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 2i60_1_Q DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPAT LSVSPGERAT LScRASESVS SDLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGVPA RFSGSGSGAE FTLTISSLQS EDFAVYYcQQ YNNWRYTFGQ DATA SEQUENCE GTRLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.024 0.000 2.045 1 D CA 0.000 54.010 54.000 0.016 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 I N 0.568 121.155 120.570 0.029 0.000 7.450 2 I HA -0.158 4.011 4.170 -0.003 0.000 0.126 2 I C -0.674 175.462 176.117 0.032 0.000 1.700 2 I CA -0.069 61.250 61.300 0.032 0.000 2.278 2 I CB -1.244 36.777 38.000 0.035 0.000 3.393 2 I HN 0.125 nan 8.210 nan 0.000 0.236 3 V N 7.205 127.141 119.914 0.036 0.000 2.432 3 V HA 0.353 4.471 4.120 -0.003 0.000 0.275 3 V C 0.735 176.857 176.094 0.045 0.000 1.043 3 V CA -0.370 61.955 62.300 0.042 0.000 0.925 3 V CB 1.531 33.380 31.823 0.043 0.000 0.985 3 V HN 0.387 nan 8.190 nan 0.000 0.466 4 M N 4.057 123.685 119.600 0.047 0.000 2.264 4 M HA 0.473 4.951 4.480 -0.003 0.000 0.352 4 M C -0.111 176.231 176.300 0.069 0.000 1.173 4 M CA -0.093 55.233 55.300 0.044 0.000 1.075 4 M CB 1.239 33.846 32.600 0.011 0.000 1.621 4 M HN 0.549 nan 8.290 nan 0.000 0.457 5 T N 3.227 117.826 114.554 0.075 0.000 2.841 5 T HA 0.530 4.879 4.350 -0.003 0.000 0.285 5 T C -0.322 174.442 174.700 0.106 0.000 0.991 5 T CA -0.782 61.371 62.100 0.089 0.000 0.966 5 T CB 1.873 70.789 68.868 0.080 0.000 0.962 5 T HN 0.496 nan 8.240 nan 0.000 0.438 6 Q N 1.336 121.208 119.800 0.120 0.000 2.306 6 Q HA 0.762 5.100 4.340 -0.003 0.000 0.265 6 Q C -0.834 175.249 176.000 0.138 0.000 1.022 6 Q CA -0.944 54.952 55.803 0.154 0.000 0.853 6 Q CB 2.035 30.880 28.738 0.177 0.000 1.327 6 Q HN 0.582 nan 8.270 nan 0.000 0.449 7 S N 2.260 118.051 115.700 0.151 0.000 2.547 7 S HA 0.611 5.079 4.470 -0.003 0.000 0.281 7 S C -2.575 172.092 174.600 0.112 0.000 1.118 7 S CA -1.104 57.164 58.200 0.114 0.000 0.947 7 S CB 1.932 65.190 63.200 0.096 0.000 1.053 7 S HN 0.444 nan 8.310 nan 0.000 0.482 8 P HA 0.446 nan 4.420 nan 0.000 0.283 8 P C 0.420 177.768 177.300 0.081 0.000 1.271 8 P CA -0.605 62.540 63.100 0.076 0.000 0.841 8 P CB 1.240 32.977 31.700 0.062 0.000 1.122 9 A N 1.818 124.680 122.820 0.071 0.000 1.883 9 A HA -0.046 4.272 4.320 -0.003 0.000 0.217 9 A C 0.950 178.575 177.584 0.069 0.000 1.186 9 A CA 1.747 53.824 52.037 0.067 0.000 0.624 9 A CB -1.308 17.725 19.000 0.055 0.000 0.822 9 A HN 0.621 nan 8.150 nan 0.000 0.444 10 T N -0.291 114.302 114.554 0.066 0.000 2.840 10 T HA 0.521 4.870 4.350 -0.003 0.000 0.287 10 T C -1.257 173.494 174.700 0.085 0.000 0.991 10 T CA -0.338 61.807 62.100 0.076 0.000 0.964 10 T CB 1.498 70.399 68.868 0.056 0.000 0.954 10 T HN 0.204 nan 8.240 nan 0.000 0.438 11 L N 3.513 124.801 121.223 0.108 0.000 2.305 11 L HA 0.665 5.003 4.340 -0.003 0.000 0.284 11 L C -0.416 176.543 176.870 0.148 0.000 1.013 11 L CA -0.120 54.783 54.840 0.105 0.000 0.819 11 L CB 1.453 43.560 42.059 0.079 0.000 1.227 11 L HN 0.560 nan 8.230 nan 0.000 0.417 12 S N 4.348 120.134 115.700 0.143 0.000 2.433 12 S HA 0.759 5.227 4.470 -0.003 0.000 0.310 12 S C -0.786 173.914 174.600 0.166 0.000 1.097 12 S CA -0.558 57.753 58.200 0.185 0.000 1.103 12 S CB 1.522 64.842 63.200 0.199 0.000 0.992 12 S HN 0.578 nan 8.310 nan 0.000 0.469 13 V N 3.021 123.062 119.914 0.211 0.000 2.888 13 V HA 0.583 4.701 4.120 -0.003 0.000 0.309 13 V C -0.478 175.746 176.094 0.216 0.000 1.114 13 V CA -0.530 61.879 62.300 0.182 0.000 0.940 13 V CB 2.346 34.261 31.823 0.153 0.000 1.021 13 V HN 0.830 nan 8.190 nan 0.000 0.426 14 S N 7.045 122.822 115.700 0.128 0.000 2.580 14 S HA 0.475 4.944 4.470 -0.003 0.000 0.274 14 S C -2.537 172.165 174.600 0.170 0.000 1.329 14 S CA -0.650 57.610 58.200 0.100 0.000 1.036 14 S CB 1.074 64.297 63.200 0.038 0.000 0.919 14 S HN 0.780 nan 8.310 nan 0.000 0.515 15 P HA 0.085 nan 4.420 nan 0.000 0.269 15 P C 1.129 178.478 177.300 0.082 0.000 1.205 15 P CA 1.009 64.242 63.100 0.220 0.000 0.780 15 P CB 0.107 31.909 31.700 0.170 0.000 0.858 16 G N -0.379 108.441 108.800 0.032 0.000 2.270 16 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.268 16 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.268 16 G C 0.319 175.198 174.900 -0.034 0.000 0.982 16 G CA 0.274 45.364 45.100 -0.016 0.000 0.628 16 G HN 0.554 nan 8.290 nan 0.000 0.544 17 E N 0.006 120.195 120.200 -0.018 0.000 2.322 17 E HA 0.415 4.764 4.350 -0.003 0.000 0.257 17 E C 0.650 177.209 176.600 -0.068 0.000 1.155 17 E CA -0.788 55.594 56.400 -0.030 0.000 0.936 17 E CB 0.711 30.411 29.700 -0.000 0.000 1.130 17 E HN 0.461 nan 8.360 nan 0.000 0.465 18 R N 0.102 120.562 120.500 -0.067 0.000 2.297 18 R HA 0.498 4.837 4.340 -0.003 0.000 0.308 18 R C -1.223 175.022 176.300 -0.091 0.000 1.029 18 R CA -0.247 55.796 56.100 -0.095 0.000 0.929 18 R CB 0.686 30.936 30.300 -0.082 0.000 1.046 18 R HN 0.467 nan 8.270 nan 0.000 0.461 19 A N 2.985 125.725 122.820 -0.133 0.000 2.343 19 A HA 0.434 4.753 4.320 -0.003 0.000 0.316 19 A C -0.721 176.767 177.584 -0.159 0.000 1.104 19 A CA -0.703 51.257 52.037 -0.128 0.000 0.768 19 A CB 1.621 20.532 19.000 -0.147 0.000 1.213 19 A HN 0.787 nan 8.150 nan 0.000 0.456 20 T N 0.750 115.230 114.554 -0.122 0.000 2.786 20 T HA 0.666 5.015 4.350 -0.003 0.000 0.283 20 T C -0.702 173.930 174.700 -0.113 0.000 0.992 20 T CA -0.520 61.499 62.100 -0.135 0.000 0.954 20 T CB 0.399 69.213 68.868 -0.089 0.000 0.934 20 T HN 0.292 nan 8.240 nan 0.000 0.440 21 L N 3.242 124.361 121.223 -0.174 0.000 2.331 21 L HA 0.774 5.112 4.340 -0.003 0.000 0.275 21 L C 0.603 177.492 176.870 0.032 0.000 1.022 21 L CA -0.460 54.334 54.840 -0.078 0.000 0.812 21 L CB 2.041 44.022 42.059 -0.130 0.000 1.257 21 L HN 0.996 nan 8.230 nan 0.000 0.435 22 S N 0.344 116.166 115.700 0.205 0.000 2.566 22 S HA 0.811 5.279 4.470 -0.003 0.000 0.298 22 S C -0.791 174.075 174.600 0.443 0.000 1.083 22 S CA -0.824 57.567 58.200 0.319 0.000 0.978 22 S CB 1.836 65.143 63.200 0.178 0.000 1.073 22 S HN 0.788 nan 8.310 nan 0.000 0.491 23 c N 2.163 121.040 118.600 0.460 0.000 2.609 23 c HA 0.817 5.385 4.570 -0.003 0.000 0.313 23 c C -0.821 173.424 174.090 0.257 0.000 1.175 23 c CA -0.337 56.158 56.329 0.276 0.000 1.434 23 c CB 0.870 43.387 42.510 0.013 0.000 2.005 23 c HN 1.112 nan 8.230 nan 0.000 0.471 24 R N 2.976 123.579 120.500 0.172 0.000 2.686 24 R HA 0.773 5.111 4.340 -0.003 0.000 0.283 24 R C -0.711 175.664 176.300 0.124 0.000 0.978 24 R CA -0.210 55.983 56.100 0.155 0.000 0.897 24 R CB 2.114 32.478 30.300 0.107 0.000 1.192 24 R HN 0.950 nan 8.270 nan 0.000 0.457 25 A N 0.686 123.587 122.820 0.135 0.000 2.325 25 A HA 0.306 4.624 4.320 -0.003 0.000 0.333 25 A C 0.732 178.358 177.584 0.070 0.000 1.155 25 A CA -0.545 51.551 52.037 0.098 0.000 0.814 25 A CB 1.274 20.348 19.000 0.123 0.000 1.206 25 A HN 0.862 nan 8.150 nan 0.000 0.482 26 S N 0.164 115.897 115.700 0.054 0.000 2.603 26 S HA 0.091 4.559 4.470 -0.003 0.000 0.229 26 S C 0.365 174.989 174.600 0.040 0.000 0.972 26 S CA 0.819 59.045 58.200 0.043 0.000 0.935 26 S CB -0.623 62.599 63.200 0.038 0.000 0.769 26 S HN 0.977 nan 8.310 nan 0.000 0.536 27 E N -0.486 119.742 120.200 0.046 0.000 2.409 27 E HA 0.340 4.688 4.350 -0.003 0.000 0.280 27 E C -1.224 175.408 176.600 0.053 0.000 1.079 27 E CA -0.885 55.539 56.400 0.042 0.000 0.840 27 E CB 0.408 30.130 29.700 0.036 0.000 1.309 27 E HN -0.074 nan 8.360 nan 0.000 0.447 28 S N 0.416 116.143 115.700 0.045 0.000 2.596 28 S HA 0.061 4.530 4.470 -0.003 0.000 0.298 28 S C 0.311 174.950 174.600 0.064 0.000 1.255 28 S CA -0.057 58.176 58.200 0.054 0.000 1.083 28 S CB 0.224 63.444 63.200 0.034 0.000 0.837 28 S HN 0.407 nan 8.310 nan 0.000 0.499 29 V N 4.860 124.835 119.914 0.101 0.000 3.319 29 V HA 0.163 4.281 4.120 -0.003 0.000 0.317 29 V C 1.118 177.243 176.094 0.052 0.000 1.411 29 V CA 0.703 63.033 62.300 0.051 0.000 1.112 29 V CB -1.033 30.797 31.823 0.011 0.000 1.031 29 V HN 1.135 nan 8.190 nan 0.000 0.448 30 S N 0.801 116.560 115.700 0.098 0.000 4.139 30 S HA -0.361 4.108 4.470 -0.003 0.000 0.603 30 S C 1.421 176.123 174.600 0.171 0.000 1.897 30 S CA 1.978 60.229 58.200 0.084 0.000 4.241 30 S CB -1.399 61.817 63.200 0.026 0.000 0.221 30 S HN 0.551 nan 8.310 nan 0.000 0.488 31 S N 1.001 116.740 115.700 0.066 0.000 2.701 31 S HA 0.299 4.768 4.470 -0.003 0.000 0.242 31 S C -0.940 173.568 174.600 -0.154 0.000 1.025 31 S CA 0.043 58.292 58.200 0.081 0.000 1.016 31 S CB 0.001 63.246 63.200 0.075 0.000 0.977 31 S HN 0.549 nan 8.310 nan 0.000 0.546 32 D N 2.811 122.983 120.400 -0.380 0.000 2.551 32 D HA 0.194 4.833 4.640 -0.003 0.000 0.223 32 D C -0.551 175.028 176.300 -1.202 0.000 1.144 32 D CA 0.194 53.571 54.000 -1.038 0.000 1.025 32 D CB 0.344 40.493 40.800 -1.084 0.000 1.085 32 D HN 0.247 nan 8.370 nan 0.000 0.506 33 L N 1.064 121.815 121.223 -0.786 0.000 2.431 33 L HA 0.737 5.075 4.340 -0.003 0.000 0.266 33 L C -1.529 175.183 176.870 -0.264 0.000 0.978 33 L CA -0.592 53.840 54.840 -0.679 0.000 0.822 33 L CB 1.989 43.276 42.059 -1.286 0.000 1.310 33 L HN 0.165 nan 8.230 nan 0.000 0.409 34 A N 3.611 126.301 122.820 -0.218 0.000 2.498 34 A HA 0.802 5.120 4.320 -0.003 0.000 0.298 34 A C -2.240 175.149 177.584 -0.326 0.000 1.075 34 A CA -0.487 51.477 52.037 -0.121 0.000 0.714 34 A CB 1.209 20.205 19.000 -0.006 0.000 1.299 34 A HN 0.693 nan 8.150 nan 0.000 0.407 35 W N -0.102 121.063 121.300 -0.225 0.000 2.627 35 W HA 0.721 5.379 4.660 -0.003 0.000 0.339 35 W C -1.044 175.271 176.519 -0.340 0.000 1.058 35 W CA 0.057 57.345 57.345 -0.096 0.000 1.223 35 W CB 1.381 30.856 29.460 0.025 0.000 1.389 35 W HN 0.603 nan 8.180 nan 0.000 0.541 36 Y N 0.662 121.206 120.300 0.406 0.000 2.553 36 Y HA 0.356 4.904 4.550 -0.003 0.000 0.347 36 Y C -0.161 175.819 175.900 0.134 0.000 1.019 36 Y CA -1.412 56.829 58.100 0.235 0.000 1.032 36 Y CB 2.246 40.843 38.460 0.229 0.000 1.284 36 Y HN 0.323 nan 8.280 nan 0.000 0.466 37 Q N 2.578 122.418 119.800 0.067 0.000 2.342 37 Q HA 0.512 4.850 4.340 -0.003 0.000 0.267 37 Q C -1.615 174.302 176.000 -0.139 0.000 1.038 37 Q CA -0.845 54.743 55.803 -0.358 0.000 0.832 37 Q CB 2.288 30.768 28.738 -0.430 0.000 1.323 37 Q HN 0.817 nan 8.270 nan 0.000 0.448 38 Q N 3.229 122.921 119.800 -0.181 0.000 2.280 38 Q HA 0.341 4.679 4.340 -0.003 0.000 0.259 38 Q C -1.666 174.321 176.000 -0.021 0.000 0.964 38 Q CA -0.530 55.257 55.803 -0.026 0.000 0.844 38 Q CB 1.715 30.517 28.738 0.107 0.000 1.334 38 Q HN 0.583 nan 8.270 nan 0.000 0.423 39 K N 3.308 123.708 120.400 0.000 0.000 2.087 39 K HA 0.462 4.780 4.320 -0.003 0.000 0.255 39 K C -2.480 174.141 176.600 0.036 0.000 0.988 39 K CA -1.917 54.385 56.287 0.026 0.000 0.915 39 K CB 0.862 33.382 32.500 0.033 0.000 1.043 39 K HN 0.399 nan 8.250 nan 0.000 0.457 40 P HA 0.007 nan 4.420 nan 0.000 0.264 40 P C 0.240 177.557 177.300 0.028 0.000 1.229 40 P CA 0.771 63.896 63.100 0.042 0.000 0.780 40 P CB 0.312 32.041 31.700 0.050 0.000 0.808 41 G N 2.187 110.999 108.800 0.020 0.000 2.176 41 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.232 41 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.232 41 G C 0.013 174.915 174.900 0.004 0.000 0.986 41 G CA -0.389 44.717 45.100 0.010 0.000 0.643 41 G HN 0.528 nan 8.290 nan 0.000 0.522 42 Q N -0.479 119.325 119.800 0.005 0.000 2.495 42 Q HA 0.789 5.127 4.340 -0.003 0.000 0.283 42 Q C 0.219 176.212 176.000 -0.011 0.000 1.097 42 Q CA -0.399 55.404 55.803 -0.000 0.000 0.836 42 Q CB 1.913 30.656 28.738 0.007 0.000 1.426 42 Q HN 0.732 nan 8.270 nan 0.000 0.459 43 A N 1.125 123.936 122.820 -0.016 0.000 2.304 43 A HA 0.596 4.914 4.320 -0.003 0.000 0.271 43 A C -2.295 175.278 177.584 -0.018 0.000 1.091 43 A CA -1.121 50.897 52.037 -0.031 0.000 0.812 43 A CB -0.295 18.688 19.000 -0.029 0.000 1.056 43 A HN 0.386 nan 8.150 nan 0.000 0.489 44 P HA 0.342 nan 4.420 nan 0.000 0.272 44 P C -0.549 176.797 177.300 0.078 0.000 1.230 44 P CA -0.255 62.852 63.100 0.011 0.000 0.788 44 P CB 0.490 32.138 31.700 -0.086 0.000 0.949 45 R N 2.458 123.042 120.500 0.139 0.000 2.534 45 R HA 0.437 4.775 4.340 -0.003 0.000 0.301 45 R C -0.854 175.576 176.300 0.218 0.000 0.961 45 R CA -0.826 55.353 56.100 0.132 0.000 0.871 45 R CB 0.877 31.196 30.300 0.031 0.000 1.170 45 R HN 0.479 nan 8.270 nan 0.000 0.446 46 L N 6.086 127.427 121.223 0.197 0.000 2.416 46 L HA 0.110 4.448 4.340 -0.003 0.000 0.272 46 L C -0.049 176.789 176.870 -0.054 0.000 1.161 46 L CA 0.240 55.103 54.840 0.038 0.000 0.845 46 L CB 0.840 42.947 42.059 0.080 0.000 1.119 46 L HN 0.874 nan 8.230 nan 0.000 0.464 47 L N 5.062 126.206 121.223 -0.131 0.000 2.666 47 L HA 0.314 4.652 4.340 -0.003 0.000 0.184 47 L C -0.055 176.781 176.870 -0.057 0.000 1.092 47 L CA -0.058 54.698 54.840 -0.141 0.000 0.857 47 L CB 0.489 42.410 42.059 -0.229 0.000 1.281 47 L HN 0.442 nan 8.230 nan 0.000 0.489 48 I N -0.238 120.323 120.570 -0.015 0.000 2.730 48 I HA 0.367 4.535 4.170 -0.003 0.000 0.298 48 I C -1.209 174.951 176.117 0.072 0.000 1.089 48 I CA -0.615 60.696 61.300 0.019 0.000 1.041 48 I CB 1.955 40.025 38.000 0.117 0.000 1.235 48 I HN 0.068 nan 8.210 nan 0.000 0.423 49 Y N 0.481 120.799 120.300 0.030 0.000 2.625 49 Y HA 0.709 5.257 4.550 -0.003 0.000 0.338 49 Y C 0.544 176.505 175.900 0.102 0.000 1.123 49 Y CA -0.919 57.215 58.100 0.057 0.000 1.046 49 Y CB 1.350 39.811 38.460 0.002 0.000 1.299 49 Y HN 0.790 nan 8.280 nan 0.000 0.464 50 G N 0.514 109.505 108.800 0.318 0.000 2.155 50 G HA2 0.028 3.986 3.960 -0.003 0.000 0.257 50 G HA3 0.028 3.986 3.960 -0.003 0.000 0.257 50 G C 1.030 175.958 174.900 0.047 0.000 0.983 50 G CA 1.751 46.944 45.100 0.154 0.000 0.676 50 G HN 2.429 nan 8.290 nan 0.000 0.528 51 A N -2.451 120.400 122.820 0.052 0.000 2.624 51 A HA -0.152 4.166 4.320 -0.003 0.000 0.235 51 A C 2.285 179.964 177.584 0.159 0.000 0.588 51 A CA 3.184 55.304 52.037 0.139 0.000 1.172 51 A CB -1.870 17.286 19.000 0.260 0.000 1.370 51 A HN 2.381 nan 8.150 nan 0.000 0.695 52 S N -1.854 113.877 115.700 0.051 0.000 2.666 52 S HA 0.414 4.882 4.470 -0.003 0.000 0.239 52 S C 0.398 174.945 174.600 -0.088 0.000 1.031 52 S CA 0.902 59.107 58.200 0.008 0.000 1.015 52 S CB 0.134 63.346 63.200 0.020 0.000 0.981 52 S HN 0.943 nan 8.310 nan 0.000 0.547 53 T N 3.317 117.739 114.554 -0.220 0.000 2.749 53 T HA 0.377 4.726 4.350 -0.003 0.000 0.295 53 T C -0.252 174.192 174.700 -0.426 0.000 0.936 53 T CA -0.389 61.473 62.100 -0.396 0.000 1.060 53 T CB 1.096 69.523 68.868 -0.735 0.000 0.904 53 T HN 0.303 nan 8.240 nan 0.000 0.500 54 R N 2.190 122.558 120.500 -0.220 0.000 2.340 54 R HA 0.569 4.908 4.340 -0.003 0.000 0.300 54 R C 0.387 176.656 176.300 -0.053 0.000 1.069 54 R CA -0.488 55.547 56.100 -0.108 0.000 0.984 54 R CB 0.390 30.674 30.300 -0.027 0.000 1.003 54 R HN 0.786 nan 8.270 nan 0.000 0.459 55 A N 2.651 125.495 122.820 0.040 0.000 2.386 55 A HA 0.150 4.468 4.320 -0.003 0.000 0.246 55 A C 0.015 177.655 177.584 0.093 0.000 1.089 55 A CA -0.048 52.087 52.037 0.162 0.000 0.790 55 A CB 0.143 19.233 19.000 0.150 0.000 1.042 55 A HN 0.848 nan 8.150 nan 0.000 0.497 56 T N -1.343 113.271 114.554 0.100 0.000 2.907 56 T HA 0.483 4.832 4.350 -0.003 0.000 0.298 56 T C 0.954 175.684 174.700 0.050 0.000 1.017 56 T CA 0.372 62.512 62.100 0.066 0.000 1.118 56 T CB 0.879 69.783 68.868 0.060 0.000 0.948 56 T HN 2.422 nan 8.240 nan 0.000 0.531 57 G N 1.178 110.005 108.800 0.045 0.000 2.171 57 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.238 57 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.238 57 G C -0.191 174.738 174.900 0.049 0.000 1.039 57 G CA -0.173 44.953 45.100 0.043 0.000 0.759 57 G HN 1.151 nan 8.290 nan 0.000 0.501 58 V N 0.404 120.352 119.914 0.058 0.000 2.531 58 V HA 0.488 4.606 4.120 -0.003 0.000 0.301 58 V C -1.813 174.364 176.094 0.139 0.000 1.034 58 V CA -1.807 60.541 62.300 0.080 0.000 0.865 58 V CB 2.141 33.982 31.823 0.030 0.000 0.995 58 V HN 0.141 nan 8.190 nan 0.000 0.424 59 P HA 0.096 nan 4.420 nan 0.000 0.265 59 P C 0.644 178.039 177.300 0.159 0.000 1.187 59 P CA 0.076 63.282 63.100 0.177 0.000 0.766 59 P CB 0.792 32.605 31.700 0.188 0.000 0.820 60 A N 4.280 127.138 122.820 0.063 0.000 2.172 60 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 60 A C 1.900 179.473 177.584 -0.017 0.000 1.154 60 A CA 1.023 53.078 52.037 0.031 0.000 0.701 60 A CB -0.821 18.182 19.000 0.005 0.000 0.789 60 A HN 0.670 nan 8.150 nan 0.000 0.465 61 R N -1.888 118.561 120.500 -0.084 0.000 2.189 61 R HA 0.028 4.367 4.340 -0.003 0.000 0.223 61 R C -0.486 175.641 176.300 -0.287 0.000 1.092 61 R CA 0.412 56.382 56.100 -0.218 0.000 0.989 61 R CB -0.447 29.657 30.300 -0.326 0.000 0.876 61 R HN 0.304 nan 8.270 nan 0.000 0.457 62 F N 1.524 121.431 119.950 -0.072 0.000 2.420 62 F HA 0.310 4.835 4.527 -0.003 0.000 0.352 62 F C 0.366 176.103 175.800 -0.105 0.000 1.108 62 F CA -0.227 57.716 58.000 -0.094 0.000 1.162 62 F CB 1.652 40.621 39.000 -0.052 0.000 1.118 62 F HN -0.043 nan 8.300 nan 0.000 0.510 63 S N 2.355 118.073 115.700 0.030 0.000 2.541 63 S HA 0.858 5.326 4.470 -0.003 0.000 0.280 63 S C -0.581 173.956 174.600 -0.105 0.000 1.112 63 S CA -0.509 57.670 58.200 -0.035 0.000 0.925 63 S CB 1.475 64.638 63.200 -0.061 0.000 1.067 63 S HN 0.899 nan 8.310 nan 0.000 0.479 64 G N 1.346 110.101 108.800 -0.075 0.000 2.590 64 G HA2 0.645 4.604 3.960 -0.003 0.000 0.310 64 G HA3 0.645 4.604 3.960 -0.003 0.000 0.310 64 G C -1.053 173.869 174.900 0.037 0.000 1.347 64 G CA -0.476 44.577 45.100 -0.079 0.000 0.963 64 G HN 0.846 nan 8.290 nan 0.000 0.494 65 S N 0.418 116.174 115.700 0.093 0.000 2.588 65 S HA 0.958 5.426 4.470 -0.003 0.000 0.275 65 S C -0.070 174.650 174.600 0.199 0.000 1.130 65 S CA 0.572 58.842 58.200 0.116 0.000 0.855 65 S CB 1.652 64.871 63.200 0.032 0.000 1.116 65 S HN 2.485 nan 8.310 nan 0.000 0.472 66 G N 1.115 109.975 108.800 0.100 0.000 2.355 66 G HA2 0.430 4.388 3.960 -0.003 0.000 0.619 66 G HA3 0.430 4.388 3.960 -0.003 0.000 0.619 66 G C -0.849 173.913 174.900 -0.231 0.000 1.337 66 G CA 0.010 45.044 45.100 -0.110 0.000 0.993 66 G HN 2.029 nan 8.290 nan 0.000 0.599 67 S N -1.449 113.848 115.700 -0.672 0.000 2.595 67 S HA 0.931 5.399 4.470 -0.003 0.000 0.270 67 S C 0.981 175.275 174.600 -0.510 0.000 1.145 67 S CA 0.667 58.612 58.200 -0.425 0.000 0.825 67 S CB 1.224 64.352 63.200 -0.120 0.000 1.107 67 S HN 3.016 nan 8.310 nan 0.000 0.461 68 G N 1.528 110.229 108.800 -0.165 0.000 2.889 68 G HA2 0.028 3.986 3.960 -0.003 0.000 0.308 68 G HA3 0.028 3.986 3.960 -0.003 0.000 0.308 68 G C 0.676 175.555 174.900 -0.035 0.000 1.248 68 G CA 1.087 46.138 45.100 -0.082 0.000 0.982 68 G HN 2.220 nan 8.290 nan 0.000 0.571 69 A N 0.193 122.935 122.820 -0.129 0.000 2.635 69 A HA 0.674 4.992 4.320 -0.003 0.000 0.279 69 A C 0.252 177.807 177.584 -0.048 0.000 1.122 69 A CA 1.310 53.356 52.037 0.014 0.000 0.965 69 A CB 0.503 19.522 19.000 0.032 0.000 1.221 69 A HN 0.612 nan 8.150 nan 0.000 0.566 70 E N -0.382 119.601 120.200 -0.361 0.000 2.283 70 E HA 0.606 4.954 4.350 -0.003 0.000 0.258 70 E C -1.737 174.575 176.600 -0.479 0.000 0.893 70 E CA -0.298 55.963 56.400 -0.231 0.000 0.798 70 E CB 1.067 30.680 29.700 -0.145 0.000 1.242 70 E HN 0.283 nan 8.360 nan 0.000 0.414 71 F N 0.865 120.897 119.950 0.137 0.000 2.579 71 F HA 0.603 5.128 4.527 -0.002 0.000 0.324 71 F C 0.224 176.234 175.800 0.350 0.000 1.058 71 F CA -0.627 57.516 58.000 0.239 0.000 0.944 71 F CB 2.548 41.717 39.000 0.283 0.000 1.245 71 F HN 0.111 nan 8.300 nan 0.000 0.477 72 T N 3.085 117.929 114.554 0.483 0.000 2.916 72 T HA 0.466 4.814 4.350 -0.003 0.000 0.298 72 T C -1.604 172.977 174.700 -0.198 0.000 1.031 72 T CA -0.576 61.628 62.100 0.173 0.000 0.993 72 T CB 1.642 70.536 68.868 0.043 0.000 1.045 72 T HN 0.504 nan 8.240 nan 0.000 0.454 73 L N 3.251 124.049 121.223 -0.709 0.000 2.319 73 L HA 0.709 5.048 4.340 -0.003 0.000 0.281 73 L C -0.703 175.854 176.870 -0.522 0.000 1.005 73 L CA -0.323 53.911 54.840 -1.010 0.000 0.828 73 L CB 1.489 42.410 42.059 -1.898 0.000 1.227 73 L HN 0.722 nan 8.230 nan 0.000 0.415 74 T N 5.835 120.192 114.554 -0.329 0.000 2.812 74 T HA 0.553 4.902 4.350 -0.003 0.000 0.282 74 T C -0.441 174.127 174.700 -0.220 0.000 0.990 74 T CA -0.404 61.554 62.100 -0.238 0.000 0.960 74 T CB 0.768 69.538 68.868 -0.164 0.000 0.948 74 T HN 0.479 nan 8.240 nan 0.000 0.438 75 I N 5.561 125.974 120.570 -0.262 0.000 2.361 75 I HA 0.175 4.343 4.170 -0.003 0.000 0.282 75 I C 1.878 177.824 176.117 -0.285 0.000 1.075 75 I CA -0.595 60.495 61.300 -0.349 0.000 1.205 75 I CB 1.083 38.807 38.000 -0.459 0.000 1.406 75 I HN 0.886 nan 8.210 nan 0.000 0.481 76 S N 3.360 118.920 115.700 -0.234 0.000 2.407 76 S HA -0.238 4.230 4.470 -0.003 0.000 0.244 76 S C 1.053 175.553 174.600 -0.168 0.000 1.077 76 S CA 1.499 59.596 58.200 -0.172 0.000 1.159 76 S CB -0.191 62.923 63.200 -0.144 0.000 1.045 76 S HN 0.571 nan 8.310 nan 0.000 0.438 77 S N 0.445 116.023 115.700 -0.204 0.000 2.605 77 S HA 0.609 5.077 4.470 -0.003 0.000 0.308 77 S C -1.070 173.389 174.600 -0.234 0.000 1.113 77 S CA -0.898 57.198 58.200 -0.173 0.000 1.049 77 S CB 1.046 64.168 63.200 -0.130 0.000 1.001 77 S HN 0.467 nan 8.310 nan 0.000 0.480 78 L N 5.296 126.388 121.223 -0.218 0.000 2.319 78 L HA 0.510 4.848 4.340 -0.003 0.000 0.280 78 L C -0.007 176.722 176.870 -0.235 0.000 1.099 78 L CA 0.564 55.221 54.840 -0.304 0.000 0.828 78 L CB 0.957 42.813 42.059 -0.339 0.000 1.150 78 L HN 0.659 nan 8.230 nan 0.000 0.442 79 Q N 2.051 121.696 119.800 -0.257 0.000 2.240 79 Q HA 0.386 4.724 4.340 -0.003 0.000 0.260 79 Q C 1.105 177.065 176.000 -0.067 0.000 1.018 79 Q CA -0.400 55.338 55.803 -0.108 0.000 0.898 79 Q CB 1.771 30.466 28.738 -0.072 0.000 1.301 79 Q HN 0.729 nan 8.270 nan 0.000 0.469 80 S N 1.018 116.789 115.700 0.117 0.000 2.400 80 S HA -0.178 4.290 4.470 -0.003 0.000 0.232 80 S C 1.192 175.930 174.600 0.231 0.000 1.025 80 S CA 1.596 59.964 58.200 0.280 0.000 0.993 80 S CB 0.017 63.327 63.200 0.184 0.000 0.808 80 S HN 0.603 nan 8.310 nan 0.000 0.478 81 E N 1.267 121.538 120.200 0.117 0.000 2.482 81 E HA -0.083 4.265 4.350 -0.003 0.000 0.196 81 E C 0.159 176.839 176.600 0.134 0.000 1.047 81 E CA 0.656 57.130 56.400 0.122 0.000 0.869 81 E CB -0.228 29.534 29.700 0.103 0.000 0.836 81 E HN 0.493 nan 8.360 nan 0.000 0.520 82 D N 0.525 120.953 120.400 0.047 0.000 2.354 82 D HA 0.045 4.683 4.640 -0.003 0.000 0.209 82 D C -0.142 176.198 176.300 0.068 0.000 1.015 82 D CA 0.041 54.097 54.000 0.093 0.000 0.867 82 D CB -0.162 40.590 40.800 -0.080 0.000 0.933 82 D HN 0.138 nan 8.370 nan 0.000 0.520 83 F N 1.500 121.565 119.950 0.191 0.000 2.462 83 F HA 0.378 4.904 4.527 -0.003 0.000 0.360 83 F C 1.007 176.908 175.800 0.169 0.000 1.134 83 F CA -0.247 57.861 58.000 0.179 0.000 1.148 83 F CB 0.526 39.591 39.000 0.108 0.000 1.147 83 F HN -0.112 nan 8.300 nan 0.000 0.550 84 A N 2.021 125.059 122.820 0.364 0.000 3.287 84 A HA 0.736 5.055 4.320 -0.003 0.000 0.299 84 A C -1.523 176.163 177.584 0.170 0.000 1.086 84 A CA -0.727 51.420 52.037 0.183 0.000 0.586 84 A CB 0.398 19.410 19.000 0.019 0.000 1.539 84 A HN 0.173 nan 8.150 nan 0.000 0.694 85 V N 0.077 119.975 119.914 -0.027 0.000 2.612 85 V HA 0.612 4.731 4.120 -0.003 0.000 0.301 85 V C -1.179 174.741 176.094 -0.290 0.000 1.046 85 V CA -0.183 62.072 62.300 -0.075 0.000 0.946 85 V CB 1.073 32.802 31.823 -0.157 0.000 1.003 85 V HN 0.663 nan 8.190 nan 0.000 0.459 86 Y N 2.436 122.641 120.300 -0.159 0.000 2.425 86 Y HA 0.689 5.238 4.550 -0.002 0.000 0.344 86 Y C -0.776 175.080 175.900 -0.074 0.000 0.969 86 Y CA -0.630 57.486 58.100 0.027 0.000 1.052 86 Y CB 2.039 40.622 38.460 0.205 0.000 1.215 86 Y HN 0.528 nan 8.280 nan 0.000 0.451 87 Y N 1.363 121.916 120.300 0.421 0.000 2.499 87 Y HA 0.613 5.161 4.550 -0.003 0.000 0.347 87 Y C 0.016 176.069 175.900 0.255 0.000 0.987 87 Y CA -1.404 56.883 58.100 0.311 0.000 1.044 87 Y CB 1.552 40.155 38.460 0.238 0.000 1.245 87 Y HN 0.749 nan 8.280 nan 0.000 0.461 88 c N 1.016 119.693 118.600 0.128 0.000 2.486 88 c HA 0.857 5.426 4.570 -0.003 0.000 0.348 88 c C -0.778 173.298 174.090 -0.023 0.000 1.203 88 c CA -0.683 55.442 56.329 -0.340 0.000 1.911 88 c CB 1.564 43.507 42.510 -0.945 0.000 2.340 88 c HN 0.886 nan 8.230 nan 0.000 0.511 89 Q N 1.573 121.268 119.800 -0.175 0.000 2.281 89 Q HA 0.286 4.624 4.340 -0.003 0.000 0.263 89 Q C -1.660 174.163 176.000 -0.294 0.000 0.989 89 Q CA -0.047 55.585 55.803 -0.284 0.000 0.852 89 Q CB 2.076 30.522 28.738 -0.487 0.000 1.337 89 Q HN 0.961 nan 8.270 nan 0.000 0.418 90 Q N 3.936 123.558 119.800 -0.297 0.000 2.243 90 Q HA 0.157 4.495 4.340 -0.003 0.000 0.252 90 Q C -1.438 174.398 176.000 -0.273 0.000 0.909 90 Q CA -0.119 55.503 55.803 -0.302 0.000 0.922 90 Q CB 0.634 29.254 28.738 -0.196 0.000 1.215 90 Q HN 0.785 nan 8.270 nan 0.000 0.427 91 Y N 2.134 122.155 120.300 -0.465 0.000 2.685 91 Y HA 0.393 4.941 4.550 -0.003 0.000 0.257 91 Y C 0.305 175.956 175.900 -0.415 0.000 1.053 91 Y CA -0.661 56.843 58.100 -0.994 0.000 1.106 91 Y CB -0.280 37.434 38.460 -1.244 0.000 1.193 91 Y HN 0.675 nan 8.280 nan 0.000 0.602 92 N N 1.264 119.863 118.700 -0.168 0.000 2.409 92 N HA -0.095 4.643 4.740 -0.003 0.000 0.174 92 N C -0.164 175.463 175.510 0.194 0.000 1.037 92 N CA 0.419 53.454 53.050 -0.026 0.000 0.898 92 N CB 0.226 38.658 38.487 -0.092 0.000 1.010 92 N HN 0.600 nan 8.380 nan 0.000 0.445 93 N N -0.018 118.856 118.700 0.290 0.000 2.354 93 N HA -0.047 4.691 4.740 -0.003 0.000 0.246 93 N C -0.761 175.011 175.510 0.437 0.000 1.285 93 N CA -0.018 53.202 53.050 0.283 0.000 0.925 93 N CB 0.082 38.673 38.487 0.174 0.000 1.174 93 N HN 0.191 nan 8.380 nan 0.000 0.478 94 W N 0.499 121.840 121.300 0.068 0.000 1.987 94 W HA 0.213 4.871 4.660 -0.003 0.000 0.291 94 W C -1.210 175.315 176.519 0.010 0.000 1.044 94 W CA -0.377 56.989 57.345 0.036 0.000 0.924 94 W CB 0.022 29.520 29.460 0.064 0.000 0.806 94 W HN 0.775 nan 8.180 nan 0.000 0.249 95 R N 2.739 122.967 120.500 -0.453 0.000 1.854 95 R HA -0.092 4.246 4.340 -0.003 0.000 0.373 95 R C -1.519 174.743 176.300 -0.063 0.000 1.011 95 R CA 0.039 55.989 56.100 -0.252 0.000 0.509 95 R CB -2.164 28.058 30.300 -0.130 0.000 1.925 95 R HN 0.180 nan 8.270 nan 0.000 0.450 96 Y N 0.485 120.761 120.300 -0.041 0.000 2.304 96 Y HA 0.650 5.198 4.550 -0.003 0.000 0.327 96 Y C 1.535 177.354 175.900 -0.135 0.000 1.209 96 Y CA -0.528 57.524 58.100 -0.080 0.000 1.299 96 Y CB 1.234 39.643 38.460 -0.086 0.000 1.249 96 Y HN 0.473 nan 8.280 nan 0.000 0.519 97 T N -0.817 113.721 114.554 -0.026 0.000 2.903 97 T HA 0.762 5.110 4.350 -0.003 0.000 0.299 97 T C -1.048 173.513 174.700 -0.232 0.000 1.093 97 T CA -0.879 61.177 62.100 -0.074 0.000 1.002 97 T CB 1.309 70.188 68.868 0.018 0.000 1.127 97 T HN 0.215 nan 8.240 nan 0.000 0.488 98 F N 0.205 120.161 119.950 0.011 0.000 2.497 98 F HA 0.737 5.262 4.527 -0.003 0.000 0.331 98 F C 1.280 177.103 175.800 0.037 0.000 1.060 98 F CA -0.476 57.526 58.000 0.003 0.000 0.989 98 F CB 1.451 40.414 39.000 -0.063 0.000 1.245 98 F HN 1.002 nan 8.300 nan 0.000 0.486 99 G N 0.043 109.025 108.800 0.303 0.000 2.528 99 G HA2 0.274 4.232 3.960 -0.003 0.000 0.289 99 G HA3 0.274 4.232 3.960 -0.003 0.000 0.289 99 G C 0.384 175.476 174.900 0.320 0.000 1.192 99 G CA -0.490 44.747 45.100 0.228 0.000 0.921 99 G HN 0.666 nan 8.290 nan 0.000 0.512 100 Q N 0.007 119.949 119.800 0.236 0.000 2.291 100 Q HA 0.178 4.516 4.340 -0.003 0.000 0.205 100 Q C 0.867 177.052 176.000 0.309 0.000 0.970 100 Q CA 1.224 57.171 55.803 0.239 0.000 0.876 100 Q CB -0.282 28.547 28.738 0.151 0.000 0.935 100 Q HN 1.778 nan 8.270 nan 0.000 0.455 101 G N -0.287 108.642 108.800 0.215 0.000 2.617 101 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.686 101 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.686 101 G C -1.042 173.836 174.900 -0.037 0.000 1.214 101 G CA -0.296 44.729 45.100 -0.125 0.000 0.796 101 G HN 0.162 nan 8.290 nan 0.000 0.654 102 T N 2.200 116.725 114.554 -0.048 0.000 2.840 102 T HA 0.524 4.873 4.350 -0.003 0.000 0.287 102 T C 0.186 174.943 174.700 0.095 0.000 0.991 102 T CA -0.698 61.446 62.100 0.074 0.000 0.964 102 T CB 1.324 70.284 68.868 0.153 0.000 0.954 102 T HN 0.551 nan 8.240 nan 0.000 0.438 103 R N 3.481 124.037 120.500 0.094 0.000 2.248 103 R HA 0.271 4.609 4.340 -0.003 0.000 0.337 103 R C -0.631 175.782 176.300 0.187 0.000 1.085 103 R CA -0.419 55.759 56.100 0.130 0.000 0.934 103 R CB 0.046 30.407 30.300 0.103 0.000 1.034 103 R HN 0.585 nan 8.270 nan 0.000 0.465 104 L N 4.263 125.646 121.223 0.267 0.000 2.268 104 L HA 0.229 4.568 4.340 -0.003 0.000 0.289 104 L C 0.434 177.552 176.870 0.412 0.000 1.064 104 L CA -0.010 55.007 54.840 0.294 0.000 0.824 104 L CB 0.477 42.695 42.059 0.265 0.000 1.202 104 L HN 0.523 nan 8.230 nan 0.000 0.433 105 E N 5.334 125.743 120.200 0.349 0.000 2.232 105 E HA 0.373 4.722 4.350 -0.003 0.000 0.264 105 E C -0.778 175.912 176.600 0.151 0.000 0.973 105 E CA -0.851 55.718 56.400 0.282 0.000 0.849 105 E CB 1.778 31.637 29.700 0.264 0.000 1.198 105 E HN 0.545 nan 8.360 nan 0.000 0.407 106 I N 2.434 122.842 120.570 -0.269 0.000 2.496 106 I HA 0.131 4.299 4.170 -0.003 0.000 0.285 106 I C 0.644 176.687 176.117 -0.122 0.000 1.080 106 I CA -0.052 60.930 61.300 -0.530 0.000 1.404 106 I CB 0.530 38.048 38.000 -0.803 0.000 1.403 106 I HN 0.275 nan 8.210 nan 0.000 0.539 107 K N 7.741 128.098 120.400 -0.071 0.000 2.234 107 K HA 0.453 4.771 4.320 -0.003 0.000 0.277 107 K C -0.399 176.045 176.600 -0.260 0.000 1.038 107 K CA -0.563 55.700 56.287 -0.040 0.000 0.888 107 K CB 0.800 33.343 32.500 0.072 0.000 1.091 107 K HN 0.719 nan 8.250 nan 0.000 0.467 108 R N 0.586 120.719 120.500 -0.611 0.000 3.045 108 R HA 0.423 4.762 4.340 -0.003 0.000 0.245 108 R C -0.822 175.244 176.300 -0.390 0.000 1.333 108 R CA -0.974 54.814 56.100 -0.520 0.000 1.036 108 R CB 0.184 30.120 30.300 -0.607 0.000 1.340 108 R HN 0.468 nan 8.270 nan 0.000 0.488 109 T N -0.847 113.575 114.554 -0.220 0.000 2.913 109 T HA 0.298 4.646 4.350 -0.003 0.000 0.297 109 T C 0.571 175.298 174.700 0.044 0.000 1.029 109 T CA -0.850 61.216 62.100 -0.057 0.000 1.104 109 T CB 1.076 69.927 68.868 -0.028 0.000 0.964 109 T HN 0.308 nan 8.240 nan 0.000 0.532 110 V N 2.101 122.106 119.914 0.152 0.000 2.644 110 V HA 0.387 4.506 4.120 -0.003 0.000 0.305 110 V C 0.761 176.994 176.094 0.232 0.000 1.053 110 V CA 0.297 62.755 62.300 0.263 0.000 1.186 110 V CB -0.324 31.611 31.823 0.187 0.000 0.895 110 V HN 1.234 nan 8.190 nan 0.000 0.490 111 A N 4.933 127.953 122.820 0.334 0.000 2.353 111 A HA 0.826 5.144 4.320 -0.003 0.000 0.299 111 A C 0.050 177.795 177.584 0.268 0.000 1.089 111 A CA -0.160 52.022 52.037 0.241 0.000 0.736 111 A CB 1.222 20.335 19.000 0.188 0.000 1.195 111 A HN 1.319 nan 8.150 nan 0.000 0.447 112 A N 4.030 126.960 122.820 0.184 0.000 2.425 112 A HA 0.687 5.006 4.320 -0.003 0.000 0.242 112 A C -2.307 175.291 177.584 0.023 0.000 1.077 112 A CA -1.028 51.080 52.037 0.119 0.000 0.781 112 A CB -0.223 18.830 19.000 0.088 0.000 1.020 112 A HN 0.598 nan 8.150 nan 0.000 0.494 113 P HA 0.309 nan 4.420 nan 0.000 0.292 113 P C -0.773 176.476 177.300 -0.085 0.000 1.283 113 P CA -0.373 62.679 63.100 -0.079 0.000 0.835 113 P CB 1.511 32.968 31.700 -0.406 0.000 1.017 114 S N 1.096 116.783 115.700 -0.021 0.000 2.545 114 S HA 0.375 4.844 4.470 -0.003 0.000 0.275 114 S C 0.291 174.732 174.600 -0.265 0.000 1.299 114 S CA -0.468 57.644 58.200 -0.147 0.000 1.048 114 S CB 0.535 63.729 63.200 -0.010 0.000 0.938 114 S HN 0.253 nan 8.310 nan 0.000 0.496 115 V N 3.620 123.207 119.914 -0.545 0.000 2.680 115 V HA 0.692 4.811 4.120 -0.003 0.000 0.309 115 V C -0.939 174.677 176.094 -0.797 0.000 1.052 115 V CA -0.652 61.370 62.300 -0.463 0.000 0.908 115 V CB 1.180 32.828 31.823 -0.291 0.000 1.001 115 V HN 0.812 nan 8.190 nan 0.000 0.431 116 F N 3.056 122.940 119.950 -0.111 0.000 2.664 116 F HA 0.733 5.258 4.527 -0.003 0.000 0.317 116 F C -0.429 175.198 175.800 -0.289 0.000 1.108 116 F CA -0.845 57.012 58.000 -0.239 0.000 0.957 116 F CB 2.022 40.817 39.000 -0.341 0.000 1.365 116 F HN 0.337 nan 8.300 nan 0.000 0.475 117 I N 1.268 121.692 120.570 -0.242 0.000 2.607 117 I HA 0.535 4.703 4.170 -0.003 0.000 0.290 117 I C -1.992 173.879 176.117 -0.411 0.000 1.129 117 I CA -0.548 60.656 61.300 -0.161 0.000 1.042 117 I CB 1.466 39.493 38.000 0.046 0.000 1.242 117 I HN 0.453 nan 8.210 nan 0.000 0.421 118 F N 8.391 128.390 119.950 0.081 0.000 2.449 118 F HA 0.569 5.094 4.527 -0.002 0.000 0.342 118 F C -2.189 173.538 175.800 -0.122 0.000 1.127 118 F CA -2.092 55.882 58.000 -0.042 0.000 0.975 118 F CB 1.427 40.417 39.000 -0.017 0.000 1.146 118 F HN 0.215 nan 8.300 nan 0.000 0.444 119 P HA 0.214 nan 4.420 nan 0.000 0.281 119 P C -2.640 174.575 177.300 -0.141 0.000 1.249 119 P CA -1.686 61.180 63.100 -0.390 0.000 0.810 119 P CB 0.581 31.608 31.700 -1.121 0.000 1.008 120 P HA -0.044 nan 4.420 nan 0.000 0.265 120 P C 0.252 177.479 177.300 -0.121 0.000 1.187 120 P CA 0.443 63.437 63.100 -0.177 0.000 0.766 120 P CB 0.164 31.635 31.700 -0.382 0.000 0.820 121 S N 1.111 116.754 115.700 -0.094 0.000 2.592 121 S HA 0.104 4.572 4.470 -0.003 0.000 0.271 121 S C 0.948 175.517 174.600 -0.051 0.000 1.326 121 S CA -0.551 57.612 58.200 -0.061 0.000 1.024 121 S CB 0.701 63.867 63.200 -0.055 0.000 0.921 121 S HN 0.380 nan 8.310 nan 0.000 0.527 122 D N 1.554 121.940 120.400 -0.023 0.000 2.149 122 D HA -0.114 4.524 4.640 -0.003 0.000 0.198 122 D C 1.655 177.943 176.300 -0.019 0.000 0.990 122 D CA 1.544 55.539 54.000 -0.009 0.000 0.839 122 D CB -0.212 40.592 40.800 0.007 0.000 0.948 122 D HN 0.761 nan 8.370 nan 0.000 0.460 123 E N 0.589 120.774 120.200 -0.025 0.000 2.160 123 E HA -0.193 4.155 4.350 -0.003 0.000 0.195 123 E C 2.002 178.580 176.600 -0.037 0.000 0.991 123 E CA 0.847 57.231 56.400 -0.027 0.000 0.810 123 E CB -0.124 29.558 29.700 -0.029 0.000 0.742 123 E HN 0.364 nan 8.360 nan 0.000 0.466 124 Q N -0.005 119.764 119.800 -0.052 0.000 2.096 124 Q HA -0.108 4.230 4.340 -0.003 0.000 0.197 124 Q C 1.814 177.772 176.000 -0.070 0.000 0.964 124 Q CA 0.531 56.294 55.803 -0.066 0.000 0.838 124 Q CB 0.104 28.789 28.738 -0.088 0.000 0.906 124 Q HN 0.199 nan 8.270 nan 0.000 0.444 125 L N 1.601 122.779 121.223 -0.076 0.000 2.043 125 L HA -0.232 4.106 4.340 -0.003 0.000 0.212 125 L C 2.197 179.049 176.870 -0.030 0.000 1.075 125 L CA 1.886 56.687 54.840 -0.066 0.000 0.752 125 L CB -1.186 40.850 42.059 -0.037 0.000 0.891 125 L HN 0.274 nan 8.230 nan 0.000 0.432 126 K N -0.497 119.891 120.400 -0.019 0.000 2.059 126 K HA -0.216 4.102 4.320 -0.003 0.000 0.212 126 K C 2.154 178.746 176.600 -0.013 0.000 1.050 126 K CA 1.914 58.196 56.287 -0.010 0.000 0.927 126 K CB -0.322 32.172 32.500 -0.009 0.000 0.714 126 K HN 0.257 nan 8.250 nan 0.000 0.447 127 S N -0.721 114.966 115.700 -0.023 0.000 2.369 127 S HA -0.169 4.300 4.470 -0.003 0.000 0.225 127 S C 1.740 176.328 174.600 -0.020 0.000 1.043 127 S CA 1.716 59.902 58.200 -0.023 0.000 1.074 127 S CB -0.293 62.887 63.200 -0.033 0.000 0.962 127 S HN 0.699 nan 8.310 nan 0.000 0.433 128 G N -0.196 108.588 108.800 -0.026 0.000 2.902 128 G HA2 -0.032 3.927 3.960 -0.003 0.000 0.215 128 G HA3 -0.032 3.927 3.960 -0.003 0.000 0.215 128 G C 0.114 174.996 174.900 -0.030 0.000 0.976 128 G CA 0.043 45.132 45.100 -0.018 0.000 0.794 128 G HN 0.745 nan 8.290 nan 0.000 0.557 129 T N -1.135 113.387 114.554 -0.054 0.000 2.918 129 T HA 0.821 5.169 4.350 -0.003 0.000 0.286 129 T C -0.265 174.352 174.700 -0.139 0.000 1.026 129 T CA -0.070 61.984 62.100 -0.077 0.000 1.031 129 T CB 2.544 71.370 68.868 -0.069 0.000 1.046 129 T HN 1.529 nan 8.240 nan 0.000 0.479 130 A N 1.722 124.430 122.820 -0.186 0.000 2.466 130 A HA 0.651 4.969 4.320 -0.003 0.000 0.291 130 A C -0.119 177.293 177.584 -0.287 0.000 1.234 130 A CA -0.803 51.024 52.037 -0.350 0.000 0.752 130 A CB 0.733 19.358 19.000 -0.624 0.000 1.153 130 A HN 0.724 nan 8.150 nan 0.000 0.458 131 S N 1.211 116.774 115.700 -0.228 0.000 2.438 131 S HA 0.517 4.985 4.470 -0.003 0.000 0.293 131 S C -0.079 174.441 174.600 -0.134 0.000 1.141 131 S CA -0.448 57.654 58.200 -0.165 0.000 1.080 131 S CB 1.213 64.349 63.200 -0.107 0.000 0.978 131 S HN 0.556 nan 8.310 nan 0.000 0.479 132 V N 4.314 124.150 119.914 -0.130 0.000 2.417 132 V HA 0.455 4.573 4.120 -0.003 0.000 0.291 132 V C -0.145 176.085 176.094 0.226 0.000 1.024 132 V CA -0.664 61.658 62.300 0.036 0.000 0.861 132 V CB 1.556 33.395 31.823 0.026 0.000 0.985 132 V HN 0.640 nan 8.190 nan 0.000 0.436 133 V N 3.973 124.134 119.914 0.412 0.000 2.513 133 V HA 0.438 4.556 4.120 -0.003 0.000 0.299 133 V C -0.204 176.239 176.094 0.583 0.000 1.035 133 V CA -0.459 62.146 62.300 0.509 0.000 0.889 133 V CB 1.846 33.878 31.823 0.348 0.000 0.988 133 V HN 1.018 nan 8.190 nan 0.000 0.440 134 c N 6.825 125.715 118.600 0.484 0.000 2.345 134 c HA 0.685 5.254 4.570 -0.003 0.000 0.323 134 c C -0.550 173.674 174.090 0.223 0.000 1.276 134 c CA -0.602 55.830 56.329 0.173 0.000 1.543 134 c CB 0.162 42.514 42.510 -0.264 0.000 2.211 134 c HN 0.930 nan 8.230 nan 0.000 0.493 135 L N 6.154 127.531 121.223 0.256 0.000 2.333 135 L HA 0.652 4.991 4.340 -0.003 0.000 0.280 135 L C -1.455 175.563 176.870 0.246 0.000 1.004 135 L CA -0.647 54.381 54.840 0.314 0.000 0.820 135 L CB 1.523 43.877 42.059 0.493 0.000 1.247 135 L HN 0.613 nan 8.230 nan 0.000 0.416 136 L N 4.958 126.306 121.223 0.208 0.000 2.301 136 L HA 0.399 4.737 4.340 -0.003 0.000 0.278 136 L C -0.201 176.895 176.870 0.376 0.000 1.022 136 L CA -0.097 54.828 54.840 0.142 0.000 0.854 136 L CB 0.991 42.984 42.059 -0.110 0.000 1.226 136 L HN 0.501 nan 8.230 nan 0.000 0.429 137 N N 1.996 120.907 118.700 0.352 0.000 2.479 137 N HA 0.254 4.992 4.740 -0.003 0.000 0.285 137 N C -0.480 175.234 175.510 0.340 0.000 1.075 137 N CA -0.275 52.982 53.050 0.345 0.000 0.967 137 N CB 0.528 39.233 38.487 0.363 0.000 1.137 137 N HN 0.425 nan 8.380 nan 0.000 0.472 138 N N 1.429 120.252 118.700 0.206 0.000 2.665 138 N HA -0.226 4.512 4.740 -0.003 0.000 0.306 138 N C -1.456 174.154 175.510 0.167 0.000 1.244 138 N CA 1.179 54.278 53.050 0.083 0.000 0.715 138 N CB -1.018 37.504 38.487 0.059 0.000 1.011 138 N HN 0.455 nan 8.380 nan 0.000 0.547 139 F N -0.425 119.554 119.950 0.049 0.000 2.685 139 F HA 0.836 5.361 4.527 -0.003 0.000 0.315 139 F C -1.024 174.903 175.800 0.211 0.000 1.126 139 F CA -1.438 56.570 58.000 0.013 0.000 0.950 139 F CB 1.438 40.276 39.000 -0.269 0.000 1.360 139 F HN 0.151 nan 8.300 nan 0.000 0.469 140 Y N 0.753 121.247 120.300 0.323 0.000 2.521 140 Y HA 0.581 5.129 4.550 -0.003 0.000 0.328 140 Y C -3.166 173.031 175.900 0.495 0.000 1.151 140 Y CA -2.302 56.014 58.100 0.360 0.000 1.054 140 Y CB 2.368 40.923 38.460 0.158 0.000 1.338 140 Y HN 0.428 nan 8.280 nan 0.000 0.453 141 P HA 0.228 nan 4.420 nan 0.000 0.274 141 P C 0.201 177.476 177.300 -0.041 0.000 1.264 141 P CA -0.002 62.753 63.100 -0.575 0.000 0.795 141 P CB 0.672 32.162 31.700 -0.349 0.000 1.064 142 R N -0.104 120.214 120.500 -0.303 0.000 2.189 142 R HA -0.070 4.268 4.340 -0.003 0.000 0.218 142 R C -0.092 176.206 176.300 -0.004 0.000 1.074 142 R CA 0.976 56.849 56.100 -0.380 0.000 0.991 142 R CB -0.179 29.500 30.300 -1.034 0.000 0.883 142 R HN 0.451 nan 8.270 nan 0.000 0.457 143 E N 0.476 120.673 120.200 -0.005 0.000 2.299 143 E HA 0.289 4.637 4.350 -0.003 0.000 0.272 143 E C -0.978 175.697 176.600 0.125 0.000 1.043 143 E CA 0.278 56.695 56.400 0.029 0.000 0.895 143 E CB 1.579 31.262 29.700 -0.029 0.000 1.011 143 E HN 0.372 nan 8.360 nan 0.000 0.432 144 A N 3.459 126.329 122.820 0.084 0.000 2.594 144 A HA 0.674 4.992 4.320 -0.003 0.000 0.291 144 A C -1.188 176.387 177.584 -0.015 0.000 1.105 144 A CA -0.890 51.168 52.037 0.036 0.000 0.694 144 A CB 1.562 20.497 19.000 -0.110 0.000 1.291 144 A HN 0.433 nan 8.150 nan 0.000 0.410 145 K N 1.114 121.489 120.400 -0.041 0.000 2.413 145 K HA 0.651 4.970 4.320 -0.003 0.000 0.257 145 K C -1.819 174.739 176.600 -0.070 0.000 0.946 145 K CA -0.396 55.868 56.287 -0.039 0.000 0.823 145 K CB 1.694 34.175 32.500 -0.031 0.000 1.109 145 K HN 0.470 nan 8.250 nan 0.000 0.427 146 V N 4.545 124.425 119.914 -0.056 0.000 2.409 146 V HA 0.328 4.446 4.120 -0.003 0.000 0.291 146 V C -0.706 175.344 176.094 -0.074 0.000 1.020 146 V CA -0.771 61.465 62.300 -0.106 0.000 0.848 146 V CB 1.418 33.183 31.823 -0.096 0.000 0.990 146 V HN 0.806 nan 8.190 nan 0.000 0.430 147 Q N 3.077 122.801 119.800 -0.127 0.000 2.333 147 Q HA 0.462 4.800 4.340 -0.003 0.000 0.267 147 Q C -1.628 174.323 176.000 -0.082 0.000 1.012 147 Q CA -0.485 55.295 55.803 -0.038 0.000 0.824 147 Q CB 2.727 31.454 28.738 -0.019 0.000 1.290 147 Q HN 0.730 nan 8.270 nan 0.000 0.449 148 W N 2.460 123.773 121.300 0.022 0.000 2.391 148 W HA 0.427 5.085 4.660 -0.003 0.000 0.311 148 W C -0.138 176.388 176.519 0.013 0.000 1.087 148 W CA -0.400 56.966 57.345 0.036 0.000 1.209 148 W CB 1.220 30.714 29.460 0.057 0.000 1.273 148 W HN 0.203 nan 8.180 nan 0.000 0.482 149 K N 2.509 123.052 120.400 0.238 0.000 2.397 149 K HA 0.597 4.915 4.320 -0.003 0.000 0.253 149 K C -1.310 175.320 176.600 0.050 0.000 0.932 149 K CA -0.967 55.381 56.287 0.101 0.000 0.795 149 K CB 2.465 34.982 32.500 0.028 0.000 1.159 149 K HN 0.129 nan 8.250 nan 0.000 0.424 150 V N 3.058 122.933 119.914 -0.065 0.000 2.357 150 V HA 0.091 4.209 4.120 -0.003 0.000 0.284 150 V C -0.522 175.410 176.094 -0.270 0.000 1.018 150 V CA -0.564 61.571 62.300 -0.276 0.000 0.841 150 V CB 1.168 32.725 31.823 -0.443 0.000 0.991 150 V HN 0.874 nan 8.190 nan 0.000 0.437 151 D N 3.891 124.124 120.400 -0.279 0.000 2.701 151 D HA -0.208 4.431 4.640 -0.003 0.000 0.235 151 D C 0.445 176.685 176.300 -0.100 0.000 1.155 151 D CA 0.962 54.862 54.000 -0.166 0.000 0.649 151 D CB -1.055 39.690 40.800 -0.091 0.000 1.050 151 D HN 0.749 nan 8.370 nan 0.000 0.425 152 N N -1.172 117.473 118.700 -0.091 0.000 2.610 152 N HA -0.144 4.595 4.740 -0.003 0.000 0.271 152 N C -0.940 174.544 175.510 -0.043 0.000 1.146 152 N CA 1.381 54.399 53.050 -0.054 0.000 0.711 152 N CB -0.978 37.483 38.487 -0.044 0.000 0.883 152 N HN 0.602 nan 8.380 nan 0.000 0.548 153 A N 1.663 124.457 122.820 -0.043 0.000 2.550 153 A HA 0.340 4.658 4.320 -0.003 0.000 0.282 153 A C -0.125 177.454 177.584 -0.008 0.000 1.071 153 A CA -0.612 51.407 52.037 -0.029 0.000 0.838 153 A CB 1.001 19.973 19.000 -0.047 0.000 1.361 153 A HN 0.246 nan 8.150 nan 0.000 0.408 154 L N 2.588 123.818 121.223 0.010 0.000 2.640 154 L HA 0.025 4.363 4.340 -0.003 0.000 0.280 154 L C 0.056 176.953 176.870 0.045 0.000 1.229 154 L CA 1.187 56.048 54.840 0.036 0.000 0.919 154 L CB 0.162 42.239 42.059 0.030 0.000 1.168 154 L HN 0.705 nan 8.230 nan 0.000 0.496 155 Q N 3.050 122.902 119.800 0.087 0.000 2.222 155 Q HA 0.537 4.875 4.340 -0.003 0.000 0.252 155 Q C -0.292 175.754 176.000 0.077 0.000 0.926 155 Q CA -0.369 55.479 55.803 0.075 0.000 0.899 155 Q CB 1.971 30.774 28.738 0.109 0.000 1.250 155 Q HN 0.713 nan 8.270 nan 0.000 0.441 156 S N -2.051 113.674 115.700 0.043 0.000 2.533 156 S HA 0.633 5.102 4.470 -0.003 0.000 0.271 156 S C 0.506 175.119 174.600 0.022 0.000 1.143 156 S CA -0.241 57.983 58.200 0.041 0.000 0.891 156 S CB 1.682 64.903 63.200 0.035 0.000 1.105 156 S HN 0.903 nan 8.310 nan 0.000 0.468 157 G N 2.091 110.906 108.800 0.024 0.000 2.196 157 G HA2 -0.339 3.620 3.960 -0.003 0.000 0.268 157 G HA3 -0.339 3.620 3.960 -0.003 0.000 0.268 157 G C 0.250 175.146 174.900 -0.006 0.000 0.975 157 G CA 0.691 45.798 45.100 0.012 0.000 0.648 157 G HN 1.462 nan 8.290 nan 0.000 0.538 158 N N -0.234 118.451 118.700 -0.025 0.000 2.338 158 N HA 0.348 5.086 4.740 -0.003 0.000 0.251 158 N C 0.144 175.580 175.510 -0.124 0.000 1.199 158 N CA 0.598 53.610 53.050 -0.063 0.000 0.879 158 N CB 0.252 38.698 38.487 -0.068 0.000 1.159 158 N HN 0.895 nan 8.380 nan 0.000 0.514 159 S N -1.017 114.635 115.700 -0.081 0.000 2.599 159 S HA 0.608 5.076 4.470 -0.003 0.000 0.287 159 S C -0.924 173.684 174.600 0.014 0.000 1.105 159 S CA -0.664 57.481 58.200 -0.091 0.000 0.899 159 S CB 2.634 65.809 63.200 -0.043 0.000 1.100 159 S HN 0.141 nan 8.310 nan 0.000 0.482 160 Q N 0.377 120.204 119.800 0.045 0.000 2.359 160 Q HA 0.477 4.816 4.340 -0.003 0.000 0.274 160 Q C -1.416 174.653 176.000 0.115 0.000 1.074 160 Q CA -0.591 55.252 55.803 0.067 0.000 0.810 160 Q CB 2.653 31.412 28.738 0.035 0.000 1.342 160 Q HN 0.791 nan 8.270 nan 0.000 0.427 161 E N 0.630 120.894 120.200 0.106 0.000 2.256 161 E HA 0.583 4.932 4.350 -0.003 0.000 0.267 161 E C -1.330 175.325 176.600 0.092 0.000 0.892 161 E CA -0.613 55.858 56.400 0.118 0.000 0.775 161 E CB 2.487 32.259 29.700 0.119 0.000 1.207 161 E HN 0.290 nan 8.360 nan 0.000 0.420 162 S N 1.233 116.993 115.700 0.101 0.000 2.571 162 S HA 0.478 4.946 4.470 -0.003 0.000 0.284 162 S C -1.347 173.314 174.600 0.102 0.000 1.128 162 S CA -0.617 57.634 58.200 0.085 0.000 0.970 162 S CB 1.200 64.444 63.200 0.073 0.000 1.039 162 S HN 0.246 nan 8.310 nan 0.000 0.485 163 V N 4.233 124.200 119.914 0.089 0.000 2.448 163 V HA 0.539 4.657 4.120 -0.003 0.000 0.295 163 V C 0.842 176.996 176.094 0.100 0.000 1.025 163 V CA -0.780 61.581 62.300 0.102 0.000 0.859 163 V CB 1.391 33.250 31.823 0.061 0.000 0.988 163 V HN 1.009 nan 8.190 nan 0.000 0.431 164 T N 1.548 116.171 114.554 0.116 0.000 2.766 164 T HA 0.327 4.676 4.350 -0.003 0.000 0.295 164 T C 0.136 174.931 174.700 0.159 0.000 1.024 164 T CA -0.564 61.599 62.100 0.104 0.000 1.018 164 T CB 0.827 69.738 68.868 0.071 0.000 1.002 164 T HN 0.626 nan 8.240 nan 0.000 0.532 165 E N 0.445 120.713 120.200 0.113 0.000 2.369 165 E HA 0.076 4.424 4.350 -0.003 0.000 0.255 165 E C 0.151 176.783 176.600 0.053 0.000 1.172 165 E CA -0.379 56.101 56.400 0.134 0.000 0.932 165 E CB 0.463 30.206 29.700 0.073 0.000 1.040 165 E HN 0.747 nan 8.360 nan 0.000 0.454 166 Q N 1.598 121.379 119.800 -0.032 0.000 2.255 166 Q HA -0.061 4.277 4.340 -0.003 0.000 0.280 166 Q C -0.710 175.122 176.000 -0.279 0.000 1.068 166 Q CA 0.018 55.539 55.803 -0.469 0.000 0.911 166 Q CB 0.315 28.789 28.738 -0.439 0.000 1.157 166 Q HN 0.288 nan 8.270 nan 0.000 0.380 167 D N 2.009 122.226 120.400 -0.304 0.000 2.520 167 D HA -0.096 4.543 4.640 -0.003 0.000 0.243 167 D C 0.877 177.085 176.300 -0.154 0.000 1.160 167 D CA 0.784 54.676 54.000 -0.181 0.000 0.877 167 D CB 0.787 41.485 40.800 -0.169 0.000 1.150 167 D HN 0.630 nan 8.370 nan 0.000 0.494 168 S N 3.148 118.791 115.700 -0.096 0.000 2.469 168 S HA -0.171 4.297 4.470 -0.003 0.000 0.238 168 S C 1.375 175.931 174.600 -0.074 0.000 0.998 168 S CA 0.775 58.932 58.200 -0.073 0.000 0.957 168 S CB 0.026 63.206 63.200 -0.034 0.000 0.764 168 S HN 0.508 nan 8.310 nan 0.000 0.514 169 K N 1.158 121.512 120.400 -0.078 0.000 2.161 169 K HA 0.054 4.372 4.320 -0.003 0.000 0.205 169 K C 0.963 177.511 176.600 -0.085 0.000 1.035 169 K CA 1.143 57.389 56.287 -0.067 0.000 0.970 169 K CB -0.062 32.409 32.500 -0.048 0.000 0.866 169 K HN 0.540 nan 8.250 nan 0.000 0.461 170 D N -0.793 119.546 120.400 -0.101 0.000 2.402 170 D HA 0.086 4.725 4.640 -0.003 0.000 0.216 170 D C -0.337 175.864 176.300 -0.165 0.000 1.128 170 D CA -0.138 53.796 54.000 -0.111 0.000 0.833 170 D CB 0.654 41.407 40.800 -0.078 0.000 0.971 170 D HN -0.119 nan 8.370 nan 0.000 0.503 171 S N -0.755 114.820 115.700 -0.208 0.000 3.473 171 S HA -0.202 4.266 4.470 -0.003 0.000 0.339 171 S C 0.634 175.048 174.600 -0.309 0.000 1.148 171 S CA 1.170 59.197 58.200 -0.288 0.000 0.969 171 S CB -2.380 60.629 63.200 -0.320 0.000 0.936 171 S HN 0.851 nan 8.310 nan 0.000 0.530 172 T N -1.803 112.576 114.554 -0.292 0.000 2.910 172 T HA 0.772 5.120 4.350 -0.003 0.000 0.279 172 T C -0.422 173.943 174.700 -0.559 0.000 0.989 172 T CA -0.650 61.276 62.100 -0.290 0.000 0.968 172 T CB 1.040 69.820 68.868 -0.146 0.000 1.135 172 T HN 0.124 nan 8.240 nan 0.000 0.562 173 Y N -0.841 119.186 120.300 -0.455 0.000 2.524 173 Y HA 0.667 5.215 4.550 -0.003 0.000 0.344 173 Y C 0.279 175.683 175.900 -0.826 0.000 1.012 173 Y CA -0.879 56.852 58.100 -0.615 0.000 1.068 173 Y CB 2.707 40.721 38.460 -0.743 0.000 1.249 173 Y HN 0.745 nan 8.280 nan 0.000 0.468 174 S N 2.416 118.016 115.700 -0.166 0.000 2.536 174 S HA 0.739 5.207 4.470 -0.003 0.000 0.287 174 S C -1.614 173.136 174.600 0.250 0.000 1.101 174 S CA -0.716 57.543 58.200 0.097 0.000 0.950 174 S CB 1.508 64.771 63.200 0.105 0.000 1.056 174 S HN 0.582 nan 8.310 nan 0.000 0.481 175 L N 2.502 123.990 121.223 0.441 0.000 2.393 175 L HA 0.841 5.179 4.340 -0.003 0.000 0.260 175 L C -1.036 175.976 176.870 0.237 0.000 1.002 175 L CA -0.318 54.714 54.840 0.319 0.000 0.818 175 L CB 2.078 44.365 42.059 0.380 0.000 1.369 175 L HN 0.768 nan 8.230 nan 0.000 0.412 176 S N 1.475 117.287 115.700 0.188 0.000 2.538 176 S HA 0.655 5.123 4.470 -0.003 0.000 0.288 176 S C -0.919 173.802 174.600 0.200 0.000 1.108 176 S CA -0.604 57.709 58.200 0.188 0.000 0.971 176 S CB 1.796 65.094 63.200 0.163 0.000 1.041 176 S HN 0.624 nan 8.310 nan 0.000 0.483 177 S N 1.911 117.768 115.700 0.261 0.000 2.478 177 S HA 0.694 5.162 4.470 -0.003 0.000 0.312 177 S C -0.880 174.054 174.600 0.557 0.000 1.094 177 S CA -0.408 58.024 58.200 0.387 0.000 1.081 177 S CB 0.841 64.280 63.200 0.397 0.000 1.007 177 S HN 0.814 nan 8.310 nan 0.000 0.475 178 T N 5.364 120.127 114.554 0.348 0.000 2.786 178 T HA 0.428 4.776 4.350 -0.003 0.000 0.283 178 T C -0.795 173.803 174.700 -0.170 0.000 0.992 178 T CA -0.432 61.764 62.100 0.161 0.000 0.954 178 T CB 1.026 69.939 68.868 0.076 0.000 0.934 178 T HN 0.532 nan 8.240 nan 0.000 0.440 179 L N 4.704 125.568 121.223 -0.598 0.000 2.264 179 L HA 0.575 4.913 4.340 -0.003 0.000 0.289 179 L C 0.042 176.667 176.870 -0.409 0.000 1.044 179 L CA 0.012 54.361 54.840 -0.818 0.000 0.807 179 L CB 0.808 41.936 42.059 -1.552 0.000 1.192 179 L HN 0.751 nan 8.230 nan 0.000 0.425 180 T N 4.211 118.609 114.554 -0.260 0.000 2.786 180 T HA 0.717 5.065 4.350 -0.003 0.000 0.283 180 T C -0.177 174.453 174.700 -0.117 0.000 0.992 180 T CA -0.645 61.356 62.100 -0.164 0.000 0.954 180 T CB 0.943 69.743 68.868 -0.113 0.000 0.934 180 T HN 0.465 nan 8.240 nan 0.000 0.440 181 L N 1.639 122.806 121.223 -0.094 0.000 2.230 181 L HA 0.731 5.069 4.340 -0.003 0.000 0.255 181 L C 0.378 177.237 176.870 -0.017 0.000 1.039 181 L CA -1.363 53.465 54.840 -0.022 0.000 0.846 181 L CB 2.115 44.212 42.059 0.063 0.000 1.419 181 L HN 0.810 nan 8.230 nan 0.000 0.435 182 S N -1.259 114.460 115.700 0.032 0.000 2.585 182 S HA 0.224 4.693 4.470 -0.003 0.000 0.277 182 S C 0.616 175.255 174.600 0.064 0.000 1.241 182 S CA -0.717 57.500 58.200 0.029 0.000 1.041 182 S CB 1.713 64.936 63.200 0.039 0.000 0.987 182 S HN 0.691 nan 8.310 nan 0.000 0.512 183 K N 1.512 121.933 120.400 0.034 0.000 2.127 183 K HA -0.237 4.081 4.320 -0.003 0.000 0.208 183 K C 2.017 178.705 176.600 0.146 0.000 1.047 183 K CA 1.649 57.977 56.287 0.068 0.000 0.927 183 K CB -0.779 31.743 32.500 0.037 0.000 0.716 183 K HN 0.792 nan 8.250 nan 0.000 0.450 184 A N 1.557 124.440 122.820 0.105 0.000 1.841 184 A HA -0.172 4.146 4.320 -0.003 0.000 0.214 184 A C 1.686 179.349 177.584 0.132 0.000 1.195 184 A CA 1.963 54.060 52.037 0.100 0.000 0.611 184 A CB -0.717 18.321 19.000 0.063 0.000 0.835 184 A HN 0.415 nan 8.150 nan 0.000 0.443 185 D N -1.823 118.664 120.400 0.145 0.000 2.265 185 D HA -0.138 4.501 4.640 -0.003 0.000 0.208 185 D C 1.498 177.988 176.300 0.318 0.000 0.977 185 D CA 1.237 55.349 54.000 0.188 0.000 0.871 185 D CB -0.333 40.565 40.800 0.163 0.000 0.925 185 D HN 0.627 nan 8.370 nan 0.000 0.485 186 Y N 1.739 122.143 120.300 0.175 0.000 2.130 186 Y HA -0.116 4.433 4.550 -0.002 0.000 0.287 186 Y C 1.891 177.968 175.900 0.294 0.000 1.124 186 Y CA 1.568 59.819 58.100 0.252 0.000 1.118 186 Y CB -0.198 38.328 38.460 0.109 0.000 0.994 186 Y HN -0.073 nan 8.280 nan 0.000 0.497 187 E N 0.252 120.563 120.200 0.185 0.000 2.267 187 E HA -0.239 4.109 4.350 -0.003 0.000 0.197 187 E C 1.717 178.288 176.600 -0.048 0.000 0.998 187 E CA 1.071 57.492 56.400 0.034 0.000 0.830 187 E CB -0.207 29.552 29.700 0.099 0.000 0.751 187 E HN 0.368 nan 8.360 nan 0.000 0.491 188 K N 0.675 121.030 120.400 -0.075 0.000 2.589 188 K HA -0.051 4.268 4.320 -0.003 0.000 0.192 188 K C -0.174 176.067 176.600 -0.597 0.000 1.029 188 K CA 0.396 56.511 56.287 -0.286 0.000 1.031 188 K CB 0.182 32.495 32.500 -0.311 0.000 0.821 188 K HN 0.129 nan 8.250 nan 0.000 0.502 189 H N -1.045 117.949 119.070 -0.125 0.000 2.928 189 H HA 0.140 4.695 4.556 -0.003 0.000 0.371 189 H C -0.118 175.036 175.328 -0.290 0.000 1.186 189 H CA -0.629 55.270 56.048 -0.248 0.000 1.134 189 H CB 2.162 31.690 29.762 -0.390 0.000 1.824 189 H HN -0.127 nan 8.280 nan 0.000 0.554 190 K N 0.778 121.054 120.400 -0.206 0.000 2.325 190 K HA 0.164 4.483 4.320 -0.003 0.000 0.203 190 K C -0.017 176.402 176.600 -0.301 0.000 1.128 190 K CA 0.256 56.428 56.287 -0.191 0.000 0.931 190 K CB 1.017 33.446 32.500 -0.118 0.000 1.125 190 K HN 0.177 nan 8.250 nan 0.000 0.487 191 V N 2.095 121.777 119.914 -0.387 0.000 2.394 191 V HA 0.358 4.477 4.120 -0.003 0.000 0.282 191 V C -1.730 173.995 176.094 -0.614 0.000 1.031 191 V CA -0.612 61.446 62.300 -0.404 0.000 0.881 191 V CB 0.797 32.481 31.823 -0.232 0.000 0.982 191 V HN 0.165 nan 8.190 nan 0.000 0.451 192 Y N 5.132 125.150 120.300 -0.469 0.000 2.331 192 Y HA 0.785 5.334 4.550 -0.003 0.000 0.334 192 Y C 0.357 176.218 175.900 -0.065 0.000 0.960 192 Y CA -0.142 57.804 58.100 -0.256 0.000 1.130 192 Y CB 2.040 40.303 38.460 -0.329 0.000 1.164 192 Y HN 0.855 nan 8.280 nan 0.000 0.458 193 A N 1.844 124.760 122.820 0.160 0.000 2.413 193 A HA 0.741 5.060 4.320 -0.003 0.000 0.307 193 A C -1.463 176.133 177.584 0.020 0.000 1.087 193 A CA -0.722 51.367 52.037 0.088 0.000 0.750 193 A CB 1.269 20.270 19.000 0.001 0.000 1.296 193 A HN 0.810 nan 8.150 nan 0.000 0.423 194 c N 1.205 119.716 118.600 -0.149 0.000 2.345 194 c HA 0.671 5.240 4.570 -0.003 0.000 0.323 194 c C -0.566 173.360 174.090 -0.273 0.000 1.276 194 c CA -0.410 55.668 56.329 -0.418 0.000 1.543 194 c CB 0.340 42.501 42.510 -0.581 0.000 2.211 194 c HN 0.823 nan 8.230 nan 0.000 0.493 195 E N 4.013 124.056 120.200 -0.261 0.000 2.113 195 E HA 0.498 4.846 4.350 -0.003 0.000 0.273 195 E C -1.226 175.267 176.600 -0.177 0.000 0.924 195 E CA -0.086 56.212 56.400 -0.169 0.000 0.764 195 E CB 1.868 31.505 29.700 -0.106 0.000 1.104 195 E HN 0.609 nan 8.360 nan 0.000 0.406 196 V N 3.055 122.874 119.914 -0.158 0.000 2.487 196 V HA 0.355 4.474 4.120 -0.003 0.000 0.298 196 V C 0.116 176.146 176.094 -0.106 0.000 1.028 196 V CA -0.671 61.538 62.300 -0.152 0.000 0.860 196 V CB 1.947 33.654 31.823 -0.193 0.000 0.991 196 V HN 0.652 nan 8.190 nan 0.000 0.427 197 T N 3.674 118.179 114.554 -0.082 0.000 2.841 197 T HA 0.583 4.931 4.350 -0.003 0.000 0.285 197 T C -1.117 173.581 174.700 -0.004 0.000 0.991 197 T CA -0.400 61.673 62.100 -0.045 0.000 0.966 197 T CB 0.949 69.790 68.868 -0.044 0.000 0.962 197 T HN 0.892 nan 8.240 nan 0.000 0.438 198 H N 3.491 122.497 119.070 -0.106 0.000 2.996 198 H HA 0.301 4.856 4.556 -0.003 0.000 0.368 198 H C 0.261 175.564 175.328 -0.042 0.000 1.185 198 H CA -0.492 55.499 56.048 -0.096 0.000 1.160 198 H CB 2.383 32.048 29.762 -0.160 0.000 1.820 198 H HN 0.752 nan 8.280 nan 0.000 0.547 199 Q N 2.208 121.563 119.800 -0.741 0.000 2.576 199 Q HA -0.057 4.281 4.340 -0.003 0.000 0.218 199 Q C 0.707 176.570 176.000 -0.228 0.000 0.983 199 Q CA 1.400 56.940 55.803 -0.438 0.000 0.920 199 Q CB -0.064 28.431 28.738 -0.405 0.000 0.973 199 Q HN 0.789 nan 8.270 nan 0.000 0.528 200 G N -0.535 108.254 108.800 -0.017 0.000 3.159 200 G HA2 0.235 4.193 3.960 -0.003 0.000 0.232 200 G HA3 0.235 4.193 3.960 -0.003 0.000 0.232 200 G C 0.194 175.178 174.900 0.141 0.000 1.116 200 G CA -0.327 44.899 45.100 0.210 0.000 0.767 200 G HN 0.111 nan 8.290 nan 0.000 0.547 201 L N 1.371 122.653 121.223 0.098 0.000 2.322 201 L HA 0.311 4.650 4.340 -0.003 0.000 0.279 201 L C 1.860 178.734 176.870 0.008 0.000 1.036 201 L CA -0.532 54.332 54.840 0.040 0.000 0.807 201 L CB 2.030 44.103 42.059 0.023 0.000 1.226 201 L HN 0.189 nan 8.230 nan 0.000 0.433 202 S N 0.955 116.655 115.700 0.001 0.000 2.345 202 S HA -0.027 4.441 4.470 -0.003 0.000 0.219 202 S C 0.792 175.383 174.600 -0.014 0.000 1.031 202 S CA 0.622 58.818 58.200 -0.007 0.000 0.984 202 S CB -0.021 63.175 63.200 -0.007 0.000 0.874 202 S HN 0.718 nan 8.310 nan 0.000 0.451 203 S N 1.124 116.813 115.700 -0.019 0.000 2.638 203 S HA 0.784 5.253 4.470 -0.003 0.000 0.302 203 S C -3.273 171.308 174.600 -0.032 0.000 1.096 203 S CA -1.727 56.458 58.200 -0.025 0.000 0.953 203 S CB 1.115 64.299 63.200 -0.025 0.000 1.107 203 S HN 0.165 nan 8.310 nan 0.000 0.503 204 P HA 0.364 nan 4.420 nan 0.000 0.270 204 P C -1.087 176.176 177.300 -0.061 0.000 1.223 204 P CA -0.472 62.598 63.100 -0.051 0.000 0.785 204 P CB 0.407 32.076 31.700 -0.051 0.000 0.923 205 V N 1.312 121.177 119.914 -0.081 0.000 2.715 205 V HA 0.553 4.672 4.120 -0.003 0.000 0.310 205 V C -0.056 175.973 176.094 -0.109 0.000 1.054 205 V CA -0.193 62.050 62.300 -0.095 0.000 0.928 205 V CB 2.195 33.949 31.823 -0.115 0.000 1.007 205 V HN 0.498 nan 8.190 nan 0.000 0.437 206 T N 4.220 118.714 114.554 -0.101 0.000 3.031 206 T HA 0.401 4.749 4.350 -0.003 0.000 0.305 206 T C -0.831 173.817 174.700 -0.086 0.000 0.985 206 T CA -0.736 61.304 62.100 -0.099 0.000 1.008 206 T CB 0.972 69.795 68.868 -0.075 0.000 1.005 206 T HN 0.433 nan 8.240 nan 0.000 0.444 207 K N 2.615 122.958 120.400 -0.095 0.000 2.244 207 K HA 0.787 5.105 4.320 -0.003 0.000 0.260 207 K C -0.133 176.476 176.600 0.015 0.000 0.951 207 K CA -0.601 55.652 56.287 -0.057 0.000 0.826 207 K CB 2.017 34.459 32.500 -0.097 0.000 1.108 207 K HN 0.795 nan 8.250 nan 0.000 0.433 208 S N 1.366 117.113 115.700 0.078 0.000 2.776 208 S HA 0.840 5.308 4.470 -0.003 0.000 0.292 208 S C -0.978 173.796 174.600 0.291 0.000 1.187 208 S CA -0.893 57.407 58.200 0.166 0.000 0.834 208 S CB 1.341 64.571 63.200 0.050 0.000 1.199 208 S HN 0.526 nan 8.310 nan 0.000 0.514 209 F N -1.104 118.915 119.950 0.115 0.000 2.703 209 F HA 0.659 5.184 4.527 -0.003 0.000 0.308 209 F C -1.500 174.385 175.800 0.143 0.000 1.126 209 F CA -1.019 57.050 58.000 0.114 0.000 0.959 209 F CB 0.434 39.509 39.000 0.125 0.000 1.297 209 F HN 0.700 nan 8.300 nan 0.000 0.441 210 N N 1.123 119.864 118.700 0.069 0.000 2.482 210 N HA 0.462 5.200 4.740 -0.003 0.000 0.279 210 N C -1.050 174.560 175.510 0.166 0.000 1.182 210 N CA -1.210 51.828 53.050 -0.020 0.000 0.969 210 N CB 1.054 39.558 38.487 0.028 0.000 1.201 210 N HN 0.453 nan 8.380 nan 0.000 0.523 211 R N 1.362 121.925 120.500 0.105 0.000 2.325 211 R HA 0.314 4.653 4.340 -0.003 0.000 0.323 211 R C 0.071 176.471 176.300 0.166 0.000 1.177 211 R CA -0.219 56.014 56.100 0.221 0.000 1.018 211 R CB -0.137 30.237 30.300 0.124 0.000 1.070 211 R HN 0.840 nan 8.270 nan 0.000 0.495 212 G N 0.000 108.919 108.800 0.199 0.000 5.446 212 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 212 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 212 G CA 0.000 45.179 45.100 0.132 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925