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 3k1n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELRHLRYFV AVVEEQSFTK AADKLCIAQP PLSRQIQNLE EELGIQLLER DATA SEQUENCE GSRPVKTTPE GHFFYQYAIK LLSNVDQMVS MTKRIASVEK TIRIGFVGSL DATA SEQUENCE LFGLLPRIIH LYRQAHPNLR IELYEMGTKA QTEALKEGRI DAGFGRLKIS DATA SEQUENCE DPAIKRTLLR NERLMVAVHA SHPLNQMKDK GVHLNDLIDE KILLYPSSPK DATA SEQUENCE PNFSTHVMNI FSDHGLEPTK INEVREVQLA LGLVAAGEGI SLVPASTQSI DATA SEQUENCE QLFNLSYVPL LDPDAITPIY IAVRNMEEST YIYSLYETIR QIYAYEGFTE DATA SEQUENCE PPNWL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.425 176.300 0.208 0.000 1.140 1 M CA 0.000 55.406 55.300 0.176 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 E N 0.461 120.864 120.200 0.338 0.000 2.339 2 E HA 0.558 4.908 4.350 0.001 0.000 0.262 2 E C 0.028 176.657 176.600 0.049 0.000 0.934 2 E CA -0.634 55.802 56.400 0.060 0.000 0.802 2 E CB 2.236 31.809 29.700 -0.213 0.000 1.275 2 E HN 0.845 nan 8.360 nan 0.000 0.427 3 L N 0.597 121.808 121.223 -0.019 0.000 2.240 3 L HA 0.027 4.368 4.340 0.001 0.000 0.211 3 L C 2.475 179.307 176.870 -0.064 0.000 1.106 3 L CA 0.724 55.555 54.840 -0.014 0.000 0.793 3 L CB -0.119 41.927 42.059 -0.021 0.000 0.927 3 L HN 0.375 nan 8.230 nan 0.000 0.446 4 R N -0.364 120.021 120.500 -0.191 0.000 2.081 4 R HA -0.190 4.150 4.340 0.001 0.000 0.235 4 R C 2.200 178.218 176.300 -0.471 0.000 1.131 4 R CA 1.672 57.526 56.100 -0.409 0.000 0.960 4 R CB -0.253 29.733 30.300 -0.524 0.000 0.856 4 R HN 0.439 nan 8.270 nan 0.000 0.436 5 H N -0.090 118.861 119.070 -0.199 0.000 2.353 5 H HA -0.160 4.396 4.556 0.001 0.000 0.298 5 H C 2.115 177.509 175.328 0.110 0.000 1.103 5 H CA 1.879 57.900 56.048 -0.044 0.000 1.293 5 H CB 0.014 29.784 29.762 0.014 0.000 1.372 5 H HN 0.173 nan 8.280 nan 0.000 0.501 6 L N -0.021 121.340 121.223 0.231 0.000 2.023 6 L HA -0.134 4.206 4.340 0.001 0.000 0.205 6 L C 2.562 179.592 176.870 0.267 0.000 1.073 6 L CA 1.086 56.084 54.840 0.262 0.000 0.745 6 L CB -0.323 41.819 42.059 0.138 0.000 0.900 6 L HN 0.212 nan 8.230 nan 0.000 0.435 7 R N -1.021 119.576 120.500 0.160 0.000 2.105 7 R HA -0.201 4.139 4.340 0.001 0.000 0.239 7 R C 2.317 178.814 176.300 0.329 0.000 1.135 7 R CA 1.436 57.647 56.100 0.184 0.000 0.967 7 R CB -0.376 30.000 30.300 0.127 0.000 0.861 7 R HN 0.273 nan 8.270 nan 0.000 0.442 8 Y N -0.193 120.201 120.300 0.156 0.000 2.133 8 Y HA -0.212 4.338 4.550 0.001 0.000 0.287 8 Y C 2.113 178.121 175.900 0.180 0.000 1.134 8 Y CA 0.448 58.641 58.100 0.156 0.000 1.133 8 Y CB -1.123 37.448 38.460 0.185 0.000 0.987 8 Y HN -0.015 nan 8.280 nan 0.000 0.502 9 F N 0.209 120.337 119.950 0.296 0.000 2.091 9 F HA -0.237 4.290 4.527 0.001 0.000 0.299 9 F C 2.246 178.143 175.800 0.161 0.000 1.103 9 F CA 1.429 59.558 58.000 0.216 0.000 1.228 9 F CB -0.820 38.357 39.000 0.295 0.000 0.984 9 F HN -0.176 nan 8.300 nan 0.000 0.477 10 V N 0.475 120.451 119.914 0.104 0.000 2.407 10 V HA -0.297 3.824 4.120 0.001 0.000 0.248 10 V C 2.733 178.804 176.094 -0.039 0.000 1.055 10 V CA 1.785 64.106 62.300 0.035 0.000 1.049 10 V CB -1.540 30.372 31.823 0.149 0.000 0.662 10 V HN 0.516 nan 8.190 nan 0.000 0.455 11 A N -0.463 122.355 122.820 -0.004 0.000 1.969 11 A HA -0.108 4.212 4.320 0.001 0.000 0.218 11 A C 2.347 179.840 177.584 -0.152 0.000 1.169 11 A CA 1.791 53.800 52.037 -0.046 0.000 0.635 11 A CB -0.459 18.539 19.000 -0.002 0.000 0.810 11 A HN 0.350 nan 8.150 nan 0.000 0.445 12 V N -0.457 119.321 119.914 -0.227 0.000 2.323 12 V HA -0.194 3.926 4.120 0.001 0.000 0.244 12 V C 2.565 178.413 176.094 -0.410 0.000 1.041 12 V CA 1.823 63.890 62.300 -0.388 0.000 1.025 12 V CB -0.796 30.708 31.823 -0.531 0.000 0.656 12 V HN 0.354 nan 8.190 nan 0.000 0.451 13 V N 0.051 119.667 119.914 -0.497 0.000 2.255 13 V HA -0.323 3.798 4.120 0.001 0.000 0.247 13 V C 2.432 178.272 176.094 -0.423 0.000 1.051 13 V CA 2.361 64.318 62.300 -0.572 0.000 1.018 13 V CB -0.703 30.539 31.823 -0.968 0.000 0.641 13 V HN 0.589 nan 8.190 nan 0.000 0.445 14 E N -0.398 119.611 120.200 -0.318 0.000 2.077 14 E HA -0.199 4.151 4.350 0.001 0.000 0.193 14 E C 2.258 178.771 176.600 -0.145 0.000 0.989 14 E CA 1.243 57.535 56.400 -0.180 0.000 0.800 14 E CB -0.088 29.570 29.700 -0.071 0.000 0.746 14 E HN 0.533 nan 8.360 nan 0.000 0.452 15 E N 0.193 120.302 120.200 -0.152 0.000 2.358 15 E HA -0.086 4.265 4.350 0.001 0.000 0.195 15 E C 0.352 176.874 176.600 -0.130 0.000 1.010 15 E CA 0.261 56.588 56.400 -0.121 0.000 0.856 15 E CB 0.134 29.767 29.700 -0.112 0.000 0.795 15 E HN 0.266 nan 8.360 nan 0.000 0.504 16 Q N -0.251 119.442 119.800 -0.178 0.000 2.450 16 Q HA -0.185 4.156 4.340 0.001 0.000 0.255 16 Q C -0.320 175.601 176.000 -0.132 0.000 1.003 16 Q CA 0.962 56.669 55.803 -0.160 0.000 1.097 16 Q CB -1.373 27.301 28.738 -0.107 0.000 1.544 16 Q HN 0.053 nan 8.270 nan 0.000 0.531 17 S N -2.281 113.319 115.700 -0.167 0.000 2.537 17 S HA 0.583 5.053 4.470 0.001 0.000 0.270 17 S C -0.296 174.215 174.600 -0.149 0.000 1.142 17 S CA -0.759 57.390 58.200 -0.085 0.000 0.870 17 S CB 0.883 64.068 63.200 -0.025 0.000 1.112 17 S HN 0.209 nan 8.310 nan 0.000 0.466 18 F N 1.596 121.531 119.950 -0.025 0.000 2.512 18 F HA 0.078 4.605 4.527 0.001 0.000 0.296 18 F C 2.440 178.219 175.800 -0.036 0.000 1.110 18 F CA 0.958 58.942 58.000 -0.027 0.000 1.446 18 F CB 0.056 39.047 39.000 -0.015 0.000 1.092 18 F HN 0.545 nan 8.300 nan 0.000 0.554 19 T N -0.642 113.985 114.554 0.121 0.000 2.814 19 T HA -0.094 4.257 4.350 0.001 0.000 0.254 19 T C 1.816 176.525 174.700 0.014 0.000 1.037 19 T CA 0.870 63.006 62.100 0.060 0.000 1.143 19 T CB -0.124 68.772 68.868 0.047 0.000 0.866 19 T HN 0.075 nan 8.240 nan 0.000 0.431 20 K N 1.210 121.607 120.400 -0.005 0.000 2.442 20 K HA 0.143 4.463 4.320 0.001 0.000 0.198 20 K C 2.171 178.746 176.600 -0.042 0.000 1.042 20 K CA 0.728 57.001 56.287 -0.024 0.000 0.958 20 K CB -0.039 32.442 32.500 -0.031 0.000 0.766 20 K HN 0.262 nan 8.250 nan 0.000 0.474 21 A N 0.688 123.473 122.820 -0.058 0.000 1.956 21 A HA 0.186 4.507 4.320 0.001 0.000 0.212 21 A C 2.200 179.740 177.584 -0.073 0.000 1.188 21 A CA 0.874 52.862 52.037 -0.082 0.000 0.675 21 A CB -0.136 18.777 19.000 -0.145 0.000 0.845 21 A HN 0.238 nan 8.150 nan 0.000 0.455 22 A N -0.122 122.669 122.820 -0.048 0.000 1.970 22 A HA -0.059 4.261 4.320 0.001 0.000 0.216 22 A C 1.658 179.217 177.584 -0.042 0.000 1.170 22 A CA 1.515 53.517 52.037 -0.060 0.000 0.645 22 A CB -0.301 18.686 19.000 -0.021 0.000 0.816 22 A HN 0.407 nan 8.150 nan 0.000 0.447 23 D N -0.507 119.878 120.400 -0.024 0.000 2.194 23 D HA -0.077 4.564 4.640 0.001 0.000 0.204 23 D C 1.749 178.040 176.300 -0.016 0.000 0.964 23 D CA 0.894 54.884 54.000 -0.016 0.000 0.846 23 D CB -0.074 40.721 40.800 -0.009 0.000 0.962 23 D HN 0.440 nan 8.370 nan 0.000 0.490 24 K N 0.424 120.811 120.400 -0.021 0.000 2.366 24 K HA 0.043 4.363 4.320 0.001 0.000 0.198 24 K C 1.720 178.315 176.600 -0.009 0.000 1.044 24 K CA 0.147 56.425 56.287 -0.015 0.000 0.973 24 K CB 0.238 32.727 32.500 -0.018 0.000 0.767 24 K HN 0.108 nan 8.250 nan 0.000 0.475 25 L N -0.372 120.838 121.223 -0.021 0.000 2.616 25 L HA 0.041 4.381 4.340 0.001 0.000 0.229 25 L C 0.318 177.185 176.870 -0.004 0.000 1.110 25 L CA -0.197 54.636 54.840 -0.010 0.000 0.884 25 L CB 0.295 42.316 42.059 -0.064 0.000 1.115 25 L HN 0.198 nan 8.230 nan 0.000 0.481 26 C N 0.860 120.154 119.300 -0.011 0.000 4.356 26 C HA -0.183 4.277 4.460 0.001 0.000 0.296 26 C C 0.886 175.873 174.990 -0.005 0.000 1.424 26 C CA 0.239 59.255 59.018 -0.004 0.000 2.000 26 C CB -3.447 24.297 27.740 0.007 0.000 1.262 26 C HN 0.537 nan 8.230 nan 0.000 0.789 27 I N -2.235 118.319 120.570 -0.027 0.000 3.133 27 I HA 0.917 5.087 4.170 0.001 0.000 0.311 27 I C 0.405 176.503 176.117 -0.032 0.000 1.072 27 I CA -0.728 60.553 61.300 -0.030 0.000 1.015 27 I CB 1.371 39.332 38.000 -0.065 0.000 1.233 27 I HN 0.130 nan 8.210 nan 0.000 0.473 28 A N 1.334 124.142 122.820 -0.020 0.000 2.340 28 A HA 0.345 4.666 4.320 0.001 0.000 0.268 28 A C 0.692 178.267 177.584 -0.015 0.000 1.100 28 A CA -0.327 51.704 52.037 -0.011 0.000 0.803 28 A CB 0.923 19.923 19.000 -0.000 0.000 1.043 28 A HN 0.849 nan 8.150 nan 0.000 0.488 29 Q N 1.152 120.952 119.800 0.001 0.000 2.061 29 Q HA -0.118 4.222 4.340 0.001 0.000 0.204 29 Q C -0.893 175.109 176.000 0.004 0.000 0.984 29 Q CA 2.915 58.730 55.803 0.020 0.000 0.846 29 Q CB -1.275 27.476 28.738 0.021 0.000 0.902 29 Q HN 0.693 nan 8.270 nan 0.000 0.421 30 P HA -0.165 nan 4.420 nan 0.000 0.212 30 P C -1.530 175.784 177.300 0.022 0.000 1.178 30 P CA 2.074 65.169 63.100 -0.008 0.000 0.915 30 P CB -1.170 30.528 31.700 -0.004 0.000 0.788 31 P HA -0.156 nan 4.420 nan 0.000 0.218 31 P C 1.750 179.118 177.300 0.112 0.000 1.148 31 P CA 1.148 64.294 63.100 0.077 0.000 0.822 31 P CB -0.401 31.345 31.700 0.077 0.000 0.784 32 L N 0.583 121.819 121.223 0.022 0.000 1.955 32 L HA -0.155 4.186 4.340 0.001 0.000 0.213 32 L C 2.691 179.674 176.870 0.189 0.000 1.072 32 L CA 2.645 57.460 54.840 -0.041 0.000 0.755 32 L CB -1.765 40.218 42.059 -0.126 0.000 0.888 32 L HN -0.052 nan 8.230 nan 0.000 0.432 33 S N -0.764 115.049 115.700 0.188 0.000 2.383 33 S HA -0.225 4.245 4.470 0.001 0.000 0.229 33 S C 2.179 176.874 174.600 0.159 0.000 1.030 33 S CA 1.396 59.713 58.200 0.194 0.000 1.002 33 S CB -0.370 62.772 63.200 -0.098 0.000 0.829 33 S HN 0.558 nan 8.310 nan 0.000 0.467 34 R N 0.090 120.664 120.500 0.123 0.000 2.096 34 R HA -0.018 4.323 4.340 0.001 0.000 0.235 34 R C 2.648 179.052 176.300 0.174 0.000 1.127 34 R CA 1.343 57.513 56.100 0.115 0.000 0.968 34 R CB -0.282 30.073 30.300 0.091 0.000 0.861 34 R HN 0.500 nan 8.270 nan 0.000 0.440 35 Q N 0.394 120.355 119.800 0.268 0.000 2.083 35 Q HA -0.049 4.291 4.340 0.001 0.000 0.198 35 Q C 2.212 178.426 176.000 0.358 0.000 0.969 35 Q CA 1.024 57.048 55.803 0.370 0.000 0.838 35 Q CB 0.028 29.064 28.738 0.496 0.000 0.900 35 Q HN 0.394 nan 8.270 nan 0.000 0.436 36 I N 0.340 121.117 120.570 0.346 0.000 2.315 36 I HA -0.237 3.934 4.170 0.001 0.000 0.248 36 I C 2.439 178.635 176.117 0.132 0.000 1.117 36 I CA 1.116 62.581 61.300 0.275 0.000 1.404 36 I CB -0.939 37.284 38.000 0.372 0.000 1.071 36 I HN 0.294 nan 8.210 nan 0.000 0.419 37 Q N 1.620 121.498 119.800 0.130 0.000 2.050 37 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 37 Q C 2.013 178.015 176.000 0.004 0.000 0.980 37 Q CA 1.718 57.556 55.803 0.059 0.000 0.840 37 Q CB 0.047 28.819 28.738 0.058 0.000 0.898 37 Q HN 0.526 nan 8.270 nan 0.000 0.424 38 N N 0.800 119.511 118.700 0.019 0.000 2.166 38 N HA -0.165 4.575 4.740 0.001 0.000 0.186 38 N C 1.823 177.206 175.510 -0.211 0.000 1.019 38 N CA 0.859 53.884 53.050 -0.043 0.000 0.856 38 N CB -0.407 38.117 38.487 0.061 0.000 0.993 38 N HN 0.234 nan 8.380 nan 0.000 0.426 39 L N 1.807 122.852 121.223 -0.297 0.000 2.017 39 L HA -0.119 4.221 4.340 0.001 0.000 0.208 39 L C 1.908 178.605 176.870 -0.288 0.000 1.073 39 L CA 1.758 56.359 54.840 -0.398 0.000 0.745 39 L CB -0.674 41.221 42.059 -0.273 0.000 0.894 39 L HN 0.093 nan 8.230 nan 0.000 0.432 40 E N -0.381 119.693 120.200 -0.210 0.000 2.051 40 E HA -0.250 4.101 4.350 0.001 0.000 0.192 40 E C 2.041 178.550 176.600 -0.152 0.000 0.991 40 E CA 1.634 57.917 56.400 -0.196 0.000 0.799 40 E CB -0.156 29.475 29.700 -0.115 0.000 0.748 40 E HN 0.622 nan 8.360 nan 0.000 0.449 41 E N 0.293 120.425 120.200 -0.112 0.000 2.338 41 E HA -0.154 4.196 4.350 0.001 0.000 0.197 41 E C 1.764 178.307 176.600 -0.095 0.000 1.007 41 E CA 0.452 56.802 56.400 -0.084 0.000 0.849 41 E CB 0.131 29.799 29.700 -0.054 0.000 0.774 41 E HN 0.238 nan 8.360 nan 0.000 0.506 42 E N 0.128 120.248 120.200 -0.134 0.000 2.190 42 E HA -0.029 4.321 4.350 0.001 0.000 0.191 42 E C 1.789 178.311 176.600 -0.130 0.000 0.978 42 E CA 0.192 56.516 56.400 -0.128 0.000 0.839 42 E CB 0.289 29.891 29.700 -0.163 0.000 0.787 42 E HN 0.216 nan 8.360 nan 0.000 0.473 43 L N -0.824 120.294 121.223 -0.176 0.000 2.270 43 L HA 0.127 4.467 4.340 0.001 0.000 0.210 43 L C 1.667 178.455 176.870 -0.137 0.000 1.104 43 L CA 0.790 55.521 54.840 -0.183 0.000 0.804 43 L CB 0.181 42.053 42.059 -0.312 0.000 0.937 43 L HN 0.417 nan 8.230 nan 0.000 0.450 44 G N 0.998 109.724 108.800 -0.123 0.000 2.176 44 G HA2 -0.291 3.669 3.960 0.001 0.000 0.253 44 G HA3 -0.291 3.669 3.960 0.001 0.000 0.253 44 G C 0.304 175.152 174.900 -0.087 0.000 0.979 44 G CA 0.375 45.423 45.100 -0.088 0.000 0.641 44 G HN 0.431 nan 8.290 nan 0.000 0.530 45 I N -2.386 118.111 120.570 -0.122 0.000 2.530 45 I HA 0.784 4.955 4.170 0.001 0.000 0.297 45 I C -0.124 175.919 176.117 -0.123 0.000 1.011 45 I CA -1.369 59.867 61.300 -0.108 0.000 1.107 45 I CB 1.619 39.554 38.000 -0.109 0.000 1.285 45 I HN -0.013 nan 8.210 nan 0.000 0.436 46 Q N 4.121 123.881 119.800 -0.066 0.000 2.288 46 Q HA 0.376 4.717 4.340 0.001 0.000 0.258 46 Q C 0.248 176.234 176.000 -0.023 0.000 0.957 46 Q CA -0.245 55.534 55.803 -0.039 0.000 0.919 46 Q CB 2.027 30.767 28.738 0.003 0.000 1.185 46 Q HN 0.739 nan 8.270 nan 0.000 0.408 47 L N 2.230 123.438 121.223 -0.025 0.000 2.357 47 L HA 0.174 4.514 4.340 0.001 0.000 0.211 47 L C 0.255 177.268 176.870 0.238 0.000 1.075 47 L CA 0.352 55.225 54.840 0.055 0.000 0.830 47 L CB 0.165 42.115 42.059 -0.183 0.000 0.996 47 L HN 0.435 nan 8.230 nan 0.000 0.467 48 L N 0.360 121.716 121.223 0.223 0.000 2.317 48 L HA 0.290 4.630 4.340 0.001 0.000 0.281 48 L C -0.202 176.762 176.870 0.155 0.000 1.024 48 L CA -0.535 54.441 54.840 0.227 0.000 0.810 48 L CB 1.839 44.066 42.059 0.280 0.000 1.240 48 L HN -0.107 nan 8.230 nan 0.000 0.427 49 E N 3.394 123.671 120.200 0.127 0.000 1.814 49 E HA 0.124 4.474 4.350 0.001 0.000 0.264 49 E C -0.721 175.950 176.600 0.118 0.000 1.179 49 E CA -0.060 56.398 56.400 0.098 0.000 0.972 49 E CB 0.069 29.811 29.700 0.070 0.000 1.077 49 E HN 0.244 nan 8.360 nan 0.000 0.417 50 R N 1.425 122.003 120.500 0.129 0.000 2.308 50 R HA 0.528 4.868 4.340 0.001 0.000 0.305 50 R C 1.032 177.381 176.300 0.082 0.000 1.053 50 R CA 0.303 56.491 56.100 0.147 0.000 0.957 50 R CB 1.210 31.586 30.300 0.127 0.000 1.022 50 R HN 0.662 nan 8.270 nan 0.000 0.461 51 G N 1.216 110.062 108.800 0.078 0.000 2.313 51 G HA2 -0.280 3.680 3.960 0.001 0.000 0.215 51 G HA3 -0.280 3.680 3.960 0.001 0.000 0.215 51 G C 0.175 175.102 174.900 0.046 0.000 1.023 51 G CA -0.019 45.107 45.100 0.043 0.000 0.626 51 G HN 0.571 nan 8.290 nan 0.000 0.503 52 S N 1.929 117.662 115.700 0.055 0.000 2.452 52 S HA 0.665 5.136 4.470 0.001 0.000 0.284 52 S C 0.380 175.011 174.600 0.051 0.000 1.171 52 S CA -0.519 57.707 58.200 0.044 0.000 1.064 52 S CB 0.405 63.627 63.200 0.037 0.000 0.967 52 S HN 0.385 nan 8.310 nan 0.000 0.484 53 R N 4.357 124.881 120.500 0.039 0.000 2.428 53 R HA 0.500 4.840 4.340 0.001 0.000 0.294 53 R C -2.075 174.236 176.300 0.019 0.000 1.000 53 R CA -1.929 54.193 56.100 0.037 0.000 0.960 53 R CB 0.160 30.482 30.300 0.036 0.000 1.076 53 R HN 0.585 nan 8.270 nan 0.000 0.475 54 P HA 0.124 nan 4.420 nan 0.000 0.274 54 P C -0.389 176.915 177.300 0.007 0.000 1.237 54 P CA -0.489 62.615 63.100 0.007 0.000 0.793 54 P CB 0.496 32.187 31.700 -0.016 0.000 0.977 55 V N 1.735 121.654 119.914 0.008 0.000 2.617 55 V HA 0.058 4.179 4.120 0.001 0.000 0.304 55 V C 0.968 177.036 176.094 -0.044 0.000 1.040 55 V CA 0.429 62.734 62.300 0.008 0.000 1.149 55 V CB -0.852 30.948 31.823 -0.038 0.000 0.914 55 V HN 0.776 nan 8.190 nan 0.000 0.487 56 K N 2.427 122.821 120.400 -0.009 0.000 2.466 56 K HA 0.732 5.052 4.320 0.001 0.000 0.260 56 K C -0.512 176.104 176.600 0.026 0.000 1.011 56 K CA -0.804 55.469 56.287 -0.023 0.000 0.871 56 K CB 2.128 34.619 32.500 -0.016 0.000 1.404 56 K HN 0.569 nan 8.250 nan 0.000 0.450 57 T N -0.815 113.765 114.554 0.044 0.000 2.922 57 T HA 0.256 4.607 4.350 0.001 0.000 0.285 57 T C 0.461 175.248 174.700 0.144 0.000 1.005 57 T CA -0.624 61.561 62.100 0.142 0.000 1.061 57 T CB 0.959 69.957 68.868 0.215 0.000 1.007 57 T HN 0.674 nan 8.240 nan 0.000 0.502 58 T N 0.067 114.723 114.554 0.170 0.000 2.860 58 T HA 0.256 4.607 4.350 0.001 0.000 0.299 58 T C -1.782 173.028 174.700 0.184 0.000 1.045 58 T CA -1.484 60.698 62.100 0.137 0.000 1.071 58 T CB 0.152 69.087 68.868 0.113 0.000 0.985 58 T HN 0.288 nan 8.240 nan 0.000 0.537 59 P HA -0.103 nan 4.420 nan 0.000 0.216 59 P C 1.236 178.697 177.300 0.268 0.000 1.153 59 P CA 1.132 64.341 63.100 0.182 0.000 0.858 59 P CB 0.015 31.778 31.700 0.104 0.000 0.789 60 E N -0.732 119.589 120.200 0.202 0.000 2.110 60 E HA -0.094 4.257 4.350 0.001 0.000 0.193 60 E C 2.290 179.080 176.600 0.317 0.000 0.988 60 E CA 1.530 58.063 56.400 0.222 0.000 0.804 60 E CB -1.388 28.378 29.700 0.110 0.000 0.745 60 E HN 0.258 nan 8.360 nan 0.000 0.458 61 G N -0.127 108.851 108.800 0.297 0.000 2.421 61 G HA2 -0.297 3.663 3.960 0.001 0.000 0.217 61 G HA3 -0.297 3.663 3.960 0.001 0.000 0.217 61 G C 1.452 176.700 174.900 0.580 0.000 1.143 61 G CA 0.947 46.294 45.100 0.412 0.000 0.784 61 G HN 0.375 nan 8.290 nan 0.000 0.541 62 H N -0.398 118.897 119.070 0.375 0.000 2.353 62 H HA -0.043 4.514 4.556 0.001 0.000 0.300 62 H C 1.983 177.556 175.328 0.409 0.000 1.090 62 H CA 1.579 57.834 56.048 0.345 0.000 1.327 62 H CB -0.333 29.568 29.762 0.232 0.000 1.383 62 H HN 0.268 nan 8.280 nan 0.000 0.508 63 F N -0.199 119.862 119.950 0.186 0.000 2.146 63 F HA -0.117 4.411 4.527 0.001 0.000 0.298 63 F C 2.011 177.936 175.800 0.209 0.000 1.096 63 F CA 1.255 59.331 58.000 0.126 0.000 1.275 63 F CB -0.780 38.323 39.000 0.172 0.000 1.008 63 F HN 0.247 nan 8.300 nan 0.000 0.480 64 F N -0.174 119.829 119.950 0.089 0.000 2.171 64 F HA -0.215 4.312 4.527 0.001 0.000 0.300 64 F C 2.338 178.215 175.800 0.129 0.000 1.090 64 F CA 1.845 59.844 58.000 -0.002 0.000 1.293 64 F CB -1.064 37.952 39.000 0.026 0.000 1.013 64 F HN 0.190 nan 8.300 nan 0.000 0.486 65 Y N 1.269 121.722 120.300 0.256 0.000 2.165 65 Y HA -0.271 4.280 4.550 0.001 0.000 0.286 65 Y C 2.369 178.206 175.900 -0.105 0.000 1.155 65 Y CA 2.232 60.448 58.100 0.193 0.000 1.164 65 Y CB -0.871 37.672 38.460 0.137 0.000 0.978 65 Y HN 0.233 nan 8.280 nan 0.000 0.513 66 Q N -1.459 118.128 119.800 -0.355 0.000 2.084 66 Q HA -0.241 4.099 4.340 0.001 0.000 0.202 66 Q C 2.095 177.809 176.000 -0.477 0.000 0.978 66 Q CA 2.017 57.533 55.803 -0.480 0.000 0.844 66 Q CB -0.494 28.046 28.738 -0.331 0.000 0.898 66 Q HN 0.657 nan 8.270 nan 0.000 0.426 67 Y N 0.402 120.338 120.300 -0.606 0.000 2.263 67 Y HA -0.186 4.364 4.550 0.001 0.000 0.292 67 Y C 2.294 177.896 175.900 -0.497 0.000 1.130 67 Y CA 0.978 58.748 58.100 -0.551 0.000 1.179 67 Y CB -0.068 38.012 38.460 -0.634 0.000 0.998 67 Y HN 0.129 nan 8.280 nan 0.000 0.532 68 A N 0.277 122.834 122.820 -0.439 0.000 1.883 68 A HA -0.211 4.110 4.320 0.001 0.000 0.217 68 A C 2.245 179.668 177.584 -0.268 0.000 1.186 68 A CA 1.899 53.703 52.037 -0.388 0.000 0.624 68 A CB -1.025 17.736 19.000 -0.398 0.000 0.822 68 A HN 0.540 nan 8.150 nan 0.000 0.444 69 I N -1.046 119.304 120.570 -0.367 0.000 2.179 69 I HA -0.248 3.922 4.170 0.001 0.000 0.242 69 I C 2.586 178.541 176.117 -0.270 0.000 1.088 69 I CA 1.936 63.035 61.300 -0.335 0.000 1.357 69 I CB -0.227 37.465 38.000 -0.512 0.000 1.051 69 I HN 0.293 nan 8.210 nan 0.000 0.409 70 K N 1.047 121.250 120.400 -0.327 0.000 2.032 70 K HA -0.200 4.120 4.320 0.001 0.000 0.209 70 K C 2.056 178.516 176.600 -0.235 0.000 1.048 70 K CA 1.395 57.498 56.287 -0.306 0.000 0.927 70 K CB -0.490 31.742 32.500 -0.447 0.000 0.712 70 K HN 0.164 nan 8.250 nan 0.000 0.441 71 L N 0.626 121.721 121.223 -0.213 0.000 2.056 71 L HA -0.131 4.209 4.340 0.001 0.000 0.207 71 L C 1.941 178.763 176.870 -0.079 0.000 1.078 71 L CA 1.654 56.430 54.840 -0.107 0.000 0.749 71 L CB -0.627 41.419 42.059 -0.022 0.000 0.901 71 L HN 0.315 nan 8.230 nan 0.000 0.433 72 L N -0.576 120.594 121.223 -0.088 0.000 2.042 72 L HA -0.235 4.105 4.340 0.001 0.000 0.210 72 L C 2.773 179.606 176.870 -0.063 0.000 1.076 72 L CA 1.582 56.386 54.840 -0.060 0.000 0.749 72 L CB -0.576 41.452 42.059 -0.052 0.000 0.893 72 L HN 0.282 nan 8.230 nan 0.000 0.432 73 S N -0.287 115.360 115.700 -0.088 0.000 2.406 73 S HA -0.108 4.363 4.470 0.001 0.000 0.228 73 S C 1.744 176.301 174.600 -0.072 0.000 1.020 73 S CA 1.068 59.219 58.200 -0.081 0.000 0.965 73 S CB -0.165 62.973 63.200 -0.104 0.000 0.798 73 S HN 0.431 nan 8.310 nan 0.000 0.488 74 N N 1.108 119.760 118.700 -0.080 0.000 2.331 74 N HA 0.002 4.742 4.740 0.001 0.000 0.180 74 N C 1.666 177.151 175.510 -0.041 0.000 1.019 74 N CA 0.920 53.932 53.050 -0.063 0.000 0.881 74 N CB -0.564 37.880 38.487 -0.072 0.000 0.972 74 N HN 0.255 nan 8.380 nan 0.000 0.435 75 V N 1.786 121.678 119.914 -0.037 0.000 2.261 75 V HA -0.205 3.916 4.120 0.001 0.000 0.246 75 V C 1.798 177.878 176.094 -0.023 0.000 1.047 75 V CA 1.600 63.885 62.300 -0.024 0.000 1.015 75 V CB -0.463 31.348 31.823 -0.020 0.000 0.642 75 V HN 0.210 nan 8.190 nan 0.000 0.446 76 D N -0.523 119.860 120.400 -0.028 0.000 2.133 76 D HA -0.257 4.383 4.640 0.001 0.000 0.195 76 D C 2.193 178.480 176.300 -0.023 0.000 0.997 76 D CA 1.799 55.785 54.000 -0.024 0.000 0.840 76 D CB -0.121 40.662 40.800 -0.029 0.000 0.947 76 D HN 0.535 nan 8.370 nan 0.000 0.452 77 Q N -0.257 119.525 119.800 -0.029 0.000 2.083 77 Q HA -0.092 4.248 4.340 0.001 0.000 0.198 77 Q C 2.258 178.246 176.000 -0.020 0.000 0.969 77 Q CA 0.687 56.475 55.803 -0.026 0.000 0.838 77 Q CB -0.003 28.715 28.738 -0.033 0.000 0.900 77 Q HN 0.242 nan 8.270 nan 0.000 0.436 78 M N -0.235 119.354 119.600 -0.020 0.000 2.082 78 M HA -0.227 4.253 4.480 0.001 0.000 0.258 78 M C 1.997 178.291 176.300 -0.010 0.000 1.071 78 M CA 1.748 57.040 55.300 -0.014 0.000 1.103 78 M CB -0.247 32.345 32.600 -0.012 0.000 1.307 78 M HN 0.142 nan 8.290 nan 0.000 0.409 79 V N 0.066 119.974 119.914 -0.010 0.000 2.250 79 V HA -0.344 3.776 4.120 0.001 0.000 0.250 79 V C 2.587 178.677 176.094 -0.007 0.000 1.060 79 V CA 2.396 64.692 62.300 -0.008 0.000 1.030 79 V CB -1.129 30.689 31.823 -0.008 0.000 0.643 79 V HN 0.737 nan 8.190 nan 0.000 0.445 80 S N -1.128 114.566 115.700 -0.009 0.000 2.353 80 S HA -0.246 4.224 4.470 0.001 0.000 0.222 80 S C 2.061 176.657 174.600 -0.007 0.000 1.035 80 S CA 2.005 60.200 58.200 -0.008 0.000 1.025 80 S CB -0.281 62.912 63.200 -0.010 0.000 0.902 80 S HN 0.395 nan 8.310 nan 0.000 0.440 81 M N 1.204 120.799 119.600 -0.008 0.000 2.082 81 M HA -0.091 4.389 4.480 0.001 0.000 0.258 81 M C 2.295 178.592 176.300 -0.004 0.000 1.069 81 M CA 1.855 57.151 55.300 -0.007 0.000 1.102 81 M CB -2.349 30.246 32.600 -0.009 0.000 1.336 81 M HN 0.364 nan 8.290 nan 0.000 0.404 82 T N 0.020 114.572 114.554 -0.004 0.000 2.881 82 T HA -0.141 4.210 4.350 0.001 0.000 0.270 82 T C 1.842 176.542 174.700 -0.000 0.000 1.068 82 T CA 1.203 63.302 62.100 -0.002 0.000 1.131 82 T CB -0.138 68.728 68.868 -0.002 0.000 0.871 82 T HN 0.383 nan 8.240 nan 0.000 0.479 83 K N 0.268 120.668 120.400 -0.001 0.000 2.418 83 K HA 0.162 4.482 4.320 0.001 0.000 0.195 83 K C 2.489 179.091 176.600 0.003 0.000 1.035 83 K CA 0.263 56.551 56.287 0.001 0.000 1.003 83 K CB 0.158 32.659 32.500 0.001 0.000 0.793 83 K HN 0.208 nan 8.250 nan 0.000 0.494 84 R N 0.209 120.710 120.500 0.001 0.000 2.080 84 R HA 0.047 4.387 4.340 0.001 0.000 0.222 84 R C 2.011 178.313 176.300 0.003 0.000 1.107 84 R CA 1.013 57.115 56.100 0.002 0.000 0.980 84 R CB -0.205 30.095 30.300 0.000 0.000 0.879 84 R HN 0.151 nan 8.270 nan 0.000 0.439 85 I N 1.195 121.767 120.570 0.002 0.000 2.546 85 I HA -0.062 4.108 4.170 0.001 0.000 0.255 85 I C 1.140 177.260 176.117 0.004 0.000 1.163 85 I CA 0.240 61.542 61.300 0.003 0.000 1.457 85 I CB -0.286 37.715 38.000 0.002 0.000 1.092 85 I HN -0.025 nan 8.210 nan 0.000 0.434 86 A N 0.224 123.047 122.820 0.005 0.000 2.401 86 A HA 0.408 4.728 4.320 0.001 0.000 0.259 86 A C 1.051 178.639 177.584 0.008 0.000 1.103 86 A CA 0.145 52.185 52.037 0.006 0.000 0.789 86 A CB 0.326 19.329 19.000 0.005 0.000 1.035 86 A HN 0.231 nan 8.150 nan 0.000 0.491 87 S N 0.952 116.657 115.700 0.008 0.000 3.884 87 S HA -0.138 4.332 4.470 0.001 0.000 0.374 87 S C 0.858 175.465 174.600 0.012 0.000 0.971 87 S CA 0.482 58.688 58.200 0.011 0.000 1.152 87 S CB -1.772 61.436 63.200 0.013 0.000 0.877 87 S HN 1.230 nan 8.310 nan 0.000 0.491 88 V N 0.098 120.018 119.914 0.009 0.000 2.346 88 V HA 0.077 4.197 4.120 0.001 0.000 0.244 88 V C 1.292 177.391 176.094 0.008 0.000 1.037 88 V CA 1.701 64.008 62.300 0.010 0.000 1.029 88 V CB -0.307 31.520 31.823 0.008 0.000 0.663 88 V HN 0.730 nan 8.190 nan 0.000 0.454 89 E N 1.853 122.054 120.200 0.001 0.000 2.166 89 E HA 0.088 4.439 4.350 0.001 0.000 0.279 89 E C 0.149 176.736 176.600 -0.022 0.000 1.095 89 E CA -0.324 56.070 56.400 -0.010 0.000 0.888 89 E CB 0.351 30.044 29.700 -0.012 0.000 1.041 89 E HN 0.092 nan 8.360 nan 0.000 0.414 90 K N 2.982 123.356 120.400 -0.044 0.000 2.368 90 K HA 0.136 4.457 4.320 0.001 0.000 0.282 90 K C -0.930 175.598 176.600 -0.121 0.000 1.035 90 K CA 0.214 56.449 56.287 -0.087 0.000 0.973 90 K CB 1.064 33.470 32.500 -0.157 0.000 0.957 90 K HN 0.509 nan 8.250 nan 0.000 0.474 91 T N 4.488 118.989 114.554 -0.088 0.000 2.861 91 T HA 0.445 4.796 4.350 0.001 0.000 0.287 91 T C -0.377 174.298 174.700 -0.041 0.000 1.003 91 T CA -0.683 61.384 62.100 -0.056 0.000 0.977 91 T CB 1.177 70.047 68.868 0.004 0.000 0.996 91 T HN 0.264 nan 8.240 nan 0.000 0.448 92 I N 3.267 123.825 120.570 -0.021 0.000 2.355 92 I HA 0.387 4.557 4.170 0.001 0.000 0.288 92 I C 0.292 176.480 176.117 0.119 0.000 0.999 92 I CA -0.766 60.565 61.300 0.052 0.000 1.163 92 I CB 1.374 39.425 38.000 0.085 0.000 1.316 92 I HN 0.469 nan 8.210 nan 0.000 0.454 93 R N 6.650 127.240 120.500 0.150 0.000 2.229 93 R HA 0.668 5.008 4.340 0.001 0.000 0.328 93 R C -0.670 175.773 176.300 0.239 0.000 1.009 93 R CA -0.402 55.843 56.100 0.242 0.000 0.864 93 R CB 1.600 32.054 30.300 0.256 0.000 1.085 93 R HN 0.470 nan 8.270 nan 0.000 0.453 94 I N 1.971 122.723 120.570 0.304 0.000 2.418 94 I HA 0.357 4.527 4.170 0.001 0.000 0.287 94 I C 0.514 176.894 176.117 0.437 0.000 1.008 94 I CA -0.679 60.819 61.300 0.331 0.000 1.104 94 I CB 2.162 40.366 38.000 0.339 0.000 1.264 94 I HN 0.645 nan 8.210 nan 0.000 0.438 95 G N 5.706 114.719 108.800 0.354 0.000 2.412 95 G HA2 0.769 4.730 3.960 0.001 0.000 0.318 95 G HA3 0.769 4.730 3.960 0.001 0.000 0.318 95 G C -1.079 174.059 174.900 0.396 0.000 1.146 95 G CA -0.296 44.964 45.100 0.266 0.000 0.882 95 G HN 0.581 nan 8.290 nan 0.000 0.501 96 F N -0.214 119.864 119.950 0.213 0.000 2.693 96 F HA 0.663 5.191 4.527 0.000 0.000 0.309 96 F C -0.604 175.277 175.800 0.135 0.000 1.129 96 F CA -1.678 56.449 58.000 0.212 0.000 0.948 96 F CB 1.164 40.255 39.000 0.153 0.000 1.315 96 F HN 0.646 nan 8.300 nan 0.000 0.447 97 V N 0.489 120.567 119.914 0.273 0.000 2.716 97 V HA 0.746 4.866 4.120 0.001 0.000 0.304 97 V C 1.098 177.350 176.094 0.263 0.000 1.053 97 V CA 0.307 62.702 62.300 0.159 0.000 0.984 97 V CB 1.066 32.983 31.823 0.155 0.000 1.021 97 V HN 1.343 nan 8.190 nan 0.000 0.467 98 G N 2.500 111.398 108.800 0.163 0.000 2.450 98 G HA2 -0.244 3.717 3.960 0.001 0.000 0.220 98 G HA3 -0.244 3.717 3.960 0.001 0.000 0.220 98 G C 1.476 176.426 174.900 0.085 0.000 1.130 98 G CA 1.355 46.545 45.100 0.150 0.000 0.760 98 G HN 1.303 nan 8.290 nan 0.000 0.557 99 S N 0.334 116.114 115.700 0.133 0.000 2.428 99 S HA 0.091 4.562 4.470 0.001 0.000 0.230 99 S C 2.168 176.835 174.600 0.111 0.000 1.014 99 S CA 0.546 58.838 58.200 0.154 0.000 0.957 99 S CB -0.269 62.953 63.200 0.036 0.000 0.784 99 S HN 0.276 nan 8.310 nan 0.000 0.499 100 L N 0.633 121.903 121.223 0.079 0.000 2.456 100 L HA 0.143 4.483 4.340 0.001 0.000 0.224 100 L C 2.045 178.859 176.870 -0.093 0.000 1.148 100 L CA 0.480 55.337 54.840 0.028 0.000 0.825 100 L CB -0.456 41.646 42.059 0.072 0.000 0.937 100 L HN 0.335 nan 8.230 nan 0.000 0.450 101 L N -1.558 119.547 121.223 -0.197 0.000 2.376 101 L HA -0.140 4.201 4.340 0.001 0.000 0.219 101 L C 1.616 178.239 176.870 -0.412 0.000 1.133 101 L CA 0.854 55.458 54.840 -0.393 0.000 0.816 101 L CB -0.193 41.557 42.059 -0.515 0.000 0.933 101 L HN 0.211 nan 8.230 nan 0.000 0.449 102 F N -0.829 119.083 119.950 -0.063 0.000 2.749 102 F HA 0.213 4.740 4.527 0.001 0.000 0.300 102 F C 1.727 177.483 175.800 -0.073 0.000 1.103 102 F CA -0.045 57.914 58.000 -0.069 0.000 1.342 102 F CB -0.442 38.515 39.000 -0.072 0.000 1.098 102 F HN -0.087 nan 8.300 nan 0.000 0.586 103 G N -0.203 108.635 108.800 0.064 0.000 3.022 103 G HA2 0.301 4.261 3.960 0.001 0.000 0.157 103 G HA3 0.301 4.261 3.960 0.001 0.000 0.157 103 G C 0.833 175.719 174.900 -0.022 0.000 1.468 103 G CA -0.389 44.730 45.100 0.031 0.000 1.058 103 G HN 0.081 nan 8.290 nan 0.000 0.581 104 L N -0.142 121.073 121.223 -0.013 0.000 2.446 104 L HA 0.155 4.496 4.340 0.001 0.000 0.219 104 L C 2.568 179.377 176.870 -0.101 0.000 1.116 104 L CA -0.111 54.708 54.840 -0.035 0.000 0.844 104 L CB -0.141 41.942 42.059 0.039 0.000 0.970 104 L HN 0.291 nan 8.230 nan 0.000 0.457 105 L N 1.131 122.250 121.223 -0.174 0.000 2.021 105 L HA -0.165 4.175 4.340 0.001 0.000 0.215 105 L C -0.420 176.278 176.870 -0.287 0.000 1.074 105 L CA 2.362 57.005 54.840 -0.328 0.000 0.760 105 L CB -1.365 40.408 42.059 -0.476 0.000 0.889 105 L HN 0.110 nan 8.230 nan 0.000 0.433 106 P HA -0.213 nan 4.420 nan 0.000 0.215 106 P C 1.424 178.654 177.300 -0.117 0.000 1.157 106 P CA 1.996 64.975 63.100 -0.202 0.000 0.868 106 P CB -0.281 31.304 31.700 -0.192 0.000 0.788 107 R N -0.084 120.348 120.500 -0.114 0.000 2.120 107 R HA -0.065 4.275 4.340 0.001 0.000 0.234 107 R C 2.059 178.340 176.300 -0.032 0.000 1.123 107 R CA 1.477 57.526 56.100 -0.085 0.000 0.975 107 R CB -1.498 28.728 30.300 -0.123 0.000 0.866 107 R HN 0.157 nan 8.270 nan 0.000 0.446 108 I N 1.306 121.838 120.570 -0.062 0.000 2.179 108 I HA -0.266 3.905 4.170 0.001 0.000 0.242 108 I C 2.467 178.589 176.117 0.009 0.000 1.088 108 I CA 1.466 62.739 61.300 -0.045 0.000 1.357 108 I CB -0.207 37.728 38.000 -0.109 0.000 1.051 108 I HN 0.129 nan 8.210 nan 0.000 0.409 109 I N -0.186 120.368 120.570 -0.027 0.000 2.226 109 I HA -0.353 3.817 4.170 0.001 0.000 0.245 109 I C 2.622 178.807 176.117 0.114 0.000 1.100 109 I CA 1.601 62.926 61.300 0.042 0.000 1.374 109 I CB -0.435 37.538 38.000 -0.046 0.000 1.057 109 I HN 0.284 nan 8.210 nan 0.000 0.413 110 H N 0.302 119.362 119.070 -0.017 0.000 2.387 110 H HA -0.213 4.344 4.556 0.001 0.000 0.299 110 H C 1.949 177.278 175.328 0.001 0.000 1.090 110 H CA 1.714 57.750 56.048 -0.021 0.000 1.332 110 H CB 0.120 29.848 29.762 -0.057 0.000 1.386 110 H HN 0.164 nan 8.280 nan 0.000 0.516 111 L N -0.620 120.675 121.223 0.120 0.000 2.023 111 L HA -0.110 4.230 4.340 0.001 0.000 0.205 111 L C 2.052 178.973 176.870 0.083 0.000 1.073 111 L CA 1.730 56.612 54.840 0.071 0.000 0.745 111 L CB -1.163 40.927 42.059 0.052 0.000 0.900 111 L HN 0.342 nan 8.230 nan 0.000 0.435 112 Y N 0.661 120.973 120.300 0.019 0.000 2.139 112 Y HA -0.349 4.201 4.550 0.001 0.000 0.282 112 Y C 2.881 178.851 175.900 0.116 0.000 1.179 112 Y CA 2.379 60.538 58.100 0.098 0.000 1.161 112 Y CB -0.350 38.163 38.460 0.090 0.000 0.970 112 Y HN 0.244 nan 8.280 nan 0.000 0.511 113 R N -0.291 120.211 120.500 0.002 0.000 2.083 113 R HA -0.209 4.131 4.340 0.001 0.000 0.237 113 R C 2.172 178.368 176.300 -0.173 0.000 1.137 113 R CA 1.876 57.897 56.100 -0.132 0.000 0.951 113 R CB -0.190 30.018 30.300 -0.153 0.000 0.851 113 R HN 0.357 nan 8.270 nan 0.000 0.434 114 Q N -0.023 119.666 119.800 -0.186 0.000 2.124 114 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 114 Q C 1.993 177.899 176.000 -0.156 0.000 0.977 114 Q CA 1.669 57.374 55.803 -0.164 0.000 0.850 114 Q CB -0.311 28.347 28.738 -0.134 0.000 0.901 114 Q HN 0.467 nan 8.270 nan 0.000 0.429 115 A N 0.542 123.259 122.820 -0.171 0.000 2.067 115 A HA -0.114 4.207 4.320 0.001 0.000 0.219 115 A C 0.580 177.824 177.584 -0.567 0.000 1.158 115 A CA 0.858 52.706 52.037 -0.314 0.000 0.661 115 A CB -0.182 18.654 19.000 -0.273 0.000 0.801 115 A HN 0.318 nan 8.150 nan 0.000 0.452 116 H N -1.420 117.507 119.070 -0.238 0.000 2.448 116 H HA 0.216 4.772 4.556 0.000 0.000 0.237 116 H C -2.247 172.971 175.328 -0.184 0.000 1.391 116 H CA -1.438 54.479 56.048 -0.219 0.000 1.477 116 H CB 0.710 30.264 29.762 -0.347 0.000 1.520 116 H HN 0.254 nan 8.280 nan 0.000 0.502 117 P HA -0.064 nan 4.420 nan 0.000 0.226 117 P C 1.071 178.342 177.300 -0.048 0.000 1.153 117 P CA 0.796 63.856 63.100 -0.067 0.000 0.777 117 P CB 0.491 32.151 31.700 -0.067 0.000 0.794 118 N N -1.029 117.654 118.700 -0.028 0.000 2.270 118 N HA 0.088 4.829 4.740 0.001 0.000 0.198 118 N C -0.016 175.464 175.510 -0.050 0.000 1.117 118 N CA 0.001 53.036 53.050 -0.025 0.000 0.845 118 N CB -0.061 38.425 38.487 -0.002 0.000 0.980 118 N HN 0.160 nan 8.380 nan 0.000 0.486 119 L N 0.850 122.026 121.223 -0.080 0.000 2.295 119 L HA 0.344 4.684 4.340 0.001 0.000 0.285 119 L C 0.368 177.171 176.870 -0.112 0.000 1.035 119 L CA -0.573 54.176 54.840 -0.152 0.000 0.806 119 L CB 1.131 43.030 42.059 -0.267 0.000 1.214 119 L HN -0.123 nan 8.230 nan 0.000 0.426 120 R N 5.190 125.631 120.500 -0.098 0.000 2.265 120 R HA 0.505 4.845 4.340 0.001 0.000 0.314 120 R C -1.220 175.055 176.300 -0.042 0.000 1.053 120 R CA -0.292 55.774 56.100 -0.056 0.000 0.931 120 R CB 0.415 30.694 30.300 -0.035 0.000 1.024 120 R HN 0.690 nan 8.270 nan 0.000 0.457 121 I N 3.833 124.392 120.570 -0.018 0.000 2.410 121 I HA 0.224 4.394 4.170 0.001 0.000 0.286 121 I C -0.516 175.606 176.117 0.008 0.000 1.009 121 I CA -0.522 60.792 61.300 0.023 0.000 1.111 121 I CB 2.007 40.039 38.000 0.054 0.000 1.262 121 I HN 0.548 nan 8.210 nan 0.000 0.443 122 E N 6.495 126.711 120.200 0.027 0.000 2.175 122 E HA 0.618 4.969 4.350 0.001 0.000 0.278 122 E C -1.196 175.315 176.600 -0.150 0.000 0.969 122 E CA -0.526 55.824 56.400 -0.083 0.000 0.796 122 E CB 1.925 31.649 29.700 0.041 0.000 1.104 122 E HN 0.430 nan 8.360 nan 0.000 0.395 123 L N 3.796 124.811 121.223 -0.346 0.000 2.346 123 L HA 0.508 4.849 4.340 0.001 0.000 0.276 123 L C -1.261 175.382 176.870 -0.379 0.000 1.006 123 L CA -0.947 53.839 54.840 -0.091 0.000 0.817 123 L CB 0.940 43.080 42.059 0.135 0.000 1.272 123 L HN 0.573 nan 8.230 nan 0.000 0.421 124 Y N 0.791 121.196 120.300 0.175 0.000 2.331 124 Y HA 0.202 4.752 4.550 0.000 0.000 0.326 124 Y C 0.045 175.562 175.900 -0.638 0.000 1.020 124 Y CA -0.742 57.286 58.100 -0.120 0.000 1.136 124 Y CB 1.758 40.177 38.460 -0.068 0.000 1.157 124 Y HN 0.499 nan 8.280 nan 0.000 0.444 125 E N 6.211 126.069 120.200 -0.570 0.000 2.220 125 E HA 0.308 4.658 4.350 0.001 0.000 0.272 125 E C -0.839 175.541 176.600 -0.366 0.000 1.099 125 E CA -0.038 55.859 56.400 -0.838 0.000 0.907 125 E CB 0.272 29.755 29.700 -0.362 0.000 1.022 125 E HN 0.728 nan 8.360 nan 0.000 0.428 126 M N 1.998 121.390 119.600 -0.346 0.000 2.531 126 M HA 0.582 5.062 4.480 0.001 0.000 0.286 126 M C -0.045 176.217 176.300 -0.062 0.000 1.232 126 M CA -1.064 54.157 55.300 -0.132 0.000 0.877 126 M CB 1.650 34.202 32.600 -0.080 0.000 1.726 126 M HN 0.270 nan 8.290 nan 0.000 0.463 127 G N 0.599 109.390 108.800 -0.015 0.000 2.599 127 G HA2 0.420 4.380 3.960 0.001 0.000 0.264 127 G HA3 0.420 4.380 3.960 0.001 0.000 0.264 127 G C 0.447 175.364 174.900 0.029 0.000 1.200 127 G CA -0.251 44.865 45.100 0.026 0.000 0.896 127 G HN 0.888 nan 8.290 nan 0.000 0.536 128 T N -0.188 114.395 114.554 0.049 0.000 2.833 128 T HA -0.123 4.227 4.350 0.001 0.000 0.269 128 T C 2.109 176.818 174.700 0.014 0.000 1.054 128 T CA 1.322 63.447 62.100 0.041 0.000 1.135 128 T CB -0.078 68.825 68.868 0.058 0.000 0.869 128 T HN 0.533 nan 8.240 nan 0.000 0.466 129 K N 1.329 121.737 120.400 0.013 0.000 2.026 129 K HA 0.001 4.321 4.320 0.001 0.000 0.208 129 K C 2.614 179.208 176.600 -0.009 0.000 1.048 129 K CA 1.231 57.518 56.287 0.001 0.000 0.929 129 K CB -0.376 32.128 32.500 0.006 0.000 0.713 129 K HN 0.322 nan 8.250 nan 0.000 0.439 130 A N 1.072 123.887 122.820 -0.009 0.000 1.930 130 A HA -0.186 4.134 4.320 0.001 0.000 0.217 130 A C 2.016 179.583 177.584 -0.028 0.000 1.175 130 A CA 1.311 53.335 52.037 -0.023 0.000 0.627 130 A CB -0.446 18.537 19.000 -0.027 0.000 0.815 130 A HN 0.449 nan 8.150 nan 0.000 0.443 131 Q N -0.725 119.065 119.800 -0.017 0.000 2.050 131 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 131 Q C 2.227 178.212 176.000 -0.026 0.000 0.980 131 Q CA 2.125 57.919 55.803 -0.015 0.000 0.840 131 Q CB -0.451 28.291 28.738 0.007 0.000 0.898 131 Q HN 0.710 nan 8.270 nan 0.000 0.424 132 T N 1.109 115.647 114.554 -0.027 0.000 2.684 132 T HA -0.162 4.189 4.350 0.001 0.000 0.267 132 T C 1.536 176.215 174.700 -0.036 0.000 1.036 132 T CA 1.265 63.343 62.100 -0.036 0.000 1.148 132 T CB -0.176 68.671 68.868 -0.037 0.000 0.863 132 T HN 0.214 nan 8.240 nan 0.000 0.436 133 E N 1.397 121.578 120.200 -0.033 0.000 2.077 133 E HA -0.012 4.338 4.350 0.001 0.000 0.193 133 E C 2.548 179.124 176.600 -0.040 0.000 0.989 133 E CA 1.242 57.622 56.400 -0.034 0.000 0.800 133 E CB -0.623 29.058 29.700 -0.031 0.000 0.746 133 E HN 0.549 nan 8.360 nan 0.000 0.452 134 A N 0.597 123.389 122.820 -0.046 0.000 2.014 134 A HA -0.052 4.269 4.320 0.001 0.000 0.218 134 A C 2.329 179.886 177.584 -0.045 0.000 1.163 134 A CA 0.683 52.686 52.037 -0.058 0.000 0.652 134 A CB -0.426 18.527 19.000 -0.078 0.000 0.808 134 A HN 0.145 nan 8.150 nan 0.000 0.449 135 L N -0.754 120.446 121.223 -0.037 0.000 2.007 135 L HA -0.126 4.214 4.340 0.001 0.000 0.205 135 L C 2.515 179.367 176.870 -0.031 0.000 1.073 135 L CA 1.494 56.314 54.840 -0.032 0.000 0.744 135 L CB -0.391 41.644 42.059 -0.040 0.000 0.898 135 L HN 0.269 nan 8.230 nan 0.000 0.435 136 K N 0.039 120.418 120.400 -0.034 0.000 2.127 136 K HA -0.239 4.081 4.320 0.001 0.000 0.208 136 K C 1.633 178.218 176.600 -0.027 0.000 1.047 136 K CA 1.631 57.899 56.287 -0.031 0.000 0.927 136 K CB -0.123 32.358 32.500 -0.032 0.000 0.716 136 K HN 0.369 nan 8.250 nan 0.000 0.450 137 E N -0.922 119.261 120.200 -0.029 0.000 2.489 137 E HA 0.019 4.369 4.350 0.001 0.000 0.193 137 E C 0.921 177.506 176.600 -0.025 0.000 1.057 137 E CA 0.237 56.621 56.400 -0.028 0.000 0.866 137 E CB 0.451 30.130 29.700 -0.034 0.000 0.916 137 E HN 0.500 nan 8.360 nan 0.000 0.500 138 G N 1.734 110.521 108.800 -0.021 0.000 2.284 138 G HA2 -0.426 3.535 3.960 0.001 0.000 0.261 138 G HA3 -0.426 3.535 3.960 0.001 0.000 0.261 138 G C 1.104 175.994 174.900 -0.018 0.000 0.997 138 G CA 0.645 45.738 45.100 -0.012 0.000 0.621 138 G HN 0.293 nan 8.290 nan 0.000 0.534 139 R N 0.336 120.812 120.500 -0.040 0.000 2.139 139 R HA 0.057 4.397 4.340 0.001 0.000 0.243 139 R C 1.635 177.895 176.300 -0.066 0.000 1.145 139 R CA 1.688 57.746 56.100 -0.071 0.000 0.976 139 R CB -0.322 29.912 30.300 -0.111 0.000 0.866 139 R HN 0.805 nan 8.270 nan 0.000 0.449 140 I N -4.405 116.146 120.570 -0.031 0.000 3.042 140 I HA 0.325 4.495 4.170 0.001 0.000 0.310 140 I C -0.431 175.705 176.117 0.032 0.000 1.117 140 I CA -0.917 60.394 61.300 0.019 0.000 1.003 140 I CB 2.333 40.352 38.000 0.033 0.000 1.228 140 I HN -0.292 nan 8.210 nan 0.000 0.443 141 D N 2.030 122.467 120.400 0.062 0.000 2.422 141 D HA 0.352 4.992 4.640 0.001 0.000 0.218 141 D C 0.299 176.617 176.300 0.031 0.000 1.047 141 D CA 0.577 54.611 54.000 0.058 0.000 0.885 141 D CB 1.369 42.223 40.800 0.090 0.000 1.035 141 D HN 0.675 nan 8.370 nan 0.000 0.502 142 A N 0.507 123.338 122.820 0.019 0.000 2.465 142 A HA 0.629 4.950 4.320 0.001 0.000 0.292 142 A C -0.197 177.326 177.584 -0.100 0.000 1.041 142 A CA -0.435 51.553 52.037 -0.082 0.000 0.718 142 A CB 1.799 20.742 19.000 -0.095 0.000 1.266 142 A HN 0.029 nan 8.150 nan 0.000 0.403 143 G N 0.314 108.995 108.800 -0.198 0.000 2.420 143 G HA2 0.695 4.655 3.960 0.001 0.000 0.331 143 G HA3 0.695 4.655 3.960 0.001 0.000 0.331 143 G C -1.225 173.504 174.900 -0.285 0.000 1.168 143 G CA -0.538 44.501 45.100 -0.101 0.000 0.936 143 G HN 0.442 nan 8.290 nan 0.000 0.479 144 F N 0.389 120.433 119.950 0.157 0.000 2.493 144 F HA 0.725 5.252 4.527 0.000 0.000 0.329 144 F C 0.684 176.586 175.800 0.170 0.000 1.126 144 F CA -0.318 57.783 58.000 0.169 0.000 0.937 144 F CB 2.803 41.910 39.000 0.178 0.000 1.146 144 F HN 0.778 nan 8.300 nan 0.000 0.442 145 G N 1.914 110.915 108.800 0.335 0.000 2.687 145 G HA2 0.471 4.431 3.960 0.001 0.000 0.291 145 G HA3 0.471 4.431 3.960 0.001 0.000 0.291 145 G C -0.366 174.698 174.900 0.272 0.000 1.420 145 G CA -0.816 44.441 45.100 0.263 0.000 0.796 145 G HN 0.533 nan 8.290 nan 0.000 0.485 146 R N -1.292 119.338 120.500 0.217 0.000 2.365 146 R HA 0.288 4.629 4.340 0.001 0.000 0.223 146 R C -0.164 176.271 176.300 0.225 0.000 0.899 146 R CA 0.019 56.214 56.100 0.157 0.000 1.059 146 R CB 0.261 30.602 30.300 0.068 0.000 1.086 146 R HN 0.244 nan 8.270 nan 0.000 0.522 147 L N 1.551 122.919 121.223 0.242 0.000 2.341 147 L HA 0.320 4.660 4.340 0.001 0.000 0.278 147 L C -0.235 176.660 176.870 0.042 0.000 1.005 147 L CA -0.664 54.281 54.840 0.174 0.000 0.818 147 L CB 1.949 44.079 42.059 0.118 0.000 1.259 147 L HN -0.198 nan 8.230 nan 0.000 0.418 148 K N 3.055 123.411 120.400 -0.073 0.000 2.336 148 K HA 0.362 4.682 4.320 0.001 0.000 0.262 148 K C -0.677 175.809 176.600 -0.190 0.000 0.992 148 K CA 0.153 56.225 56.287 -0.358 0.000 0.927 148 K CB 0.612 32.947 32.500 -0.275 0.000 0.956 148 K HN 0.406 nan 8.250 nan 0.000 0.495 149 I N 0.731 121.169 120.570 -0.219 0.000 2.406 149 I HA 0.075 4.245 4.170 0.001 0.000 0.290 149 I C -0.281 175.772 176.117 -0.107 0.000 0.999 149 I CA -0.486 60.735 61.300 -0.130 0.000 1.124 149 I CB 2.021 39.943 38.000 -0.130 0.000 1.289 149 I HN 0.435 nan 8.210 nan 0.000 0.441 150 S N 5.398 121.055 115.700 -0.071 0.000 2.466 150 S HA 0.331 4.801 4.470 0.001 0.000 0.313 150 S C -0.926 173.643 174.600 -0.052 0.000 1.078 150 S CA -0.248 57.917 58.200 -0.059 0.000 1.115 150 S CB -0.275 62.900 63.200 -0.042 0.000 1.006 150 S HN 0.575 nan 8.310 nan 0.000 0.487 151 D N 4.260 124.625 120.400 -0.058 0.000 2.301 151 D HA 0.153 4.793 4.640 0.001 0.000 0.187 151 D C -2.151 174.114 176.300 -0.057 0.000 1.264 151 D CA -0.742 53.227 54.000 -0.052 0.000 0.849 151 D CB 1.825 42.594 40.800 -0.052 0.000 1.828 151 D HN 0.196 nan 8.370 nan 0.000 0.526 152 P HA -0.093 nan 4.420 nan 0.000 0.219 152 P C 1.038 178.305 177.300 -0.056 0.000 1.146 152 P CA 0.596 63.665 63.100 -0.051 0.000 0.808 152 P CB 0.259 31.934 31.700 -0.042 0.000 0.779 153 A N -0.973 121.815 122.820 -0.052 0.000 2.209 153 A HA 0.058 4.379 4.320 0.001 0.000 0.212 153 A C 1.128 178.672 177.584 -0.066 0.000 1.158 153 A CA 0.665 52.670 52.037 -0.054 0.000 0.742 153 A CB -0.530 18.444 19.000 -0.044 0.000 0.790 153 A HN 0.086 nan 8.150 nan 0.000 0.472 154 I N -0.977 119.548 120.570 -0.074 0.000 2.740 154 I HA 0.419 4.589 4.170 0.001 0.000 0.303 154 I C -0.134 175.920 176.117 -0.105 0.000 1.044 154 I CA -0.722 60.525 61.300 -0.089 0.000 1.064 154 I CB 1.803 39.753 38.000 -0.084 0.000 1.249 154 I HN 0.062 nan 8.210 nan 0.000 0.433 155 K N 4.916 125.241 120.400 -0.125 0.000 2.463 155 K HA 0.503 4.823 4.320 0.001 0.000 0.255 155 K C -0.938 175.578 176.600 -0.139 0.000 0.942 155 K CA -0.633 55.571 56.287 -0.139 0.000 0.814 155 K CB 1.775 34.169 32.500 -0.175 0.000 1.122 155 K HN 0.590 nan 8.250 nan 0.000 0.425 156 R N 1.991 122.416 120.500 -0.124 0.000 2.407 156 R HA 0.338 4.678 4.340 0.001 0.000 0.303 156 R C -0.746 175.547 176.300 -0.013 0.000 0.981 156 R CA -0.556 55.489 56.100 -0.093 0.000 0.905 156 R CB 2.050 32.229 30.300 -0.201 0.000 1.099 156 R HN 0.526 nan 8.270 nan 0.000 0.459 157 T N 3.319 117.911 114.554 0.063 0.000 2.829 157 T HA 0.241 4.591 4.350 0.001 0.000 0.280 157 T C -0.678 174.196 174.700 0.290 0.000 0.999 157 T CA -0.667 61.514 62.100 0.135 0.000 0.983 157 T CB 1.347 70.260 68.868 0.075 0.000 0.968 157 T HN 0.282 nan 8.240 nan 0.000 0.446 158 L N 4.648 126.045 121.223 0.289 0.000 2.315 158 L HA 0.367 4.708 4.340 0.001 0.000 0.283 158 L C 0.532 177.489 176.870 0.145 0.000 1.089 158 L CA 0.173 55.127 54.840 0.190 0.000 0.833 158 L CB 0.004 42.153 42.059 0.151 0.000 1.170 158 L HN 0.715 nan 8.230 nan 0.000 0.442 159 L N 4.840 126.141 121.223 0.130 0.000 2.202 159 L HA 0.241 4.582 4.340 0.001 0.000 0.205 159 L C 0.562 177.604 176.870 0.285 0.000 1.083 159 L CA 0.325 55.291 54.840 0.210 0.000 0.790 159 L CB -0.289 41.916 42.059 0.243 0.000 0.942 159 L HN 0.774 nan 8.230 nan 0.000 0.452 160 R N -1.068 119.511 120.500 0.131 0.000 2.907 160 R HA 0.230 4.571 4.340 0.001 0.000 0.246 160 R C -1.653 174.590 176.300 -0.095 0.000 1.082 160 R CA -0.673 55.442 56.100 0.026 0.000 1.003 160 R CB 0.082 30.368 30.300 -0.022 0.000 1.261 160 R HN -0.167 nan 8.270 nan 0.000 0.474 161 N N 1.406 120.037 118.700 -0.116 0.000 2.488 161 N HA 0.139 4.879 4.740 0.001 0.000 0.274 161 N C -1.076 174.341 175.510 -0.155 0.000 1.111 161 N CA -0.449 52.529 53.050 -0.120 0.000 0.974 161 N CB 1.341 39.783 38.487 -0.075 0.000 1.089 161 N HN 0.628 nan 8.380 nan 0.000 0.465 162 E N 1.677 121.805 120.200 -0.120 0.000 2.212 162 E HA 0.284 4.634 4.350 0.001 0.000 0.268 162 E C -0.728 175.834 176.600 -0.064 0.000 0.902 162 E CA -1.006 55.318 56.400 -0.125 0.000 0.779 162 E CB 0.873 30.515 29.700 -0.097 0.000 1.172 162 E HN 0.280 nan 8.360 nan 0.000 0.409 163 R N 3.599 124.053 120.500 -0.077 0.000 2.389 163 R HA 0.253 4.593 4.340 0.001 0.000 0.295 163 R C -0.098 176.198 176.300 -0.006 0.000 1.075 163 R CA -0.300 55.773 56.100 -0.045 0.000 1.005 163 R CB 0.100 30.361 30.300 -0.065 0.000 0.987 163 R HN 0.603 nan 8.270 nan 0.000 0.452 164 L N 3.781 125.017 121.223 0.022 0.000 2.439 164 L HA 0.285 4.626 4.340 0.001 0.000 0.269 164 L C 0.720 177.609 176.870 0.031 0.000 1.179 164 L CA 0.445 55.322 54.840 0.063 0.000 0.828 164 L CB 0.395 42.477 42.059 0.040 0.000 1.106 164 L HN 0.353 nan 8.230 nan 0.000 0.467 165 M N 1.992 121.638 119.600 0.078 0.000 2.550 165 M HA 0.411 4.891 4.480 0.001 0.000 0.292 165 M C -1.246 175.139 176.300 0.142 0.000 1.221 165 M CA -0.816 54.534 55.300 0.084 0.000 0.873 165 M CB 2.653 35.299 32.600 0.077 0.000 1.727 165 M HN 0.107 nan 8.290 nan 0.000 0.459 166 V N 1.875 121.861 119.914 0.120 0.000 2.333 166 V HA 0.543 4.663 4.120 0.001 0.000 0.274 166 V C 0.137 176.292 176.094 0.103 0.000 1.028 166 V CA -0.761 61.601 62.300 0.105 0.000 0.851 166 V CB 0.907 32.762 31.823 0.053 0.000 1.000 166 V HN 0.903 nan 8.190 nan 0.000 0.456 167 A N 5.640 128.524 122.820 0.107 0.000 2.366 167 A HA 0.784 5.105 4.320 0.001 0.000 0.272 167 A C -0.130 177.397 177.584 -0.093 0.000 1.135 167 A CA -0.267 51.741 52.037 -0.049 0.000 0.804 167 A CB 0.785 19.763 19.000 -0.037 0.000 1.064 167 A HN 1.443 nan 8.150 nan 0.000 0.499 168 V N 0.600 120.419 119.914 -0.159 0.000 3.114 168 V HA 0.510 4.631 4.120 0.001 0.000 0.308 168 V C -0.013 176.022 176.094 -0.098 0.000 1.168 168 V CA -0.994 61.230 62.300 -0.126 0.000 1.015 168 V CB 1.397 33.148 31.823 -0.120 0.000 1.050 168 V HN 0.993 nan 8.190 nan 0.000 0.433 169 H N 1.821 120.834 119.070 -0.094 0.000 2.679 169 H HA 0.434 4.990 4.556 0.000 0.000 0.369 169 H C 1.252 176.552 175.328 -0.047 0.000 1.178 169 H CA 0.614 56.622 56.048 -0.066 0.000 1.419 169 H CB 2.201 31.955 29.762 -0.013 0.000 1.458 169 H HN 1.046 nan 8.280 nan 0.000 0.605 170 A N 2.560 125.083 122.820 -0.495 0.000 2.067 170 A HA -0.143 4.177 4.320 0.001 0.000 0.219 170 A C 2.290 179.876 177.584 0.003 0.000 1.158 170 A CA 1.479 53.364 52.037 -0.253 0.000 0.661 170 A CB -0.478 18.278 19.000 -0.406 0.000 0.801 170 A HN 0.716 nan 8.150 nan 0.000 0.452 171 S N -1.383 114.471 115.700 0.257 0.000 2.528 171 S HA 0.001 4.471 4.470 0.001 0.000 0.219 171 S C 0.831 175.508 174.600 0.128 0.000 0.985 171 S CA -0.260 58.051 58.200 0.186 0.000 0.914 171 S CB -0.604 62.715 63.200 0.199 0.000 0.776 171 S HN 0.621 nan 8.310 nan 0.000 0.526 172 H N 3.323 122.448 119.070 0.093 0.000 2.964 172 H HA 0.128 4.684 4.556 0.000 0.000 0.328 172 H C -1.693 173.650 175.328 0.025 0.000 1.030 172 H CA -0.851 55.225 56.048 0.048 0.000 1.445 172 H CB 1.096 30.887 29.762 0.048 0.000 1.449 172 H HN 0.063 nan 8.280 nan 0.000 0.581 173 P HA -0.212 nan 4.420 nan 0.000 0.218 173 P C 1.712 179.031 177.300 0.031 0.000 1.152 173 P CA 1.280 64.278 63.100 -0.172 0.000 0.857 173 P CB 0.130 31.660 31.700 -0.283 0.000 0.787 174 L N -1.520 119.865 121.223 0.271 0.000 2.275 174 L HA -0.123 4.217 4.340 0.001 0.000 0.215 174 L C 2.141 179.091 176.870 0.133 0.000 1.119 174 L CA 1.026 56.007 54.840 0.237 0.000 0.790 174 L CB -0.881 41.346 42.059 0.280 0.000 0.919 174 L HN 0.002 nan 8.230 nan 0.000 0.443 175 N N -0.377 118.399 118.700 0.127 0.000 2.459 175 N HA -0.156 4.585 4.740 0.001 0.000 0.181 175 N C 1.790 177.318 175.510 0.029 0.000 1.046 175 N CA 0.681 53.764 53.050 0.055 0.000 0.904 175 N CB 0.141 38.651 38.487 0.037 0.000 0.964 175 N HN 0.196 nan 8.380 nan 0.000 0.444 176 Q N -0.603 119.217 119.800 0.033 0.000 2.364 176 Q HA 0.031 4.371 4.340 0.001 0.000 0.207 176 Q C 0.576 176.589 176.000 0.021 0.000 0.970 176 Q CA 0.677 56.490 55.803 0.018 0.000 0.888 176 Q CB 0.004 28.750 28.738 0.013 0.000 0.951 176 Q HN 0.462 nan 8.270 nan 0.000 0.469 177 M N -0.354 119.265 119.600 0.031 0.000 2.475 177 M HA 0.101 4.581 4.480 0.001 0.000 0.261 177 M C 1.443 177.755 176.300 0.019 0.000 1.177 177 M CA 0.092 55.409 55.300 0.029 0.000 0.979 177 M CB 0.044 32.669 32.600 0.042 0.000 1.482 177 M HN 0.068 nan 8.290 nan 0.000 0.484 178 K N 1.156 121.565 120.400 0.014 0.000 2.032 178 K HA -0.205 4.115 4.320 0.001 0.000 0.209 178 K C 0.949 177.552 176.600 0.004 0.000 1.048 178 K CA 1.964 58.256 56.287 0.008 0.000 0.927 178 K CB 0.282 32.782 32.500 -0.000 0.000 0.712 178 K HN 0.140 nan 8.250 nan 0.000 0.441 179 D N 0.444 120.845 120.400 0.003 0.000 2.097 179 D HA -0.152 4.488 4.640 0.001 0.000 0.195 179 D C 1.791 178.090 176.300 -0.001 0.000 0.989 179 D CA 1.570 55.570 54.000 0.000 0.000 0.827 179 D CB 0.043 40.844 40.800 0.001 0.000 0.966 179 D HN 0.416 nan 8.370 nan 0.000 0.456 180 K N -0.442 119.959 120.400 0.001 0.000 2.128 180 K HA 0.366 4.687 4.320 0.001 0.000 0.202 180 K C 1.148 177.737 176.600 -0.017 0.000 1.050 180 K CA 0.714 57.000 56.287 -0.002 0.000 0.966 180 K CB 0.379 32.885 32.500 0.010 0.000 0.759 180 K HN 0.185 nan 8.250 nan 0.000 0.454 181 G N 1.157 109.948 108.800 -0.016 0.000 2.570 181 G HA2 -0.021 3.939 3.960 0.001 0.000 0.686 181 G HA3 -0.021 3.939 3.960 0.001 0.000 0.686 181 G C -0.576 174.302 174.900 -0.036 0.000 1.257 181 G CA -0.543 44.533 45.100 -0.040 0.000 0.846 181 G HN 0.328 nan 8.290 nan 0.000 0.627 182 V N -2.299 117.586 119.914 -0.049 0.000 3.229 182 V HA 0.986 5.106 4.120 0.001 0.000 0.310 182 V C 0.314 176.336 176.094 -0.121 0.000 1.206 182 V CA -0.961 61.334 62.300 -0.007 0.000 1.051 182 V CB 1.646 33.498 31.823 0.050 0.000 1.183 182 V HN 1.115 nan 8.190 nan 0.000 0.466 183 H N -0.727 118.348 119.070 0.009 0.000 2.595 183 H HA 0.636 5.194 4.556 0.002 0.000 0.346 183 H C 0.813 176.133 175.328 -0.013 0.000 1.181 183 H CA -0.269 55.772 56.048 -0.012 0.000 1.242 183 H CB 1.654 31.419 29.762 0.005 0.000 1.652 183 H HN 0.590 nan 8.280 nan 0.000 0.548 184 L N 0.352 121.599 121.223 0.040 0.000 2.012 184 L HA -0.240 4.101 4.340 0.001 0.000 0.210 184 L C 2.019 179.011 176.870 0.203 0.000 1.073 184 L CA 1.803 56.643 54.840 0.001 0.000 0.748 184 L CB -0.450 41.416 42.059 -0.320 0.000 0.891 184 L HN 0.671 nan 8.230 nan 0.000 0.431 185 N N -0.124 118.677 118.700 0.169 0.000 2.258 185 N HA -0.233 4.507 4.740 0.001 0.000 0.187 185 N C 1.349 176.937 175.510 0.130 0.000 1.012 185 N CA 1.328 54.466 53.050 0.148 0.000 0.870 185 N CB -0.005 38.536 38.487 0.090 0.000 0.977 185 N HN 0.293 nan 8.380 nan 0.000 0.434 186 D N -0.505 119.980 120.400 0.143 0.000 2.312 186 D HA -0.033 4.607 4.640 0.001 0.000 0.211 186 D C 1.524 177.896 176.300 0.121 0.000 0.964 186 D CA 0.597 54.669 54.000 0.121 0.000 0.877 186 D CB 0.127 41.004 40.800 0.128 0.000 0.924 186 D HN 0.454 nan 8.370 nan 0.000 0.515 187 L N -0.170 121.144 121.223 0.151 0.000 2.416 187 L HA 0.088 4.428 4.340 0.001 0.000 0.216 187 L C 2.111 179.016 176.870 0.058 0.000 1.098 187 L CA -0.182 54.740 54.840 0.136 0.000 0.840 187 L CB -0.066 42.134 42.059 0.236 0.000 0.981 187 L HN -0.124 nan 8.230 nan 0.000 0.462 188 I N 1.090 121.696 120.570 0.059 0.000 2.358 188 I HA -0.358 3.812 4.170 0.001 0.000 0.257 188 I C 1.207 177.271 176.117 -0.087 0.000 1.123 188 I CA 1.782 63.049 61.300 -0.055 0.000 1.393 188 I CB -0.230 37.777 38.000 0.011 0.000 1.073 188 I HN 0.280 nan 8.210 nan 0.000 0.437 189 D N -0.318 120.064 120.400 -0.030 0.000 2.469 189 D HA 0.100 4.740 4.640 0.001 0.000 0.215 189 D C 0.415 176.710 176.300 -0.009 0.000 1.154 189 D CA -0.001 53.984 54.000 -0.025 0.000 0.832 189 D CB 0.214 41.011 40.800 -0.005 0.000 1.008 189 D HN 0.343 nan 8.370 nan 0.000 0.506 190 E N 0.904 121.101 120.200 -0.005 0.000 2.349 190 E HA 0.168 4.519 4.350 0.001 0.000 0.262 190 E C 0.468 177.056 176.600 -0.020 0.000 1.088 190 E CA -0.263 56.145 56.400 0.013 0.000 0.899 190 E CB 1.515 31.228 29.700 0.022 0.000 1.044 190 E HN -0.092 nan 8.360 nan 0.000 0.420 191 K N 1.638 122.036 120.400 -0.004 0.000 2.436 191 K HA 0.150 4.470 4.320 0.001 0.000 0.282 191 K C -0.085 176.505 176.600 -0.016 0.000 1.044 191 K CA 0.271 56.551 56.287 -0.011 0.000 1.028 191 K CB 0.130 32.632 32.500 0.004 0.000 0.919 191 K HN 0.317 nan 8.250 nan 0.000 0.474 192 I N 5.133 125.687 120.570 -0.026 0.000 2.404 192 I HA 0.228 4.398 4.170 0.001 0.000 0.293 192 I C -0.177 175.959 176.117 0.031 0.000 0.992 192 I CA -0.821 60.475 61.300 -0.005 0.000 1.149 192 I CB 1.358 39.328 38.000 -0.052 0.000 1.315 192 I HN 0.295 nan 8.210 nan 0.000 0.446 193 L N 7.150 128.421 121.223 0.080 0.000 2.264 193 L HA 0.501 4.841 4.340 0.001 0.000 0.289 193 L C -0.532 176.456 176.870 0.197 0.000 1.044 193 L CA -0.404 54.514 54.840 0.128 0.000 0.807 193 L CB 0.733 42.876 42.059 0.140 0.000 1.192 193 L HN 0.391 nan 8.230 nan 0.000 0.425 194 L N 4.266 125.587 121.223 0.164 0.000 2.334 194 L HA 0.644 4.984 4.340 0.001 0.000 0.272 194 L C -0.723 176.294 176.870 0.246 0.000 1.020 194 L CA -0.831 54.087 54.840 0.129 0.000 0.812 194 L CB 1.610 43.686 42.059 0.029 0.000 1.264 194 L HN 0.489 nan 8.230 nan 0.000 0.439 195 Y N 0.708 121.121 120.300 0.188 0.000 2.689 195 Y HA 0.715 5.265 4.550 0.000 0.000 0.333 195 Y C -3.150 172.907 175.900 0.261 0.000 1.208 195 Y CA -2.591 55.626 58.100 0.195 0.000 1.055 195 Y CB 0.697 39.271 38.460 0.190 0.000 1.304 195 Y HN 0.243 nan 8.280 nan 0.000 0.455 196 P HA 0.130 nan 4.420 nan 0.000 0.277 196 P C 0.289 177.705 177.300 0.193 0.000 1.271 196 P CA -0.127 63.168 63.100 0.325 0.000 0.795 196 P CB 1.413 33.276 31.700 0.271 0.000 1.101 197 S N -1.915 113.878 115.700 0.155 0.000 2.603 197 S HA 0.013 4.483 4.470 0.001 0.000 0.220 197 S C 0.981 175.634 174.600 0.088 0.000 0.967 197 S CA -0.102 58.162 58.200 0.105 0.000 0.920 197 S CB -1.186 62.067 63.200 0.088 0.000 0.773 197 S HN 0.607 nan 8.310 nan 0.000 0.529 198 S N 1.911 117.671 115.700 0.101 0.000 2.587 198 S HA 0.294 4.764 4.470 0.001 0.000 0.260 198 S C -2.772 171.868 174.600 0.066 0.000 1.353 198 S CA -0.974 57.275 58.200 0.081 0.000 0.995 198 S CB -0.707 62.547 63.200 0.090 0.000 0.912 198 S HN 0.170 nan 8.310 nan 0.000 0.568 199 P HA 0.099 nan 4.420 nan 0.000 0.261 199 P C -0.337 176.990 177.300 0.045 0.000 1.183 199 P CA 0.153 63.277 63.100 0.040 0.000 0.761 199 P CB 0.227 31.944 31.700 0.029 0.000 0.785 200 K N 4.819 125.243 120.400 0.040 0.000 2.295 200 K HA 0.217 4.538 4.320 0.001 0.000 0.270 200 K C -2.091 174.530 176.600 0.035 0.000 1.011 200 K CA -1.265 55.046 56.287 0.040 0.000 0.953 200 K CB -0.193 32.326 32.500 0.031 0.000 0.956 200 K HN 0.371 nan 8.250 nan 0.000 0.477 201 P HA 0.182 nan 4.420 nan 0.000 0.297 201 P C -1.049 176.295 177.300 0.073 0.000 1.331 201 P CA -0.559 62.571 63.100 0.051 0.000 0.803 201 P CB 0.734 32.462 31.700 0.047 0.000 0.929 202 N N 1.827 120.577 118.700 0.084 0.000 3.061 202 N HA 0.246 4.987 4.740 0.001 0.000 0.346 202 N C 0.546 176.148 175.510 0.153 0.000 1.392 202 N CA -0.864 52.261 53.050 0.126 0.000 0.762 202 N CB -0.376 38.188 38.487 0.129 0.000 1.367 202 N HN 0.087 nan 8.380 nan 0.000 0.607 203 F N 0.459 120.411 119.950 0.004 0.000 2.269 203 F HA -0.083 4.445 4.527 0.001 0.000 0.301 203 F C 2.294 178.048 175.800 -0.077 0.000 1.082 203 F CA 1.713 59.688 58.000 -0.043 0.000 1.360 203 F CB -0.488 38.419 39.000 -0.155 0.000 1.041 203 F HN 0.567 nan 8.300 nan 0.000 0.512 204 S N -1.418 114.190 115.700 -0.154 0.000 2.402 204 S HA -0.183 4.287 4.470 0.001 0.000 0.229 204 S C 1.964 176.473 174.600 -0.153 0.000 1.021 204 S CA 1.622 59.698 58.200 -0.207 0.000 0.974 204 S CB -1.168 61.990 63.200 -0.071 0.000 0.800 204 S HN 0.404 nan 8.310 nan 0.000 0.484 205 T N 0.954 115.469 114.554 -0.064 0.000 2.746 205 T HA -0.099 4.251 4.350 0.001 0.000 0.267 205 T C 1.657 176.331 174.700 -0.043 0.000 1.039 205 T CA 1.812 63.897 62.100 -0.025 0.000 1.142 205 T CB -0.628 68.256 68.868 0.026 0.000 0.866 205 T HN 0.792 nan 8.240 nan 0.000 0.444 206 H N 0.921 119.891 119.070 -0.167 0.000 2.326 206 H HA 0.022 4.579 4.556 0.001 0.000 0.301 206 H C 2.064 177.248 175.328 -0.240 0.000 1.081 206 H CA 1.305 57.252 56.048 -0.168 0.000 1.334 206 H CB -0.610 29.064 29.762 -0.146 0.000 1.385 206 H HN 0.087 nan 8.280 nan 0.000 0.504 207 V N 0.533 120.151 119.914 -0.493 0.000 2.282 207 V HA -0.334 3.786 4.120 0.001 0.000 0.249 207 V C 2.492 178.503 176.094 -0.139 0.000 1.057 207 V CA 2.030 64.081 62.300 -0.414 0.000 1.032 207 V CB -0.545 31.053 31.823 -0.375 0.000 0.645 207 V HN 0.486 nan 8.190 nan 0.000 0.447 208 M N 0.045 119.606 119.600 -0.066 0.000 2.159 208 M HA -0.121 4.359 4.480 0.001 0.000 0.263 208 M C 2.047 178.361 176.300 0.022 0.000 1.063 208 M CA 1.499 56.826 55.300 0.045 0.000 1.110 208 M CB -1.698 30.900 32.600 -0.004 0.000 1.374 208 M HN 0.419 nan 8.290 nan 0.000 0.411 209 N N 0.715 119.372 118.700 -0.072 0.000 2.166 209 N HA -0.101 4.639 4.740 0.001 0.000 0.186 209 N C 1.708 177.170 175.510 -0.079 0.000 1.019 209 N CA 1.107 54.117 53.050 -0.067 0.000 0.856 209 N CB -0.339 38.102 38.487 -0.077 0.000 0.993 209 N HN 0.259 nan 8.380 nan 0.000 0.426 210 I N 0.341 120.780 120.570 -0.218 0.000 2.179 210 I HA -0.214 3.957 4.170 0.001 0.000 0.242 210 I C 1.859 177.918 176.117 -0.098 0.000 1.088 210 I CA 1.025 62.193 61.300 -0.221 0.000 1.357 210 I CB -1.098 36.625 38.000 -0.463 0.000 1.051 210 I HN -0.027 nan 8.210 nan 0.000 0.409 211 F N 0.879 120.791 119.950 -0.064 0.000 2.102 211 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 211 F C 3.032 178.858 175.800 0.044 0.000 1.105 211 F CA 1.809 59.797 58.000 -0.020 0.000 1.239 211 F CB -0.944 38.025 39.000 -0.052 0.000 0.991 211 F HN 0.001 nan 8.300 nan 0.000 0.474 212 S N -0.229 115.589 115.700 0.196 0.000 2.382 212 S HA -0.189 4.281 4.470 0.001 0.000 0.228 212 S C 1.805 176.454 174.600 0.083 0.000 1.027 212 S CA 1.666 59.933 58.200 0.113 0.000 0.991 212 S CB -0.466 62.771 63.200 0.061 0.000 0.823 212 S HN 0.296 nan 8.310 nan 0.000 0.469 213 D N 0.296 120.741 120.400 0.076 0.000 2.221 213 D HA -0.083 4.558 4.640 0.001 0.000 0.204 213 D C 0.540 176.765 176.300 -0.125 0.000 0.982 213 D CA 1.072 55.061 54.000 -0.018 0.000 0.857 213 D CB -0.364 40.411 40.800 -0.042 0.000 0.934 213 D HN 0.589 nan 8.370 nan 0.000 0.475 214 H N -1.071 117.997 119.070 -0.003 0.000 2.550 214 H HA 0.392 4.948 4.556 -0.000 0.000 0.304 214 H C 1.387 176.739 175.328 0.040 0.000 1.086 214 H CA 0.180 56.234 56.048 0.011 0.000 1.089 214 H CB 0.287 30.045 29.762 -0.008 0.000 1.528 214 H HN 0.068 nan 8.280 nan 0.000 0.539 215 G N 0.505 109.365 108.800 0.099 0.000 2.180 215 G HA2 -0.316 3.645 3.960 0.001 0.000 0.263 215 G HA3 -0.316 3.645 3.960 0.001 0.000 0.263 215 G C -0.010 174.948 174.900 0.097 0.000 0.989 215 G CA 0.521 45.667 45.100 0.076 0.000 0.692 215 G HN 0.366 nan 8.290 nan 0.000 0.526 216 L N -0.851 120.463 121.223 0.152 0.000 2.334 216 L HA 0.806 5.147 4.340 0.001 0.000 0.273 216 L C 0.206 177.142 176.870 0.110 0.000 1.013 216 L CA -0.790 54.142 54.840 0.153 0.000 0.816 216 L CB 2.196 44.425 42.059 0.283 0.000 1.278 216 L HN 0.156 nan 8.230 nan 0.000 0.431 217 E N 2.674 122.880 120.200 0.011 0.000 2.649 217 E HA 0.315 4.666 4.350 0.001 0.000 0.310 217 E C -2.596 173.926 176.600 -0.130 0.000 1.036 217 E CA -1.514 54.855 56.400 -0.052 0.000 0.772 217 E CB 1.559 31.247 29.700 -0.019 0.000 1.513 217 E HN 0.271 nan 8.360 nan 0.000 0.384 218 P HA 0.097 nan 4.420 nan 0.000 0.282 218 P C 0.615 177.810 177.300 -0.174 0.000 1.262 218 P CA -0.250 62.686 63.100 -0.274 0.000 0.773 218 P CB 1.328 32.725 31.700 -0.506 0.000 0.879 219 T N -0.538 113.947 114.554 -0.115 0.000 3.035 219 T HA 0.038 4.388 4.350 0.001 0.000 0.259 219 T C 0.732 175.391 174.700 -0.068 0.000 1.078 219 T CA 0.436 62.490 62.100 -0.076 0.000 1.132 219 T CB -0.280 68.557 68.868 -0.051 0.000 0.900 219 T HN 0.229 nan 8.240 nan 0.000 0.480 220 K N 2.602 122.957 120.400 -0.074 0.000 2.502 220 K HA 0.389 4.709 4.320 0.001 0.000 0.244 220 K C -0.060 176.504 176.600 -0.060 0.000 1.249 220 K CA -0.293 55.962 56.287 -0.054 0.000 1.193 220 K CB -0.523 31.952 32.500 -0.042 0.000 1.674 220 K HN 0.656 nan 8.250 nan 0.000 0.302 221 I N -1.957 118.580 120.570 -0.056 0.000 2.750 221 I HA 0.530 4.701 4.170 0.001 0.000 0.308 221 I C -0.643 175.466 176.117 -0.013 0.000 1.016 221 I CA -1.066 60.208 61.300 -0.044 0.000 1.098 221 I CB 1.827 39.790 38.000 -0.062 0.000 1.279 221 I HN 0.027 nan 8.210 nan 0.000 0.454 222 N N 2.351 121.055 118.700 0.008 0.000 2.655 222 N HA 0.140 4.880 4.740 0.001 0.000 0.277 222 N C -1.434 174.106 175.510 0.049 0.000 1.177 222 N CA -0.473 52.591 53.050 0.024 0.000 0.882 222 N CB 1.498 40.000 38.487 0.025 0.000 1.481 222 N HN 0.823 nan 8.380 nan 0.000 0.547 223 E N 2.633 122.864 120.200 0.051 0.000 2.344 223 E HA 0.312 4.662 4.350 0.001 0.000 0.270 223 E C -0.452 176.204 176.600 0.093 0.000 1.021 223 E CA -0.417 56.029 56.400 0.077 0.000 0.887 223 E CB 0.820 30.557 29.700 0.061 0.000 0.997 223 E HN 0.442 nan 8.360 nan 0.000 0.429 224 V N 2.056 122.053 119.914 0.137 0.000 2.960 224 V HA 0.419 4.539 4.120 0.001 0.000 0.315 224 V C 1.178 177.365 176.094 0.156 0.000 1.087 224 V CA -0.785 61.592 62.300 0.129 0.000 0.982 224 V CB 1.853 33.746 31.823 0.117 0.000 1.039 224 V HN 0.872 nan 8.190 nan 0.000 0.437 225 R N 0.343 120.913 120.500 0.117 0.000 2.070 225 R HA 0.026 4.366 4.340 0.001 0.000 0.233 225 R C 0.427 176.815 176.300 0.147 0.000 1.137 225 R CA 1.722 57.891 56.100 0.115 0.000 0.945 225 R CB 0.210 30.559 30.300 0.081 0.000 0.845 225 R HN 0.907 nan 8.270 nan 0.000 0.430 226 E N -1.298 118.974 120.200 0.119 0.000 2.433 226 E HA 0.042 4.392 4.350 0.001 0.000 0.273 226 E C 0.263 176.829 176.600 -0.056 0.000 0.950 226 E CA -0.354 56.102 56.400 0.094 0.000 0.796 226 E CB 1.467 31.208 29.700 0.068 0.000 1.330 226 E HN -0.078 nan 8.360 nan 0.000 0.455 227 V N 1.555 121.336 119.914 -0.221 0.000 2.407 227 V HA -0.248 3.872 4.120 0.001 0.000 0.248 227 V C 2.212 178.108 176.094 -0.329 0.000 1.055 227 V CA 2.557 64.459 62.300 -0.664 0.000 1.049 227 V CB -0.262 31.206 31.823 -0.592 0.000 0.662 227 V HN 0.583 nan 8.190 nan 0.000 0.455 228 Q N -0.605 119.119 119.800 -0.127 0.000 2.167 228 Q HA -0.194 4.146 4.340 0.001 0.000 0.202 228 Q C 2.179 178.148 176.000 -0.052 0.000 0.970 228 Q CA 2.055 57.816 55.803 -0.070 0.000 0.855 228 Q CB -0.625 28.114 28.738 0.001 0.000 0.911 228 Q HN 0.600 nan 8.270 nan 0.000 0.438 229 L N 0.744 121.944 121.223 -0.037 0.000 2.109 229 L HA -0.090 4.250 4.340 0.001 0.000 0.207 229 L C 2.625 179.489 176.870 -0.010 0.000 1.086 229 L CA 0.983 55.819 54.840 -0.005 0.000 0.760 229 L CB -0.475 41.597 42.059 0.023 0.000 0.910 229 L HN 0.308 nan 8.230 nan 0.000 0.437 230 A N 0.255 123.047 122.820 -0.046 0.000 1.849 230 A HA -0.250 4.071 4.320 0.001 0.000 0.217 230 A C 2.142 179.713 177.584 -0.022 0.000 1.202 230 A CA 1.876 53.904 52.037 -0.015 0.000 0.629 230 A CB -0.985 17.972 19.000 -0.072 0.000 0.834 230 A HN 0.378 nan 8.150 nan 0.000 0.447 231 L N -0.681 120.500 121.223 -0.069 0.000 2.042 231 L HA -0.158 4.183 4.340 0.001 0.000 0.210 231 L C 2.855 179.708 176.870 -0.029 0.000 1.076 231 L CA 1.205 56.012 54.840 -0.054 0.000 0.749 231 L CB -0.909 41.107 42.059 -0.071 0.000 0.893 231 L HN 0.534 nan 8.230 nan 0.000 0.432 232 G N -0.008 108.781 108.800 -0.017 0.000 2.418 232 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 232 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 232 G C 1.632 176.545 174.900 0.021 0.000 1.158 232 G CA 0.546 45.650 45.100 0.007 0.000 0.771 232 G HN 0.231 nan 8.290 nan 0.000 0.545 233 L N 0.153 121.386 121.223 0.018 0.000 2.093 233 L HA -0.046 4.294 4.340 0.001 0.000 0.208 233 L C 2.976 179.863 176.870 0.028 0.000 1.085 233 L CA 0.230 55.086 54.840 0.025 0.000 0.755 233 L CB -0.379 41.697 42.059 0.029 0.000 0.904 233 L HN 0.083 nan 8.230 nan 0.000 0.435 234 V N 0.267 120.195 119.914 0.024 0.000 2.295 234 V HA -0.290 3.830 4.120 0.001 0.000 0.246 234 V C 2.590 178.729 176.094 0.076 0.000 1.049 234 V CA 1.937 64.253 62.300 0.026 0.000 1.024 234 V CB -0.740 31.077 31.823 -0.009 0.000 0.648 234 V HN 0.497 nan 8.190 nan 0.000 0.447 235 A N -0.739 122.126 122.820 0.076 0.000 2.209 235 A HA 0.250 4.571 4.320 0.001 0.000 0.212 235 A C 2.067 179.786 177.584 0.225 0.000 1.158 235 A CA 1.270 53.411 52.037 0.173 0.000 0.742 235 A CB -0.354 18.691 19.000 0.075 0.000 0.790 235 A HN 0.559 nan 8.150 nan 0.000 0.472 236 A N -1.849 121.033 122.820 0.104 0.000 2.308 236 A HA 0.455 4.775 4.320 0.001 0.000 0.217 236 A C 1.578 179.144 177.584 -0.030 0.000 1.216 236 A CA 0.972 53.037 52.037 0.047 0.000 0.864 236 A CB -0.514 18.506 19.000 0.033 0.000 0.902 236 A HN 1.740 nan 8.150 nan 0.000 0.499 237 G N -0.305 108.474 108.800 -0.035 0.000 2.142 237 G HA2 -0.215 3.745 3.960 0.001 0.000 0.225 237 G HA3 -0.215 3.745 3.960 0.001 0.000 0.225 237 G C 0.557 175.441 174.900 -0.026 0.000 1.015 237 G CA 0.485 45.534 45.100 -0.084 0.000 0.716 237 G HN 0.360 nan 8.290 nan 0.000 0.508 238 E N -0.243 119.956 120.200 -0.002 0.000 2.072 238 E HA 0.214 4.564 4.350 0.001 0.000 0.191 238 E C 1.708 178.314 176.600 0.010 0.000 0.985 238 E CA 1.791 58.195 56.400 0.007 0.000 0.801 238 E CB 0.132 29.841 29.700 0.016 0.000 0.750 238 E HN 1.298 nan 8.360 nan 0.000 0.452 239 G N 0.141 108.946 108.800 0.009 0.000 2.392 239 G HA2 0.318 4.278 3.960 0.001 0.000 0.260 239 G HA3 0.318 4.278 3.960 0.001 0.000 0.260 239 G C -1.036 173.845 174.900 -0.032 0.000 1.226 239 G CA -0.259 44.838 45.100 -0.005 0.000 0.913 239 G HN 0.133 nan 8.290 nan 0.000 0.483 240 I N -1.923 118.618 120.570 -0.049 0.000 3.076 240 I HA 0.915 5.086 4.170 0.001 0.000 0.313 240 I C -0.128 176.011 176.117 0.037 0.000 1.053 240 I CA -0.878 60.392 61.300 -0.050 0.000 1.048 240 I CB 2.123 40.054 38.000 -0.115 0.000 1.264 240 I HN 0.744 nan 8.210 nan 0.000 0.498 241 S N 2.099 117.847 115.700 0.080 0.000 2.579 241 S HA 0.730 5.200 4.470 0.001 0.000 0.272 241 S C -1.368 173.366 174.600 0.223 0.000 1.141 241 S CA -0.625 57.684 58.200 0.182 0.000 0.843 241 S CB 1.628 64.967 63.200 0.231 0.000 1.122 241 S HN 0.557 nan 8.310 nan 0.000 0.468 242 L N 2.987 124.391 121.223 0.302 0.000 2.313 242 L HA 0.776 5.116 4.340 0.001 0.000 0.283 242 L C -0.410 176.779 176.870 0.532 0.000 1.013 242 L CA -0.481 54.545 54.840 0.311 0.000 0.816 242 L CB 1.678 43.860 42.059 0.205 0.000 1.236 242 L HN 0.564 nan 8.230 nan 0.000 0.419 243 V N 1.388 121.565 119.914 0.438 0.000 3.078 243 V HA 0.777 4.898 4.120 0.001 0.000 0.311 243 V C -2.781 173.438 176.094 0.208 0.000 1.138 243 V CA -2.600 59.938 62.300 0.396 0.000 1.007 243 V CB 2.003 33.973 31.823 0.245 0.000 1.045 243 V HN 0.434 nan 8.190 nan 0.000 0.432 244 P HA 0.277 nan 4.420 nan 0.000 0.270 244 P C 0.769 178.014 177.300 -0.092 0.000 1.223 244 P CA 0.626 63.717 63.100 -0.014 0.000 0.785 244 P CB 0.789 32.431 31.700 -0.095 0.000 0.923 245 A N 1.840 124.604 122.820 -0.093 0.000 1.933 245 A HA -0.187 4.133 4.320 0.001 0.000 0.218 245 A C 2.111 179.576 177.584 -0.197 0.000 1.175 245 A CA 2.304 54.250 52.037 -0.151 0.000 0.628 245 A CB -1.771 17.166 19.000 -0.105 0.000 0.814 245 A HN 0.620 nan 8.150 nan 0.000 0.444 246 S N -1.228 114.395 115.700 -0.127 0.000 2.447 246 S HA -0.107 4.363 4.470 0.001 0.000 0.233 246 S C 1.606 176.114 174.600 -0.154 0.000 1.006 246 S CA 1.620 59.767 58.200 -0.087 0.000 0.957 246 S CB -1.077 62.124 63.200 0.001 0.000 0.773 246 S HN 0.445 nan 8.310 nan 0.000 0.507 247 T N 2.365 116.765 114.554 -0.257 0.000 3.025 247 T HA -0.058 4.293 4.350 0.001 0.000 0.270 247 T C 1.457 175.821 174.700 -0.560 0.000 1.126 247 T CA 1.134 62.962 62.100 -0.453 0.000 1.105 247 T CB -0.417 68.233 68.868 -0.364 0.000 0.884 247 T HN 0.592 nan 8.240 nan 0.000 0.522 248 Q N 0.562 120.005 119.800 -0.595 0.000 2.541 248 Q HA 0.046 4.386 4.340 0.001 0.000 0.215 248 Q C 2.077 177.922 176.000 -0.259 0.000 0.977 248 Q CA 0.242 55.669 55.803 -0.627 0.000 0.934 248 Q CB -0.075 28.338 28.738 -0.542 0.000 0.988 248 Q HN 0.378 nan 8.270 nan 0.000 0.521 249 S N 0.358 115.927 115.700 -0.218 0.000 2.474 249 S HA -0.021 4.450 4.470 0.001 0.000 0.235 249 S C 0.675 175.222 174.600 -0.088 0.000 0.997 249 S CA 0.615 58.761 58.200 -0.090 0.000 0.949 249 S CB 0.091 63.317 63.200 0.044 0.000 0.766 249 S HN 0.299 nan 8.310 nan 0.000 0.517 250 I N 2.472 122.942 120.570 -0.167 0.000 2.330 250 I HA 0.239 4.410 4.170 0.001 0.000 0.286 250 I C -0.536 175.620 176.117 0.065 0.000 1.025 250 I CA -0.428 60.823 61.300 -0.082 0.000 1.197 250 I CB 0.992 38.877 38.000 -0.191 0.000 1.358 250 I HN -0.042 nan 8.210 nan 0.000 0.467 251 Q N 7.611 127.445 119.800 0.058 0.000 2.348 251 Q HA 0.597 4.937 4.340 0.001 0.000 0.265 251 Q C -0.925 175.098 176.000 0.037 0.000 0.998 251 Q CA -0.503 55.344 55.803 0.074 0.000 0.831 251 Q CB 2.852 31.628 28.738 0.063 0.000 1.251 251 Q HN 0.606 nan 8.270 nan 0.000 0.456 252 L N 2.123 123.350 121.223 0.006 0.000 2.346 252 L HA 0.484 4.825 4.340 0.001 0.000 0.274 252 L C 0.131 177.017 176.870 0.028 0.000 1.007 252 L CA -1.161 53.695 54.840 0.027 0.000 0.818 252 L CB 1.168 43.231 42.059 0.006 0.000 1.284 252 L HN 0.474 nan 8.230 nan 0.000 0.424 253 F N 4.017 123.935 119.950 -0.054 0.000 2.604 253 F HA -0.104 4.424 4.527 0.001 0.000 0.393 253 F C 1.205 176.937 175.800 -0.113 0.000 1.043 253 F CA 0.716 58.677 58.000 -0.065 0.000 1.227 253 F CB 0.082 39.060 39.000 -0.035 0.000 1.016 253 F HN 0.694 nan 8.300 nan 0.000 0.556 254 N N 2.434 120.666 118.700 -0.780 0.000 2.778 254 N HA -0.262 4.478 4.740 0.001 0.000 0.249 254 N C -0.801 174.375 175.510 -0.556 0.000 1.069 254 N CA 1.130 53.728 53.050 -0.753 0.000 0.831 254 N CB -1.438 36.543 38.487 -0.844 0.000 1.142 254 N HN 0.531 nan 8.380 nan 0.000 0.573 255 L N 0.445 121.445 121.223 -0.372 0.000 2.264 255 L HA 0.591 4.931 4.340 0.001 0.000 0.289 255 L C 0.043 176.640 176.870 -0.455 0.000 1.044 255 L CA -0.279 54.337 54.840 -0.373 0.000 0.807 255 L CB 1.631 43.498 42.059 -0.320 0.000 1.192 255 L HN 0.067 nan 8.230 nan 0.000 0.425 256 S N 4.325 119.751 115.700 -0.457 0.000 2.605 256 S HA 0.567 5.037 4.470 0.001 0.000 0.308 256 S C -1.026 173.350 174.600 -0.374 0.000 1.113 256 S CA -0.459 57.528 58.200 -0.355 0.000 1.049 256 S CB 0.288 63.361 63.200 -0.213 0.000 1.001 256 S HN 0.433 nan 8.310 nan 0.000 0.480 257 Y N 2.659 122.923 120.300 -0.059 0.000 2.304 257 Y HA 0.565 5.116 4.550 0.000 0.000 0.327 257 Y C 0.338 176.217 175.900 -0.035 0.000 1.209 257 Y CA -0.541 57.533 58.100 -0.043 0.000 1.299 257 Y CB 1.055 39.488 38.460 -0.045 0.000 1.249 257 Y HN 0.351 nan 8.280 nan 0.000 0.519 258 V N 4.573 124.565 119.914 0.129 0.000 2.612 258 V HA 0.332 4.452 4.120 0.001 0.000 0.301 258 V C -2.440 173.678 176.094 0.041 0.000 1.059 258 V CA -2.196 60.138 62.300 0.057 0.000 0.886 258 V CB 2.045 33.885 31.823 0.029 0.000 1.007 258 V HN 0.554 nan 8.190 nan 0.000 0.426 259 P HA 0.339 nan 4.420 nan 0.000 0.272 259 P C -0.873 176.398 177.300 -0.049 0.000 1.240 259 P CA -0.221 62.869 63.100 -0.017 0.000 0.791 259 P CB 0.723 32.405 31.700 -0.030 0.000 0.978 260 L N 1.363 122.540 121.223 -0.077 0.000 2.329 260 L HA 0.320 4.661 4.340 0.001 0.000 0.279 260 L C 1.418 178.179 176.870 -0.181 0.000 1.014 260 L CA -0.567 54.191 54.840 -0.136 0.000 0.814 260 L CB 1.291 43.267 42.059 -0.139 0.000 1.257 260 L HN 0.330 nan 8.230 nan 0.000 0.424 261 L N 0.626 121.656 121.223 -0.321 0.000 2.270 261 L HA 0.035 4.375 4.340 0.001 0.000 0.210 261 L C 0.379 177.111 176.870 -0.230 0.000 1.104 261 L CA 0.376 54.999 54.840 -0.363 0.000 0.804 261 L CB -0.016 41.607 42.059 -0.725 0.000 0.937 261 L HN 0.624 nan 8.230 nan 0.000 0.450 262 D N 1.437 121.719 120.400 -0.197 0.000 2.389 262 D HA -0.002 4.639 4.640 0.001 0.000 0.263 262 D C -1.544 174.756 176.300 -0.001 0.000 1.255 262 D CA -0.811 53.176 54.000 -0.023 0.000 0.914 262 D CB 1.112 41.873 40.800 -0.065 0.000 1.116 262 D HN 0.031 nan 8.370 nan 0.000 0.502 263 P HA -0.121 nan 4.420 nan 0.000 0.222 263 P C 0.462 177.785 177.300 0.039 0.000 1.142 263 P CA 1.082 64.199 63.100 0.028 0.000 0.788 263 P CB 0.388 32.111 31.700 0.037 0.000 0.767 264 D N -1.915 118.541 120.400 0.094 0.000 2.431 264 D HA 0.156 4.797 4.640 0.001 0.000 0.213 264 D C 0.541 176.897 176.300 0.094 0.000 1.130 264 D CA -0.064 54.004 54.000 0.113 0.000 0.834 264 D CB 0.139 41.020 40.800 0.135 0.000 0.985 264 D HN 0.010 nan 8.370 nan 0.000 0.504 265 A N 1.842 124.649 122.820 -0.023 0.000 3.052 265 A HA 0.333 4.653 4.320 0.001 0.000 0.266 265 A C 0.594 178.152 177.584 -0.043 0.000 1.855 265 A CA 0.019 51.975 52.037 -0.135 0.000 1.473 265 A CB -1.475 17.392 19.000 -0.222 0.000 1.038 265 A HN 0.362 nan 8.150 nan 0.000 0.619 266 I N -2.439 118.147 120.570 0.026 0.000 2.828 266 I HA 0.739 4.910 4.170 0.001 0.000 0.302 266 I C -0.377 175.868 176.117 0.213 0.000 1.101 266 I CA -0.739 60.605 61.300 0.073 0.000 1.031 266 I CB 2.489 40.509 38.000 0.034 0.000 1.231 266 I HN 0.052 nan 8.210 nan 0.000 0.427 267 T N 4.561 119.223 114.554 0.180 0.000 2.792 267 T HA 0.665 5.015 4.350 0.001 0.000 0.280 267 T C -2.766 171.897 174.700 -0.061 0.000 0.990 267 T CA -1.905 60.259 62.100 0.107 0.000 0.960 267 T CB 1.509 70.445 68.868 0.113 0.000 0.939 267 T HN 0.558 nan 8.240 nan 0.000 0.439 268 P HA 0.523 nan 4.420 nan 0.000 0.284 268 P C -0.829 176.247 177.300 -0.373 0.000 1.258 268 P CA -0.639 62.278 63.100 -0.304 0.000 0.824 268 P CB 0.853 32.274 31.700 -0.465 0.000 1.038 269 I N 2.503 122.870 120.570 -0.339 0.000 2.355 269 I HA 0.319 4.489 4.170 0.001 0.000 0.288 269 I C -0.334 175.651 176.117 -0.221 0.000 0.999 269 I CA -0.711 60.490 61.300 -0.166 0.000 1.163 269 I CB 0.584 38.605 38.000 0.035 0.000 1.316 269 I HN 0.270 nan 8.210 nan 0.000 0.454 270 Y N 6.011 126.399 120.300 0.147 0.000 2.496 270 Y HA 0.573 5.123 4.550 0.000 0.000 0.331 270 Y C 0.042 176.016 175.900 0.124 0.000 1.140 270 Y CA -0.904 57.267 58.100 0.118 0.000 1.166 270 Y CB 1.723 40.217 38.460 0.058 0.000 1.249 270 Y HN 0.397 nan 8.280 nan 0.000 0.479 271 I N 1.954 122.645 120.570 0.201 0.000 2.404 271 I HA 0.790 4.960 4.170 0.001 0.000 0.293 271 I C -1.068 174.987 176.117 -0.103 0.000 0.992 271 I CA -0.646 60.587 61.300 -0.112 0.000 1.149 271 I CB 0.828 38.707 38.000 -0.202 0.000 1.315 271 I HN 0.731 nan 8.210 nan 0.000 0.446 272 A N 7.657 130.371 122.820 -0.176 0.000 2.330 272 A HA 0.769 5.089 4.320 0.001 0.000 0.327 272 A C -0.871 176.617 177.584 -0.160 0.000 1.155 272 A CA -0.436 51.519 52.037 -0.138 0.000 0.803 272 A CB 1.470 20.411 19.000 -0.098 0.000 1.208 272 A HN 0.789 nan 8.150 nan 0.000 0.477 273 V N 0.124 119.950 119.914 -0.148 0.000 3.130 273 V HA 0.680 4.800 4.120 0.001 0.000 0.310 273 V C -0.146 175.880 176.094 -0.114 0.000 1.158 273 V CA -1.401 60.823 62.300 -0.127 0.000 1.029 273 V CB 1.450 33.185 31.823 -0.147 0.000 1.057 273 V HN 0.950 nan 8.190 nan 0.000 0.436 274 R N 1.538 121.989 120.500 -0.083 0.000 2.640 274 R HA 0.075 4.415 4.340 0.001 0.000 0.270 274 R C 1.221 177.458 176.300 -0.105 0.000 1.024 274 R CA 0.603 56.658 56.100 -0.075 0.000 1.085 274 R CB 0.029 30.302 30.300 -0.045 0.000 0.963 274 R HN 0.935 nan 8.270 nan 0.000 0.426 275 N N 1.905 120.545 118.700 -0.099 0.000 2.094 275 N HA -0.162 4.578 4.740 0.001 0.000 0.191 275 N C 0.642 176.076 175.510 -0.128 0.000 1.023 275 N CA 1.725 54.705 53.050 -0.117 0.000 0.857 275 N CB 0.210 38.642 38.487 -0.091 0.000 1.013 275 N HN 0.430 nan 8.380 nan 0.000 0.426 276 M N 0.767 120.312 119.600 -0.091 0.000 2.549 276 M HA 0.202 4.682 4.480 0.001 0.000 0.273 276 M C -0.123 176.144 176.300 -0.055 0.000 1.213 276 M CA -0.192 55.062 55.300 -0.075 0.000 0.976 276 M CB -0.620 31.952 32.600 -0.046 0.000 1.457 276 M HN 0.088 nan 8.290 nan 0.000 0.485 277 E N 2.941 123.094 120.200 -0.078 0.000 2.392 277 E HA 0.001 4.351 4.350 0.001 0.000 0.264 277 E C 0.502 177.135 176.600 0.055 0.000 1.024 277 E CA 0.659 57.052 56.400 -0.011 0.000 0.903 277 E CB 0.544 30.226 29.700 -0.030 0.000 0.963 277 E HN 0.525 nan 8.360 nan 0.000 0.432 278 E N 1.871 122.203 120.200 0.220 0.000 2.835 278 E HA 0.096 4.446 4.350 0.001 0.000 0.183 278 E C -0.420 176.369 176.600 0.316 0.000 0.934 278 E CA -0.331 56.314 56.400 0.408 0.000 1.324 278 E CB -0.038 29.798 29.700 0.227 0.000 1.038 278 E HN 0.262 nan 8.360 nan 0.000 0.481 279 S N 1.489 117.349 115.700 0.266 0.000 2.560 279 S HA 0.003 4.473 4.470 0.001 0.000 0.284 279 S C 1.495 176.107 174.600 0.020 0.000 1.327 279 S CA 0.715 58.995 58.200 0.133 0.000 1.055 279 S CB 1.126 64.450 63.200 0.206 0.000 0.868 279 S HN 0.388 nan 8.310 nan 0.000 0.506 280 T N 3.110 117.561 114.554 -0.172 0.000 2.962 280 T HA -0.080 4.270 4.350 0.001 0.000 0.270 280 T C 1.279 175.923 174.700 -0.094 0.000 1.088 280 T CA 0.996 62.959 62.100 -0.228 0.000 1.127 280 T CB -0.538 68.141 68.868 -0.316 0.000 0.883 280 T HN 0.739 nan 8.240 nan 0.000 0.493 281 Y N 1.033 121.382 120.300 0.081 0.000 2.373 281 Y HA 0.180 4.731 4.550 0.000 0.000 0.293 281 Y C 2.338 178.323 175.900 0.141 0.000 1.129 281 Y CA -0.387 57.775 58.100 0.104 0.000 1.226 281 Y CB -0.369 38.131 38.460 0.067 0.000 1.000 281 Y HN 0.233 nan 8.280 nan 0.000 0.549 282 I N -1.650 119.073 120.570 0.254 0.000 2.339 282 I HA -0.250 3.920 4.170 0.001 0.000 0.245 282 I C 2.237 178.440 176.117 0.143 0.000 1.096 282 I CA 1.006 62.442 61.300 0.227 0.000 1.408 282 I CB -1.485 36.739 38.000 0.373 0.000 1.092 282 I HN 0.210 nan 8.210 nan 0.000 0.423 283 Y N 1.499 121.557 120.300 -0.404 0.000 2.207 283 Y HA -0.294 4.257 4.550 0.001 0.000 0.287 283 Y C 2.967 178.772 175.900 -0.158 0.000 1.156 283 Y CA 2.130 59.797 58.100 -0.721 0.000 1.182 283 Y CB -0.187 37.456 38.460 -1.362 0.000 0.979 283 Y HN 0.082 nan 8.280 nan 0.000 0.521 284 S N -0.154 115.603 115.700 0.095 0.000 2.382 284 S HA -0.191 4.280 4.470 0.001 0.000 0.228 284 S C 1.983 176.678 174.600 0.158 0.000 1.027 284 S CA 1.357 59.684 58.200 0.211 0.000 0.991 284 S CB -0.744 62.798 63.200 0.571 0.000 0.823 284 S HN 0.521 nan 8.310 nan 0.000 0.469 285 L N 0.669 121.875 121.223 -0.028 0.000 1.994 285 L HA -0.024 4.316 4.340 0.001 0.000 0.208 285 L C 2.034 178.876 176.870 -0.048 0.000 1.071 285 L CA 2.142 56.797 54.840 -0.309 0.000 0.745 285 L CB -1.266 40.519 42.059 -0.457 0.000 0.892 285 L HN 0.446 nan 8.230 nan 0.000 0.431 286 Y N 0.736 120.973 120.300 -0.104 0.000 2.081 286 Y HA -0.291 4.259 4.550 0.000 0.000 0.280 286 Y C 2.575 178.363 175.900 -0.188 0.000 1.163 286 Y CA 2.233 60.287 58.100 -0.077 0.000 1.135 286 Y CB -0.301 38.198 38.460 0.065 0.000 0.970 286 Y HN 0.311 nan 8.280 nan 0.000 0.498 287 E N -0.774 119.221 120.200 -0.342 0.000 2.160 287 E HA -0.165 4.186 4.350 0.001 0.000 0.195 287 E C 2.147 178.613 176.600 -0.224 0.000 0.991 287 E CA 1.706 57.877 56.400 -0.383 0.000 0.810 287 E CB -0.503 28.936 29.700 -0.435 0.000 0.742 287 E HN 0.519 nan 8.360 nan 0.000 0.466 288 T N 0.911 115.388 114.554 -0.129 0.000 2.904 288 T HA 0.016 4.366 4.350 0.001 0.000 0.267 288 T C 2.074 176.703 174.700 -0.117 0.000 1.059 288 T CA 0.444 62.511 62.100 -0.055 0.000 1.137 288 T CB -0.025 68.877 68.868 0.057 0.000 0.879 288 T HN 0.115 nan 8.240 nan 0.000 0.467 289 I N 0.659 121.104 120.570 -0.208 0.000 2.315 289 I HA -0.126 4.045 4.170 0.001 0.000 0.248 289 I C 2.775 178.624 176.117 -0.446 0.000 1.117 289 I CA 1.185 62.280 61.300 -0.342 0.000 1.404 289 I CB -0.196 37.566 38.000 -0.395 0.000 1.071 289 I HN 0.105 nan 8.210 nan 0.000 0.419 290 R N 0.063 120.312 120.500 -0.420 0.000 2.092 290 R HA -0.214 4.126 4.340 0.001 0.000 0.231 290 R C 2.292 178.533 176.300 -0.098 0.000 1.119 290 R CA 1.320 57.246 56.100 -0.290 0.000 0.970 290 R CB -0.256 29.857 30.300 -0.311 0.000 0.864 290 R HN 0.260 nan 8.270 nan 0.000 0.440 291 Q N 0.958 120.708 119.800 -0.084 0.000 2.046 291 Q HA -0.116 4.225 4.340 0.001 0.000 0.200 291 Q C 1.848 177.885 176.000 0.062 0.000 0.975 291 Q CA 1.570 57.372 55.803 -0.002 0.000 0.836 291 Q CB -0.080 28.651 28.738 -0.012 0.000 0.896 291 Q HN 0.183 nan 8.270 nan 0.000 0.428 292 I N -0.103 120.491 120.570 0.040 0.000 2.252 292 I HA -0.232 3.939 4.170 0.001 0.000 0.245 292 I C 1.929 178.142 176.117 0.160 0.000 1.102 292 I CA 1.262 62.606 61.300 0.073 0.000 1.385 292 I CB -1.220 36.806 38.000 0.043 0.000 1.064 292 I HN 0.238 nan 8.210 nan 0.000 0.414 293 Y N 1.393 121.656 120.300 -0.062 0.000 2.114 293 Y HA -0.179 4.371 4.550 0.001 0.000 0.284 293 Y C 2.758 178.618 175.900 -0.067 0.000 1.143 293 Y CA 1.104 59.156 58.100 -0.080 0.000 1.135 293 Y CB -1.223 37.258 38.460 0.034 0.000 0.980 293 Y HN 0.132 nan 8.280 nan 0.000 0.499 294 A N -0.761 122.156 122.820 0.161 0.000 1.873 294 A HA -0.308 4.012 4.320 0.001 0.000 0.218 294 A C 2.169 179.770 177.584 0.028 0.000 1.193 294 A CA 1.880 53.964 52.037 0.078 0.000 0.629 294 A CB -1.629 17.409 19.000 0.063 0.000 0.826 294 A HN 0.555 nan 8.150 nan 0.000 0.447 295 Y N 0.098 120.371 120.300 -0.046 0.000 2.102 295 Y HA -0.305 4.245 4.550 0.001 0.000 0.280 295 Y C 2.459 178.279 175.900 -0.133 0.000 1.178 295 Y CA 2.527 60.583 58.100 -0.075 0.000 1.146 295 Y CB -0.102 38.318 38.460 -0.068 0.000 0.968 295 Y HN 0.435 nan 8.280 nan 0.000 0.504 296 E N -0.724 119.454 120.200 -0.037 0.000 2.285 296 E HA 0.075 4.426 4.350 0.001 0.000 0.194 296 E C 1.435 177.850 176.600 -0.308 0.000 0.997 296 E CA 0.987 57.217 56.400 -0.283 0.000 0.845 296 E CB -0.090 29.195 29.700 -0.692 0.000 0.782 296 E HN 0.529 nan 8.360 nan 0.000 0.491 297 G N -0.779 107.912 108.800 -0.182 0.000 2.144 297 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 297 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 297 G C -0.096 174.892 174.900 0.147 0.000 0.988 297 G CA 0.006 45.087 45.100 -0.032 0.000 0.659 297 G HN 0.099 nan 8.290 nan 0.000 0.522 298 F N 1.724 121.627 119.950 -0.079 0.000 2.406 298 F HA 0.548 5.075 4.527 0.001 0.000 0.327 298 F C 1.507 177.312 175.800 0.007 0.000 1.153 298 F CA -0.682 57.253 58.000 -0.108 0.000 1.218 298 F CB 0.072 38.858 39.000 -0.357 0.000 1.215 298 F HN -0.064 nan 8.300 nan 0.000 0.570 299 T N 1.721 116.406 114.554 0.217 0.000 2.940 299 T HA 0.045 4.395 4.350 0.001 0.000 0.309 299 T C 0.133 174.988 174.700 0.258 0.000 1.056 299 T CA -0.265 61.939 62.100 0.173 0.000 1.137 299 T CB 0.050 68.981 68.868 0.106 0.000 0.976 299 T HN 0.357 nan 8.240 nan 0.000 0.547 300 E N 3.654 123.966 120.200 0.187 0.000 2.354 300 E HA 0.169 4.519 4.350 0.001 0.000 0.269 300 E C -1.876 174.799 176.600 0.125 0.000 1.036 300 E CA -1.702 54.792 56.400 0.157 0.000 0.876 300 E CB 0.470 30.216 29.700 0.077 0.000 1.009 300 E HN 0.418 nan 8.360 nan 0.000 0.416 301 P HA 0.062 nan 4.420 nan 0.000 0.269 301 P C -2.461 174.922 177.300 0.138 0.000 1.215 301 P CA -1.028 62.130 63.100 0.096 0.000 0.780 301 P CB -0.173 31.532 31.700 0.008 0.000 0.898 302 P HA 0.081 nan 4.420 nan 0.000 0.274 302 P C -0.345 177.146 177.300 0.317 0.000 1.260 302 P CA -0.198 63.027 63.100 0.209 0.000 0.793 302 P CB 0.367 32.166 31.700 0.165 0.000 1.048 303 N N 0.369 119.223 118.700 0.257 0.000 2.431 303 N HA -0.037 4.703 4.740 0.001 0.000 0.265 303 N C 0.965 176.691 175.510 0.360 0.000 1.184 303 N CA -0.439 52.805 53.050 0.323 0.000 0.943 303 N CB 0.195 38.821 38.487 0.232 0.000 1.080 303 N HN 0.546 nan 8.380 nan 0.000 0.477 304 W N 5.103 126.552 121.300 0.248 0.000 2.332 304 W HA -0.085 4.576 4.660 0.000 0.000 0.321 304 W C 0.271 176.881 176.519 0.151 0.000 1.219 304 W CA 1.051 58.463 57.345 0.112 0.000 1.277 304 W CB -0.469 29.100 29.460 0.182 0.000 1.161 304 W HN 0.386 nan 8.180 nan 0.000 0.476 305 L N 0.000 121.613 121.223 0.651 0.000 2.949 305 L HA 0.000 4.340 4.340 0.001 0.000 0.249 305 L CA 0.000 55.074 54.840 0.391 0.000 0.813 305 L CB 0.000 42.224 42.059 0.275 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502