C 0.301 177.609 177.300 0.012 0.000 1.249 14 P CA -0.323 62.769 63.100 -0.014 0.000 0.806 14 P CB 2.043 33.779 31.700 0.060 0.000 0.984 15 S N 1.773 117.439 115.700 -0.057 0.000 2.489 15 S HA -0.004 4.466 4.470 0.000 0.000 0.228 15 S C 0.882 175.519 174.600 0.061 0.000 0.995 15 S CA 0.247 58.465 58.200 0.030 0.000 0.934 15 S CB -0.171 63.025 63.200 -0.006 0.000 0.771 15 S HN 0.442 nan 8.310 nan 0.000 0.522 16 R N 2.320 122.839 120.500 0.032 0.000 2.494 16 R HA 0.495 4.835 4.340 0.000 0.000 0.305 16 R C -3.025 173.273 176.300 -0.004 0.000 0.959 16 R CA -2.199 53.910 56.100 0.015 0.000 0.864 16 R CB 1.361 31.666 30.300 0.007 0.000 1.159 16 R HN 0.155 nan 8.270 nan 0.000 0.446 17 P HA 0.103 nan 4.420 nan 0.000 0.281 17 P C -0.370 176.923 177.300 -0.011 0.000 1.252 17 P CA -0.345 62.739 63.100 -0.027 0.000 0.778 17 P CB 1.096 32.765 31.700 -0.052 0.000 0.895 18 R N 1.701 122.212 120.500 0.019 0.000 2.139 18 R HA -0.112 4.228 4.340 0.000 0.000 0.243 18 R C 1.301 177.624 176.300 0.038 0.000 1.145 18 R CA 1.530 57.660 56.100 0.051 0.000 0.976 18 R CB -1.817 28.515 30.300 0.054 0.000 0.866 18 R HN 0.210 nan 8.270 nan 0.000 0.449 19 V N 1.492 121.409 119.914 0.004 0.000 2.453 19 V HA -0.218 3.902 4.120 0.000 0.000 0.252 19 V C 2.220 178.304 176.094 -0.017 0.000 1.068 19 V CA 1.678 63.975 62.300 -0.005 0.000 1.070 19 V CB -0.705 31.105 31.823 -0.021 0.000 0.664 19 V HN 0.299 nan 8.190 nan 0.000 0.461 20 L N -0.295 120.884 121.223 -0.074 0.000 2.558 20 L HA 0.182 4.522 4.340 0.000 0.000 0.225 20 L C 0.637 177.460 176.870 -0.078 0.000 1.128 20 L CA 0.216 54.965 54.840 -0.151 0.000 0.868 20 L CB -0.365 41.434 42.059 -0.432 0.000 1.006 20 L HN 0.298 nan 8.230 nan 0.000 0.454 21 N N 2.054 120.789 118.700 0.059 0.000 3.188 21 N HA 0.069 4.809 4.740 0.000 0.000 0.279 21 N C -0.460 175.201 175.510 0.253 0.000 1.213 21 N CA -0.049 53.152 53.050 0.251 0.000 1.138 21 N CB -0.182 38.505 38.487 0.333 0.000 1.417 21 N HN 0.403 nan 8.380 nan 0.000 0.526 22 N N -1.517 117.331 118.700 0.246 0.000 2.643 22 N HA 0.219 4.959 4.740 0.000 0.000 0.305 22 N C 1.106 176.725 175.510 0.180 0.000 1.283 22 N CA -0.684 52.471 53.050 0.175 0.000 0.946 22 N CB -0.007 38.550 38.487 0.116 0.000 1.149 22 N HN -0.000 nan 8.380 nan 0.000 0.600 23 S N -1.924 113.845 115.700 0.115 0.000 2.402 23 S HA -0.128 4.342 4.470 0.000 0.000 0.229 23 S C 1.493 176.149 174.600 0.092 0.000 1.021 23 S CA 1.271 59.522 58.200 0.086 0.000 0.974 23 S CB -1.217 62.020 63.200 0.063 0.000 0.800 23 S HN 0.627 nan 8.310 nan 0.000 0.484 24 T N 1.750 116.371 114.554 0.111 0.000 2.788 24 T HA 0.008 4.358 4.350 0.000 0.000 0.268 24 T C 1.243 176.037 174.700 0.157 0.000 1.044 24 T CA 1.402 63.570 62.100 0.113 0.000 1.139 24 T CB -0.524 68.399 68.868 0.092 0.000 0.867 24 T HN 0.490 nan 8.240 nan 0.000 0.454 25 F N 1.285 121.252 119.950 0.029 0.000 2.206 25 F HA 0.141 4.668 4.527 0.000 0.000 0.298 25 F C 1.910 177.691 175.800 -0.033 0.000 1.090 25 F CA 0.500 58.504 58.000 0.006 0.000 1.323 25 F CB -0.468 38.552 39.000 0.034 0.000 1.028 25 F HN 0.043 nan 8.300 nan 0.000 0.492 26 L N 0.360 121.495 121.223 -0.146 0.000 2.093 26 L HA -0.110 4.230 4.340 0.000 0.000 0.208 26 L C 1.254 178.037 176.870 -0.146 0.000 1.085 26 L CA 1.153 55.847 54.840 -0.242 0.000 0.755 26 L CB -0.602 41.404 42.059 -0.089 0.000 0.904 26 L HN 0.262 nan 8.230 nan 0.000 0.435 30 S N 0.704 116.311 115.700 -0.156 0.000 2.359 30 S HA -0.236 4.234 4.470 0.000 0.000 0.222 30 S C 1.334 175.760 174.600 -0.289 0.000 1.038 30 S CA 2.406 60.465 58.200 -0.235 0.000 1.051 30 S CB -0.376 62.668 63.200 -0.261 0.000 0.944 30 S HN 0.456 nan 8.310 nan 0.000 0.433 31 W N 1.367 122.649 121.300 -0.030 0.000 2.465 31 W HA 0.167 4.827 4.660 0.000 0.000 0.268 31 W C 1.967 178.488 176.519 0.004 0.000 1.242 31 W CA -0.036 57.309 57.345 -0.000 0.000 1.248 31 W CB -0.457 29.018 29.460 0.025 0.000 1.118 31 W HN 0.267 nan 8.180 nan 0.000 0.587 32 I N -0.192 120.454 120.570 0.126 0.000 2.202 32 I HA -0.191 3.979 4.170 0.000 0.000 0.242 32 I C 2.718 178.853 176.117 0.029 0.000 1.091 32 I CA 1.600 62.949 61.300 0.082 0.000 1.368 32 I CB -1.102 36.926 38.000 0.046 0.000 1.058 32 I HN 0.049 nan 8.210 nan 0.000 0.410 33 G N 1.248 110.028 108.800 -0.034 0.000 2.459 33 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 33 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 33 G C 1.683 176.546 174.900 -0.063 0.000 1.183 33 G CA 0.737 45.804 45.100 -0.056 0.000 0.776 33 G HN 0.301 nan 8.290 nan 0.000 0.552 34 I N 0.504 120.997 120.570 -0.128 0.000 2.163 34 I HA -0.152 4.018 4.170 0.000 0.000 0.243 34 I C 2.737 178.856 176.117 0.003 0.000 1.085 34 I CA 1.270 62.487 61.300 -0.138 0.000 1.347 34 I CB -0.164 37.611 38.000 -0.376 0.000 1.044 34 I HN 0.160 nan 8.210 nan 0.000 0.408 35 E N 0.472 120.721 120.200 0.083 0.000 2.170 35 E HA -0.041 4.309 4.350 0.000 0.000 0.191 35 E C 2.356 178.996 176.600 0.066 0.000 0.981 35 E CA 0.729 57.200 56.400 0.118 0.000 0.830 35 E CB -0.033 29.774 29.700 0.178 0.000 0.775 35 E HN 0.504 nan 8.360 nan 0.000 0.470 36 L N 0.241 121.492 121.223 0.047 0.000 2.056 36 L HA -0.057 4.283 4.340 0.000 0.000 0.207 36 L C 2.529 179.411 176.870 0.021 0.000 1.078 36 L CA 1.203 56.062 54.840 0.032 0.000 0.749 36 L CB -0.866 41.211 42.059 0.030 0.000 0.901 36 L HN 0.161 nan 8.230 nan 0.000 0.433 37 G N 1.457 110.264 108.800 0.010 0.000 2.529 37 G HA2 -0.327 3.633 3.960 0.000 0.000 0.219 37 G HA3 -0.327 3.633 3.960 0.000 0.000 0.219 37 G C 1.411 176.317 174.900 0.009 0.000 1.177 37 G CA 1.162 46.262 45.100 0.001 0.000 0.773 37 G HN 0.561 nan 8.290 nan 0.000 0.573 38 K N 0.314 120.726 120.400 0.019 0.000 2.591 38 K HA 0.182 4.502 4.320 0.000 0.000 0.197 38 K C 1.181 177.795 176.600 0.023 0.000 1.026 38 K CA 0.038 56.340 56.287 0.024 0.000 1.127 38 K CB 0.148 32.670 32.500 0.037 0.000 0.871 38 K HN 0.221 nan 8.250 nan 0.000 0.507 39 R N 0.190 120.701 120.500 0.019 0.000 2.596 39 R HA 0.127 4.467 4.340 0.000 0.000 0.369 39 R C 0.266 176.573 176.300 0.010 0.000 1.042 39 R CA 0.297 56.406 56.100 0.014 0.000 1.120 39 R CB 1.073 31.381 30.300 0.013 0.000 1.353 39 R HN 0.458 nan 8.270 nan 0.000 0.564 40 G N 1.930 110.737 108.800 0.010 0.000 2.176 40 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 40 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 40 G C -0.081 174.826 174.900 0.011 0.000 1.024 40 G CA 0.129 45.234 45.100 0.009 0.000 0.755 40 G HN 0.195 nan 8.290 nan 0.000 0.507 41 L N 0.455 121.687 121.223 0.014 0.000 2.341 41 L HA 0.478 4.818 4.340 0.000 0.000 0.278 41 L C -0.263 176.619 176.870 0.020 0.000 1.005 41 L CA -1.190 53.661 54.840 0.019 0.000 0.818 41 L CB 1.439 43.512 42.059 0.023 0.000 1.259 41 L HN -0.017 nan 8.230 nan 0.000 0.418 42 D N 2.417 122.831 120.400 0.024 0.000 2.304 42 D HA 0.317 4.957 4.640 0.000 0.000 0.247 42 D C -0.580 175.740 176.300 0.032 0.000 1.089 42 D CA -0.219 53.795 54.000 0.023 0.000 0.910 42 D CB 2.490 43.306 40.800 0.027 0.000 1.199 42 D HN 0.094 nan 8.370 nan 0.000 0.426 43 L N 3.030 124.268 121.223 0.025 0.000 2.280 43 L HA 0.269 4.609 4.340 0.000 0.000 0.287 43 L C -1.248 175.648 176.870 0.042 0.000 1.023 43 L CA -0.498 54.363 54.840 0.034 0.000 0.819 43 L CB 0.829 42.898 42.059 0.017 0.000 1.212 43 L HN 0.152 nan 8.230 nan 0.000 0.420 44 L N 5.644 126.905 121.223 0.063 0.000 2.312 44 L HA 0.406 4.746 4.340 0.000 0.000 0.281 44 L C -0.594 176.329 176.870 0.089 0.000 1.070 44 L CA -0.520 54.363 54.840 0.071 0.000 0.805 44 L CB 1.571 43.679 42.059 0.082 0.000 1.174 44 L HN 0.588 nan 8.230 nan 0.000 0.434 45 L N 5.820 127.099 121.223 0.093 0.000 2.319 45 L HA 0.491 4.831 4.340 0.000 0.000 0.281 45 L C -0.174 176.774 176.870 0.129 0.000 1.005 45 L CA -0.129 54.794 54.840 0.138 0.000 0.828 45 L CB 1.081 43.226 42.059 0.144 0.000 1.227 45 L HN 0.445 nan 8.230 nan 0.000 0.415 46 I N 4.257 124.906 120.570 0.131 0.000 2.503 46 I HA 0.501 4.671 4.170 0.000 0.000 0.277 46 I C -2.487 173.589 176.117 -0.067 0.000 1.078 46 I CA -1.866 59.463 61.300 0.049 0.000 1.184 46 I CB 0.922 38.954 38.000 0.052 0.000 1.353 46 I HN 0.360 nan 8.210 nan 0.000 0.490 47 P HA 0.120 nan 4.420 nan 0.000 0.271 47 P C -0.709 176.412 177.300 -0.297 0.000 1.216 47 P CA 0.104 62.832 63.100 -0.619 0.000 0.776 47 P CB 1.132 32.543 31.700 -0.482 0.000 0.881 48 D N 1.210 121.444 120.400 -0.276 0.000 2.256 48 D HA 0.081 4.721 4.640 0.000 0.000 0.250 48 D C 0.030 176.278 176.300 -0.086 0.000 1.093 48 D CA -0.321 53.611 54.000 -0.112 0.000 0.882 48 D CB 0.531 41.308 40.800 -0.039 0.000 1.185 48 D HN 0.285 nan 8.370 nan 0.000 0.437 49 E N 3.036 123.201 120.200 -0.058 0.000 2.502 49 E HA 0.044 4.394 4.350 0.000 0.000 0.261 49 E C -2.060 174.522 176.600 -0.029 0.000 0.974 49 E CA -1.159 55.215 56.400 -0.044 0.000 0.936 49 E CB 0.471 30.144 29.700 -0.046 0.000 0.926 49 E HN 0.228 nan 8.360 nan 0.000 0.459 50 P HA -0.006 nan 4.420 nan 0.000 0.261 50 P C 0.220 177.512 177.300 -0.013 0.000 1.183 50 P CA 1.128 64.221 63.100 -0.011 0.000 0.761 50 P CB 0.638 32.333 31.700 -0.008 0.000 0.785 51 G N 2.542 111.339 108.800 -0.004 0.000 2.480 51 G HA2 -0.174 3.786 3.960 0.000 0.000 0.193 51 G HA3 -0.174 3.786 3.960 0.000 0.000 0.193 51 G C 0.022 174.930 174.900 0.013 0.000 1.004 51 G CA -0.008 45.088 45.100 -0.007 0.000 0.696 51 G HN 0.527 nan 8.290 nan 0.000 0.478 52 E N 0.228 120.446 120.200 0.031 0.000 2.294 52 E HA -0.279 4.071 4.350 0.000 0.000 0.228 52 E C 0.639 177.331 176.600 0.153 0.000 1.253 52 E CA 1.599 58.053 56.400 0.091 0.000 0.716 52 E CB -2.001 27.759 29.700 0.100 0.000 1.184 52 E HN 0.724 nan 8.360 nan 0.000 0.374 53 K N -0.054 120.364 120.400 0.029 0.000 2.404 53 K HA 0.004 4.324 4.320 0.000 0.000 0.194 53 K C 0.159 176.513 176.600 -0.410 0.000 1.023 53 K CA 0.358 56.551 56.287 -0.155 0.000 1.094 53 K CB -0.329 32.055 32.500 -0.193 0.000 0.841 53 K HN 0.470 nan 8.250 nan 0.000 0.523 54 Y N -0.780 119.462 120.300 -0.097 0.000 3.086 54 Y HA -0.364 4.186 4.550 0.000 0.000 0.214 54 Y C 0.584 176.392 175.900 -0.153 0.000 1.174 54 Y CA 0.173 58.202 58.100 -0.117 0.000 1.167 54 Y CB -2.822 35.570 38.460 -0.113 0.000 1.285 54 Y HN 0.147 nan 8.280 nan 0.000 0.562 55 Q N 1.282 120.962 119.800 -0.199 0.000 2.084 55 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 55 Q C 2.439 178.390 176.000 -0.082 0.000 0.978 55 Q CA 1.988 57.675 55.803 -0.194 0.000 0.844 55 Q CB -0.141 28.496 28.738 -0.169 0.000 0.898 55 Q HN 0.859 nan 8.270 nan 0.000 0.426 56 S N 0.620 116.296 115.700 -0.040 0.000 2.423 56 S HA -0.100 4.370 4.470 0.000 0.000 0.231 56 S C 1.855 176.494 174.600 0.066 0.000 1.014 56 S CA 0.574 58.786 58.200 0.021 0.000 0.965 56 S CB -0.211 62.990 63.200 0.002 0.000 0.785 56 S HN 0.295 nan 8.310 nan 0.000 0.495 57 L N 2.010 123.258 121.223 0.042 0.000 2.023 57 L HA 0.195 4.535 4.340 0.000 0.000 0.205 57 L C 2.166 179.038 176.870 0.003 0.000 1.073 57 L CA 1.603 56.471 54.840 0.046 0.000 0.745 57 L CB -1.450 40.672 42.059 0.104 0.000 0.900 57 L HN 0.343 nan 8.230 nan 0.000 0.435 58 I N -0.048 120.468 120.570 -0.089 0.000 2.208 58 I HA -0.371 3.799 4.170 0.000 0.000 0.245 58 I C 2.718 178.829 176.117 -0.010 0.000 1.097 58 I CA 1.615 62.807 61.300 -0.180 0.000 1.363 58 I CB -0.624 37.129 38.000 -0.412 0.000 1.051 58 I HN 0.473 nan 8.210 nan 0.000 0.413 59 H N 0.809 119.832 119.070 -0.079 0.000 2.290 59 H HA -0.214 4.342 4.556 0.000 0.000 0.298 59 H C 2.302 177.615 175.328 -0.025 0.000 1.087 59 H CA 1.904 57.926 56.048 -0.043 0.000 1.291 59 H CB 0.024 29.760 29.762 -0.044 0.000 1.369 59 H HN 0.143 nan 8.280 nan 0.000 0.492 60 L N 0.559 121.760 121.223 -0.036 0.000 2.012 60 L HA -0.174 4.166 4.340 0.000 0.000 0.210 60 L C 2.905 179.679 176.870 -0.160 0.000 1.073 60 L CA 1.111 55.897 54.840 -0.089 0.000 0.748 60 L CB -0.892 41.167 42.059 0.000 0.000 0.891 60 L HN 0.120 nan 8.230 nan 0.000 0.431 61 V N -0.645 119.138 119.914 -0.219 0.000 2.237 61 V HA -0.305 3.815 4.120 0.000 0.000 0.245 61 V C 2.396 178.396 176.094 -0.157 0.000 1.046 61 V CA 1.909 63.951 62.300 -0.431 0.000 1.007 61 V CB -0.599 30.941 31.823 -0.472 0.000 0.638 61 V HN 0.470 nan 8.190 nan 0.000 0.445 62 E N -0.549 119.614 120.200 -0.061 0.000 2.130 62 E HA -0.255 4.095 4.350 0.000 0.000 0.196 62 E C 2.106 178.678 176.600 -0.047 0.000 0.998 62 E CA 1.789 58.179 56.400 -0.016 0.000 0.806 62 E CB -0.227 29.479 29.700 0.010 0.000 0.738 62 E HN 0.494 nan 8.360 nan 0.000 0.459 63 T N -0.723 113.751 114.554 -0.134 0.000 3.129 63 T HA 0.045 4.395 4.350 0.000 0.000 0.251 63 T C -0.072 174.600 174.700 -0.047 0.000 1.117 63 T CA -0.095 61.918 62.100 -0.146 0.000 1.034 63 T CB -0.078 68.568 68.868 -0.370 0.000 0.968 63 T HN 0.123 nan 8.240 nan 0.000 0.526 64 R N 0.914 121.427 120.500 0.022 0.000 3.322 64 R HA -0.161 4.179 4.340 0.000 0.000 0.253 64 R C 1.042 177.400 176.300 0.098 0.000 0.987 64 R CA 0.187 56.365 56.100 0.130 0.000 0.666 64 R CB -0.909 29.470 30.300 0.131 0.000 1.072 64 R HN 0.235 nan 8.270 nan 0.000 0.447 65 R N 0.372 120.910 120.500 0.064 0.000 2.240 65 R HA 0.027 4.367 4.340 0.000 0.000 0.203 65 R C 0.903 177.265 176.300 0.103 0.000 1.011 65 R CA 1.329 57.466 56.100 0.061 0.000 1.007 65 R CB 0.558 30.876 30.300 0.031 0.000 0.911 65 R HN 0.267 nan 8.270 nan 0.000 0.468 66 V N -2.239 117.778 119.914 0.173 0.000 2.914 66 V HA 0.345 4.465 4.120 0.000 0.000 0.314 66 V C 0.148 176.404 176.094 0.269 0.000 1.084 66 V CA -0.915 61.510 62.300 0.207 0.000 0.963 66 V CB 2.237 34.191 31.823 0.219 0.000 1.025 66 V HN -0.192 nan 8.190 nan 0.000 0.432 67 D N 1.739 122.226 120.400 0.145 0.000 2.194 67 D HA 0.393 5.033 4.640 0.000 0.000 0.204 67 D C 0.740 177.013 176.300 -0.044 0.000 0.964 67 D CA 1.934 55.951 54.000 0.028 0.000 0.846 67 D CB 0.454 41.255 40.800 0.002 0.000 0.962 67 D HN 1.034 nan 8.370 nan 0.000 0.490 68 A N -0.579 122.326 122.820 0.143 0.000 2.602 68 A HA 0.687 5.007 4.320 0.000 0.000 0.290 68 A C -1.768 176.037 177.584 0.368 0.000 1.114 68 A CA -0.590 51.574 52.037 0.211 0.000 0.683 68 A CB 1.047 20.102 19.000 0.092 0.000 1.281 68 A HN 0.060 nan 8.150 nan 0.000 0.416 69 L N 0.801 122.271 121.223 0.411 0.000 2.362 69 L HA 0.612 4.952 4.340 0.000 0.000 0.275 69 L C -1.172 175.883 176.870 0.309 0.000 0.998 69 L CA -0.440 54.607 54.840 0.345 0.000 0.820 69 L CB 1.753 44.019 42.059 0.345 0.000 1.270 69 L HN 0.636 nan 8.230 nan 0.000 0.415 70 I N 4.157 124.869 120.570 0.237 0.000 2.336 70 I HA 0.362 4.532 4.170 0.000 0.000 0.292 70 I C -0.686 175.562 176.117 0.219 0.000 0.991 70 I CA -0.760 60.673 61.300 0.222 0.000 1.227 70 I CB 1.771 39.873 38.000 0.169 0.000 1.366 70 I HN 0.153 nan 8.210 nan 0.000 0.466 71 V N 6.235 126.290 119.914 0.235 0.000 2.325 71 V HA 0.505 4.625 4.120 0.000 0.000 0.280 71 V C 0.448 176.646 176.094 0.174 0.000 1.016 71 V CA -0.532 61.882 62.300 0.191 0.000 0.818 71 V CB 1.158 33.078 31.823 0.161 0.000 1.019 71 V HN 0.850 nan 8.190 nan 0.000 0.434 72 A N 3.090 126.008 122.820 0.163 0.000 2.286 72 A HA 0.689 5.009 4.320 0.000 0.000 0.286 72 A C 0.644 178.270 177.584 0.070 0.000 1.097 72 A CA -0.106 51.985 52.037 0.090 0.000 0.821 72 A CB -0.048 18.998 19.000 0.077 0.000 1.076 72 A HN 1.077 nan 8.150 nan 0.000 0.490 73 H N -0.449 118.670 119.070 0.083 0.000 2.880 73 H HA -0.125 4.431 4.556 0.000 0.000 0.304 73 H C 0.550 175.879 175.328 0.000 0.000 1.259 73 H CA 0.710 56.766 56.048 0.014 0.000 1.153 73 H CB -2.650 27.090 29.762 -0.037 0.000 1.395 73 H HN 1.039 nan 8.280 nan 0.000 0.420 74 T N -0.816 113.813 114.554 0.124 0.000 2.930 74 T HA 0.405 4.755 4.350 0.000 0.000 0.306 74 T C 0.763 175.443 174.700 -0.033 0.000 1.045 74 T CA -0.491 61.626 62.100 0.028 0.000 1.134 74 T CB 2.092 70.974 68.868 0.023 0.000 0.961 74 T HN 0.525 nan 8.240 nan 0.000 0.545 75 Q N 1.917 121.665 119.800 -0.086 0.000 2.378 75 Q HA 0.441 4.781 4.340 0.000 0.000 0.276 75 Q C -2.457 173.464 176.000 -0.132 0.000 1.083 75 Q CA -2.578 53.156 55.803 -0.116 0.000 0.856 75 Q CB 0.944 29.609 28.738 -0.122 0.000 1.383 75 Q HN 0.221 nan 8.270 nan 0.000 0.458 76 P HA -0.219 nan 4.420 nan 0.000 0.211 76 P C -0.403 176.891 177.300 -0.009 0.000 1.181 76 P CA 1.568 64.670 63.100 0.003 0.000 0.929 76 P CB 0.079 31.843 31.700 0.107 0.000 0.789 77 E N 0.690 120.825 120.200 -0.108 0.000 2.052 77 E HA 0.136 4.486 4.350 0.000 0.000 0.283 77 E C -0.346 176.005 176.600 -0.414 0.000 1.071 77 E CA 0.197 56.436 56.400 -0.269 0.000 0.851 77 E CB 0.002 29.499 29.700 -0.338 0.000 1.066 77 E HN 0.200 nan 8.360 nan 0.000 0.396 78 D N 3.447 123.620 120.400 -0.378 0.000 2.454 78 D HA 0.112 4.752 4.640 0.000 0.000 0.247 78 D C 0.245 176.357 176.300 -0.313 0.000 1.129 78 D CA -0.628 53.168 54.000 -0.340 0.000 0.877 78 D CB 0.335 40.999 40.800 -0.226 0.000 1.082 78 D HN 0.097 nan 8.370 nan 0.000 0.537 79 F N 2.164 122.023 119.950 -0.152 0.000 2.269 79 F HA -0.043 4.484 4.527 0.000 0.000 0.301 79 F C 2.402 177.984 175.800 -0.364 0.000 1.082 79 F CA 0.706 58.620 58.000 -0.144 0.000 1.360 79 F CB -0.152 38.857 39.000 0.015 0.000 1.041 79 F HN 0.274 nan 8.300 nan 0.000 0.512 80 R N 0.157 120.373 120.500 -0.473 0.000 2.062 80 R HA -0.103 4.237 4.340 0.000 0.000 0.231 80 R C 2.225 178.360 176.300 -0.275 0.000 1.136 80 R CA 1.429 57.176 56.100 -0.587 0.000 0.948 80 R CB -0.761 29.230 30.300 -0.515 0.000 0.845 80 R HN 0.270 nan 8.270 nan 0.000 0.430 81 L N 0.821 121.870 121.223 -0.290 0.000 2.012 81 L HA -0.247 4.093 4.340 0.000 0.000 0.210 81 L C 2.574 179.274 176.870 -0.283 0.000 1.073 81 L CA 1.542 56.147 54.840 -0.392 0.000 0.748 81 L CB -0.603 41.272 42.059 -0.307 0.000 0.891 81 L HN 0.261 nan 8.230 nan 0.000 0.431 82 Q N -1.026 118.699 119.800 -0.125 0.000 2.096 82 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 82 Q C 2.136 178.160 176.000 0.039 0.000 0.982 82 Q CA 2.087 57.883 55.803 -0.011 0.000 0.850 82 Q CB -0.404 28.380 28.738 0.077 0.000 0.901 82 Q HN 0.490 nan 8.270 nan 0.000 0.422 83 Y N 1.926 122.210 120.300 -0.027 0.000 2.097 83 Y HA -0.235 4.315 4.550 0.000 0.000 0.282 83 Y C 1.730 177.615 175.900 -0.025 0.000 1.152 83 Y CA 1.626 59.743 58.100 0.029 0.000 1.136 83 Y CB -0.178 38.367 38.460 0.142 0.000 0.975 83 Y HN 0.130 nan 8.280 nan 0.000 0.498 84 L N 0.064 121.147 121.223 -0.232 0.000 2.554 84 L HA 0.138 4.478 4.340 0.000 0.000 0.226 84 L C 1.999 178.780 176.870 -0.149 0.000 1.137 84 L CA 1.283 55.939 54.840 -0.307 0.000 0.863 84 L CB -1.615 40.343 42.059 -0.170 0.000 0.985 84 L HN 0.319 nan 8.230 nan 0.000 0.451 85 Q N 1.683 121.400 119.800 -0.138 0.000 2.049 85 Q HA -0.185 4.155 4.340 0.000 0.000 0.198 85 Q C 2.230 178.249 176.000 0.031 0.000 0.971 85 Q CA 1.810 57.652 55.803 0.066 0.000 0.833 85 Q CB -0.025 28.772 28.738 0.098 0.000 0.896 85 Q HN 0.727 nan 8.270 nan 0.000 0.434 86 K N -0.561 119.813 120.400 -0.042 0.000 2.365 86 K HA -0.160 4.160 4.320 0.000 0.000 0.199 86 K C 1.570 178.122 176.600 -0.080 0.000 1.045 86 K CA 1.289 57.552 56.287 -0.040 0.000 0.962 86 K CB 0.123 32.606 32.500 -0.029 0.000 0.759 86 K HN 0.110 nan 8.250 nan 0.000 0.469 87 Q N 1.089 120.793 119.800 -0.159 0.000 2.319 87 Q HA 0.094 4.434 4.340 0.000 0.000 0.202 87 Q C -0.547 175.470 176.000 0.029 0.000 0.896 87 Q CA -0.015 55.707 55.803 -0.135 0.000 0.942 87 Q CB 0.214 28.741 28.738 -0.352 0.000 1.083 87 Q HN 0.329 nan 8.270 nan 0.000 0.510 88 N N 0.209 118.951 118.700 0.070 0.000 2.688 88 N HA -0.247 4.493 4.740 0.000 0.000 0.258 88 N C -1.697 173.923 175.510 0.184 0.000 1.016 88 N CA 0.512 53.637 53.050 0.126 0.000 0.747 88 N CB -1.184 37.349 38.487 0.075 0.000 0.895 88 N HN 0.295 nan 8.380 nan 0.000 0.543 89 F N 0.760 120.770 119.950 0.099 0.000 2.469 89 F HA 0.516 5.043 4.527 0.000 0.000 0.332 89 F C -1.814 174.139 175.800 0.255 0.000 1.103 89 F CA -2.174 55.903 58.000 0.128 0.000 0.979 89 F CB 1.393 40.442 39.000 0.083 0.000 1.137 89 F HN -0.017 nan 8.300 nan 0.000 0.463 90 P HA 0.115 nan 4.420 nan 0.000 0.261 90 P C -1.386 176.076 177.300 0.269 0.000 1.203 90 P CA 0.557 63.635 63.100 -0.037 0.000 0.767 90 P CB -0.119 31.438 31.700 -0.238 0.000 0.785 91 F N 2.699 122.725 119.950 0.127 0.000 2.641 91 F HA 0.710 5.237 4.527 0.000 0.000 0.308 91 F C -2.211 173.684 175.800 0.159 0.000 1.105 91 F CA -1.664 56.444 58.000 0.180 0.000 0.964 91 F CB 1.154 40.292 39.000 0.230 0.000 1.294 91 F HN 0.108 nan 8.300 nan 0.000 0.442 92 L N 3.333 124.690 121.223 0.224 0.000 2.362 92 L HA 0.939 5.279 4.340 0.000 0.000 0.275 92 L C -1.025 176.052 176.870 0.345 0.000 0.998 92 L CA -0.648 54.280 54.840 0.146 0.000 0.820 92 L CB 1.750 43.868 42.059 0.099 0.000 1.270 92 L HN 1.035 nan 8.230 nan 0.000 0.415 93 A N 4.944 128.004 122.820 0.400 0.000 2.260 93 A HA 0.618 4.938 4.320 0.000 0.000 0.314 93 A C -0.872 176.928 177.584 0.359 0.000 1.257 93 A CA -0.471 51.833 52.037 0.445 0.000 0.871 93 A CB 0.431 19.783 19.000 0.587 0.000 1.166 93 A HN 0.604 nan 8.150 nan 0.000 0.522 94 L N 3.300 124.685 121.223 0.269 0.000 2.387 94 L HA 0.552 4.892 4.340 0.000 0.000 0.267 94 L C 0.932 177.908 176.870 0.177 0.000 1.197 94 L CA 1.198 56.163 54.840 0.208 0.000 1.070 94 L CB -0.708 41.458 42.059 0.179 0.000 1.349 94 L HN 1.204 nan 8.230 nan 0.000 0.422 95 G N 2.314 111.222 108.800 0.179 0.000 2.371 95 G HA2 -0.003 3.957 3.960 0.000 0.000 0.663 95 G HA3 -0.003 3.957 3.960 0.000 0.000 0.663 95 G C -0.834 174.101 174.900 0.058 0.000 1.311 95 G CA -1.080 44.083 45.100 0.106 0.000 0.985 95 G HN 0.305 nan 8.290 nan 0.000 0.566 96 R N -0.850 119.598 120.500 -0.086 0.000 2.892 96 R HA 0.890 5.230 4.340 0.000 0.000 0.265 96 R C -0.171 176.009 176.300 -0.200 0.000 1.025 96 R CA -0.457 55.529 56.100 -0.190 0.000 0.982 96 R CB 2.147 32.151 30.300 -0.493 0.000 1.185 96 R HN 0.707 nan 8.270 nan 0.000 0.484 97 S N -0.941 114.602 115.700 -0.261 0.000 2.688 97 S HA 0.373 4.843 4.470 0.000 0.000 0.275 97 S C -1.756 172.566 174.600 -0.462 0.000 1.175 97 S CA -0.760 57.208 58.200 -0.387 0.000 0.818 97 S CB 1.051 64.023 63.200 -0.379 0.000 1.157 97 S HN 0.573 nan 8.310 nan 0.000 0.482 98 H N 1.909 120.890 119.070 -0.148 0.000 2.690 98 H HA 0.481 5.037 4.556 0.000 0.000 0.280 98 H C -0.938 174.334 175.328 -0.092 0.000 1.138 98 H CA -0.038 55.963 56.048 -0.079 0.000 1.241 98 H CB -0.006 29.718 29.762 -0.062 0.000 1.394 98 H HN 0.257 nan 8.280 nan 0.000 0.489 99 L N 3.911 125.149 121.223 0.024 0.000 2.362 99 L HA 0.290 4.630 4.340 0.000 0.000 0.271 99 L C -1.279 175.661 176.870 0.117 0.000 1.002 99 L CA -1.933 52.919 54.840 0.020 0.000 0.818 99 L CB 2.258 44.261 42.059 -0.093 0.000 1.298 99 L HN 0.278 nan 8.230 nan 0.000 0.420 100 P HA -0.024 nan 4.420 nan 0.000 0.219 100 P C -0.455 176.917 177.300 0.119 0.000 1.150 100 P CA 1.160 64.319 63.100 0.098 0.000 0.814 100 P CB 0.263 32.008 31.700 0.075 0.000 0.787 101 K N -0.785 119.701 120.400 0.144 0.000 2.281 101 K HA 0.484 4.804 4.320 0.000 0.000 0.242 101 K C -2.792 173.948 176.600 0.234 0.000 0.971 101 K CA -2.501 53.879 56.287 0.155 0.000 0.834 101 K CB 0.681 33.258 32.500 0.127 0.000 1.181 101 K HN -0.236 nan 8.250 nan 0.000 0.435 102 P HA 0.011 nan 4.420 nan 0.000 0.268 102 P C -1.359 176.102 177.300 0.268 0.000 1.204 102 P CA 0.147 63.377 63.100 0.217 0.000 0.768 102 P CB 0.059 31.812 31.700 0.088 0.000 0.842 103 Y N 0.412 120.786 120.300 0.123 0.000 2.524 103 Y HA 0.804 5.354 4.550 0.000 0.000 0.344 103 Y C -0.348 175.555 175.900 0.006 0.000 1.012 103 Y CA -2.061 56.055 58.100 0.027 0.000 1.068 103 Y CB 1.070 39.651 38.460 0.203 0.000 1.249 103 Y HN 0.381 nan 8.280 nan 0.000 0.468 104 A N 4.591 127.295 122.820 -0.193 0.000 2.409 104 A HA 0.517 4.837 4.320 0.000 0.000 0.262 104 A C -0.748 176.822 177.584 -0.023 0.000 1.113 104 A CA -0.348 51.541 52.037 -0.246 0.000 0.790 104 A CB -0.188 18.662 19.000 -0.251 0.000 1.046 104 A HN 0.914 nan 8.150 nan 0.000 0.496 105 W N 1.091 122.291 121.300 -0.166 0.000 3.167 105 W HA 0.671 5.331 4.660 -0.000 0.000 0.324 105 W C -2.570 173.971 176.519 0.037 0.000 1.230 105 W CA -1.435 55.896 57.345 -0.024 0.000 1.184 105 W CB 0.935 30.377 29.460 -0.030 0.000 1.414 105 W HN 0.525 nan 8.180 nan 0.000 0.551 106 F N 3.257 123.347 119.950 0.235 0.000 2.507 106 F HA 0.630 5.157 4.527 0.000 0.000 0.325 106 F C -1.301 174.603 175.800 0.173 0.000 1.116 106 F CA -1.213 56.807 58.000 0.033 0.000 0.930 106 F CB 1.567 40.459 39.000 -0.180 0.000 1.146 106 F HN 0.433 nan 8.300 nan 0.000 0.447 107 D N 3.577 123.960 120.400 -0.028 0.000 2.683 107 D HA 0.305 4.945 4.640 0.000 0.000 0.246 107 D C -1.707 174.491 176.300 -0.169 0.000 1.238 107 D CA -0.267 53.675 54.000 -0.095 0.000 0.759 107 D CB 1.355 42.225 40.800 0.115 0.000 1.349 107 D HN 0.209 nan 8.370 nan 0.000 0.426 108 F N 0.814 120.743 119.950 -0.034 0.000 2.379 108 F HA 0.229 4.756 4.527 0.000 0.000 0.332 108 F C 1.187 177.076 175.800 0.149 0.000 1.096 108 F CA -0.572 57.492 58.000 0.106 0.000 1.105 108 F CB 0.939 40.002 39.000 0.105 0.000 1.189 108 F HN 0.109 nan 8.300 nan 0.000 0.515 109 D N 2.977 123.601 120.400 0.374 0.000 2.482 109 D HA -0.042 4.598 4.640 0.000 0.000 0.244 109 D C 0.930 177.424 176.300 0.323 0.000 1.242 109 D CA 0.328 54.506 54.000 0.297 0.000 1.097 109 D CB -0.153 40.805 40.800 0.263 0.000 1.109 109 D HN 0.423 nan 8.370 nan 0.000 0.510 110 N N 1.604 120.475 118.700 0.285 0.000 2.069 110 N HA -0.237 4.503 4.740 0.000 0.000 0.191 110 N C 1.552 177.226 175.510 0.274 0.000 1.031 110 N CA 1.012 54.216 53.050 0.257 0.000 0.852 110 N CB -0.393 38.189 38.487 0.159 0.000 1.018 110 N HN 0.638 nan 8.380 nan 0.000 0.423 111 H N 0.851 120.008 119.070 0.145 0.000 2.289 111 H HA -0.096 4.460 4.556 0.000 0.000 0.296 111 H C 2.015 177.430 175.328 0.145 0.000 1.091 111 H CA 2.363 58.483 56.048 0.119 0.000 1.274 111 H CB -0.119 29.692 29.762 0.081 0.000 1.364 111 H HN 0.274 nan 8.280 nan 0.000 0.490 112 A N 0.278 123.310 122.820 0.354 0.000 1.883 112 A HA -0.149 4.171 4.320 0.000 0.000 0.217 112 A C 2.660 180.376 177.584 0.219 0.000 1.186 112 A CA 1.695 53.893 52.037 0.268 0.000 0.624 112 A CB -1.579 17.558 19.000 0.227 0.000 0.822 112 A HN 0.662 nan 8.150 nan 0.000 0.444 113 G N -0.399 108.565 108.800 0.273 0.000 2.628 113 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 113 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 113 G C 1.853 176.920 174.900 0.278 0.000 1.240 113 G CA 2.152 47.424 45.100 0.287 0.000 0.792 113 G HN 0.995 nan 8.290 nan 0.000 0.593 114 A N 0.321 123.359 122.820 0.364 0.000 1.917 114 A HA -0.099 4.221 4.320 0.000 0.000 0.219 114 A C 2.725 180.412 177.584 0.172 0.000 1.182 114 A CA 2.656 54.876 52.037 0.305 0.000 0.633 114 A CB -0.841 18.284 19.000 0.209 0.000 0.819 114 A HN 0.378 nan 8.150 nan 0.000 0.448 115 S N -0.201 115.553 115.700 0.090 0.000 2.370 115 S HA -0.146 4.324 4.470 0.000 0.000 0.226 115 S C 1.820 176.472 174.600 0.087 0.000 1.033 115 S CA 1.586 59.824 58.200 0.064 0.000 1.011 115 S CB -0.511 62.737 63.200 0.080 0.000 0.852 115 S HN 0.512 nan 8.310 nan 0.000 0.457 116 L N 1.145 122.424 121.223 0.093 0.000 2.017 116 L HA -0.166 4.174 4.340 0.000 0.000 0.208 116 L C 2.818 179.724 176.870 0.061 0.000 1.073 116 L CA 1.263 56.144 54.840 0.067 0.000 0.745 116 L CB -0.748 41.340 42.059 0.049 0.000 0.894 116 L HN 0.328 nan 8.230 nan 0.000 0.432 117 A N -0.314 122.550 122.820 0.073 0.000 1.908 117 A HA -0.181 4.139 4.320 0.000 0.000 0.218 117 A C 2.349 179.988 177.584 0.093 0.000 1.181 117 A CA 2.057 54.138 52.037 0.072 0.000 0.627 117 A CB -0.929 18.132 19.000 0.101 0.000 0.818 117 A HN 0.203 nan 8.150 nan 0.000 0.445 118 V N -0.190 119.797 119.914 0.121 0.000 2.261 118 V HA -0.290 3.830 4.120 0.000 0.000 0.246 118 V C 2.484 178.626 176.094 0.080 0.000 1.047 118 V CA 2.502 64.871 62.300 0.115 0.000 1.015 118 V CB -0.695 31.187 31.823 0.097 0.000 0.642 118 V HN 0.553 nan 8.190 nan 0.000 0.446 119 K N -0.284 120.155 120.400 0.065 0.000 2.152 119 K HA -0.234 4.086 4.320 0.000 0.000 0.206 119 K C 2.297 178.930 176.600 0.056 0.000 1.048 119 K CA 1.529 57.849 56.287 0.054 0.000 0.933 119 K CB -0.219 32.310 32.500 0.048 0.000 0.721 119 K HN 0.238 nan 8.250 nan 0.000 0.447 120 R N 1.121 121.654 120.500 0.056 0.000 2.066 120 R HA -0.044 4.296 4.340 0.000 0.000 0.232 120 R C 1.773 178.120 176.300 0.078 0.000 1.131 120 R CA 1.525 57.657 56.100 0.053 0.000 0.955 120 R CB -0.664 29.659 30.300 0.039 0.000 0.851 120 R HN 0.144 nan 8.270 nan 0.000 0.432 121 L N 0.229 121.506 121.223 0.091 0.000 2.141 121 L HA -0.101 4.239 4.340 0.000 0.000 0.209 121 L C 2.364 179.341 176.870 0.177 0.000 1.094 121 L CA 0.952 55.884 54.840 0.153 0.000 0.763 121 L CB -0.485 41.620 42.059 0.077 0.000 0.908 121 L HN 0.177 nan 8.230 nan 0.000 0.437 122 L N -0.340 120.951 121.223 0.114 0.000 2.017 122 L HA -0.225 4.115 4.340 0.000 0.000 0.208 122 L C 2.523 179.431 176.870 0.063 0.000 1.073 122 L CA 1.488 56.379 54.840 0.086 0.000 0.745 122 L CB -0.530 41.565 42.059 0.059 0.000 0.894 122 L HN 0.280 nan 8.230 nan 0.000 0.432 123 E N 0.048 120.282 120.200 0.056 0.000 2.153 123 E HA -0.187 4.163 4.350 0.000 0.000 0.194 123 E C 2.133 178.752 176.600 0.031 0.000 0.988 123 E CA 0.873 57.295 56.400 0.037 0.000 0.811 123 E CB -0.051 29.669 29.700 0.035 0.000 0.746 123 E HN 0.473 nan 8.360 nan 0.000 0.466 124 L N -0.698 120.558 121.223 0.054 0.000 2.599 124 L HA 0.095 4.435 4.340 0.000 0.000 0.230 124 L C 1.342 178.174 176.870 -0.064 0.000 1.141 124 L CA 0.453 55.315 54.840 0.036 0.000 0.877 124 L CB 0.105 42.241 42.059 0.128 0.000 1.009 124 L HN 0.334 nan 8.230 nan 0.000 0.447 125 G N -1.281 107.488 108.800 -0.051 0.000 2.159 125 G HA2 -0.204 3.756 3.960 0.000 0.000 0.227 125 G HA3 -0.204 3.756 3.960 0.000 0.000 0.227 125 G C 0.139 174.949 174.900 -0.150 0.000 0.986 125 G CA -0.572 44.462 45.100 -0.110 0.000 0.651 125 G HN 0.354 nan 8.290 nan 0.000 0.523 126 H N 0.182 119.267 119.070 0.026 0.000 2.548 126 H HA 0.477 5.033 4.556 0.000 0.000 0.331 126 H C 1.093 176.448 175.328 0.045 0.000 1.093 126 H CA 0.561 56.629 56.048 0.034 0.000 1.367 126 H CB 1.541 31.322 29.762 0.032 0.000 1.455 126 H HN 0.446 nan 8.280 nan 0.000 0.519 127 Q N 1.716 121.622 119.800 0.178 0.000 2.404 127 Q HA 0.148 4.488 4.340 0.000 0.000 0.262 127 Q C 0.263 176.374 176.000 0.184 0.000 0.846 127 Q CA 0.037 55.925 55.803 0.142 0.000 0.978 127 Q CB 0.920 29.714 28.738 0.093 0.000 1.156 127 Q HN 0.358 nan 8.270 nan 0.000 0.548 128 R N 1.353 121.983 120.500 0.217 0.000 3.268 128 R HA 0.276 4.616 4.340 0.000 0.000 0.217 128 R C -0.851 175.526 176.300 0.129 0.000 1.568 128 R CA 0.119 56.405 56.100 0.310 0.000 1.322 128 R CB -0.131 30.365 30.300 0.326 0.000 1.280 128 R HN 0.107 nan 8.270 nan 0.000 0.667 129 I N 1.282 121.954 120.570 0.169 0.000 2.412 129 I HA 0.415 4.585 4.170 0.000 0.000 0.296 129 I C 0.183 176.364 176.117 0.107 0.000 0.987 129 I CA -0.642 60.711 61.300 0.089 0.000 1.180 129 I CB 1.907 40.013 38.000 0.175 0.000 1.340 129 I HN 0.388 nan 8.210 nan 0.000 0.455 130 A N 5.990 128.756 122.820 -0.091 0.000 2.337 130 A HA 0.779 5.099 4.320 0.000 0.000 0.331 130 A C -1.385 176.117 177.584 -0.136 0.000 1.137 130 A CA -0.377 51.569 52.037 -0.153 0.000 0.807 130 A CB 1.148 19.933 19.000 -0.358 0.000 1.250 130 A HN 0.580 nan 8.150 nan 0.000 0.468 131 F N 1.923 121.590 119.950 -0.471 0.000 2.507 131 F HA 0.550 5.077 4.527 0.000 0.000 0.328 131 F C -0.833 174.766 175.800 -0.336 0.000 1.136 131 F CA -0.573 57.060 58.000 -0.611 0.000 0.930 131 F CB 2.021 40.181 39.000 -1.400 0.000 1.166 131 F HN 0.325 nan 8.300 nan 0.000 0.436 132 V N 5.072 124.611 119.914 -0.626 0.000 2.333 132 V HA 0.401 4.521 4.120 0.000 0.000 0.274 132 V C -0.072 175.676 176.094 -0.577 0.000 1.028 132 V CA -0.440 61.610 62.300 -0.416 0.000 0.851 132 V CB 0.941 32.585 31.823 -0.297 0.000 1.000 132 V HN 0.773 nan 8.190 nan 0.000 0.456 133 S N 3.286 118.838 115.700 -0.248 0.000 2.549 133 S HA 0.488 4.958 4.470 0.000 0.000 0.297 133 S C 0.163 174.728 174.600 -0.059 0.000 1.115 133 S CA -0.362 57.790 58.200 -0.080 0.000 1.059 133 S CB 1.405 64.745 63.200 0.232 0.000 1.046 133 S HN 0.776 nan 8.310 nan 0.000 0.506 134 T N 3.139 117.664 114.554 -0.049 0.000 2.870 134 T HA 0.072 4.422 4.350 0.000 0.000 0.300 134 T C -0.027 174.636 174.700 -0.061 0.000 0.989 134 T CA 0.095 62.163 62.100 -0.054 0.000 1.139 134 T CB 0.301 69.145 68.868 -0.040 0.000 0.920 134 T HN 0.553 nan 8.240 nan 0.000 0.537 135 D N 2.833 123.200 120.400 -0.055 0.000 2.688 135 D HA 0.417 5.057 4.640 0.000 0.000 0.228 135 D C -0.258 175.997 176.300 -0.075 0.000 1.116 135 D CA -0.145 53.823 54.000 -0.054 0.000 1.023 135 D CB -0.563 40.214 40.800 -0.037 0.000 1.100 135 D HN 0.637 nan 8.370 nan 0.000 0.487 136 A N 1.792 124.545 122.820 -0.111 0.000 2.594 136 A HA 0.562 4.882 4.320 0.000 0.000 0.291 136 A C 0.507 177.990 177.584 -0.169 0.000 1.105 136 A CA -0.757 51.196 52.037 -0.140 0.000 0.694 136 A CB 1.259 20.153 19.000 -0.177 0.000 1.291 136 A HN 0.288 nan 8.150 nan 0.000 0.410 137 R N 0.347 120.753 120.500 -0.158 0.000 2.359 137 R HA 0.201 4.541 4.340 0.000 0.000 0.231 137 R C 0.568 176.762 176.300 -0.177 0.000 0.913 137 R CA 0.184 56.200 56.100 -0.140 0.000 1.075 137 R CB -0.311 29.930 30.300 -0.098 0.000 1.087 137 R HN 0.735 nan 8.270 nan 0.000 0.515 138 I N -2.001 118.414 120.570 -0.259 0.000 2.713 138 I HA 0.172 4.342 4.170 0.000 0.000 0.300 138 I C 1.003 176.915 176.117 -0.342 0.000 1.009 138 I CA -0.100 61.037 61.300 -0.273 0.000 1.305 138 I CB 1.724 39.572 38.000 -0.253 0.000 1.430 138 I HN -0.151 nan 8.210 nan 0.000 0.546 139 S N 3.033 118.612 115.700 -0.203 0.000 2.370 139 S HA -0.213 4.257 4.470 0.000 0.000 0.226 139 S C 1.507 176.036 174.600 -0.118 0.000 1.033 139 S CA 1.935 60.051 58.200 -0.141 0.000 1.011 139 S CB -0.643 62.500 63.200 -0.096 0.000 0.852 139 S HN 0.889 nan 8.310 nan 0.000 0.457 140 Y N 1.286 121.554 120.300 -0.054 0.000 2.256 140 Y HA -0.081 4.469 4.550 0.000 0.000 0.288 140 Y C 1.959 177.820 175.900 -0.064 0.000 1.155 140 Y CA 0.485 58.548 58.100 -0.062 0.000 1.203 140 Y CB -1.269 37.142 38.460 -0.082 0.000 0.980 140 Y HN -0.004 nan 8.280 nan 0.000 0.530 141 V N 1.360 120.958 119.914 -0.527 0.000 2.231 141 V HA -0.363 3.757 4.120 0.000 0.000 0.250 141 V C 2.228 178.276 176.094 -0.077 0.000 1.058 141 V CA 2.569 64.697 62.300 -0.286 0.000 1.022 141 V CB -0.844 30.767 31.823 -0.353 0.000 0.640 141 V HN 0.497 nan 8.190 nan 0.000 0.445 142 D N -1.203 119.145 120.400 -0.087 0.000 2.234 142 D HA -0.125 4.515 4.640 0.000 0.000 0.205 142 D C 2.234 178.538 176.300 0.007 0.000 0.962 142 D CA 0.888 54.870 54.000 -0.029 0.000 0.855 142 D CB -0.030 40.755 40.800 -0.026 0.000 0.951 142 D HN 0.538 nan 8.370 nan 0.000 0.500 143 Q N -0.579 119.236 119.800 0.026 0.000 2.172 143 Q HA 0.024 4.364 4.340 0.000 0.000 0.200 143 Q C 2.160 178.194 176.000 0.058 0.000 0.964 143 Q CA 0.727 56.579 55.803 0.082 0.000 0.855 143 Q CB 0.178 28.976 28.738 0.101 0.000 0.918 143 Q HN 0.216 nan 8.270 nan 0.000 0.444 144 R N 0.243 120.776 120.500 0.056 0.000 2.093 144 R HA -0.008 4.332 4.340 0.000 0.000 0.224 144 R C 2.313 178.564 176.300 -0.081 0.000 1.101 144 R CA 0.608 56.753 56.100 0.075 0.000 0.979 144 R CB -0.252 30.147 30.300 0.165 0.000 0.877 144 R HN 0.204 nan 8.270 nan 0.000 0.441 145 L N 1.004 122.172 121.223 -0.092 0.000 2.012 145 L HA -0.239 4.101 4.340 0.000 0.000 0.210 145 L C 2.171 178.884 176.870 -0.262 0.000 1.073 145 L CA 1.597 56.254 54.840 -0.305 0.000 0.748 145 L CB -0.120 41.896 42.059 -0.071 0.000 0.891 145 L HN 0.166 nan 8.230 nan 0.000 0.431 146 Q N -0.156 119.562 119.800 -0.137 0.000 2.119 146 Q HA -0.108 4.232 4.340 0.000 0.000 0.201 146 Q C 2.161 177.984 176.000 -0.296 0.000 0.972 146 Q CA 1.428 57.167 55.803 -0.106 0.000 0.847 146 Q CB -0.696 28.067 28.738 0.043 0.000 0.903 146 Q HN 0.700 nan 8.270 nan 0.000 0.433 147 G N -0.127 108.331 108.800 -0.569 0.000 2.462 147 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 147 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 147 G C 1.320 176.011 174.900 -0.350 0.000 1.121 147 G CA 1.015 45.606 45.100 -0.848 0.000 0.758 147 G HN 0.444 nan 8.290 nan 0.000 0.559 148 Y N 1.338 121.368 120.300 -0.452 0.000 2.177 148 Y HA -0.024 4.526 4.550 0.000 0.000 0.291 148 Y C 2.785 178.530 175.900 -0.257 0.000 1.117 148 Y CA 1.859 59.718 58.100 -0.402 0.000 1.114 148 Y CB -0.634 37.317 38.460 -0.849 0.000 1.017 148 Y HN 0.109 nan 8.280 nan 0.000 0.505 149 V N 0.201 119.883 119.914 -0.386 0.000 2.380 149 V HA -0.313 3.807 4.120 0.000 0.000 0.251 149 V C 1.995 177.923 176.094 -0.277 0.000 1.063 149 V CA 2.612 64.687 62.300 -0.376 0.000 1.055 149 V CB -0.988 30.756 31.823 -0.132 0.000 0.657 149 V HN 0.669 nan 8.190 nan 0.000 0.455 150 Q N 0.085 119.771 119.800 -0.190 0.000 2.269 150 Q HA 0.047 4.387 4.340 0.000 0.000 0.201 150 Q C 1.178 177.131 176.000 -0.078 0.000 0.946 150 Q CA 0.953 56.706 55.803 -0.083 0.000 0.877 150 Q CB 0.114 28.864 28.738 0.020 0.000 0.963 150 Q HN 0.785 nan 8.270 nan 0.000 0.472 154 E N 2.185 122.364 120.200 -0.035 0.000 2.478 154 E HA 0.305 4.655 4.350 0.000 0.000 0.198 154 E C 1.576 178.170 176.600 -0.010 0.000 1.046 154 E CA 0.765 57.157 56.400 -0.014 0.000 0.870 154 E CB -0.091 29.608 29.700 -0.001 0.000 0.818 154 E HN 0.708 nan 8.360 nan 0.000 0.527 155 A N -0.230 122.579 122.820 -0.018 0.000 2.275 155 A HA 0.362 4.682 4.320 0.000 0.000 0.212 155 A C 1.706 179.285 177.584 -0.007 0.000 1.201 155 A CA 0.613 52.645 52.037 -0.008 0.000 0.843 155 A CB -0.043 18.953 19.000 -0.007 0.000 0.873 155 A HN 0.295 nan 8.150 nan 0.000 0.492 156 G N -1.263 107.529 108.800 -0.014 0.000 2.195 156 G HA2 -0.217 3.743 3.960 0.000 0.000 0.246 156 G HA3 -0.217 3.743 3.960 0.000 0.000 0.246 156 G C 0.248 175.140 174.900 -0.013 0.000 0.984 156 G CA 0.429 45.522 45.100 -0.011 0.000 0.633 156 G HN 0.421 nan 8.290 nan 0.000 0.525 160 L N 1.483 122.482 121.223 -0.374 0.000 2.483 160 L HA 0.438 4.778 4.340 0.000 0.000 0.276 160 L C 1.247 177.893 176.870 -0.373 0.000 1.213 160 L CA -0.218 54.301 54.840 -0.535 0.000 0.843 160 L CB 0.320 41.805 42.059 -0.956 0.000 1.107 160 L HN 0.664 nan 8.230 nan 0.000 0.487 161 A N 2.579 125.282 122.820 -0.196 0.000 2.561 161 A HA 0.364 4.684 4.320 0.000 0.000 0.251 161 A C 1.217 178.787 177.584 -0.023 0.000 1.062 161 A CA 0.760 52.754 52.037 -0.071 0.000 0.761 161 A CB -0.629 18.341 19.000 -0.049 0.000 0.986 161 A HN 1.117 nan 8.150 nan 0.000 0.510 162 G N 1.411 110.257 108.800 0.077 0.000 2.278 162 G HA2 -0.292 3.668 3.960 0.000 0.000 0.210 162 G HA3 -0.292 3.668 3.960 0.000 0.000 0.210 162 G C 0.914 175.986 174.900 0.288 0.000 1.000 162 G CA 0.561 45.755 45.100 0.156 0.000 0.635 162 G HN 0.734 nan 8.290 nan 0.000 0.495 163 Y N 0.247 120.583 120.300 0.060 0.000 2.352 163 Y HA 0.266 4.816 4.550 0.000 0.000 0.292 163 Y C 1.699 177.651 175.900 0.086 0.000 1.136 163 Y CA 0.454 58.603 58.100 0.083 0.000 1.227 163 Y CB 0.262 38.802 38.460 0.133 0.000 0.991 163 Y HN 0.196 nan 8.280 nan 0.000 0.545 164 L N 2.392 123.769 121.223 0.257 0.000 2.288 164 L HA 0.170 4.510 4.340 0.000 0.000 0.283 164 L C -0.798 176.136 176.870 0.107 0.000 1.072 164 L CA -0.395 54.550 54.840 0.174 0.000 0.862 164 L CB 0.162 42.338 42.059 0.195 0.000 1.245 164 L HN 0.099 nan 8.230 nan 0.000 0.432 165 Q N 3.647 123.481 119.800 0.056 0.000 2.271 165 Q HA 0.345 4.685 4.340 0.000 0.000 0.258 165 Q C -0.873 175.131 176.000 0.007 0.000 0.936 165 Q CA -0.549 55.264 55.803 0.018 0.000 0.909 165 Q CB 2.515 31.237 28.738 -0.026 0.000 1.253 165 Q HN 0.361 nan 8.270 nan 0.000 0.440 166 K N 0.767 121.172 120.400 0.009 0.000 2.159 166 K HA 0.771 5.091 4.320 0.000 0.000 0.266 166 K C -1.318 175.271 176.600 -0.018 0.000 0.975 166 K CA -0.231 56.054 56.287 -0.003 0.000 0.865 166 K CB 1.609 34.113 32.500 0.006 0.000 1.087 166 K HN 0.687 nan 8.250 nan 0.000 0.446 167 A N 2.479 125.280 122.820 -0.032 0.000 2.572 167 A HA 0.369 4.689 4.320 0.000 0.000 0.295 167 A C -1.546 176.019 177.584 -0.031 0.000 1.072 167 A CA -0.811 51.208 52.037 -0.030 0.000 0.691 167 A CB 1.128 20.106 19.000 -0.036 0.000 1.291 167 A HN 0.686 nan 8.150 nan 0.000 0.404 168 D N 1.765 122.152 120.400 -0.022 0.000 2.458 168 D HA 0.285 4.925 4.640 0.000 0.000 0.243 168 D C -1.876 174.410 176.300 -0.023 0.000 1.146 168 D CA -0.898 53.089 54.000 -0.023 0.000 0.877 168 D CB 0.878 41.670 40.800 -0.014 0.000 1.176 168 D HN 0.186 nan 8.370 nan 0.000 0.461 169 P HA 0.077 nan 4.420 nan 0.000 0.231 169 P C -0.738 176.555 177.300 -0.012 0.000 1.756 169 P CA -0.110 62.977 63.100 -0.022 0.000 0.990 169 P CB -0.575 31.116 31.700 -0.015 0.000 1.973 170 T N -2.740 111.809 114.554 -0.009 0.000 2.841 170 T HA 0.394 4.744 4.350 0.000 0.000 0.296 170 T C 1.177 175.880 174.700 0.005 0.000 1.166 170 T CA -0.941 61.158 62.100 -0.002 0.000 1.007 170 T CB 1.909 70.776 68.868 -0.002 0.000 1.253 170 T HN -0.098 nan 8.240 nan 0.000 0.511 171 R N 0.328 120.832 120.500 0.007 0.000 2.091 171 R HA 0.009 4.349 4.340 0.000 0.000 0.238 171 R C -0.880 175.445 176.300 0.042 0.000 1.136 171 R CA 1.752 57.864 56.100 0.020 0.000 0.959 171 R CB -1.366 28.936 30.300 0.004 0.000 0.856 171 R HN 0.529 nan 8.270 nan 0.000 0.437 172 P HA -0.080 nan 4.420 nan 0.000 0.220 172 P C 1.033 178.375 177.300 0.071 0.000 1.148 172 P CA 1.455 64.574 63.100 0.031 0.000 0.803 172 P CB -0.118 31.578 31.700 -0.007 0.000 0.782 173 G N -0.153 108.669 108.800 0.037 0.000 2.414 173 G HA2 -0.182 3.778 3.960 0.000 0.000 0.215 173 G HA3 -0.182 3.778 3.960 0.000 0.000 0.215 173 G C 1.807 176.720 174.900 0.022 0.000 1.188 173 G CA 0.853 45.966 45.100 0.022 0.000 0.783 173 G HN 0.311 nan 8.290 nan 0.000 0.537 174 G N -0.105 108.706 108.800 0.019 0.000 2.476 174 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 174 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 174 G C 1.626 176.541 174.900 0.024 0.000 1.164 174 G CA 1.185 46.285 45.100 -0.001 0.000 0.768 174 G HN 0.388 nan 8.290 nan 0.000 0.560 175 Y N 1.027 121.303 120.300 -0.040 0.000 2.069 175 Y HA -0.177 4.373 4.550 0.000 0.000 0.278 175 Y C 2.710 178.592 175.900 -0.030 0.000 1.175 175 Y CA 1.916 59.996 58.100 -0.033 0.000 1.134 175 Y CB -0.279 38.166 38.460 -0.025 0.000 0.965 175 Y HN 0.132 nan 8.280 nan 0.000 0.498 176 L N -1.090 120.207 121.223 0.122 0.000 2.156 176 L HA -0.144 4.196 4.340 0.000 0.000 0.208 176 L C 2.703 179.555 176.870 -0.029 0.000 1.095 176 L CA 0.877 55.748 54.840 0.052 0.000 0.770 176 L CB -0.859 41.246 42.059 0.076 0.000 0.914 176 L HN 0.274 nan 8.230 nan 0.000 0.439 177 A N 0.274 123.073 122.820 -0.036 0.000 1.902 177 A HA -0.186 4.134 4.320 0.000 0.000 0.217 177 A C 2.566 180.094 177.584 -0.092 0.000 1.181 177 A CA 1.747 53.750 52.037 -0.057 0.000 0.623 177 A CB -0.722 18.238 19.000 -0.067 0.000 0.818 177 A HN 0.380 nan 8.150 nan 0.000 0.443 178 A N -0.800 121.939 122.820 -0.135 0.000 1.883 178 A HA -0.121 4.199 4.320 0.000 0.000 0.217 178 A C 2.478 179.956 177.584 -0.177 0.000 1.186 178 A CA 2.209 54.139 52.037 -0.177 0.000 0.624 178 A CB -0.972 17.882 19.000 -0.243 0.000 0.822 178 A HN 0.442 nan 8.150 nan 0.000 0.444 179 S N -1.007 114.569 115.700 -0.206 0.000 2.368 179 S HA -0.125 4.345 4.470 0.000 0.000 0.225 179 S C 2.128 176.683 174.600 -0.075 0.000 1.030 179 S CA 1.233 59.341 58.200 -0.154 0.000 0.999 179 S CB -0.284 62.833 63.200 -0.139 0.000 0.844 179 S HN 0.582 nan 8.310 nan 0.000 0.459 180 R N 0.480 120.948 120.500 -0.054 0.000 2.081 180 R HA 0.000 4.340 4.340 0.000 0.000 0.235 180 R C 2.202 178.496 176.300 -0.009 0.000 1.131 180 R CA 1.129 57.217 56.100 -0.019 0.000 0.960 180 R CB -0.467 29.828 30.300 -0.008 0.000 0.856 180 R HN 0.363 nan 8.270 nan 0.000 0.436 181 L N 0.495 121.701 121.223 -0.030 0.000 2.093 181 L HA -0.155 4.186 4.340 0.000 0.000 0.208 181 L C 2.269 179.130 176.870 -0.015 0.000 1.085 181 L CA 0.988 55.817 54.840 -0.019 0.000 0.755 181 L CB -0.234 41.777 42.059 -0.080 0.000 0.904 181 L HN 0.211 nan 8.230 nan 0.000 0.435 182 L N -0.679 120.518 121.223 -0.043 0.000 2.217 182 L HA -0.095 4.245 4.340 0.000 0.000 0.211 182 L C 2.548 179.412 176.870 -0.010 0.000 1.107 182 L CA 0.734 55.552 54.840 -0.037 0.000 0.783 182 L CB -0.476 41.544 42.059 -0.065 0.000 0.919 182 L HN 0.218 nan 8.230 nan 0.000 0.442 183 A N -0.358 122.459 122.820 -0.005 0.000 2.208 183 A HA 0.143 4.463 4.320 0.000 0.000 0.209 183 A C 1.134 178.732 177.584 0.024 0.000 1.161 183 A CA -0.072 51.969 52.037 0.007 0.000 0.782 183 A CB -0.290 18.712 19.000 0.003 0.000 0.816 183 A HN 0.217 nan 8.150 nan 0.000 0.477 184 L N -0.210 121.040 121.223 0.044 0.000 2.482 184 L HA 0.010 4.350 4.340 0.000 0.000 0.273 184 L C 1.535 178.440 176.870 0.058 0.000 1.228 184 L CA -0.206 54.674 54.840 0.067 0.000 0.827 184 L CB 0.264 42.403 42.059 0.133 0.000 1.099 184 L HN 0.393 nan 8.230 nan 0.000 0.494 185 E N 0.722 120.950 120.200 0.048 0.000 2.150 185 E HA -0.090 4.260 4.350 0.000 0.000 0.193 185 E C -0.118 176.512 176.600 0.050 0.000 0.985 185 E CA 0.954 57.376 56.400 0.037 0.000 0.814 185 E CB 0.237 29.949 29.700 0.021 0.000 0.752 185 E HN 0.367 nan 8.360 nan 0.000 0.466 186 V N 2.770 122.730 119.914 0.077 0.000 2.313 186 V HA 0.207 4.327 4.120 0.000 0.000 0.262 186 V C -2.458 173.760 176.094 0.207 0.000 1.011 186 V CA -1.577 60.788 62.300 0.108 0.000 0.858 186 V CB 0.557 32.429 31.823 0.081 0.000 1.104 186 V HN -0.006 nan 8.190 nan 0.000 0.456 187 P HA 0.136 nan 4.420 nan 0.000 0.267 187 P C -2.263 175.089 177.300 0.088 0.000 1.200 187 P CA -0.628 62.542 63.100 0.116 0.000 0.772 187 P CB -0.083 31.640 31.700 0.038 0.000 0.855 188 P HA -0.059 nan 4.420 nan 0.000 0.269 188 P C 0.618 177.865 177.300 -0.088 0.000 1.217 188 P CA 0.396 63.313 63.100 -0.304 0.000 0.783 188 P CB 0.262 31.623 31.700 -0.565 0.000 0.898 189 T N -2.587 111.960 114.554 -0.012 0.000 3.040 189 T HA 0.474 4.824 4.350 0.000 0.000 0.250 189 T C 0.514 175.163 174.700 -0.085 0.000 1.058 189 T CA 0.106 62.246 62.100 0.066 0.000 0.988 189 T CB 0.013 69.036 68.868 0.257 0.000 0.993 189 T HN 0.643 nan 8.240 nan 0.000 0.519 190 A N 0.703 123.395 122.820 -0.214 0.000 2.574 190 A HA 0.746 5.066 4.320 0.000 0.000 0.297 190 A C -1.427 176.022 177.584 -0.226 0.000 1.062 190 A CA -0.986 50.851 52.037 -0.334 0.000 0.686 190 A CB 1.212 19.836 19.000 -0.627 0.000 1.285 190 A HN 0.411 nan 8.150 nan 0.000 0.403 191 I N 2.076 122.529 120.570 -0.195 0.000 2.465 191 I HA 0.453 4.623 4.170 0.000 0.000 0.291 191 I C -0.761 175.271 176.117 -0.142 0.000 1.014 191 I CA -0.436 60.760 61.300 -0.174 0.000 1.093 191 I CB 1.903 39.796 38.000 -0.178 0.000 1.267 191 I HN 0.511 nan 8.210 nan 0.000 0.431 192 I N 4.503 124.995 120.570 -0.131 0.000 2.412 192 I HA 0.361 4.531 4.170 0.000 0.000 0.296 192 I C 0.158 176.078 176.117 -0.329 0.000 0.987 192 I CA -0.439 60.789 61.300 -0.120 0.000 1.180 192 I CB 2.121 40.163 38.000 0.071 0.000 1.340 192 I HN 0.570 nan 8.210 nan 0.000 0.455 193 T N -0.148 114.242 114.554 -0.273 0.000 2.792 193 T HA 0.218 4.568 4.350 0.000 0.000 0.280 193 T C 0.554 175.076 174.700 -0.297 0.000 0.990 193 T CA -0.736 61.143 62.100 -0.368 0.000 0.960 193 T CB 1.709 70.450 68.868 -0.213 0.000 0.939 193 T HN 0.596 nan 8.240 nan 0.000 0.439 194 D N 1.311 121.399 120.400 -0.520 0.000 2.347 194 D HA -0.192 4.448 4.640 0.000 0.000 0.189 194 D C 1.065 177.305 176.300 -0.100 0.000 1.020 194 D CA 2.202 56.042 54.000 -0.266 0.000 0.875 194 D CB -0.249 40.406 40.800 -0.241 0.000 0.928 194 D HN 0.984 nan 8.370 nan 0.000 0.454 195 C N -1.991 117.272 119.300 -0.062 0.000 0.000 195 C HA 0.702 5.162 4.460 0.000 0.000 0.000 195 C C -0.118 174.870 174.990 -0.003 0.000 0.000 195 C CA -0.891 58.117 59.018 -0.016 0.000 0.000 195 C CB 0.741 28.468 27.740 -0.021 0.000 0.000 195 C HN 0.448 nan 8.230 nan 0.000 0.000 199 G N 0.030 108.797 108.800 -0.055 0.000 2.513 199 G HA2 -0.375 3.585 3.960 0.000 0.000 0.219 199 G HA3 -0.375 3.585 3.960 0.000 0.000 0.219 199 G C 1.131 176.013 174.900 -0.030 0.000 1.160 199 G CA 1.651 46.719 45.100 -0.052 0.000 0.767 199 G HN 0.443 nan 8.290 nan 0.000 0.571 200 D N 0.019 120.410 120.400 -0.014 0.000 2.144 200 D HA 0.001 4.641 4.640 0.000 0.000 0.199 200 D C 2.616 178.933 176.300 0.029 0.000 0.984 200 D CA 1.523 55.526 54.000 0.004 0.000 0.834 200 D CB -0.580 40.223 40.800 0.006 0.000 0.955 200 D HN 0.235 nan 8.370 nan 0.000 0.465 201 G N -0.000 108.820 108.800 0.034 0.000 2.453 201 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 201 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 201 G C 1.825 176.768 174.900 0.073 0.000 1.201 201 G CA 1.132 46.287 45.100 0.091 0.000 0.784 201 G HN 0.269 nan 8.290 nan 0.000 0.545 202 V N 1.878 121.784 119.914 -0.013 0.000 2.231 202 V HA -0.243 3.877 4.120 0.000 0.000 0.250 202 V C 3.396 179.457 176.094 -0.055 0.000 1.058 202 V CA 2.445 64.703 62.300 -0.070 0.000 1.022 202 V CB -1.161 30.604 31.823 -0.097 0.000 0.640 202 V HN 0.516 nan 8.190 nan 0.000 0.445 203 A N -0.505 122.298 122.820 -0.029 0.000 1.892 203 A HA -0.267 4.053 4.320 0.000 0.000 0.218 203 A C 2.465 180.055 177.584 0.011 0.000 1.188 203 A CA 2.524 54.550 52.037 -0.018 0.000 0.631 203 A CB -0.933 18.059 19.000 -0.013 0.000 0.822 203 A HN 0.532 nan 8.150 nan 0.000 0.447 204 S N -0.132 115.604 115.700 0.060 0.000 2.368 204 S HA -0.193 4.277 4.470 0.000 0.000 0.226 204 S C 2.338 177.027 174.600 0.148 0.000 1.044 204 S CA 1.650 59.926 58.200 0.128 0.000 1.062 204 S CB -0.687 62.637 63.200 0.207 0.000 0.931 204 S HN 0.882 nan 8.310 nan 0.000 0.440 205 A N 1.323 124.178 122.820 0.058 0.000 1.883 205 A HA -0.064 4.256 4.320 0.000 0.000 0.217 205 A C 2.182 179.679 177.584 -0.145 0.000 1.186 205 A CA 1.416 53.296 52.037 -0.263 0.000 0.624 205 A CB -0.866 17.691 19.000 -0.738 0.000 0.822 205 A HN 0.456 nan 8.150 nan 0.000 0.444 206 L N -0.803 120.357 121.223 -0.104 0.000 2.079 206 L HA -0.229 4.111 4.340 0.000 0.000 0.210 206 L C 2.414 179.264 176.870 -0.034 0.000 1.081 206 L CA 1.889 56.685 54.840 -0.073 0.000 0.752 206 L CB -0.554 41.466 42.059 -0.064 0.000 0.896 206 L HN 0.503 nan 8.230 nan 0.000 0.433 207 D N 0.237 120.631 120.400 -0.010 0.000 2.084 207 D HA -0.241 4.400 4.640 0.000 0.000 0.196 207 D C 2.114 178.425 176.300 0.018 0.000 0.985 207 D CA 1.202 55.206 54.000 0.007 0.000 0.826 207 D CB 0.094 40.905 40.800 0.019 0.000 0.978 207 D HN 0.007 nan 8.370 nan 0.000 0.456 208 K N 0.254 120.678 120.400 0.041 0.000 2.211 208 K HA -0.028 4.292 4.320 0.000 0.000 0.204 208 K C 1.517 178.133 176.600 0.026 0.000 1.047 208 K CA 1.604 57.924 56.287 0.054 0.000 0.935 208 K CB -0.397 32.176 32.500 0.121 0.000 0.728 208 K HN 0.118 nan 8.250 nan 0.000 0.452 209 A N -0.644 122.176 122.820 -0.000 0.000 2.178 209 A HA 0.353 4.673 4.320 0.000 0.000 0.211 209 A C 1.559 179.138 177.584 -0.010 0.000 1.157 209 A CA 0.569 52.598 52.037 -0.015 0.000 0.780 209 A CB -0.377 18.595 19.000 -0.047 0.000 0.828 209 A HN 0.626 nan 8.150 nan 0.000 0.476 210 G N -1.503 107.294 108.800 -0.006 0.000 2.157 210 G HA2 -0.205 3.755 3.960 0.000 0.000 0.239 210 G HA3 -0.205 3.755 3.960 0.000 0.000 0.239 210 G C 0.415 175.311 174.900 -0.007 0.000 0.982 210 G CA 0.391 45.489 45.100 -0.003 0.000 0.650 210 G HN 0.566 nan 8.290 nan 0.000 0.527 211 L N -0.309 120.906 121.223 -0.015 0.000 3.014 211 L HA 0.557 4.897 4.340 0.000 0.000 0.263 211 L C 0.581 177.439 176.870 -0.019 0.000 1.207 211 L CA -0.328 54.502 54.840 -0.017 0.000 1.017 211 L CB 0.761 42.804 42.059 -0.026 0.000 1.360 211 L HN 0.217 nan 8.230 nan 0.000 0.560 212 L N 1.214 122.426 121.223 -0.017 0.000 2.282 212 L HA 0.829 5.169 4.340 0.000 0.000 0.288 212 L C 0.606 177.470 176.870 -0.009 0.000 1.033 212 L CA 0.265 55.095 54.840 -0.018 0.000 0.807 212 L CB 0.901 42.950 42.059 -0.017 0.000 1.209 212 L HN 0.194 nan 8.230 nan 0.000 0.423 213 G N 2.786 111.581 108.800 -0.008 0.000 2.819 213 G HA2 0.337 4.297 3.960 0.000 0.000 0.682 213 G HA3 0.337 4.297 3.960 0.000 0.000 0.682 213 G C 0.406 175.309 174.900 0.004 0.000 1.481 213 G CA -0.373 44.726 45.100 -0.002 0.000 0.904 213 G HN 2.030 nan 8.290 nan 0.000 0.563 214 G N 0.050 108.855 108.800 0.008 0.000 2.543 214 G HA2 -0.201 3.759 3.960 0.000 0.000 0.286 214 G HA3 -0.201 3.759 3.960 0.000 0.000 0.286 214 G C 0.635 175.545 174.900 0.017 0.000 1.153 214 G CA 1.079 46.185 45.100 0.010 0.000 0.968 214 G HN 1.706 nan 8.290 nan 0.000 0.544 215 E N 1.864 122.073 120.200 0.015 0.000 2.496 215 E HA 0.404 4.754 4.350 0.000 0.000 0.202 215 E C 1.336 177.951 176.600 0.025 0.000 1.021 215 E CA 0.248 56.661 56.400 0.021 0.000 1.015 215 E CB 0.574 30.282 29.700 0.014 0.000 1.102 215 E HN 0.650 nan 8.360 nan 0.000 0.452 216 G N 1.166 109.978 108.800 0.020 0.000 2.735 216 G HA2 0.324 4.284 3.960 0.000 0.000 0.192 216 G HA3 0.324 4.284 3.960 0.000 0.000 0.192 216 G C 0.135 175.049 174.900 0.024 0.000 1.547 216 G CA -0.550 44.559 45.100 0.014 0.000 1.080 216 G HN 0.079 nan 8.290 nan 0.000 0.569 217 I N 0.660 121.226 120.570 -0.005 0.000 2.336 217 I HA 0.222 4.392 4.170 0.000 0.000 0.292 217 I C 0.237 176.317 176.117 -0.061 0.000 0.991 217 I CA -0.176 61.107 61.300 -0.029 0.000 1.227 217 I CB 1.829 39.794 38.000 -0.058 0.000 1.366 217 I HN 0.166 nan 8.210 nan 0.000 0.466 218 S N 6.121 121.753 115.700 -0.114 0.000 2.576 218 S HA 0.439 4.909 4.470 0.000 0.000 0.276 218 S C -0.517 173.991 174.600 -0.152 0.000 1.339 218 S CA -0.267 57.849 58.200 -0.139 0.000 1.039 218 S CB 0.855 63.909 63.200 -0.244 0.000 0.902 218 S HN 0.358 nan 8.310 nan 0.000 0.516 219 L N 4.310 125.471 121.223 -0.104 0.000 2.476 219 L HA 0.636 4.976 4.340 0.000 0.000 0.269 219 L C -1.544 175.281 176.870 -0.076 0.000 0.965 219 L CA -0.120 54.662 54.840 -0.097 0.000 0.845 219 L CB 1.160 43.170 42.059 -0.082 0.000 1.259 219 L HN 0.620 nan 8.230 nan 0.000 0.403 220 I N 4.805 125.331 120.570 -0.074 0.000 2.418 220 I HA 0.739 4.909 4.170 0.000 0.000 0.287 220 I C -0.256 175.826 176.117 -0.059 0.000 1.008 220 I CA -0.640 60.625 61.300 -0.058 0.000 1.104 220 I CB 1.970 39.947 38.000 -0.039 0.000 1.264 220 I HN 0.811 nan 8.210 nan 0.000 0.438 221 A N 5.909 128.694 122.820 -0.059 0.000 2.331 221 A HA 0.513 4.833 4.320 0.000 0.000 0.320 221 A C -1.074 176.490 177.584 -0.033 0.000 1.138 221 A CA -0.417 51.594 52.037 -0.042 0.000 0.790 221 A CB 0.538 19.513 19.000 -0.043 0.000 1.206 221 A HN 0.627 nan 8.150 nan 0.000 0.470 222 Y N 2.147 122.399 120.300 -0.080 0.000 2.717 222 Y HA -0.015 4.535 4.550 0.000 0.000 0.330 222 Y C 0.639 176.488 175.900 -0.086 0.000 1.217 222 Y CA 1.711 59.767 58.100 -0.074 0.000 1.506 222 Y CB 0.210 38.627 38.460 -0.072 0.000 1.268 222 Y HN 0.927 nan 8.280 nan 0.000 0.561 223 D N 2.938 123.309 120.400 -0.048 0.000 2.911 223 D HA -0.226 4.414 4.640 0.000 0.000 0.227 223 D C 0.912 177.185 176.300 -0.045 0.000 1.164 223 D CA 1.157 55.131 54.000 -0.044 0.000 0.782 223 D CB -1.276 39.525 40.800 0.002 0.000 1.094 223 D HN 1.075 nan 8.370 nan 0.000 0.425 224 G N -0.315 108.448 108.800 -0.061 0.000 2.578 224 G HA2 -0.336 3.624 3.960 0.000 0.000 0.284 224 G HA3 -0.336 3.624 3.960 0.000 0.000 0.284 224 G C 0.136 175.019 174.900 -0.029 0.000 1.283 224 G CA 0.202 45.273 45.100 -0.047 0.000 0.944 224 G HN 0.393 nan 8.290 nan 0.000 0.558 225 L N 2.845 124.054 121.223 -0.024 0.000 2.418 225 L HA 0.373 4.713 4.340 0.000 0.000 0.265 225 L C -1.064 175.800 176.870 -0.010 0.000 1.143 225 L CA -1.645 53.186 54.840 -0.015 0.000 0.809 225 L CB 1.126 43.177 42.059 -0.013 0.000 1.124 225 L HN 0.506 nan 8.230 nan 0.000 0.456 226 P HA 0.043 nan 4.420 nan 0.000 0.271 226 P C -0.625 176.676 177.300 0.002 0.000 1.244 226 P CA -0.235 62.865 63.100 0.001 0.000 0.793 226 P CB 0.696 32.399 31.700 0.005 0.000 0.984 227 D N -0.799 119.605 120.400 0.006 0.000 2.317 227 D HA -0.103 4.537 4.640 0.000 0.000 0.211 227 D C 0.721 177.026 176.300 0.008 0.000 0.966 227 D CA 1.034 55.038 54.000 0.007 0.000 0.876 227 D CB -0.279 40.528 40.800 0.012 0.000 0.927 227 D HN 0.488 nan 8.370 nan 0.000 0.519 228 D N -0.428 119.977 120.400 0.008 0.000 2.525 228 D HA 0.038 4.678 4.640 0.000 0.000 0.229 228 D C -0.008 176.295 176.300 0.004 0.000 1.202 228 D CA -0.336 53.668 54.000 0.007 0.000 0.828 228 D CB -0.274 40.532 40.800 0.010 0.000 1.008 228 D HN -0.116 nan 8.370 nan 0.000 0.493 229 S N -0.050 115.652 115.700 0.003 0.000 2.592 229 S HA 0.259 4.729 4.470 0.000 0.000 0.271 229 S C 0.929 175.531 174.600 0.002 0.000 1.326 229 S CA -0.580 57.622 58.200 0.002 0.000 1.024 229 S CB 0.699 63.899 63.200 0.001 0.000 0.921 229 S HN 0.293 nan 8.310 nan 0.000 0.527 230 L N 3.121 124.346 121.223 0.003 0.000 2.607 230 L HA 0.280 4.620 4.340 0.000 0.000 0.228 230 L C -0.209 176.663 176.870 0.004 0.000 1.123 230 L CA -0.319 54.522 54.840 0.003 0.000 0.890 230 L CB -0.003 42.057 42.059 0.001 0.000 1.103 230 L HN 0.414 nan 8.230 nan 0.000 0.468 231 L N 0.916 122.142 121.223 0.005 0.000 2.367 231 L HA 0.043 4.383 4.340 0.000 0.000 0.275 231 L C 0.910 177.781 176.870 0.001 0.000 1.129 231 L CA 0.619 55.462 54.840 0.004 0.000 0.839 231 L CB 0.812 42.873 42.059 0.004 0.000 1.133 231 L HN 0.137 nan 8.230 nan 0.000 0.453 232 D N 2.334 122.735 120.400 0.002 0.000 2.144 232 D HA -0.104 4.536 4.640 0.000 0.000 0.200 232 D C 0.975 177.274 176.300 -0.002 0.000 0.978 232 D CA 0.685 54.685 54.000 0.000 0.000 0.833 232 D CB 0.108 40.909 40.800 0.001 0.000 0.961 232 D HN 0.391 nan 8.370 nan 0.000 0.470 233 I N 0.393 120.962 120.570 -0.003 0.000 3.112 233 I HA 0.160 4.330 4.170 0.000 0.000 0.284 233 I C -0.158 175.954 176.117 -0.008 0.000 1.227 233 I CA -0.223 61.074 61.300 -0.006 0.000 1.369 233 I CB 0.546 38.542 38.000 -0.007 0.000 1.376 233 I HN -0.007 nan 8.210 nan 0.000 0.608 234 A N 6.455 129.269 122.820 -0.010 0.000 2.258 234 A HA 0.600 4.920 4.320 0.000 0.000 0.316 234 A C -0.870 176.703 177.584 -0.018 0.000 1.279 234 A CA -0.535 51.494 52.037 -0.014 0.000 0.876 234 A CB 0.574 19.566 19.000 -0.013 0.000 1.170 234 A HN 0.426 nan 8.150 nan 0.000 0.520 235 V N 3.287 123.187 119.914 -0.023 0.000 2.406 235 V HA 0.190 4.310 4.120 0.000 0.000 0.272 235 V C 0.697 176.769 176.094 -0.035 0.000 1.043 235 V CA -0.266 62.016 62.300 -0.029 0.000 0.915 235 V CB 1.197 33.001 31.823 -0.031 0.000 0.988 235 V HN 0.942 nan 8.190 nan 0.000 0.466 236 T N 9.563 124.095 114.554 -0.036 0.000 2.800 236 T HA 0.102 4.452 4.350 0.000 0.000 0.283 236 T C -2.161 172.505 174.700 -0.058 0.000 0.999 236 T CA 0.098 62.174 62.100 -0.041 0.000 1.176 236 T CB 0.246 69.094 68.868 -0.033 0.000 0.973 236 T HN 0.558 nan 8.240 nan 0.000 0.519 237 P HA 0.509 nan 4.420 nan 0.000 0.294 237 P C -0.939 176.265 177.300 -0.158 0.000 1.325 237 P CA -0.981 62.055 63.100 -0.107 0.000 0.978 237 P CB 1.359 33.002 31.700 -0.094 0.000 1.288 238 I N 1.871 122.277 120.570 -0.274 0.000 2.315 238 I HA 0.241 4.411 4.170 0.000 0.000 0.291 238 I C 0.249 176.118 176.117 -0.413 0.000 1.006 238 I CA -0.729 60.316 61.300 -0.425 0.000 1.265 238 I CB 1.111 38.608 38.000 -0.838 0.000 1.387 238 I HN 0.037 nan 8.210 nan 0.000 0.475 239 V N 7.246 127.006 119.914 -0.256 0.000 2.427 239 V HA 0.282 4.402 4.120 0.000 0.000 0.286 239 V C 0.212 176.214 176.094 -0.153 0.000 1.034 239 V CA -0.744 61.453 62.300 -0.170 0.000 0.893 239 V CB 1.564 33.331 31.823 -0.094 0.000 0.982 239 V HN 0.641 nan 8.190 nan 0.000 0.452 240 Q N 3.579 123.266 119.800 -0.188 0.000 2.509 240 Q HA 0.321 4.661 4.340 0.000 0.000 0.236 240 Q C -0.508 175.483 176.000 -0.015 0.000 1.073 240 Q CA -0.484 55.149 55.803 -0.282 0.000 0.867 240 Q CB 0.565 28.750 28.738 -0.922 0.000 1.181 240 Q HN 0.552 nan 8.270 nan 0.000 0.526 241 N N 2.380 121.180 118.700 0.167 0.000 2.400 241 N HA -0.006 4.734 4.740 0.000 0.000 0.278 241 N C -0.496 175.152 175.510 0.230 0.000 1.247 241 N CA 0.330 53.458 53.050 0.131 0.000 0.970 241 N CB 0.642 39.150 38.487 0.034 0.000 1.312 241 N HN 0.372 nan 8.380 nan 0.000 0.488 242 T N 3.142 117.840 114.554 0.240 0.000 4.282 242 T HA 0.017 4.367 4.350 0.000 0.000 0.231 242 T C 1.416 176.161 174.700 0.076 0.000 1.004 242 T CA -0.262 61.995 62.100 0.261 0.000 1.146 242 T CB -0.082 68.899 68.868 0.187 0.000 1.285 242 T HN 0.422 nan 8.240 nan 0.000 0.971 243 R N 0.701 121.182 120.500 -0.031 0.000 2.048 243 R HA 0.095 4.435 4.340 0.000 0.000 0.224 243 R C 1.470 177.724 176.300 -0.077 0.000 1.163 243 R CA 0.373 56.417 56.100 -0.094 0.000 0.956 243 R CB -1.044 29.155 30.300 -0.167 0.000 0.849 243 R HN 0.404 nan 8.270 nan 0.000 0.435 244 T N 0.212 114.706 114.554 -0.100 0.000 2.889 244 T HA 0.272 4.622 4.350 0.000 0.000 0.291 244 T C 0.084 174.898 174.700 0.190 0.000 0.995 244 T CA -0.574 61.537 62.100 0.019 0.000 1.092 244 T CB 0.902 69.788 68.868 0.030 0.000 0.954 244 T HN 0.250 nan 8.240 nan 0.000 0.506 245 S N 2.982 118.761 115.700 0.131 0.000 2.549 245 S HA 0.109 4.579 4.470 0.000 0.000 0.286 245 S C 1.598 176.385 174.600 0.311 0.000 1.314 245 S CA -0.665 57.624 58.200 0.149 0.000 1.062 245 S CB 0.252 63.430 63.200 -0.037 0.000 0.865 245 S HN 0.619 nan 8.310 nan 0.000 0.498 246 V N 6.101 126.233 119.914 0.365 0.000 2.255 246 V HA -0.172 3.948 4.120 0.000 0.000 0.247 246 V C 2.614 178.863 176.094 0.258 0.000 1.051 246 V CA 2.433 64.958 62.300 0.375 0.000 1.018 246 V CB -1.593 30.433 31.823 0.338 0.000 0.641 246 V HN 1.046 nan 8.190 nan 0.000 0.445 247 G N -0.543 108.394 108.800 0.228 0.000 2.556 247 G HA2 -0.393 3.567 3.960 0.000 0.000 0.220 247 G HA3 -0.393 3.567 3.960 0.000 0.000 0.220 247 G C 1.674 176.678 174.900 0.174 0.000 1.156 247 G CA 1.433 46.671 45.100 0.231 0.000 0.766 247 G HN 0.492 nan 8.290 nan 0.000 0.583 248 K N -0.133 120.358 120.400 0.153 0.000 2.062 248 K HA -0.102 4.218 4.320 0.000 0.000 0.205 248 K C 2.565 179.191 176.600 0.042 0.000 1.051 248 K CA 1.555 57.905 56.287 0.105 0.000 0.941 248 K CB -0.149 32.407 32.500 0.093 0.000 0.719 248 K HN 0.337 nan 8.250 nan 0.000 0.440 249 Q N 1.368 121.180 119.800 0.020 0.000 2.084 249 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 249 Q C 1.830 177.688 176.000 -0.237 0.000 0.978 249 Q CA 1.645 57.350 55.803 -0.163 0.000 0.844 249 Q CB -0.197 28.315 28.738 -0.375 0.000 0.898 249 Q HN 0.420 nan 8.270 nan 0.000 0.426 250 I N 0.198 120.703 120.570 -0.108 0.000 2.127 250 I HA -0.306 3.864 4.170 0.000 0.000 0.241 250 I C 2.290 178.390 176.117 -0.027 0.000 1.075 250 I CA 1.137 62.415 61.300 -0.037 0.000 1.334 250 I CB -0.669 37.384 38.000 0.089 0.000 1.040 250 I HN 0.332 nan 8.210 nan 0.000 0.405 251 A N 0.125 122.950 122.820 0.008 0.000 1.908 251 A HA -0.139 4.181 4.320 0.000 0.000 0.218 251 A C 1.798 179.369 177.584 -0.020 0.000 1.181 251 A CA 1.411 53.455 52.037 0.010 0.000 0.627 251 A CB -0.730 18.292 19.000 0.036 0.000 0.818 251 A HN 0.421 nan 8.150 nan 0.000 0.445 255 C N 0.871 120.150 119.300 -0.036 0.000 2.450 255 C HA -0.039 4.421 4.460 0.000 0.000 0.279 255 C C 2.141 177.103 174.990 -0.047 0.000 1.335 255 C CA 1.192 60.189 59.018 -0.034 0.000 1.749 255 C CB -1.004 26.720 27.740 -0.027 0.000 1.963 255 C HN 0.511 nan 8.230 nan 0.000 0.501 256 D N 0.797 121.160 120.400 -0.062 0.000 2.117 256 D HA -0.094 4.546 4.640 0.000 0.000 0.198 256 D C 1.921 178.175 176.300 -0.077 0.000 0.982 256 D CA 0.759 54.716 54.000 -0.073 0.000 0.828 256 D CB -0.340 40.405 40.800 -0.092 0.000 0.967 256 D HN 0.284 nan 8.370 nan 0.000 0.464 257 L N 0.273 121.447 121.223 -0.081 0.000 2.005 257 L HA -0.071 4.269 4.340 0.000 0.000 0.207 257 L C 2.084 178.910 176.870 -0.075 0.000 1.072 257 L CA 1.354 56.142 54.840 -0.086 0.000 0.744 257 L CB -0.403 41.603 42.059 -0.090 0.000 0.895 257 L HN 0.057 nan 8.230 nan 0.000 0.433 258 L N -0.676 120.510 121.223 -0.062 0.000 2.129 258 L HA -0.178 4.162 4.340 0.000 0.000 0.212 258 L C 2.265 179.103 176.870 -0.054 0.000 1.087 258 L CA 1.220 56.024 54.840 -0.059 0.000 0.757 258 L CB -1.322 40.712 42.059 -0.042 0.000 0.896 258 L HN 0.505 nan 8.230 nan 0.000 0.434 259 G N -1.270 107.500 108.800 -0.050 0.000 2.776 259 G HA2 0.184 4.144 3.960 0.000 0.000 0.209 259 G HA3 0.184 4.144 3.960 0.000 0.000 0.209 259 G C 1.219 176.091 174.900 -0.047 0.000 1.145 259 G CA 0.560 45.633 45.100 -0.045 0.000 0.791 259 G HN 0.569 nan 8.290 nan 0.000 0.530 260 G N -0.666 108.101 108.800 -0.055 0.000 2.179 260 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 260 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 260 G C 0.346 175.212 174.900 -0.057 0.000 0.990 260 G CA 0.214 45.282 45.100 -0.054 0.000 0.646 260 G HN 0.646 nan 8.290 nan 0.000 0.517 261 K N 1.172 121.532 120.400 -0.066 0.000 2.448 261 K HA 0.219 4.539 4.320 0.000 0.000 0.278 261 K C 0.115 176.666 176.600 -0.082 0.000 1.009 261 K CA -0.261 55.982 56.287 -0.074 0.000 0.995 261 K CB 0.298 32.747 32.500 -0.085 0.000 0.917 261 K HN 0.134 nan 8.250 nan 0.000 0.481 262 D N 4.746 125.100 120.400 -0.076 0.000 2.487 262 D HA -0.023 4.617 4.640 0.000 0.000 0.243 262 D C -1.720 174.517 176.300 -0.105 0.000 1.154 262 D CA -1.613 52.342 54.000 -0.076 0.000 0.876 262 D CB 1.217 41.978 40.800 -0.064 0.000 1.161 262 D HN 0.325 nan 8.370 nan 0.000 0.478 263 P HA -0.175 nan 4.420 nan 0.000 0.216 263 P C 1.282 178.479 177.300 -0.171 0.000 1.153 263 P CA 1.311 64.319 63.100 -0.153 0.000 0.858 263 P CB 0.194 31.812 31.700 -0.136 0.000 0.789 264 K N 0.190 120.518 120.400 -0.119 0.000 2.173 264 K HA -0.265 4.055 4.320 0.000 0.000 0.207 264 K C 2.096 178.595 176.600 -0.167 0.000 1.046 264 K CA 1.948 58.163 56.287 -0.120 0.000 0.929 264 K CB -0.179 32.282 32.500 -0.064 0.000 0.720 264 K HN 0.097 nan 8.250 nan 0.000 0.453 265 E N 0.471 120.576 120.200 -0.158 0.000 2.152 265 E HA -0.121 4.229 4.350 0.000 0.000 0.192 265 E C 0.469 176.928 176.600 -0.235 0.000 0.983 265 E CA 0.851 57.151 56.400 -0.166 0.000 0.818 265 E CB -0.007 29.618 29.700 -0.126 0.000 0.758 265 E HN 0.292 nan 8.360 nan 0.000 0.467 266 L N 2.369 123.428 121.223 -0.273 0.000 2.648 266 L HA 0.265 4.605 4.340 0.000 0.000 0.238 266 L C -0.451 176.100 176.870 -0.532 0.000 1.316 266 L CA -0.064 54.576 54.840 -0.333 0.000 1.241 266 L CB -0.088 41.814 42.059 -0.263 0.000 1.499 266 L HN 0.135 nan 8.230 nan 0.000 0.411 267 Q N 1.211 120.598 119.800 -0.688 0.000 2.347 267 Q HA 0.449 4.789 4.340 0.000 0.000 0.265 267 Q C -1.056 174.319 176.000 -1.041 0.000 1.024 267 Q CA -0.414 54.595 55.803 -1.323 0.000 0.731 267 Q CB 3.048 30.942 28.738 -1.407 0.000 1.245 267 Q HN 0.128 nan 8.270 nan 0.000 0.472 268 V N 3.895 123.288 119.914 -0.867 0.000 2.378 268 V HA 0.346 4.466 4.120 0.000 0.000 0.288 268 V C -0.823 175.221 176.094 -0.084 0.000 1.016 268 V CA -0.688 61.381 62.300 -0.385 0.000 0.840 268 V CB 1.569 33.148 31.823 -0.406 0.000 0.994 268 V HN 0.581 nan 8.190 nan 0.000 0.431 269 L N 6.051 127.308 121.223 0.056 0.000 2.294 269 L HA 0.636 4.976 4.340 0.000 0.000 0.283 269 L C -1.051 176.013 176.870 0.323 0.000 1.015 269 L CA 0.007 55.006 54.840 0.266 0.000 0.831 269 L CB 0.869 43.138 42.059 0.350 0.000 1.217 269 L HN 0.536 nan 8.230 nan 0.000 0.420 270 W N 3.102 124.376 121.300 -0.043 0.000 2.376 270 W HA 0.484 5.144 4.660 0.000 0.000 0.322 270 W C -0.006 176.548 176.519 0.058 0.000 1.160 270 W CA -0.744 56.538 57.345 -0.104 0.000 1.218 270 W CB 1.075 30.287 29.460 -0.412 0.000 1.205 270 W HN 0.399 nan 8.180 nan 0.000 0.559 271 Q N 4.695 124.693 119.800 0.330 0.000 2.331 271 Q HA 0.337 4.677 4.340 0.000 0.000 0.257 271 Q C -2.023 174.166 176.000 0.314 0.000 0.957 271 Q CA -2.013 53.962 55.803 0.287 0.000 0.923 271 Q CB 0.761 29.600 28.738 0.169 0.000 1.212 271 Q HN 0.046 nan 8.270 nan 0.000 0.443 272 P HA 0.074 nan 4.420 nan 0.000 0.270 272 P C -0.776 176.582 177.300 0.096 0.000 1.223 272 P CA -0.148 63.073 63.100 0.202 0.000 0.785 272 P CB 0.974 32.770 31.700 0.160 0.000 0.923 273 E N 0.276 120.488 120.200 0.019 0.000 2.393 273 E HA 0.487 4.837 4.350 0.000 0.000 0.273 273 E C -1.125 175.443 176.600 -0.053 0.000 0.918 273 E CA -1.117 55.281 56.400 -0.002 0.000 0.773 273 E CB 2.323 32.025 29.700 0.003 0.000 1.275 273 E HN 0.406 nan 8.360 nan 0.000 0.451 274 I N 2.376 122.921 120.570 -0.041 0.000 2.342 274 I HA 0.477 4.647 4.170 0.000 0.000 0.291 274 I C 0.288 176.377 176.117 -0.046 0.000 1.010 274 I CA -0.020 61.246 61.300 -0.058 0.000 1.308 274 I CB 0.741 38.720 38.000 -0.035 0.000 1.400 274 I HN 0.596 nan 8.210 nan 0.000 0.488 275 G N 5.528 114.293 108.800 -0.059 0.000 2.543 275 G HA2 0.369 4.329 3.960 0.000 0.000 0.267 275 G HA3 0.369 4.329 3.960 0.000 0.000 0.267 275 G C -0.918 173.962 174.900 -0.034 0.000 1.406 275 G CA -0.511 44.562 45.100 -0.045 0.000 1.048 275 G HN 0.689 nan 8.290 nan 0.000 0.548 276 E N -1.440 118.742 120.200 -0.029 0.000 2.191 276 E HA 0.583 4.933 4.350 0.000 0.000 0.274 276 E C -0.007 176.580 176.600 -0.022 0.000 0.948 276 E CA -0.360 56.027 56.400 -0.021 0.000 0.802 276 E CB 1.942 31.632 29.700 -0.017 0.000 1.137 276 E HN 0.724 nan 8.360 nan 0.000 0.397 277 G N 0.954 109.743 108.800 -0.017 0.000 2.559 277 G HA2 0.155 4.115 3.960 0.000 0.000 0.291 277 G HA3 0.155 4.115 3.960 0.000 0.000 0.291 277 G C -0.580 174.314 174.900 -0.010 0.000 1.424 277 G CA -0.620 44.470 45.100 -0.017 0.000 0.786 277 G HN 0.504 nan 8.290 nan 0.000 0.485 278 E N -0.710 119.484 120.200 -0.010 0.000 2.481 278 E HA 0.080 4.430 4.350 0.000 0.000 0.198 278 E C 1.304 177.902 176.600 -0.004 0.000 1.027 278 E CA 0.714 57.111 56.400 -0.005 0.000 0.900 278 E CB 0.615 30.312 29.700 -0.005 0.000 0.993 278 E HN 0.466 nan 8.360 nan 0.000 0.482 279 T N -0.932 113.616 114.554 -0.010 0.000 3.215 279 T HA 0.039 4.389 4.350 0.000 0.000 0.271 279 T C -0.130 174.561 174.700 -0.014 0.000 1.012 279 T CA -0.654 61.438 62.100 -0.014 0.000 0.899 279 T CB -0.056 68.796 68.868 -0.027 0.000 1.089 279 T HN 0.004 nan 8.240 nan 0.000 0.552 280 D N 0.425 120.826 120.400 0.002 0.000 2.408 280 D HA 0.487 5.127 4.640 0.000 0.000 0.261 280 D C -0.029 176.304 176.300 0.055 0.000 1.190 280 D CA -0.533 53.478 54.000 0.019 0.000 0.910 280 D CB 1.043 41.847 40.800 0.008 0.000 1.097 280 D HN 0.314 nan 8.370 nan 0.000 0.522 281 G N 0.478 109.339 108.800 0.102 0.000 2.630 281 G HA2 0.483 4.443 3.960 0.000 0.000 0.296 281 G HA3 0.483 4.443 3.960 0.000 0.000 0.296 281 G C -0.354 174.624 174.900 0.129 0.000 1.285 281 G CA -0.820 44.337 45.100 0.096 0.000 0.958 281 G HN 0.278 nan 8.290 nan 0.000 0.479 282 V N 1.052 120.989 119.914 0.037 0.000 2.788 282 V HA -0.017 4.103 4.120 0.000 0.000 0.307 282 V C 0.712 176.734 176.094 -0.121 0.000 1.069 282 V CA -0.398 61.876 62.300 -0.043 0.000 1.173 282 V CB 0.915 32.718 31.823 -0.034 0.000 0.925 282 V HN 0.692 nan 8.190 nan 0.000 0.492 283 N N 4.629 123.133 118.700 -0.328 0.000 2.420 283 N HA 0.149 4.889 4.740 0.000 0.000 0.262 283 N C 0.050 175.466 175.510 -0.157 0.000 1.144 283 N CA -0.013 52.787 53.050 -0.418 0.000 0.952 283 N CB 0.259 38.336 38.487 -0.684 0.000 1.081 283 N HN 0.524 nan 8.380 nan 0.000 0.480 284 R N 4.037 124.496 120.500 -0.068 0.000 2.795 284 R HA 0.282 4.622 4.340 0.000 0.000 0.320 284 R C -0.383 175.916 176.300 -0.002 0.000 1.223 284 R CA -0.307 55.776 56.100 -0.029 0.000 1.305 284 R CB 0.170 30.461 30.300 -0.015 0.000 1.318 284 R HN 0.703 nan 8.270 nan 0.000 0.636 285 R N 0.000 120.502 120.500 0.004 0.000 2.786 285 R HA 0.000 4.340 4.340 0.000 0.000 0.208 285 R CA 0.000 56.113 56.100 0.022 0.000 0.921 285 R CB 0.000 30.322 30.300 0.037 0.000 0.687 285 R HN 0.000 nan 8.270 nan 0.000 0.535