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 2wnw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGRLISSDP YRQQFLVERA VSFSHRQRDC SELISVLPRH ALQQIDGFGG DATA SEQUENCE SFTEGAGVVF NSMSEKTKAQ FLSLYFSAQE HNYTLARMPI QSCDFSLGNY DATA SEQUENCE AYVDSSADLQ QGRLSFSRDE AHLIPLISGA LRLNPHMKLM ASPWSPPAFM DATA SEQUENCE KTNNDMNGGG KLRRECYADW ADIIINYLLE YRRHGINVQA LSVQNEPVAV DATA SEQUENCE KTWDSCLYSV EEETAFAVQY LRPRLARQGM DEMEIYIWDH DKDGLVDWAE DATA SEQUENCE LAFADEANYK GINGLAFHWY TGDHFSQIQY LAQCLPDKKL LFSEGCVPME DATA SEQUENCE SDAGSQIRHW HTYLHDMIGN FKSGCSGFID WNLLLNSEGG PNHQGNLCEA DATA SEQUENCE PIQYDAQNDV LRRNHSWYGI GHFCRYVRPG ARVMLSSSYD NLLEEVGFVN DATA SEQUENCE PDGERVLVVY NRDVQERRCR VLDGDKEIAL TLPPSGASTL LWRQES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.435 176.300 0.224 0.000 1.140 1 M CA 0.000 55.350 55.300 0.084 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 2 K N 1.873 122.403 120.400 0.217 0.000 2.280 2 K HA 1.016 5.340 4.320 0.007 0.000 0.234 2 K C -0.155 176.634 176.600 0.315 0.000 1.028 2 K CA -0.868 55.559 56.287 0.234 0.000 0.882 2 K CB 2.229 34.810 32.500 0.136 0.000 1.194 2 K HN 0.780 nan 8.250 nan 0.000 0.458 3 G N 0.075 109.015 108.800 0.233 0.000 2.548 3 G HA2 0.392 4.356 3.960 0.007 0.000 0.301 3 G HA3 0.392 4.356 3.960 0.007 0.000 0.301 3 G C -1.658 173.314 174.900 0.121 0.000 1.349 3 G CA -0.847 44.408 45.100 0.258 0.000 0.792 3 G HN 0.367 nan 8.290 nan 0.000 0.481 4 R N -0.683 119.881 120.500 0.106 0.000 2.562 4 R HA 0.603 4.947 4.340 0.007 0.000 0.298 4 R C -1.519 174.773 176.300 -0.013 0.000 0.961 4 R CA -0.787 55.330 56.100 0.028 0.000 0.881 4 R CB 2.384 32.691 30.300 0.012 0.000 1.159 4 R HN 0.363 nan 8.270 nan 0.000 0.450 5 L N 4.047 125.248 121.223 -0.037 0.000 2.325 5 L HA 0.500 4.844 4.340 0.007 0.000 0.281 5 L C -1.393 175.452 176.870 -0.041 0.000 1.004 5 L CA -0.550 54.260 54.840 -0.049 0.000 0.823 5 L CB 1.475 43.502 42.059 -0.055 0.000 1.236 5 L HN 0.490 nan 8.230 nan 0.000 0.415 6 I N 4.173 124.709 120.570 -0.057 0.000 2.354 6 I HA 0.475 4.649 4.170 0.007 0.000 0.286 6 I C -0.172 176.030 176.117 0.142 0.000 1.007 6 I CA 0.290 61.582 61.300 -0.013 0.000 1.167 6 I CB 1.563 39.466 38.000 -0.162 0.000 1.320 6 I HN 0.534 nan 8.210 nan 0.000 0.458 7 S N 3.546 119.340 115.700 0.157 0.000 2.503 7 S HA 0.767 5.241 4.470 0.007 0.000 0.301 7 S C -0.433 174.323 174.600 0.261 0.000 1.087 7 S CA -0.753 57.576 58.200 0.215 0.000 1.042 7 S CB 1.737 64.999 63.200 0.102 0.000 1.043 7 S HN 0.510 nan 8.310 nan 0.000 0.489 8 S N 1.580 117.482 115.700 0.336 0.000 2.538 8 S HA 0.499 4.973 4.470 0.007 0.000 0.288 8 S C -1.571 173.068 174.600 0.065 0.000 1.108 8 S CA -0.786 57.580 58.200 0.278 0.000 0.971 8 S CB 1.528 65.205 63.200 0.796 0.000 1.041 8 S HN 0.729 nan 8.310 nan 0.000 0.483 9 D N 2.838 123.092 120.400 -0.242 0.000 2.454 9 D HA 0.325 4.969 4.640 0.007 0.000 0.247 9 D C -1.736 174.201 176.300 -0.605 0.000 1.129 9 D CA -2.177 51.669 54.000 -0.257 0.000 0.877 9 D CB 1.751 42.452 40.800 -0.165 0.000 1.082 9 D HN 0.137 nan 8.370 nan 0.000 0.537 10 P HA -0.156 nan 4.420 nan 0.000 0.220 10 P C 0.980 178.024 177.300 -0.427 0.000 1.148 10 P CA 0.838 63.429 63.100 -0.849 0.000 0.803 10 P CB 0.370 31.300 31.700 -1.282 0.000 0.782 11 Y N 0.904 121.068 120.300 -0.227 0.000 2.176 11 Y HA 0.027 4.581 4.550 0.006 0.000 0.291 11 Y C 2.738 178.554 175.900 -0.141 0.000 1.122 11 Y CA 1.286 59.319 58.100 -0.112 0.000 1.128 11 Y CB -0.765 37.646 38.460 -0.082 0.000 1.005 11 Y HN -0.201 nan 8.280 nan 0.000 0.509 12 R N 0.640 121.118 120.500 -0.035 0.000 2.323 12 R HA -0.041 4.304 4.340 0.007 0.000 0.198 12 R C -0.052 176.103 176.300 -0.243 0.000 0.988 12 R CA 0.449 56.485 56.100 -0.107 0.000 1.041 12 R CB -0.328 29.911 30.300 -0.102 0.000 0.926 12 R HN 0.429 nan 8.270 nan 0.000 0.476 13 Q N 0.811 120.338 119.800 -0.454 0.000 2.452 13 Q HA -0.226 4.119 4.340 0.007 0.000 0.318 13 Q C -1.031 174.504 176.000 -0.774 0.000 1.386 13 Q CA 0.683 56.017 55.803 -0.781 0.000 0.872 13 Q CB -1.272 27.312 28.738 -0.256 0.000 1.151 13 Q HN 0.469 nan 8.270 nan 0.000 0.417 14 Q N 0.545 119.856 119.800 -0.815 0.000 2.413 14 Q HA 0.469 4.814 4.340 0.007 0.000 0.258 14 Q C -0.876 174.798 176.000 -0.544 0.000 1.037 14 Q CA -0.256 55.271 55.803 -0.460 0.000 0.764 14 Q CB 0.793 29.382 28.738 -0.249 0.000 1.217 14 Q HN 0.136 nan 8.270 nan 0.000 0.490 15 F N 1.466 121.300 119.950 -0.192 0.000 2.425 15 F HA 0.351 4.882 4.527 0.007 0.000 0.331 15 F C 0.781 176.611 175.800 0.050 0.000 1.085 15 F CA -1.162 56.765 58.000 -0.123 0.000 1.028 15 F CB 1.054 39.756 39.000 -0.497 0.000 1.177 15 F HN 0.395 nan 8.300 nan 0.000 0.487 16 L N 1.796 123.230 121.223 0.351 0.000 3.854 16 L HA -0.176 4.169 4.340 0.007 0.000 0.460 16 L C -0.410 176.552 176.870 0.155 0.000 1.228 16 L CA -0.182 54.783 54.840 0.207 0.000 0.760 16 L CB -1.936 40.260 42.059 0.228 0.000 1.597 16 L HN 0.431 nan 8.230 nan 0.000 0.852 17 V N -2.018 117.969 119.914 0.121 0.000 2.408 17 V HA 0.454 4.578 4.120 0.007 0.000 0.267 17 V C 0.554 176.684 176.094 0.060 0.000 1.047 17 V CA -0.365 61.981 62.300 0.076 0.000 0.937 17 V CB 1.682 33.531 31.823 0.042 0.000 0.999 17 V HN 0.379 nan 8.190 nan 0.000 0.472 18 E N 5.366 125.598 120.200 0.053 0.000 2.242 18 E HA 0.743 5.097 4.350 0.007 0.000 0.275 18 E C -0.302 176.311 176.600 0.021 0.000 1.002 18 E CA -1.011 55.408 56.400 0.032 0.000 0.841 18 E CB 1.480 31.205 29.700 0.042 0.000 1.109 18 E HN 0.987 nan 8.360 nan 0.000 0.394 19 R N 1.219 121.723 120.500 0.008 0.000 2.629 19 R HA 0.600 4.944 4.340 0.007 0.000 0.266 19 R C -1.683 174.615 176.300 -0.002 0.000 1.051 19 R CA -0.807 55.295 56.100 0.004 0.000 0.895 19 R CB 0.920 31.218 30.300 -0.003 0.000 1.246 19 R HN 0.415 nan 8.270 nan 0.000 0.459 20 A N 2.189 125.011 122.820 0.003 0.000 2.440 20 A HA 0.534 4.858 4.320 0.007 0.000 0.251 20 A C -0.342 177.234 177.584 -0.012 0.000 1.089 20 A CA -0.351 51.690 52.037 0.007 0.000 0.779 20 A CB 1.008 20.017 19.000 0.016 0.000 1.022 20 A HN 0.551 nan 8.150 nan 0.000 0.492 21 V N 1.509 121.412 119.914 -0.018 0.000 3.130 21 V HA 0.826 4.950 4.120 0.007 0.000 0.310 21 V C -0.266 175.799 176.094 -0.047 0.000 1.158 21 V CA 0.001 62.262 62.300 -0.064 0.000 1.029 21 V CB 2.608 34.351 31.823 -0.133 0.000 1.057 21 V HN 1.246 nan 8.190 nan 0.000 0.436 22 S N 2.166 117.812 115.700 -0.089 0.000 2.541 22 S HA 0.724 5.198 4.470 0.007 0.000 0.280 22 S C -1.147 173.397 174.600 -0.093 0.000 1.112 22 S CA -0.440 57.750 58.200 -0.016 0.000 0.925 22 S CB 1.117 64.330 63.200 0.022 0.000 1.067 22 S HN 0.469 nan 8.310 nan 0.000 0.479 23 F N 2.214 122.115 119.950 -0.082 0.000 2.380 23 F HA 0.544 5.075 4.527 0.007 0.000 0.325 23 F C 1.154 176.918 175.800 -0.059 0.000 1.136 23 F CA 0.173 58.107 58.000 -0.110 0.000 1.171 23 F CB 1.510 40.420 39.000 -0.150 0.000 1.230 23 F HN 0.470 nan 8.300 nan 0.000 0.554 24 S N -1.015 114.766 115.700 0.134 0.000 2.634 24 S HA 0.264 4.738 4.470 0.007 0.000 0.296 24 S C -1.323 173.341 174.600 0.107 0.000 1.104 24 S CA -0.746 57.511 58.200 0.095 0.000 0.920 24 S CB 1.250 64.473 63.200 0.039 0.000 1.111 24 S HN 0.603 nan 8.310 nan 0.000 0.493 25 H N 2.256 121.343 119.070 0.028 0.000 2.928 25 H HA 0.217 4.777 4.556 0.007 0.000 0.338 25 H C 0.724 176.060 175.328 0.012 0.000 1.047 25 H CA 0.093 56.151 56.048 0.018 0.000 1.435 25 H CB 0.457 30.224 29.762 0.008 0.000 1.428 25 H HN 0.555 nan 8.280 nan 0.000 0.590 26 R N 3.394 123.580 120.500 -0.524 0.000 2.734 26 R HA 0.116 4.460 4.340 0.007 0.000 0.266 26 R C -0.533 175.623 176.300 -0.241 0.000 1.044 26 R CA -0.367 55.543 56.100 -0.317 0.000 1.128 26 R CB 0.479 30.612 30.300 -0.278 0.000 1.010 26 R HN 0.669 nan 8.270 nan 0.000 0.461 27 Q N 0.993 120.724 119.800 -0.114 0.000 2.221 27 Q HA 0.208 4.553 4.340 0.007 0.000 0.242 27 Q C 0.784 176.749 176.000 -0.058 0.000 0.940 27 Q CA -0.754 55.016 55.803 -0.055 0.000 0.896 27 Q CB 1.550 30.263 28.738 -0.042 0.000 1.226 27 Q HN 0.568 nan 8.270 nan 0.000 0.463 28 R N 0.600 121.083 120.500 -0.028 0.000 2.092 28 R HA -0.087 4.257 4.340 0.007 0.000 0.231 28 R C 0.488 176.769 176.300 -0.032 0.000 1.119 28 R CA 0.713 56.799 56.100 -0.024 0.000 0.970 28 R CB -0.014 30.282 30.300 -0.005 0.000 0.864 28 R HN 0.708 nan 8.270 nan 0.000 0.440 29 D N -0.114 120.264 120.400 -0.037 0.000 2.525 29 D HA -0.102 4.542 4.640 0.007 0.000 0.235 29 D C -0.229 176.037 176.300 -0.057 0.000 1.137 29 D CA 0.383 54.356 54.000 -0.045 0.000 0.868 29 D CB 0.865 41.635 40.800 -0.051 0.000 1.180 29 D HN 0.193 nan 8.370 nan 0.000 0.465 30 C N 3.148 122.415 119.300 -0.055 0.000 2.760 30 C HA 0.161 4.625 4.460 0.007 0.000 0.293 30 C C 0.862 175.799 174.990 -0.088 0.000 1.383 30 C CA -0.508 58.475 59.018 -0.060 0.000 1.771 30 C CB -1.758 25.961 27.740 -0.034 0.000 2.353 30 C HN 0.526 nan 8.230 nan 0.000 0.578 31 S N 0.569 116.195 115.700 -0.123 0.000 2.632 31 S HA 0.415 4.889 4.470 0.007 0.000 0.271 31 S C 0.226 174.603 174.600 -0.371 0.000 1.260 31 S CA -0.032 58.048 58.200 -0.201 0.000 1.010 31 S CB 0.401 63.504 63.200 -0.162 0.000 0.965 31 S HN 0.599 nan 8.310 nan 0.000 0.534 32 E N -0.259 119.479 120.200 -0.771 0.000 2.360 32 E HA -0.182 4.172 4.350 0.007 0.000 0.238 32 E C -0.825 175.331 176.600 -0.740 0.000 1.186 32 E CA 0.385 55.878 56.400 -1.511 0.000 0.719 32 E CB -1.784 27.428 29.700 -0.813 0.000 1.236 32 E HN 0.560 nan 8.360 nan 0.000 0.386 33 L N 0.568 121.578 121.223 -0.354 0.000 2.343 33 L HA 0.553 4.897 4.340 0.007 0.000 0.275 33 L C 0.626 177.594 176.870 0.163 0.000 1.056 33 L CA -0.714 54.102 54.840 -0.041 0.000 0.804 33 L CB 1.114 43.157 42.059 -0.027 0.000 1.203 33 L HN 0.080 nan 8.230 nan 0.000 0.440 34 I N 1.762 122.402 120.570 0.117 0.000 2.437 34 I HA 0.172 4.346 4.170 0.007 0.000 0.279 34 I C -0.364 175.803 176.117 0.083 0.000 1.028 34 I CA -0.065 61.310 61.300 0.124 0.000 1.142 34 I CB 1.553 39.619 38.000 0.110 0.000 1.266 34 I HN 0.579 nan 8.210 nan 0.000 0.461 35 S N 5.571 121.319 115.700 0.081 0.000 2.523 35 S HA 0.448 4.922 4.470 0.007 0.000 0.275 35 S C -0.068 174.587 174.600 0.092 0.000 1.281 35 S CA -0.666 57.578 58.200 0.073 0.000 1.050 35 S CB 1.461 64.699 63.200 0.063 0.000 0.937 35 S HN 0.450 nan 8.310 nan 0.000 0.492 36 V N 1.434 121.416 119.914 0.113 0.000 2.604 36 V HA 0.722 4.846 4.120 0.007 0.000 0.305 36 V C -1.084 175.089 176.094 0.132 0.000 1.043 36 V CA -0.996 61.394 62.300 0.150 0.000 0.888 36 V CB 1.131 33.113 31.823 0.265 0.000 0.995 36 V HN 0.606 nan 8.190 nan 0.000 0.429 37 L N 5.803 127.094 121.223 0.113 0.000 2.495 37 L HA 0.501 4.846 4.340 0.007 0.000 0.248 37 L C -1.832 175.060 176.870 0.038 0.000 1.229 37 L CA -1.100 53.790 54.840 0.083 0.000 0.942 37 L CB 1.315 43.465 42.059 0.151 0.000 1.242 37 L HN 0.413 nan 8.230 nan 0.000 0.484 38 P HA -0.213 nan 4.420 nan 0.000 0.217 38 P C 1.446 178.703 177.300 -0.072 0.000 1.148 38 P CA 1.240 64.323 63.100 -0.029 0.000 0.834 38 P CB 0.077 31.748 31.700 -0.048 0.000 0.783 39 R N -1.692 118.720 120.500 -0.147 0.000 2.241 39 R HA -0.093 4.251 4.340 0.007 0.000 0.224 39 R C 0.273 176.405 176.300 -0.280 0.000 1.101 39 R CA 1.117 57.072 56.100 -0.240 0.000 0.995 39 R CB -0.904 29.192 30.300 -0.340 0.000 0.870 39 R HN 0.265 nan 8.270 nan 0.000 0.463 40 H N 1.023 120.096 119.070 0.006 0.000 2.690 40 H HA 0.445 5.005 4.556 0.007 0.000 0.280 40 H C -0.417 174.912 175.328 0.003 0.000 1.138 40 H CA -0.765 55.287 56.048 0.006 0.000 1.241 40 H CB 1.060 30.827 29.762 0.008 0.000 1.394 40 H HN 0.295 nan 8.280 nan 0.000 0.489 41 A N 4.161 127.044 122.820 0.106 0.000 2.316 41 A HA 0.540 4.864 4.320 0.007 0.000 0.284 41 A C 0.292 177.916 177.584 0.066 0.000 1.115 41 A CA -0.413 51.664 52.037 0.066 0.000 0.812 41 A CB 0.690 19.718 19.000 0.046 0.000 1.064 41 A HN 0.647 nan 8.150 nan 0.000 0.489 42 L N 0.505 121.760 121.223 0.053 0.000 2.760 42 L HA 0.371 4.715 4.340 0.007 0.000 0.213 42 L C 0.929 177.837 176.870 0.063 0.000 2.003 42 L CA -1.005 53.865 54.840 0.049 0.000 2.737 42 L CB -0.291 41.790 42.059 0.037 0.000 2.794 42 L HN 0.851 nan 8.230 nan 0.000 0.633 43 Q N 1.559 121.406 119.800 0.079 0.000 2.417 43 Q HA 0.092 4.436 4.340 0.007 0.000 0.241 43 Q C -0.828 175.249 176.000 0.129 0.000 1.008 43 Q CA -0.109 55.753 55.803 0.100 0.000 0.901 43 Q CB 1.231 30.038 28.738 0.117 0.000 1.259 43 Q HN 0.471 nan 8.270 nan 0.000 0.489 44 Q N 1.438 121.310 119.800 0.120 0.000 2.235 44 Q HA 0.513 4.857 4.340 0.007 0.000 0.250 44 Q C -0.738 175.355 176.000 0.156 0.000 0.909 44 Q CA -0.735 55.144 55.803 0.126 0.000 0.910 44 Q CB 0.904 29.694 28.738 0.088 0.000 1.223 44 Q HN 0.674 nan 8.270 nan 0.000 0.432 45 I N -0.095 120.572 120.570 0.163 0.000 2.562 45 I HA 0.413 4.587 4.170 0.007 0.000 0.301 45 I C -0.417 175.742 176.117 0.071 0.000 1.003 45 I CA -0.362 61.031 61.300 0.155 0.000 1.127 45 I CB 1.848 39.963 38.000 0.192 0.000 1.304 45 I HN 0.495 nan 8.210 nan 0.000 0.446 46 D N 3.202 123.627 120.400 0.041 0.000 2.354 46 D HA 0.370 5.014 4.640 0.007 0.000 0.209 46 D C 0.822 177.113 176.300 -0.015 0.000 1.015 46 D CA 1.198 55.210 54.000 0.020 0.000 0.867 46 D CB 0.793 41.613 40.800 0.034 0.000 0.933 46 D HN 0.994 nan 8.370 nan 0.000 0.520 47 G N -0.510 108.224 108.800 -0.110 0.000 2.340 47 G HA2 0.205 4.169 3.960 0.007 0.000 0.282 47 G HA3 0.205 4.169 3.960 0.007 0.000 0.282 47 G C -1.756 172.932 174.900 -0.354 0.000 1.312 47 G CA -1.096 43.954 45.100 -0.083 0.000 0.942 47 G HN -0.003 nan 8.290 nan 0.000 0.495 48 F N -0.074 119.868 119.950 -0.014 0.000 2.588 48 F HA 0.871 5.402 4.527 0.007 0.000 0.310 48 F C 0.801 176.390 175.800 -0.352 0.000 1.082 48 F CA 0.400 58.381 58.000 -0.032 0.000 0.929 48 F CB 2.417 41.399 39.000 -0.030 0.000 1.254 48 F HN 1.258 nan 8.300 nan 0.000 0.455 49 G N -0.240 108.283 108.800 -0.463 0.000 2.489 49 G HA2 0.590 4.554 3.960 0.007 0.000 0.305 49 G HA3 0.590 4.554 3.960 0.007 0.000 0.305 49 G C -1.460 172.886 174.900 -0.922 0.000 1.311 49 G CA -0.126 44.303 45.100 -1.119 0.000 0.813 49 G HN 0.976 nan 8.290 nan 0.000 0.480 50 G N -1.163 107.275 108.800 -0.603 0.000 3.015 50 G HA2 0.639 4.603 3.960 0.007 0.000 0.281 50 G HA3 0.639 4.603 3.960 0.007 0.000 0.281 50 G C -0.932 173.760 174.900 -0.347 0.000 1.386 50 G CA -0.168 44.736 45.100 -0.326 0.000 0.959 50 G HN 1.003 nan 8.290 nan 0.000 0.522 51 S N -0.764 114.767 115.700 -0.281 0.000 2.501 51 S HA 0.609 5.084 4.470 0.007 0.000 0.301 51 S C -1.209 173.187 174.600 -0.339 0.000 1.096 51 S CA -0.323 57.741 58.200 -0.228 0.000 1.063 51 S CB 1.124 64.372 63.200 0.081 0.000 1.042 51 S HN 0.336 nan 8.310 nan 0.000 0.494 52 F N 2.311 122.257 119.950 -0.008 0.000 2.405 52 F HA 0.465 4.996 4.527 0.007 0.000 0.355 52 F C 1.208 176.974 175.800 -0.057 0.000 1.121 52 F CA -0.458 57.530 58.000 -0.020 0.000 1.112 52 F CB 1.279 40.301 39.000 0.038 0.000 1.126 52 F HN 0.526 nan 8.300 nan 0.000 0.481 53 T N -1.627 112.945 114.554 0.031 0.000 2.887 53 T HA 0.269 4.623 4.350 0.007 0.000 0.292 53 T C 0.708 175.442 174.700 0.056 0.000 1.087 53 T CA -0.819 61.252 62.100 -0.047 0.000 1.009 53 T CB 1.876 70.543 68.868 -0.335 0.000 1.203 53 T HN 0.673 nan 8.240 nan 0.000 0.518 54 E N 0.766 121.035 120.200 0.114 0.000 2.110 54 E HA -0.080 4.275 4.350 0.007 0.000 0.193 54 E C 2.092 178.725 176.600 0.056 0.000 0.988 54 E CA 1.690 58.183 56.400 0.156 0.000 0.804 54 E CB -0.961 28.897 29.700 0.263 0.000 0.745 54 E HN 0.857 nan 8.360 nan 0.000 0.458 55 G N 0.756 109.582 108.800 0.043 0.000 2.446 55 G HA2 -0.302 3.662 3.960 0.007 0.000 0.217 55 G HA3 -0.302 3.662 3.960 0.007 0.000 0.217 55 G C 1.690 176.583 174.900 -0.011 0.000 1.168 55 G CA 1.069 46.189 45.100 0.033 0.000 0.771 55 G HN 0.437 nan 8.290 nan 0.000 0.551 56 A N 0.744 123.534 122.820 -0.051 0.000 1.933 56 A HA 0.175 4.499 4.320 0.007 0.000 0.218 56 A C 2.689 180.296 177.584 0.038 0.000 1.175 56 A CA 2.065 54.081 52.037 -0.036 0.000 0.628 56 A CB -0.978 17.987 19.000 -0.057 0.000 0.814 56 A HN 0.541 nan 8.150 nan 0.000 0.444 57 G N -0.602 108.241 108.800 0.072 0.000 2.402 57 G HA2 -0.094 3.870 3.960 0.007 0.000 0.216 57 G HA3 -0.094 3.870 3.960 0.007 0.000 0.216 57 G C 1.504 176.462 174.900 0.096 0.000 1.162 57 G CA 1.164 46.339 45.100 0.125 0.000 0.777 57 G HN 0.300 nan 8.290 nan 0.000 0.539 58 V N 0.534 120.427 119.914 -0.035 0.000 2.343 58 V HA -0.170 3.954 4.120 0.007 0.000 0.247 58 V C 3.041 179.106 176.094 -0.048 0.000 1.051 58 V CA 1.519 63.741 62.300 -0.131 0.000 1.036 58 V CB -0.289 31.392 31.823 -0.236 0.000 0.654 58 V HN 0.250 nan 8.190 nan 0.000 0.451 59 V N -0.619 119.285 119.914 -0.018 0.000 2.358 59 V HA -0.249 3.875 4.120 0.007 0.000 0.246 59 V C 2.146 178.183 176.094 -0.095 0.000 1.047 59 V CA 2.327 64.623 62.300 -0.007 0.000 1.035 59 V CB -0.757 31.072 31.823 0.009 0.000 0.658 59 V HN 0.584 nan 8.190 nan 0.000 0.452 60 F N 2.148 121.954 119.950 -0.242 0.000 2.102 60 F HA -0.184 4.347 4.527 0.007 0.000 0.298 60 F C 2.248 177.917 175.800 -0.217 0.000 1.105 60 F CA 1.944 59.753 58.000 -0.319 0.000 1.239 60 F CB -0.464 38.413 39.000 -0.205 0.000 0.991 60 F HN 0.186 nan 8.300 nan 0.000 0.474 61 N N 0.222 118.849 118.700 -0.121 0.000 2.289 61 N HA -0.163 4.581 4.740 0.007 0.000 0.184 61 N C 2.035 177.417 175.510 -0.213 0.000 1.016 61 N CA 1.419 54.363 53.050 -0.177 0.000 0.872 61 N CB -0.696 37.791 38.487 0.001 0.000 0.973 61 N HN 0.487 nan 8.380 nan 0.000 0.433 62 S N -0.607 114.989 115.700 -0.173 0.000 2.527 62 S HA 0.099 4.573 4.470 0.007 0.000 0.222 62 S C 0.918 175.444 174.600 -0.123 0.000 0.985 62 S CA -0.112 58.037 58.200 -0.084 0.000 0.921 62 S CB -0.060 63.163 63.200 0.038 0.000 0.772 62 S HN 0.111 nan 8.310 nan 0.000 0.529 63 M N 2.776 122.119 119.600 -0.428 0.000 2.226 63 M HA 0.259 4.743 4.480 0.007 0.000 0.324 63 M C 0.815 176.925 176.300 -0.316 0.000 1.112 63 M CA -0.381 54.561 55.300 -0.597 0.000 1.176 63 M CB 0.712 32.754 32.600 -0.930 0.000 1.430 63 M HN 0.353 nan 8.290 nan 0.000 0.462 64 S N -0.063 115.524 115.700 -0.188 0.000 2.624 64 S HA 0.114 4.588 4.470 0.007 0.000 0.263 64 S C 0.719 175.223 174.600 -0.159 0.000 1.287 64 S CA -0.628 57.503 58.200 -0.114 0.000 0.990 64 S CB 1.072 64.250 63.200 -0.038 0.000 0.950 64 S HN 0.721 nan 8.310 nan 0.000 0.561 65 E N 0.682 120.816 120.200 -0.110 0.000 2.153 65 E HA -0.104 4.250 4.350 0.007 0.000 0.194 65 E C 1.898 178.460 176.600 -0.062 0.000 0.988 65 E CA 1.432 57.775 56.400 -0.096 0.000 0.811 65 E CB -0.189 29.476 29.700 -0.058 0.000 0.746 65 E HN 0.764 nan 8.360 nan 0.000 0.466 66 K N -0.864 119.509 120.400 -0.044 0.000 2.097 66 K HA -0.083 4.241 4.320 0.007 0.000 0.205 66 K C 1.812 178.401 176.600 -0.018 0.000 1.050 66 K CA 1.635 57.910 56.287 -0.019 0.000 0.938 66 K CB -0.075 32.420 32.500 -0.010 0.000 0.718 66 K HN 0.079 nan 8.250 nan 0.000 0.442 67 T N 1.112 115.636 114.554 -0.051 0.000 2.904 67 T HA -0.045 4.309 4.350 0.007 0.000 0.267 67 T C 1.495 176.166 174.700 -0.048 0.000 1.059 67 T CA 1.078 63.142 62.100 -0.060 0.000 1.137 67 T CB 0.009 68.802 68.868 -0.126 0.000 0.879 67 T HN 0.286 nan 8.240 nan 0.000 0.467 68 K N 1.255 121.584 120.400 -0.118 0.000 2.057 68 K HA 0.004 4.328 4.320 0.007 0.000 0.207 68 K C 2.643 179.391 176.600 0.246 0.000 1.049 68 K CA 1.267 57.538 56.287 -0.026 0.000 0.931 68 K CB -0.253 32.075 32.500 -0.286 0.000 0.714 68 K HN 0.272 nan 8.250 nan 0.000 0.440 69 A N 1.308 124.203 122.820 0.126 0.000 1.898 69 A HA -0.225 4.099 4.320 0.007 0.000 0.216 69 A C 2.143 179.799 177.584 0.120 0.000 1.181 69 A CA 1.353 53.469 52.037 0.131 0.000 0.620 69 A CB -0.465 18.576 19.000 0.069 0.000 0.819 69 A HN 0.347 nan 8.150 nan 0.000 0.442 70 Q N -1.577 118.275 119.800 0.087 0.000 2.050 70 Q HA -0.198 4.146 4.340 0.007 0.000 0.202 70 Q C 1.906 177.935 176.000 0.048 0.000 0.980 70 Q CA 1.873 57.700 55.803 0.040 0.000 0.840 70 Q CB -0.275 28.471 28.738 0.014 0.000 0.898 70 Q HN 0.651 nan 8.270 nan 0.000 0.424 71 F N 1.027 120.975 119.950 -0.005 0.000 2.075 71 F HA -0.217 4.314 4.527 0.007 0.000 0.297 71 F C 1.820 177.695 175.800 0.125 0.000 1.113 71 F CA 1.474 59.486 58.000 0.020 0.000 1.218 71 F CB -0.352 38.726 39.000 0.130 0.000 0.984 71 F HN 0.052 nan 8.300 nan 0.000 0.472 72 L N -0.643 120.715 121.223 0.226 0.000 2.042 72 L HA -0.246 4.098 4.340 0.007 0.000 0.210 72 L C 2.784 179.738 176.870 0.140 0.000 1.076 72 L CA 1.624 56.611 54.840 0.245 0.000 0.749 72 L CB -1.067 41.195 42.059 0.338 0.000 0.893 72 L HN 0.279 nan 8.230 nan 0.000 0.432 73 S N 0.004 115.741 115.700 0.061 0.000 2.368 73 S HA -0.155 4.319 4.470 0.007 0.000 0.225 73 S C 1.965 176.516 174.600 -0.082 0.000 1.030 73 S CA 1.015 59.227 58.200 0.019 0.000 0.999 73 S CB -0.110 63.098 63.200 0.014 0.000 0.844 73 S HN 0.172 nan 8.310 nan 0.000 0.459 74 L N 0.289 121.389 121.223 -0.205 0.000 2.079 74 L HA -0.032 4.312 4.340 0.007 0.000 0.210 74 L C 2.069 178.718 176.870 -0.367 0.000 1.081 74 L CA 1.822 56.477 54.840 -0.308 0.000 0.752 74 L CB -1.027 40.679 42.059 -0.589 0.000 0.896 74 L HN 0.475 nan 8.230 nan 0.000 0.433 75 Y N -3.143 116.786 120.300 -0.619 0.000 2.343 75 Y HA -0.051 4.503 4.550 0.007 0.000 0.294 75 Y C 1.737 176.986 175.900 -1.086 0.000 1.122 75 Y CA 0.243 57.677 58.100 -1.111 0.000 1.173 75 Y CB 0.218 37.648 38.460 -1.718 0.000 1.077 75 Y HN 0.029 nan 8.280 nan 0.000 0.542 76 F N -1.697 118.248 119.950 -0.007 0.000 2.682 76 F HA 0.194 4.725 4.527 0.007 0.000 0.308 76 F C 1.039 176.864 175.800 0.042 0.000 1.093 76 F CA -0.359 57.667 58.000 0.045 0.000 1.244 76 F CB 0.213 39.251 39.000 0.063 0.000 1.052 76 F HN -0.285 nan 8.300 nan 0.000 0.573 77 S N 0.862 116.633 115.700 0.118 0.000 2.564 77 S HA 0.442 4.916 4.470 0.007 0.000 0.278 77 S C 1.440 176.078 174.600 0.063 0.000 1.333 77 S CA 0.092 58.344 58.200 0.087 0.000 1.048 77 S CB 1.319 64.548 63.200 0.047 0.000 0.900 77 S HN 0.291 nan 8.310 nan 0.000 0.505 78 A N 3.676 126.535 122.820 0.064 0.000 2.067 78 A HA -0.026 4.298 4.320 0.007 0.000 0.219 78 A C 1.845 179.438 177.584 0.014 0.000 1.158 78 A CA 1.208 53.272 52.037 0.045 0.000 0.661 78 A CB -0.475 18.556 19.000 0.052 0.000 0.801 78 A HN 0.814 nan 8.150 nan 0.000 0.452 79 Q N -0.345 119.466 119.800 0.017 0.000 2.360 79 Q HA 0.164 4.508 4.340 0.007 0.000 0.202 79 Q C 0.869 176.867 176.000 -0.003 0.000 0.915 79 Q CA 0.486 56.295 55.803 0.009 0.000 0.943 79 Q CB 0.347 29.098 28.738 0.023 0.000 1.064 79 Q HN 0.625 nan 8.270 nan 0.000 0.511 80 E N -1.292 118.902 120.200 -0.010 0.000 3.846 80 E HA 0.208 4.562 4.350 0.007 0.000 0.262 80 E C 0.956 177.532 176.600 -0.040 0.000 0.786 80 E CA -0.477 55.920 56.400 -0.005 0.000 1.620 80 E CB -0.416 29.285 29.700 0.002 0.000 1.928 80 E HN 0.164 nan 8.360 nan 0.000 0.410 81 H N 0.848 119.753 119.070 -0.275 0.000 2.491 81 H HA -0.066 4.494 4.556 0.007 0.000 0.290 81 H C 0.166 175.383 175.328 -0.185 0.000 1.050 81 H CA 0.683 56.504 56.048 -0.379 0.000 1.309 81 H CB 0.174 29.570 29.762 -0.610 0.000 1.392 81 H HN 0.345 nan 8.280 nan 0.000 0.554 82 N N 0.229 118.930 118.700 0.002 0.000 2.714 82 N HA -0.252 4.492 4.740 0.007 0.000 0.252 82 N C -1.028 174.616 175.510 0.224 0.000 1.014 82 N CA 0.215 53.315 53.050 0.083 0.000 0.735 82 N CB -1.981 36.517 38.487 0.017 0.000 0.924 82 N HN 0.419 nan 8.380 nan 0.000 0.540 83 Y N -0.549 119.777 120.300 0.043 0.000 2.717 83 Y HA -0.062 4.493 4.550 0.007 0.000 0.330 83 Y C 2.046 178.067 175.900 0.201 0.000 1.217 83 Y CA 0.650 58.804 58.100 0.090 0.000 1.506 83 Y CB 0.547 38.983 38.460 -0.041 0.000 1.268 83 Y HN 0.477 nan 8.280 nan 0.000 0.561 84 T N 0.607 115.318 114.554 0.262 0.000 3.003 84 T HA 0.348 4.702 4.350 0.007 0.000 0.261 84 T C -0.030 174.750 174.700 0.133 0.000 1.003 84 T CA -0.116 62.103 62.100 0.198 0.000 0.917 84 T CB 0.216 69.178 68.868 0.158 0.000 1.084 84 T HN 0.348 nan 8.240 nan 0.000 0.522 85 L N 0.716 121.978 121.223 0.065 0.000 2.309 85 L HA 0.923 5.267 4.340 0.007 0.000 0.261 85 L C -0.703 176.156 176.870 -0.020 0.000 1.021 85 L CA -1.430 53.410 54.840 0.001 0.000 0.823 85 L CB 2.121 44.126 42.059 -0.091 0.000 1.366 85 L HN 0.259 nan 8.230 nan 0.000 0.423 86 A N 1.362 124.177 122.820 -0.009 0.000 2.608 86 A HA 0.783 5.107 4.320 0.007 0.000 0.292 86 A C -1.618 175.980 177.584 0.024 0.000 1.066 86 A CA -0.594 51.436 52.037 -0.013 0.000 0.676 86 A CB 2.212 21.320 19.000 0.180 0.000 1.277 86 A HN 0.708 nan 8.150 nan 0.000 0.413 87 R N 0.631 121.149 120.500 0.029 0.000 2.744 87 R HA 0.863 5.207 4.340 0.007 0.000 0.279 87 R C -0.894 175.548 176.300 0.237 0.000 0.977 87 R CA -0.520 55.641 56.100 0.102 0.000 0.906 87 R CB 1.546 31.863 30.300 0.028 0.000 1.197 87 R HN 1.088 nan 8.270 nan 0.000 0.463 88 M N 1.970 121.742 119.600 0.287 0.000 2.569 88 M HA 0.615 5.099 4.480 0.007 0.000 0.279 88 M C -2.918 173.568 176.300 0.310 0.000 1.253 88 M CA -2.212 53.285 55.300 0.328 0.000 0.867 88 M CB 2.819 35.644 32.600 0.375 0.000 1.727 88 M HN 0.352 nan 8.290 nan 0.000 0.467 89 P HA 0.460 nan 4.420 nan 0.000 0.288 89 P C -1.098 176.301 177.300 0.166 0.000 1.267 89 P CA -0.261 62.970 63.100 0.218 0.000 0.815 89 P CB 1.376 33.022 31.700 -0.089 0.000 0.989 90 I N 3.503 124.118 120.570 0.074 0.000 2.291 90 I HA 0.177 4.352 4.170 0.007 0.000 0.290 90 I C 0.730 176.885 176.117 0.063 0.000 1.050 90 I CA 0.057 61.287 61.300 -0.116 0.000 1.245 90 I CB -0.173 37.623 38.000 -0.341 0.000 1.405 90 I HN 0.527 nan 8.210 nan 0.000 0.478 91 Q N 2.777 122.586 119.800 0.016 0.000 0.373 91 Q HA -0.141 4.203 4.340 0.007 0.000 0.270 91 Q C -0.112 175.578 176.000 -0.516 0.000 1.089 91 Q CA 0.380 55.948 55.803 -0.392 0.000 0.291 91 Q CB -0.662 27.834 28.738 -0.404 0.000 5.548 91 Q HN 0.806 nan 8.270 nan 0.000 0.300 92 S N -0.282 114.781 115.700 -1.062 0.000 2.579 92 S HA 0.578 5.052 4.470 0.007 0.000 0.275 92 S C 0.455 174.839 174.600 -0.360 0.000 1.345 92 S CA -0.125 57.548 58.200 -0.878 0.000 1.031 92 S CB 0.679 63.322 63.200 -0.929 0.000 0.892 92 S HN 0.960 nan 8.310 nan 0.000 0.529 93 C N 0.813 119.895 119.300 -0.363 0.000 3.235 93 C HA 0.664 5.128 4.460 0.007 0.000 0.351 93 C C 1.427 176.263 174.990 -0.258 0.000 1.520 93 C CA -0.102 58.563 59.018 -0.588 0.000 1.474 93 C CB 0.909 27.764 27.740 -1.476 0.000 2.019 93 C HN 0.909 nan 8.230 nan 0.000 0.446 94 D N 0.488 120.626 120.400 -0.437 0.000 2.178 94 D HA -0.147 4.497 4.640 0.007 0.000 0.201 94 D C 0.517 176.453 176.300 -0.607 0.000 0.980 94 D CA 1.178 54.734 54.000 -0.740 0.000 0.842 94 D CB -0.441 39.481 40.800 -1.464 0.000 0.948 94 D HN 0.598 nan 8.370 nan 0.000 0.472 95 F N 1.420 121.181 119.950 -0.316 0.000 2.640 95 F HA 0.290 4.821 4.527 0.007 0.000 0.354 95 F C 0.315 176.037 175.800 -0.131 0.000 1.213 95 F CA -0.003 57.848 58.000 -0.247 0.000 1.314 95 F CB 0.082 38.856 39.000 -0.377 0.000 1.679 95 F HN -0.233 nan 8.300 nan 0.000 0.622 96 S N 0.308 116.049 115.700 0.068 0.000 2.607 96 S HA 0.414 4.888 4.470 0.007 0.000 0.273 96 S C 0.689 175.385 174.600 0.160 0.000 1.148 96 S CA -0.819 57.486 58.200 0.175 0.000 0.833 96 S CB 1.735 65.082 63.200 0.245 0.000 1.130 96 S HN 0.299 nan 8.310 nan 0.000 0.470 97 L N 1.048 122.355 121.223 0.139 0.000 2.362 97 L HA 0.249 4.594 4.340 0.007 0.000 0.219 97 L C 1.187 178.101 176.870 0.073 0.000 1.134 97 L CA 0.715 55.606 54.840 0.085 0.000 0.807 97 L CB -0.579 41.515 42.059 0.059 0.000 0.927 97 L HN 0.847 nan 8.230 nan 0.000 0.447 98 G N -1.578 107.243 108.800 0.034 0.000 2.322 98 G HA2 0.069 4.033 3.960 0.007 0.000 0.295 98 G HA3 0.069 4.033 3.960 0.007 0.000 0.295 98 G C -1.396 173.323 174.900 -0.302 0.000 1.369 98 G CA -0.855 44.107 45.100 -0.230 0.000 0.821 98 G HN -0.140 nan 8.290 nan 0.000 0.536 99 N N -0.070 118.371 118.700 -0.431 0.000 2.508 99 N HA 0.507 5.251 4.740 0.007 0.000 0.264 99 N C -0.960 174.535 175.510 -0.025 0.000 1.216 99 N CA 0.687 53.573 53.050 -0.274 0.000 0.943 99 N CB 0.960 39.320 38.487 -0.212 0.000 1.113 99 N HN 0.703 nan 8.380 nan 0.000 0.447 100 Y N -2.158 118.081 120.300 -0.101 0.000 2.474 100 Y HA 0.673 5.227 4.550 0.007 0.000 0.326 100 Y C -1.608 174.211 175.900 -0.134 0.000 1.160 100 Y CA -1.362 56.690 58.100 -0.080 0.000 1.056 100 Y CB 0.451 38.889 38.460 -0.037 0.000 1.330 100 Y HN 0.551 nan 8.280 nan 0.000 0.447 101 A N 2.402 125.249 122.820 0.045 0.000 2.430 101 A HA 0.609 4.933 4.320 0.007 0.000 0.300 101 A C -1.010 176.565 177.584 -0.015 0.000 1.124 101 A CA -1.057 50.917 52.037 -0.105 0.000 0.766 101 A CB 0.667 19.650 19.000 -0.028 0.000 1.328 101 A HN 0.978 nan 8.150 nan 0.000 0.424 102 Y N -0.238 120.128 120.300 0.109 0.000 2.544 102 Y HA 0.328 4.883 4.550 0.008 0.000 0.286 102 Y C 0.750 176.628 175.900 -0.038 0.000 1.141 102 Y CA 0.779 58.824 58.100 -0.092 0.000 1.299 102 Y CB 0.662 38.967 38.460 -0.260 0.000 1.030 102 Y HN 0.377 nan 8.280 nan 0.000 0.543 103 V N -0.341 119.697 119.914 0.206 0.000 3.098 103 V HA 0.208 4.332 4.120 0.007 0.000 0.294 103 V C -1.454 174.786 176.094 0.243 0.000 1.351 103 V CA -0.681 61.729 62.300 0.183 0.000 0.999 103 V CB 2.371 34.330 31.823 0.226 0.000 1.104 103 V HN 0.027 nan 8.190 nan 0.000 0.438 104 D N 2.831 123.259 120.400 0.048 0.000 2.563 104 D HA 0.290 4.934 4.640 0.007 0.000 0.237 104 D C -0.171 175.760 176.300 -0.616 0.000 1.282 104 D CA 0.726 54.712 54.000 -0.024 0.000 0.816 104 D CB 1.154 41.969 40.800 0.025 0.000 1.066 104 D HN 0.768 nan 8.370 nan 0.000 0.501 105 S N -1.012 114.023 115.700 -1.109 0.000 2.535 105 S HA 0.198 4.672 4.470 0.007 0.000 0.272 105 S C 0.957 174.939 174.600 -1.029 0.000 1.149 105 S CA -0.419 57.075 58.200 -1.177 0.000 0.888 105 S CB 1.793 64.716 63.200 -0.461 0.000 1.110 105 S HN -0.098 nan 8.310 nan 0.000 0.463 106 S N 1.738 117.021 115.700 -0.695 0.000 2.442 106 S HA -0.045 4.429 4.470 0.007 0.000 0.236 106 S C 1.887 176.452 174.600 -0.058 0.000 1.007 106 S CA 0.856 59.001 58.200 -0.091 0.000 0.965 106 S CB -0.860 62.412 63.200 0.120 0.000 0.773 106 S HN 1.320 nan 8.310 nan 0.000 0.504 107 A N 2.365 125.114 122.820 -0.118 0.000 1.897 107 A HA -0.053 4.271 4.320 0.007 0.000 0.215 107 A C 2.008 179.566 177.584 -0.043 0.000 1.181 107 A CA 1.403 53.406 52.037 -0.057 0.000 0.620 107 A CB -0.668 18.295 19.000 -0.063 0.000 0.821 107 A HN 0.497 nan 8.150 nan 0.000 0.443 108 D N -0.137 120.212 120.400 -0.084 0.000 2.144 108 D HA -0.107 4.537 4.640 0.007 0.000 0.200 108 D C 1.952 178.263 176.300 0.018 0.000 0.978 108 D CA 0.834 54.811 54.000 -0.038 0.000 0.833 108 D CB -0.276 40.487 40.800 -0.062 0.000 0.961 108 D HN 0.415 nan 8.370 nan 0.000 0.470 109 L N 0.835 122.081 121.223 0.038 0.000 2.017 109 L HA -0.220 4.124 4.340 0.007 0.000 0.208 109 L C 2.605 179.543 176.870 0.114 0.000 1.073 109 L CA 1.366 56.285 54.840 0.132 0.000 0.745 109 L CB -0.250 41.954 42.059 0.242 0.000 0.894 109 L HN 0.019 nan 8.230 nan 0.000 0.432 110 Q N -0.215 119.638 119.800 0.089 0.000 2.112 110 Q HA -0.287 4.057 4.340 0.007 0.000 0.206 110 Q C 1.617 177.656 176.000 0.065 0.000 0.987 110 Q CA 2.036 57.887 55.803 0.079 0.000 0.858 110 Q CB -0.033 28.740 28.738 0.059 0.000 0.905 110 Q HN 0.640 nan 8.270 nan 0.000 0.420 111 Q N -1.164 118.667 119.800 0.051 0.000 2.280 111 Q HA 0.160 4.505 4.340 0.007 0.000 0.202 111 Q C 0.537 176.570 176.000 0.055 0.000 0.903 111 Q CA 0.317 56.147 55.803 0.045 0.000 0.948 111 Q CB 0.725 29.480 28.738 0.029 0.000 1.058 111 Q HN 0.606 nan 8.270 nan 0.000 0.493 112 G N 2.236 111.080 108.800 0.074 0.000 2.198 112 G HA2 -0.325 3.639 3.960 0.007 0.000 0.260 112 G HA3 -0.325 3.639 3.960 0.007 0.000 0.260 112 G C 0.025 174.975 174.900 0.083 0.000 1.025 112 G CA -0.055 45.098 45.100 0.088 0.000 0.769 112 G HN 0.293 nan 8.290 nan 0.000 0.507 113 R N 0.113 120.653 120.500 0.067 0.000 2.870 113 R HA 0.415 4.759 4.340 0.007 0.000 0.254 113 R C 0.518 176.852 176.300 0.056 0.000 1.392 113 R CA -0.096 56.036 56.100 0.054 0.000 1.322 113 R CB 0.058 30.375 30.300 0.030 0.000 1.205 113 R HN 0.362 nan 8.270 nan 0.000 0.597 114 L N 0.214 121.476 121.223 0.065 0.000 2.334 114 L HA 0.472 4.816 4.340 0.007 0.000 0.272 114 L C 0.331 177.169 176.870 -0.053 0.000 1.020 114 L CA -0.752 54.091 54.840 0.005 0.000 0.812 114 L CB 1.915 43.975 42.059 0.001 0.000 1.264 114 L HN 0.235 nan 8.230 nan 0.000 0.439 115 S N 0.556 116.166 115.700 -0.150 0.000 2.561 115 S HA 0.570 5.044 4.470 0.007 0.000 0.303 115 S C -0.514 173.959 174.600 -0.211 0.000 1.110 115 S CA -0.423 57.724 58.200 -0.088 0.000 1.034 115 S CB 0.603 63.801 63.200 -0.003 0.000 1.010 115 S HN 0.447 nan 8.310 nan 0.000 0.482 116 F N 2.882 122.880 119.950 0.081 0.000 2.735 116 F HA 0.197 4.728 4.527 0.007 0.000 0.304 116 F C 2.193 177.984 175.800 -0.014 0.000 1.119 116 F CA -0.140 57.889 58.000 0.049 0.000 1.280 116 F CB 0.176 39.136 39.000 -0.068 0.000 0.994 116 F HN 0.677 nan 8.300 nan 0.000 0.520 117 S N 0.283 116.032 115.700 0.082 0.000 2.365 117 S HA -0.267 4.208 4.470 0.007 0.000 0.225 117 S C 2.157 176.677 174.600 -0.133 0.000 1.039 117 S CA 1.243 59.428 58.200 -0.026 0.000 1.033 117 S CB -0.357 62.817 63.200 -0.043 0.000 0.887 117 S HN 0.447 nan 8.310 nan 0.000 0.447 118 R N 1.184 121.575 120.500 -0.182 0.000 2.092 118 R HA -0.015 4.330 4.340 0.007 0.000 0.231 118 R C 1.952 178.095 176.300 -0.262 0.000 1.119 118 R CA 1.555 57.431 56.100 -0.374 0.000 0.970 118 R CB -0.446 29.521 30.300 -0.554 0.000 0.864 118 R HN 0.448 nan 8.270 nan 0.000 0.440 119 D N 0.465 120.848 120.400 -0.028 0.000 2.117 119 D HA -0.131 4.513 4.640 0.007 0.000 0.198 119 D C 1.613 177.855 176.300 -0.097 0.000 0.982 119 D CA 1.166 55.224 54.000 0.097 0.000 0.828 119 D CB -0.058 40.962 40.800 0.367 0.000 0.967 119 D HN 0.304 nan 8.370 nan 0.000 0.464 120 E N 0.232 120.334 120.200 -0.164 0.000 2.153 120 E HA -0.088 4.266 4.350 0.007 0.000 0.194 120 E C 1.889 178.362 176.600 -0.212 0.000 0.988 120 E CA 0.979 57.212 56.400 -0.278 0.000 0.811 120 E CB -0.002 29.556 29.700 -0.237 0.000 0.746 120 E HN 0.235 nan 8.360 nan 0.000 0.466 121 A N 0.379 123.062 122.820 -0.229 0.000 1.943 121 A HA -0.045 4.279 4.320 0.007 0.000 0.213 121 A C 1.453 178.989 177.584 -0.079 0.000 1.181 121 A CA 0.870 52.767 52.037 -0.234 0.000 0.653 121 A CB -0.293 18.448 19.000 -0.433 0.000 0.833 121 A HN 0.246 nan 8.150 nan 0.000 0.451 122 H N -2.035 117.013 119.070 -0.037 0.000 2.729 122 H HA 0.377 4.937 4.556 0.007 0.000 0.263 122 H C 1.572 176.911 175.328 0.019 0.000 0.961 122 H CA 0.208 56.257 56.048 0.001 0.000 1.217 122 H CB 0.494 30.257 29.762 0.001 0.000 1.447 122 H HN 0.288 nan 8.280 nan 0.000 0.496 123 L N -0.130 121.155 121.223 0.102 0.000 2.435 123 L HA 0.106 4.450 4.340 0.007 0.000 0.195 123 L C 1.910 178.708 176.870 -0.120 0.000 1.072 123 L CA 0.278 55.148 54.840 0.050 0.000 0.833 123 L CB 0.102 42.260 42.059 0.164 0.000 1.081 123 L HN 0.170 nan 8.230 nan 0.000 0.485 124 I N 0.713 121.154 120.570 -0.215 0.000 2.264 124 I HA -0.219 3.955 4.170 0.007 0.000 0.248 124 I C -0.539 175.421 176.117 -0.261 0.000 1.111 124 I CA 1.538 62.626 61.300 -0.354 0.000 1.382 124 I CB -1.292 36.383 38.000 -0.542 0.000 1.060 124 I HN 0.215 nan 8.210 nan 0.000 0.418 125 P HA -0.179 nan 4.420 nan 0.000 0.216 125 P C 2.043 179.287 177.300 -0.092 0.000 1.153 125 P CA 1.328 64.395 63.100 -0.054 0.000 0.848 125 P CB 0.058 31.796 31.700 0.063 0.000 0.787 126 L N -0.893 120.224 121.223 -0.178 0.000 2.017 126 L HA -0.166 4.178 4.340 0.007 0.000 0.208 126 L C 2.226 178.772 176.870 -0.540 0.000 1.073 126 L CA 1.778 56.317 54.840 -0.501 0.000 0.745 126 L CB -0.638 41.212 42.059 -0.348 0.000 0.894 126 L HN -0.084 nan 8.230 nan 0.000 0.432 127 I N -0.784 119.385 120.570 -0.669 0.000 2.163 127 I HA -0.317 3.858 4.170 0.007 0.000 0.243 127 I C 2.574 178.375 176.117 -0.528 0.000 1.085 127 I CA 1.400 62.141 61.300 -0.932 0.000 1.347 127 I CB -0.371 37.149 38.000 -0.801 0.000 1.044 127 I HN 0.208 nan 8.210 nan 0.000 0.408 128 S N 0.844 116.329 115.700 -0.358 0.000 2.370 128 S HA -0.150 4.324 4.470 0.007 0.000 0.226 128 S C 2.136 176.617 174.600 -0.198 0.000 1.033 128 S CA 1.430 59.489 58.200 -0.235 0.000 1.011 128 S CB -0.805 62.293 63.200 -0.169 0.000 0.852 128 S HN 0.666 nan 8.310 nan 0.000 0.457 129 G N 1.180 109.866 108.800 -0.191 0.000 2.422 129 G HA2 -0.044 3.920 3.960 0.007 0.000 0.218 129 G HA3 -0.044 3.920 3.960 0.007 0.000 0.218 129 G C 1.521 176.313 174.900 -0.181 0.000 1.146 129 G CA 0.901 45.936 45.100 -0.109 0.000 0.769 129 G HN 0.584 nan 8.290 nan 0.000 0.547 130 A N 0.427 123.016 122.820 -0.386 0.000 1.897 130 A HA 0.155 4.480 4.320 0.007 0.000 0.215 130 A C 2.282 179.619 177.584 -0.412 0.000 1.181 130 A CA 1.110 52.721 52.037 -0.712 0.000 0.620 130 A CB -0.385 17.838 19.000 -1.296 0.000 0.821 130 A HN 0.268 nan 8.150 nan 0.000 0.443 131 L N 0.123 121.165 121.223 -0.301 0.000 2.187 131 L HA -0.110 4.234 4.340 0.007 0.000 0.213 131 L C 2.493 179.288 176.870 -0.125 0.000 1.100 131 L CA 1.503 56.234 54.840 -0.181 0.000 0.765 131 L CB -1.115 40.843 42.059 -0.169 0.000 0.904 131 L HN 0.392 nan 8.230 nan 0.000 0.437 132 R N -1.268 119.165 120.500 -0.111 0.000 2.096 132 R HA -0.154 4.190 4.340 0.007 0.000 0.235 132 R C 2.008 178.294 176.300 -0.025 0.000 1.127 132 R CA 1.023 57.087 56.100 -0.059 0.000 0.968 132 R CB -0.235 30.044 30.300 -0.035 0.000 0.861 132 R HN 0.242 nan 8.270 nan 0.000 0.440 133 L N -0.057 121.163 121.223 -0.005 0.000 2.162 133 L HA 0.009 4.353 4.340 0.007 0.000 0.205 133 L C 0.623 177.537 176.870 0.073 0.000 1.086 133 L CA 1.067 55.944 54.840 0.061 0.000 0.778 133 L CB -0.193 41.950 42.059 0.140 0.000 0.928 133 L HN 0.054 nan 8.230 nan 0.000 0.446 134 N N -0.995 117.735 118.700 0.051 0.000 2.690 134 N HA 0.227 4.971 4.740 0.007 0.000 0.255 134 N C -2.305 173.195 175.510 -0.016 0.000 1.195 134 N CA -1.700 51.394 53.050 0.074 0.000 0.790 134 N CB 1.391 39.989 38.487 0.184 0.000 1.216 134 N HN -0.193 nan 8.380 nan 0.000 0.528 135 P HA -0.002 nan 4.420 nan 0.000 0.225 135 P C -0.109 177.012 177.300 -0.299 0.000 1.148 135 P CA 1.153 64.098 63.100 -0.259 0.000 0.779 135 P CB 0.116 31.590 31.700 -0.378 0.000 0.780 136 H N -2.462 116.632 119.070 0.041 0.000 2.505 136 H HA 0.258 4.818 4.556 0.007 0.000 0.289 136 H C 0.665 176.031 175.328 0.063 0.000 1.052 136 H CA -0.427 55.649 56.048 0.046 0.000 1.156 136 H CB -0.582 29.208 29.762 0.046 0.000 1.507 136 H HN 0.096 nan 8.280 nan 0.000 0.548 137 M N 1.360 121.045 119.600 0.142 0.000 2.249 137 M HA -0.032 4.453 4.480 0.007 0.000 0.340 137 M C 0.490 176.865 176.300 0.126 0.000 1.166 137 M CA 0.711 56.101 55.300 0.150 0.000 1.115 137 M CB 0.653 33.345 32.600 0.153 0.000 1.606 137 M HN 0.149 nan 8.290 nan 0.000 0.448 138 K N 4.810 125.281 120.400 0.117 0.000 2.263 138 K HA 0.432 4.756 4.320 0.007 0.000 0.282 138 K C -1.392 175.264 176.600 0.093 0.000 1.089 138 K CA -0.282 56.062 56.287 0.094 0.000 0.907 138 K CB 0.363 32.908 32.500 0.076 0.000 1.148 138 K HN 0.635 nan 8.250 nan 0.000 0.470 139 L N 5.111 126.395 121.223 0.101 0.000 2.325 139 L HA 0.500 4.845 4.340 0.007 0.000 0.279 139 L C 0.037 176.968 176.870 0.100 0.000 1.054 139 L CA -0.670 54.243 54.840 0.121 0.000 0.804 139 L CB 1.455 43.595 42.059 0.135 0.000 1.200 139 L HN 0.638 nan 8.230 nan 0.000 0.436 140 M N 2.779 122.437 119.600 0.096 0.000 2.393 140 M HA 0.738 5.222 4.480 0.007 0.000 0.316 140 M C -1.294 175.071 176.300 0.108 0.000 1.087 140 M CA -0.387 54.957 55.300 0.073 0.000 0.937 140 M CB 2.082 34.676 32.600 -0.010 0.000 1.668 140 M HN 0.697 nan 8.290 nan 0.000 0.438 141 A N 3.039 125.921 122.820 0.105 0.000 2.342 141 A HA 0.862 5.186 4.320 0.007 0.000 0.323 141 A C -1.158 176.462 177.584 0.059 0.000 1.125 141 A CA -0.536 51.563 52.037 0.103 0.000 0.785 141 A CB 1.436 20.500 19.000 0.107 0.000 1.221 141 A HN 0.773 nan 8.150 nan 0.000 0.463 142 S N 2.488 118.258 115.700 0.117 0.000 2.547 142 S HA 0.740 5.214 4.470 0.007 0.000 0.281 142 S C -3.067 171.677 174.600 0.239 0.000 1.118 142 S CA -0.935 57.324 58.200 0.098 0.000 0.947 142 S CB 2.158 65.365 63.200 0.011 0.000 1.053 142 S HN 0.549 nan 8.310 nan 0.000 0.482 143 P HA 0.354 nan 4.420 nan 0.000 0.290 143 P C -0.008 177.475 177.300 0.305 0.000 1.275 143 P CA -0.635 62.658 63.100 0.322 0.000 0.841 143 P CB 0.846 32.795 31.700 0.415 0.000 1.042 144 W N 0.629 121.950 121.300 0.036 0.000 2.762 144 W HA 0.189 4.853 4.660 0.006 0.000 0.265 144 W C 0.303 176.803 176.519 -0.031 0.000 1.263 144 W CA 0.326 57.683 57.345 0.021 0.000 1.411 144 W CB 0.678 30.178 29.460 0.066 0.000 1.065 144 W HN 0.295 nan 8.180 nan 0.000 0.609 145 S N -0.966 114.816 115.700 0.138 0.000 2.556 145 S HA 0.355 4.829 4.470 0.007 0.000 0.280 145 S C -2.855 171.508 174.600 -0.395 0.000 1.141 145 S CA -0.979 57.150 58.200 -0.118 0.000 0.883 145 S CB 1.541 64.683 63.200 -0.097 0.000 1.103 145 S HN -0.367 nan 8.310 nan 0.000 0.453 146 P HA 0.409 nan 4.420 nan 0.000 0.275 146 P C -2.695 174.131 177.300 -0.789 0.000 1.266 146 P CA -1.189 60.972 63.100 -1.564 0.000 0.793 146 P CB -0.187 30.460 31.700 -1.755 0.000 1.074 147 P HA -0.023 nan 4.420 nan 0.000 0.269 147 P C 0.375 177.457 177.300 -0.364 0.000 1.215 147 P CA 0.362 63.257 63.100 -0.341 0.000 0.780 147 P CB 0.190 31.783 31.700 -0.178 0.000 0.898 148 A N 3.206 125.940 122.820 -0.144 0.000 1.892 148 A HA -0.237 4.087 4.320 0.007 0.000 0.218 148 A C 1.775 179.299 177.584 -0.099 0.000 1.188 148 A CA 2.164 54.136 52.037 -0.107 0.000 0.631 148 A CB -1.890 17.101 19.000 -0.014 0.000 0.822 148 A HN 0.731 nan 8.150 nan 0.000 0.447 149 F N -1.309 118.586 119.950 -0.092 0.000 2.494 149 F HA 0.060 4.591 4.527 0.007 0.000 0.298 149 F C 1.657 177.410 175.800 -0.078 0.000 1.106 149 F CA 1.080 59.039 58.000 -0.068 0.000 1.452 149 F CB -0.557 38.421 39.000 -0.038 0.000 1.085 149 F HN 0.102 nan 8.300 nan 0.000 0.569 150 M N 0.270 119.363 119.600 -0.844 0.000 2.495 150 M HA 0.159 4.643 4.480 0.007 0.000 0.237 150 M C -0.116 175.938 176.300 -0.411 0.000 1.131 150 M CA 0.475 55.370 55.300 -0.676 0.000 1.032 150 M CB 0.026 32.132 32.600 -0.823 0.000 1.513 150 M HN -0.003 nan 8.290 nan 0.000 0.488 151 K N 0.044 120.245 120.400 -0.331 0.000 2.208 151 K HA 0.273 4.597 4.320 0.007 0.000 0.247 151 K C 1.159 177.658 176.600 -0.170 0.000 0.953 151 K CA -0.282 55.845 56.287 -0.267 0.000 0.837 151 K CB 1.385 33.718 32.500 -0.279 0.000 1.131 151 K HN 0.024 nan 8.250 nan 0.000 0.431 152 T N -2.110 112.350 114.554 -0.156 0.000 3.007 152 T HA -0.135 4.219 4.350 0.007 0.000 0.270 152 T C 1.027 175.673 174.700 -0.090 0.000 1.107 152 T CA 1.225 63.261 62.100 -0.108 0.000 1.118 152 T CB -0.304 68.501 68.868 -0.105 0.000 0.889 152 T HN 0.666 nan 8.240 nan 0.000 0.506 153 N N 0.619 119.257 118.700 -0.104 0.000 2.205 153 N HA 0.038 4.782 4.740 0.007 0.000 0.201 153 N C 0.377 175.845 175.510 -0.071 0.000 1.128 153 N CA 0.152 53.153 53.050 -0.083 0.000 0.867 153 N CB -0.699 37.733 38.487 -0.091 0.000 0.996 153 N HN 0.333 nan 8.380 nan 0.000 0.503 154 N N 0.979 119.633 118.700 -0.076 0.000 2.716 154 N HA -0.229 4.515 4.740 0.007 0.000 0.250 154 N C -1.697 173.783 175.510 -0.050 0.000 1.033 154 N CA 1.076 54.096 53.050 -0.051 0.000 0.727 154 N CB -1.024 37.453 38.487 -0.016 0.000 0.950 154 N HN 0.592 nan 8.380 nan 0.000 0.541 155 D N -0.728 119.625 120.400 -0.078 0.000 2.977 155 D HA 0.238 4.882 4.640 0.007 0.000 0.220 155 D C 0.996 177.241 176.300 -0.093 0.000 1.267 155 D CA -0.511 53.449 54.000 -0.067 0.000 0.884 155 D CB 0.917 41.685 40.800 -0.053 0.000 1.667 155 D HN 0.090 nan 8.370 nan 0.000 0.536 156 M N 1.440 120.991 119.600 -0.081 0.000 2.229 156 M HA -0.049 4.435 4.480 0.007 0.000 0.264 156 M C 0.410 176.684 176.300 -0.043 0.000 1.063 156 M CA 1.071 56.316 55.300 -0.091 0.000 1.114 156 M CB -0.181 32.367 32.600 -0.086 0.000 1.387 156 M HN 0.269 nan 8.290 nan 0.000 0.420 157 N N -0.684 118.008 118.700 -0.014 0.000 2.458 157 N HA 0.447 5.191 4.740 0.007 0.000 0.271 157 N C 0.566 176.042 175.510 -0.058 0.000 1.210 157 N CA 0.225 53.279 53.050 0.006 0.000 0.978 157 N CB 0.692 39.215 38.487 0.061 0.000 1.206 157 N HN 0.209 nan 8.380 nan 0.000 0.536 158 G N -0.677 108.066 108.800 -0.095 0.000 2.176 158 G HA2 0.025 3.989 3.960 0.007 0.000 0.252 158 G HA3 0.025 3.989 3.960 0.007 0.000 0.252 158 G C 0.735 175.555 174.900 -0.133 0.000 1.024 158 G CA 0.698 45.727 45.100 -0.119 0.000 0.755 158 G HN 1.237 nan 8.290 nan 0.000 0.507 159 G N -0.867 107.841 108.800 -0.153 0.000 2.514 159 G HA2 0.422 4.387 3.960 0.007 0.000 0.265 159 G HA3 0.422 4.387 3.960 0.007 0.000 0.265 159 G C 1.306 176.111 174.900 -0.158 0.000 1.150 159 G CA 1.655 46.660 45.100 -0.159 0.000 0.959 159 G HN 2.838 nan 8.290 nan 0.000 0.556 160 G N -0.872 107.837 108.800 -0.152 0.000 2.796 160 G HA2 0.432 4.396 3.960 0.007 0.000 0.571 160 G HA3 0.432 4.396 3.960 0.007 0.000 0.571 160 G C -0.283 174.489 174.900 -0.214 0.000 1.370 160 G CA 1.042 46.045 45.100 -0.161 0.000 0.856 160 G HN 2.285 nan 8.290 nan 0.000 0.538 161 K N -1.210 119.046 120.400 -0.240 0.000 2.509 161 K HA 0.735 5.059 4.320 0.007 0.000 0.266 161 K C -0.740 175.637 176.600 -0.372 0.000 0.987 161 K CA -1.206 54.873 56.287 -0.345 0.000 0.868 161 K CB 2.386 34.707 32.500 -0.299 0.000 1.421 161 K HN 1.118 nan 8.250 nan 0.000 0.444 162 L N 2.124 123.026 121.223 -0.535 0.000 2.513 162 L HA 0.136 4.480 4.340 0.007 0.000 0.272 162 L C 0.122 176.897 176.870 -0.159 0.000 1.187 162 L CA 0.474 55.045 54.840 -0.447 0.000 0.895 162 L CB 0.056 41.717 42.059 -0.663 0.000 1.147 162 L HN 0.513 nan 8.230 nan 0.000 0.483 163 R N 3.244 123.667 120.500 -0.129 0.000 2.570 163 R HA -0.035 4.309 4.340 0.007 0.000 0.277 163 R C 1.088 177.436 176.300 0.080 0.000 1.039 163 R CA -0.267 55.809 56.100 -0.040 0.000 1.065 163 R CB 0.477 30.742 30.300 -0.058 0.000 0.964 163 R HN 0.577 nan 8.270 nan 0.000 0.428 164 R N 2.540 123.040 120.500 -0.001 0.000 2.105 164 R HA -0.164 4.180 4.340 0.007 0.000 0.239 164 R C 1.538 177.792 176.300 -0.076 0.000 1.135 164 R CA 1.940 57.935 56.100 -0.175 0.000 0.967 164 R CB -0.060 30.102 30.300 -0.230 0.000 0.861 164 R HN 0.683 nan 8.270 nan 0.000 0.442 165 E N -1.168 119.033 120.200 0.001 0.000 2.516 165 E HA -0.087 4.267 4.350 0.007 0.000 0.199 165 E C 0.500 177.160 176.600 0.101 0.000 1.069 165 E CA 0.649 57.076 56.400 0.045 0.000 0.876 165 E CB -0.378 29.346 29.700 0.040 0.000 0.843 165 E HN 0.329 nan 8.360 nan 0.000 0.530 166 C N 0.309 119.689 119.300 0.133 0.000 3.183 166 C HA 0.256 4.720 4.460 0.007 0.000 0.285 166 C C 1.519 176.654 174.990 0.242 0.000 1.313 166 C CA -0.682 58.420 59.018 0.141 0.000 1.711 166 C CB -1.411 26.331 27.740 0.003 0.000 2.135 166 C HN 0.289 nan 8.230 nan 0.000 0.651 167 Y N 2.249 122.533 120.300 -0.026 0.000 2.097 167 Y HA -0.213 4.341 4.550 0.006 0.000 0.282 167 Y C 2.665 178.570 175.900 0.008 0.000 1.152 167 Y CA 1.833 59.879 58.100 -0.089 0.000 1.136 167 Y CB -1.062 37.000 38.460 -0.662 0.000 0.975 167 Y HN 0.327 nan 8.280 nan 0.000 0.498 168 A N -0.055 122.897 122.820 0.220 0.000 1.908 168 A HA -0.199 4.125 4.320 0.007 0.000 0.218 168 A C 2.048 179.806 177.584 0.289 0.000 1.181 168 A CA 2.063 54.313 52.037 0.356 0.000 0.627 168 A CB -0.750 18.467 19.000 0.362 0.000 0.818 168 A HN 0.422 nan 8.150 nan 0.000 0.445 169 D N -1.451 119.114 120.400 0.275 0.000 2.117 169 D HA -0.162 4.483 4.640 0.007 0.000 0.198 169 D C 1.751 178.267 176.300 0.361 0.000 0.982 169 D CA 0.960 55.128 54.000 0.279 0.000 0.828 169 D CB -0.426 40.527 40.800 0.255 0.000 0.967 169 D HN 0.806 nan 8.370 nan 0.000 0.464 170 W N 1.774 123.156 121.300 0.138 0.000 2.358 170 W HA -0.163 4.501 4.660 0.007 0.000 0.303 170 W C 2.185 178.874 176.519 0.283 0.000 1.208 170 W CA 1.199 58.627 57.345 0.138 0.000 1.274 170 W CB 0.152 29.617 29.460 0.008 0.000 1.138 170 W HN -0.062 nan 8.180 nan 0.000 0.515 171 A N 0.731 123.735 122.820 0.307 0.000 1.902 171 A HA -0.255 4.069 4.320 0.007 0.000 0.217 171 A C 1.605 179.201 177.584 0.020 0.000 1.181 171 A CA 2.111 54.173 52.037 0.043 0.000 0.623 171 A CB -1.064 17.907 19.000 -0.048 0.000 0.818 171 A HN 0.266 nan 8.150 nan 0.000 0.443 172 D N 0.041 120.513 120.400 0.120 0.000 2.117 172 D HA -0.111 4.534 4.640 0.007 0.000 0.197 172 D C 1.879 178.261 176.300 0.136 0.000 0.987 172 D CA 1.100 55.174 54.000 0.124 0.000 0.829 172 D CB -0.332 40.565 40.800 0.161 0.000 0.961 172 D HN 0.531 nan 8.370 nan 0.000 0.460 173 I N 0.828 121.502 120.570 0.173 0.000 2.226 173 I HA -0.239 3.935 4.170 0.007 0.000 0.245 173 I C 2.414 178.618 176.117 0.145 0.000 1.100 173 I CA 0.756 62.199 61.300 0.239 0.000 1.374 173 I CB -0.153 38.083 38.000 0.394 0.000 1.057 173 I HN -0.039 nan 8.210 nan 0.000 0.413 174 I N 0.451 120.946 120.570 -0.125 0.000 2.226 174 I HA -0.298 3.876 4.170 0.007 0.000 0.245 174 I C 2.405 178.560 176.117 0.063 0.000 1.100 174 I CA 1.169 62.383 61.300 -0.144 0.000 1.374 174 I CB -0.253 37.540 38.000 -0.345 0.000 1.057 174 I HN 0.183 nan 8.210 nan 0.000 0.413 175 I N 0.877 121.474 120.570 0.046 0.000 2.226 175 I HA -0.268 3.906 4.170 0.007 0.000 0.245 175 I C 2.081 178.257 176.117 0.098 0.000 1.100 175 I CA 1.800 63.137 61.300 0.063 0.000 1.374 175 I CB -1.546 36.480 38.000 0.044 0.000 1.057 175 I HN 0.371 nan 8.210 nan 0.000 0.413 176 N N -0.004 118.787 118.700 0.152 0.000 2.166 176 N HA -0.263 4.481 4.740 0.007 0.000 0.186 176 N C 2.044 177.643 175.510 0.149 0.000 1.019 176 N CA 1.109 54.269 53.050 0.182 0.000 0.856 176 N CB -0.331 38.332 38.487 0.293 0.000 0.993 176 N HN 0.356 nan 8.380 nan 0.000 0.426 177 Y N 2.007 122.366 120.300 0.099 0.000 2.128 177 Y HA -0.161 4.394 4.550 0.007 0.000 0.284 177 Y C 1.956 177.775 175.900 -0.135 0.000 1.154 177 Y CA 1.338 59.414 58.100 -0.040 0.000 1.149 177 Y CB -0.382 38.131 38.460 0.088 0.000 0.976 177 Y HN -0.019 nan 8.280 nan 0.000 0.505 178 L N -0.238 120.984 121.223 -0.001 0.000 2.046 178 L HA -0.251 4.093 4.340 0.007 0.000 0.208 178 L C 2.490 179.287 176.870 -0.122 0.000 1.077 178 L CA 1.360 56.141 54.840 -0.098 0.000 0.747 178 L CB -0.645 41.435 42.059 0.035 0.000 0.896 178 L HN 0.328 nan 8.230 nan 0.000 0.432 179 L N -0.488 120.681 121.223 -0.090 0.000 2.093 179 L HA -0.185 4.159 4.340 0.007 0.000 0.208 179 L C 2.630 179.399 176.870 -0.168 0.000 1.085 179 L CA 0.896 55.679 54.840 -0.096 0.000 0.755 179 L CB -0.406 41.622 42.059 -0.051 0.000 0.904 179 L HN 0.271 nan 8.230 nan 0.000 0.435 180 E N 0.279 120.305 120.200 -0.290 0.000 2.031 180 E HA -0.261 4.093 4.350 0.007 0.000 0.193 180 E C 2.082 178.541 176.600 -0.235 0.000 0.994 180 E CA 1.810 57.950 56.400 -0.434 0.000 0.800 180 E CB -0.515 28.471 29.700 -1.191 0.000 0.752 180 E HN 0.461 nan 8.360 nan 0.000 0.447 181 Y N 0.220 120.227 120.300 -0.488 0.000 2.224 181 Y HA -0.106 4.448 4.550 0.007 0.000 0.289 181 Y C 2.673 178.452 175.900 -0.201 0.000 1.146 181 Y CA 1.438 59.329 58.100 -0.350 0.000 1.182 181 Y CB -0.119 38.042 38.460 -0.498 0.000 0.983 181 Y HN 0.053 nan 8.280 nan 0.000 0.524 182 R N 1.008 121.471 120.500 -0.061 0.000 2.081 182 R HA -0.159 4.185 4.340 0.007 0.000 0.235 182 R C 1.989 178.217 176.300 -0.120 0.000 1.131 182 R CA 1.394 57.451 56.100 -0.073 0.000 0.960 182 R CB -0.191 30.068 30.300 -0.068 0.000 0.856 182 R HN 0.265 nan 8.270 nan 0.000 0.436 183 R N -0.764 119.627 120.500 -0.183 0.000 2.285 183 R HA -0.066 4.278 4.340 0.007 0.000 0.213 183 R C 0.753 176.802 176.300 -0.419 0.000 1.068 183 R CA 0.687 56.616 56.100 -0.286 0.000 1.004 183 R CB -0.037 30.057 30.300 -0.343 0.000 0.873 183 R HN 0.428 nan 8.270 nan 0.000 0.467 184 H N -0.966 117.980 119.070 -0.207 0.000 2.487 184 H HA 0.159 4.719 4.556 0.007 0.000 0.290 184 H C 0.940 176.153 175.328 -0.191 0.000 1.081 184 H CA 0.529 56.443 56.048 -0.225 0.000 1.116 184 H CB 1.025 30.584 29.762 -0.339 0.000 1.560 184 H HN 0.384 nan 8.280 nan 0.000 0.548 185 G N 1.695 110.446 108.800 -0.083 0.000 2.160 185 G HA2 -0.272 3.693 3.960 0.007 0.000 0.251 185 G HA3 -0.272 3.693 3.960 0.007 0.000 0.251 185 G C 0.138 174.995 174.900 -0.071 0.000 1.008 185 G CA 0.163 45.218 45.100 -0.076 0.000 0.724 185 G HN 0.390 nan 8.290 nan 0.000 0.514 186 I N 1.042 121.577 120.570 -0.059 0.000 2.382 186 I HA 0.292 4.466 4.170 0.007 0.000 0.285 186 I C -0.559 175.564 176.117 0.010 0.000 1.007 186 I CA -0.901 60.381 61.300 -0.030 0.000 1.142 186 I CB 1.260 39.249 38.000 -0.017 0.000 1.289 186 I HN -0.042 nan 8.210 nan 0.000 0.453 187 N N 6.013 124.717 118.700 0.006 0.000 2.419 187 N HA 0.379 5.123 4.740 0.007 0.000 0.277 187 N C -0.627 174.906 175.510 0.037 0.000 1.006 187 N CA -0.392 52.667 53.050 0.015 0.000 0.923 187 N CB 2.777 41.270 38.487 0.011 0.000 1.140 187 N HN 0.178 nan 8.380 nan 0.000 0.488 188 V N 2.536 122.473 119.914 0.038 0.000 2.439 188 V HA 0.182 4.306 4.120 0.007 0.000 0.282 188 V C 1.052 177.182 176.094 0.060 0.000 1.039 188 V CA -0.252 62.083 62.300 0.059 0.000 0.913 188 V CB 1.674 33.536 31.823 0.066 0.000 0.983 188 V HN 0.630 nan 8.190 nan 0.000 0.460 189 Q N 2.638 122.482 119.800 0.073 0.000 2.280 189 Q HA 0.522 4.866 4.340 0.007 0.000 0.228 189 Q C 0.302 176.358 176.000 0.093 0.000 0.857 189 Q CA 0.294 56.141 55.803 0.073 0.000 0.939 189 Q CB 1.542 30.325 28.738 0.075 0.000 1.114 189 Q HN 0.850 nan 8.270 nan 0.000 0.514 190 A N 0.770 123.655 122.820 0.109 0.000 2.587 190 A HA 0.794 5.118 4.320 0.007 0.000 0.293 190 A C -1.627 176.037 177.584 0.133 0.000 1.087 190 A CA -0.553 51.577 52.037 0.156 0.000 0.692 190 A CB 1.367 20.505 19.000 0.230 0.000 1.291 190 A HN 0.144 nan 8.150 nan 0.000 0.407 191 L N 0.555 121.874 121.223 0.160 0.000 2.415 191 L HA 0.764 5.108 4.340 0.007 0.000 0.256 191 L C 0.063 177.020 176.870 0.145 0.000 1.010 191 L CA -0.708 54.197 54.840 0.109 0.000 0.826 191 L CB 2.633 44.730 42.059 0.064 0.000 1.405 191 L HN 0.914 nan 8.230 nan 0.000 0.410 192 S N -0.683 115.058 115.700 0.069 0.000 2.542 192 S HA 0.515 4.989 4.470 0.007 0.000 0.293 192 S C 0.370 174.968 174.600 -0.004 0.000 1.089 192 S CA -0.753 57.477 58.200 0.050 0.000 0.961 192 S CB 2.003 65.182 63.200 -0.035 0.000 1.062 192 S HN 0.268 nan 8.310 nan 0.000 0.483 193 V N 0.709 120.609 119.914 -0.023 0.000 2.427 193 V HA 0.056 4.180 4.120 0.007 0.000 0.248 193 V C 0.787 176.750 176.094 -0.219 0.000 1.051 193 V CA 2.087 64.343 62.300 -0.074 0.000 1.048 193 V CB -0.928 30.823 31.823 -0.120 0.000 0.666 193 V HN 0.972 nan 8.190 nan 0.000 0.456 194 Q N -0.614 119.026 119.800 -0.266 0.000 2.468 194 Q HA 0.274 4.618 4.340 0.007 0.000 0.263 194 Q C -0.950 174.821 176.000 -0.382 0.000 0.979 194 Q CA -0.455 55.176 55.803 -0.285 0.000 0.932 194 Q CB 0.959 29.485 28.738 -0.354 0.000 1.462 194 Q HN 0.306 nan 8.270 nan 0.000 0.403 195 N N 2.612 121.008 118.700 -0.505 0.000 2.452 195 N HA 0.140 4.884 4.740 0.007 0.000 0.266 195 N C -0.967 174.160 175.510 -0.637 0.000 1.175 195 N CA 0.469 53.067 53.050 -0.753 0.000 0.945 195 N CB 0.403 37.969 38.487 -1.535 0.000 1.063 195 N HN 0.679 nan 8.380 nan 0.000 0.472 196 E N 1.818 121.614 120.200 -0.673 0.000 2.222 196 E HA -0.176 4.178 4.350 0.007 0.000 0.189 196 E C -1.727 174.439 176.600 -0.723 0.000 1.415 196 E CA 0.204 56.106 56.400 -0.830 0.000 0.689 196 E CB -0.676 28.664 29.700 -0.600 0.000 1.107 196 E HN 0.708 nan 8.360 nan 0.000 0.350 197 P HA -0.143 nan 4.420 nan 0.000 0.234 197 P C 0.891 178.031 177.300 -0.266 0.000 1.162 197 P CA 1.426 64.342 63.100 -0.306 0.000 0.759 197 P CB 0.076 31.665 31.700 -0.186 0.000 0.813 198 V N -5.178 114.431 119.914 -0.510 0.000 3.380 198 V HA 0.674 4.798 4.120 0.007 0.000 0.307 198 V C 0.550 176.448 176.094 -0.326 0.000 1.434 198 V CA -0.297 61.819 62.300 -0.306 0.000 1.075 198 V CB -0.147 31.550 31.823 -0.210 0.000 0.954 198 V HN 0.034 nan 8.190 nan 0.000 0.444 199 A N 0.533 123.094 122.820 -0.432 0.000 2.304 199 A HA 0.814 5.139 4.320 0.007 0.000 0.314 199 A C -0.502 176.916 177.584 -0.277 0.000 1.187 199 A CA -0.506 51.334 52.037 -0.328 0.000 0.810 199 A CB 1.643 20.425 19.000 -0.363 0.000 1.183 199 A HN 0.307 nan 8.150 nan 0.000 0.487 200 V N 3.904 123.680 119.914 -0.231 0.000 2.498 200 V HA 0.363 4.487 4.120 0.007 0.000 0.279 200 V C 0.022 175.914 176.094 -0.336 0.000 1.048 200 V CA -0.254 61.901 62.300 -0.240 0.000 0.967 200 V CB 1.028 32.742 31.823 -0.181 0.000 0.988 200 V HN 0.846 nan 8.190 nan 0.000 0.473 201 K N 1.920 122.055 120.400 -0.440 0.000 2.395 201 K HA 0.425 4.749 4.320 0.007 0.000 0.247 201 K C 1.015 177.263 176.600 -0.587 0.000 0.973 201 K CA -0.354 55.470 56.287 -0.771 0.000 0.828 201 K CB 1.860 33.531 32.500 -1.383 0.000 1.272 201 K HN 0.739 nan 8.250 nan 0.000 0.439 202 T N -2.840 111.352 114.554 -0.603 0.000 3.072 202 T HA -0.010 4.344 4.350 0.007 0.000 0.266 202 T C 0.809 175.481 174.700 -0.047 0.000 1.127 202 T CA 0.404 62.368 62.100 -0.227 0.000 1.107 202 T CB -0.292 68.518 68.868 -0.098 0.000 0.910 202 T HN 0.587 nan 8.240 nan 0.000 0.513 203 W N 1.217 122.504 121.300 -0.022 0.000 2.848 203 W HA 0.671 5.336 4.660 0.009 0.000 0.396 203 W C -1.169 175.389 176.519 0.066 0.000 1.553 203 W CA -1.640 55.710 57.345 0.007 0.000 1.488 203 W CB -0.268 29.108 29.460 -0.139 0.000 1.732 203 W HN -0.224 nan 8.180 nan 0.000 0.681 204 D N 1.722 122.436 120.400 0.523 0.000 2.570 204 D HA 0.292 4.937 4.640 0.007 0.000 0.243 204 D C -0.124 176.375 176.300 0.333 0.000 1.171 204 D CA 1.181 55.396 54.000 0.357 0.000 0.879 204 D CB 0.161 41.173 40.800 0.355 0.000 1.143 204 D HN 0.629 nan 8.370 nan 0.000 0.511 205 S N 0.965 116.712 115.700 0.079 0.000 2.587 205 S HA 0.685 5.159 4.470 0.007 0.000 0.269 205 S C -1.312 173.219 174.600 -0.115 0.000 1.154 205 S CA -1.093 57.080 58.200 -0.044 0.000 0.824 205 S CB 1.830 64.933 63.200 -0.163 0.000 1.118 205 S HN 0.645 nan 8.310 nan 0.000 0.462 206 C N 1.903 121.117 119.300 -0.144 0.000 3.046 206 C HA 0.566 5.030 4.460 0.007 0.000 0.388 206 C C -1.519 173.388 174.990 -0.138 0.000 1.041 206 C CA -0.562 58.348 59.018 -0.180 0.000 1.241 206 C CB -0.081 27.534 27.740 -0.207 0.000 1.638 206 C HN 0.979 nan 8.230 nan 0.000 0.539 207 L N 5.097 126.206 121.223 -0.190 0.000 2.334 207 L HA 0.599 4.943 4.340 0.007 0.000 0.277 207 L C -0.922 175.870 176.870 -0.130 0.000 1.075 207 L CA -0.304 54.469 54.840 -0.111 0.000 0.804 207 L CB 0.909 42.903 42.059 -0.109 0.000 1.174 207 L HN 0.634 nan 8.230 nan 0.000 0.438 208 Y N 0.034 120.322 120.300 -0.021 0.000 2.470 208 Y HA 0.266 4.820 4.550 0.006 0.000 0.341 208 Y C 0.332 176.356 175.900 0.206 0.000 1.021 208 Y CA -0.817 57.322 58.100 0.064 0.000 1.025 208 Y CB 2.369 40.866 38.460 0.062 0.000 1.266 208 Y HN 0.646 nan 8.280 nan 0.000 0.448 209 S N 0.436 116.325 115.700 0.314 0.000 2.645 209 S HA 0.181 4.655 4.470 0.007 0.000 0.266 209 S C 0.936 175.627 174.600 0.152 0.000 1.258 209 S CA -0.387 57.948 58.200 0.225 0.000 0.990 209 S CB 1.437 64.690 63.200 0.089 0.000 0.967 209 S HN 0.679 nan 8.310 nan 0.000 0.556 210 V N 1.030 120.745 119.914 -0.331 0.000 2.490 210 V HA -0.123 4.001 4.120 0.007 0.000 0.250 210 V C 2.241 178.181 176.094 -0.256 0.000 1.061 210 V CA 2.370 64.230 62.300 -0.733 0.000 1.064 210 V CB -1.167 29.776 31.823 -1.466 0.000 0.670 210 V HN 0.922 nan 8.190 nan 0.000 0.461 211 E N 0.330 120.443 120.200 -0.145 0.000 2.077 211 E HA -0.204 4.150 4.350 0.007 0.000 0.193 211 E C 2.147 178.804 176.600 0.096 0.000 0.989 211 E CA 1.867 58.244 56.400 -0.038 0.000 0.800 211 E CB -0.254 29.433 29.700 -0.021 0.000 0.746 211 E HN 0.746 nan 8.360 nan 0.000 0.452 212 E N 0.400 120.711 120.200 0.184 0.000 2.047 212 E HA -0.199 4.155 4.350 0.007 0.000 0.191 212 E C 2.126 178.992 176.600 0.443 0.000 0.987 212 E CA 1.044 57.670 56.400 0.378 0.000 0.799 212 E CB -0.065 29.886 29.700 0.418 0.000 0.752 212 E HN 0.301 nan 8.360 nan 0.000 0.449 213 E N 0.464 120.859 120.200 0.326 0.000 2.058 213 E HA -0.206 4.148 4.350 0.007 0.000 0.194 213 E C 2.147 178.841 176.600 0.157 0.000 0.997 213 E CA 2.019 58.494 56.400 0.125 0.000 0.801 213 E CB 0.003 29.810 29.700 0.179 0.000 0.746 213 E HN 0.334 nan 8.360 nan 0.000 0.450 214 T N -1.395 113.230 114.554 0.117 0.000 2.821 214 T HA 0.050 4.404 4.350 0.007 0.000 0.267 214 T C 2.017 176.794 174.700 0.129 0.000 1.046 214 T CA 1.079 63.216 62.100 0.061 0.000 1.139 214 T CB -0.284 68.549 68.868 -0.060 0.000 0.871 214 T HN 0.236 nan 8.240 nan 0.000 0.454 215 A N 1.004 123.950 122.820 0.211 0.000 1.902 215 A HA 0.103 4.427 4.320 0.007 0.000 0.217 215 A C 2.030 179.873 177.584 0.431 0.000 1.181 215 A CA 1.341 53.550 52.037 0.286 0.000 0.623 215 A CB -1.177 18.026 19.000 0.338 0.000 0.818 215 A HN 0.495 nan 8.150 nan 0.000 0.443 216 F N 1.020 121.170 119.950 0.333 0.000 2.126 216 F HA -0.109 4.423 4.527 0.008 0.000 0.299 216 F C 2.508 178.430 175.800 0.203 0.000 1.096 216 F CA 1.165 59.336 58.000 0.286 0.000 1.255 216 F CB -0.451 38.562 39.000 0.022 0.000 0.997 216 F HN 0.254 nan 8.300 nan 0.000 0.479 217 A N -0.405 122.504 122.820 0.148 0.000 1.855 217 A HA -0.109 4.215 4.320 0.007 0.000 0.215 217 A C 2.268 179.834 177.584 -0.031 0.000 1.191 217 A CA 2.161 54.205 52.037 0.011 0.000 0.613 217 A CB -1.278 17.753 19.000 0.052 0.000 0.829 217 A HN 0.246 nan 8.150 nan 0.000 0.442 218 V N -0.474 119.450 119.914 0.016 0.000 2.446 218 V HA -0.191 3.933 4.120 0.007 0.000 0.244 218 V C 2.445 178.516 176.094 -0.039 0.000 1.039 218 V CA 1.949 64.243 62.300 -0.009 0.000 1.045 218 V CB -0.786 31.041 31.823 0.006 0.000 0.681 218 V HN 0.614 nan 8.190 nan 0.000 0.459 219 Q N -1.887 117.905 119.800 -0.013 0.000 2.354 219 Q HA 0.010 4.354 4.340 0.007 0.000 0.203 219 Q C 1.664 177.404 176.000 -0.434 0.000 0.933 219 Q CA 1.223 56.920 55.803 -0.177 0.000 0.901 219 Q CB 0.205 28.861 28.738 -0.137 0.000 1.007 219 Q HN 0.747 nan 8.270 nan 0.000 0.495 220 Y N -1.322 118.892 120.300 -0.143 0.000 2.673 220 Y HA 0.115 4.669 4.550 0.007 0.000 0.278 220 Y C 1.717 177.428 175.900 -0.315 0.000 1.127 220 Y CA -0.124 57.838 58.100 -0.229 0.000 1.261 220 Y CB 0.123 38.391 38.460 -0.320 0.000 1.412 220 Y HN -0.100 nan 8.280 nan 0.000 0.496 221 L N -0.323 120.720 121.223 -0.300 0.000 2.005 221 L HA -0.172 4.172 4.340 0.007 0.000 0.207 221 L C 2.535 179.327 176.870 -0.130 0.000 1.072 221 L CA 1.112 55.798 54.840 -0.256 0.000 0.744 221 L CB -0.359 41.533 42.059 -0.279 0.000 0.895 221 L HN 0.122 nan 8.230 nan 0.000 0.433 222 R N 0.059 120.495 120.500 -0.107 0.000 2.094 222 R HA -0.168 4.176 4.340 0.007 0.000 0.239 222 R C 0.056 176.318 176.300 -0.063 0.000 1.137 222 R CA 1.809 57.867 56.100 -0.071 0.000 0.943 222 R CB -2.166 28.099 30.300 -0.059 0.000 0.850 222 R HN 0.314 nan 8.270 nan 0.000 0.433 223 P HA -0.110 nan 4.420 nan 0.000 0.215 223 P C 1.175 178.449 177.300 -0.045 0.000 1.157 223 P CA 1.500 64.562 63.100 -0.063 0.000 0.868 223 P CB -0.139 31.509 31.700 -0.087 0.000 0.788 224 R N -0.851 119.622 120.500 -0.046 0.000 2.092 224 R HA -0.035 4.309 4.340 0.007 0.000 0.231 224 R C 2.370 178.657 176.300 -0.022 0.000 1.119 224 R CA 1.054 57.139 56.100 -0.025 0.000 0.970 224 R CB -1.012 29.276 30.300 -0.020 0.000 0.864 224 R HN 0.231 nan 8.270 nan 0.000 0.440 225 L N 0.091 121.295 121.223 -0.032 0.000 2.093 225 L HA -0.129 4.215 4.340 0.007 0.000 0.208 225 L C 2.675 179.535 176.870 -0.017 0.000 1.085 225 L CA 1.157 55.983 54.840 -0.022 0.000 0.755 225 L CB -0.549 41.494 42.059 -0.027 0.000 0.904 225 L HN 0.238 nan 8.230 nan 0.000 0.435 226 A N 0.185 122.992 122.820 -0.021 0.000 1.902 226 A HA -0.195 4.129 4.320 0.007 0.000 0.217 226 A C 2.331 179.908 177.584 -0.013 0.000 1.181 226 A CA 1.412 53.439 52.037 -0.017 0.000 0.623 226 A CB -0.470 18.518 19.000 -0.021 0.000 0.818 226 A HN 0.328 nan 8.150 nan 0.000 0.443 227 R N -0.709 119.784 120.500 -0.012 0.000 2.280 227 R HA -0.015 4.329 4.340 0.007 0.000 0.207 227 R C 1.049 177.347 176.300 -0.004 0.000 1.043 227 R CA 0.835 56.931 56.100 -0.007 0.000 1.006 227 R CB 0.031 30.328 30.300 -0.005 0.000 0.885 227 R HN 0.497 nan 8.270 nan 0.000 0.467 228 Q N -0.804 118.993 119.800 -0.005 0.000 2.247 228 Q HA 0.141 4.485 4.340 0.007 0.000 0.211 228 Q C 0.732 176.729 176.000 -0.005 0.000 0.861 228 Q CA 0.465 56.266 55.803 -0.004 0.000 0.949 228 Q CB 1.585 30.321 28.738 -0.002 0.000 1.115 228 Q HN 0.458 nan 8.270 nan 0.000 0.507 229 G N 1.733 110.530 108.800 -0.006 0.000 2.176 229 G HA2 -0.280 3.684 3.960 0.007 0.000 0.252 229 G HA3 -0.280 3.684 3.960 0.007 0.000 0.252 229 G C 0.453 175.351 174.900 -0.003 0.000 1.024 229 G CA 0.481 45.578 45.100 -0.005 0.000 0.755 229 G HN 0.340 nan 8.290 nan 0.000 0.507 230 M N 1.149 120.746 119.600 -0.004 0.000 2.771 230 M HA 0.168 4.652 4.480 0.007 0.000 0.341 230 M C 1.546 177.844 176.300 -0.004 0.000 1.226 230 M CA 0.328 55.627 55.300 -0.001 0.000 0.955 230 M CB 0.141 32.742 32.600 0.001 0.000 1.318 230 M HN 0.341 nan 8.290 nan 0.000 0.514 231 D N 0.490 120.886 120.400 -0.006 0.000 2.265 231 D HA -0.193 4.452 4.640 0.007 0.000 0.208 231 D C 0.968 177.263 176.300 -0.008 0.000 0.977 231 D CA 1.065 55.059 54.000 -0.010 0.000 0.871 231 D CB -0.105 40.689 40.800 -0.009 0.000 0.925 231 D HN 0.347 nan 8.370 nan 0.000 0.485 232 E N 0.142 120.341 120.200 -0.002 0.000 2.482 232 E HA -0.004 4.350 4.350 0.007 0.000 0.196 232 E C 0.877 177.480 176.600 0.005 0.000 1.047 232 E CA -0.251 56.150 56.400 0.001 0.000 0.869 232 E CB -0.310 29.395 29.700 0.009 0.000 0.836 232 E HN 0.341 nan 8.360 nan 0.000 0.520 233 M N 1.935 121.538 119.600 0.006 0.000 2.260 233 M HA -0.071 4.413 4.480 0.007 0.000 0.348 233 M C -0.062 176.239 176.300 0.001 0.000 1.342 233 M CA 0.604 55.913 55.300 0.015 0.000 1.040 233 M CB 0.325 32.933 32.600 0.012 0.000 1.810 233 M HN -0.175 nan 8.290 nan 0.000 0.453 234 E N 5.421 125.634 120.200 0.022 0.000 2.249 234 E HA 0.454 4.808 4.350 0.007 0.000 0.280 234 E C -0.981 175.605 176.600 -0.024 0.000 1.016 234 E CA -0.339 56.040 56.400 -0.034 0.000 0.830 234 E CB 1.160 30.871 29.700 0.017 0.000 1.081 234 E HN 0.642 nan 8.360 nan 0.000 0.395 235 I N 3.152 123.640 120.570 -0.137 0.000 2.436 235 I HA 0.293 4.467 4.170 0.007 0.000 0.289 235 I C -0.992 175.020 176.117 -0.175 0.000 1.010 235 I CA -0.753 60.513 61.300 -0.057 0.000 1.098 235 I CB 0.897 38.878 38.000 -0.031 0.000 1.266 235 I HN 0.448 nan 8.210 nan 0.000 0.434 236 Y N 5.933 126.255 120.300 0.037 0.000 2.446 236 Y HA 0.647 5.201 4.550 0.007 0.000 0.338 236 Y C 0.347 176.287 175.900 0.066 0.000 1.055 236 Y CA -0.769 57.369 58.100 0.063 0.000 1.101 236 Y CB 1.914 40.391 38.460 0.028 0.000 1.221 236 Y HN 0.390 nan 8.280 nan 0.000 0.460 237 I N -1.822 118.917 120.570 0.281 0.000 3.264 237 I HA 0.425 4.599 4.170 0.007 0.000 0.309 237 I C 0.633 176.941 176.117 0.317 0.000 1.099 237 I CA -0.693 60.760 61.300 0.256 0.000 0.989 237 I CB 2.483 40.660 38.000 0.295 0.000 1.250 237 I HN 0.933 nan 8.210 nan 0.000 0.478 238 W N 1.271 122.522 121.300 -0.083 0.000 0.996 238 W HA -0.385 4.278 4.660 0.005 0.000 0.235 238 W C 0.421 176.696 176.519 -0.406 0.000 1.226 238 W CA 1.877 58.943 57.345 -0.465 0.000 1.481 238 W CB -1.096 28.202 29.460 -0.271 0.000 1.572 238 W HN 0.938 nan 8.180 nan 0.000 0.447 239 D N 1.219 121.410 120.400 -0.349 0.000 2.689 239 D HA -0.212 4.432 4.640 0.007 0.000 0.237 239 D C -0.540 175.024 176.300 -1.226 0.000 1.148 239 D CA 2.369 55.999 54.000 -0.617 0.000 0.656 239 D CB -1.403 39.139 40.800 -0.429 0.000 1.050 239 D HN 0.549 nan 8.370 nan 0.000 0.426 240 H N -0.790 117.221 119.070 -1.765 0.000 3.038 240 H HA 0.427 4.986 4.556 0.006 0.000 0.289 240 H C -0.476 174.330 175.328 -0.870 0.000 1.510 240 H CA -0.532 54.485 56.048 -1.719 0.000 1.227 240 H CB 0.843 29.223 29.762 -2.303 0.000 1.880 240 H HN -0.137 nan 8.280 nan 0.000 0.594 241 D N 0.625 120.477 120.400 -0.913 0.000 2.378 241 D HA 0.049 4.693 4.640 0.007 0.000 0.238 241 D C 0.682 177.096 176.300 0.190 0.000 1.180 241 D CA 0.056 53.916 54.000 -0.233 0.000 0.895 241 D CB 0.893 41.510 40.800 -0.305 0.000 1.192 241 D HN 0.458 nan 8.370 nan 0.000 0.438 242 K N 0.403 120.902 120.400 0.164 0.000 2.362 242 K HA -0.101 4.223 4.320 0.007 0.000 0.200 242 K C 1.408 177.941 176.600 -0.111 0.000 1.046 242 K CA 0.733 57.059 56.287 0.065 0.000 0.952 242 K CB 0.088 32.593 32.500 0.010 0.000 0.753 242 K HN 0.489 nan 8.250 nan 0.000 0.466 243 D N -0.082 120.163 120.400 -0.260 0.000 2.219 243 D HA -0.123 4.521 4.640 0.007 0.000 0.205 243 D C 1.327 177.483 176.300 -0.240 0.000 0.970 243 D CA 1.152 54.803 54.000 -0.581 0.000 0.851 243 D CB -0.019 40.439 40.800 -0.570 0.000 0.943 243 D HN 0.215 nan 8.370 nan 0.000 0.488 244 G N 0.223 109.003 108.800 -0.034 0.000 3.575 244 G HA2 0.174 4.138 3.960 0.007 0.000 0.273 244 G HA3 0.174 4.138 3.960 0.007 0.000 0.273 244 G C 1.185 175.732 174.900 -0.588 0.000 1.053 244 G CA -0.294 44.727 45.100 -0.132 0.000 0.803 244 G HN 0.098 nan 8.290 nan 0.000 0.528 245 L N 0.647 121.593 121.223 -0.463 0.000 1.976 245 L HA -0.027 4.317 4.340 0.007 0.000 0.209 245 L C 2.840 179.511 176.870 -0.330 0.000 1.071 245 L CA 1.771 56.272 54.840 -0.564 0.000 0.746 245 L CB -0.580 41.318 42.059 -0.269 0.000 0.890 245 L HN 0.090 nan 8.230 nan 0.000 0.432 246 V N -0.088 119.726 119.914 -0.167 0.000 2.295 246 V HA -0.301 3.823 4.120 0.007 0.000 0.246 246 V C 2.317 178.384 176.094 -0.045 0.000 1.049 246 V CA 1.926 64.201 62.300 -0.041 0.000 1.024 246 V CB -0.817 30.989 31.823 -0.029 0.000 0.648 246 V HN 0.466 nan 8.190 nan 0.000 0.447 247 D N -1.035 119.309 120.400 -0.094 0.000 2.116 247 D HA -0.239 4.406 4.640 0.007 0.000 0.193 247 D C 1.872 178.154 176.300 -0.030 0.000 0.998 247 D CA 1.600 55.568 54.000 -0.053 0.000 0.836 247 D CB -0.278 40.497 40.800 -0.041 0.000 0.951 247 D HN 0.617 nan 8.370 nan 0.000 0.449 248 W N 1.617 122.710 121.300 -0.345 0.000 2.379 248 W HA -0.115 4.549 4.660 0.006 0.000 0.307 248 W C 2.332 178.753 176.519 -0.164 0.000 1.200 248 W CA 1.609 58.764 57.345 -0.317 0.000 1.297 248 W CB -0.162 28.897 29.460 -0.668 0.000 1.140 248 W HN -0.048 nan 8.180 nan 0.000 0.507 249 A N 0.325 123.213 122.820 0.113 0.000 1.940 249 A HA -0.281 4.043 4.320 0.007 0.000 0.219 249 A C 1.894 179.606 177.584 0.213 0.000 1.176 249 A CA 2.025 54.213 52.037 0.252 0.000 0.631 249 A CB -1.117 18.059 19.000 0.294 0.000 0.814 249 A HN 0.491 nan 8.150 nan 0.000 0.446 250 E N -0.220 120.043 120.200 0.105 0.000 2.058 250 E HA -0.189 4.165 4.350 0.007 0.000 0.194 250 E C 1.916 178.524 176.600 0.013 0.000 0.997 250 E CA 1.383 57.831 56.400 0.082 0.000 0.801 250 E CB -0.197 29.532 29.700 0.048 0.000 0.746 250 E HN 0.656 nan 8.360 nan 0.000 0.450 251 L N -0.025 121.144 121.223 -0.090 0.000 2.109 251 L HA -0.069 4.275 4.340 0.007 0.000 0.207 251 L C 2.605 179.340 176.870 -0.224 0.000 1.086 251 L CA 0.824 55.562 54.840 -0.170 0.000 0.760 251 L CB -0.359 41.537 42.059 -0.271 0.000 0.910 251 L HN 0.185 nan 8.230 nan 0.000 0.437 252 A N 0.039 122.667 122.820 -0.320 0.000 1.873 252 A HA -0.133 4.191 4.320 0.007 0.000 0.215 252 A C 1.733 179.079 177.584 -0.397 0.000 1.186 252 A CA 1.305 53.075 52.037 -0.445 0.000 0.616 252 A CB -0.682 17.939 19.000 -0.631 0.000 0.823 252 A HN 0.339 nan 8.150 nan 0.000 0.442 253 F N -0.049 119.913 119.950 0.019 0.000 2.773 253 F HA 0.316 4.847 4.527 0.007 0.000 0.304 253 F C 2.194 178.032 175.800 0.064 0.000 1.129 253 F CA 0.140 58.200 58.000 0.100 0.000 1.378 253 F CB -0.230 38.878 39.000 0.180 0.000 1.095 253 F HN 0.247 nan 8.300 nan 0.000 0.565 254 A N -1.218 121.666 122.820 0.107 0.000 2.067 254 A HA -0.103 4.221 4.320 0.007 0.000 0.217 254 A C 1.058 178.665 177.584 0.038 0.000 1.156 254 A CA 0.612 52.682 52.037 0.055 0.000 0.683 254 A CB -0.322 18.683 19.000 0.007 0.000 0.808 254 A HN 0.227 nan 8.150 nan 0.000 0.455 255 D N -0.189 120.232 120.400 0.036 0.000 2.274 255 D HA 0.099 4.743 4.640 0.007 0.000 0.239 255 D C 0.778 177.129 176.300 0.085 0.000 1.104 255 D CA -0.206 53.812 54.000 0.030 0.000 0.840 255 D CB 1.097 41.893 40.800 -0.006 0.000 1.100 255 D HN 0.421 nan 8.370 nan 0.000 0.477 256 E N 3.246 123.487 120.200 0.068 0.000 2.118 256 E HA -0.251 4.103 4.350 0.007 0.000 0.195 256 E C 1.601 178.279 176.600 0.131 0.000 0.992 256 E CA 1.374 57.834 56.400 0.099 0.000 0.804 256 E CB 0.114 29.840 29.700 0.042 0.000 0.741 256 E HN 0.589 nan 8.360 nan 0.000 0.458 257 A N 1.182 124.048 122.820 0.076 0.000 1.902 257 A HA -0.225 4.099 4.320 0.007 0.000 0.217 257 A C 1.934 179.558 177.584 0.068 0.000 1.181 257 A CA 1.710 53.782 52.037 0.059 0.000 0.623 257 A CB -0.591 18.424 19.000 0.026 0.000 0.818 257 A HN 0.291 nan 8.150 nan 0.000 0.443 258 N N -1.414 117.322 118.700 0.059 0.000 2.142 258 N HA -0.155 4.589 4.740 0.007 0.000 0.186 258 N C 1.587 177.175 175.510 0.130 0.000 1.023 258 N CA 1.632 54.689 53.050 0.012 0.000 0.852 258 N CB -0.720 37.697 38.487 -0.117 0.000 0.998 258 N HN 0.652 nan 8.380 nan 0.000 0.424 259 Y N 2.017 122.426 120.300 0.181 0.000 2.165 259 Y HA -0.187 4.367 4.550 0.007 0.000 0.286 259 Y C 1.914 177.922 175.900 0.180 0.000 1.155 259 Y CA 1.759 60.067 58.100 0.346 0.000 1.164 259 Y CB 0.054 38.653 38.460 0.231 0.000 0.978 259 Y HN 0.005 nan 8.280 nan 0.000 0.513 260 K N -1.294 119.236 120.400 0.216 0.000 2.217 260 K HA 0.022 4.346 4.320 0.007 0.000 0.202 260 K C 2.007 178.615 176.600 0.014 0.000 1.051 260 K CA 0.970 57.319 56.287 0.103 0.000 0.952 260 K CB -0.207 32.367 32.500 0.122 0.000 0.736 260 K HN 0.405 nan 8.250 nan 0.000 0.453 261 G N 0.496 109.307 108.800 0.018 0.000 3.020 261 G HA2 0.176 4.140 3.960 0.007 0.000 0.217 261 G HA3 0.176 4.140 3.960 0.007 0.000 0.217 261 G C 0.373 175.257 174.900 -0.028 0.000 1.144 261 G CA -0.251 44.843 45.100 -0.011 0.000 0.760 261 G HN 0.017 nan 8.290 nan 0.000 0.548 262 I N 0.988 121.554 120.570 -0.007 0.000 2.378 262 I HA 0.245 4.419 4.170 0.007 0.000 0.291 262 I C 0.229 176.329 176.117 -0.028 0.000 0.992 262 I CA -0.733 60.568 61.300 0.001 0.000 1.154 262 I CB 2.100 40.118 38.000 0.029 0.000 1.315 262 I HN -0.124 nan 8.210 nan 0.000 0.448 263 N N 3.395 121.990 118.700 -0.175 0.000 2.409 263 N HA 0.145 4.889 4.740 0.007 0.000 0.179 263 N C 0.590 175.927 175.510 -0.289 0.000 1.032 263 N CA 0.600 53.476 53.050 -0.289 0.000 0.898 263 N CB 0.277 38.505 38.487 -0.431 0.000 0.971 263 N HN 0.841 nan 8.380 nan 0.000 0.441 264 G N -1.280 107.406 108.800 -0.190 0.000 2.336 264 G HA2 0.401 4.365 3.960 0.007 0.000 0.286 264 G HA3 0.401 4.365 3.960 0.007 0.000 0.286 264 G C -2.123 172.963 174.900 0.309 0.000 1.269 264 G CA -0.915 44.212 45.100 0.045 0.000 0.873 264 G HN -0.019 nan 8.290 nan 0.000 0.494 265 L N 0.442 121.934 121.223 0.448 0.000 2.362 265 L HA 0.843 5.187 4.340 0.007 0.000 0.271 265 L C 0.573 177.752 176.870 0.514 0.000 1.002 265 L CA -0.609 54.536 54.840 0.510 0.000 0.818 265 L CB 2.032 44.367 42.059 0.460 0.000 1.298 265 L HN 1.047 nan 8.230 nan 0.000 0.420 266 A N 2.268 125.304 122.820 0.359 0.000 2.306 266 A HA 0.946 5.270 4.320 0.007 0.000 0.330 266 A C -0.959 176.705 177.584 0.133 0.000 1.146 266 A CA -0.334 51.717 52.037 0.023 0.000 0.827 266 A CB 0.756 19.640 19.000 -0.194 0.000 1.178 266 A HN 0.616 nan 8.150 nan 0.000 0.490 267 F N -1.165 118.747 119.950 -0.064 0.000 2.662 267 F HA 0.758 5.289 4.527 0.006 0.000 0.312 267 F C -0.503 175.223 175.800 -0.123 0.000 1.113 267 F CA -0.919 57.037 58.000 -0.073 0.000 0.951 267 F CB 0.932 40.035 39.000 0.171 0.000 1.344 267 F HN 0.670 nan 8.300 nan 0.000 0.462 268 H N -0.714 118.332 119.070 -0.039 0.000 2.771 268 H HA 0.322 4.882 4.556 0.006 0.000 0.344 268 H C -0.891 174.531 175.328 0.157 0.000 1.260 268 H CA -0.757 55.115 56.048 -0.294 0.000 1.276 268 H CB 2.070 31.636 29.762 -0.326 0.000 1.881 268 H HN 0.878 nan 8.280 nan 0.000 0.615 269 W N -0.029 121.261 121.300 -0.016 0.000 2.846 269 W HA 0.236 4.899 4.660 0.006 0.000 0.391 269 W C -0.369 176.068 176.519 -0.137 0.000 1.011 269 W CA -0.932 56.413 57.345 -0.000 0.000 1.832 269 W CB -1.345 28.141 29.460 0.042 0.000 1.151 269 W HN 0.580 nan 8.180 nan 0.000 0.582 270 Y N 2.124 122.735 120.300 0.519 0.000 2.569 270 Y HA -0.111 4.443 4.550 0.007 0.000 0.293 270 Y C 2.123 178.128 175.900 0.174 0.000 1.144 270 Y CA 1.896 60.197 58.100 0.335 0.000 1.321 270 Y CB -0.349 38.241 38.460 0.216 0.000 0.982 270 Y HN 0.144 nan 8.280 nan 0.000 0.558 271 T N -3.015 111.688 114.554 0.249 0.000 3.132 271 T HA 0.627 4.981 4.350 0.007 0.000 0.274 271 T C 0.778 175.583 174.700 0.175 0.000 1.011 271 T CA 0.084 62.298 62.100 0.189 0.000 0.899 271 T CB 0.152 69.110 68.868 0.150 0.000 1.089 271 T HN 0.445 nan 8.240 nan 0.000 0.543 272 G N 1.287 110.146 108.800 0.098 0.000 2.483 272 G HA2 -0.099 3.865 3.960 0.007 0.000 0.521 272 G HA3 -0.099 3.865 3.960 0.007 0.000 0.521 272 G C -0.389 174.412 174.900 -0.164 0.000 1.278 272 G CA -0.092 44.975 45.100 -0.055 0.000 0.965 272 G HN 0.151 nan 8.290 nan 0.000 0.504 273 D N -0.238 119.897 120.400 -0.442 0.000 2.106 273 D HA -0.025 4.619 4.640 0.007 0.000 0.194 273 D C 1.430 177.216 176.300 -0.858 0.000 0.988 273 D CA 1.862 55.262 54.000 -1.000 0.000 0.845 273 D CB -0.398 39.688 40.800 -1.191 0.000 0.990 273 D HN 0.707 nan 8.370 nan 0.000 0.448 274 H N -0.703 118.051 119.070 -0.527 0.000 2.690 274 H HA -0.174 4.385 4.556 0.005 0.000 0.309 274 H C 1.034 176.227 175.328 -0.224 0.000 1.138 274 H CA 0.420 56.299 56.048 -0.281 0.000 1.142 274 H CB -1.670 27.990 29.762 -0.170 0.000 1.410 274 H HN 0.159 nan 8.280 nan 0.000 0.409 275 F N 0.307 120.258 119.950 0.000 0.000 2.202 275 F HA -0.175 4.357 4.527 0.009 0.000 0.301 275 F C 2.538 178.328 175.800 -0.017 0.000 1.082 275 F CA 1.404 59.383 58.000 -0.034 0.000 1.313 275 F CB -0.488 38.484 39.000 -0.047 0.000 1.024 275 F HN 0.112 nan 8.300 nan 0.000 0.495 276 S N -0.433 115.368 115.700 0.169 0.000 2.400 276 S HA -0.233 4.241 4.470 0.007 0.000 0.232 276 S C 1.965 176.624 174.600 0.098 0.000 1.025 276 S CA 1.184 59.455 58.200 0.119 0.000 0.993 276 S CB -0.386 62.862 63.200 0.081 0.000 0.808 276 S HN 0.514 nan 8.310 nan 0.000 0.478 277 Q N 0.199 120.033 119.800 0.058 0.000 2.167 277 Q HA 0.004 4.348 4.340 0.007 0.000 0.202 277 Q C 2.086 178.102 176.000 0.027 0.000 0.970 277 Q CA 0.966 56.786 55.803 0.027 0.000 0.855 277 Q CB -0.296 28.414 28.738 -0.046 0.000 0.911 277 Q HN 0.563 nan 8.270 nan 0.000 0.438 278 I N 0.400 120.956 120.570 -0.023 0.000 2.202 278 I HA -0.281 3.893 4.170 0.007 0.000 0.242 278 I C 2.535 178.671 176.117 0.032 0.000 1.091 278 I CA 1.055 62.319 61.300 -0.060 0.000 1.368 278 I CB -0.229 37.711 38.000 -0.101 0.000 1.058 278 I HN 0.178 nan 8.210 nan 0.000 0.410 279 Q N 0.620 120.462 119.800 0.070 0.000 2.096 279 Q HA -0.276 4.068 4.340 0.007 0.000 0.204 279 Q C 2.119 178.173 176.000 0.089 0.000 0.982 279 Q CA 1.942 57.790 55.803 0.075 0.000 0.850 279 Q CB -0.605 28.185 28.738 0.086 0.000 0.901 279 Q HN 0.544 nan 8.270 nan 0.000 0.422 280 Y N -0.057 120.243 120.300 -0.000 0.000 2.181 280 Y HA -0.160 4.395 4.550 0.008 0.000 0.288 280 Y C 1.665 177.561 175.900 -0.007 0.000 1.146 280 Y CA 1.724 59.822 58.100 -0.004 0.000 1.164 280 Y CB -0.116 38.339 38.460 -0.008 0.000 0.982 280 Y HN 0.146 nan 8.280 nan 0.000 0.515 281 L N -0.766 120.483 121.223 0.042 0.000 2.141 281 L HA -0.158 4.186 4.340 0.007 0.000 0.209 281 L C 2.704 179.531 176.870 -0.072 0.000 1.094 281 L CA 0.944 55.762 54.840 -0.037 0.000 0.763 281 L CB -0.952 41.126 42.059 0.032 0.000 0.908 281 L HN 0.297 nan 8.230 nan 0.000 0.437 282 A N -0.724 122.078 122.820 -0.030 0.000 1.972 282 A HA -0.208 4.116 4.320 0.007 0.000 0.219 282 A C 2.275 179.823 177.584 -0.059 0.000 1.169 282 A CA 1.323 53.349 52.037 -0.020 0.000 0.635 282 A CB -0.255 18.754 19.000 0.015 0.000 0.810 282 A HN 0.379 nan 8.150 nan 0.000 0.446 283 Q N -1.001 118.734 119.800 -0.107 0.000 2.123 283 Q HA -0.073 4.271 4.340 0.007 0.000 0.196 283 Q C 2.312 178.202 176.000 -0.183 0.000 0.958 283 Q CA 1.558 57.279 55.803 -0.137 0.000 0.841 283 Q CB -0.510 28.132 28.738 -0.160 0.000 0.915 283 Q HN 0.729 nan 8.270 nan 0.000 0.455 284 C N -0.049 119.084 119.300 -0.279 0.000 2.464 284 C HA 0.099 4.563 4.460 0.007 0.000 0.278 284 C C 1.591 176.493 174.990 -0.146 0.000 1.375 284 C CA 0.102 58.967 59.018 -0.254 0.000 1.761 284 C CB -0.389 27.128 27.740 -0.373 0.000 1.944 284 C HN 0.259 nan 8.230 nan 0.000 0.509 285 L N 1.371 122.516 121.223 -0.129 0.000 2.839 285 L HA 0.200 4.545 4.340 0.007 0.000 0.259 285 L C -1.289 175.532 176.870 -0.081 0.000 1.369 285 L CA -0.833 53.941 54.840 -0.110 0.000 0.845 285 L CB 0.381 42.315 42.059 -0.209 0.000 1.181 285 L HN 0.071 nan 8.230 nan 0.000 0.529 286 P HA -0.184 nan 4.420 nan 0.000 0.218 286 P C 0.342 177.631 177.300 -0.019 0.000 1.146 286 P CA 1.302 64.385 63.100 -0.028 0.000 0.813 286 P CB 0.403 32.090 31.700 -0.022 0.000 0.778 287 D N -1.016 119.370 120.400 -0.023 0.000 2.339 287 D HA 0.066 4.710 4.640 0.007 0.000 0.217 287 D C 0.615 176.856 176.300 -0.099 0.000 1.050 287 D CA 0.508 54.489 54.000 -0.032 0.000 0.856 287 D CB 0.318 41.123 40.800 0.009 0.000 0.922 287 D HN 0.186 nan 8.370 nan 0.000 0.518 288 K N 0.892 121.212 120.400 -0.134 0.000 2.166 288 K HA 0.389 4.713 4.320 0.007 0.000 0.245 288 K C 0.299 176.872 176.600 -0.045 0.000 0.967 288 K CA -0.507 55.674 56.287 -0.177 0.000 0.863 288 K CB 2.071 34.367 32.500 -0.340 0.000 1.107 288 K HN -0.164 nan 8.250 nan 0.000 0.436 289 K N 1.836 122.241 120.400 0.009 0.000 2.156 289 K HA 0.403 4.728 4.320 0.007 0.000 0.271 289 K C -0.272 176.486 176.600 0.264 0.000 0.995 289 K CA -0.463 55.914 56.287 0.150 0.000 0.890 289 K CB 0.837 33.473 32.500 0.226 0.000 1.073 289 K HN 0.300 nan 8.250 nan 0.000 0.454 290 L N 5.011 126.394 121.223 0.267 0.000 2.335 290 L HA 0.302 4.646 4.340 0.007 0.000 0.268 290 L C -0.780 176.299 176.870 0.349 0.000 1.037 290 L CA -0.846 54.228 54.840 0.390 0.000 0.895 290 L CB 0.452 42.724 42.059 0.355 0.000 1.266 290 L HN 0.345 nan 8.230 nan 0.000 0.439 291 L N 2.922 124.224 121.223 0.131 0.000 2.289 291 L HA 0.451 4.795 4.340 0.007 0.000 0.285 291 L C -0.622 175.720 176.870 -0.880 0.000 1.049 291 L CA -0.033 54.635 54.840 -0.288 0.000 0.804 291 L CB 1.115 42.893 42.059 -0.469 0.000 1.195 291 L HN 0.291 nan 8.230 nan 0.000 0.428 292 F N 4.153 123.465 119.950 -1.062 0.000 2.404 292 F HA 0.301 4.832 4.527 0.006 0.000 0.359 292 F C 1.091 176.411 175.800 -0.800 0.000 1.134 292 F CA 0.318 57.557 58.000 -1.268 0.000 1.160 292 F CB 0.818 39.355 39.000 -0.771 0.000 1.186 292 F HN 0.704 nan 8.300 nan 0.000 0.526 293 S N 2.703 117.678 115.700 -1.208 0.000 2.517 293 S HA 0.213 4.688 4.470 0.007 0.000 0.214 293 S C 0.204 174.160 174.600 -1.073 0.000 0.991 293 S CA -0.097 57.555 58.200 -0.913 0.000 0.906 293 S CB -0.071 62.784 63.200 -0.575 0.000 0.789 293 S HN 0.738 nan 8.310 nan 0.000 0.513 294 E N -0.861 118.360 120.200 -1.632 0.000 2.400 294 E HA 0.515 4.869 4.350 0.007 0.000 0.285 294 E C -1.480 174.147 176.600 -1.622 0.000 1.005 294 E CA -0.493 55.033 56.400 -1.456 0.000 0.816 294 E CB 1.407 30.222 29.700 -1.475 0.000 1.220 294 E HN 0.380 nan 8.360 nan 0.000 0.426 295 G N 1.121 109.199 108.800 -1.203 0.000 2.702 295 G HA2 0.603 4.567 3.960 0.007 0.000 0.296 295 G HA3 0.603 4.567 3.960 0.007 0.000 0.296 295 G C -1.008 173.484 174.900 -0.681 0.000 1.463 295 G CA -0.030 44.073 45.100 -1.662 0.000 0.890 295 G HN 0.963 nan 8.290 nan 0.000 0.534 296 C N -0.702 118.579 119.300 -0.032 0.000 3.306 296 C HA 0.897 5.361 4.460 0.007 0.000 0.335 296 C C -0.470 174.918 174.990 0.663 0.000 1.382 296 C CA -0.290 59.014 59.018 0.476 0.000 1.254 296 C CB 1.084 29.131 27.740 0.511 0.000 1.555 296 C HN 1.934 nan 8.230 nan 0.000 0.463 297 V N -1.634 118.555 119.914 0.459 0.000 2.864 297 V HA 0.963 5.087 4.120 0.007 0.000 0.314 297 V C -2.581 173.619 176.094 0.176 0.000 1.073 297 V CA -1.705 60.737 62.300 0.236 0.000 0.956 297 V CB 1.537 33.279 31.823 -0.135 0.000 1.023 297 V HN 1.041 nan 8.190 nan 0.000 0.435 298 P HA 0.306 nan 4.420 nan 0.000 0.277 298 P C -0.625 176.795 177.300 0.200 0.000 1.271 298 P CA -0.586 62.636 63.100 0.203 0.000 0.795 298 P CB 0.680 32.505 31.700 0.207 0.000 1.101 299 M N 1.266 120.989 119.600 0.205 0.000 2.217 299 M HA 0.174 4.659 4.480 0.007 0.000 0.352 299 M C 0.307 176.740 176.300 0.222 0.000 1.376 299 M CA 0.934 56.363 55.300 0.215 0.000 1.107 299 M CB -0.663 32.036 32.600 0.164 0.000 1.723 299 M HN 0.356 nan 8.290 nan 0.000 0.461 300 E N 1.292 121.651 120.200 0.265 0.000 2.291 300 E HA 0.309 4.664 4.350 0.007 0.000 0.276 300 E C -0.594 176.082 176.600 0.127 0.000 0.896 300 E CA -0.323 56.196 56.400 0.197 0.000 0.774 300 E CB 1.637 31.486 29.700 0.248 0.000 1.227 300 E HN 0.494 nan 8.360 nan 0.000 0.413 301 S N 1.487 117.237 115.700 0.084 0.000 2.664 301 S HA 0.029 4.503 4.470 0.007 0.000 0.245 301 S C -0.084 174.534 174.600 0.031 0.000 1.019 301 S CA -0.434 57.798 58.200 0.053 0.000 0.996 301 S CB -0.033 63.200 63.200 0.056 0.000 0.878 301 S HN 0.568 nan 8.310 nan 0.000 0.493 302 D N 1.646 122.063 120.400 0.028 0.000 2.354 302 D HA 0.413 5.057 4.640 0.007 0.000 0.247 302 D C 0.287 176.588 176.300 0.001 0.000 1.138 302 D CA -0.580 53.432 54.000 0.020 0.000 0.958 302 D CB 0.859 41.677 40.800 0.031 0.000 1.144 302 D HN 0.082 nan 8.370 nan 0.000 0.458 303 A N -0.460 122.365 122.820 0.009 0.000 2.567 303 A HA 0.414 4.739 4.320 0.007 0.000 0.240 303 A C 1.568 179.150 177.584 -0.003 0.000 1.053 303 A CA 0.669 52.711 52.037 0.007 0.000 0.755 303 A CB -0.973 18.039 19.000 0.021 0.000 0.978 303 A HN 1.393 nan 8.150 nan 0.000 0.507 304 G N 1.603 110.391 108.800 -0.020 0.000 2.168 304 G HA2 -0.305 3.659 3.960 0.007 0.000 0.263 304 G HA3 -0.305 3.659 3.960 0.007 0.000 0.263 304 G C 1.334 176.165 174.900 -0.115 0.000 0.977 304 G CA 1.361 46.435 45.100 -0.045 0.000 0.659 304 G HN 2.145 nan 8.290 nan 0.000 0.533 305 S N -0.798 114.813 115.700 -0.149 0.000 2.400 305 S HA -0.166 4.308 4.470 0.007 0.000 0.232 305 S C 2.007 176.288 174.600 -0.533 0.000 1.025 305 S CA 1.803 59.826 58.200 -0.294 0.000 0.993 305 S CB -0.178 62.872 63.200 -0.250 0.000 0.808 305 S HN 0.451 nan 8.310 nan 0.000 0.478 306 Q N 0.803 120.362 119.800 -0.402 0.000 2.119 306 Q HA 0.062 4.406 4.340 0.007 0.000 0.201 306 Q C 2.309 178.158 176.000 -0.253 0.000 0.972 306 Q CA 0.940 56.486 55.803 -0.428 0.000 0.847 306 Q CB -0.458 27.812 28.738 -0.779 0.000 0.903 306 Q HN 0.566 nan 8.270 nan 0.000 0.433 307 I N 0.297 120.722 120.570 -0.241 0.000 2.315 307 I HA -0.195 3.980 4.170 0.007 0.000 0.248 307 I C 2.196 178.433 176.117 0.200 0.000 1.117 307 I CA 1.069 62.327 61.300 -0.071 0.000 1.404 307 I CB -0.901 36.920 38.000 -0.300 0.000 1.071 307 I HN 0.193 nan 8.210 nan 0.000 0.419 308 R N 0.046 120.611 120.500 0.108 0.000 2.092 308 R HA -0.128 4.217 4.340 0.007 0.000 0.231 308 R C 2.247 178.798 176.300 0.419 0.000 1.119 308 R CA 1.192 57.430 56.100 0.230 0.000 0.970 308 R CB -0.488 29.895 30.300 0.137 0.000 0.864 308 R HN 0.562 nan 8.270 nan 0.000 0.440 309 H N -0.875 118.373 119.070 0.296 0.000 2.389 309 H HA -0.173 4.386 4.556 0.006 0.000 0.299 309 H C 1.923 177.546 175.328 0.491 0.000 1.081 309 H CA 0.844 57.119 56.048 0.379 0.000 1.345 309 H CB -0.085 29.895 29.762 0.363 0.000 1.393 309 H HN 0.409 nan 8.280 nan 0.000 0.520 310 W N 2.306 123.843 121.300 0.394 0.000 2.335 310 W HA -0.267 4.397 4.660 0.006 0.000 0.311 310 W C 2.161 178.811 176.519 0.219 0.000 1.213 310 W CA 2.061 59.602 57.345 0.327 0.000 1.274 310 W CB -0.677 28.991 29.460 0.346 0.000 1.148 310 W HN 0.297 nan 8.180 nan 0.000 0.498 311 H N 0.435 119.717 119.070 0.354 0.000 2.319 311 H HA -0.152 4.408 4.556 0.006 0.000 0.299 311 H C 2.251 177.607 175.328 0.048 0.000 1.092 311 H CA 3.512 59.655 56.048 0.159 0.000 1.302 311 H CB -0.517 29.424 29.762 0.298 0.000 1.373 311 H HN -0.086 nan 8.280 nan 0.000 0.497 312 T N -0.045 114.501 114.554 -0.012 0.000 2.665 312 T HA -0.225 4.129 4.350 0.007 0.000 0.268 312 T C 1.656 176.111 174.700 -0.407 0.000 1.035 312 T CA 1.901 63.834 62.100 -0.279 0.000 1.151 312 T CB -0.656 68.058 68.868 -0.256 0.000 0.862 312 T HN 0.361 nan 8.240 nan 0.000 0.438 313 Y N 1.021 121.220 120.300 -0.167 0.000 2.114 313 Y HA -0.006 4.549 4.550 0.008 0.000 0.284 313 Y C 2.328 178.110 175.900 -0.195 0.000 1.143 313 Y CA 1.021 59.117 58.100 -0.007 0.000 1.135 313 Y CB -0.507 38.030 38.460 0.129 0.000 0.980 313 Y HN 0.111 nan 8.280 nan 0.000 0.499 314 L N -1.246 119.832 121.223 -0.242 0.000 2.046 314 L HA -0.267 4.077 4.340 0.007 0.000 0.208 314 L C 2.422 179.141 176.870 -0.251 0.000 1.077 314 L CA 1.813 56.420 54.840 -0.388 0.000 0.747 314 L CB -0.668 40.806 42.059 -0.975 0.000 0.896 314 L HN 0.310 nan 8.230 nan 0.000 0.432 315 H N -0.119 118.702 119.070 -0.415 0.000 2.353 315 H HA -0.228 4.332 4.556 0.007 0.000 0.300 315 H C 1.891 177.195 175.328 -0.041 0.000 1.090 315 H CA 2.247 58.180 56.048 -0.192 0.000 1.327 315 H CB -0.026 29.491 29.762 -0.408 0.000 1.383 315 H HN 0.297 nan 8.280 nan 0.000 0.508 316 D N -1.021 119.293 120.400 -0.144 0.000 2.123 316 D HA -0.111 4.533 4.640 0.007 0.000 0.200 316 D C 2.194 178.427 176.300 -0.111 0.000 0.976 316 D CA 1.186 55.165 54.000 -0.036 0.000 0.831 316 D CB 0.033 40.807 40.800 -0.044 0.000 0.974 316 D HN 0.400 nan 8.370 nan 0.000 0.469 317 M N -0.307 119.183 119.600 -0.183 0.000 2.086 317 M HA -0.102 4.382 4.480 0.007 0.000 0.261 317 M C 2.132 178.389 176.300 -0.072 0.000 1.067 317 M CA 1.176 56.306 55.300 -0.283 0.000 1.116 317 M CB -0.206 32.037 32.600 -0.595 0.000 1.348 317 M HN 0.126 nan 8.290 nan 0.000 0.407 318 I N -0.229 120.362 120.570 0.034 0.000 2.179 318 I HA -0.206 3.968 4.170 0.007 0.000 0.242 318 I C 2.623 178.642 176.117 -0.164 0.000 1.088 318 I CA 1.509 62.901 61.300 0.153 0.000 1.357 318 I CB -1.051 37.038 38.000 0.148 0.000 1.051 318 I HN 0.384 nan 8.210 nan 0.000 0.409 319 G N 0.644 109.093 108.800 -0.584 0.000 2.446 319 G HA2 -0.273 3.691 3.960 0.007 0.000 0.217 319 G HA3 -0.273 3.691 3.960 0.007 0.000 0.217 319 G C 1.376 175.758 174.900 -0.863 0.000 1.168 319 G CA 1.166 45.436 45.100 -1.383 0.000 0.771 319 G HN 0.450 nan 8.290 nan 0.000 0.551 320 N N -0.233 118.216 118.700 -0.417 0.000 2.043 320 N HA -0.106 4.638 4.740 0.007 0.000 0.193 320 N C 1.998 177.400 175.510 -0.179 0.000 1.037 320 N CA 1.222 54.177 53.050 -0.159 0.000 0.851 320 N CB -0.259 38.124 38.487 -0.174 0.000 1.027 320 N HN 0.279 nan 8.380 nan 0.000 0.422 321 F N 1.527 121.484 119.950 0.012 0.000 2.234 321 F HA -0.014 4.518 4.527 0.008 0.000 0.299 321 F C 2.281 178.062 175.800 -0.033 0.000 1.087 321 F CA 0.860 58.897 58.000 0.063 0.000 1.340 321 F CB -0.101 39.020 39.000 0.203 0.000 1.031 321 F HN -0.137 nan 8.300 nan 0.000 0.500 322 K N -0.245 120.186 120.400 0.052 0.000 2.211 322 K HA 0.001 4.325 4.320 0.007 0.000 0.203 322 K C 1.796 178.380 176.600 -0.027 0.000 1.050 322 K CA 0.942 57.211 56.287 -0.030 0.000 0.945 322 K CB -0.405 32.033 32.500 -0.104 0.000 0.732 322 K HN 0.163 nan 8.250 nan 0.000 0.451 323 S N -0.996 114.682 115.700 -0.036 0.000 2.556 323 S HA 0.156 4.630 4.470 0.007 0.000 0.216 323 S C 1.113 175.738 174.600 0.041 0.000 0.970 323 S CA 0.574 58.775 58.200 0.003 0.000 0.912 323 S CB 0.901 64.109 63.200 0.012 0.000 0.790 323 S HN 0.522 nan 8.310 nan 0.000 0.504 324 G N 0.507 109.349 108.800 0.070 0.000 2.273 324 G HA2 -0.208 3.756 3.960 0.007 0.000 0.162 324 G HA3 -0.208 3.756 3.960 0.007 0.000 0.162 324 G C 0.254 175.239 174.900 0.143 0.000 1.006 324 G CA -0.364 44.795 45.100 0.097 0.000 0.704 324 G HN 0.507 nan 8.290 nan 0.000 0.487 325 C N 2.679 122.056 119.300 0.130 0.000 2.611 325 C HA 0.519 4.983 4.460 0.007 0.000 0.416 325 C C 2.228 177.326 174.990 0.180 0.000 1.366 325 C CA 1.144 60.230 59.018 0.114 0.000 1.761 325 C CB 0.387 27.996 27.740 -0.219 0.000 2.619 325 C HN 1.115 nan 8.230 nan 0.000 0.606 326 S N 3.648 119.448 115.700 0.166 0.000 2.556 326 S HA 0.494 4.968 4.470 0.007 0.000 0.216 326 S C 0.469 175.162 174.600 0.156 0.000 0.970 326 S CA 0.289 58.604 58.200 0.191 0.000 0.912 326 S CB 0.012 63.310 63.200 0.163 0.000 0.790 326 S HN 1.801 nan 8.310 nan 0.000 0.504 327 G N 0.388 109.246 108.800 0.096 0.000 2.340 327 G HA2 0.412 4.377 3.960 0.007 0.000 0.298 327 G HA3 0.412 4.377 3.960 0.007 0.000 0.298 327 G C -2.049 172.819 174.900 -0.054 0.000 1.498 327 G CA -0.949 44.151 45.100 -0.001 0.000 0.847 327 G HN 0.334 nan 8.290 nan 0.000 0.594 328 F N 1.116 120.905 119.950 -0.268 0.000 2.518 328 F HA 0.828 5.358 4.527 0.006 0.000 0.323 328 F C -0.792 174.934 175.800 -0.123 0.000 1.129 328 F CA -1.149 56.782 58.000 -0.115 0.000 0.920 328 F CB 1.399 40.380 39.000 -0.032 0.000 1.160 328 F HN 0.379 nan 8.300 nan 0.000 0.440 329 I N 5.561 125.656 120.570 -0.792 0.000 2.468 329 I HA 0.214 4.388 4.170 0.007 0.000 0.284 329 I C -0.843 174.690 176.117 -0.974 0.000 1.038 329 I CA -0.795 60.032 61.300 -0.789 0.000 1.083 329 I CB 1.568 39.250 38.000 -0.531 0.000 1.223 329 I HN 0.538 nan 8.210 nan 0.000 0.443 330 D N 5.022 124.920 120.400 -0.837 0.000 2.377 330 D HA 0.078 4.722 4.640 0.007 0.000 0.245 330 D C 0.128 176.335 176.300 -0.155 0.000 1.196 330 D CA -0.025 53.741 54.000 -0.391 0.000 0.962 330 D CB 1.537 42.388 40.800 0.085 0.000 1.127 330 D HN 0.474 nan 8.370 nan 0.000 0.471 331 W N 1.263 122.390 121.300 -0.288 0.000 1.645 331 W HA 0.081 4.746 4.660 0.007 0.000 0.602 331 W C 0.325 176.718 176.519 -0.210 0.000 1.821 331 W CA -0.775 56.415 57.345 -0.259 0.000 2.025 331 W CB 0.058 29.392 29.460 -0.211 0.000 2.869 331 W HN 0.240 nan 8.180 nan 0.000 0.806 332 N N 2.537 120.826 118.700 -0.686 0.000 2.223 332 N HA -0.151 4.593 4.740 0.007 0.000 0.271 332 N C 0.812 176.166 175.510 -0.260 0.000 1.315 332 N CA 0.750 53.361 53.050 -0.732 0.000 0.835 332 N CB 0.661 38.535 38.487 -1.023 0.000 1.066 332 N HN 0.348 nan 8.380 nan 0.000 0.486 333 L N 1.505 122.613 121.223 -0.193 0.000 2.093 333 L HA -0.013 4.331 4.340 0.007 0.000 0.208 333 L C 0.819 177.846 176.870 0.261 0.000 1.085 333 L CA 0.921 55.740 54.840 -0.035 0.000 0.755 333 L CB -0.026 41.946 42.059 -0.144 0.000 0.904 333 L HN 0.493 nan 8.230 nan 0.000 0.435 334 L N -0.890 120.407 121.223 0.124 0.000 2.466 334 L HA 0.620 4.965 4.340 0.007 0.000 0.258 334 L C -1.434 175.416 176.870 -0.033 0.000 0.973 334 L CA -0.303 54.611 54.840 0.124 0.000 0.826 334 L CB 1.879 43.974 42.059 0.060 0.000 1.372 334 L HN -0.206 nan 8.230 nan 0.000 0.409 335 L N 1.940 123.163 121.223 0.001 0.000 2.491 335 L HA 0.571 4.915 4.340 0.007 0.000 0.254 335 L C -0.797 176.103 176.870 0.050 0.000 1.048 335 L CA -1.069 53.769 54.840 -0.002 0.000 0.855 335 L CB 2.309 44.356 42.059 -0.019 0.000 1.466 335 L HN 0.876 nan 8.230 nan 0.000 0.409 336 N N -1.130 117.605 118.700 0.059 0.000 2.327 336 N HA 0.092 4.836 4.740 0.007 0.000 0.257 336 N C 0.496 176.031 175.510 0.041 0.000 1.281 336 N CA -0.301 52.782 53.050 0.054 0.000 0.942 336 N CB 0.362 38.872 38.487 0.040 0.000 1.199 336 N HN 0.468 nan 8.380 nan 0.000 0.532 337 S N -0.834 114.868 115.700 0.004 0.000 2.402 337 S HA -0.145 4.329 4.470 0.007 0.000 0.233 337 S C 0.869 175.488 174.600 0.033 0.000 1.030 337 S CA 1.388 59.590 58.200 0.004 0.000 1.003 337 S CB -0.401 62.778 63.200 -0.035 0.000 0.813 337 S HN 0.637 nan 8.310 nan 0.000 0.477 338 E N -0.342 119.881 120.200 0.038 0.000 2.474 338 E HA 0.291 4.645 4.350 0.007 0.000 0.194 338 E C 1.218 177.868 176.600 0.083 0.000 1.041 338 E CA 0.474 56.906 56.400 0.053 0.000 0.874 338 E CB 0.124 29.847 29.700 0.038 0.000 0.914 338 E HN 0.432 nan 8.360 nan 0.000 0.498 339 G N -0.446 108.413 108.800 0.098 0.000 2.131 339 G HA2 -0.133 3.832 3.960 0.007 0.000 0.201 339 G HA3 -0.133 3.832 3.960 0.007 0.000 0.201 339 G C 0.461 175.491 174.900 0.215 0.000 1.000 339 G CA -0.210 44.978 45.100 0.146 0.000 0.680 339 G HN 0.540 nan 8.290 nan 0.000 0.514 340 G N -0.807 108.085 108.800 0.152 0.000 3.075 340 G HA2 0.842 4.806 3.960 0.007 0.000 0.253 340 G HA3 0.842 4.806 3.960 0.007 0.000 0.253 340 G C -3.043 171.944 174.900 0.144 0.000 1.353 340 G CA -1.241 43.950 45.100 0.152 0.000 1.051 340 G HN 0.142 nan 8.290 nan 0.000 0.553 341 P HA 0.217 nan 4.420 nan 0.000 0.278 341 P C -0.849 176.423 177.300 -0.048 0.000 1.238 341 P CA -0.398 62.720 63.100 0.029 0.000 0.794 341 P CB 0.949 32.657 31.700 0.013 0.000 0.955 342 N N 1.359 119.942 118.700 -0.194 0.000 2.425 342 N HA 0.071 4.815 4.740 0.007 0.000 0.289 342 N C 0.031 175.382 175.510 -0.265 0.000 1.074 342 N CA -0.374 52.389 53.050 -0.479 0.000 0.905 342 N CB 0.931 38.902 38.487 -0.860 0.000 1.586 342 N HN 0.484 nan 8.380 nan 0.000 0.490 343 H N 1.485 120.421 119.070 -0.223 0.000 2.553 343 H HA 0.249 4.810 4.556 0.007 0.000 0.269 343 H C -0.038 175.251 175.328 -0.065 0.000 1.011 343 H CA 0.782 56.767 56.048 -0.105 0.000 1.150 343 H CB 0.443 30.173 29.762 -0.053 0.000 1.339 343 H HN 0.321 nan 8.280 nan 0.000 0.604 344 Q N 0.254 119.873 119.800 -0.301 0.000 2.086 344 Q HA 0.216 4.560 4.340 0.007 0.000 0.220 344 Q C 0.888 176.836 176.000 -0.087 0.000 0.792 344 Q CA 0.347 56.078 55.803 -0.119 0.000 1.062 344 Q CB 1.113 29.836 28.738 -0.024 0.000 1.198 344 Q HN 0.785 nan 8.270 nan 0.000 0.466 345 G N 2.516 111.233 108.800 -0.139 0.000 2.187 345 G HA2 -0.326 3.638 3.960 0.007 0.000 0.261 345 G HA3 -0.326 3.638 3.960 0.007 0.000 0.261 345 G C 0.278 175.113 174.900 -0.109 0.000 1.000 345 G CA 0.683 45.727 45.100 -0.094 0.000 0.718 345 G HN 0.344 nan 8.290 nan 0.000 0.519 346 N N 0.594 119.145 118.700 -0.248 0.000 3.124 346 N HA 0.346 5.091 4.740 0.007 0.000 0.284 346 N C 0.784 176.187 175.510 -0.178 0.000 1.209 346 N CA -0.280 52.636 53.050 -0.224 0.000 1.149 346 N CB -0.361 37.832 38.487 -0.490 0.000 1.434 346 N HN 0.421 nan 8.380 nan 0.000 0.529 347 L N 1.278 122.488 121.223 -0.022 0.000 2.455 347 L HA 0.198 4.542 4.340 0.007 0.000 0.272 347 L C -0.030 176.978 176.870 0.231 0.000 1.174 347 L CA -0.318 54.587 54.840 0.108 0.000 0.869 347 L CB 0.192 42.304 42.059 0.087 0.000 1.130 347 L HN 0.361 nan 8.230 nan 0.000 0.474 348 C N 2.146 121.661 119.300 0.358 0.000 2.971 348 C HA 0.393 4.857 4.460 0.007 0.000 0.310 348 C C 0.203 175.314 174.990 0.202 0.000 1.285 348 C CA -0.852 58.346 59.018 0.301 0.000 1.593 348 C CB 2.028 29.995 27.740 0.377 0.000 2.076 348 C HN 0.771 nan 8.230 nan 0.000 0.472 349 E N 0.716 121.027 120.200 0.185 0.000 2.318 349 E HA 0.648 5.002 4.350 0.007 0.000 0.265 349 E C -0.645 176.045 176.600 0.150 0.000 1.069 349 E CA -0.180 56.321 56.400 0.168 0.000 0.893 349 E CB 1.231 31.044 29.700 0.188 0.000 1.076 349 E HN 0.848 nan 8.360 nan 0.000 0.414 350 A N 3.769 126.671 122.820 0.136 0.000 2.435 350 A HA 0.466 4.790 4.320 0.007 0.000 0.304 350 A C -2.291 175.409 177.584 0.193 0.000 1.064 350 A CA -1.510 50.607 52.037 0.134 0.000 0.727 350 A CB 1.453 20.482 19.000 0.049 0.000 1.284 350 A HN 0.529 nan 8.150 nan 0.000 0.415 351 P HA -0.061 nan 4.420 nan 0.000 0.218 351 P C -0.203 177.202 177.300 0.176 0.000 1.146 351 P CA 1.371 64.627 63.100 0.260 0.000 0.813 351 P CB 0.085 32.028 31.700 0.405 0.000 0.778 352 I N -1.271 119.410 120.570 0.186 0.000 2.533 352 I HA 0.264 4.438 4.170 0.007 0.000 0.290 352 I C -0.195 175.998 176.117 0.126 0.000 1.056 352 I CA -0.719 60.620 61.300 0.065 0.000 1.057 352 I CB 2.407 40.440 38.000 0.055 0.000 1.240 352 I HN -0.250 nan 8.210 nan 0.000 0.423 353 Q N 4.591 124.440 119.800 0.082 0.000 2.375 353 Q HA 0.446 4.790 4.340 0.007 0.000 0.271 353 Q C -1.692 174.376 176.000 0.114 0.000 1.074 353 Q CA -0.825 55.033 55.803 0.092 0.000 0.808 353 Q CB 3.606 32.390 28.738 0.077 0.000 1.327 353 Q HN 0.564 nan 8.270 nan 0.000 0.441 354 Y N 1.234 121.510 120.300 -0.039 0.000 2.377 354 Y HA 0.317 4.871 4.550 0.007 0.000 0.339 354 Y C -1.069 174.806 175.900 -0.042 0.000 1.011 354 Y CA -0.806 57.260 58.100 -0.058 0.000 1.093 354 Y CB 1.393 39.791 38.460 -0.103 0.000 1.201 354 Y HN 0.596 nan 8.280 nan 0.000 0.455 355 D N 4.746 124.739 120.400 -0.678 0.000 2.427 355 D HA 0.340 4.984 4.640 0.007 0.000 0.226 355 D C 0.329 176.050 176.300 -0.964 0.000 1.076 355 D CA -0.041 53.607 54.000 -0.587 0.000 0.849 355 D CB 1.532 42.156 40.800 -0.293 0.000 1.052 355 D HN 0.712 nan 8.370 nan 0.000 0.515 356 A N 3.715 126.058 122.820 -0.795 0.000 2.067 356 A HA -0.157 4.167 4.320 0.007 0.000 0.219 356 A C 1.929 179.363 177.584 -0.251 0.000 1.158 356 A CA 1.014 52.745 52.037 -0.511 0.000 0.661 356 A CB -0.377 18.536 19.000 -0.144 0.000 0.801 356 A HN 0.715 nan 8.150 nan 0.000 0.452 357 Q N -0.002 119.668 119.800 -0.217 0.000 2.030 357 Q HA -0.224 4.120 4.340 0.007 0.000 0.204 357 Q C 0.572 176.509 176.000 -0.106 0.000 0.986 357 Q CA 1.744 57.472 55.803 -0.125 0.000 0.843 357 Q CB -0.154 28.522 28.738 -0.103 0.000 0.904 357 Q HN 0.946 nan 8.270 nan 0.000 0.420 358 N N -1.208 117.412 118.700 -0.133 0.000 2.291 358 N HA 0.077 4.821 4.740 0.007 0.000 0.244 358 N C -1.121 174.344 175.510 -0.076 0.000 1.216 358 N CA 0.209 53.209 53.050 -0.084 0.000 0.879 358 N CB 0.646 39.095 38.487 -0.065 0.000 1.167 358 N HN -0.034 nan 8.380 nan 0.000 0.515 359 D N -0.270 120.061 120.400 -0.115 0.000 2.686 359 D HA -0.172 4.472 4.640 0.007 0.000 0.235 359 D C -1.296 175.045 176.300 0.069 0.000 1.160 359 D CA 0.536 54.554 54.000 0.030 0.000 0.645 359 D CB -0.959 39.903 40.800 0.104 0.000 1.039 359 D HN 0.193 nan 8.370 nan 0.000 0.423 360 V N 1.394 121.254 119.914 -0.089 0.000 2.459 360 V HA 0.494 4.618 4.120 0.007 0.000 0.295 360 V C 0.527 176.649 176.094 0.048 0.000 1.029 360 V CA -0.909 61.384 62.300 -0.011 0.000 0.874 360 V CB 1.828 33.619 31.823 -0.052 0.000 0.985 360 V HN 0.335 nan 8.190 nan 0.000 0.438 361 L N 6.746 128.038 121.223 0.116 0.000 2.295 361 L HA 0.762 5.106 4.340 0.007 0.000 0.285 361 L C -0.032 176.840 176.870 0.002 0.000 1.035 361 L CA -0.492 54.422 54.840 0.123 0.000 0.806 361 L CB 0.974 43.094 42.059 0.102 0.000 1.214 361 L HN 0.862 nan 8.230 nan 0.000 0.426 362 R N 3.868 124.360 120.500 -0.013 0.000 2.621 362 R HA 0.601 4.945 4.340 0.007 0.000 0.292 362 R C -1.301 174.933 176.300 -0.110 0.000 0.969 362 R CA -0.908 55.164 56.100 -0.047 0.000 0.887 362 R CB 1.522 31.825 30.300 0.005 0.000 1.180 362 R HN 0.578 nan 8.270 nan 0.000 0.450 363 R N 2.458 122.850 120.500 -0.180 0.000 2.229 363 R HA 0.298 4.642 4.340 0.007 0.000 0.332 363 R C -0.498 175.812 176.300 0.016 0.000 0.989 363 R CA -0.747 55.170 56.100 -0.305 0.000 0.842 363 R CB 1.024 30.877 30.300 -0.745 0.000 1.119 363 R HN 0.615 nan 8.270 nan 0.000 0.456 364 N N 1.067 119.828 118.700 0.100 0.000 2.408 364 N HA 0.019 4.763 4.740 0.007 0.000 0.260 364 N C 0.842 176.586 175.510 0.390 0.000 1.242 364 N CA -0.212 53.000 53.050 0.271 0.000 0.959 364 N CB 0.572 39.217 38.487 0.264 0.000 1.201 364 N HN 0.513 nan 8.380 nan 0.000 0.511 365 H N 0.395 119.631 119.070 0.277 0.000 2.394 365 H HA -0.150 4.411 4.556 0.007 0.000 0.297 365 H C 2.014 177.613 175.328 0.453 0.000 1.113 365 H CA 2.203 58.460 56.048 0.349 0.000 1.277 365 H CB -0.312 29.690 29.762 0.399 0.000 1.370 365 H HN 0.616 nan 8.280 nan 0.000 0.506 366 S N -0.831 115.123 115.700 0.423 0.000 2.400 366 S HA -0.248 4.226 4.470 0.007 0.000 0.232 366 S C 2.114 176.724 174.600 0.017 0.000 1.025 366 S CA 1.174 59.412 58.200 0.064 0.000 0.993 366 S CB -0.828 62.175 63.200 -0.330 0.000 0.808 366 S HN 0.637 nan 8.310 nan 0.000 0.478 367 W N 1.705 122.953 121.300 -0.086 0.000 2.355 367 W HA -0.092 4.572 4.660 0.006 0.000 0.309 367 W C 1.816 178.265 176.519 -0.116 0.000 1.206 367 W CA 1.432 58.670 57.345 -0.178 0.000 1.284 367 W CB -0.544 28.617 29.460 -0.497 0.000 1.145 367 W HN 0.338 nan 8.180 nan 0.000 0.502 368 Y N -0.231 120.176 120.300 0.179 0.000 2.242 368 Y HA -0.024 4.529 4.550 0.007 0.000 0.291 368 Y C 2.681 178.686 175.900 0.176 0.000 1.137 368 Y CA 1.456 59.613 58.100 0.094 0.000 1.181 368 Y CB -1.224 37.134 38.460 -0.170 0.000 0.989 368 Y HN 0.014 nan 8.280 nan 0.000 0.527 369 G N 0.377 109.356 108.800 0.299 0.000 2.421 369 G HA2 -0.230 3.734 3.960 0.007 0.000 0.216 369 G HA3 -0.230 3.734 3.960 0.007 0.000 0.216 369 G C 1.650 176.512 174.900 -0.063 0.000 1.171 369 G CA 1.220 46.253 45.100 -0.112 0.000 0.775 369 G HN 0.401 nan 8.290 nan 0.000 0.543 370 I N 1.406 121.900 120.570 -0.127 0.000 2.286 370 I HA -0.098 4.076 4.170 0.007 0.000 0.248 370 I C 3.036 178.915 176.117 -0.395 0.000 1.115 370 I CA 0.895 62.065 61.300 -0.216 0.000 1.392 370 I CB -0.394 37.545 38.000 -0.101 0.000 1.065 370 I HN 0.247 nan 8.210 nan 0.000 0.418 371 G N -0.233 108.212 108.800 -0.591 0.000 2.450 371 G HA2 -0.251 3.713 3.960 0.007 0.000 0.220 371 G HA3 -0.251 3.713 3.960 0.007 0.000 0.220 371 G C 1.502 176.127 174.900 -0.459 0.000 1.130 371 G CA 0.556 45.123 45.100 -0.888 0.000 0.760 371 G HN 0.417 nan 8.290 nan 0.000 0.557 372 H N -1.016 117.967 119.070 -0.144 0.000 2.518 372 H HA -0.010 4.550 4.556 0.007 0.000 0.292 372 H C 1.802 177.018 175.328 -0.188 0.000 1.068 372 H CA 1.089 57.119 56.048 -0.029 0.000 1.275 372 H CB 0.093 29.813 29.762 -0.071 0.000 1.375 372 H HN 0.465 nan 8.280 nan 0.000 0.563 373 F N -0.574 119.169 119.950 -0.345 0.000 2.389 373 F HA -0.075 4.456 4.527 0.007 0.000 0.275 373 F C 2.885 178.032 175.800 -1.088 0.000 1.009 373 F CA 0.650 58.239 58.000 -0.685 0.000 1.187 373 F CB -0.830 37.617 39.000 -0.921 0.000 1.139 373 F HN 0.162 nan 8.300 nan 0.000 0.613 374 C N 0.904 119.564 119.300 -1.067 0.000 2.410 374 C HA -0.099 4.365 4.460 0.007 0.000 0.281 374 C C 2.370 176.960 174.990 -0.665 0.000 1.318 374 C CA 0.570 59.024 59.018 -0.941 0.000 1.776 374 C CB -1.580 25.855 27.740 -0.509 0.000 1.942 374 C HN 0.411 nan 8.230 nan 0.000 0.508 375 R N -1.122 118.854 120.500 -0.874 0.000 2.275 375 R HA 0.097 4.441 4.340 0.007 0.000 0.199 375 R C 1.047 176.695 176.300 -1.086 0.000 0.989 375 R CA 1.126 56.628 56.100 -0.997 0.000 1.016 375 R CB -0.132 29.394 30.300 -1.291 0.000 0.918 375 R HN 0.732 nan 8.270 nan 0.000 0.473 376 Y N -1.720 118.407 120.300 -0.287 0.000 2.494 376 Y HA 0.231 4.785 4.550 0.007 0.000 0.271 376 Y C 0.481 176.242 175.900 -0.231 0.000 1.113 376 Y CA -0.640 57.329 58.100 -0.219 0.000 1.240 376 Y CB 0.681 39.020 38.460 -0.201 0.000 1.268 376 Y HN -0.306 nan 8.280 nan 0.000 0.510 377 V N 4.268 124.036 119.914 -0.243 0.000 2.383 377 V HA 0.366 4.490 4.120 0.007 0.000 0.275 377 V C -0.069 175.960 176.094 -0.108 0.000 1.036 377 V CA -0.982 61.161 62.300 -0.261 0.000 0.889 377 V CB 0.743 32.223 31.823 -0.572 0.000 0.985 377 V HN 0.084 nan 8.190 nan 0.000 0.459 378 R N 4.593 125.061 120.500 -0.053 0.000 2.536 378 R HA 0.493 4.837 4.340 0.007 0.000 0.279 378 R C -2.698 173.620 176.300 0.030 0.000 1.001 378 R CA -2.849 53.254 56.100 0.004 0.000 1.027 378 R CB 0.099 30.399 30.300 -0.001 0.000 1.096 378 R HN 0.341 nan 8.270 nan 0.000 0.502 379 P HA 0.055 nan 4.420 nan 0.000 0.266 379 P C 0.659 177.979 177.300 0.034 0.000 1.195 379 P CA 0.985 64.111 63.100 0.044 0.000 0.768 379 P CB 0.453 32.182 31.700 0.049 0.000 0.838 380 G N 1.303 110.127 108.800 0.041 0.000 2.217 380 G HA2 -0.177 3.788 3.960 0.007 0.000 0.246 380 G HA3 -0.177 3.788 3.960 0.007 0.000 0.246 380 G C 0.498 175.430 174.900 0.053 0.000 0.990 380 G CA -0.008 45.117 45.100 0.042 0.000 0.627 380 G HN 0.837 nan 8.290 nan 0.000 0.522 381 A N 0.089 122.944 122.820 0.058 0.000 2.448 381 A HA 0.696 5.020 4.320 0.007 0.000 0.239 381 A C 0.715 178.387 177.584 0.147 0.000 1.080 381 A CA 0.619 52.707 52.037 0.086 0.000 0.779 381 A CB 0.284 19.323 19.000 0.065 0.000 1.026 381 A HN 0.565 nan 8.150 nan 0.000 0.499 382 R N 0.191 120.789 120.500 0.163 0.000 2.670 382 R HA 0.490 4.835 4.340 0.007 0.000 0.289 382 R C -1.114 175.294 176.300 0.180 0.000 0.965 382 R CA -0.839 55.357 56.100 0.161 0.000 0.899 382 R CB 1.998 32.352 30.300 0.091 0.000 1.173 382 R HN 0.518 nan 8.270 nan 0.000 0.456 383 V N 4.604 124.593 119.914 0.125 0.000 2.740 383 V HA 0.109 4.234 4.120 0.007 0.000 0.303 383 V C 0.645 176.705 176.094 -0.057 0.000 1.054 383 V CA 0.168 62.410 62.300 -0.097 0.000 1.106 383 V CB 0.891 32.652 31.823 -0.103 0.000 0.957 383 V HN 0.731 nan 8.190 nan 0.000 0.486 384 M N 4.498 124.033 119.600 -0.108 0.000 2.598 384 M HA 0.707 5.191 4.480 0.007 0.000 0.317 384 M C -0.760 175.532 176.300 -0.014 0.000 1.201 384 M CA -0.841 54.443 55.300 -0.028 0.000 0.971 384 M CB 1.512 34.102 32.600 -0.018 0.000 1.657 384 M HN 0.414 nan 8.290 nan 0.000 0.470 385 L N 2.884 124.134 121.223 0.045 0.000 2.416 385 L HA 0.569 4.913 4.340 0.007 0.000 0.272 385 L C -0.514 176.389 176.870 0.055 0.000 1.161 385 L CA 1.047 55.918 54.840 0.053 0.000 0.845 385 L CB 0.761 42.880 42.059 0.100 0.000 1.119 385 L HN 1.009 nan 8.230 nan 0.000 0.464 386 S N 2.265 117.988 115.700 0.038 0.000 2.588 386 S HA 0.892 5.366 4.470 0.007 0.000 0.269 386 S C -0.932 173.693 174.600 0.041 0.000 1.157 386 S CA -0.250 57.981 58.200 0.052 0.000 0.824 386 S CB 1.377 64.607 63.200 0.051 0.000 1.126 386 S HN 1.131 nan 8.310 nan 0.000 0.464 387 S N 0.080 115.812 115.700 0.053 0.000 2.541 387 S HA 0.808 5.282 4.470 0.007 0.000 0.271 387 S C -0.909 173.730 174.600 0.066 0.000 1.133 387 S CA -0.585 57.644 58.200 0.049 0.000 0.876 387 S CB 1.520 64.749 63.200 0.048 0.000 1.105 387 S HN 1.360 nan 8.310 nan 0.000 0.470 388 S N 0.711 116.443 115.700 0.054 0.000 2.503 388 S HA 0.479 4.953 4.470 0.007 0.000 0.301 388 S C 0.474 175.115 174.600 0.068 0.000 1.087 388 S CA -0.733 57.505 58.200 0.063 0.000 1.042 388 S CB 0.600 63.794 63.200 -0.011 0.000 1.043 388 S HN 1.042 nan 8.310 nan 0.000 0.489 389 Y N 1.938 122.244 120.300 0.010 0.000 2.509 389 Y HA 0.357 4.912 4.550 0.008 0.000 0.293 389 Y C 0.418 176.323 175.900 0.009 0.000 1.133 389 Y CA 0.552 58.657 58.100 0.007 0.000 1.283 389 Y CB 0.188 38.649 38.460 0.002 0.000 1.001 389 Y HN 0.482 nan 8.280 nan 0.000 0.555 390 D N 0.783 120.802 120.400 -0.635 0.000 2.616 390 D HA 0.048 4.692 4.640 0.007 0.000 0.238 390 D C -0.259 175.855 176.300 -0.310 0.000 1.354 390 D CA -0.519 53.159 54.000 -0.537 0.000 0.970 390 D CB 0.487 40.747 40.800 -0.901 0.000 1.369 390 D HN 0.545 nan 8.370 nan 0.000 0.585 391 N N 3.170 121.781 118.700 -0.148 0.000 2.609 391 N HA -0.073 4.671 4.740 0.007 0.000 0.190 391 N C 1.214 176.692 175.510 -0.054 0.000 1.157 391 N CA 0.014 53.021 53.050 -0.071 0.000 0.918 391 N CB 0.306 38.786 38.487 -0.011 0.000 0.978 391 N HN 0.349 nan 8.380 nan 0.000 0.448 392 L N 0.174 121.334 121.223 -0.105 0.000 2.395 392 L HA 0.111 4.455 4.340 0.007 0.000 0.218 392 L C 0.731 177.528 176.870 -0.123 0.000 1.130 392 L CA 0.363 55.149 54.840 -0.090 0.000 0.826 392 L CB 0.026 42.024 42.059 -0.102 0.000 0.941 392 L HN 0.288 nan 8.230 nan 0.000 0.451 393 L N 1.246 122.381 121.223 -0.147 0.000 2.315 393 L HA 0.178 4.522 4.340 0.007 0.000 0.278 393 L C 0.056 176.898 176.870 -0.047 0.000 1.088 393 L CA -0.188 54.582 54.840 -0.116 0.000 0.899 393 L CB 0.471 42.443 42.059 -0.145 0.000 1.277 393 L HN 0.115 nan 8.230 nan 0.000 0.431 394 E N 3.054 123.261 120.200 0.011 0.000 2.338 394 E HA 0.248 4.602 4.350 0.007 0.000 0.272 394 E C -0.527 176.132 176.600 0.097 0.000 1.029 394 E CA -0.211 56.243 56.400 0.091 0.000 0.872 394 E CB 0.912 30.751 29.700 0.231 0.000 1.015 394 E HN 0.463 nan 8.360 nan 0.000 0.417 395 E N 0.724 120.962 120.200 0.064 0.000 2.392 395 E HA 0.635 4.989 4.350 0.007 0.000 0.279 395 E C -1.685 174.933 176.600 0.031 0.000 0.964 395 E CA -0.987 55.447 56.400 0.056 0.000 0.777 395 E CB 1.791 31.520 29.700 0.047 0.000 1.249 395 E HN 0.205 nan 8.360 nan 0.000 0.449 396 V N 0.608 120.531 119.914 0.015 0.000 2.891 396 V HA 0.897 5.021 4.120 0.007 0.000 0.304 396 V C -0.823 175.174 176.094 -0.162 0.000 1.171 396 V CA 0.227 62.484 62.300 -0.071 0.000 0.943 396 V CB 1.884 33.701 31.823 -0.009 0.000 1.037 396 V HN 1.074 nan 8.190 nan 0.000 0.427 397 G N 4.137 112.770 108.800 -0.279 0.000 2.498 397 G HA2 0.836 4.800 3.960 0.007 0.000 0.312 397 G HA3 0.836 4.800 3.960 0.007 0.000 0.312 397 G C -1.718 172.895 174.900 -0.479 0.000 1.230 397 G CA -0.626 44.349 45.100 -0.208 0.000 0.968 397 G HN 0.599 nan 8.290 nan 0.000 0.481 398 F N -0.861 119.066 119.950 -0.037 0.000 2.629 398 F HA 0.630 5.161 4.527 0.007 0.000 0.316 398 F C -0.286 175.450 175.800 -0.108 0.000 1.081 398 F CA -1.047 56.924 58.000 -0.048 0.000 0.954 398 F CB 2.738 41.712 39.000 -0.042 0.000 1.337 398 F HN 0.281 nan 8.300 nan 0.000 0.474 399 V N 2.281 122.269 119.914 0.122 0.000 2.409 399 V HA 0.316 4.441 4.120 0.007 0.000 0.290 399 V C -0.447 175.660 176.094 0.021 0.000 1.017 399 V CA -1.014 61.280 62.300 -0.010 0.000 0.841 399 V CB 1.244 33.043 31.823 -0.041 0.000 1.003 399 V HN 0.647 nan 8.190 nan 0.000 0.426 400 N N 5.643 124.333 118.700 -0.016 0.000 2.371 400 N HA 0.190 4.934 4.740 0.007 0.000 0.243 400 N C -1.587 173.916 175.510 -0.012 0.000 1.287 400 N CA -1.332 51.712 53.050 -0.010 0.000 0.911 400 N CB 1.029 39.499 38.487 -0.028 0.000 1.142 400 N HN 0.266 nan 8.380 nan 0.000 0.451 401 P HA -0.139 nan 4.420 nan 0.000 0.217 401 P C 0.410 177.702 177.300 -0.014 0.000 1.148 401 P CA 1.290 64.388 63.100 -0.004 0.000 0.828 401 P CB 0.112 31.812 31.700 0.000 0.000 0.783 402 D N -1.993 118.395 120.400 -0.020 0.000 2.319 402 D HA 0.077 4.722 4.640 0.007 0.000 0.230 402 D C 1.385 177.662 176.300 -0.038 0.000 1.094 402 D CA 0.516 54.502 54.000 -0.023 0.000 0.856 402 D CB -0.850 39.940 40.800 -0.018 0.000 0.915 402 D HN 0.236 nan 8.370 nan 0.000 0.517 403 G N 0.375 109.144 108.800 -0.051 0.000 2.195 403 G HA2 -0.315 3.649 3.960 0.007 0.000 0.246 403 G HA3 -0.315 3.649 3.960 0.007 0.000 0.246 403 G C 0.066 174.886 174.900 -0.134 0.000 0.984 403 G CA 0.126 45.178 45.100 -0.080 0.000 0.633 403 G HN 0.555 nan 8.290 nan 0.000 0.525 404 E N 0.861 120.988 120.200 -0.123 0.000 2.415 404 E HA 0.385 4.739 4.350 0.007 0.000 0.263 404 E C 0.423 176.853 176.600 -0.283 0.000 0.995 404 E CA -0.328 55.964 56.400 -0.179 0.000 0.915 404 E CB 0.289 29.929 29.700 -0.100 0.000 0.951 404 E HN 0.343 nan 8.360 nan 0.000 0.449 405 R N 2.147 122.312 120.500 -0.559 0.000 2.349 405 R HA 0.389 4.733 4.340 0.007 0.000 0.299 405 R C -1.031 174.905 176.300 -0.608 0.000 1.027 405 R CA -0.417 55.185 56.100 -0.830 0.000 0.958 405 R CB 1.612 30.773 30.300 -1.899 0.000 1.047 405 R HN 0.214 nan 8.270 nan 0.000 0.468 406 V N 4.330 124.078 119.914 -0.275 0.000 2.525 406 V HA 0.412 4.536 4.120 0.007 0.000 0.299 406 V C -1.309 174.869 176.094 0.141 0.000 1.034 406 V CA -0.826 61.467 62.300 -0.011 0.000 0.863 406 V CB 1.766 33.614 31.823 0.042 0.000 0.999 406 V HN 0.478 nan 8.190 nan 0.000 0.423 407 L N 6.238 127.603 121.223 0.236 0.000 2.356 407 L HA 0.776 5.120 4.340 0.007 0.000 0.277 407 L C -0.712 176.207 176.870 0.082 0.000 0.996 407 L CA -0.136 54.833 54.840 0.216 0.000 0.822 407 L CB 1.986 44.264 42.059 0.365 0.000 1.256 407 L HN 0.445 nan 8.230 nan 0.000 0.413 408 V N 5.689 125.597 119.914 -0.011 0.000 2.435 408 V HA 0.642 4.766 4.120 0.007 0.000 0.290 408 V C -0.478 175.597 176.094 -0.032 0.000 1.030 408 V CA -0.590 61.634 62.300 -0.126 0.000 0.881 408 V CB 1.752 33.290 31.823 -0.475 0.000 0.983 408 V HN 0.536 nan 8.190 nan 0.000 0.445 409 V N 5.192 125.103 119.914 -0.004 0.000 2.588 409 V HA 0.479 4.603 4.120 0.007 0.000 0.304 409 V C -1.174 174.988 176.094 0.114 0.000 1.042 409 V CA -0.822 61.511 62.300 0.055 0.000 0.877 409 V CB 1.871 33.722 31.823 0.048 0.000 0.996 409 V HN 0.819 nan 8.190 nan 0.000 0.425 410 Y N 4.004 124.308 120.300 0.007 0.000 2.338 410 Y HA 0.581 5.135 4.550 0.006 0.000 0.333 410 Y C -0.244 175.711 175.900 0.091 0.000 0.968 410 Y CA -0.715 57.411 58.100 0.045 0.000 1.123 410 Y CB 1.642 40.122 38.460 0.033 0.000 1.165 410 Y HN 0.706 nan 8.280 nan 0.000 0.452 411 N N 5.386 123.927 118.700 -0.267 0.000 2.500 411 N HA 0.142 4.886 4.740 0.007 0.000 0.236 411 N C 0.359 175.556 175.510 -0.521 0.000 1.022 411 N CA -0.585 52.284 53.050 -0.301 0.000 0.935 411 N CB 0.539 38.983 38.487 -0.072 0.000 1.147 411 N HN 0.853 nan 8.380 nan 0.000 0.512 412 R N 1.332 121.482 120.500 -0.584 0.000 2.310 412 R HA 0.157 4.501 4.340 0.007 0.000 0.202 412 R C -0.061 176.161 176.300 -0.129 0.000 0.933 412 R CA -0.308 55.568 56.100 -0.374 0.000 1.054 412 R CB 0.012 30.191 30.300 -0.202 0.000 0.985 412 R HN 0.299 nan 8.270 nan 0.000 0.489 413 D N 1.267 121.600 120.400 -0.111 0.000 2.361 413 D HA -0.039 4.605 4.640 0.007 0.000 0.239 413 D C 1.264 177.552 176.300 -0.020 0.000 1.200 413 D CA -0.100 53.866 54.000 -0.057 0.000 0.915 413 D CB 1.759 42.528 40.800 -0.053 0.000 1.170 413 D HN 0.002 nan 8.370 nan 0.000 0.444 414 V N -0.703 119.201 119.914 -0.017 0.000 3.633 414 V HA 0.132 4.256 4.120 0.007 0.000 0.283 414 V C 0.370 176.445 176.094 -0.031 0.000 1.305 414 V CA 0.361 62.654 62.300 -0.012 0.000 1.153 414 V CB -1.138 30.674 31.823 -0.019 0.000 0.950 414 V HN 0.571 nan 8.190 nan 0.000 0.432 415 Q N -0.560 119.226 119.800 -0.024 0.000 2.484 415 Q HA 0.522 4.866 4.340 0.007 0.000 0.285 415 Q C -0.432 175.559 176.000 -0.014 0.000 1.097 415 Q CA -0.853 54.934 55.803 -0.027 0.000 0.802 415 Q CB 1.770 30.495 28.738 -0.023 0.000 1.444 415 Q HN 0.401 nan 8.270 nan 0.000 0.429 416 E N 1.127 121.318 120.200 -0.014 0.000 2.452 416 E HA 0.027 4.381 4.350 0.007 0.000 0.261 416 E C -0.830 175.774 176.600 0.007 0.000 0.987 416 E CA -0.043 56.356 56.400 -0.003 0.000 0.926 416 E CB 0.619 30.314 29.700 -0.008 0.000 0.934 416 E HN 0.359 nan 8.360 nan 0.000 0.452 417 R N 3.286 123.797 120.500 0.017 0.000 2.795 417 R HA 0.492 4.836 4.340 0.007 0.000 0.275 417 R C -0.534 175.796 176.300 0.049 0.000 0.981 417 R CA -0.804 55.319 56.100 0.037 0.000 0.917 417 R CB 1.725 32.043 30.300 0.030 0.000 1.202 417 R HN 0.624 nan 8.270 nan 0.000 0.469 418 R N 0.248 120.795 120.500 0.078 0.000 2.778 418 R HA 0.735 5.080 4.340 0.007 0.000 0.277 418 R C -0.483 175.885 176.300 0.114 0.000 0.977 418 R CA -0.700 55.435 56.100 0.058 0.000 0.950 418 R CB 1.764 32.073 30.300 0.014 0.000 1.165 418 R HN 0.875 nan 8.270 nan 0.000 0.474 419 C N -0.690 118.646 119.300 0.060 0.000 3.239 419 C HA 0.578 5.043 4.460 0.007 0.000 0.329 419 C C -1.062 173.918 174.990 -0.017 0.000 1.252 419 C CA -1.215 57.852 59.018 0.080 0.000 1.323 419 C CB 1.933 29.782 27.740 0.182 0.000 1.663 419 C HN 0.860 nan 8.230 nan 0.000 0.487 420 R N 1.707 122.179 120.500 -0.046 0.000 2.337 420 R HA 0.599 4.944 4.340 0.007 0.000 0.319 420 R C -1.009 175.263 176.300 -0.046 0.000 0.954 420 R CA -0.470 55.587 56.100 -0.072 0.000 0.840 420 R CB 2.001 32.245 30.300 -0.094 0.000 1.164 420 R HN 0.706 nan 8.270 nan 0.000 0.472 421 V N 5.175 125.048 119.914 -0.068 0.000 2.479 421 V HA 0.088 4.212 4.120 0.007 0.000 0.281 421 V C 0.317 176.404 176.094 -0.012 0.000 1.031 421 V CA 0.036 62.310 62.300 -0.042 0.000 1.038 421 V CB 0.934 32.689 31.823 -0.114 0.000 0.981 421 V HN 0.539 nan 8.190 nan 0.000 0.478 422 L N 5.404 126.637 121.223 0.016 0.000 2.298 422 L HA 0.561 4.905 4.340 0.007 0.000 0.284 422 L C -0.879 176.010 176.870 0.032 0.000 1.013 422 L CA -0.203 54.646 54.840 0.015 0.000 0.824 422 L CB 1.616 43.673 42.059 -0.002 0.000 1.221 422 L HN 0.656 nan 8.230 nan 0.000 0.418 423 D N 4.276 124.679 120.400 0.005 0.000 2.464 423 D HA 0.520 5.164 4.640 0.007 0.000 0.243 423 D C 0.714 177.000 176.300 -0.024 0.000 1.104 423 D CA 0.837 54.844 54.000 0.012 0.000 0.883 423 D CB 1.258 42.041 40.800 -0.029 0.000 1.050 423 D HN 0.876 nan 8.370 nan 0.000 0.524 424 G N 4.691 113.490 108.800 -0.002 0.000 2.574 424 G HA2 -0.322 3.642 3.960 0.007 0.000 0.301 424 G HA3 -0.322 3.642 3.960 0.007 0.000 0.301 424 G C 0.541 175.418 174.900 -0.038 0.000 1.166 424 G CA 0.565 45.658 45.100 -0.013 0.000 0.971 424 G HN 0.617 nan 8.290 nan 0.000 0.542 425 D N 1.183 121.556 120.400 -0.045 0.000 2.427 425 D HA 0.278 4.922 4.640 0.007 0.000 0.224 425 D C 0.370 176.583 176.300 -0.144 0.000 1.157 425 D CA 0.313 54.253 54.000 -0.100 0.000 0.828 425 D CB 0.252 41.052 40.800 0.000 0.000 0.974 425 D HN 0.361 nan 8.370 nan 0.000 0.498 426 K N 0.831 121.178 120.400 -0.088 0.000 2.318 426 K HA 0.489 4.814 4.320 0.007 0.000 0.249 426 K C 0.128 176.754 176.600 0.044 0.000 0.942 426 K CA -0.513 55.752 56.287 -0.037 0.000 0.808 426 K CB 2.699 35.133 32.500 -0.111 0.000 1.189 426 K HN 0.387 nan 8.250 nan 0.000 0.428 427 E N 1.221 121.504 120.200 0.139 0.000 2.433 427 E HA 0.651 5.005 4.350 0.007 0.000 0.278 427 E C -1.236 175.360 176.600 -0.006 0.000 0.976 427 E CA -1.020 55.441 56.400 0.102 0.000 0.793 427 E CB 2.280 31.965 29.700 -0.026 0.000 1.311 427 E HN 0.434 nan 8.360 nan 0.000 0.460 428 I N 1.019 121.462 120.570 -0.211 0.000 2.586 428 I HA 0.572 4.747 4.170 0.007 0.000 0.288 428 I C -1.498 174.464 176.117 -0.258 0.000 1.147 428 I CA -0.683 60.380 61.300 -0.394 0.000 1.047 428 I CB 1.628 39.077 38.000 -0.918 0.000 1.244 428 I HN 0.853 nan 8.210 nan 0.000 0.429 429 A N 8.319 131.028 122.820 -0.185 0.000 2.366 429 A HA 0.724 5.048 4.320 0.007 0.000 0.272 429 A C -0.989 176.521 177.584 -0.123 0.000 1.135 429 A CA -0.228 51.732 52.037 -0.128 0.000 0.804 429 A CB 0.399 19.341 19.000 -0.096 0.000 1.064 429 A HN 0.703 nan 8.150 nan 0.000 0.499 430 L N 1.763 122.933 121.223 -0.089 0.000 2.354 430 L HA 0.610 4.954 4.340 0.007 0.000 0.269 430 L C -0.190 176.663 176.870 -0.028 0.000 1.005 430 L CA -0.551 54.249 54.840 -0.066 0.000 0.819 430 L CB 2.552 44.575 42.059 -0.060 0.000 1.311 430 L HN 0.629 nan 8.230 nan 0.000 0.423 431 T N 3.002 117.545 114.554 -0.019 0.000 2.841 431 T HA 0.666 5.020 4.350 0.007 0.000 0.285 431 T C -0.720 173.987 174.700 0.011 0.000 0.991 431 T CA -0.413 61.686 62.100 -0.003 0.000 0.966 431 T CB 1.499 70.360 68.868 -0.011 0.000 0.962 431 T HN 0.119 nan 8.240 nan 0.000 0.438 432 L N 6.195 127.433 121.223 0.024 0.000 2.346 432 L HA 0.569 4.913 4.340 0.007 0.000 0.276 432 L C -2.072 174.823 176.870 0.041 0.000 1.006 432 L CA -2.020 52.845 54.840 0.042 0.000 0.817 432 L CB 1.625 43.718 42.059 0.056 0.000 1.272 432 L HN 0.360 nan 8.230 nan 0.000 0.421 433 P HA 0.279 nan 4.420 nan 0.000 0.277 433 P C -2.757 174.592 177.300 0.080 0.000 1.271 433 P CA -1.936 61.191 63.100 0.044 0.000 0.795 433 P CB -0.105 31.618 31.700 0.038 0.000 1.101 434 P HA -0.015 nan 4.420 nan 0.000 0.262 434 P C 0.335 177.805 177.300 0.283 0.000 1.182 434 P CA 1.109 64.280 63.100 0.119 0.000 0.761 434 P CB -0.287 31.432 31.700 0.032 0.000 0.795 435 S N 0.333 116.196 115.700 0.273 0.000 3.270 435 S HA -0.171 4.303 4.470 0.007 0.000 0.293 435 S C 1.026 176.005 174.600 0.632 0.000 1.278 435 S CA 1.056 59.550 58.200 0.491 0.000 1.038 435 S CB -2.005 61.501 63.200 0.511 0.000 1.218 435 S HN 0.880 nan 8.310 nan 0.000 0.659 436 G N 0.406 109.431 108.800 0.375 0.000 2.569 436 G HA2 0.591 4.555 3.960 0.007 0.000 0.249 436 G HA3 0.591 4.555 3.960 0.007 0.000 0.249 436 G C -0.181 174.995 174.900 0.459 0.000 1.216 436 G CA 0.225 45.542 45.100 0.361 0.000 0.845 436 G HN 1.025 nan 8.290 nan 0.000 0.568 437 A N 0.350 123.411 122.820 0.402 0.000 2.475 437 A HA 0.851 5.176 4.320 0.007 0.000 0.301 437 A C -0.272 177.296 177.584 -0.026 0.000 1.059 437 A CA -0.553 51.557 52.037 0.122 0.000 0.710 437 A CB 1.881 20.773 19.000 -0.181 0.000 1.288 437 A HN 0.965 nan 8.150 nan 0.000 0.408 438 S N 0.000 115.673 115.700 -0.046 0.000 2.540 438 S HA 0.753 5.227 4.470 0.007 0.000 0.275 438 S C -0.819 173.833 174.600 0.087 0.000 1.123 438 S CA -0.454 57.803 58.200 0.095 0.000 0.907 438 S CB 2.068 65.309 63.200 0.069 0.000 1.081 438 S HN 0.741 nan 8.310 nan 0.000 0.476 439 T N 2.639 117.276 114.554 0.139 0.000 2.809 439 T HA 0.523 4.877 4.350 0.007 0.000 0.284 439 T C -1.098 173.565 174.700 -0.062 0.000 0.992 439 T CA -0.393 61.708 62.100 0.003 0.000 0.957 439 T CB 0.980 69.783 68.868 -0.108 0.000 0.942 439 T HN 0.383 nan 8.240 nan 0.000 0.439 440 L N 5.176 126.420 121.223 0.035 0.000 2.296 440 L HA 0.679 5.023 4.340 0.007 0.000 0.286 440 L C -1.404 175.642 176.870 0.292 0.000 1.023 440 L CA -0.524 54.392 54.840 0.127 0.000 0.812 440 L CB 0.621 42.763 42.059 0.139 0.000 1.223 440 L HN 0.583 nan 8.230 nan 0.000 0.421 441 L N 5.681 127.053 121.223 0.249 0.000 2.341 441 L HA 0.718 5.063 4.340 0.007 0.000 0.278 441 L C -1.173 175.977 176.870 0.468 0.000 1.005 441 L CA -0.550 54.435 54.840 0.243 0.000 0.818 441 L CB 1.495 43.573 42.059 0.031 0.000 1.259 441 L HN 0.884 nan 8.230 nan 0.000 0.418 442 W N 2.219 123.563 121.300 0.074 0.000 3.057 442 W HA 0.715 5.379 4.660 0.007 0.000 0.328 442 W C -1.960 174.573 176.519 0.024 0.000 1.232 442 W CA -1.046 56.354 57.345 0.091 0.000 1.187 442 W CB 1.142 30.732 29.460 0.217 0.000 1.417 442 W HN 0.248 nan 8.180 nan 0.000 0.569 443 R N 1.915 122.467 120.500 0.087 0.000 2.807 443 R HA 0.333 4.677 4.340 0.007 0.000 0.276 443 R C -0.225 176.095 176.300 0.034 0.000 0.979 443 R CA -1.194 54.868 56.100 -0.063 0.000 0.928 443 R CB 2.356 32.648 30.300 -0.014 0.000 1.191 443 R HN 0.672 nan 8.270 nan 0.000 0.471 444 Q N 1.438 121.219 119.800 -0.033 0.000 2.454 444 Q HA 0.096 4.440 4.340 0.007 0.000 0.247 444 Q C -0.753 175.254 176.000 0.012 0.000 1.028 444 Q CA 0.004 55.808 55.803 0.003 0.000 0.910 444 Q CB 0.726 29.447 28.738 -0.028 0.000 1.276 444 Q HN 0.429 nan 8.270 nan 0.000 0.489 445 E N 0.245 120.450 120.200 0.009 0.000 2.392 445 E HA 0.452 4.806 4.350 0.007 0.000 0.259 445 E C -0.339 176.264 176.600 0.006 0.000 1.108 445 E CA 0.470 56.877 56.400 0.011 0.000 0.916 445 E CB 0.911 30.616 29.700 0.008 0.000 0.989 445 E HN 0.814 nan 8.360 nan 0.000 0.432 446 S N 0.000 115.705 115.700 0.009 0.000 2.498 446 S HA 0.000 4.474 4.470 0.007 0.000 0.327 446 S CA 0.000 nan 58.200 nan 0.000 1.107 446 S CB 0.000 nan 63.200 nan 0.000 0.593 446 S HN 0.000 nan 8.310 nan 0.000 0.517