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_B 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 0.000 176.198 176.094 0.174 0.000 1.182 5 V CA 0.000 62.390 62.300 0.150 0.000 1.235 5 V CB 0.000 31.925 31.823 0.171 0.000 1.184 6 S N 3.930 119.706 115.700 0.128 0.000 2.615 6 S HA 0.889 5.355 4.470 -0.006 0.000 0.269 6 S C -3.336 170.983 174.600 -0.468 0.000 1.161 6 S CA -1.219 56.985 58.200 0.006 0.000 0.817 6 S CB 2.211 65.393 63.200 -0.031 0.000 1.131 6 S HN 0.862 nan 8.310 nan 0.000 0.467 7 P HA 0.258 nan 4.420 nan 0.000 0.267 7 P C -2.613 174.219 177.300 -0.779 0.000 1.200 7 P CA -0.726 61.633 63.100 -1.235 0.000 0.772 7 P CB -0.966 30.338 31.700 -0.661 0.000 0.855 8 P HA 0.207 nan 4.420 nan 0.000 0.271 8 P C -2.470 174.680 177.300 -0.250 0.000 1.216 8 P CA -1.390 61.501 63.100 -0.348 0.000 0.776 8 P CB -0.763 30.814 31.700 -0.205 0.000 0.881 9 P HA 0.384 nan 4.420 nan 0.000 0.284 9 P C -2.562 174.689 177.300 -0.082 0.000 1.258 9 P CA -2.169 60.861 63.100 -0.116 0.000 0.824 9 P CB -0.822 30.825 31.700 -0.090 0.000 1.038 10 P HA 0.202 nan 4.420 nan 0.000 0.275 10 P C 1.108 178.387 177.300 -0.036 0.000 1.227 10 P CA -0.368 62.704 63.100 -0.047 0.000 0.781 10 P CB 0.464 32.139 31.700 -0.042 0.000 0.906 11 I N 0.216 120.770 120.570 -0.027 0.000 2.133 11 I HA -0.111 4.056 4.170 -0.006 0.000 0.238 11 I C 1.385 177.490 176.117 -0.020 0.000 1.074 11 I CA 1.291 62.578 61.300 -0.021 0.000 1.342 11 I CB -1.065 36.925 38.000 -0.017 0.000 1.053 11 I HN 0.244 nan 8.210 nan 0.000 0.404 12 A N 0.576 123.386 122.820 -0.018 0.000 3.585 12 A HA 0.166 4.483 4.320 -0.006 0.000 0.191 12 A C 0.456 178.028 177.584 -0.020 0.000 1.981 12 A CA 1.014 53.041 52.037 -0.016 0.000 1.145 12 A CB -0.560 18.432 19.000 -0.013 0.000 1.217 12 A HN 0.523 nan 8.150 nan 0.000 0.404 13 D N -0.748 119.641 120.400 -0.018 0.000 3.078 13 D HA 0.147 4.783 4.640 -0.006 0.000 0.363 13 D C -0.584 175.704 176.300 -0.019 0.000 1.391 13 D CA -0.289 53.698 54.000 -0.021 0.000 0.754 13 D CB 0.042 40.830 40.800 -0.020 0.000 1.238 13 D HN 0.430 nan 8.370 nan 0.000 0.500 14 E N 0.535 120.725 120.200 -0.018 0.000 2.283 14 E HA 0.467 4.813 4.350 -0.006 0.000 0.271 14 E C -2.509 174.082 176.600 -0.016 0.000 1.031 14 E CA -1.797 54.595 56.400 -0.013 0.000 0.868 14 E CB 0.867 30.564 29.700 -0.006 0.000 1.094 14 E HN 0.071 nan 8.360 nan 0.000 0.401 15 P HA 0.173 nan 4.420 nan 0.000 0.276 15 P C -0.385 176.915 177.300 -0.001 0.000 1.244 15 P CA -0.780 62.311 63.100 -0.015 0.000 0.801 15 P CB 0.581 32.273 31.700 -0.015 0.000 1.006 16 L N 1.511 122.734 121.223 -0.000 0.000 2.361 16 L HA 0.235 4.571 4.340 -0.006 0.000 0.278 16 L C -0.009 176.896 176.870 0.059 0.000 1.113 16 L CA 0.748 55.609 54.840 0.033 0.000 0.849 16 L CB -0.267 41.808 42.059 0.028 0.000 1.155 16 L HN 0.276 nan 8.230 nan 0.000 0.452 17 T N 5.441 120.047 114.554 0.086 0.000 2.747 17 T HA 0.364 4.710 4.350 -0.006 0.000 0.301 17 T C -0.357 174.433 174.700 0.150 0.000 0.952 17 T CA -0.279 61.876 62.100 0.091 0.000 0.983 17 T CB 0.231 69.139 68.868 0.068 0.000 0.930 17 T HN 0.370 nan 8.240 nan 0.000 0.494 18 V N 6.764 126.753 119.914 0.125 0.000 2.348 18 V HA 0.267 4.384 4.120 -0.006 0.000 0.270 18 V C 0.686 176.862 176.094 0.138 0.000 1.037 18 V CA -1.080 61.316 62.300 0.160 0.000 0.872 18 V CB 0.577 32.424 31.823 0.039 0.000 1.002 18 V HN 0.768 nan 8.190 nan 0.000 0.464 19 N N 3.302 122.108 118.700 0.176 0.000 2.530 19 N HA 0.333 5.069 4.740 -0.006 0.000 0.273 19 N C 0.240 175.852 175.510 0.170 0.000 1.173 19 N CA 0.072 53.212 53.050 0.151 0.000 0.967 19 N CB 1.911 40.481 38.487 0.139 0.000 1.109 19 N HN 0.811 nan 8.380 nan 0.000 0.453 20 T N -1.782 112.878 114.554 0.177 0.000 2.926 20 T HA 0.815 5.161 4.350 -0.006 0.000 0.289 20 T C -0.002 174.869 174.700 0.286 0.000 1.054 20 T CA -0.955 61.277 62.100 0.219 0.000 1.015 20 T CB 2.142 71.147 68.868 0.229 0.000 1.167 20 T HN 0.476 nan 8.240 nan 0.000 0.526 21 G N 0.652 109.633 108.800 0.302 0.000 2.682 21 G HA2 0.539 4.495 3.960 -0.006 0.000 0.300 21 G HA3 0.539 4.495 3.960 -0.006 0.000 0.300 21 G C -1.499 173.575 174.900 0.290 0.000 1.396 21 G CA -0.839 44.465 45.100 0.341 0.000 1.104 21 G HN 0.898 nan 8.290 nan 0.000 0.587 22 I N 1.946 122.690 120.570 0.291 0.000 2.389 22 I HA 0.344 4.510 4.170 -0.006 0.000 0.288 22 I C -1.178 175.277 176.117 0.563 0.000 0.999 22 I CA -0.957 60.547 61.300 0.340 0.000 1.129 22 I CB 2.046 40.104 38.000 0.096 0.000 1.288 22 I HN 0.561 nan 8.210 nan 0.000 0.444 23 Y N 7.530 128.039 120.300 0.348 0.000 2.447 23 Y HA 0.494 5.040 4.550 -0.006 0.000 0.325 23 Y C -0.561 175.386 175.900 0.080 0.000 0.976 23 Y CA -0.766 57.501 58.100 0.279 0.000 1.280 23 Y CB 0.850 39.508 38.460 0.330 0.000 1.104 23 Y HN 0.384 nan 8.280 nan 0.000 0.486 24 L N 7.462 128.459 121.223 -0.378 0.000 2.513 24 L HA 0.071 4.407 4.340 -0.006 0.000 0.272 24 L C 0.649 177.257 176.870 -0.436 0.000 1.187 24 L CA 0.586 55.154 54.840 -0.454 0.000 0.895 24 L CB 0.514 42.228 42.059 -0.575 0.000 1.147 24 L HN 0.776 nan 8.230 nan 0.000 0.483 25 I N 0.396 120.785 120.570 -0.303 0.000 2.947 25 I HA 0.124 4.290 4.170 -0.006 0.000 0.263 25 I C 0.508 176.528 176.117 -0.161 0.000 1.130 25 I CA 0.577 61.748 61.300 -0.215 0.000 1.448 25 I CB 0.326 38.166 38.000 -0.267 0.000 1.222 25 I HN 0.564 nan 8.210 nan 0.000 0.453 26 E N 0.135 120.242 120.200 -0.154 0.000 2.314 26 E HA 0.396 4.742 4.350 -0.006 0.000 0.272 26 E C -1.724 174.882 176.600 0.011 0.000 0.884 26 E CA -0.409 55.955 56.400 -0.060 0.000 0.753 26 E CB 2.781 32.445 29.700 -0.061 0.000 1.213 26 E HN -0.036 nan 8.360 nan 0.000 0.432 27 C N 3.549 122.850 119.300 0.001 0.000 2.397 27 C HA 0.778 5.234 4.460 -0.006 0.000 0.325 27 C C -1.311 173.681 174.990 0.003 0.000 1.201 27 C CA -0.461 58.534 59.018 -0.040 0.000 1.377 27 C CB -0.635 27.003 27.740 -0.171 0.000 2.038 27 C HN 0.712 nan 8.230 nan 0.000 0.457 28 Y N 0.092 120.277 120.300 -0.192 0.000 2.764 28 Y HA 0.645 5.192 4.550 -0.006 0.000 0.331 28 Y C 0.269 176.128 175.900 -0.068 0.000 1.280 28 Y CA -1.185 56.803 58.100 -0.186 0.000 1.065 28 Y CB -0.013 38.333 38.460 -0.191 0.000 1.319 28 Y HN 0.491 nan 8.280 nan 0.000 0.453 29 S N 0.316 116.056 115.700 0.066 0.000 3.550 29 S HA -0.240 4.227 4.470 -0.006 0.000 0.372 29 S C -0.433 174.173 174.600 0.011 0.000 0.966 29 S CA 0.804 59.022 58.200 0.031 0.000 1.229 29 S CB -1.485 61.725 63.200 0.017 0.000 0.917 29 S HN 0.743 nan 8.310 nan 0.000 0.496 30 L N 2.138 123.386 121.223 0.043 0.000 2.433 30 L HA 0.213 4.550 4.340 -0.006 0.000 0.284 30 L C 0.224 177.186 176.870 0.154 0.000 1.120 30 L CA -0.144 54.722 54.840 0.043 0.000 0.879 30 L CB 0.363 42.321 42.059 -0.168 0.000 1.232 30 L HN 0.174 nan 8.230 nan 0.000 0.454 31 D N 3.921 124.402 120.400 0.134 0.000 2.347 31 D HA 0.022 4.658 4.640 -0.006 0.000 0.235 31 D C 0.549 176.972 176.300 0.205 0.000 1.149 31 D CA -0.140 53.951 54.000 0.151 0.000 0.850 31 D CB 1.077 41.933 40.800 0.092 0.000 1.061 31 D HN 0.581 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 -0.151 4.486 4.640 -0.006 0.000 0.195 32 D C 1.533 177.982 176.300 0.247 0.000 0.989 32 D CA 0.890 55.130 54.000 0.399 0.000 0.827 32 D CB 0.449 41.528 40.800 0.465 0.000 0.966 32 D HN 0.467 nan 8.370 nan 0.000 0.456 33 K N 0.608 121.057 120.400 0.082 0.000 2.009 33 K HA -0.117 4.200 4.320 -0.006 0.000 0.210 33 K C 2.073 178.698 176.600 0.041 0.000 1.049 33 K CA 1.295 57.578 56.287 -0.008 0.000 0.929 33 K CB -0.053 32.438 32.500 -0.015 0.000 0.714 33 K HN -0.010 nan 8.250 nan 0.000 0.440 34 A N 0.605 123.467 122.820 0.070 0.000 2.066 34 A HA -0.084 4.233 4.320 -0.006 0.000 0.218 34 A C 0.151 177.794 177.584 0.099 0.000 1.157 34 A CA 0.864 52.941 52.037 0.065 0.000 0.670 34 A CB -0.136 18.892 19.000 0.047 0.000 0.804 34 A HN 0.495 nan 8.150 nan 0.000 0.453 35 E N -0.131 120.163 120.200 0.158 0.000 2.271 35 E HA -0.152 4.194 4.350 -0.006 0.000 0.223 35 E C 0.002 176.683 176.600 0.135 0.000 1.223 35 E CA 0.607 57.118 56.400 0.185 0.000 0.704 35 E CB -1.913 27.911 29.700 0.206 0.000 1.194 35 E HN 0.817 nan 8.360 nan 0.000 0.375 36 T N -1.752 112.870 114.554 0.113 0.000 2.906 36 T HA 0.805 5.151 4.350 -0.006 0.000 0.295 36 T C -0.595 174.167 174.700 0.103 0.000 1.075 36 T CA -0.857 61.279 62.100 0.058 0.000 1.005 36 T CB 1.794 70.649 68.868 -0.023 0.000 1.136 36 T HN 0.378 nan 8.240 nan 0.000 0.498 37 F N -1.126 118.734 119.950 -0.150 0.000 2.631 37 F HA 0.799 5.323 4.527 -0.006 0.000 0.308 37 F C -1.245 174.362 175.800 -0.322 0.000 1.097 37 F CA -1.264 56.593 58.000 -0.239 0.000 0.952 37 F CB 1.613 40.450 39.000 -0.272 0.000 1.307 37 F HN 0.639 nan 8.300 nan 0.000 0.450 38 K N 2.377 122.509 120.400 -0.448 0.000 2.138 38 K HA 0.751 5.068 4.320 -0.006 0.000 0.263 38 K C -1.534 174.610 176.600 -0.759 0.000 0.965 38 K CA -1.195 54.618 56.287 -0.789 0.000 0.868 38 K CB 2.611 34.408 32.500 -1.172 0.000 1.083 38 K HN 0.629 nan 8.250 nan 0.000 0.443 39 V N 2.359 121.934 119.914 -0.565 0.000 2.876 39 V HA 0.391 4.507 4.120 -0.006 0.000 0.312 39 V C -1.478 174.442 176.094 -0.290 0.000 1.085 39 V CA -0.736 61.368 62.300 -0.327 0.000 0.945 39 V CB 2.128 33.818 31.823 -0.221 0.000 1.017 39 V HN 0.803 nan 8.190 nan 0.000 0.428 40 N N 3.711 122.262 118.700 -0.249 0.000 2.504 40 N HA 0.801 5.538 4.740 -0.006 0.000 0.280 40 N C -0.951 174.259 175.510 -0.500 0.000 1.052 40 N CA 0.265 53.109 53.050 -0.342 0.000 0.887 40 N CB 1.978 40.392 38.487 -0.122 0.000 1.323 40 N HN 1.018 nan 8.380 nan 0.000 0.509 41 A N 2.208 124.528 122.820 -0.833 0.000 2.588 41 A HA 0.692 5.008 4.320 -0.006 0.000 0.290 41 A C -1.741 175.619 177.584 -0.374 0.000 1.136 41 A CA -0.518 51.160 52.037 -0.598 0.000 0.681 41 A CB 0.814 19.529 19.000 -0.476 0.000 1.282 41 A HN 0.379 nan 8.150 nan 0.000 0.421 42 F N 0.207 120.197 119.950 0.068 0.000 2.404 42 F HA 0.573 5.097 4.527 -0.006 0.000 0.345 42 F C 0.027 176.058 175.800 0.386 0.000 1.110 42 F CA -0.757 57.373 58.000 0.216 0.000 1.130 42 F CB 1.684 40.808 39.000 0.207 0.000 1.129 42 F HN 0.389 nan 8.300 nan 0.000 0.500 43 L N 4.295 125.926 121.223 0.679 0.000 2.280 43 L HA 0.533 4.870 4.340 -0.006 0.000 0.287 43 L C -0.234 176.868 176.870 0.386 0.000 1.023 43 L CA -0.185 54.964 54.840 0.516 0.000 0.819 43 L CB 1.101 43.419 42.059 0.432 0.000 1.212 43 L HN 0.532 nan 8.230 nan 0.000 0.420 44 S N 6.399 122.284 115.700 0.309 0.000 2.437 44 S HA 0.809 5.275 4.470 -0.006 0.000 0.305 44 S C -0.837 173.936 174.600 0.289 0.000 1.109 44 S CA -0.690 57.669 58.200 0.265 0.000 1.099 44 S CB 0.776 64.085 63.200 0.181 0.000 1.004 44 S HN 0.626 nan 8.310 nan 0.000 0.475 45 L N 2.760 124.214 121.223 0.384 0.000 2.386 45 L HA 0.710 5.046 4.340 -0.006 0.000 0.271 45 L C -0.296 176.840 176.870 0.444 0.000 0.993 45 L CA -0.593 54.469 54.840 0.369 0.000 0.819 45 L CB 2.355 44.565 42.059 0.252 0.000 1.294 45 L HN 0.749 nan 8.230 nan 0.000 0.414 46 S N 2.367 118.316 115.700 0.415 0.000 2.677 46 S HA 0.719 5.186 4.470 -0.006 0.000 0.283 46 S C -1.800 173.031 174.600 0.386 0.000 1.159 46 S CA -0.521 57.842 58.200 0.272 0.000 1.001 46 S CB 0.822 64.097 63.200 0.125 0.000 1.032 46 S HN 0.549 nan 8.310 nan 0.000 0.487 47 W N 3.259 124.609 121.300 0.084 0.000 3.167 47 W HA 0.723 5.379 4.660 -0.006 0.000 0.324 47 W C -1.403 175.167 176.519 0.085 0.000 1.230 47 W CA -1.075 56.325 57.345 0.091 0.000 1.184 47 W CB 0.630 30.176 29.460 0.142 0.000 1.414 47 W HN 0.571 nan 8.180 nan 0.000 0.551 48 K N 2.126 122.590 120.400 0.107 0.000 2.227 48 K HA 0.268 4.584 4.320 -0.006 0.000 0.280 48 K C -1.192 175.450 176.600 0.071 0.000 1.041 48 K CA -0.150 56.134 56.287 -0.005 0.000 0.905 48 K CB 0.954 33.464 32.500 0.016 0.000 1.068 48 K HN 0.453 nan 8.250 nan 0.000 0.470 49 D N 4.017 124.410 120.400 -0.011 0.000 2.420 49 D HA 0.227 4.864 4.640 -0.006 0.000 0.255 49 D C 0.285 176.587 176.300 0.004 0.000 1.185 49 D CA -0.337 53.694 54.000 0.052 0.000 0.904 49 D CB 0.722 41.614 40.800 0.154 0.000 1.102 49 D HN 0.611 nan 8.370 nan 0.000 0.534 50 R N 1.539 122.038 120.500 -0.002 0.000 2.152 50 R HA -0.015 4.321 4.340 -0.006 0.000 0.232 50 R C 1.744 178.049 176.300 0.008 0.000 1.117 50 R CA 0.881 56.978 56.100 -0.005 0.000 0.981 50 R CB 0.267 30.559 30.300 -0.013 0.000 0.870 50 R HN 0.330 nan 8.270 nan 0.000 0.451 51 R N 0.198 120.702 120.500 0.005 0.000 2.200 51 R HA -0.105 4.231 4.340 -0.006 0.000 0.234 51 R C 1.508 177.833 176.300 0.041 0.000 1.127 51 R CA 0.939 57.048 56.100 0.015 0.000 0.989 51 R CB -0.118 30.182 30.300 0.000 0.000 0.869 51 R HN 0.242 nan 8.270 nan 0.000 0.459 52 L N 0.364 121.614 121.223 0.046 0.000 2.592 52 L HA 0.238 4.575 4.340 -0.006 0.000 0.227 52 L C 0.738 177.750 176.870 0.237 0.000 1.127 52 L CA -0.650 54.245 54.840 0.091 0.000 0.884 52 L CB -0.071 41.981 42.059 -0.013 0.000 1.065 52 L HN 0.044 nan 8.230 nan 0.000 0.457 53 A N 1.383 124.294 122.820 0.151 0.000 2.520 53 A HA 0.339 4.655 4.320 -0.006 0.000 0.235 53 A C -0.334 177.392 177.584 0.237 0.000 1.065 53 A CA 0.317 52.422 52.037 0.113 0.000 0.764 53 A CB -0.169 18.839 19.000 0.014 0.000 1.002 53 A HN 0.328 nan 8.150 nan 0.000 0.502 54 F N -0.771 119.197 119.950 0.030 0.000 2.668 54 F HA 0.628 5.151 4.527 -0.007 0.000 0.309 54 F C -1.063 174.747 175.800 0.018 0.000 1.117 54 F CA -1.608 56.410 58.000 0.031 0.000 0.951 54 F CB 1.291 40.319 39.000 0.048 0.000 1.323 54 F HN 0.377 nan 8.300 nan 0.000 0.451 55 D N 2.643 123.139 120.400 0.159 0.000 2.317 55 D HA 0.427 5.063 4.640 -0.006 0.000 0.234 55 D C -1.974 174.429 176.300 0.171 0.000 1.112 55 D CA -2.487 51.553 54.000 0.066 0.000 0.840 55 D CB 2.051 42.883 40.800 0.053 0.000 1.078 55 D HN 0.241 nan 8.370 nan 0.000 0.486 56 P HA -0.114 nan 4.420 nan 0.000 0.222 56 P C 1.485 178.844 177.300 0.100 0.000 1.147 56 P CA 0.364 63.565 63.100 0.169 0.000 0.790 56 P CB 0.507 32.264 31.700 0.095 0.000 0.780 57 V N 0.421 120.372 119.914 0.062 0.000 2.229 57 V HA -0.216 3.900 4.120 -0.006 0.000 0.243 57 V C 2.381 178.504 176.094 0.047 0.000 1.042 57 V CA 1.801 64.126 62.300 0.041 0.000 1.000 57 V CB -0.907 30.931 31.823 0.025 0.000 0.637 57 V HN 0.059 nan 8.190 nan 0.000 0.446 58 R N 0.590 121.124 120.500 0.056 0.000 2.285 58 R HA -0.057 4.279 4.340 -0.006 0.000 0.213 58 R C 1.989 178.323 176.300 0.057 0.000 1.068 58 R CA 1.393 57.524 56.100 0.052 0.000 1.004 58 R CB -0.221 30.111 30.300 0.053 0.000 0.873 58 R HN 0.692 nan 8.270 nan 0.000 0.467 59 S N -2.341 113.408 115.700 0.081 0.000 2.666 59 S HA 0.236 4.703 4.470 -0.006 0.000 0.239 59 S C 1.358 175.974 174.600 0.026 0.000 1.031 59 S CA 0.254 58.485 58.200 0.051 0.000 1.015 59 S CB 1.211 64.449 63.200 0.063 0.000 0.981 59 S HN 0.383 nan 8.310 nan 0.000 0.547 60 G N 1.716 110.543 108.800 0.045 0.000 2.609 60 G HA2 -0.333 3.623 3.960 -0.006 0.000 0.235 60 G HA3 -0.333 3.623 3.960 -0.006 0.000 0.235 60 G C 0.305 175.228 174.900 0.039 0.000 1.177 60 G CA 0.491 45.609 45.100 0.029 0.000 0.707 60 G HN 1.686 nan 8.290 nan 0.000 0.513 61 V N -1.120 118.816 119.914 0.037 0.000 2.498 61 V HA 0.714 4.830 4.120 -0.006 0.000 0.279 61 V C 1.492 177.689 176.094 0.172 0.000 1.048 61 V CA 0.306 62.633 62.300 0.045 0.000 0.967 61 V CB 1.339 33.133 31.823 -0.049 0.000 0.988 61 V HN 0.374 nan 8.190 nan 0.000 0.473 62 R N 2.766 123.351 120.500 0.142 0.000 2.115 62 R HA 0.187 4.523 4.340 -0.006 0.000 0.230 62 R C 0.016 176.489 176.300 0.288 0.000 1.111 62 R CA 0.889 57.091 56.100 0.171 0.000 0.976 62 R CB 0.152 30.501 30.300 0.081 0.000 0.870 62 R HN 0.657 nan 8.270 nan 0.000 0.445 63 V N 0.887 120.944 119.914 0.238 0.000 2.789 63 V HA 0.250 4.367 4.120 -0.006 0.000 0.311 63 V C -0.618 175.490 176.094 0.023 0.000 1.073 63 V CA -0.988 61.465 62.300 0.255 0.000 0.921 63 V CB 2.404 34.303 31.823 0.128 0.000 1.009 63 V HN 0.025 nan 8.190 nan 0.000 0.426 64 K N 1.571 121.907 120.400 -0.106 0.000 2.138 64 K HA 0.622 4.939 4.320 -0.006 0.000 0.263 64 K C -0.633 175.868 176.600 -0.164 0.000 0.965 64 K CA -0.489 55.581 56.287 -0.363 0.000 0.868 64 K CB 1.937 34.018 32.500 -0.698 0.000 1.083 64 K HN 0.655 nan 8.250 nan 0.000 0.443 65 T N 2.548 116.944 114.554 -0.264 0.000 2.771 65 T HA 0.410 4.757 4.350 -0.006 0.000 0.281 65 T C -1.190 173.361 174.700 -0.248 0.000 0.982 65 T CA -0.336 61.679 62.100 -0.141 0.000 0.978 65 T CB 0.195 68.997 68.868 -0.110 0.000 0.930 65 T HN 0.265 nan 8.240 nan 0.000 0.447 66 Y N 1.114 121.404 120.300 -0.016 0.000 2.524 66 Y HA 0.421 4.968 4.550 -0.005 0.000 0.344 66 Y C 0.610 176.529 175.900 0.032 0.000 1.012 66 Y CA -1.199 56.906 58.100 0.010 0.000 1.068 66 Y CB 1.345 39.826 38.460 0.035 0.000 1.249 66 Y HN 0.415 nan 8.280 nan 0.000 0.468 67 E N 3.467 123.793 120.200 0.211 0.000 2.283 67 E HA 0.168 4.514 4.350 -0.006 0.000 0.278 67 E C -1.832 174.868 176.600 0.166 0.000 1.027 67 E CA -1.796 54.688 56.400 0.142 0.000 0.843 67 E CB 1.290 31.047 29.700 0.095 0.000 1.062 67 E HN 0.396 nan 8.360 nan 0.000 0.401 68 P HA -0.284 nan 4.420 nan 0.000 0.219 68 P C 1.081 178.448 177.300 0.113 0.000 1.161 68 P CA 1.703 64.896 63.100 0.155 0.000 0.909 68 P CB 0.216 32.002 31.700 0.142 0.000 0.793 69 E N -0.215 120.040 120.200 0.092 0.000 2.204 69 E HA -0.152 4.194 4.350 -0.006 0.000 0.195 69 E C 1.953 178.606 176.600 0.090 0.000 0.990 69 E CA 1.631 58.075 56.400 0.073 0.000 0.821 69 E CB -1.338 28.399 29.700 0.061 0.000 0.750 69 E HN 0.245 nan 8.360 nan 0.000 0.477 70 A N 2.068 124.962 122.820 0.123 0.000 1.969 70 A HA 0.099 4.415 4.320 -0.006 0.000 0.218 70 A C 1.747 179.397 177.584 0.110 0.000 1.169 70 A CA 1.170 53.296 52.037 0.149 0.000 0.635 70 A CB -0.554 18.600 19.000 0.256 0.000 0.810 70 A HN 0.448 nan 8.150 nan 0.000 0.445 71 I N -7.172 113.452 120.570 0.090 0.000 2.957 71 I HA 0.663 4.830 4.170 -0.006 0.000 0.310 71 I C -0.433 175.787 176.117 0.171 0.000 1.063 71 I CA -1.436 59.908 61.300 0.074 0.000 1.033 71 I CB 1.316 39.268 38.000 -0.081 0.000 1.230 71 I HN 0.225 nan 8.210 nan 0.000 0.447 72 W N 4.994 126.328 121.300 0.056 0.000 2.266 72 W HA 0.657 5.315 4.660 -0.004 0.000 0.317 72 W C -1.331 175.250 176.519 0.103 0.000 1.310 72 W CA -0.158 57.214 57.345 0.045 0.000 1.207 72 W CB 0.624 30.104 29.460 0.033 0.000 1.199 72 W HN 0.350 nan 8.180 nan 0.000 0.544 73 I N 9.211 129.307 120.570 -0.789 0.000 2.498 73 I HA 0.291 4.457 4.170 -0.006 0.000 0.290 73 I C -1.750 173.292 176.117 -1.792 0.000 1.032 73 I CA -2.437 58.240 61.300 -1.038 0.000 1.073 73 I CB 2.023 39.738 38.000 -0.475 0.000 1.251 73 I HN 0.263 nan 8.210 nan 0.000 0.426 74 P HA 0.108 nan 4.420 nan 0.000 0.271 74 P C -0.813 175.983 177.300 -0.840 0.000 1.216 74 P CA -0.220 62.033 63.100 -1.411 0.000 0.776 74 P CB 0.590 31.662 31.700 -1.046 0.000 0.881 75 E N 2.366 122.226 120.200 -0.568 0.000 1.865 75 E HA 0.165 4.512 4.350 -0.006 0.000 0.269 75 E C -0.089 176.314 176.600 -0.328 0.000 1.177 75 E CA -0.269 55.899 56.400 -0.387 0.000 0.932 75 E CB -0.075 29.466 29.700 -0.264 0.000 1.066 75 E HN 0.294 nan 8.360 nan 0.000 0.405 76 I N 3.446 123.796 120.570 -0.366 0.000 2.342 76 I HA 0.295 4.461 4.170 -0.006 0.000 0.291 76 I C 0.569 176.475 176.117 -0.352 0.000 1.010 76 I CA -0.166 60.924 61.300 -0.349 0.000 1.308 76 I CB 0.851 38.623 38.000 -0.380 0.000 1.400 76 I HN 0.349 nan 8.210 nan 0.000 0.488 77 R N 4.507 124.807 120.500 -0.333 0.000 2.888 77 R HA 0.631 4.968 4.340 -0.006 0.000 0.266 77 R C -1.363 174.721 176.300 -0.360 0.000 1.020 77 R CA -0.761 55.174 56.100 -0.274 0.000 0.963 77 R CB 2.026 32.257 30.300 -0.115 0.000 1.197 77 R HN 0.203 nan 8.270 nan 0.000 0.481 78 F N 0.109 120.018 119.950 -0.069 0.000 2.421 78 F HA 0.218 4.742 4.527 -0.005 0.000 0.337 78 F C 1.342 177.157 175.800 0.026 0.000 1.105 78 F CA -0.615 57.369 58.000 -0.026 0.000 1.049 78 F CB 1.478 40.432 39.000 -0.077 0.000 1.139 78 F HN 0.204 nan 8.300 nan 0.000 0.479 79 V N 1.324 121.401 119.914 0.272 0.000 2.273 79 V HA -0.211 3.906 4.120 -0.006 0.000 0.242 79 V C 1.424 177.625 176.094 0.179 0.000 1.035 79 V CA 1.363 63.778 62.300 0.191 0.000 1.013 79 V CB -0.441 31.482 31.823 0.166 0.000 0.652 79 V HN 0.811 nan 8.190 nan 0.000 0.452 80 N N 2.164 121.010 118.700 0.244 0.000 3.091 80 N HA 0.103 4.840 4.740 -0.006 0.000 0.301 80 N C -0.413 175.136 175.510 0.066 0.000 1.325 80 N CA 0.140 53.293 53.050 0.172 0.000 1.143 80 N CB 0.169 38.813 38.487 0.262 0.000 1.450 80 N HN 0.464 nan 8.380 nan 0.000 0.542 81 V N -3.477 116.465 119.914 0.046 0.000 2.815 81 V HA 0.419 4.535 4.120 -0.006 0.000 0.314 81 V C 1.032 177.113 176.094 -0.020 0.000 1.064 81 V CA -0.904 61.377 62.300 -0.032 0.000 0.952 81 V CB 2.240 34.032 31.823 -0.052 0.000 1.020 81 V HN 0.011 nan 8.190 nan 0.000 0.439 82 E N 2.159 122.328 120.200 -0.052 0.000 2.015 82 E HA -0.031 4.315 4.350 -0.006 0.000 0.191 82 E C -0.055 176.534 176.600 -0.018 0.000 0.991 82 E CA 1.524 57.904 56.400 -0.034 0.000 0.802 82 E CB 0.112 29.782 29.700 -0.050 0.000 0.759 82 E HN 0.871 nan 8.360 nan 0.000 0.447 83 N N -1.115 117.572 118.700 -0.023 0.000 2.405 83 N HA 0.387 5.124 4.740 -0.006 0.000 0.285 83 N C -1.244 174.268 175.510 0.003 0.000 1.262 83 N CA -0.393 52.654 53.050 -0.005 0.000 0.773 83 N CB 1.578 40.062 38.487 -0.006 0.000 1.490 83 N HN 0.083 nan 8.380 nan 0.000 0.486 84 A N 0.830 123.663 122.820 0.021 0.000 2.566 84 A HA 0.112 4.428 4.320 -0.006 0.000 0.245 84 A C 0.378 177.989 177.584 0.045 0.000 1.056 84 A CA 0.009 52.071 52.037 0.042 0.000 0.757 84 A CB -0.369 18.652 19.000 0.035 0.000 0.979 84 A HN 0.759 nan 8.150 nan 0.000 0.508 85 R N 2.361 122.903 120.500 0.070 0.000 2.678 85 R HA 0.098 4.434 4.340 -0.006 0.000 0.264 85 R C -1.346 175.023 176.300 0.116 0.000 0.995 85 R CA 0.111 56.263 56.100 0.087 0.000 1.098 85 R CB 0.176 30.541 30.300 0.108 0.000 0.949 85 R HN 0.534 nan 8.270 nan 0.000 0.422 86 D N 1.433 121.910 120.400 0.128 0.000 2.380 86 D HA 0.318 4.955 4.640 -0.006 0.000 0.230 86 D C -0.547 175.854 176.300 0.169 0.000 1.154 86 D CA 0.062 54.130 54.000 0.113 0.000 0.859 86 D CB 1.486 42.331 40.800 0.075 0.000 1.045 86 D HN 0.676 nan 8.370 nan 0.000 0.495 87 A N 2.514 125.432 122.820 0.164 0.000 2.337 87 A HA 0.566 4.883 4.320 -0.006 0.000 0.329 87 A C -0.690 176.983 177.584 0.147 0.000 1.146 87 A CA -0.772 51.387 52.037 0.203 0.000 0.800 87 A CB 1.254 20.391 19.000 0.228 0.000 1.220 87 A HN 0.247 nan 8.150 nan 0.000 0.472 88 D N 1.215 121.703 120.400 0.147 0.000 2.549 88 D HA 0.400 5.036 4.640 -0.006 0.000 0.251 88 D C -0.675 175.678 176.300 0.088 0.000 1.153 88 D CA -0.074 53.987 54.000 0.102 0.000 0.861 88 D CB 1.892 42.744 40.800 0.086 0.000 1.207 88 D HN 0.180 nan 8.370 nan 0.000 0.543 89 V N 3.448 123.391 119.914 0.048 0.000 2.446 89 V HA 0.013 4.129 4.120 -0.006 0.000 0.276 89 V C 1.530 177.593 176.094 -0.051 0.000 1.030 89 V CA -0.032 62.236 62.300 -0.054 0.000 1.033 89 V CB 1.180 32.979 31.823 -0.041 0.000 0.993 89 V HN 0.428 nan 8.190 nan 0.000 0.477 90 V N 3.872 123.735 119.914 -0.085 0.000 2.379 90 V HA 0.040 4.156 4.120 -0.006 0.000 0.243 90 V C 0.633 176.677 176.094 -0.085 0.000 1.035 90 V CA 1.699 63.974 62.300 -0.041 0.000 1.035 90 V CB -0.136 31.680 31.823 -0.011 0.000 0.673 90 V HN 1.093 nan 8.190 nan 0.000 0.457 91 D N -2.102 118.205 120.400 -0.155 0.000 2.706 91 D HA 0.394 5.030 4.640 -0.006 0.000 0.225 91 D C -1.434 174.794 176.300 -0.121 0.000 1.241 91 D CA -0.476 53.457 54.000 -0.111 0.000 0.784 91 D CB 1.379 42.122 40.800 -0.095 0.000 1.521 91 D HN 0.076 nan 8.370 nan 0.000 0.461 92 I N 2.443 123.000 120.570 -0.021 0.000 2.439 92 I HA 0.387 4.554 4.170 -0.006 0.000 0.283 92 I C -0.699 175.465 176.117 0.078 0.000 1.023 92 I CA -0.587 60.751 61.300 0.064 0.000 1.100 92 I CB 1.875 39.979 38.000 0.174 0.000 1.238 92 I HN 0.229 nan 8.210 nan 0.000 0.445 93 S N 4.978 120.707 115.700 0.050 0.000 2.473 93 S HA 0.636 5.102 4.470 -0.006 0.000 0.307 93 S C -0.417 174.221 174.600 0.064 0.000 1.094 93 S CA -0.585 57.648 58.200 0.056 0.000 1.070 93 S CB 2.252 65.464 63.200 0.020 0.000 1.019 93 S HN 0.275 nan 8.310 nan 0.000 0.480 94 V N 3.518 123.523 119.914 0.151 0.000 2.409 94 V HA 0.492 4.608 4.120 -0.006 0.000 0.291 94 V C 0.231 176.532 176.094 0.346 0.000 1.020 94 V CA -0.829 61.592 62.300 0.201 0.000 0.848 94 V CB 1.566 33.565 31.823 0.294 0.000 0.990 94 V HN 0.964 nan 8.190 nan 0.000 0.430 95 S N 4.787 120.599 115.700 0.187 0.000 2.632 95 S HA 0.434 4.900 4.470 -0.006 0.000 0.271 95 S C -1.850 172.667 174.600 -0.138 0.000 1.260 95 S CA -1.339 56.920 58.200 0.097 0.000 1.010 95 S CB 1.354 64.552 63.200 -0.002 0.000 0.965 95 S HN 0.482 nan 8.310 nan 0.000 0.534 96 P HA -0.208 nan 4.420 nan 0.000 0.217 96 P C 1.128 178.141 177.300 -0.479 0.000 1.148 96 P CA 1.636 64.084 63.100 -1.087 0.000 0.834 96 P CB -0.143 31.095 31.700 -0.771 0.000 0.783 97 D N -1.533 118.720 120.400 -0.245 0.000 2.312 97 D HA -0.054 4.582 4.640 -0.006 0.000 0.211 97 D C 1.315 177.569 176.300 -0.078 0.000 0.964 97 D CA 1.280 55.201 54.000 -0.131 0.000 0.877 97 D CB -0.722 40.021 40.800 -0.095 0.000 0.924 97 D HN 0.265 nan 8.370 nan 0.000 0.515 98 G N -0.055 108.713 108.800 -0.054 0.000 2.131 98 G HA2 -0.212 3.745 3.960 -0.006 0.000 0.201 98 G HA3 -0.212 3.745 3.960 -0.006 0.000 0.201 98 G C 0.110 174.963 174.900 -0.079 0.000 1.000 98 G CA 0.147 45.239 45.100 -0.014 0.000 0.680 98 G HN 0.392 nan 8.290 nan 0.000 0.514 99 T N 1.407 115.910 114.554 -0.084 0.000 2.737 99 T HA 0.465 4.812 4.350 -0.006 0.000 0.296 99 T C 0.714 175.291 174.700 -0.204 0.000 0.922 99 T CA -0.109 61.908 62.100 -0.138 0.000 1.079 99 T CB 1.824 70.641 68.868 -0.084 0.000 0.892 99 T HN 0.437 nan 8.240 nan 0.000 0.514 100 V N 5.240 124.881 119.914 -0.455 0.000 2.498 100 V HA 0.260 4.376 4.120 -0.006 0.000 0.279 100 V C 0.369 176.191 176.094 -0.454 0.000 1.048 100 V CA -0.482 61.451 62.300 -0.612 0.000 0.967 100 V CB 1.104 32.161 31.823 -1.278 0.000 0.988 100 V HN 0.784 nan 8.190 nan 0.000 0.473 101 Q N 3.760 123.437 119.800 -0.205 0.000 2.401 101 Q HA 0.353 4.689 4.340 -0.006 0.000 0.260 101 Q C -1.522 174.504 176.000 0.043 0.000 1.034 101 Q CA -0.491 55.281 55.803 -0.051 0.000 0.737 101 Q CB 2.167 30.889 28.738 -0.027 0.000 1.227 101 Q HN 0.796 nan 8.270 nan 0.000 0.488 102 Y N 3.126 123.436 120.300 0.017 0.000 2.330 102 Y HA 0.555 5.102 4.550 -0.005 0.000 0.336 102 Y C -1.546 174.409 175.900 0.092 0.000 1.036 102 Y CA -0.904 57.265 58.100 0.115 0.000 1.125 102 Y CB 0.866 39.515 38.460 0.315 0.000 1.194 102 Y HN 0.545 nan 8.280 nan 0.000 0.469 103 L N 6.776 127.757 121.223 -0.404 0.000 2.470 103 L HA 0.475 4.811 4.340 -0.006 0.000 0.268 103 L C -1.571 175.058 176.870 -0.403 0.000 0.964 103 L CA -0.295 54.371 54.840 -0.290 0.000 0.839 103 L CB 1.888 43.783 42.059 -0.272 0.000 1.276 103 L HN 0.807 nan 8.230 nan 0.000 0.403 104 E N 3.685 123.835 120.200 -0.083 0.000 2.343 104 E HA 0.611 4.957 4.350 -0.006 0.000 0.270 104 E C -1.247 175.594 176.600 0.402 0.000 0.895 104 E CA -1.110 55.351 56.400 0.101 0.000 0.767 104 E CB 2.013 31.832 29.700 0.198 0.000 1.248 104 E HN 0.496 nan 8.360 nan 0.000 0.440 105 R N 2.180 122.895 120.500 0.358 0.000 2.387 105 R HA 0.453 4.789 4.340 -0.006 0.000 0.314 105 R C -1.346 175.095 176.300 0.236 0.000 0.958 105 R CA -0.609 55.666 56.100 0.292 0.000 0.846 105 R CB 0.671 31.059 30.300 0.147 0.000 1.147 105 R HN 0.619 nan 8.270 nan 0.000 0.447 106 F N 0.696 120.703 119.950 0.096 0.000 2.631 106 F HA 0.736 5.260 4.527 -0.005 0.000 0.328 106 F C -1.136 174.656 175.800 -0.014 0.000 1.067 106 F CA -0.966 57.071 58.000 0.061 0.000 0.969 106 F CB 1.894 40.967 39.000 0.121 0.000 1.332 106 F HN 0.377 nan 8.300 nan 0.000 0.490 107 S N 1.196 116.913 115.700 0.028 0.000 2.575 107 S HA 0.942 5.409 4.470 -0.006 0.000 0.278 107 S C -1.133 173.492 174.600 0.042 0.000 1.139 107 S CA -0.238 57.916 58.200 -0.077 0.000 0.954 107 S CB 1.165 64.348 63.200 -0.029 0.000 1.054 107 S HN 1.711 nan 8.310 nan 0.000 0.483 108 A N 2.021 124.794 122.820 -0.078 0.000 2.606 108 A HA 0.837 5.154 4.320 -0.006 0.000 0.293 108 A C -0.890 176.513 177.584 -0.301 0.000 1.082 108 A CA -1.000 50.944 52.037 -0.155 0.000 0.685 108 A CB 1.564 20.424 19.000 -0.234 0.000 1.284 108 A HN 0.927 nan 8.150 nan 0.000 0.408 109 R N 1.511 121.845 120.500 -0.276 0.000 2.233 109 R HA 0.549 4.885 4.340 -0.006 0.000 0.334 109 R C -1.287 174.795 176.300 -0.363 0.000 1.037 109 R CA -0.223 55.678 56.100 -0.333 0.000 0.920 109 R CB 0.479 30.655 30.300 -0.206 0.000 1.137 109 R HN 0.527 nan 8.270 nan 0.000 0.492 110 V N 5.938 125.485 119.914 -0.612 0.000 2.498 110 V HA 0.187 4.303 4.120 -0.006 0.000 0.279 110 V C 0.005 175.896 176.094 -0.339 0.000 1.048 110 V CA -0.755 61.198 62.300 -0.579 0.000 0.967 110 V CB 1.162 32.346 31.823 -1.065 0.000 0.988 110 V HN 0.611 nan 8.190 nan 0.000 0.473 111 L N 4.697 125.856 121.223 -0.107 0.000 2.255 111 L HA 0.668 5.005 4.340 -0.006 0.000 0.289 111 L C 0.054 176.994 176.870 0.116 0.000 1.046 111 L CA 0.812 55.660 54.840 0.014 0.000 0.816 111 L CB 1.244 43.318 42.059 0.026 0.000 1.197 111 L HN 0.682 nan 8.230 nan 0.000 0.427 112 S N 6.912 122.718 115.700 0.177 0.000 2.733 112 S HA 0.641 5.107 4.470 -0.006 0.000 0.294 112 S C -2.744 171.960 174.600 0.172 0.000 1.149 112 S CA -1.163 57.174 58.200 0.228 0.000 1.034 112 S CB 1.217 64.615 63.200 0.329 0.000 1.015 112 S HN 0.568 nan 8.310 nan 0.000 0.486 113 P HA 0.274 nan 4.420 nan 0.000 0.269 113 P C -1.035 176.318 177.300 0.088 0.000 1.215 113 P CA -0.335 62.849 63.100 0.139 0.000 0.780 113 P CB 0.537 32.318 31.700 0.135 0.000 0.898 114 L N 1.283 122.539 121.223 0.056 0.000 2.342 114 L HA 0.441 4.778 4.340 -0.006 0.000 0.271 114 L C 0.350 177.114 176.870 -0.177 0.000 1.008 114 L CA -0.781 53.960 54.840 -0.166 0.000 0.818 114 L CB 1.656 43.448 42.059 -0.446 0.000 1.296 114 L HN 0.240 nan 8.230 nan 0.000 0.427 115 D N 1.132 121.413 120.400 -0.198 0.000 2.428 115 D HA 0.227 4.863 4.640 -0.006 0.000 0.221 115 D C 0.235 176.487 176.300 -0.080 0.000 1.123 115 D CA -0.204 53.751 54.000 -0.075 0.000 0.869 115 D CB 0.696 41.443 40.800 -0.088 0.000 1.032 115 D HN 0.259 nan 8.370 nan 0.000 0.506 116 F N 2.046 122.216 119.950 0.366 0.000 2.811 116 F HA 0.169 4.692 4.527 -0.006 0.000 0.301 116 F C 2.277 178.318 175.800 0.401 0.000 1.151 116 F CA -0.030 58.189 58.000 0.365 0.000 1.412 116 F CB 0.032 39.178 39.000 0.244 0.000 1.113 116 F HN 0.260 nan 8.300 nan 0.000 0.579 117 R N 0.405 121.161 120.500 0.427 0.000 2.119 117 R HA -0.165 4.172 4.340 -0.006 0.000 0.246 117 R C 1.498 177.997 176.300 0.331 0.000 1.146 117 R CA 1.581 57.893 56.100 0.353 0.000 0.962 117 R CB -0.197 30.132 30.300 0.047 0.000 0.863 117 R HN 0.224 nan 8.270 nan 0.000 0.442 118 R N -0.874 119.742 120.500 0.193 0.000 2.466 118 R HA 0.064 4.401 4.340 -0.006 0.000 0.279 118 R C -0.506 175.987 176.300 0.322 0.000 0.976 118 R CA -0.373 55.795 56.100 0.112 0.000 1.081 118 R CB 0.263 30.513 30.300 -0.083 0.000 1.215 118 R HN 0.157 nan 8.270 nan 0.000 0.546 119 Y N 3.482 123.904 120.300 0.203 0.000 2.712 119 Y HA -0.011 4.536 4.550 -0.006 0.000 0.333 119 Y C -1.582 174.308 175.900 -0.017 0.000 1.225 119 Y CA -1.504 56.648 58.100 0.088 0.000 1.499 119 Y CB 0.811 39.398 38.460 0.211 0.000 1.288 119 Y HN -0.005 nan 8.280 nan 0.000 0.575 120 P HA 0.052 nan 4.420 nan 0.000 0.256 120 P C -0.393 176.301 177.300 -1.011 0.000 1.384 120 P CA 0.509 62.649 63.100 -1.599 0.000 0.879 120 P CB -0.321 29.901 31.700 -2.463 0.000 1.403 121 F N 0.751 120.609 119.950 -0.154 0.000 2.660 121 F HA 0.136 4.659 4.527 -0.006 0.000 0.297 121 F C 1.165 177.012 175.800 0.080 0.000 1.132 121 F CA -0.924 57.038 58.000 -0.064 0.000 1.372 121 F CB -0.346 38.575 39.000 -0.133 0.000 1.003 121 F HN -0.048 nan 8.300 nan 0.000 0.524 122 D N -0.537 119.946 120.400 0.138 0.000 2.354 122 D HA 0.274 4.910 4.640 -0.006 0.000 0.247 122 D C -0.232 176.178 176.300 0.183 0.000 1.138 122 D CA -0.139 53.961 54.000 0.166 0.000 0.958 122 D CB 1.787 42.686 40.800 0.165 0.000 1.144 122 D HN -0.090 nan 8.370 nan 0.000 0.458 123 S N -0.063 115.749 115.700 0.187 0.000 2.566 123 S HA 0.419 4.886 4.470 -0.006 0.000 0.298 123 S C -0.676 174.013 174.600 0.148 0.000 1.083 123 S CA -0.790 57.534 58.200 0.208 0.000 0.978 123 S CB 1.953 65.237 63.200 0.140 0.000 1.073 123 S HN 0.398 nan 8.310 nan 0.000 0.491 124 Q N 0.788 120.650 119.800 0.104 0.000 2.495 124 Q HA 0.532 4.868 4.340 -0.006 0.000 0.287 124 Q C -1.266 174.671 176.000 -0.106 0.000 1.078 124 Q CA -0.648 55.133 55.803 -0.038 0.000 0.793 124 Q CB 2.041 30.682 28.738 -0.161 0.000 1.459 124 Q HN 0.596 nan 8.270 nan 0.000 0.422 125 T N 1.648 116.122 114.554 -0.134 0.000 2.912 125 T HA 0.491 4.838 4.350 -0.006 0.000 0.326 125 T C 0.106 174.595 174.700 -0.351 0.000 1.080 125 T CA -0.412 61.553 62.100 -0.225 0.000 1.000 125 T CB 0.120 68.890 68.868 -0.162 0.000 1.008 125 T HN 0.227 nan 8.240 nan 0.000 0.473 126 L N 3.960 124.937 121.223 -0.409 0.000 2.395 126 L HA 0.488 4.824 4.340 -0.006 0.000 0.269 126 L C 0.552 177.192 176.870 -0.384 0.000 1.133 126 L CA -0.775 53.848 54.840 -0.363 0.000 0.812 126 L CB 0.493 42.115 42.059 -0.728 0.000 1.125 126 L HN 0.516 nan 8.230 nan 0.000 0.452 127 H N 3.301 122.394 119.070 0.038 0.000 2.622 127 H HA 0.563 5.116 4.556 -0.006 0.000 0.363 127 H C -0.804 174.508 175.328 -0.027 0.000 1.151 127 H CA -0.588 55.394 56.048 -0.110 0.000 1.184 127 H CB 2.787 32.284 29.762 -0.441 0.000 1.643 127 H HN 0.404 nan 8.280 nan 0.000 0.531 128 I N 3.179 123.795 120.570 0.077 0.000 2.476 128 I HA 0.115 4.281 4.170 -0.006 0.000 0.281 128 I C -1.122 175.104 176.117 0.181 0.000 1.040 128 I CA -0.578 60.844 61.300 0.203 0.000 1.094 128 I CB 0.936 39.144 38.000 0.347 0.000 1.219 128 I HN 0.362 nan 8.210 nan 0.000 0.450 129 Y N 6.361 126.884 120.300 0.371 0.000 2.404 129 Y HA 0.438 4.984 4.550 -0.006 0.000 0.344 129 Y C 0.145 176.177 175.900 0.220 0.000 0.970 129 Y CA -0.517 57.753 58.100 0.283 0.000 1.180 129 Y CB 0.869 39.441 38.460 0.187 0.000 1.138 129 Y HN 0.344 nan 8.280 nan 0.000 0.510 130 L N 5.218 126.619 121.223 0.298 0.000 2.350 130 L HA 0.496 4.832 4.340 -0.006 0.000 0.275 130 L C -0.335 176.554 176.870 0.032 0.000 1.099 130 L CA -0.443 54.398 54.840 0.000 0.000 0.808 130 L CB 1.326 43.389 42.059 0.007 0.000 1.149 130 L HN 0.632 nan 8.230 nan 0.000 0.442 131 I N 2.542 123.061 120.570 -0.085 0.000 2.865 131 I HA 0.534 4.700 4.170 -0.006 0.000 0.302 131 I C -1.481 174.563 176.117 -0.122 0.000 1.140 131 I CA -0.599 60.670 61.300 -0.050 0.000 1.021 131 I CB 2.694 40.701 38.000 0.012 0.000 1.233 131 I HN 0.245 nan 8.210 nan 0.000 0.427 132 V N 6.943 126.786 119.914 -0.117 0.000 2.612 132 V HA 0.521 4.637 4.120 -0.006 0.000 0.301 132 V C -0.847 175.163 176.094 -0.140 0.000 1.059 132 V CA -0.500 61.716 62.300 -0.140 0.000 0.886 132 V CB 1.953 33.688 31.823 -0.146 0.000 1.007 132 V HN 0.789 nan 8.190 nan 0.000 0.426 133 R N 4.532 124.957 120.500 -0.126 0.000 2.312 133 R HA 0.581 4.917 4.340 -0.006 0.000 0.311 133 R C -0.157 176.090 176.300 -0.088 0.000 1.004 133 R CA -0.235 55.794 56.100 -0.118 0.000 0.902 133 R CB 1.316 31.559 30.300 -0.094 0.000 1.073 133 R HN 0.718 nan 8.270 nan 0.000 0.457 134 S N 3.150 118.796 115.700 -0.090 0.000 2.549 134 S HA 0.103 4.569 4.470 -0.006 0.000 0.283 134 S C 0.358 174.935 174.600 -0.037 0.000 1.320 134 S CA -0.696 57.469 58.200 -0.059 0.000 1.058 134 S CB 0.939 64.096 63.200 -0.071 0.000 0.882 134 S HN 0.491 nan 8.310 nan 0.000 0.498 135 V N 0.954 120.860 119.914 -0.014 0.000 3.214 135 V HA 0.303 4.419 4.120 -0.006 0.000 0.306 135 V C 1.364 177.444 176.094 -0.023 0.000 1.078 135 V CA -0.487 61.810 62.300 -0.005 0.000 1.077 135 V CB 0.577 32.416 31.823 0.028 0.000 1.121 135 V HN 0.853 nan 8.190 nan 0.000 0.468 136 D N 0.778 121.166 120.400 -0.021 0.000 2.117 136 D HA -0.165 4.471 4.640 -0.006 0.000 0.198 136 D C 2.048 178.327 176.300 -0.035 0.000 0.982 136 D CA 2.147 56.131 54.000 -0.026 0.000 0.828 136 D CB 0.020 40.808 40.800 -0.021 0.000 0.967 136 D HN 0.945 nan 8.370 nan 0.000 0.464 137 T N -0.907 113.621 114.554 -0.044 0.000 2.833 137 T HA -0.155 4.192 4.350 -0.006 0.000 0.269 137 T C 1.360 176.019 174.700 -0.068 0.000 1.054 137 T CA 0.674 62.739 62.100 -0.060 0.000 1.135 137 T CB 0.059 68.880 68.868 -0.078 0.000 0.869 137 T HN 0.333 nan 8.240 nan 0.000 0.466 138 R N -0.367 120.092 120.500 -0.068 0.000 2.690 138 R HA 0.434 4.770 4.340 -0.006 0.000 0.269 138 R C -2.171 174.097 176.300 -0.052 0.000 1.037 138 R CA -0.996 55.064 56.100 -0.066 0.000 0.877 138 R CB 0.662 30.911 30.300 -0.086 0.000 1.255 138 R HN -0.157 nan 8.270 nan 0.000 0.467 139 N N 1.514 120.187 118.700 -0.046 0.000 2.472 139 N HA 0.371 5.108 4.740 -0.006 0.000 0.277 139 N C -0.584 174.906 175.510 -0.034 0.000 1.081 139 N CA -0.270 52.754 53.050 -0.043 0.000 0.973 139 N CB 0.907 39.368 38.487 -0.044 0.000 1.105 139 N HN 0.430 nan 8.380 nan 0.000 0.470 140 I N 0.950 121.500 120.570 -0.034 0.000 2.377 140 I HA 0.394 4.561 4.170 -0.006 0.000 0.293 140 I C -0.219 175.876 176.117 -0.037 0.000 0.987 140 I CA -0.947 60.341 61.300 -0.020 0.000 1.185 140 I CB 1.564 39.563 38.000 -0.001 0.000 1.341 140 I HN -0.066 nan 8.210 nan 0.000 0.455 141 V N 6.944 126.849 119.914 -0.016 0.000 2.604 141 V HA 0.457 4.573 4.120 -0.006 0.000 0.305 141 V C 0.017 176.115 176.094 0.006 0.000 1.043 141 V CA -0.572 61.719 62.300 -0.014 0.000 0.888 141 V CB 2.409 34.228 31.823 -0.008 0.000 0.995 141 V HN 0.513 nan 8.190 nan 0.000 0.429 142 L N 4.074 125.300 121.223 0.005 0.000 2.399 142 L HA 0.875 5.211 4.340 -0.006 0.000 0.266 142 L C 0.233 177.128 176.870 0.042 0.000 1.114 142 L CA -0.222 54.635 54.840 0.028 0.000 0.804 142 L CB 1.561 43.638 42.059 0.031 0.000 1.146 142 L HN 0.760 nan 8.230 nan 0.000 0.451 143 A N 1.688 124.545 122.820 0.062 0.000 2.572 143 A HA 0.698 5.015 4.320 -0.006 0.000 0.295 143 A C -1.275 176.354 177.584 0.076 0.000 1.072 143 A CA -0.468 51.603 52.037 0.057 0.000 0.691 143 A CB 1.790 20.825 19.000 0.058 0.000 1.291 143 A HN 0.307 nan 8.150 nan 0.000 0.404 144 V N 2.030 121.971 119.914 0.046 0.000 2.383 144 V HA 0.335 4.451 4.120 -0.006 0.000 0.275 144 V C -0.498 175.638 176.094 0.069 0.000 1.036 144 V CA -0.288 62.044 62.300 0.054 0.000 0.889 144 V CB 1.434 33.224 31.823 -0.054 0.000 0.985 144 V HN 0.858 nan 8.190 nan 0.000 0.459 145 D N 4.470 124.937 120.400 0.111 0.000 2.456 145 D HA 0.258 4.894 4.640 -0.006 0.000 0.219 145 D C 1.061 177.423 176.300 0.105 0.000 1.126 145 D CA -0.205 53.854 54.000 0.098 0.000 0.890 145 D CB 0.987 41.853 40.800 0.109 0.000 1.025 145 D HN 0.440 nan 8.370 nan 0.000 0.511 146 L N 2.438 123.704 121.223 0.072 0.000 2.263 146 L HA -0.175 4.161 4.340 -0.006 0.000 0.216 146 L C 1.951 178.879 176.870 0.096 0.000 1.111 146 L CA 0.939 55.821 54.840 0.069 0.000 0.773 146 L CB -0.159 41.923 42.059 0.037 0.000 0.906 146 L HN 0.389 nan 8.230 nan 0.000 0.439 147 E N 0.459 120.713 120.200 0.090 0.000 2.268 147 E HA -0.160 4.186 4.350 -0.006 0.000 0.195 147 E C 1.369 178.039 176.600 0.116 0.000 0.995 147 E CA 1.051 57.505 56.400 0.089 0.000 0.836 147 E CB 0.191 29.930 29.700 0.065 0.000 0.763 147 E HN 0.304 nan 8.360 nan 0.000 0.491 148 K N -0.610 119.879 120.400 0.148 0.000 2.455 148 K HA 0.217 4.533 4.320 -0.006 0.000 0.206 148 K C -1.111 175.671 176.600 0.304 0.000 1.027 148 K CA -0.172 56.228 56.287 0.188 0.000 1.113 148 K CB 1.600 34.191 32.500 0.152 0.000 0.850 148 K HN -0.126 nan 8.250 nan 0.000 0.503 149 V N 0.712 120.814 119.914 0.313 0.000 2.384 149 V HA 0.711 4.827 4.120 -0.006 0.000 0.287 149 V C 0.388 176.723 176.094 0.402 0.000 1.020 149 V CA -0.684 61.845 62.300 0.382 0.000 0.850 149 V CB 1.353 33.334 31.823 0.264 0.000 0.987 149 V HN 0.444 nan 8.190 nan 0.000 0.436 150 G N 4.370 113.494 108.800 0.541 0.000 2.428 150 G HA2 0.659 4.615 3.960 -0.006 0.000 0.305 150 G HA3 0.659 4.615 3.960 -0.006 0.000 0.305 150 G C -1.575 173.341 174.900 0.027 0.000 1.260 150 G CA -0.437 44.909 45.100 0.411 0.000 0.853 150 G HN 0.791 nan 8.290 nan 0.000 0.480 151 K N -0.555 119.603 120.400 -0.403 0.000 2.568 151 K HA 0.449 4.765 4.320 -0.006 0.000 0.273 151 K C -1.245 175.028 176.600 -0.544 0.000 0.951 151 K CA -0.783 55.086 56.287 -0.698 0.000 0.854 151 K CB 1.740 34.058 32.500 -0.302 0.000 1.424 151 K HN 0.773 nan 8.250 nan 0.000 0.427 152 N N 0.784 119.224 118.700 -0.433 0.000 2.467 152 N HA 0.049 4.785 4.740 -0.006 0.000 0.262 152 N C 0.064 175.573 175.510 -0.002 0.000 1.234 152 N CA -0.050 52.989 53.050 -0.019 0.000 0.952 152 N CB 0.554 39.117 38.487 0.127 0.000 1.158 152 N HN 0.519 nan 8.380 nan 0.000 0.463 153 D N -0.186 120.247 120.400 0.055 0.000 2.144 153 D HA -0.136 4.501 4.640 -0.006 0.000 0.199 153 D C 0.415 176.740 176.300 0.043 0.000 0.984 153 D CA 1.193 55.221 54.000 0.047 0.000 0.834 153 D CB -0.207 40.626 40.800 0.054 0.000 0.955 153 D HN 0.608 nan 8.370 nan 0.000 0.465 154 D N 0.564 120.992 120.400 0.047 0.000 2.310 154 D HA -0.057 4.579 4.640 -0.006 0.000 0.212 154 D C 0.519 176.901 176.300 0.137 0.000 0.965 154 D CA 0.085 54.123 54.000 0.064 0.000 0.879 154 D CB -0.016 40.815 40.800 0.052 0.000 0.921 154 D HN 0.034 nan 8.370 nan 0.000 0.510 155 V N 2.913 122.875 119.914 0.079 0.000 2.479 155 V HA -0.092 4.024 4.120 -0.006 0.000 0.284 155 V C 0.069 176.246 176.094 0.137 0.000 0.981 155 V CA 0.361 62.697 62.300 0.059 0.000 1.139 155 V CB -1.442 30.336 31.823 -0.076 0.000 0.947 155 V HN 0.021 nan 8.190 nan 0.000 0.468 156 F N 5.293 125.233 119.950 -0.017 0.000 2.520 156 F HA 0.814 5.337 4.527 -0.006 0.000 0.322 156 F C -1.092 174.730 175.800 0.036 0.000 1.103 156 F CA -2.020 55.987 58.000 0.011 0.000 0.926 156 F CB 1.603 40.610 39.000 0.012 0.000 1.154 156 F HN 0.258 nan 8.300 nan 0.000 0.453 157 L N 4.403 125.580 121.223 -0.076 0.000 2.345 157 L HA 0.468 4.805 4.340 -0.006 0.000 0.274 157 L C -0.209 176.725 176.870 0.107 0.000 0.999 157 L CA -0.029 54.730 54.840 -0.135 0.000 0.849 157 L CB 1.150 43.144 42.059 -0.110 0.000 1.220 157 L HN 0.864 nan 8.230 nan 0.000 0.422 158 T N 4.364 118.960 114.554 0.070 0.000 2.777 158 T HA 0.259 4.605 4.350 -0.006 0.000 0.273 158 T C 1.238 176.112 174.700 0.290 0.000 1.016 158 T CA 1.409 63.649 62.100 0.233 0.000 1.156 158 T CB -0.157 68.830 68.868 0.198 0.000 1.019 158 T HN 1.206 nan 8.240 nan 0.000 0.503 159 G N 2.342 111.255 108.800 0.189 0.000 2.168 159 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.257 159 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.257 159 G C -0.229 174.580 174.900 -0.152 0.000 0.997 159 G CA 0.073 45.192 45.100 0.032 0.000 0.708 159 G HN 0.712 nan 8.290 nan 0.000 0.520 160 W N -0.602 120.731 121.300 0.056 0.000 3.031 160 W HA 0.614 5.271 4.660 -0.006 0.000 0.337 160 W C -0.720 175.812 176.519 0.022 0.000 1.187 160 W CA -0.891 56.473 57.345 0.031 0.000 1.166 160 W CB 1.362 30.821 29.460 -0.001 0.000 1.437 160 W HN -0.075 nan 8.180 nan 0.000 0.551 161 D N 1.936 122.505 120.400 0.282 0.000 2.308 161 D HA 0.399 5.036 4.640 -0.006 0.000 0.242 161 D C -0.637 175.749 176.300 0.145 0.000 1.059 161 D CA -0.394 53.705 54.000 0.164 0.000 0.830 161 D CB 1.896 42.761 40.800 0.109 0.000 1.161 161 D HN 0.164 nan 8.370 nan 0.000 0.494 162 I N 2.706 123.330 120.570 0.090 0.000 2.308 162 I HA 0.025 4.191 4.170 -0.006 0.000 0.293 162 I C 1.452 177.597 176.117 0.047 0.000 1.078 162 I CA -0.143 61.183 61.300 0.042 0.000 1.292 162 I CB 1.042 39.044 38.000 0.005 0.000 1.423 162 I HN 0.250 nan 8.210 nan 0.000 0.493 163 E N 3.305 123.532 120.200 0.045 0.000 2.014 163 E HA -0.016 4.330 4.350 -0.006 0.000 0.190 163 E C 0.338 176.965 176.600 0.045 0.000 0.980 163 E CA 0.947 57.375 56.400 0.046 0.000 0.807 163 E CB 0.281 30.008 29.700 0.044 0.000 0.770 163 E HN 0.693 nan 8.360 nan 0.000 0.451 164 S N -1.301 114.427 115.700 0.047 0.000 2.556 164 S HA 0.529 4.995 4.470 -0.006 0.000 0.271 164 S C -1.461 173.222 174.600 0.138 0.000 1.135 164 S CA -0.941 57.302 58.200 0.071 0.000 0.858 164 S CB 1.146 64.368 63.200 0.037 0.000 1.114 164 S HN 0.078 nan 8.310 nan 0.000 0.468 165 F N 2.921 122.864 119.950 -0.012 0.000 2.513 165 F HA 0.648 5.172 4.527 -0.006 0.000 0.358 165 F C -0.093 175.736 175.800 0.048 0.000 1.118 165 F CA 0.031 58.035 58.000 0.007 0.000 1.037 165 F CB 1.324 40.326 39.000 0.004 0.000 1.276 165 F HN 1.005 nan 8.300 nan 0.000 0.446 166 T N 2.145 116.465 114.554 -0.390 0.000 2.907 166 T HA 0.938 5.284 4.350 -0.006 0.000 0.290 166 T C -0.936 173.480 174.700 -0.473 0.000 1.066 166 T CA -0.857 61.035 62.100 -0.347 0.000 1.012 166 T CB 1.783 70.554 68.868 -0.161 0.000 1.184 166 T HN 0.819 nan 8.240 nan 0.000 0.522 167 A N 0.976 123.543 122.820 -0.421 0.000 2.371 167 A HA 0.689 5.006 4.320 -0.006 0.000 0.311 167 A C -0.358 177.027 177.584 -0.331 0.000 1.068 167 A CA -0.859 50.830 52.037 -0.579 0.000 0.744 167 A CB 1.564 19.970 19.000 -0.990 0.000 1.239 167 A HN 0.905 nan 8.150 nan 0.000 0.435 168 V N 4.601 124.363 119.914 -0.253 0.000 2.364 168 V HA 0.048 4.164 4.120 -0.006 0.000 0.252 168 V C 1.862 177.882 176.094 -0.123 0.000 1.075 168 V CA 0.577 62.803 62.300 -0.122 0.000 1.033 168 V CB 0.003 31.805 31.823 -0.036 0.000 1.116 168 V HN 1.038 nan 8.190 nan 0.000 0.488 169 V N 2.553 122.404 119.914 -0.104 0.000 2.313 169 V HA -0.196 3.920 4.120 -0.006 0.000 0.253 169 V C 1.303 177.376 176.094 -0.036 0.000 1.070 169 V CA 1.596 63.853 62.300 -0.072 0.000 1.057 169 V CB -0.496 31.299 31.823 -0.047 0.000 0.653 169 V HN 0.668 nan 8.190 nan 0.000 0.450 170 K N 3.242 123.630 120.400 -0.019 0.000 2.310 170 K HA 0.365 4.681 4.320 -0.006 0.000 0.290 170 K C -2.246 174.364 176.600 0.017 0.000 1.077 170 K CA -2.231 54.057 56.287 0.002 0.000 0.922 170 K CB 0.651 33.155 32.500 0.006 0.000 1.057 170 K HN 0.441 nan 8.250 nan 0.000 0.479 171 P HA 0.101 nan 4.420 nan 0.000 0.274 171 P C -1.200 176.141 177.300 0.069 0.000 1.231 171 P CA -0.556 62.575 63.100 0.051 0.000 0.790 171 P CB 1.219 32.943 31.700 0.041 0.000 0.951 172 A N 2.767 125.655 122.820 0.113 0.000 2.366 172 A HA 0.314 4.630 4.320 -0.006 0.000 0.322 172 A C -0.086 177.643 177.584 0.242 0.000 1.397 172 A CA -0.530 51.603 52.037 0.161 0.000 0.984 172 A CB -0.784 18.308 19.000 0.154 0.000 1.149 172 A HN 0.434 nan 8.150 nan 0.000 0.540 173 N N 2.187 120.975 118.700 0.146 0.000 2.438 173 N HA 0.736 5.473 4.740 -0.006 0.000 0.282 173 N C -0.685 174.904 175.510 0.132 0.000 1.037 173 N CA 0.006 53.077 53.050 0.034 0.000 0.942 173 N CB 1.062 39.536 38.487 -0.022 0.000 1.136 173 N HN 0.600 nan 8.380 nan 0.000 0.481 174 F N -1.373 118.563 119.950 -0.023 0.000 2.741 174 F HA 0.795 5.319 4.527 -0.005 0.000 0.313 174 F C -1.057 174.728 175.800 -0.024 0.000 1.153 174 F CA -1.628 56.356 58.000 -0.025 0.000 0.931 174 F CB 0.683 39.663 39.000 -0.033 0.000 1.335 174 F HN 0.357 nan 8.300 nan 0.000 0.460 175 A N 1.812 124.723 122.820 0.151 0.000 2.310 175 A HA 0.785 5.101 4.320 -0.006 0.000 0.299 175 A C -1.574 176.109 177.584 0.165 0.000 1.147 175 A CA -0.587 51.485 52.037 0.058 0.000 0.818 175 A CB 1.178 20.209 19.000 0.051 0.000 1.096 175 A HN 1.190 nan 8.150 nan 0.000 0.495 176 L N 1.184 122.444 121.223 0.062 0.000 2.528 176 L HA 0.426 4.762 4.340 -0.006 0.000 0.267 176 L C -0.052 176.838 176.870 0.033 0.000 0.961 176 L CA 0.157 55.059 54.840 0.103 0.000 0.866 176 L CB 0.867 43.027 42.059 0.169 0.000 1.248 176 L HN 0.964 nan 8.230 nan 0.000 0.404 177 E N 3.900 124.120 120.200 0.033 0.000 2.228 177 E HA -0.271 4.075 4.350 -0.006 0.000 0.213 177 E C -0.314 176.286 176.600 0.001 0.000 1.282 177 E CA 1.000 57.408 56.400 0.013 0.000 0.707 177 E CB -0.736 28.970 29.700 0.010 0.000 1.150 177 E HN 0.897 nan 8.360 nan 0.000 0.362 178 D N -1.125 119.275 120.400 0.001 0.000 3.012 178 D HA -0.210 4.426 4.640 -0.006 0.000 0.222 178 D C -0.140 176.148 176.300 -0.021 0.000 1.167 178 D CA 1.223 55.219 54.000 -0.008 0.000 0.854 178 D CB -0.059 40.737 40.800 -0.007 0.000 1.107 178 D HN 0.299 nan 8.370 nan 0.000 0.421 179 R N -0.230 120.251 120.500 -0.033 0.000 2.740 179 R HA 0.449 4.786 4.340 -0.006 0.000 0.273 179 R C -0.518 175.724 176.300 -0.096 0.000 0.998 179 R CA -0.926 55.141 56.100 -0.056 0.000 0.900 179 R CB 1.498 31.765 30.300 -0.055 0.000 1.223 179 R HN 0.036 nan 8.270 nan 0.000 0.466 180 L N 1.287 122.441 121.223 -0.115 0.000 2.380 180 L HA 0.265 4.601 4.340 -0.006 0.000 0.273 180 L C -0.367 176.342 176.870 -0.269 0.000 1.138 180 L CA 0.530 55.262 54.840 -0.180 0.000 0.832 180 L CB 0.567 42.547 42.059 -0.133 0.000 1.124 180 L HN 0.542 nan 8.230 nan 0.000 0.454 181 E N 2.215 122.114 120.200 -0.502 0.000 2.199 181 E HA 0.380 4.726 4.350 -0.006 0.000 0.265 181 E C -1.407 174.799 176.600 -0.657 0.000 0.882 181 E CA -0.281 55.736 56.400 -0.639 0.000 0.759 181 E CB 1.625 30.797 29.700 -0.880 0.000 1.148 181 E HN 0.568 nan 8.360 nan 0.000 0.412 182 S N 3.967 119.478 115.700 -0.316 0.000 2.448 182 S HA 0.334 4.800 4.470 -0.006 0.000 0.320 182 S C -0.928 173.643 174.600 -0.048 0.000 1.071 182 S CA -0.680 57.429 58.200 -0.152 0.000 1.113 182 S CB 0.172 63.318 63.200 -0.090 0.000 0.972 182 S HN 0.425 nan 8.310 nan 0.000 0.465 183 K N 5.507 125.950 120.400 0.072 0.000 2.244 183 K HA 0.567 4.883 4.320 -0.006 0.000 0.260 183 K C -1.287 175.418 176.600 0.175 0.000 0.951 183 K CA -0.679 55.708 56.287 0.167 0.000 0.826 183 K CB 0.823 33.505 32.500 0.302 0.000 1.108 183 K HN 0.571 nan 8.250 nan 0.000 0.433 184 L N 2.754 124.102 121.223 0.208 0.000 2.334 184 L HA 0.337 4.673 4.340 -0.006 0.000 0.276 184 L C -0.773 176.295 176.870 0.329 0.000 1.014 184 L CA -0.895 54.068 54.840 0.205 0.000 0.815 184 L CB 1.819 43.987 42.059 0.181 0.000 1.268 184 L HN 0.736 nan 8.230 nan 0.000 0.428 185 D N 1.973 122.492 120.400 0.198 0.000 2.460 185 D HA 0.219 4.855 4.640 -0.006 0.000 0.232 185 D C -1.202 175.084 176.300 -0.023 0.000 1.079 185 D CA -0.185 53.925 54.000 0.184 0.000 0.864 185 D CB 0.455 41.425 40.800 0.283 0.000 1.048 185 D HN 0.124 nan 8.370 nan 0.000 0.523 186 Y N 2.065 122.370 120.300 0.008 0.000 2.327 186 Y HA 0.287 4.833 4.550 -0.007 0.000 0.336 186 Y C 0.548 176.423 175.900 -0.043 0.000 1.035 186 Y CA -0.353 57.717 58.100 -0.051 0.000 1.165 186 Y CB 1.209 39.735 38.460 0.111 0.000 1.181 186 Y HN 0.148 nan 8.280 nan 0.000 0.494 187 Q N 4.182 123.945 119.800 -0.062 0.000 2.341 187 Q HA 0.383 4.719 4.340 -0.006 0.000 0.268 187 Q C -1.473 174.546 176.000 0.032 0.000 1.013 187 Q CA -1.077 54.659 55.803 -0.113 0.000 0.798 187 Q CB 2.395 31.023 28.738 -0.183 0.000 1.253 187 Q HN 0.485 nan 8.270 nan 0.000 0.457 188 L N 3.107 124.356 121.223 0.044 0.000 2.264 188 L HA 0.361 4.698 4.340 -0.006 0.000 0.287 188 L C -0.730 176.055 176.870 -0.141 0.000 1.039 188 L CA -0.040 54.828 54.840 0.045 0.000 0.829 188 L CB 0.696 42.685 42.059 -0.117 0.000 1.211 188 L HN 0.478 nan 8.230 nan 0.000 0.427 189 R N 5.999 126.459 120.500 -0.068 0.000 2.229 189 R HA 0.687 5.023 4.340 -0.006 0.000 0.328 189 R C -0.631 175.638 176.300 -0.052 0.000 1.009 189 R CA -0.288 55.768 56.100 -0.072 0.000 0.864 189 R CB 0.822 31.105 30.300 -0.028 0.000 1.085 189 R HN 0.785 nan 8.270 nan 0.000 0.453 190 I N -0.996 119.542 120.570 -0.053 0.000 2.934 190 I HA 0.668 4.834 4.170 -0.006 0.000 0.306 190 I C -0.820 175.426 176.117 0.215 0.000 1.110 190 I CA -0.894 60.431 61.300 0.041 0.000 1.019 190 I CB 2.650 40.573 38.000 -0.128 0.000 1.227 190 I HN 0.522 nan 8.210 nan 0.000 0.434 191 S N 2.277 118.193 115.700 0.361 0.000 2.575 191 S HA 0.523 4.990 4.470 -0.006 0.000 0.278 191 S C -0.667 174.104 174.600 0.285 0.000 1.139 191 S CA -0.933 57.473 58.200 0.343 0.000 0.954 191 S CB 1.834 65.154 63.200 0.199 0.000 1.054 191 S HN 0.923 nan 8.310 nan 0.000 0.483 192 R N 1.501 121.983 120.500 -0.030 0.000 2.570 192 R HA 0.098 4.434 4.340 -0.006 0.000 0.277 192 R C -0.299 175.850 176.300 -0.251 0.000 1.039 192 R CA 0.086 55.814 56.100 -0.620 0.000 1.065 192 R CB 0.323 30.096 30.300 -0.878 0.000 0.964 192 R HN 0.755 nan 8.270 nan 0.000 0.428 193 Q N 4.609 124.231 119.800 -0.296 0.000 2.553 193 Q HA 0.019 4.355 4.340 -0.006 0.000 0.221 193 Q C -0.118 175.805 176.000 -0.127 0.000 1.219 193 Q CA -0.225 55.460 55.803 -0.195 0.000 0.955 193 Q CB 0.341 29.004 28.738 -0.125 0.000 1.399 193 Q HN 0.698 nan 8.270 nan 0.000 0.551 194 Y N -0.391 119.880 120.300 -0.049 0.000 2.574 194 Y HA -0.154 4.392 4.550 -0.006 0.000 0.294 194 Y C 1.391 177.368 175.900 0.128 0.000 1.142 194 Y CA 0.007 58.058 58.100 -0.081 0.000 1.314 194 Y CB -0.445 37.819 38.460 -0.326 0.000 0.991 194 Y HN 0.518 nan 8.280 nan 0.000 0.555 195 F N 2.768 122.581 119.950 -0.229 0.000 2.039 195 F HA -0.425 4.098 4.527 -0.006 0.000 0.296 195 F C 2.762 178.573 175.800 0.017 0.000 1.119 195 F CA 3.186 61.129 58.000 -0.095 0.000 1.211 195 F CB -0.886 38.011 39.000 -0.172 0.000 0.956 195 F HN 0.234 nan 8.300 nan 0.000 0.496 196 S N -0.884 114.819 115.700 0.006 0.000 2.402 196 S HA -0.306 4.160 4.470 -0.006 0.000 0.233 196 S C 1.854 176.290 174.600 -0.273 0.000 1.030 196 S CA 1.514 59.614 58.200 -0.167 0.000 1.003 196 S CB -1.610 61.526 63.200 -0.108 0.000 0.813 196 S HN 0.610 nan 8.310 nan 0.000 0.477 197 Y N 1.746 121.943 120.300 -0.172 0.000 2.274 197 Y HA -0.002 4.544 4.550 -0.006 0.000 0.290 197 Y C 2.253 178.041 175.900 -0.186 0.000 1.145 197 Y CA 0.982 58.975 58.100 -0.177 0.000 1.203 197 Y CB -0.622 37.688 38.460 -0.250 0.000 0.984 197 Y HN 0.254 nan 8.280 nan 0.000 0.533 198 I N 0.650 121.178 120.570 -0.070 0.000 2.076 198 I HA -0.244 3.922 4.170 -0.006 0.000 0.237 198 I C -0.406 175.582 176.117 -0.215 0.000 1.059 198 I CA 1.360 62.579 61.300 -0.136 0.000 1.317 198 I CB -1.527 36.382 38.000 -0.152 0.000 1.037 198 I HN 0.103 nan 8.210 nan 0.000 0.398 199 P HA -0.042 nan 4.420 nan 0.000 0.231 199 P C 0.732 177.941 177.300 -0.152 0.000 1.168 199 P CA 1.336 64.316 63.100 -0.201 0.000 0.779 199 P CB -0.057 31.531 31.700 -0.187 0.000 0.844 200 N N -0.525 118.083 118.700 -0.153 0.000 2.387 200 N HA 0.091 4.827 4.740 -0.006 0.000 0.176 200 N C 1.717 177.179 175.510 -0.079 0.000 1.022 200 N CA 0.862 53.857 53.050 -0.093 0.000 0.883 200 N CB 0.256 38.674 38.487 -0.116 0.000 1.019 200 N HN 0.243 nan 8.380 nan 0.000 0.435 201 I N -0.305 120.176 120.570 -0.149 0.000 3.873 201 I HA 0.131 4.298 4.170 -0.006 0.000 0.284 201 I C 1.775 177.663 176.117 -0.381 0.000 1.186 201 I CA -0.009 61.153 61.300 -0.231 0.000 1.362 201 I CB 0.417 38.409 38.000 -0.013 0.000 1.432 201 I HN -0.162 nan 8.210 nan 0.000 0.454 202 I N 0.983 121.410 120.570 -0.238 0.000 2.072 202 I HA -0.300 3.866 4.170 -0.006 0.000 0.235 202 I C 2.366 178.250 176.117 -0.387 0.000 1.058 202 I CA 1.826 62.983 61.300 -0.238 0.000 1.320 202 I CB -0.477 37.460 38.000 -0.104 0.000 1.047 202 I HN 0.130 nan 8.210 nan 0.000 0.397 203 L N 0.222 121.181 121.223 -0.440 0.000 2.012 203 L HA -0.151 4.186 4.340 -0.006 0.000 0.210 203 L C -0.220 176.066 176.870 -0.973 0.000 1.073 203 L CA 1.620 56.009 54.840 -0.753 0.000 0.748 203 L CB -2.227 39.401 42.059 -0.718 0.000 0.891 203 L HN 0.191 nan 8.230 nan 0.000 0.431 204 P HA -0.236 nan 4.420 nan 0.000 0.215 204 P C 1.875 178.875 177.300 -0.500 0.000 1.157 204 P CA 1.675 64.528 63.100 -0.412 0.000 0.874 204 P CB -0.035 31.468 31.700 -0.329 0.000 0.790 205 M N -1.425 117.730 119.600 -0.741 0.000 2.149 205 M HA -0.154 4.322 4.480 -0.006 0.000 0.261 205 M C 1.831 177.851 176.300 -0.467 0.000 1.064 205 M CA 1.789 56.746 55.300 -0.571 0.000 1.102 205 M CB -0.507 31.782 32.600 -0.518 0.000 1.369 205 M HN -0.127 nan 8.290 nan 0.000 0.408 206 L N -1.084 119.776 121.223 -0.606 0.000 2.072 206 L HA -0.159 4.177 4.340 -0.006 0.000 0.205 206 L C 2.232 178.479 176.870 -1.040 0.000 1.079 206 L CA 0.738 55.032 54.840 -0.909 0.000 0.752 206 L CB -0.707 40.891 42.059 -0.768 0.000 0.906 206 L HN 0.202 nan 8.230 nan 0.000 0.436 207 F N 0.900 120.512 119.950 -0.563 0.000 2.095 207 F HA -0.237 4.286 4.527 -0.006 0.000 0.298 207 F C 2.488 178.112 175.800 -0.293 0.000 1.104 207 F CA 1.467 59.279 58.000 -0.314 0.000 1.232 207 F CB -1.112 37.800 39.000 -0.146 0.000 0.987 207 F HN 0.082 nan 8.300 nan 0.000 0.475 208 I N -1.861 118.673 120.570 -0.061 0.000 2.361 208 I HA -0.180 3.987 4.170 -0.006 0.000 0.251 208 I C 2.262 178.287 176.117 -0.153 0.000 1.133 208 I CA 1.327 62.605 61.300 -0.036 0.000 1.413 208 I CB -0.874 37.169 38.000 0.071 0.000 1.073 208 I HN 0.125 nan 8.210 nan 0.000 0.424 209 L N 0.227 121.194 121.223 -0.427 0.000 2.072 209 L HA -0.022 4.314 4.340 -0.006 0.000 0.205 209 L C 2.181 178.460 176.870 -0.984 0.000 1.079 209 L CA 1.738 56.104 54.840 -0.789 0.000 0.752 209 L CB -0.596 40.815 42.059 -1.081 0.000 0.906 209 L HN 0.093 nan 8.230 nan 0.000 0.436 210 F N -0.074 119.432 119.950 -0.739 0.000 2.186 210 F HA -0.105 4.418 4.527 -0.006 0.000 0.299 210 F C 2.398 178.035 175.800 -0.271 0.000 1.090 210 F CA 0.900 58.560 58.000 -0.568 0.000 1.307 210 F CB -1.088 37.764 39.000 -0.248 0.000 1.019 210 F HN 0.041 nan 8.300 nan 0.000 0.489 211 I N 0.075 120.627 120.570 -0.031 0.000 2.208 211 I HA -0.358 3.808 4.170 -0.006 0.000 0.245 211 I C 2.669 178.765 176.117 -0.035 0.000 1.097 211 I CA 1.740 63.029 61.300 -0.017 0.000 1.363 211 I CB -0.577 37.413 38.000 -0.018 0.000 1.051 211 I HN 0.200 nan 8.210 nan 0.000 0.413 212 S N 0.364 115.997 115.700 -0.112 0.000 2.383 212 S HA -0.221 4.246 4.470 -0.006 0.000 0.229 212 S C 1.687 176.232 174.600 -0.092 0.000 1.030 212 S CA 0.927 59.068 58.200 -0.098 0.000 1.002 212 S CB -0.681 62.438 63.200 -0.135 0.000 0.829 212 S HN 0.484 nan 8.310 nan 0.000 0.467 213 W N 2.979 124.176 121.300 -0.172 0.000 2.611 213 W HA 0.131 4.787 4.660 -0.006 0.000 0.251 213 W C 2.688 179.196 176.519 -0.018 0.000 1.265 213 W CA 0.797 58.016 57.345 -0.209 0.000 1.295 213 W CB -1.865 27.744 29.460 0.248 0.000 1.129 213 W HN 0.664 nan 8.180 nan 0.000 0.630 214 T N -2.345 112.334 114.554 0.208 0.000 3.007 214 T HA 0.012 4.358 4.350 -0.006 0.000 0.270 214 T C 1.934 176.745 174.700 0.186 0.000 1.107 214 T CA 1.233 63.489 62.100 0.260 0.000 1.118 214 T CB -0.318 68.615 68.868 0.107 0.000 0.889 214 T HN 0.011 nan 8.240 nan 0.000 0.506 215 A N 0.594 123.357 122.820 -0.094 0.000 2.178 215 A HA 0.187 4.503 4.320 -0.006 0.000 0.218 215 A C 1.559 179.032 177.584 -0.184 0.000 1.157 215 A CA 0.642 52.571 52.037 -0.180 0.000 0.689 215 A CB -1.038 17.780 19.000 -0.303 0.000 0.787 215 A HN 0.567 nan 8.150 nan 0.000 0.465 216 F N -2.412 117.547 119.950 0.015 0.000 2.780 216 F HA 0.061 4.584 4.527 -0.006 0.000 0.299 216 F C 1.192 176.725 175.800 -0.445 0.000 1.146 216 F CA -0.312 57.500 58.000 -0.313 0.000 1.428 216 F CB -0.162 38.472 39.000 -0.611 0.000 1.115 216 F HN 0.447 nan 8.300 nan 0.000 0.583 217 W N 0.049 121.416 121.300 0.111 0.000 2.506 217 W HA 0.404 5.060 4.660 -0.006 0.000 0.394 217 W C 0.289 176.834 176.519 0.044 0.000 0.920 217 W CA -0.179 57.211 57.345 0.074 0.000 2.221 217 W CB 0.449 29.948 29.460 0.064 0.000 1.197 217 W HN -0.203 nan 8.180 nan 0.000 0.627 218 S N -0.142 115.658 115.700 0.167 0.000 2.548 218 S HA 0.374 4.841 4.470 -0.006 0.000 0.276 218 S C 0.715 175.366 174.600 0.084 0.000 1.129 218 S CA -0.209 58.059 58.200 0.113 0.000 0.931 218 S CB 1.448 64.701 63.200 0.089 0.000 1.068 218 S HN 0.069 nan 8.310 nan 0.000 0.480 219 T N 0.478 115.082 114.554 0.083 0.000 3.060 219 T HA 0.207 4.554 4.350 -0.006 0.000 0.249 219 T C 0.848 175.616 174.700 0.113 0.000 1.079 219 T CA 0.050 62.201 62.100 0.085 0.000 1.013 219 T CB 0.038 68.945 68.868 0.065 0.000 0.975 219 T HN 0.506 nan 8.240 nan 0.000 0.518 220 S N 1.338 117.099 115.700 0.102 0.000 2.423 220 S HA 0.190 4.656 4.470 -0.006 0.000 0.302 220 S C 0.807 175.487 174.600 0.134 0.000 1.143 220 S CA -0.826 57.438 58.200 0.106 0.000 1.080 220 S CB -0.187 63.050 63.200 0.062 0.000 1.081 220 S HN 0.377 nan 8.310 nan 0.000 0.522 221 Y N 5.471 125.791 120.300 0.034 0.000 2.128 221 Y HA -0.171 4.375 4.550 -0.006 0.000 0.284 221 Y C 2.177 178.039 175.900 -0.064 0.000 1.154 221 Y CA 2.464 60.547 58.100 -0.030 0.000 1.149 221 Y CB -0.294 38.072 38.460 -0.157 0.000 0.976 221 Y HN 0.803 nan 8.280 nan 0.000 0.505 222 E N 0.345 120.484 120.200 -0.101 0.000 2.118 222 E HA -0.235 4.112 4.350 -0.006 0.000 0.195 222 E C 2.328 178.841 176.600 -0.145 0.000 0.992 222 E CA 1.424 57.717 56.400 -0.179 0.000 0.804 222 E CB -1.171 28.488 29.700 -0.069 0.000 0.741 222 E HN 0.537 nan 8.360 nan 0.000 0.458 223 A N 1.757 124.533 122.820 -0.072 0.000 1.929 223 A HA -0.130 4.187 4.320 -0.006 0.000 0.216 223 A C 1.998 179.538 177.584 -0.073 0.000 1.176 223 A CA 1.278 53.283 52.037 -0.054 0.000 0.628 223 A CB -0.394 18.598 19.000 -0.014 0.000 0.816 223 A HN 0.136 nan 8.150 nan 0.000 0.444 224 N N 0.385 119.039 118.700 -0.076 0.000 2.084 224 N HA -0.127 4.609 4.740 -0.006 0.000 0.190 224 N C 1.685 177.116 175.510 -0.133 0.000 1.030 224 N CA 1.544 54.544 53.050 -0.083 0.000 0.849 224 N CB -0.802 37.670 38.487 -0.025 0.000 1.012 224 N HN 0.199 nan 8.380 nan 0.000 0.423 225 V N 1.264 121.024 119.914 -0.257 0.000 2.324 225 V HA -0.261 3.855 4.120 -0.006 0.000 0.250 225 V C 2.150 178.151 176.094 -0.154 0.000 1.060 225 V CA 1.959 64.091 62.300 -0.281 0.000 1.042 225 V CB -0.890 30.622 31.823 -0.518 0.000 0.650 225 V HN 0.400 nan 8.190 nan 0.000 0.450 226 T N 0.010 114.484 114.554 -0.134 0.000 2.674 226 T HA -0.162 4.184 4.350 -0.006 0.000 0.265 226 T C 1.867 176.536 174.700 -0.052 0.000 1.039 226 T CA 1.671 63.723 62.100 -0.081 0.000 1.150 226 T CB -0.316 68.510 68.868 -0.071 0.000 0.864 226 T HN 0.278 nan 8.240 nan 0.000 0.427 227 L N 0.700 121.893 121.223 -0.050 0.000 1.971 227 L HA -0.160 4.177 4.340 -0.006 0.000 0.215 227 L C 2.686 179.557 176.870 0.002 0.000 1.072 227 L CA 1.351 56.173 54.840 -0.029 0.000 0.758 227 L CB -0.631 41.403 42.059 -0.043 0.000 0.889 227 L HN 0.161 nan 8.230 nan 0.000 0.433 228 V N -1.324 118.590 119.914 0.001 0.000 2.307 228 V HA -0.232 3.884 4.120 -0.006 0.000 0.245 228 V C 2.313 178.467 176.094 0.100 0.000 1.045 228 V CA 1.460 63.811 62.300 0.085 0.000 1.024 228 V CB -0.353 31.507 31.823 0.062 0.000 0.651 228 V HN 0.201 nan 8.190 nan 0.000 0.449 229 V N -0.022 119.905 119.914 0.023 0.000 2.261 229 V HA -0.247 3.869 4.120 -0.006 0.000 0.246 229 V C 2.632 178.712 176.094 -0.025 0.000 1.047 229 V CA 2.355 64.654 62.300 -0.001 0.000 1.015 229 V CB -0.722 31.088 31.823 -0.021 0.000 0.642 229 V HN 0.539 nan 8.190 nan 0.000 0.446 230 S N 0.566 116.254 115.700 -0.020 0.000 2.369 230 S HA -0.284 4.183 4.470 -0.006 0.000 0.225 230 S C 2.216 176.802 174.600 -0.024 0.000 1.043 230 S CA 2.432 60.619 58.200 -0.023 0.000 1.074 230 S CB -0.732 62.458 63.200 -0.016 0.000 0.962 230 S HN 0.883 nan 8.310 nan 0.000 0.433 231 T N 1.275 115.836 114.554 0.012 0.000 2.759 231 T HA -0.108 4.239 4.350 -0.006 0.000 0.269 231 T C 1.765 176.372 174.700 -0.156 0.000 1.042 231 T CA 1.386 63.511 62.100 0.042 0.000 1.140 231 T CB -0.679 68.293 68.868 0.174 0.000 0.864 231 T HN 0.217 nan 8.240 nan 0.000 0.455 232 L N 0.794 121.797 121.223 -0.367 0.000 2.042 232 L HA 0.128 4.464 4.340 -0.006 0.000 0.210 232 L C 2.360 179.045 176.870 -0.309 0.000 1.076 232 L CA 1.372 55.768 54.840 -0.740 0.000 0.749 232 L CB -0.719 41.070 42.059 -0.450 0.000 0.893 232 L HN 0.315 nan 8.230 nan 0.000 0.432 233 I N -0.455 120.028 120.570 -0.145 0.000 2.226 233 I HA -0.281 3.885 4.170 -0.006 0.000 0.245 233 I C 2.543 178.613 176.117 -0.078 0.000 1.100 233 I CA 1.250 62.504 61.300 -0.077 0.000 1.374 233 I CB -0.470 37.500 38.000 -0.051 0.000 1.057 233 I HN 0.374 nan 8.210 nan 0.000 0.413 234 A N -0.387 122.396 122.820 -0.061 0.000 1.972 234 A HA -0.302 4.015 4.320 -0.006 0.000 0.219 234 A C 2.134 179.747 177.584 0.050 0.000 1.169 234 A CA 1.998 54.020 52.037 -0.025 0.000 0.635 234 A CB -0.922 18.111 19.000 0.055 0.000 0.810 234 A HN 0.548 nan 8.150 nan 0.000 0.446 235 H N -0.264 118.749 119.070 -0.094 0.000 2.357 235 H HA 0.006 4.558 4.556 -0.006 0.000 0.301 235 H C 1.692 176.970 175.328 -0.083 0.000 1.082 235 H CA 1.869 57.856 56.048 -0.102 0.000 1.342 235 H CB -0.232 29.285 29.762 -0.408 0.000 1.389 235 H HN 0.416 nan 8.280 nan 0.000 0.511 236 I N 0.343 120.846 120.570 -0.111 0.000 2.208 236 I HA -0.291 3.876 4.170 -0.006 0.000 0.245 236 I C 2.713 178.785 176.117 -0.074 0.000 1.097 236 I CA 1.121 62.411 61.300 -0.017 0.000 1.363 236 I CB -0.469 37.570 38.000 0.065 0.000 1.051 236 I HN 0.445 nan 8.210 nan 0.000 0.413 237 A N 0.621 123.362 122.820 -0.132 0.000 1.883 237 A HA -0.223 4.093 4.320 -0.006 0.000 0.217 237 A C 2.111 179.543 177.584 -0.254 0.000 1.186 237 A CA 1.715 53.620 52.037 -0.221 0.000 0.624 237 A CB -1.015 17.784 19.000 -0.335 0.000 0.822 237 A HN 0.327 nan 8.150 nan 0.000 0.444 238 F N 0.354 120.209 119.950 -0.159 0.000 2.113 238 F HA -0.152 4.372 4.527 -0.006 0.000 0.297 238 F C 2.330 178.031 175.800 -0.165 0.000 1.103 238 F CA 1.500 59.402 58.000 -0.162 0.000 1.248 238 F CB -0.699 38.188 39.000 -0.187 0.000 0.999 238 F HN 0.326 nan 8.300 nan 0.000 0.475 239 N N 1.254 119.905 118.700 -0.082 0.000 2.018 239 N HA -0.227 4.510 4.740 -0.006 0.000 0.196 239 N C 1.836 177.355 175.510 0.015 0.000 1.043 239 N CA 1.941 54.968 53.050 -0.039 0.000 0.856 239 N CB -0.589 37.904 38.487 0.010 0.000 1.042 239 N HN 0.312 nan 8.380 nan 0.000 0.423 240 I N -0.004 120.563 120.570 -0.005 0.000 2.163 240 I HA -0.277 3.889 4.170 -0.006 0.000 0.243 240 I C 2.259 178.367 176.117 -0.015 0.000 1.085 240 I CA 0.795 62.087 61.300 -0.012 0.000 1.347 240 I CB -0.352 37.631 38.000 -0.028 0.000 1.044 240 I HN 0.213 nan 8.210 nan 0.000 0.408 241 L N 0.510 121.720 121.223 -0.021 0.000 2.012 241 L HA -0.185 4.152 4.340 -0.006 0.000 0.210 241 L C 2.415 179.311 176.870 0.044 0.000 1.073 241 L CA 1.832 56.672 54.840 -0.001 0.000 0.748 241 L CB -0.554 41.501 42.059 -0.006 0.000 0.891 241 L HN -0.018 nan 8.230 nan 0.000 0.431 242 V N 0.814 120.773 119.914 0.076 0.000 2.261 242 V HA -0.316 3.800 4.120 -0.006 0.000 0.246 242 V C 2.634 178.741 176.094 0.022 0.000 1.047 242 V CA 2.088 64.447 62.300 0.098 0.000 1.015 242 V CB -0.986 30.911 31.823 0.123 0.000 0.642 242 V HN 0.762 nan 8.190 nan 0.000 0.446 243 E N 1.110 121.305 120.200 -0.007 0.000 2.265 243 E HA -0.239 4.108 4.350 -0.006 0.000 0.196 243 E C 1.965 178.524 176.600 -0.069 0.000 0.996 243 E CA 1.740 58.107 56.400 -0.055 0.000 0.832 243 E CB -0.572 29.105 29.700 -0.038 0.000 0.756 243 E HN 0.736 nan 8.360 nan 0.000 0.491 244 T N -1.034 113.497 114.554 -0.038 0.000 2.904 244 T HA -0.049 4.298 4.350 -0.006 0.000 0.267 244 T C 1.691 176.369 174.700 -0.037 0.000 1.059 244 T CA 0.931 63.010 62.100 -0.036 0.000 1.137 244 T CB -0.244 68.612 68.868 -0.020 0.000 0.879 244 T HN 0.045 nan 8.240 nan 0.000 0.467 245 N N 0.819 119.507 118.700 -0.021 0.000 2.515 245 N HA 0.245 4.981 4.740 -0.006 0.000 0.185 245 N C 0.033 175.485 175.510 -0.095 0.000 1.109 245 N CA 0.260 53.312 53.050 0.002 0.000 0.903 245 N CB -0.031 38.512 38.487 0.094 0.000 0.969 245 N HN 0.501 nan 8.380 nan 0.000 0.450 246 L N 0.933 122.025 121.223 -0.219 0.000 2.354 246 L HA 0.496 4.832 4.340 -0.006 0.000 0.264 246 L C -2.314 174.317 176.870 -0.399 0.000 1.008 246 L CA -1.911 52.657 54.840 -0.454 0.000 0.819 246 L CB 2.548 44.242 42.059 -0.607 0.000 1.339 246 L HN -0.163 nan 8.230 nan 0.000 0.420 247 P HA 0.184 nan 4.420 nan 0.000 0.278 247 P C -1.397 175.707 177.300 -0.327 0.000 1.258 247 P CA -0.709 62.192 63.100 -0.332 0.000 0.811 247 P CB 0.714 32.262 31.700 -0.252 0.000 1.063 248 K N 0.884 121.159 120.400 -0.209 0.000 2.315 248 K HA 0.217 4.534 4.320 -0.006 0.000 0.291 248 K C 0.432 176.901 176.600 -0.218 0.000 1.074 248 K CA 0.010 56.182 56.287 -0.192 0.000 0.936 248 K CB -0.322 32.102 32.500 -0.127 0.000 1.049 248 K HN 0.494 nan 8.250 nan 0.000 0.471 249 T N -0.012 114.348 114.554 -0.323 0.000 2.882 249 T HA 0.265 4.611 4.350 -0.006 0.000 0.287 249 T C -1.295 173.163 174.700 -0.403 0.000 0.992 249 T CA -1.714 60.081 62.100 -0.507 0.000 1.076 249 T CB 1.320 69.577 68.868 -1.018 0.000 0.961 249 T HN 0.339 nan 8.240 nan 0.000 0.490 250 P HA 0.130 nan 4.420 nan 0.000 0.245 250 P C -0.473 176.829 177.300 0.002 0.000 1.212 250 P CA 0.136 63.184 63.100 -0.085 0.000 0.774 250 P CB -0.368 31.346 31.700 0.024 0.000 0.999 251 Y N -2.712 117.615 120.300 0.044 0.000 2.598 251 Y HA 0.743 5.289 4.550 -0.006 0.000 0.340 251 Y C 0.086 176.039 175.900 0.089 0.000 1.038 251 Y CA -2.399 55.736 58.100 0.059 0.000 1.100 251 Y CB 0.401 38.904 38.460 0.072 0.000 1.281 251 Y HN -0.373 nan 8.280 nan 0.000 0.488 252 M N 2.911 122.719 119.600 0.347 0.000 2.180 252 M HA 0.339 4.815 4.480 -0.006 0.000 0.358 252 M C -0.062 176.567 176.300 0.548 0.000 1.233 252 M CA -0.006 55.489 55.300 0.325 0.000 1.114 252 M CB 0.959 33.740 32.600 0.301 0.000 1.594 252 M HN 0.936 nan 8.290 nan 0.000 0.467 253 T N 1.769 116.550 114.554 0.379 0.000 2.927 253 T HA 0.262 4.608 4.350 -0.006 0.000 0.281 253 T C 0.810 175.533 174.700 0.038 0.000 0.998 253 T CA -0.450 61.880 62.100 0.383 0.000 1.019 253 T CB 0.523 69.569 68.868 0.297 0.000 1.061 253 T HN 0.723 nan 8.240 nan 0.000 0.518 254 Y N 1.479 121.559 120.300 -0.367 0.000 2.114 254 Y HA -0.145 4.401 4.550 -0.006 0.000 0.284 254 Y C 2.715 178.449 175.900 -0.277 0.000 1.143 254 Y CA 2.279 59.866 58.100 -0.856 0.000 1.135 254 Y CB -0.810 37.370 38.460 -0.467 0.000 0.980 254 Y HN 0.773 nan 8.280 nan 0.000 0.499 255 T N -0.070 114.399 114.554 -0.141 0.000 2.684 255 T HA -0.184 4.162 4.350 -0.006 0.000 0.267 255 T C 1.945 176.617 174.700 -0.046 0.000 1.036 255 T CA 1.400 63.440 62.100 -0.100 0.000 1.148 255 T CB -1.141 67.813 68.868 0.144 0.000 0.863 255 T HN 0.648 nan 8.240 nan 0.000 0.436 256 G N 1.330 110.142 108.800 0.019 0.000 2.476 256 G HA2 -0.146 3.811 3.960 -0.006 0.000 0.218 256 G HA3 -0.146 3.811 3.960 -0.006 0.000 0.218 256 G C 1.843 176.822 174.900 0.133 0.000 1.164 256 G CA 1.128 46.274 45.100 0.078 0.000 0.768 256 G HN 0.600 nan 8.290 nan 0.000 0.560 257 A N 1.060 123.919 122.820 0.065 0.000 1.865 257 A HA -0.047 4.270 4.320 -0.006 0.000 0.217 257 A C 2.384 180.061 177.584 0.156 0.000 1.191 257 A CA 1.760 53.885 52.037 0.146 0.000 0.623 257 A CB -0.387 18.664 19.000 0.084 0.000 0.826 257 A HN 0.285 nan 8.150 nan 0.000 0.444 258 I N 0.575 121.116 120.570 -0.048 0.000 2.091 258 I HA -0.277 3.890 4.170 -0.006 0.000 0.239 258 I C 2.541 178.744 176.117 0.142 0.000 1.061 258 I CA 1.454 62.735 61.300 -0.032 0.000 1.317 258 I CB -1.483 36.386 38.000 -0.219 0.000 1.031 258 I HN 0.317 nan 8.210 nan 0.000 0.401 259 I N 0.258 120.937 120.570 0.182 0.000 2.151 259 I HA -0.357 3.809 4.170 -0.006 0.000 0.243 259 I C 2.723 179.149 176.117 0.515 0.000 1.080 259 I CA 1.902 63.405 61.300 0.339 0.000 1.339 259 I CB -0.831 37.322 38.000 0.255 0.000 1.039 259 I HN 0.143 nan 8.210 nan 0.000 0.409 260 F N 1.313 121.476 119.950 0.356 0.000 2.102 260 F HA -0.258 4.265 4.527 -0.006 0.000 0.298 260 F C 2.768 178.815 175.800 0.411 0.000 1.105 260 F CA 1.676 59.919 58.000 0.405 0.000 1.239 260 F CB -0.158 38.979 39.000 0.229 0.000 0.991 260 F HN -0.105 nan 8.300 nan 0.000 0.474 261 M N 0.313 120.055 119.600 0.237 0.000 2.080 261 M HA -0.245 4.231 4.480 -0.006 0.000 0.260 261 M C 2.151 178.649 176.300 0.329 0.000 1.068 261 M CA 2.062 57.505 55.300 0.239 0.000 1.109 261 M CB -0.512 32.278 32.600 0.317 0.000 1.342 261 M HN 0.306 nan 8.290 nan 0.000 0.405 262 I N -0.382 120.336 120.570 0.246 0.000 2.248 262 I HA -0.352 3.814 4.170 -0.006 0.000 0.248 262 I C 2.020 178.226 176.117 0.148 0.000 1.107 262 I CA 1.572 62.939 61.300 0.111 0.000 1.373 262 I CB -0.609 37.304 38.000 -0.145 0.000 1.055 262 I HN 0.299 nan 8.210 nan 0.000 0.418 263 Y N 0.696 121.036 120.300 0.067 0.000 2.128 263 Y HA -0.268 4.279 4.550 -0.006 0.000 0.284 263 Y C 2.400 178.407 175.900 0.178 0.000 1.154 263 Y CA 1.617 59.780 58.100 0.105 0.000 1.149 263 Y CB -0.589 37.835 38.460 -0.060 0.000 0.976 263 Y HN 0.072 nan 8.280 nan 0.000 0.505 264 L N -1.787 119.558 121.223 0.204 0.000 2.043 264 L HA -0.270 4.066 4.340 -0.006 0.000 0.212 264 L C 2.173 179.204 176.870 0.269 0.000 1.075 264 L CA 1.463 56.408 54.840 0.176 0.000 0.752 264 L CB -0.836 41.240 42.059 0.028 0.000 0.891 264 L HN 0.155 nan 8.230 nan 0.000 0.432 265 F N -1.378 118.705 119.950 0.221 0.000 2.171 265 F HA -0.258 4.265 4.527 -0.006 0.000 0.300 265 F C 2.352 178.346 175.800 0.322 0.000 1.090 265 F CA 1.419 59.593 58.000 0.289 0.000 1.293 265 F CB -0.487 38.681 39.000 0.279 0.000 1.013 265 F HN -0.060 nan 8.300 nan 0.000 0.486 266 Y N -1.741 118.810 120.300 0.418 0.000 2.200 266 Y HA -0.226 4.320 4.550 -0.006 0.000 0.290 266 Y C 2.267 178.340 175.900 0.288 0.000 1.137 266 Y CA 1.313 59.583 58.100 0.283 0.000 1.163 266 Y CB -0.865 37.677 38.460 0.136 0.000 0.988 266 Y HN 0.025 nan 8.280 nan 0.000 0.518 267 F N -0.143 120.008 119.950 0.336 0.000 2.075 267 F HA -0.234 4.289 4.527 -0.006 0.000 0.297 267 F C 2.223 178.150 175.800 0.212 0.000 1.113 267 F CA 1.471 59.609 58.000 0.230 0.000 1.218 267 F CB -0.728 38.373 39.000 0.168 0.000 0.984 267 F HN -0.210 nan 8.300 nan 0.000 0.472 268 V N 0.423 120.491 119.914 0.255 0.000 2.343 268 V HA -0.321 3.796 4.120 -0.006 0.000 0.247 268 V C 2.704 178.999 176.094 0.335 0.000 1.051 268 V CA 1.767 64.188 62.300 0.202 0.000 1.036 268 V CB -1.689 30.202 31.823 0.113 0.000 0.654 268 V HN 0.476 nan 8.190 nan 0.000 0.451 269 A N -0.290 122.806 122.820 0.460 0.000 1.902 269 A HA -0.166 4.150 4.320 -0.006 0.000 0.217 269 A C 2.428 180.085 177.584 0.122 0.000 1.181 269 A CA 2.086 54.289 52.037 0.278 0.000 0.623 269 A CB -0.704 18.397 19.000 0.169 0.000 0.818 269 A HN 0.326 nan 8.150 nan 0.000 0.443 270 V N 0.768 120.723 119.914 0.068 0.000 2.287 270 V HA -0.270 3.846 4.120 -0.006 0.000 0.248 270 V C 2.478 178.553 176.094 -0.032 0.000 1.053 270 V CA 1.915 64.211 62.300 -0.006 0.000 1.027 270 V CB -0.640 31.144 31.823 -0.064 0.000 0.646 270 V HN 0.534 nan 8.190 nan 0.000 0.447 271 I N -0.051 120.441 120.570 -0.131 0.000 2.118 271 I HA -0.244 3.922 4.170 -0.006 0.000 0.241 271 I C 2.623 178.753 176.117 0.022 0.000 1.070 271 I CA 1.849 63.090 61.300 -0.099 0.000 1.327 271 I CB -1.480 36.444 38.000 -0.128 0.000 1.034 271 I HN 0.441 nan 8.210 nan 0.000 0.405 272 E N 1.507 121.766 120.200 0.098 0.000 2.049 272 E HA -0.201 4.145 4.350 -0.006 0.000 0.198 272 E C 2.384 179.061 176.600 0.129 0.000 1.007 272 E CA 1.706 58.189 56.400 0.138 0.000 0.809 272 E CB -0.295 29.553 29.700 0.247 0.000 0.749 272 E HN 0.265 nan 8.360 nan 0.000 0.450 273 V N 0.968 120.964 119.914 0.137 0.000 2.324 273 V HA -0.301 3.816 4.120 -0.006 0.000 0.250 273 V C 2.529 178.772 176.094 0.247 0.000 1.060 273 V CA 2.323 64.729 62.300 0.176 0.000 1.042 273 V CB -0.820 31.081 31.823 0.130 0.000 0.650 273 V HN 0.360 nan 8.190 nan 0.000 0.450 274 T N -0.557 114.113 114.554 0.194 0.000 2.701 274 T HA -0.152 4.194 4.350 -0.006 0.000 0.263 274 T C 1.920 176.659 174.700 0.065 0.000 1.040 274 T CA 1.616 63.791 62.100 0.125 0.000 1.147 274 T CB -0.248 68.673 68.868 0.089 0.000 0.865 274 T HN 0.274 nan 8.240 nan 0.000 0.426 275 V N 1.770 121.717 119.914 0.056 0.000 2.255 275 V HA -0.254 3.863 4.120 -0.006 0.000 0.247 275 V C 2.737 178.879 176.094 0.080 0.000 1.051 275 V CA 2.032 64.364 62.300 0.052 0.000 1.018 275 V CB -0.759 31.080 31.823 0.026 0.000 0.641 275 V HN 0.519 nan 8.190 nan 0.000 0.445 276 Q N -0.293 119.551 119.800 0.074 0.000 2.045 276 Q HA -0.347 3.989 4.340 -0.006 0.000 0.206 276 Q C 2.275 178.297 176.000 0.037 0.000 0.991 276 Q CA 2.777 58.616 55.803 0.060 0.000 0.851 276 Q CB -0.341 28.448 28.738 0.084 0.000 0.911 276 Q HN 0.865 nan 8.270 nan 0.000 0.418 277 H N -0.850 118.171 119.070 -0.083 0.000 2.321 277 H HA -0.192 4.360 4.556 -0.006 0.000 0.300 277 H C 1.855 177.091 175.328 -0.154 0.000 1.087 277 H CA 2.168 58.087 56.048 -0.216 0.000 1.319 277 H CB -0.670 28.665 29.762 -0.713 0.000 1.379 277 H HN 0.435 nan 8.280 nan 0.000 0.501 278 Y N 0.613 120.764 120.300 -0.248 0.000 2.081 278 Y HA -0.284 4.262 4.550 -0.006 0.000 0.280 278 Y C 2.338 178.113 175.900 -0.210 0.000 1.163 278 Y CA 2.120 60.085 58.100 -0.225 0.000 1.135 278 Y CB -0.386 38.016 38.460 -0.097 0.000 0.970 278 Y HN 0.228 nan 8.280 nan 0.000 0.498 279 L N 0.199 121.420 121.223 -0.004 0.000 2.012 279 L HA -0.282 4.055 4.340 -0.006 0.000 0.210 279 L C 2.567 179.345 176.870 -0.154 0.000 1.073 279 L CA 2.052 56.858 54.840 -0.058 0.000 0.748 279 L CB -0.673 41.392 42.059 0.009 0.000 0.891 279 L HN 0.193 nan 8.230 nan 0.000 0.431 280 K N 0.147 120.445 120.400 -0.170 0.000 2.032 280 K HA -0.189 4.128 4.320 -0.006 0.000 0.209 280 K C 1.984 178.443 176.600 -0.236 0.000 1.048 280 K CA 1.706 57.889 56.287 -0.173 0.000 0.927 280 K CB -0.148 32.263 32.500 -0.148 0.000 0.712 280 K HN 0.038 nan 8.250 nan 0.000 0.441 281 V N 1.457 121.139 119.914 -0.386 0.000 2.343 281 V HA -0.190 3.926 4.120 -0.006 0.000 0.247 281 V C 1.937 177.851 176.094 -0.300 0.000 1.051 281 V CA 1.915 63.992 62.300 -0.372 0.000 1.036 281 V CB -0.407 31.105 31.823 -0.518 0.000 0.654 281 V HN 0.427 nan 8.190 nan 0.000 0.451 282 E N -0.184 119.804 120.200 -0.354 0.000 2.485 282 E HA -0.009 4.337 4.350 -0.006 0.000 0.194 282 E C 0.592 177.090 176.600 -0.169 0.000 1.098 282 E CA 0.309 56.534 56.400 -0.290 0.000 0.878 282 E CB -0.083 29.395 29.700 -0.369 0.000 0.939 282 E HN 0.577 nan 8.360 nan 0.000 0.503 283 S N 0.750 116.361 115.700 -0.148 0.000 3.581 283 S HA -0.223 4.243 4.470 -0.006 0.000 0.354 283 S C 0.036 174.591 174.600 -0.075 0.000 1.059 283 S CA 1.110 59.251 58.200 -0.098 0.000 1.060 283 S CB -1.316 61.837 63.200 -0.080 0.000 0.908 283 S HN 0.621 nan 8.310 nan 0.000 0.475 284 Q N -2.254 117.500 119.800 -0.077 0.000 3.075 284 Q HA 0.381 4.717 4.340 -0.006 0.000 0.318 284 Q C -2.866 173.107 176.000 -0.044 0.000 0.907 284 Q CA -1.828 53.944 55.803 -0.051 0.000 0.882 284 Q CB 0.881 29.596 28.738 -0.038 0.000 1.386 284 Q HN 0.175 nan 8.270 nan 0.000 0.408 285 P HA -0.024 nan 4.420 nan 0.000 0.234 285 P C 1.009 178.294 177.300 -0.025 0.000 1.167 285 P CA 1.056 64.136 63.100 -0.034 0.000 0.763 285 P CB 0.331 32.013 31.700 -0.031 0.000 0.835 286 A N 0.142 122.947 122.820 -0.024 0.000 1.930 286 A HA -0.108 4.209 4.320 -0.006 0.000 0.215 286 A C 2.246 179.817 177.584 -0.022 0.000 1.176 286 A CA 0.866 52.890 52.037 -0.021 0.000 0.632 286 A CB -0.588 18.401 19.000 -0.019 0.000 0.819 286 A HN 0.010 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 -0.067 4.269 4.340 -0.006 0.000 0.232 287 R C 2.506 178.795 176.300 -0.019 0.000 1.131 287 R CA 1.296 57.386 56.100 -0.017 0.000 0.955 287 R CB -0.769 29.525 30.300 -0.009 0.000 0.851 287 R HN 0.486 nan 8.270 nan 0.000 0.432 288 A N 1.669 124.480 122.820 -0.016 0.000 1.883 288 A HA -0.163 4.154 4.320 -0.006 0.000 0.217 288 A C 2.452 180.023 177.584 -0.023 0.000 1.186 288 A CA 2.012 54.042 52.037 -0.012 0.000 0.624 288 A CB -0.661 18.331 19.000 -0.012 0.000 0.822 288 A HN 0.402 nan 8.150 nan 0.000 0.444 289 A N 0.155 122.958 122.820 -0.028 0.000 1.902 289 A HA -0.095 4.222 4.320 -0.006 0.000 0.217 289 A C 2.505 180.055 177.584 -0.057 0.000 1.181 289 A CA 2.430 54.444 52.037 -0.039 0.000 0.623 289 A CB -0.930 18.053 19.000 -0.029 0.000 0.818 289 A HN 0.965 nan 8.150 nan 0.000 0.443 290 S N -0.144 115.527 115.700 -0.049 0.000 2.387 290 S HA -0.035 4.431 4.470 -0.006 0.000 0.226 290 S C 1.847 176.403 174.600 -0.075 0.000 1.026 290 S CA 1.140 59.305 58.200 -0.058 0.000 0.972 290 S CB -0.682 62.492 63.200 -0.044 0.000 0.814 290 S HN 0.452 nan 8.310 nan 0.000 0.477 291 I N 2.257 122.790 120.570 -0.062 0.000 2.179 291 I HA -0.192 3.974 4.170 -0.006 0.000 0.242 291 I C 2.768 178.818 176.117 -0.112 0.000 1.088 291 I CA 1.658 62.918 61.300 -0.067 0.000 1.357 291 I CB -0.950 37.030 38.000 -0.033 0.000 1.051 291 I HN 0.327 nan 8.210 nan 0.000 0.409 292 T N 0.285 114.775 114.554 -0.107 0.000 2.684 292 T HA -0.191 4.156 4.350 -0.006 0.000 0.267 292 T C 2.015 176.541 174.700 -0.289 0.000 1.036 292 T CA 1.249 63.253 62.100 -0.160 0.000 1.148 292 T CB -0.319 68.492 68.868 -0.094 0.000 0.863 292 T HN 0.282 nan 8.240 nan 0.000 0.436 293 R N 0.834 121.199 120.500 -0.225 0.000 2.091 293 R HA -0.039 4.298 4.340 -0.006 0.000 0.238 293 R C 2.813 178.976 176.300 -0.228 0.000 1.136 293 R CA 1.366 57.329 56.100 -0.228 0.000 0.959 293 R CB -0.492 29.728 30.300 -0.133 0.000 0.856 293 R HN 0.408 nan 8.270 nan 0.000 0.437 294 A N 0.490 123.194 122.820 -0.194 0.000 1.873 294 A HA -0.127 4.189 4.320 -0.006 0.000 0.215 294 A C 2.224 179.660 177.584 -0.247 0.000 1.186 294 A CA 1.624 53.557 52.037 -0.175 0.000 0.616 294 A CB -0.504 18.417 19.000 -0.131 0.000 0.823 294 A HN 0.237 nan 8.150 nan 0.000 0.442 295 S N -0.081 115.409 115.700 -0.349 0.000 2.380 295 S HA -0.255 4.211 4.470 -0.006 0.000 0.229 295 S C 1.988 176.121 174.600 -0.779 0.000 1.043 295 S CA 1.753 59.622 58.200 -0.552 0.000 1.038 295 S CB -0.416 62.217 63.200 -0.946 0.000 0.872 295 S HN 0.610 nan 8.310 nan 0.000 0.456 296 R N 0.198 120.241 120.500 -0.762 0.000 2.139 296 R HA -0.091 4.246 4.340 -0.006 0.000 0.243 296 R C 1.952 178.151 176.300 -0.168 0.000 1.145 296 R CA 1.565 57.326 56.100 -0.565 0.000 0.976 296 R CB -0.392 29.503 30.300 -0.674 0.000 0.866 296 R HN 0.434 nan 8.270 nan 0.000 0.449 297 I N -0.740 119.732 120.570 -0.164 0.000 2.729 297 I HA -0.021 4.145 4.170 -0.006 0.000 0.256 297 I C 2.428 178.488 176.117 -0.095 0.000 1.115 297 I CA 0.575 61.834 61.300 -0.069 0.000 1.446 297 I CB -0.236 37.732 38.000 -0.053 0.000 1.176 297 I HN 0.083 nan 8.210 nan 0.000 0.446 298 A N 1.185 123.918 122.820 -0.146 0.000 1.859 298 A HA -0.258 4.058 4.320 -0.006 0.000 0.217 298 A C 2.180 179.646 177.584 -0.196 0.000 1.198 298 A CA 1.822 53.758 52.037 -0.167 0.000 0.629 298 A CB -1.304 17.568 19.000 -0.213 0.000 0.830 298 A HN 0.312 nan 8.150 nan 0.000 0.446 299 F N 0.339 120.033 119.950 -0.426 0.000 2.043 299 F HA -0.171 4.353 4.527 -0.006 0.000 0.297 299 F C -0.100 175.434 175.800 -0.443 0.000 1.118 299 F CA 2.670 60.353 58.000 -0.528 0.000 1.202 299 F CB -1.369 37.005 39.000 -1.044 0.000 0.965 299 F HN 0.223 nan 8.300 nan 0.000 0.482 300 P HA -0.112 nan 4.420 nan 0.000 0.216 300 P C 1.915 179.341 177.300 0.211 0.000 1.153 300 P CA 1.246 64.383 63.100 0.062 0.000 0.848 300 P CB -0.047 31.721 31.700 0.112 0.000 0.787 301 V N -0.132 119.841 119.914 0.098 0.000 2.261 301 V HA -0.207 3.909 4.120 -0.006 0.000 0.246 301 V C 2.487 178.656 176.094 0.124 0.000 1.047 301 V CA 1.917 64.271 62.300 0.090 0.000 1.015 301 V CB -1.216 30.623 31.823 0.026 0.000 0.642 301 V HN -0.057 nan 8.190 nan 0.000 0.446 302 V N -0.769 119.214 119.914 0.115 0.000 2.407 302 V HA -0.273 3.843 4.120 -0.006 0.000 0.248 302 V C 2.085 178.415 176.094 0.393 0.000 1.055 302 V CA 2.334 64.727 62.300 0.155 0.000 1.049 302 V CB -0.807 31.012 31.823 -0.007 0.000 0.662 302 V HN 0.564 nan 8.190 nan 0.000 0.455 303 F N 0.014 120.203 119.950 0.397 0.000 2.075 303 F HA -0.167 4.357 4.527 -0.006 0.000 0.297 303 F C 2.260 178.181 175.800 0.202 0.000 1.113 303 F CA 1.706 59.887 58.000 0.301 0.000 1.218 303 F CB -0.088 39.071 39.000 0.265 0.000 0.984 303 F HN 0.051 nan 8.300 nan 0.000 0.472 304 L N 0.464 121.811 121.223 0.206 0.000 2.046 304 L HA -0.203 4.134 4.340 -0.006 0.000 0.208 304 L C 2.151 179.038 176.870 0.028 0.000 1.077 304 L CA 1.699 56.590 54.840 0.085 0.000 0.747 304 L CB -0.909 41.245 42.059 0.159 0.000 0.896 304 L HN 0.303 nan 8.230 nan 0.000 0.432 305 L N 0.032 121.295 121.223 0.067 0.000 1.994 305 L HA -0.183 4.153 4.340 -0.006 0.000 0.208 305 L C 2.933 179.834 176.870 0.052 0.000 1.071 305 L CA 1.454 56.325 54.840 0.053 0.000 0.745 305 L CB -0.985 41.107 42.059 0.055 0.000 0.892 305 L HN 0.329 nan 8.230 nan 0.000 0.431 306 A N 0.354 123.217 122.820 0.072 0.000 1.917 306 A HA -0.283 4.033 4.320 -0.006 0.000 0.219 306 A C 1.980 179.587 177.584 0.037 0.000 1.182 306 A CA 2.445 54.536 52.037 0.090 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 -0.377 118.261 118.700 -0.103 0.000 2.120 307 N HA -0.081 4.655 4.740 -0.006 0.000 0.188 307 N C 1.537 177.083 175.510 0.061 0.000 1.024 307 N CA 1.594 54.588 53.050 -0.095 0.000 0.852 307 N CB -0.354 37.966 38.487 -0.279 0.000 1.003 307 N HN 0.551 nan 8.380 nan 0.000 0.424 308 I N 0.519 121.120 120.570 0.053 0.000 2.127 308 I HA -0.278 3.888 4.170 -0.006 0.000 0.241 308 I C 1.795 178.016 176.117 0.174 0.000 1.075 308 I CA 1.064 62.420 61.300 0.093 0.000 1.334 308 I CB -0.308 37.723 38.000 0.051 0.000 1.040 308 I HN 0.147 nan 8.210 nan 0.000 0.405 309 I N 0.281 120.945 120.570 0.157 0.000 2.151 309 I HA -0.344 3.822 4.170 -0.006 0.000 0.243 309 I C 2.488 178.800 176.117 0.326 0.000 1.080 309 I CA 1.633 63.062 61.300 0.215 0.000 1.339 309 I CB -0.410 37.685 38.000 0.157 0.000 1.039 309 I HN 0.217 nan 8.210 nan 0.000 0.409 310 L N 0.260 121.675 121.223 0.319 0.000 2.017 310 L HA -0.211 4.125 4.340 -0.006 0.000 0.208 310 L C 2.877 180.097 176.870 0.583 0.000 1.073 310 L CA 1.445 56.565 54.840 0.466 0.000 0.745 310 L CB -0.729 41.567 42.059 0.395 0.000 0.894 310 L HN 0.272 nan 8.230 nan 0.000 0.432 311 A N -0.279 122.821 122.820 0.467 0.000 1.940 311 A HA -0.291 4.025 4.320 -0.006 0.000 0.219 311 A C 2.160 179.957 177.584 0.355 0.000 1.176 311 A CA 1.685 53.946 52.037 0.373 0.000 0.631 311 A CB -0.855 18.242 19.000 0.161 0.000 0.814 311 A HN 0.429 nan 8.150 nan 0.000 0.446 312 F N 0.536 120.601 119.950 0.193 0.000 2.051 312 F HA -0.143 4.380 4.527 -0.006 0.000 0.296 312 F C 1.977 177.849 175.800 0.120 0.000 1.122 312 F CA 1.868 59.946 58.000 0.129 0.000 1.201 312 F CB -0.230 38.820 39.000 0.083 0.000 0.978 312 F HN 0.127 nan 8.300 nan 0.000 0.472 313 L N -0.927 120.337 121.223 0.069 0.000 2.127 313 L HA -0.243 4.093 4.340 -0.006 0.000 0.211 313 L C 2.178 178.872 176.870 -0.292 0.000 1.089 313 L CA 1.387 56.156 54.840 -0.118 0.000 0.757 313 L CB -0.723 41.354 42.059 0.030 0.000 0.899 313 L HN 0.211 nan 8.230 nan 0.000 0.434 314 F N -1.966 117.902 119.950 -0.136 0.000 2.619 314 F HA 0.133 4.656 4.527 -0.006 0.000 0.293 314 F C 0.854 176.236 175.800 -0.697 0.000 1.119 314 F CA 0.081 57.847 58.000 -0.390 0.000 1.445 314 F CB 0.291 39.039 39.000 -0.420 0.000 1.119 314 F HN -0.175 nan 8.300 nan 0.000 0.573 315 F N 0.000 119.874 119.950 -0.127 0.000 2.286 315 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 315 F CA 0.000 57.900 58.000 -0.167 0.000 1.383 315 F CB 0.000 38.880 39.000 -0.200 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574