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 2gti_1_A DATA FIRST_RESID 0 DATA SEQUENCE SSLENVVYNL VNAGHFDGRA GELPCAVIGE KVIAKIQNED VVVFKNNTPF DATA SEQUENCE PTNVAVELFA KRSIRPHPEL KLFRNLNIDV CWSHVLWDYA KDSVFCSSTY DATA SEQUENCE KVCKYTDLQC IESLNVLFDG RDNGALEAFK KCRNGVYINT TKIKSLSXIK DATA SEQUENCE GPQRADLNGV VVEKVGDSDV EFWFAVRKDG DDVIFSRTGS LEPSHXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXARG TIFTQSRLLS SFTPRSEXEK DFXDLDDDVF DATA SEQUENCE IAKYSLQDYA FEHVVYGSFN QKIIGGLHLL IGLARRQQKS NLVIQEFVTY DATA SEQUENCE DSSIHSYLIT DENSGSSKSV CTVIDLLLDD FVDIVKSLNL KCVSKVVNVN DATA SEQUENCE VDFKDFQFXL WCNEEKVXTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.565 174.600 -0.058 0.000 1.055 0 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 0 S CB 0.000 63.032 63.200 -0.280 0.000 0.593 1 S N 2.738 118.437 115.700 -0.002 0.000 2.632 1 S HA 0.592 5.062 4.470 0.000 0.000 0.267 1 S C 1.193 175.790 174.600 -0.005 0.000 1.276 1 S CA -0.561 57.633 58.200 -0.011 0.000 0.998 1 S CB 0.940 64.140 63.200 -0.000 0.000 0.953 1 S HN 1.306 nan 8.310 nan 0.000 0.547 2 L N 1.118 122.330 121.223 -0.019 0.000 1.990 2 L HA -0.075 4.265 4.340 0.000 0.000 0.213 2 L C 2.328 179.211 176.870 0.021 0.000 1.072 2 L CA 2.164 56.995 54.840 -0.015 0.000 0.755 2 L CB -1.343 40.704 42.059 -0.021 0.000 0.889 2 L HN 0.841 nan 8.230 nan 0.000 0.432 3 E N -0.278 119.937 120.200 0.026 0.000 2.118 3 E HA -0.246 4.104 4.350 0.000 0.000 0.195 3 E C 2.055 178.707 176.600 0.086 0.000 0.992 3 E CA 1.533 57.961 56.400 0.046 0.000 0.804 3 E CB -0.442 29.270 29.700 0.020 0.000 0.741 3 E HN 0.658 nan 8.360 nan 0.000 0.458 4 N N -0.346 118.404 118.700 0.084 0.000 2.171 4 N HA -0.108 4.632 4.740 0.000 0.000 0.184 4 N C 1.550 177.200 175.510 0.234 0.000 1.021 4 N CA 0.904 54.037 53.050 0.138 0.000 0.854 4 N CB -0.056 38.508 38.487 0.127 0.000 0.994 4 N HN -0.010 nan 8.380 nan 0.000 0.426 5 V N -0.095 119.937 119.914 0.197 0.000 2.287 5 V HA -0.198 3.923 4.120 0.000 0.000 0.248 5 V C 2.229 178.407 176.094 0.140 0.000 1.053 5 V CA 1.455 63.873 62.300 0.198 0.000 1.027 5 V CB -0.457 31.386 31.823 0.032 0.000 0.646 5 V HN 0.215 nan 8.190 nan 0.000 0.447 6 V N -1.095 118.880 119.914 0.102 0.000 2.427 6 V HA -0.279 3.841 4.120 0.000 0.000 0.248 6 V C 2.153 178.308 176.094 0.101 0.000 1.051 6 V CA 2.319 64.670 62.300 0.085 0.000 1.048 6 V CB -0.773 31.096 31.823 0.075 0.000 0.666 6 V HN 0.700 nan 8.190 nan 0.000 0.456 7 Y N 1.369 121.679 120.300 0.017 0.000 2.181 7 Y HA -0.212 4.338 4.550 0.000 0.000 0.288 7 Y C 2.500 178.385 175.900 -0.025 0.000 1.146 7 Y CA 2.000 60.097 58.100 -0.004 0.000 1.164 7 Y CB -0.338 38.114 38.460 -0.013 0.000 0.982 7 Y HN 0.275 nan 8.280 nan 0.000 0.515 8 N N 0.094 118.815 118.700 0.034 0.000 2.106 8 N HA -0.188 4.552 4.740 0.000 0.000 0.188 8 N C 1.833 177.263 175.510 -0.134 0.000 1.029 8 N CA 1.443 54.422 53.050 -0.119 0.000 0.848 8 N CB -0.380 38.058 38.487 -0.082 0.000 1.007 8 N HN 0.344 nan 8.380 nan 0.000 0.423 9 L N 1.512 122.717 121.223 -0.030 0.000 2.012 9 L HA -0.124 4.216 4.340 0.000 0.000 0.210 9 L C 2.207 179.063 176.870 -0.024 0.000 1.073 9 L CA 1.307 56.147 54.840 0.000 0.000 0.748 9 L CB -0.542 41.557 42.059 0.067 0.000 0.891 9 L HN -0.086 nan 8.230 nan 0.000 0.431 10 V N -0.257 119.620 119.914 -0.063 0.000 2.358 10 V HA -0.263 3.857 4.120 0.000 0.000 0.246 10 V C 1.952 177.958 176.094 -0.147 0.000 1.047 10 V CA 2.233 64.485 62.300 -0.081 0.000 1.035 10 V CB -0.759 31.015 31.823 -0.081 0.000 0.658 10 V HN 0.554 nan 8.190 nan 0.000 0.452 11 N N -0.397 118.136 118.700 -0.279 0.000 2.405 11 N HA 0.169 4.909 4.740 0.000 0.000 0.175 11 N C 1.331 176.729 175.510 -0.187 0.000 1.051 11 N CA 0.885 53.764 53.050 -0.284 0.000 0.899 11 N CB 0.098 38.281 38.487 -0.507 0.000 1.000 11 N HN 0.440 nan 8.380 nan 0.000 0.451 12 A N -0.745 121.970 122.820 -0.175 0.000 2.456 12 A HA 0.582 4.902 4.320 0.000 0.000 0.237 12 A C 1.546 179.141 177.584 0.018 0.000 1.217 12 A CA 0.474 52.441 52.037 -0.117 0.000 0.962 12 A CB 0.101 18.947 19.000 -0.257 0.000 1.079 12 A HN 0.197 nan 8.150 nan 0.000 0.536 13 G N -0.447 108.358 108.800 0.009 0.000 2.225 13 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 13 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 13 G C 0.154 175.121 174.900 0.112 0.000 0.988 13 G CA 1.204 46.353 45.100 0.082 0.000 0.625 13 G HN 1.913 nan 8.290 nan 0.000 0.527 14 H N -3.471 115.545 119.070 -0.090 0.000 2.932 14 H HA 0.605 5.161 4.556 0.000 0.000 0.307 14 H C -0.793 174.526 175.328 -0.016 0.000 1.391 14 H CA -1.166 54.823 56.048 -0.099 0.000 1.130 14 H CB 0.352 30.047 29.762 -0.113 0.000 1.836 14 H HN 0.397 nan 8.280 nan 0.000 0.522 15 F N 2.084 121.884 119.950 -0.250 0.000 2.494 15 F HA 0.160 4.687 4.527 0.000 0.000 0.369 15 F C 0.307 175.907 175.800 -0.332 0.000 1.098 15 F CA 0.093 57.949 58.000 -0.241 0.000 1.154 15 F CB 0.504 39.434 39.000 -0.118 0.000 1.103 15 F HN 0.632 nan 8.300 nan 0.000 0.549 16 D N 3.233 123.151 120.400 -0.804 0.000 2.355 16 D HA 0.147 4.787 4.640 0.000 0.000 0.206 16 D C 1.825 177.773 176.300 -0.586 0.000 1.010 16 D CA 1.230 54.882 54.000 -0.580 0.000 0.875 16 D CB 0.465 40.997 40.800 -0.446 0.000 0.966 16 D HN 0.838 nan 8.370 nan 0.000 0.512 17 G N 1.442 109.562 108.800 -1.133 0.000 2.176 17 G HA2 -0.288 3.672 3.960 0.000 0.000 0.232 17 G HA3 -0.288 3.672 3.960 0.000 0.000 0.232 17 G C 0.392 175.053 174.900 -0.399 0.000 0.986 17 G CA 0.210 44.864 45.100 -0.744 0.000 0.643 17 G HN 0.476 nan 8.290 nan 0.000 0.522 18 R N 0.305 120.583 120.500 -0.370 0.000 2.641 18 R HA 0.704 5.044 4.340 0.000 0.000 0.269 18 R C 0.519 176.764 176.300 -0.092 0.000 1.074 18 R CA 0.131 56.139 56.100 -0.155 0.000 1.133 18 R CB 0.692 30.947 30.300 -0.075 0.000 1.029 18 R HN 0.848 nan 8.270 nan 0.000 0.488 19 A N 1.085 123.862 122.820 -0.071 0.000 2.286 19 A HA 0.684 5.004 4.320 0.000 0.000 0.286 19 A C 0.393 177.782 177.584 -0.326 0.000 1.097 19 A CA 0.146 52.104 52.037 -0.131 0.000 0.821 19 A CB 0.637 19.570 19.000 -0.112 0.000 1.076 19 A HN 1.138 nan 8.150 nan 0.000 0.490 20 G N -0.028 108.464 108.800 -0.513 0.000 2.333 20 G HA2 0.432 4.392 3.960 0.000 0.000 0.330 20 G HA3 0.432 4.392 3.960 0.000 0.000 0.330 20 G C -1.416 173.012 174.900 -0.786 0.000 1.465 20 G CA -0.692 43.739 45.100 -1.116 0.000 0.996 20 G HN 0.839 nan 8.290 nan 0.000 0.655 21 E N -0.926 118.917 120.200 -0.595 0.000 2.366 21 E HA 0.584 4.934 4.350 0.000 0.000 0.278 21 E C -1.572 175.032 176.600 0.007 0.000 0.923 21 E CA -0.880 55.423 56.400 -0.161 0.000 0.761 21 E CB 2.776 32.413 29.700 -0.105 0.000 1.231 21 E HN 0.317 nan 8.360 nan 0.000 0.443 22 L N 2.855 124.140 121.223 0.103 0.000 2.385 22 L HA 0.454 4.794 4.340 0.000 0.000 0.273 22 L C -2.603 174.305 176.870 0.064 0.000 0.990 22 L CA -2.051 52.858 54.840 0.114 0.000 0.821 22 L CB 1.703 43.855 42.059 0.156 0.000 1.279 22 L HN 0.298 nan 8.230 nan 0.000 0.412 23 P HA 0.199 nan 4.420 nan 0.000 0.267 23 P C -1.012 176.309 177.300 0.036 0.000 1.205 23 P CA -0.142 62.977 63.100 0.031 0.000 0.765 23 P CB 0.501 32.216 31.700 0.025 0.000 0.828 24 C N 2.641 121.959 119.300 0.031 0.000 2.971 24 C HA 0.926 5.386 4.460 0.000 0.000 0.310 24 C C -0.133 174.872 174.990 0.026 0.000 1.285 24 C CA -0.418 58.620 59.018 0.033 0.000 1.593 24 C CB 1.635 29.396 27.740 0.034 0.000 2.076 24 C HN 0.604 nan 8.230 nan 0.000 0.472 25 A N 0.787 123.625 122.820 0.030 0.000 2.427 25 A HA 0.754 5.074 4.320 0.000 0.000 0.298 25 A C -1.404 176.200 177.584 0.034 0.000 1.036 25 A CA -0.265 51.788 52.037 0.026 0.000 0.701 25 A CB 0.994 20.009 19.000 0.024 0.000 1.250 25 A HN 0.729 nan 8.150 nan 0.000 0.412 26 V N 3.396 123.327 119.914 0.029 0.000 2.370 26 V HA 0.495 4.615 4.120 0.000 0.000 0.283 26 V C -0.406 175.707 176.094 0.032 0.000 1.023 26 V CA -0.084 62.239 62.300 0.038 0.000 0.857 26 V CB 0.995 32.836 31.823 0.029 0.000 0.985 26 V HN 0.690 nan 8.190 nan 0.000 0.443 27 I N 4.682 125.275 120.570 0.038 0.000 2.493 27 I HA 0.591 4.761 4.170 0.000 0.000 0.279 27 I C 0.941 177.076 176.117 0.030 0.000 1.045 27 I CA -0.056 61.261 61.300 0.028 0.000 1.106 27 I CB 1.350 39.364 38.000 0.023 0.000 1.216 27 I HN 0.832 nan 8.210 nan 0.000 0.459 28 G N 5.895 114.712 108.800 0.029 0.000 2.596 28 G HA2 -0.324 3.636 3.960 0.000 0.000 0.304 28 G HA3 -0.324 3.636 3.960 0.000 0.000 0.304 28 G C 0.569 175.495 174.900 0.042 0.000 1.189 28 G CA 0.744 45.861 45.100 0.029 0.000 0.986 28 G HN 0.843 nan 8.290 nan 0.000 0.548 29 E N 0.696 120.916 120.200 0.033 0.000 2.444 29 E HA 0.343 4.693 4.350 0.000 0.000 0.191 29 E C 0.477 177.100 176.600 0.040 0.000 1.041 29 E CA 0.032 56.459 56.400 0.045 0.000 0.883 29 E CB 0.132 29.838 29.700 0.011 0.000 1.024 29 E HN 0.477 nan 8.360 nan 0.000 0.470 30 K N 1.124 121.550 120.400 0.043 0.000 2.156 30 K HA 0.395 4.715 4.320 0.000 0.000 0.271 30 K C -1.034 175.624 176.600 0.096 0.000 0.995 30 K CA -0.693 55.622 56.287 0.047 0.000 0.890 30 K CB 2.535 35.049 32.500 0.023 0.000 1.073 30 K HN -0.098 nan 8.250 nan 0.000 0.454 31 V N 5.216 125.214 119.914 0.140 0.000 2.357 31 V HA 0.299 4.419 4.120 0.000 0.000 0.284 31 V C -0.394 175.758 176.094 0.097 0.000 1.018 31 V CA -0.848 61.534 62.300 0.138 0.000 0.841 31 V CB 1.110 33.051 31.823 0.197 0.000 0.991 31 V HN 0.600 nan 8.190 nan 0.000 0.437 32 I N 4.443 125.053 120.570 0.067 0.000 2.354 32 I HA 0.699 4.869 4.170 0.000 0.000 0.292 32 I C 0.414 176.561 176.117 0.049 0.000 0.989 32 I CA -0.526 60.805 61.300 0.052 0.000 1.188 32 I CB 1.398 39.420 38.000 0.038 0.000 1.342 32 I HN 0.635 nan 8.210 nan 0.000 0.457 33 A N 6.273 129.123 122.820 0.049 0.000 2.337 33 A HA 0.557 4.877 4.320 0.000 0.000 0.329 33 A C -0.099 177.509 177.584 0.040 0.000 1.146 33 A CA -0.776 51.290 52.037 0.048 0.000 0.800 33 A CB 1.102 20.135 19.000 0.054 0.000 1.220 33 A HN 0.685 nan 8.150 nan 0.000 0.472 34 K N 2.678 123.101 120.400 0.039 0.000 2.263 34 K HA 0.544 4.864 4.320 0.000 0.000 0.282 34 K C -1.383 175.239 176.600 0.036 0.000 1.089 34 K CA -0.020 56.287 56.287 0.032 0.000 0.907 34 K CB 0.108 32.625 32.500 0.028 0.000 1.148 34 K HN 0.642 nan 8.250 nan 0.000 0.470 35 I N 4.480 125.069 120.570 0.031 0.000 2.382 35 I HA 0.097 4.267 4.170 0.000 0.000 0.286 35 I C -0.294 175.836 176.117 0.023 0.000 1.002 35 I CA -0.710 60.608 61.300 0.029 0.000 1.135 35 I CB 1.761 39.776 38.000 0.025 0.000 1.288 35 I HN 0.707 nan 8.210 nan 0.000 0.448 36 Q N 4.155 123.969 119.800 0.024 0.000 2.463 36 Q HA -0.275 4.065 4.340 0.000 0.000 0.299 36 Q C 0.388 176.398 176.000 0.016 0.000 1.353 36 Q CA 0.863 56.677 55.803 0.019 0.000 0.828 36 Q CB -1.413 27.334 28.738 0.015 0.000 1.157 36 Q HN 0.829 nan 8.270 nan 0.000 0.436 37 N N -1.172 117.538 118.700 0.018 0.000 2.778 37 N HA -0.243 4.498 4.740 0.000 0.000 0.249 37 N C -0.674 174.845 175.510 0.014 0.000 1.069 37 N CA 1.745 54.804 53.050 0.015 0.000 0.831 37 N CB -0.117 38.377 38.487 0.012 0.000 1.142 37 N HN 0.705 nan 8.380 nan 0.000 0.573 38 E N 0.002 120.211 120.200 0.016 0.000 2.227 38 E HA 0.271 4.622 4.350 0.000 0.000 0.268 38 E C -1.349 175.262 176.600 0.018 0.000 0.907 38 E CA -0.788 55.621 56.400 0.015 0.000 0.786 38 E CB 0.764 30.472 29.700 0.014 0.000 1.191 38 E HN 0.098 nan 8.360 nan 0.000 0.411 39 D N 2.626 123.036 120.400 0.017 0.000 2.274 39 D HA 0.273 4.913 4.640 0.000 0.000 0.239 39 D C -1.034 175.278 176.300 0.020 0.000 1.104 39 D CA -0.174 53.838 54.000 0.020 0.000 0.840 39 D CB 1.814 42.625 40.800 0.018 0.000 1.100 39 D HN 0.137 nan 8.370 nan 0.000 0.477 40 V N 2.690 122.619 119.914 0.025 0.000 2.709 40 V HA 0.285 4.405 4.120 0.000 0.000 0.308 40 V C -0.769 175.345 176.094 0.032 0.000 1.062 40 V CA -0.685 61.630 62.300 0.025 0.000 0.901 40 V CB 2.163 34.000 31.823 0.024 0.000 1.003 40 V HN 0.260 nan 8.190 nan 0.000 0.425 41 V N 7.601 127.532 119.914 0.027 0.000 2.439 41 V HA 0.131 4.251 4.120 0.000 0.000 0.271 41 V C 1.132 177.252 176.094 0.044 0.000 1.040 41 V CA 0.731 63.051 62.300 0.033 0.000 1.002 41 V CB 1.048 32.879 31.823 0.012 0.000 1.000 41 V HN 0.951 nan 8.190 nan 0.000 0.477 42 V N 2.251 122.212 119.914 0.079 0.000 3.644 42 V HA 0.465 4.585 4.120 0.000 0.000 0.267 42 V C 0.097 176.297 176.094 0.176 0.000 1.277 42 V CA 0.295 62.659 62.300 0.107 0.000 1.096 42 V CB -0.196 31.693 31.823 0.111 0.000 0.828 42 V HN 0.550 nan 8.190 nan 0.000 0.446 43 F N 0.532 120.463 119.950 -0.032 0.000 2.635 43 F HA 0.657 5.185 4.527 0.000 0.000 0.314 43 F C -0.909 174.858 175.800 -0.055 0.000 1.119 43 F CA -1.070 56.882 58.000 -0.081 0.000 1.000 43 F CB 1.847 40.809 39.000 -0.063 0.000 1.278 43 F HN -0.184 nan 8.300 nan 0.000 0.446 44 K N 4.182 124.012 120.400 -0.951 0.000 2.450 44 K HA 0.292 4.612 4.320 0.000 0.000 0.257 44 K C -1.157 174.878 176.600 -0.942 0.000 0.953 44 K CA -0.839 55.065 56.287 -0.638 0.000 0.844 44 K CB 1.104 33.386 32.500 -0.363 0.000 1.103 44 K HN 0.621 nan 8.250 nan 0.000 0.429 45 N N 2.631 121.051 118.700 -0.466 0.000 2.401 45 N HA 0.068 4.808 4.740 0.000 0.000 0.255 45 N C -0.746 174.743 175.510 -0.034 0.000 1.110 45 N CA 0.233 53.213 53.050 -0.117 0.000 0.949 45 N CB 0.432 39.063 38.487 0.241 0.000 1.110 45 N HN 0.508 nan 8.380 nan 0.000 0.490 46 N N 0.824 119.527 118.700 0.005 0.000 2.338 46 N HA 0.080 4.820 4.740 0.000 0.000 0.251 46 N C -0.688 174.862 175.510 0.066 0.000 1.199 46 N CA -0.269 52.794 53.050 0.022 0.000 0.879 46 N CB 0.752 39.237 38.487 -0.003 0.000 1.159 46 N HN 0.633 nan 8.380 nan 0.000 0.514 47 T N -2.918 111.721 114.554 0.143 0.000 2.937 47 T HA 0.410 4.760 4.350 0.000 0.000 0.283 47 T C -1.919 172.801 174.700 0.033 0.000 1.012 47 T CA -1.630 60.547 62.100 0.129 0.000 0.997 47 T CB 1.877 70.966 68.868 0.367 0.000 1.136 47 T HN -0.181 nan 8.240 nan 0.000 0.551 48 P HA 0.255 nan 4.420 nan 0.000 0.255 48 P C -0.390 176.774 177.300 -0.227 0.000 1.248 48 P CA -0.180 62.780 63.100 -0.233 0.000 0.807 48 P CB -0.066 31.414 31.700 -0.366 0.000 1.150 49 F N 1.504 121.509 119.950 0.091 0.000 2.380 49 F HA 0.439 4.966 4.527 0.000 0.000 0.321 49 F C -1.743 174.107 175.800 0.083 0.000 1.103 49 F CA -2.841 55.219 58.000 0.100 0.000 1.067 49 F CB -0.817 38.252 39.000 0.115 0.000 1.265 49 F HN -0.291 nan 8.300 nan 0.000 0.517 50 P HA 0.065 nan 4.420 nan 0.000 0.269 50 P C 0.597 177.973 177.300 0.127 0.000 1.209 50 P CA 0.317 63.485 63.100 0.112 0.000 0.776 50 P CB 0.507 32.190 31.700 -0.028 0.000 0.876 51 T N 1.193 115.817 114.554 0.118 0.000 2.665 51 T HA -0.197 4.153 4.350 0.000 0.000 0.268 51 T C 1.548 176.302 174.700 0.091 0.000 1.035 51 T CA 1.976 64.175 62.100 0.165 0.000 1.151 51 T CB -0.810 68.145 68.868 0.146 0.000 0.862 51 T HN 0.627 nan 8.240 nan 0.000 0.438 52 N N 1.378 120.082 118.700 0.007 0.000 2.244 52 N HA -0.075 4.665 4.740 0.000 0.000 0.183 52 N C 1.798 177.243 175.510 -0.108 0.000 1.016 52 N CA 0.936 53.953 53.050 -0.056 0.000 0.866 52 N CB -0.693 37.750 38.487 -0.074 0.000 0.980 52 N HN 0.317 nan 8.380 nan 0.000 0.430 53 V N 1.315 121.166 119.914 -0.105 0.000 2.488 53 V HA -0.010 4.110 4.120 0.000 0.000 0.246 53 V C 2.836 178.850 176.094 -0.134 0.000 1.046 53 V CA 1.405 63.622 62.300 -0.139 0.000 1.053 53 V CB -0.839 30.908 31.823 -0.128 0.000 0.679 53 V HN 0.478 nan 8.190 nan 0.000 0.458 54 A N -0.379 122.436 122.820 -0.008 0.000 1.902 54 A HA -0.179 4.141 4.320 0.000 0.000 0.217 54 A C 2.440 179.850 177.584 -0.290 0.000 1.181 54 A CA 2.026 54.112 52.037 0.082 0.000 0.623 54 A CB -0.700 18.556 19.000 0.428 0.000 0.818 54 A HN 0.343 nan 8.150 nan 0.000 0.443 55 V N 0.046 119.581 119.914 -0.631 0.000 2.667 55 V HA -0.193 3.927 4.120 0.000 0.000 0.252 55 V C 2.267 178.116 176.094 -0.408 0.000 1.065 55 V CA 2.548 64.257 62.300 -0.985 0.000 1.083 55 V CB -0.313 31.067 31.823 -0.739 0.000 0.692 55 V HN 0.774 nan 8.190 nan 0.000 0.468 56 E N -0.366 119.669 120.200 -0.275 0.000 2.072 56 E HA -0.180 4.170 4.350 0.000 0.000 0.191 56 E C 2.182 178.657 176.600 -0.209 0.000 0.985 56 E CA 1.470 57.734 56.400 -0.226 0.000 0.801 56 E CB -0.153 29.412 29.700 -0.225 0.000 0.750 56 E HN 0.661 nan 8.360 nan 0.000 0.452 57 L N 0.167 121.290 121.223 -0.167 0.000 2.093 57 L HA -0.125 4.215 4.340 0.000 0.000 0.208 57 L C 2.473 179.358 176.870 0.026 0.000 1.085 57 L CA 0.872 55.666 54.840 -0.077 0.000 0.755 57 L CB -0.420 41.602 42.059 -0.062 0.000 0.904 57 L HN 0.229 nan 8.230 nan 0.000 0.435 58 F N 1.004 120.838 119.950 -0.192 0.000 2.146 58 F HA -0.148 4.379 4.527 0.000 0.000 0.298 58 F C 2.425 178.056 175.800 -0.281 0.000 1.096 58 F CA 1.138 58.873 58.000 -0.442 0.000 1.275 58 F CB -0.335 38.243 39.000 -0.702 0.000 1.008 58 F HN -0.028 nan 8.300 nan 0.000 0.480 59 A N 0.146 122.774 122.820 -0.320 0.000 1.972 59 A HA -0.190 4.130 4.320 0.000 0.000 0.219 59 A C 2.100 179.604 177.584 -0.133 0.000 1.169 59 A CA 1.682 53.567 52.037 -0.254 0.000 0.635 59 A CB -0.674 18.289 19.000 -0.061 0.000 0.810 59 A HN 0.491 nan 8.150 nan 0.000 0.446 60 K N -0.041 120.282 120.400 -0.128 0.000 2.404 60 K HA 0.028 4.348 4.320 0.000 0.000 0.194 60 K C 0.506 177.097 176.600 -0.015 0.000 1.023 60 K CA -0.234 56.026 56.287 -0.044 0.000 1.094 60 K CB 0.069 32.490 32.500 -0.133 0.000 0.841 60 K HN 0.686 nan 8.250 nan 0.000 0.523 61 R N 0.673 121.121 120.500 -0.087 0.000 2.756 61 R HA 0.066 4.406 4.340 0.000 0.000 0.264 61 R C -0.491 175.835 176.300 0.044 0.000 1.026 61 R CA 0.078 56.175 56.100 -0.005 0.000 1.121 61 R CB 0.250 30.486 30.300 -0.108 0.000 0.999 61 R HN -0.258 nan 8.270 nan 0.000 0.449 62 S N 1.780 117.555 115.700 0.124 0.000 2.531 62 S HA 0.109 4.579 4.470 0.000 0.000 0.279 62 S C 0.823 175.510 174.600 0.145 0.000 1.305 62 S CA -0.628 57.662 58.200 0.151 0.000 1.058 62 S CB 0.298 63.625 63.200 0.213 0.000 0.899 62 S HN 0.642 nan 8.310 nan 0.000 0.493 63 I N 0.740 121.338 120.570 0.047 0.000 3.974 63 I HA 0.333 4.503 4.170 0.000 0.000 0.334 63 I C 0.515 176.649 176.117 0.028 0.000 1.437 63 I CA -0.511 60.785 61.300 -0.007 0.000 1.113 63 I CB -0.114 37.744 38.000 -0.237 0.000 1.063 63 I HN 0.411 nan 8.210 nan 0.000 0.400 64 R N 0.572 121.133 120.500 0.103 0.000 2.674 64 R HA 0.741 5.081 4.340 0.000 0.000 0.266 64 R C -2.853 173.548 176.300 0.170 0.000 1.016 64 R CA -1.747 54.418 56.100 0.108 0.000 1.062 64 R CB -0.028 30.337 30.300 0.109 0.000 1.142 64 R HN -0.111 nan 8.270 nan 0.000 0.517 65 P HA 0.149 nan 4.420 nan 0.000 0.271 65 P C -1.448 176.017 177.300 0.275 0.000 1.216 65 P CA 0.013 63.192 63.100 0.132 0.000 0.776 65 P CB 0.563 32.352 31.700 0.148 0.000 0.881 66 H N -0.100 119.057 119.070 0.144 0.000 3.008 66 H HA 0.631 5.188 4.556 0.000 0.000 0.354 66 H C -3.086 172.002 175.328 -0.399 0.000 1.252 66 H CA -3.016 52.924 56.048 -0.180 0.000 1.117 66 H CB -0.086 29.681 29.762 0.009 0.000 1.857 66 H HN 0.090 nan 8.280 nan 0.000 0.547 67 P HA 0.002 nan 4.420 nan 0.000 0.266 67 P C -0.407 176.749 177.300 -0.239 0.000 1.195 67 P CA 0.165 62.972 63.100 -0.489 0.000 0.768 67 P CB 0.516 31.918 31.700 -0.497 0.000 0.838 68 E N 1.748 121.801 120.200 -0.245 0.000 2.452 68 E HA -0.054 4.296 4.350 0.000 0.000 0.261 68 E C 1.134 177.574 176.600 -0.267 0.000 0.987 68 E CA -0.025 56.274 56.400 -0.168 0.000 0.926 68 E CB 0.247 29.863 29.700 -0.141 0.000 0.934 68 E HN 0.426 nan 8.360 nan 0.000 0.452 69 L N 3.428 124.558 121.223 -0.154 0.000 2.187 69 L HA -0.251 4.090 4.340 0.000 0.000 0.213 69 L C 2.428 179.132 176.870 -0.276 0.000 1.100 69 L CA 1.386 56.048 54.840 -0.296 0.000 0.765 69 L CB -0.696 41.128 42.059 -0.392 0.000 0.904 69 L HN 0.575 nan 8.230 nan 0.000 0.437 70 K N 0.587 120.887 120.400 -0.167 0.000 2.209 70 K HA -0.155 4.166 4.320 0.000 0.000 0.204 70 K C 1.904 178.458 176.600 -0.077 0.000 1.048 70 K CA 1.218 57.455 56.287 -0.083 0.000 0.940 70 K CB -0.311 32.167 32.500 -0.036 0.000 0.729 70 K HN 0.329 nan 8.250 nan 0.000 0.451 71 L N 0.008 121.102 121.223 -0.215 0.000 2.056 71 L HA -0.079 4.261 4.340 0.000 0.000 0.207 71 L C 2.308 179.137 176.870 -0.068 0.000 1.078 71 L CA 1.016 55.726 54.840 -0.217 0.000 0.749 71 L CB -0.469 41.325 42.059 -0.440 0.000 0.901 71 L HN 0.035 nan 8.230 nan 0.000 0.433 72 F N 0.333 120.326 119.950 0.071 0.000 2.186 72 F HA -0.119 4.408 4.527 0.000 0.000 0.299 72 F C 2.724 178.654 175.800 0.217 0.000 1.090 72 F CA 0.935 59.030 58.000 0.159 0.000 1.307 72 F CB -0.772 38.295 39.000 0.112 0.000 1.019 72 F HN -0.062 nan 8.300 nan 0.000 0.489 73 R N 0.179 120.871 120.500 0.319 0.000 2.081 73 R HA -0.153 4.187 4.340 0.000 0.000 0.235 73 R C 1.843 178.255 176.300 0.186 0.000 1.131 73 R CA 1.471 57.724 56.100 0.254 0.000 0.960 73 R CB -0.623 29.744 30.300 0.111 0.000 0.856 73 R HN 0.249 nan 8.270 nan 0.000 0.436 74 N N 0.786 119.585 118.700 0.164 0.000 2.289 74 N HA -0.100 4.640 4.740 0.000 0.000 0.184 74 N C 1.503 177.100 175.510 0.145 0.000 1.016 74 N CA 0.994 54.129 53.050 0.142 0.000 0.872 74 N CB -0.024 38.558 38.487 0.159 0.000 0.973 74 N HN 0.225 nan 8.380 nan 0.000 0.433 75 L N -0.059 121.288 121.223 0.207 0.000 2.592 75 L HA 0.159 4.499 4.340 0.000 0.000 0.227 75 L C -0.325 176.663 176.870 0.196 0.000 1.127 75 L CA 0.013 54.982 54.840 0.215 0.000 0.884 75 L CB -0.504 41.736 42.059 0.302 0.000 1.065 75 L HN 0.159 nan 8.230 nan 0.000 0.457 76 N N 0.106 118.915 118.700 0.182 0.000 2.758 76 N HA -0.189 4.552 4.740 0.000 0.000 0.248 76 N C -0.408 175.179 175.510 0.127 0.000 1.076 76 N CA -0.115 53.015 53.050 0.133 0.000 0.696 76 N CB -1.082 37.457 38.487 0.087 0.000 0.979 76 N HN 0.072 nan 8.380 nan 0.000 0.550 77 I N 1.019 121.705 120.570 0.194 0.000 2.618 77 I HA -0.052 4.118 4.170 0.000 0.000 0.284 77 I C 1.478 177.570 176.117 -0.042 0.000 1.146 77 I CA 0.395 61.767 61.300 0.119 0.000 1.425 77 I CB 0.639 38.765 38.000 0.209 0.000 1.383 77 I HN 0.167 nan 8.210 nan 0.000 0.562 78 D N 4.104 124.457 120.400 -0.078 0.000 2.324 78 D HA 0.154 4.794 4.640 0.000 0.000 0.212 78 D C 0.104 176.289 176.300 -0.191 0.000 0.984 78 D CA 0.750 54.669 54.000 -0.135 0.000 0.885 78 D CB 0.951 41.705 40.800 -0.077 0.000 0.996 78 D HN 0.268 nan 8.370 nan 0.000 0.505 79 V N 0.168 119.978 119.914 -0.175 0.000 3.147 79 V HA 0.298 4.418 4.120 0.000 0.000 0.299 79 V C -1.599 174.379 176.094 -0.194 0.000 1.302 79 V CA -0.829 61.364 62.300 -0.180 0.000 1.015 79 V CB 2.121 33.873 31.823 -0.119 0.000 1.086 79 V HN 0.078 nan 8.190 nan 0.000 0.437 80 C N 4.197 123.368 119.300 -0.216 0.000 2.350 80 C HA 0.471 4.931 4.460 0.000 0.000 0.348 80 C C -0.437 174.494 174.990 -0.098 0.000 1.260 80 C CA -0.561 58.290 59.018 -0.278 0.000 1.966 80 C CB 0.740 28.076 27.740 -0.674 0.000 2.380 80 C HN 0.921 nan 8.230 nan 0.000 0.535 81 W N 2.912 124.114 121.300 -0.164 0.000 2.437 81 W HA 0.380 5.040 4.660 0.000 0.000 0.312 81 W C 0.928 177.594 176.519 0.246 0.000 1.242 81 W CA 0.510 57.851 57.345 -0.006 0.000 1.340 81 W CB 0.379 29.675 29.460 -0.275 0.000 1.327 81 W HN 0.957 nan 8.180 nan 0.000 0.476 82 S N 2.988 118.479 115.700 -0.349 0.000 3.476 82 S HA -0.300 4.170 4.470 0.000 0.000 0.309 82 S C -0.283 174.315 174.600 -0.003 0.000 1.222 82 S CA 1.689 59.660 58.200 -0.382 0.000 0.922 82 S CB -2.602 60.102 63.200 -0.828 0.000 1.023 82 S HN 0.891 nan 8.310 nan 0.000 0.591 83 H N -2.774 116.230 119.070 -0.111 0.000 2.981 83 H HA 0.804 5.360 4.556 0.000 0.000 0.327 83 H C -1.268 174.034 175.328 -0.044 0.000 1.342 83 H CA -0.520 55.495 56.048 -0.055 0.000 1.123 83 H CB 1.388 31.144 29.762 -0.010 0.000 1.851 83 H HN 0.319 nan 8.280 nan 0.000 0.531 84 V N 1.987 121.852 119.914 -0.081 0.000 2.709 84 V HA 0.488 4.609 4.120 0.000 0.000 0.308 84 V C -1.132 174.950 176.094 -0.020 0.000 1.062 84 V CA -0.794 61.437 62.300 -0.114 0.000 0.901 84 V CB 1.599 33.407 31.823 -0.025 0.000 1.003 84 V HN 0.660 nan 8.190 nan 0.000 0.425 85 L N 6.394 127.602 121.223 -0.025 0.000 2.296 85 L HA 0.504 4.844 4.340 0.000 0.000 0.286 85 L C -0.571 176.406 176.870 0.179 0.000 1.023 85 L CA -0.365 54.493 54.840 0.030 0.000 0.812 85 L CB 1.566 43.562 42.059 -0.106 0.000 1.223 85 L HN 0.671 nan 8.230 nan 0.000 0.421 86 W N 4.532 125.846 121.300 0.023 0.000 2.361 86 W HA 0.168 4.829 4.660 0.000 0.000 0.309 86 W C -0.631 175.863 176.519 -0.042 0.000 1.122 86 W CA -0.263 57.061 57.345 -0.036 0.000 1.208 86 W CB 1.634 30.981 29.460 -0.188 0.000 1.246 86 W HN 0.473 nan 8.180 nan 0.000 0.490 87 D N 5.240 125.344 120.400 -0.494 0.000 2.428 87 D HA 0.045 4.685 4.640 0.000 0.000 0.221 87 D C 0.472 176.613 176.300 -0.265 0.000 1.123 87 D CA -0.265 53.606 54.000 -0.215 0.000 0.869 87 D CB 0.335 41.057 40.800 -0.130 0.000 1.032 87 D HN 0.339 nan 8.370 nan 0.000 0.506 88 Y N 2.001 122.407 120.300 0.177 0.000 2.421 88 Y HA -0.064 4.486 4.550 0.000 0.000 0.292 88 Y C 2.306 178.310 175.900 0.173 0.000 1.136 88 Y CA 0.988 59.265 58.100 0.296 0.000 1.255 88 Y CB 0.030 38.692 38.460 0.337 0.000 0.991 88 Y HN 0.547 nan 8.280 nan 0.000 0.552 89 A N -0.226 122.746 122.820 0.254 0.000 1.930 89 A HA -0.103 4.217 4.320 0.000 0.000 0.215 89 A C 2.124 179.789 177.584 0.134 0.000 1.176 89 A CA 1.279 53.428 52.037 0.187 0.000 0.632 89 A CB -0.306 18.808 19.000 0.189 0.000 0.819 89 A HN 0.344 nan 8.150 nan 0.000 0.445 90 K N -1.153 119.306 120.400 0.097 0.000 2.243 90 K HA -0.065 4.255 4.320 0.000 0.000 0.201 90 K C -0.028 176.558 176.600 -0.023 0.000 1.051 90 K CA 0.920 57.239 56.287 0.053 0.000 0.970 90 K CB 0.138 32.677 32.500 0.065 0.000 0.755 90 K HN 0.255 nan 8.250 nan 0.000 0.465 91 D N -0.114 120.250 120.400 -0.060 0.000 2.835 91 D HA -0.147 4.493 4.640 0.000 0.000 0.230 91 D C -1.225 174.954 176.300 -0.202 0.000 1.130 91 D CA 1.009 55.018 54.000 0.016 0.000 0.738 91 D CB -1.259 39.604 40.800 0.106 0.000 1.090 91 D HN 0.198 nan 8.370 nan 0.000 0.433 92 S N -2.184 113.023 115.700 -0.821 0.000 2.703 92 S HA 0.641 5.111 4.470 0.000 0.000 0.273 92 S C -0.712 173.091 174.600 -1.329 0.000 1.178 92 S CA -0.208 57.408 58.200 -0.973 0.000 0.838 92 S CB 1.248 64.277 63.200 -0.285 0.000 1.178 92 S HN 0.173 nan 8.310 nan 0.000 0.494 93 V N 3.158 122.707 119.914 -0.608 0.000 3.051 93 V HA 0.260 4.380 4.120 0.000 0.000 0.306 93 V C 1.223 177.282 176.094 -0.057 0.000 1.083 93 V CA 0.186 62.370 62.300 -0.195 0.000 1.104 93 V CB 0.693 32.615 31.823 0.167 0.000 1.027 93 V HN 0.865 nan 8.190 nan 0.000 0.483 94 F N 2.916 122.782 119.950 -0.139 0.000 2.022 94 F HA -0.028 4.500 4.527 0.000 0.000 0.293 94 F C 1.367 177.122 175.800 -0.075 0.000 1.142 94 F CA 0.306 58.239 58.000 -0.112 0.000 1.177 94 F CB -0.338 38.608 39.000 -0.091 0.000 0.982 94 F HN 0.406 nan 8.300 nan 0.000 0.473 95 C N 1.646 120.682 119.300 -0.440 0.000 2.534 95 C HA 0.302 4.762 4.460 0.000 0.000 0.385 95 C C 2.099 177.002 174.990 -0.144 0.000 1.264 95 C CA 0.177 58.895 59.018 -0.500 0.000 2.342 95 C CB 0.642 28.118 27.740 -0.439 0.000 2.564 95 C HN 0.631 nan 8.230 nan 0.000 0.603 96 S N 0.695 116.319 115.700 -0.127 0.000 2.522 96 S HA 0.035 4.505 4.470 0.000 0.000 0.227 96 S C 0.515 175.202 174.600 0.145 0.000 0.986 96 S CA 0.290 58.485 58.200 -0.008 0.000 0.929 96 S CB -0.091 63.059 63.200 -0.085 0.000 0.769 96 S HN 0.705 nan 8.310 nan 0.000 0.529 97 S N 0.484 116.221 115.700 0.061 0.000 2.627 97 S HA 0.732 5.202 4.470 0.000 0.000 0.283 97 S C -0.398 174.208 174.600 0.011 0.000 1.127 97 S CA -0.544 57.700 58.200 0.074 0.000 0.863 97 S CB 2.116 65.335 63.200 0.030 0.000 1.121 97 S HN 0.645 nan 8.310 nan 0.000 0.479 98 T N -0.753 113.803 114.554 0.004 0.000 2.910 98 T HA 0.771 5.121 4.350 0.000 0.000 0.287 98 T C -1.721 173.008 174.700 0.050 0.000 1.050 98 T CA -0.641 61.442 62.100 -0.029 0.000 1.011 98 T CB 1.481 70.292 68.868 -0.096 0.000 1.195 98 T HN 0.551 nan 8.240 nan 0.000 0.540 99 Y N 0.322 120.533 120.300 -0.147 0.000 2.362 99 Y HA 0.435 4.986 4.550 0.000 0.000 0.326 99 Y C -0.011 175.751 175.900 -0.231 0.000 1.083 99 Y CA -0.952 57.059 58.100 -0.149 0.000 1.073 99 Y CB 1.304 39.698 38.460 -0.111 0.000 1.211 99 Y HN 0.982 nan 8.280 nan 0.000 0.433 100 K N 3.429 123.434 120.400 -0.660 0.000 3.096 100 K HA -0.179 4.141 4.320 0.000 0.000 0.266 100 K C -0.435 175.961 176.600 -0.340 0.000 1.043 100 K CA 0.963 56.926 56.287 -0.541 0.000 0.758 100 K CB -1.386 30.717 32.500 -0.662 0.000 1.260 100 K HN 0.498 nan 8.250 nan 0.000 0.481 101 V N -2.069 117.687 119.914 -0.263 0.000 3.279 101 V HA 0.063 4.183 4.120 0.000 0.000 0.213 101 V C 0.216 176.185 176.094 -0.208 0.000 1.335 101 V CA 0.809 62.984 62.300 -0.209 0.000 1.317 101 V CB 1.585 33.305 31.823 -0.172 0.000 1.209 101 V HN 0.513 nan 8.190 nan 0.000 0.525 102 C N 1.895 121.081 119.300 -0.190 0.000 2.346 102 C HA 0.467 4.927 4.460 0.000 0.000 0.326 102 C C 1.697 176.614 174.990 -0.123 0.000 1.224 102 C CA -0.925 57.991 59.018 -0.170 0.000 1.408 102 C CB 0.871 28.503 27.740 -0.181 0.000 2.089 102 C HN 0.400 nan 8.230 nan 0.000 0.456 103 K N 2.875 123.215 120.400 -0.100 0.000 2.052 103 K HA -0.231 4.089 4.320 0.000 0.000 0.215 103 K C 1.325 177.910 176.600 -0.025 0.000 1.053 103 K CA 2.080 58.329 56.287 -0.064 0.000 0.934 103 K CB -0.779 31.699 32.500 -0.037 0.000 0.717 103 K HN 0.928 nan 8.250 nan 0.000 0.450 104 Y N 1.934 122.177 120.300 -0.095 0.000 2.293 104 Y HA -0.199 4.351 4.550 0.000 0.000 0.291 104 Y C 2.251 178.122 175.900 -0.048 0.000 1.137 104 Y CA 2.039 60.101 58.100 -0.062 0.000 1.202 104 Y CB -0.016 38.410 38.460 -0.057 0.000 0.990 104 Y HN 0.314 nan 8.280 nan 0.000 0.537 105 T N -3.742 110.799 114.554 -0.022 0.000 3.001 105 T HA 0.127 4.477 4.350 0.000 0.000 0.251 105 T C 0.232 174.897 174.700 -0.060 0.000 1.040 105 T CA -0.185 61.888 62.100 -0.045 0.000 0.985 105 T CB -0.214 68.605 68.868 -0.082 0.000 1.011 105 T HN -0.061 nan 8.240 nan 0.000 0.509 106 D N 2.032 122.379 120.400 -0.088 0.000 2.488 106 D HA 0.216 4.856 4.640 0.000 0.000 0.238 106 D C 0.093 176.377 176.300 -0.028 0.000 1.138 106 D CA 0.088 54.041 54.000 -0.078 0.000 0.873 106 D CB 0.688 41.393 40.800 -0.158 0.000 1.183 106 D HN 0.365 nan 8.370 nan 0.000 0.458 107 L N 2.430 123.695 121.223 0.069 0.000 2.371 107 L HA 0.083 4.423 4.340 0.000 0.000 0.272 107 L C 1.808 178.769 176.870 0.151 0.000 1.124 107 L CA -0.283 54.619 54.840 0.103 0.000 0.816 107 L CB 0.740 42.879 42.059 0.132 0.000 1.129 107 L HN 0.318 nan 8.230 nan 0.000 0.448 108 Q N 1.242 121.097 119.800 0.092 0.000 2.187 108 Q HA -0.008 4.332 4.340 0.000 0.000 0.199 108 Q C 0.378 176.480 176.000 0.170 0.000 0.957 108 Q CA 0.686 56.547 55.803 0.098 0.000 0.857 108 Q CB 0.267 29.030 28.738 0.042 0.000 0.929 108 Q HN 0.647 nan 8.270 nan 0.000 0.453 109 C N 0.522 119.899 119.300 0.129 0.000 2.396 109 C HA 0.598 5.058 4.460 0.000 0.000 0.321 109 C C -0.221 174.788 174.990 0.032 0.000 1.233 109 C CA -0.787 58.286 59.018 0.091 0.000 1.440 109 C CB 0.376 28.146 27.740 0.050 0.000 2.110 109 C HN 0.529 nan 8.230 nan 0.000 0.473 110 I N 1.922 122.466 120.570 -0.044 0.000 4.160 110 I HA 0.384 4.554 4.170 0.000 0.000 0.325 110 I C 1.232 177.300 176.117 -0.081 0.000 1.455 110 I CA 0.279 61.504 61.300 -0.124 0.000 1.142 110 I CB -0.738 37.050 38.000 -0.354 0.000 1.262 110 I HN 0.666 nan 8.210 nan 0.000 0.483 111 E N 1.993 122.173 120.200 -0.033 0.000 2.086 111 E HA -0.263 4.087 4.350 0.000 0.000 0.205 111 E C 1.796 178.392 176.600 -0.006 0.000 1.027 111 E CA 2.312 58.707 56.400 -0.009 0.000 0.830 111 E CB -0.129 29.574 29.700 0.004 0.000 0.751 111 E HN 0.745 nan 8.360 nan 0.000 0.456 112 S N -0.064 115.632 115.700 -0.008 0.000 2.575 112 S HA 0.119 4.589 4.470 0.000 0.000 0.215 112 S C 0.874 175.473 174.600 -0.001 0.000 0.966 112 S CA -0.333 57.865 58.200 -0.003 0.000 0.911 112 S CB -0.070 63.129 63.200 -0.003 0.000 0.780 112 S HN 0.010 nan 8.310 nan 0.000 0.514 113 L N 1.643 122.858 121.223 -0.013 0.000 2.456 113 L HA 0.377 4.717 4.340 0.000 0.000 0.257 113 L C 0.174 177.049 176.870 0.008 0.000 1.162 113 L CA -0.714 54.116 54.840 -0.016 0.000 0.808 113 L CB 0.056 42.087 42.059 -0.046 0.000 1.136 113 L HN 0.082 nan 8.230 nan 0.000 0.466 114 N N 0.463 119.173 118.700 0.016 0.000 2.415 114 N HA 0.228 4.968 4.740 0.000 0.000 0.250 114 N C -0.959 174.570 175.510 0.032 0.000 1.127 114 N CA -0.084 53.002 53.050 0.061 0.000 0.945 114 N CB 0.655 39.186 38.487 0.073 0.000 1.196 114 N HN 0.219 nan 8.380 nan 0.000 0.499 115 V N 3.451 123.398 119.914 0.054 0.000 2.439 115 V HA 0.290 4.411 4.120 0.000 0.000 0.282 115 V C 0.009 176.008 176.094 -0.158 0.000 1.039 115 V CA -0.935 61.285 62.300 -0.134 0.000 0.913 115 V CB 1.344 32.975 31.823 -0.319 0.000 0.983 115 V HN 0.415 nan 8.190 nan 0.000 0.460 116 L N 6.115 127.189 121.223 -0.247 0.000 2.265 116 L HA 0.575 4.915 4.340 0.000 0.000 0.288 116 L C -0.963 175.793 176.870 -0.190 0.000 1.058 116 L CA 0.434 55.189 54.840 -0.142 0.000 0.809 116 L CB 0.217 42.122 42.059 -0.257 0.000 1.179 116 L HN 0.447 nan 8.230 nan 0.000 0.429 117 F N 3.715 123.740 119.950 0.124 0.000 2.426 117 F HA 0.362 4.889 4.527 0.000 0.000 0.348 117 F C 0.214 175.955 175.800 -0.097 0.000 1.124 117 F CA -0.684 57.395 58.000 0.131 0.000 1.008 117 F CB 1.386 40.467 39.000 0.135 0.000 1.139 117 F HN 0.432 nan 8.300 nan 0.000 0.452 118 D N 2.563 122.971 120.400 0.014 0.000 2.317 118 D HA 0.165 4.805 4.640 0.000 0.000 0.234 118 D C 1.274 177.473 176.300 -0.169 0.000 1.112 118 D CA -0.058 53.814 54.000 -0.215 0.000 0.840 118 D CB 1.966 42.553 40.800 -0.354 0.000 1.078 118 D HN 0.781 nan 8.370 nan 0.000 0.486 119 G N 3.865 112.410 108.800 -0.425 0.000 2.532 119 G HA2 -0.291 3.669 3.960 0.000 0.000 0.222 119 G HA3 -0.291 3.669 3.960 0.000 0.000 0.222 119 G C 1.465 176.377 174.900 0.020 0.000 1.102 119 G CA 0.469 45.459 45.100 -0.183 0.000 0.742 119 G HN 0.519 nan 8.290 nan 0.000 0.577 120 R N 0.109 120.602 120.500 -0.011 0.000 2.276 120 R HA 0.067 4.407 4.340 0.000 0.000 0.203 120 R C -0.177 176.163 176.300 0.068 0.000 1.017 120 R CA 0.322 56.442 56.100 0.034 0.000 1.010 120 R CB 0.169 30.485 30.300 0.026 0.000 0.900 120 R HN 0.268 nan 8.270 nan 0.000 0.469 121 D N 0.954 121.413 120.400 0.097 0.000 2.225 121 D HA 0.021 4.661 4.640 0.000 0.000 0.248 121 D C -0.559 175.899 176.300 0.262 0.000 1.096 121 D CA -0.325 53.782 54.000 0.179 0.000 0.863 121 D CB 0.968 41.913 40.800 0.240 0.000 1.156 121 D HN -0.075 nan 8.370 nan 0.000 0.450 122 N N 0.351 119.188 118.700 0.228 0.000 2.412 122 N HA 0.151 4.891 4.740 0.000 0.000 0.258 122 N C 1.227 176.940 175.510 0.339 0.000 1.236 122 N CA 1.325 54.509 53.050 0.223 0.000 0.882 122 N CB 0.399 38.986 38.487 0.165 0.000 1.066 122 N HN 0.615 nan 8.380 nan 0.000 0.465 123 G N 1.734 110.679 108.800 0.241 0.000 2.176 123 G HA2 -0.311 3.649 3.960 0.000 0.000 0.253 123 G HA3 -0.311 3.649 3.960 0.000 0.000 0.253 123 G C 1.034 175.920 174.900 -0.023 0.000 0.979 123 G CA 0.772 45.994 45.100 0.204 0.000 0.641 123 G HN 0.927 nan 8.290 nan 0.000 0.530 124 A N -0.196 122.669 122.820 0.075 0.000 1.883 124 A HA 0.222 4.542 4.320 0.000 0.000 0.217 124 A C 2.372 179.915 177.584 -0.068 0.000 1.186 124 A CA 2.331 54.333 52.037 -0.059 0.000 0.624 124 A CB -0.320 18.860 19.000 0.299 0.000 0.822 124 A HN 1.281 nan 8.150 nan 0.000 0.444 125 L N 0.001 121.256 121.223 0.054 0.000 2.046 125 L HA -0.126 4.214 4.340 0.000 0.000 0.208 125 L C 2.266 179.007 176.870 -0.215 0.000 1.077 125 L CA 2.622 57.374 54.840 -0.147 0.000 0.747 125 L CB -0.676 41.284 42.059 -0.165 0.000 0.896 125 L HN 0.613 nan 8.230 nan 0.000 0.432 126 E N -0.795 119.300 120.200 -0.175 0.000 2.077 126 E HA -0.218 4.132 4.350 0.000 0.000 0.193 126 E C 2.105 178.536 176.600 -0.282 0.000 0.989 126 E CA 1.082 57.375 56.400 -0.179 0.000 0.800 126 E CB -0.142 29.503 29.700 -0.092 0.000 0.746 126 E HN 0.594 nan 8.360 nan 0.000 0.452 127 A N 0.712 123.286 122.820 -0.409 0.000 1.902 127 A HA -0.192 4.128 4.320 0.000 0.000 0.217 127 A C 1.996 179.066 177.584 -0.856 0.000 1.181 127 A CA 1.379 53.087 52.037 -0.549 0.000 0.623 127 A CB -0.902 17.535 19.000 -0.939 0.000 0.818 127 A HN 0.518 nan 8.150 nan 0.000 0.443 128 F N 0.932 120.057 119.950 -1.375 0.000 2.095 128 F HA -0.154 4.373 4.527 0.000 0.000 0.298 128 F C 2.005 177.388 175.800 -0.696 0.000 1.104 128 F CA 2.171 59.272 58.000 -1.500 0.000 1.232 128 F CB -0.308 38.109 39.000 -0.972 0.000 0.987 128 F HN 0.132 nan 8.300 nan 0.000 0.475 129 K N -0.028 119.988 120.400 -0.641 0.000 2.360 129 K HA -0.138 4.182 4.320 0.000 0.000 0.201 129 K C 1.705 178.039 176.600 -0.443 0.000 1.046 129 K CA 1.282 57.230 56.287 -0.565 0.000 0.945 129 K CB -0.110 32.202 32.500 -0.314 0.000 0.750 129 K HN 0.339 nan 8.250 nan 0.000 0.464 130 K N 0.221 120.387 120.400 -0.390 0.000 2.361 130 K HA 0.045 4.365 4.320 0.000 0.000 0.194 130 K C 0.870 177.336 176.600 -0.224 0.000 1.032 130 K CA -0.047 56.090 56.287 -0.251 0.000 1.048 130 K CB 0.301 32.702 32.500 -0.165 0.000 0.842 130 K HN 0.239 nan 8.250 nan 0.000 0.526 131 C N -0.041 119.077 119.300 -0.304 0.000 2.649 131 C HA 0.289 4.749 4.460 0.000 0.000 0.377 131 C C 1.773 176.679 174.990 -0.140 0.000 1.321 131 C CA -0.762 58.169 59.018 -0.145 0.000 2.368 131 C CB 1.141 28.876 27.740 -0.009 0.000 2.597 131 C HN 0.455 nan 8.230 nan 0.000 0.678 132 R N 1.241 121.710 120.500 -0.051 0.000 2.075 132 R HA 0.132 4.472 4.340 0.000 0.000 0.220 132 R C -0.040 176.246 176.300 -0.024 0.000 1.118 132 R CA 0.872 56.943 56.100 -0.048 0.000 0.986 132 R CB 0.010 30.297 30.300 -0.021 0.000 0.884 132 R HN 0.874 nan 8.270 nan 0.000 0.439 133 N N -0.201 118.522 118.700 0.037 0.000 2.371 133 N HA 0.398 5.138 4.740 0.000 0.000 0.291 133 N C -1.080 174.552 175.510 0.205 0.000 1.053 133 N CA -0.165 52.939 53.050 0.089 0.000 0.870 133 N CB 2.214 40.745 38.487 0.072 0.000 1.503 133 N HN 0.362 nan 8.380 nan 0.000 0.485 134 G N -0.279 108.703 108.800 0.304 0.000 2.441 134 G HA2 0.484 4.444 3.960 0.000 0.000 0.294 134 G HA3 0.484 4.444 3.960 0.000 0.000 0.294 134 G C -1.937 173.342 174.900 0.633 0.000 1.393 134 G CA -0.376 45.040 45.100 0.527 0.000 0.796 134 G HN 0.263 nan 8.290 nan 0.000 0.494 135 V N 0.288 120.565 119.914 0.604 0.000 2.638 135 V HA 0.616 4.736 4.120 0.000 0.000 0.306 135 V C -1.459 174.783 176.094 0.246 0.000 1.052 135 V CA -0.730 61.835 62.300 0.440 0.000 0.885 135 V CB 1.743 33.819 31.823 0.423 0.000 0.999 135 V HN 0.872 nan 8.190 nan 0.000 0.424 136 Y N 6.268 126.359 120.300 -0.349 0.000 2.341 136 Y HA 0.810 5.360 4.550 0.000 0.000 0.338 136 Y C -0.345 175.398 175.900 -0.262 0.000 0.965 136 Y CA -0.853 56.928 58.100 -0.532 0.000 1.108 136 Y CB 1.550 39.123 38.460 -1.477 0.000 1.180 136 Y HN 0.699 nan 8.280 nan 0.000 0.458 137 I N 3.789 123.945 120.570 -0.689 0.000 2.693 137 I HA 0.670 4.841 4.170 0.000 0.000 0.303 137 I C -1.411 174.329 176.117 -0.628 0.000 1.025 137 I CA -0.925 60.025 61.300 -0.584 0.000 1.086 137 I CB 2.326 40.015 38.000 -0.517 0.000 1.268 137 I HN 0.636 nan 8.210 nan 0.000 0.440 138 N N 1.733 120.294 118.700 -0.231 0.000 2.484 138 N HA 0.249 4.989 4.740 0.000 0.000 0.269 138 N C 0.145 175.732 175.510 0.129 0.000 1.237 138 N CA -0.008 52.999 53.050 -0.071 0.000 0.838 138 N CB 2.566 41.056 38.487 0.005 0.000 1.593 138 N HN 0.849 nan 8.380 nan 0.000 0.485 139 T N -2.338 112.259 114.554 0.072 0.000 3.100 139 T HA 0.165 4.516 4.350 0.000 0.000 0.253 139 T C 0.515 175.260 174.700 0.076 0.000 1.118 139 T CA 0.693 62.770 62.100 -0.038 0.000 1.058 139 T CB -0.094 68.684 68.868 -0.151 0.000 0.953 139 T HN 0.330 nan 8.240 nan 0.000 0.515 140 T N 1.883 116.500 114.554 0.106 0.000 2.829 140 T HA 0.416 4.766 4.350 0.000 0.000 0.280 140 T C -0.650 174.024 174.700 -0.042 0.000 0.999 140 T CA -0.808 61.328 62.100 0.059 0.000 0.983 140 T CB 2.142 71.017 68.868 0.012 0.000 0.968 140 T HN 0.206 nan 8.240 nan 0.000 0.446 141 K N 3.639 123.841 120.400 -0.330 0.000 2.383 141 K HA 0.280 4.600 4.320 0.000 0.000 0.286 141 K C -0.578 175.802 176.600 -0.366 0.000 1.051 141 K CA -0.114 55.690 56.287 -0.805 0.000 0.974 141 K CB 0.160 31.898 32.500 -1.270 0.000 0.968 141 K HN 0.524 nan 8.250 nan 0.000 0.475 142 I N 5.673 126.099 120.570 -0.239 0.000 2.297 142 I HA 0.049 4.219 4.170 0.000 0.000 0.291 142 I C 1.257 177.300 176.117 -0.123 0.000 1.033 142 I CA -0.327 60.906 61.300 -0.113 0.000 1.253 142 I CB 1.449 39.442 38.000 -0.013 0.000 1.396 142 I HN 0.734 nan 8.210 nan 0.000 0.476 143 K N 3.500 123.832 120.400 -0.113 0.000 2.209 143 K HA -0.132 4.188 4.320 0.000 0.000 0.204 143 K C 1.464 178.033 176.600 -0.052 0.000 1.048 143 K CA 1.520 57.753 56.287 -0.089 0.000 0.940 143 K CB 0.202 32.658 32.500 -0.074 0.000 0.729 143 K HN 0.748 nan 8.250 nan 0.000 0.451 144 S N 0.035 115.709 115.700 -0.043 0.000 2.622 144 S HA 0.268 4.738 4.470 0.000 0.000 0.236 144 S C 0.117 174.706 174.600 -0.019 0.000 0.956 144 S CA -0.632 57.549 58.200 -0.031 0.000 0.971 144 S CB -0.084 63.094 63.200 -0.036 0.000 0.782 144 S HN 0.112 nan 8.310 nan 0.000 0.468 145 L N 0.569 121.791 121.223 -0.001 0.000 2.445 145 L HA 0.535 4.875 4.340 0.000 0.000 0.262 145 L C 0.090 177.018 176.870 0.096 0.000 0.974 145 L CA -0.575 54.293 54.840 0.047 0.000 0.822 145 L CB 2.273 44.361 42.059 0.048 0.000 1.339 145 L HN 0.191 nan 8.230 nan 0.000 0.409 149 K N 4.462 124.735 120.400 -0.212 0.000 2.218 149 K HA 0.603 4.923 4.320 0.000 0.000 0.276 149 K C 0.095 176.677 176.600 -0.030 0.000 1.022 149 K CA 0.052 55.961 56.287 -0.631 0.000 0.946 149 K CB 1.269 33.002 32.500 -1.278 0.000 1.000 149 K HN 0.743 nan 8.250 nan 0.000 0.468 150 G N 3.074 111.883 108.800 0.015 0.000 2.535 150 G HA2 0.388 4.348 3.960 0.000 0.000 0.303 150 G HA3 0.388 4.348 3.960 0.000 0.000 0.303 150 G C -2.461 172.045 174.900 -0.658 0.000 1.237 150 G CA -1.233 43.746 45.100 -0.202 0.000 0.986 150 G HN 0.512 nan 8.290 nan 0.000 0.494 151 P HA 0.112 nan 4.420 nan 0.000 0.272 151 P C -0.711 176.366 177.300 -0.372 0.000 1.240 151 P CA -0.110 62.447 63.100 -0.906 0.000 0.791 151 P CB 0.877 31.947 31.700 -1.051 0.000 0.978 152 Q N 1.365 121.027 119.800 -0.230 0.000 3.181 152 Q HA 0.164 4.504 4.340 0.000 0.000 0.293 152 Q C 0.138 176.079 176.000 -0.098 0.000 1.406 152 Q CA 0.075 55.795 55.803 -0.137 0.000 1.026 152 Q CB -0.253 28.420 28.738 -0.107 0.000 1.630 152 Q HN 0.399 nan 8.270 nan 0.000 0.553 153 R N -1.210 119.246 120.500 -0.073 0.000 2.634 153 R HA 0.826 5.166 4.340 0.000 0.000 0.263 153 R C -1.698 174.610 176.300 0.013 0.000 1.060 153 R CA -0.861 55.212 56.100 -0.046 0.000 0.898 153 R CB 1.033 31.285 30.300 -0.080 0.000 1.253 153 R HN 0.128 nan 8.270 nan 0.000 0.461 154 A N 0.790 123.624 122.820 0.024 0.000 2.527 154 A HA 0.529 4.849 4.320 0.000 0.000 0.293 154 A C -1.565 175.965 177.584 -0.090 0.000 1.117 154 A CA -0.753 51.303 52.037 0.031 0.000 0.723 154 A CB 1.960 21.103 19.000 0.239 0.000 1.313 154 A HN 0.758 nan 8.150 nan 0.000 0.411 155 D N 0.915 121.172 120.400 -0.240 0.000 2.317 155 D HA 0.434 5.074 4.640 0.000 0.000 0.234 155 D C -1.552 174.548 176.300 -0.333 0.000 1.112 155 D CA -0.068 53.768 54.000 -0.273 0.000 0.840 155 D CB 1.225 41.835 40.800 -0.317 0.000 1.078 155 D HN 0.326 nan 8.370 nan 0.000 0.486 156 L N 4.138 125.277 121.223 -0.139 0.000 2.388 156 L HA 0.383 4.723 4.340 0.000 0.000 0.267 156 L C -0.263 176.570 176.870 -0.062 0.000 0.995 156 L CA -0.228 54.566 54.840 -0.076 0.000 0.864 156 L CB 0.063 42.092 42.059 -0.050 0.000 1.216 156 L HN 0.569 nan 8.230 nan 0.000 0.430 157 N N 3.877 122.585 118.700 0.012 0.000 2.735 157 N HA -0.205 4.535 4.740 0.000 0.000 0.248 157 N C 0.957 176.111 175.510 -0.594 0.000 1.083 157 N CA 0.809 53.787 53.050 -0.119 0.000 0.703 157 N CB -1.106 37.303 38.487 -0.130 0.000 1.005 157 N HN 1.220 nan 8.380 nan 0.000 0.550 158 G N -2.546 106.110 108.800 -0.240 0.000 2.199 158 G HA2 -0.325 3.636 3.960 0.000 0.000 0.254 158 G HA3 -0.325 3.636 3.960 0.000 0.000 0.254 158 G C 0.129 174.970 174.900 -0.099 0.000 0.982 158 G CA 0.256 45.253 45.100 -0.171 0.000 0.632 158 G HN 0.441 nan 8.290 nan 0.000 0.529 159 V N 1.444 121.284 119.914 -0.123 0.000 2.465 159 V HA 0.547 4.667 4.120 0.000 0.000 0.279 159 V C 0.891 176.949 176.094 -0.060 0.000 1.045 159 V CA -0.753 61.498 62.300 -0.080 0.000 0.938 159 V CB 1.843 33.615 31.823 -0.085 0.000 0.986 159 V HN 0.224 nan 8.190 nan 0.000 0.467 160 V N 6.407 126.294 119.914 -0.045 0.000 2.427 160 V HA 0.318 4.438 4.120 0.000 0.000 0.268 160 V C 0.134 176.198 176.094 -0.051 0.000 1.046 160 V CA -0.057 62.215 62.300 -0.047 0.000 0.970 160 V CB 1.222 33.021 31.823 -0.039 0.000 1.001 160 V HN 0.756 nan 8.190 nan 0.000 0.476 161 V N 2.464 122.348 119.914 -0.050 0.000 2.769 161 V HA 0.628 4.748 4.120 0.000 0.000 0.312 161 V C 0.416 176.483 176.094 -0.045 0.000 1.061 161 V CA -0.552 61.721 62.300 -0.046 0.000 0.931 161 V CB 2.185 33.983 31.823 -0.042 0.000 1.010 161 V HN 0.729 nan 8.190 nan 0.000 0.433 162 E N 1.394 121.565 120.200 -0.049 0.000 2.460 162 E HA 0.255 4.605 4.350 0.000 0.000 0.200 162 E C -0.083 176.486 176.600 -0.053 0.000 1.011 162 E CA 0.149 56.518 56.400 -0.053 0.000 0.912 162 E CB 0.671 30.338 29.700 -0.055 0.000 0.953 162 E HN 0.699 nan 8.360 nan 0.000 0.494 163 K N 0.659 121.030 120.400 -0.049 0.000 2.444 163 K HA 0.583 4.903 4.320 0.000 0.000 0.252 163 K C -1.071 175.500 176.600 -0.048 0.000 0.993 163 K CA -0.768 55.489 56.287 -0.051 0.000 0.847 163 K CB 3.184 35.659 32.500 -0.042 0.000 1.340 163 K HN -0.239 nan 8.250 nan 0.000 0.446 164 V N 0.726 120.608 119.914 -0.053 0.000 2.569 164 V HA 0.354 4.474 4.120 0.000 0.000 0.301 164 V C 0.480 176.549 176.094 -0.041 0.000 1.044 164 V CA -0.178 62.094 62.300 -0.046 0.000 0.874 164 V CB 1.301 33.088 31.823 -0.061 0.000 1.002 164 V HN 1.067 nan 8.190 nan 0.000 0.424 165 G N 3.793 112.575 108.800 -0.031 0.000 2.203 165 G HA2 -0.277 3.683 3.960 0.000 0.000 0.263 165 G HA3 -0.277 3.683 3.960 0.000 0.000 0.263 165 G C 0.395 175.279 174.900 -0.026 0.000 1.012 165 G CA 1.117 46.202 45.100 -0.026 0.000 0.749 165 G HN 1.225 nan 8.290 nan 0.000 0.512 166 D N -1.961 118.422 120.400 -0.028 0.000 3.077 166 D HA -0.161 4.479 4.640 0.000 0.000 0.212 166 D C 0.543 176.825 176.300 -0.029 0.000 1.125 166 D CA 1.662 55.647 54.000 -0.027 0.000 0.970 166 D CB -1.249 39.538 40.800 -0.021 0.000 1.110 166 D HN 0.772 nan 8.370 nan 0.000 0.419 167 S N 0.254 115.932 115.700 -0.036 0.000 2.537 167 S HA 0.368 4.838 4.470 0.000 0.000 0.301 167 S C -0.523 174.045 174.600 -0.054 0.000 1.092 167 S CA -1.003 57.173 58.200 -0.040 0.000 1.048 167 S CB 1.757 64.933 63.200 -0.041 0.000 1.053 167 S HN 0.096 nan 8.310 nan 0.000 0.501 168 D N 1.703 122.072 120.400 -0.052 0.000 2.506 168 D HA 0.049 4.689 4.640 0.000 0.000 0.234 168 D C 0.027 176.264 176.300 -0.104 0.000 1.143 168 D CA 0.274 54.235 54.000 -0.066 0.000 0.871 168 D CB 0.526 41.295 40.800 -0.052 0.000 1.190 168 D HN 0.118 nan 8.370 nan 0.000 0.459 169 V N 2.355 122.197 119.914 -0.122 0.000 2.637 169 V HA 0.047 4.167 4.120 0.000 0.000 0.296 169 V C 0.594 176.536 176.094 -0.253 0.000 1.046 169 V CA 0.348 62.528 62.300 -0.199 0.000 1.066 169 V CB 0.897 32.649 31.823 -0.119 0.000 0.968 169 V HN 0.502 nan 8.190 nan 0.000 0.483 170 E N 4.274 124.214 120.200 -0.433 0.000 2.260 170 E HA 0.543 4.893 4.350 0.000 0.000 0.266 170 E C -2.037 174.212 176.600 -0.584 0.000 0.887 170 E CA -0.543 55.642 56.400 -0.359 0.000 0.777 170 E CB 1.354 30.970 29.700 -0.141 0.000 1.205 170 E HN 0.456 nan 8.360 nan 0.000 0.414 171 F N 3.419 123.266 119.950 -0.171 0.000 2.557 171 F HA 0.478 5.005 4.527 0.000 0.000 0.316 171 F C -1.097 174.554 175.800 -0.249 0.000 1.141 171 F CA -0.519 57.384 58.000 -0.162 0.000 0.922 171 F CB 1.191 40.098 39.000 -0.155 0.000 1.194 171 F HN 0.428 nan 8.300 nan 0.000 0.443 172 W N 3.412 124.759 121.300 0.079 0.000 2.551 172 W HA 0.681 5.341 4.660 0.000 0.000 0.330 172 W C -1.179 175.299 176.519 -0.068 0.000 1.063 172 W CA -0.633 56.775 57.345 0.105 0.000 1.222 172 W CB 1.409 30.917 29.460 0.080 0.000 1.349 172 W HN 0.220 nan 8.180 nan 0.000 0.536 173 F N 2.230 122.332 119.950 0.254 0.000 2.482 173 F HA 0.707 5.234 4.527 0.000 0.000 0.331 173 F C 0.406 176.306 175.800 0.166 0.000 1.115 173 F CA -1.014 57.068 58.000 0.138 0.000 0.955 173 F CB 1.420 40.403 39.000 -0.029 0.000 1.136 173 F HN 0.339 nan 8.300 nan 0.000 0.452 174 A N 2.915 125.952 122.820 0.362 0.000 2.365 174 A HA 0.920 5.240 4.320 0.000 0.000 0.318 174 A C -1.409 176.451 177.584 0.460 0.000 1.091 174 A CA -0.689 51.597 52.037 0.416 0.000 0.763 174 A CB 1.418 20.579 19.000 0.267 0.000 1.248 174 A HN 0.533 nan 8.150 nan 0.000 0.442 175 V N 1.881 122.148 119.914 0.588 0.000 2.876 175 V HA 0.640 4.760 4.120 0.000 0.000 0.312 175 V C -0.261 176.069 176.094 0.395 0.000 1.085 175 V CA -0.761 61.851 62.300 0.520 0.000 0.945 175 V CB 2.076 34.139 31.823 0.400 0.000 1.017 175 V HN 0.977 nan 8.190 nan 0.000 0.428 176 R N 2.402 123.096 120.500 0.323 0.000 2.686 176 R HA 0.720 5.061 4.340 0.000 0.000 0.286 176 R C -1.261 175.077 176.300 0.064 0.000 0.969 176 R CA -0.948 55.192 56.100 0.066 0.000 0.898 176 R CB 2.747 32.934 30.300 -0.189 0.000 1.183 176 R HN 0.596 nan 8.270 nan 0.000 0.456 177 K N 1.695 122.098 120.400 0.005 0.000 2.535 177 K HA 0.141 4.461 4.320 0.000 0.000 0.250 177 K C -1.226 175.362 176.600 -0.021 0.000 0.948 177 K CA -0.707 55.586 56.287 0.009 0.000 0.796 177 K CB 1.928 34.436 32.500 0.014 0.000 1.216 177 K HN 0.651 nan 8.250 nan 0.000 0.432 178 D N 1.896 122.286 120.400 -0.017 0.000 2.686 178 D HA -0.203 4.437 4.640 0.000 0.000 0.235 178 D C 0.764 177.036 176.300 -0.046 0.000 1.160 178 D CA 1.781 55.764 54.000 -0.027 0.000 0.645 178 D CB -0.808 39.978 40.800 -0.023 0.000 1.039 178 D HN 1.134 nan 8.370 nan 0.000 0.423 179 G N -0.261 108.500 108.800 -0.065 0.000 2.184 179 G HA2 -0.289 3.671 3.960 0.000 0.000 0.264 179 G HA3 -0.289 3.671 3.960 0.000 0.000 0.264 179 G C -0.139 174.697 174.900 -0.106 0.000 0.975 179 G CA 0.631 45.676 45.100 -0.091 0.000 0.642 179 G HN 0.494 nan 8.290 nan 0.000 0.536 180 D N 0.799 121.143 120.400 -0.093 0.000 2.457 180 D HA 0.430 5.070 4.640 0.000 0.000 0.240 180 D C -0.643 175.598 176.300 -0.098 0.000 1.041 180 D CA -0.586 53.357 54.000 -0.095 0.000 0.861 180 D CB 1.249 42.005 40.800 -0.074 0.000 1.394 180 D HN 0.118 nan 8.370 nan 0.000 0.473 181 D N 0.477 120.818 120.400 -0.100 0.000 2.382 181 D HA 0.115 4.755 4.640 0.000 0.000 0.245 181 D C 0.089 176.333 176.300 -0.093 0.000 1.120 181 D CA -0.077 53.880 54.000 -0.071 0.000 0.890 181 D CB 1.635 42.404 40.800 -0.051 0.000 1.201 181 D HN -0.039 nan 8.370 nan 0.000 0.433 182 V N 3.608 123.452 119.914 -0.117 0.000 2.455 182 V HA 0.137 4.257 4.120 0.000 0.000 0.273 182 V C 0.684 176.494 176.094 -0.472 0.000 1.045 182 V CA -0.423 61.691 62.300 -0.311 0.000 0.976 182 V CB 0.636 32.215 31.823 -0.407 0.000 0.993 182 V HN 0.318 nan 8.190 nan 0.000 0.475 183 I N 6.134 126.472 120.570 -0.386 0.000 2.301 183 I HA 0.329 4.499 4.170 0.000 0.000 0.292 183 I C -0.507 175.412 176.117 -0.329 0.000 1.046 183 I CA -0.005 61.134 61.300 -0.268 0.000 1.282 183 I CB 0.422 38.352 38.000 -0.117 0.000 1.409 183 I HN 0.394 nan 8.210 nan 0.000 0.484 184 F N 4.617 124.603 119.950 0.061 0.000 2.404 184 F HA 0.393 4.920 4.527 0.000 0.000 0.345 184 F C 0.916 176.757 175.800 0.068 0.000 1.110 184 F CA -0.361 57.680 58.000 0.068 0.000 1.130 184 F CB 1.420 40.479 39.000 0.098 0.000 1.129 184 F HN 0.445 nan 8.300 nan 0.000 0.500 185 S N 2.794 118.636 115.700 0.237 0.000 2.726 185 S HA 0.570 5.041 4.470 0.000 0.000 0.308 185 S C 0.827 175.525 174.600 0.164 0.000 1.115 185 S CA -1.026 57.269 58.200 0.158 0.000 0.965 185 S CB 1.866 65.123 63.200 0.095 0.000 1.145 185 S HN 0.656 nan 8.310 nan 0.000 0.532 186 R N 0.200 120.774 120.500 0.123 0.000 2.148 186 R HA 0.091 4.431 4.340 0.000 0.000 0.223 186 R C 0.599 176.954 176.300 0.091 0.000 1.088 186 R CA 1.322 57.490 56.100 0.113 0.000 0.985 186 R CB -0.495 29.861 30.300 0.093 0.000 0.880 186 R HN 0.877 nan 8.270 nan 0.000 0.451 187 T N -2.473 112.128 114.554 0.077 0.000 2.916 187 T HA 0.721 5.072 4.350 0.000 0.000 0.292 187 T C 0.276 175.009 174.700 0.055 0.000 1.064 187 T CA -0.273 61.862 62.100 0.058 0.000 1.011 187 T CB 2.629 71.522 68.868 0.042 0.000 1.152 187 T HN 0.334 nan 8.240 nan 0.000 0.510 188 G N 0.803 109.627 108.800 0.041 0.000 2.498 188 G HA2 0.322 4.282 3.960 0.000 0.000 0.651 188 G HA3 0.322 4.282 3.960 0.000 0.000 0.651 188 G C -0.445 174.476 174.900 0.035 0.000 1.284 188 G CA -0.401 44.720 45.100 0.034 0.000 0.950 188 G HN 1.891 nan 8.290 nan 0.000 0.511 189 S N -0.753 114.964 115.700 0.028 0.000 2.525 189 S HA 0.674 5.144 4.470 0.000 0.000 0.290 189 S C 1.512 176.139 174.600 0.045 0.000 1.152 189 S CA -0.312 57.904 58.200 0.027 0.000 1.072 189 S CB 1.848 65.053 63.200 0.009 0.000 1.027 189 S HN 0.939 nan 8.310 nan 0.000 0.500 190 L N 0.710 121.969 121.223 0.061 0.000 2.127 190 L HA 0.005 4.345 4.340 0.000 0.000 0.211 190 L C 0.907 177.808 176.870 0.051 0.000 1.089 190 L CA 1.344 56.236 54.840 0.086 0.000 0.757 190 L CB -0.305 41.820 42.059 0.110 0.000 0.899 190 L HN 0.750 nan 8.230 nan 0.000 0.434 191 E N -0.884 119.333 120.200 0.028 0.000 2.312 191 E HA 0.354 4.705 4.350 0.000 0.000 0.267 191 E C -2.258 174.343 176.600 0.003 0.000 0.894 191 E CA -1.917 54.490 56.400 0.011 0.000 0.773 191 E CB 1.847 31.548 29.700 0.002 0.000 1.241 191 E HN -0.100 nan 8.360 nan 0.000 0.432 192 P HA 0.041 nan 4.420 nan 0.000 0.279 192 P C -0.528 176.767 177.300 -0.008 0.000 1.282 192 P CA -0.560 62.537 63.100 -0.005 0.000 0.788 192 P CB 0.536 32.231 31.700 -0.007 0.000 1.139 193 S N -1.506 114.188 115.700 -0.009 0.000 2.537 193 S HA 0.479 4.949 4.470 0.000 0.000 0.286 193 S C 0.387 174.981 174.600 -0.011 0.000 1.299 193 S CA 0.497 58.691 58.200 -0.010 0.000 1.067 193 S CB -1.385 61.808 63.200 -0.011 0.000 0.864 193 S HN 1.134 nan 8.310 nan 0.000 0.494 218 R N 0.334 120.816 120.500 -0.030 0.000 2.280 218 R HA 0.243 4.583 4.340 0.000 0.000 0.207 218 R C 1.434 177.738 176.300 0.007 0.000 1.043 218 R CA 0.771 56.869 56.100 -0.004 0.000 1.006 218 R CB 0.015 30.307 30.300 -0.015 0.000 0.885 218 R HN 1.348 nan 8.270 nan 0.000 0.467 219 G N 1.044 109.822 108.800 -0.037 0.000 2.149 219 G HA2 -0.273 3.687 3.960 0.000 0.000 0.235 219 G HA3 -0.273 3.687 3.960 0.000 0.000 0.235 219 G C 0.641 175.408 174.900 -0.222 0.000 1.018 219 G CA 0.649 45.742 45.100 -0.012 0.000 0.728 219 G HN 0.457 nan 8.290 nan 0.000 0.508 220 T N -2.142 112.202 114.554 -0.351 0.000 3.010 220 T HA 0.504 4.855 4.350 0.000 0.000 0.257 220 T C 0.891 175.126 174.700 -0.774 0.000 1.020 220 T CA -0.171 61.644 62.100 -0.477 0.000 0.938 220 T CB 0.727 69.499 68.868 -0.161 0.000 1.049 220 T HN 0.280 nan 8.240 nan 0.000 0.522 221 I N 2.715 122.867 120.570 -0.697 0.000 2.352 221 I HA 0.425 4.595 4.170 0.000 0.000 0.290 221 I C -0.829 174.856 176.117 -0.720 0.000 1.036 221 I CA -0.866 60.125 61.300 -0.515 0.000 1.336 221 I CB -0.245 37.591 38.000 -0.274 0.000 1.407 221 I HN 0.118 nan 8.210 nan 0.000 0.497 222 F N 3.040 122.920 119.950 -0.117 0.000 2.551 222 F HA 0.355 4.882 4.527 0.000 0.000 0.316 222 F C 0.845 176.585 175.800 -0.101 0.000 1.089 222 F CA -0.948 56.960 58.000 -0.155 0.000 0.915 222 F CB 1.642 40.518 39.000 -0.207 0.000 1.186 222 F HN 0.418 nan 8.300 nan 0.000 0.456 223 T N -0.810 113.805 114.554 0.103 0.000 2.900 223 T HA 0.100 4.451 4.350 0.000 0.000 0.307 223 T C 0.659 175.380 174.700 0.035 0.000 1.065 223 T CA -0.654 61.474 62.100 0.047 0.000 1.105 223 T CB 0.955 69.837 68.868 0.023 0.000 0.979 223 T HN 0.522 nan 8.240 nan 0.000 0.544 224 Q N 0.387 120.200 119.800 0.020 0.000 2.451 224 Q HA 0.096 4.436 4.340 0.000 0.000 0.206 224 Q C 0.948 176.929 176.000 -0.031 0.000 0.947 224 Q CA 0.466 56.261 55.803 -0.014 0.000 0.937 224 Q CB -0.135 28.582 28.738 -0.035 0.000 1.025 224 Q HN 0.981 nan 8.270 nan 0.000 0.511 225 S N 0.572 116.273 115.700 0.002 0.000 3.561 225 S HA -0.199 4.272 4.470 0.000 0.000 0.318 225 S C 0.132 174.727 174.600 -0.009 0.000 1.181 225 S CA 0.732 58.935 58.200 0.006 0.000 0.916 225 S CB -1.184 62.004 63.200 -0.021 0.000 0.966 225 S HN 0.420 nan 8.310 nan 0.000 0.550 226 R N 0.004 120.496 120.500 -0.012 0.000 2.528 226 R HA 0.695 5.035 4.340 0.000 0.000 0.271 226 R C 0.205 176.540 176.300 0.058 0.000 1.056 226 R CA -0.414 55.663 56.100 -0.037 0.000 1.117 226 R CB 0.557 30.729 30.300 -0.214 0.000 1.085 226 R HN 0.252 nan 8.270 nan 0.000 0.530 227 L N 2.315 123.569 121.223 0.052 0.000 2.325 227 L HA 0.192 4.532 4.340 0.000 0.000 0.278 227 L C 1.322 178.263 176.870 0.119 0.000 1.023 227 L CA -0.605 54.269 54.840 0.056 0.000 0.811 227 L CB 1.492 43.560 42.059 0.016 0.000 1.249 227 L HN 0.528 nan 8.230 nan 0.000 0.431 228 L N 2.035 123.298 121.223 0.067 0.000 2.079 228 L HA -0.167 4.173 4.340 0.000 0.000 0.210 228 L C 2.358 179.254 176.870 0.044 0.000 1.081 228 L CA 2.505 57.373 54.840 0.047 0.000 0.752 228 L CB -0.407 41.614 42.059 -0.063 0.000 0.896 228 L HN 0.949 nan 8.230 nan 0.000 0.433 229 S N -1.504 114.203 115.700 0.011 0.000 2.555 229 S HA -0.058 4.412 4.470 0.000 0.000 0.230 229 S C 1.283 175.898 174.600 0.025 0.000 0.978 229 S CA 0.706 58.908 58.200 0.003 0.000 0.934 229 S CB -0.335 62.855 63.200 -0.017 0.000 0.766 229 S HN 0.633 nan 8.310 nan 0.000 0.533 230 S N -0.781 114.950 115.700 0.051 0.000 3.082 230 S HA 0.368 4.838 4.470 0.000 0.000 0.253 230 S C -0.259 174.375 174.600 0.057 0.000 0.961 230 S CA -0.785 57.438 58.200 0.038 0.000 1.129 230 S CB -1.019 62.182 63.200 0.002 0.000 1.083 230 S HN 0.328 nan 8.310 nan 0.000 0.605 231 F N 3.459 123.392 119.950 -0.028 0.000 2.629 231 F HA 0.387 4.914 4.527 0.000 0.000 0.369 231 F C 0.223 176.015 175.800 -0.014 0.000 1.125 231 F CA 1.349 59.335 58.000 -0.023 0.000 1.330 231 F CB 0.559 39.544 39.000 -0.025 0.000 1.071 231 F HN 0.180 nan 8.300 nan 0.000 0.595 232 T N 6.772 121.059 114.554 -0.445 0.000 2.971 232 T HA 0.315 4.665 4.350 0.000 0.000 0.304 232 T C -2.687 171.846 174.700 -0.279 0.000 1.038 232 T CA -1.188 60.793 62.100 -0.198 0.000 1.007 232 T CB 1.885 70.658 68.868 -0.157 0.000 1.055 232 T HN 0.239 nan 8.240 nan 0.000 0.451 233 P HA 0.318 nan 4.420 nan 0.000 0.268 233 P C 0.221 177.496 177.300 -0.040 0.000 1.205 233 P CA -0.264 62.859 63.100 0.039 0.000 0.771 233 P CB 0.695 32.466 31.700 0.118 0.000 0.858 234 R N 0.569 121.045 120.500 -0.040 0.000 2.472 234 R HA 0.229 4.569 4.340 0.000 0.000 0.279 234 R C 0.409 176.709 176.300 0.000 0.000 0.953 234 R CA 0.087 56.161 56.100 -0.043 0.000 1.088 234 R CB 0.350 30.603 30.300 -0.079 0.000 1.197 234 R HN 0.638 nan 8.270 nan 0.000 0.536 235 S N -1.331 114.389 115.700 0.032 0.000 2.752 235 S HA 0.273 4.743 4.470 0.000 0.000 0.284 235 S C -0.593 174.057 174.600 0.084 0.000 1.189 235 S CA -1.064 57.167 58.200 0.051 0.000 0.835 235 S CB 2.003 65.230 63.200 0.046 0.000 1.192 235 S HN 0.117 nan 8.310 nan 0.000 0.506 239 K N 1.340 121.856 120.400 0.194 0.000 2.057 239 K HA -0.123 4.197 4.320 0.000 0.000 0.206 239 K C 1.310 178.039 176.600 0.214 0.000 1.050 239 K CA 1.755 58.149 56.287 0.178 0.000 0.935 239 K CB 0.169 32.757 32.500 0.147 0.000 0.715 239 K HN 0.010 nan 8.250 nan 0.000 0.439 240 D N 0.181 120.762 120.400 0.302 0.000 2.117 240 D HA -0.138 4.502 4.640 0.000 0.000 0.198 240 D C 0.999 177.511 176.300 0.353 0.000 0.982 240 D CA 0.571 54.802 54.000 0.385 0.000 0.828 240 D CB -0.265 40.902 40.800 0.612 0.000 0.967 240 D HN 0.055 nan 8.370 nan 0.000 0.464 244 L N 2.576 123.856 121.223 0.096 0.000 2.439 244 L HA 0.304 4.644 4.340 0.000 0.000 0.261 244 L C 0.480 177.393 176.870 0.072 0.000 1.153 244 L CA -0.442 54.468 54.840 0.116 0.000 0.808 244 L CB 0.619 42.813 42.059 0.226 0.000 1.126 244 L HN -0.156 nan 8.230 nan 0.000 0.460 245 D N 0.776 121.210 120.400 0.058 0.000 2.361 245 D HA -0.047 4.593 4.640 0.000 0.000 0.239 245 D C 0.751 177.067 176.300 0.026 0.000 1.200 245 D CA -0.207 53.796 54.000 0.006 0.000 0.915 245 D CB 0.756 41.554 40.800 -0.004 0.000 1.170 245 D HN 0.579 nan 8.370 nan 0.000 0.444 246 D N 0.909 121.230 120.400 -0.132 0.000 2.106 246 D HA -0.248 4.392 4.640 0.000 0.000 0.191 246 D C 0.996 177.319 176.300 0.039 0.000 0.997 246 D CA 1.390 55.238 54.000 -0.253 0.000 0.834 246 D CB -0.376 39.941 40.800 -0.804 0.000 0.956 246 D HN 0.540 nan 8.370 nan 0.000 0.448 247 D N 1.666 122.066 120.400 -0.001 0.000 2.106 247 D HA -0.189 4.451 4.640 0.000 0.000 0.191 247 D C 2.381 178.735 176.300 0.089 0.000 0.997 247 D CA 1.408 55.434 54.000 0.043 0.000 0.834 247 D CB -0.849 39.959 40.800 0.012 0.000 0.956 247 D HN 0.294 nan 8.370 nan 0.000 0.448 248 V N 0.709 120.681 119.914 0.096 0.000 2.282 248 V HA -0.256 3.864 4.120 0.000 0.000 0.249 248 V C 2.462 178.658 176.094 0.170 0.000 1.057 248 V CA 1.949 64.313 62.300 0.106 0.000 1.032 248 V CB -0.966 30.920 31.823 0.104 0.000 0.645 248 V HN 0.102 nan 8.190 nan 0.000 0.447 249 F N 0.631 120.673 119.950 0.153 0.000 2.069 249 F HA -0.196 4.331 4.527 0.000 0.000 0.298 249 F C 2.190 178.168 175.800 0.298 0.000 1.113 249 F CA 1.843 60.016 58.000 0.288 0.000 1.214 249 F CB -0.318 38.915 39.000 0.388 0.000 0.978 249 F HN 0.047 nan 8.300 nan 0.000 0.474 250 I N 0.432 121.164 120.570 0.270 0.000 2.208 250 I HA -0.355 3.815 4.170 0.000 0.000 0.245 250 I C 2.686 178.773 176.117 -0.049 0.000 1.097 250 I CA 1.355 62.709 61.300 0.091 0.000 1.363 250 I CB -1.112 37.006 38.000 0.196 0.000 1.051 250 I HN 0.290 nan 8.210 nan 0.000 0.413 251 A N 0.680 123.485 122.820 -0.026 0.000 1.898 251 A HA -0.234 4.086 4.320 0.000 0.000 0.216 251 A C 2.409 179.910 177.584 -0.138 0.000 1.181 251 A CA 1.682 53.681 52.037 -0.063 0.000 0.620 251 A CB -0.527 18.451 19.000 -0.037 0.000 0.819 251 A HN 0.350 nan 8.150 nan 0.000 0.442 252 K N -1.694 118.586 120.400 -0.200 0.000 2.152 252 K HA -0.169 4.151 4.320 0.000 0.000 0.206 252 K C 0.320 176.548 176.600 -0.619 0.000 1.048 252 K CA 1.583 57.633 56.287 -0.396 0.000 0.933 252 K CB -0.212 32.013 32.500 -0.458 0.000 0.721 252 K HN 0.614 nan 8.250 nan 0.000 0.447 253 Y N 0.397 120.522 120.300 -0.292 0.000 2.696 253 Y HA 0.231 4.781 4.550 0.000 0.000 0.260 253 Y C -0.164 175.629 175.900 -0.179 0.000 1.165 253 Y CA -0.506 57.438 58.100 -0.261 0.000 1.189 253 Y CB 0.742 38.952 38.460 -0.416 0.000 1.180 253 Y HN -0.114 nan 8.280 nan 0.000 0.538 254 S N 1.571 117.232 115.700 -0.065 0.000 3.255 254 S HA -0.206 4.264 4.470 0.000 0.000 0.358 254 S C 0.194 174.785 174.600 -0.015 0.000 0.915 254 S CA 0.583 58.757 58.200 -0.044 0.000 1.335 254 S CB -1.389 61.796 63.200 -0.026 0.000 0.938 254 S HN 0.515 nan 8.310 nan 0.000 0.550 255 L N 1.106 122.298 121.223 -0.052 0.000 3.154 255 L HA 0.114 4.454 4.340 0.000 0.000 0.266 255 L C 1.696 178.516 176.870 -0.084 0.000 1.300 255 L CA -0.635 54.194 54.840 -0.019 0.000 1.028 255 L CB 0.136 42.037 42.059 -0.263 0.000 1.412 255 L HN 0.282 nan 8.230 nan 0.000 0.564 256 Q N 1.520 121.229 119.800 -0.151 0.000 1.861 256 Q HA -0.218 4.122 4.340 0.000 0.000 0.242 256 Q C 0.810 176.724 176.000 -0.143 0.000 1.025 256 Q CA 1.886 57.612 55.803 -0.129 0.000 0.886 256 Q CB -0.619 28.034 28.738 -0.143 0.000 0.969 256 Q HN 0.581 nan 8.270 nan 0.000 0.418 257 D N -0.661 119.550 120.400 -0.314 0.000 2.856 257 D HA -0.029 4.611 4.640 0.000 0.000 0.242 257 D C 0.160 176.360 176.300 -0.167 0.000 1.226 257 D CA 0.068 53.937 54.000 -0.219 0.000 0.855 257 D CB -0.649 40.035 40.800 -0.193 0.000 1.065 257 D HN 0.438 nan 8.370 nan 0.000 0.462 258 Y N -0.024 120.388 120.300 0.187 0.000 2.612 258 Y HA 0.331 4.882 4.550 0.000 0.000 0.250 258 Y C 1.296 177.473 175.900 0.462 0.000 1.175 258 Y CA -0.724 57.556 58.100 0.300 0.000 1.205 258 Y CB 0.637 39.288 38.460 0.319 0.000 1.201 258 Y HN 0.174 nan 8.280 nan 0.000 0.532 259 A N 0.458 123.562 122.820 0.473 0.000 2.364 259 A HA -0.285 4.036 4.320 0.000 0.000 0.288 259 A C 0.598 178.539 177.584 0.594 0.000 1.433 259 A CA 0.741 53.042 52.037 0.440 0.000 0.757 259 A CB -2.199 16.995 19.000 0.325 0.000 1.098 259 A HN 0.598 nan 8.150 nan 0.000 0.380 260 F N 0.232 120.430 119.950 0.414 0.000 2.259 260 F HA -0.047 4.480 4.527 0.000 0.000 0.298 260 F C 2.154 178.275 175.800 0.536 0.000 1.088 260 F CA 1.448 59.737 58.000 0.482 0.000 1.358 260 F CB -0.077 39.282 39.000 0.599 0.000 1.040 260 F HN 0.556 nan 8.300 nan 0.000 0.505 261 E N -0.787 119.792 120.200 0.633 0.000 2.147 261 E HA -0.295 4.055 4.350 0.000 0.000 0.199 261 E C 1.842 178.657 176.600 0.359 0.000 1.005 261 E CA 1.876 58.538 56.400 0.438 0.000 0.810 261 E CB -0.570 29.279 29.700 0.248 0.000 0.736 261 E HN 0.530 nan 8.360 nan 0.000 0.460 262 H N 0.302 119.503 119.070 0.219 0.000 2.272 262 H HA 0.027 4.583 4.556 0.000 0.000 0.320 262 H C 2.195 177.578 175.328 0.092 0.000 1.072 262 H CA 1.518 57.637 56.048 0.119 0.000 1.458 262 H CB -0.383 29.450 29.762 0.117 0.000 1.456 262 H HN -0.124 nan 8.280 nan 0.000 0.551 263 V N -0.042 119.964 119.914 0.152 0.000 2.278 263 V HA -0.262 3.858 4.120 0.000 0.000 0.251 263 V C 2.318 178.310 176.094 -0.170 0.000 1.062 263 V CA 1.963 64.285 62.300 0.036 0.000 1.038 263 V CB -0.548 31.372 31.823 0.162 0.000 0.646 263 V HN 0.374 nan 8.190 nan 0.000 0.447 264 V N -2.656 117.112 119.914 -0.243 0.000 2.672 264 V HA -0.013 4.107 4.120 0.000 0.000 0.242 264 V C 1.973 177.962 176.094 -0.174 0.000 1.059 264 V CA 0.972 63.019 62.300 -0.421 0.000 1.081 264 V CB -0.443 30.891 31.823 -0.815 0.000 0.752 264 V HN 0.454 nan 8.190 nan 0.000 0.472 265 Y N 1.289 121.649 120.300 0.099 0.000 2.365 265 Y HA 0.427 4.977 4.550 0.000 0.000 0.293 265 Y C 1.617 177.544 175.900 0.046 0.000 1.119 265 Y CA 0.814 59.002 58.100 0.146 0.000 1.203 265 Y CB -0.359 38.203 38.460 0.171 0.000 1.026 265 Y HN 0.357 nan 8.280 nan 0.000 0.549 266 G N 0.405 109.229 108.800 0.040 0.000 2.728 266 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 266 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 266 G C -0.415 174.254 174.900 -0.385 0.000 1.337 266 G CA -0.259 44.659 45.100 -0.304 0.000 0.861 266 G HN 0.562 nan 8.290 nan 0.000 0.597 267 S N 0.136 115.516 115.700 -0.534 0.000 2.454 267 S HA 0.792 5.263 4.470 0.000 0.000 0.306 267 S C -0.105 174.140 174.600 -0.592 0.000 1.100 267 S CA -0.751 57.249 58.200 -0.334 0.000 1.087 267 S CB 1.622 64.782 63.200 -0.067 0.000 1.019 267 S HN 0.953 nan 8.310 nan 0.000 0.480 268 F N 1.280 121.237 119.950 0.013 0.000 2.791 268 F HA 0.408 4.935 4.527 0.000 0.000 0.308 268 F C 1.026 176.829 175.800 0.004 0.000 1.138 268 F CA -0.670 57.330 58.000 0.000 0.000 1.294 268 F CB -0.215 38.779 39.000 -0.010 0.000 0.975 268 F HN 0.604 nan 8.300 nan 0.000 0.512 269 N N 0.529 119.292 118.700 0.104 0.000 2.320 269 N HA 0.159 4.900 4.740 0.000 0.000 0.237 269 N C -0.386 175.151 175.510 0.045 0.000 1.129 269 N CA -0.037 53.058 53.050 0.075 0.000 0.854 269 N CB 0.327 38.849 38.487 0.058 0.000 1.083 269 N HN 0.276 nan 8.380 nan 0.000 0.504 270 Q N -1.041 118.783 119.800 0.040 0.000 2.626 270 Q HA 0.320 4.660 4.340 0.000 0.000 0.300 270 Q C 0.173 176.190 176.000 0.028 0.000 0.988 270 Q CA -0.773 55.045 55.803 0.025 0.000 0.761 270 Q CB 1.107 29.851 28.738 0.011 0.000 1.494 270 Q HN -0.201 nan 8.270 nan 0.000 0.439 271 K N 0.036 120.449 120.400 0.020 0.000 2.063 271 K HA 0.025 4.345 4.320 0.000 0.000 0.208 271 K C 0.057 176.669 176.600 0.020 0.000 1.048 271 K CA 1.146 57.446 56.287 0.022 0.000 0.928 271 K CB -0.071 32.437 32.500 0.014 0.000 0.713 271 K HN 0.431 nan 8.250 nan 0.000 0.442 272 I N 2.218 122.794 120.570 0.009 0.000 2.321 272 I HA 0.144 4.314 4.170 0.000 0.000 0.291 272 I C 0.198 176.297 176.117 -0.030 0.000 0.998 272 I CA -0.698 60.601 61.300 -0.002 0.000 1.227 272 I CB 1.144 39.144 38.000 -0.001 0.000 1.368 272 I HN 0.001 nan 8.210 nan 0.000 0.466 273 I N 4.831 125.369 120.570 -0.054 0.000 2.932 273 I HA 0.020 4.190 4.170 0.000 0.000 0.295 273 I C 1.068 177.068 176.117 -0.194 0.000 1.227 273 I CA 0.464 61.662 61.300 -0.171 0.000 1.429 273 I CB 0.302 38.197 38.000 -0.175 0.000 1.339 273 I HN 0.661 nan 8.210 nan 0.000 0.589 274 G N 3.383 112.007 108.800 -0.293 0.000 2.416 274 G HA2 0.542 4.502 3.960 0.000 0.000 0.324 274 G HA3 0.542 4.502 3.960 0.000 0.000 0.324 274 G C 0.232 174.762 174.900 -0.618 0.000 1.194 274 G CA 0.113 45.075 45.100 -0.230 0.000 0.922 274 G HN 1.093 nan 8.290 nan 0.000 0.467 275 G N 1.002 109.335 108.800 -0.777 0.000 2.556 275 G HA2 0.106 4.066 3.960 0.000 0.000 0.283 275 G HA3 0.106 4.066 3.960 0.000 0.000 0.283 275 G C 0.490 174.968 174.900 -0.704 0.000 1.177 275 G CA 0.510 45.169 45.100 -0.736 0.000 0.978 275 G HN 2.292 nan 8.290 nan 0.000 0.554 276 L N -0.404 120.512 121.223 -0.512 0.000 3.573 276 L HA -0.143 4.198 4.340 0.000 0.000 0.578 276 L C 0.766 177.306 176.870 -0.551 0.000 1.299 276 L CA 1.684 56.269 54.840 -0.424 0.000 0.914 276 L CB -1.435 40.420 42.059 -0.341 0.000 1.563 276 L HN 0.927 nan 8.230 nan 0.000 0.860 277 H N 0.230 119.168 119.070 -0.220 0.000 2.893 277 H HA 0.378 4.934 4.556 0.000 0.000 0.270 277 H C 0.116 175.295 175.328 -0.249 0.000 1.095 277 H CA -0.256 55.673 56.048 -0.199 0.000 1.186 277 H CB 0.769 30.429 29.762 -0.169 0.000 1.562 277 H HN 0.246 nan 8.280 nan 0.000 0.536 278 L N 1.343 122.408 121.223 -0.263 0.000 2.322 278 L HA 0.095 4.435 4.340 0.000 0.000 0.281 278 L C 1.122 177.835 176.870 -0.262 0.000 1.014 278 L CA -0.366 54.270 54.840 -0.340 0.000 0.815 278 L CB 1.849 43.529 42.059 -0.632 0.000 1.247 278 L HN -0.036 nan 8.230 nan 0.000 0.421 279 L N 4.381 125.501 121.223 -0.171 0.000 2.043 279 L HA -0.197 4.143 4.340 0.000 0.000 0.212 279 L C 1.936 178.566 176.870 -0.401 0.000 1.075 279 L CA 1.886 56.633 54.840 -0.156 0.000 0.752 279 L CB -0.612 41.459 42.059 0.019 0.000 0.891 279 L HN 0.755 nan 8.230 nan 0.000 0.432 280 I N -0.976 119.312 120.570 -0.469 0.000 2.335 280 I HA -0.241 3.929 4.170 0.000 0.000 0.251 280 I C 2.165 178.016 176.117 -0.442 0.000 1.129 280 I CA 1.405 62.250 61.300 -0.757 0.000 1.402 280 I CB -0.534 37.232 38.000 -0.390 0.000 1.069 280 I HN 0.403 nan 8.210 nan 0.000 0.424 281 G N 0.717 109.318 108.800 -0.332 0.000 2.418 281 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 281 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 281 G C 1.427 176.268 174.900 -0.098 0.000 1.158 281 G CA 0.602 45.626 45.100 -0.126 0.000 0.771 281 G HN 0.333 nan 8.290 nan 0.000 0.545 282 L N 1.274 122.395 121.223 -0.170 0.000 2.093 282 L HA 0.148 4.488 4.340 0.000 0.000 0.208 282 L C 3.240 179.998 176.870 -0.187 0.000 1.085 282 L CA 1.527 56.291 54.840 -0.128 0.000 0.755 282 L CB -0.711 41.273 42.059 -0.124 0.000 0.904 282 L HN 0.254 nan 8.230 nan 0.000 0.435 283 A N -0.395 122.215 122.820 -0.349 0.000 1.908 283 A HA -0.261 4.059 4.320 0.000 0.000 0.218 283 A C 2.536 179.998 177.584 -0.203 0.000 1.181 283 A CA 1.940 53.747 52.037 -0.384 0.000 0.627 283 A CB -0.581 17.851 19.000 -0.948 0.000 0.818 283 A HN 0.366 nan 8.150 nan 0.000 0.445 284 R N -0.913 119.495 120.500 -0.152 0.000 2.096 284 R HA -0.164 4.176 4.340 0.000 0.000 0.235 284 R C 2.373 178.626 176.300 -0.079 0.000 1.127 284 R CA 1.681 57.729 56.100 -0.087 0.000 0.968 284 R CB -0.193 30.055 30.300 -0.088 0.000 0.861 284 R HN 0.398 nan 8.270 nan 0.000 0.440 285 R N 0.727 121.186 120.500 -0.069 0.000 2.096 285 R HA -0.140 4.200 4.340 0.000 0.000 0.235 285 R C 2.044 178.256 176.300 -0.146 0.000 1.127 285 R CA 1.841 57.874 56.100 -0.112 0.000 0.968 285 R CB -0.510 29.721 30.300 -0.115 0.000 0.861 285 R HN 0.180 nan 8.270 nan 0.000 0.440 286 Q N 0.290 120.015 119.800 -0.125 0.000 2.368 286 Q HA -0.142 4.198 4.340 0.000 0.000 0.210 286 Q C 1.730 177.675 176.000 -0.091 0.000 0.982 286 Q CA 1.629 57.364 55.803 -0.113 0.000 0.884 286 Q CB -0.016 28.662 28.738 -0.100 0.000 0.933 286 Q HN 0.547 nan 8.270 nan 0.000 0.460 287 Q N -0.474 119.276 119.800 -0.083 0.000 2.167 287 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 287 Q C 1.348 177.306 176.000 -0.069 0.000 0.970 287 Q CA 1.628 57.393 55.803 -0.063 0.000 0.855 287 Q CB 0.087 28.793 28.738 -0.053 0.000 0.911 287 Q HN 0.450 nan 8.270 nan 0.000 0.438 288 K N -1.763 118.581 120.400 -0.092 0.000 2.440 288 K HA 0.233 4.554 4.320 0.000 0.000 0.207 288 K C 0.107 176.636 176.600 -0.120 0.000 1.112 288 K CA -0.039 56.191 56.287 -0.094 0.000 1.036 288 K CB 1.143 33.589 32.500 -0.091 0.000 0.935 288 K HN -0.120 nan 8.250 nan 0.000 0.564 289 S N 0.944 116.553 115.700 -0.152 0.000 2.572 289 S HA 0.235 4.705 4.470 0.000 0.000 0.274 289 S C -1.769 172.733 174.600 -0.162 0.000 1.150 289 S CA -0.816 57.279 58.200 -0.176 0.000 0.944 289 S CB 1.278 64.316 63.200 -0.271 0.000 1.071 289 S HN 0.348 nan 8.310 nan 0.000 0.479 290 N N 4.092 122.715 118.700 -0.129 0.000 2.452 290 N HA 0.230 4.970 4.740 0.000 0.000 0.266 290 N C -0.994 174.444 175.510 -0.121 0.000 1.209 290 N CA 0.273 53.256 53.050 -0.111 0.000 0.929 290 N CB 0.106 38.541 38.487 -0.086 0.000 1.063 290 N HN 0.634 nan 8.380 nan 0.000 0.472 291 L N 3.830 124.981 121.223 -0.120 0.000 2.280 291 L HA 0.415 4.755 4.340 0.000 0.000 0.287 291 L C -0.613 176.189 176.870 -0.114 0.000 1.023 291 L CA -1.091 53.683 54.840 -0.111 0.000 0.819 291 L CB 1.463 43.456 42.059 -0.110 0.000 1.212 291 L HN 0.300 nan 8.230 nan 0.000 0.420 292 V N 5.113 124.966 119.914 -0.101 0.000 2.394 292 V HA 0.401 4.521 4.120 0.000 0.000 0.282 292 V C 0.212 176.220 176.094 -0.144 0.000 1.031 292 V CA -0.483 61.749 62.300 -0.115 0.000 0.881 292 V CB 1.794 33.567 31.823 -0.084 0.000 0.982 292 V HN 0.419 nan 8.190 nan 0.000 0.451 293 I N 4.747 125.186 120.570 -0.218 0.000 2.404 293 I HA 0.496 4.666 4.170 0.000 0.000 0.293 293 I C -0.079 175.860 176.117 -0.296 0.000 0.992 293 I CA -0.493 60.613 61.300 -0.322 0.000 1.149 293 I CB 1.730 39.362 38.000 -0.613 0.000 1.315 293 I HN 0.652 nan 8.210 nan 0.000 0.446 294 Q N 4.311 123.953 119.800 -0.262 0.000 2.331 294 Q HA 0.479 4.819 4.340 0.000 0.000 0.267 294 Q C -0.798 174.926 176.000 -0.460 0.000 1.006 294 Q CA -0.577 55.012 55.803 -0.356 0.000 0.818 294 Q CB 2.981 31.523 28.738 -0.326 0.000 1.276 294 Q HN 0.532 nan 8.270 nan 0.000 0.450 295 E N 2.150 122.050 120.200 -0.500 0.000 2.224 295 E HA 0.261 4.611 4.350 0.000 0.000 0.265 295 E C -0.687 175.591 176.600 -0.536 0.000 0.878 295 E CA -0.299 55.901 56.400 -0.332 0.000 0.759 295 E CB 0.776 30.498 29.700 0.036 0.000 1.164 295 E HN 0.514 nan 8.360 nan 0.000 0.414 296 F N 2.430 122.398 119.950 0.031 0.000 2.387 296 F HA 0.139 4.666 4.527 0.000 0.000 0.294 296 F C 0.725 176.491 175.800 -0.056 0.000 1.093 296 F CA -0.080 57.914 58.000 -0.011 0.000 1.420 296 F CB 0.574 39.568 39.000 -0.009 0.000 1.086 296 F HN 0.193 nan 8.300 nan 0.000 0.531 297 V N 1.461 121.391 119.914 0.026 0.000 2.293 297 V HA 0.242 4.362 4.120 0.000 0.000 0.275 297 V C -0.103 175.822 176.094 -0.282 0.000 1.021 297 V CA -0.708 61.486 62.300 -0.176 0.000 0.815 297 V CB 0.648 32.302 31.823 -0.282 0.000 1.025 297 V HN 0.252 nan 8.190 nan 0.000 0.448 298 T N 2.930 117.368 114.554 -0.194 0.000 2.832 298 T HA 0.732 5.082 4.350 0.000 0.000 0.313 298 T C -0.783 173.923 174.700 0.010 0.000 1.035 298 T CA -0.465 61.586 62.100 -0.082 0.000 0.950 298 T CB 0.315 69.180 68.868 -0.006 0.000 0.984 298 T HN 0.737 nan 8.240 nan 0.000 0.486 299 Y N -0.774 119.594 120.300 0.114 0.000 2.620 299 Y HA 0.595 5.145 4.550 0.000 0.000 0.331 299 Y C -0.954 175.015 175.900 0.116 0.000 1.173 299 Y CA -2.377 55.783 58.100 0.100 0.000 1.076 299 Y CB 0.080 38.591 38.460 0.085 0.000 1.336 299 Y HN 0.468 nan 8.280 nan 0.000 0.459 300 D N 2.123 122.748 120.400 0.375 0.000 2.502 300 D HA 0.381 5.021 4.640 0.000 0.000 0.249 300 D C -0.371 176.045 176.300 0.193 0.000 1.188 300 D CA 1.370 55.518 54.000 0.247 0.000 0.890 300 D CB 0.380 41.248 40.800 0.113 0.000 1.140 300 D HN 0.885 nan 8.370 nan 0.000 0.505 301 S N 1.315 117.046 115.700 0.052 0.000 2.564 301 S HA 0.402 4.872 4.470 0.000 0.000 0.274 301 S C 0.821 175.272 174.600 -0.248 0.000 1.124 301 S CA -0.799 57.340 58.200 -0.102 0.000 0.869 301 S CB 1.822 64.949 63.200 -0.122 0.000 1.105 301 S HN 0.188 nan 8.310 nan 0.000 0.472 302 S N 0.528 116.133 115.700 -0.157 0.000 2.368 302 S HA 0.103 4.573 4.470 0.000 0.000 0.224 302 S C 0.358 174.761 174.600 -0.329 0.000 1.029 302 S CA 1.073 59.151 58.200 -0.203 0.000 0.988 302 S CB -0.519 62.551 63.200 -0.217 0.000 0.838 302 S HN 0.658 nan 8.310 nan 0.000 0.462 303 I N 0.909 121.210 120.570 -0.447 0.000 2.433 303 I HA 0.359 4.529 4.170 0.000 0.000 0.292 303 I C -0.530 175.325 176.117 -0.436 0.000 1.001 303 I CA -0.487 60.569 61.300 -0.407 0.000 1.119 303 I CB 1.511 39.225 38.000 -0.476 0.000 1.289 303 I HN 0.068 nan 8.210 nan 0.000 0.438 304 H N 2.509 121.389 119.070 -0.317 0.000 2.533 304 H HA 0.638 5.194 4.556 0.000 0.000 0.343 304 H C -0.477 174.506 175.328 -0.575 0.000 1.160 304 H CA -0.531 55.227 56.048 -0.483 0.000 1.218 304 H CB 1.744 31.038 29.762 -0.780 0.000 1.566 304 H HN 0.410 nan 8.280 nan 0.000 0.522 305 S N 2.432 117.916 115.700 -0.360 0.000 2.566 305 S HA 0.399 4.869 4.470 0.000 0.000 0.324 305 S C -1.531 173.020 174.600 -0.082 0.000 1.081 305 S CA -0.614 57.469 58.200 -0.196 0.000 1.105 305 S CB -0.272 62.902 63.200 -0.043 0.000 0.981 305 S HN 0.399 nan 8.310 nan 0.000 0.464 306 Y N 2.544 122.887 120.300 0.071 0.000 2.549 306 Y HA 0.644 5.194 4.550 0.000 0.000 0.339 306 Y C -0.196 175.757 175.900 0.089 0.000 1.053 306 Y CA -1.639 56.488 58.100 0.044 0.000 1.105 306 Y CB 1.007 39.453 38.460 -0.022 0.000 1.258 306 Y HN 0.510 nan 8.280 nan 0.000 0.478 307 L N 3.719 125.111 121.223 0.282 0.000 2.277 307 L HA 0.589 4.929 4.340 0.000 0.000 0.284 307 L C -1.235 175.696 176.870 0.103 0.000 1.028 307 L CA -0.471 54.503 54.840 0.224 0.000 0.835 307 L CB -0.321 41.934 42.059 0.327 0.000 1.215 307 L HN 0.476 nan 8.230 nan 0.000 0.425 308 I N 4.212 124.832 120.570 0.083 0.000 2.412 308 I HA 0.457 4.627 4.170 0.000 0.000 0.296 308 I C -0.192 175.946 176.117 0.035 0.000 0.987 308 I CA -0.386 60.934 61.300 0.033 0.000 1.180 308 I CB 1.898 39.923 38.000 0.043 0.000 1.340 308 I HN 0.517 nan 8.210 nan 0.000 0.455 309 T N 3.383 117.943 114.554 0.011 0.000 2.840 309 T HA 0.198 4.548 4.350 0.000 0.000 0.287 309 T C -0.858 173.844 174.700 0.004 0.000 0.991 309 T CA -0.520 61.591 62.100 0.018 0.000 0.964 309 T CB 1.335 70.204 68.868 0.001 0.000 0.954 309 T HN 0.522 nan 8.240 nan 0.000 0.438 310 D N 1.918 122.338 120.400 0.032 0.000 2.280 310 D HA 0.204 4.845 4.640 0.000 0.000 0.243 310 D C 1.191 177.455 176.300 -0.061 0.000 1.129 310 D CA -0.375 53.601 54.000 -0.040 0.000 0.848 310 D CB 1.101 41.881 40.800 -0.033 0.000 1.107 310 D HN 0.600 nan 8.370 nan 0.000 0.471 311 E N 2.942 123.087 120.200 -0.091 0.000 2.017 311 E HA -0.267 4.083 4.350 0.000 0.000 0.193 311 E C 1.089 177.645 176.600 -0.073 0.000 0.997 311 E CA 1.168 57.525 56.400 -0.073 0.000 0.804 311 E CB 0.131 29.785 29.700 -0.077 0.000 0.757 311 E HN 0.467 nan 8.360 nan 0.000 0.448 312 N N 0.130 118.766 118.700 -0.107 0.000 2.094 312 N HA -0.176 4.565 4.740 0.000 0.000 0.191 312 N C 1.954 177.427 175.510 -0.061 0.000 1.023 312 N CA 1.896 54.891 53.050 -0.092 0.000 0.857 312 N CB -0.412 37.998 38.487 -0.128 0.000 1.013 312 N HN 0.268 nan 8.380 nan 0.000 0.426 313 S N -1.842 113.823 115.700 -0.058 0.000 2.486 313 S HA 0.243 4.713 4.470 0.000 0.000 0.220 313 S C 1.460 176.075 174.600 0.025 0.000 1.011 313 S CA 0.575 58.778 58.200 0.006 0.000 0.921 313 S CB 0.217 63.460 63.200 0.072 0.000 0.785 313 S HN 0.437 nan 8.310 nan 0.000 0.517 314 G N 1.010 109.819 108.800 0.015 0.000 2.160 314 G HA2 -0.258 3.703 3.960 0.000 0.000 0.251 314 G HA3 -0.258 3.703 3.960 0.000 0.000 0.251 314 G C 0.058 174.985 174.900 0.045 0.000 1.008 314 G CA 0.463 45.576 45.100 0.021 0.000 0.724 314 G HN 0.901 nan 8.290 nan 0.000 0.514 315 S N -0.517 115.234 115.700 0.084 0.000 2.646 315 S HA 0.875 5.345 4.470 0.000 0.000 0.276 315 S C 0.354 175.011 174.600 0.096 0.000 1.222 315 S CA 0.893 59.155 58.200 0.104 0.000 1.014 315 S CB 1.477 64.784 63.200 0.179 0.000 0.991 315 S HN 1.987 nan 8.310 nan 0.000 0.533 316 S N 2.247 117.986 115.700 0.066 0.000 2.587 316 S HA 0.610 5.080 4.470 0.000 0.000 0.269 316 S C -1.612 173.007 174.600 0.032 0.000 1.154 316 S CA -1.017 57.215 58.200 0.053 0.000 0.824 316 S CB 1.453 64.680 63.200 0.045 0.000 1.118 316 S HN 0.795 nan 8.310 nan 0.000 0.462 317 K N 0.163 120.583 120.400 0.033 0.000 2.501 317 K HA 0.585 4.905 4.320 0.000 0.000 0.252 317 K C 0.262 176.894 176.600 0.054 0.000 0.934 317 K CA -0.584 55.718 56.287 0.025 0.000 0.797 317 K CB 2.061 34.558 32.500 -0.006 0.000 1.270 317 K HN 0.599 nan 8.250 nan 0.000 0.431 318 S N 0.697 116.428 115.700 0.053 0.000 2.357 318 S HA -0.015 4.455 4.470 0.000 0.000 0.221 318 S C 0.524 175.184 174.600 0.100 0.000 1.031 318 S CA 0.590 58.835 58.200 0.074 0.000 0.982 318 S CB 0.242 63.462 63.200 0.034 0.000 0.853 318 S HN 0.409 nan 8.310 nan 0.000 0.458 319 V N 1.418 121.373 119.914 0.070 0.000 2.266 319 V HA 0.295 4.415 4.120 0.000 0.000 0.266 319 V C -0.664 175.469 176.094 0.064 0.000 1.036 319 V CA -0.791 61.553 62.300 0.073 0.000 0.828 319 V CB 0.491 32.339 31.823 0.042 0.000 1.081 319 V HN 0.444 nan 8.190 nan 0.000 0.449 320 C N 5.559 124.899 119.300 0.066 0.000 2.225 320 C HA 0.570 5.030 4.460 0.000 0.000 0.328 320 C C 1.246 176.240 174.990 0.007 0.000 1.187 320 C CA -0.358 58.673 59.018 0.022 0.000 1.665 320 C CB -0.478 27.249 27.740 -0.022 0.000 2.253 320 C HN 0.891 nan 8.230 nan 0.000 0.497 321 T N 3.511 118.105 114.554 0.067 0.000 2.870 321 T HA 0.523 4.873 4.350 0.000 0.000 0.300 321 T C -0.291 174.422 174.700 0.022 0.000 0.989 321 T CA -0.448 61.648 62.100 -0.007 0.000 1.139 321 T CB 0.815 69.657 68.868 -0.044 0.000 0.920 321 T HN 0.521 nan 8.240 nan 0.000 0.537 322 V N 4.572 124.414 119.914 -0.120 0.000 2.638 322 V HA 0.612 4.732 4.120 0.000 0.000 0.306 322 V C -0.334 175.719 176.094 -0.068 0.000 1.052 322 V CA -1.033 61.222 62.300 -0.075 0.000 0.885 322 V CB 1.861 33.672 31.823 -0.020 0.000 0.999 322 V HN 1.038 nan 8.190 nan 0.000 0.424 323 I N 2.534 123.073 120.570 -0.052 0.000 2.608 323 I HA 0.547 4.717 4.170 0.000 0.000 0.295 323 I C -1.189 174.924 176.117 -0.007 0.000 1.049 323 I CA -0.457 60.824 61.300 -0.032 0.000 1.063 323 I CB 2.295 40.272 38.000 -0.038 0.000 1.248 323 I HN 0.693 nan 8.210 nan 0.000 0.424 324 D N 8.204 128.626 120.400 0.037 0.000 2.500 324 D HA 0.354 4.994 4.640 0.000 0.000 0.219 324 D C -1.003 175.324 176.300 0.045 0.000 1.137 324 D CA -0.020 54.017 54.000 0.061 0.000 0.946 324 D CB 0.181 41.050 40.800 0.114 0.000 1.022 324 D HN 0.367 nan 8.370 nan 0.000 0.518 325 L N 2.504 123.740 121.223 0.021 0.000 2.334 325 L HA 0.386 4.726 4.340 0.000 0.000 0.275 325 L C 0.227 177.114 176.870 0.029 0.000 1.036 325 L CA -1.471 53.390 54.840 0.035 0.000 0.807 325 L CB 1.690 43.792 42.059 0.073 0.000 1.231 325 L HN 0.218 nan 8.230 nan 0.000 0.438 326 L N 2.049 123.291 121.223 0.032 0.000 2.499 326 L HA -0.056 4.284 4.340 0.000 0.000 0.273 326 L C 0.952 177.843 176.870 0.035 0.000 1.195 326 L CA 0.354 55.209 54.840 0.026 0.000 0.882 326 L CB 0.627 42.698 42.059 0.019 0.000 1.133 326 L HN 0.540 nan 8.230 nan 0.000 0.483 327 L N 3.763 124.989 121.223 0.005 0.000 2.081 327 L HA -0.214 4.126 4.340 0.000 0.000 0.212 327 L C 1.836 178.764 176.870 0.098 0.000 1.080 327 L CA 1.865 56.710 54.840 0.008 0.000 0.754 327 L CB -0.723 41.271 42.059 -0.109 0.000 0.893 327 L HN 0.816 nan 8.230 nan 0.000 0.433 328 D N -0.571 119.858 120.400 0.048 0.000 2.123 328 D HA -0.210 4.430 4.640 0.000 0.000 0.196 328 D C 1.553 177.875 176.300 0.037 0.000 0.992 328 D CA 1.655 55.675 54.000 0.034 0.000 0.833 328 D CB -0.063 40.748 40.800 0.018 0.000 0.954 328 D HN 0.513 nan 8.370 nan 0.000 0.455 329 D N 0.022 120.447 120.400 0.041 0.000 2.144 329 D HA -0.109 4.531 4.640 0.000 0.000 0.200 329 D C 1.868 178.181 176.300 0.022 0.000 0.978 329 D CA 0.295 54.303 54.000 0.015 0.000 0.833 329 D CB -0.303 40.502 40.800 0.008 0.000 0.961 329 D HN 0.162 nan 8.370 nan 0.000 0.470 330 F N 1.582 121.497 119.950 -0.059 0.000 2.134 330 F HA -0.179 4.348 4.527 0.000 0.000 0.299 330 F C 2.244 178.025 175.800 -0.031 0.000 1.097 330 F CA 0.891 58.852 58.000 -0.066 0.000 1.264 330 F CB -0.476 38.477 39.000 -0.078 0.000 1.001 330 F HN -0.209 nan 8.300 nan 0.000 0.479 331 V N 0.461 120.405 119.914 0.049 0.000 2.407 331 V HA -0.261 3.859 4.120 0.000 0.000 0.248 331 V C 1.904 177.878 176.094 -0.200 0.000 1.055 331 V CA 2.659 64.934 62.300 -0.042 0.000 1.049 331 V CB -0.601 31.272 31.823 0.083 0.000 0.662 331 V HN 0.326 nan 8.190 nan 0.000 0.455 332 D N -0.023 120.292 120.400 -0.141 0.000 2.178 332 D HA -0.094 4.546 4.640 0.000 0.000 0.202 332 D C 2.101 178.272 176.300 -0.216 0.000 0.974 332 D CA 1.283 55.197 54.000 -0.144 0.000 0.841 332 D CB -0.075 40.670 40.800 -0.091 0.000 0.953 332 D HN 0.414 nan 8.370 nan 0.000 0.478 333 I N 1.112 121.506 120.570 -0.294 0.000 2.353 333 I HA -0.154 4.016 4.170 0.000 0.000 0.248 333 I C 2.636 178.504 176.117 -0.416 0.000 1.119 333 I CA 0.735 61.824 61.300 -0.351 0.000 1.417 333 I CB -0.952 36.791 38.000 -0.428 0.000 1.078 333 I HN -0.037 nan 8.210 nan 0.000 0.421 334 V N -0.966 118.605 119.914 -0.572 0.000 2.488 334 V HA -0.101 4.019 4.120 0.000 0.000 0.246 334 V C 2.089 177.829 176.094 -0.590 0.000 1.046 334 V CA 1.154 63.091 62.300 -0.605 0.000 1.053 334 V CB -0.964 30.409 31.823 -0.750 0.000 0.679 334 V HN 0.272 nan 8.190 nan 0.000 0.458 335 K N 1.833 121.916 120.400 -0.529 0.000 2.486 335 K HA 0.044 4.364 4.320 0.000 0.000 0.194 335 K C 2.196 178.726 176.600 -0.116 0.000 1.033 335 K CA 1.195 57.308 56.287 -0.290 0.000 1.004 335 K CB -0.090 32.320 32.500 -0.150 0.000 0.798 335 K HN 0.726 nan 8.250 nan 0.000 0.495 336 S N 0.317 115.925 115.700 -0.152 0.000 2.501 336 S HA 0.078 4.548 4.470 0.000 0.000 0.220 336 S C 0.702 175.258 174.600 -0.073 0.000 0.997 336 S CA -0.272 57.870 58.200 -0.096 0.000 0.919 336 S CB -0.110 63.020 63.200 -0.115 0.000 0.778 336 S HN 0.073 nan 8.310 nan 0.000 0.523 337 L N 2.734 123.905 121.223 -0.087 0.000 2.276 337 L HA 0.391 4.731 4.340 0.000 0.000 0.286 337 L C 0.732 177.615 176.870 0.022 0.000 1.061 337 L CA -0.324 54.490 54.840 -0.043 0.000 0.807 337 L CB 0.757 42.781 42.059 -0.058 0.000 1.177 337 L HN 0.293 nan 8.230 nan 0.000 0.429 338 N N 3.730 122.445 118.700 0.025 0.000 2.994 338 N HA 0.073 4.813 4.740 0.000 0.000 0.306 338 N C 0.024 175.566 175.510 0.053 0.000 1.348 338 N CA -0.752 52.326 53.050 0.047 0.000 1.109 338 N CB 0.293 38.797 38.487 0.027 0.000 1.415 338 N HN 0.421 nan 8.380 nan 0.000 0.529 339 L N 1.924 123.192 121.223 0.076 0.000 2.919 339 L HA -0.132 4.208 4.340 0.000 0.000 0.289 339 L C -0.091 176.818 176.870 0.065 0.000 1.050 339 L CA 1.182 56.068 54.840 0.077 0.000 1.071 339 L CB -0.238 41.895 42.059 0.123 0.000 1.499 339 L HN 0.221 nan 8.230 nan 0.000 0.443 340 K N 2.936 123.362 120.400 0.044 0.000 3.253 340 K HA 0.328 4.648 4.320 0.000 0.000 0.171 340 K C -1.524 175.091 176.600 0.026 0.000 1.035 340 K CA -0.137 56.172 56.287 0.037 0.000 1.013 340 K CB 0.228 32.746 32.500 0.029 0.000 0.674 340 K HN 0.556 nan 8.250 nan 0.000 0.407 341 C N 0.494 119.809 119.300 0.024 0.000 2.701 341 C HA 0.522 4.982 4.460 0.000 0.000 0.336 341 C C 1.347 176.339 174.990 0.003 0.000 1.123 341 C CA -0.768 58.254 59.018 0.005 0.000 1.326 341 C CB 0.400 28.132 27.740 -0.013 0.000 1.833 341 C HN 0.254 nan 8.230 nan 0.000 0.473 342 V N 3.217 123.133 119.914 0.003 0.000 2.154 342 V HA -0.011 4.110 4.120 0.000 0.000 0.140 342 V C 1.533 177.544 176.094 -0.139 0.000 0.782 342 V CA 1.147 63.456 62.300 0.014 0.000 1.259 342 V CB -0.571 31.280 31.823 0.046 0.000 0.757 342 V HN 0.956 nan 8.190 nan 0.000 0.439 343 S N 0.840 116.338 115.700 -0.337 0.000 2.898 343 S HA 0.064 4.534 4.470 0.000 0.000 0.324 343 S C 0.087 174.414 174.600 -0.455 0.000 1.171 343 S CA -0.080 57.649 58.200 -0.785 0.000 1.288 343 S CB -0.960 61.672 63.200 -0.947 0.000 1.490 343 S HN 0.519 nan 8.310 nan 0.000 0.570 344 K N 2.828 123.017 120.400 -0.353 0.000 2.731 344 K HA 0.554 4.874 4.320 0.000 0.000 0.284 344 K C -0.149 176.337 176.600 -0.191 0.000 1.027 344 K CA -0.250 55.918 56.287 -0.198 0.000 1.040 344 K CB 0.635 33.067 32.500 -0.113 0.000 1.334 344 K HN 0.386 nan 8.250 nan 0.000 0.498 345 V N 1.350 121.205 119.914 -0.098 0.000 5.544 345 V HA 0.164 4.284 4.120 0.000 0.000 0.675 345 V C -1.177 174.917 176.094 0.000 0.000 1.958 345 V CA -0.649 61.621 62.300 -0.050 0.000 3.491 345 V CB 0.603 32.389 31.823 -0.060 0.000 0.359 345 V HN 0.496 nan 8.190 nan 0.000 0.567 346 V N 3.211 123.133 119.914 0.013 0.000 2.694 346 V HA 0.313 4.433 4.120 0.000 0.000 0.306 346 V C 0.418 176.543 176.094 0.051 0.000 1.054 346 V CA 0.863 63.167 62.300 0.007 0.000 1.161 346 V CB 1.050 32.856 31.823 -0.029 0.000 0.916 346 V HN 0.793 nan 8.190 nan 0.000 0.490 347 N N 4.890 123.599 118.700 0.015 0.000 2.419 347 N HA 0.464 5.204 4.740 0.000 0.000 0.277 347 N C -1.072 174.428 175.510 -0.017 0.000 1.006 347 N CA -0.243 52.831 53.050 0.041 0.000 0.923 347 N CB 1.861 40.360 38.487 0.020 0.000 1.140 347 N HN 0.527 nan 8.380 nan 0.000 0.488 348 V N 2.575 122.494 119.914 0.008 0.000 2.444 348 V HA 0.266 4.386 4.120 0.000 0.000 0.294 348 V C 0.308 176.432 176.094 0.049 0.000 1.022 348 V CA -1.096 61.147 62.300 -0.096 0.000 0.850 348 V CB 1.811 33.378 31.823 -0.426 0.000 0.992 348 V HN 0.569 nan 8.190 nan 0.000 0.426 349 N N 3.739 122.439 118.700 -0.000 0.000 2.408 349 N HA 0.366 5.106 4.740 0.000 0.000 0.257 349 N C -1.144 174.381 175.510 0.024 0.000 1.064 349 N CA 0.084 53.155 53.050 0.035 0.000 0.952 349 N CB 1.521 40.007 38.487 -0.002 0.000 1.093 349 N HN 0.470 nan 8.380 nan 0.000 0.490 350 V N 3.144 123.168 119.914 0.182 0.000 2.588 350 V HA 0.201 4.321 4.120 0.000 0.000 0.304 350 V C -0.317 175.871 176.094 0.156 0.000 1.042 350 V CA -0.793 61.576 62.300 0.114 0.000 0.877 350 V CB 1.762 33.694 31.823 0.183 0.000 0.996 350 V HN 0.676 nan 8.190 nan 0.000 0.425 351 D N 4.220 124.601 120.400 -0.033 0.000 2.689 351 D HA -0.257 4.383 4.640 0.000 0.000 0.237 351 D C 0.622 176.914 176.300 -0.013 0.000 1.148 351 D CA 1.344 55.333 54.000 -0.020 0.000 0.656 351 D CB -0.956 39.884 40.800 0.067 0.000 1.050 351 D HN 0.806 nan 8.370 nan 0.000 0.426 352 F N -3.073 116.903 119.950 0.043 0.000 2.871 352 F HA -0.339 4.188 4.527 0.000 0.000 0.326 352 F C 1.146 176.936 175.800 -0.017 0.000 0.675 352 F CA 1.229 59.223 58.000 -0.010 0.000 1.188 352 F CB -0.879 38.087 39.000 -0.056 0.000 1.567 352 F HN 0.148 nan 8.300 nan 0.000 0.325 353 K N 0.957 121.440 120.400 0.138 0.000 2.422 353 K HA 0.392 4.712 4.320 0.000 0.000 0.251 353 K C -1.114 175.362 176.600 -0.207 0.000 0.933 353 K CA -0.740 55.495 56.287 -0.086 0.000 0.798 353 K CB 1.457 33.807 32.500 -0.251 0.000 1.238 353 K HN -0.193 nan 8.250 nan 0.000 0.428 354 D N 3.015 123.271 120.400 -0.240 0.000 2.338 354 D HA 0.190 4.830 4.640 0.000 0.000 0.255 354 D C -1.141 174.986 176.300 -0.289 0.000 1.237 354 D CA 0.392 54.300 54.000 -0.154 0.000 0.883 354 D CB 0.106 40.856 40.800 -0.084 0.000 1.087 354 D HN 0.214 nan 8.370 nan 0.000 0.485 355 F N 1.528 121.552 119.950 0.124 0.000 2.469 355 F HA 0.248 4.775 4.527 0.000 0.000 0.332 355 F C 0.531 176.484 175.800 0.256 0.000 1.103 355 F CA -1.100 57.003 58.000 0.172 0.000 0.979 355 F CB 1.360 40.507 39.000 0.246 0.000 1.137 355 F HN 0.167 nan 8.300 nan 0.000 0.463 356 Q N 2.680 122.674 119.800 0.324 0.000 2.296 356 Q HA 0.493 4.833 4.340 0.000 0.000 0.257 356 Q C -1.529 174.640 176.000 0.281 0.000 0.942 356 Q CA -0.357 55.604 55.803 0.264 0.000 0.939 356 Q CB 1.058 29.864 28.738 0.115 0.000 1.198 356 Q HN 0.434 nan 8.270 nan 0.000 0.429 360 W N 2.930 124.265 121.300 0.058 0.000 2.237 360 W HA 0.416 5.077 4.660 0.000 0.000 0.335 360 W C 1.677 178.230 176.519 0.057 0.000 1.230 360 W CA -0.047 57.326 57.345 0.047 0.000 1.253 360 W CB 0.819 30.301 29.460 0.036 0.000 1.129 360 W HN 0.760 nan 8.180 nan 0.000 0.590 361 C N 0.353 119.813 119.300 0.265 0.000 2.498 361 C HA 0.011 4.471 4.460 0.000 0.000 0.316 361 C C 0.617 175.715 174.990 0.181 0.000 1.454 361 C CA 0.024 59.151 59.018 0.182 0.000 1.577 361 C CB -1.946 25.877 27.740 0.138 0.000 1.559 361 C HN 0.699 nan 8.230 nan 0.000 0.605 362 N N -0.076 118.755 118.700 0.217 0.000 1.986 362 N HA 0.130 4.870 4.740 0.000 0.000 0.227 362 N C -0.544 175.063 175.510 0.162 0.000 1.387 362 N CA 0.144 53.283 53.050 0.149 0.000 0.810 362 N CB 0.717 39.244 38.487 0.066 0.000 1.140 362 N HN 0.810 nan 8.380 nan 0.000 0.504 363 E N 0.828 121.181 120.200 0.255 0.000 2.363 363 E HA 0.210 4.561 4.350 0.000 0.000 0.281 363 E C -1.949 174.828 176.600 0.294 0.000 0.953 363 E CA -0.266 56.313 56.400 0.299 0.000 0.778 363 E CB 1.943 31.817 29.700 0.290 0.000 1.220 363 E HN -0.086 nan 8.360 nan 0.000 0.431 364 E N 4.056 124.421 120.200 0.275 0.000 2.518 364 E HA 0.231 4.581 4.350 0.000 0.000 0.240 364 E C -1.671 175.037 176.600 0.181 0.000 0.996 364 E CA -0.568 55.979 56.400 0.245 0.000 0.768 364 E CB 0.485 30.340 29.700 0.259 0.000 1.329 364 E HN 0.372 nan 8.360 nan 0.000 0.408 365 K N 2.583 122.990 120.400 0.011 0.000 2.259 365 K HA 0.624 4.944 4.320 0.000 0.000 0.249 365 K C -0.429 175.931 176.600 -0.400 0.000 0.942 365 K CA -0.987 55.059 56.287 -0.400 0.000 0.816 365 K CB 2.071 34.146 32.500 -0.708 0.000 1.155 365 K HN 0.224 nan 8.250 nan 0.000 0.428 369 F N 0.000 119.989 119.950 0.064 0.000 2.286 369 F HA 0.000 4.527 4.527 0.000 0.000 0.279 369 F CA 0.000 58.056 58.000 0.094 0.000 1.383 369 F CB 0.000 39.109 39.000 0.181 0.000 1.145 369 F HN 0.000 nan 8.300 nan 0.000 0.574