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 2qc3_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMIALLAPGQ GSQTEGMLSP WLQLPGAADQ IAAWSKAADL DLARLGTTAS DATA SEQUENCE TEEITDTAVA QPLIVAATLL AHQELARRCV LAGKDVIVAG HSVGEIAAYA DATA SEQUENCE IAGVIAADDA VALAATRGAE MAKACATEPT GMSAVLGGDE TEVLSRLEQL DATA SEQUENCE DLVPANRNAA GQIVAAGRLT ALEKLAEDPP AKARVRALGV AGAFHTEFMA DATA SEQUENCE PALDGFAAAA ANIATADPTA TLLSNRDGKP VTSAAAAMDT LVSQLTQPVR DATA SEQUENCE WDLCTATLRE HTVTAIVEFP PAGTLSGIAK RELRGVPARA VKSPADLDEL DATA SEQUENCE AN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.353 175.328 0.042 0.000 0.993 0 H CA 0.000 56.068 56.048 0.033 0.000 1.023 0 H CB 0.000 29.780 29.762 0.030 0.000 1.292 1 M N 1.541 121.106 119.600 -0.059 0.000 2.365 1 M HA 0.514 4.994 4.480 0.000 0.000 0.287 1 M C -2.075 174.214 176.300 -0.018 0.000 1.154 1 M CA -0.836 54.401 55.300 -0.104 0.000 0.941 1 M CB 1.947 34.548 32.600 0.002 0.000 1.704 1 M HN 0.431 nan 8.290 nan 0.000 0.479 2 I N 3.730 124.281 120.570 -0.031 0.000 2.354 2 I HA 0.551 4.721 4.170 0.000 0.000 0.292 2 I C 0.111 176.258 176.117 0.050 0.000 0.989 2 I CA -0.189 61.136 61.300 0.041 0.000 1.188 2 I CB 1.844 39.880 38.000 0.060 0.000 1.342 2 I HN 0.701 nan 8.210 nan 0.000 0.457 3 A N 7.655 130.516 122.820 0.067 0.000 2.309 3 A HA 0.694 5.014 4.320 0.000 0.000 0.290 3 A C -0.423 177.246 177.584 0.141 0.000 1.206 3 A CA -0.390 51.692 52.037 0.075 0.000 0.850 3 A CB -0.017 19.021 19.000 0.064 0.000 1.118 3 A HN 0.690 nan 8.150 nan 0.000 0.523 4 L N 4.176 125.498 121.223 0.165 0.000 2.276 4 L HA 0.420 4.760 4.340 0.000 0.000 0.286 4 L C -0.774 176.241 176.870 0.242 0.000 1.024 4 L CA -0.183 54.835 54.840 0.296 0.000 0.826 4 L CB 0.885 43.121 42.059 0.296 0.000 1.211 4 L HN 0.572 nan 8.230 nan 0.000 0.422 5 L N 3.427 124.843 121.223 0.322 0.000 2.313 5 L HA 0.717 5.057 4.340 0.000 0.000 0.283 5 L C 0.150 177.147 176.870 0.213 0.000 1.013 5 L CA -0.569 54.435 54.840 0.273 0.000 0.816 5 L CB 1.851 44.095 42.059 0.308 0.000 1.236 5 L HN 0.627 nan 8.230 nan 0.000 0.419 6 A N 5.457 128.324 122.820 0.077 0.000 2.271 6 A HA 0.742 5.062 4.320 0.000 0.000 0.317 6 A C -2.392 175.169 177.584 -0.039 0.000 1.245 6 A CA -1.579 50.451 52.037 -0.012 0.000 0.857 6 A CB 0.433 19.363 19.000 -0.117 0.000 1.175 6 A HN 0.416 nan 8.150 nan 0.000 0.512 7 P HA 0.300 nan 4.420 nan 0.000 0.272 7 P C 0.371 177.621 177.300 -0.083 0.000 1.230 7 P CA 0.258 63.300 63.100 -0.098 0.000 0.788 7 P CB 1.330 32.992 31.700 -0.064 0.000 0.949 8 G N 0.702 109.440 108.800 -0.104 0.000 2.938 8 G HA2 0.297 4.257 3.960 0.000 0.000 0.258 8 G HA3 0.297 4.257 3.960 0.000 0.000 0.258 8 G C -0.562 174.311 174.900 -0.045 0.000 1.356 8 G CA -0.698 44.383 45.100 -0.030 0.000 1.052 8 G HN 0.499 nan 8.290 nan 0.000 0.550 9 Q N -1.099 118.700 119.800 -0.002 0.000 2.474 9 Q HA 0.374 4.714 4.340 0.000 0.000 0.256 9 Q C 1.139 177.137 176.000 -0.003 0.000 1.048 9 Q CA 1.186 56.995 55.803 0.010 0.000 0.922 9 Q CB 0.736 29.512 28.738 0.063 0.000 1.288 9 Q HN 1.220 nan 8.270 nan 0.000 0.484 10 G N -0.095 108.708 108.800 0.005 0.000 2.213 10 G HA2 -0.303 3.657 3.960 0.000 0.000 0.226 10 G HA3 -0.303 3.657 3.960 0.000 0.000 0.226 10 G C 0.764 175.650 174.900 -0.023 0.000 0.992 10 G CA 0.403 45.498 45.100 -0.009 0.000 0.632 10 G HN 0.667 nan 8.290 nan 0.000 0.511 11 S N 0.357 116.041 115.700 -0.027 0.000 2.502 11 S HA 0.270 4.740 4.470 0.000 0.000 0.215 11 S C 1.123 175.725 174.600 0.003 0.000 1.009 11 S CA 0.859 59.047 58.200 -0.020 0.000 0.908 11 S CB 0.065 63.245 63.200 -0.033 0.000 0.801 11 S HN 1.076 nan 8.310 nan 0.000 0.505 12 Q N 2.871 122.675 119.800 0.007 0.000 2.349 12 Q HA 0.297 4.637 4.340 0.000 0.000 0.287 12 Q C -0.301 175.714 176.000 0.025 0.000 1.044 12 Q CA 0.517 56.332 55.803 0.020 0.000 0.918 12 Q CB -0.192 28.555 28.738 0.017 0.000 1.242 12 Q HN 0.428 nan 8.270 nan 0.000 0.405 13 T N -1.430 113.146 114.554 0.036 0.000 2.923 13 T HA 0.413 4.764 4.350 0.000 0.000 0.311 13 T C -0.466 174.259 174.700 0.042 0.000 1.183 13 T CA -0.990 61.131 62.100 0.035 0.000 1.020 13 T CB 1.295 70.184 68.868 0.036 0.000 1.165 13 T HN 0.656 nan 8.240 nan 0.000 0.482 14 E N 0.888 121.108 120.200 0.034 0.000 2.481 14 E HA 0.363 4.714 4.350 0.000 0.000 0.263 14 E C 1.193 177.819 176.600 0.043 0.000 0.992 14 E CA -0.015 56.406 56.400 0.036 0.000 0.938 14 E CB -0.349 29.367 29.700 0.026 0.000 0.933 14 E HN 1.536 nan 8.360 nan 0.000 0.453 15 G N 3.492 112.321 108.800 0.049 0.000 2.155 15 G HA2 -0.408 3.552 3.960 0.000 0.000 0.257 15 G HA3 -0.408 3.552 3.960 0.000 0.000 0.257 15 G C 0.733 175.682 174.900 0.082 0.000 0.983 15 G CA 0.811 45.944 45.100 0.055 0.000 0.676 15 G HN 0.781 nan 8.290 nan 0.000 0.528 16 M N -1.471 118.188 119.600 0.099 0.000 2.346 16 M HA 0.184 4.664 4.480 0.000 0.000 0.263 16 M C 2.112 178.558 176.300 0.245 0.000 1.064 16 M CA 1.852 57.241 55.300 0.149 0.000 1.083 16 M CB -0.369 32.305 32.600 0.124 0.000 1.399 16 M HN 0.236 nan 8.290 nan 0.000 0.435 17 L N -0.204 121.144 121.223 0.208 0.000 2.554 17 L HA 0.099 4.440 4.340 0.000 0.000 0.225 17 L C 2.362 179.370 176.870 0.230 0.000 1.104 17 L CA -0.115 54.892 54.840 0.278 0.000 0.866 17 L CB -0.271 41.902 42.059 0.191 0.000 1.047 17 L HN 0.325 nan 8.230 nan 0.000 0.468 18 S N 1.458 117.235 115.700 0.129 0.000 2.369 18 S HA -0.135 4.335 4.470 0.000 0.000 0.225 18 S C -0.455 174.150 174.600 0.007 0.000 1.043 18 S CA 1.949 60.185 58.200 0.059 0.000 1.074 18 S CB -1.247 61.970 63.200 0.028 0.000 0.962 18 S HN 0.382 nan 8.310 nan 0.000 0.433 19 P HA -0.051 nan 4.420 nan 0.000 0.234 19 P C 0.309 177.356 177.300 -0.422 0.000 1.167 19 P CA 0.953 63.885 63.100 -0.280 0.000 0.763 19 P CB -0.232 31.231 31.700 -0.394 0.000 0.835 20 W N -0.655 120.661 121.300 0.027 0.000 2.808 20 W HA 0.277 4.937 4.660 0.000 0.000 0.266 20 W C 2.059 178.588 176.519 0.016 0.000 1.247 20 W CA -0.171 57.193 57.345 0.032 0.000 1.440 20 W CB -0.564 28.931 29.460 0.059 0.000 1.040 20 W HN -0.256 nan 8.180 nan 0.000 0.606 21 L N 0.995 122.329 121.223 0.186 0.000 2.622 21 L HA -0.093 4.247 4.340 0.000 0.000 0.233 21 L C 1.785 178.684 176.870 0.049 0.000 1.156 21 L CA 0.897 55.798 54.840 0.101 0.000 0.866 21 L CB -0.460 41.643 42.059 0.073 0.000 0.980 21 L HN 0.183 nan 8.230 nan 0.000 0.448 22 Q N -0.425 119.394 119.800 0.031 0.000 2.302 22 Q HA 0.103 4.443 4.340 0.000 0.000 0.202 22 Q C 0.656 176.661 176.000 0.009 0.000 0.936 22 Q CA 0.117 55.918 55.803 -0.003 0.000 0.886 22 Q CB 0.344 29.056 28.738 -0.044 0.000 0.986 22 Q HN 0.448 nan 8.270 nan 0.000 0.487 23 L N 3.225 124.473 121.223 0.043 0.000 2.483 23 L HA 0.086 4.426 4.340 0.000 0.000 0.275 23 L C -1.889 175.000 176.870 0.033 0.000 1.220 23 L CA -1.573 53.300 54.840 0.055 0.000 0.833 23 L CB -0.107 42.030 42.059 0.129 0.000 1.102 23 L HN -0.000 nan 8.230 nan 0.000 0.490 24 P HA 0.068 nan 4.420 nan 0.000 0.270 24 P C 0.566 177.863 177.300 -0.004 0.000 1.242 24 P CA 0.507 63.611 63.100 0.006 0.000 0.768 24 P CB 1.064 32.767 31.700 0.006 0.000 0.820 25 G N 3.319 112.105 108.800 -0.024 0.000 2.213 25 G HA2 -0.318 3.642 3.960 0.000 0.000 0.236 25 G HA3 -0.318 3.642 3.960 0.000 0.000 0.236 25 G C 1.013 175.858 174.900 -0.091 0.000 0.991 25 G CA 0.451 45.518 45.100 -0.054 0.000 0.629 25 G HN 0.662 nan 8.290 nan 0.000 0.517 26 A N 1.040 123.829 122.820 -0.052 0.000 1.834 26 A HA 0.324 4.644 4.320 0.000 0.000 0.216 26 A C 2.932 180.448 177.584 -0.113 0.000 1.203 26 A CA 3.581 55.581 52.037 -0.062 0.000 0.621 26 A CB -1.293 17.732 19.000 0.043 0.000 0.841 26 A HN 1.886 nan 8.150 nan 0.000 0.446 27 A N -0.475 122.309 122.820 -0.060 0.000 1.927 27 A HA -0.308 4.012 4.320 0.000 0.000 0.220 27 A C 1.955 179.475 177.584 -0.106 0.000 1.185 27 A CA 2.291 54.292 52.037 -0.061 0.000 0.639 27 A CB -0.820 18.161 19.000 -0.032 0.000 0.820 27 A HN 0.674 nan 8.150 nan 0.000 0.451 28 D N -1.198 119.130 120.400 -0.120 0.000 2.144 28 D HA -0.162 4.478 4.640 0.000 0.000 0.200 28 D C 2.047 178.202 176.300 -0.242 0.000 0.978 28 D CA 1.488 55.406 54.000 -0.138 0.000 0.833 28 D CB -0.077 40.659 40.800 -0.106 0.000 0.961 28 D HN 0.651 nan 8.370 nan 0.000 0.470 29 Q N -0.304 119.267 119.800 -0.382 0.000 2.083 29 Q HA -0.066 4.275 4.340 0.000 0.000 0.198 29 Q C 2.316 177.759 176.000 -0.928 0.000 0.969 29 Q CA 0.553 55.889 55.803 -0.779 0.000 0.838 29 Q CB 0.202 28.333 28.738 -1.013 0.000 0.900 29 Q HN 0.314 nan 8.270 nan 0.000 0.436 30 I N 0.493 120.751 120.570 -0.519 0.000 2.361 30 I HA -0.224 3.946 4.170 0.000 0.000 0.251 30 I C 2.162 178.231 176.117 -0.079 0.000 1.133 30 I CA 1.131 62.313 61.300 -0.196 0.000 1.413 30 I CB -1.282 36.689 38.000 -0.049 0.000 1.073 30 I HN 0.162 nan 8.210 nan 0.000 0.424 31 A N 0.800 123.548 122.820 -0.119 0.000 1.873 31 A HA -0.058 4.262 4.320 0.000 0.000 0.215 31 A C 2.583 180.151 177.584 -0.026 0.000 1.186 31 A CA 1.683 53.691 52.037 -0.049 0.000 0.616 31 A CB -0.695 18.272 19.000 -0.056 0.000 0.823 31 A HN 0.381 nan 8.150 nan 0.000 0.442 32 A N -1.316 121.448 122.820 -0.093 0.000 1.933 32 A HA -0.133 4.187 4.320 0.000 0.000 0.218 32 A C 1.941 179.628 177.584 0.172 0.000 1.175 32 A CA 1.495 53.525 52.037 -0.011 0.000 0.628 32 A CB -0.735 18.214 19.000 -0.084 0.000 0.814 32 A HN 0.739 nan 8.150 nan 0.000 0.444 33 W N 0.149 121.455 121.300 0.011 0.000 2.476 33 W HA 0.088 4.747 4.660 -0.001 0.000 0.281 33 W C 2.494 179.017 176.519 0.007 0.000 1.230 33 W CA 0.503 57.853 57.345 0.008 0.000 1.287 33 W CB -1.411 28.053 29.460 0.007 0.000 1.108 33 W HN 0.301 nan 8.180 nan 0.000 0.567 34 S N 0.049 115.879 115.700 0.217 0.000 2.402 34 S HA -0.164 4.307 4.470 0.000 0.000 0.229 34 S C 1.850 176.507 174.600 0.096 0.000 1.021 34 S CA 1.472 59.749 58.200 0.128 0.000 0.974 34 S CB -0.051 63.198 63.200 0.083 0.000 0.800 34 S HN 0.284 nan 8.310 nan 0.000 0.484 35 K N 1.308 121.766 120.400 0.096 0.000 2.044 35 K HA 0.067 4.387 4.320 0.000 0.000 0.204 35 K C 2.260 178.904 176.600 0.074 0.000 1.049 35 K CA 0.982 57.312 56.287 0.071 0.000 0.945 35 K CB -0.329 32.208 32.500 0.061 0.000 0.724 35 K HN 0.263 nan 8.250 nan 0.000 0.440 36 A N 0.822 123.703 122.820 0.103 0.000 1.933 36 A HA -0.079 4.241 4.320 0.000 0.000 0.218 36 A C 2.070 179.685 177.584 0.052 0.000 1.175 36 A CA 1.916 54.001 52.037 0.080 0.000 0.628 36 A CB -0.511 18.552 19.000 0.105 0.000 0.814 36 A HN 0.454 nan 8.150 nan 0.000 0.444 37 A N -1.427 121.430 122.820 0.061 0.000 2.308 37 A HA 0.367 4.687 4.320 0.000 0.000 0.217 37 A C 0.672 178.277 177.584 0.035 0.000 1.216 37 A CA 0.946 53.005 52.037 0.036 0.000 0.864 37 A CB -0.326 18.694 19.000 0.033 0.000 0.902 37 A HN 0.581 nan 8.150 nan 0.000 0.499 38 D N -1.792 118.634 120.400 0.042 0.000 2.686 38 D HA -0.151 4.489 4.640 0.000 0.000 0.235 38 D C -0.718 175.601 176.300 0.032 0.000 1.160 38 D CA 0.711 54.732 54.000 0.034 0.000 0.645 38 D CB -1.269 39.545 40.800 0.024 0.000 1.039 38 D HN 0.249 nan 8.370 nan 0.000 0.423 39 L N 0.853 122.101 121.223 0.041 0.000 2.482 39 L HA 0.348 4.688 4.340 0.000 0.000 0.263 39 L C -0.697 176.201 176.870 0.048 0.000 0.957 39 L CA -0.752 54.111 54.840 0.038 0.000 0.836 39 L CB 1.987 44.068 42.059 0.035 0.000 1.324 39 L HN -0.018 nan 8.230 nan 0.000 0.406 40 D N 4.100 124.524 120.400 0.039 0.000 2.600 40 D HA 0.094 4.734 4.640 0.000 0.000 0.226 40 D C 1.323 177.652 176.300 0.049 0.000 1.119 40 D CA 0.219 54.243 54.000 0.041 0.000 1.051 40 D CB 0.303 41.121 40.800 0.031 0.000 1.106 40 D HN 0.535 nan 8.370 nan 0.000 0.491 41 L N 1.469 122.732 121.223 0.067 0.000 2.127 41 L HA -0.213 4.127 4.340 0.000 0.000 0.211 41 L C 2.533 179.448 176.870 0.074 0.000 1.089 41 L CA 1.066 55.955 54.840 0.080 0.000 0.757 41 L CB -0.395 41.739 42.059 0.125 0.000 0.899 41 L HN 0.281 nan 8.230 nan 0.000 0.434 42 A N 1.626 124.483 122.820 0.062 0.000 1.859 42 A HA -0.261 4.059 4.320 0.000 0.000 0.217 42 A C 2.383 179.995 177.584 0.047 0.000 1.198 42 A CA 2.254 54.322 52.037 0.051 0.000 0.629 42 A CB -0.609 18.412 19.000 0.034 0.000 0.830 42 A HN 0.561 nan 8.150 nan 0.000 0.446 43 R N -0.314 120.209 120.500 0.039 0.000 2.115 43 R HA 0.096 4.436 4.340 0.000 0.000 0.226 43 R C 1.906 178.228 176.300 0.037 0.000 1.100 43 R CA 1.407 57.528 56.100 0.033 0.000 0.980 43 R CB -0.742 29.573 30.300 0.026 0.000 0.875 43 R HN 0.440 nan 8.270 nan 0.000 0.445 44 L N 0.938 122.185 121.223 0.041 0.000 2.046 44 L HA -0.041 4.299 4.340 0.000 0.000 0.208 44 L C 2.487 179.385 176.870 0.048 0.000 1.077 44 L CA 1.512 56.376 54.840 0.040 0.000 0.747 44 L CB -0.548 41.535 42.059 0.041 0.000 0.896 44 L HN 0.520 nan 8.230 nan 0.000 0.432 45 G N -1.817 107.020 108.800 0.061 0.000 2.985 45 G HA2 -0.038 3.922 3.960 0.000 0.000 0.209 45 G HA3 -0.038 3.922 3.960 0.000 0.000 0.209 45 G C 1.378 176.322 174.900 0.074 0.000 1.165 45 G CA 0.873 46.018 45.100 0.074 0.000 0.776 45 G HN 0.448 nan 8.290 nan 0.000 0.541 46 T N -2.924 111.665 114.554 0.058 0.000 3.238 46 T HA 0.003 4.353 4.350 0.000 0.000 0.242 46 T C 2.385 177.106 174.700 0.036 0.000 0.980 46 T CA 1.525 63.655 62.100 0.050 0.000 1.235 46 T CB -0.217 68.677 68.868 0.045 0.000 1.069 46 T HN 0.106 nan 8.240 nan 0.000 0.407 47 T N 1.069 115.642 114.554 0.031 0.000 3.010 47 T HA 0.516 4.866 4.350 0.000 0.000 0.252 47 T C 1.304 176.018 174.700 0.023 0.000 1.047 47 T CA 0.338 62.452 62.100 0.024 0.000 1.140 47 T CB -0.881 67.999 68.868 0.020 0.000 0.885 47 T HN 0.695 nan 8.240 nan 0.000 0.464 48 A N 2.591 125.426 122.820 0.025 0.000 2.615 48 A HA 0.428 4.748 4.320 0.000 0.000 0.230 48 A C 0.877 178.474 177.584 0.021 0.000 1.062 48 A CA 0.123 52.173 52.037 0.023 0.000 0.758 48 A CB -0.295 18.720 19.000 0.025 0.000 0.995 48 A HN 0.860 nan 8.150 nan 0.000 0.511 49 S N 1.325 117.036 115.700 0.018 0.000 2.584 49 S HA 0.281 4.751 4.470 0.000 0.000 0.273 49 S C 1.074 175.685 174.600 0.017 0.000 1.311 49 S CA 0.116 58.326 58.200 0.016 0.000 1.034 49 S CB 0.946 64.153 63.200 0.012 0.000 0.939 49 S HN 0.690 nan 8.310 nan 0.000 0.513 50 T N 2.083 116.647 114.554 0.016 0.000 2.778 50 T HA -0.155 4.195 4.350 0.000 0.000 0.269 50 T C 1.504 176.212 174.700 0.015 0.000 1.050 50 T CA 2.088 64.198 62.100 0.017 0.000 1.137 50 T CB -0.433 68.444 68.868 0.014 0.000 0.860 50 T HN 0.791 nan 8.240 nan 0.000 0.468 51 E N 0.619 120.826 120.200 0.012 0.000 2.072 51 E HA -0.129 4.221 4.350 0.000 0.000 0.190 51 E C 2.320 178.927 176.600 0.013 0.000 0.982 51 E CA 0.958 57.364 56.400 0.011 0.000 0.803 51 E CB -0.119 29.586 29.700 0.008 0.000 0.755 51 E HN 0.617 nan 8.360 nan 0.000 0.453 52 E N 1.463 121.671 120.200 0.013 0.000 2.150 52 E HA -0.170 4.180 4.350 0.000 0.000 0.193 52 E C 2.175 178.785 176.600 0.016 0.000 0.985 52 E CA 1.059 57.467 56.400 0.014 0.000 0.814 52 E CB -0.150 29.558 29.700 0.014 0.000 0.752 52 E HN 0.423 nan 8.360 nan 0.000 0.466 53 I N -1.854 118.727 120.570 0.018 0.000 3.251 53 I HA 0.040 4.210 4.170 0.000 0.000 0.277 53 I C 1.431 177.560 176.117 0.019 0.000 1.268 53 I CA 0.646 61.958 61.300 0.019 0.000 1.449 53 I CB 0.058 38.072 38.000 0.023 0.000 1.083 53 I HN -0.139 nan 8.210 nan 0.000 0.464 54 T N 0.680 115.246 114.554 0.020 0.000 3.118 54 T HA -0.040 4.310 4.350 0.000 0.000 0.260 54 T C 0.583 175.304 174.700 0.035 0.000 1.139 54 T CA 0.451 62.567 62.100 0.027 0.000 1.085 54 T CB -0.622 68.260 68.868 0.023 0.000 0.934 54 T HN 0.422 nan 8.240 nan 0.000 0.518 55 D N 1.567 121.983 120.400 0.026 0.000 2.382 55 D HA 0.012 4.652 4.640 0.000 0.000 0.259 55 D C 1.351 177.664 176.300 0.021 0.000 1.224 55 D CA 0.343 54.359 54.000 0.027 0.000 0.894 55 D CB 1.061 41.871 40.800 0.016 0.000 1.127 55 D HN -0.060 nan 8.370 nan 0.000 0.487 56 T N 2.788 117.365 114.554 0.039 0.000 2.778 56 T HA -0.209 4.141 4.350 0.000 0.000 0.269 56 T C 1.693 176.353 174.700 -0.066 0.000 1.050 56 T CA 1.877 63.969 62.100 -0.013 0.000 1.137 56 T CB -0.159 68.700 68.868 -0.014 0.000 0.860 56 T HN 0.542 nan 8.240 nan 0.000 0.468 57 A N -0.283 122.513 122.820 -0.041 0.000 2.067 57 A HA 0.079 4.399 4.320 0.000 0.000 0.219 57 A C 2.359 179.921 177.584 -0.036 0.000 1.158 57 A CA 1.392 53.400 52.037 -0.047 0.000 0.661 57 A CB -0.323 18.662 19.000 -0.025 0.000 0.801 57 A HN 0.473 nan 8.150 nan 0.000 0.452 58 V N -1.490 118.411 119.914 -0.022 0.000 2.690 58 V HA 0.065 4.185 4.120 0.000 0.000 0.240 58 V C 2.839 178.924 176.094 -0.015 0.000 1.078 58 V CA 1.112 63.406 62.300 -0.011 0.000 1.102 58 V CB -0.508 31.317 31.823 0.004 0.000 0.800 58 V HN 0.499 nan 8.190 nan 0.000 0.479 59 A N -0.600 122.210 122.820 -0.016 0.000 1.972 59 A HA -0.268 4.053 4.320 0.000 0.000 0.219 59 A C 2.084 179.642 177.584 -0.042 0.000 1.169 59 A CA 1.888 53.915 52.037 -0.017 0.000 0.635 59 A CB -0.400 18.597 19.000 -0.005 0.000 0.810 59 A HN 0.622 nan 8.150 nan 0.000 0.446 60 Q N -0.698 119.058 119.800 -0.074 0.000 2.020 60 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 60 Q C -0.439 175.508 176.000 -0.089 0.000 0.982 60 Q CA 1.794 57.535 55.803 -0.105 0.000 0.838 60 Q CB -0.904 27.737 28.738 -0.161 0.000 0.899 60 Q HN 0.589 nan 8.270 nan 0.000 0.423 61 P HA -0.138 nan 4.420 nan 0.000 0.222 61 P C 1.406 178.681 177.300 -0.043 0.000 1.153 61 P CA 0.922 63.981 63.100 -0.067 0.000 0.798 61 P CB 0.076 31.750 31.700 -0.042 0.000 0.796 62 L N -0.064 121.149 121.223 -0.017 0.000 2.027 62 L HA -0.067 4.273 4.340 0.000 0.000 0.206 62 L C 2.582 179.452 176.870 -0.000 0.000 1.074 62 L CA 1.579 56.428 54.840 0.014 0.000 0.745 62 L CB -1.239 40.833 42.059 0.022 0.000 0.898 62 L HN -0.203 nan 8.230 nan 0.000 0.433 63 I N -1.787 118.768 120.570 -0.025 0.000 2.226 63 I HA -0.276 3.894 4.170 0.000 0.000 0.245 63 I C 2.303 178.381 176.117 -0.066 0.000 1.100 63 I CA 1.077 62.356 61.300 -0.035 0.000 1.374 63 I CB -0.335 37.639 38.000 -0.043 0.000 1.057 63 I HN 0.048 nan 8.210 nan 0.000 0.413 64 V N 0.986 120.840 119.914 -0.099 0.000 2.407 64 V HA -0.282 3.838 4.120 0.000 0.000 0.248 64 V C 2.693 178.675 176.094 -0.187 0.000 1.055 64 V CA 1.919 64.124 62.300 -0.158 0.000 1.049 64 V CB -0.947 30.760 31.823 -0.193 0.000 0.662 64 V HN 0.490 nan 8.190 nan 0.000 0.455 65 A N 0.063 122.808 122.820 -0.124 0.000 1.877 65 A HA -0.131 4.189 4.320 0.000 0.000 0.216 65 A C 2.444 180.084 177.584 0.093 0.000 1.186 65 A CA 2.121 54.151 52.037 -0.012 0.000 0.620 65 A CB -0.815 18.289 19.000 0.173 0.000 0.822 65 A HN 0.563 nan 8.150 nan 0.000 0.443 66 A N -1.099 121.730 122.820 0.014 0.000 1.902 66 A HA -0.099 4.221 4.320 0.000 0.000 0.217 66 A C 2.318 179.794 177.584 -0.181 0.000 1.181 66 A CA 2.357 54.347 52.037 -0.078 0.000 0.623 66 A CB -1.330 17.643 19.000 -0.045 0.000 0.818 66 A HN 0.429 nan 8.150 nan 0.000 0.443 67 T N 0.556 115.046 114.554 -0.106 0.000 2.708 67 T HA -0.096 4.255 4.350 0.000 0.000 0.266 67 T C 1.765 176.434 174.700 -0.052 0.000 1.037 67 T CA 1.576 63.630 62.100 -0.078 0.000 1.146 67 T CB -0.380 68.417 68.868 -0.118 0.000 0.865 67 T HN 0.384 nan 8.240 nan 0.000 0.435 68 L N 0.311 121.495 121.223 -0.065 0.000 2.217 68 L HA 0.056 4.396 4.340 0.000 0.000 0.211 68 L C 2.426 179.460 176.870 0.273 0.000 1.107 68 L CA 0.672 55.545 54.840 0.055 0.000 0.783 68 L CB -0.613 41.337 42.059 -0.181 0.000 0.919 68 L HN 0.251 nan 8.230 nan 0.000 0.442 69 L N 0.031 121.401 121.223 0.245 0.000 2.017 69 L HA -0.216 4.124 4.340 0.000 0.000 0.208 69 L C 2.927 179.790 176.870 -0.011 0.000 1.073 69 L CA 1.335 56.273 54.840 0.164 0.000 0.745 69 L CB -0.653 41.441 42.059 0.058 0.000 0.894 69 L HN 0.259 nan 8.230 nan 0.000 0.432 70 A N -0.579 122.070 122.820 -0.286 0.000 1.902 70 A HA -0.302 4.018 4.320 0.000 0.000 0.217 70 A C 2.115 179.783 177.584 0.139 0.000 1.181 70 A CA 1.989 53.832 52.037 -0.322 0.000 0.623 70 A CB -0.853 17.829 19.000 -0.529 0.000 0.818 70 A HN 0.566 nan 8.150 nan 0.000 0.443 71 H N -0.620 118.575 119.070 0.208 0.000 2.387 71 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 71 H C 2.123 177.550 175.328 0.165 0.000 1.090 71 H CA 1.969 58.174 56.048 0.261 0.000 1.332 71 H CB -0.046 29.740 29.762 0.041 0.000 1.386 71 H HN 0.362 nan 8.280 nan 0.000 0.516 72 Q N 0.314 120.128 119.800 0.024 0.000 2.061 72 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 72 Q C 2.357 178.340 176.000 -0.028 0.000 0.984 72 Q CA 1.804 57.598 55.803 -0.015 0.000 0.846 72 Q CB -0.389 28.432 28.738 0.138 0.000 0.902 72 Q HN 0.557 nan 8.270 nan 0.000 0.421 73 E N 0.660 120.891 120.200 0.052 0.000 2.106 73 E HA -0.136 4.214 4.350 0.000 0.000 0.192 73 E C 1.843 178.475 176.600 0.053 0.000 0.984 73 E CA 0.500 56.949 56.400 0.082 0.000 0.806 73 E CB -0.336 29.476 29.700 0.187 0.000 0.750 73 E HN 0.163 nan 8.360 nan 0.000 0.458 74 L N 0.102 121.353 121.223 0.047 0.000 2.083 74 L HA -0.013 4.327 4.340 0.000 0.000 0.209 74 L C 2.154 179.013 176.870 -0.019 0.000 1.083 74 L CA 2.040 56.907 54.840 0.044 0.000 0.752 74 L CB -0.929 41.199 42.059 0.115 0.000 0.899 74 L HN 0.219 nan 8.230 nan 0.000 0.433 75 A N -0.916 121.823 122.820 -0.134 0.000 1.930 75 A HA -0.202 4.118 4.320 0.000 0.000 0.217 75 A C 2.503 180.059 177.584 -0.046 0.000 1.175 75 A CA 1.494 53.449 52.037 -0.136 0.000 0.627 75 A CB -0.535 18.305 19.000 -0.267 0.000 0.815 75 A HN 0.442 nan 8.150 nan 0.000 0.443 76 R N -0.190 120.293 120.500 -0.027 0.000 2.073 76 R HA -0.087 4.253 4.340 0.000 0.000 0.234 76 R C 2.017 178.324 176.300 0.011 0.000 1.134 76 R CA 1.621 57.721 56.100 0.000 0.000 0.952 76 R CB -0.197 30.111 30.300 0.014 0.000 0.850 76 R HN 0.480 nan 8.270 nan 0.000 0.433 77 R N -0.644 119.868 120.500 0.019 0.000 2.323 77 R HA 0.062 4.402 4.340 0.000 0.000 0.198 77 R C 0.818 177.132 176.300 0.024 0.000 0.988 77 R CA 0.513 56.627 56.100 0.024 0.000 1.041 77 R CB -0.201 30.119 30.300 0.033 0.000 0.926 77 R HN 0.354 nan 8.270 nan 0.000 0.476 78 C N -0.210 119.102 119.300 0.020 0.000 4.233 78 C HA -0.142 4.318 4.460 0.000 0.000 0.292 78 C C 2.100 177.111 174.990 0.035 0.000 1.469 78 C CA 0.266 59.299 59.018 0.025 0.000 2.013 78 C CB -2.909 24.845 27.740 0.023 0.000 1.282 78 C HN 0.366 nan 8.230 nan 0.000 0.796 79 V N -0.337 119.601 119.914 0.039 0.000 2.380 79 V HA -0.249 3.871 4.120 0.000 0.000 0.251 79 V C 1.973 178.100 176.094 0.056 0.000 1.063 79 V CA 2.668 64.996 62.300 0.045 0.000 1.055 79 V CB -0.267 31.584 31.823 0.046 0.000 0.657 79 V HN 0.790 nan 8.190 nan 0.000 0.455 80 L N -0.287 120.974 121.223 0.064 0.000 2.667 80 L HA 0.413 4.753 4.340 0.000 0.000 0.232 80 L C 1.115 178.023 176.870 0.062 0.000 1.138 80 L CA -0.191 54.693 54.840 0.073 0.000 0.921 80 L CB -0.173 41.944 42.059 0.097 0.000 1.180 80 L HN 0.227 nan 8.230 nan 0.000 0.487 81 A N 0.607 123.458 122.820 0.052 0.000 2.515 81 A HA 0.419 4.739 4.320 0.000 0.000 0.263 81 A C 1.337 178.947 177.584 0.043 0.000 1.096 81 A CA 0.929 52.992 52.037 0.044 0.000 0.769 81 A CB -0.317 18.705 19.000 0.036 0.000 1.040 81 A HN 0.593 nan 8.150 nan 0.000 0.505 82 G N 2.168 110.990 108.800 0.038 0.000 2.201 82 G HA2 -0.174 3.786 3.960 0.000 0.000 0.212 82 G HA3 -0.174 3.786 3.960 0.000 0.000 0.212 82 G C 0.118 175.039 174.900 0.036 0.000 0.994 82 G CA 0.249 45.372 45.100 0.038 0.000 0.644 82 G HN 0.789 nan 8.290 nan 0.000 0.508 83 K N 1.362 121.777 120.400 0.026 0.000 2.206 83 K HA 0.445 4.766 4.320 0.000 0.000 0.264 83 K C -0.898 175.660 176.600 -0.069 0.000 0.967 83 K CA -0.849 55.423 56.287 -0.025 0.000 0.844 83 K CB 1.539 34.047 32.500 0.013 0.000 1.099 83 K HN 0.124 nan 8.250 nan 0.000 0.441 84 D N 2.440 122.752 120.400 -0.147 0.000 2.389 84 D HA 0.133 4.773 4.640 0.000 0.000 0.247 84 D C -0.146 176.098 176.300 -0.094 0.000 1.128 84 D CA 0.176 54.115 54.000 -0.101 0.000 0.884 84 D CB 1.437 42.180 40.800 -0.096 0.000 1.194 84 D HN 0.256 nan 8.370 nan 0.000 0.441 85 V N 0.022 119.914 119.914 -0.035 0.000 3.102 85 V HA 0.636 4.756 4.120 0.000 0.000 0.312 85 V C -0.784 175.298 176.094 -0.019 0.000 1.135 85 V CA -0.929 61.364 62.300 -0.013 0.000 1.022 85 V CB 2.757 34.596 31.823 0.027 0.000 1.056 85 V HN 0.353 nan 8.190 nan 0.000 0.436 86 I N 2.401 122.955 120.570 -0.026 0.000 2.499 86 I HA 0.684 4.854 4.170 0.000 0.000 0.288 86 I C -0.787 175.306 176.117 -0.040 0.000 1.048 86 I CA -0.647 60.609 61.300 -0.073 0.000 1.062 86 I CB 1.841 39.743 38.000 -0.164 0.000 1.238 86 I HN 0.666 nan 8.210 nan 0.000 0.426 87 V N 6.589 126.475 119.914 -0.046 0.000 2.547 87 V HA 0.947 5.067 4.120 0.000 0.000 0.299 87 V C 0.071 176.170 176.094 0.008 0.000 1.040 87 V CA -0.561 61.728 62.300 -0.018 0.000 0.913 87 V CB 1.383 33.173 31.823 -0.055 0.000 0.992 87 V HN 0.909 nan 8.190 nan 0.000 0.449 88 A N 2.478 125.346 122.820 0.080 0.000 2.566 88 A HA 0.906 5.226 4.320 0.000 0.000 0.297 88 A C -0.372 177.374 177.584 0.270 0.000 1.059 88 A CA 0.006 52.150 52.037 0.178 0.000 0.691 88 A CB 1.863 20.963 19.000 0.167 0.000 1.282 88 A HN 1.309 nan 8.150 nan 0.000 0.401 89 G N -0.371 108.593 108.800 0.274 0.000 2.574 89 G HA2 0.579 4.539 3.960 0.000 0.000 0.299 89 G HA3 0.579 4.539 3.960 0.000 0.000 0.299 89 G C -1.380 173.604 174.900 0.141 0.000 1.298 89 G CA -0.548 44.643 45.100 0.152 0.000 0.952 89 G HN 1.074 nan 8.290 nan 0.000 0.477 90 H N 0.824 119.787 119.070 -0.180 0.000 2.504 90 H HA 0.535 5.092 4.556 0.001 0.000 0.322 90 H C 0.995 176.238 175.328 -0.142 0.000 1.055 90 H CA 0.684 56.575 56.048 -0.261 0.000 1.231 90 H CB 0.797 30.172 29.762 -0.646 0.000 1.417 90 H HN 0.708 nan 8.280 nan 0.000 0.472 91 S N 2.088 117.649 115.700 -0.232 0.000 4.139 91 S HA -0.349 4.121 4.470 0.000 0.000 0.603 91 S C 1.572 176.182 174.600 0.016 0.000 1.897 91 S CA 1.143 59.334 58.200 -0.015 0.000 4.241 91 S CB -1.580 61.749 63.200 0.216 0.000 0.221 91 S HN 0.632 nan 8.310 nan 0.000 0.488 92 V N 3.228 123.142 119.914 0.001 0.000 2.720 92 V HA -0.004 4.117 4.120 0.000 0.000 0.256 92 V C 2.281 178.321 176.094 -0.089 0.000 1.082 92 V CA 2.914 65.160 62.300 -0.091 0.000 1.101 92 V CB -1.243 30.502 31.823 -0.129 0.000 0.693 92 V HN 0.919 nan 8.190 nan 0.000 0.479 93 G N -0.808 107.959 108.800 -0.054 0.000 2.479 93 G HA2 -0.232 3.729 3.960 0.000 0.000 0.220 93 G HA3 -0.232 3.729 3.960 0.000 0.000 0.220 93 G C 1.345 176.202 174.900 -0.071 0.000 1.115 93 G CA 0.815 45.875 45.100 -0.066 0.000 0.757 93 G HN 0.625 nan 8.290 nan 0.000 0.560 94 E N 0.008 120.165 120.200 -0.072 0.000 2.160 94 E HA -0.105 4.245 4.350 0.000 0.000 0.195 94 E C 2.427 178.894 176.600 -0.221 0.000 0.991 94 E CA 0.569 56.914 56.400 -0.092 0.000 0.810 94 E CB -0.139 29.478 29.700 -0.140 0.000 0.742 94 E HN 0.526 nan 8.360 nan 0.000 0.466 95 I N 1.063 121.485 120.570 -0.246 0.000 2.226 95 I HA -0.266 3.905 4.170 0.000 0.000 0.245 95 I C 2.572 178.598 176.117 -0.152 0.000 1.100 95 I CA 0.969 62.121 61.300 -0.246 0.000 1.374 95 I CB -0.297 37.600 38.000 -0.171 0.000 1.057 95 I HN 0.060 nan 8.210 nan 0.000 0.413 96 A N 0.676 123.400 122.820 -0.161 0.000 1.898 96 A HA -0.112 4.208 4.320 0.000 0.000 0.216 96 A C 2.552 180.018 177.584 -0.198 0.000 1.181 96 A CA 1.641 53.556 52.037 -0.203 0.000 0.620 96 A CB -0.780 18.089 19.000 -0.219 0.000 0.819 96 A HN 0.416 nan 8.150 nan 0.000 0.442 97 A N -1.288 121.466 122.820 -0.110 0.000 1.940 97 A HA -0.115 4.205 4.320 0.000 0.000 0.219 97 A C 2.079 179.684 177.584 0.035 0.000 1.176 97 A CA 1.679 53.682 52.037 -0.057 0.000 0.631 97 A CB -0.797 18.241 19.000 0.063 0.000 0.814 97 A HN 0.544 nan 8.150 nan 0.000 0.446 98 Y N -0.171 120.043 120.300 -0.144 0.000 2.181 98 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 98 Y C 2.942 178.752 175.900 -0.151 0.000 1.146 98 Y CA 0.472 58.499 58.100 -0.121 0.000 1.164 98 Y CB -0.941 37.465 38.460 -0.090 0.000 0.982 98 Y HN 0.336 nan 8.280 nan 0.000 0.515 99 A N -0.140 122.666 122.820 -0.024 0.000 1.930 99 A HA -0.130 4.190 4.320 0.000 0.000 0.217 99 A C 2.320 179.760 177.584 -0.240 0.000 1.175 99 A CA 1.522 53.489 52.037 -0.117 0.000 0.627 99 A CB -1.029 17.874 19.000 -0.161 0.000 0.815 99 A HN 0.437 nan 8.150 nan 0.000 0.443 100 I N -0.191 120.137 120.570 -0.402 0.000 2.226 100 I HA -0.254 3.917 4.170 0.000 0.000 0.245 100 I C 2.555 178.495 176.117 -0.294 0.000 1.100 100 I CA 1.165 62.071 61.300 -0.656 0.000 1.374 100 I CB -0.163 37.438 38.000 -0.665 0.000 1.057 100 I HN 0.333 nan 8.210 nan 0.000 0.413 101 A N 0.330 123.037 122.820 -0.189 0.000 2.259 101 A HA 0.296 4.616 4.320 0.000 0.000 0.208 101 A C 1.774 179.298 177.584 -0.101 0.000 1.201 101 A CA 0.695 52.655 52.037 -0.128 0.000 0.824 101 A CB -0.870 18.040 19.000 -0.150 0.000 0.838 101 A HN 0.605 nan 8.150 nan 0.000 0.485 102 G N -1.820 106.931 108.800 -0.082 0.000 2.155 102 G HA2 -0.285 3.676 3.960 0.000 0.000 0.257 102 G HA3 -0.285 3.676 3.960 0.000 0.000 0.257 102 G C 0.880 175.748 174.900 -0.053 0.000 0.983 102 G CA 0.545 45.619 45.100 -0.043 0.000 0.676 102 G HN 0.637 nan 8.290 nan 0.000 0.528 103 V N 0.438 120.304 119.914 -0.079 0.000 2.488 103 V HA 0.227 4.347 4.120 0.000 0.000 0.246 103 V C 1.504 177.589 176.094 -0.016 0.000 1.046 103 V CA 2.053 64.307 62.300 -0.076 0.000 1.053 103 V CB -0.342 31.379 31.823 -0.170 0.000 0.679 103 V HN 0.788 nan 8.190 nan 0.000 0.458 104 I N -2.877 117.696 120.570 0.004 0.000 2.865 104 I HA 0.849 5.019 4.170 0.000 0.000 0.302 104 I C -0.286 175.825 176.117 -0.011 0.000 1.140 104 I CA -1.241 60.061 61.300 0.003 0.000 1.021 104 I CB 1.944 39.953 38.000 0.014 0.000 1.233 104 I HN -0.083 nan 8.210 nan 0.000 0.427 105 A N 2.814 125.630 122.820 -0.007 0.000 2.386 105 A HA 0.636 4.956 4.320 0.000 0.000 0.248 105 A C 1.326 178.889 177.584 -0.035 0.000 1.082 105 A CA 0.285 52.328 52.037 0.010 0.000 0.789 105 A CB 0.681 19.701 19.000 0.033 0.000 1.025 105 A HN 1.185 nan 8.150 nan 0.000 0.490 106 A N 1.155 123.969 122.820 -0.009 0.000 1.908 106 A HA -0.182 4.138 4.320 0.000 0.000 0.218 106 A C 1.710 179.050 177.584 -0.406 0.000 1.181 106 A CA 2.107 54.039 52.037 -0.174 0.000 0.627 106 A CB -0.686 18.352 19.000 0.064 0.000 0.818 106 A HN 0.944 nan 8.150 nan 0.000 0.445 107 D N 0.027 120.385 120.400 -0.069 0.000 2.117 107 D HA -0.183 4.457 4.640 0.000 0.000 0.197 107 D C 0.927 177.160 176.300 -0.113 0.000 0.987 107 D CA 1.524 55.501 54.000 -0.040 0.000 0.829 107 D CB -0.766 40.195 40.800 0.268 0.000 0.961 107 D HN 0.373 nan 8.370 nan 0.000 0.460 108 D N 0.898 121.254 120.400 -0.073 0.000 2.183 108 D HA -0.003 4.637 4.640 0.000 0.000 0.203 108 D C 2.169 178.398 176.300 -0.118 0.000 0.969 108 D CA 1.472 55.431 54.000 -0.069 0.000 0.842 108 D CB -0.268 40.508 40.800 -0.041 0.000 0.957 108 D HN 0.354 nan 8.370 nan 0.000 0.484 109 A N 0.733 123.448 122.820 -0.175 0.000 1.877 109 A HA -0.141 4.179 4.320 0.000 0.000 0.216 109 A C 2.536 179.982 177.584 -0.229 0.000 1.186 109 A CA 1.241 53.160 52.037 -0.196 0.000 0.620 109 A CB -0.776 18.081 19.000 -0.238 0.000 0.822 109 A HN 0.136 nan 8.150 nan 0.000 0.443 110 V N -0.144 119.559 119.914 -0.353 0.000 2.343 110 V HA -0.237 3.883 4.120 0.000 0.000 0.247 110 V C 3.045 179.052 176.094 -0.145 0.000 1.051 110 V CA 1.952 64.069 62.300 -0.304 0.000 1.036 110 V CB -1.230 30.325 31.823 -0.448 0.000 0.654 110 V HN 0.617 nan 8.190 nan 0.000 0.451 111 A N -0.299 122.457 122.820 -0.108 0.000 1.933 111 A HA -0.174 4.146 4.320 0.000 0.000 0.218 111 A C 2.145 179.713 177.584 -0.027 0.000 1.175 111 A CA 1.949 53.961 52.037 -0.041 0.000 0.628 111 A CB -0.513 18.475 19.000 -0.021 0.000 0.814 111 A HN 0.457 nan 8.150 nan 0.000 0.444 112 L N -0.407 120.794 121.223 -0.037 0.000 2.093 112 L HA 0.020 4.360 4.340 0.000 0.000 0.208 112 L C 2.604 179.521 176.870 0.078 0.000 1.085 112 L CA 1.986 56.836 54.840 0.016 0.000 0.755 112 L CB -0.682 41.361 42.059 -0.026 0.000 0.904 112 L HN 0.320 nan 8.230 nan 0.000 0.435 113 A N -0.473 122.339 122.820 -0.014 0.000 1.898 113 A HA -0.054 4.266 4.320 0.000 0.000 0.216 113 A C 2.447 179.995 177.584 -0.060 0.000 1.181 113 A CA 1.569 53.574 52.037 -0.052 0.000 0.620 113 A CB -1.096 17.840 19.000 -0.108 0.000 0.819 113 A HN 0.538 nan 8.150 nan 0.000 0.442 114 A N -1.032 121.763 122.820 -0.042 0.000 1.933 114 A HA -0.080 4.240 4.320 0.000 0.000 0.218 114 A C 2.280 179.851 177.584 -0.022 0.000 1.175 114 A CA 2.265 54.282 52.037 -0.034 0.000 0.628 114 A CB -1.144 17.847 19.000 -0.015 0.000 0.814 114 A HN 0.422 nan 8.150 nan 0.000 0.444 115 T N -0.962 113.601 114.554 0.015 0.000 2.777 115 T HA -0.109 4.241 4.350 0.000 0.000 0.266 115 T C 2.062 176.776 174.700 0.022 0.000 1.040 115 T CA 1.382 63.511 62.100 0.048 0.000 1.141 115 T CB -0.201 68.732 68.868 0.109 0.000 0.868 115 T HN 0.560 nan 8.240 nan 0.000 0.444 116 R N 0.482 120.971 120.500 -0.018 0.000 2.105 116 R HA -0.086 4.254 4.340 0.000 0.000 0.239 116 R C 2.604 178.717 176.300 -0.312 0.000 1.135 116 R CA 1.624 57.512 56.100 -0.353 0.000 0.967 116 R CB -0.596 29.362 30.300 -0.569 0.000 0.861 116 R HN 0.440 nan 8.270 nan 0.000 0.442 117 G N -0.318 108.357 108.800 -0.209 0.000 2.394 117 G HA2 -0.217 3.743 3.960 0.000 0.000 0.214 117 G HA3 -0.217 3.743 3.960 0.000 0.000 0.214 117 G C 1.493 176.317 174.900 -0.127 0.000 1.176 117 G CA 0.622 45.608 45.100 -0.190 0.000 0.786 117 G HN 0.457 nan 8.290 nan 0.000 0.533 118 A N 0.678 123.451 122.820 -0.078 0.000 1.902 118 A HA -0.019 4.301 4.320 0.000 0.000 0.217 118 A C 2.253 179.811 177.584 -0.043 0.000 1.181 118 A CA 1.969 53.980 52.037 -0.043 0.000 0.623 118 A CB -0.296 18.692 19.000 -0.020 0.000 0.818 118 A HN 0.275 nan 8.150 nan 0.000 0.443 119 E N -0.347 119.820 120.200 -0.056 0.000 2.072 119 E HA -0.134 4.216 4.350 0.000 0.000 0.191 119 E C 2.076 178.635 176.600 -0.069 0.000 0.985 119 E CA 1.252 57.624 56.400 -0.046 0.000 0.801 119 E CB -0.430 29.253 29.700 -0.029 0.000 0.750 119 E HN 0.726 nan 8.360 nan 0.000 0.452 120 M N 0.173 119.691 119.600 -0.136 0.000 2.175 120 M HA -0.072 4.408 4.480 0.000 0.000 0.264 120 M C 2.355 178.639 176.300 -0.027 0.000 1.063 120 M CA 1.274 56.497 55.300 -0.129 0.000 1.119 120 M CB -0.252 32.163 32.600 -0.307 0.000 1.377 120 M HN 0.044 nan 8.290 nan 0.000 0.415 121 A N 0.574 123.374 122.820 -0.034 0.000 1.883 121 A HA -0.225 4.095 4.320 0.000 0.000 0.217 121 A C 2.134 179.731 177.584 0.022 0.000 1.186 121 A CA 1.989 54.035 52.037 0.015 0.000 0.624 121 A CB -0.645 18.353 19.000 -0.002 0.000 0.822 121 A HN 0.406 nan 8.150 nan 0.000 0.444 122 K N -0.648 119.756 120.400 0.006 0.000 2.032 122 K HA -0.131 4.189 4.320 0.000 0.000 0.209 122 K C 2.225 178.839 176.600 0.024 0.000 1.048 122 K CA 1.250 57.544 56.287 0.012 0.000 0.927 122 K CB -0.313 32.190 32.500 0.006 0.000 0.712 122 K HN 0.436 nan 8.250 nan 0.000 0.441 123 A N 0.448 123.285 122.820 0.028 0.000 1.972 123 A HA -0.177 4.143 4.320 0.000 0.000 0.219 123 A C 2.272 179.898 177.584 0.070 0.000 1.169 123 A CA 1.577 53.644 52.037 0.050 0.000 0.635 123 A CB -0.851 18.178 19.000 0.048 0.000 0.810 123 A HN 0.523 nan 8.150 nan 0.000 0.446 124 C N -0.913 118.431 119.300 0.073 0.000 2.422 124 C HA 0.133 4.593 4.460 0.000 0.000 0.286 124 C C 2.992 177.996 174.990 0.024 0.000 1.412 124 C CA 0.614 59.668 59.018 0.059 0.000 1.786 124 C CB -1.412 26.377 27.740 0.080 0.000 1.835 124 C HN 0.690 nan 8.230 nan 0.000 0.533 125 A N 0.727 123.564 122.820 0.027 0.000 2.132 125 A HA -0.036 4.284 4.320 0.000 0.000 0.213 125 A C 2.194 179.790 177.584 0.020 0.000 1.154 125 A CA 1.587 53.633 52.037 0.016 0.000 0.753 125 A CB -0.670 18.339 19.000 0.016 0.000 0.826 125 A HN 0.625 nan 8.150 nan 0.000 0.469 126 T N -3.061 111.515 114.554 0.037 0.000 3.085 126 T HA 0.204 4.554 4.350 0.000 0.000 0.263 126 T C 0.345 175.079 174.700 0.056 0.000 1.127 126 T CA 0.945 63.073 62.100 0.048 0.000 1.103 126 T CB 0.001 68.908 68.868 0.064 0.000 0.921 126 T HN 0.345 nan 8.240 nan 0.000 0.510 127 E N 1.107 121.329 120.200 0.036 0.000 2.363 127 E HA 0.394 4.744 4.350 0.000 0.000 0.281 127 E C -3.109 173.437 176.600 -0.089 0.000 0.953 127 E CA -1.930 54.467 56.400 -0.005 0.000 0.778 127 E CB 2.095 31.827 29.700 0.053 0.000 1.220 127 E HN -0.069 nan 8.360 nan 0.000 0.431 128 P HA 0.150 nan 4.420 nan 0.000 0.274 128 P C -0.843 176.322 177.300 -0.224 0.000 1.470 128 P CA -0.209 62.812 63.100 -0.133 0.000 1.001 128 P CB 0.328 31.971 31.700 -0.096 0.000 1.332 129 T N 0.489 114.892 114.554 -0.251 0.000 2.910 129 T HA 0.889 5.239 4.350 0.000 0.000 0.287 129 T C 0.045 174.594 174.700 -0.252 0.000 1.050 129 T CA -0.849 61.049 62.100 -0.336 0.000 1.011 129 T CB 2.234 70.823 68.868 -0.466 0.000 1.195 129 T HN 0.365 nan 8.240 nan 0.000 0.540 130 G N -0.273 108.375 108.800 -0.253 0.000 2.634 130 G HA2 0.610 4.570 3.960 0.000 0.000 0.309 130 G HA3 0.610 4.570 3.960 0.000 0.000 0.309 130 G C -1.892 172.877 174.900 -0.219 0.000 1.299 130 G CA -1.117 43.838 45.100 -0.243 0.000 0.798 130 G HN 0.854 nan 8.290 nan 0.000 0.490 131 M N 0.142 119.623 119.600 -0.198 0.000 2.484 131 M HA 0.620 5.100 4.480 0.000 0.000 0.289 131 M C -1.140 175.106 176.300 -0.090 0.000 1.206 131 M CA -0.663 54.556 55.300 -0.134 0.000 0.892 131 M CB 2.771 35.279 32.600 -0.153 0.000 1.712 131 M HN 0.403 nan 8.290 nan 0.000 0.462 132 S N 1.210 116.879 115.700 -0.052 0.000 2.619 132 S HA 0.721 5.191 4.470 0.000 0.000 0.280 132 S C -0.738 173.852 174.600 -0.016 0.000 1.150 132 S CA -0.854 57.324 58.200 -0.037 0.000 0.978 132 S CB 1.971 65.150 63.200 -0.034 0.000 1.041 132 S HN 0.770 nan 8.310 nan 0.000 0.485 133 A N 2.390 125.202 122.820 -0.013 0.000 2.425 133 A HA 0.657 4.977 4.320 0.000 0.000 0.249 133 A C -0.410 177.175 177.584 0.001 0.000 1.084 133 A CA -0.311 51.725 52.037 -0.001 0.000 0.781 133 A CB 0.219 19.216 19.000 -0.005 0.000 1.019 133 A HN 0.693 nan 8.150 nan 0.000 0.490 134 V N 4.067 123.987 119.914 0.010 0.000 2.419 134 V HA 0.321 4.441 4.120 0.000 0.000 0.287 134 V C -0.415 175.687 176.094 0.014 0.000 1.017 134 V CA -0.136 62.169 62.300 0.010 0.000 0.844 134 V CB 0.930 32.760 31.823 0.012 0.000 1.011 134 V HN 0.741 nan 8.190 nan 0.000 0.429 135 L N 4.458 125.687 121.223 0.011 0.000 2.317 135 L HA 0.899 5.239 4.340 0.000 0.000 0.281 135 L C 0.982 177.859 176.870 0.013 0.000 1.024 135 L CA 0.025 54.873 54.840 0.014 0.000 0.810 135 L CB 1.576 43.642 42.059 0.011 0.000 1.240 135 L HN 0.886 nan 8.230 nan 0.000 0.427 136 G N 2.049 110.859 108.800 0.016 0.000 2.642 136 G HA2 0.220 4.180 3.960 0.000 0.000 0.231 136 G HA3 0.220 4.180 3.960 0.000 0.000 0.231 136 G C 0.111 175.019 174.900 0.013 0.000 1.338 136 G CA -0.181 44.928 45.100 0.014 0.000 0.883 136 G HN 1.501 nan 8.290 nan 0.000 0.570 137 G N -1.239 107.567 108.800 0.011 0.000 2.781 137 G HA2 0.310 4.270 3.960 0.000 0.000 0.683 137 G HA3 0.310 4.270 3.960 0.000 0.000 0.683 137 G C -0.271 174.635 174.900 0.012 0.000 1.390 137 G CA 0.872 45.978 45.100 0.010 0.000 0.850 137 G HN 1.824 nan 8.290 nan 0.000 0.557 138 D N 0.182 120.588 120.400 0.010 0.000 2.339 138 D HA 0.142 4.782 4.640 0.000 0.000 0.256 138 D C 1.379 177.687 176.300 0.012 0.000 1.214 138 D CA 0.338 54.344 54.000 0.011 0.000 0.877 138 D CB 0.902 41.707 40.800 0.009 0.000 1.111 138 D HN 0.602 nan 8.370 nan 0.000 0.478 139 E N 2.361 122.569 120.200 0.014 0.000 2.048 139 E HA -0.255 4.095 4.350 0.000 0.000 0.202 139 E C 1.241 177.850 176.600 0.015 0.000 1.021 139 E CA 1.930 58.340 56.400 0.016 0.000 0.825 139 E CB 0.243 29.953 29.700 0.017 0.000 0.756 139 E HN 0.523 nan 8.360 nan 0.000 0.454 140 T N 1.123 115.685 114.554 0.013 0.000 2.684 140 T HA -0.165 4.185 4.350 0.000 0.000 0.267 140 T C 1.595 176.302 174.700 0.012 0.000 1.036 140 T CA 1.486 63.593 62.100 0.012 0.000 1.148 140 T CB -0.246 68.628 68.868 0.010 0.000 0.863 140 T HN 0.208 nan 8.240 nan 0.000 0.436 141 E N 0.667 120.873 120.200 0.011 0.000 2.077 141 E HA -0.070 4.280 4.350 0.000 0.000 0.193 141 E C 2.489 179.096 176.600 0.011 0.000 0.989 141 E CA 0.652 57.058 56.400 0.010 0.000 0.800 141 E CB -0.775 28.930 29.700 0.009 0.000 0.746 141 E HN 0.319 nan 8.360 nan 0.000 0.452 142 V N 1.615 121.537 119.914 0.012 0.000 2.261 142 V HA -0.241 3.879 4.120 0.000 0.000 0.246 142 V C 2.595 178.699 176.094 0.016 0.000 1.047 142 V CA 1.456 63.764 62.300 0.014 0.000 1.015 142 V CB -0.574 31.258 31.823 0.015 0.000 0.642 142 V HN 0.184 nan 8.190 nan 0.000 0.446 143 L N -0.002 121.232 121.223 0.018 0.000 2.012 143 L HA -0.214 4.126 4.340 0.000 0.000 0.210 143 L C 2.767 179.648 176.870 0.018 0.000 1.073 143 L CA 2.033 56.885 54.840 0.020 0.000 0.748 143 L CB -0.770 41.300 42.059 0.020 0.000 0.891 143 L HN 0.442 nan 8.230 nan 0.000 0.431 144 S N -0.120 115.589 115.700 0.015 0.000 2.370 144 S HA -0.276 4.194 4.470 0.000 0.000 0.226 144 S C 2.184 176.793 174.600 0.014 0.000 1.033 144 S CA 1.730 59.938 58.200 0.014 0.000 1.011 144 S CB -0.174 63.033 63.200 0.011 0.000 0.852 144 S HN 0.271 nan 8.310 nan 0.000 0.457 145 R N 1.143 121.651 120.500 0.013 0.000 2.096 145 R HA 0.108 4.448 4.340 0.000 0.000 0.235 145 R C 2.239 178.548 176.300 0.015 0.000 1.127 145 R CA 1.609 57.716 56.100 0.012 0.000 0.968 145 R CB -1.020 29.286 30.300 0.010 0.000 0.861 145 R HN 0.543 nan 8.270 nan 0.000 0.440 146 L N 0.427 121.660 121.223 0.018 0.000 2.012 146 L HA -0.168 4.172 4.340 0.000 0.000 0.210 146 L C 2.588 179.474 176.870 0.026 0.000 1.073 146 L CA 1.983 56.837 54.840 0.022 0.000 0.748 146 L CB -0.793 41.281 42.059 0.026 0.000 0.891 146 L HN 0.410 nan 8.230 nan 0.000 0.431 147 E N 0.556 120.770 120.200 0.024 0.000 2.110 147 E HA -0.255 4.095 4.350 0.000 0.000 0.193 147 E C 2.056 178.670 176.600 0.023 0.000 0.988 147 E CA 1.335 57.750 56.400 0.025 0.000 0.804 147 E CB 0.002 29.714 29.700 0.021 0.000 0.745 147 E HN 0.580 nan 8.360 nan 0.000 0.458 148 Q N -0.145 119.666 119.800 0.019 0.000 2.181 148 Q HA -0.097 4.243 4.340 0.000 0.000 0.205 148 Q C 2.010 178.021 176.000 0.018 0.000 0.980 148 Q CA 1.134 56.947 55.803 0.016 0.000 0.862 148 Q CB -0.007 28.739 28.738 0.013 0.000 0.905 148 Q HN 0.334 nan 8.270 nan 0.000 0.429 149 L N 0.252 121.487 121.223 0.020 0.000 2.628 149 L HA 0.080 4.420 4.340 0.000 0.000 0.229 149 L C -0.447 176.443 176.870 0.033 0.000 1.137 149 L CA -0.247 54.605 54.840 0.021 0.000 0.909 149 L CB 0.302 42.369 42.059 0.014 0.000 1.137 149 L HN 0.108 nan 8.230 nan 0.000 0.470 150 D N 0.575 121.000 120.400 0.041 0.000 2.945 150 D HA -0.161 4.479 4.640 0.000 0.000 0.225 150 D C -0.141 176.210 176.300 0.085 0.000 1.158 150 D CA 0.915 54.953 54.000 0.063 0.000 0.805 150 D CB -1.227 39.618 40.800 0.075 0.000 1.098 150 D HN 0.256 nan 8.370 nan 0.000 0.426 151 L N -0.104 121.157 121.223 0.063 0.000 2.334 151 L HA 0.548 4.888 4.340 0.000 0.000 0.275 151 L C 0.679 177.592 176.870 0.071 0.000 1.036 151 L CA -0.960 53.920 54.840 0.067 0.000 0.807 151 L CB 1.896 43.977 42.059 0.037 0.000 1.231 151 L HN -0.278 nan 8.230 nan 0.000 0.438 152 V N 2.926 122.893 119.914 0.088 0.000 2.472 152 V HA 0.324 4.444 4.120 0.000 0.000 0.290 152 V C -2.056 174.080 176.094 0.069 0.000 1.037 152 V CA -1.441 60.907 62.300 0.081 0.000 0.908 152 V CB 1.802 33.689 31.823 0.105 0.000 0.985 152 V HN 0.617 nan 8.190 nan 0.000 0.454 153 P HA 0.206 nan 4.420 nan 0.000 0.238 153 P C 0.480 177.819 177.300 0.065 0.000 1.794 153 P CA -0.094 63.038 63.100 0.054 0.000 1.088 153 P CB 0.853 32.580 31.700 0.044 0.000 1.923 154 A N 3.334 126.204 122.820 0.083 0.000 2.076 154 A HA -0.124 4.196 4.320 0.000 0.000 0.220 154 A C 0.904 178.531 177.584 0.071 0.000 1.160 154 A CA 1.055 53.159 52.037 0.111 0.000 0.653 154 A CB -0.511 18.588 19.000 0.165 0.000 0.801 154 A HN 0.468 nan 8.150 nan 0.000 0.455 155 N N -0.354 118.388 118.700 0.071 0.000 2.295 155 N HA 0.381 5.121 4.740 0.000 0.000 0.293 155 N C -1.370 174.191 175.510 0.086 0.000 1.040 155 N CA -0.695 52.399 53.050 0.075 0.000 0.840 155 N CB 1.191 39.757 38.487 0.131 0.000 1.468 155 N HN -0.007 nan 8.380 nan 0.000 0.478 156 R N 2.158 122.717 120.500 0.098 0.000 2.352 156 R HA 0.304 4.644 4.340 0.000 0.000 0.304 156 R C -0.045 176.358 176.300 0.171 0.000 1.104 156 R CA -0.496 55.664 56.100 0.100 0.000 0.991 156 R CB 0.368 30.707 30.300 0.066 0.000 1.140 156 R HN 0.638 nan 8.270 nan 0.000 0.540 157 N N 0.491 119.308 118.700 0.196 0.000 2.432 157 N HA 0.157 4.897 4.740 0.000 0.000 0.174 157 N C 0.194 175.867 175.510 0.271 0.000 1.037 157 N CA 0.491 53.727 53.050 0.310 0.000 0.892 157 N CB 0.717 39.345 38.487 0.236 0.000 1.049 157 N HN 0.574 nan 8.380 nan 0.000 0.442 158 A N -0.452 122.460 122.820 0.153 0.000 2.522 158 A HA 0.653 4.973 4.320 0.000 0.000 0.291 158 A C -1.444 176.181 177.584 0.070 0.000 1.039 158 A CA -0.413 51.688 52.037 0.106 0.000 0.643 158 A CB -0.094 18.975 19.000 0.116 0.000 1.310 158 A HN 0.105 nan 8.150 nan 0.000 0.436 159 A N -0.221 122.629 122.820 0.050 0.000 2.548 159 A HA 0.511 4.831 4.320 0.000 0.000 0.247 159 A C 1.727 179.334 177.584 0.038 0.000 1.067 159 A CA 1.324 53.383 52.037 0.037 0.000 0.757 159 A CB -0.964 18.053 19.000 0.028 0.000 0.996 159 A HN 2.880 nan 8.150 nan 0.000 0.504 160 G N 1.530 110.350 108.800 0.034 0.000 2.168 160 G HA2 -0.240 3.720 3.960 0.000 0.000 0.263 160 G HA3 -0.240 3.720 3.960 0.000 0.000 0.263 160 G C 0.084 175.006 174.900 0.035 0.000 0.977 160 G CA 0.735 45.853 45.100 0.031 0.000 0.659 160 G HN 0.985 nan 8.290 nan 0.000 0.533 161 Q N -0.429 119.399 119.800 0.047 0.000 2.464 161 Q HA 0.640 4.980 4.340 0.000 0.000 0.256 161 Q C -0.803 175.235 176.000 0.063 0.000 1.020 161 Q CA -0.503 55.332 55.803 0.052 0.000 0.716 161 Q CB 1.281 30.058 28.738 0.065 0.000 1.230 161 Q HN 0.348 nan 8.270 nan 0.000 0.494 162 I N 0.731 121.330 120.570 0.050 0.000 2.892 162 I HA 0.480 4.650 4.170 0.000 0.000 0.306 162 I C -0.616 175.528 176.117 0.046 0.000 1.078 162 I CA -1.036 60.296 61.300 0.054 0.000 1.032 162 I CB 2.381 40.408 38.000 0.044 0.000 1.229 162 I HN 0.123 nan 8.210 nan 0.000 0.435 163 V N 3.183 123.129 119.914 0.053 0.000 2.483 163 V HA 0.791 4.911 4.120 0.000 0.000 0.297 163 V C -0.091 176.028 176.094 0.042 0.000 1.027 163 V CA -0.757 61.569 62.300 0.044 0.000 0.855 163 V CB 1.398 33.257 31.823 0.060 0.000 0.995 163 V HN 0.857 nan 8.190 nan 0.000 0.424 164 A N 4.015 126.850 122.820 0.025 0.000 2.304 164 A HA 0.974 5.295 4.320 0.000 0.000 0.301 164 A C 0.094 177.686 177.584 0.013 0.000 1.132 164 A CA 0.031 52.082 52.037 0.024 0.000 0.819 164 A CB 1.204 20.212 19.000 0.014 0.000 1.094 164 A HN 1.529 nan 8.150 nan 0.000 0.492 165 A N 0.505 123.342 122.820 0.029 0.000 2.549 165 A HA 0.940 5.260 4.320 0.000 0.000 0.297 165 A C -0.010 177.597 177.584 0.037 0.000 1.061 165 A CA 0.142 52.186 52.037 0.013 0.000 0.690 165 A CB 1.365 20.391 19.000 0.044 0.000 1.287 165 A HN 2.604 nan 8.150 nan 0.000 0.402 166 G N 0.406 109.176 108.800 -0.049 0.000 2.360 166 G HA2 0.418 4.378 3.960 0.000 0.000 0.276 166 G HA3 0.418 4.378 3.960 0.000 0.000 0.276 166 G C -1.220 173.463 174.900 -0.361 0.000 1.256 166 G CA -1.020 44.016 45.100 -0.107 0.000 0.890 166 G HN 0.798 nan 8.290 nan 0.000 0.486 167 R N 0.180 120.442 120.500 -0.397 0.000 2.590 167 R HA 0.312 4.652 4.340 0.000 0.000 0.274 167 R C 1.566 177.745 176.300 -0.202 0.000 1.061 167 R CA -0.322 55.561 56.100 -0.361 0.000 1.081 167 R CB 0.698 30.854 30.300 -0.239 0.000 0.984 167 R HN 0.401 nan 8.270 nan 0.000 0.448 168 L N 1.546 122.659 121.223 -0.183 0.000 2.081 168 L HA -0.266 4.074 4.340 0.000 0.000 0.212 168 L C 2.235 179.051 176.870 -0.089 0.000 1.080 168 L CA 1.502 56.267 54.840 -0.125 0.000 0.754 168 L CB -0.522 41.471 42.059 -0.111 0.000 0.893 168 L HN 0.777 nan 8.230 nan 0.000 0.433 169 T N -0.312 114.191 114.554 -0.085 0.000 2.665 169 T HA -0.233 4.117 4.350 0.000 0.000 0.268 169 T C 1.909 176.583 174.700 -0.044 0.000 1.035 169 T CA 1.619 63.685 62.100 -0.056 0.000 1.151 169 T CB -0.155 68.684 68.868 -0.047 0.000 0.862 169 T HN 0.507 nan 8.240 nan 0.000 0.438 170 A N 0.535 123.326 122.820 -0.048 0.000 1.970 170 A HA 0.166 4.486 4.320 0.000 0.000 0.216 170 A C 2.238 179.803 177.584 -0.031 0.000 1.170 170 A CA 0.804 52.824 52.037 -0.028 0.000 0.645 170 A CB -0.594 18.397 19.000 -0.015 0.000 0.816 170 A HN 0.482 nan 8.150 nan 0.000 0.447 171 L N -0.551 120.643 121.223 -0.049 0.000 2.131 171 L HA -0.184 4.156 4.340 0.000 0.000 0.210 171 L C 2.487 179.335 176.870 -0.037 0.000 1.092 171 L CA 1.373 56.185 54.840 -0.045 0.000 0.759 171 L CB -0.451 41.568 42.059 -0.066 0.000 0.903 171 L HN 0.468 nan 8.230 nan 0.000 0.435 172 E N 0.140 120.317 120.200 -0.038 0.000 2.072 172 E HA -0.190 4.160 4.350 0.000 0.000 0.190 172 E C 2.102 178.690 176.600 -0.022 0.000 0.982 172 E CA 0.874 57.256 56.400 -0.031 0.000 0.803 172 E CB 0.053 29.734 29.700 -0.032 0.000 0.755 172 E HN 0.423 nan 8.360 nan 0.000 0.453 173 K N 0.527 120.916 120.400 -0.019 0.000 2.211 173 K HA -0.133 4.187 4.320 0.000 0.000 0.203 173 K C 2.133 178.727 176.600 -0.010 0.000 1.050 173 K CA 0.514 56.793 56.287 -0.012 0.000 0.945 173 K CB -0.040 32.455 32.500 -0.009 0.000 0.732 173 K HN 0.038 nan 8.250 nan 0.000 0.451 174 L N 0.980 122.196 121.223 -0.011 0.000 2.027 174 L HA -0.056 4.284 4.340 0.000 0.000 0.206 174 L C 2.185 179.050 176.870 -0.009 0.000 1.074 174 L CA 1.731 56.566 54.840 -0.008 0.000 0.745 174 L CB -0.635 41.419 42.059 -0.009 0.000 0.898 174 L HN 0.074 nan 8.230 nan 0.000 0.433 175 A N -1.122 121.690 122.820 -0.013 0.000 2.015 175 A HA -0.172 4.148 4.320 0.000 0.000 0.219 175 A C 2.190 179.768 177.584 -0.010 0.000 1.163 175 A CA 1.539 53.568 52.037 -0.013 0.000 0.646 175 A CB -0.571 18.418 19.000 -0.017 0.000 0.806 175 A HN 0.610 nan 8.150 nan 0.000 0.448 176 E N -0.354 119.840 120.200 -0.010 0.000 2.072 176 E HA -0.137 4.213 4.350 0.000 0.000 0.191 176 E C -0.309 176.288 176.600 -0.006 0.000 0.985 176 E CA 1.213 57.608 56.400 -0.008 0.000 0.801 176 E CB -0.032 29.662 29.700 -0.009 0.000 0.750 176 E HN 0.570 nan 8.360 nan 0.000 0.452 177 D N 0.637 121.035 120.400 -0.005 0.000 2.513 177 D HA 0.136 4.777 4.640 0.000 0.000 0.295 177 D C -2.525 173.774 176.300 -0.001 0.000 1.202 177 D CA -1.085 52.914 54.000 -0.002 0.000 0.849 177 D CB 1.111 41.910 40.800 -0.001 0.000 1.116 177 D HN 0.040 nan 8.370 nan 0.000 0.502 178 P HA 0.206 nan 4.420 nan 0.000 0.271 178 P C -2.467 174.834 177.300 0.002 0.000 1.218 178 P CA -1.161 61.939 63.100 -0.000 0.000 0.780 178 P CB 0.386 32.085 31.700 -0.001 0.000 0.901 179 P HA 0.083 nan 4.420 nan 0.000 0.269 179 P C -0.182 177.121 177.300 0.004 0.000 1.209 179 P CA 0.101 63.203 63.100 0.005 0.000 0.776 179 P CB 0.134 31.838 31.700 0.007 0.000 0.876 180 A N 3.335 126.157 122.820 0.004 0.000 2.598 180 A HA -0.076 4.244 4.320 0.000 0.000 0.239 180 A C 1.021 178.608 177.584 0.005 0.000 1.032 180 A CA 0.741 52.781 52.037 0.004 0.000 0.760 180 A CB -0.798 18.204 19.000 0.004 0.000 0.946 180 A HN 0.735 nan 8.150 nan 0.000 0.512 181 K N -0.828 119.575 120.400 0.004 0.000 3.584 181 K HA -0.239 4.081 4.320 0.000 0.000 0.300 181 K C 0.490 177.094 176.600 0.006 0.000 1.285 181 K CA 1.191 57.481 56.287 0.005 0.000 1.008 181 K CB -1.970 30.534 32.500 0.006 0.000 1.271 181 K HN 1.396 nan 8.250 nan 0.000 0.447 182 A N 1.806 124.629 122.820 0.006 0.000 2.328 182 A HA 0.499 4.819 4.320 0.000 0.000 0.284 182 A C -0.140 177.446 177.584 0.004 0.000 1.160 182 A CA -0.202 51.838 52.037 0.006 0.000 0.818 182 A CB 0.401 19.406 19.000 0.007 0.000 1.087 182 A HN 0.236 nan 8.150 nan 0.000 0.504 183 R N 1.357 121.859 120.500 0.004 0.000 2.265 183 R HA 0.515 4.855 4.340 0.000 0.000 0.319 183 R C -1.192 175.108 176.300 -0.000 0.000 1.006 183 R CA -0.356 55.744 56.100 0.001 0.000 0.880 183 R CB 1.693 31.993 30.300 0.001 0.000 1.077 183 R HN 0.463 nan 8.270 nan 0.000 0.454 184 V N 4.696 124.608 119.914 -0.003 0.000 2.384 184 V HA 0.438 4.558 4.120 0.000 0.000 0.287 184 V C -0.307 175.781 176.094 -0.011 0.000 1.020 184 V CA -0.776 61.520 62.300 -0.006 0.000 0.850 184 V CB 1.386 33.205 31.823 -0.008 0.000 0.987 184 V HN 0.775 nan 8.190 nan 0.000 0.436 185 R N 3.897 124.389 120.500 -0.013 0.000 2.483 185 R HA 0.832 5.173 4.340 0.000 0.000 0.303 185 R C -0.381 175.904 176.300 -0.025 0.000 0.987 185 R CA -0.490 55.600 56.100 -0.017 0.000 0.881 185 R CB 1.631 31.922 30.300 -0.015 0.000 1.177 185 R HN 0.649 nan 8.270 nan 0.000 0.451 186 A N 5.346 128.147 122.820 -0.031 0.000 2.511 186 A HA 0.274 4.594 4.320 0.000 0.000 0.242 186 A C 0.068 177.625 177.584 -0.046 0.000 1.069 186 A CA -0.329 51.682 52.037 -0.044 0.000 0.763 186 A CB 0.209 19.181 19.000 -0.047 0.000 1.001 186 A HN 0.738 nan 8.150 nan 0.000 0.498 187 L N 2.044 123.232 121.223 -0.060 0.000 2.379 187 L HA 0.483 4.823 4.340 0.000 0.000 0.269 187 L C 1.293 178.121 176.870 -0.069 0.000 1.084 187 L CA -0.499 54.306 54.840 -0.057 0.000 0.802 187 L CB 1.287 43.310 42.059 -0.059 0.000 1.175 187 L HN 0.807 nan 8.230 nan 0.000 0.448 188 G N 2.142 110.914 108.800 -0.048 0.000 3.213 188 G HA2 0.398 4.358 3.960 0.000 0.000 0.263 188 G HA3 0.398 4.358 3.960 0.000 0.000 0.263 188 G C -0.182 174.691 174.900 -0.045 0.000 0.829 188 G CA -0.096 44.978 45.100 -0.043 0.000 1.983 188 G HN 0.370 nan 8.290 nan 0.000 0.616 189 V N -1.986 117.863 119.914 -0.107 0.000 2.914 189 V HA 0.821 4.941 4.120 0.000 0.000 0.314 189 V C 0.862 176.838 176.094 -0.197 0.000 1.084 189 V CA -0.443 61.763 62.300 -0.156 0.000 0.963 189 V CB 1.552 33.139 31.823 -0.395 0.000 1.025 189 V HN 0.282 nan 8.190 nan 0.000 0.432 190 A N 1.947 124.702 122.820 -0.108 0.000 2.168 190 A HA 0.663 4.983 4.320 0.000 0.000 0.215 190 A C 1.185 178.681 177.584 -0.146 0.000 1.152 190 A CA 1.221 53.218 52.037 -0.068 0.000 0.716 190 A CB -0.715 18.318 19.000 0.054 0.000 0.794 190 A HN 1.973 nan 8.150 nan 0.000 0.465 191 G N -3.057 105.512 108.800 -0.384 0.000 2.548 191 G HA2 0.513 4.473 3.960 0.000 0.000 0.301 191 G HA3 0.513 4.473 3.960 0.000 0.000 0.301 191 G C -0.722 173.862 174.900 -0.527 0.000 1.349 191 G CA -0.085 44.820 45.100 -0.326 0.000 0.792 191 G HN 0.807 nan 8.290 nan 0.000 0.481 192 A N 0.418 123.101 122.820 -0.229 0.000 2.915 192 A HA 0.614 4.934 4.320 0.000 0.000 0.292 192 A C 0.109 177.752 177.584 0.098 0.000 1.632 192 A CA -0.425 51.546 52.037 -0.109 0.000 1.337 192 A CB -1.258 17.735 19.000 -0.012 0.000 1.111 192 A HN 0.423 nan 8.150 nan 0.000 0.569 193 F N 1.015 120.970 119.950 0.008 0.000 2.539 193 F HA 0.108 4.634 4.527 -0.000 0.000 0.340 193 F C 1.332 177.135 175.800 0.005 0.000 1.185 193 F CA -0.054 57.907 58.000 -0.066 0.000 1.333 193 F CB 0.275 39.235 39.000 -0.067 0.000 1.152 193 F HN 0.629 nan 8.300 nan 0.000 0.602 194 H N -0.418 118.771 119.070 0.198 0.000 2.770 194 H HA -0.159 4.397 4.556 0.000 0.000 0.309 194 H C 0.005 175.392 175.328 0.098 0.000 1.206 194 H CA 0.794 56.903 56.048 0.101 0.000 1.147 194 H CB -1.973 27.837 29.762 0.081 0.000 1.422 194 H HN 0.766 nan 8.280 nan 0.000 0.420 195 T N -4.173 110.472 114.554 0.151 0.000 2.812 195 T HA 0.354 4.704 4.350 0.000 0.000 0.294 195 T C 1.110 175.838 174.700 0.047 0.000 1.159 195 T CA -0.927 61.252 62.100 0.132 0.000 1.008 195 T CB 2.251 71.266 68.868 0.245 0.000 1.289 195 T HN -0.057 nan 8.240 nan 0.000 0.514 196 E N 0.057 120.209 120.200 -0.081 0.000 2.267 196 E HA -0.027 4.324 4.350 0.000 0.000 0.197 196 E C 1.321 177.786 176.600 -0.226 0.000 0.998 196 E CA 0.977 57.262 56.400 -0.192 0.000 0.830 196 E CB -0.390 29.126 29.700 -0.306 0.000 0.751 196 E HN 0.727 nan 8.360 nan 0.000 0.491 197 F N -0.109 119.850 119.950 0.015 0.000 2.408 197 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 197 F C 2.112 177.919 175.800 0.013 0.000 1.090 197 F CA 0.539 58.546 58.000 0.012 0.000 1.427 197 F CB -0.029 38.976 39.000 0.009 0.000 1.070 197 F HN 0.002 nan 8.300 nan 0.000 0.549 198 M N -0.626 119.051 119.600 0.129 0.000 2.495 198 M HA 0.173 4.653 4.480 0.000 0.000 0.237 198 M C 2.342 178.651 176.300 0.014 0.000 1.131 198 M CA 0.340 55.677 55.300 0.062 0.000 1.032 198 M CB -1.335 31.267 32.600 0.003 0.000 1.513 198 M HN 0.155 nan 8.290 nan 0.000 0.488 199 A N 2.176 124.997 122.820 0.003 0.000 1.940 199 A HA -0.151 4.169 4.320 0.000 0.000 0.221 199 A C -0.324 177.263 177.584 0.005 0.000 1.190 199 A CA 1.866 53.897 52.037 -0.009 0.000 0.647 199 A CB -2.095 16.884 19.000 -0.036 0.000 0.821 199 A HN 0.370 nan 8.150 nan 0.000 0.457 200 P HA -0.025 nan 4.420 nan 0.000 0.228 200 P C 1.069 178.380 177.300 0.017 0.000 1.151 200 P CA 1.488 64.599 63.100 0.018 0.000 0.770 200 P CB -0.078 31.638 31.700 0.027 0.000 0.786 201 A N -0.592 122.232 122.820 0.008 0.000 2.178 201 A HA 0.078 4.398 4.320 0.000 0.000 0.211 201 A C 2.217 179.829 177.584 0.045 0.000 1.157 201 A CA 0.144 52.181 52.037 -0.000 0.000 0.780 201 A CB -1.159 17.803 19.000 -0.063 0.000 0.828 201 A HN 0.086 nan 8.150 nan 0.000 0.476 202 L N -0.348 120.906 121.223 0.051 0.000 2.012 202 L HA -0.247 4.093 4.340 0.000 0.000 0.210 202 L C 2.129 179.053 176.870 0.091 0.000 1.073 202 L CA 1.686 56.583 54.840 0.095 0.000 0.748 202 L CB -0.595 41.497 42.059 0.056 0.000 0.891 202 L HN 0.300 nan 8.230 nan 0.000 0.431 203 D N -0.033 120.398 120.400 0.051 0.000 2.106 203 D HA -0.183 4.458 4.640 0.000 0.000 0.191 203 D C 2.028 178.351 176.300 0.038 0.000 0.997 203 D CA 1.709 55.729 54.000 0.033 0.000 0.834 203 D CB -0.519 40.293 40.800 0.021 0.000 0.956 203 D HN 0.375 nan 8.370 nan 0.000 0.448 204 G N -0.420 108.413 108.800 0.056 0.000 2.402 204 G HA2 -0.261 3.700 3.960 0.000 0.000 0.216 204 G HA3 -0.261 3.700 3.960 0.000 0.000 0.216 204 G C 1.503 176.463 174.900 0.100 0.000 1.162 204 G CA 0.314 45.450 45.100 0.060 0.000 0.777 204 G HN 0.209 nan 8.290 nan 0.000 0.539 205 F N 2.495 122.417 119.950 -0.045 0.000 2.146 205 F HA 0.118 4.645 4.527 -0.000 0.000 0.298 205 F C 2.760 178.531 175.800 -0.048 0.000 1.096 205 F CA 0.915 58.881 58.000 -0.057 0.000 1.275 205 F CB -0.469 38.488 39.000 -0.072 0.000 1.008 205 F HN 0.226 nan 8.300 nan 0.000 0.480 206 A N 0.211 122.995 122.820 -0.059 0.000 1.902 206 A HA -0.030 4.290 4.320 0.000 0.000 0.217 206 A C 2.438 179.937 177.584 -0.142 0.000 1.181 206 A CA 1.831 53.779 52.037 -0.148 0.000 0.623 206 A CB -1.517 17.456 19.000 -0.044 0.000 0.818 206 A HN 0.455 nan 8.150 nan 0.000 0.443 207 A N -0.141 122.632 122.820 -0.078 0.000 1.898 207 A HA 0.183 4.503 4.320 0.000 0.000 0.216 207 A C 2.516 180.048 177.584 -0.086 0.000 1.181 207 A CA 2.053 54.051 52.037 -0.064 0.000 0.620 207 A CB -1.040 17.942 19.000 -0.030 0.000 0.819 207 A HN 1.035 nan 8.150 nan 0.000 0.442 208 A N -0.019 122.742 122.820 -0.099 0.000 1.877 208 A HA 0.120 4.440 4.320 0.000 0.000 0.216 208 A C 2.532 180.018 177.584 -0.162 0.000 1.186 208 A CA 2.283 54.258 52.037 -0.104 0.000 0.620 208 A CB -1.118 17.839 19.000 -0.072 0.000 0.822 208 A HN 1.095 nan 8.150 nan 0.000 0.443 209 A N -0.208 122.440 122.820 -0.286 0.000 1.902 209 A HA 0.152 4.472 4.320 0.000 0.000 0.217 209 A C 2.433 179.917 177.584 -0.167 0.000 1.181 209 A CA 2.056 53.918 52.037 -0.291 0.000 0.623 209 A CB -0.984 17.738 19.000 -0.463 0.000 0.818 209 A HN 1.166 nan 8.150 nan 0.000 0.443 210 A N -0.533 122.203 122.820 -0.140 0.000 2.172 210 A HA -0.099 4.221 4.320 0.000 0.000 0.216 210 A C 1.705 179.250 177.584 -0.065 0.000 1.154 210 A CA 1.339 53.323 52.037 -0.088 0.000 0.701 210 A CB -0.422 18.534 19.000 -0.073 0.000 0.789 210 A HN 0.576 nan 8.150 nan 0.000 0.465 211 N N -0.654 118.006 118.700 -0.067 0.000 2.254 211 N HA 0.199 4.939 4.740 0.000 0.000 0.190 211 N C -0.053 175.432 175.510 -0.042 0.000 1.107 211 N CA 0.093 53.115 53.050 -0.046 0.000 0.869 211 N CB 0.468 38.931 38.487 -0.040 0.000 0.983 211 N HN 0.426 nan 8.380 nan 0.000 0.487 212 I N 1.306 121.843 120.570 -0.054 0.000 2.472 212 I HA 0.167 4.337 4.170 0.000 0.000 0.290 212 I C 0.592 176.690 176.117 -0.032 0.000 1.016 212 I CA -0.641 60.633 61.300 -0.043 0.000 1.348 212 I CB 1.211 39.176 38.000 -0.058 0.000 1.417 212 I HN -0.080 nan 8.210 nan 0.000 0.521 213 A N 4.799 127.606 122.820 -0.020 0.000 2.409 213 A HA 0.526 4.846 4.320 0.000 0.000 0.262 213 A C 0.240 177.815 177.584 -0.014 0.000 1.113 213 A CA -0.148 51.880 52.037 -0.014 0.000 0.790 213 A CB 0.005 19.002 19.000 -0.007 0.000 1.046 213 A HN 0.792 nan 8.150 nan 0.000 0.496 214 T N -1.069 113.476 114.554 -0.015 0.000 2.888 214 T HA 0.888 5.238 4.350 0.000 0.000 0.288 214 T C -0.378 174.310 174.700 -0.019 0.000 1.063 214 T CA -0.185 61.907 62.100 -0.015 0.000 1.010 214 T CB 1.867 70.726 68.868 -0.015 0.000 1.214 214 T HN 1.992 nan 8.240 nan 0.000 0.533 215 A N 0.564 123.368 122.820 -0.028 0.000 2.606 215 A HA 0.661 4.981 4.320 0.000 0.000 0.293 215 A C -1.304 176.250 177.584 -0.051 0.000 1.082 215 A CA -0.893 51.125 52.037 -0.032 0.000 0.685 215 A CB 1.118 20.104 19.000 -0.023 0.000 1.284 215 A HN 0.804 nan 8.150 nan 0.000 0.408 216 D N 2.580 122.951 120.400 -0.049 0.000 2.443 216 D HA 0.320 4.960 4.640 0.000 0.000 0.239 216 D C -2.035 174.219 176.300 -0.076 0.000 1.136 216 D CA -0.298 53.664 54.000 -0.063 0.000 0.879 216 D CB 0.519 41.290 40.800 -0.047 0.000 1.195 216 D HN 0.314 nan 8.370 nan 0.000 0.443 217 P HA -0.028 nan 4.420 nan 0.000 0.266 217 P C 0.609 177.865 177.300 -0.073 0.000 1.195 217 P CA -0.003 63.027 63.100 -0.117 0.000 0.768 217 P CB 0.470 32.071 31.700 -0.164 0.000 0.838 218 T N -0.617 113.902 114.554 -0.058 0.000 3.129 218 T HA 0.407 4.757 4.350 0.000 0.000 0.251 218 T C 0.640 175.322 174.700 -0.030 0.000 1.117 218 T CA 0.151 62.231 62.100 -0.032 0.000 1.034 218 T CB -0.021 68.839 68.868 -0.014 0.000 0.968 218 T HN 0.605 nan 8.240 nan 0.000 0.526 219 A N 0.570 123.361 122.820 -0.047 0.000 2.593 219 A HA 0.653 4.973 4.320 0.000 0.000 0.290 219 A C -0.230 177.321 177.584 -0.056 0.000 1.126 219 A CA -0.884 51.130 52.037 -0.040 0.000 0.695 219 A CB 0.724 19.703 19.000 -0.034 0.000 1.290 219 A HN 0.153 nan 8.150 nan 0.000 0.414 220 T N 1.455 115.984 114.554 -0.042 0.000 2.793 220 T HA 0.343 4.693 4.350 0.000 0.000 0.289 220 T C -0.374 174.277 174.700 -0.083 0.000 0.956 220 T CA 0.768 62.837 62.100 -0.050 0.000 1.177 220 T CB -0.544 68.303 68.868 -0.036 0.000 0.897 220 T HN 0.612 nan 8.240 nan 0.000 0.533 221 L N 6.217 127.381 121.223 -0.098 0.000 2.319 221 L HA 0.521 4.861 4.340 0.000 0.000 0.281 221 L C -0.656 176.162 176.870 -0.086 0.000 1.005 221 L CA -0.468 54.304 54.840 -0.113 0.000 0.828 221 L CB 0.684 42.620 42.059 -0.206 0.000 1.227 221 L HN 0.548 nan 8.230 nan 0.000 0.415 222 L N 2.914 124.105 121.223 -0.054 0.000 2.421 222 L HA 0.575 4.915 4.340 0.000 0.000 0.263 222 L C 0.371 177.262 176.870 0.035 0.000 1.122 222 L CA -0.424 54.394 54.840 -0.036 0.000 0.804 222 L CB 1.559 43.571 42.059 -0.078 0.000 1.150 222 L HN 0.682 nan 8.230 nan 0.000 0.457 223 S N -0.201 115.520 115.700 0.035 0.000 2.513 223 S HA 0.294 4.764 4.470 0.000 0.000 0.299 223 S C 0.502 175.132 174.600 0.050 0.000 1.087 223 S CA -0.727 57.523 58.200 0.084 0.000 1.012 223 S CB 1.257 64.508 63.200 0.084 0.000 1.044 223 S HN 0.679 nan 8.310 nan 0.000 0.485 224 N N 2.204 120.940 118.700 0.060 0.000 2.443 224 N HA -0.087 4.654 4.740 0.000 0.000 0.184 224 N C 1.991 177.499 175.510 -0.003 0.000 1.037 224 N CA 0.263 53.324 53.050 0.019 0.000 0.896 224 N CB -0.049 38.404 38.487 -0.057 0.000 0.959 224 N HN 0.555 nan 8.380 nan 0.000 0.442 225 R N 1.480 121.990 120.500 0.018 0.000 2.080 225 R HA -0.165 4.175 4.340 0.000 0.000 0.236 225 R C 0.100 176.403 176.300 0.005 0.000 1.137 225 R CA 2.289 58.399 56.100 0.018 0.000 0.943 225 R CB 0.098 30.418 30.300 0.033 0.000 0.846 225 R HN 0.331 nan 8.270 nan 0.000 0.431 226 D N -3.713 116.686 120.400 -0.001 0.000 2.615 226 D HA 0.131 4.771 4.640 0.000 0.000 0.274 226 D C 0.615 176.896 176.300 -0.031 0.000 1.512 226 D CA 0.404 54.397 54.000 -0.012 0.000 0.803 226 D CB 0.203 40.999 40.800 -0.006 0.000 1.182 226 D HN 0.372 nan 8.370 nan 0.000 0.473 227 G N 0.597 109.371 108.800 -0.043 0.000 2.175 227 G HA2 -0.309 3.651 3.960 0.000 0.000 0.265 227 G HA3 -0.309 3.651 3.960 0.000 0.000 0.265 227 G C 0.125 174.988 174.900 -0.063 0.000 0.979 227 G CA 0.442 45.492 45.100 -0.083 0.000 0.663 227 G HN 0.355 nan 8.290 nan 0.000 0.533 228 K N 0.758 121.138 120.400 -0.033 0.000 2.118 228 K HA 0.500 4.820 4.320 0.000 0.000 0.254 228 K C -2.300 174.288 176.600 -0.020 0.000 0.961 228 K CA -2.090 54.185 56.287 -0.020 0.000 0.876 228 K CB 1.879 34.374 32.500 -0.009 0.000 1.077 228 K HN 0.109 nan 8.250 nan 0.000 0.440 229 P HA 0.062 nan 4.420 nan 0.000 0.275 229 P C -0.342 176.938 177.300 -0.033 0.000 1.228 229 P CA -0.415 62.667 63.100 -0.031 0.000 0.786 229 P CB 0.607 32.295 31.700 -0.019 0.000 0.927 230 V N 0.042 119.920 119.914 -0.059 0.000 2.347 230 V HA 0.364 4.484 4.120 0.000 0.000 0.280 230 V C 1.349 177.388 176.094 -0.091 0.000 1.021 230 V CA -0.171 62.088 62.300 -0.068 0.000 0.847 230 V CB 0.274 32.045 31.823 -0.085 0.000 0.990 230 V HN 0.691 nan 8.190 nan 0.000 0.444 231 T N 0.334 114.850 114.554 -0.064 0.000 3.065 231 T HA 0.196 4.546 4.350 0.000 0.000 0.252 231 T C 0.757 175.419 174.700 -0.064 0.000 1.099 231 T CA 0.562 62.625 62.100 -0.060 0.000 1.063 231 T CB -0.119 68.726 68.868 -0.038 0.000 0.948 231 T HN 1.090 nan 8.240 nan 0.000 0.506 232 S N -0.461 115.199 115.700 -0.066 0.000 2.568 232 S HA 0.812 5.282 4.470 0.000 0.000 0.293 232 S C 1.363 175.919 174.600 -0.073 0.000 1.089 232 S CA -0.459 57.706 58.200 -0.059 0.000 0.945 232 S CB 1.703 64.880 63.200 -0.039 0.000 1.077 232 S HN 0.210 nan 8.310 nan 0.000 0.485 233 A N 2.313 125.094 122.820 -0.065 0.000 1.873 233 A HA 0.066 4.386 4.320 0.000 0.000 0.218 233 A C 2.353 179.915 177.584 -0.037 0.000 1.193 233 A CA 2.319 54.319 52.037 -0.061 0.000 0.629 233 A CB -1.704 17.270 19.000 -0.044 0.000 0.826 233 A HN 1.544 nan 8.150 nan 0.000 0.447 234 A N -0.370 122.433 122.820 -0.028 0.000 1.877 234 A HA 0.132 4.452 4.320 0.000 0.000 0.216 234 A C 2.554 180.133 177.584 -0.008 0.000 1.186 234 A CA 2.395 54.422 52.037 -0.017 0.000 0.620 234 A CB -1.143 17.846 19.000 -0.018 0.000 0.822 234 A HN 1.171 nan 8.150 nan 0.000 0.443 235 A N -0.177 122.634 122.820 -0.015 0.000 1.877 235 A HA 0.134 4.455 4.320 0.000 0.000 0.216 235 A C 2.536 180.129 177.584 0.015 0.000 1.186 235 A CA 2.289 54.322 52.037 -0.005 0.000 0.620 235 A CB -1.108 17.882 19.000 -0.017 0.000 0.822 235 A HN 1.097 nan 8.150 nan 0.000 0.443 236 A N -0.835 121.977 122.820 -0.013 0.000 1.877 236 A HA -0.145 4.175 4.320 0.000 0.000 0.216 236 A C 2.188 179.920 177.584 0.246 0.000 1.186 236 A CA 2.149 54.197 52.037 0.017 0.000 0.620 236 A CB -0.494 18.335 19.000 -0.285 0.000 0.822 236 A HN 0.431 nan 8.150 nan 0.000 0.443 237 M N -0.041 119.654 119.600 0.157 0.000 2.132 237 M HA -0.100 4.380 4.480 0.000 0.000 0.263 237 M C 1.477 177.805 176.300 0.046 0.000 1.065 237 M CA 1.335 56.709 55.300 0.123 0.000 1.122 237 M CB -1.644 30.974 32.600 0.030 0.000 1.365 237 M HN 0.334 nan 8.290 nan 0.000 0.411 238 D N 0.093 120.513 120.400 0.032 0.000 2.117 238 D HA -0.108 4.532 4.640 0.000 0.000 0.197 238 D C 1.961 178.287 176.300 0.043 0.000 0.987 238 D CA 1.546 55.556 54.000 0.017 0.000 0.829 238 D CB -0.312 40.494 40.800 0.011 0.000 0.961 238 D HN 0.312 nan 8.370 nan 0.000 0.460 239 T N 1.142 115.740 114.554 0.074 0.000 2.821 239 T HA -0.109 4.241 4.350 0.000 0.000 0.267 239 T C 1.897 176.661 174.700 0.106 0.000 1.046 239 T CA 0.412 62.567 62.100 0.090 0.000 1.139 239 T CB -0.256 68.676 68.868 0.107 0.000 0.871 239 T HN 0.039 nan 8.240 nan 0.000 0.454 240 L N 1.517 122.811 121.223 0.118 0.000 2.017 240 L HA -0.042 4.298 4.340 0.000 0.000 0.208 240 L C 2.380 179.345 176.870 0.158 0.000 1.073 240 L CA 1.596 56.467 54.840 0.051 0.000 0.745 240 L CB -0.822 41.158 42.059 -0.131 0.000 0.894 240 L HN 0.069 nan 8.230 nan 0.000 0.432 241 V N -1.013 118.954 119.914 0.088 0.000 2.295 241 V HA -0.272 3.848 4.120 0.000 0.000 0.246 241 V C 2.753 178.962 176.094 0.191 0.000 1.049 241 V CA 1.888 64.275 62.300 0.146 0.000 1.024 241 V CB -0.911 30.885 31.823 -0.045 0.000 0.648 241 V HN 0.642 nan 8.190 nan 0.000 0.447 242 S N -1.019 114.744 115.700 0.106 0.000 2.399 242 S HA -0.246 4.224 4.470 0.000 0.000 0.231 242 S C 2.022 176.679 174.600 0.095 0.000 1.022 242 S CA 1.274 59.524 58.200 0.084 0.000 0.983 242 S CB -0.310 62.925 63.200 0.058 0.000 0.803 242 S HN 0.553 nan 8.310 nan 0.000 0.480 243 Q N 0.489 120.358 119.800 0.115 0.000 2.368 243 Q HA -0.050 4.290 4.340 0.000 0.000 0.210 243 Q C 1.972 178.057 176.000 0.141 0.000 0.982 243 Q CA 0.547 56.434 55.803 0.140 0.000 0.884 243 Q CB -0.661 28.158 28.738 0.136 0.000 0.933 243 Q HN 0.493 nan 8.270 nan 0.000 0.460 244 L N 0.548 121.797 121.223 0.044 0.000 2.043 244 L HA -0.176 4.164 4.340 0.000 0.000 0.212 244 L C 1.941 178.743 176.870 -0.113 0.000 1.075 244 L CA 2.345 57.106 54.840 -0.131 0.000 0.752 244 L CB -0.580 41.425 42.059 -0.092 0.000 0.891 244 L HN 0.328 nan 8.230 nan 0.000 0.432 245 T N -4.255 110.301 114.554 0.003 0.000 3.129 245 T HA 0.229 4.579 4.350 0.000 0.000 0.267 245 T C 0.572 175.317 174.700 0.076 0.000 1.018 245 T CA -0.508 61.605 62.100 0.023 0.000 0.903 245 T CB 0.163 69.034 68.868 0.005 0.000 1.067 245 T HN 0.101 nan 8.240 nan 0.000 0.549 246 Q N 1.707 121.587 119.800 0.133 0.000 2.301 246 Q HA 0.497 4.838 4.340 0.000 0.000 0.267 246 Q C -2.936 173.163 176.000 0.166 0.000 1.035 246 Q CA -2.743 53.136 55.803 0.127 0.000 0.856 246 Q CB 1.706 30.497 28.738 0.088 0.000 1.337 246 Q HN 0.123 nan 8.270 nan 0.000 0.450 247 P HA -0.006 nan 4.420 nan 0.000 0.267 247 P C -0.568 176.684 177.300 -0.080 0.000 1.200 247 P CA -0.026 63.093 63.100 0.032 0.000 0.772 247 P CB 0.491 32.212 31.700 0.034 0.000 0.855 248 V N 5.376 125.168 119.914 -0.204 0.000 2.353 248 V HA 0.162 4.282 4.120 0.000 0.000 0.264 248 V C 0.952 176.998 176.094 -0.079 0.000 1.049 248 V CA -0.141 61.990 62.300 -0.281 0.000 0.896 248 V CB 0.141 31.622 31.823 -0.570 0.000 1.025 248 V HN 0.386 nan 8.190 nan 0.000 0.475 249 R N 4.739 125.223 120.500 -0.027 0.000 4.071 249 R HA 0.063 4.404 4.340 0.000 0.000 0.220 249 R C 1.112 177.445 176.300 0.056 0.000 1.614 249 R CA -0.259 55.852 56.100 0.018 0.000 1.505 249 R CB -0.316 29.980 30.300 -0.007 0.000 1.384 249 R HN 0.913 nan 8.270 nan 0.000 0.758 250 W N 2.342 123.604 121.300 -0.064 0.000 2.363 250 W HA -0.208 4.451 4.660 -0.001 0.000 0.296 250 W C 0.573 177.099 176.519 0.012 0.000 1.212 250 W CA 1.832 59.171 57.345 -0.011 0.000 1.260 250 W CB 0.349 29.866 29.460 0.094 0.000 1.131 250 W HN 0.386 nan 8.180 nan 0.000 0.530 251 D N 0.643 121.042 120.400 -0.001 0.000 2.149 251 D HA -0.266 4.374 4.640 0.000 0.000 0.198 251 D C 2.127 178.330 176.300 -0.161 0.000 0.990 251 D CA 1.601 55.551 54.000 -0.083 0.000 0.839 251 D CB -1.200 39.605 40.800 0.008 0.000 0.948 251 D HN 0.268 nan 8.370 nan 0.000 0.460 252 L N -0.105 121.039 121.223 -0.131 0.000 2.217 252 L HA -0.061 4.279 4.340 0.000 0.000 0.211 252 L C 2.605 179.352 176.870 -0.205 0.000 1.107 252 L CA 0.602 55.366 54.840 -0.126 0.000 0.783 252 L CB -0.348 41.666 42.059 -0.074 0.000 0.919 252 L HN 0.170 nan 8.230 nan 0.000 0.442 253 C N -0.462 118.637 119.300 -0.336 0.000 2.453 253 C HA -0.130 4.330 4.460 0.000 0.000 0.277 253 C C 2.934 177.622 174.990 -0.504 0.000 1.262 253 C CA 1.328 60.074 59.018 -0.452 0.000 1.718 253 C CB -0.743 26.579 27.740 -0.697 0.000 2.031 253 C HN 0.504 nan 8.230 nan 0.000 0.480 254 T N 1.168 115.343 114.554 -0.630 0.000 2.867 254 T HA -0.069 4.281 4.350 0.000 0.000 0.268 254 T C 2.068 176.636 174.700 -0.220 0.000 1.057 254 T CA 1.396 63.239 62.100 -0.428 0.000 1.136 254 T CB -0.347 68.293 68.868 -0.380 0.000 0.874 254 T HN 0.626 nan 8.240 nan 0.000 0.466 255 A N 1.413 124.123 122.820 -0.184 0.000 1.933 255 A HA -0.110 4.211 4.320 0.000 0.000 0.218 255 A C 2.526 180.069 177.584 -0.069 0.000 1.175 255 A CA 1.866 53.845 52.037 -0.098 0.000 0.628 255 A CB -1.121 17.832 19.000 -0.078 0.000 0.814 255 A HN 0.453 nan 8.150 nan 0.000 0.444 256 T N 0.400 114.896 114.554 -0.097 0.000 2.904 256 T HA -0.009 4.341 4.350 0.000 0.000 0.267 256 T C 1.755 176.441 174.700 -0.025 0.000 1.059 256 T CA 1.217 63.293 62.100 -0.040 0.000 1.137 256 T CB -0.325 68.493 68.868 -0.083 0.000 0.879 256 T HN 0.381 nan 8.240 nan 0.000 0.467 257 L N 0.492 121.641 121.223 -0.124 0.000 2.083 257 L HA -0.057 4.283 4.340 0.000 0.000 0.209 257 L C 2.864 179.738 176.870 0.007 0.000 1.083 257 L CA 1.271 56.042 54.840 -0.114 0.000 0.752 257 L CB -0.490 41.492 42.059 -0.129 0.000 0.899 257 L HN 0.142 nan 8.230 nan 0.000 0.433 258 R N 0.444 120.944 120.500 -0.000 0.000 2.091 258 R HA -0.195 4.145 4.340 0.000 0.000 0.238 258 R C 2.160 178.494 176.300 0.057 0.000 1.136 258 R CA 1.585 57.698 56.100 0.022 0.000 0.959 258 R CB -0.078 30.222 30.300 -0.001 0.000 0.856 258 R HN 0.402 nan 8.270 nan 0.000 0.437 259 E N -0.953 119.299 120.200 0.087 0.000 2.118 259 E HA -0.170 4.180 4.350 0.000 0.000 0.195 259 E C 0.184 176.822 176.600 0.064 0.000 0.992 259 E CA 1.142 57.589 56.400 0.078 0.000 0.804 259 E CB -0.072 29.685 29.700 0.095 0.000 0.741 259 E HN 0.425 nan 8.360 nan 0.000 0.458 260 H N -0.889 118.168 119.070 -0.022 0.000 2.509 260 H HA 0.131 4.687 4.556 -0.000 0.000 0.360 260 H C 0.068 175.394 175.328 -0.004 0.000 1.398 260 H CA 0.117 56.156 56.048 -0.015 0.000 1.429 260 H CB 0.710 30.460 29.762 -0.019 0.000 1.611 260 H HN -0.219 nan 8.280 nan 0.000 0.606 261 T N 1.342 115.973 114.554 0.129 0.000 3.389 261 T HA 0.138 4.488 4.350 0.000 0.000 0.238 261 T C -0.064 174.693 174.700 0.094 0.000 1.178 261 T CA -0.310 61.841 62.100 0.085 0.000 1.117 261 T CB -0.743 68.164 68.868 0.065 0.000 1.177 261 T HN 0.303 nan 8.240 nan 0.000 0.653 262 V N 3.629 123.597 119.914 0.090 0.000 2.450 262 V HA 0.138 4.258 4.120 0.000 0.000 0.281 262 V C 1.355 177.496 176.094 0.078 0.000 1.019 262 V CA 0.971 63.313 62.300 0.071 0.000 1.062 262 V CB 0.437 32.288 31.823 0.047 0.000 0.979 262 V HN 0.798 nan 8.190 nan 0.000 0.477 263 T N 3.516 118.131 114.554 0.102 0.000 3.069 263 T HA 0.662 5.012 4.350 0.000 0.000 0.252 263 T C 0.316 175.076 174.700 0.100 0.000 1.053 263 T CA 0.370 62.537 62.100 0.111 0.000 0.964 263 T CB 0.285 69.251 68.868 0.165 0.000 1.005 263 T HN 1.556 nan 8.240 nan 0.000 0.532 264 A N 0.974 123.852 122.820 0.096 0.000 2.594 264 A HA 0.643 4.963 4.320 0.000 0.000 0.296 264 A C -1.724 175.908 177.584 0.079 0.000 1.061 264 A CA -0.895 51.192 52.037 0.084 0.000 0.689 264 A CB 1.028 20.086 19.000 0.097 0.000 1.280 264 A HN 0.232 nan 8.150 nan 0.000 0.406 265 I N 1.816 122.430 120.570 0.073 0.000 2.406 265 I HA 0.541 4.711 4.170 0.000 0.000 0.290 265 I C -0.619 175.544 176.117 0.077 0.000 0.999 265 I CA -0.786 60.565 61.300 0.085 0.000 1.124 265 I CB 1.304 39.357 38.000 0.090 0.000 1.289 265 I HN 0.331 nan 8.210 nan 0.000 0.441 266 V N 5.668 125.638 119.914 0.094 0.000 2.444 266 V HA 0.366 4.486 4.120 0.000 0.000 0.294 266 V C -0.029 176.127 176.094 0.102 0.000 1.022 266 V CA -0.718 61.607 62.300 0.043 0.000 0.850 266 V CB 2.117 33.932 31.823 -0.013 0.000 0.992 266 V HN 0.779 nan 8.190 nan 0.000 0.426 267 E N 4.052 124.287 120.200 0.058 0.000 2.151 267 E HA 0.550 4.900 4.350 0.000 0.000 0.275 267 E C -1.247 175.397 176.600 0.073 0.000 0.936 267 E CA -0.568 55.914 56.400 0.137 0.000 0.777 267 E CB 1.027 30.786 29.700 0.098 0.000 1.108 267 E HN 0.450 nan 8.360 nan 0.000 0.401 268 F N 4.900 124.864 119.950 0.024 0.000 2.380 268 F HA 0.325 4.854 4.527 0.003 0.000 0.325 268 F C -1.624 174.168 175.800 -0.013 0.000 1.136 268 F CA -2.014 55.985 58.000 -0.001 0.000 1.171 268 F CB 0.475 39.455 39.000 -0.033 0.000 1.230 268 F HN 0.401 nan 8.300 nan 0.000 0.554 269 P HA 0.134 nan 4.420 nan 0.000 0.276 269 P C -2.722 174.604 177.300 0.042 0.000 1.244 269 P CA -1.822 61.333 63.100 0.091 0.000 0.801 269 P CB 0.418 32.196 31.700 0.129 0.000 1.006 270 P HA 0.104 nan 4.420 nan 0.000 0.277 270 P C 0.042 177.373 177.300 0.053 0.000 1.354 270 P CA 0.056 63.199 63.100 0.072 0.000 0.891 270 P CB -0.193 31.540 31.700 0.055 0.000 1.058 271 A N 3.953 126.817 122.820 0.073 0.000 2.608 271 A HA 0.291 4.611 4.320 0.000 0.000 0.239 271 A C 1.202 178.795 177.584 0.015 0.000 1.018 271 A CA 1.005 53.071 52.037 0.049 0.000 0.766 271 A CB -0.461 18.574 19.000 0.058 0.000 0.928 271 A HN 0.636 nan 8.150 nan 0.000 0.512 272 G N 0.111 108.901 108.800 -0.016 0.000 3.069 272 G HA2 0.414 4.374 3.960 0.000 0.000 0.205 272 G HA3 0.414 4.374 3.960 0.000 0.000 0.205 272 G C 0.788 175.658 174.900 -0.050 0.000 1.771 272 G CA 0.750 45.820 45.100 -0.050 0.000 0.739 272 G HN 1.353 nan 8.290 nan 0.000 0.784 273 T N -0.860 113.639 114.554 -0.092 0.000 3.043 273 T HA 0.319 4.669 4.350 0.000 0.000 0.272 273 T C 2.104 176.772 174.700 -0.053 0.000 0.990 273 T CA -0.096 61.965 62.100 -0.065 0.000 0.897 273 T CB 0.085 68.906 68.868 -0.078 0.000 1.111 273 T HN 0.135 nan 8.240 nan 0.000 0.529 274 L N 1.142 122.309 121.223 -0.093 0.000 2.042 274 L HA -0.070 4.271 4.340 0.000 0.000 0.210 274 L C 2.914 179.871 176.870 0.145 0.000 1.076 274 L CA 1.300 56.127 54.840 -0.022 0.000 0.749 274 L CB -0.922 41.077 42.059 -0.101 0.000 0.893 274 L HN 0.302 nan 8.230 nan 0.000 0.432 275 S N 0.344 116.102 115.700 0.096 0.000 2.353 275 S HA -0.165 4.305 4.470 0.000 0.000 0.222 275 S C 2.049 176.709 174.600 0.100 0.000 1.035 275 S CA 1.466 59.729 58.200 0.105 0.000 1.025 275 S CB -0.711 62.530 63.200 0.070 0.000 0.902 275 S HN 0.621 nan 8.310 nan 0.000 0.440 276 G N 1.267 110.112 108.800 0.075 0.000 2.418 276 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 276 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 276 G C 1.280 176.236 174.900 0.094 0.000 1.158 276 G CA 0.786 45.927 45.100 0.068 0.000 0.771 276 G HN 0.391 nan 8.290 nan 0.000 0.545 277 I N 1.965 122.614 120.570 0.133 0.000 2.179 277 I HA -0.050 4.120 4.170 0.000 0.000 0.242 277 I C 3.169 179.404 176.117 0.197 0.000 1.088 277 I CA 0.933 62.348 61.300 0.192 0.000 1.357 277 I CB -0.724 37.467 38.000 0.317 0.000 1.051 277 I HN 0.213 nan 8.210 nan 0.000 0.409 278 A N -0.166 122.794 122.820 0.233 0.000 1.972 278 A HA -0.228 4.092 4.320 0.000 0.000 0.219 278 A C 2.328 179.967 177.584 0.093 0.000 1.169 278 A CA 1.557 53.691 52.037 0.161 0.000 0.635 278 A CB -0.544 18.573 19.000 0.194 0.000 0.810 278 A HN 0.369 nan 8.150 nan 0.000 0.446 279 K N -0.787 119.667 120.400 0.090 0.000 2.057 279 K HA -0.152 4.168 4.320 0.000 0.000 0.207 279 K C 2.322 178.952 176.600 0.050 0.000 1.049 279 K CA 1.448 57.773 56.287 0.063 0.000 0.931 279 K CB -0.187 32.347 32.500 0.057 0.000 0.714 279 K HN 0.450 nan 8.250 nan 0.000 0.440 280 R N 0.873 121.406 120.500 0.055 0.000 2.117 280 R HA -0.174 4.166 4.340 0.000 0.000 0.243 280 R C 1.456 177.775 176.300 0.031 0.000 1.143 280 R CA 1.609 57.734 56.100 0.043 0.000 0.968 280 R CB 0.163 30.492 30.300 0.050 0.000 0.863 280 R HN 0.168 nan 8.270 nan 0.000 0.444 281 E N -0.206 120.010 120.200 0.027 0.000 2.307 281 E HA 0.024 4.374 4.350 0.000 0.000 0.195 281 E C 0.517 177.124 176.600 0.013 0.000 0.975 281 E CA 0.421 56.827 56.400 0.011 0.000 0.878 281 E CB 0.369 30.063 29.700 -0.010 0.000 0.845 281 E HN 0.326 nan 8.360 nan 0.000 0.488 282 L N 2.563 123.799 121.223 0.021 0.000 2.657 282 L HA 0.307 4.647 4.340 0.000 0.000 0.239 282 L C 0.109 176.997 176.870 0.030 0.000 1.215 282 L CA -0.334 54.521 54.840 0.025 0.000 1.161 282 L CB 0.114 42.191 42.059 0.030 0.000 1.436 282 L HN -0.289 nan 8.230 nan 0.000 0.414 283 R N 0.724 121.239 120.500 0.025 0.000 2.537 283 R HA 0.324 4.664 4.340 0.000 0.000 0.280 283 R C 1.223 177.538 176.300 0.025 0.000 1.058 283 R CA 0.697 56.812 56.100 0.025 0.000 1.057 283 R CB 0.535 30.847 30.300 0.021 0.000 0.973 283 R HN 0.654 nan 8.270 nan 0.000 0.438 284 G N 1.168 109.983 108.800 0.025 0.000 2.175 284 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 284 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 284 G C -0.023 174.894 174.900 0.028 0.000 0.982 284 G CA -0.097 45.017 45.100 0.023 0.000 0.641 284 G HN 0.431 nan 8.290 nan 0.000 0.527 285 V N 3.483 123.416 119.914 0.033 0.000 2.383 285 V HA 0.496 4.616 4.120 0.000 0.000 0.275 285 V C -1.097 175.021 176.094 0.041 0.000 1.036 285 V CA -1.402 60.922 62.300 0.040 0.000 0.889 285 V CB 1.415 33.266 31.823 0.046 0.000 0.985 285 V HN 0.288 nan 8.190 nan 0.000 0.459 286 P HA 0.421 nan 4.420 nan 0.000 0.271 286 P C -0.694 176.632 177.300 0.043 0.000 1.216 286 P CA -0.078 63.044 63.100 0.037 0.000 0.776 286 P CB 1.458 33.177 31.700 0.032 0.000 0.881 287 A N 3.571 126.416 122.820 0.041 0.000 2.380 287 A HA 0.783 5.104 4.320 0.000 0.000 0.315 287 A C -0.339 177.265 177.584 0.034 0.000 1.101 287 A CA -0.727 51.337 52.037 0.045 0.000 0.771 287 A CB 1.439 20.471 19.000 0.053 0.000 1.287 287 A HN 0.424 nan 8.150 nan 0.000 0.436 288 R N 0.578 121.095 120.500 0.028 0.000 2.502 288 R HA 0.584 4.924 4.340 0.000 0.000 0.300 288 R C -0.897 175.406 176.300 0.006 0.000 0.984 288 R CA -0.409 55.699 56.100 0.012 0.000 0.882 288 R CB 1.676 31.975 30.300 -0.001 0.000 1.180 288 R HN 0.870 nan 8.270 nan 0.000 0.444 289 A N 3.478 126.306 122.820 0.014 0.000 2.294 289 A HA 0.374 4.694 4.320 0.000 0.000 0.316 289 A C 0.081 177.682 177.584 0.028 0.000 1.359 289 A CA -0.546 51.504 52.037 0.022 0.000 0.956 289 A CB 0.470 19.488 19.000 0.031 0.000 1.155 289 A HN 0.395 nan 8.150 nan 0.000 0.544 290 V N 4.155 124.076 119.914 0.013 0.000 2.387 290 V HA 0.147 4.267 4.120 0.000 0.000 0.260 290 V C 0.594 176.811 176.094 0.205 0.000 1.054 290 V CA 0.364 62.707 62.300 0.072 0.000 0.967 290 V CB 0.274 32.070 31.823 -0.044 0.000 1.036 290 V HN 1.018 nan 8.190 nan 0.000 0.481 291 K N 1.992 122.524 120.400 0.221 0.000 2.477 291 K HA 0.300 4.621 4.320 0.000 0.000 0.208 291 K C 0.219 176.927 176.600 0.179 0.000 1.117 291 K CA 0.015 56.456 56.287 0.256 0.000 1.039 291 K CB 0.744 33.319 32.500 0.124 0.000 0.937 291 K HN 0.608 nan 8.250 nan 0.000 0.570 292 S N -1.259 114.470 115.700 0.048 0.000 2.537 292 S HA 0.445 4.915 4.470 0.000 0.000 0.271 292 S C -2.599 171.722 174.600 -0.466 0.000 1.148 292 S CA -1.163 56.786 58.200 -0.419 0.000 0.868 292 S CB 2.089 65.131 63.200 -0.263 0.000 1.115 292 S HN -0.213 nan 8.310 nan 0.000 0.461 293 P HA -0.015 nan 4.420 nan 0.000 0.220 293 P C 1.208 178.434 177.300 -0.124 0.000 1.144 293 P CA 1.667 64.548 63.100 -0.365 0.000 0.800 293 P CB -0.117 31.361 31.700 -0.369 0.000 0.772 294 A N -0.951 121.777 122.820 -0.154 0.000 2.255 294 A HA -0.092 4.228 4.320 0.000 0.000 0.206 294 A C 1.252 178.814 177.584 -0.037 0.000 1.193 294 A CA 1.207 53.197 52.037 -0.079 0.000 0.794 294 A CB -0.798 18.150 19.000 -0.087 0.000 0.794 294 A HN 0.075 nan 8.150 nan 0.000 0.481 295 D N -0.939 119.454 120.400 -0.012 0.000 2.454 295 D HA 0.110 4.750 4.640 0.000 0.000 0.219 295 D C 1.424 177.742 176.300 0.031 0.000 1.081 295 D CA 0.115 54.124 54.000 0.015 0.000 0.867 295 D CB -0.069 40.751 40.800 0.033 0.000 1.054 295 D HN 0.402 nan 8.370 nan 0.000 0.500 296 L N 1.783 123.044 121.223 0.063 0.000 2.700 296 L HA -0.053 4.287 4.340 0.000 0.000 0.240 296 L C 1.555 178.450 176.870 0.041 0.000 1.162 296 L CA 0.634 55.514 54.840 0.065 0.000 0.874 296 L CB -0.311 41.824 42.059 0.127 0.000 1.001 296 L HN 0.103 nan 8.230 nan 0.000 0.447 297 D N -0.361 120.055 120.400 0.026 0.000 2.527 297 D HA -0.190 4.450 4.640 0.000 0.000 0.249 297 D C 1.761 178.072 176.300 0.018 0.000 1.029 297 D CA 0.432 54.444 54.000 0.020 0.000 0.951 297 D CB -0.225 40.582 40.800 0.011 0.000 1.093 297 D HN 0.089 nan 8.370 nan 0.000 0.464 298 E N 1.281 121.489 120.200 0.013 0.000 2.187 298 E HA -0.176 4.174 4.350 0.000 0.000 0.199 298 E C 2.359 178.971 176.600 0.019 0.000 1.004 298 E CA 0.863 57.271 56.400 0.013 0.000 0.813 298 E CB -0.657 29.048 29.700 0.009 0.000 0.736 298 E HN 0.381 nan 8.360 nan 0.000 0.468 299 L N -0.427 120.807 121.223 0.018 0.000 2.137 299 L HA -0.269 4.072 4.340 0.000 0.000 0.213 299 L C 2.473 179.369 176.870 0.042 0.000 1.085 299 L CA 1.168 56.023 54.840 0.025 0.000 0.760 299 L CB -0.821 41.246 42.059 0.014 0.000 0.893 299 L HN 0.256 nan 8.230 nan 0.000 0.434 300 A N 0.119 122.962 122.820 0.039 0.000 1.841 300 A HA -0.126 4.194 4.320 0.000 0.000 0.214 300 A C 1.206 178.815 177.584 0.042 0.000 1.195 300 A CA 1.123 53.187 52.037 0.045 0.000 0.611 300 A CB -0.644 18.378 19.000 0.036 0.000 0.835 300 A HN 0.421 nan 8.150 nan 0.000 0.443 301 N N 0.000 118.717 118.700 0.028 0.000 1.763 301 N HA 0.000 4.740 4.740 0.000 0.000 0.220 301 N CA 0.000 53.060 53.050 0.017 0.000 0.885 301 N CB 0.000 38.494 38.487 0.011 0.000 1.341 301 N HN 0.000 nan 8.380 nan 0.000 0.667