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 3lsv_1_D 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 HIFFNILVET 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 62.384 62.300 0.140 0.000 1.235 5 V CB 0.000 31.921 31.823 0.164 0.000 1.184 6 S N 3.733 119.498 115.700 0.109 0.000 2.578 6 S HA 0.849 5.319 4.470 0.001 0.000 0.272 6 S C -3.310 170.996 174.600 -0.490 0.000 1.145 6 S CA -0.903 57.289 58.200 -0.012 0.000 0.835 6 S CB 1.877 65.059 63.200 -0.031 0.000 1.104 6 S HN 1.070 nan 8.310 nan 0.000 0.458 7 P HA 0.175 nan 4.420 nan 0.000 0.264 7 P C -2.627 174.193 177.300 -0.800 0.000 1.173 7 P CA -0.413 61.825 63.100 -1.436 0.000 0.761 7 P CB -1.036 30.154 31.700 -0.850 0.000 0.794 8 P HA 0.230 nan 4.420 nan 0.000 0.276 8 P C -2.426 174.719 177.300 -0.258 0.000 1.235 8 P CA -1.635 61.262 63.100 -0.338 0.000 0.772 8 P CB -0.454 31.134 31.700 -0.188 0.000 0.871 9 P HA 0.310 nan 4.420 nan 0.000 0.277 9 P C -2.530 174.716 177.300 -0.090 0.000 1.240 9 P CA -2.061 60.962 63.100 -0.128 0.000 0.798 9 P CB -0.958 30.683 31.700 -0.099 0.000 0.979 10 P HA 0.126 nan 4.420 nan 0.000 0.271 10 P C 1.074 178.350 177.300 -0.040 0.000 1.216 10 P CA -0.132 62.937 63.100 -0.053 0.000 0.771 10 P CB 0.275 31.946 31.700 -0.048 0.000 0.864 11 I N 0.959 121.510 120.570 -0.031 0.000 2.110 11 I HA -0.149 4.021 4.170 0.001 0.000 0.236 11 I C 1.588 177.691 176.117 -0.023 0.000 1.068 11 I CA 1.331 62.616 61.300 -0.025 0.000 1.333 11 I CB -1.287 36.701 38.000 -0.020 0.000 1.054 11 I HN 0.256 nan 8.210 nan 0.000 0.402 12 A N 0.641 123.448 122.820 -0.021 0.000 3.819 12 A HA 0.069 4.389 4.320 0.001 0.000 0.178 12 A C 0.764 178.334 177.584 -0.023 0.000 1.817 12 A CA 1.207 53.232 52.037 -0.019 0.000 1.119 12 A CB -0.611 18.380 19.000 -0.015 0.000 1.166 12 A HN 0.508 nan 8.150 nan 0.000 0.392 13 D N -0.891 119.496 120.400 -0.022 0.000 2.940 13 D HA 0.293 4.933 4.640 0.001 0.000 0.366 13 D C -0.971 175.315 176.300 -0.023 0.000 1.446 13 D CA -0.221 53.764 54.000 -0.025 0.000 0.780 13 D CB -0.171 40.615 40.800 -0.023 0.000 1.206 13 D HN 0.396 nan 8.370 nan 0.000 0.454 14 E N 0.277 120.464 120.200 -0.022 0.000 2.345 14 E HA 0.463 4.813 4.350 0.001 0.000 0.259 14 E C -2.170 174.417 176.600 -0.021 0.000 1.117 14 E CA -1.927 54.463 56.400 -0.017 0.000 0.913 14 E CB -0.250 29.444 29.700 -0.009 0.000 1.057 14 E HN 0.084 nan 8.360 nan 0.000 0.432 15 P HA 0.112 nan 4.420 nan 0.000 0.276 15 P C -0.866 176.429 177.300 -0.008 0.000 1.244 15 P CA -0.685 62.404 63.100 -0.019 0.000 0.801 15 P CB 0.599 32.291 31.700 -0.013 0.000 1.006 16 L N 1.491 122.708 121.223 -0.010 0.000 2.281 16 L HA 0.300 4.641 4.340 0.001 0.000 0.285 16 L C -0.062 176.838 176.870 0.051 0.000 1.074 16 L CA 0.495 55.347 54.840 0.020 0.000 0.817 16 L CB 0.183 42.239 42.059 -0.004 0.000 1.168 16 L HN 0.255 nan 8.230 nan 0.000 0.434 17 T N 5.087 119.690 114.554 0.081 0.000 2.743 17 T HA 0.446 4.796 4.350 0.001 0.000 0.293 17 T C -0.484 174.304 174.700 0.147 0.000 0.945 17 T CA -0.258 61.895 62.100 0.089 0.000 1.030 17 T CB 0.593 69.506 68.868 0.076 0.000 0.912 17 T HN 0.383 nan 8.240 nan 0.000 0.483 18 V N 6.465 126.449 119.914 0.117 0.000 2.347 18 V HA 0.331 4.452 4.120 0.001 0.000 0.280 18 V C 0.380 176.559 176.094 0.142 0.000 1.021 18 V CA -1.112 61.282 62.300 0.155 0.000 0.847 18 V CB 1.165 33.012 31.823 0.040 0.000 0.990 18 V HN 0.776 nan 8.190 nan 0.000 0.444 19 N N 3.309 122.118 118.700 0.183 0.000 2.472 19 N HA 0.412 5.152 4.740 0.001 0.000 0.277 19 N C 0.090 175.704 175.510 0.174 0.000 1.081 19 N CA -0.034 53.109 53.050 0.154 0.000 0.973 19 N CB 2.054 40.624 38.487 0.138 0.000 1.105 19 N HN 0.829 nan 8.380 nan 0.000 0.470 20 T N -1.540 113.120 114.554 0.177 0.000 2.924 20 T HA 0.801 5.151 4.350 0.001 0.000 0.291 20 T C 0.040 174.906 174.700 0.278 0.000 1.045 20 T CA -0.967 61.261 62.100 0.212 0.000 1.015 20 T CB 2.120 71.117 68.868 0.216 0.000 1.103 20 T HN 0.407 nan 8.240 nan 0.000 0.496 21 G N 1.054 110.023 108.800 0.282 0.000 2.719 21 G HA2 0.643 4.603 3.960 0.001 0.000 0.298 21 G HA3 0.643 4.603 3.960 0.001 0.000 0.298 21 G C -1.470 173.613 174.900 0.305 0.000 1.411 21 G CA -0.886 44.414 45.100 0.333 0.000 0.991 21 G HN 0.904 nan 8.290 nan 0.000 0.509 22 I N 1.276 122.049 120.570 0.339 0.000 2.436 22 I HA 0.341 4.511 4.170 0.001 0.000 0.289 22 I C -1.518 174.944 176.117 0.575 0.000 1.010 22 I CA -0.915 60.610 61.300 0.375 0.000 1.098 22 I CB 2.435 40.526 38.000 0.152 0.000 1.266 22 I HN 0.548 nan 8.210 nan 0.000 0.434 23 Y N 7.183 127.702 120.300 0.365 0.000 2.363 23 Y HA 0.488 5.038 4.550 0.000 0.000 0.325 23 Y C -0.798 175.153 175.900 0.086 0.000 0.984 23 Y CA -0.676 57.598 58.100 0.289 0.000 1.248 23 Y CB 1.022 39.690 38.460 0.348 0.000 1.116 23 Y HN 0.377 nan 8.280 nan 0.000 0.470 24 L N 7.459 128.434 121.223 -0.414 0.000 2.462 24 L HA 0.157 4.497 4.340 0.001 0.000 0.272 24 L C 0.740 177.353 176.870 -0.428 0.000 1.166 24 L CA 0.464 55.035 54.840 -0.449 0.000 0.880 24 L CB 0.707 42.418 42.059 -0.580 0.000 1.142 24 L HN 0.782 nan 8.230 nan 0.000 0.473 25 I N 0.347 120.741 120.570 -0.295 0.000 3.039 25 I HA 0.127 4.298 4.170 0.001 0.000 0.270 25 I C 0.510 176.532 176.117 -0.158 0.000 1.150 25 I CA 0.545 61.719 61.300 -0.209 0.000 1.448 25 I CB 0.359 38.207 38.000 -0.254 0.000 1.197 25 I HN 0.585 nan 8.210 nan 0.000 0.450 26 E N -0.002 120.104 120.200 -0.156 0.000 2.340 26 E HA 0.425 4.776 4.350 0.001 0.000 0.273 26 E C -1.712 174.876 176.600 -0.020 0.000 0.891 26 E CA -0.429 55.930 56.400 -0.068 0.000 0.757 26 E CB 2.877 32.551 29.700 -0.043 0.000 1.231 26 E HN -0.053 nan 8.360 nan 0.000 0.439 27 C N 2.760 122.052 119.300 -0.013 0.000 2.446 27 C HA 0.731 5.192 4.460 0.001 0.000 0.329 27 C C -1.144 173.870 174.990 0.040 0.000 1.166 27 C CA -0.688 58.313 59.018 -0.029 0.000 1.341 27 C CB -0.421 27.212 27.740 -0.178 0.000 1.970 27 C HN 0.707 nan 8.230 nan 0.000 0.452 28 Y N -0.653 119.547 120.300 -0.167 0.000 2.728 28 Y HA 0.703 5.253 4.550 0.000 0.000 0.330 28 Y C 0.332 176.200 175.900 -0.054 0.000 1.234 28 Y CA -1.588 56.413 58.100 -0.166 0.000 1.070 28 Y CB -0.117 38.248 38.460 -0.159 0.000 1.300 28 Y HN 0.535 nan 8.280 nan 0.000 0.467 29 S N 0.295 116.038 115.700 0.072 0.000 3.524 29 S HA -0.231 4.239 4.470 0.001 0.000 0.377 29 S C -0.447 174.165 174.600 0.020 0.000 0.949 29 S CA 0.696 58.917 58.200 0.036 0.000 1.264 29 S CB -1.523 61.672 63.200 -0.008 0.000 0.918 29 S HN 0.747 nan 8.310 nan 0.000 0.517 30 L N 2.133 123.383 121.223 0.046 0.000 2.407 30 L HA 0.217 4.558 4.340 0.001 0.000 0.282 30 L C 0.221 177.182 176.870 0.151 0.000 1.110 30 L CA -0.113 54.746 54.840 0.033 0.000 0.863 30 L CB 0.418 42.356 42.059 -0.201 0.000 1.207 30 L HN 0.215 nan 8.230 nan 0.000 0.454 31 D N 4.174 124.654 120.400 0.134 0.000 2.428 31 D HA 0.038 4.678 4.640 0.001 0.000 0.221 31 D C 0.628 177.053 176.300 0.209 0.000 1.123 31 D CA -0.267 53.826 54.000 0.155 0.000 0.869 31 D CB 1.015 41.871 40.800 0.094 0.000 1.032 31 D HN 0.558 nan 8.370 nan 0.000 0.506 32 D N 3.203 123.779 120.400 0.293 0.000 2.104 32 D HA -0.182 4.459 4.640 0.001 0.000 0.194 32 D C 1.519 177.969 176.300 0.250 0.000 0.994 32 D CA 1.102 55.346 54.000 0.408 0.000 0.830 32 D CB 0.409 41.486 40.800 0.462 0.000 0.959 32 D HN 0.476 nan 8.370 nan 0.000 0.452 33 K N 0.507 120.968 120.400 0.101 0.000 1.991 33 K HA -0.114 4.207 4.320 0.001 0.000 0.212 33 K C 2.054 178.686 176.600 0.054 0.000 1.049 33 K CA 1.440 57.736 56.287 0.014 0.000 0.932 33 K CB -0.116 32.385 32.500 0.001 0.000 0.717 33 K HN 0.015 nan 8.250 nan 0.000 0.441 34 A N 0.497 123.361 122.820 0.073 0.000 2.168 34 A HA -0.075 4.245 4.320 0.001 0.000 0.215 34 A C 0.178 177.819 177.584 0.095 0.000 1.152 34 A CA 0.810 52.886 52.037 0.065 0.000 0.716 34 A CB -0.197 18.829 19.000 0.044 0.000 0.794 34 A HN 0.496 nan 8.150 nan 0.000 0.465 35 E N -0.333 119.957 120.200 0.150 0.000 2.320 35 E HA -0.158 4.192 4.350 0.001 0.000 0.234 35 E C 0.087 176.765 176.600 0.131 0.000 1.183 35 E CA 0.648 57.154 56.400 0.178 0.000 0.713 35 E CB -1.776 28.040 29.700 0.193 0.000 1.226 35 E HN 0.839 nan 8.360 nan 0.000 0.382 36 T N -2.164 112.454 114.554 0.107 0.000 2.887 36 T HA 0.824 5.174 4.350 0.001 0.000 0.292 36 T C -0.476 174.286 174.700 0.103 0.000 1.087 36 T CA -0.698 61.433 62.100 0.052 0.000 1.009 36 T CB 1.831 70.675 68.868 -0.039 0.000 1.203 36 T HN 0.372 nan 8.240 nan 0.000 0.518 37 F N -1.650 118.209 119.950 -0.152 0.000 2.668 37 F HA 0.810 5.338 4.527 0.001 0.000 0.309 37 F C -1.384 174.225 175.800 -0.317 0.000 1.117 37 F CA -1.317 56.541 58.000 -0.237 0.000 0.951 37 F CB 1.536 40.373 39.000 -0.271 0.000 1.323 37 F HN 0.632 nan 8.300 nan 0.000 0.451 38 K N 1.909 122.037 120.400 -0.453 0.000 2.164 38 K HA 0.758 5.079 4.320 0.001 0.000 0.258 38 K C -1.601 174.614 176.600 -0.643 0.000 0.951 38 K CA -1.194 54.639 56.287 -0.757 0.000 0.844 38 K CB 2.691 34.472 32.500 -1.198 0.000 1.099 38 K HN 0.630 nan 8.250 nan 0.000 0.435 39 V N 2.182 121.806 119.914 -0.483 0.000 2.876 39 V HA 0.439 4.559 4.120 0.001 0.000 0.312 39 V C -1.504 174.419 176.094 -0.285 0.000 1.085 39 V CA -0.705 61.428 62.300 -0.279 0.000 0.945 39 V CB 2.154 33.865 31.823 -0.186 0.000 1.017 39 V HN 0.808 nan 8.190 nan 0.000 0.428 40 N N 3.416 121.956 118.700 -0.266 0.000 2.430 40 N HA 0.824 5.564 4.740 0.001 0.000 0.290 40 N C -1.037 174.175 175.510 -0.497 0.000 1.063 40 N CA 0.299 53.126 53.050 -0.371 0.000 0.883 40 N CB 2.078 40.481 38.487 -0.140 0.000 1.465 40 N HN 1.075 nan 8.380 nan 0.000 0.493 41 A N 2.062 124.409 122.820 -0.788 0.000 2.599 41 A HA 0.671 4.992 4.320 0.001 0.000 0.290 41 A C -1.752 175.648 177.584 -0.306 0.000 1.101 41 A CA -0.534 51.178 52.037 -0.542 0.000 0.674 41 A CB 0.715 19.466 19.000 -0.415 0.000 1.277 41 A HN 0.369 nan 8.150 nan 0.000 0.419 42 F N 0.094 120.119 119.950 0.125 0.000 2.385 42 F HA 0.604 5.132 4.527 0.000 0.000 0.336 42 F C 0.087 176.131 175.800 0.407 0.000 1.100 42 F CA -0.711 57.436 58.000 0.244 0.000 1.116 42 F CB 1.688 40.821 39.000 0.222 0.000 1.166 42 F HN 0.418 nan 8.300 nan 0.000 0.511 43 L N 3.737 125.368 121.223 0.679 0.000 2.325 43 L HA 0.607 4.947 4.340 0.001 0.000 0.281 43 L C -0.426 176.683 176.870 0.398 0.000 1.004 43 L CA -0.248 54.900 54.840 0.514 0.000 0.823 43 L CB 1.366 43.678 42.059 0.421 0.000 1.236 43 L HN 0.533 nan 8.230 nan 0.000 0.415 44 S N 5.907 121.798 115.700 0.318 0.000 2.482 44 S HA 0.853 5.323 4.470 0.001 0.000 0.303 44 S C -0.870 173.903 174.600 0.289 0.000 1.091 44 S CA -0.753 57.618 58.200 0.284 0.000 1.057 44 S CB 1.145 64.454 63.200 0.182 0.000 1.031 44 S HN 0.642 nan 8.310 nan 0.000 0.485 45 L N 2.226 123.674 121.223 0.375 0.000 2.381 45 L HA 0.753 5.093 4.340 0.001 0.000 0.268 45 L C -0.248 176.871 176.870 0.416 0.000 0.997 45 L CA -0.634 54.417 54.840 0.352 0.000 0.818 45 L CB 2.290 44.493 42.059 0.240 0.000 1.310 45 L HN 0.776 nan 8.230 nan 0.000 0.416 46 S N 1.757 117.697 115.700 0.400 0.000 2.548 46 S HA 0.807 5.278 4.470 0.001 0.000 0.276 46 S C -1.934 172.906 174.600 0.400 0.000 1.129 46 S CA -0.474 57.872 58.200 0.243 0.000 0.931 46 S CB 1.232 64.489 63.200 0.096 0.000 1.068 46 S HN 0.580 nan 8.310 nan 0.000 0.480 47 W N 2.704 124.046 121.300 0.071 0.000 3.059 47 W HA 0.678 5.338 4.660 0.000 0.000 0.329 47 W C -1.705 174.854 176.519 0.066 0.000 1.246 47 W CA -0.988 56.401 57.345 0.074 0.000 1.190 47 W CB 0.432 29.962 29.460 0.117 0.000 1.423 47 W HN 0.605 nan 8.180 nan 0.000 0.571 48 K N 2.025 122.520 120.400 0.158 0.000 2.248 48 K HA 0.325 4.645 4.320 0.001 0.000 0.281 48 K C -1.208 175.472 176.600 0.133 0.000 1.054 48 K CA -0.087 56.223 56.287 0.038 0.000 0.903 48 K CB 0.887 33.410 32.500 0.039 0.000 1.077 48 K HN 0.444 nan 8.250 nan 0.000 0.474 49 D N 3.819 124.242 120.400 0.038 0.000 2.420 49 D HA 0.236 4.877 4.640 0.001 0.000 0.255 49 D C 0.374 176.683 176.300 0.015 0.000 1.185 49 D CA -0.362 53.693 54.000 0.092 0.000 0.904 49 D CB 0.748 41.673 40.800 0.207 0.000 1.102 49 D HN 0.588 nan 8.370 nan 0.000 0.534 50 R N 1.803 122.303 120.500 -0.000 0.000 2.096 50 R HA -0.028 4.312 4.340 0.001 0.000 0.235 50 R C 1.666 177.964 176.300 -0.003 0.000 1.127 50 R CA 1.024 57.115 56.100 -0.016 0.000 0.968 50 R CB 0.197 30.484 30.300 -0.022 0.000 0.861 50 R HN 0.370 nan 8.270 nan 0.000 0.440 51 R N 0.163 120.666 120.500 0.005 0.000 2.316 51 R HA -0.130 4.210 4.340 0.001 0.000 0.232 51 R C 1.417 177.747 176.300 0.050 0.000 1.137 51 R CA 0.855 56.967 56.100 0.020 0.000 1.012 51 R CB -0.113 30.194 30.300 0.012 0.000 0.859 51 R HN 0.271 nan 8.270 nan 0.000 0.474 52 L N -0.409 120.844 121.223 0.050 0.000 2.693 52 L HA 0.274 4.614 4.340 0.001 0.000 0.235 52 L C 0.808 177.778 176.870 0.166 0.000 1.127 52 L CA -0.576 54.329 54.840 0.108 0.000 0.914 52 L CB 0.215 42.301 42.059 0.045 0.000 1.193 52 L HN 0.048 nan 8.230 nan 0.000 0.502 53 A N 1.064 123.908 122.820 0.040 0.000 2.386 53 A HA 0.495 4.816 4.320 0.001 0.000 0.246 53 A C -0.404 177.196 177.584 0.027 0.000 1.089 53 A CA 0.189 52.160 52.037 -0.109 0.000 0.790 53 A CB 0.114 19.028 19.000 -0.144 0.000 1.042 53 A HN 0.262 nan 8.150 nan 0.000 0.497 54 F N -1.958 118.006 119.950 0.024 0.000 2.713 54 F HA 0.580 5.107 4.527 0.001 0.000 0.311 54 F C -1.117 174.691 175.800 0.013 0.000 1.141 54 F CA -1.647 56.367 58.000 0.023 0.000 0.939 54 F CB 0.786 39.805 39.000 0.032 0.000 1.325 54 F HN 0.464 nan 8.300 nan 0.000 0.453 55 D N 2.173 122.735 120.400 0.269 0.000 2.295 55 D HA 0.457 5.098 4.640 0.001 0.000 0.248 55 D C -1.879 174.591 176.300 0.282 0.000 1.154 55 D CA -2.164 51.939 54.000 0.172 0.000 0.857 55 D CB 1.676 42.535 40.800 0.099 0.000 1.117 55 D HN 0.212 nan 8.370 nan 0.000 0.468 56 P HA -0.160 nan 4.420 nan 0.000 0.218 56 P C 1.223 178.599 177.300 0.126 0.000 1.148 56 P CA 0.665 63.904 63.100 0.231 0.000 0.822 56 P CB 0.212 31.993 31.700 0.134 0.000 0.784 57 V N 1.112 121.079 119.914 0.087 0.000 2.283 57 V HA -0.180 3.941 4.120 0.001 0.000 0.243 57 V C 2.219 178.336 176.094 0.038 0.000 1.039 57 V CA 1.796 64.126 62.300 0.050 0.000 1.016 57 V CB -1.424 30.421 31.823 0.037 0.000 0.650 57 V HN 0.149 nan 8.190 nan 0.000 0.449 58 R N 1.008 121.535 120.500 0.044 0.000 2.323 58 R HA 0.115 4.455 4.340 0.001 0.000 0.198 58 R C 1.522 177.830 176.300 0.012 0.000 0.988 58 R CA 1.001 57.118 56.100 0.028 0.000 1.041 58 R CB -0.434 29.885 30.300 0.031 0.000 0.926 58 R HN 0.539 nan 8.270 nan 0.000 0.476 59 S N 0.134 115.840 115.700 0.011 0.000 2.564 59 S HA 0.194 4.664 4.470 0.001 0.000 0.231 59 S C 1.233 175.802 174.600 -0.051 0.000 1.067 59 S CA 0.199 58.373 58.200 -0.044 0.000 0.908 59 S CB 0.952 64.091 63.200 -0.103 0.000 0.809 59 S HN 0.556 nan 8.310 nan 0.000 0.491 60 G N 2.079 110.870 108.800 -0.016 0.000 2.221 60 G HA2 -0.202 3.758 3.960 0.001 0.000 0.265 60 G HA3 -0.202 3.758 3.960 0.001 0.000 0.265 60 G C -0.011 174.872 174.900 -0.028 0.000 1.041 60 G CA 0.402 45.493 45.100 -0.015 0.000 0.807 60 G HN 1.294 nan 8.290 nan 0.000 0.502 61 V N -3.861 116.035 119.914 -0.029 0.000 2.851 61 V HA 0.761 4.881 4.120 0.001 0.000 0.307 61 V C 0.979 177.093 176.094 0.033 0.000 1.129 61 V CA -0.280 61.994 62.300 -0.043 0.000 0.932 61 V CB 1.539 33.279 31.823 -0.138 0.000 1.024 61 V HN 0.522 nan 8.190 nan 0.000 0.426 62 R N 2.784 123.313 120.500 0.050 0.000 2.161 62 R HA 0.415 4.756 4.340 0.001 0.000 0.213 62 R C 0.158 176.570 176.300 0.188 0.000 1.055 62 R CA 1.114 57.279 56.100 0.109 0.000 0.996 62 R CB 0.615 30.950 30.300 0.058 0.000 0.901 62 R HN 0.679 nan 8.270 nan 0.000 0.456 63 V N -0.058 119.927 119.914 0.119 0.000 3.181 63 V HA 0.466 4.586 4.120 0.001 0.000 0.308 63 V C -1.673 174.416 176.094 -0.008 0.000 1.214 63 V CA -1.104 61.286 62.300 0.151 0.000 1.053 63 V CB 2.602 34.470 31.823 0.074 0.000 1.069 63 V HN 0.217 nan 8.190 nan 0.000 0.441 64 K N 1.336 121.747 120.400 0.019 0.000 2.426 64 K HA 0.663 4.983 4.320 0.001 0.000 0.251 64 K C -1.253 175.294 176.600 -0.089 0.000 0.941 64 K CA -0.598 55.597 56.287 -0.153 0.000 0.808 64 K CB 2.396 34.737 32.500 -0.265 0.000 1.265 64 K HN 0.778 nan 8.250 nan 0.000 0.432 65 T N 1.569 115.989 114.554 -0.223 0.000 2.925 65 T HA 0.535 4.885 4.350 0.001 0.000 0.285 65 T C -1.176 173.343 174.700 -0.303 0.000 1.021 65 T CA -0.390 61.627 62.100 -0.138 0.000 1.042 65 T CB 0.503 69.312 68.868 -0.099 0.000 1.037 65 T HN 0.315 nan 8.240 nan 0.000 0.481 66 Y N -0.043 120.270 120.300 0.021 0.000 2.588 66 Y HA 0.412 4.963 4.550 0.000 0.000 0.343 66 Y C 0.169 176.096 175.900 0.046 0.000 1.065 66 Y CA -1.219 56.906 58.100 0.041 0.000 1.038 66 Y CB 1.577 40.081 38.460 0.073 0.000 1.297 66 Y HN 0.417 nan 8.280 nan 0.000 0.467 67 E N 2.624 122.967 120.200 0.239 0.000 2.216 67 E HA 0.228 4.578 4.350 0.001 0.000 0.279 67 E C -1.936 174.769 176.600 0.175 0.000 0.997 67 E CA -1.915 54.578 56.400 0.155 0.000 0.817 67 E CB 1.430 31.196 29.700 0.110 0.000 1.096 67 E HN 0.356 nan 8.360 nan 0.000 0.393 68 P HA -0.284 nan 4.420 nan 0.000 0.221 68 P C 1.034 178.407 177.300 0.121 0.000 1.160 68 P CA 1.755 64.949 63.100 0.157 0.000 0.933 68 P CB 0.235 32.016 31.700 0.135 0.000 0.793 69 E N -0.526 119.734 120.200 0.099 0.000 2.338 69 E HA -0.096 4.255 4.350 0.001 0.000 0.197 69 E C 1.839 178.496 176.600 0.095 0.000 1.007 69 E CA 1.418 57.866 56.400 0.080 0.000 0.849 69 E CB -1.178 28.561 29.700 0.065 0.000 0.774 69 E HN 0.246 nan 8.360 nan 0.000 0.506 70 A N 1.869 124.767 122.820 0.129 0.000 2.014 70 A HA 0.165 4.485 4.320 0.001 0.000 0.218 70 A C 1.647 179.291 177.584 0.099 0.000 1.163 70 A CA 0.887 53.015 52.037 0.151 0.000 0.652 70 A CB -0.470 18.689 19.000 0.265 0.000 0.808 70 A HN 0.436 nan 8.150 nan 0.000 0.449 71 I N -7.398 113.215 120.570 0.073 0.000 3.002 71 I HA 0.652 4.823 4.170 0.001 0.000 0.310 71 I C -0.503 175.717 176.117 0.171 0.000 1.087 71 I CA -1.472 59.864 61.300 0.060 0.000 1.017 71 I CB 1.291 39.234 38.000 -0.095 0.000 1.226 71 I HN 0.186 nan 8.210 nan 0.000 0.443 72 W N 4.765 126.089 121.300 0.039 0.000 2.253 72 W HA 0.625 5.285 4.660 0.001 0.000 0.322 72 W C -1.265 175.275 176.519 0.036 0.000 1.342 72 W CA -0.005 57.350 57.345 0.017 0.000 1.218 72 W CB 0.575 30.033 29.460 -0.004 0.000 1.205 72 W HN 0.346 nan 8.180 nan 0.000 0.551 73 I N 9.238 129.336 120.570 -0.787 0.000 2.498 73 I HA 0.280 4.450 4.170 0.001 0.000 0.290 73 I C -1.760 173.320 176.117 -1.728 0.000 1.032 73 I CA -2.415 58.283 61.300 -1.003 0.000 1.073 73 I CB 2.096 39.817 38.000 -0.464 0.000 1.251 73 I HN 0.254 nan 8.210 nan 0.000 0.426 74 P HA 0.137 nan 4.420 nan 0.000 0.275 74 P C -0.878 175.908 177.300 -0.857 0.000 1.227 74 P CA -0.294 61.921 63.100 -1.476 0.000 0.781 74 P CB 0.609 31.664 31.700 -1.074 0.000 0.906 75 E N 2.313 122.160 120.200 -0.589 0.000 1.865 75 E HA 0.162 4.512 4.350 0.001 0.000 0.269 75 E C -0.056 176.345 176.600 -0.332 0.000 1.177 75 E CA -0.318 55.845 56.400 -0.396 0.000 0.932 75 E CB -0.088 29.450 29.700 -0.270 0.000 1.066 75 E HN 0.283 nan 8.360 nan 0.000 0.405 76 I N 3.203 123.553 120.570 -0.368 0.000 2.428 76 I HA 0.285 4.455 4.170 0.001 0.000 0.289 76 I C 0.608 176.519 176.117 -0.344 0.000 1.019 76 I CA -0.157 60.938 61.300 -0.342 0.000 1.351 76 I CB 0.871 38.643 38.000 -0.379 0.000 1.412 76 I HN 0.379 nan 8.210 nan 0.000 0.513 77 R N 4.226 124.532 120.500 -0.324 0.000 2.867 77 R HA 0.587 4.928 4.340 0.001 0.000 0.268 77 R C -1.355 174.734 176.300 -0.351 0.000 1.014 77 R CA -0.765 55.165 56.100 -0.284 0.000 0.946 77 R CB 1.918 32.144 30.300 -0.123 0.000 1.208 77 R HN 0.182 nan 8.270 nan 0.000 0.477 78 F N 0.171 120.077 119.950 -0.074 0.000 2.385 78 F HA 0.193 4.721 4.527 0.000 0.000 0.336 78 F C 1.415 177.232 175.800 0.028 0.000 1.100 78 F CA -0.507 57.478 58.000 -0.026 0.000 1.116 78 F CB 1.244 40.202 39.000 -0.069 0.000 1.166 78 F HN 0.203 nan 8.300 nan 0.000 0.511 79 V N 1.524 121.603 119.914 0.274 0.000 2.256 79 V HA -0.215 3.905 4.120 0.001 0.000 0.240 79 V C 1.446 177.650 176.094 0.184 0.000 1.036 79 V CA 1.451 63.867 62.300 0.194 0.000 1.008 79 V CB -0.392 31.535 31.823 0.173 0.000 0.648 79 V HN 0.811 nan 8.190 nan 0.000 0.453 80 N N 2.005 120.854 118.700 0.249 0.000 3.091 80 N HA 0.092 4.832 4.740 0.001 0.000 0.301 80 N C -0.368 175.182 175.510 0.067 0.000 1.325 80 N CA 0.148 53.301 53.050 0.171 0.000 1.143 80 N CB 0.091 38.730 38.487 0.254 0.000 1.450 80 N HN 0.456 nan 8.380 nan 0.000 0.542 81 V N -3.465 116.477 119.914 0.047 0.000 2.994 81 V HA 0.424 4.544 4.120 0.001 0.000 0.318 81 V C 1.019 177.102 176.094 -0.019 0.000 1.085 81 V CA -0.881 61.398 62.300 -0.035 0.000 0.998 81 V CB 1.972 33.768 31.823 -0.045 0.000 1.063 81 V HN 0.037 nan 8.190 nan 0.000 0.447 82 E N 1.489 121.660 120.200 -0.049 0.000 2.021 82 E HA 0.033 4.383 4.350 0.001 0.000 0.189 82 E C -0.157 176.435 176.600 -0.014 0.000 0.980 82 E CA 1.242 57.624 56.400 -0.030 0.000 0.803 82 E CB 0.090 29.762 29.700 -0.047 0.000 0.766 82 E HN 0.845 nan 8.360 nan 0.000 0.449 83 N N -0.652 118.038 118.700 -0.018 0.000 2.312 83 N HA 0.386 5.126 4.740 0.001 0.000 0.296 83 N C -1.217 174.301 175.510 0.013 0.000 1.193 83 N CA -0.410 52.640 53.050 -0.000 0.000 0.773 83 N CB 1.602 40.088 38.487 -0.001 0.000 1.435 83 N HN 0.098 nan 8.380 nan 0.000 0.484 84 A N 0.960 123.797 122.820 0.027 0.000 2.584 84 A HA 0.043 4.363 4.320 0.001 0.000 0.239 84 A C 0.507 178.124 177.584 0.056 0.000 1.043 84 A CA 0.128 52.193 52.037 0.047 0.000 0.756 84 A CB -0.350 18.672 19.000 0.036 0.000 0.963 84 A HN 0.774 nan 8.150 nan 0.000 0.511 85 R N 2.144 122.699 120.500 0.090 0.000 2.817 85 R HA 0.144 4.484 4.340 0.001 0.000 0.264 85 R C -1.017 175.362 176.300 0.131 0.000 1.009 85 R CA -0.130 56.039 56.100 0.114 0.000 1.133 85 R CB 0.323 30.721 30.300 0.163 0.000 1.013 85 R HN 0.519 nan 8.270 nan 0.000 0.453 86 D N 0.756 121.247 120.400 0.152 0.000 2.347 86 D HA 0.385 5.025 4.640 0.001 0.000 0.235 86 D C -1.016 175.399 176.300 0.191 0.000 1.149 86 D CA 0.144 54.223 54.000 0.132 0.000 0.850 86 D CB 1.468 42.325 40.800 0.095 0.000 1.061 86 D HN 0.660 nan 8.370 nan 0.000 0.487 87 A N 3.212 126.135 122.820 0.171 0.000 2.371 87 A HA 0.528 4.848 4.320 0.001 0.000 0.311 87 A C -0.942 176.734 177.584 0.154 0.000 1.068 87 A CA -0.815 51.347 52.037 0.208 0.000 0.744 87 A CB 1.313 20.451 19.000 0.230 0.000 1.239 87 A HN 0.308 nan 8.150 nan 0.000 0.435 88 D N 1.504 121.996 120.400 0.153 0.000 2.408 88 D HA 0.404 5.044 4.640 0.001 0.000 0.243 88 D C -0.383 175.974 176.300 0.094 0.000 1.075 88 D CA -0.057 54.007 54.000 0.107 0.000 0.832 88 D CB 1.942 42.796 40.800 0.091 0.000 1.162 88 D HN 0.199 nan 8.370 nan 0.000 0.515 89 V N 3.318 123.264 119.914 0.052 0.000 2.479 89 V HA -0.013 4.108 4.120 0.001 0.000 0.281 89 V C 1.471 177.533 176.094 -0.053 0.000 1.031 89 V CA 0.091 62.359 62.300 -0.054 0.000 1.038 89 V CB 1.379 33.176 31.823 -0.044 0.000 0.981 89 V HN 0.425 nan 8.190 nan 0.000 0.478 90 V N 3.714 123.571 119.914 -0.095 0.000 2.599 90 V HA 0.115 4.235 4.120 0.001 0.000 0.245 90 V C 0.489 176.530 176.094 -0.088 0.000 1.046 90 V CA 1.488 63.759 62.300 -0.048 0.000 1.065 90 V CB -0.025 31.786 31.823 -0.021 0.000 0.703 90 V HN 1.104 nan 8.190 nan 0.000 0.464 91 D N -1.869 118.436 120.400 -0.158 0.000 2.734 91 D HA 0.325 4.966 4.640 0.001 0.000 0.224 91 D C -1.507 174.716 176.300 -0.128 0.000 1.222 91 D CA -0.408 53.524 54.000 -0.115 0.000 0.761 91 D CB 1.063 41.801 40.800 -0.103 0.000 1.569 91 D HN 0.052 nan 8.370 nan 0.000 0.477 92 I N 2.295 122.849 120.570 -0.027 0.000 2.468 92 I HA 0.428 4.598 4.170 0.001 0.000 0.285 92 I C -0.597 175.569 176.117 0.081 0.000 1.039 92 I CA -0.649 60.682 61.300 0.051 0.000 1.074 92 I CB 1.947 40.041 38.000 0.157 0.000 1.228 92 I HN 0.235 nan 8.210 nan 0.000 0.436 93 S N 4.713 120.443 115.700 0.049 0.000 2.503 93 S HA 0.698 5.168 4.470 0.001 0.000 0.301 93 S C -0.533 174.108 174.600 0.068 0.000 1.087 93 S CA -0.581 57.655 58.200 0.060 0.000 1.042 93 S CB 2.427 65.636 63.200 0.016 0.000 1.043 93 S HN 0.289 nan 8.310 nan 0.000 0.489 94 V N 3.135 123.143 119.914 0.157 0.000 2.483 94 V HA 0.546 4.666 4.120 0.001 0.000 0.297 94 V C 0.170 176.409 176.094 0.242 0.000 1.027 94 V CA -0.801 61.607 62.300 0.179 0.000 0.855 94 V CB 1.571 33.605 31.823 0.353 0.000 0.995 94 V HN 0.959 nan 8.190 nan 0.000 0.424 95 S N 4.789 120.545 115.700 0.093 0.000 2.693 95 S HA 0.551 5.022 4.470 0.001 0.000 0.276 95 S C -1.800 172.660 174.600 -0.233 0.000 1.192 95 S CA -1.413 56.821 58.200 0.057 0.000 0.994 95 S CB 1.690 64.883 63.200 -0.011 0.000 1.012 95 S HN 0.452 nan 8.310 nan 0.000 0.550 96 P HA -0.207 nan 4.420 nan 0.000 0.217 96 P C 0.969 177.797 177.300 -0.785 0.000 1.162 96 P CA 1.773 64.179 63.100 -1.156 0.000 0.901 96 P CB -0.260 31.157 31.700 -0.472 0.000 0.793 97 D N -1.353 118.817 120.400 -0.384 0.000 2.371 97 D HA -0.005 4.636 4.640 0.001 0.000 0.234 97 D C 1.118 177.298 176.300 -0.200 0.000 1.049 97 D CA 0.839 54.693 54.000 -0.244 0.000 0.907 97 D CB -1.009 39.701 40.800 -0.149 0.000 0.891 97 D HN 0.310 nan 8.370 nan 0.000 0.531 98 G N 0.128 108.786 108.800 -0.236 0.000 2.160 98 G HA2 -0.246 3.714 3.960 0.001 0.000 0.244 98 G HA3 -0.246 3.714 3.960 0.001 0.000 0.244 98 G C 0.193 175.012 174.900 -0.136 0.000 1.022 98 G CA 0.258 45.278 45.100 -0.133 0.000 0.741 98 G HN 0.422 nan 8.290 nan 0.000 0.508 99 T N 0.768 115.233 114.554 -0.147 0.000 2.761 99 T HA 0.472 4.822 4.350 0.001 0.000 0.296 99 T C 0.675 175.226 174.700 -0.248 0.000 0.934 99 T CA -0.086 61.905 62.100 -0.181 0.000 1.091 99 T CB 1.769 70.564 68.868 -0.121 0.000 0.896 99 T HN 0.432 nan 8.240 nan 0.000 0.515 100 V N 5.228 124.842 119.914 -0.500 0.000 2.481 100 V HA 0.346 4.466 4.120 0.001 0.000 0.286 100 V C 0.184 175.971 176.094 -0.512 0.000 1.042 100 V CA -0.713 61.215 62.300 -0.620 0.000 0.928 100 V CB 1.471 32.572 31.823 -1.205 0.000 0.986 100 V HN 0.774 nan 8.190 nan 0.000 0.462 101 Q N 3.467 123.122 119.800 -0.241 0.000 2.357 101 Q HA 0.393 4.734 4.340 0.001 0.000 0.266 101 Q C -1.584 174.430 176.000 0.023 0.000 1.021 101 Q CA -0.516 55.235 55.803 -0.086 0.000 0.784 101 Q CB 2.459 31.169 28.738 -0.047 0.000 1.243 101 Q HN 0.787 nan 8.270 nan 0.000 0.465 102 Y N 3.176 123.469 120.300 -0.012 0.000 2.387 102 Y HA 0.591 5.141 4.550 0.000 0.000 0.336 102 Y C -1.653 174.293 175.900 0.076 0.000 1.067 102 Y CA -1.079 57.075 58.100 0.090 0.000 1.114 102 Y CB 1.023 39.651 38.460 0.281 0.000 1.208 102 Y HN 0.553 nan 8.280 nan 0.000 0.458 103 L N 6.662 127.651 121.223 -0.390 0.000 2.476 103 L HA 0.456 4.796 4.340 0.001 0.000 0.269 103 L C -1.416 175.240 176.870 -0.357 0.000 0.965 103 L CA -0.346 54.343 54.840 -0.253 0.000 0.845 103 L CB 1.760 43.667 42.059 -0.253 0.000 1.259 103 L HN 0.817 nan 8.230 nan 0.000 0.403 104 E N 4.095 124.277 120.200 -0.031 0.000 2.336 104 E HA 0.614 4.964 4.350 0.001 0.000 0.267 104 E C -1.260 175.585 176.600 0.408 0.000 0.906 104 E CA -1.136 55.339 56.400 0.124 0.000 0.781 104 E CB 2.125 31.979 29.700 0.258 0.000 1.261 104 E HN 0.532 nan 8.360 nan 0.000 0.436 105 R N 2.143 122.861 120.500 0.363 0.000 2.387 105 R HA 0.440 4.780 4.340 0.001 0.000 0.314 105 R C -1.388 175.067 176.300 0.258 0.000 0.958 105 R CA -0.581 55.706 56.100 0.311 0.000 0.846 105 R CB 0.735 31.142 30.300 0.180 0.000 1.147 105 R HN 0.599 nan 8.270 nan 0.000 0.447 106 F N 0.623 120.640 119.950 0.111 0.000 2.620 106 F HA 0.732 5.259 4.527 0.000 0.000 0.320 106 F C -1.173 174.634 175.800 0.011 0.000 1.069 106 F CA -0.957 57.093 58.000 0.083 0.000 0.953 106 F CB 1.837 40.928 39.000 0.151 0.000 1.322 106 F HN 0.384 nan 8.300 nan 0.000 0.479 107 S N 1.147 116.877 115.700 0.050 0.000 2.541 107 S HA 0.973 5.444 4.470 0.001 0.000 0.280 107 S C -1.063 173.581 174.600 0.074 0.000 1.112 107 S CA -0.277 57.874 58.200 -0.082 0.000 0.925 107 S CB 1.373 64.552 63.200 -0.035 0.000 1.067 107 S HN 1.738 nan 8.310 nan 0.000 0.479 108 A N 1.664 124.450 122.820 -0.056 0.000 2.606 108 A HA 0.831 5.151 4.320 0.001 0.000 0.293 108 A C -1.039 176.377 177.584 -0.281 0.000 1.082 108 A CA -0.983 50.979 52.037 -0.125 0.000 0.685 108 A CB 1.504 20.396 19.000 -0.180 0.000 1.284 108 A HN 0.922 nan 8.150 nan 0.000 0.408 109 R N 1.140 121.481 120.500 -0.265 0.000 2.246 109 R HA 0.593 4.933 4.340 0.001 0.000 0.332 109 R C -1.484 174.596 176.300 -0.367 0.000 0.974 109 R CA -0.225 55.676 56.100 -0.332 0.000 0.837 109 R CB 0.889 31.064 30.300 -0.207 0.000 1.145 109 R HN 0.523 nan 8.270 nan 0.000 0.467 110 V N 5.584 125.136 119.914 -0.603 0.000 2.472 110 V HA 0.290 4.410 4.120 0.001 0.000 0.290 110 V C -0.018 175.877 176.094 -0.331 0.000 1.037 110 V CA -0.950 61.017 62.300 -0.555 0.000 0.908 110 V CB 1.564 32.787 31.823 -0.999 0.000 0.985 110 V HN 0.607 nan 8.190 nan 0.000 0.454 111 L N 3.725 124.884 121.223 -0.107 0.000 2.292 111 L HA 0.601 4.942 4.340 0.001 0.000 0.284 111 L C 0.159 177.094 176.870 0.109 0.000 1.065 111 L CA 0.727 55.574 54.840 0.013 0.000 0.806 111 L CB 1.213 43.295 42.059 0.038 0.000 1.175 111 L HN 0.829 nan 8.230 nan 0.000 0.431 112 S N 6.052 121.847 115.700 0.158 0.000 2.599 112 S HA 0.436 4.907 4.470 0.001 0.000 0.269 112 S C -2.681 172.019 174.600 0.167 0.000 1.135 112 S CA -0.711 57.617 58.200 0.212 0.000 1.027 112 S CB 1.595 64.984 63.200 0.313 0.000 1.129 112 S HN 0.416 nan 8.310 nan 0.000 0.458 113 P HA 0.252 nan 4.420 nan 0.000 0.267 113 P C -0.969 176.382 177.300 0.085 0.000 1.200 113 P CA -0.244 62.938 63.100 0.136 0.000 0.772 113 P CB 0.434 32.210 31.700 0.127 0.000 0.855 114 L N 1.614 122.867 121.223 0.050 0.000 2.342 114 L HA 0.460 4.800 4.340 0.001 0.000 0.271 114 L C 0.438 177.198 176.870 -0.183 0.000 1.008 114 L CA -0.831 53.902 54.840 -0.178 0.000 0.818 114 L CB 1.543 43.306 42.059 -0.493 0.000 1.296 114 L HN 0.254 nan 8.230 nan 0.000 0.427 115 D N 1.034 121.313 120.400 -0.202 0.000 2.428 115 D HA 0.229 4.869 4.640 0.001 0.000 0.221 115 D C 0.109 176.374 176.300 -0.057 0.000 1.123 115 D CA -0.207 53.753 54.000 -0.067 0.000 0.869 115 D CB 0.729 41.484 40.800 -0.075 0.000 1.032 115 D HN 0.266 nan 8.370 nan 0.000 0.506 116 F N 2.098 122.275 119.950 0.378 0.000 2.797 116 F HA 0.214 4.741 4.527 0.000 0.000 0.302 116 F C 2.281 178.347 175.800 0.443 0.000 1.130 116 F CA -0.164 58.070 58.000 0.389 0.000 1.387 116 F CB 0.070 39.230 39.000 0.267 0.000 1.107 116 F HN 0.263 nan 8.300 nan 0.000 0.577 117 R N 0.482 121.255 120.500 0.454 0.000 2.133 117 R HA -0.149 4.192 4.340 0.001 0.000 0.247 117 R C 1.350 177.894 176.300 0.406 0.000 1.151 117 R CA 1.498 57.818 56.100 0.366 0.000 0.971 117 R CB -0.133 30.159 30.300 -0.014 0.000 0.866 117 R HN 0.231 nan 8.270 nan 0.000 0.447 118 R N -0.992 119.676 120.500 0.280 0.000 2.552 118 R HA 0.070 4.411 4.340 0.001 0.000 0.314 118 R C -0.639 175.906 176.300 0.408 0.000 1.041 118 R CA -0.373 55.869 56.100 0.237 0.000 1.076 118 R CB 0.339 30.695 30.300 0.093 0.000 1.290 118 R HN 0.143 nan 8.270 nan 0.000 0.563 119 Y N 3.649 124.111 120.300 0.270 0.000 2.610 119 Y HA 0.017 4.567 4.550 0.001 0.000 0.332 119 Y C -1.681 174.247 175.900 0.047 0.000 1.201 119 Y CA -1.522 56.662 58.100 0.139 0.000 1.465 119 Y CB 0.829 39.434 38.460 0.241 0.000 1.283 119 Y HN -0.003 nan 8.280 nan 0.000 0.563 120 P HA 0.104 nan 4.420 nan 0.000 0.254 120 P C -0.732 175.984 177.300 -0.973 0.000 1.620 120 P CA 0.298 62.511 63.100 -1.479 0.000 1.050 120 P CB -0.430 29.855 31.700 -2.358 0.000 1.539 121 F N 1.058 120.949 119.950 -0.097 0.000 2.916 121 F HA 0.174 4.701 4.527 0.001 0.000 0.294 121 F C 1.038 176.890 175.800 0.086 0.000 1.189 121 F CA -0.868 57.102 58.000 -0.050 0.000 1.369 121 F CB -0.115 38.806 39.000 -0.131 0.000 0.961 121 F HN -0.041 nan 8.300 nan 0.000 0.508 122 D N -0.889 119.601 120.400 0.149 0.000 2.332 122 D HA 0.461 5.102 4.640 0.001 0.000 0.252 122 D C -0.303 176.116 176.300 0.199 0.000 1.050 122 D CA -0.386 53.729 54.000 0.192 0.000 0.970 122 D CB 1.905 42.823 40.800 0.197 0.000 1.141 122 D HN -0.066 nan 8.370 nan 0.000 0.485 123 S N -0.313 115.501 115.700 0.190 0.000 2.599 123 S HA 0.472 4.942 4.470 0.001 0.000 0.294 123 S C -0.717 173.964 174.600 0.135 0.000 1.094 123 S CA -0.839 57.482 58.200 0.202 0.000 0.931 123 S CB 2.124 65.407 63.200 0.138 0.000 1.093 123 S HN 0.403 nan 8.310 nan 0.000 0.488 124 Q N 0.710 120.561 119.800 0.085 0.000 2.456 124 Q HA 0.535 4.875 4.340 0.001 0.000 0.283 124 Q C -1.301 174.638 176.000 -0.100 0.000 1.084 124 Q CA -0.639 55.139 55.803 -0.041 0.000 0.801 124 Q CB 2.049 30.694 28.738 -0.155 0.000 1.434 124 Q HN 0.621 nan 8.270 nan 0.000 0.419 125 T N 1.695 116.176 114.554 -0.123 0.000 2.912 125 T HA 0.493 4.843 4.350 0.001 0.000 0.326 125 T C 0.206 174.711 174.700 -0.325 0.000 1.080 125 T CA -0.434 61.536 62.100 -0.216 0.000 1.000 125 T CB 0.134 68.889 68.868 -0.190 0.000 1.008 125 T HN 0.227 nan 8.240 nan 0.000 0.473 126 L N 3.979 124.980 121.223 -0.370 0.000 2.417 126 L HA 0.451 4.791 4.340 0.001 0.000 0.268 126 L C 0.572 177.232 176.870 -0.350 0.000 1.158 126 L CA -0.696 53.953 54.840 -0.319 0.000 0.819 126 L CB 0.409 42.089 42.059 -0.631 0.000 1.112 126 L HN 0.525 nan 8.230 nan 0.000 0.458 127 H N 3.316 122.392 119.070 0.010 0.000 2.572 127 H HA 0.543 5.100 4.556 0.000 0.000 0.359 127 H C -0.758 174.532 175.328 -0.064 0.000 1.134 127 H CA -0.582 55.381 56.048 -0.142 0.000 1.187 127 H CB 2.705 32.172 29.762 -0.492 0.000 1.597 127 H HN 0.405 nan 8.280 nan 0.000 0.524 128 I N 3.398 124.014 120.570 0.077 0.000 2.411 128 I HA 0.128 4.298 4.170 0.001 0.000 0.284 128 I C -1.024 175.183 176.117 0.150 0.000 1.012 128 I CA -0.671 60.732 61.300 0.172 0.000 1.119 128 I CB 0.962 39.146 38.000 0.307 0.000 1.261 128 I HN 0.368 nan 8.210 nan 0.000 0.448 129 Y N 6.350 126.870 120.300 0.366 0.000 2.404 129 Y HA 0.412 4.962 4.550 0.000 0.000 0.344 129 Y C 0.195 176.234 175.900 0.231 0.000 0.970 129 Y CA -0.516 57.758 58.100 0.290 0.000 1.180 129 Y CB 0.862 39.437 38.460 0.191 0.000 1.138 129 Y HN 0.336 nan 8.280 nan 0.000 0.510 130 L N 5.195 126.601 121.223 0.305 0.000 2.371 130 L HA 0.490 4.830 4.340 0.001 0.000 0.272 130 L C -0.261 176.640 176.870 0.052 0.000 1.124 130 L CA -0.467 54.383 54.840 0.016 0.000 0.816 130 L CB 1.467 43.534 42.059 0.013 0.000 1.129 130 L HN 0.655 nan 8.230 nan 0.000 0.448 131 I N 2.221 122.753 120.570 -0.063 0.000 2.994 131 I HA 0.602 4.773 4.170 0.001 0.000 0.306 131 I C -1.556 174.498 176.117 -0.106 0.000 1.195 131 I CA -0.576 60.704 61.300 -0.032 0.000 1.001 131 I CB 2.696 40.708 38.000 0.020 0.000 1.244 131 I HN 0.294 nan 8.210 nan 0.000 0.437 132 V N 6.072 125.924 119.914 -0.102 0.000 2.932 132 V HA 0.594 4.715 4.120 0.001 0.000 0.307 132 V C -1.353 174.664 176.094 -0.129 0.000 1.147 132 V CA -0.527 61.695 62.300 -0.129 0.000 0.951 132 V CB 2.222 33.963 31.823 -0.137 0.000 1.031 132 V HN 0.845 nan 8.190 nan 0.000 0.426 133 R N 4.024 124.452 120.500 -0.120 0.000 2.514 133 R HA 0.694 5.035 4.340 0.001 0.000 0.301 133 R C -0.479 175.770 176.300 -0.085 0.000 0.962 133 R CA -0.313 55.715 56.100 -0.119 0.000 0.882 133 R CB 1.833 32.070 30.300 -0.105 0.000 1.143 133 R HN 0.724 nan 8.270 nan 0.000 0.452 134 S N 2.434 118.080 115.700 -0.089 0.000 2.572 134 S HA 0.165 4.635 4.470 0.001 0.000 0.279 134 S C 0.479 175.056 174.600 -0.039 0.000 1.341 134 S CA -0.633 57.532 58.200 -0.058 0.000 1.043 134 S CB 1.084 64.243 63.200 -0.069 0.000 0.887 134 S HN 0.489 nan 8.310 nan 0.000 0.516 135 V N 0.216 120.119 119.914 -0.019 0.000 3.513 135 V HA 0.383 4.504 4.120 0.001 0.000 0.297 135 V C 1.306 177.381 176.094 -0.031 0.000 1.058 135 V CA -0.544 61.749 62.300 -0.011 0.000 1.003 135 V CB 0.502 32.337 31.823 0.020 0.000 1.236 135 V HN 0.863 nan 8.190 nan 0.000 0.436 136 D N 0.334 120.717 120.400 -0.029 0.000 2.149 136 D HA -0.145 4.496 4.640 0.001 0.000 0.201 136 D C 1.919 178.192 176.300 -0.045 0.000 0.972 136 D CA 1.979 55.959 54.000 -0.035 0.000 0.835 136 D CB 0.148 40.931 40.800 -0.028 0.000 0.966 136 D HN 0.913 nan 8.370 nan 0.000 0.476 137 T N -1.292 113.227 114.554 -0.058 0.000 3.085 137 T HA -0.029 4.322 4.350 0.001 0.000 0.263 137 T C 1.138 175.788 174.700 -0.083 0.000 1.127 137 T CA 0.022 62.078 62.100 -0.073 0.000 1.103 137 T CB 0.262 69.075 68.868 -0.092 0.000 0.921 137 T HN 0.304 nan 8.240 nan 0.000 0.510 138 R N -0.733 119.718 120.500 -0.081 0.000 2.825 138 R HA 0.325 4.665 4.340 0.001 0.000 0.274 138 R C -2.348 173.913 176.300 -0.065 0.000 1.026 138 R CA -0.956 55.096 56.100 -0.079 0.000 0.867 138 R CB 0.302 30.541 30.300 -0.102 0.000 1.268 138 R HN -0.131 nan 8.270 nan 0.000 0.491 139 N N 1.672 120.339 118.700 -0.055 0.000 2.455 139 N HA 0.418 5.158 4.740 0.001 0.000 0.280 139 N C -0.488 174.999 175.510 -0.039 0.000 1.055 139 N CA -0.316 52.705 53.050 -0.048 0.000 0.961 139 N CB 0.953 39.413 38.487 -0.045 0.000 1.121 139 N HN 0.414 nan 8.380 nan 0.000 0.476 140 I N 0.883 121.432 120.570 -0.034 0.000 2.412 140 I HA 0.482 4.652 4.170 0.001 0.000 0.296 140 I C -0.188 175.912 176.117 -0.029 0.000 0.987 140 I CA -1.016 60.273 61.300 -0.017 0.000 1.180 140 I CB 1.616 39.619 38.000 0.004 0.000 1.340 140 I HN -0.055 nan 8.210 nan 0.000 0.455 141 V N 6.441 126.349 119.914 -0.009 0.000 2.841 141 V HA 0.463 4.583 4.120 0.001 0.000 0.310 141 V C -0.222 175.880 176.094 0.013 0.000 1.090 141 V CA -0.538 61.758 62.300 -0.006 0.000 0.930 141 V CB 2.796 34.619 31.823 0.001 0.000 1.014 141 V HN 0.497 nan 8.190 nan 0.000 0.425 142 L N 3.824 125.057 121.223 0.017 0.000 2.360 142 L HA 0.932 5.272 4.340 0.001 0.000 0.271 142 L C 0.169 177.069 176.870 0.051 0.000 1.057 142 L CA -0.332 54.531 54.840 0.038 0.000 0.803 142 L CB 1.723 43.807 42.059 0.042 0.000 1.207 142 L HN 0.770 nan 8.230 nan 0.000 0.445 143 A N 1.653 124.514 122.820 0.068 0.000 2.556 143 A HA 0.745 5.066 4.320 0.001 0.000 0.294 143 A C -1.251 176.381 177.584 0.079 0.000 1.091 143 A CA -0.492 51.581 52.037 0.060 0.000 0.704 143 A CB 1.842 20.875 19.000 0.055 0.000 1.300 143 A HN 0.312 nan 8.150 nan 0.000 0.406 144 V N 2.028 121.970 119.914 0.047 0.000 2.383 144 V HA 0.315 4.435 4.120 0.001 0.000 0.275 144 V C -0.465 175.670 176.094 0.068 0.000 1.036 144 V CA -0.321 62.011 62.300 0.054 0.000 0.889 144 V CB 1.361 33.152 31.823 -0.053 0.000 0.985 144 V HN 0.849 nan 8.190 nan 0.000 0.459 145 D N 4.642 125.107 120.400 0.109 0.000 2.441 145 D HA 0.226 4.867 4.640 0.001 0.000 0.221 145 D C 1.037 177.397 176.300 0.100 0.000 1.156 145 D CA -0.196 53.860 54.000 0.094 0.000 0.896 145 D CB 1.003 41.865 40.800 0.105 0.000 1.028 145 D HN 0.442 nan 8.370 nan 0.000 0.509 146 L N 2.536 123.799 121.223 0.068 0.000 2.263 146 L HA -0.179 4.161 4.340 0.001 0.000 0.216 146 L C 1.995 178.922 176.870 0.094 0.000 1.111 146 L CA 0.926 55.806 54.840 0.067 0.000 0.773 146 L CB -0.201 41.880 42.059 0.037 0.000 0.906 146 L HN 0.374 nan 8.230 nan 0.000 0.439 147 E N 0.485 120.737 120.200 0.087 0.000 2.333 147 E HA -0.167 4.183 4.350 0.001 0.000 0.198 147 E C 1.191 177.861 176.600 0.117 0.000 1.007 147 E CA 1.112 57.564 56.400 0.087 0.000 0.845 147 E CB 0.152 29.890 29.700 0.064 0.000 0.766 147 E HN 0.305 nan 8.360 nan 0.000 0.507 148 K N -0.826 119.665 120.400 0.152 0.000 2.592 148 K HA 0.237 4.557 4.320 0.001 0.000 0.203 148 K C -1.213 175.573 176.600 0.309 0.000 1.070 148 K CA -0.179 56.226 56.287 0.196 0.000 1.062 148 K CB 1.740 34.337 32.500 0.161 0.000 0.814 148 K HN -0.149 nan 8.250 nan 0.000 0.502 149 V N 0.696 120.793 119.914 0.306 0.000 2.398 149 V HA 0.755 4.876 4.120 0.001 0.000 0.286 149 V C 0.412 176.746 176.094 0.400 0.000 1.026 149 V CA -0.552 61.968 62.300 0.368 0.000 0.868 149 V CB 1.419 33.375 31.823 0.222 0.000 0.982 149 V HN 0.469 nan 8.190 nan 0.000 0.443 150 G N 4.402 113.513 108.800 0.519 0.000 2.427 150 G HA2 0.635 4.596 3.960 0.001 0.000 0.306 150 G HA3 0.635 4.596 3.960 0.001 0.000 0.306 150 G C -1.605 173.263 174.900 -0.053 0.000 1.280 150 G CA -0.481 44.838 45.100 0.366 0.000 0.837 150 G HN 0.791 nan 8.290 nan 0.000 0.482 151 K N -0.555 119.617 120.400 -0.379 0.000 2.578 151 K HA 0.464 4.784 4.320 0.001 0.000 0.269 151 K C -1.173 175.156 176.600 -0.452 0.000 0.941 151 K CA -0.802 55.082 56.287 -0.671 0.000 0.847 151 K CB 1.884 34.190 32.500 -0.324 0.000 1.397 151 K HN 0.815 nan 8.250 nan 0.000 0.422 152 N N 0.965 119.434 118.700 -0.386 0.000 2.467 152 N HA 0.015 4.755 4.740 0.001 0.000 0.262 152 N C 0.115 175.625 175.510 -0.001 0.000 1.234 152 N CA 0.170 53.216 53.050 -0.007 0.000 0.952 152 N CB 0.697 39.259 38.487 0.125 0.000 1.158 152 N HN 0.527 nan 8.380 nan 0.000 0.463 153 D N 0.105 120.537 120.400 0.052 0.000 2.149 153 D HA -0.151 4.489 4.640 0.001 0.000 0.198 153 D C 0.364 176.688 176.300 0.041 0.000 0.990 153 D CA 1.281 55.307 54.000 0.044 0.000 0.839 153 D CB -0.202 40.628 40.800 0.050 0.000 0.948 153 D HN 0.662 nan 8.370 nan 0.000 0.460 154 D N 0.509 120.937 120.400 0.046 0.000 2.371 154 D HA -0.042 4.599 4.640 0.001 0.000 0.221 154 D C 0.565 176.953 176.300 0.146 0.000 0.986 154 D CA 0.032 54.072 54.000 0.066 0.000 0.899 154 D CB 0.066 40.897 40.800 0.052 0.000 0.902 154 D HN 0.044 nan 8.370 nan 0.000 0.530 155 V N 3.019 122.983 119.914 0.083 0.000 2.441 155 V HA -0.056 4.064 4.120 0.001 0.000 0.279 155 V C -0.031 176.143 176.094 0.133 0.000 0.990 155 V CA 0.220 62.557 62.300 0.062 0.000 1.116 155 V CB -1.376 30.398 31.823 -0.080 0.000 0.977 155 V HN 0.024 nan 8.190 nan 0.000 0.470 156 F N 5.321 125.258 119.950 -0.022 0.000 2.508 156 F HA 0.815 5.343 4.527 0.000 0.000 0.325 156 F C -1.040 174.778 175.800 0.030 0.000 1.090 156 F CA -2.156 55.847 58.000 0.004 0.000 0.945 156 F CB 1.523 40.526 39.000 0.005 0.000 1.156 156 F HN 0.242 nan 8.300 nan 0.000 0.463 157 L N 3.998 125.141 121.223 -0.132 0.000 2.353 157 L HA 0.450 4.790 4.340 0.001 0.000 0.270 157 L C -0.169 176.746 176.870 0.074 0.000 1.003 157 L CA -0.047 54.682 54.840 -0.185 0.000 0.862 157 L CB 1.015 43.000 42.059 -0.124 0.000 1.221 157 L HN 0.866 nan 8.230 nan 0.000 0.430 158 T N 4.499 119.073 114.554 0.034 0.000 2.718 158 T HA 0.275 4.626 4.350 0.001 0.000 0.265 158 T C 1.224 176.089 174.700 0.274 0.000 1.014 158 T CA 1.542 63.770 62.100 0.214 0.000 1.172 158 T CB -0.222 68.760 68.868 0.190 0.000 1.007 158 T HN 1.188 nan 8.240 nan 0.000 0.500 159 G N 2.516 111.413 108.800 0.160 0.000 2.162 159 G HA2 -0.228 3.732 3.960 0.001 0.000 0.260 159 G HA3 -0.228 3.732 3.960 0.001 0.000 0.260 159 G C -0.231 174.515 174.900 -0.256 0.000 0.976 159 G CA -0.100 44.989 45.100 -0.018 0.000 0.655 159 G HN 0.695 nan 8.290 nan 0.000 0.533 160 W N -0.175 121.150 121.300 0.043 0.000 3.033 160 W HA 0.635 5.295 4.660 0.001 0.000 0.336 160 W C -0.750 175.776 176.519 0.013 0.000 1.173 160 W CA -0.884 56.473 57.345 0.021 0.000 1.185 160 W CB 1.363 30.815 29.460 -0.013 0.000 1.425 160 W HN -0.083 nan 8.180 nan 0.000 0.536 161 D N 1.959 122.518 120.400 0.265 0.000 2.217 161 D HA 0.415 5.055 4.640 0.001 0.000 0.243 161 D C -0.470 175.917 176.300 0.145 0.000 1.054 161 D CA -0.346 53.749 54.000 0.159 0.000 0.838 161 D CB 1.721 42.588 40.800 0.111 0.000 1.162 161 D HN 0.170 nan 8.370 nan 0.000 0.472 162 I N 2.570 123.193 120.570 0.088 0.000 2.301 162 I HA 0.049 4.219 4.170 0.001 0.000 0.292 162 I C 1.330 177.473 176.117 0.044 0.000 1.046 162 I CA -0.234 61.090 61.300 0.039 0.000 1.282 162 I CB 1.224 39.223 38.000 -0.001 0.000 1.409 162 I HN 0.255 nan 8.210 nan 0.000 0.484 163 E N 3.430 123.655 120.200 0.042 0.000 2.033 163 E HA -0.016 4.335 4.350 0.001 0.000 0.189 163 E C 0.112 176.739 176.600 0.045 0.000 0.979 163 E CA 0.805 57.231 56.400 0.045 0.000 0.802 163 E CB 0.338 30.065 29.700 0.044 0.000 0.763 163 E HN 0.753 nan 8.360 nan 0.000 0.449 164 S N -1.549 114.180 115.700 0.049 0.000 2.578 164 S HA 0.458 4.928 4.470 0.001 0.000 0.272 164 S C -1.618 173.074 174.600 0.153 0.000 1.145 164 S CA -1.002 57.246 58.200 0.079 0.000 0.835 164 S CB 0.704 63.933 63.200 0.049 0.000 1.104 164 S HN 0.036 nan 8.310 nan 0.000 0.458 165 F N 2.569 122.510 119.950 -0.015 0.000 2.500 165 F HA 0.712 5.239 4.527 0.001 0.000 0.349 165 F C -0.140 175.683 175.800 0.038 0.000 1.127 165 F CA 0.228 58.229 58.000 0.002 0.000 0.998 165 F CB 1.559 40.561 39.000 0.003 0.000 1.237 165 F HN 1.084 nan 8.300 nan 0.000 0.439 166 T N 2.375 116.729 114.554 -0.332 0.000 2.883 166 T HA 0.933 5.284 4.350 0.001 0.000 0.296 166 T C -1.074 173.359 174.700 -0.445 0.000 1.117 166 T CA -0.765 61.143 62.100 -0.319 0.000 1.006 166 T CB 1.699 70.478 68.868 -0.148 0.000 1.191 166 T HN 0.843 nan 8.240 nan 0.000 0.508 167 A N 1.175 123.737 122.820 -0.430 0.000 2.355 167 A HA 0.737 5.057 4.320 0.001 0.000 0.324 167 A C -0.289 177.101 177.584 -0.324 0.000 1.117 167 A CA -0.855 50.832 52.037 -0.584 0.000 0.785 167 A CB 1.476 19.851 19.000 -1.043 0.000 1.254 167 A HN 0.934 nan 8.150 nan 0.000 0.453 168 V N 3.743 123.509 119.914 -0.247 0.000 2.405 168 V HA 0.092 4.213 4.120 0.001 0.000 0.264 168 V C 1.757 177.776 176.094 -0.125 0.000 1.048 168 V CA 0.505 62.733 62.300 -0.121 0.000 0.966 168 V CB 0.628 32.427 31.823 -0.040 0.000 1.015 168 V HN 1.011 nan 8.190 nan 0.000 0.477 169 V N 2.620 122.476 119.914 -0.096 0.000 2.469 169 V HA -0.080 4.040 4.120 0.001 0.000 0.251 169 V C 1.196 177.270 176.094 -0.034 0.000 1.064 169 V CA 1.249 63.507 62.300 -0.071 0.000 1.066 169 V CB -0.464 31.332 31.823 -0.046 0.000 0.667 169 V HN 0.663 nan 8.190 nan 0.000 0.461 170 K N 2.924 123.314 120.400 -0.018 0.000 2.267 170 K HA 0.414 4.734 4.320 0.001 0.000 0.282 170 K C -2.364 174.249 176.600 0.021 0.000 1.078 170 K CA -2.371 53.919 56.287 0.004 0.000 0.903 170 K CB 0.715 33.219 32.500 0.007 0.000 1.111 170 K HN 0.360 nan 8.250 nan 0.000 0.475 171 P HA 0.061 nan 4.420 nan 0.000 0.270 171 P C -1.174 176.172 177.300 0.076 0.000 1.223 171 P CA -0.464 62.672 63.100 0.061 0.000 0.785 171 P CB 0.927 32.659 31.700 0.055 0.000 0.923 172 A N 2.430 125.319 122.820 0.115 0.000 2.252 172 A HA 0.400 4.720 4.320 0.001 0.000 0.309 172 A C -0.138 177.590 177.584 0.240 0.000 1.285 172 A CA -0.511 51.611 52.037 0.142 0.000 0.900 172 A CB -0.305 18.761 19.000 0.109 0.000 1.157 172 A HN 0.452 nan 8.150 nan 0.000 0.536 173 N N 1.809 120.625 118.700 0.193 0.000 2.400 173 N HA 0.779 5.519 4.740 0.001 0.000 0.288 173 N C -0.829 174.820 175.510 0.233 0.000 1.024 173 N CA -0.025 53.104 53.050 0.133 0.000 0.894 173 N CB 1.365 39.871 38.487 0.032 0.000 1.173 173 N HN 0.629 nan 8.380 nan 0.000 0.487 174 F N -1.203 118.733 119.950 -0.023 0.000 2.741 174 F HA 0.812 5.339 4.527 0.001 0.000 0.313 174 F C -1.144 174.641 175.800 -0.025 0.000 1.153 174 F CA -1.560 56.425 58.000 -0.025 0.000 0.931 174 F CB 0.751 39.731 39.000 -0.032 0.000 1.335 174 F HN 0.344 nan 8.300 nan 0.000 0.460 175 A N 1.733 124.595 122.820 0.070 0.000 2.301 175 A HA 0.782 5.102 4.320 0.001 0.000 0.312 175 A C -1.649 175.970 177.584 0.058 0.000 1.182 175 A CA -0.625 51.397 52.037 -0.026 0.000 0.826 175 A CB 1.277 20.287 19.000 0.015 0.000 1.134 175 A HN 1.145 nan 8.150 nan 0.000 0.501 176 L N 1.444 122.646 121.223 -0.035 0.000 2.504 176 L HA 0.440 4.780 4.340 0.001 0.000 0.265 176 L C -0.093 176.776 176.870 -0.002 0.000 0.975 176 L CA 0.183 55.046 54.840 0.037 0.000 0.864 176 L CB 0.492 42.587 42.059 0.060 0.000 1.212 176 L HN 0.954 nan 8.230 nan 0.000 0.416 177 E N 3.680 123.888 120.200 0.013 0.000 2.246 177 E HA -0.253 4.097 4.350 0.001 0.000 0.211 177 E C -0.381 176.210 176.600 -0.015 0.000 1.278 177 E CA 0.880 57.279 56.400 -0.001 0.000 0.694 177 E CB -0.754 28.945 29.700 -0.003 0.000 1.166 177 E HN 0.894 nan 8.360 nan 0.000 0.370 178 D N -0.742 119.649 120.400 -0.014 0.000 2.911 178 D HA -0.210 4.430 4.640 0.001 0.000 0.227 178 D C -0.286 175.992 176.300 -0.037 0.000 1.164 178 D CA 1.263 55.250 54.000 -0.022 0.000 0.782 178 D CB -0.085 40.705 40.800 -0.016 0.000 1.094 178 D HN 0.293 nan 8.370 nan 0.000 0.425 179 R N -0.272 120.195 120.500 -0.056 0.000 2.707 179 R HA 0.461 4.801 4.340 0.001 0.000 0.272 179 R C -0.355 175.871 176.300 -0.123 0.000 1.011 179 R CA -0.872 55.182 56.100 -0.077 0.000 0.893 179 R CB 1.402 31.659 30.300 -0.072 0.000 1.233 179 R HN 0.021 nan 8.270 nan 0.000 0.464 180 L N 1.203 122.348 121.223 -0.131 0.000 2.380 180 L HA 0.258 4.599 4.340 0.001 0.000 0.273 180 L C -0.183 176.528 176.870 -0.265 0.000 1.138 180 L CA 0.348 55.076 54.840 -0.187 0.000 0.832 180 L CB 0.646 42.628 42.059 -0.128 0.000 1.124 180 L HN 0.576 nan 8.230 nan 0.000 0.454 181 E N 2.029 121.949 120.200 -0.466 0.000 2.234 181 E HA 0.365 4.715 4.350 0.001 0.000 0.266 181 E C -1.535 174.767 176.600 -0.496 0.000 0.877 181 E CA -0.359 55.718 56.400 -0.538 0.000 0.758 181 E CB 1.776 31.009 29.700 -0.778 0.000 1.170 181 E HN 0.452 nan 8.360 nan 0.000 0.415 182 S N 3.920 119.482 115.700 -0.230 0.000 2.474 182 S HA 0.406 4.877 4.470 0.001 0.000 0.321 182 S C -1.106 173.497 174.600 0.005 0.000 1.080 182 S CA -0.731 57.418 58.200 -0.085 0.000 1.106 182 S CB 0.274 63.443 63.200 -0.051 0.000 0.984 182 S HN 0.455 nan 8.310 nan 0.000 0.464 183 K N 5.474 125.942 120.400 0.114 0.000 2.345 183 K HA 0.608 4.928 4.320 0.001 0.000 0.255 183 K C -1.465 175.245 176.600 0.184 0.000 0.934 183 K CA -0.740 55.651 56.287 0.174 0.000 0.801 183 K CB 0.973 33.636 32.500 0.272 0.000 1.137 183 K HN 0.572 nan 8.250 nan 0.000 0.424 184 L N 2.474 123.830 121.223 0.223 0.000 2.334 184 L HA 0.357 4.697 4.340 0.001 0.000 0.273 184 L C -0.860 176.216 176.870 0.343 0.000 1.013 184 L CA -0.946 54.026 54.840 0.219 0.000 0.816 184 L CB 1.909 44.095 42.059 0.211 0.000 1.278 184 L HN 0.760 nan 8.230 nan 0.000 0.431 185 D N 1.807 122.336 120.400 0.215 0.000 2.472 185 D HA 0.218 4.859 4.640 0.001 0.000 0.234 185 D C -1.130 175.172 176.300 0.005 0.000 1.088 185 D CA -0.210 53.920 54.000 0.217 0.000 0.882 185 D CB 0.393 41.375 40.800 0.304 0.000 1.037 185 D HN 0.128 nan 8.370 nan 0.000 0.520 186 Y N 1.862 122.154 120.300 -0.013 0.000 2.316 186 Y HA 0.282 4.832 4.550 0.001 0.000 0.331 186 Y C 0.777 176.617 175.900 -0.099 0.000 1.083 186 Y CA -0.243 57.797 58.100 -0.100 0.000 1.206 186 Y CB 1.120 39.583 38.460 0.004 0.000 1.195 186 Y HN 0.133 nan 8.280 nan 0.000 0.497 187 Q N 3.878 123.623 119.800 -0.091 0.000 2.340 187 Q HA 0.469 4.809 4.340 0.001 0.000 0.268 187 Q C -1.623 174.401 176.000 0.041 0.000 1.031 187 Q CA -1.209 54.518 55.803 -0.127 0.000 0.804 187 Q CB 2.822 31.444 28.738 -0.194 0.000 1.286 187 Q HN 0.480 nan 8.270 nan 0.000 0.448 188 L N 2.461 123.695 121.223 0.019 0.000 2.316 188 L HA 0.436 4.776 4.340 0.001 0.000 0.280 188 L C -1.015 175.778 176.870 -0.128 0.000 1.006 188 L CA -0.211 54.664 54.840 0.059 0.000 0.836 188 L CB 1.262 43.271 42.059 -0.082 0.000 1.221 188 L HN 0.504 nan 8.230 nan 0.000 0.418 189 R N 6.054 126.517 120.500 -0.061 0.000 2.229 189 R HA 0.707 5.047 4.340 0.001 0.000 0.328 189 R C -0.659 175.612 176.300 -0.048 0.000 1.009 189 R CA -0.298 55.761 56.100 -0.069 0.000 0.864 189 R CB 0.796 31.081 30.300 -0.025 0.000 1.085 189 R HN 0.801 nan 8.270 nan 0.000 0.453 190 I N -0.823 119.715 120.570 -0.052 0.000 3.042 190 I HA 0.677 4.847 4.170 0.001 0.000 0.310 190 I C -0.781 175.462 176.117 0.211 0.000 1.117 190 I CA -0.895 60.431 61.300 0.042 0.000 1.003 190 I CB 2.599 40.539 38.000 -0.100 0.000 1.228 190 I HN 0.529 nan 8.210 nan 0.000 0.443 191 S N 2.473 118.377 115.700 0.341 0.000 2.547 191 S HA 0.530 5.000 4.470 0.001 0.000 0.281 191 S C -0.673 174.101 174.600 0.291 0.000 1.118 191 S CA -0.941 57.471 58.200 0.352 0.000 0.947 191 S CB 1.963 65.288 63.200 0.208 0.000 1.053 191 S HN 0.942 nan 8.310 nan 0.000 0.482 192 R N 1.533 122.024 120.500 -0.015 0.000 2.537 192 R HA 0.139 4.479 4.340 0.001 0.000 0.280 192 R C -0.375 175.771 176.300 -0.258 0.000 1.058 192 R CA -0.036 55.686 56.100 -0.630 0.000 1.057 192 R CB 0.339 30.097 30.300 -0.904 0.000 0.973 192 R HN 0.764 nan 8.270 nan 0.000 0.438 193 Q N 4.653 124.271 119.800 -0.303 0.000 2.389 193 Q HA 0.039 4.379 4.340 0.001 0.000 0.244 193 Q C -0.270 175.631 176.000 -0.164 0.000 1.056 193 Q CA -0.194 55.480 55.803 -0.214 0.000 0.908 193 Q CB 0.434 29.078 28.738 -0.157 0.000 1.273 193 Q HN 0.718 nan 8.270 nan 0.000 0.471 194 Y N 0.042 120.312 120.300 -0.050 0.000 2.544 194 Y HA -0.030 4.521 4.550 0.001 0.000 0.286 194 Y C 1.423 177.402 175.900 0.132 0.000 1.141 194 Y CA -0.391 57.640 58.100 -0.115 0.000 1.299 194 Y CB -0.302 37.930 38.460 -0.381 0.000 1.030 194 Y HN 0.569 nan 8.280 nan 0.000 0.543 195 F N 2.849 122.581 119.950 -0.363 0.000 2.039 195 F HA -0.402 4.125 4.527 0.001 0.000 0.296 195 F C 2.712 178.502 175.800 -0.015 0.000 1.119 195 F CA 2.862 60.758 58.000 -0.173 0.000 1.211 195 F CB -0.894 37.968 39.000 -0.229 0.000 0.956 195 F HN 0.231 nan 8.300 nan 0.000 0.496 196 S N -1.072 114.810 115.700 0.303 0.000 2.419 196 S HA -0.264 4.206 4.470 0.001 0.000 0.233 196 S C 1.915 176.437 174.600 -0.130 0.000 1.016 196 S CA 1.226 59.481 58.200 0.091 0.000 0.974 196 S CB -1.555 61.653 63.200 0.013 0.000 0.786 196 S HN 0.576 nan 8.310 nan 0.000 0.492 197 Y N 1.731 121.979 120.300 -0.086 0.000 2.315 197 Y HA -0.018 4.532 4.550 0.001 0.000 0.288 197 Y C 2.156 177.977 175.900 -0.131 0.000 1.154 197 Y CA 0.981 59.008 58.100 -0.123 0.000 1.229 197 Y CB -0.636 37.693 38.460 -0.218 0.000 0.980 197 Y HN 0.282 nan 8.280 nan 0.000 0.540 198 I N 0.547 121.105 120.570 -0.020 0.000 2.090 198 I HA -0.221 3.950 4.170 0.001 0.000 0.236 198 I C -0.395 175.628 176.117 -0.157 0.000 1.064 198 I CA 1.171 62.414 61.300 -0.095 0.000 1.324 198 I CB -1.451 36.459 38.000 -0.150 0.000 1.044 198 I HN 0.097 nan 8.210 nan 0.000 0.399 199 P HA -0.047 nan 4.420 nan 0.000 0.224 199 P C 0.864 178.111 177.300 -0.088 0.000 1.157 199 P CA 1.361 64.388 63.100 -0.122 0.000 0.799 199 P CB -0.125 31.524 31.700 -0.084 0.000 0.809 200 N N -0.655 117.992 118.700 -0.088 0.000 2.376 200 N HA 0.071 4.811 4.740 0.001 0.000 0.177 200 N C 1.749 177.228 175.510 -0.052 0.000 1.024 200 N CA 0.903 53.924 53.050 -0.048 0.000 0.893 200 N CB 0.278 38.718 38.487 -0.077 0.000 0.980 200 N HN 0.273 nan 8.380 nan 0.000 0.439 201 I N -0.693 119.794 120.570 -0.140 0.000 3.814 201 I HA 0.109 4.279 4.170 0.001 0.000 0.264 201 I C 1.677 177.564 176.117 -0.383 0.000 1.145 201 I CA -0.068 61.084 61.300 -0.247 0.000 1.375 201 I CB 0.402 38.388 38.000 -0.023 0.000 1.638 201 I HN -0.178 nan 8.210 nan 0.000 0.432 202 I N 1.341 121.781 120.570 -0.217 0.000 2.099 202 I HA -0.319 3.851 4.170 0.001 0.000 0.239 202 I C 2.432 178.330 176.117 -0.365 0.000 1.066 202 I CA 1.854 63.020 61.300 -0.223 0.000 1.324 202 I CB -0.369 37.576 38.000 -0.091 0.000 1.037 202 I HN 0.198 nan 8.210 nan 0.000 0.401 203 L N 0.217 121.196 121.223 -0.406 0.000 2.017 203 L HA -0.145 4.195 4.340 0.001 0.000 0.208 203 L C -0.172 176.185 176.870 -0.856 0.000 1.073 203 L CA 1.678 56.110 54.840 -0.680 0.000 0.745 203 L CB -2.030 39.642 42.059 -0.646 0.000 0.894 203 L HN 0.157 nan 8.230 nan 0.000 0.432 204 P HA -0.242 nan 4.420 nan 0.000 0.216 204 P C 1.845 178.880 177.300 -0.442 0.000 1.153 204 P CA 1.677 64.574 63.100 -0.338 0.000 0.858 204 P CB -0.042 31.450 31.700 -0.347 0.000 0.789 205 M N -1.429 117.758 119.600 -0.689 0.000 2.159 205 M HA -0.150 4.330 4.480 0.001 0.000 0.263 205 M C 1.773 177.817 176.300 -0.426 0.000 1.063 205 M CA 1.809 56.816 55.300 -0.489 0.000 1.110 205 M CB -0.528 31.817 32.600 -0.425 0.000 1.374 205 M HN -0.133 nan 8.290 nan 0.000 0.411 206 L N -0.628 120.240 121.223 -0.591 0.000 2.027 206 L HA -0.168 4.172 4.340 0.001 0.000 0.206 206 L C 2.355 178.600 176.870 -1.042 0.000 1.074 206 L CA 0.916 55.201 54.840 -0.925 0.000 0.745 206 L CB -0.833 40.693 42.059 -0.888 0.000 0.898 206 L HN 0.230 nan 8.230 nan 0.000 0.433 207 F N 0.966 120.562 119.950 -0.589 0.000 2.065 207 F HA -0.277 4.250 4.527 0.001 0.000 0.298 207 F C 2.541 178.151 175.800 -0.316 0.000 1.112 207 F CA 1.687 59.477 58.000 -0.351 0.000 1.212 207 F CB -1.165 37.737 39.000 -0.163 0.000 0.975 207 F HN 0.080 nan 8.300 nan 0.000 0.476 208 I N -1.773 118.773 120.570 -0.040 0.000 2.264 208 I HA -0.221 3.949 4.170 0.001 0.000 0.248 208 I C 2.349 178.356 176.117 -0.183 0.000 1.111 208 I CA 1.368 62.645 61.300 -0.038 0.000 1.382 208 I CB -0.990 37.057 38.000 0.078 0.000 1.060 208 I HN 0.138 nan 8.210 nan 0.000 0.418 209 L N 0.818 121.788 121.223 -0.422 0.000 2.012 209 L HA -0.166 4.174 4.340 0.001 0.000 0.210 209 L C 2.322 178.607 176.870 -0.975 0.000 1.073 209 L CA 2.015 56.384 54.840 -0.784 0.000 0.748 209 L CB -0.858 40.557 42.059 -1.075 0.000 0.891 209 L HN 0.153 nan 8.230 nan 0.000 0.431 210 F N 0.006 119.470 119.950 -0.810 0.000 2.134 210 F HA -0.175 4.352 4.527 0.001 0.000 0.299 210 F C 2.534 178.128 175.800 -0.343 0.000 1.097 210 F CA 1.059 58.670 58.000 -0.648 0.000 1.264 210 F CB -1.245 37.596 39.000 -0.266 0.000 1.001 210 F HN 0.068 nan 8.300 nan 0.000 0.479 211 I N 0.104 120.640 120.570 -0.057 0.000 2.248 211 I HA -0.375 3.795 4.170 0.001 0.000 0.248 211 I C 2.650 178.721 176.117 -0.077 0.000 1.107 211 I CA 1.789 63.063 61.300 -0.044 0.000 1.373 211 I CB -0.674 37.304 38.000 -0.036 0.000 1.055 211 I HN 0.231 nan 8.210 nan 0.000 0.418 212 S N 0.435 116.031 115.700 -0.175 0.000 2.383 212 S HA -0.210 4.261 4.470 0.001 0.000 0.229 212 S C 1.689 176.199 174.600 -0.150 0.000 1.030 212 S CA 0.877 58.981 58.200 -0.160 0.000 1.002 212 S CB -0.561 62.514 63.200 -0.208 0.000 0.829 212 S HN 0.492 nan 8.310 nan 0.000 0.467 213 W N 2.927 124.095 121.300 -0.221 0.000 2.699 213 W HA 0.144 4.805 4.660 0.001 0.000 0.249 213 W C 2.656 179.108 176.519 -0.112 0.000 1.280 213 W CA 0.834 57.983 57.345 -0.328 0.000 1.345 213 W CB -1.794 27.745 29.460 0.131 0.000 1.128 213 W HN 0.652 nan 8.180 nan 0.000 0.642 214 T N -2.391 112.265 114.554 0.171 0.000 3.007 214 T HA -0.001 4.350 4.350 0.001 0.000 0.270 214 T C 1.972 176.771 174.700 0.165 0.000 1.107 214 T CA 1.233 63.474 62.100 0.235 0.000 1.118 214 T CB -0.315 68.600 68.868 0.078 0.000 0.889 214 T HN 0.008 nan 8.240 nan 0.000 0.506 215 A N 1.041 123.795 122.820 -0.109 0.000 2.076 215 A HA 0.117 4.437 4.320 0.001 0.000 0.220 215 A C 1.676 179.196 177.584 -0.106 0.000 1.160 215 A CA 0.911 52.853 52.037 -0.159 0.000 0.653 215 A CB -1.077 17.746 19.000 -0.294 0.000 0.801 215 A HN 0.558 nan 8.150 nan 0.000 0.455 216 F N -2.228 117.754 119.950 0.054 0.000 2.699 216 F HA -0.020 4.507 4.527 0.001 0.000 0.298 216 F C 1.333 176.942 175.800 -0.319 0.000 1.154 216 F CA -0.244 57.617 58.000 -0.231 0.000 1.457 216 F CB -0.325 38.362 39.000 -0.523 0.000 1.106 216 F HN 0.454 nan 8.300 nan 0.000 0.585 217 W N -0.026 121.343 121.300 0.115 0.000 2.771 217 W HA 0.355 5.016 4.660 0.001 0.000 0.412 217 W C 0.384 176.933 176.519 0.050 0.000 0.965 217 W CA -0.150 57.242 57.345 0.079 0.000 2.045 217 W CB 0.351 29.849 29.460 0.063 0.000 1.176 217 W HN -0.179 nan 8.180 nan 0.000 0.634 218 S N -0.001 115.813 115.700 0.190 0.000 2.538 218 S HA 0.351 4.821 4.470 0.001 0.000 0.288 218 S C 0.721 175.383 174.600 0.102 0.000 1.108 218 S CA -0.233 58.046 58.200 0.132 0.000 0.971 218 S CB 1.528 64.790 63.200 0.104 0.000 1.041 218 S HN 0.082 nan 8.310 nan 0.000 0.483 219 T N 0.521 115.131 114.554 0.094 0.000 3.122 219 T HA 0.228 4.578 4.350 0.001 0.000 0.250 219 T C 0.662 175.433 174.700 0.118 0.000 1.067 219 T CA -0.134 62.021 62.100 0.092 0.000 0.966 219 T CB -0.014 68.895 68.868 0.069 0.000 1.002 219 T HN 0.472 nan 8.240 nan 0.000 0.542 220 S N 1.153 116.920 115.700 0.113 0.000 2.399 220 S HA 0.254 4.725 4.470 0.001 0.000 0.301 220 S C 0.714 175.407 174.600 0.155 0.000 1.093 220 S CA -0.862 57.410 58.200 0.119 0.000 1.077 220 S CB -0.032 63.211 63.200 0.071 0.000 0.980 220 S HN 0.367 nan 8.310 nan 0.000 0.494 221 Y N 5.429 125.755 120.300 0.045 0.000 2.097 221 Y HA -0.181 4.369 4.550 0.001 0.000 0.282 221 Y C 2.119 177.975 175.900 -0.073 0.000 1.152 221 Y CA 2.520 60.595 58.100 -0.042 0.000 1.136 221 Y CB -0.337 37.984 38.460 -0.232 0.000 0.975 221 Y HN 0.778 nan 8.280 nan 0.000 0.498 222 E N 0.520 120.659 120.200 -0.102 0.000 2.085 222 E HA -0.232 4.119 4.350 0.001 0.000 0.194 222 E C 2.419 178.929 176.600 -0.151 0.000 0.994 222 E CA 1.351 57.629 56.400 -0.203 0.000 0.801 222 E CB -1.447 28.193 29.700 -0.099 0.000 0.743 222 E HN 0.499 nan 8.360 nan 0.000 0.453 223 A N 2.359 125.141 122.820 -0.063 0.000 1.865 223 A HA -0.243 4.077 4.320 0.001 0.000 0.217 223 A C 2.061 179.609 177.584 -0.060 0.000 1.191 223 A CA 1.922 53.933 52.037 -0.043 0.000 0.623 223 A CB -0.686 18.312 19.000 -0.003 0.000 0.826 223 A HN 0.202 nan 8.150 nan 0.000 0.444 224 N N 0.201 118.875 118.700 -0.044 0.000 2.043 224 N HA -0.143 4.598 4.740 0.001 0.000 0.193 224 N C 1.675 177.129 175.510 -0.093 0.000 1.037 224 N CA 1.588 54.612 53.050 -0.044 0.000 0.851 224 N CB -0.991 37.511 38.487 0.024 0.000 1.027 224 N HN 0.212 nan 8.380 nan 0.000 0.422 225 V N 1.220 121.015 119.914 -0.198 0.000 2.380 225 V HA -0.263 3.858 4.120 0.001 0.000 0.251 225 V C 2.185 178.193 176.094 -0.144 0.000 1.063 225 V CA 1.947 64.105 62.300 -0.238 0.000 1.055 225 V CB -0.828 30.701 31.823 -0.490 0.000 0.657 225 V HN 0.408 nan 8.190 nan 0.000 0.455 226 T N -0.154 114.322 114.554 -0.130 0.000 2.737 226 T HA -0.111 4.240 4.350 0.001 0.000 0.265 226 T C 1.856 176.522 174.700 -0.057 0.000 1.038 226 T CA 1.532 63.582 62.100 -0.084 0.000 1.144 226 T CB -0.263 68.562 68.868 -0.072 0.000 0.866 226 T HN 0.291 nan 8.240 nan 0.000 0.434 227 L N 0.750 121.942 121.223 -0.051 0.000 1.990 227 L HA -0.141 4.199 4.340 0.001 0.000 0.213 227 L C 2.635 179.496 176.870 -0.014 0.000 1.072 227 L CA 1.229 56.048 54.840 -0.035 0.000 0.755 227 L CB -0.589 41.444 42.059 -0.043 0.000 0.889 227 L HN 0.162 nan 8.230 nan 0.000 0.432 228 V N -1.409 118.498 119.914 -0.012 0.000 2.379 228 V HA -0.194 3.927 4.120 0.001 0.000 0.245 228 V C 2.260 178.390 176.094 0.059 0.000 1.044 228 V CA 1.257 63.592 62.300 0.057 0.000 1.036 228 V CB -0.081 31.773 31.823 0.052 0.000 0.664 228 V HN 0.194 nan 8.190 nan 0.000 0.453 229 V N -0.486 119.423 119.914 -0.008 0.000 2.379 229 V HA -0.184 3.937 4.120 0.001 0.000 0.245 229 V C 2.578 178.624 176.094 -0.081 0.000 1.044 229 V CA 2.042 64.318 62.300 -0.040 0.000 1.036 229 V CB -0.414 31.382 31.823 -0.045 0.000 0.664 229 V HN 0.507 nan 8.190 nan 0.000 0.453 230 S N 0.684 116.346 115.700 -0.063 0.000 2.351 230 S HA -0.242 4.229 4.470 0.001 0.000 0.220 230 S C 2.255 176.798 174.600 -0.095 0.000 1.035 230 S CA 2.300 60.459 58.200 -0.069 0.000 1.031 230 S CB -0.561 62.616 63.200 -0.039 0.000 0.928 230 S HN 0.863 nan 8.310 nan 0.000 0.433 231 T N 1.412 115.936 114.554 -0.050 0.000 2.759 231 T HA -0.097 4.253 4.350 0.001 0.000 0.269 231 T C 1.772 176.325 174.700 -0.245 0.000 1.042 231 T CA 1.322 63.401 62.100 -0.034 0.000 1.140 231 T CB -0.678 68.256 68.868 0.110 0.000 0.864 231 T HN 0.233 nan 8.240 nan 0.000 0.455 232 L N 0.829 121.792 121.223 -0.433 0.000 2.079 232 L HA 0.105 4.446 4.340 0.001 0.000 0.210 232 L C 2.278 178.847 176.870 -0.501 0.000 1.081 232 L CA 1.321 55.657 54.840 -0.840 0.000 0.752 232 L CB -0.713 41.032 42.059 -0.525 0.000 0.896 232 L HN 0.325 nan 8.230 nan 0.000 0.433 233 I N -0.508 119.829 120.570 -0.388 0.000 2.202 233 I HA -0.256 3.914 4.170 0.001 0.000 0.242 233 I C 2.571 178.213 176.117 -0.793 0.000 1.091 233 I CA 1.147 62.130 61.300 -0.529 0.000 1.368 233 I CB -0.525 37.224 38.000 -0.417 0.000 1.058 233 I HN 0.364 nan 8.210 nan 0.000 0.410 234 A N -0.157 122.386 122.820 -0.461 0.000 1.978 234 A HA -0.320 4.000 4.320 0.001 0.000 0.220 234 A C 2.132 179.630 177.584 -0.143 0.000 1.170 234 A CA 2.130 54.011 52.037 -0.261 0.000 0.636 234 A CB -0.957 18.049 19.000 0.009 0.000 0.810 234 A HN 0.539 nan 8.150 nan 0.000 0.448 235 H N -0.240 118.669 119.070 -0.267 0.000 2.357 235 H HA -0.011 4.546 4.556 0.001 0.000 0.301 235 H C 1.710 176.925 175.328 -0.188 0.000 1.082 235 H CA 1.897 57.833 56.048 -0.186 0.000 1.342 235 H CB -0.277 29.208 29.762 -0.463 0.000 1.389 235 H HN 0.417 nan 8.280 nan 0.000 0.511 236 I N -0.293 120.080 120.570 -0.327 0.000 2.194 236 I HA -0.315 3.855 4.170 0.001 0.000 0.246 236 I C 1.702 177.747 176.117 -0.120 0.000 1.093 236 I CA 1.006 62.180 61.300 -0.210 0.000 1.355 236 I CB -0.335 37.544 38.000 -0.202 0.000 1.046 236 I HN 0.210 nan 8.210 nan 0.000 0.413 237 F N 0.296 120.156 119.950 -0.150 0.000 2.095 237 F HA -0.223 4.304 4.527 0.001 0.000 0.298 237 F C 2.295 177.942 175.800 -0.255 0.000 1.104 237 F CA 1.306 59.169 58.000 -0.229 0.000 1.232 237 F CB -1.519 37.278 39.000 -0.339 0.000 0.987 237 F HN -0.023 nan 8.300 nan 0.000 0.475 238 F N 0.415 120.391 119.950 0.042 0.000 2.134 238 F HA -0.209 4.319 4.527 0.001 0.000 0.299 238 F C 2.436 178.193 175.800 -0.073 0.000 1.097 238 F CA 1.465 59.446 58.000 -0.031 0.000 1.264 238 F CB -1.238 37.718 39.000 -0.075 0.000 1.001 238 F HN -0.004 nan 8.300 nan 0.000 0.479 239 N N 1.222 119.912 118.700 -0.015 0.000 2.036 239 N HA -0.219 4.522 4.740 0.001 0.000 0.195 239 N C 1.876 177.425 175.510 0.066 0.000 1.037 239 N CA 1.822 54.872 53.050 -0.001 0.000 0.855 239 N CB -0.560 37.925 38.487 -0.003 0.000 1.033 239 N HN 0.305 nan 8.380 nan 0.000 0.423 240 I N 0.140 120.754 120.570 0.073 0.000 2.163 240 I HA -0.277 3.893 4.170 0.001 0.000 0.243 240 I C 2.259 178.408 176.117 0.054 0.000 1.085 240 I CA 0.682 62.023 61.300 0.069 0.000 1.347 240 I CB -0.314 37.741 38.000 0.092 0.000 1.044 240 I HN 0.195 nan 8.210 nan 0.000 0.408 241 L N 0.496 121.756 121.223 0.060 0.000 1.971 241 L HA -0.208 4.132 4.340 0.001 0.000 0.215 241 L C 2.471 179.396 176.870 0.091 0.000 1.072 241 L CA 1.891 56.769 54.840 0.062 0.000 0.758 241 L CB -0.698 41.409 42.059 0.079 0.000 0.889 241 L HN -0.008 nan 8.230 nan 0.000 0.433 242 V N 0.866 120.858 119.914 0.130 0.000 2.252 242 V HA -0.353 3.768 4.120 0.001 0.000 0.249 242 V C 2.664 178.793 176.094 0.059 0.000 1.056 242 V CA 2.229 64.614 62.300 0.142 0.000 1.022 242 V CB -1.012 30.907 31.823 0.161 0.000 0.641 242 V HN 0.792 nan 8.190 nan 0.000 0.445 243 E N 0.821 121.038 120.200 0.029 0.000 2.338 243 E HA -0.230 4.120 4.350 0.001 0.000 0.197 243 E C 1.931 178.505 176.600 -0.044 0.000 1.007 243 E CA 1.596 57.979 56.400 -0.028 0.000 0.849 243 E CB -0.470 29.219 29.700 -0.018 0.000 0.774 243 E HN 0.740 nan 8.360 nan 0.000 0.506 244 T N -1.526 113.021 114.554 -0.010 0.000 3.023 244 T HA 0.002 4.353 4.350 0.001 0.000 0.266 244 T C 1.559 176.249 174.700 -0.016 0.000 1.093 244 T CA 0.715 62.806 62.100 -0.015 0.000 1.129 244 T CB -0.126 68.743 68.868 0.000 0.000 0.899 244 T HN 0.041 nan 8.240 nan 0.000 0.491 245 N N 0.557 119.255 118.700 -0.003 0.000 2.412 245 N HA 0.289 5.029 4.740 0.001 0.000 0.184 245 N C 0.094 175.552 175.510 -0.087 0.000 1.101 245 N CA 0.178 53.239 53.050 0.019 0.000 0.881 245 N CB 0.133 38.696 38.487 0.126 0.000 0.969 245 N HN 0.482 nan 8.380 nan 0.000 0.459 246 L N 1.126 122.217 121.223 -0.221 0.000 2.319 246 L HA 0.506 4.846 4.340 0.001 0.000 0.267 246 L C -2.154 174.485 176.870 -0.386 0.000 1.011 246 L CA -1.844 52.714 54.840 -0.470 0.000 0.818 246 L CB 2.280 43.974 42.059 -0.610 0.000 1.316 246 L HN -0.146 nan 8.230 nan 0.000 0.432 247 P HA 0.204 nan 4.420 nan 0.000 0.279 247 P C -1.453 175.656 177.300 -0.320 0.000 1.276 247 P CA -0.707 62.205 63.100 -0.313 0.000 0.801 247 P CB 0.808 32.354 31.700 -0.256 0.000 1.127 248 K N 0.378 120.654 120.400 -0.207 0.000 2.262 248 K HA 0.324 4.645 4.320 0.001 0.000 0.282 248 K C 0.395 176.863 176.600 -0.220 0.000 1.066 248 K CA -0.210 55.959 56.287 -0.196 0.000 0.901 248 K CB 0.295 32.718 32.500 -0.129 0.000 1.089 248 K HN 0.490 nan 8.250 nan 0.000 0.476 249 T N -0.344 114.014 114.554 -0.326 0.000 2.929 249 T HA 0.374 4.725 4.350 0.001 0.000 0.284 249 T C -1.796 172.668 174.700 -0.392 0.000 1.014 249 T CA -1.788 60.020 62.100 -0.487 0.000 1.051 249 T CB 1.381 69.607 68.868 -1.070 0.000 1.028 249 T HN 0.301 nan 8.240 nan 0.000 0.485 250 P HA 0.231 nan 4.420 nan 0.000 0.253 250 P C -1.058 176.247 177.300 0.009 0.000 1.459 250 P CA -0.217 62.832 63.100 -0.086 0.000 0.908 250 P CB -0.779 30.940 31.700 0.031 0.000 1.470 251 Y N -3.732 116.590 120.300 0.037 0.000 2.581 251 Y HA 0.710 5.260 4.550 0.001 0.000 0.345 251 Y C -0.130 175.818 175.900 0.079 0.000 1.036 251 Y CA -2.413 55.715 58.100 0.048 0.000 1.042 251 Y CB 0.411 38.904 38.460 0.056 0.000 1.289 251 Y HN -0.360 nan 8.280 nan 0.000 0.471 252 M N 2.866 122.640 119.600 0.291 0.000 2.238 252 M HA 0.340 4.821 4.480 0.001 0.000 0.347 252 M C 0.093 176.697 176.300 0.507 0.000 1.173 252 M CA 0.183 55.653 55.300 0.285 0.000 1.147 252 M CB 0.810 33.591 32.600 0.302 0.000 1.547 252 M HN 0.928 nan 8.290 nan 0.000 0.455 253 T N 1.490 116.269 114.554 0.375 0.000 2.944 253 T HA 0.292 4.642 4.350 0.001 0.000 0.284 253 T C 0.838 175.669 174.700 0.219 0.000 1.010 253 T CA -0.560 61.806 62.100 0.444 0.000 1.025 253 T CB 0.529 69.587 68.868 0.317 0.000 1.079 253 T HN 0.707 nan 8.240 nan 0.000 0.516 254 Y N 1.651 121.882 120.300 -0.116 0.000 2.070 254 Y HA -0.194 4.356 4.550 0.001 0.000 0.280 254 Y C 2.705 178.469 175.900 -0.227 0.000 1.148 254 Y CA 2.283 59.960 58.100 -0.705 0.000 1.125 254 Y CB -0.853 37.357 38.460 -0.417 0.000 0.975 254 Y HN 0.770 nan 8.280 nan 0.000 0.492 255 T N -0.012 114.458 114.554 -0.140 0.000 2.684 255 T HA -0.215 4.135 4.350 0.001 0.000 0.267 255 T C 1.915 176.597 174.700 -0.031 0.000 1.036 255 T CA 1.442 63.470 62.100 -0.119 0.000 1.148 255 T CB -1.185 67.754 68.868 0.119 0.000 0.863 255 T HN 0.669 nan 8.240 nan 0.000 0.436 256 G N 1.225 110.054 108.800 0.049 0.000 2.469 256 G HA2 -0.153 3.807 3.960 0.001 0.000 0.219 256 G HA3 -0.153 3.807 3.960 0.001 0.000 0.219 256 G C 1.816 176.802 174.900 0.144 0.000 1.150 256 G CA 1.119 46.276 45.100 0.096 0.000 0.763 256 G HN 0.615 nan 8.290 nan 0.000 0.561 257 A N 0.705 123.574 122.820 0.082 0.000 1.873 257 A HA 0.061 4.382 4.320 0.001 0.000 0.215 257 A C 2.431 180.115 177.584 0.168 0.000 1.186 257 A CA 1.361 53.494 52.037 0.160 0.000 0.616 257 A CB -0.371 18.692 19.000 0.106 0.000 0.823 257 A HN 0.382 nan 8.150 nan 0.000 0.442 258 I N 0.370 120.922 120.570 -0.030 0.000 2.127 258 I HA -0.291 3.879 4.170 0.001 0.000 0.241 258 I C 2.325 178.551 176.117 0.182 0.000 1.075 258 I CA 1.362 62.664 61.300 0.003 0.000 1.334 258 I CB -0.463 37.434 38.000 -0.172 0.000 1.040 258 I HN 0.305 nan 8.210 nan 0.000 0.405 259 I N 0.469 121.162 120.570 0.205 0.000 2.145 259 I HA -0.367 3.804 4.170 0.001 0.000 0.244 259 I C 2.662 179.110 176.117 0.552 0.000 1.075 259 I CA 2.132 63.646 61.300 0.356 0.000 1.332 259 I CB -1.099 37.056 38.000 0.258 0.000 1.033 259 I HN 0.246 nan 8.210 nan 0.000 0.410 260 F N 1.279 121.447 119.950 0.363 0.000 2.075 260 F HA -0.250 4.277 4.527 0.001 0.000 0.297 260 F C 2.832 178.898 175.800 0.442 0.000 1.113 260 F CA 1.688 59.939 58.000 0.418 0.000 1.218 260 F CB -0.202 38.937 39.000 0.232 0.000 0.984 260 F HN -0.125 nan 8.300 nan 0.000 0.472 261 M N 0.394 120.182 119.600 0.312 0.000 2.089 261 M HA -0.283 4.197 4.480 0.001 0.000 0.257 261 M C 2.166 178.682 176.300 0.360 0.000 1.071 261 M CA 2.115 57.573 55.300 0.262 0.000 1.096 261 M CB -0.527 32.286 32.600 0.355 0.000 1.330 261 M HN 0.334 nan 8.290 nan 0.000 0.403 262 I N -0.632 120.139 120.570 0.335 0.000 2.315 262 I HA -0.348 3.822 4.170 0.001 0.000 0.251 262 I C 1.917 178.185 176.117 0.252 0.000 1.125 262 I CA 1.500 62.935 61.300 0.224 0.000 1.392 262 I CB -0.479 37.469 38.000 -0.087 0.000 1.065 262 I HN 0.306 nan 8.210 nan 0.000 0.424 263 Y N 0.423 120.826 120.300 0.171 0.000 2.165 263 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 263 Y C 2.368 178.388 175.900 0.200 0.000 1.155 263 Y CA 1.431 59.642 58.100 0.186 0.000 1.164 263 Y CB -0.423 38.039 38.460 0.003 0.000 0.978 263 Y HN 0.087 nan 8.280 nan 0.000 0.513 264 L N -1.769 119.584 121.223 0.216 0.000 2.079 264 L HA -0.261 4.079 4.340 0.001 0.000 0.210 264 L C 2.093 179.109 176.870 0.243 0.000 1.081 264 L CA 1.364 56.292 54.840 0.148 0.000 0.752 264 L CB -0.676 41.376 42.059 -0.011 0.000 0.896 264 L HN 0.187 nan 8.230 nan 0.000 0.433 265 F N -1.445 118.644 119.950 0.230 0.000 2.171 265 F HA -0.249 4.278 4.527 0.001 0.000 0.300 265 F C 2.306 178.286 175.800 0.300 0.000 1.090 265 F CA 1.389 59.559 58.000 0.283 0.000 1.293 265 F CB -0.483 38.683 39.000 0.276 0.000 1.013 265 F HN -0.054 nan 8.300 nan 0.000 0.486 266 Y N -1.610 118.934 120.300 0.406 0.000 2.163 266 Y HA -0.242 4.309 4.550 0.001 0.000 0.288 266 Y C 2.307 178.383 175.900 0.292 0.000 1.136 266 Y CA 1.431 59.697 58.100 0.278 0.000 1.147 266 Y CB -0.968 37.570 38.460 0.130 0.000 0.987 266 Y HN 0.020 nan 8.280 nan 0.000 0.509 267 F N 0.013 120.163 119.950 0.334 0.000 2.069 267 F HA -0.262 4.265 4.527 0.001 0.000 0.298 267 F C 2.215 178.139 175.800 0.208 0.000 1.113 267 F CA 1.553 59.687 58.000 0.224 0.000 1.214 267 F CB -0.737 38.359 39.000 0.160 0.000 0.978 267 F HN -0.193 nan 8.300 nan 0.000 0.474 268 V N 0.405 120.491 119.914 0.287 0.000 2.343 268 V HA -0.307 3.814 4.120 0.001 0.000 0.247 268 V C 2.733 179.026 176.094 0.331 0.000 1.051 268 V CA 1.695 64.117 62.300 0.203 0.000 1.036 268 V CB -1.702 30.190 31.823 0.115 0.000 0.654 268 V HN 0.485 nan 8.190 nan 0.000 0.451 269 A N -0.057 123.058 122.820 0.493 0.000 1.892 269 A HA -0.223 4.097 4.320 0.001 0.000 0.218 269 A C 2.437 180.115 177.584 0.156 0.000 1.188 269 A CA 2.441 54.669 52.037 0.318 0.000 0.631 269 A CB -0.885 18.241 19.000 0.210 0.000 0.822 269 A HN 0.333 nan 8.150 nan 0.000 0.447 270 V N 0.715 120.685 119.914 0.094 0.000 2.287 270 V HA -0.277 3.844 4.120 0.001 0.000 0.248 270 V C 2.482 178.563 176.094 -0.021 0.000 1.053 270 V CA 1.896 64.207 62.300 0.019 0.000 1.027 270 V CB -0.657 31.150 31.823 -0.027 0.000 0.646 270 V HN 0.542 nan 8.190 nan 0.000 0.447 271 I N -0.070 120.424 120.570 -0.126 0.000 2.091 271 I HA -0.250 3.920 4.170 0.001 0.000 0.239 271 I C 2.639 178.766 176.117 0.017 0.000 1.061 271 I CA 1.920 63.156 61.300 -0.107 0.000 1.317 271 I CB -1.383 36.529 38.000 -0.147 0.000 1.031 271 I HN 0.440 nan 8.210 nan 0.000 0.401 272 E N 1.382 121.640 120.200 0.096 0.000 2.070 272 E HA -0.196 4.154 4.350 0.001 0.000 0.197 272 E C 2.368 179.044 176.600 0.127 0.000 1.004 272 E CA 1.505 57.983 56.400 0.130 0.000 0.805 272 E CB -0.139 29.694 29.700 0.222 0.000 0.744 272 E HN 0.275 nan 8.360 nan 0.000 0.451 273 V N 0.848 120.849 119.914 0.144 0.000 2.392 273 V HA -0.263 3.858 4.120 0.001 0.000 0.249 273 V C 2.447 178.651 176.094 0.183 0.000 1.059 273 V CA 2.190 64.593 62.300 0.171 0.000 1.051 273 V CB -0.682 31.238 31.823 0.161 0.000 0.658 273 V HN 0.341 nan 8.190 nan 0.000 0.455 274 T N -0.566 114.069 114.554 0.135 0.000 2.737 274 T HA -0.142 4.209 4.350 0.001 0.000 0.265 274 T C 1.930 176.655 174.700 0.040 0.000 1.038 274 T CA 1.591 63.732 62.100 0.068 0.000 1.144 274 T CB -0.190 68.704 68.868 0.043 0.000 0.866 274 T HN 0.270 nan 8.240 nan 0.000 0.434 275 V N 1.746 121.683 119.914 0.038 0.000 2.255 275 V HA -0.238 3.882 4.120 0.001 0.000 0.247 275 V C 2.727 178.866 176.094 0.076 0.000 1.051 275 V CA 1.957 64.282 62.300 0.043 0.000 1.018 275 V CB -0.730 31.104 31.823 0.017 0.000 0.641 275 V HN 0.514 nan 8.190 nan 0.000 0.445 276 Q N -0.304 119.534 119.800 0.064 0.000 2.045 276 Q HA -0.344 3.996 4.340 0.001 0.000 0.206 276 Q C 2.269 178.289 176.000 0.034 0.000 0.991 276 Q CA 2.751 58.585 55.803 0.052 0.000 0.851 276 Q CB -0.325 28.457 28.738 0.073 0.000 0.911 276 Q HN 0.861 nan 8.270 nan 0.000 0.418 277 H N -0.804 118.208 119.070 -0.096 0.000 2.293 277 H HA -0.202 4.354 4.556 0.001 0.000 0.300 277 H C 1.854 177.090 175.328 -0.153 0.000 1.082 277 H CA 2.246 58.162 56.048 -0.221 0.000 1.308 277 H CB -0.734 28.604 29.762 -0.706 0.000 1.375 277 H HN 0.431 nan 8.280 nan 0.000 0.495 278 Y N 0.571 120.723 120.300 -0.247 0.000 2.069 278 Y HA -0.310 4.241 4.550 0.001 0.000 0.278 278 Y C 2.376 178.151 175.900 -0.208 0.000 1.175 278 Y CA 2.159 60.122 58.100 -0.229 0.000 1.134 278 Y CB -0.397 38.001 38.460 -0.103 0.000 0.965 278 Y HN 0.230 nan 8.280 nan 0.000 0.498 279 L N 0.311 121.523 121.223 -0.017 0.000 2.012 279 L HA -0.288 4.052 4.340 0.001 0.000 0.210 279 L C 2.579 179.344 176.870 -0.175 0.000 1.073 279 L CA 2.107 56.900 54.840 -0.078 0.000 0.748 279 L CB -0.724 41.334 42.059 -0.001 0.000 0.891 279 L HN 0.206 nan 8.230 nan 0.000 0.431 280 K N 0.292 120.584 120.400 -0.179 0.000 2.044 280 K HA -0.196 4.124 4.320 0.001 0.000 0.210 280 K C 1.929 178.380 176.600 -0.248 0.000 1.049 280 K CA 1.831 58.009 56.287 -0.183 0.000 0.927 280 K CB -0.190 32.222 32.500 -0.147 0.000 0.713 280 K HN 0.074 nan 8.250 nan 0.000 0.443 281 V N 1.413 121.088 119.914 -0.398 0.000 2.594 281 V HA -0.160 3.961 4.120 0.001 0.000 0.253 281 V C 1.873 177.785 176.094 -0.303 0.000 1.069 281 V CA 1.863 63.941 62.300 -0.371 0.000 1.082 281 V CB -0.411 31.119 31.823 -0.488 0.000 0.680 281 V HN 0.425 nan 8.190 nan 0.000 0.469 282 E N -0.421 119.571 120.200 -0.346 0.000 2.403 282 E HA 0.087 4.438 4.350 0.001 0.000 0.188 282 E C 0.583 177.078 176.600 -0.175 0.000 1.056 282 E CA 0.136 56.363 56.400 -0.290 0.000 0.892 282 E CB 0.065 29.539 29.700 -0.377 0.000 1.049 282 E HN 0.478 nan 8.360 nan 0.000 0.465 283 S N 0.972 116.580 115.700 -0.153 0.000 3.682 283 S HA -0.207 4.263 4.470 0.001 0.000 0.354 283 S C -0.195 174.356 174.600 -0.082 0.000 1.034 283 S CA 1.150 59.289 58.200 -0.102 0.000 1.084 283 S CB -1.139 62.012 63.200 -0.082 0.000 0.903 283 S HN 0.642 nan 8.310 nan 0.000 0.470 284 Q N -2.328 117.421 119.800 -0.086 0.000 3.300 284 Q HA 0.383 4.723 4.340 0.001 0.000 0.271 284 Q C -2.870 173.099 176.000 -0.051 0.000 0.926 284 Q CA -1.807 53.961 55.803 -0.058 0.000 0.788 284 Q CB 1.173 29.884 28.738 -0.046 0.000 1.385 284 Q HN 0.152 nan 8.270 nan 0.000 0.424 285 P HA -0.083 nan 4.420 nan 0.000 0.223 285 P C 1.179 178.462 177.300 -0.029 0.000 1.151 285 P CA 1.518 64.595 63.100 -0.038 0.000 0.787 285 P CB 0.302 31.983 31.700 -0.032 0.000 0.788 286 A N 0.068 122.871 122.820 -0.027 0.000 1.929 286 A HA -0.152 4.168 4.320 0.001 0.000 0.216 286 A C 2.236 179.805 177.584 -0.026 0.000 1.176 286 A CA 1.074 53.096 52.037 -0.024 0.000 0.628 286 A CB -0.715 18.271 19.000 -0.022 0.000 0.816 286 A HN 0.044 nan 8.150 nan 0.000 0.444 287 R N -0.384 120.101 120.500 -0.024 0.000 2.066 287 R HA -0.049 4.291 4.340 0.001 0.000 0.232 287 R C 2.551 178.837 176.300 -0.024 0.000 1.131 287 R CA 1.203 57.289 56.100 -0.022 0.000 0.955 287 R CB -0.721 29.571 30.300 -0.014 0.000 0.851 287 R HN 0.484 nan 8.270 nan 0.000 0.432 288 A N 1.897 124.704 122.820 -0.021 0.000 1.884 288 A HA -0.228 4.093 4.320 0.001 0.000 0.219 288 A C 2.484 180.051 177.584 -0.029 0.000 1.197 288 A CA 2.220 54.247 52.037 -0.018 0.000 0.637 288 A CB -0.884 18.105 19.000 -0.017 0.000 0.827 288 A HN 0.418 nan 8.150 nan 0.000 0.450 289 A N -0.072 122.730 122.820 -0.031 0.000 1.948 289 A HA -0.154 4.166 4.320 0.001 0.000 0.220 289 A C 2.450 179.998 177.584 -0.061 0.000 1.177 289 A CA 2.718 54.731 52.037 -0.041 0.000 0.636 289 A CB -0.910 18.071 19.000 -0.031 0.000 0.815 289 A HN 1.132 nan 8.150 nan 0.000 0.449 290 S N -0.955 114.713 115.700 -0.054 0.000 2.478 290 S HA 0.124 4.594 4.470 0.001 0.000 0.222 290 S C 1.730 176.282 174.600 -0.081 0.000 1.008 290 S CA 0.750 58.911 58.200 -0.065 0.000 0.928 290 S CB -0.498 62.672 63.200 -0.050 0.000 0.781 290 S HN 0.454 nan 8.310 nan 0.000 0.518 291 I N 2.354 122.882 120.570 -0.070 0.000 2.286 291 I HA -0.141 4.029 4.170 0.001 0.000 0.245 291 I C 2.574 178.614 176.117 -0.128 0.000 1.104 291 I CA 1.473 62.725 61.300 -0.079 0.000 1.397 291 I CB -0.707 37.265 38.000 -0.046 0.000 1.072 291 I HN 0.323 nan 8.210 nan 0.000 0.417 292 T N 0.142 114.622 114.554 -0.123 0.000 2.777 292 T HA -0.143 4.207 4.350 0.001 0.000 0.266 292 T C 2.024 176.547 174.700 -0.295 0.000 1.040 292 T CA 1.060 63.050 62.100 -0.183 0.000 1.141 292 T CB -0.276 68.529 68.868 -0.106 0.000 0.868 292 T HN 0.268 nan 8.240 nan 0.000 0.444 293 R N 0.859 121.225 120.500 -0.224 0.000 2.096 293 R HA 0.040 4.380 4.340 0.001 0.000 0.235 293 R C 2.853 179.012 176.300 -0.235 0.000 1.127 293 R CA 1.216 57.176 56.100 -0.234 0.000 0.968 293 R CB -0.474 29.741 30.300 -0.142 0.000 0.861 293 R HN 0.407 nan 8.270 nan 0.000 0.440 294 A N 0.488 123.189 122.820 -0.197 0.000 1.877 294 A HA -0.152 4.169 4.320 0.001 0.000 0.216 294 A C 2.197 179.632 177.584 -0.247 0.000 1.186 294 A CA 1.779 53.709 52.037 -0.179 0.000 0.620 294 A CB -0.480 18.438 19.000 -0.137 0.000 0.822 294 A HN 0.242 nan 8.150 nan 0.000 0.443 295 S N -0.223 115.262 115.700 -0.357 0.000 2.383 295 S HA -0.197 4.273 4.470 0.001 0.000 0.229 295 S C 1.958 176.140 174.600 -0.696 0.000 1.030 295 S CA 1.486 59.365 58.200 -0.534 0.000 1.002 295 S CB -0.370 62.232 63.200 -0.996 0.000 0.829 295 S HN 0.615 nan 8.310 nan 0.000 0.467 296 R N 0.315 120.405 120.500 -0.683 0.000 2.139 296 R HA -0.065 4.276 4.340 0.001 0.000 0.243 296 R C 1.841 178.031 176.300 -0.184 0.000 1.145 296 R CA 1.417 57.202 56.100 -0.526 0.000 0.976 296 R CB -0.388 29.494 30.300 -0.697 0.000 0.866 296 R HN 0.428 nan 8.270 nan 0.000 0.449 297 I N -0.639 119.829 120.570 -0.170 0.000 2.729 297 I HA -0.016 4.154 4.170 0.001 0.000 0.256 297 I C 2.444 178.507 176.117 -0.091 0.000 1.115 297 I CA 0.539 61.793 61.300 -0.076 0.000 1.446 297 I CB -0.229 37.738 38.000 -0.056 0.000 1.176 297 I HN 0.073 nan 8.210 nan 0.000 0.446 298 A N 1.213 123.953 122.820 -0.133 0.000 1.859 298 A HA -0.252 4.068 4.320 0.001 0.000 0.217 298 A C 2.161 179.640 177.584 -0.175 0.000 1.198 298 A CA 1.789 53.733 52.037 -0.156 0.000 0.629 298 A CB -1.257 17.616 19.000 -0.213 0.000 0.830 298 A HN 0.307 nan 8.150 nan 0.000 0.446 299 F N 0.364 120.090 119.950 -0.374 0.000 2.027 299 F HA -0.173 4.354 4.527 0.001 0.000 0.297 299 F C -0.022 175.553 175.800 -0.376 0.000 1.129 299 F CA 2.636 60.376 58.000 -0.433 0.000 1.195 299 F CB -1.482 36.987 39.000 -0.885 0.000 0.960 299 F HN 0.206 nan 8.300 nan 0.000 0.485 300 P HA -0.137 nan 4.420 nan 0.000 0.215 300 P C 1.963 179.362 177.300 0.164 0.000 1.153 300 P CA 1.423 64.515 63.100 -0.013 0.000 0.853 300 P CB -0.124 31.609 31.700 0.054 0.000 0.788 301 V N -0.149 119.810 119.914 0.076 0.000 2.255 301 V HA -0.212 3.909 4.120 0.001 0.000 0.247 301 V C 2.524 178.688 176.094 0.117 0.000 1.051 301 V CA 1.949 64.297 62.300 0.080 0.000 1.018 301 V CB -1.218 30.619 31.823 0.023 0.000 0.641 301 V HN -0.061 nan 8.190 nan 0.000 0.445 302 V N -0.789 119.190 119.914 0.109 0.000 2.490 302 V HA -0.271 3.849 4.120 0.001 0.000 0.250 302 V C 2.083 178.399 176.094 0.371 0.000 1.061 302 V CA 2.289 64.680 62.300 0.153 0.000 1.064 302 V CB -0.834 31.003 31.823 0.023 0.000 0.670 302 V HN 0.583 nan 8.190 nan 0.000 0.461 303 F N -0.229 119.928 119.950 0.344 0.000 2.146 303 F HA -0.138 4.390 4.527 0.001 0.000 0.298 303 F C 2.187 178.094 175.800 0.178 0.000 1.096 303 F CA 1.518 59.667 58.000 0.249 0.000 1.275 303 F CB 0.021 39.100 39.000 0.131 0.000 1.008 303 F HN 0.036 nan 8.300 nan 0.000 0.480 304 L N 0.166 121.500 121.223 0.186 0.000 2.027 304 L HA -0.183 4.157 4.340 0.001 0.000 0.206 304 L C 2.235 179.117 176.870 0.020 0.000 1.074 304 L CA 1.497 56.383 54.840 0.075 0.000 0.745 304 L CB -0.697 41.446 42.059 0.139 0.000 0.898 304 L HN 0.262 nan 8.230 nan 0.000 0.433 305 L N -0.048 121.209 121.223 0.057 0.000 2.017 305 L HA -0.204 4.136 4.340 0.001 0.000 0.208 305 L C 2.879 179.773 176.870 0.041 0.000 1.073 305 L CA 1.459 56.324 54.840 0.042 0.000 0.745 305 L CB -0.902 41.184 42.059 0.044 0.000 0.894 305 L HN 0.322 nan 8.230 nan 0.000 0.432 306 A N 0.166 123.020 122.820 0.057 0.000 1.940 306 A HA -0.252 4.068 4.320 0.001 0.000 0.219 306 A C 1.964 179.560 177.584 0.020 0.000 1.176 306 A CA 2.269 54.350 52.037 0.074 0.000 0.631 306 A CB -0.727 18.369 19.000 0.161 0.000 0.814 306 A HN 0.475 nan 8.150 nan 0.000 0.446 307 N N -0.413 118.221 118.700 -0.110 0.000 2.142 307 N HA -0.024 4.717 4.740 0.001 0.000 0.186 307 N C 1.526 177.068 175.510 0.053 0.000 1.023 307 N CA 1.346 54.340 53.050 -0.093 0.000 0.852 307 N CB -0.296 38.034 38.487 -0.263 0.000 0.998 307 N HN 0.520 nan 8.380 nan 0.000 0.424 308 I N 0.653 121.249 120.570 0.045 0.000 2.179 308 I HA -0.262 3.908 4.170 0.001 0.000 0.242 308 I C 1.793 178.003 176.117 0.154 0.000 1.088 308 I CA 1.000 62.351 61.300 0.085 0.000 1.357 308 I CB -0.242 37.784 38.000 0.045 0.000 1.051 308 I HN 0.159 nan 8.210 nan 0.000 0.409 309 I N 0.300 120.950 120.570 0.134 0.000 2.151 309 I HA -0.352 3.819 4.170 0.001 0.000 0.243 309 I C 2.500 178.796 176.117 0.298 0.000 1.080 309 I CA 1.630 63.044 61.300 0.190 0.000 1.339 309 I CB -0.428 37.656 38.000 0.141 0.000 1.039 309 I HN 0.231 nan 8.210 nan 0.000 0.409 310 L N 0.433 121.827 121.223 0.285 0.000 1.994 310 L HA -0.234 4.106 4.340 0.001 0.000 0.208 310 L C 2.913 180.067 176.870 0.474 0.000 1.071 310 L CA 1.546 56.630 54.840 0.406 0.000 0.745 310 L CB -0.754 41.520 42.059 0.358 0.000 0.892 310 L HN 0.278 nan 8.230 nan 0.000 0.431 311 A N -0.261 122.793 122.820 0.391 0.000 1.908 311 A HA -0.298 4.022 4.320 0.001 0.000 0.218 311 A C 2.167 179.952 177.584 0.335 0.000 1.181 311 A CA 1.757 54.002 52.037 0.347 0.000 0.627 311 A CB -0.909 18.204 19.000 0.189 0.000 0.818 311 A HN 0.423 nan 8.150 nan 0.000 0.445 312 F N 0.600 120.650 119.950 0.167 0.000 2.046 312 F HA -0.186 4.341 4.527 0.001 0.000 0.297 312 F C 2.016 177.878 175.800 0.105 0.000 1.123 312 F CA 2.003 60.071 58.000 0.115 0.000 1.199 312 F CB -0.255 38.790 39.000 0.075 0.000 0.972 312 F HN 0.141 nan 8.300 nan 0.000 0.474 313 L N -1.026 120.281 121.223 0.141 0.000 2.127 313 L HA -0.257 4.083 4.340 0.001 0.000 0.211 313 L C 2.272 179.006 176.870 -0.226 0.000 1.089 313 L CA 1.484 56.291 54.840 -0.054 0.000 0.757 313 L CB -0.761 41.346 42.059 0.079 0.000 0.899 313 L HN 0.206 nan 8.230 nan 0.000 0.434 314 F N -2.054 117.772 119.950 -0.208 0.000 2.619 314 F HA 0.112 4.639 4.527 0.001 0.000 0.293 314 F C 0.891 176.224 175.800 -0.777 0.000 1.119 314 F CA 0.052 57.754 58.000 -0.498 0.000 1.445 314 F CB 0.324 38.932 39.000 -0.654 0.000 1.119 314 F HN -0.167 nan 8.300 nan 0.000 0.573 315 F N 0.000 119.881 119.950 -0.115 0.000 2.286 315 F HA 0.000 4.527 4.527 0.001 0.000 0.279 315 F CA 0.000 57.899 58.000 -0.168 0.000 1.383 315 F CB 0.000 38.875 39.000 -0.208 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574