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 3p50_1_E DATA FIRST_RESID 5 DATA SEQUENCE VSPPPPIADE PLTVNTGIYL IECYSLDDKA ETFKVNAFLS LSWKDRRLAF DATA SEQUENCE DPVRSGVRVK TYEPEAIWIP EIRFVNVENA RDADVVDISV SPDGTVQYLE DATA SEQUENCE RFSARVLSPL DFRRYPFDSQ TLHIYLIVRS VDTRNIVLAV DLEKVGKNDD DATA SEQUENCE VFLTGWDIES FTAVVKPANF ALEDRLESKL DYQLRISRQY FSYIPNIILP DATA SEQUENCE MLFILFISWT AFWSTSYEAN VTLVVSTLIA HIAFNILVET NLPKTPYMTY DATA SEQUENCE TGAIIFMIYL FYFVAVIEVT VQHYLKVESQ PARAASITRA SRIAFPVVFL DATA SEQUENCE LANIILAFLF F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.191 176.094 0.162 0.000 1.182 5 V CA 0.000 62.386 62.300 0.143 0.000 1.235 5 V CB 0.000 31.925 31.823 0.169 0.000 1.184 6 S N 3.718 119.482 115.700 0.107 0.000 2.588 6 S HA 0.893 5.362 4.470 -0.001 0.000 0.269 6 S C -3.325 170.973 174.600 -0.503 0.000 1.157 6 S CA -1.282 56.892 58.200 -0.042 0.000 0.824 6 S CB 2.260 65.425 63.200 -0.058 0.000 1.126 6 S HN 0.888 nan 8.310 nan 0.000 0.464 7 P HA 0.232 nan 4.420 nan 0.000 0.266 7 P C -2.637 174.212 177.300 -0.752 0.000 1.193 7 P CA -0.719 61.570 63.100 -1.352 0.000 0.770 7 P CB -1.001 30.192 31.700 -0.844 0.000 0.836 8 P HA 0.180 nan 4.420 nan 0.000 0.271 8 P C -2.391 174.772 177.300 -0.229 0.000 1.220 8 P CA -1.386 61.539 63.100 -0.292 0.000 0.768 8 P CB -0.709 30.912 31.700 -0.132 0.000 0.848 9 P HA 0.316 nan 4.420 nan 0.000 0.277 9 P C -2.531 174.720 177.300 -0.081 0.000 1.240 9 P CA -1.933 61.098 63.100 -0.116 0.000 0.798 9 P CB -0.882 30.765 31.700 -0.088 0.000 0.979 10 P HA 0.184 nan 4.420 nan 0.000 0.275 10 P C 1.141 178.420 177.300 -0.035 0.000 1.227 10 P CA -0.338 62.733 63.100 -0.047 0.000 0.781 10 P CB 0.421 32.094 31.700 -0.044 0.000 0.906 11 I N 0.322 120.877 120.570 -0.025 0.000 2.133 11 I HA -0.117 4.052 4.170 -0.001 0.000 0.238 11 I C 1.395 177.500 176.117 -0.019 0.000 1.074 11 I CA 1.313 62.601 61.300 -0.020 0.000 1.342 11 I CB -1.090 36.901 38.000 -0.015 0.000 1.053 11 I HN 0.243 nan 8.210 nan 0.000 0.404 12 A N 0.559 123.369 122.820 -0.017 0.000 3.585 12 A HA 0.159 4.479 4.320 -0.001 0.000 0.191 12 A C 0.487 178.059 177.584 -0.020 0.000 1.981 12 A CA 1.031 53.058 52.037 -0.017 0.000 1.145 12 A CB -0.569 18.423 19.000 -0.013 0.000 1.217 12 A HN 0.528 nan 8.150 nan 0.000 0.404 13 D N -0.760 119.628 120.400 -0.020 0.000 3.078 13 D HA 0.146 4.786 4.640 -0.001 0.000 0.363 13 D C -0.563 175.724 176.300 -0.021 0.000 1.391 13 D CA -0.289 53.697 54.000 -0.023 0.000 0.754 13 D CB 0.043 40.830 40.800 -0.022 0.000 1.238 13 D HN 0.430 nan 8.370 nan 0.000 0.500 14 E N 0.541 120.729 120.200 -0.020 0.000 2.283 14 E HA 0.464 4.814 4.350 -0.001 0.000 0.271 14 E C -2.522 174.067 176.600 -0.019 0.000 1.031 14 E CA -1.786 54.605 56.400 -0.015 0.000 0.868 14 E CB 0.891 30.587 29.700 -0.007 0.000 1.094 14 E HN 0.069 nan 8.360 nan 0.000 0.401 15 P HA 0.186 nan 4.420 nan 0.000 0.279 15 P C -0.417 176.880 177.300 -0.004 0.000 1.252 15 P CA -0.784 62.305 63.100 -0.018 0.000 0.811 15 P CB 0.608 32.298 31.700 -0.017 0.000 1.035 16 L N 1.744 122.964 121.223 -0.005 0.000 2.361 16 L HA 0.240 4.579 4.340 -0.001 0.000 0.278 16 L C -0.153 176.752 176.870 0.059 0.000 1.113 16 L CA 0.708 55.566 54.840 0.031 0.000 0.849 16 L CB -0.291 41.778 42.059 0.017 0.000 1.155 16 L HN 0.272 nan 8.230 nan 0.000 0.452 17 T N 5.396 120.003 114.554 0.089 0.000 2.727 17 T HA 0.350 4.699 4.350 -0.001 0.000 0.298 17 T C -0.197 174.599 174.700 0.159 0.000 0.942 17 T CA -0.287 61.871 62.100 0.096 0.000 0.997 17 T CB 0.437 69.349 68.868 0.073 0.000 0.917 17 T HN 0.368 nan 8.240 nan 0.000 0.487 18 V N 6.161 126.155 119.914 0.133 0.000 2.318 18 V HA 0.250 4.369 4.120 -0.001 0.000 0.271 18 V C 0.447 176.631 176.094 0.149 0.000 1.030 18 V CA -1.064 61.339 62.300 0.172 0.000 0.844 18 V CB 0.517 32.370 31.823 0.050 0.000 1.015 18 V HN 0.770 nan 8.190 nan 0.000 0.460 19 N N 3.613 122.425 118.700 0.187 0.000 2.458 19 N HA 0.303 5.043 4.740 -0.001 0.000 0.270 19 N C 0.295 175.914 175.510 0.180 0.000 1.102 19 N CA -0.033 53.111 53.050 0.157 0.000 0.967 19 N CB 1.982 40.551 38.487 0.137 0.000 1.078 19 N HN 0.789 nan 8.380 nan 0.000 0.471 20 T N -1.290 113.374 114.554 0.184 0.000 2.949 20 T HA 0.827 5.176 4.350 -0.001 0.000 0.287 20 T C 0.236 175.108 174.700 0.288 0.000 1.034 20 T CA -0.962 61.272 62.100 0.225 0.000 1.018 20 T CB 2.094 71.102 68.868 0.233 0.000 1.135 20 T HN 0.444 nan 8.240 nan 0.000 0.532 21 G N 0.651 109.631 108.800 0.299 0.000 2.682 21 G HA2 0.535 4.494 3.960 -0.001 0.000 0.300 21 G HA3 0.535 4.494 3.960 -0.001 0.000 0.300 21 G C -1.461 173.611 174.900 0.287 0.000 1.396 21 G CA -0.858 44.444 45.100 0.337 0.000 1.104 21 G HN 0.888 nan 8.290 nan 0.000 0.587 22 I N 1.924 122.667 120.570 0.289 0.000 2.389 22 I HA 0.343 4.513 4.170 -0.001 0.000 0.288 22 I C -1.185 175.267 176.117 0.558 0.000 0.999 22 I CA -0.962 60.544 61.300 0.343 0.000 1.129 22 I CB 2.068 40.133 38.000 0.108 0.000 1.288 22 I HN 0.561 nan 8.210 nan 0.000 0.444 23 Y N 7.530 128.038 120.300 0.347 0.000 2.447 23 Y HA 0.492 5.042 4.550 -0.001 0.000 0.325 23 Y C -0.553 175.395 175.900 0.079 0.000 0.976 23 Y CA -0.775 57.490 58.100 0.276 0.000 1.280 23 Y CB 0.839 39.495 38.460 0.326 0.000 1.104 23 Y HN 0.382 nan 8.280 nan 0.000 0.486 24 L N 7.487 128.481 121.223 -0.381 0.000 2.513 24 L HA 0.060 4.399 4.340 -0.001 0.000 0.272 24 L C 0.664 177.268 176.870 -0.444 0.000 1.187 24 L CA 0.610 55.176 54.840 -0.457 0.000 0.895 24 L CB 0.470 42.186 42.059 -0.572 0.000 1.147 24 L HN 0.777 nan 8.230 nan 0.000 0.483 25 I N 0.402 120.788 120.570 -0.306 0.000 2.947 25 I HA 0.125 4.295 4.170 -0.001 0.000 0.263 25 I C 0.549 176.569 176.117 -0.162 0.000 1.130 25 I CA 0.580 61.751 61.300 -0.215 0.000 1.448 25 I CB 0.328 38.172 38.000 -0.261 0.000 1.222 25 I HN 0.565 nan 8.210 nan 0.000 0.453 26 E N 0.105 120.214 120.200 -0.153 0.000 2.314 26 E HA 0.425 4.774 4.350 -0.001 0.000 0.272 26 E C -1.707 174.907 176.600 0.023 0.000 0.884 26 E CA -0.405 55.964 56.400 -0.052 0.000 0.753 26 E CB 2.778 32.445 29.700 -0.054 0.000 1.213 26 E HN -0.033 nan 8.360 nan 0.000 0.432 27 C N 3.191 122.510 119.300 0.031 0.000 2.482 27 C HA 0.801 5.261 4.460 -0.001 0.000 0.317 27 C C -1.316 173.703 174.990 0.049 0.000 1.197 27 C CA -0.521 58.491 59.018 -0.010 0.000 1.432 27 C CB -0.297 27.351 27.740 -0.153 0.000 2.062 27 C HN 0.740 nan 8.230 nan 0.000 0.471 28 Y N -0.432 119.759 120.300 -0.182 0.000 2.788 28 Y HA 0.616 5.166 4.550 -0.001 0.000 0.335 28 Y C 0.206 176.067 175.900 -0.066 0.000 1.287 28 Y CA -1.102 56.889 58.100 -0.182 0.000 1.068 28 Y CB -0.060 38.285 38.460 -0.192 0.000 1.340 28 Y HN 0.522 nan 8.280 nan 0.000 0.449 29 S N 0.343 116.081 115.700 0.063 0.000 3.550 29 S HA -0.239 4.231 4.470 -0.001 0.000 0.372 29 S C -0.435 174.173 174.600 0.014 0.000 0.966 29 S CA 0.827 59.046 58.200 0.031 0.000 1.229 29 S CB -1.440 61.770 63.200 0.016 0.000 0.917 29 S HN 0.755 nan 8.310 nan 0.000 0.496 30 L N 2.149 123.399 121.223 0.044 0.000 2.433 30 L HA 0.216 4.556 4.340 -0.001 0.000 0.284 30 L C 0.221 177.183 176.870 0.154 0.000 1.120 30 L CA -0.144 54.724 54.840 0.045 0.000 0.879 30 L CB 0.363 42.324 42.059 -0.163 0.000 1.232 30 L HN 0.183 nan 8.230 nan 0.000 0.454 31 D N 3.912 124.393 120.400 0.135 0.000 2.347 31 D HA 0.025 4.664 4.640 -0.001 0.000 0.235 31 D C 0.534 176.957 176.300 0.205 0.000 1.149 31 D CA -0.146 53.946 54.000 0.152 0.000 0.850 31 D CB 1.101 41.957 40.800 0.093 0.000 1.061 31 D HN 0.583 nan 8.370 nan 0.000 0.487 32 D N 3.213 123.780 120.400 0.278 0.000 2.097 32 D HA -0.149 4.491 4.640 -0.001 0.000 0.197 32 D C 1.525 177.973 176.300 0.247 0.000 0.984 32 D CA 0.891 55.130 54.000 0.399 0.000 0.826 32 D CB 0.454 41.534 40.800 0.468 0.000 0.973 32 D HN 0.466 nan 8.370 nan 0.000 0.460 33 K N 0.612 121.061 120.400 0.082 0.000 2.032 33 K HA -0.115 4.205 4.320 -0.001 0.000 0.209 33 K C 2.071 178.695 176.600 0.042 0.000 1.048 33 K CA 1.283 57.566 56.287 -0.007 0.000 0.927 33 K CB -0.048 32.443 32.500 -0.015 0.000 0.712 33 K HN -0.010 nan 8.250 nan 0.000 0.441 34 A N 0.595 123.457 122.820 0.071 0.000 2.067 34 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 34 A C 0.153 177.797 177.584 0.099 0.000 1.156 34 A CA 0.855 52.932 52.037 0.066 0.000 0.683 34 A CB -0.131 18.898 19.000 0.048 0.000 0.808 34 A HN 0.490 nan 8.150 nan 0.000 0.455 35 E N -0.151 120.144 120.200 0.159 0.000 2.320 35 E HA -0.152 4.197 4.350 -0.001 0.000 0.234 35 E C -0.001 176.681 176.600 0.137 0.000 1.183 35 E CA 0.606 57.118 56.400 0.186 0.000 0.713 35 E CB -1.927 27.898 29.700 0.208 0.000 1.226 35 E HN 0.818 nan 8.360 nan 0.000 0.382 36 T N -1.770 112.853 114.554 0.115 0.000 2.906 36 T HA 0.805 5.154 4.350 -0.001 0.000 0.295 36 T C -0.607 174.157 174.700 0.107 0.000 1.075 36 T CA -0.853 61.283 62.100 0.061 0.000 1.005 36 T CB 1.808 70.662 68.868 -0.022 0.000 1.136 36 T HN 0.380 nan 8.240 nan 0.000 0.498 37 F N -1.127 118.735 119.950 -0.146 0.000 2.619 37 F HA 0.797 5.323 4.527 -0.001 0.000 0.308 37 F C -1.237 174.372 175.800 -0.318 0.000 1.097 37 F CA -1.265 56.594 58.000 -0.234 0.000 0.953 37 F CB 1.595 40.435 39.000 -0.266 0.000 1.287 37 F HN 0.642 nan 8.300 nan 0.000 0.446 38 K N 2.356 122.488 120.400 -0.447 0.000 2.138 38 K HA 0.757 5.076 4.320 -0.001 0.000 0.263 38 K C -1.523 174.622 176.600 -0.759 0.000 0.965 38 K CA -1.198 54.615 56.287 -0.790 0.000 0.868 38 K CB 2.590 34.392 32.500 -1.164 0.000 1.083 38 K HN 0.627 nan 8.250 nan 0.000 0.443 39 V N 2.294 121.870 119.914 -0.564 0.000 2.925 39 V HA 0.387 4.506 4.120 -0.001 0.000 0.311 39 V C -1.513 174.409 176.094 -0.286 0.000 1.104 39 V CA -0.738 61.368 62.300 -0.324 0.000 0.954 39 V CB 2.157 33.850 31.823 -0.217 0.000 1.022 39 V HN 0.809 nan 8.190 nan 0.000 0.427 40 N N 3.680 122.231 118.700 -0.247 0.000 2.504 40 N HA 0.806 5.545 4.740 -0.001 0.000 0.280 40 N C -0.947 174.259 175.510 -0.507 0.000 1.052 40 N CA 0.284 53.126 53.050 -0.346 0.000 0.887 40 N CB 1.995 40.409 38.487 -0.122 0.000 1.323 40 N HN 1.025 nan 8.380 nan 0.000 0.509 41 A N 2.197 124.511 122.820 -0.843 0.000 2.588 41 A HA 0.696 5.016 4.320 -0.001 0.000 0.290 41 A C -1.748 175.607 177.584 -0.382 0.000 1.136 41 A CA -0.515 51.159 52.037 -0.605 0.000 0.681 41 A CB 0.814 19.527 19.000 -0.479 0.000 1.282 41 A HN 0.379 nan 8.150 nan 0.000 0.421 42 F N 0.155 120.142 119.950 0.061 0.000 2.404 42 F HA 0.584 5.110 4.527 -0.001 0.000 0.345 42 F C 0.015 176.044 175.800 0.381 0.000 1.110 42 F CA -0.767 57.358 58.000 0.208 0.000 1.130 42 F CB 1.703 40.823 39.000 0.201 0.000 1.129 42 F HN 0.393 nan 8.300 nan 0.000 0.500 43 L N 4.186 125.809 121.223 0.665 0.000 2.305 43 L HA 0.546 4.886 4.340 -0.001 0.000 0.284 43 L C -0.259 176.832 176.870 0.368 0.000 1.013 43 L CA -0.182 54.962 54.840 0.508 0.000 0.819 43 L CB 1.154 43.473 42.059 0.433 0.000 1.227 43 L HN 0.534 nan 8.230 nan 0.000 0.417 44 S N 6.320 122.201 115.700 0.301 0.000 2.451 44 S HA 0.806 5.276 4.470 -0.001 0.000 0.301 44 S C -0.843 173.935 174.600 0.296 0.000 1.116 44 S CA -0.698 57.656 58.200 0.257 0.000 1.093 44 S CB 0.832 64.136 63.200 0.174 0.000 1.017 44 S HN 0.626 nan 8.310 nan 0.000 0.482 45 L N 2.791 124.256 121.223 0.403 0.000 2.385 45 L HA 0.715 5.054 4.340 -0.001 0.000 0.273 45 L C -0.268 176.884 176.870 0.469 0.000 0.990 45 L CA -0.572 54.515 54.840 0.412 0.000 0.821 45 L CB 2.290 44.545 42.059 0.328 0.000 1.279 45 L HN 0.762 nan 8.230 nan 0.000 0.412 46 S N 2.453 118.414 115.700 0.435 0.000 2.619 46 S HA 0.768 5.238 4.470 -0.001 0.000 0.280 46 S C -1.790 173.044 174.600 0.391 0.000 1.150 46 S CA -0.492 57.862 58.200 0.255 0.000 0.978 46 S CB 0.924 64.193 63.200 0.114 0.000 1.041 46 S HN 0.566 nan 8.310 nan 0.000 0.485 47 W N 3.051 124.396 121.300 0.076 0.000 3.074 47 W HA 0.705 5.364 4.660 -0.001 0.000 0.332 47 W C -1.620 174.942 176.519 0.073 0.000 1.253 47 W CA -1.028 56.364 57.345 0.079 0.000 1.180 47 W CB 0.566 30.099 29.460 0.122 0.000 1.445 47 W HN 0.613 nan 8.180 nan 0.000 0.573 48 K N 1.858 122.335 120.400 0.128 0.000 2.213 48 K HA 0.327 4.647 4.320 -0.001 0.000 0.270 48 K C -1.303 175.365 176.600 0.113 0.000 1.002 48 K CA -0.288 56.006 56.287 0.013 0.000 0.868 48 K CB 1.119 33.632 32.500 0.021 0.000 1.093 48 K HN 0.450 nan 8.250 nan 0.000 0.454 49 D N 3.910 124.332 120.400 0.036 0.000 2.408 49 D HA 0.228 4.867 4.640 -0.001 0.000 0.261 49 D C 0.443 176.759 176.300 0.027 0.000 1.190 49 D CA -0.364 53.691 54.000 0.092 0.000 0.910 49 D CB 0.755 41.681 40.800 0.211 0.000 1.097 49 D HN 0.620 nan 8.370 nan 0.000 0.522 50 R N 1.626 122.136 120.500 0.016 0.000 2.139 50 R HA -0.081 4.258 4.340 -0.001 0.000 0.243 50 R C 1.707 178.021 176.300 0.023 0.000 1.145 50 R CA 1.211 57.316 56.100 0.009 0.000 0.976 50 R CB 0.192 30.491 30.300 -0.001 0.000 0.866 50 R HN 0.371 nan 8.270 nan 0.000 0.449 51 R N -0.008 120.504 120.500 0.021 0.000 2.261 51 R HA -0.141 4.199 4.340 -0.001 0.000 0.236 51 R C 1.560 177.893 176.300 0.055 0.000 1.141 51 R CA 0.933 57.051 56.100 0.030 0.000 1.001 51 R CB -0.125 30.186 30.300 0.017 0.000 0.866 51 R HN 0.284 nan 8.270 nan 0.000 0.468 52 L N -0.377 120.882 121.223 0.060 0.000 2.638 52 L HA 0.264 4.604 4.340 -0.001 0.000 0.232 52 L C 0.884 177.881 176.870 0.213 0.000 1.099 52 L CA -0.525 54.375 54.840 0.101 0.000 0.883 52 L CB 0.100 42.163 42.059 0.006 0.000 1.136 52 L HN 0.030 nan 8.230 nan 0.000 0.492 53 A N 1.212 124.117 122.820 0.142 0.000 2.507 53 A HA 0.337 4.657 4.320 -0.001 0.000 0.235 53 A C -0.330 177.394 177.584 0.233 0.000 1.070 53 A CA 0.329 52.435 52.037 0.115 0.000 0.768 53 A CB -0.130 18.874 19.000 0.007 0.000 1.011 53 A HN 0.309 nan 8.150 nan 0.000 0.502 54 F N -1.162 118.802 119.950 0.022 0.000 2.745 54 F HA 0.571 5.098 4.527 -0.000 0.000 0.316 54 F C -0.781 175.027 175.800 0.013 0.000 1.155 54 F CA -1.318 56.695 58.000 0.023 0.000 0.937 54 F CB 1.151 40.172 39.000 0.034 0.000 1.361 54 F HN 0.470 nan 8.300 nan 0.000 0.472 55 D N 2.438 122.954 120.400 0.193 0.000 2.277 55 D HA 0.284 4.923 4.640 -0.001 0.000 0.249 55 D C -1.880 174.499 176.300 0.133 0.000 1.134 55 D CA -1.881 52.165 54.000 0.076 0.000 0.863 55 D CB 2.183 43.032 40.800 0.082 0.000 1.143 55 D HN 0.298 nan 8.370 nan 0.000 0.458 56 P HA -0.078 nan 4.420 nan 0.000 0.217 56 P C 1.668 179.013 177.300 0.075 0.000 1.154 56 P CA 0.304 63.436 63.100 0.053 0.000 0.841 56 P CB 0.465 32.138 31.700 -0.045 0.000 0.790 57 V N 0.981 120.919 119.914 0.040 0.000 2.270 57 V HA -0.180 3.940 4.120 -0.001 0.000 0.245 57 V C 2.802 178.922 176.094 0.044 0.000 1.043 57 V CA 1.888 64.207 62.300 0.033 0.000 1.014 57 V CB -1.087 30.746 31.823 0.017 0.000 0.645 57 V HN 0.024 nan 8.190 nan 0.000 0.447 58 R N 0.001 120.531 120.500 0.051 0.000 2.075 58 R HA -0.074 4.265 4.340 -0.001 0.000 0.232 58 R C 2.454 178.791 176.300 0.061 0.000 1.126 58 R CA 1.564 57.694 56.100 0.050 0.000 0.963 58 R CB -0.407 29.922 30.300 0.048 0.000 0.858 58 R HN 0.445 nan 8.270 nan 0.000 0.435 59 S N -0.697 115.065 115.700 0.103 0.000 2.481 59 S HA 0.019 4.489 4.470 -0.001 0.000 0.231 59 S C 1.547 176.181 174.600 0.058 0.000 0.996 59 S CA 0.864 59.120 58.200 0.092 0.000 0.942 59 S CB 0.286 63.589 63.200 0.172 0.000 0.768 59 S HN 0.682 nan 8.310 nan 0.000 0.520 60 G N 0.971 109.812 108.800 0.067 0.000 2.480 60 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.246 60 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.246 60 G C 0.418 175.348 174.900 0.051 0.000 1.073 60 G CA 0.596 45.722 45.100 0.044 0.000 0.643 60 G HN 1.083 nan 8.290 nan 0.000 0.525 61 V N -1.654 118.296 119.914 0.061 0.000 2.546 61 V HA 0.770 4.890 4.120 -0.001 0.000 0.284 61 V C 1.272 177.483 176.094 0.195 0.000 1.050 61 V CA 0.414 62.752 62.300 0.062 0.000 0.981 61 V CB 1.580 33.379 31.823 -0.039 0.000 0.990 61 V HN 0.344 nan 8.190 nan 0.000 0.474 62 R N 2.699 123.297 120.500 0.164 0.000 2.265 62 R HA 0.464 4.803 4.340 -0.001 0.000 0.194 62 R C -0.297 176.180 176.300 0.294 0.000 0.931 62 R CA 0.309 56.528 56.100 0.199 0.000 1.032 62 R CB 0.671 31.024 30.300 0.089 0.000 0.980 62 R HN 0.673 nan 8.270 nan 0.000 0.497 63 V N 1.046 121.101 119.914 0.234 0.000 2.888 63 V HA 0.319 4.438 4.120 -0.001 0.000 0.309 63 V C -1.190 174.925 176.094 0.035 0.000 1.114 63 V CA -0.914 61.514 62.300 0.213 0.000 0.940 63 V CB 2.371 34.259 31.823 0.108 0.000 1.021 63 V HN 0.061 nan 8.190 nan 0.000 0.426 64 K N 1.691 122.082 120.400 -0.015 0.000 2.259 64 K HA 0.716 5.036 4.320 -0.001 0.000 0.252 64 K C -0.702 175.845 176.600 -0.089 0.000 0.936 64 K CA -0.598 55.572 56.287 -0.194 0.000 0.810 64 K CB 2.246 34.517 32.500 -0.382 0.000 1.143 64 K HN 0.646 nan 8.250 nan 0.000 0.427 65 T N 1.469 115.894 114.554 -0.215 0.000 2.929 65 T HA 0.511 4.860 4.350 -0.001 0.000 0.284 65 T C -1.298 173.217 174.700 -0.309 0.000 1.014 65 T CA -0.357 61.666 62.100 -0.129 0.000 1.051 65 T CB 0.381 69.188 68.868 -0.101 0.000 1.028 65 T HN 0.299 nan 8.240 nan 0.000 0.485 66 Y N 0.366 120.672 120.300 0.010 0.000 2.534 66 Y HA 0.362 4.912 4.550 -0.000 0.000 0.345 66 Y C 0.173 176.101 175.900 0.047 0.000 1.031 66 Y CA -1.160 56.959 58.100 0.032 0.000 1.022 66 Y CB 1.552 40.047 38.460 0.059 0.000 1.292 66 Y HN 0.426 nan 8.280 nan 0.000 0.459 67 E N 3.608 123.939 120.200 0.218 0.000 2.283 67 E HA 0.192 4.542 4.350 -0.001 0.000 0.278 67 E C -1.860 174.845 176.600 0.175 0.000 1.027 67 E CA -1.815 54.675 56.400 0.151 0.000 0.843 67 E CB 1.353 31.114 29.700 0.101 0.000 1.062 67 E HN 0.370 nan 8.360 nan 0.000 0.401 68 P HA -0.284 nan 4.420 nan 0.000 0.219 68 P C 1.069 178.435 177.300 0.110 0.000 1.161 68 P CA 1.710 64.903 63.100 0.156 0.000 0.909 68 P CB 0.214 31.999 31.700 0.142 0.000 0.793 69 E N -0.230 120.025 120.200 0.092 0.000 2.204 69 E HA -0.147 4.202 4.350 -0.001 0.000 0.195 69 E C 1.955 178.610 176.600 0.091 0.000 0.990 69 E CA 1.605 58.049 56.400 0.073 0.000 0.821 69 E CB -1.330 28.407 29.700 0.062 0.000 0.750 69 E HN 0.243 nan 8.360 nan 0.000 0.477 70 A N 2.060 124.958 122.820 0.129 0.000 1.969 70 A HA 0.090 4.410 4.320 -0.001 0.000 0.218 70 A C 1.736 179.394 177.584 0.123 0.000 1.169 70 A CA 1.170 53.304 52.037 0.161 0.000 0.635 70 A CB -0.570 18.596 19.000 0.275 0.000 0.810 70 A HN 0.447 nan 8.150 nan 0.000 0.445 71 I N -7.238 113.388 120.570 0.095 0.000 2.957 71 I HA 0.651 4.820 4.170 -0.001 0.000 0.310 71 I C -0.458 175.745 176.117 0.144 0.000 1.063 71 I CA -1.424 59.918 61.300 0.070 0.000 1.033 71 I CB 1.343 39.295 38.000 -0.079 0.000 1.230 71 I HN 0.215 nan 8.210 nan 0.000 0.447 72 W N 5.359 126.683 121.300 0.041 0.000 2.356 72 W HA 0.633 5.292 4.660 -0.001 0.000 0.311 72 W C -1.351 175.175 176.519 0.011 0.000 1.328 72 W CA -0.200 57.151 57.345 0.011 0.000 1.251 72 W CB 0.553 30.011 29.460 -0.003 0.000 1.280 72 W HN 0.346 nan 8.180 nan 0.000 0.524 73 I N 9.739 129.767 120.570 -0.903 0.000 2.465 73 I HA 0.305 4.475 4.170 -0.001 0.000 0.291 73 I C -1.648 173.403 176.117 -1.777 0.000 1.014 73 I CA -2.452 58.178 61.300 -1.116 0.000 1.093 73 I CB 1.750 39.414 38.000 -0.560 0.000 1.267 73 I HN 0.268 nan 8.210 nan 0.000 0.431 74 P HA 0.087 nan 4.420 nan 0.000 0.271 74 P C -0.792 176.023 177.300 -0.808 0.000 1.216 74 P CA -0.205 62.084 63.100 -1.351 0.000 0.776 74 P CB 0.557 31.682 31.700 -0.958 0.000 0.881 75 E N 2.436 122.311 120.200 -0.542 0.000 1.865 75 E HA 0.171 4.520 4.350 -0.001 0.000 0.269 75 E C -0.078 176.337 176.600 -0.308 0.000 1.177 75 E CA -0.279 55.901 56.400 -0.368 0.000 0.932 75 E CB -0.052 29.498 29.700 -0.249 0.000 1.066 75 E HN 0.298 nan 8.360 nan 0.000 0.405 76 I N 3.417 123.780 120.570 -0.345 0.000 2.342 76 I HA 0.299 4.469 4.170 -0.001 0.000 0.291 76 I C 0.574 176.488 176.117 -0.338 0.000 1.010 76 I CA -0.183 60.920 61.300 -0.329 0.000 1.308 76 I CB 0.849 38.636 38.000 -0.355 0.000 1.400 76 I HN 0.353 nan 8.210 nan 0.000 0.488 77 R N 4.453 124.761 120.500 -0.321 0.000 2.888 77 R HA 0.635 4.975 4.340 -0.001 0.000 0.266 77 R C -1.359 174.728 176.300 -0.354 0.000 1.020 77 R CA -0.762 55.179 56.100 -0.266 0.000 0.963 77 R CB 2.012 32.249 30.300 -0.106 0.000 1.197 77 R HN 0.204 nan 8.270 nan 0.000 0.481 78 F N 0.053 119.964 119.950 -0.064 0.000 2.421 78 F HA 0.222 4.748 4.527 -0.001 0.000 0.337 78 F C 1.325 177.143 175.800 0.030 0.000 1.105 78 F CA -0.612 57.374 58.000 -0.022 0.000 1.049 78 F CB 1.493 40.449 39.000 -0.074 0.000 1.139 78 F HN 0.199 nan 8.300 nan 0.000 0.479 79 V N 1.290 121.367 119.914 0.273 0.000 2.273 79 V HA -0.204 3.915 4.120 -0.001 0.000 0.242 79 V C 1.418 177.620 176.094 0.181 0.000 1.035 79 V CA 1.336 63.751 62.300 0.193 0.000 1.013 79 V CB -0.433 31.491 31.823 0.169 0.000 0.652 79 V HN 0.810 nan 8.190 nan 0.000 0.452 80 N N 2.164 121.012 118.700 0.246 0.000 3.091 80 N HA 0.100 4.839 4.740 -0.001 0.000 0.301 80 N C -0.401 175.151 175.510 0.069 0.000 1.325 80 N CA 0.136 53.291 53.050 0.175 0.000 1.143 80 N CB 0.164 38.810 38.487 0.266 0.000 1.450 80 N HN 0.462 nan 8.380 nan 0.000 0.542 81 V N -3.456 116.487 119.914 0.049 0.000 2.815 81 V HA 0.416 4.535 4.120 -0.001 0.000 0.314 81 V C 1.050 177.132 176.094 -0.020 0.000 1.064 81 V CA -0.902 61.380 62.300 -0.031 0.000 0.952 81 V CB 2.211 34.003 31.823 -0.051 0.000 1.020 81 V HN 0.008 nan 8.190 nan 0.000 0.439 82 E N 2.107 122.276 120.200 -0.051 0.000 2.015 82 E HA -0.030 4.319 4.350 -0.001 0.000 0.191 82 E C -0.069 176.521 176.600 -0.017 0.000 0.991 82 E CA 1.512 57.892 56.400 -0.034 0.000 0.802 82 E CB 0.106 29.775 29.700 -0.051 0.000 0.759 82 E HN 0.870 nan 8.360 nan 0.000 0.447 83 N N -1.115 117.572 118.700 -0.022 0.000 2.405 83 N HA 0.385 5.124 4.740 -0.001 0.000 0.285 83 N C -1.256 174.257 175.510 0.004 0.000 1.262 83 N CA -0.385 52.662 53.050 -0.005 0.000 0.773 83 N CB 1.638 40.121 38.487 -0.005 0.000 1.490 83 N HN 0.080 nan 8.380 nan 0.000 0.486 84 A N 0.916 123.749 122.820 0.022 0.000 2.566 84 A HA 0.114 4.433 4.320 -0.001 0.000 0.245 84 A C 0.402 178.014 177.584 0.047 0.000 1.056 84 A CA -0.011 52.053 52.037 0.043 0.000 0.757 84 A CB -0.370 18.652 19.000 0.037 0.000 0.979 84 A HN 0.768 nan 8.150 nan 0.000 0.508 85 R N 2.393 122.936 120.500 0.070 0.000 2.678 85 R HA 0.070 4.409 4.340 -0.001 0.000 0.264 85 R C -1.350 175.019 176.300 0.115 0.000 0.995 85 R CA 0.194 56.346 56.100 0.087 0.000 1.098 85 R CB 0.159 30.522 30.300 0.105 0.000 0.949 85 R HN 0.536 nan 8.270 nan 0.000 0.422 86 D N 1.504 121.981 120.400 0.128 0.000 2.380 86 D HA 0.321 4.960 4.640 -0.001 0.000 0.230 86 D C -0.553 175.849 176.300 0.169 0.000 1.154 86 D CA 0.064 54.132 54.000 0.113 0.000 0.859 86 D CB 1.487 42.333 40.800 0.076 0.000 1.045 86 D HN 0.677 nan 8.370 nan 0.000 0.495 87 A N 2.503 125.421 122.820 0.165 0.000 2.350 87 A HA 0.557 4.876 4.320 -0.001 0.000 0.324 87 A C -0.694 176.979 177.584 0.149 0.000 1.118 87 A CA -0.778 51.381 52.037 0.203 0.000 0.783 87 A CB 1.275 20.412 19.000 0.229 0.000 1.236 87 A HN 0.239 nan 8.150 nan 0.000 0.457 88 D N 1.286 121.775 120.400 0.148 0.000 2.481 88 D HA 0.403 5.043 4.640 -0.001 0.000 0.246 88 D C -0.628 175.729 176.300 0.094 0.000 1.109 88 D CA -0.063 54.000 54.000 0.105 0.000 0.845 88 D CB 1.880 42.732 40.800 0.087 0.000 1.160 88 D HN 0.185 nan 8.370 nan 0.000 0.534 89 V N 3.461 123.412 119.914 0.062 0.000 2.446 89 V HA 0.013 4.133 4.120 -0.001 0.000 0.276 89 V C 1.533 177.606 176.094 -0.036 0.000 1.030 89 V CA -0.037 62.245 62.300 -0.029 0.000 1.033 89 V CB 1.182 33.009 31.823 0.006 0.000 0.993 89 V HN 0.422 nan 8.190 nan 0.000 0.477 90 V N 3.781 123.648 119.914 -0.078 0.000 2.379 90 V HA 0.056 4.175 4.120 -0.001 0.000 0.243 90 V C 0.609 176.656 176.094 -0.079 0.000 1.035 90 V CA 1.674 63.951 62.300 -0.039 0.000 1.035 90 V CB -0.116 31.699 31.823 -0.013 0.000 0.673 90 V HN 1.087 nan 8.190 nan 0.000 0.457 91 D N -2.243 118.068 120.400 -0.148 0.000 2.706 91 D HA 0.405 5.045 4.640 -0.001 0.000 0.227 91 D C -1.495 174.743 176.300 -0.104 0.000 1.233 91 D CA -0.453 53.486 54.000 -0.102 0.000 0.768 91 D CB 1.387 42.132 40.800 -0.091 0.000 1.490 91 D HN 0.072 nan 8.370 nan 0.000 0.458 92 I N 2.226 122.798 120.570 0.003 0.000 2.468 92 I HA 0.394 4.563 4.170 -0.001 0.000 0.284 92 I C -0.716 175.459 176.117 0.097 0.000 1.038 92 I CA -0.513 60.842 61.300 0.091 0.000 1.083 92 I CB 1.929 40.051 38.000 0.204 0.000 1.223 92 I HN 0.203 nan 8.210 nan 0.000 0.443 93 S N 4.746 120.483 115.700 0.061 0.000 2.502 93 S HA 0.623 5.092 4.470 -0.001 0.000 0.304 93 S C -0.490 174.155 174.600 0.074 0.000 1.097 93 S CA -0.534 57.706 58.200 0.066 0.000 1.045 93 S CB 2.161 65.374 63.200 0.022 0.000 1.019 93 S HN 0.256 nan 8.310 nan 0.000 0.481 94 V N 3.967 123.980 119.914 0.164 0.000 2.384 94 V HA 0.496 4.616 4.120 -0.001 0.000 0.287 94 V C 0.381 176.647 176.094 0.287 0.000 1.020 94 V CA -0.677 61.737 62.300 0.191 0.000 0.850 94 V CB 1.582 33.586 31.823 0.301 0.000 0.987 94 V HN 0.966 nan 8.190 nan 0.000 0.436 95 S N 5.313 121.104 115.700 0.151 0.000 2.652 95 S HA 0.439 4.908 4.470 -0.001 0.000 0.270 95 S C -1.811 172.706 174.600 -0.139 0.000 1.243 95 S CA -1.275 56.973 58.200 0.080 0.000 0.999 95 S CB 1.380 64.568 63.200 -0.021 0.000 0.973 95 S HN 0.485 nan 8.310 nan 0.000 0.544 96 P HA -0.137 nan 4.420 nan 0.000 0.218 96 P C 0.862 177.819 177.300 -0.571 0.000 1.146 96 P CA 1.404 63.778 63.100 -1.210 0.000 0.813 96 P CB -0.149 31.037 31.700 -0.857 0.000 0.778 97 D N -1.951 118.278 120.400 -0.285 0.000 2.349 97 D HA 0.030 4.669 4.640 -0.001 0.000 0.224 97 D C 1.227 177.471 176.300 -0.094 0.000 1.029 97 D CA 0.802 54.708 54.000 -0.158 0.000 0.879 97 D CB -0.601 40.132 40.800 -0.113 0.000 0.906 97 D HN 0.227 nan 8.370 nan 0.000 0.528 98 G N 0.182 108.938 108.800 -0.073 0.000 2.131 98 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.223 98 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.223 98 G C 0.187 175.033 174.900 -0.090 0.000 0.990 98 G CA 0.149 45.232 45.100 -0.028 0.000 0.671 98 G HN 0.391 nan 8.290 nan 0.000 0.521 99 T N 1.104 115.594 114.554 -0.106 0.000 2.794 99 T HA 0.487 4.837 4.350 -0.001 0.000 0.296 99 T C 0.637 175.192 174.700 -0.241 0.000 0.949 99 T CA -0.017 61.983 62.100 -0.167 0.000 1.101 99 T CB 1.803 70.608 68.868 -0.106 0.000 0.905 99 T HN 0.469 nan 8.240 nan 0.000 0.516 100 V N 5.057 124.664 119.914 -0.511 0.000 2.481 100 V HA 0.376 4.495 4.120 -0.001 0.000 0.286 100 V C 0.161 175.955 176.094 -0.501 0.000 1.042 100 V CA -0.743 61.174 62.300 -0.639 0.000 0.928 100 V CB 1.535 32.608 31.823 -1.248 0.000 0.986 100 V HN 0.774 nan 8.190 nan 0.000 0.462 101 Q N 3.347 123.009 119.800 -0.231 0.000 2.401 101 Q HA 0.358 4.697 4.340 -0.001 0.000 0.260 101 Q C -1.575 174.446 176.000 0.033 0.000 1.034 101 Q CA -0.467 55.292 55.803 -0.073 0.000 0.737 101 Q CB 2.292 31.005 28.738 -0.042 0.000 1.227 101 Q HN 0.805 nan 8.270 nan 0.000 0.488 102 Y N 3.018 123.326 120.300 0.015 0.000 2.323 102 Y HA 0.557 5.106 4.550 -0.001 0.000 0.331 102 Y C -1.471 174.483 175.900 0.089 0.000 1.092 102 Y CA -0.822 57.348 58.100 0.117 0.000 1.150 102 Y CB 0.854 39.505 38.460 0.318 0.000 1.200 102 Y HN 0.554 nan 8.280 nan 0.000 0.472 103 L N 6.480 127.400 121.223 -0.505 0.000 2.470 103 L HA 0.463 4.802 4.340 -0.001 0.000 0.268 103 L C -1.637 174.942 176.870 -0.485 0.000 0.964 103 L CA -0.301 54.318 54.840 -0.369 0.000 0.839 103 L CB 1.992 43.870 42.059 -0.300 0.000 1.276 103 L HN 0.816 nan 8.230 nan 0.000 0.403 104 E N 3.563 123.672 120.200 -0.152 0.000 2.343 104 E HA 0.609 4.958 4.350 -0.001 0.000 0.270 104 E C -1.272 175.557 176.600 0.381 0.000 0.895 104 E CA -1.108 55.332 56.400 0.067 0.000 0.767 104 E CB 2.025 31.824 29.700 0.165 0.000 1.248 104 E HN 0.501 nan 8.360 nan 0.000 0.440 105 R N 2.169 122.876 120.500 0.345 0.000 2.338 105 R HA 0.457 4.796 4.340 -0.001 0.000 0.317 105 R C -1.333 175.101 176.300 0.224 0.000 0.968 105 R CA -0.598 55.669 56.100 0.278 0.000 0.849 105 R CB 0.655 31.035 30.300 0.134 0.000 1.128 105 R HN 0.614 nan 8.270 nan 0.000 0.448 106 F N 0.688 120.692 119.950 0.090 0.000 2.631 106 F HA 0.736 5.263 4.527 -0.001 0.000 0.328 106 F C -1.145 174.646 175.800 -0.015 0.000 1.067 106 F CA -0.971 57.064 58.000 0.058 0.000 0.969 106 F CB 1.872 40.944 39.000 0.119 0.000 1.332 106 F HN 0.377 nan 8.300 nan 0.000 0.490 107 S N 1.167 116.889 115.700 0.037 0.000 2.575 107 S HA 0.947 5.417 4.470 -0.001 0.000 0.278 107 S C -1.119 173.513 174.600 0.052 0.000 1.139 107 S CA -0.244 57.914 58.200 -0.070 0.000 0.954 107 S CB 1.190 64.374 63.200 -0.028 0.000 1.054 107 S HN 1.707 nan 8.310 nan 0.000 0.483 108 A N 2.096 124.874 122.820 -0.070 0.000 2.606 108 A HA 0.826 5.146 4.320 -0.001 0.000 0.293 108 A C -0.974 176.432 177.584 -0.297 0.000 1.082 108 A CA -0.930 51.016 52.037 -0.152 0.000 0.685 108 A CB 1.566 20.424 19.000 -0.237 0.000 1.284 108 A HN 0.852 nan 8.150 nan 0.000 0.408 109 R N 1.409 121.745 120.500 -0.273 0.000 2.239 109 R HA 0.539 4.878 4.340 -0.001 0.000 0.332 109 R C -1.269 174.815 176.300 -0.361 0.000 0.988 109 R CA -0.241 55.661 56.100 -0.330 0.000 0.859 109 R CB 0.713 30.890 30.300 -0.205 0.000 1.148 109 R HN 0.550 nan 8.270 nan 0.000 0.482 110 V N 5.870 125.420 119.914 -0.606 0.000 2.498 110 V HA 0.208 4.328 4.120 -0.001 0.000 0.279 110 V C -0.010 175.882 176.094 -0.336 0.000 1.048 110 V CA -0.799 61.155 62.300 -0.577 0.000 0.967 110 V CB 1.304 32.493 31.823 -1.057 0.000 0.988 110 V HN 0.576 nan 8.190 nan 0.000 0.473 111 L N 4.613 125.773 121.223 -0.105 0.000 2.255 111 L HA 0.674 5.013 4.340 -0.001 0.000 0.289 111 L C 0.044 176.984 176.870 0.117 0.000 1.046 111 L CA 0.789 55.637 54.840 0.015 0.000 0.816 111 L CB 1.237 43.312 42.059 0.027 0.000 1.197 111 L HN 0.681 nan 8.230 nan 0.000 0.427 112 S N 6.944 122.751 115.700 0.179 0.000 2.733 112 S HA 0.642 5.112 4.470 -0.001 0.000 0.294 112 S C -2.733 171.974 174.600 0.179 0.000 1.149 112 S CA -1.176 57.165 58.200 0.234 0.000 1.034 112 S CB 1.189 64.592 63.200 0.338 0.000 1.015 112 S HN 0.566 nan 8.310 nan 0.000 0.486 113 P HA 0.257 nan 4.420 nan 0.000 0.269 113 P C -1.020 176.337 177.300 0.094 0.000 1.215 113 P CA -0.315 62.872 63.100 0.145 0.000 0.780 113 P CB 0.529 32.313 31.700 0.139 0.000 0.898 114 L N 1.326 122.585 121.223 0.061 0.000 2.342 114 L HA 0.437 4.777 4.340 -0.001 0.000 0.271 114 L C 0.380 177.143 176.870 -0.178 0.000 1.008 114 L CA -0.780 53.961 54.840 -0.164 0.000 0.818 114 L CB 1.633 43.431 42.059 -0.434 0.000 1.296 114 L HN 0.243 nan 8.230 nan 0.000 0.427 115 D N 1.156 121.435 120.400 -0.201 0.000 2.428 115 D HA 0.222 4.862 4.640 -0.001 0.000 0.221 115 D C 0.236 176.484 176.300 -0.087 0.000 1.123 115 D CA -0.203 53.749 54.000 -0.080 0.000 0.869 115 D CB 0.702 41.449 40.800 -0.089 0.000 1.032 115 D HN 0.257 nan 8.370 nan 0.000 0.506 116 F N 2.063 122.235 119.950 0.370 0.000 2.811 116 F HA 0.170 4.697 4.527 -0.001 0.000 0.301 116 F C 2.275 178.318 175.800 0.404 0.000 1.151 116 F CA -0.039 58.183 58.000 0.371 0.000 1.412 116 F CB 0.032 39.181 39.000 0.250 0.000 1.113 116 F HN 0.258 nan 8.300 nan 0.000 0.579 117 R N 0.408 121.159 120.500 0.420 0.000 2.119 117 R HA -0.159 4.180 4.340 -0.001 0.000 0.246 117 R C 1.501 178.002 176.300 0.334 0.000 1.146 117 R CA 1.569 57.880 56.100 0.351 0.000 0.962 117 R CB -0.190 30.139 30.300 0.048 0.000 0.863 117 R HN 0.221 nan 8.270 nan 0.000 0.442 118 R N -0.879 119.738 120.500 0.196 0.000 2.466 118 R HA 0.065 4.405 4.340 -0.001 0.000 0.279 118 R C -0.523 175.971 176.300 0.324 0.000 0.976 118 R CA -0.376 55.794 56.100 0.118 0.000 1.081 118 R CB 0.269 30.520 30.300 -0.082 0.000 1.215 118 R HN 0.155 nan 8.270 nan 0.000 0.546 119 Y N 3.496 123.919 120.300 0.206 0.000 2.811 119 Y HA -0.018 4.532 4.550 -0.001 0.000 0.334 119 Y C -1.580 174.313 175.900 -0.012 0.000 1.247 119 Y CA -1.466 56.689 58.100 0.091 0.000 1.526 119 Y CB 0.811 39.398 38.460 0.212 0.000 1.284 119 Y HN -0.000 nan 8.280 nan 0.000 0.586 120 P HA 0.051 nan 4.420 nan 0.000 0.258 120 P C -0.363 176.324 177.300 -1.021 0.000 1.416 120 P CA 0.502 62.635 63.100 -1.611 0.000 0.927 120 P CB -0.307 29.903 31.700 -2.484 0.000 1.444 121 F N 0.787 120.637 119.950 -0.166 0.000 2.660 121 F HA 0.131 4.658 4.527 -0.001 0.000 0.297 121 F C 1.173 177.018 175.800 0.074 0.000 1.132 121 F CA -0.892 57.063 58.000 -0.075 0.000 1.372 121 F CB -0.375 38.541 39.000 -0.140 0.000 1.003 121 F HN -0.046 nan 8.300 nan 0.000 0.524 122 D N -0.564 119.918 120.400 0.136 0.000 2.354 122 D HA 0.272 4.912 4.640 -0.001 0.000 0.247 122 D C -0.234 176.176 176.300 0.184 0.000 1.138 122 D CA -0.147 53.953 54.000 0.166 0.000 0.958 122 D CB 1.775 42.674 40.800 0.165 0.000 1.144 122 D HN -0.092 nan 8.370 nan 0.000 0.458 123 S N -0.075 115.738 115.700 0.188 0.000 2.566 123 S HA 0.417 4.887 4.470 -0.001 0.000 0.298 123 S C -0.673 174.015 174.600 0.147 0.000 1.083 123 S CA -0.789 57.536 58.200 0.208 0.000 0.978 123 S CB 1.948 65.232 63.200 0.140 0.000 1.073 123 S HN 0.397 nan 8.310 nan 0.000 0.491 124 Q N 0.786 120.647 119.800 0.102 0.000 2.495 124 Q HA 0.536 4.875 4.340 -0.001 0.000 0.287 124 Q C -1.261 174.675 176.000 -0.106 0.000 1.078 124 Q CA -0.656 55.123 55.803 -0.040 0.000 0.793 124 Q CB 2.030 30.669 28.738 -0.165 0.000 1.459 124 Q HN 0.597 nan 8.270 nan 0.000 0.422 125 T N 1.607 116.080 114.554 -0.135 0.000 2.934 125 T HA 0.486 4.835 4.350 -0.001 0.000 0.328 125 T C 0.115 174.602 174.700 -0.356 0.000 1.068 125 T CA -0.416 61.548 62.100 -0.226 0.000 1.018 125 T CB 0.120 68.891 68.868 -0.162 0.000 1.009 125 T HN 0.228 nan 8.240 nan 0.000 0.471 126 L N 3.920 124.899 121.223 -0.408 0.000 2.395 126 L HA 0.478 4.818 4.340 -0.001 0.000 0.269 126 L C 0.560 177.203 176.870 -0.378 0.000 1.133 126 L CA -0.746 53.879 54.840 -0.359 0.000 0.812 126 L CB 0.469 42.095 42.059 -0.722 0.000 1.125 126 L HN 0.517 nan 8.230 nan 0.000 0.452 127 H N 3.297 122.396 119.070 0.048 0.000 2.622 127 H HA 0.565 5.120 4.556 -0.001 0.000 0.363 127 H C -0.800 174.519 175.328 -0.015 0.000 1.151 127 H CA -0.587 55.402 56.048 -0.099 0.000 1.184 127 H CB 2.772 32.279 29.762 -0.424 0.000 1.643 127 H HN 0.402 nan 8.280 nan 0.000 0.531 128 I N 3.170 123.788 120.570 0.081 0.000 2.468 128 I HA 0.117 4.287 4.170 -0.001 0.000 0.284 128 I C -1.133 175.088 176.117 0.174 0.000 1.038 128 I CA -0.582 60.842 61.300 0.207 0.000 1.083 128 I CB 0.984 39.194 38.000 0.350 0.000 1.223 128 I HN 0.365 nan 8.210 nan 0.000 0.443 129 Y N 6.355 126.878 120.300 0.373 0.000 2.385 129 Y HA 0.442 4.991 4.550 -0.001 0.000 0.341 129 Y C 0.132 176.165 175.900 0.221 0.000 0.965 129 Y CA -0.518 57.753 58.100 0.284 0.000 1.180 129 Y CB 0.913 39.486 38.460 0.189 0.000 1.139 129 Y HN 0.341 nan 8.280 nan 0.000 0.502 130 L N 5.224 126.626 121.223 0.298 0.000 2.350 130 L HA 0.497 4.836 4.340 -0.001 0.000 0.275 130 L C -0.345 176.548 176.870 0.039 0.000 1.099 130 L CA -0.453 54.391 54.840 0.006 0.000 0.808 130 L CB 1.342 43.408 42.059 0.012 0.000 1.149 130 L HN 0.633 nan 8.230 nan 0.000 0.442 131 I N 2.546 123.070 120.570 -0.076 0.000 2.769 131 I HA 0.533 4.702 4.170 -0.001 0.000 0.298 131 I C -1.470 174.579 176.117 -0.112 0.000 1.128 131 I CA -0.597 60.678 61.300 -0.042 0.000 1.031 131 I CB 2.694 40.706 38.000 0.019 0.000 1.235 131 I HN 0.246 nan 8.210 nan 0.000 0.423 132 V N 6.940 126.789 119.914 -0.108 0.000 2.668 132 V HA 0.521 4.641 4.120 -0.001 0.000 0.304 132 V C -0.830 175.186 176.094 -0.131 0.000 1.071 132 V CA -0.517 61.706 62.300 -0.129 0.000 0.894 132 V CB 1.972 33.716 31.823 -0.132 0.000 1.008 132 V HN 0.788 nan 8.190 nan 0.000 0.425 133 R N 4.546 124.976 120.500 -0.116 0.000 2.265 133 R HA 0.561 4.900 4.340 -0.001 0.000 0.319 133 R C -0.150 176.102 176.300 -0.081 0.000 1.006 133 R CA -0.227 55.807 56.100 -0.110 0.000 0.880 133 R CB 1.224 31.472 30.300 -0.086 0.000 1.077 133 R HN 0.730 nan 8.270 nan 0.000 0.454 134 S N 3.308 118.956 115.700 -0.087 0.000 2.549 134 S HA 0.093 4.562 4.470 -0.001 0.000 0.283 134 S C 0.411 174.988 174.600 -0.039 0.000 1.320 134 S CA -0.694 57.469 58.200 -0.061 0.000 1.058 134 S CB 0.893 64.049 63.200 -0.075 0.000 0.882 134 S HN 0.497 nan 8.310 nan 0.000 0.498 135 V N 1.123 121.025 119.914 -0.020 0.000 3.214 135 V HA 0.329 4.449 4.120 -0.001 0.000 0.306 135 V C 1.151 177.225 176.094 -0.034 0.000 1.078 135 V CA -0.419 61.872 62.300 -0.014 0.000 1.077 135 V CB 0.513 32.341 31.823 0.009 0.000 1.121 135 V HN 0.792 nan 8.190 nan 0.000 0.468 136 D N 0.848 121.230 120.400 -0.031 0.000 2.117 136 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 136 D C 2.032 178.304 176.300 -0.047 0.000 0.982 136 D CA 2.043 56.022 54.000 -0.035 0.000 0.828 136 D CB -0.136 40.647 40.800 -0.028 0.000 0.967 136 D HN 0.952 nan 8.370 nan 0.000 0.464 137 T N -1.764 112.753 114.554 -0.061 0.000 2.833 137 T HA -0.161 4.189 4.350 -0.001 0.000 0.269 137 T C 1.129 175.777 174.700 -0.086 0.000 1.054 137 T CA 0.911 62.964 62.100 -0.078 0.000 1.135 137 T CB -0.299 68.508 68.868 -0.102 0.000 0.869 137 T HN 0.380 nan 8.240 nan 0.000 0.466 138 R N -0.415 120.031 120.500 -0.090 0.000 2.690 138 R HA 0.437 4.776 4.340 -0.001 0.000 0.269 138 R C -2.172 174.087 176.300 -0.069 0.000 1.037 138 R CA -1.008 55.041 56.100 -0.084 0.000 0.877 138 R CB 0.627 30.864 30.300 -0.105 0.000 1.255 138 R HN -0.158 nan 8.270 nan 0.000 0.467 139 N N 1.285 119.951 118.700 -0.058 0.000 2.472 139 N HA 0.372 5.112 4.740 -0.001 0.000 0.277 139 N C -0.599 174.886 175.510 -0.043 0.000 1.081 139 N CA -0.246 52.773 53.050 -0.052 0.000 0.973 139 N CB 0.879 39.337 38.487 -0.049 0.000 1.105 139 N HN 0.419 nan 8.380 nan 0.000 0.470 140 I N 1.178 121.724 120.570 -0.040 0.000 2.377 140 I HA 0.369 4.539 4.170 -0.001 0.000 0.293 140 I C -0.249 175.846 176.117 -0.036 0.000 0.987 140 I CA -0.934 60.352 61.300 -0.023 0.000 1.185 140 I CB 1.571 39.570 38.000 -0.002 0.000 1.341 140 I HN -0.057 nan 8.210 nan 0.000 0.455 141 V N 7.008 126.913 119.914 -0.015 0.000 2.604 141 V HA 0.455 4.575 4.120 -0.001 0.000 0.305 141 V C 0.032 176.132 176.094 0.009 0.000 1.043 141 V CA -0.554 61.739 62.300 -0.012 0.000 0.888 141 V CB 2.396 34.215 31.823 -0.006 0.000 0.995 141 V HN 0.506 nan 8.190 nan 0.000 0.429 142 L N 4.068 125.296 121.223 0.009 0.000 2.399 142 L HA 0.894 5.234 4.340 -0.001 0.000 0.265 142 L C 0.249 177.147 176.870 0.046 0.000 1.089 142 L CA -0.214 54.646 54.840 0.033 0.000 0.802 142 L CB 1.578 43.659 42.059 0.037 0.000 1.180 142 L HN 0.770 nan 8.230 nan 0.000 0.454 143 A N 1.367 124.226 122.820 0.066 0.000 2.609 143 A HA 0.711 5.030 4.320 -0.001 0.000 0.291 143 A C -1.421 176.210 177.584 0.078 0.000 1.096 143 A CA -0.465 51.607 52.037 0.059 0.000 0.684 143 A CB 1.737 20.772 19.000 0.058 0.000 1.282 143 A HN 0.291 nan 8.150 nan 0.000 0.412 144 V N 1.875 121.818 119.914 0.048 0.000 2.370 144 V HA 0.378 4.498 4.120 -0.001 0.000 0.279 144 V C -0.667 175.469 176.094 0.069 0.000 1.029 144 V CA -0.309 62.023 62.300 0.054 0.000 0.870 144 V CB 1.471 33.262 31.823 -0.054 0.000 0.984 144 V HN 0.846 nan 8.190 nan 0.000 0.451 145 D N 4.437 124.904 120.400 0.111 0.000 2.456 145 D HA 0.272 4.911 4.640 -0.001 0.000 0.219 145 D C 1.055 177.418 176.300 0.104 0.000 1.126 145 D CA -0.226 53.832 54.000 0.097 0.000 0.890 145 D CB 1.030 41.895 40.800 0.107 0.000 1.025 145 D HN 0.439 nan 8.370 nan 0.000 0.511 146 L N 2.426 123.692 121.223 0.071 0.000 2.263 146 L HA -0.165 4.174 4.340 -0.001 0.000 0.216 146 L C 1.953 178.880 176.870 0.095 0.000 1.111 146 L CA 0.905 55.786 54.840 0.068 0.000 0.773 146 L CB -0.163 41.917 42.059 0.036 0.000 0.906 146 L HN 0.386 nan 8.230 nan 0.000 0.439 147 E N 0.501 120.754 120.200 0.089 0.000 2.268 147 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 147 E C 1.363 178.031 176.600 0.114 0.000 0.995 147 E CA 1.018 57.470 56.400 0.087 0.000 0.836 147 E CB 0.202 29.939 29.700 0.062 0.000 0.763 147 E HN 0.299 nan 8.360 nan 0.000 0.491 148 K N -0.574 119.914 120.400 0.146 0.000 2.455 148 K HA 0.218 4.538 4.320 -0.001 0.000 0.206 148 K C -1.127 175.654 176.600 0.302 0.000 1.027 148 K CA -0.175 56.223 56.287 0.186 0.000 1.113 148 K CB 1.597 34.187 32.500 0.150 0.000 0.850 148 K HN -0.123 nan 8.250 nan 0.000 0.503 149 V N 0.702 120.802 119.914 0.311 0.000 2.384 149 V HA 0.710 4.830 4.120 -0.001 0.000 0.287 149 V C 0.389 176.724 176.094 0.402 0.000 1.020 149 V CA -0.691 61.837 62.300 0.380 0.000 0.850 149 V CB 1.356 33.336 31.823 0.261 0.000 0.987 149 V HN 0.442 nan 8.190 nan 0.000 0.436 150 G N 4.358 113.481 108.800 0.540 0.000 2.428 150 G HA2 0.664 4.624 3.960 -0.001 0.000 0.305 150 G HA3 0.664 4.624 3.960 -0.001 0.000 0.305 150 G C -1.578 173.341 174.900 0.031 0.000 1.260 150 G CA -0.456 44.892 45.100 0.413 0.000 0.853 150 G HN 0.788 nan 8.290 nan 0.000 0.480 151 K N -0.555 119.614 120.400 -0.385 0.000 2.562 151 K HA 0.452 4.772 4.320 -0.001 0.000 0.267 151 K C -1.229 175.050 176.600 -0.535 0.000 0.938 151 K CA -0.786 55.090 56.287 -0.685 0.000 0.840 151 K CB 1.784 34.103 32.500 -0.301 0.000 1.390 151 K HN 0.774 nan 8.250 nan 0.000 0.428 152 N N 0.860 119.299 118.700 -0.434 0.000 2.467 152 N HA 0.033 4.773 4.740 -0.001 0.000 0.262 152 N C 0.099 175.607 175.510 -0.002 0.000 1.234 152 N CA 0.032 53.068 53.050 -0.024 0.000 0.952 152 N CB 0.550 39.112 38.487 0.125 0.000 1.158 152 N HN 0.530 nan 8.380 nan 0.000 0.463 153 D N 0.002 120.436 120.400 0.056 0.000 2.144 153 D HA -0.150 4.490 4.640 -0.001 0.000 0.199 153 D C 0.431 176.757 176.300 0.043 0.000 0.984 153 D CA 1.290 55.319 54.000 0.048 0.000 0.834 153 D CB -0.234 40.600 40.800 0.056 0.000 0.955 153 D HN 0.620 nan 8.370 nan 0.000 0.465 154 D N 0.581 121.009 120.400 0.047 0.000 2.310 154 D HA -0.048 4.591 4.640 -0.001 0.000 0.212 154 D C 0.483 176.865 176.300 0.137 0.000 0.965 154 D CA 0.064 54.103 54.000 0.064 0.000 0.879 154 D CB -0.005 40.826 40.800 0.051 0.000 0.921 154 D HN 0.030 nan 8.370 nan 0.000 0.510 155 V N 2.947 122.909 119.914 0.080 0.000 2.479 155 V HA -0.091 4.029 4.120 -0.001 0.000 0.284 155 V C 0.068 176.246 176.094 0.140 0.000 0.981 155 V CA 0.354 62.690 62.300 0.060 0.000 1.139 155 V CB -1.440 30.339 31.823 -0.073 0.000 0.947 155 V HN 0.020 nan 8.190 nan 0.000 0.468 156 F N 5.301 125.242 119.950 -0.015 0.000 2.520 156 F HA 0.810 5.336 4.527 -0.001 0.000 0.322 156 F C -1.086 174.737 175.800 0.039 0.000 1.103 156 F CA -2.009 55.999 58.000 0.013 0.000 0.926 156 F CB 1.588 40.596 39.000 0.013 0.000 1.154 156 F HN 0.257 nan 8.300 nan 0.000 0.453 157 L N 4.513 125.695 121.223 -0.069 0.000 2.345 157 L HA 0.466 4.806 4.340 -0.001 0.000 0.274 157 L C -0.219 176.721 176.870 0.116 0.000 0.999 157 L CA -0.032 54.734 54.840 -0.123 0.000 0.849 157 L CB 1.117 43.116 42.059 -0.101 0.000 1.220 157 L HN 0.866 nan 8.230 nan 0.000 0.422 158 T N 4.267 118.865 114.554 0.074 0.000 2.777 158 T HA 0.261 4.611 4.350 -0.001 0.000 0.273 158 T C 1.246 176.118 174.700 0.287 0.000 1.016 158 T CA 1.314 63.553 62.100 0.232 0.000 1.156 158 T CB -0.112 68.873 68.868 0.196 0.000 1.019 158 T HN 1.192 nan 8.240 nan 0.000 0.503 159 G N 2.221 111.132 108.800 0.185 0.000 2.168 159 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.257 159 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.257 159 G C -0.232 174.570 174.900 -0.163 0.000 0.997 159 G CA 0.065 45.181 45.100 0.026 0.000 0.708 159 G HN 0.715 nan 8.290 nan 0.000 0.520 160 W N -0.598 120.737 121.300 0.059 0.000 3.031 160 W HA 0.618 5.278 4.660 -0.001 0.000 0.337 160 W C -0.733 175.801 176.519 0.026 0.000 1.187 160 W CA -0.887 56.479 57.345 0.034 0.000 1.166 160 W CB 1.361 30.822 29.460 0.002 0.000 1.437 160 W HN -0.077 nan 8.180 nan 0.000 0.551 161 D N 1.885 122.456 120.400 0.285 0.000 2.308 161 D HA 0.403 5.043 4.640 -0.001 0.000 0.242 161 D C -0.638 175.750 176.300 0.147 0.000 1.059 161 D CA -0.405 53.696 54.000 0.167 0.000 0.830 161 D CB 1.913 42.779 40.800 0.110 0.000 1.161 161 D HN 0.165 nan 8.370 nan 0.000 0.494 162 I N 2.687 123.312 120.570 0.092 0.000 2.308 162 I HA 0.025 4.195 4.170 -0.001 0.000 0.293 162 I C 1.450 177.595 176.117 0.047 0.000 1.078 162 I CA -0.136 61.190 61.300 0.044 0.000 1.292 162 I CB 1.030 39.034 38.000 0.006 0.000 1.423 162 I HN 0.254 nan 8.210 nan 0.000 0.493 163 E N 3.330 123.558 120.200 0.045 0.000 2.014 163 E HA -0.015 4.335 4.350 -0.001 0.000 0.190 163 E C 0.326 176.954 176.600 0.046 0.000 0.980 163 E CA 0.937 57.364 56.400 0.046 0.000 0.807 163 E CB 0.286 30.014 29.700 0.045 0.000 0.770 163 E HN 0.697 nan 8.360 nan 0.000 0.451 164 S N -1.304 114.424 115.700 0.048 0.000 2.550 164 S HA 0.523 4.993 4.470 -0.001 0.000 0.270 164 S C -1.476 173.207 174.600 0.139 0.000 1.145 164 S CA -0.942 57.301 58.200 0.072 0.000 0.852 164 S CB 1.121 64.344 63.200 0.038 0.000 1.119 164 S HN 0.076 nan 8.310 nan 0.000 0.465 165 F N 2.944 122.887 119.950 -0.012 0.000 2.513 165 F HA 0.648 5.175 4.527 -0.001 0.000 0.358 165 F C -0.078 175.750 175.800 0.048 0.000 1.118 165 F CA 0.028 58.032 58.000 0.007 0.000 1.037 165 F CB 1.306 40.309 39.000 0.006 0.000 1.276 165 F HN 1.004 nan 8.300 nan 0.000 0.446 166 T N 2.124 116.449 114.554 -0.381 0.000 2.907 166 T HA 0.937 5.286 4.350 -0.001 0.000 0.290 166 T C -0.932 173.482 174.700 -0.476 0.000 1.066 166 T CA -0.862 61.031 62.100 -0.346 0.000 1.012 166 T CB 1.788 70.558 68.868 -0.163 0.000 1.184 166 T HN 0.818 nan 8.240 nan 0.000 0.522 167 A N 0.996 123.558 122.820 -0.430 0.000 2.371 167 A HA 0.685 5.004 4.320 -0.001 0.000 0.311 167 A C -0.363 177.019 177.584 -0.337 0.000 1.068 167 A CA -0.857 50.824 52.037 -0.593 0.000 0.744 167 A CB 1.537 19.933 19.000 -1.007 0.000 1.239 167 A HN 0.906 nan 8.150 nan 0.000 0.435 168 V N 4.640 124.401 119.914 -0.255 0.000 2.381 168 V HA 0.048 4.167 4.120 -0.001 0.000 0.257 168 V C 1.857 177.878 176.094 -0.122 0.000 1.057 168 V CA 0.563 62.789 62.300 -0.123 0.000 1.013 168 V CB 0.038 31.839 31.823 -0.037 0.000 1.069 168 V HN 1.033 nan 8.190 nan 0.000 0.484 169 V N 2.499 122.352 119.914 -0.103 0.000 2.370 169 V HA -0.186 3.934 4.120 -0.001 0.000 0.252 169 V C 1.292 177.366 176.094 -0.034 0.000 1.068 169 V CA 1.548 63.806 62.300 -0.071 0.000 1.061 169 V CB -0.504 31.291 31.823 -0.047 0.000 0.656 169 V HN 0.667 nan 8.190 nan 0.000 0.455 170 K N 3.204 123.593 120.400 -0.018 0.000 2.284 170 K HA 0.370 4.689 4.320 -0.001 0.000 0.287 170 K C -2.249 174.363 176.600 0.020 0.000 1.081 170 K CA -2.241 54.048 56.287 0.004 0.000 0.910 170 K CB 0.665 33.169 32.500 0.007 0.000 1.088 170 K HN 0.432 nan 8.250 nan 0.000 0.478 171 P HA 0.110 nan 4.420 nan 0.000 0.274 171 P C -1.210 176.133 177.300 0.072 0.000 1.237 171 P CA -0.577 62.556 63.100 0.055 0.000 0.793 171 P CB 1.222 32.949 31.700 0.045 0.000 0.977 172 A N 2.683 125.573 122.820 0.117 0.000 2.366 172 A HA 0.323 4.643 4.320 -0.001 0.000 0.322 172 A C -0.107 177.623 177.584 0.244 0.000 1.397 172 A CA -0.534 51.601 52.037 0.163 0.000 0.984 172 A CB -0.764 18.331 19.000 0.158 0.000 1.149 172 A HN 0.435 nan 8.150 nan 0.000 0.540 173 N N 2.203 120.993 118.700 0.150 0.000 2.438 173 N HA 0.739 5.479 4.740 -0.001 0.000 0.282 173 N C -0.701 174.892 175.510 0.137 0.000 1.037 173 N CA 0.000 53.073 53.050 0.038 0.000 0.942 173 N CB 1.088 39.564 38.487 -0.019 0.000 1.136 173 N HN 0.601 nan 8.380 nan 0.000 0.481 174 F N -1.384 118.553 119.950 -0.021 0.000 2.741 174 F HA 0.791 5.317 4.527 -0.001 0.000 0.313 174 F C -1.048 174.739 175.800 -0.023 0.000 1.153 174 F CA -1.633 56.353 58.000 -0.023 0.000 0.931 174 F CB 0.697 39.678 39.000 -0.031 0.000 1.335 174 F HN 0.355 nan 8.300 nan 0.000 0.460 175 A N 1.883 124.794 122.820 0.152 0.000 2.309 175 A HA 0.768 5.087 4.320 -0.001 0.000 0.298 175 A C -1.555 176.131 177.584 0.171 0.000 1.165 175 A CA -0.565 51.508 52.037 0.061 0.000 0.821 175 A CB 1.127 20.158 19.000 0.052 0.000 1.102 175 A HN 1.154 nan 8.150 nan 0.000 0.500 176 L N 1.299 122.563 121.223 0.070 0.000 2.528 176 L HA 0.435 4.775 4.340 -0.001 0.000 0.267 176 L C -0.036 176.856 176.870 0.037 0.000 0.961 176 L CA 0.144 55.050 54.840 0.110 0.000 0.866 176 L CB 0.844 43.012 42.059 0.181 0.000 1.248 176 L HN 0.963 nan 8.230 nan 0.000 0.404 177 E N 3.897 124.118 120.200 0.035 0.000 2.228 177 E HA -0.268 4.082 4.350 -0.001 0.000 0.213 177 E C -0.322 176.279 176.600 0.002 0.000 1.282 177 E CA 0.987 57.396 56.400 0.015 0.000 0.707 177 E CB -0.743 28.964 29.700 0.012 0.000 1.150 177 E HN 0.902 nan 8.360 nan 0.000 0.362 178 D N -1.057 119.345 120.400 0.003 0.000 3.012 178 D HA -0.218 4.422 4.640 -0.001 0.000 0.222 178 D C -0.157 176.132 176.300 -0.019 0.000 1.167 178 D CA 1.204 55.200 54.000 -0.006 0.000 0.854 178 D CB -0.056 40.740 40.800 -0.006 0.000 1.107 178 D HN 0.281 nan 8.370 nan 0.000 0.421 179 R N -0.178 120.304 120.500 -0.030 0.000 2.740 179 R HA 0.443 4.783 4.340 -0.001 0.000 0.273 179 R C -0.464 175.781 176.300 -0.091 0.000 0.998 179 R CA -0.895 55.173 56.100 -0.053 0.000 0.900 179 R CB 1.619 31.888 30.300 -0.052 0.000 1.223 179 R HN 0.049 nan 8.270 nan 0.000 0.466 180 L N 1.155 122.311 121.223 -0.111 0.000 2.397 180 L HA 0.285 4.624 4.340 -0.001 0.000 0.271 180 L C -0.374 176.337 176.870 -0.265 0.000 1.148 180 L CA 0.506 55.239 54.840 -0.178 0.000 0.825 180 L CB 0.612 42.591 42.059 -0.134 0.000 1.117 180 L HN 0.557 nan 8.230 nan 0.000 0.456 181 E N 1.961 121.865 120.200 -0.494 0.000 2.224 181 E HA 0.381 4.731 4.350 -0.001 0.000 0.265 181 E C -1.494 174.715 176.600 -0.651 0.000 0.878 181 E CA -0.286 55.736 56.400 -0.630 0.000 0.759 181 E CB 1.691 30.867 29.700 -0.874 0.000 1.164 181 E HN 0.566 nan 8.360 nan 0.000 0.414 182 S N 3.897 119.409 115.700 -0.314 0.000 2.448 182 S HA 0.344 4.813 4.470 -0.001 0.000 0.320 182 S C -0.947 173.626 174.600 -0.045 0.000 1.071 182 S CA -0.672 57.438 58.200 -0.149 0.000 1.113 182 S CB 0.173 63.321 63.200 -0.087 0.000 0.972 182 S HN 0.423 nan 8.310 nan 0.000 0.465 183 K N 5.491 125.934 120.400 0.073 0.000 2.244 183 K HA 0.574 4.894 4.320 -0.001 0.000 0.260 183 K C -1.306 175.402 176.600 0.181 0.000 0.951 183 K CA -0.684 55.705 56.287 0.170 0.000 0.826 183 K CB 0.831 33.515 32.500 0.306 0.000 1.108 183 K HN 0.568 nan 8.250 nan 0.000 0.433 184 L N 2.721 124.073 121.223 0.215 0.000 2.334 184 L HA 0.339 4.678 4.340 -0.001 0.000 0.276 184 L C -0.799 176.267 176.870 0.327 0.000 1.014 184 L CA -0.912 54.053 54.840 0.209 0.000 0.815 184 L CB 1.847 44.018 42.059 0.187 0.000 1.268 184 L HN 0.736 nan 8.230 nan 0.000 0.428 185 D N 1.931 122.447 120.400 0.194 0.000 2.460 185 D HA 0.222 4.861 4.640 -0.001 0.000 0.232 185 D C -1.220 175.063 176.300 -0.028 0.000 1.079 185 D CA -0.174 53.929 54.000 0.172 0.000 0.864 185 D CB 0.460 41.422 40.800 0.270 0.000 1.048 185 D HN 0.127 nan 8.370 nan 0.000 0.523 186 Y N 2.065 122.364 120.300 -0.002 0.000 2.327 186 Y HA 0.291 4.841 4.550 -0.001 0.000 0.336 186 Y C 0.530 176.401 175.900 -0.049 0.000 1.035 186 Y CA -0.381 57.684 58.100 -0.059 0.000 1.165 186 Y CB 1.238 39.757 38.460 0.099 0.000 1.181 186 Y HN 0.148 nan 8.280 nan 0.000 0.494 187 Q N 4.175 123.934 119.800 -0.067 0.000 2.341 187 Q HA 0.377 4.716 4.340 -0.001 0.000 0.268 187 Q C -1.463 174.558 176.000 0.035 0.000 1.013 187 Q CA -1.081 54.653 55.803 -0.115 0.000 0.798 187 Q CB 2.402 31.028 28.738 -0.186 0.000 1.253 187 Q HN 0.487 nan 8.270 nan 0.000 0.457 188 L N 3.128 124.383 121.223 0.053 0.000 2.259 188 L HA 0.350 4.690 4.340 -0.001 0.000 0.288 188 L C -0.697 176.092 176.870 -0.136 0.000 1.051 188 L CA -0.008 54.863 54.840 0.051 0.000 0.824 188 L CB 0.640 42.627 42.059 -0.119 0.000 1.206 188 L HN 0.477 nan 8.230 nan 0.000 0.429 189 R N 6.004 126.465 120.500 -0.065 0.000 2.221 189 R HA 0.679 5.019 4.340 -0.001 0.000 0.327 189 R C -0.620 175.650 176.300 -0.051 0.000 1.033 189 R CA -0.274 55.784 56.100 -0.071 0.000 0.887 189 R CB 0.789 31.073 30.300 -0.027 0.000 1.057 189 R HN 0.786 nan 8.270 nan 0.000 0.455 190 I N -0.984 119.554 120.570 -0.053 0.000 2.934 190 I HA 0.664 4.834 4.170 -0.001 0.000 0.306 190 I C -0.827 175.419 176.117 0.215 0.000 1.110 190 I CA -0.893 60.431 61.300 0.040 0.000 1.019 190 I CB 2.651 40.571 38.000 -0.133 0.000 1.227 190 I HN 0.523 nan 8.210 nan 0.000 0.434 191 S N 2.313 118.231 115.700 0.363 0.000 2.575 191 S HA 0.523 4.992 4.470 -0.001 0.000 0.278 191 S C -0.671 174.105 174.600 0.293 0.000 1.139 191 S CA -0.932 57.476 58.200 0.347 0.000 0.954 191 S CB 1.833 65.155 63.200 0.203 0.000 1.054 191 S HN 0.926 nan 8.310 nan 0.000 0.483 192 R N 1.521 122.011 120.500 -0.015 0.000 2.537 192 R HA 0.100 4.440 4.340 -0.001 0.000 0.280 192 R C -0.293 175.861 176.300 -0.243 0.000 1.058 192 R CA 0.073 55.811 56.100 -0.604 0.000 1.057 192 R CB 0.325 30.108 30.300 -0.863 0.000 0.973 192 R HN 0.756 nan 8.270 nan 0.000 0.438 193 Q N 4.603 124.230 119.800 -0.289 0.000 2.553 193 Q HA 0.016 4.356 4.340 -0.001 0.000 0.221 193 Q C -0.118 175.811 176.000 -0.117 0.000 1.219 193 Q CA -0.215 55.477 55.803 -0.186 0.000 0.955 193 Q CB 0.327 28.994 28.738 -0.118 0.000 1.399 193 Q HN 0.698 nan 8.270 nan 0.000 0.551 194 Y N -0.399 119.873 120.300 -0.047 0.000 2.574 194 Y HA -0.149 4.400 4.550 -0.001 0.000 0.294 194 Y C 1.407 177.382 175.900 0.125 0.000 1.142 194 Y CA -0.003 58.048 58.100 -0.081 0.000 1.314 194 Y CB -0.434 37.830 38.460 -0.327 0.000 0.991 194 Y HN 0.520 nan 8.280 nan 0.000 0.555 195 F N 2.793 122.606 119.950 -0.229 0.000 2.039 195 F HA -0.418 4.109 4.527 -0.001 0.000 0.296 195 F C 2.750 178.561 175.800 0.018 0.000 1.119 195 F CA 3.141 61.085 58.000 -0.094 0.000 1.211 195 F CB -0.886 38.011 39.000 -0.173 0.000 0.956 195 F HN 0.231 nan 8.300 nan 0.000 0.496 196 S N -0.867 114.823 115.700 -0.016 0.000 2.402 196 S HA -0.306 4.164 4.470 -0.001 0.000 0.233 196 S C 1.858 176.286 174.600 -0.286 0.000 1.030 196 S CA 1.504 59.591 58.200 -0.188 0.000 1.003 196 S CB -1.611 61.521 63.200 -0.113 0.000 0.813 196 S HN 0.612 nan 8.310 nan 0.000 0.477 197 Y N 1.740 121.933 120.300 -0.178 0.000 2.274 197 Y HA -0.004 4.546 4.550 -0.001 0.000 0.290 197 Y C 2.253 178.040 175.900 -0.188 0.000 1.145 197 Y CA 1.008 58.999 58.100 -0.181 0.000 1.203 197 Y CB -0.613 37.695 38.460 -0.254 0.000 0.984 197 Y HN 0.254 nan 8.280 nan 0.000 0.533 198 I N 0.640 121.167 120.570 -0.071 0.000 2.076 198 I HA -0.246 3.923 4.170 -0.001 0.000 0.237 198 I C -0.411 175.578 176.117 -0.214 0.000 1.059 198 I CA 1.370 62.591 61.300 -0.132 0.000 1.317 198 I CB -1.528 36.385 38.000 -0.144 0.000 1.037 198 I HN 0.104 nan 8.210 nan 0.000 0.398 199 P HA -0.042 nan 4.420 nan 0.000 0.231 199 P C 0.727 177.933 177.300 -0.156 0.000 1.168 199 P CA 1.341 64.318 63.100 -0.204 0.000 0.779 199 P CB -0.054 31.531 31.700 -0.192 0.000 0.844 200 N N -0.553 118.052 118.700 -0.159 0.000 2.387 200 N HA 0.095 4.834 4.740 -0.001 0.000 0.176 200 N C 1.704 177.166 175.510 -0.080 0.000 1.022 200 N CA 0.838 53.829 53.050 -0.098 0.000 0.883 200 N CB 0.277 38.689 38.487 -0.124 0.000 1.019 200 N HN 0.241 nan 8.380 nan 0.000 0.435 201 I N -0.268 120.212 120.570 -0.150 0.000 3.739 201 I HA 0.131 4.301 4.170 -0.001 0.000 0.272 201 I C 1.783 177.675 176.117 -0.376 0.000 1.167 201 I CA -0.007 61.159 61.300 -0.224 0.000 1.386 201 I CB 0.408 38.403 38.000 -0.009 0.000 1.490 201 I HN -0.162 nan 8.210 nan 0.000 0.452 202 I N 0.974 121.404 120.570 -0.234 0.000 2.058 202 I HA -0.303 3.866 4.170 -0.001 0.000 0.235 202 I C 2.367 178.254 176.117 -0.383 0.000 1.053 202 I CA 1.835 62.995 61.300 -0.233 0.000 1.313 202 I CB -0.491 37.451 38.000 -0.097 0.000 1.039 202 I HN 0.130 nan 8.210 nan 0.000 0.396 203 L N 0.210 121.170 121.223 -0.438 0.000 2.012 203 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 203 L C -0.219 176.065 176.870 -0.976 0.000 1.073 203 L CA 1.623 56.014 54.840 -0.749 0.000 0.748 203 L CB -2.209 39.416 42.059 -0.723 0.000 0.891 203 L HN 0.192 nan 8.230 nan 0.000 0.431 204 P HA -0.233 nan 4.420 nan 0.000 0.215 204 P C 1.874 178.867 177.300 -0.512 0.000 1.157 204 P CA 1.666 64.512 63.100 -0.424 0.000 0.874 204 P CB -0.030 31.464 31.700 -0.342 0.000 0.790 205 M N -1.420 117.730 119.600 -0.750 0.000 2.149 205 M HA -0.151 4.329 4.480 -0.001 0.000 0.261 205 M C 1.821 177.837 176.300 -0.472 0.000 1.064 205 M CA 1.777 56.730 55.300 -0.578 0.000 1.102 205 M CB -0.507 31.783 32.600 -0.518 0.000 1.369 205 M HN -0.128 nan 8.290 nan 0.000 0.408 206 L N -1.064 119.796 121.223 -0.606 0.000 2.072 206 L HA -0.162 4.177 4.340 -0.001 0.000 0.205 206 L C 2.237 178.486 176.870 -1.034 0.000 1.079 206 L CA 0.762 55.057 54.840 -0.909 0.000 0.752 206 L CB -0.720 40.884 42.059 -0.758 0.000 0.906 206 L HN 0.203 nan 8.230 nan 0.000 0.436 207 F N 0.897 120.513 119.950 -0.558 0.000 2.095 207 F HA -0.237 4.289 4.527 -0.001 0.000 0.298 207 F C 2.493 178.115 175.800 -0.296 0.000 1.104 207 F CA 1.474 59.288 58.000 -0.311 0.000 1.232 207 F CB -1.107 37.805 39.000 -0.146 0.000 0.987 207 F HN 0.080 nan 8.300 nan 0.000 0.475 208 I N -1.920 118.612 120.570 -0.062 0.000 2.361 208 I HA -0.185 3.985 4.170 -0.001 0.000 0.251 208 I C 2.260 178.280 176.117 -0.163 0.000 1.133 208 I CA 1.293 62.569 61.300 -0.039 0.000 1.413 208 I CB -0.864 37.179 38.000 0.072 0.000 1.073 208 I HN 0.119 nan 8.210 nan 0.000 0.424 209 L N 0.399 121.354 121.223 -0.445 0.000 2.072 209 L HA -0.037 4.302 4.340 -0.001 0.000 0.205 209 L C 2.193 178.456 176.870 -1.012 0.000 1.079 209 L CA 1.819 56.166 54.840 -0.821 0.000 0.752 209 L CB -0.686 40.700 42.059 -1.120 0.000 0.906 209 L HN 0.111 nan 8.230 nan 0.000 0.436 210 F N -0.121 119.379 119.950 -0.750 0.000 2.186 210 F HA -0.107 4.420 4.527 -0.001 0.000 0.299 210 F C 2.434 178.070 175.800 -0.274 0.000 1.090 210 F CA 0.912 58.571 58.000 -0.568 0.000 1.307 210 F CB -1.110 37.744 39.000 -0.243 0.000 1.019 210 F HN 0.039 nan 8.300 nan 0.000 0.489 211 I N 0.049 120.598 120.570 -0.036 0.000 2.208 211 I HA -0.355 3.814 4.170 -0.001 0.000 0.245 211 I C 2.669 178.763 176.117 -0.039 0.000 1.097 211 I CA 1.727 63.015 61.300 -0.020 0.000 1.363 211 I CB -0.561 37.427 38.000 -0.021 0.000 1.051 211 I HN 0.206 nan 8.210 nan 0.000 0.413 212 S N 0.341 115.970 115.700 -0.119 0.000 2.383 212 S HA -0.217 4.252 4.470 -0.001 0.000 0.229 212 S C 1.675 176.217 174.600 -0.097 0.000 1.030 212 S CA 0.917 59.052 58.200 -0.109 0.000 1.002 212 S CB -0.614 62.485 63.200 -0.167 0.000 0.829 212 S HN 0.491 nan 8.310 nan 0.000 0.467 213 W N 2.902 124.096 121.300 -0.176 0.000 2.825 213 W HA 0.165 4.825 4.660 -0.001 0.000 0.243 213 W C 2.663 179.172 176.519 -0.017 0.000 1.293 213 W CA 0.722 57.937 57.345 -0.217 0.000 1.403 213 W CB -1.814 27.791 29.460 0.241 0.000 1.134 213 W HN 0.653 nan 8.180 nan 0.000 0.666 214 T N -2.334 112.344 114.554 0.207 0.000 3.007 214 T HA 0.007 4.356 4.350 -0.001 0.000 0.270 214 T C 1.934 176.747 174.700 0.187 0.000 1.107 214 T CA 1.242 63.495 62.100 0.255 0.000 1.118 214 T CB -0.306 68.623 68.868 0.101 0.000 0.889 214 T HN 0.006 nan 8.240 nan 0.000 0.506 215 A N 0.583 123.351 122.820 -0.087 0.000 2.178 215 A HA 0.192 4.512 4.320 -0.001 0.000 0.218 215 A C 1.560 179.043 177.584 -0.168 0.000 1.157 215 A CA 0.620 52.557 52.037 -0.168 0.000 0.689 215 A CB -1.035 17.792 19.000 -0.288 0.000 0.787 215 A HN 0.562 nan 8.150 nan 0.000 0.465 216 F N -2.375 117.592 119.950 0.028 0.000 2.780 216 F HA 0.058 4.584 4.527 -0.001 0.000 0.299 216 F C 1.188 176.743 175.800 -0.408 0.000 1.146 216 F CA -0.312 57.514 58.000 -0.289 0.000 1.428 216 F CB -0.169 38.479 39.000 -0.586 0.000 1.115 216 F HN 0.450 nan 8.300 nan 0.000 0.583 217 W N 0.022 121.390 121.300 0.112 0.000 2.357 217 W HA 0.401 5.061 4.660 -0.001 0.000 0.386 217 W C 0.279 176.825 176.519 0.045 0.000 0.889 217 W CA -0.183 57.208 57.345 0.075 0.000 2.425 217 W CB 0.464 29.964 29.460 0.065 0.000 1.244 217 W HN -0.208 nan 8.180 nan 0.000 0.646 218 S N -0.121 115.684 115.700 0.175 0.000 2.548 218 S HA 0.367 4.837 4.470 -0.001 0.000 0.276 218 S C 0.710 175.363 174.600 0.088 0.000 1.129 218 S CA -0.214 58.056 58.200 0.117 0.000 0.931 218 S CB 1.424 64.680 63.200 0.092 0.000 1.068 218 S HN 0.071 nan 8.310 nan 0.000 0.480 219 T N 0.553 115.158 114.554 0.085 0.000 3.060 219 T HA 0.204 4.553 4.350 -0.001 0.000 0.249 219 T C 0.843 175.611 174.700 0.114 0.000 1.079 219 T CA 0.029 62.181 62.100 0.087 0.000 1.013 219 T CB 0.045 68.952 68.868 0.066 0.000 0.975 219 T HN 0.505 nan 8.240 nan 0.000 0.518 220 S N 1.326 117.088 115.700 0.103 0.000 2.405 220 S HA 0.191 4.660 4.470 -0.001 0.000 0.291 220 S C 0.807 175.488 174.600 0.135 0.000 1.137 220 S CA -0.829 57.435 58.200 0.107 0.000 1.061 220 S CB -0.147 63.090 63.200 0.062 0.000 1.001 220 S HN 0.377 nan 8.310 nan 0.000 0.507 221 Y N 5.480 125.801 120.300 0.036 0.000 2.128 221 Y HA -0.164 4.386 4.550 -0.001 0.000 0.284 221 Y C 2.173 178.036 175.900 -0.062 0.000 1.154 221 Y CA 2.447 60.531 58.100 -0.027 0.000 1.149 221 Y CB -0.288 38.081 38.460 -0.152 0.000 0.976 221 Y HN 0.807 nan 8.280 nan 0.000 0.505 222 E N 0.345 120.480 120.200 -0.108 0.000 2.118 222 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 222 E C 2.327 178.838 176.600 -0.149 0.000 0.992 222 E CA 1.386 57.674 56.400 -0.186 0.000 0.804 222 E CB -1.150 28.505 29.700 -0.074 0.000 0.741 222 E HN 0.536 nan 8.360 nan 0.000 0.458 223 A N 1.816 124.592 122.820 -0.074 0.000 1.897 223 A HA -0.135 4.185 4.320 -0.001 0.000 0.215 223 A C 2.013 179.553 177.584 -0.073 0.000 1.181 223 A CA 1.298 53.303 52.037 -0.054 0.000 0.620 223 A CB -0.392 18.600 19.000 -0.014 0.000 0.821 223 A HN 0.134 nan 8.150 nan 0.000 0.443 224 N N 0.376 119.029 118.700 -0.077 0.000 2.084 224 N HA -0.126 4.613 4.740 -0.001 0.000 0.190 224 N C 1.716 177.146 175.510 -0.133 0.000 1.030 224 N CA 1.548 54.549 53.050 -0.082 0.000 0.849 224 N CB -0.815 37.657 38.487 -0.025 0.000 1.012 224 N HN 0.195 nan 8.380 nan 0.000 0.423 225 V N 1.369 121.127 119.914 -0.259 0.000 2.324 225 V HA -0.271 3.848 4.120 -0.001 0.000 0.250 225 V C 2.172 178.174 176.094 -0.153 0.000 1.060 225 V CA 1.989 64.121 62.300 -0.280 0.000 1.042 225 V CB -0.910 30.604 31.823 -0.515 0.000 0.650 225 V HN 0.401 nan 8.190 nan 0.000 0.450 226 T N -0.025 114.449 114.554 -0.134 0.000 2.674 226 T HA -0.166 4.184 4.350 -0.001 0.000 0.265 226 T C 1.860 176.530 174.700 -0.051 0.000 1.039 226 T CA 1.696 63.748 62.100 -0.081 0.000 1.150 226 T CB -0.315 68.510 68.868 -0.071 0.000 0.864 226 T HN 0.283 nan 8.240 nan 0.000 0.427 227 L N 0.679 121.872 121.223 -0.049 0.000 1.971 227 L HA -0.154 4.186 4.340 -0.001 0.000 0.215 227 L C 2.688 179.559 176.870 0.003 0.000 1.072 227 L CA 1.332 56.155 54.840 -0.028 0.000 0.758 227 L CB -0.614 41.420 42.059 -0.041 0.000 0.889 227 L HN 0.161 nan 8.230 nan 0.000 0.433 228 V N -1.290 118.625 119.914 0.003 0.000 2.307 228 V HA -0.233 3.887 4.120 -0.001 0.000 0.245 228 V C 2.323 178.478 176.094 0.102 0.000 1.045 228 V CA 1.451 63.803 62.300 0.087 0.000 1.024 228 V CB -0.355 31.507 31.823 0.065 0.000 0.651 228 V HN 0.199 nan 8.190 nan 0.000 0.449 229 V N 0.024 119.953 119.914 0.025 0.000 2.261 229 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 229 V C 2.632 178.713 176.094 -0.022 0.000 1.047 229 V CA 2.397 64.697 62.300 0.001 0.000 1.015 229 V CB -0.772 31.040 31.823 -0.019 0.000 0.642 229 V HN 0.542 nan 8.190 nan 0.000 0.446 230 S N 0.554 116.243 115.700 -0.018 0.000 2.369 230 S HA -0.285 4.185 4.470 -0.001 0.000 0.225 230 S C 2.209 176.796 174.600 -0.022 0.000 1.043 230 S CA 2.438 60.625 58.200 -0.021 0.000 1.074 230 S CB -0.741 62.450 63.200 -0.015 0.000 0.962 230 S HN 0.885 nan 8.310 nan 0.000 0.433 231 T N 1.264 115.826 114.554 0.014 0.000 2.759 231 T HA -0.101 4.249 4.350 -0.001 0.000 0.269 231 T C 1.766 176.378 174.700 -0.146 0.000 1.042 231 T CA 1.367 63.495 62.100 0.046 0.000 1.140 231 T CB -0.671 68.303 68.868 0.178 0.000 0.864 231 T HN 0.215 nan 8.240 nan 0.000 0.455 232 L N 0.831 121.841 121.223 -0.356 0.000 2.042 232 L HA 0.125 4.465 4.340 -0.001 0.000 0.210 232 L C 2.357 179.046 176.870 -0.302 0.000 1.076 232 L CA 1.369 55.773 54.840 -0.727 0.000 0.749 232 L CB -0.734 41.059 42.059 -0.444 0.000 0.893 232 L HN 0.311 nan 8.230 nan 0.000 0.432 233 I N -0.419 120.066 120.570 -0.141 0.000 2.226 233 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 233 I C 2.551 178.622 176.117 -0.077 0.000 1.100 233 I CA 1.268 62.522 61.300 -0.075 0.000 1.374 233 I CB -0.488 37.483 38.000 -0.050 0.000 1.057 233 I HN 0.377 nan 8.210 nan 0.000 0.413 234 A N -0.375 122.409 122.820 -0.060 0.000 1.972 234 A HA -0.304 4.016 4.320 -0.001 0.000 0.219 234 A C 2.139 179.750 177.584 0.045 0.000 1.169 234 A CA 2.022 54.044 52.037 -0.026 0.000 0.635 234 A CB -0.930 18.105 19.000 0.057 0.000 0.810 234 A HN 0.548 nan 8.150 nan 0.000 0.446 235 H N -0.280 118.734 119.070 -0.094 0.000 2.357 235 H HA 0.006 4.561 4.556 -0.001 0.000 0.301 235 H C 1.690 176.965 175.328 -0.088 0.000 1.082 235 H CA 1.867 57.854 56.048 -0.102 0.000 1.342 235 H CB -0.230 29.287 29.762 -0.409 0.000 1.389 235 H HN 0.418 nan 8.280 nan 0.000 0.511 236 I N 0.335 120.838 120.570 -0.112 0.000 2.208 236 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 236 I C 2.708 178.778 176.117 -0.078 0.000 1.097 236 I CA 1.107 62.396 61.300 -0.018 0.000 1.363 236 I CB -0.458 37.581 38.000 0.065 0.000 1.051 236 I HN 0.441 nan 8.210 nan 0.000 0.413 237 A N 0.623 123.359 122.820 -0.140 0.000 1.883 237 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 237 A C 2.109 179.529 177.584 -0.272 0.000 1.186 237 A CA 1.689 53.588 52.037 -0.231 0.000 0.624 237 A CB -1.000 17.794 19.000 -0.343 0.000 0.822 237 A HN 0.323 nan 8.150 nan 0.000 0.444 238 F N 0.373 120.226 119.950 -0.161 0.000 2.113 238 F HA -0.156 4.371 4.527 -0.001 0.000 0.297 238 F C 2.333 178.033 175.800 -0.167 0.000 1.103 238 F CA 1.514 59.415 58.000 -0.165 0.000 1.248 238 F CB -0.725 38.159 39.000 -0.193 0.000 0.999 238 F HN 0.324 nan 8.300 nan 0.000 0.475 239 N N 1.245 119.892 118.700 -0.088 0.000 2.018 239 N HA -0.229 4.510 4.740 -0.001 0.000 0.196 239 N C 1.836 177.352 175.510 0.011 0.000 1.043 239 N CA 1.953 54.979 53.050 -0.041 0.000 0.856 239 N CB -0.597 37.896 38.487 0.010 0.000 1.042 239 N HN 0.315 nan 8.380 nan 0.000 0.423 240 I N -0.025 120.540 120.570 -0.009 0.000 2.163 240 I HA -0.278 3.892 4.170 -0.001 0.000 0.243 240 I C 2.266 178.372 176.117 -0.019 0.000 1.085 240 I CA 0.811 62.102 61.300 -0.016 0.000 1.347 240 I CB -0.351 37.630 38.000 -0.032 0.000 1.044 240 I HN 0.212 nan 8.210 nan 0.000 0.408 241 L N 0.483 121.690 121.223 -0.027 0.000 2.012 241 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 241 L C 2.411 179.305 176.870 0.040 0.000 1.073 241 L CA 1.830 56.666 54.840 -0.006 0.000 0.748 241 L CB -0.537 41.511 42.059 -0.018 0.000 0.891 241 L HN -0.017 nan 8.230 nan 0.000 0.431 242 V N 0.804 120.761 119.914 0.072 0.000 2.261 242 V HA -0.314 3.806 4.120 -0.001 0.000 0.246 242 V C 2.627 178.730 176.094 0.015 0.000 1.047 242 V CA 2.078 64.435 62.300 0.095 0.000 1.015 242 V CB -0.984 30.913 31.823 0.123 0.000 0.642 242 V HN 0.762 nan 8.190 nan 0.000 0.446 243 E N 1.102 121.295 120.200 -0.012 0.000 2.265 243 E HA -0.235 4.114 4.350 -0.001 0.000 0.196 243 E C 1.959 178.515 176.600 -0.074 0.000 0.996 243 E CA 1.720 58.084 56.400 -0.060 0.000 0.832 243 E CB -0.567 29.109 29.700 -0.040 0.000 0.756 243 E HN 0.736 nan 8.360 nan 0.000 0.491 244 T N -1.019 113.510 114.554 -0.042 0.000 2.904 244 T HA -0.048 4.301 4.350 -0.001 0.000 0.267 244 T C 1.696 176.372 174.700 -0.040 0.000 1.059 244 T CA 0.920 62.997 62.100 -0.039 0.000 1.137 244 T CB -0.244 68.611 68.868 -0.022 0.000 0.879 244 T HN 0.044 nan 8.240 nan 0.000 0.467 245 N N 0.830 119.515 118.700 -0.026 0.000 2.515 245 N HA 0.240 4.979 4.740 -0.001 0.000 0.185 245 N C 0.047 175.495 175.510 -0.102 0.000 1.109 245 N CA 0.266 53.314 53.050 -0.003 0.000 0.903 245 N CB -0.045 38.496 38.487 0.090 0.000 0.969 245 N HN 0.501 nan 8.380 nan 0.000 0.450 246 L N 0.960 122.047 121.223 -0.227 0.000 2.341 246 L HA 0.496 4.836 4.340 -0.001 0.000 0.267 246 L C -2.301 174.327 176.870 -0.403 0.000 1.009 246 L CA -1.906 52.657 54.840 -0.462 0.000 0.819 246 L CB 2.505 44.194 42.059 -0.617 0.000 1.323 246 L HN -0.162 nan 8.230 nan 0.000 0.425 247 P HA 0.187 nan 4.420 nan 0.000 0.278 247 P C -1.392 175.712 177.300 -0.327 0.000 1.258 247 P CA -0.722 62.180 63.100 -0.331 0.000 0.811 247 P CB 0.722 32.270 31.700 -0.252 0.000 1.063 248 K N 0.840 121.116 120.400 -0.208 0.000 2.315 248 K HA 0.219 4.538 4.320 -0.001 0.000 0.291 248 K C 0.419 176.890 176.600 -0.215 0.000 1.074 248 K CA 0.004 56.176 56.287 -0.191 0.000 0.936 248 K CB -0.346 32.078 32.500 -0.127 0.000 1.049 248 K HN 0.490 nan 8.250 nan 0.000 0.471 249 T N 0.002 114.363 114.554 -0.322 0.000 2.882 249 T HA 0.263 4.613 4.350 -0.001 0.000 0.287 249 T C -1.294 173.164 174.700 -0.404 0.000 0.992 249 T CA -1.707 60.089 62.100 -0.507 0.000 1.076 249 T CB 1.309 69.570 68.868 -1.012 0.000 0.961 249 T HN 0.342 nan 8.240 nan 0.000 0.490 250 P HA 0.135 nan 4.420 nan 0.000 0.245 250 P C -0.527 176.776 177.300 0.006 0.000 1.212 250 P CA 0.094 63.142 63.100 -0.085 0.000 0.774 250 P CB -0.397 31.316 31.700 0.023 0.000 0.999 251 Y N -2.856 117.472 120.300 0.046 0.000 2.598 251 Y HA 0.743 5.292 4.550 -0.001 0.000 0.340 251 Y C 0.046 176.002 175.900 0.092 0.000 1.038 251 Y CA -2.415 55.722 58.100 0.062 0.000 1.100 251 Y CB 0.402 38.907 38.460 0.074 0.000 1.281 251 Y HN -0.376 nan 8.280 nan 0.000 0.488 252 M N 2.927 122.738 119.600 0.350 0.000 2.180 252 M HA 0.330 4.809 4.480 -0.001 0.000 0.358 252 M C -0.048 176.582 176.300 0.550 0.000 1.233 252 M CA -0.044 55.455 55.300 0.331 0.000 1.114 252 M CB 0.903 33.687 32.600 0.307 0.000 1.594 252 M HN 0.928 nan 8.290 nan 0.000 0.467 253 T N 1.840 116.625 114.554 0.386 0.000 2.927 253 T HA 0.257 4.606 4.350 -0.001 0.000 0.281 253 T C 0.847 175.570 174.700 0.040 0.000 0.998 253 T CA -0.437 61.896 62.100 0.389 0.000 1.019 253 T CB 0.505 69.555 68.868 0.303 0.000 1.061 253 T HN 0.717 nan 8.240 nan 0.000 0.518 254 Y N 1.528 121.602 120.300 -0.376 0.000 2.097 254 Y HA -0.153 4.397 4.550 -0.001 0.000 0.282 254 Y C 2.725 178.457 175.900 -0.281 0.000 1.152 254 Y CA 2.299 59.871 58.100 -0.880 0.000 1.136 254 Y CB -0.829 37.344 38.460 -0.477 0.000 0.975 254 Y HN 0.778 nan 8.280 nan 0.000 0.498 255 T N -0.051 114.419 114.554 -0.141 0.000 2.684 255 T HA -0.204 4.146 4.350 -0.001 0.000 0.267 255 T C 1.928 176.603 174.700 -0.043 0.000 1.036 255 T CA 1.486 63.533 62.100 -0.088 0.000 1.148 255 T CB -1.148 67.821 68.868 0.168 0.000 0.863 255 T HN 0.656 nan 8.240 nan 0.000 0.436 256 G N 1.223 110.035 108.800 0.020 0.000 2.476 256 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.218 256 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.218 256 G C 1.840 176.819 174.900 0.132 0.000 1.164 256 G CA 1.121 46.268 45.100 0.079 0.000 0.768 256 G HN 0.601 nan 8.290 nan 0.000 0.560 257 A N 1.072 123.931 122.820 0.065 0.000 1.865 257 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 257 A C 2.381 180.059 177.584 0.157 0.000 1.191 257 A CA 1.738 53.863 52.037 0.147 0.000 0.623 257 A CB -0.380 18.672 19.000 0.087 0.000 0.826 257 A HN 0.282 nan 8.150 nan 0.000 0.444 258 I N 0.568 121.110 120.570 -0.047 0.000 2.091 258 I HA -0.273 3.896 4.170 -0.001 0.000 0.239 258 I C 2.536 178.741 176.117 0.146 0.000 1.061 258 I CA 1.421 62.704 61.300 -0.028 0.000 1.317 258 I CB -1.468 36.405 38.000 -0.211 0.000 1.031 258 I HN 0.313 nan 8.210 nan 0.000 0.401 259 I N 0.268 120.949 120.570 0.186 0.000 2.151 259 I HA -0.357 3.813 4.170 -0.001 0.000 0.243 259 I C 2.721 179.147 176.117 0.515 0.000 1.080 259 I CA 1.900 63.404 61.300 0.341 0.000 1.339 259 I CB -0.831 37.324 38.000 0.258 0.000 1.039 259 I HN 0.145 nan 8.210 nan 0.000 0.409 260 F N 1.325 121.490 119.950 0.359 0.000 2.102 260 F HA -0.261 4.265 4.527 -0.001 0.000 0.298 260 F C 2.778 178.825 175.800 0.411 0.000 1.105 260 F CA 1.692 59.936 58.000 0.407 0.000 1.239 260 F CB -0.164 38.974 39.000 0.231 0.000 0.991 260 F HN -0.105 nan 8.300 nan 0.000 0.474 261 M N 0.352 120.090 119.600 0.230 0.000 2.080 261 M HA -0.251 4.229 4.480 -0.001 0.000 0.260 261 M C 2.152 178.649 176.300 0.329 0.000 1.068 261 M CA 2.081 57.519 55.300 0.231 0.000 1.109 261 M CB -0.532 32.258 32.600 0.318 0.000 1.342 261 M HN 0.313 nan 8.290 nan 0.000 0.405 262 I N -0.374 120.346 120.570 0.250 0.000 2.248 262 I HA -0.351 3.818 4.170 -0.001 0.000 0.248 262 I C 2.024 178.232 176.117 0.152 0.000 1.107 262 I CA 1.570 62.940 61.300 0.116 0.000 1.373 262 I CB -0.609 37.306 38.000 -0.142 0.000 1.055 262 I HN 0.302 nan 8.210 nan 0.000 0.418 263 Y N 0.690 121.029 120.300 0.065 0.000 2.128 263 Y HA -0.265 4.285 4.550 -0.001 0.000 0.284 263 Y C 2.396 178.405 175.900 0.181 0.000 1.154 263 Y CA 1.603 59.766 58.100 0.105 0.000 1.149 263 Y CB -0.577 37.853 38.460 -0.051 0.000 0.976 263 Y HN 0.073 nan 8.280 nan 0.000 0.505 264 L N -1.807 119.539 121.223 0.205 0.000 2.043 264 L HA -0.267 4.072 4.340 -0.001 0.000 0.212 264 L C 2.161 179.190 176.870 0.265 0.000 1.075 264 L CA 1.442 56.385 54.840 0.172 0.000 0.752 264 L CB -0.826 41.243 42.059 0.017 0.000 0.891 264 L HN 0.153 nan 8.230 nan 0.000 0.432 265 F N -1.364 118.720 119.950 0.224 0.000 2.134 265 F HA -0.255 4.272 4.527 -0.001 0.000 0.299 265 F C 2.356 178.354 175.800 0.331 0.000 1.097 265 F CA 1.432 59.609 58.000 0.294 0.000 1.264 265 F CB -0.496 38.674 39.000 0.283 0.000 1.001 265 F HN -0.065 nan 8.300 nan 0.000 0.479 266 Y N -1.724 118.828 120.300 0.420 0.000 2.200 266 Y HA -0.229 4.320 4.550 -0.001 0.000 0.290 266 Y C 2.275 178.349 175.900 0.289 0.000 1.137 266 Y CA 1.349 59.620 58.100 0.284 0.000 1.163 266 Y CB -0.871 37.673 38.460 0.139 0.000 0.988 266 Y HN 0.025 nan 8.280 nan 0.000 0.518 267 F N -0.146 120.007 119.950 0.339 0.000 2.075 267 F HA -0.233 4.294 4.527 -0.001 0.000 0.297 267 F C 2.224 178.153 175.800 0.214 0.000 1.113 267 F CA 1.456 59.596 58.000 0.233 0.000 1.218 267 F CB -0.736 38.366 39.000 0.170 0.000 0.984 267 F HN -0.210 nan 8.300 nan 0.000 0.472 268 V N 0.430 120.494 119.914 0.251 0.000 2.343 268 V HA -0.322 3.798 4.120 -0.001 0.000 0.247 268 V C 2.706 178.997 176.094 0.329 0.000 1.051 268 V CA 1.767 64.186 62.300 0.197 0.000 1.036 268 V CB -1.681 30.212 31.823 0.115 0.000 0.654 268 V HN 0.477 nan 8.190 nan 0.000 0.451 269 A N -0.288 122.807 122.820 0.458 0.000 1.908 269 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 269 A C 2.429 180.086 177.584 0.121 0.000 1.181 269 A CA 2.101 54.303 52.037 0.274 0.000 0.627 269 A CB -0.716 18.384 19.000 0.166 0.000 0.818 269 A HN 0.325 nan 8.150 nan 0.000 0.445 270 V N 0.792 120.747 119.914 0.069 0.000 2.255 270 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 270 V C 2.481 178.556 176.094 -0.032 0.000 1.051 270 V CA 1.938 64.234 62.300 -0.005 0.000 1.018 270 V CB -0.645 31.141 31.823 -0.063 0.000 0.641 270 V HN 0.537 nan 8.190 nan 0.000 0.445 271 I N -0.055 120.436 120.570 -0.133 0.000 2.118 271 I HA -0.244 3.925 4.170 -0.001 0.000 0.241 271 I C 2.623 178.753 176.117 0.022 0.000 1.070 271 I CA 1.858 63.098 61.300 -0.100 0.000 1.327 271 I CB -1.482 36.438 38.000 -0.133 0.000 1.034 271 I HN 0.442 nan 8.210 nan 0.000 0.405 272 E N 1.534 121.792 120.200 0.097 0.000 2.049 272 E HA -0.202 4.148 4.350 -0.001 0.000 0.198 272 E C 2.381 179.059 176.600 0.130 0.000 1.007 272 E CA 1.707 58.190 56.400 0.138 0.000 0.809 272 E CB -0.300 29.548 29.700 0.246 0.000 0.749 272 E HN 0.267 nan 8.360 nan 0.000 0.450 273 V N 0.950 120.947 119.914 0.138 0.000 2.324 273 V HA -0.294 3.825 4.120 -0.001 0.000 0.250 273 V C 2.529 178.772 176.094 0.248 0.000 1.060 273 V CA 2.310 64.718 62.300 0.180 0.000 1.042 273 V CB -0.805 31.098 31.823 0.134 0.000 0.650 273 V HN 0.358 nan 8.190 nan 0.000 0.450 274 T N -0.547 114.123 114.554 0.193 0.000 2.737 274 T HA -0.150 4.200 4.350 -0.001 0.000 0.265 274 T C 1.923 176.663 174.700 0.067 0.000 1.038 274 T CA 1.603 63.776 62.100 0.123 0.000 1.144 274 T CB -0.234 68.687 68.868 0.088 0.000 0.866 274 T HN 0.275 nan 8.240 nan 0.000 0.434 275 V N 1.779 121.728 119.914 0.058 0.000 2.255 275 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 275 V C 2.732 178.875 176.094 0.082 0.000 1.051 275 V CA 2.026 64.359 62.300 0.056 0.000 1.018 275 V CB -0.758 31.082 31.823 0.029 0.000 0.641 275 V HN 0.519 nan 8.190 nan 0.000 0.445 276 Q N -0.272 119.573 119.800 0.075 0.000 2.045 276 Q HA -0.346 3.993 4.340 -0.001 0.000 0.206 276 Q C 2.280 178.301 176.000 0.035 0.000 0.991 276 Q CA 2.769 58.608 55.803 0.060 0.000 0.851 276 Q CB -0.345 28.445 28.738 0.086 0.000 0.911 276 Q HN 0.861 nan 8.270 nan 0.000 0.418 277 H N -0.823 118.197 119.070 -0.082 0.000 2.321 277 H HA -0.197 4.358 4.556 -0.001 0.000 0.300 277 H C 1.859 177.094 175.328 -0.155 0.000 1.087 277 H CA 2.201 58.120 56.048 -0.215 0.000 1.319 277 H CB -0.683 28.652 29.762 -0.711 0.000 1.379 277 H HN 0.438 nan 8.280 nan 0.000 0.501 278 Y N 0.589 120.736 120.300 -0.255 0.000 2.081 278 Y HA -0.285 4.264 4.550 -0.001 0.000 0.280 278 Y C 2.344 178.116 175.900 -0.213 0.000 1.163 278 Y CA 2.123 60.086 58.100 -0.229 0.000 1.135 278 Y CB -0.386 38.016 38.460 -0.098 0.000 0.970 278 Y HN 0.229 nan 8.280 nan 0.000 0.498 279 L N 0.188 121.399 121.223 -0.021 0.000 2.012 279 L HA -0.277 4.063 4.340 -0.001 0.000 0.210 279 L C 2.568 179.342 176.870 -0.161 0.000 1.073 279 L CA 2.042 56.841 54.840 -0.068 0.000 0.748 279 L CB -0.666 41.395 42.059 0.004 0.000 0.891 279 L HN 0.189 nan 8.230 nan 0.000 0.431 280 K N 0.146 120.440 120.400 -0.177 0.000 2.032 280 K HA -0.187 4.132 4.320 -0.001 0.000 0.209 280 K C 1.989 178.445 176.600 -0.239 0.000 1.048 280 K CA 1.685 57.866 56.287 -0.177 0.000 0.927 280 K CB -0.143 32.266 32.500 -0.151 0.000 0.712 280 K HN 0.037 nan 8.250 nan 0.000 0.441 281 V N 1.477 121.157 119.914 -0.390 0.000 2.343 281 V HA -0.195 3.925 4.120 -0.001 0.000 0.247 281 V C 1.943 177.857 176.094 -0.300 0.000 1.051 281 V CA 1.932 64.008 62.300 -0.374 0.000 1.036 281 V CB -0.409 31.103 31.823 -0.518 0.000 0.654 281 V HN 0.428 nan 8.190 nan 0.000 0.451 282 E N -0.197 119.790 120.200 -0.355 0.000 2.485 282 E HA -0.009 4.341 4.350 -0.001 0.000 0.194 282 E C 0.595 177.093 176.600 -0.171 0.000 1.098 282 E CA 0.305 56.529 56.400 -0.293 0.000 0.878 282 E CB -0.085 29.389 29.700 -0.376 0.000 0.939 282 E HN 0.575 nan 8.360 nan 0.000 0.503 283 S N 0.770 116.380 115.700 -0.149 0.000 3.581 283 S HA -0.222 4.247 4.470 -0.001 0.000 0.354 283 S C 0.029 174.583 174.600 -0.076 0.000 1.059 283 S CA 1.110 59.250 58.200 -0.099 0.000 1.060 283 S CB -1.296 61.856 63.200 -0.080 0.000 0.908 283 S HN 0.618 nan 8.310 nan 0.000 0.475 284 Q N -2.284 117.469 119.800 -0.079 0.000 3.075 284 Q HA 0.378 4.718 4.340 -0.001 0.000 0.318 284 Q C -2.861 173.112 176.000 -0.046 0.000 0.907 284 Q CA -1.834 53.938 55.803 -0.052 0.000 0.882 284 Q CB 0.882 29.596 28.738 -0.040 0.000 1.386 284 Q HN 0.172 nan 8.270 nan 0.000 0.408 285 P HA -0.036 nan 4.420 nan 0.000 0.234 285 P C 1.013 178.298 177.300 -0.026 0.000 1.167 285 P CA 1.108 64.187 63.100 -0.035 0.000 0.763 285 P CB 0.321 32.002 31.700 -0.031 0.000 0.835 286 A N 0.052 122.858 122.820 -0.024 0.000 1.930 286 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 286 A C 2.238 179.808 177.584 -0.022 0.000 1.176 286 A CA 0.843 52.867 52.037 -0.021 0.000 0.632 286 A CB -0.564 18.425 19.000 -0.019 0.000 0.819 286 A HN 0.014 nan 8.150 nan 0.000 0.445 287 R N -0.255 120.233 120.500 -0.020 0.000 2.066 287 R HA -0.053 4.286 4.340 -0.001 0.000 0.232 287 R C 2.510 178.799 176.300 -0.019 0.000 1.131 287 R CA 1.261 57.351 56.100 -0.017 0.000 0.955 287 R CB -0.765 29.529 30.300 -0.010 0.000 0.851 287 R HN 0.481 nan 8.270 nan 0.000 0.432 288 A N 1.717 124.527 122.820 -0.016 0.000 1.892 288 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 288 A C 2.451 180.021 177.584 -0.022 0.000 1.188 288 A CA 2.094 54.124 52.037 -0.012 0.000 0.631 288 A CB -0.679 18.312 19.000 -0.014 0.000 0.822 288 A HN 0.406 nan 8.150 nan 0.000 0.447 289 A N 0.062 122.865 122.820 -0.028 0.000 1.902 289 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 289 A C 2.505 180.055 177.584 -0.057 0.000 1.181 289 A CA 2.392 54.406 52.037 -0.038 0.000 0.623 289 A CB -0.916 18.067 19.000 -0.029 0.000 0.818 289 A HN 0.971 nan 8.150 nan 0.000 0.443 290 S N -0.124 115.546 115.700 -0.049 0.000 2.387 290 S HA -0.035 4.434 4.470 -0.001 0.000 0.226 290 S C 1.850 176.405 174.600 -0.075 0.000 1.026 290 S CA 1.138 59.303 58.200 -0.059 0.000 0.972 290 S CB -0.684 62.489 63.200 -0.044 0.000 0.814 290 S HN 0.446 nan 8.310 nan 0.000 0.477 291 I N 2.253 122.786 120.570 -0.062 0.000 2.179 291 I HA -0.193 3.976 4.170 -0.001 0.000 0.242 291 I C 2.771 178.821 176.117 -0.112 0.000 1.088 291 I CA 1.660 62.920 61.300 -0.067 0.000 1.357 291 I CB -0.941 37.040 38.000 -0.032 0.000 1.051 291 I HN 0.329 nan 8.210 nan 0.000 0.409 292 T N 0.273 114.763 114.554 -0.106 0.000 2.684 292 T HA -0.191 4.158 4.350 -0.001 0.000 0.267 292 T C 2.018 176.544 174.700 -0.290 0.000 1.036 292 T CA 1.250 63.256 62.100 -0.157 0.000 1.148 292 T CB -0.319 68.495 68.868 -0.090 0.000 0.863 292 T HN 0.279 nan 8.240 nan 0.000 0.436 293 R N 0.824 121.187 120.500 -0.228 0.000 2.105 293 R HA -0.040 4.300 4.340 -0.001 0.000 0.239 293 R C 2.815 178.976 176.300 -0.233 0.000 1.135 293 R CA 1.317 57.276 56.100 -0.234 0.000 0.967 293 R CB -0.511 29.706 30.300 -0.138 0.000 0.861 293 R HN 0.407 nan 8.270 nan 0.000 0.442 294 A N 0.607 123.309 122.820 -0.197 0.000 1.858 294 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 294 A C 2.230 179.665 177.584 -0.249 0.000 1.190 294 A CA 1.791 53.722 52.037 -0.177 0.000 0.617 294 A CB -0.620 18.299 19.000 -0.134 0.000 0.827 294 A HN 0.252 nan 8.150 nan 0.000 0.443 295 S N -0.195 115.295 115.700 -0.349 0.000 2.392 295 S HA -0.252 4.217 4.470 -0.001 0.000 0.232 295 S C 1.980 176.118 174.600 -0.769 0.000 1.041 295 S CA 1.711 59.583 58.200 -0.548 0.000 1.026 295 S CB -0.419 62.215 63.200 -0.944 0.000 0.845 295 S HN 0.594 nan 8.310 nan 0.000 0.465 296 R N 0.164 120.228 120.500 -0.727 0.000 2.117 296 R HA -0.081 4.258 4.340 -0.001 0.000 0.243 296 R C 1.951 178.141 176.300 -0.184 0.000 1.143 296 R CA 1.574 57.342 56.100 -0.555 0.000 0.968 296 R CB -0.368 29.549 30.300 -0.639 0.000 0.863 296 R HN 0.426 nan 8.270 nan 0.000 0.444 297 I N -0.717 119.752 120.570 -0.169 0.000 2.729 297 I HA -0.021 4.149 4.170 -0.001 0.000 0.256 297 I C 2.412 178.472 176.117 -0.095 0.000 1.115 297 I CA 0.561 61.817 61.300 -0.073 0.000 1.446 297 I CB -0.208 37.758 38.000 -0.056 0.000 1.176 297 I HN 0.082 nan 8.210 nan 0.000 0.446 298 A N 1.152 123.885 122.820 -0.146 0.000 1.859 298 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 298 A C 2.178 179.646 177.584 -0.192 0.000 1.198 298 A CA 1.818 53.755 52.037 -0.166 0.000 0.629 298 A CB -1.300 17.574 19.000 -0.210 0.000 0.830 298 A HN 0.312 nan 8.150 nan 0.000 0.446 299 F N 0.341 120.040 119.950 -0.419 0.000 2.043 299 F HA -0.170 4.356 4.527 -0.001 0.000 0.297 299 F C -0.108 175.431 175.800 -0.435 0.000 1.118 299 F CA 2.668 60.358 58.000 -0.516 0.000 1.202 299 F CB -1.368 37.018 39.000 -1.024 0.000 0.965 299 F HN 0.224 nan 8.300 nan 0.000 0.482 300 P HA -0.110 nan 4.420 nan 0.000 0.217 300 P C 1.917 179.345 177.300 0.215 0.000 1.150 300 P CA 1.231 64.371 63.100 0.067 0.000 0.832 300 P CB -0.044 31.726 31.700 0.117 0.000 0.787 301 V N -0.129 119.845 119.914 0.100 0.000 2.261 301 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 301 V C 2.485 178.655 176.094 0.127 0.000 1.047 301 V CA 1.916 64.271 62.300 0.091 0.000 1.015 301 V CB -1.209 30.630 31.823 0.027 0.000 0.642 301 V HN -0.056 nan 8.190 nan 0.000 0.446 302 V N -0.782 119.204 119.914 0.120 0.000 2.490 302 V HA -0.273 3.847 4.120 -0.001 0.000 0.250 302 V C 2.084 178.414 176.094 0.394 0.000 1.061 302 V CA 2.335 64.731 62.300 0.160 0.000 1.064 302 V CB -0.802 31.021 31.823 0.000 0.000 0.670 302 V HN 0.566 nan 8.190 nan 0.000 0.461 303 F N -0.007 120.181 119.950 0.396 0.000 2.075 303 F HA -0.164 4.363 4.527 -0.001 0.000 0.297 303 F C 2.257 178.178 175.800 0.202 0.000 1.113 303 F CA 1.686 59.865 58.000 0.298 0.000 1.218 303 F CB -0.085 39.073 39.000 0.264 0.000 0.984 303 F HN 0.049 nan 8.300 nan 0.000 0.472 304 L N 0.462 121.801 121.223 0.194 0.000 2.046 304 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 304 L C 2.154 179.038 176.870 0.024 0.000 1.077 304 L CA 1.702 56.589 54.840 0.078 0.000 0.747 304 L CB -0.906 41.246 42.059 0.155 0.000 0.896 304 L HN 0.300 nan 8.230 nan 0.000 0.432 305 L N 0.021 121.283 121.223 0.064 0.000 1.994 305 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 305 L C 2.933 179.833 176.870 0.050 0.000 1.071 305 L CA 1.463 56.333 54.840 0.051 0.000 0.745 305 L CB -0.998 41.094 42.059 0.055 0.000 0.892 305 L HN 0.328 nan 8.230 nan 0.000 0.431 306 A N 0.361 123.222 122.820 0.069 0.000 1.917 306 A HA -0.283 4.036 4.320 -0.001 0.000 0.219 306 A C 1.983 179.589 177.584 0.038 0.000 1.182 306 A CA 2.452 54.542 52.037 0.089 0.000 0.633 306 A CB -0.833 18.276 19.000 0.181 0.000 0.819 306 A HN 0.475 nan 8.150 nan 0.000 0.448 307 N N -0.377 118.262 118.700 -0.102 0.000 2.120 307 N HA -0.080 4.660 4.740 -0.001 0.000 0.188 307 N C 1.541 177.088 175.510 0.063 0.000 1.024 307 N CA 1.604 54.599 53.050 -0.092 0.000 0.852 307 N CB -0.351 37.971 38.487 -0.274 0.000 1.003 307 N HN 0.550 nan 8.380 nan 0.000 0.424 308 I N 0.523 121.124 120.570 0.052 0.000 2.127 308 I HA -0.275 3.895 4.170 -0.001 0.000 0.241 308 I C 1.793 178.014 176.117 0.174 0.000 1.075 308 I CA 1.055 62.411 61.300 0.093 0.000 1.334 308 I CB -0.303 37.728 38.000 0.051 0.000 1.040 308 I HN 0.147 nan 8.210 nan 0.000 0.405 309 I N 0.287 120.952 120.570 0.158 0.000 2.151 309 I HA -0.344 3.826 4.170 -0.001 0.000 0.243 309 I C 2.483 178.796 176.117 0.327 0.000 1.080 309 I CA 1.623 63.052 61.300 0.216 0.000 1.339 309 I CB -0.405 37.690 38.000 0.158 0.000 1.039 309 I HN 0.219 nan 8.210 nan 0.000 0.409 310 L N 0.265 121.681 121.223 0.322 0.000 2.017 310 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 310 L C 2.876 180.098 176.870 0.587 0.000 1.073 310 L CA 1.432 56.555 54.840 0.471 0.000 0.745 310 L CB -0.727 41.572 42.059 0.400 0.000 0.894 310 L HN 0.269 nan 8.230 nan 0.000 0.432 311 A N -0.298 122.803 122.820 0.468 0.000 1.940 311 A HA -0.287 4.032 4.320 -0.001 0.000 0.219 311 A C 2.157 179.955 177.584 0.356 0.000 1.176 311 A CA 1.639 53.899 52.037 0.372 0.000 0.631 311 A CB -0.835 18.259 19.000 0.157 0.000 0.814 311 A HN 0.428 nan 8.150 nan 0.000 0.446 312 F N 0.533 120.598 119.950 0.193 0.000 2.051 312 F HA -0.140 4.387 4.527 -0.001 0.000 0.296 312 F C 1.975 177.847 175.800 0.120 0.000 1.122 312 F CA 1.858 59.936 58.000 0.129 0.000 1.201 312 F CB -0.231 38.819 39.000 0.084 0.000 0.978 312 F HN 0.126 nan 8.300 nan 0.000 0.472 313 L N -0.905 120.362 121.223 0.072 0.000 2.127 313 L HA -0.246 4.093 4.340 -0.001 0.000 0.211 313 L C 2.181 178.872 176.870 -0.298 0.000 1.089 313 L CA 1.391 56.158 54.840 -0.123 0.000 0.757 313 L CB -0.725 41.351 42.059 0.028 0.000 0.899 313 L HN 0.212 nan 8.230 nan 0.000 0.434 314 F N -1.971 117.896 119.950 -0.138 0.000 2.619 314 F HA 0.132 4.658 4.527 -0.001 0.000 0.293 314 F C 0.868 176.245 175.800 -0.703 0.000 1.119 314 F CA 0.083 57.847 58.000 -0.394 0.000 1.445 314 F CB 0.283 39.030 39.000 -0.421 0.000 1.119 314 F HN -0.176 nan 8.300 nan 0.000 0.573 315 F N 0.000 119.873 119.950 -0.128 0.000 2.286 315 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 315 F CA 0.000 57.900 58.000 -0.168 0.000 1.383 315 F CB 0.000 38.879 39.000 -0.201 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574