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 1n0x_1_M DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT LSLSPGERAT FScRSSHIRS RRVAWYQHKP GQAPRLVIHG DATA SEQUENCE VSNRASGISD RFSGSGSGTD FTLTITRVEP EDFALYYcQV YGASSYTFGQ DATA SEQUENCE GTKLERKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LRSPVTKSFN RGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.526 176.600 -0.124 0.000 1.382 1 E CA 0.000 56.359 56.400 -0.069 0.000 0.976 1 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 2 I N 2.886 123.304 120.570 -0.253 0.000 2.598 2 I HA 0.066 4.237 4.170 0.000 0.000 0.284 2 I C -0.068 176.030 176.117 -0.033 0.000 1.140 2 I CA 0.123 61.293 61.300 -0.217 0.000 1.420 2 I CB 1.022 38.879 38.000 -0.240 0.000 1.387 2 I HN -0.129 nan 8.210 nan 0.000 0.553 3 V N 7.946 127.893 119.914 0.055 0.000 2.448 3 V HA 0.425 4.545 4.120 0.000 0.000 0.295 3 V C -0.028 176.112 176.094 0.077 0.000 1.025 3 V CA -0.609 61.732 62.300 0.070 0.000 0.859 3 V CB 1.860 33.735 31.823 0.087 0.000 0.988 3 V HN 0.456 nan 8.190 nan 0.000 0.431 4 L N 4.032 125.297 121.223 0.070 0.000 2.322 4 L HA 0.643 4.983 4.340 0.000 0.000 0.281 4 L C -0.102 176.827 176.870 0.099 0.000 1.014 4 L CA -0.225 54.659 54.840 0.073 0.000 0.815 4 L CB 2.063 44.141 42.059 0.031 0.000 1.247 4 L HN 0.571 nan 8.230 nan 0.000 0.421 5 T N 2.447 117.066 114.554 0.108 0.000 2.815 5 T HA 0.367 4.717 4.350 0.000 0.000 0.289 5 T C -0.352 174.432 174.700 0.139 0.000 1.000 5 T CA -0.566 61.604 62.100 0.117 0.000 0.958 5 T CB 1.611 70.540 68.868 0.101 0.000 0.944 5 T HN 0.482 nan 8.240 nan 0.000 0.442 6 Q N 1.709 121.603 119.800 0.157 0.000 2.214 6 Q HA 0.735 5.075 4.340 0.000 0.000 0.251 6 Q C -0.346 175.764 176.000 0.183 0.000 0.936 6 Q CA -0.767 55.158 55.803 0.203 0.000 0.894 6 Q CB 1.558 30.438 28.738 0.238 0.000 1.252 6 Q HN 0.819 nan 8.270 nan 0.000 0.448 7 S N 0.382 116.205 115.700 0.205 0.000 2.537 7 S HA 0.620 5.090 4.470 0.000 0.000 0.271 7 S C -2.875 171.809 174.600 0.139 0.000 1.148 7 S CA -1.268 57.020 58.200 0.147 0.000 0.868 7 S CB 1.971 65.236 63.200 0.109 0.000 1.115 7 S HN 0.367 nan 8.310 nan 0.000 0.461 8 P HA 0.341 nan 4.420 nan 0.000 0.282 8 P C 1.019 178.379 177.300 0.100 0.000 1.287 8 P CA -0.251 62.890 63.100 0.069 0.000 0.792 8 P CB 0.329 32.045 31.700 0.026 0.000 1.163 9 G N -0.578 108.271 108.800 0.083 0.000 2.403 9 G HA2 -0.016 3.944 3.960 0.000 0.000 0.216 9 G HA3 -0.016 3.944 3.960 0.000 0.000 0.216 9 G C 0.111 175.073 174.900 0.103 0.000 1.154 9 G CA 0.836 45.991 45.100 0.093 0.000 0.784 9 G HN 0.558 nan 8.290 nan 0.000 0.538 10 T N -0.081 114.523 114.554 0.084 0.000 2.971 10 T HA 0.527 4.877 4.350 0.000 0.000 0.304 10 T C -1.121 173.620 174.700 0.068 0.000 1.038 10 T CA -0.472 61.686 62.100 0.098 0.000 1.007 10 T CB 2.270 71.187 68.868 0.082 0.000 1.055 10 T HN -0.046 nan 8.240 nan 0.000 0.451 11 L N 2.515 123.784 121.223 0.077 0.000 2.305 11 L HA 0.543 4.883 4.340 0.000 0.000 0.284 11 L C -0.159 176.773 176.870 0.104 0.000 1.013 11 L CA -0.585 54.261 54.840 0.011 0.000 0.819 11 L CB 1.629 43.596 42.059 -0.153 0.000 1.227 11 L HN 0.601 nan 8.230 nan 0.000 0.417 12 S N 5.700 121.462 115.700 0.103 0.000 2.461 12 S HA 0.675 5.145 4.470 0.000 0.000 0.322 12 S C -0.428 174.260 174.600 0.147 0.000 1.063 12 S CA -0.463 57.841 58.200 0.173 0.000 1.120 12 S CB 0.577 63.893 63.200 0.193 0.000 0.968 12 S HN 0.356 nan 8.310 nan 0.000 0.467 13 L N 2.096 123.443 121.223 0.206 0.000 2.376 13 L HA 0.649 4.989 4.340 0.000 0.000 0.258 13 L C 0.123 177.139 176.870 0.244 0.000 1.013 13 L CA -0.843 54.099 54.840 0.169 0.000 0.822 13 L CB 2.343 44.463 42.059 0.102 0.000 1.388 13 L HN 0.605 nan 8.230 nan 0.000 0.413 14 S N 0.147 115.938 115.700 0.151 0.000 2.651 14 S HA 0.672 5.142 4.470 0.000 0.000 0.291 14 S C -2.737 171.962 174.600 0.166 0.000 1.141 14 S CA -1.627 56.663 58.200 0.151 0.000 1.027 14 S CB 1.396 64.629 63.200 0.054 0.000 1.043 14 S HN 0.275 nan 8.310 nan 0.000 0.530 15 P HA 0.276 nan 4.420 nan 0.000 0.265 15 P C 1.076 178.397 177.300 0.034 0.000 1.187 15 P CA 1.373 64.536 63.100 0.105 0.000 0.766 15 P CB 0.213 31.983 31.700 0.116 0.000 0.820 16 G N 1.324 110.118 108.800 -0.009 0.000 2.234 16 G HA2 -0.202 3.758 3.960 0.000 0.000 0.235 16 G HA3 -0.202 3.758 3.960 0.000 0.000 0.235 16 G C 0.152 175.029 174.900 -0.037 0.000 0.997 16 G CA -0.303 44.783 45.100 -0.023 0.000 0.623 16 G HN 0.542 nan 8.290 nan 0.000 0.514 17 E N 0.146 120.326 120.200 -0.034 0.000 2.342 17 E HA 0.522 4.872 4.350 0.000 0.000 0.257 17 E C 0.433 176.981 176.600 -0.087 0.000 1.150 17 E CA -0.748 55.624 56.400 -0.046 0.000 0.926 17 E CB 0.888 30.573 29.700 -0.025 0.000 1.074 17 E HN 0.356 nan 8.360 nan 0.000 0.449 18 R N 0.404 120.846 120.500 -0.096 0.000 2.312 18 R HA 0.472 4.812 4.340 0.000 0.000 0.311 18 R C -1.355 174.846 176.300 -0.165 0.000 1.004 18 R CA -0.234 55.787 56.100 -0.131 0.000 0.902 18 R CB 1.023 31.256 30.300 -0.112 0.000 1.073 18 R HN 0.470 nan 8.270 nan 0.000 0.457 19 A N 3.269 125.959 122.820 -0.217 0.000 2.288 19 A HA 0.474 4.794 4.320 0.000 0.000 0.320 19 A C -0.894 176.487 177.584 -0.339 0.000 1.217 19 A CA -0.542 51.299 52.037 -0.327 0.000 0.840 19 A CB 1.477 20.267 19.000 -0.350 0.000 1.179 19 A HN 0.738 nan 8.150 nan 0.000 0.504 20 T N 2.994 117.301 114.554 -0.411 0.000 2.815 20 T HA 0.552 4.902 4.350 0.000 0.000 0.289 20 T C -0.988 173.499 174.700 -0.355 0.000 1.000 20 T CA 0.076 62.016 62.100 -0.267 0.000 0.958 20 T CB 0.042 68.818 68.868 -0.153 0.000 0.944 20 T HN 0.353 nan 8.240 nan 0.000 0.442 21 F N 1.548 121.391 119.950 -0.177 0.000 2.421 21 F HA 0.586 5.113 4.527 0.000 0.000 0.337 21 F C 0.935 176.798 175.800 0.105 0.000 1.105 21 F CA -0.765 57.201 58.000 -0.057 0.000 1.049 21 F CB 1.592 40.500 39.000 -0.152 0.000 1.139 21 F HN 0.353 nan 8.300 nan 0.000 0.479 22 S N 1.623 117.556 115.700 0.390 0.000 2.509 22 S HA 0.592 5.062 4.470 0.000 0.000 0.297 22 S C -1.201 173.684 174.600 0.475 0.000 1.118 22 S CA -0.657 57.771 58.200 0.380 0.000 1.074 22 S CB 1.683 65.006 63.200 0.205 0.000 1.038 22 S HN 0.781 nan 8.310 nan 0.000 0.498 23 c N 3.704 122.572 118.600 0.447 0.000 2.505 23 c HA 0.714 5.284 4.570 0.000 0.000 0.342 23 c C -0.670 173.582 174.090 0.270 0.000 1.121 23 c CA -0.649 55.866 56.329 0.310 0.000 1.306 23 c CB 0.321 42.931 42.510 0.166 0.000 1.897 23 c HN 0.987 nan 8.230 nan 0.000 0.446 24 R N 3.730 124.343 120.500 0.189 0.000 2.338 24 R HA 0.675 5.015 4.340 0.000 0.000 0.317 24 R C -0.352 176.039 176.300 0.151 0.000 0.968 24 R CA 0.239 56.429 56.100 0.150 0.000 0.849 24 R CB 1.432 31.794 30.300 0.104 0.000 1.128 24 R HN 0.771 nan 8.270 nan 0.000 0.448 25 S N 1.728 117.534 115.700 0.176 0.000 2.565 25 S HA 0.253 4.723 4.470 0.000 0.000 0.290 25 S C 0.788 175.473 174.600 0.141 0.000 1.150 25 S CA -0.195 58.105 58.200 0.167 0.000 1.058 25 S CB 1.161 64.499 63.200 0.230 0.000 1.032 25 S HN 0.768 nan 8.310 nan 0.000 0.510 26 S N 2.857 118.657 115.700 0.166 0.000 2.461 26 S HA 0.079 4.549 4.470 0.000 0.000 0.228 26 S C 0.935 175.600 174.600 0.108 0.000 1.005 26 S CA 0.380 58.673 58.200 0.156 0.000 0.942 26 S CB -0.474 62.866 63.200 0.234 0.000 0.776 26 S HN 0.836 nan 8.310 nan 0.000 0.514 27 H N 0.002 119.092 119.070 0.032 0.000 5.156 27 H HA 0.526 5.082 4.556 0.000 0.000 0.174 27 H C -0.580 174.775 175.328 0.045 0.000 1.325 27 H CA -0.748 55.314 56.048 0.023 0.000 0.402 27 H CB 0.581 30.344 29.762 0.003 0.000 1.600 27 H HN 0.144 nan 8.280 nan 0.000 0.311 28 I N 2.021 122.707 120.570 0.192 0.000 2.769 28 I HA 0.174 4.344 4.170 0.000 0.000 0.272 28 I C 0.591 176.768 176.117 0.099 0.000 1.408 28 I CA 0.039 61.405 61.300 0.110 0.000 0.925 28 I CB 0.812 38.840 38.000 0.047 0.000 1.407 28 I HN 0.385 nan 8.210 nan 0.000 0.550 29 R N 1.204 121.736 120.500 0.053 0.000 2.189 29 R HA -0.097 4.243 4.340 0.000 0.000 0.223 29 R C 2.115 178.420 176.300 0.009 0.000 1.092 29 R CA 1.526 57.649 56.100 0.039 0.000 0.989 29 R CB 0.139 30.453 30.300 0.024 0.000 0.876 29 R HN 0.647 nan 8.270 nan 0.000 0.457 30 S N 0.100 115.780 115.700 -0.033 0.000 2.481 30 S HA -0.036 4.434 4.470 0.000 0.000 0.231 30 S C 0.769 175.321 174.600 -0.079 0.000 0.996 30 S CA 0.088 58.248 58.200 -0.067 0.000 0.942 30 S CB 0.163 63.290 63.200 -0.123 0.000 0.768 30 S HN 0.227 nan 8.310 nan 0.000 0.520 31 R N -0.076 120.379 120.500 -0.074 0.000 3.954 31 R HA -0.120 4.220 4.340 0.000 0.000 0.422 31 R C -0.697 175.482 176.300 -0.201 0.000 1.091 31 R CA 1.003 57.059 56.100 -0.072 0.000 1.168 31 R CB -2.266 28.033 30.300 -0.002 0.000 1.752 31 R HN 0.582 nan 8.270 nan 0.000 0.547 32 R N 1.461 121.740 120.500 -0.370 0.000 3.268 32 R HA 0.287 4.627 4.340 0.000 0.000 0.217 32 R C -0.196 175.554 176.300 -0.917 0.000 1.568 32 R CA 0.056 55.685 56.100 -0.785 0.000 1.322 32 R CB 0.504 30.191 30.300 -1.022 0.000 1.280 32 R HN -0.133 nan 8.270 nan 0.000 0.667 33 V N 1.119 120.738 119.914 -0.491 0.000 2.638 33 V HA 0.686 4.806 4.120 0.000 0.000 0.306 33 V C -0.227 175.827 176.094 -0.065 0.000 1.052 33 V CA -0.916 61.126 62.300 -0.430 0.000 0.885 33 V CB 1.858 33.207 31.823 -0.791 0.000 0.999 33 V HN 0.637 nan 8.190 nan 0.000 0.424 34 A N 3.475 126.252 122.820 -0.070 0.000 2.469 34 A HA 0.965 5.285 4.320 0.000 0.000 0.299 34 A C -2.028 175.338 177.584 -0.363 0.000 1.098 34 A CA -0.603 51.372 52.037 -0.104 0.000 0.737 34 A CB 1.480 20.401 19.000 -0.132 0.000 1.312 34 A HN 0.776 nan 8.150 nan 0.000 0.414 35 W N -0.297 120.807 121.300 -0.326 0.000 2.819 35 W HA 0.691 5.351 4.660 0.000 0.000 0.337 35 W C -1.258 175.016 176.519 -0.408 0.000 1.077 35 W CA 0.059 57.295 57.345 -0.181 0.000 1.226 35 W CB 1.619 31.058 29.460 -0.036 0.000 1.419 35 W HN 0.621 nan 8.180 nan 0.000 0.502 36 Y N 0.761 121.310 120.300 0.416 0.000 2.570 36 Y HA 0.435 4.986 4.550 0.000 0.000 0.345 36 Y C -0.170 175.871 175.900 0.236 0.000 1.014 36 Y CA -1.442 56.823 58.100 0.276 0.000 1.063 36 Y CB 2.139 40.733 38.460 0.223 0.000 1.272 36 Y HN 0.299 nan 8.280 nan 0.000 0.477 37 Q N 2.251 122.182 119.800 0.218 0.000 2.333 37 Q HA 0.351 4.691 4.340 0.000 0.000 0.267 37 Q C -1.850 174.197 176.000 0.080 0.000 1.012 37 Q CA -0.641 55.086 55.803 -0.127 0.000 0.824 37 Q CB 1.476 30.111 28.738 -0.171 0.000 1.290 37 Q HN 0.943 nan 8.270 nan 0.000 0.449 38 H N 3.546 122.571 119.070 -0.075 0.000 2.924 38 H HA 0.396 4.952 4.556 0.000 0.000 0.333 38 H C -1.281 174.055 175.328 0.013 0.000 0.979 38 H CA -0.667 55.400 56.048 0.032 0.000 1.326 38 H CB 1.231 31.088 29.762 0.158 0.000 1.600 38 H HN 0.534 nan 8.280 nan 0.000 0.520 39 K N 5.240 125.624 120.400 -0.026 0.000 2.156 39 K HA 0.317 4.637 4.320 0.000 0.000 0.254 39 K C -2.685 173.771 176.600 -0.241 0.000 0.950 39 K CA -2.062 54.163 56.287 -0.103 0.000 0.849 39 K CB 1.666 34.166 32.500 0.000 0.000 1.100 39 K HN 0.407 nan 8.250 nan 0.000 0.434 40 P HA -0.094 nan 4.420 nan 0.000 0.260 40 P C 0.464 177.715 177.300 -0.082 0.000 1.172 40 P CA 1.091 64.098 63.100 -0.155 0.000 0.760 40 P CB 0.282 31.942 31.700 -0.067 0.000 0.773 41 G N 1.951 110.716 108.800 -0.059 0.000 2.155 41 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 41 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 41 G C -0.054 174.865 174.900 0.032 0.000 0.983 41 G CA -0.131 44.969 45.100 0.001 0.000 0.676 41 G HN 0.593 nan 8.290 nan 0.000 0.528 42 Q N -0.577 119.259 119.800 0.060 0.000 2.399 42 Q HA 0.729 5.069 4.340 0.000 0.000 0.276 42 Q C 0.164 176.268 176.000 0.174 0.000 1.098 42 Q CA -0.470 55.387 55.803 0.091 0.000 0.827 42 Q CB 2.021 30.802 28.738 0.072 0.000 1.386 42 Q HN 0.723 nan 8.270 nan 0.000 0.443 43 A N 2.157 125.032 122.820 0.091 0.000 2.477 43 A HA 0.401 4.721 4.320 0.000 0.000 0.246 43 A C -2.176 175.428 177.584 0.034 0.000 1.078 43 A CA -0.852 51.204 52.037 0.033 0.000 0.770 43 A CB -0.493 18.505 19.000 -0.004 0.000 1.011 43 A HN 0.372 nan 8.150 nan 0.000 0.494 44 P HA 0.230 nan 4.420 nan 0.000 0.268 44 P C -0.287 177.027 177.300 0.023 0.000 1.208 44 P CA 0.016 63.045 63.100 -0.119 0.000 0.777 44 P CB 0.422 31.892 31.700 -0.384 0.000 0.875 45 R N 2.044 122.609 120.500 0.109 0.000 2.561 45 R HA 0.456 4.796 4.340 0.000 0.000 0.297 45 R C -1.116 175.295 176.300 0.185 0.000 0.969 45 R CA -1.075 55.090 56.100 0.108 0.000 0.879 45 R CB 0.827 31.149 30.300 0.038 0.000 1.178 45 R HN 0.330 nan 8.270 nan 0.000 0.445 46 L N 5.009 126.328 121.223 0.159 0.000 2.410 46 L HA 0.119 4.459 4.340 0.000 0.000 0.273 46 L C -0.128 176.715 176.870 -0.045 0.000 1.152 46 L CA 0.605 55.468 54.840 0.039 0.000 0.855 46 L CB 1.556 43.624 42.059 0.016 0.000 1.129 46 L HN 0.637 nan 8.230 nan 0.000 0.463 47 V N 5.120 124.984 119.914 -0.083 0.000 2.911 47 V HA 0.297 4.417 4.120 0.000 0.000 0.237 47 V C 0.387 176.470 176.094 -0.019 0.000 1.156 47 V CA 0.274 62.525 62.300 -0.082 0.000 1.180 47 V CB 0.442 32.251 31.823 -0.022 0.000 0.932 47 V HN 0.575 nan 8.190 nan 0.000 0.483 48 I N 1.422 122.012 120.570 0.032 0.000 2.686 48 I HA 0.479 4.649 4.170 0.000 0.000 0.295 48 I C -1.073 175.097 176.117 0.087 0.000 1.114 48 I CA -0.315 61.029 61.300 0.074 0.000 1.038 48 I CB 1.936 40.038 38.000 0.169 0.000 1.238 48 I HN 0.450 nan 8.210 nan 0.000 0.420 49 H N 1.852 120.936 119.070 0.024 0.000 2.895 49 H HA 0.486 5.042 4.556 0.000 0.000 0.373 49 H C 0.424 175.813 175.328 0.101 0.000 1.174 49 H CA -0.361 55.706 56.048 0.033 0.000 1.144 49 H CB 2.149 31.882 29.762 -0.048 0.000 1.793 49 H HN 0.783 nan 8.280 nan 0.000 0.551 50 G N 0.883 109.830 108.800 0.244 0.000 2.249 50 G HA2 -0.294 3.666 3.960 0.000 0.000 0.273 50 G HA3 -0.294 3.666 3.960 0.000 0.000 0.273 50 G C 0.777 175.693 174.900 0.027 0.000 1.036 50 G CA 0.902 46.075 45.100 0.120 0.000 0.824 50 G HN 1.240 nan 8.290 nan 0.000 0.504 51 V N -2.105 117.830 119.914 0.036 0.000 0.449 51 V HA -0.396 3.724 4.120 0.000 0.000 0.092 51 V C 2.240 178.415 176.094 0.135 0.000 2.531 51 V CA 3.591 65.946 62.300 0.092 0.000 3.708 51 V CB -1.831 30.067 31.823 0.124 0.000 0.981 51 V HN 2.217 nan 8.190 nan 0.000 1.031 52 S N -1.526 114.200 115.700 0.043 0.000 2.847 52 S HA 0.301 4.771 4.470 0.000 0.000 0.254 52 S C 0.015 174.574 174.600 -0.067 0.000 1.039 52 S CA -0.095 58.115 58.200 0.017 0.000 1.113 52 S CB 0.207 63.428 63.200 0.034 0.000 1.092 52 S HN 0.649 nan 8.310 nan 0.000 0.620 53 N N 2.732 121.311 118.700 -0.202 0.000 2.422 53 N HA 0.303 5.043 4.740 0.000 0.000 0.266 53 N C -0.621 174.697 175.510 -0.320 0.000 1.007 53 N CA -0.262 52.582 53.050 -0.342 0.000 0.941 53 N CB 1.115 39.199 38.487 -0.672 0.000 1.115 53 N HN 0.329 nan 8.380 nan 0.000 0.492 54 R N 1.049 121.481 120.500 -0.113 0.000 2.491 54 R HA 0.278 4.618 4.340 0.000 0.000 0.283 54 R C 0.538 176.871 176.300 0.055 0.000 1.072 54 R CA -0.232 55.856 56.100 -0.021 0.000 1.048 54 R CB 0.606 30.914 30.300 0.013 0.000 0.983 54 R HN 0.571 nan 8.270 nan 0.000 0.450 55 A N 2.205 125.080 122.820 0.092 0.000 2.310 55 A HA 0.167 4.487 4.320 0.000 0.000 0.260 55 A C 0.145 177.760 177.584 0.051 0.000 1.112 55 A CA -0.388 51.726 52.037 0.129 0.000 0.804 55 A CB 0.280 19.317 19.000 0.062 0.000 1.081 55 A HN 0.810 nan 8.150 nan 0.000 0.499 56 S N -0.744 114.975 115.700 0.031 0.000 2.562 56 S HA 0.448 4.918 4.470 0.000 0.000 0.281 56 S C 1.103 175.699 174.600 -0.008 0.000 1.333 56 S CA 0.169 58.376 58.200 0.012 0.000 1.052 56 S CB 0.613 63.815 63.200 0.003 0.000 0.884 56 S HN 2.548 nan 8.310 nan 0.000 0.506 57 G N 1.375 110.173 108.800 -0.004 0.000 2.166 57 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 57 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 57 G C 0.011 174.892 174.900 -0.031 0.000 0.986 57 G CA 0.231 45.325 45.100 -0.012 0.000 0.683 57 G HN 0.705 nan 8.290 nan 0.000 0.527 58 I N 1.524 122.069 120.570 -0.042 0.000 2.331 58 I HA 0.384 4.554 4.170 0.000 0.000 0.292 58 I C 1.180 177.299 176.117 0.003 0.000 0.998 58 I CA -0.635 60.608 61.300 -0.095 0.000 1.267 58 I CB 1.095 39.009 38.000 -0.143 0.000 1.386 58 I HN 0.187 nan 8.210 nan 0.000 0.476 59 S N 4.210 119.952 115.700 0.070 0.000 2.563 59 S HA -0.052 4.418 4.470 0.000 0.000 0.284 59 S C 1.106 175.840 174.600 0.223 0.000 1.331 59 S CA -0.310 57.999 58.200 0.181 0.000 1.047 59 S CB 0.353 63.723 63.200 0.283 0.000 0.859 59 S HN 0.627 nan 8.310 nan 0.000 0.514 60 D N 3.465 123.943 120.400 0.130 0.000 2.378 60 D HA -0.065 4.575 4.640 0.000 0.000 0.227 60 D C 1.387 177.734 176.300 0.080 0.000 1.012 60 D CA 0.573 54.630 54.000 0.094 0.000 0.905 60 D CB -0.219 40.610 40.800 0.048 0.000 0.895 60 D HN 0.568 nan 8.370 nan 0.000 0.532 61 R N -0.774 119.787 120.500 0.101 0.000 2.235 61 R HA 0.098 4.438 4.340 0.000 0.000 0.213 61 R C -0.077 176.107 176.300 -0.193 0.000 1.059 61 R CA 0.280 56.340 56.100 -0.067 0.000 0.997 61 R CB -0.063 30.148 30.300 -0.148 0.000 0.884 61 R HN 0.162 nan 8.270 nan 0.000 0.462 62 F N 0.640 120.560 119.950 -0.050 0.000 2.415 62 F HA 0.239 4.766 4.527 0.000 0.000 0.348 62 F C 0.396 176.146 175.800 -0.083 0.000 1.119 62 F CA -0.697 57.256 58.000 -0.079 0.000 1.069 62 F CB 1.676 40.640 39.000 -0.061 0.000 1.124 62 F HN -0.177 nan 8.300 nan 0.000 0.472 63 S N 1.297 117.010 115.700 0.021 0.000 2.548 63 S HA 0.857 5.327 4.470 0.000 0.000 0.276 63 S C -0.646 173.912 174.600 -0.070 0.000 1.129 63 S CA -0.878 57.314 58.200 -0.013 0.000 0.931 63 S CB 1.541 64.726 63.200 -0.025 0.000 1.068 63 S HN 0.909 nan 8.310 nan 0.000 0.480 64 G N 0.932 109.711 108.800 -0.035 0.000 2.400 64 G HA2 0.746 4.706 3.960 0.000 0.000 0.333 64 G HA3 0.746 4.706 3.960 0.000 0.000 0.333 64 G C -0.428 174.513 174.900 0.068 0.000 1.143 64 G CA -0.422 44.670 45.100 -0.012 0.000 0.914 64 G HN 1.599 nan 8.290 nan 0.000 0.480 65 S N -0.689 115.096 115.700 0.141 0.000 2.727 65 S HA 0.944 5.414 4.470 0.000 0.000 0.278 65 S C -0.037 174.705 174.600 0.236 0.000 1.186 65 S CA 0.054 58.342 58.200 0.147 0.000 0.836 65 S CB 1.471 64.709 63.200 0.064 0.000 1.186 65 S HN 2.606 nan 8.310 nan 0.000 0.499 66 G N -0.192 108.685 108.800 0.128 0.000 2.462 66 G HA2 0.463 4.423 3.960 0.000 0.000 0.685 66 G HA3 0.463 4.423 3.960 0.000 0.000 0.685 66 G C -0.523 174.347 174.900 -0.050 0.000 1.295 66 G CA 0.244 45.338 45.100 -0.011 0.000 0.941 66 G HN 2.479 nan 8.290 nan 0.000 0.554 67 S N -1.474 113.995 115.700 -0.384 0.000 2.611 67 S HA 0.922 5.392 4.470 0.000 0.000 0.270 67 S C 1.165 175.539 174.600 -0.377 0.000 1.131 67 S CA 0.696 58.773 58.200 -0.204 0.000 0.826 67 S CB 1.166 64.340 63.200 -0.043 0.000 1.095 67 S HN 3.160 nan 8.310 nan 0.000 0.461 68 G N 1.630 110.368 108.800 -0.104 0.000 2.601 68 G HA2 -0.340 3.620 3.960 0.000 0.000 0.306 68 G HA3 -0.340 3.620 3.960 0.000 0.000 0.306 68 G C 0.923 175.775 174.900 -0.079 0.000 1.172 68 G CA 1.610 46.669 45.100 -0.067 0.000 0.966 68 G HN 2.358 nan 8.290 nan 0.000 0.542 69 T N -1.909 112.550 114.554 -0.158 0.000 3.054 69 T HA 0.447 4.797 4.350 0.000 0.000 0.255 69 T C -0.012 174.579 174.700 -0.182 0.000 1.035 69 T CA 1.079 63.143 62.100 -0.060 0.000 0.941 69 T CB 0.428 69.292 68.868 -0.007 0.000 1.026 69 T HN 0.476 nan 8.240 nan 0.000 0.533 70 D N 0.858 120.944 120.400 -0.523 0.000 2.629 70 D HA 0.536 5.176 4.640 0.000 0.000 0.250 70 D C -1.300 174.552 176.300 -0.747 0.000 1.126 70 D CA -0.326 53.434 54.000 -0.399 0.000 0.852 70 D CB 1.625 42.312 40.800 -0.189 0.000 1.335 70 D HN 0.207 nan 8.370 nan 0.000 0.518 71 F N 0.144 120.195 119.950 0.168 0.000 2.577 71 F HA 0.512 5.039 4.527 0.000 0.000 0.318 71 F C 0.517 176.556 175.800 0.398 0.000 1.065 71 F CA -0.526 57.633 58.000 0.264 0.000 0.929 71 F CB 2.397 41.561 39.000 0.274 0.000 1.237 71 F HN -0.075 nan 8.300 nan 0.000 0.468 72 T N 2.867 117.726 114.554 0.509 0.000 2.912 72 T HA 0.595 4.945 4.350 0.000 0.000 0.299 72 T C -1.789 172.851 174.700 -0.099 0.000 1.052 72 T CA -0.518 61.735 62.100 0.254 0.000 0.996 72 T CB 1.978 70.906 68.868 0.099 0.000 1.070 72 T HN 0.450 nan 8.240 nan 0.000 0.465 73 L N 2.549 123.429 121.223 -0.572 0.000 2.333 73 L HA 0.780 5.121 4.340 0.000 0.000 0.280 73 L C -0.700 175.982 176.870 -0.313 0.000 1.004 73 L CA 0.154 54.452 54.840 -0.903 0.000 0.820 73 L CB 1.711 42.627 42.059 -1.905 0.000 1.247 73 L HN 0.668 nan 8.230 nan 0.000 0.416 74 T N 6.211 120.625 114.554 -0.233 0.000 2.861 74 T HA 0.601 4.951 4.350 0.000 0.000 0.287 74 T C -0.324 174.242 174.700 -0.224 0.000 1.003 74 T CA -0.165 61.840 62.100 -0.158 0.000 0.977 74 T CB 1.241 70.032 68.868 -0.128 0.000 0.996 74 T HN 0.450 nan 8.240 nan 0.000 0.448 75 I N 3.323 123.735 120.570 -0.263 0.000 2.428 75 I HA 0.165 4.335 4.170 0.000 0.000 0.279 75 I C 1.555 177.493 176.117 -0.299 0.000 1.040 75 I CA -0.530 60.506 61.300 -0.441 0.000 1.171 75 I CB 1.178 38.862 38.000 -0.526 0.000 1.312 75 I HN 0.698 nan 8.210 nan 0.000 0.470 76 T N 4.516 118.923 114.554 -0.245 0.000 2.624 76 T HA -0.239 4.111 4.350 0.000 0.000 0.266 76 T C 0.774 175.382 174.700 -0.154 0.000 1.050 76 T CA 1.708 63.711 62.100 -0.163 0.000 1.163 76 T CB -0.269 68.525 68.868 -0.124 0.000 0.861 76 T HN 0.660 nan 8.240 nan 0.000 0.443 77 R N 0.120 120.513 120.500 -0.178 0.000 2.515 77 R HA 0.635 4.975 4.340 0.000 0.000 0.291 77 R C -1.622 174.566 176.300 -0.186 0.000 1.046 77 R CA -0.790 55.223 56.100 -0.144 0.000 0.914 77 R CB 1.391 31.634 30.300 -0.095 0.000 1.191 77 R HN -0.047 nan 8.270 nan 0.000 0.435 78 V N 2.731 122.537 119.914 -0.179 0.000 2.715 78 V HA 0.165 4.285 4.120 0.000 0.000 0.299 78 V C 0.292 176.282 176.094 -0.174 0.000 1.054 78 V CA 0.009 62.170 62.300 -0.232 0.000 1.077 78 V CB 1.054 32.726 31.823 -0.252 0.000 0.972 78 V HN 0.723 nan 8.190 nan 0.000 0.484 79 E N 4.534 124.614 120.200 -0.200 0.000 2.299 79 E HA 0.381 4.731 4.350 0.000 0.000 0.265 79 E C -1.973 174.562 176.600 -0.109 0.000 0.911 79 E CA -2.269 54.080 56.400 -0.086 0.000 0.789 79 E CB 1.745 31.432 29.700 -0.023 0.000 1.246 79 E HN 0.218 nan 8.360 nan 0.000 0.427 80 P HA -0.217 nan 4.420 nan 0.000 0.217 80 P C 0.941 178.376 177.300 0.225 0.000 1.148 80 P CA 1.583 64.855 63.100 0.287 0.000 0.834 80 P CB 0.271 32.099 31.700 0.212 0.000 0.783 81 E N -0.977 119.290 120.200 0.111 0.000 2.418 81 E HA -0.148 4.202 4.350 0.000 0.000 0.197 81 E C 0.740 177.412 176.600 0.120 0.000 1.026 81 E CA 0.805 57.277 56.400 0.120 0.000 0.862 81 E CB -0.667 29.096 29.700 0.106 0.000 0.799 81 E HN 0.240 nan 8.360 nan 0.000 0.518 82 D N 0.726 121.130 120.400 0.007 0.000 2.289 82 D HA 0.014 4.654 4.640 0.000 0.000 0.207 82 D C -0.073 176.279 176.300 0.087 0.000 0.966 82 D CA 0.226 54.264 54.000 0.063 0.000 0.868 82 D CB -0.229 40.511 40.800 -0.100 0.000 0.943 82 D HN 0.158 nan 8.370 nan 0.000 0.514 83 F N 1.205 121.300 119.950 0.241 0.000 2.590 83 F HA 0.295 4.822 4.527 0.000 0.000 0.389 83 F C 1.100 177.018 175.800 0.196 0.000 1.049 83 F CA -0.018 58.120 58.000 0.230 0.000 1.199 83 F CB 0.329 39.414 39.000 0.142 0.000 1.058 83 F HN -0.096 nan 8.300 nan 0.000 0.556 84 A N 2.969 126.013 122.820 0.373 0.000 2.375 84 A HA 0.586 4.906 4.320 0.000 0.000 0.299 84 A C -1.814 175.840 177.584 0.116 0.000 1.044 84 A CA -1.036 51.088 52.037 0.145 0.000 0.585 84 A CB 0.446 19.420 19.000 -0.044 0.000 1.438 84 A HN 0.498 nan 8.150 nan 0.000 0.574 85 L N 0.320 121.520 121.223 -0.039 0.000 2.325 85 L HA 0.615 4.955 4.340 0.000 0.000 0.279 85 L C -1.287 175.419 176.870 -0.273 0.000 1.054 85 L CA -0.398 54.418 54.840 -0.040 0.000 0.804 85 L CB 1.143 43.197 42.059 -0.007 0.000 1.200 85 L HN 0.690 nan 8.230 nan 0.000 0.436 86 Y N 1.609 121.870 120.300 -0.065 0.000 2.391 86 Y HA 0.494 5.044 4.550 0.000 0.000 0.341 86 Y C -0.829 175.061 175.900 -0.017 0.000 0.965 86 Y CA -0.575 57.520 58.100 -0.009 0.000 1.067 86 Y CB 1.655 39.897 38.460 -0.363 0.000 1.199 86 Y HN 0.283 nan 8.280 nan 0.000 0.450 87 Y N 1.581 122.146 120.300 0.441 0.000 2.485 87 Y HA 0.600 5.150 4.550 0.000 0.000 0.345 87 Y C 0.070 176.114 175.900 0.241 0.000 0.998 87 Y CA -1.385 56.936 58.100 0.369 0.000 1.059 87 Y CB 1.467 40.154 38.460 0.379 0.000 1.234 87 Y HN 0.727 nan 8.280 nan 0.000 0.461 88 c N 1.273 119.889 118.600 0.027 0.000 2.399 88 c HA 0.873 5.443 4.570 0.000 0.000 0.348 88 c C -0.666 173.312 174.090 -0.186 0.000 1.183 88 c CA -0.609 55.372 56.329 -0.581 0.000 2.023 88 c CB 1.437 43.222 42.510 -1.208 0.000 2.361 88 c HN 0.901 nan 8.230 nan 0.000 0.521 89 Q N 0.724 120.343 119.800 -0.302 0.000 2.426 89 Q HA 0.601 4.941 4.340 0.000 0.000 0.278 89 Q C -1.488 174.338 176.000 -0.290 0.000 1.007 89 Q CA -0.425 55.174 55.803 -0.339 0.000 0.850 89 Q CB 2.561 30.995 28.738 -0.507 0.000 1.427 89 Q HN 1.143 nan 8.270 nan 0.000 0.391 90 V N 0.532 120.252 119.914 -0.323 0.000 2.630 90 V HA 0.839 4.959 4.120 0.000 0.000 0.305 90 V C -1.055 174.834 176.094 -0.342 0.000 1.046 90 V CA -0.414 61.655 62.300 -0.385 0.000 0.934 90 V CB 0.873 32.477 31.823 -0.365 0.000 1.003 90 V HN 0.765 nan 8.190 nan 0.000 0.451 91 Y N 0.632 120.690 120.300 -0.404 0.000 2.644 91 Y HA 0.995 5.545 4.550 0.000 0.000 0.338 91 Y C 0.141 175.660 175.900 -0.635 0.000 1.119 91 Y CA -0.819 56.915 58.100 -0.611 0.000 1.060 91 Y CB 1.108 39.435 38.460 -0.222 0.000 1.294 91 Y HN 1.731 nan 8.280 nan 0.000 0.472 92 G N -0.009 108.347 108.800 -0.740 0.000 2.730 92 G HA2 0.348 4.308 3.960 0.000 0.000 0.686 92 G HA3 0.348 4.308 3.960 0.000 0.000 0.686 92 G C 0.263 174.954 174.900 -0.349 0.000 1.343 92 G CA 0.181 45.087 45.100 -0.323 0.000 0.826 92 G HN 2.540 nan 8.290 nan 0.000 0.582 93 A N -0.522 122.224 122.820 -0.123 0.000 2.704 93 A HA 0.196 4.516 4.320 0.000 0.000 0.299 93 A C 1.964 179.508 177.584 -0.068 0.000 1.507 93 A CA 2.133 54.122 52.037 -0.079 0.000 0.776 93 A CB -1.654 17.284 19.000 -0.103 0.000 1.027 93 A HN 2.739 nan 8.150 nan 0.000 0.475 94 S N -2.971 112.745 115.700 0.026 0.000 3.127 94 S HA -0.195 4.275 4.470 0.000 0.000 0.281 94 S C 0.353 174.985 174.600 0.054 0.000 1.293 94 S CA 1.239 59.517 58.200 0.129 0.000 1.156 94 S CB -1.639 61.602 63.200 0.067 0.000 1.389 94 S HN 1.847 nan 8.310 nan 0.000 0.672 95 S N 1.050 116.622 115.700 -0.214 0.000 2.601 95 S HA 0.611 5.081 4.470 0.000 0.000 0.312 95 S C -1.009 173.330 174.600 -0.435 0.000 1.107 95 S CA -0.373 57.690 58.200 -0.228 0.000 1.129 95 S CB 0.329 63.379 63.200 -0.249 0.000 0.982 95 S HN 0.362 nan 8.310 nan 0.000 0.469 96 Y N 1.388 121.654 120.300 -0.057 0.000 2.426 96 Y HA 0.516 5.066 4.550 0.000 0.000 0.325 96 Y C 0.477 176.343 175.900 -0.057 0.000 0.989 96 Y CA -0.616 57.442 58.100 -0.070 0.000 1.284 96 Y CB 1.831 40.284 38.460 -0.012 0.000 1.104 96 Y HN 0.409 nan 8.280 nan 0.000 0.481 97 T N 3.792 118.320 114.554 -0.044 0.000 2.912 97 T HA 0.715 5.065 4.350 0.000 0.000 0.299 97 T C -1.293 173.359 174.700 -0.080 0.000 1.052 97 T CA -0.507 61.614 62.100 0.036 0.000 0.996 97 T CB 0.628 69.508 68.868 0.019 0.000 1.070 97 T HN 0.219 nan 8.240 nan 0.000 0.465 98 F N 1.287 121.251 119.950 0.024 0.000 2.523 98 F HA 0.709 5.236 4.527 0.000 0.000 0.329 98 F C 1.236 177.081 175.800 0.077 0.000 1.061 98 F CA -0.553 57.470 58.000 0.039 0.000 0.967 98 F CB 1.389 40.387 39.000 -0.004 0.000 1.218 98 F HN 0.692 nan 8.300 nan 0.000 0.480 99 G N 0.237 109.228 108.800 0.318 0.000 2.616 99 G HA2 0.285 4.245 3.960 0.000 0.000 0.268 99 G HA3 0.285 4.245 3.960 0.000 0.000 0.268 99 G C 0.333 175.445 174.900 0.354 0.000 1.213 99 G CA -0.457 44.794 45.100 0.252 0.000 0.926 99 G HN 0.633 nan 8.290 nan 0.000 0.523 100 Q N -0.155 119.803 119.800 0.263 0.000 2.451 100 Q HA 0.233 4.573 4.340 0.000 0.000 0.206 100 Q C 0.823 176.970 176.000 0.245 0.000 0.947 100 Q CA 0.869 56.829 55.803 0.263 0.000 0.937 100 Q CB -0.359 28.483 28.738 0.173 0.000 1.025 100 Q HN 1.801 nan 8.270 nan 0.000 0.511 101 G N 0.242 109.127 108.800 0.143 0.000 2.705 101 G HA2 -0.145 3.815 3.960 0.000 0.000 0.686 101 G HA3 -0.145 3.815 3.960 0.000 0.000 0.686 101 G C -0.955 173.938 174.900 -0.012 0.000 1.285 101 G CA -0.232 44.716 45.100 -0.253 0.000 0.800 101 G HN 0.219 nan 8.290 nan 0.000 0.611 102 T N 1.814 116.414 114.554 0.077 0.000 2.824 102 T HA 0.545 4.895 4.350 0.000 0.000 0.282 102 T C 0.188 175.072 174.700 0.306 0.000 0.993 102 T CA -0.582 61.679 62.100 0.268 0.000 0.967 102 T CB 1.627 70.814 68.868 0.532 0.000 0.960 102 T HN 0.704 nan 8.240 nan 0.000 0.441 103 K N 3.364 123.914 120.400 0.250 0.000 2.248 103 K HA 0.452 4.772 4.320 0.000 0.000 0.281 103 K C -0.827 175.986 176.600 0.354 0.000 1.054 103 K CA -0.771 55.681 56.287 0.275 0.000 0.903 103 K CB 0.519 33.135 32.500 0.194 0.000 1.077 103 K HN 0.331 nan 8.250 nan 0.000 0.474 104 L N 5.250 126.766 121.223 0.489 0.000 2.255 104 L HA 0.267 4.607 4.340 0.000 0.000 0.289 104 L C -0.825 176.374 176.870 0.548 0.000 1.046 104 L CA 0.165 55.295 54.840 0.484 0.000 0.816 104 L CB 0.637 43.053 42.059 0.594 0.000 1.197 104 L HN 0.717 nan 8.230 nan 0.000 0.427 105 E N 3.729 124.199 120.200 0.450 0.000 2.299 105 E HA 0.545 4.895 4.350 0.000 0.000 0.260 105 E C -0.832 175.874 176.600 0.175 0.000 0.944 105 E CA -1.015 55.589 56.400 0.340 0.000 0.815 105 E CB 0.918 30.796 29.700 0.298 0.000 1.252 105 E HN 0.485 nan 8.360 nan 0.000 0.418 106 R N 1.261 121.538 120.500 -0.373 0.000 2.221 106 R HA 0.184 4.524 4.340 0.000 0.000 0.327 106 R C -0.402 175.778 176.300 -0.200 0.000 1.033 106 R CA -0.556 55.192 56.100 -0.586 0.000 0.887 106 R CB 0.680 30.276 30.300 -1.173 0.000 1.057 106 R HN 0.589 nan 8.270 nan 0.000 0.455 107 K N 4.200 124.563 120.400 -0.062 0.000 2.270 107 K HA 0.129 4.449 4.320 0.000 0.000 0.276 107 K C -0.588 175.823 176.600 -0.315 0.000 1.023 107 K CA -0.193 56.049 56.287 -0.075 0.000 0.955 107 K CB 0.603 33.139 32.500 0.059 0.000 0.975 107 K HN 0.784 nan 8.250 nan 0.000 0.471 108 R N 0.056 120.208 120.500 -0.580 0.000 2.781 108 R HA 0.290 4.630 4.340 0.000 0.000 0.268 108 R C -1.029 175.108 176.300 -0.272 0.000 1.047 108 R CA -1.002 54.826 56.100 -0.454 0.000 0.925 108 R CB 0.252 30.207 30.300 -0.575 0.000 1.246 108 R HN 0.596 nan 8.270 nan 0.000 0.456 109 T N -0.834 113.650 114.554 -0.117 0.000 2.900 109 T HA 0.258 4.608 4.350 0.000 0.000 0.307 109 T C 0.652 175.434 174.700 0.138 0.000 1.065 109 T CA -0.768 61.345 62.100 0.022 0.000 1.105 109 T CB 0.822 69.701 68.868 0.019 0.000 0.979 109 T HN 0.328 nan 8.240 nan 0.000 0.544 110 V N 1.873 121.912 119.914 0.209 0.000 2.673 110 V HA 0.434 4.554 4.120 0.000 0.000 0.303 110 V C 0.757 177.004 176.094 0.254 0.000 1.046 110 V CA 0.135 62.613 62.300 0.296 0.000 1.126 110 V CB -0.151 31.790 31.823 0.197 0.000 0.934 110 V HN 1.247 nan 8.190 nan 0.000 0.487 111 A N 4.572 127.596 122.820 0.339 0.000 2.353 111 A HA 0.823 5.143 4.320 0.000 0.000 0.299 111 A C -0.011 177.708 177.584 0.225 0.000 1.089 111 A CA -0.199 51.981 52.037 0.239 0.000 0.736 111 A CB 1.216 20.341 19.000 0.208 0.000 1.195 111 A HN 1.305 nan 8.150 nan 0.000 0.447 112 A N 4.223 127.129 122.820 0.142 0.000 2.407 112 A HA 0.717 5.037 4.320 0.000 0.000 0.248 112 A C -2.225 175.344 177.584 -0.025 0.000 1.082 112 A CA -1.178 50.885 52.037 0.043 0.000 0.785 112 A CB -0.199 18.836 19.000 0.058 0.000 1.020 112 A HN 0.609 nan 8.150 nan 0.000 0.489 113 P HA 0.267 nan 4.420 nan 0.000 0.281 113 P C -0.646 176.624 177.300 -0.050 0.000 1.249 113 P CA -0.310 62.769 63.100 -0.034 0.000 0.810 113 P CB 1.294 32.859 31.700 -0.225 0.000 1.008 114 S N 0.798 116.508 115.700 0.017 0.000 2.475 114 S HA 0.343 4.813 4.470 0.000 0.000 0.281 114 S C 0.173 174.649 174.600 -0.205 0.000 1.198 114 S CA -0.539 57.595 58.200 -0.111 0.000 1.063 114 S CB 0.490 63.711 63.200 0.035 0.000 0.972 114 S HN 0.199 nan 8.310 nan 0.000 0.486 115 V N 4.350 123.997 119.914 -0.446 0.000 2.547 115 V HA 0.625 4.745 4.120 0.000 0.000 0.299 115 V C -0.846 174.835 176.094 -0.688 0.000 1.040 115 V CA -0.568 61.510 62.300 -0.371 0.000 0.913 115 V CB 0.827 32.492 31.823 -0.262 0.000 0.992 115 V HN 0.772 nan 8.190 nan 0.000 0.449 116 F N 3.730 123.617 119.950 -0.105 0.000 2.578 116 F HA 0.654 5.181 4.527 0.000 0.000 0.311 116 F C -0.316 175.291 175.800 -0.321 0.000 1.094 116 F CA -0.520 57.331 58.000 -0.249 0.000 0.923 116 F CB 1.973 40.796 39.000 -0.296 0.000 1.230 116 F HN 0.318 nan 8.300 nan 0.000 0.450 117 I N 2.706 123.143 120.570 -0.222 0.000 2.509 117 I HA 0.587 4.757 4.170 0.000 0.000 0.293 117 I C -1.749 174.181 176.117 -0.312 0.000 1.020 117 I CA -0.719 60.536 61.300 -0.074 0.000 1.088 117 I CB 1.404 39.515 38.000 0.186 0.000 1.267 117 I HN 0.448 nan 8.210 nan 0.000 0.430 118 F N 7.313 127.376 119.950 0.188 0.000 2.477 118 F HA 0.559 5.086 4.527 0.000 0.000 0.335 118 F C -2.326 173.395 175.800 -0.132 0.000 1.130 118 F CA -2.248 55.752 58.000 -0.000 0.000 0.948 118 F CB 1.321 40.332 39.000 0.018 0.000 1.154 118 F HN 0.246 nan 8.300 nan 0.000 0.439 119 P HA 0.218 nan 4.420 nan 0.000 0.276 119 P C -2.517 174.635 177.300 -0.248 0.000 1.252 119 P CA -1.263 61.487 63.100 -0.583 0.000 0.802 119 P CB 0.070 31.148 31.700 -1.038 0.000 1.035 120 P HA 0.027 nan 4.420 nan 0.000 0.271 120 P C -0.373 176.795 177.300 -0.220 0.000 1.218 120 P CA 0.069 62.982 63.100 -0.311 0.000 0.780 120 P CB 0.355 31.717 31.700 -0.564 0.000 0.901 121 S N 0.738 116.344 115.700 -0.155 0.000 2.601 121 S HA 0.108 4.578 4.470 0.000 0.000 0.271 121 S C 0.776 175.324 174.600 -0.086 0.000 1.305 121 S CA -0.276 57.861 58.200 -0.104 0.000 1.022 121 S CB 0.476 63.624 63.200 -0.087 0.000 0.940 121 S HN 0.275 nan 8.310 nan 0.000 0.525 122 D N 1.547 121.917 120.400 -0.050 0.000 2.158 122 D HA -0.092 4.548 4.640 0.000 0.000 0.197 122 D C 1.705 177.985 176.300 -0.033 0.000 0.995 122 D CA 1.777 55.761 54.000 -0.027 0.000 0.846 122 D CB -0.174 40.620 40.800 -0.009 0.000 0.941 122 D HN 0.775 nan 8.370 nan 0.000 0.456 123 E N 0.245 120.421 120.200 -0.041 0.000 2.038 123 E HA -0.232 4.118 4.350 0.000 0.000 0.195 123 E C 1.971 178.543 176.600 -0.047 0.000 1.000 123 E CA 1.073 57.449 56.400 -0.040 0.000 0.803 123 E CB -0.207 29.468 29.700 -0.043 0.000 0.750 123 E HN 0.348 nan 8.360 nan 0.000 0.448 124 Q N 0.297 120.057 119.800 -0.066 0.000 2.084 124 Q HA -0.157 4.184 4.340 0.000 0.000 0.202 124 Q C 2.140 178.098 176.000 -0.070 0.000 0.978 124 Q CA 1.115 56.874 55.803 -0.074 0.000 0.844 124 Q CB -0.074 28.603 28.738 -0.103 0.000 0.898 124 Q HN 0.297 nan 8.270 nan 0.000 0.426 125 L N 0.715 121.892 121.223 -0.076 0.000 2.046 125 L HA -0.201 4.139 4.340 0.000 0.000 0.208 125 L C 2.721 179.579 176.870 -0.019 0.000 1.077 125 L CA 1.541 56.351 54.840 -0.050 0.000 0.747 125 L CB -0.525 41.515 42.059 -0.032 0.000 0.896 125 L HN 0.229 nan 8.230 nan 0.000 0.432 126 K N 0.359 120.748 120.400 -0.018 0.000 2.097 126 K HA -0.187 4.133 4.320 0.000 0.000 0.206 126 K C 2.198 178.790 176.600 -0.012 0.000 1.049 126 K CA 1.739 58.020 56.287 -0.009 0.000 0.933 126 K CB -0.018 32.476 32.500 -0.010 0.000 0.717 126 K HN 0.384 nan 8.250 nan 0.000 0.442 127 S N -1.670 114.017 115.700 -0.021 0.000 2.522 127 S HA 0.109 4.579 4.470 0.000 0.000 0.227 127 S C 1.349 175.938 174.600 -0.019 0.000 0.986 127 S CA 0.730 58.917 58.200 -0.021 0.000 0.929 127 S CB 0.470 63.654 63.200 -0.028 0.000 0.769 127 S HN 0.578 nan 8.310 nan 0.000 0.529 128 G N -0.534 108.255 108.800 -0.018 0.000 3.134 128 G HA2 -0.058 3.902 3.960 0.000 0.000 0.195 128 G HA3 -0.058 3.902 3.960 0.000 0.000 0.195 128 G C 0.163 175.054 174.900 -0.016 0.000 1.054 128 G CA 0.148 45.241 45.100 -0.013 0.000 0.828 128 G HN 0.768 nan 8.290 nan 0.000 0.462 129 T N -0.471 114.062 114.554 -0.035 0.000 2.693 129 T HA 0.827 5.177 4.350 0.000 0.000 0.278 129 T C -1.340 173.303 174.700 -0.096 0.000 0.994 129 T CA 0.761 62.834 62.100 -0.045 0.000 1.033 129 T CB 1.545 70.388 68.868 -0.041 0.000 1.342 129 T HN 1.645 nan 8.240 nan 0.000 0.538 130 A N 1.120 123.866 122.820 -0.123 0.000 2.398 130 A HA 0.716 5.036 4.320 0.000 0.000 0.301 130 A C -0.862 176.594 177.584 -0.213 0.000 1.041 130 A CA -0.546 51.346 52.037 -0.241 0.000 0.711 130 A CB 1.661 20.424 19.000 -0.394 0.000 1.240 130 A HN 0.627 nan 8.150 nan 0.000 0.420 131 S N 0.798 116.364 115.700 -0.224 0.000 2.519 131 S HA 0.596 5.066 4.470 0.000 0.000 0.309 131 S C -0.531 173.972 174.600 -0.161 0.000 1.100 131 S CA -0.487 57.613 58.200 -0.167 0.000 1.059 131 S CB 1.505 64.640 63.200 -0.108 0.000 1.008 131 S HN 0.700 nan 8.310 nan 0.000 0.478 132 V N 3.651 123.467 119.914 -0.164 0.000 2.398 132 V HA 0.556 4.676 4.120 0.000 0.000 0.286 132 V C -0.299 175.858 176.094 0.104 0.000 1.026 132 V CA -0.676 61.602 62.300 -0.037 0.000 0.868 132 V CB 1.444 33.202 31.823 -0.109 0.000 0.982 132 V HN 0.653 nan 8.190 nan 0.000 0.443 133 V N 3.677 123.815 119.914 0.372 0.000 2.555 133 V HA 0.472 4.592 4.120 0.000 0.000 0.302 133 V C -0.269 176.230 176.094 0.674 0.000 1.038 133 V CA -0.485 62.117 62.300 0.504 0.000 0.887 133 V CB 1.864 33.899 31.823 0.354 0.000 0.991 133 V HN 1.022 nan 8.190 nan 0.000 0.434 134 c N 6.655 125.619 118.600 0.607 0.000 2.369 134 c HA 0.817 5.387 4.570 0.000 0.000 0.322 134 c C -0.656 173.607 174.090 0.287 0.000 1.258 134 c CA -0.578 55.938 56.329 0.311 0.000 1.487 134 c CB 0.542 43.001 42.510 -0.084 0.000 2.165 134 c HN 0.872 nan 8.230 nan 0.000 0.483 135 L N 6.536 127.938 121.223 0.298 0.000 2.322 135 L HA 0.817 5.157 4.340 0.000 0.000 0.281 135 L C -1.380 175.650 176.870 0.266 0.000 1.014 135 L CA -0.148 54.888 54.840 0.327 0.000 0.815 135 L CB 1.433 43.764 42.059 0.454 0.000 1.247 135 L HN 0.587 nan 8.230 nan 0.000 0.421 136 L N 4.987 126.355 121.223 0.243 0.000 2.316 136 L HA 0.522 4.862 4.340 0.000 0.000 0.280 136 L C -0.495 176.619 176.870 0.407 0.000 1.006 136 L CA -0.102 54.860 54.840 0.203 0.000 0.836 136 L CB 1.142 43.208 42.059 0.011 0.000 1.221 136 L HN 0.672 nan 8.230 nan 0.000 0.418 137 N N 2.452 121.373 118.700 0.368 0.000 2.399 137 N HA 0.385 5.125 4.740 0.000 0.000 0.295 137 N C -0.605 175.070 175.510 0.276 0.000 1.048 137 N CA -0.316 52.928 53.050 0.324 0.000 0.886 137 N CB 0.794 39.481 38.487 0.334 0.000 1.185 137 N HN 0.403 nan 8.380 nan 0.000 0.487 138 N N 1.719 120.501 118.700 0.136 0.000 2.629 138 N HA -0.228 4.512 4.740 0.000 0.000 0.278 138 N C -1.462 174.115 175.510 0.111 0.000 1.102 138 N CA 1.043 54.120 53.050 0.043 0.000 0.759 138 N CB -1.362 37.160 38.487 0.058 0.000 0.911 138 N HN 0.476 nan 8.380 nan 0.000 0.553 139 F N -1.213 118.779 119.950 0.070 0.000 2.618 139 F HA 0.859 5.386 4.527 0.000 0.000 0.332 139 F C -0.490 175.453 175.800 0.239 0.000 1.061 139 F CA -1.432 56.579 58.000 0.019 0.000 0.974 139 F CB 1.481 40.312 39.000 -0.281 0.000 1.310 139 F HN 0.062 nan 8.300 nan 0.000 0.491 140 Y N 1.680 122.225 120.300 0.408 0.000 2.474 140 Y HA 0.459 5.009 4.550 0.000 0.000 0.326 140 Y C -2.996 173.193 175.900 0.482 0.000 1.160 140 Y CA -2.096 56.249 58.100 0.409 0.000 1.056 140 Y CB 2.254 40.842 38.460 0.214 0.000 1.330 140 Y HN 0.555 nan 8.280 nan 0.000 0.447 141 P HA 0.119 nan 4.420 nan 0.000 0.277 141 P C 0.038 177.248 177.300 -0.150 0.000 1.276 141 P CA 0.018 62.575 63.100 -0.905 0.000 0.788 141 P CB 1.136 32.453 31.700 -0.639 0.000 1.114 142 R N 0.358 120.634 120.500 -0.375 0.000 2.096 142 R HA -0.121 4.220 4.340 0.000 0.000 0.235 142 R C 0.230 176.541 176.300 0.017 0.000 1.127 142 R CA 1.385 57.275 56.100 -0.349 0.000 0.968 142 R CB -1.500 28.329 30.300 -0.785 0.000 0.861 142 R HN 0.393 nan 8.270 nan 0.000 0.440 143 E N 0.304 120.465 120.200 -0.066 0.000 2.585 143 E HA 0.279 4.629 4.350 0.000 0.000 0.252 143 E C -0.914 175.681 176.600 -0.008 0.000 0.981 143 E CA 1.108 57.475 56.400 -0.054 0.000 0.943 143 E CB 0.770 30.405 29.700 -0.108 0.000 0.923 143 E HN 0.462 nan 8.360 nan 0.000 0.486 144 A N 3.470 126.271 122.820 -0.032 0.000 2.589 144 A HA 0.600 4.920 4.320 0.000 0.000 0.296 144 A C -1.102 176.430 177.584 -0.087 0.000 1.062 144 A CA -0.889 51.098 52.037 -0.084 0.000 0.686 144 A CB 1.462 20.284 19.000 -0.296 0.000 1.282 144 A HN 0.410 nan 8.150 nan 0.000 0.404 145 K N 1.456 121.797 120.400 -0.098 0.000 2.345 145 K HA 0.697 5.017 4.320 0.000 0.000 0.255 145 K C -1.719 174.814 176.600 -0.111 0.000 0.934 145 K CA -0.442 55.796 56.287 -0.081 0.000 0.801 145 K CB 1.861 34.321 32.500 -0.066 0.000 1.137 145 K HN 0.485 nan 8.250 nan 0.000 0.424 146 V N 3.894 123.749 119.914 -0.100 0.000 2.444 146 V HA 0.279 4.399 4.120 0.000 0.000 0.294 146 V C -0.905 175.104 176.094 -0.143 0.000 1.022 146 V CA -0.710 61.489 62.300 -0.168 0.000 0.850 146 V CB 1.487 33.209 31.823 -0.168 0.000 0.992 146 V HN 0.756 nan 8.190 nan 0.000 0.426 147 Q N 3.903 123.585 119.800 -0.197 0.000 2.325 147 Q HA 0.454 4.794 4.340 0.000 0.000 0.270 147 Q C -1.652 174.261 176.000 -0.145 0.000 1.020 147 Q CA -0.269 55.475 55.803 -0.098 0.000 0.785 147 Q CB 1.330 30.031 28.738 -0.061 0.000 1.259 147 Q HN 0.635 nan 8.270 nan 0.000 0.452 148 W N 3.707 125.010 121.300 0.004 0.000 2.365 148 W HA 0.540 5.200 4.660 0.000 0.000 0.316 148 W C -0.024 176.482 176.519 -0.022 0.000 1.164 148 W CA -0.517 56.834 57.345 0.011 0.000 1.204 148 W CB 1.239 30.723 29.460 0.039 0.000 1.213 148 W HN 0.202 nan 8.180 nan 0.000 0.539 149 K N 2.777 123.315 120.400 0.230 0.000 2.471 149 K HA 0.536 4.856 4.320 0.000 0.000 0.252 149 K C -1.506 175.086 176.600 -0.014 0.000 0.938 149 K CA -1.001 55.324 56.287 0.063 0.000 0.796 149 K CB 2.192 34.688 32.500 -0.006 0.000 1.161 149 K HN 0.231 nan 8.250 nan 0.000 0.425 150 V N 3.084 122.916 119.914 -0.136 0.000 2.407 150 V HA 0.141 4.261 4.120 0.000 0.000 0.291 150 V C -0.298 175.589 176.094 -0.345 0.000 1.018 150 V CA -0.697 61.379 62.300 -0.374 0.000 0.842 150 V CB 1.280 32.845 31.823 -0.430 0.000 0.996 150 V HN 0.800 nan 8.190 nan 0.000 0.426 151 D N 4.677 124.881 120.400 -0.326 0.000 2.708 151 D HA -0.199 4.441 4.640 0.000 0.000 0.236 151 D C 0.960 177.191 176.300 -0.116 0.000 1.146 151 D CA 1.257 55.153 54.000 -0.173 0.000 0.662 151 D CB -0.756 40.009 40.800 -0.058 0.000 1.059 151 D HN 0.879 nan 8.370 nan 0.000 0.428 152 N N -3.469 115.162 118.700 -0.115 0.000 2.936 152 N HA -0.225 4.515 4.740 0.000 0.000 0.236 152 N C 0.224 175.695 175.510 -0.064 0.000 0.930 152 N CA 1.379 54.385 53.050 -0.074 0.000 0.966 152 N CB -1.371 37.083 38.487 -0.055 0.000 1.090 152 N HN 0.581 nan 8.380 nan 0.000 0.592 153 A N 0.772 123.540 122.820 -0.086 0.000 2.320 153 A HA 0.554 4.874 4.320 0.000 0.000 0.287 153 A C 0.415 177.973 177.584 -0.043 0.000 1.181 153 A CA -0.402 51.593 52.037 -0.070 0.000 0.831 153 A CB 0.504 19.442 19.000 -0.104 0.000 1.102 153 A HN 0.248 nan 8.150 nan 0.000 0.513 154 L N 2.778 123.990 121.223 -0.018 0.000 2.418 154 L HA 0.169 4.509 4.340 0.000 0.000 0.274 154 L C 0.004 176.889 176.870 0.025 0.000 1.135 154 L CA 0.496 55.343 54.840 0.012 0.000 0.870 154 L CB 0.525 42.589 42.059 0.008 0.000 1.154 154 L HN 0.644 nan 8.230 nan 0.000 0.462 155 Q N 3.536 123.378 119.800 0.069 0.000 2.256 155 Q HA 0.475 4.815 4.340 0.000 0.000 0.254 155 Q C -0.653 175.397 176.000 0.084 0.000 0.916 155 Q CA -0.220 55.625 55.803 0.071 0.000 0.932 155 Q CB 1.648 30.448 28.738 0.103 0.000 1.207 155 Q HN 0.705 nan 8.270 nan 0.000 0.426 156 S N -0.741 114.990 115.700 0.052 0.000 2.677 156 S HA 0.674 5.144 4.470 0.000 0.000 0.283 156 S C 0.529 175.152 174.600 0.039 0.000 1.159 156 S CA -0.083 58.149 58.200 0.053 0.000 1.001 156 S CB 1.578 64.801 63.200 0.039 0.000 1.032 156 S HN 0.887 nan 8.310 nan 0.000 0.487 157 G N 3.118 111.946 108.800 0.046 0.000 2.194 157 G HA2 -0.273 3.687 3.960 0.000 0.000 0.236 157 G HA3 -0.273 3.687 3.960 0.000 0.000 0.236 157 G C 0.218 175.130 174.900 0.021 0.000 0.987 157 G CA 0.149 45.269 45.100 0.032 0.000 0.635 157 G HN 1.248 nan 8.290 nan 0.000 0.520 158 N N 0.506 119.212 118.700 0.010 0.000 2.328 158 N HA 0.399 5.139 4.740 0.000 0.000 0.247 158 N C 0.165 175.644 175.510 -0.052 0.000 1.165 158 N CA 0.569 53.606 53.050 -0.021 0.000 0.873 158 N CB 0.292 38.758 38.487 -0.036 0.000 1.125 158 N HN 0.954 nan 8.380 nan 0.000 0.513 159 S N -1.169 114.528 115.700 -0.004 0.000 2.569 159 S HA 0.564 5.035 4.470 0.000 0.000 0.280 159 S C -0.958 173.684 174.600 0.070 0.000 1.111 159 S CA -0.821 57.385 58.200 0.010 0.000 0.887 159 S CB 2.345 65.602 63.200 0.095 0.000 1.095 159 S HN 0.142 nan 8.310 nan 0.000 0.476 160 Q N 0.634 120.484 119.800 0.083 0.000 2.356 160 Q HA 0.468 4.808 4.340 0.000 0.000 0.270 160 Q C -1.150 174.924 176.000 0.123 0.000 1.058 160 Q CA -0.605 55.250 55.803 0.087 0.000 0.802 160 Q CB 2.552 31.324 28.738 0.056 0.000 1.303 160 Q HN 0.729 nan 8.270 nan 0.000 0.444 161 E N 0.786 121.056 120.200 0.116 0.000 2.202 161 E HA 0.555 4.905 4.350 0.000 0.000 0.272 161 E C -1.093 175.571 176.600 0.107 0.000 0.951 161 E CA -0.568 55.910 56.400 0.129 0.000 0.813 161 E CB 2.242 32.015 29.700 0.121 0.000 1.151 161 E HN 0.276 nan 8.360 nan 0.000 0.398 162 S N 1.353 117.123 115.700 0.117 0.000 2.547 162 S HA 0.512 4.982 4.470 0.000 0.000 0.281 162 S C -1.274 173.400 174.600 0.123 0.000 1.118 162 S CA -0.611 57.650 58.200 0.102 0.000 0.947 162 S CB 1.231 64.484 63.200 0.088 0.000 1.053 162 S HN 0.248 nan 8.310 nan 0.000 0.482 163 V N 3.635 123.619 119.914 0.116 0.000 2.735 163 V HA 0.594 4.714 4.120 0.000 0.000 0.310 163 V C 0.522 176.692 176.094 0.126 0.000 1.061 163 V CA -0.835 61.550 62.300 0.141 0.000 0.913 163 V CB 2.017 33.926 31.823 0.142 0.000 1.005 163 V HN 1.012 nan 8.190 nan 0.000 0.428 164 T N 0.420 115.049 114.554 0.124 0.000 2.849 164 T HA 0.410 4.760 4.350 0.000 0.000 0.284 164 T C 0.001 174.769 174.700 0.114 0.000 1.004 164 T CA -0.644 61.505 62.100 0.083 0.000 1.021 164 T CB 1.020 69.907 68.868 0.032 0.000 1.013 164 T HN 0.577 nan 8.240 nan 0.000 0.527 165 E N 0.843 121.073 120.200 0.051 0.000 2.392 165 E HA 0.043 4.393 4.350 0.000 0.000 0.259 165 E C 0.272 176.798 176.600 -0.124 0.000 1.108 165 E CA -0.156 56.265 56.400 0.035 0.000 0.916 165 E CB 0.591 30.295 29.700 0.007 0.000 0.989 165 E HN 0.745 nan 8.360 nan 0.000 0.432 166 Q N 1.863 121.501 119.800 -0.270 0.000 2.286 166 Q HA -0.107 4.233 4.340 0.000 0.000 0.290 166 Q C -0.136 175.645 176.000 -0.365 0.000 1.049 166 Q CA 0.143 55.541 55.803 -0.673 0.000 0.923 166 Q CB 0.524 28.880 28.738 -0.636 0.000 1.183 166 Q HN 0.325 nan 8.270 nan 0.000 0.383 167 D N 1.945 122.128 120.400 -0.361 0.000 2.458 167 D HA -0.062 4.578 4.640 0.000 0.000 0.243 167 D C 0.593 176.783 176.300 -0.183 0.000 1.146 167 D CA 0.453 54.324 54.000 -0.214 0.000 0.877 167 D CB 0.952 41.641 40.800 -0.185 0.000 1.176 167 D HN 0.727 nan 8.370 nan 0.000 0.461 168 S N 3.340 118.968 115.700 -0.119 0.000 2.515 168 S HA -0.110 4.360 4.470 0.000 0.000 0.231 168 S C 1.488 176.040 174.600 -0.080 0.000 0.987 168 S CA 0.540 58.688 58.200 -0.088 0.000 0.936 168 S CB 0.309 63.483 63.200 -0.042 0.000 0.766 168 S HN 0.562 nan 8.310 nan 0.000 0.528 169 K N 1.396 121.745 120.400 -0.085 0.000 2.240 169 K HA 0.012 4.332 4.320 0.000 0.000 0.202 169 K C 0.813 177.362 176.600 -0.086 0.000 1.053 169 K CA 1.280 57.526 56.287 -0.069 0.000 0.973 169 K CB 0.095 32.564 32.500 -0.052 0.000 0.924 169 K HN 0.499 nan 8.250 nan 0.000 0.477 170 D N -1.424 118.913 120.400 -0.106 0.000 2.433 170 D HA 0.110 4.750 4.640 0.000 0.000 0.211 170 D C -0.190 176.011 176.300 -0.166 0.000 1.114 170 D CA -0.021 53.911 54.000 -0.112 0.000 0.837 170 D CB 0.842 41.595 40.800 -0.078 0.000 0.984 170 D HN 0.012 nan 8.370 nan 0.000 0.505 171 S N -0.866 114.705 115.700 -0.216 0.000 3.476 171 S HA -0.188 4.282 4.470 0.000 0.000 0.309 171 S C 0.564 174.991 174.600 -0.288 0.000 1.222 171 S CA 1.099 59.119 58.200 -0.301 0.000 0.922 171 S CB -2.509 60.480 63.200 -0.351 0.000 1.023 171 S HN 0.844 nan 8.310 nan 0.000 0.591 172 T N -1.381 113.023 114.554 -0.250 0.000 2.923 172 T HA 0.773 5.123 4.350 0.000 0.000 0.281 172 T C -0.320 174.105 174.700 -0.458 0.000 0.995 172 T CA -0.616 61.367 62.100 -0.195 0.000 0.985 172 T CB 1.089 69.898 68.868 -0.099 0.000 1.114 172 T HN 0.164 nan 8.240 nan 0.000 0.548 173 Y N -0.869 119.174 120.300 -0.428 0.000 2.598 173 Y HA 0.677 5.227 4.550 0.000 0.000 0.340 173 Y C 0.404 175.820 175.900 -0.806 0.000 1.038 173 Y CA -0.887 56.862 58.100 -0.585 0.000 1.100 173 Y CB 2.633 40.667 38.460 -0.710 0.000 1.281 173 Y HN 0.767 nan 8.280 nan 0.000 0.488 174 S N 1.724 117.293 115.700 -0.218 0.000 2.569 174 S HA 0.744 5.214 4.470 0.000 0.000 0.280 174 S C -1.770 172.959 174.600 0.216 0.000 1.111 174 S CA -0.772 57.445 58.200 0.028 0.000 0.887 174 S CB 1.927 65.166 63.200 0.065 0.000 1.095 174 S HN 0.583 nan 8.310 nan 0.000 0.476 175 L N 2.108 123.562 121.223 0.386 0.000 2.434 175 L HA 0.810 5.150 4.340 0.000 0.000 0.260 175 L C -1.062 175.957 176.870 0.247 0.000 0.983 175 L CA -0.299 54.729 54.840 0.313 0.000 0.820 175 L CB 2.058 44.352 42.059 0.393 0.000 1.361 175 L HN 0.803 nan 8.230 nan 0.000 0.410 176 S N 1.760 117.581 115.700 0.202 0.000 2.513 176 S HA 0.740 5.210 4.470 0.000 0.000 0.299 176 S C -0.859 173.869 174.600 0.214 0.000 1.087 176 S CA -0.593 57.732 58.200 0.208 0.000 1.012 176 S CB 1.852 65.156 63.200 0.174 0.000 1.044 176 S HN 0.657 nan 8.310 nan 0.000 0.485 177 S N 1.545 117.413 115.700 0.281 0.000 2.532 177 S HA 0.698 5.168 4.470 0.000 0.000 0.299 177 S C -1.030 173.846 174.600 0.461 0.000 1.105 177 S CA -0.425 57.993 58.200 0.363 0.000 1.018 177 S CB 1.213 64.667 63.200 0.423 0.000 1.021 177 S HN 0.821 nan 8.310 nan 0.000 0.483 178 T N 5.049 119.771 114.554 0.280 0.000 2.786 178 T HA 0.437 4.787 4.350 0.000 0.000 0.283 178 T C -0.847 173.794 174.700 -0.099 0.000 0.992 178 T CA -0.404 61.766 62.100 0.117 0.000 0.954 178 T CB 1.034 69.939 68.868 0.061 0.000 0.934 178 T HN 0.550 nan 8.240 nan 0.000 0.440 179 L N 4.023 124.982 121.223 -0.440 0.000 2.264 179 L HA 0.558 4.898 4.340 0.000 0.000 0.289 179 L C -0.090 176.580 176.870 -0.333 0.000 1.044 179 L CA 0.285 54.736 54.840 -0.648 0.000 0.807 179 L CB 0.912 42.163 42.059 -1.346 0.000 1.192 179 L HN 0.564 nan 8.230 nan 0.000 0.425 180 T N 6.603 121.034 114.554 -0.205 0.000 2.824 180 T HA 0.758 5.108 4.350 0.000 0.000 0.280 180 T C -0.858 173.793 174.700 -0.082 0.000 0.995 180 T CA -0.321 61.706 62.100 -0.121 0.000 1.009 180 T CB 1.111 69.934 68.868 -0.075 0.000 0.955 180 T HN 0.545 nan 8.240 nan 0.000 0.452 181 L N 0.066 121.259 121.223 -0.050 0.000 2.671 181 L HA 0.809 5.149 4.340 0.000 0.000 0.259 181 L C 0.040 176.925 176.870 0.025 0.000 1.021 181 L CA -1.300 53.546 54.840 0.010 0.000 0.871 181 L CB 0.867 42.968 42.059 0.070 0.000 1.472 181 L HN 0.569 nan 8.230 nan 0.000 0.410 182 S N -0.452 115.280 115.700 0.053 0.000 2.593 182 S HA 0.271 4.741 4.470 0.000 0.000 0.269 182 S C 0.896 175.551 174.600 0.092 0.000 1.334 182 S CA 0.226 58.458 58.200 0.053 0.000 1.015 182 S CB 0.855 64.088 63.200 0.055 0.000 0.912 182 S HN 0.993 nan 8.310 nan 0.000 0.541 183 K N 1.317 121.759 120.400 0.070 0.000 2.063 183 K HA -0.163 4.157 4.320 0.000 0.000 0.208 183 K C 2.198 178.891 176.600 0.154 0.000 1.048 183 K CA 1.389 57.740 56.287 0.106 0.000 0.928 183 K CB -0.888 31.649 32.500 0.062 0.000 0.713 183 K HN 0.789 nan 8.250 nan 0.000 0.442 184 A N 1.576 124.460 122.820 0.107 0.000 1.883 184 A HA -0.213 4.107 4.320 0.000 0.000 0.217 184 A C 1.703 179.359 177.584 0.120 0.000 1.186 184 A CA 2.140 54.233 52.037 0.093 0.000 0.624 184 A CB -0.649 18.389 19.000 0.062 0.000 0.822 184 A HN 0.417 nan 8.150 nan 0.000 0.444 185 D N -1.967 118.528 120.400 0.158 0.000 2.117 185 D HA -0.122 4.518 4.640 0.000 0.000 0.198 185 D C 1.679 178.183 176.300 0.339 0.000 0.982 185 D CA 1.372 55.510 54.000 0.229 0.000 0.828 185 D CB -0.465 40.461 40.800 0.210 0.000 0.967 185 D HN 0.574 nan 8.370 nan 0.000 0.464 186 Y N 1.974 122.390 120.300 0.194 0.000 2.128 186 Y HA -0.196 4.354 4.550 0.000 0.000 0.284 186 Y C 1.850 177.897 175.900 0.245 0.000 1.154 186 Y CA 1.732 59.971 58.100 0.232 0.000 1.149 186 Y CB -0.115 38.383 38.460 0.062 0.000 0.976 186 Y HN 0.013 nan 8.280 nan 0.000 0.505 187 E N -0.187 120.071 120.200 0.096 0.000 2.274 187 E HA -0.170 4.180 4.350 0.000 0.000 0.194 187 E C 1.874 178.441 176.600 -0.056 0.000 0.996 187 E CA 0.819 57.210 56.400 -0.014 0.000 0.840 187 E CB -0.110 29.628 29.700 0.063 0.000 0.772 187 E HN 0.389 nan 8.360 nan 0.000 0.491 188 K N 0.362 120.729 120.400 -0.055 0.000 2.486 188 K HA -0.022 4.298 4.320 0.000 0.000 0.194 188 K C -0.210 176.072 176.600 -0.530 0.000 1.033 188 K CA 0.478 56.618 56.287 -0.245 0.000 1.004 188 K CB 0.234 32.584 32.500 -0.251 0.000 0.798 188 K HN 0.123 nan 8.250 nan 0.000 0.495 189 H N -1.896 117.149 119.070 -0.042 0.000 2.855 189 H HA 0.230 4.786 4.556 0.000 0.000 0.363 189 H C 0.099 175.359 175.328 -0.114 0.000 1.185 189 H CA -0.819 55.164 56.048 -0.108 0.000 1.174 189 H CB 2.028 31.677 29.762 -0.189 0.000 1.857 189 H HN -0.201 nan 8.280 nan 0.000 0.565 190 K N 0.055 120.421 120.400 -0.057 0.000 2.362 190 K HA 0.286 4.606 4.320 0.000 0.000 0.203 190 K C -0.663 175.868 176.600 -0.115 0.000 1.198 190 K CA 0.286 56.549 56.287 -0.041 0.000 0.908 190 K CB 0.864 33.343 32.500 -0.035 0.000 1.236 190 K HN 0.281 nan 8.250 nan 0.000 0.487 191 V N 2.958 122.699 119.914 -0.289 0.000 2.364 191 V HA 0.307 4.427 4.120 0.000 0.000 0.272 191 V C -1.150 174.580 176.094 -0.607 0.000 1.036 191 V CA -0.572 61.537 62.300 -0.319 0.000 0.880 191 V CB 0.554 32.261 31.823 -0.193 0.000 0.991 191 V HN 0.123 nan 8.190 nan 0.000 0.460 192 Y N 2.952 122.981 120.300 -0.452 0.000 2.352 192 Y HA 0.777 5.327 4.550 0.000 0.000 0.339 192 Y C 0.325 176.079 175.900 -0.242 0.000 0.992 192 Y CA -0.457 57.411 58.100 -0.386 0.000 1.100 192 Y CB 2.124 40.148 38.460 -0.726 0.000 1.192 192 Y HN 0.740 nan 8.280 nan 0.000 0.458 193 A N 1.622 124.505 122.820 0.105 0.000 2.549 193 A HA 0.750 5.070 4.320 0.000 0.000 0.297 193 A C -1.320 176.244 177.584 -0.033 0.000 1.061 193 A CA -0.821 51.242 52.037 0.042 0.000 0.690 193 A CB 0.542 19.517 19.000 -0.041 0.000 1.287 193 A HN 0.954 nan 8.150 nan 0.000 0.402 194 c N 0.678 119.123 118.600 -0.257 0.000 2.340 194 c HA 0.828 5.398 4.570 0.000 0.000 0.323 194 c C -0.310 173.575 174.090 -0.340 0.000 1.260 194 c CA -0.651 55.333 56.329 -0.575 0.000 1.464 194 c CB 0.488 42.352 42.510 -1.077 0.000 2.156 194 c HN 0.967 nan 8.230 nan 0.000 0.476 195 E N 2.625 122.652 120.200 -0.288 0.000 2.134 195 E HA 0.587 4.937 4.350 0.000 0.000 0.278 195 E C -1.223 175.255 176.600 -0.202 0.000 0.959 195 E CA -0.352 55.931 56.400 -0.194 0.000 0.783 195 E CB 1.505 31.125 29.700 -0.134 0.000 1.095 195 E HN 0.715 nan 8.360 nan 0.000 0.399 196 V N 4.169 123.975 119.914 -0.181 0.000 2.417 196 V HA 0.315 4.435 4.120 0.000 0.000 0.291 196 V C -0.121 175.899 176.094 -0.124 0.000 1.024 196 V CA -0.572 61.623 62.300 -0.174 0.000 0.861 196 V CB 1.866 33.568 31.823 -0.201 0.000 0.985 196 V HN 0.727 nan 8.190 nan 0.000 0.436 197 T N 4.293 118.783 114.554 -0.107 0.000 2.779 197 T HA 0.625 4.975 4.350 0.000 0.000 0.280 197 T C -0.968 173.710 174.700 -0.037 0.000 0.987 197 T CA -0.328 61.729 62.100 -0.070 0.000 0.966 197 T CB 0.751 69.576 68.868 -0.072 0.000 0.933 197 T HN 0.865 nan 8.240 nan 0.000 0.442 198 H N 0.740 119.729 119.070 -0.135 0.000 3.046 198 H HA 0.297 4.853 4.556 0.000 0.000 0.363 198 H C 0.795 176.076 175.328 -0.079 0.000 1.203 198 H CA -0.573 55.394 56.048 -0.136 0.000 1.169 198 H CB 1.743 31.393 29.762 -0.188 0.000 1.851 198 H HN 0.528 nan 8.280 nan 0.000 0.546 199 Q N 2.259 121.684 119.800 -0.624 0.000 2.197 199 Q HA -0.096 4.244 4.340 0.000 0.000 0.207 199 Q C 1.331 177.280 176.000 -0.085 0.000 0.984 199 Q CA 1.916 57.526 55.803 -0.323 0.000 0.869 199 Q CB -0.271 28.247 28.738 -0.366 0.000 0.906 199 Q HN 0.892 nan 8.270 nan 0.000 0.426 200 G N -0.056 108.825 108.800 0.136 0.000 2.744 200 G HA2 0.094 4.054 3.960 0.000 0.000 0.211 200 G HA3 0.094 4.054 3.960 0.000 0.000 0.211 200 G C 0.262 175.239 174.900 0.129 0.000 1.143 200 G CA -0.182 45.050 45.100 0.220 0.000 0.788 200 G HN 0.168 nan 8.290 nan 0.000 0.534 201 L N 0.472 121.753 121.223 0.096 0.000 2.272 201 L HA 0.378 4.718 4.340 0.000 0.000 0.289 201 L C 1.403 178.276 176.870 0.005 0.000 1.032 201 L CA -0.849 54.012 54.840 0.035 0.000 0.810 201 L CB 1.783 43.853 42.059 0.017 0.000 1.205 201 L HN 0.060 nan 8.230 nan 0.000 0.422 202 R N 1.211 121.711 120.500 -0.001 0.000 2.103 202 R HA -0.111 4.229 4.340 0.000 0.000 0.242 202 R C 0.371 176.660 176.300 -0.018 0.000 1.142 202 R CA 1.438 57.532 56.100 -0.009 0.000 0.960 202 R CB -0.171 30.124 30.300 -0.009 0.000 0.858 202 R HN 0.754 nan 8.270 nan 0.000 0.439 203 S N -0.990 114.696 115.700 -0.023 0.000 2.556 203 S HA 0.472 4.942 4.470 0.000 0.000 0.271 203 S C -2.932 171.645 174.600 -0.039 0.000 1.135 203 S CA -1.961 56.221 58.200 -0.031 0.000 0.858 203 S CB 2.346 65.528 63.200 -0.030 0.000 1.114 203 S HN -0.237 nan 8.310 nan 0.000 0.468 204 P HA 0.192 nan 4.420 nan 0.000 0.264 204 P C -1.032 176.226 177.300 -0.069 0.000 1.179 204 P CA -0.162 62.901 63.100 -0.061 0.000 0.763 204 P CB 0.334 31.995 31.700 -0.064 0.000 0.806 205 V N 3.936 123.797 119.914 -0.088 0.000 2.483 205 V HA 0.375 4.495 4.120 0.000 0.000 0.295 205 V C 0.263 176.286 176.094 -0.117 0.000 1.035 205 V CA -0.036 62.204 62.300 -0.099 0.000 0.896 205 V CB 1.884 33.639 31.823 -0.114 0.000 0.986 205 V HN 0.511 nan 8.190 nan 0.000 0.447 206 T N 5.368 119.859 114.554 -0.106 0.000 2.824 206 T HA 0.513 4.863 4.350 0.000 0.000 0.282 206 T C -0.606 174.034 174.700 -0.100 0.000 0.993 206 T CA -0.824 61.209 62.100 -0.111 0.000 0.967 206 T CB 1.267 70.083 68.868 -0.088 0.000 0.960 206 T HN 0.401 nan 8.240 nan 0.000 0.441 207 K N 2.386 122.721 120.400 -0.108 0.000 2.270 207 K HA 0.786 5.106 4.320 0.000 0.000 0.255 207 K C -0.387 176.208 176.600 -0.009 0.000 0.936 207 K CA -0.689 55.556 56.287 -0.069 0.000 0.809 207 K CB 2.080 34.519 32.500 -0.102 0.000 1.131 207 K HN 0.839 nan 8.250 nan 0.000 0.427 208 S N 1.025 116.756 115.700 0.052 0.000 2.656 208 S HA 0.839 5.309 4.470 0.000 0.000 0.273 208 S C -0.958 173.771 174.600 0.216 0.000 1.168 208 S CA -0.948 57.305 58.200 0.088 0.000 0.817 208 S CB 1.306 64.500 63.200 -0.009 0.000 1.146 208 S HN 0.514 nan 8.310 nan 0.000 0.475 209 F N -1.163 118.875 119.950 0.147 0.000 2.686 209 F HA 0.677 5.204 4.527 0.000 0.000 0.311 209 F C -1.465 174.448 175.800 0.189 0.000 1.128 209 F CA -1.084 57.003 58.000 0.145 0.000 0.946 209 F CB 1.059 40.150 39.000 0.152 0.000 1.336 209 F HN 0.655 nan 8.300 nan 0.000 0.457 210 N N 1.598 120.503 118.700 0.342 0.000 2.424 210 N HA 0.248 4.988 4.740 0.000 0.000 0.271 210 N C -1.013 174.736 175.510 0.398 0.000 0.985 210 N CA -1.022 52.166 53.050 0.229 0.000 0.921 210 N CB 1.299 39.868 38.487 0.136 0.000 1.149 210 N HN 0.454 nan 8.380 nan 0.000 0.492 211 R N 2.461 123.178 120.500 0.362 0.000 2.446 211 R HA 0.029 4.369 4.340 0.000 0.000 0.325 211 R C 0.503 176.910 176.300 0.179 0.000 0.997 211 R CA 1.036 57.323 56.100 0.311 0.000 1.010 211 R CB -0.672 29.655 30.300 0.045 0.000 0.946 211 R HN 1.002 nan 8.270 nan 0.000 0.422 212 G N 3.674 112.586 108.800 0.187 0.000 3.736 212 G HA2 -0.190 3.770 3.960 0.000 0.000 0.196 212 G HA3 -0.190 3.770 3.960 0.000 0.000 0.196 212 G C -0.350 174.614 174.900 0.108 0.000 1.811 212 G CA -0.203 44.968 45.100 0.119 0.000 1.175 212 G HN 0.539 nan 8.290 nan 0.000 0.429 213 E N 1.211 121.481 120.200 0.118 0.000 2.063 213 E HA 0.504 4.854 4.350 0.000 0.000 0.265 213 E C 0.661 177.326 176.600 0.108 0.000 0.919 213 E CA -0.074 56.383 56.400 0.094 0.000 0.756 213 E CB 0.193 29.940 29.700 0.078 0.000 1.120 213 E HN 0.821 nan 8.360 nan 0.000 0.414 214 C N 0.000 119.349 119.300 0.082 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.056 59.018 0.064 0.000 1.963 214 C CB 0.000 27.777 27.740 0.061 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568