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 3eib_1_A DATA FIRST_RESID 19 DATA SEQUENCE EYKTKVSRNS NMSKLQAGYL FPEIARRRSA HLLKYPDAQV ISLGIGDTTE DATA SEQUENCE PIPEVITSAM AKKAHELSTI EGYSGYGAEQ GAKPLRAAIA KTFYGGLGIG DATA SEQUENCE DDDVFVSDGA KCDISRLQVM FGSNVTIAVQ DPSYPAYVDS SVIMGQTGQF DATA SEQUENCE NTDVQKYGNI EYMRCTPENG FFPDLSTVGR TDIIFFCSPN NPTGAAATRE DATA SEQUENCE QLTQLVEFAK KNGSIIVYDS AYAMYMSDDN PRSIFEIPGA EEVAMETASF DATA SEQUENCE SNYAGFTGVR LGWTVIPKKL LYSDGFPVAK DFNRIICTCF NGASNISQAG DATA SEQUENCE ALACLTPEGL EAMHKVIGFY KENTNIIIDT FTSLGYDVYG GKNAPYVWVH DATA SEQUENCE FPNQSSWDVF AEILEKTHVV TTPGSGFGPG GEGFVRVSAF GHRENILEAC DATA SEQUENCE RRFKQLYKHH HH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.645 176.600 0.076 0.000 1.382 19 E CA 0.000 56.435 56.400 0.058 0.000 0.976 19 E CB 0.000 29.725 29.700 0.042 0.000 0.812 20 Y N 2.245 122.545 120.300 0.000 0.000 2.411 20 Y HA 0.359 4.910 4.550 0.001 0.000 0.333 20 Y C -0.576 175.324 175.900 0.000 0.000 1.186 20 Y CA 0.586 58.686 58.100 0.000 0.000 1.381 20 Y CB 0.884 39.344 38.460 0.000 0.000 1.273 20 Y HN 0.447 nan 8.280 nan 0.000 0.546 21 K N 3.548 123.534 120.400 -0.691 0.000 2.426 21 K HA 0.318 4.639 4.320 0.001 0.000 0.251 21 K C -0.393 175.775 176.600 -0.719 0.000 0.941 21 K CA -0.937 55.080 56.287 -0.450 0.000 0.808 21 K CB 1.743 34.094 32.500 -0.248 0.000 1.265 21 K HN 0.767 nan 8.250 nan 0.000 0.432 22 T N -1.158 113.252 114.554 -0.240 0.000 2.701 22 T HA 0.129 4.480 4.350 0.001 0.000 0.303 22 T C 0.594 175.220 174.700 -0.123 0.000 1.030 22 T CA -0.268 61.776 62.100 -0.093 0.000 1.010 22 T CB 0.487 69.387 68.868 0.053 0.000 1.007 22 T HN 0.510 nan 8.240 nan 0.000 0.532 23 K N 0.237 120.604 120.400 -0.054 0.000 2.500 23 K HA 0.316 4.637 4.320 0.001 0.000 0.206 23 K C -0.464 176.124 176.600 -0.020 0.000 1.034 23 K CA -0.267 55.993 56.287 -0.044 0.000 1.179 23 K CB 0.338 32.822 32.500 -0.026 0.000 0.884 23 K HN 0.340 nan 8.250 nan 0.000 0.493 24 V N 1.817 121.724 119.914 -0.011 0.000 2.461 24 V HA 0.062 4.183 4.120 0.001 0.000 0.275 24 V C 0.343 176.431 176.094 -0.009 0.000 1.047 24 V CA -0.491 61.807 62.300 -0.003 0.000 0.955 24 V CB 1.362 33.189 31.823 0.008 0.000 0.988 24 V HN 0.165 nan 8.190 nan 0.000 0.471 25 S N 5.112 120.808 115.700 -0.007 0.000 2.516 25 S HA 0.194 4.665 4.470 0.001 0.000 0.282 25 S C 0.512 175.110 174.600 -0.004 0.000 1.286 25 S CA -0.280 57.915 58.200 -0.007 0.000 1.066 25 S CB 0.056 63.253 63.200 -0.005 0.000 0.884 25 S HN 0.723 nan 8.310 nan 0.000 0.491 26 R N 2.883 123.379 120.500 -0.006 0.000 2.583 26 R HA -0.080 4.261 4.340 0.001 0.000 0.274 26 R C 0.285 176.584 176.300 -0.001 0.000 0.998 26 R CA -0.168 55.930 56.100 -0.003 0.000 1.081 26 R CB 0.207 30.504 30.300 -0.004 0.000 0.940 26 R HN 0.551 nan 8.270 nan 0.000 0.413 27 N N 2.041 120.741 118.700 -0.001 0.000 2.374 27 N HA -0.104 4.636 4.740 0.001 0.000 0.269 27 N C 0.654 176.165 175.510 0.002 0.000 1.310 27 N CA 0.818 53.868 53.050 -0.000 0.000 0.877 27 N CB 0.817 39.302 38.487 -0.004 0.000 1.096 27 N HN 0.648 nan 8.380 nan 0.000 0.484 28 S N 3.275 118.978 115.700 0.006 0.000 2.419 28 S HA -0.114 4.357 4.470 0.001 0.000 0.233 28 S C 1.285 175.895 174.600 0.017 0.000 1.016 28 S CA 0.597 58.804 58.200 0.012 0.000 0.974 28 S CB -0.071 63.138 63.200 0.015 0.000 0.786 28 S HN 0.591 nan 8.310 nan 0.000 0.492 29 N N 1.525 120.231 118.700 0.009 0.000 2.270 29 N HA 0.071 4.812 4.740 0.001 0.000 0.181 29 N C 1.575 177.082 175.510 -0.006 0.000 1.016 29 N CA 1.175 54.226 53.050 0.002 0.000 0.870 29 N CB -0.394 38.088 38.487 -0.009 0.000 0.979 29 N HN 0.377 nan 8.380 nan 0.000 0.431 30 M N 0.675 120.271 119.600 -0.007 0.000 2.175 30 M HA 0.024 4.505 4.480 0.001 0.000 0.264 30 M C 1.916 178.217 176.300 0.002 0.000 1.063 30 M CA 0.882 56.175 55.300 -0.011 0.000 1.119 30 M CB -1.165 31.427 32.600 -0.013 0.000 1.377 30 M HN -0.037 nan 8.290 nan 0.000 0.415 31 S N 0.460 116.167 115.700 0.011 0.000 2.419 31 S HA -0.091 4.380 4.470 0.001 0.000 0.233 31 S C 1.860 176.486 174.600 0.043 0.000 1.016 31 S CA 0.975 59.187 58.200 0.020 0.000 0.974 31 S CB -0.177 63.035 63.200 0.020 0.000 0.786 31 S HN 0.474 nan 8.310 nan 0.000 0.492 32 K N 0.657 121.095 120.400 0.063 0.000 2.211 32 K HA 0.068 4.388 4.320 0.001 0.000 0.203 32 K C 0.193 176.910 176.600 0.196 0.000 1.050 32 K CA 0.371 56.738 56.287 0.134 0.000 0.945 32 K CB -0.254 32.329 32.500 0.139 0.000 0.732 32 K HN 0.328 nan 8.250 nan 0.000 0.451 33 L N 1.915 123.199 121.223 0.102 0.000 2.490 33 L HA -0.068 4.273 4.340 0.001 0.000 0.274 33 L C 1.711 178.597 176.870 0.027 0.000 1.201 33 L CA -0.071 54.828 54.840 0.099 0.000 0.869 33 L CB 0.440 42.505 42.059 0.010 0.000 1.123 33 L HN 0.157 nan 8.230 nan 0.000 0.484 34 Q N 2.192 121.958 119.800 -0.057 0.000 2.187 34 Q HA 0.081 4.422 4.340 0.001 0.000 0.199 34 Q C 0.383 176.256 176.000 -0.213 0.000 0.957 34 Q CA 1.183 56.810 55.803 -0.294 0.000 0.857 34 Q CB 0.513 28.745 28.738 -0.843 0.000 0.929 34 Q HN 0.845 nan 8.270 nan 0.000 0.453 35 A N -1.372 121.355 122.820 -0.155 0.000 2.594 35 A HA 0.636 4.956 4.320 0.001 0.000 0.307 35 A C -0.271 177.268 177.584 -0.074 0.000 1.203 35 A CA -0.165 51.797 52.037 -0.125 0.000 0.644 35 A CB 0.037 18.938 19.000 -0.166 0.000 1.349 35 A HN 0.180 nan 8.150 nan 0.000 0.510 36 G N -1.386 107.376 108.800 -0.063 0.000 2.634 36 G HA2 0.439 4.400 3.960 0.001 0.000 0.255 36 G HA3 0.439 4.400 3.960 0.001 0.000 0.255 36 G C -0.284 174.621 174.900 0.009 0.000 1.205 36 G CA -0.101 44.990 45.100 -0.015 0.000 0.884 36 G HN 0.841 nan 8.290 nan 0.000 0.549 37 Y N 0.506 120.744 120.300 -0.103 0.000 2.702 37 Y HA 0.017 4.568 4.550 0.002 0.000 0.336 37 Y C 1.567 177.360 175.900 -0.178 0.000 1.235 37 Y CA -0.388 57.629 58.100 -0.137 0.000 1.492 37 Y CB 1.013 39.421 38.460 -0.087 0.000 1.308 37 Y HN 0.377 nan 8.280 nan 0.000 0.589 38 L N 5.059 125.823 121.223 -0.765 0.000 2.013 38 L HA -0.241 4.099 4.340 0.001 0.000 0.212 38 L C 1.638 178.111 176.870 -0.661 0.000 1.073 38 L CA 1.974 56.338 54.840 -0.794 0.000 0.753 38 L CB -0.888 40.398 42.059 -1.289 0.000 0.890 38 L HN 0.692 nan 8.230 nan 0.000 0.432 39 F N -0.202 119.460 119.950 -0.481 0.000 2.163 39 F HA 0.018 4.546 4.527 0.001 0.000 0.297 39 F C -0.131 175.626 175.800 -0.071 0.000 1.094 39 F CA 1.076 58.935 58.000 -0.235 0.000 1.290 39 F CB -2.420 36.460 39.000 -0.200 0.000 1.017 39 F HN 0.166 nan 8.300 nan 0.000 0.483 40 P HA -0.220 nan 4.420 nan 0.000 0.217 40 P C 1.415 178.745 177.300 0.051 0.000 1.148 40 P CA 1.723 64.885 63.100 0.102 0.000 0.828 40 P CB -0.000 31.766 31.700 0.110 0.000 0.783 41 E N -0.287 119.909 120.200 -0.006 0.000 2.106 41 E HA -0.152 4.198 4.350 0.001 0.000 0.192 41 E C 1.895 178.517 176.600 0.035 0.000 0.984 41 E CA 1.129 57.516 56.400 -0.021 0.000 0.806 41 E CB -0.942 28.709 29.700 -0.080 0.000 0.750 41 E HN 0.036 nan 8.360 nan 0.000 0.458 42 I N 1.059 121.657 120.570 0.047 0.000 2.179 42 I HA -0.206 3.964 4.170 0.001 0.000 0.242 42 I C 2.418 178.650 176.117 0.192 0.000 1.088 42 I CA 1.328 62.695 61.300 0.111 0.000 1.357 42 I CB -1.652 36.398 38.000 0.083 0.000 1.051 42 I HN 0.242 nan 8.210 nan 0.000 0.409 43 A N 0.870 123.783 122.820 0.156 0.000 1.917 43 A HA -0.287 4.034 4.320 0.001 0.000 0.219 43 A C 2.532 180.197 177.584 0.134 0.000 1.182 43 A CA 2.184 54.308 52.037 0.146 0.000 0.633 43 A CB -0.809 18.263 19.000 0.121 0.000 0.819 43 A HN 0.369 nan 8.150 nan 0.000 0.448 44 R N -0.669 119.896 120.500 0.108 0.000 2.083 44 R HA -0.149 4.192 4.340 0.001 0.000 0.237 44 R C 2.431 178.806 176.300 0.125 0.000 1.137 44 R CA 1.924 58.078 56.100 0.089 0.000 0.951 44 R CB -0.215 30.113 30.300 0.046 0.000 0.851 44 R HN 0.547 nan 8.270 nan 0.000 0.434 45 R N -0.532 120.072 120.500 0.174 0.000 2.115 45 R HA -0.057 4.284 4.340 0.001 0.000 0.226 45 R C 2.453 178.916 176.300 0.272 0.000 1.100 45 R CA 1.272 57.520 56.100 0.246 0.000 0.980 45 R CB -0.253 30.280 30.300 0.389 0.000 0.875 45 R HN 0.205 nan 8.270 nan 0.000 0.445 46 R N 0.526 121.184 120.500 0.264 0.000 2.073 46 R HA -0.113 4.228 4.340 0.001 0.000 0.234 46 R C 1.956 178.390 176.300 0.224 0.000 1.134 46 R CA 1.978 58.218 56.100 0.233 0.000 0.952 46 R CB -0.129 30.292 30.300 0.202 0.000 0.850 46 R HN 0.089 nan 8.270 nan 0.000 0.433 47 S N 0.589 116.392 115.700 0.171 0.000 2.359 47 S HA -0.197 4.274 4.470 0.001 0.000 0.223 47 S C 2.042 176.720 174.600 0.130 0.000 1.039 47 S CA 1.416 59.695 58.200 0.131 0.000 1.042 47 S CB -0.402 62.856 63.200 0.098 0.000 0.915 47 S HN 0.597 nan 8.310 nan 0.000 0.439 48 A N 0.901 123.803 122.820 0.136 0.000 1.940 48 A HA -0.216 4.105 4.320 0.001 0.000 0.219 48 A C 1.877 179.551 177.584 0.149 0.000 1.176 48 A CA 2.249 54.356 52.037 0.117 0.000 0.631 48 A CB -0.985 18.082 19.000 0.111 0.000 0.814 48 A HN 0.687 nan 8.150 nan 0.000 0.446 49 H N -0.598 118.550 119.070 0.130 0.000 2.389 49 H HA 0.057 4.614 4.556 0.001 0.000 0.299 49 H C 1.699 177.144 175.328 0.195 0.000 1.081 49 H CA 1.738 57.899 56.048 0.188 0.000 1.345 49 H CB -0.194 29.685 29.762 0.195 0.000 1.393 49 H HN 0.370 nan 8.280 nan 0.000 0.520 50 L N -0.222 121.092 121.223 0.152 0.000 2.156 50 L HA -0.113 4.227 4.340 0.001 0.000 0.208 50 L C 2.228 179.100 176.870 0.002 0.000 1.095 50 L CA 0.550 55.432 54.840 0.069 0.000 0.770 50 L CB -0.167 41.954 42.059 0.103 0.000 0.914 50 L HN 0.358 nan 8.230 nan 0.000 0.439 51 L N -0.364 120.860 121.223 0.003 0.000 2.083 51 L HA -0.247 4.093 4.340 0.001 0.000 0.209 51 L C 2.607 179.414 176.870 -0.106 0.000 1.083 51 L CA 1.359 56.178 54.840 -0.034 0.000 0.752 51 L CB -0.449 41.601 42.059 -0.015 0.000 0.899 51 L HN 0.257 nan 8.230 nan 0.000 0.433 52 K N -0.211 120.089 120.400 -0.167 0.000 2.103 52 K HA -0.136 4.185 4.320 0.001 0.000 0.204 52 K C -0.165 176.065 176.600 -0.617 0.000 1.052 52 K CA 1.101 57.157 56.287 -0.385 0.000 0.945 52 K CB 0.205 32.456 32.500 -0.414 0.000 0.722 52 K HN 0.167 nan 8.250 nan 0.000 0.443 53 Y N -0.115 120.054 120.300 -0.218 0.000 2.748 53 Y HA 0.276 4.827 4.550 0.002 0.000 0.359 53 Y C -2.155 173.647 175.900 -0.162 0.000 1.030 53 Y CA -2.379 55.601 58.100 -0.200 0.000 1.169 53 Y CB 1.502 39.797 38.460 -0.275 0.000 1.127 53 Y HN 0.104 nan 8.280 nan 0.000 0.644 54 P HA -0.155 nan 4.420 nan 0.000 0.217 54 P C 0.616 177.911 177.300 -0.009 0.000 1.148 54 P CA 1.659 64.751 63.100 -0.012 0.000 0.828 54 P CB 0.420 32.109 31.700 -0.019 0.000 0.783 55 D N -1.613 118.781 120.400 -0.011 0.000 2.340 55 D HA 0.169 4.810 4.640 0.001 0.000 0.217 55 D C 0.637 176.883 176.300 -0.089 0.000 1.081 55 D CA 0.005 53.987 54.000 -0.030 0.000 0.842 55 D CB -0.321 40.471 40.800 -0.014 0.000 0.934 55 D HN 0.057 nan 8.370 nan 0.000 0.511 56 A N 0.905 123.633 122.820 -0.153 0.000 2.477 56 A HA 0.101 4.422 4.320 0.001 0.000 0.246 56 A C 0.585 178.043 177.584 -0.210 0.000 1.078 56 A CA -0.085 51.715 52.037 -0.394 0.000 0.770 56 A CB 0.327 18.970 19.000 -0.596 0.000 1.011 56 A HN -0.057 nan 8.150 nan 0.000 0.494 57 Q N 2.356 122.035 119.800 -0.200 0.000 2.566 57 Q HA 0.217 4.558 4.340 0.001 0.000 0.221 57 Q C -0.551 175.445 176.000 -0.006 0.000 1.195 57 Q CA -0.148 55.619 55.803 -0.060 0.000 0.967 57 Q CB 0.515 29.234 28.738 -0.031 0.000 1.337 57 Q HN 0.479 nan 8.270 nan 0.000 0.553 58 V N 4.049 123.981 119.914 0.030 0.000 2.572 58 V HA 0.173 4.293 4.120 0.001 0.000 0.291 58 V C 0.543 176.675 176.094 0.063 0.000 1.039 58 V CA 0.076 62.426 62.300 0.083 0.000 1.055 58 V CB 0.562 32.453 31.823 0.114 0.000 0.969 58 V HN 0.513 nan 8.190 nan 0.000 0.482 59 I N 4.125 124.726 120.570 0.052 0.000 2.362 59 I HA 0.300 4.471 4.170 0.001 0.000 0.289 59 I C 0.257 176.410 176.117 0.060 0.000 0.994 59 I CA -0.001 61.325 61.300 0.043 0.000 1.158 59 I CB 1.785 39.791 38.000 0.009 0.000 1.315 59 I HN 0.566 nan 8.210 nan 0.000 0.451 60 S N 7.196 122.942 115.700 0.076 0.000 2.410 60 S HA 0.505 4.976 4.470 0.001 0.000 0.304 60 S C 0.128 174.801 174.600 0.121 0.000 1.095 60 S CA -0.516 57.745 58.200 0.101 0.000 1.089 60 S CB 0.254 63.515 63.200 0.102 0.000 0.968 60 S HN 0.576 nan 8.310 nan 0.000 0.480 61 L N 5.041 126.354 121.223 0.151 0.000 3.218 61 L HA 0.382 4.723 4.340 0.001 0.000 0.279 61 L C 1.415 178.398 176.870 0.188 0.000 1.287 61 L CA -0.465 54.479 54.840 0.173 0.000 1.024 61 L CB -0.099 42.088 42.059 0.213 0.000 1.409 61 L HN 0.803 nan 8.230 nan 0.000 0.580 62 G N 0.433 109.348 108.800 0.192 0.000 2.672 62 G HA2 0.131 4.092 3.960 0.001 0.000 0.200 62 G HA3 0.131 4.092 3.960 0.001 0.000 0.200 62 G C 0.449 175.469 174.900 0.201 0.000 1.819 62 G CA -0.396 44.844 45.100 0.233 0.000 0.902 62 G HN 0.111 nan 8.290 nan 0.000 0.512 63 I N 2.130 122.776 120.570 0.127 0.000 2.815 63 I HA 0.248 4.419 4.170 0.001 0.000 0.291 63 I C 1.170 177.275 176.117 -0.020 0.000 1.209 63 I CA 0.048 61.257 61.300 -0.153 0.000 1.431 63 I CB 0.756 38.524 38.000 -0.388 0.000 1.351 63 I HN 0.251 nan 8.210 nan 0.000 0.585 64 G N 6.226 115.018 108.800 -0.014 0.000 3.008 64 G HA2 0.039 3.999 3.960 0.001 0.000 0.272 64 G HA3 0.039 3.999 3.960 0.001 0.000 0.272 64 G C -0.444 174.503 174.900 0.080 0.000 0.764 64 G CA -0.230 45.029 45.100 0.266 0.000 2.029 64 G HN 0.696 nan 8.290 nan 0.000 0.587 65 D N 1.632 122.035 120.400 0.004 0.000 2.233 65 D HA 0.371 5.012 4.640 0.001 0.000 0.240 65 D C 1.034 177.138 176.300 -0.326 0.000 1.074 65 D CA -0.366 53.535 54.000 -0.165 0.000 0.838 65 D CB 1.199 41.955 40.800 -0.074 0.000 1.124 65 D HN 0.258 nan 8.370 nan 0.000 0.475 66 T N 0.344 114.578 114.554 -0.533 0.000 2.932 66 T HA 0.251 4.602 4.350 0.001 0.000 0.312 66 T C 1.232 175.893 174.700 -0.065 0.000 1.071 66 T CA -0.022 61.787 62.100 -0.485 0.000 1.128 66 T CB 0.991 69.685 68.868 -0.290 0.000 0.984 66 T HN 0.466 nan 8.240 nan 0.000 0.549 67 T N -2.528 112.118 114.554 0.154 0.000 2.954 67 T HA 0.210 4.561 4.350 0.001 0.000 0.252 67 T C 0.220 175.062 174.700 0.237 0.000 0.983 67 T CA -0.442 61.738 62.100 0.133 0.000 0.941 67 T CB 0.293 69.169 68.868 0.014 0.000 1.141 67 T HN 0.551 nan 8.240 nan 0.000 0.500 68 E N 2.925 123.316 120.200 0.319 0.000 2.283 68 E HA 0.501 4.852 4.350 0.001 0.000 0.271 68 E C -2.537 174.140 176.600 0.127 0.000 1.031 68 E CA -2.543 53.957 56.400 0.168 0.000 0.868 68 E CB 0.312 29.966 29.700 -0.076 0.000 1.094 68 E HN 0.241 nan 8.360 nan 0.000 0.401 69 P HA 0.101 nan 4.420 nan 0.000 0.268 69 P C -0.021 177.329 177.300 0.084 0.000 1.208 69 P CA 0.004 63.145 63.100 0.068 0.000 0.777 69 P CB 0.392 32.111 31.700 0.031 0.000 0.875 70 I N 3.292 123.929 120.570 0.113 0.000 2.648 70 I HA 0.065 4.236 4.170 0.001 0.000 0.284 70 I C -1.740 174.439 176.117 0.105 0.000 1.153 70 I CA -1.721 59.670 61.300 0.152 0.000 1.426 70 I CB -0.141 37.982 38.000 0.205 0.000 1.381 70 I HN 0.218 nan 8.210 nan 0.000 0.571 71 P HA -0.019 nan 4.420 nan 0.000 0.265 71 P C 0.384 177.725 177.300 0.069 0.000 1.187 71 P CA 0.078 63.219 63.100 0.068 0.000 0.766 71 P CB 0.481 32.222 31.700 0.069 0.000 0.820 72 E N 1.292 121.520 120.200 0.047 0.000 2.110 72 E HA -0.153 4.197 4.350 0.001 0.000 0.193 72 E C 1.728 178.354 176.600 0.044 0.000 0.988 72 E CA 0.918 57.343 56.400 0.042 0.000 0.804 72 E CB -0.302 29.416 29.700 0.029 0.000 0.745 72 E HN 0.238 nan 8.360 nan 0.000 0.458 73 V N 1.277 121.216 119.914 0.042 0.000 2.469 73 V HA -0.248 3.872 4.120 0.001 0.000 0.251 73 V C 1.909 178.033 176.094 0.050 0.000 1.064 73 V CA 1.587 63.910 62.300 0.038 0.000 1.066 73 V CB -0.177 31.664 31.823 0.030 0.000 0.667 73 V HN 0.199 nan 8.190 nan 0.000 0.461 74 I N 0.131 120.744 120.570 0.072 0.000 2.429 74 I HA -0.114 4.056 4.170 0.001 0.000 0.247 74 I C 2.638 178.821 176.117 0.110 0.000 1.099 74 I CA 1.549 62.912 61.300 0.105 0.000 1.422 74 I CB -0.567 37.526 38.000 0.155 0.000 1.112 74 I HN 0.465 nan 8.210 nan 0.000 0.430 75 T N -2.155 112.456 114.554 0.094 0.000 2.867 75 T HA -0.100 4.251 4.350 0.001 0.000 0.268 75 T C 1.983 176.704 174.700 0.034 0.000 1.057 75 T CA 1.453 63.586 62.100 0.056 0.000 1.136 75 T CB -0.478 68.416 68.868 0.043 0.000 0.874 75 T HN 0.142 nan 8.240 nan 0.000 0.466 76 S N 1.934 117.659 115.700 0.041 0.000 2.383 76 S HA 0.053 4.524 4.470 0.001 0.000 0.229 76 S C 2.588 177.208 174.600 0.034 0.000 1.030 76 S CA 1.030 59.253 58.200 0.038 0.000 1.002 76 S CB -0.791 62.432 63.200 0.039 0.000 0.829 76 S HN 0.790 nan 8.310 nan 0.000 0.467 77 A N 1.217 124.058 122.820 0.035 0.000 1.969 77 A HA 0.017 4.338 4.320 0.001 0.000 0.218 77 A C 2.113 179.705 177.584 0.015 0.000 1.169 77 A CA 1.154 53.209 52.037 0.029 0.000 0.635 77 A CB -0.490 18.529 19.000 0.032 0.000 0.810 77 A HN 0.460 nan 8.150 nan 0.000 0.445 78 M N -0.796 118.809 119.600 0.008 0.000 2.156 78 M HA -0.071 4.409 4.480 0.001 0.000 0.264 78 M C 2.594 178.856 176.300 -0.063 0.000 1.067 78 M CA 1.282 56.566 55.300 -0.027 0.000 1.131 78 M CB -0.449 32.126 32.600 -0.042 0.000 1.368 78 M HN 0.466 nan 8.290 nan 0.000 0.416 79 A N 0.674 123.457 122.820 -0.062 0.000 1.902 79 A HA -0.215 4.106 4.320 0.001 0.000 0.217 79 A C 2.179 179.682 177.584 -0.134 0.000 1.181 79 A CA 1.997 53.952 52.037 -0.136 0.000 0.623 79 A CB -0.717 18.247 19.000 -0.060 0.000 0.818 79 A HN 0.449 nan 8.150 nan 0.000 0.443 80 K N -0.287 120.122 120.400 0.014 0.000 2.032 80 K HA -0.254 4.067 4.320 0.001 0.000 0.209 80 K C 2.151 178.774 176.600 0.038 0.000 1.048 80 K CA 1.973 58.309 56.287 0.082 0.000 0.927 80 K CB -0.164 32.377 32.500 0.068 0.000 0.712 80 K HN 0.271 nan 8.250 nan 0.000 0.441 81 K N 0.773 121.170 120.400 -0.006 0.000 2.063 81 K HA -0.100 4.221 4.320 0.001 0.000 0.208 81 K C 1.785 178.364 176.600 -0.035 0.000 1.048 81 K CA 1.687 57.964 56.287 -0.016 0.000 0.928 81 K CB -0.557 31.927 32.500 -0.027 0.000 0.713 81 K HN 0.265 nan 8.250 nan 0.000 0.442 82 A N 0.526 123.289 122.820 -0.096 0.000 1.883 82 A HA -0.214 4.107 4.320 0.001 0.000 0.217 82 A C 2.039 179.571 177.584 -0.087 0.000 1.186 82 A CA 1.889 53.848 52.037 -0.130 0.000 0.624 82 A CB -0.985 17.879 19.000 -0.227 0.000 0.822 82 A HN 0.496 nan 8.150 nan 0.000 0.444 83 H N -0.241 118.835 119.070 0.011 0.000 2.353 83 H HA -0.101 4.456 4.556 0.001 0.000 0.300 83 H C 2.034 177.375 175.328 0.023 0.000 1.090 83 H CA 1.689 57.746 56.048 0.015 0.000 1.327 83 H CB -0.436 29.333 29.762 0.010 0.000 1.383 83 H HN 0.686 nan 8.280 nan 0.000 0.508 84 E N 0.525 120.806 120.200 0.136 0.000 2.160 84 E HA -0.127 4.224 4.350 0.001 0.000 0.195 84 E C 2.254 178.911 176.600 0.094 0.000 0.991 84 E CA 0.469 56.922 56.400 0.089 0.000 0.810 84 E CB -0.101 29.631 29.700 0.053 0.000 0.742 84 E HN 0.367 nan 8.360 nan 0.000 0.466 85 L N 0.426 121.702 121.223 0.089 0.000 2.353 85 L HA -0.111 4.230 4.340 0.001 0.000 0.220 85 L C 2.014 179.003 176.870 0.199 0.000 1.133 85 L CA 0.450 55.385 54.840 0.158 0.000 0.798 85 L CB -0.066 42.059 42.059 0.109 0.000 0.922 85 L HN -0.012 nan 8.230 nan 0.000 0.445 86 S N -1.132 114.643 115.700 0.125 0.000 2.631 86 S HA 0.015 4.485 4.470 0.001 0.000 0.217 86 S C 0.796 175.435 174.600 0.065 0.000 0.958 86 S CA 0.224 58.475 58.200 0.085 0.000 0.920 86 S CB -0.163 63.086 63.200 0.082 0.000 0.776 86 S HN 0.566 nan 8.310 nan 0.000 0.517 87 T N -1.367 113.238 114.554 0.087 0.000 2.912 87 T HA 0.510 4.861 4.350 0.001 0.000 0.288 87 T C 1.238 175.986 174.700 0.079 0.000 1.030 87 T CA -0.823 61.315 62.100 0.064 0.000 1.020 87 T CB 0.821 69.724 68.868 0.058 0.000 1.056 87 T HN -0.157 nan 8.240 nan 0.000 0.480 88 I N 1.669 122.267 120.570 0.048 0.000 2.127 88 I HA -0.140 4.031 4.170 0.001 0.000 0.241 88 I C 2.771 178.937 176.117 0.080 0.000 1.075 88 I CA 1.785 63.114 61.300 0.050 0.000 1.334 88 I CB -1.078 36.936 38.000 0.024 0.000 1.040 88 I HN 0.903 nan 8.210 nan 0.000 0.405 89 E N 0.868 121.103 120.200 0.060 0.000 2.152 89 E HA -0.112 4.239 4.350 0.001 0.000 0.192 89 E C 2.044 178.679 176.600 0.058 0.000 0.983 89 E CA 1.463 57.894 56.400 0.052 0.000 0.818 89 E CB -0.657 29.063 29.700 0.033 0.000 0.758 89 E HN 0.439 nan 8.360 nan 0.000 0.467 90 G N 0.124 108.967 108.800 0.071 0.000 2.939 90 G HA2 -0.085 3.876 3.960 0.001 0.000 0.210 90 G HA3 -0.085 3.876 3.960 0.001 0.000 0.210 90 G C 0.148 175.086 174.900 0.062 0.000 1.160 90 G CA -0.386 44.747 45.100 0.056 0.000 0.770 90 G HN 0.259 nan 8.290 nan 0.000 0.543 91 Y N 3.185 123.483 120.300 -0.002 0.000 2.511 91 Y HA 0.379 4.930 4.550 0.001 0.000 0.332 91 Y C 0.345 176.236 175.900 -0.014 0.000 1.177 91 Y CA -0.678 57.415 58.100 -0.011 0.000 1.422 91 Y CB 0.770 39.220 38.460 -0.015 0.000 1.271 91 Y HN 0.099 nan 8.280 nan 0.000 0.550 92 S N 3.617 118.723 115.700 -0.990 0.000 2.549 92 S HA 0.819 5.290 4.470 0.001 0.000 0.280 92 S C 0.011 173.975 174.600 -1.060 0.000 1.109 92 S CA -0.458 57.285 58.200 -0.763 0.000 0.905 92 S CB 1.636 64.636 63.200 -0.333 0.000 1.081 92 S HN 0.984 nan 8.310 nan 0.000 0.477 93 G N 0.409 108.885 108.800 -0.539 0.000 3.329 93 G HA2 0.433 4.394 3.960 0.001 0.000 0.180 93 G HA3 0.433 4.394 3.960 0.001 0.000 0.180 93 G C -0.820 173.947 174.900 -0.223 0.000 1.640 93 G CA -0.712 44.200 45.100 -0.313 0.000 1.018 93 G HN 0.628 nan 8.290 nan 0.000 0.581 94 Y N 1.153 121.418 120.300 -0.059 0.000 2.712 94 Y HA 0.363 4.913 4.550 0.001 0.000 0.333 94 Y C 1.215 177.071 175.900 -0.074 0.000 1.225 94 Y CA 0.540 58.602 58.100 -0.065 0.000 1.499 94 Y CB 0.336 38.770 38.460 -0.043 0.000 1.288 94 Y HN 0.409 nan 8.280 nan 0.000 0.575 95 G N 1.064 109.926 108.800 0.104 0.000 2.461 95 G HA2 0.561 4.522 3.960 0.001 0.000 0.329 95 G HA3 0.561 4.522 3.960 0.001 0.000 0.329 95 G C -0.826 174.095 174.900 0.036 0.000 1.170 95 G CA -0.681 44.442 45.100 0.039 0.000 0.935 95 G HN 0.914 nan 8.290 nan 0.000 0.492 96 A N 0.175 123.009 122.820 0.023 0.000 2.591 96 A HA 0.155 4.476 4.320 0.001 0.000 0.244 96 A C 1.227 178.828 177.584 0.028 0.000 1.031 96 A CA 0.619 52.668 52.037 0.021 0.000 0.767 96 A CB -0.071 18.943 19.000 0.023 0.000 0.942 96 A HN 0.763 nan 8.150 nan 0.000 0.514 97 E N 1.216 121.428 120.200 0.020 0.000 2.209 97 E HA -0.220 4.131 4.350 0.001 0.000 0.196 97 E C 1.883 178.594 176.600 0.186 0.000 0.993 97 E CA 1.631 58.053 56.400 0.037 0.000 0.819 97 E CB -0.033 29.688 29.700 0.034 0.000 0.745 97 E HN 0.880 nan 8.360 nan 0.000 0.477 98 Q N -0.215 119.686 119.800 0.168 0.000 2.436 98 Q HA 0.036 4.377 4.340 0.001 0.000 0.209 98 Q C 0.162 176.265 176.000 0.171 0.000 0.965 98 Q CA 0.592 56.517 55.803 0.203 0.000 0.910 98 Q CB 0.261 29.028 28.738 0.048 0.000 0.980 98 Q HN 0.221 nan 8.270 nan 0.000 0.491 99 G N -0.584 108.297 108.800 0.135 0.000 2.629 99 G HA2 -0.003 3.958 3.960 0.001 0.000 0.686 99 G HA3 -0.003 3.958 3.960 0.001 0.000 0.686 99 G C -0.731 174.208 174.900 0.065 0.000 1.232 99 G CA -0.663 44.511 45.100 0.123 0.000 0.803 99 G HN 0.430 nan 8.290 nan 0.000 0.638 100 A N 1.171 124.025 122.820 0.057 0.000 2.566 100 A HA 0.453 4.774 4.320 0.001 0.000 0.245 100 A C 1.640 179.235 177.584 0.020 0.000 1.056 100 A CA 1.491 53.546 52.037 0.029 0.000 0.757 100 A CB 0.312 19.327 19.000 0.025 0.000 0.979 100 A HN 1.312 nan 8.150 nan 0.000 0.508 101 K N 2.568 122.970 120.400 0.003 0.000 2.044 101 K HA -0.152 4.169 4.320 0.001 0.000 0.210 101 K C -0.953 175.643 176.600 -0.007 0.000 1.049 101 K CA 2.133 58.415 56.287 -0.008 0.000 0.927 101 K CB -0.827 31.664 32.500 -0.015 0.000 0.713 101 K HN 0.566 nan 8.250 nan 0.000 0.443 102 P HA -0.152 nan 4.420 nan 0.000 0.219 102 P C 1.166 178.465 177.300 -0.003 0.000 1.146 102 P CA 0.805 63.901 63.100 -0.007 0.000 0.808 102 P CB 0.072 31.768 31.700 -0.006 0.000 0.779 103 L N -0.402 120.829 121.223 0.013 0.000 2.072 103 L HA -0.015 4.325 4.340 0.001 0.000 0.205 103 L C 2.265 179.150 176.870 0.025 0.000 1.079 103 L CA 1.694 56.552 54.840 0.030 0.000 0.752 103 L CB -0.831 41.266 42.059 0.062 0.000 0.906 103 L HN -0.232 nan 8.230 nan 0.000 0.436 104 R N -0.446 120.067 120.500 0.021 0.000 2.105 104 R HA -0.129 4.212 4.340 0.001 0.000 0.239 104 R C 2.209 178.499 176.300 -0.017 0.000 1.135 104 R CA 1.292 57.393 56.100 0.002 0.000 0.967 104 R CB -0.641 29.647 30.300 -0.021 0.000 0.861 104 R HN 0.523 nan 8.270 nan 0.000 0.442 105 A N 1.213 124.022 122.820 -0.019 0.000 1.898 105 A HA -0.071 4.249 4.320 0.001 0.000 0.216 105 A C 2.379 179.944 177.584 -0.033 0.000 1.181 105 A CA 1.549 53.571 52.037 -0.025 0.000 0.620 105 A CB -0.591 18.394 19.000 -0.025 0.000 0.819 105 A HN 0.384 nan 8.150 nan 0.000 0.442 106 A N 0.001 122.798 122.820 -0.038 0.000 1.902 106 A HA -0.086 4.235 4.320 0.001 0.000 0.217 106 A C 2.120 179.644 177.584 -0.100 0.000 1.181 106 A CA 1.532 53.530 52.037 -0.066 0.000 0.623 106 A CB -0.630 18.342 19.000 -0.047 0.000 0.818 106 A HN 0.495 nan 8.150 nan 0.000 0.443 107 I N -0.225 120.301 120.570 -0.073 0.000 2.179 107 I HA -0.304 3.867 4.170 0.001 0.000 0.242 107 I C 3.004 179.148 176.117 0.044 0.000 1.088 107 I CA 1.140 62.374 61.300 -0.110 0.000 1.357 107 I CB -0.387 37.423 38.000 -0.316 0.000 1.051 107 I HN 0.363 nan 8.210 nan 0.000 0.409 108 A N 1.720 124.584 122.820 0.074 0.000 1.883 108 A HA -0.265 4.056 4.320 0.001 0.000 0.217 108 A C 2.352 180.015 177.584 0.132 0.000 1.186 108 A CA 2.331 54.473 52.037 0.175 0.000 0.624 108 A CB -0.621 18.412 19.000 0.054 0.000 0.822 108 A HN 0.570 nan 8.150 nan 0.000 0.444 109 K N -1.538 118.867 120.400 0.007 0.000 2.076 109 K HA -0.042 4.279 4.320 0.001 0.000 0.204 109 K C 1.772 178.299 176.600 -0.122 0.000 1.051 109 K CA 1.723 57.987 56.287 -0.039 0.000 0.949 109 K CB -0.760 31.706 32.500 -0.056 0.000 0.726 109 K HN 0.250 nan 8.250 nan 0.000 0.443 110 T N 0.612 115.012 114.554 -0.256 0.000 2.737 110 T HA -0.031 4.320 4.350 0.001 0.000 0.265 110 T C 1.238 175.599 174.700 -0.564 0.000 1.038 110 T CA 1.317 63.121 62.100 -0.494 0.000 1.144 110 T CB -0.188 68.189 68.868 -0.819 0.000 0.866 110 T HN 0.183 nan 8.240 nan 0.000 0.434 111 F N -0.872 118.909 119.950 -0.281 0.000 2.656 111 F HA 0.306 4.833 4.527 0.001 0.000 0.291 111 F C 0.819 176.168 175.800 -0.751 0.000 1.122 111 F CA -0.365 57.297 58.000 -0.564 0.000 1.427 111 F CB 0.112 38.641 39.000 -0.785 0.000 1.125 111 F HN 0.166 nan 8.300 nan 0.000 0.583 112 Y N -0.781 119.633 120.300 0.189 0.000 2.738 112 Y HA 0.426 4.977 4.550 0.001 0.000 0.249 112 Y C 1.275 177.215 175.900 0.067 0.000 1.157 112 Y CA -1.224 56.971 58.100 0.159 0.000 1.189 112 Y CB -0.311 38.250 38.460 0.169 0.000 1.262 112 Y HN -0.118 nan 8.280 nan 0.000 0.554 113 G N 0.380 109.237 108.800 0.094 0.000 2.272 113 G HA2 0.343 4.304 3.960 0.001 0.000 0.247 113 G HA3 0.343 4.304 3.960 0.001 0.000 0.247 113 G C 1.123 176.055 174.900 0.053 0.000 1.272 113 G CA 0.627 45.755 45.100 0.047 0.000 0.921 113 G HN 0.776 nan 8.290 nan 0.000 0.495 114 G N 1.269 110.096 108.800 0.045 0.000 2.179 114 G HA2 -0.280 3.680 3.960 0.001 0.000 0.260 114 G HA3 -0.280 3.680 3.960 0.001 0.000 0.260 114 G C 0.947 175.883 174.900 0.059 0.000 0.977 114 G CA 0.511 45.635 45.100 0.040 0.000 0.641 114 G HN 0.862 nan 8.290 nan 0.000 0.533 115 L N 0.323 121.603 121.223 0.094 0.000 2.700 115 L HA 0.474 4.815 4.340 0.001 0.000 0.234 115 L C 1.927 178.814 176.870 0.029 0.000 1.156 115 L CA 0.396 55.302 54.840 0.109 0.000 0.946 115 L CB 0.014 42.216 42.059 0.240 0.000 1.216 115 L HN 0.916 nan 8.230 nan 0.000 0.493 116 G N 1.172 109.972 108.800 0.000 0.000 2.176 116 G HA2 -0.233 3.727 3.960 0.001 0.000 0.252 116 G HA3 -0.233 3.727 3.960 0.001 0.000 0.252 116 G C 0.021 174.851 174.900 -0.116 0.000 1.024 116 G CA -0.256 44.815 45.100 -0.050 0.000 0.755 116 G HN 0.177 nan 8.290 nan 0.000 0.507 117 I N 1.270 121.774 120.570 -0.111 0.000 2.321 117 I HA 0.551 4.722 4.170 0.001 0.000 0.291 117 I C 1.150 177.211 176.117 -0.094 0.000 0.998 117 I CA -0.538 60.654 61.300 -0.180 0.000 1.227 117 I CB 0.759 38.614 38.000 -0.241 0.000 1.368 117 I HN 0.153 nan 8.210 nan 0.000 0.466 118 G N 3.960 112.696 108.800 -0.107 0.000 2.477 118 G HA2 0.294 4.255 3.960 0.001 0.000 0.304 118 G HA3 0.294 4.255 3.960 0.001 0.000 0.304 118 G C 0.468 175.321 174.900 -0.078 0.000 1.175 118 G CA -0.356 44.699 45.100 -0.075 0.000 0.907 118 G HN 0.589 nan 8.290 nan 0.000 0.509 119 D N 0.323 120.684 120.400 -0.064 0.000 2.158 119 D HA -0.149 4.492 4.640 0.001 0.000 0.197 119 D C 1.980 178.210 176.300 -0.117 0.000 0.995 119 D CA 1.612 55.570 54.000 -0.070 0.000 0.846 119 D CB 0.024 40.790 40.800 -0.056 0.000 0.941 119 D HN 0.607 nan 8.370 nan 0.000 0.456 120 D N 0.242 120.567 120.400 -0.125 0.000 2.371 120 D HA -0.117 4.524 4.640 0.001 0.000 0.221 120 D C 0.712 176.864 176.300 -0.247 0.000 0.986 120 D CA 0.480 54.374 54.000 -0.177 0.000 0.899 120 D CB -0.216 40.517 40.800 -0.112 0.000 0.902 120 D HN 0.098 nan 8.370 nan 0.000 0.530 121 D N 0.203 120.496 120.400 -0.178 0.000 2.349 121 D HA 0.048 4.689 4.640 0.001 0.000 0.215 121 D C 0.259 176.509 176.300 -0.083 0.000 1.016 121 D CA 0.081 54.016 54.000 -0.109 0.000 0.870 121 D CB 0.999 41.727 40.800 -0.120 0.000 0.917 121 D HN 0.113 nan 8.370 nan 0.000 0.524 122 V N 1.359 121.163 119.914 -0.182 0.000 2.439 122 V HA 0.291 4.412 4.120 0.001 0.000 0.282 122 V C -0.489 175.524 176.094 -0.135 0.000 1.039 122 V CA -0.549 61.750 62.300 -0.001 0.000 0.913 122 V CB 1.148 32.983 31.823 0.020 0.000 0.983 122 V HN -0.138 nan 8.190 nan 0.000 0.460 123 F N 3.242 123.372 119.950 0.300 0.000 2.460 123 F HA 0.502 5.029 4.527 0.001 0.000 0.341 123 F C 0.078 176.116 175.800 0.395 0.000 1.130 123 F CA -0.783 57.424 58.000 0.344 0.000 0.962 123 F CB 1.753 41.045 39.000 0.485 0.000 1.171 123 F HN 0.168 nan 8.300 nan 0.000 0.436 124 V N 3.403 123.603 119.914 0.477 0.000 2.530 124 V HA 0.456 4.577 4.120 0.001 0.000 0.282 124 V C 0.195 176.587 176.094 0.496 0.000 1.048 124 V CA -0.249 62.337 62.300 0.478 0.000 0.997 124 V CB 1.069 33.111 31.823 0.365 0.000 0.987 124 V HN 0.867 nan 8.190 nan 0.000 0.477 125 S N 2.186 118.148 115.700 0.437 0.000 2.751 125 S HA 0.466 4.937 4.470 0.001 0.000 0.310 125 S C 0.080 174.885 174.600 0.342 0.000 1.128 125 S CA -0.491 57.888 58.200 0.299 0.000 0.931 125 S CB 1.891 65.159 63.200 0.114 0.000 1.177 125 S HN 0.775 nan 8.310 nan 0.000 0.530 126 D N -0.646 119.917 120.400 0.272 0.000 2.460 126 D HA 0.402 5.043 4.640 0.001 0.000 0.229 126 D C 0.638 177.027 176.300 0.149 0.000 1.170 126 D CA 0.139 54.293 54.000 0.256 0.000 0.827 126 D CB -0.401 40.578 40.800 0.298 0.000 0.973 126 D HN 1.163 nan 8.370 nan 0.000 0.496 127 G N -1.181 107.688 108.800 0.115 0.000 2.316 127 G HA2 0.271 4.232 3.960 0.001 0.000 0.468 127 G HA3 0.271 4.232 3.960 0.001 0.000 0.468 127 G C 0.418 175.316 174.900 -0.003 0.000 1.523 127 G CA -0.278 44.858 45.100 0.059 0.000 0.972 127 G HN 0.241 nan 8.290 nan 0.000 0.667 128 A N 0.759 123.543 122.820 -0.061 0.000 1.933 128 A HA 0.040 4.361 4.320 0.001 0.000 0.218 128 A C 2.195 179.777 177.584 -0.004 0.000 1.175 128 A CA 2.381 54.367 52.037 -0.085 0.000 0.628 128 A CB -0.355 18.531 19.000 -0.189 0.000 0.814 128 A HN 0.953 nan 8.150 nan 0.000 0.444 129 K N -0.410 120.003 120.400 0.021 0.000 2.103 129 K HA -0.194 4.127 4.320 0.001 0.000 0.207 129 K C 1.906 178.527 176.600 0.035 0.000 1.048 129 K CA 1.904 58.241 56.287 0.083 0.000 0.930 129 K CB -0.436 32.125 32.500 0.103 0.000 0.716 129 K HN 0.593 nan 8.250 nan 0.000 0.444 130 C N 0.984 120.284 119.300 -0.000 0.000 2.457 130 C HA -0.017 4.443 4.460 0.001 0.000 0.278 130 C C 2.149 177.114 174.990 -0.042 0.000 1.309 130 C CA 0.294 59.288 59.018 -0.040 0.000 1.735 130 C CB -0.764 26.927 27.740 -0.082 0.000 1.992 130 C HN 0.533 nan 8.230 nan 0.000 0.493 131 D N 1.184 121.573 120.400 -0.017 0.000 2.117 131 D HA -0.073 4.567 4.640 0.001 0.000 0.197 131 D C 1.913 178.257 176.300 0.074 0.000 0.987 131 D CA 1.058 55.084 54.000 0.043 0.000 0.829 131 D CB -0.357 40.468 40.800 0.042 0.000 0.961 131 D HN 0.454 nan 8.370 nan 0.000 0.460 132 I N 0.399 121.026 120.570 0.094 0.000 2.163 132 I HA -0.276 3.895 4.170 0.001 0.000 0.243 132 I C 2.364 178.558 176.117 0.128 0.000 1.085 132 I CA 0.983 62.384 61.300 0.169 0.000 1.347 132 I CB -0.108 38.026 38.000 0.224 0.000 1.044 132 I HN -0.107 nan 8.210 nan 0.000 0.408 133 S N -0.098 115.640 115.700 0.062 0.000 2.406 133 S HA -0.069 4.401 4.470 0.001 0.000 0.228 133 S C 2.036 176.655 174.600 0.032 0.000 1.020 133 S CA 0.881 59.101 58.200 0.032 0.000 0.965 133 S CB -0.159 63.032 63.200 -0.015 0.000 0.798 133 S HN 0.329 nan 8.310 nan 0.000 0.488 134 R N 0.649 121.166 120.500 0.029 0.000 2.092 134 R HA 0.065 4.406 4.340 0.001 0.000 0.231 134 R C 2.125 178.475 176.300 0.084 0.000 1.119 134 R CA 0.897 57.015 56.100 0.030 0.000 0.970 134 R CB -0.459 29.823 30.300 -0.030 0.000 0.864 134 R HN 0.354 nan 8.270 nan 0.000 0.440 135 L N 0.706 121.985 121.223 0.094 0.000 2.083 135 L HA -0.219 4.122 4.340 0.001 0.000 0.209 135 L C 2.632 179.374 176.870 -0.215 0.000 1.083 135 L CA 1.203 55.952 54.840 -0.152 0.000 0.752 135 L CB -0.358 41.578 42.059 -0.205 0.000 0.899 135 L HN 0.208 nan 8.230 nan 0.000 0.433 136 Q N -0.520 119.326 119.800 0.078 0.000 2.119 136 Q HA -0.136 4.204 4.340 0.001 0.000 0.201 136 Q C 2.440 178.510 176.000 0.117 0.000 0.972 136 Q CA 1.297 57.221 55.803 0.203 0.000 0.847 136 Q CB -0.358 28.498 28.738 0.196 0.000 0.903 136 Q HN 0.391 nan 8.270 nan 0.000 0.433 137 V N 1.601 121.545 119.914 0.049 0.000 2.287 137 V HA -0.305 3.815 4.120 0.001 0.000 0.248 137 V C 2.436 178.543 176.094 0.022 0.000 1.053 137 V CA 2.017 64.335 62.300 0.029 0.000 1.027 137 V CB -0.655 31.171 31.823 0.004 0.000 0.646 137 V HN 0.397 nan 8.190 nan 0.000 0.447 138 M N -0.731 118.856 119.600 -0.023 0.000 2.065 138 M HA -0.211 4.270 4.480 0.001 0.000 0.259 138 M C 2.161 178.487 176.300 0.043 0.000 1.069 138 M CA 2.289 57.570 55.300 -0.032 0.000 1.110 138 M CB -0.263 32.284 32.600 -0.089 0.000 1.328 138 M HN 0.310 nan 8.290 nan 0.000 0.405 139 F N 0.866 120.895 119.950 0.132 0.000 2.134 139 F HA 0.141 4.668 4.527 0.001 0.000 0.299 139 F C 1.915 177.746 175.800 0.052 0.000 1.097 139 F CA 1.126 59.196 58.000 0.117 0.000 1.264 139 F CB -1.434 37.635 39.000 0.115 0.000 1.001 139 F HN 0.444 nan 8.300 nan 0.000 0.479 140 G N -0.502 108.433 108.800 0.225 0.000 2.698 140 G HA2 -0.211 3.750 3.960 0.001 0.000 0.225 140 G HA3 -0.211 3.750 3.960 0.001 0.000 0.225 140 G C 0.780 175.741 174.900 0.102 0.000 1.345 140 G CA 0.041 45.210 45.100 0.116 0.000 0.871 140 G HN 0.549 nan 8.290 nan 0.000 0.540 141 S N -1.057 114.677 115.700 0.056 0.000 2.489 141 S HA 0.003 4.473 4.470 0.001 0.000 0.228 141 S C 1.371 175.993 174.600 0.036 0.000 0.995 141 S CA 1.477 59.703 58.200 0.043 0.000 0.934 141 S CB -0.093 63.121 63.200 0.024 0.000 0.771 141 S HN 0.697 nan 8.310 nan 0.000 0.522 142 N N 1.249 119.967 118.700 0.030 0.000 2.280 142 N HA 0.203 4.944 4.740 0.001 0.000 0.192 142 N C 0.086 175.603 175.510 0.011 0.000 1.109 142 N CA 0.122 53.181 53.050 0.014 0.000 0.855 142 N CB 0.976 39.462 38.487 -0.002 0.000 0.974 142 N HN 0.489 nan 8.380 nan 0.000 0.482 143 V N -1.062 118.866 119.914 0.023 0.000 2.863 143 V HA 0.571 4.692 4.120 0.001 0.000 0.307 143 V C 0.540 176.633 176.094 -0.001 0.000 1.061 143 V CA -0.841 61.455 62.300 -0.007 0.000 1.024 143 V CB 1.284 33.080 31.823 -0.046 0.000 1.049 143 V HN 0.107 nan 8.190 nan 0.000 0.471 144 T N 2.037 116.579 114.554 -0.020 0.000 2.925 144 T HA 0.787 5.138 4.350 0.001 0.000 0.285 144 T C -0.272 174.420 174.700 -0.014 0.000 1.021 144 T CA -0.480 61.620 62.100 -0.001 0.000 1.042 144 T CB 1.554 70.425 68.868 0.004 0.000 1.037 144 T HN 1.320 nan 8.240 nan 0.000 0.481 145 I N -0.872 119.713 120.570 0.024 0.000 2.740 145 I HA 0.920 5.091 4.170 0.001 0.000 0.303 145 I C -0.706 175.437 176.117 0.043 0.000 1.044 145 I CA -1.651 59.682 61.300 0.055 0.000 1.064 145 I CB 1.866 39.993 38.000 0.212 0.000 1.249 145 I HN 0.904 nan 8.210 nan 0.000 0.433 146 A N 4.524 127.381 122.820 0.062 0.000 2.365 146 A HA 0.864 5.185 4.320 0.001 0.000 0.318 146 A C -0.611 177.027 177.584 0.090 0.000 1.091 146 A CA -0.469 51.597 52.037 0.048 0.000 0.763 146 A CB 1.673 20.717 19.000 0.073 0.000 1.248 146 A HN 1.348 nan 8.150 nan 0.000 0.442 147 V N 0.043 119.965 119.914 0.014 0.000 2.962 147 V HA 0.614 4.735 4.120 0.001 0.000 0.313 147 V C -0.503 175.600 176.094 0.015 0.000 1.099 147 V CA -0.983 61.343 62.300 0.044 0.000 0.971 147 V CB 1.239 33.072 31.823 0.017 0.000 1.028 147 V HN 0.958 nan 8.190 nan 0.000 0.430 148 Q N 1.530 121.328 119.800 -0.003 0.000 2.395 148 Q HA 0.315 4.656 4.340 0.001 0.000 0.271 148 Q C -0.854 175.161 176.000 0.024 0.000 1.026 148 Q CA 0.720 56.485 55.803 -0.063 0.000 0.900 148 Q CB 0.504 29.116 28.738 -0.210 0.000 1.266 148 Q HN 0.886 nan 8.270 nan 0.000 0.430 149 D N 2.808 123.234 120.400 0.043 0.000 2.421 149 D HA 0.294 4.935 4.640 0.001 0.000 0.254 149 D C -2.605 173.726 176.300 0.052 0.000 1.238 149 D CA -2.055 52.024 54.000 0.132 0.000 0.919 149 D CB 1.194 42.152 40.800 0.263 0.000 1.152 149 D HN 0.142 nan 8.370 nan 0.000 0.552 150 P HA 0.356 nan 4.420 nan 0.000 0.278 150 P C -0.873 176.392 177.300 -0.058 0.000 1.258 150 P CA -0.444 62.664 63.100 0.014 0.000 0.811 150 P CB 1.380 33.024 31.700 -0.092 0.000 1.063 151 S N -0.793 114.939 115.700 0.054 0.000 2.615 151 S HA 0.283 4.754 4.470 0.001 0.000 0.269 151 S C -1.026 173.672 174.600 0.165 0.000 1.161 151 S CA -0.820 57.411 58.200 0.053 0.000 0.817 151 S CB 0.191 63.491 63.200 0.167 0.000 1.131 151 S HN 0.392 nan 8.310 nan 0.000 0.467 152 Y N 3.911 124.158 120.300 -0.089 0.000 2.916 152 Y HA 0.164 4.715 4.550 0.001 0.000 0.344 152 Y C -1.444 174.234 175.900 -0.371 0.000 1.282 152 Y CA -0.790 57.201 58.100 -0.181 0.000 1.604 152 Y CB 0.491 38.706 38.460 -0.408 0.000 1.207 152 Y HN 0.509 nan 8.280 nan 0.000 0.561 153 P HA -0.131 nan 4.420 nan 0.000 0.226 153 P C 0.986 178.062 177.300 -0.373 0.000 1.153 153 P CA 1.651 64.500 63.100 -0.419 0.000 0.777 153 P CB -0.044 31.369 31.700 -0.479 0.000 0.794 154 A N -0.531 121.899 122.820 -0.650 0.000 1.972 154 A HA -0.215 4.106 4.320 0.001 0.000 0.219 154 A C 1.992 179.416 177.584 -0.268 0.000 1.169 154 A CA 1.257 53.057 52.037 -0.395 0.000 0.635 154 A CB -1.634 17.160 19.000 -0.343 0.000 0.810 154 A HN 0.070 nan 8.150 nan 0.000 0.446 155 Y N -0.153 119.976 120.300 -0.285 0.000 2.097 155 Y HA -0.162 4.389 4.550 0.001 0.000 0.282 155 Y C 2.635 178.285 175.900 -0.417 0.000 1.152 155 Y CA 0.754 58.515 58.100 -0.564 0.000 1.136 155 Y CB -1.428 36.615 38.460 -0.696 0.000 0.975 155 Y HN 0.073 nan 8.280 nan 0.000 0.498 156 V N 0.523 120.363 119.914 -0.123 0.000 2.261 156 V HA -0.277 3.844 4.120 0.001 0.000 0.246 156 V C 1.997 177.983 176.094 -0.180 0.000 1.047 156 V CA 2.278 64.509 62.300 -0.115 0.000 1.015 156 V CB -0.687 31.142 31.823 0.010 0.000 0.642 156 V HN 0.293 nan 8.190 nan 0.000 0.446 157 D N 0.375 120.679 120.400 -0.161 0.000 2.123 157 D HA -0.142 4.498 4.640 0.001 0.000 0.196 157 D C 2.433 178.627 176.300 -0.178 0.000 0.992 157 D CA 1.786 55.678 54.000 -0.180 0.000 0.833 157 D CB -0.410 40.322 40.800 -0.113 0.000 0.954 157 D HN 0.594 nan 8.370 nan 0.000 0.455 158 S N -0.377 115.232 115.700 -0.153 0.000 2.382 158 S HA -0.168 4.303 4.470 0.001 0.000 0.228 158 S C 2.105 176.663 174.600 -0.070 0.000 1.027 158 S CA 1.560 59.698 58.200 -0.103 0.000 0.991 158 S CB -0.422 62.736 63.200 -0.070 0.000 0.823 158 S HN 0.131 nan 8.310 nan 0.000 0.469 159 S N 0.843 116.492 115.700 -0.086 0.000 2.356 159 S HA -0.070 4.401 4.470 0.001 0.000 0.223 159 S C 1.863 176.408 174.600 -0.092 0.000 1.032 159 S CA 1.400 59.572 58.200 -0.048 0.000 1.005 159 S CB -0.734 62.436 63.200 -0.051 0.000 0.867 159 S HN 0.459 nan 8.310 nan 0.000 0.449 160 V N 2.153 121.947 119.914 -0.200 0.000 2.295 160 V HA -0.164 3.956 4.120 0.001 0.000 0.246 160 V C 2.286 178.305 176.094 -0.125 0.000 1.049 160 V CA 2.017 64.173 62.300 -0.241 0.000 1.024 160 V CB -0.692 30.829 31.823 -0.504 0.000 0.648 160 V HN 0.510 nan 8.190 nan 0.000 0.447 161 I N -0.581 119.920 120.570 -0.114 0.000 2.194 161 I HA -0.291 3.880 4.170 0.001 0.000 0.246 161 I C 2.363 178.458 176.117 -0.035 0.000 1.093 161 I CA 1.494 62.752 61.300 -0.069 0.000 1.355 161 I CB -0.311 37.644 38.000 -0.074 0.000 1.046 161 I HN 0.280 nan 8.210 nan 0.000 0.413 162 M N -0.090 119.498 119.600 -0.021 0.000 2.619 162 M HA 0.080 4.560 4.480 0.001 0.000 0.251 162 M C 1.595 177.903 176.300 0.012 0.000 1.106 162 M CA 0.954 56.260 55.300 0.009 0.000 1.086 162 M CB -0.985 31.640 32.600 0.042 0.000 1.465 162 M HN 0.490 nan 8.290 nan 0.000 0.506 163 G N 0.434 109.234 108.800 0.000 0.000 2.141 163 G HA2 -0.272 3.688 3.960 0.001 0.000 0.231 163 G HA3 -0.272 3.688 3.960 0.001 0.000 0.231 163 G C 0.692 175.603 174.900 0.019 0.000 0.984 163 G CA 0.337 45.443 45.100 0.010 0.000 0.660 163 G HN 0.508 nan 8.290 nan 0.000 0.525 164 Q N 0.186 119.998 119.800 0.020 0.000 2.444 164 Q HA 0.198 4.539 4.340 0.001 0.000 0.206 164 Q C 1.483 177.504 176.000 0.035 0.000 0.948 164 Q CA 1.142 56.964 55.803 0.032 0.000 0.946 164 Q CB 0.330 29.095 28.738 0.046 0.000 1.027 164 Q HN 0.771 nan 8.270 nan 0.000 0.513 165 T N -4.017 110.558 114.554 0.034 0.000 2.910 165 T HA 0.694 5.044 4.350 0.001 0.000 0.287 165 T C 0.442 175.200 174.700 0.096 0.000 1.050 165 T CA -0.494 61.649 62.100 0.071 0.000 1.011 165 T CB 1.848 70.757 68.868 0.067 0.000 1.195 165 T HN 0.077 nan 8.240 nan 0.000 0.540 166 G N -0.119 108.764 108.800 0.139 0.000 2.543 166 G HA2 0.525 4.486 3.960 0.001 0.000 0.267 166 G HA3 0.525 4.486 3.960 0.001 0.000 0.267 166 G C -0.459 174.569 174.900 0.215 0.000 1.406 166 G CA -0.716 44.467 45.100 0.138 0.000 1.048 166 G HN 0.755 nan 8.290 nan 0.000 0.548 167 Q N -0.924 118.983 119.800 0.178 0.000 2.417 167 Q HA 0.174 4.515 4.340 0.001 0.000 0.241 167 Q C -0.735 175.406 176.000 0.234 0.000 1.008 167 Q CA -0.459 55.475 55.803 0.219 0.000 0.901 167 Q CB 1.311 30.127 28.738 0.129 0.000 1.259 167 Q HN 0.333 nan 8.270 nan 0.000 0.489 168 F N 2.523 122.481 119.950 0.013 0.000 2.538 168 F HA 0.007 4.535 4.527 0.001 0.000 0.371 168 F C 0.560 176.264 175.800 -0.159 0.000 1.087 168 F CA -0.058 57.766 58.000 -0.294 0.000 1.250 168 F CB 0.413 39.115 39.000 -0.497 0.000 1.110 168 F HN 0.334 nan 8.300 nan 0.000 0.570 169 N N 3.809 122.110 118.700 -0.665 0.000 2.457 169 N HA 0.067 4.808 4.740 0.001 0.000 0.250 169 N C 0.679 175.813 175.510 -0.628 0.000 0.982 169 N CA 0.186 52.965 53.050 -0.451 0.000 0.941 169 N CB 1.359 39.654 38.487 -0.321 0.000 1.120 169 N HN 0.777 nan 8.380 nan 0.000 0.505 170 T N 0.029 114.413 114.554 -0.282 0.000 3.055 170 T HA -0.026 4.324 4.350 0.001 0.000 0.265 170 T C 0.818 175.431 174.700 -0.145 0.000 1.111 170 T CA 0.695 62.707 62.100 -0.148 0.000 1.118 170 T CB 0.115 69.006 68.868 0.039 0.000 0.909 170 T HN 0.295 nan 8.240 nan 0.000 0.501 171 D N 1.927 122.236 120.400 -0.151 0.000 2.117 171 D HA -0.065 4.576 4.640 0.001 0.000 0.197 171 D C 2.156 178.371 176.300 -0.141 0.000 0.987 171 D CA 1.635 55.567 54.000 -0.114 0.000 0.829 171 D CB -0.129 40.614 40.800 -0.094 0.000 0.961 171 D HN 0.587 nan 8.370 nan 0.000 0.460 172 V N -3.154 116.627 119.914 -0.222 0.000 3.528 172 V HA 0.186 4.307 4.120 0.001 0.000 0.294 172 V C 0.205 176.104 176.094 -0.325 0.000 1.404 172 V CA -0.279 61.881 62.300 -0.233 0.000 1.065 172 V CB 0.283 31.973 31.823 -0.221 0.000 0.904 172 V HN -0.072 nan 8.190 nan 0.000 0.435 173 Q N 0.579 120.117 119.800 -0.436 0.000 2.468 173 Q HA -0.195 4.146 4.340 0.001 0.000 0.289 173 Q C -0.260 175.333 176.000 -0.678 0.000 1.299 173 Q CA 1.227 56.739 55.803 -0.485 0.000 0.838 173 Q CB -1.572 27.123 28.738 -0.072 0.000 1.195 173 Q HN 0.872 nan 8.270 nan 0.000 0.456 174 K N -0.150 119.655 120.400 -0.992 0.000 2.464 174 K HA 0.478 4.798 4.320 0.001 0.000 0.253 174 K C -0.814 175.506 176.600 -0.466 0.000 0.933 174 K CA -0.736 55.166 56.287 -0.641 0.000 0.801 174 K CB 1.254 33.378 32.500 -0.626 0.000 1.271 174 K HN -0.067 nan 8.250 nan 0.000 0.430 175 Y N 0.459 120.888 120.300 0.215 0.000 2.359 175 Y HA 0.160 4.711 4.550 0.001 0.000 0.330 175 Y C 1.413 177.419 175.900 0.177 0.000 1.143 175 Y CA 0.223 58.467 58.100 0.239 0.000 1.318 175 Y CB 0.707 39.351 38.460 0.307 0.000 1.234 175 Y HN 0.705 nan 8.280 nan 0.000 0.522 176 G N 1.963 110.909 108.800 0.243 0.000 2.484 176 G HA2 0.093 4.054 3.960 0.001 0.000 0.235 176 G HA3 0.093 4.054 3.960 0.001 0.000 0.235 176 G C 0.410 175.414 174.900 0.173 0.000 1.282 176 G CA 0.155 45.350 45.100 0.158 0.000 0.857 176 G HN 0.943 nan 8.290 nan 0.000 0.571 177 N N -1.480 117.300 118.700 0.133 0.000 2.965 177 N HA -0.196 4.545 4.740 0.001 0.000 0.232 177 N C 0.046 175.616 175.510 0.100 0.000 0.913 177 N CA 1.104 54.215 53.050 0.102 0.000 0.981 177 N CB -1.428 37.108 38.487 0.083 0.000 1.077 177 N HN 0.554 nan 8.380 nan 0.000 0.589 178 I N 0.981 121.634 120.570 0.138 0.000 2.353 178 I HA 0.185 4.356 4.170 0.001 0.000 0.293 178 I C 0.557 176.718 176.117 0.073 0.000 0.992 178 I CA -0.650 60.673 61.300 0.038 0.000 1.268 178 I CB 1.448 39.380 38.000 -0.113 0.000 1.387 178 I HN 0.068 nan 8.210 nan 0.000 0.478 179 E N 6.074 126.285 120.200 0.018 0.000 1.996 179 E HA 0.174 4.525 4.350 0.001 0.000 0.280 179 E C -1.567 175.061 176.600 0.045 0.000 1.092 179 E CA -0.202 56.246 56.400 0.080 0.000 0.862 179 E CB 0.160 29.904 29.700 0.073 0.000 1.066 179 E HN 0.204 nan 8.360 nan 0.000 0.396 180 Y N 4.342 124.674 120.300 0.054 0.000 2.383 180 Y HA 0.233 4.783 4.550 0.001 0.000 0.344 180 Y C 0.351 176.260 175.900 0.014 0.000 0.986 180 Y CA -0.396 57.732 58.100 0.047 0.000 1.175 180 Y CB 0.841 39.329 38.460 0.047 0.000 1.152 180 Y HN 0.384 nan 8.280 nan 0.000 0.511 181 M N 4.875 124.540 119.600 0.109 0.000 2.111 181 M HA 0.297 4.778 4.480 0.001 0.000 0.351 181 M C 0.036 176.335 176.300 -0.001 0.000 1.214 181 M CA -0.168 55.139 55.300 0.012 0.000 1.120 181 M CB 0.567 33.131 32.600 -0.060 0.000 1.443 181 M HN 0.544 nan 8.290 nan 0.000 0.429 182 R N 1.852 122.354 120.500 0.003 0.000 2.489 182 R HA 0.256 4.597 4.340 0.001 0.000 0.287 182 R C -1.284 174.982 176.300 -0.056 0.000 1.053 182 R CA 0.136 56.233 56.100 -0.004 0.000 1.036 182 R CB 0.467 30.768 30.300 0.001 0.000 0.966 182 R HN 0.739 nan 8.270 nan 0.000 0.432 183 C N 3.798 123.067 119.300 -0.053 0.000 2.322 183 C HA 0.536 4.997 4.460 0.001 0.000 0.324 183 C C 0.043 174.951 174.990 -0.136 0.000 1.249 183 C CA -0.587 58.389 59.018 -0.071 0.000 1.453 183 C CB 0.742 28.473 27.740 -0.015 0.000 2.145 183 C HN 0.909 nan 8.230 nan 0.000 0.466 184 T N 0.415 114.716 114.554 -0.420 0.000 2.865 184 T HA 0.517 4.868 4.350 0.001 0.000 0.294 184 T C -2.500 171.408 174.700 -1.321 0.000 1.119 184 T CA -1.507 60.212 62.100 -0.636 0.000 1.007 184 T CB 1.853 70.550 68.868 -0.286 0.000 1.225 184 T HN 0.130 nan 8.240 nan 0.000 0.515 185 P HA -0.040 nan 4.420 nan 0.000 0.216 185 P C 0.978 177.994 177.300 -0.473 0.000 1.150 185 P CA 1.095 63.605 63.100 -0.983 0.000 0.837 185 P CB 0.056 31.475 31.700 -0.467 0.000 0.786 186 E N -0.773 119.238 120.200 -0.315 0.000 2.347 186 E HA -0.095 4.256 4.350 0.001 0.000 0.196 186 E C 0.980 177.495 176.600 -0.141 0.000 1.008 186 E CA 0.787 57.093 56.400 -0.156 0.000 0.852 186 E CB -0.813 28.830 29.700 -0.094 0.000 0.783 186 E HN 0.453 nan 8.360 nan 0.000 0.505 187 N N -1.194 117.382 118.700 -0.207 0.000 2.234 187 N HA 0.139 4.880 4.740 0.001 0.000 0.227 187 N C 0.706 176.168 175.510 -0.081 0.000 1.151 187 N CA 0.364 53.347 53.050 -0.110 0.000 0.865 187 N CB 0.572 39.016 38.487 -0.073 0.000 1.066 187 N HN 0.027 nan 8.380 nan 0.000 0.515 188 G N 0.237 108.932 108.800 -0.175 0.000 2.198 188 G HA2 -0.325 3.636 3.960 0.001 0.000 0.260 188 G HA3 -0.325 3.636 3.960 0.001 0.000 0.260 188 G C 0.073 175.036 174.900 0.104 0.000 1.025 188 G CA 0.008 45.090 45.100 -0.029 0.000 0.769 188 G HN 0.357 nan 8.290 nan 0.000 0.507 189 F N -3.309 116.630 119.950 -0.019 0.000 3.084 189 F HA -0.172 4.355 4.527 0.000 0.000 0.286 189 F C 0.593 176.430 175.800 0.062 0.000 0.855 189 F CA 1.395 59.362 58.000 -0.055 0.000 1.091 189 F CB -1.991 36.930 39.000 -0.132 0.000 1.177 189 F HN 0.579 nan 8.300 nan 0.000 0.542 190 F N 1.671 121.649 119.950 0.046 0.000 2.540 190 F HA 0.702 5.230 4.527 0.001 0.000 0.317 190 F C -2.495 173.321 175.800 0.027 0.000 1.104 190 F CA -3.019 55.031 58.000 0.084 0.000 0.913 190 F CB 1.537 40.598 39.000 0.101 0.000 1.170 190 F HN -0.353 nan 8.300 nan 0.000 0.450 191 P HA 0.024 nan 4.420 nan 0.000 0.269 191 P C -1.083 176.047 177.300 -0.284 0.000 1.215 191 P CA 0.049 62.905 63.100 -0.408 0.000 0.780 191 P CB 0.525 31.931 31.700 -0.490 0.000 0.898 192 D N 2.348 122.660 120.400 -0.145 0.000 2.435 192 D HA 0.057 4.698 4.640 0.001 0.000 0.230 192 D C 1.085 177.305 176.300 -0.133 0.000 1.215 192 D CA 0.084 54.039 54.000 -0.075 0.000 0.947 192 D CB -0.174 40.606 40.800 -0.034 0.000 1.048 192 D HN 0.219 nan 8.370 nan 0.000 0.512 193 L N 2.539 123.650 121.223 -0.188 0.000 2.131 193 L HA -0.188 4.153 4.340 0.001 0.000 0.210 193 L C 2.465 179.267 176.870 -0.112 0.000 1.092 193 L CA 1.177 55.805 54.840 -0.354 0.000 0.759 193 L CB -0.445 41.329 42.059 -0.475 0.000 0.903 193 L HN 0.401 nan 8.230 nan 0.000 0.435 194 S N -1.119 114.577 115.700 -0.006 0.000 2.440 194 S HA -0.177 4.293 4.470 0.001 0.000 0.238 194 S C 1.786 176.418 174.600 0.053 0.000 1.010 194 S CA 1.498 59.732 58.200 0.057 0.000 0.972 194 S CB -0.674 62.554 63.200 0.046 0.000 0.774 194 S HN 0.590 nan 8.310 nan 0.000 0.501 195 T N -1.279 113.285 114.554 0.016 0.000 3.069 195 T HA 0.415 4.765 4.350 0.001 0.000 0.252 195 T C 0.185 174.905 174.700 0.033 0.000 1.053 195 T CA -0.343 61.770 62.100 0.022 0.000 0.964 195 T CB -0.040 68.829 68.868 0.002 0.000 1.005 195 T HN 0.142 nan 8.240 nan 0.000 0.532 196 V N 2.125 122.063 119.914 0.041 0.000 2.407 196 V HA 0.679 4.800 4.120 0.001 0.000 0.278 196 V C 1.185 177.408 176.094 0.214 0.000 1.037 196 V CA -0.886 61.459 62.300 0.075 0.000 0.900 196 V CB 0.955 32.734 31.823 -0.073 0.000 0.983 196 V HN 0.565 nan 8.190 nan 0.000 0.459 197 G N 3.780 112.672 108.800 0.154 0.000 2.569 197 G HA2 0.281 4.242 3.960 0.001 0.000 0.249 197 G HA3 0.281 4.242 3.960 0.001 0.000 0.249 197 G C 0.023 175.008 174.900 0.142 0.000 1.216 197 G CA -0.463 44.715 45.100 0.130 0.000 0.845 197 G HN 0.612 nan 8.290 nan 0.000 0.568 198 R N 0.052 120.585 120.500 0.056 0.000 2.537 198 R HA 0.258 4.599 4.340 0.001 0.000 0.280 198 R C 0.200 176.500 176.300 -0.000 0.000 1.058 198 R CA 0.450 56.538 56.100 -0.021 0.000 1.057 198 R CB 0.228 30.477 30.300 -0.085 0.000 0.973 198 R HN 0.708 nan 8.270 nan 0.000 0.438 199 T N -0.862 113.684 114.554 -0.013 0.000 2.864 199 T HA 0.260 4.611 4.350 0.001 0.000 0.289 199 T C 0.438 175.097 174.700 -0.069 0.000 1.082 199 T CA -0.938 61.150 62.100 -0.021 0.000 1.009 199 T CB 1.540 70.410 68.868 0.005 0.000 1.234 199 T HN 0.415 nan 8.240 nan 0.000 0.526 200 D N -0.016 120.332 120.400 -0.087 0.000 2.110 200 D HA 0.097 4.738 4.640 0.001 0.000 0.202 200 D C 0.719 176.887 176.300 -0.220 0.000 0.975 200 D CA 1.134 55.053 54.000 -0.136 0.000 0.839 200 D CB 0.161 40.879 40.800 -0.137 0.000 0.996 200 D HN 0.424 nan 8.370 nan 0.000 0.464 201 I N 1.129 121.540 120.570 -0.266 0.000 2.493 201 I HA 0.356 4.527 4.170 0.001 0.000 0.298 201 I C 0.040 176.000 176.117 -0.262 0.000 0.998 201 I CA -0.705 60.349 61.300 -0.410 0.000 1.137 201 I CB 1.844 39.448 38.000 -0.660 0.000 1.310 201 I HN -0.174 nan 8.210 nan 0.000 0.445 202 I N 5.098 125.497 120.570 -0.285 0.000 2.420 202 I HA 0.289 4.460 4.170 0.001 0.000 0.282 202 I C -0.776 175.210 176.117 -0.218 0.000 1.019 202 I CA -0.374 60.855 61.300 -0.117 0.000 1.130 202 I CB 0.969 38.989 38.000 0.033 0.000 1.262 202 I HN 0.230 nan 8.210 nan 0.000 0.454 203 F N 6.291 126.173 119.950 -0.113 0.000 2.472 203 F HA 0.324 4.851 4.527 0.001 0.000 0.364 203 F C -0.149 175.555 175.800 -0.160 0.000 1.090 203 F CA 0.024 57.852 58.000 -0.288 0.000 1.188 203 F CB 0.452 39.046 39.000 -0.677 0.000 1.105 203 F HN 0.289 nan 8.300 nan 0.000 0.536 204 F N 4.429 124.312 119.950 -0.111 0.000 2.579 204 F HA 0.462 4.989 4.527 0.001 0.000 0.325 204 F C -1.038 174.667 175.800 -0.159 0.000 1.162 204 F CA -1.152 56.815 58.000 -0.055 0.000 0.946 204 F CB 0.971 40.000 39.000 0.048 0.000 1.211 204 F HN 0.470 nan 8.300 nan 0.000 0.447 205 C N 5.042 124.097 119.300 -0.408 0.000 2.298 205 C HA 0.853 5.314 4.460 0.001 0.000 0.323 205 C C -0.713 174.073 174.990 -0.340 0.000 1.284 205 C CA -0.111 58.733 59.018 -0.290 0.000 1.577 205 C CB -0.026 27.678 27.740 -0.061 0.000 2.249 205 C HN 0.823 nan 8.230 nan 0.000 0.497 206 S N 6.693 122.222 115.700 -0.286 0.000 2.649 206 S HA 0.584 5.054 4.470 0.001 0.000 0.274 206 S C -3.030 171.564 174.600 -0.010 0.000 1.176 206 S CA -0.640 57.520 58.200 -0.067 0.000 0.988 206 S CB 1.607 64.940 63.200 0.222 0.000 1.071 206 S HN 0.659 nan 8.310 nan 0.000 0.478 207 P HA 0.056 nan 4.420 nan 0.000 0.264 207 P C -0.499 176.775 177.300 -0.043 0.000 1.183 207 P CA -0.014 63.090 63.100 0.008 0.000 0.763 207 P CB 0.290 31.989 31.700 -0.001 0.000 0.807 208 N N 3.331 121.949 118.700 -0.137 0.000 2.513 208 N HA -0.022 4.719 4.740 0.001 0.000 0.268 208 N C -0.421 174.962 175.510 -0.212 0.000 1.180 208 N CA 0.031 52.949 53.050 -0.220 0.000 0.948 208 N CB 0.176 38.463 38.487 -0.333 0.000 1.083 208 N HN 0.267 nan 8.380 nan 0.000 0.455 209 N N 3.925 122.467 118.700 -0.264 0.000 2.425 209 N HA 0.313 5.053 4.740 0.001 0.000 0.268 209 N C -2.075 173.062 175.510 -0.623 0.000 0.991 209 N CA -2.126 50.595 53.050 -0.549 0.000 0.931 209 N CB 1.527 39.782 38.487 -0.388 0.000 1.130 209 N HN 0.411 nan 8.380 nan 0.000 0.493 210 P HA 0.100 nan 4.420 nan 0.000 0.267 210 P C 0.704 177.242 177.300 -1.270 0.000 1.289 210 P CA 0.376 62.588 63.100 -1.479 0.000 0.866 210 P CB 0.219 30.590 31.700 -2.216 0.000 1.309 211 T N -4.507 109.278 114.554 -1.281 0.000 3.055 211 T HA 0.183 4.534 4.350 0.001 0.000 0.265 211 T C 1.734 176.031 174.700 -0.672 0.000 1.111 211 T CA 1.133 62.378 62.100 -1.426 0.000 1.118 211 T CB -1.189 66.840 68.868 -1.398 0.000 0.909 211 T HN 0.185 nan 8.240 nan 0.000 0.501 212 G N 1.432 110.036 108.800 -0.328 0.000 2.184 212 G HA2 -0.129 3.832 3.960 0.001 0.000 0.264 212 G HA3 -0.129 3.832 3.960 0.001 0.000 0.264 212 G C 0.333 175.052 174.900 -0.301 0.000 0.975 212 G CA 0.067 44.962 45.100 -0.341 0.000 0.642 212 G HN 1.300 nan 8.290 nan 0.000 0.536 213 A N 0.128 122.757 122.820 -0.319 0.000 2.450 213 A HA 0.756 5.077 4.320 0.001 0.000 0.255 213 A C 0.714 178.265 177.584 -0.055 0.000 1.096 213 A CA 1.067 53.004 52.037 -0.166 0.000 0.778 213 A CB 0.547 19.478 19.000 -0.115 0.000 1.031 213 A HN 2.053 nan 8.150 nan 0.000 0.494 214 A N 2.576 125.402 122.820 0.010 0.000 2.288 214 A HA 0.678 4.999 4.320 0.001 0.000 0.320 214 A C 0.584 178.244 177.584 0.126 0.000 1.217 214 A CA 0.061 52.144 52.037 0.077 0.000 0.840 214 A CB 0.368 19.406 19.000 0.064 0.000 1.179 214 A HN 2.055 nan 8.150 nan 0.000 0.504 215 A N 2.579 125.530 122.820 0.219 0.000 2.462 215 A HA 0.526 4.847 4.320 0.001 0.000 0.243 215 A C 1.053 178.670 177.584 0.055 0.000 1.076 215 A CA 0.516 52.660 52.037 0.178 0.000 0.773 215 A CB -0.354 18.856 19.000 0.351 0.000 1.010 215 A HN 1.522 nan 8.150 nan 0.000 0.493 216 T N -0.122 114.398 114.554 -0.056 0.000 2.788 216 T HA 0.248 4.599 4.350 0.001 0.000 0.287 216 T C 1.250 175.900 174.700 -0.084 0.000 1.007 216 T CA 0.038 62.101 62.100 -0.061 0.000 1.005 216 T CB 0.609 69.425 68.868 -0.086 0.000 1.012 216 T HN 0.712 nan 8.240 nan 0.000 0.530 217 R N 0.223 120.689 120.500 -0.057 0.000 2.091 217 R HA -0.145 4.196 4.340 0.001 0.000 0.238 217 R C 2.041 178.285 176.300 -0.094 0.000 1.136 217 R CA 1.867 57.930 56.100 -0.062 0.000 0.959 217 R CB -0.347 29.932 30.300 -0.036 0.000 0.856 217 R HN 0.762 nan 8.270 nan 0.000 0.437 218 E N 0.474 120.610 120.200 -0.107 0.000 2.077 218 E HA -0.196 4.154 4.350 0.001 0.000 0.193 218 E C 2.047 178.525 176.600 -0.203 0.000 0.989 218 E CA 1.439 57.765 56.400 -0.123 0.000 0.800 218 E CB -0.144 29.493 29.700 -0.106 0.000 0.746 218 E HN 0.475 nan 8.360 nan 0.000 0.452 219 Q N -0.060 119.535 119.800 -0.343 0.000 2.079 219 Q HA -0.029 4.312 4.340 0.001 0.000 0.200 219 Q C 2.258 178.018 176.000 -0.399 0.000 0.974 219 Q CA 0.937 56.325 55.803 -0.692 0.000 0.840 219 Q CB -0.137 27.847 28.738 -1.256 0.000 0.898 219 Q HN 0.274 nan 8.270 nan 0.000 0.430 220 L N 0.099 121.174 121.223 -0.247 0.000 2.141 220 L HA -0.160 4.181 4.340 0.001 0.000 0.209 220 L C 2.312 179.103 176.870 -0.132 0.000 1.094 220 L CA 1.013 55.748 54.840 -0.175 0.000 0.763 220 L CB -0.586 41.385 42.059 -0.147 0.000 0.908 220 L HN 0.293 nan 8.230 nan 0.000 0.437 221 T N -0.760 113.729 114.554 -0.109 0.000 2.708 221 T HA -0.236 4.115 4.350 0.001 0.000 0.266 221 T C 1.887 176.569 174.700 -0.030 0.000 1.037 221 T CA 1.330 63.391 62.100 -0.065 0.000 1.146 221 T CB -0.168 68.667 68.868 -0.055 0.000 0.865 221 T HN 0.395 nan 8.240 nan 0.000 0.435 222 Q N 0.127 119.911 119.800 -0.026 0.000 2.096 222 Q HA -0.089 4.252 4.340 0.001 0.000 0.204 222 Q C 2.356 178.413 176.000 0.095 0.000 0.982 222 Q CA 1.102 56.932 55.803 0.047 0.000 0.850 222 Q CB -0.373 28.410 28.738 0.075 0.000 0.901 222 Q HN 0.322 nan 8.270 nan 0.000 0.422 223 L N 0.138 121.398 121.223 0.060 0.000 2.017 223 L HA -0.161 4.179 4.340 0.001 0.000 0.208 223 L C 2.155 179.052 176.870 0.046 0.000 1.073 223 L CA 1.435 56.287 54.840 0.019 0.000 0.745 223 L CB -0.464 41.485 42.059 -0.183 0.000 0.894 223 L HN -0.013 nan 8.230 nan 0.000 0.432 224 V N -0.304 119.600 119.914 -0.017 0.000 2.343 224 V HA -0.297 3.824 4.120 0.001 0.000 0.247 224 V C 2.479 178.588 176.094 0.025 0.000 1.051 224 V CA 2.041 64.331 62.300 -0.016 0.000 1.036 224 V CB -0.674 31.118 31.823 -0.052 0.000 0.654 224 V HN 0.506 nan 8.190 nan 0.000 0.451 225 E N -0.635 119.593 120.200 0.046 0.000 2.110 225 E HA -0.245 4.106 4.350 0.001 0.000 0.193 225 E C 2.006 178.659 176.600 0.090 0.000 0.988 225 E CA 1.610 58.043 56.400 0.055 0.000 0.804 225 E CB -0.242 29.491 29.700 0.055 0.000 0.745 225 E HN 0.646 nan 8.360 nan 0.000 0.458 226 F N 1.376 121.312 119.950 -0.023 0.000 2.113 226 F HA -0.156 4.372 4.527 0.002 0.000 0.297 226 F C 2.213 177.993 175.800 -0.034 0.000 1.103 226 F CA 1.487 59.475 58.000 -0.021 0.000 1.248 226 F CB -0.334 38.656 39.000 -0.016 0.000 0.999 226 F HN -0.051 nan 8.300 nan 0.000 0.475 227 A N 0.109 122.951 122.820 0.038 0.000 1.902 227 A HA -0.229 4.092 4.320 0.001 0.000 0.217 227 A C 2.279 179.790 177.584 -0.122 0.000 1.181 227 A CA 1.901 53.888 52.037 -0.085 0.000 0.623 227 A CB -0.863 18.131 19.000 -0.009 0.000 0.818 227 A HN 0.480 nan 8.150 nan 0.000 0.443 228 K N 0.325 120.682 120.400 -0.072 0.000 2.026 228 K HA -0.226 4.095 4.320 0.001 0.000 0.208 228 K C 2.137 178.682 176.600 -0.092 0.000 1.048 228 K CA 1.956 58.204 56.287 -0.065 0.000 0.929 228 K CB -0.174 32.306 32.500 -0.034 0.000 0.713 228 K HN 0.609 nan 8.250 nan 0.000 0.439 229 K N -0.348 119.983 120.400 -0.114 0.000 2.097 229 K HA -0.065 4.255 4.320 0.001 0.000 0.205 229 K C 1.390 177.883 176.600 -0.179 0.000 1.050 229 K CA 1.757 57.969 56.287 -0.125 0.000 0.938 229 K CB -0.058 32.380 32.500 -0.104 0.000 0.718 229 K HN 0.005 nan 8.250 nan 0.000 0.442 230 N N 0.516 119.041 118.700 -0.292 0.000 2.467 230 N HA 0.061 4.802 4.740 0.001 0.000 0.184 230 N C 0.319 175.714 175.510 -0.191 0.000 1.106 230 N CA 1.015 53.883 53.050 -0.304 0.000 0.892 230 N CB 0.581 38.749 38.487 -0.532 0.000 0.969 230 N HN 0.535 nan 8.380 nan 0.000 0.454 231 G N 0.340 109.050 108.800 -0.149 0.000 2.295 231 G HA2 -0.261 3.700 3.960 0.001 0.000 0.287 231 G HA3 -0.261 3.700 3.960 0.001 0.000 0.287 231 G C -0.249 174.591 174.900 -0.100 0.000 1.055 231 G CA 0.485 45.528 45.100 -0.095 0.000 0.922 231 G HN 0.292 nan 8.290 nan 0.000 0.503 232 S N -1.014 114.608 115.700 -0.129 0.000 2.690 232 S HA 0.749 5.220 4.470 0.001 0.000 0.291 232 S C 0.490 175.021 174.600 -0.116 0.000 1.138 232 S CA -0.596 57.527 58.200 -0.127 0.000 1.013 232 S CB 1.626 64.746 63.200 -0.134 0.000 1.053 232 S HN 0.386 nan 8.310 nan 0.000 0.539 233 I N 1.874 122.348 120.570 -0.160 0.000 2.354 233 I HA 0.364 4.535 4.170 0.001 0.000 0.292 233 I C -0.670 175.331 176.117 -0.192 0.000 0.989 233 I CA -0.387 60.815 61.300 -0.163 0.000 1.188 233 I CB 0.944 38.830 38.000 -0.191 0.000 1.342 233 I HN 0.422 nan 8.210 nan 0.000 0.457 234 I N 6.710 127.203 120.570 -0.127 0.000 2.365 234 I HA 0.204 4.375 4.170 0.001 0.000 0.291 234 I C -0.283 175.758 176.117 -0.127 0.000 1.004 234 I CA -0.553 60.677 61.300 -0.117 0.000 1.311 234 I CB 1.400 39.364 38.000 -0.060 0.000 1.401 234 I HN 0.204 nan 8.210 nan 0.000 0.491 235 V N 7.446 127.233 119.914 -0.212 0.000 2.294 235 V HA 0.153 4.274 4.120 0.001 0.000 0.272 235 V C -0.667 175.419 176.094 -0.013 0.000 1.027 235 V CA -0.600 61.599 62.300 -0.168 0.000 0.823 235 V CB 0.572 32.152 31.823 -0.405 0.000 1.030 235 V HN 0.435 nan 8.190 nan 0.000 0.457 236 Y N 3.887 124.134 120.300 -0.088 0.000 2.367 236 Y HA 0.435 4.986 4.550 0.001 0.000 0.342 236 Y C 0.205 176.095 175.900 -0.016 0.000 0.979 236 Y CA -0.691 57.395 58.100 -0.024 0.000 1.161 236 Y CB 1.034 39.434 38.460 -0.101 0.000 1.155 236 Y HN 0.624 nan 8.280 nan 0.000 0.503 237 D N 3.682 123.898 120.400 -0.306 0.000 2.412 237 D HA 0.108 4.749 4.640 0.001 0.000 0.224 237 D C -0.038 176.052 176.300 -0.350 0.000 1.093 237 D CA -0.088 53.776 54.000 -0.227 0.000 0.850 237 D CB 0.864 41.631 40.800 -0.054 0.000 1.046 237 D HN 0.574 nan 8.370 nan 0.000 0.507 238 S N 2.047 117.596 115.700 -0.251 0.000 2.574 238 S HA 0.269 4.740 4.470 0.001 0.000 0.242 238 S C 1.587 176.092 174.600 -0.159 0.000 0.982 238 S CA -0.061 58.053 58.200 -0.144 0.000 0.977 238 S CB 0.582 63.824 63.200 0.071 0.000 0.814 238 S HN 0.359 nan 8.310 nan 0.000 0.464 239 A N 0.662 123.294 122.820 -0.314 0.000 2.131 239 A HA 0.028 4.349 4.320 0.001 0.000 0.220 239 A C 1.109 178.310 177.584 -0.638 0.000 1.158 239 A CA 1.006 52.698 52.037 -0.576 0.000 0.665 239 A CB -0.735 17.844 19.000 -0.702 0.000 0.795 239 A HN 0.713 nan 8.150 nan 0.000 0.460 240 Y N -1.883 118.429 120.300 0.020 0.000 2.612 240 Y HA 0.453 5.004 4.550 0.002 0.000 0.250 240 Y C 2.130 178.250 175.900 0.367 0.000 1.175 240 Y CA -0.286 57.953 58.100 0.232 0.000 1.205 240 Y CB -0.219 38.260 38.460 0.031 0.000 1.201 240 Y HN 0.250 nan 8.280 nan 0.000 0.532 241 A N 0.205 123.248 122.820 0.372 0.000 1.978 241 A HA -0.200 4.121 4.320 0.001 0.000 0.220 241 A C 2.025 179.740 177.584 0.218 0.000 1.170 241 A CA 1.500 53.697 52.037 0.267 0.000 0.636 241 A CB -0.494 18.627 19.000 0.200 0.000 0.810 241 A HN 0.462 nan 8.150 nan 0.000 0.448 242 M N -1.747 117.948 119.600 0.159 0.000 2.630 242 M HA -0.044 4.437 4.480 0.001 0.000 0.254 242 M C 0.866 177.099 176.300 -0.110 0.000 1.092 242 M CA 0.773 55.979 55.300 -0.157 0.000 1.087 242 M CB -0.156 31.974 32.600 -0.782 0.000 1.453 242 M HN 0.552 nan 8.290 nan 0.000 0.509 243 Y N -0.695 119.682 120.300 0.129 0.000 2.490 243 Y HA 0.118 4.669 4.550 0.001 0.000 0.281 243 Y C 0.883 176.806 175.900 0.038 0.000 1.174 243 Y CA -0.218 57.940 58.100 0.095 0.000 1.295 243 Y CB -0.166 38.363 38.460 0.114 0.000 1.062 243 Y HN 0.147 nan 8.280 nan 0.000 0.522 244 M N -0.272 119.420 119.600 0.154 0.000 2.284 244 M HA -0.074 4.407 4.480 0.001 0.000 0.351 244 M C 1.044 177.382 176.300 0.063 0.000 1.443 244 M CA 0.755 56.114 55.300 0.099 0.000 1.031 244 M CB 0.558 33.214 32.600 0.093 0.000 1.893 244 M HN 0.007 nan 8.290 nan 0.000 0.456 245 S N 1.455 117.185 115.700 0.049 0.000 2.641 245 S HA 0.158 4.629 4.470 0.001 0.000 0.239 245 S C -0.097 174.522 174.600 0.031 0.000 1.081 245 S CA -0.258 57.963 58.200 0.035 0.000 0.904 245 S CB 0.235 63.450 63.200 0.025 0.000 0.803 245 S HN 0.734 nan 8.310 nan 0.000 0.510 246 D N 2.519 122.937 120.400 0.030 0.000 2.378 246 D HA 0.089 4.730 4.640 0.001 0.000 0.238 246 D C -0.314 176.005 176.300 0.032 0.000 1.180 246 D CA 0.241 54.258 54.000 0.028 0.000 0.895 246 D CB 0.341 41.157 40.800 0.027 0.000 1.192 246 D HN 0.071 nan 8.370 nan 0.000 0.438 247 D N 1.068 121.484 120.400 0.026 0.000 2.551 247 D HA 0.064 4.704 4.640 0.001 0.000 0.223 247 D C -0.878 175.438 176.300 0.027 0.000 1.144 247 D CA -0.130 53.885 54.000 0.026 0.000 1.025 247 D CB -0.816 39.995 40.800 0.018 0.000 1.085 247 D HN 0.218 nan 8.370 nan 0.000 0.506 248 N N 1.941 120.665 118.700 0.039 0.000 2.292 248 N HA 0.464 5.205 4.740 0.001 0.000 0.303 248 N C -2.577 172.969 175.510 0.059 0.000 1.140 248 N CA -1.852 51.225 53.050 0.044 0.000 0.788 248 N CB 1.662 40.184 38.487 0.058 0.000 1.361 248 N HN 0.070 nan 8.380 nan 0.000 0.489 249 P HA 0.059 nan 4.420 nan 0.000 0.266 249 P C -0.124 177.248 177.300 0.119 0.000 1.195 249 P CA 0.177 63.316 63.100 0.066 0.000 0.768 249 P CB 0.813 32.529 31.700 0.028 0.000 0.838 250 R N 0.214 120.790 120.500 0.127 0.000 2.237 250 R HA 0.175 4.516 4.340 0.001 0.000 0.195 250 R C 0.602 177.047 176.300 0.242 0.000 0.956 250 R CA 0.383 56.590 56.100 0.178 0.000 1.029 250 R CB 0.367 30.751 30.300 0.139 0.000 0.972 250 R HN 0.386 nan 8.270 nan 0.000 0.493 251 S N -0.091 115.710 115.700 0.167 0.000 2.521 251 S HA 0.203 4.674 4.470 0.001 0.000 0.295 251 S C 0.609 175.076 174.600 -0.222 0.000 1.098 251 S CA -0.678 57.600 58.200 0.131 0.000 0.999 251 S CB 1.530 64.935 63.200 0.342 0.000 1.034 251 S HN 0.096 nan 8.310 nan 0.000 0.483 252 I N 4.246 124.342 120.570 -0.790 0.000 2.399 252 I HA -0.037 4.134 4.170 0.001 0.000 0.254 252 I C 0.976 176.787 176.117 -0.510 0.000 1.146 252 I CA 1.629 62.348 61.300 -0.967 0.000 1.412 252 I CB -0.383 36.813 38.000 -1.340 0.000 1.076 252 I HN 0.753 nan 8.210 nan 0.000 0.432 253 F N 0.679 120.588 119.950 -0.069 0.000 2.699 253 F HA -0.024 4.504 4.527 0.002 0.000 0.298 253 F C 2.193 177.999 175.800 0.009 0.000 1.154 253 F CA 0.555 58.552 58.000 -0.007 0.000 1.457 253 F CB -1.047 37.988 39.000 0.058 0.000 1.106 253 F HN 0.207 nan 8.300 nan 0.000 0.585 254 E N 0.054 120.317 120.200 0.104 0.000 2.418 254 E HA -0.064 4.287 4.350 0.001 0.000 0.197 254 E C 0.313 176.925 176.600 0.020 0.000 1.026 254 E CA 0.329 56.769 56.400 0.067 0.000 0.862 254 E CB 0.140 29.866 29.700 0.043 0.000 0.799 254 E HN 0.164 nan 8.360 nan 0.000 0.518 255 I N 2.741 123.300 120.570 -0.018 0.000 2.301 255 I HA 0.180 4.351 4.170 0.001 0.000 0.292 255 I C -2.307 173.812 176.117 0.004 0.000 1.046 255 I CA -3.484 57.798 61.300 -0.031 0.000 1.282 255 I CB 0.051 38.000 38.000 -0.085 0.000 1.409 255 I HN -0.299 nan 8.210 nan 0.000 0.484 256 P HA 0.186 nan 4.420 nan 0.000 0.265 256 P C 0.975 178.281 177.300 0.010 0.000 1.193 256 P CA 0.659 63.769 63.100 0.017 0.000 0.765 256 P CB 0.675 32.380 31.700 0.009 0.000 0.823 257 G N 2.498 111.310 108.800 0.019 0.000 2.234 257 G HA2 -0.329 3.631 3.960 0.001 0.000 0.235 257 G HA3 -0.329 3.631 3.960 0.001 0.000 0.235 257 G C 1.214 176.128 174.900 0.023 0.000 0.997 257 G CA 0.429 45.537 45.100 0.013 0.000 0.623 257 G HN 0.669 nan 8.290 nan 0.000 0.514 258 A N 1.152 123.996 122.820 0.040 0.000 1.972 258 A HA 0.066 4.387 4.320 0.001 0.000 0.219 258 A C 2.112 179.786 177.584 0.150 0.000 1.169 258 A CA 2.286 54.353 52.037 0.050 0.000 0.635 258 A CB -0.401 18.606 19.000 0.012 0.000 0.810 258 A HN 1.000 nan 8.150 nan 0.000 0.446 259 E N 0.705 121.002 120.200 0.162 0.000 2.333 259 E HA -0.206 4.144 4.350 0.001 0.000 0.198 259 E C 1.087 177.716 176.600 0.048 0.000 1.007 259 E CA 1.461 57.928 56.400 0.112 0.000 0.845 259 E CB -0.421 29.287 29.700 0.012 0.000 0.766 259 E HN 0.776 nan 8.360 nan 0.000 0.507 260 E N 0.322 120.541 120.200 0.031 0.000 2.447 260 E HA 0.005 4.356 4.350 0.001 0.000 0.195 260 E C 1.526 178.122 176.600 -0.006 0.000 1.028 260 E CA 0.828 57.230 56.400 0.003 0.000 0.876 260 E CB 0.772 30.470 29.700 -0.004 0.000 0.885 260 E HN 0.315 nan 8.360 nan 0.000 0.500 261 V N -4.230 115.686 119.914 0.004 0.000 3.432 261 V HA 0.563 4.684 4.120 0.001 0.000 0.290 261 V C 0.081 176.160 176.094 -0.025 0.000 1.591 261 V CA -0.185 62.100 62.300 -0.024 0.000 1.069 261 V CB 0.614 32.416 31.823 -0.036 0.000 0.892 261 V HN 0.031 nan 8.190 nan 0.000 0.436 262 A N 2.103 124.936 122.820 0.021 0.000 2.475 262 A HA 0.985 5.306 4.320 0.001 0.000 0.301 262 A C -0.650 177.000 177.584 0.110 0.000 1.059 262 A CA -0.551 51.484 52.037 -0.004 0.000 0.710 262 A CB 2.044 20.962 19.000 -0.136 0.000 1.288 262 A HN 0.786 nan 8.150 nan 0.000 0.408 263 M N 0.158 119.785 119.600 0.045 0.000 2.727 263 M HA 0.881 5.362 4.480 0.001 0.000 0.300 263 M C -0.682 175.642 176.300 0.040 0.000 1.246 263 M CA -0.501 54.877 55.300 0.130 0.000 0.835 263 M CB 2.058 34.672 32.600 0.024 0.000 1.755 263 M HN 0.674 nan 8.290 nan 0.000 0.473 264 E N 0.359 120.629 120.200 0.117 0.000 2.292 264 E HA 0.494 4.845 4.350 0.001 0.000 0.272 264 E C -1.842 174.787 176.600 0.047 0.000 0.881 264 E CA -0.534 55.925 56.400 0.098 0.000 0.754 264 E CB 2.574 32.357 29.700 0.137 0.000 1.201 264 E HN 0.816 nan 8.360 nan 0.000 0.425 265 T N 1.933 116.457 114.554 -0.049 0.000 2.861 265 T HA 0.844 5.195 4.350 0.001 0.000 0.287 265 T C -1.320 173.154 174.700 -0.377 0.000 1.003 265 T CA -0.021 61.963 62.100 -0.194 0.000 0.977 265 T CB 1.266 70.068 68.868 -0.110 0.000 0.996 265 T HN 0.600 nan 8.240 nan 0.000 0.448 266 A N 2.759 125.129 122.820 -0.750 0.000 2.568 266 A HA 0.934 5.255 4.320 0.001 0.000 0.291 266 A C -0.753 176.163 177.584 -1.114 0.000 1.159 266 A CA -0.690 50.724 52.037 -1.038 0.000 0.679 266 A CB 1.570 19.703 19.000 -1.445 0.000 1.285 266 A HN 0.994 nan 8.150 nan 0.000 0.428 267 S N -1.892 113.176 115.700 -1.052 0.000 2.565 267 S HA 0.627 5.098 4.470 0.001 0.000 0.269 267 S C -1.042 173.224 174.600 -0.557 0.000 1.153 267 S CA -0.403 57.443 58.200 -0.590 0.000 0.835 267 S CB 0.669 63.622 63.200 -0.412 0.000 1.122 267 S HN 0.699 nan 8.310 nan 0.000 0.462 268 F N 1.750 121.670 119.950 -0.049 0.000 2.765 268 F HA 0.199 4.727 4.527 0.001 0.000 0.302 268 F C 2.372 178.105 175.800 -0.112 0.000 1.111 268 F CA 0.177 58.148 58.000 -0.048 0.000 1.359 268 F CB 0.067 39.012 39.000 -0.091 0.000 1.097 268 F HN 0.506 nan 8.300 nan 0.000 0.577 269 S N 0.539 116.246 115.700 0.011 0.000 2.368 269 S HA -0.224 4.247 4.470 0.001 0.000 0.226 269 S C 1.756 176.330 174.600 -0.043 0.000 1.044 269 S CA 1.713 59.922 58.200 0.016 0.000 1.062 269 S CB -0.303 62.841 63.200 -0.093 0.000 0.931 269 S HN 0.441 nan 8.310 nan 0.000 0.440 270 N N -0.282 118.291 118.700 -0.212 0.000 2.398 270 N HA 0.065 4.805 4.740 0.001 0.000 0.188 270 N C 0.515 176.280 175.510 0.426 0.000 1.122 270 N CA 0.489 53.551 53.050 0.020 0.000 0.866 270 N CB 0.046 38.535 38.487 0.002 0.000 0.970 270 N HN 0.443 nan 8.380 nan 0.000 0.462 271 Y N 0.139 120.579 120.300 0.234 0.000 2.464 271 Y HA 0.384 4.934 4.550 0.001 0.000 0.288 271 Y C 1.900 177.923 175.900 0.206 0.000 1.133 271 Y CA -0.451 57.780 58.100 0.219 0.000 1.223 271 Y CB -0.227 38.330 38.460 0.162 0.000 1.187 271 Y HN -0.042 nan 8.280 nan 0.000 0.539 272 A N -0.979 122.033 122.820 0.320 0.000 2.508 272 A HA 0.551 4.872 4.320 0.001 0.000 0.257 272 A C 1.559 179.329 177.584 0.312 0.000 1.226 272 A CA 0.374 52.528 52.037 0.193 0.000 0.947 272 A CB -0.532 18.360 19.000 -0.179 0.000 1.079 272 A HN 0.499 nan 8.150 nan 0.000 0.531 273 G N -1.093 107.893 108.800 0.311 0.000 2.198 273 G HA2 -0.261 3.700 3.960 0.001 0.000 0.257 273 G HA3 -0.261 3.700 3.960 0.001 0.000 0.257 273 G C 0.125 175.240 174.900 0.359 0.000 1.042 273 G CA 0.333 45.598 45.100 0.274 0.000 0.791 273 G HN 0.356 nan 8.290 nan 0.000 0.502 274 F N 1.649 121.649 119.950 0.084 0.000 2.693 274 F HA 0.149 4.677 4.527 0.001 0.000 0.303 274 F C 2.595 178.415 175.800 0.034 0.000 1.143 274 F CA 0.738 58.784 58.000 0.077 0.000 1.389 274 F CB -0.443 38.642 39.000 0.141 0.000 1.060 274 F HN 0.319 nan 8.300 nan 0.000 0.535 275 T N -3.320 111.312 114.554 0.131 0.000 2.737 275 T HA -0.165 4.186 4.350 0.001 0.000 0.269 275 T C 2.303 177.016 174.700 0.021 0.000 1.040 275 T CA 1.528 63.648 62.100 0.033 0.000 1.142 275 T CB -0.630 68.214 68.868 -0.039 0.000 0.861 275 T HN 0.331 nan 8.240 nan 0.000 0.456 276 G N -0.091 108.712 108.800 0.005 0.000 2.887 276 G HA2 0.249 4.210 3.960 0.001 0.000 0.211 276 G HA3 0.249 4.210 3.960 0.001 0.000 0.211 276 G C 1.455 176.318 174.900 -0.063 0.000 1.152 276 G CA 0.280 45.368 45.100 -0.020 0.000 0.769 276 G HN 0.469 nan 8.290 nan 0.000 0.541 277 V N 0.152 119.985 119.914 -0.135 0.000 2.407 277 V HA 0.116 4.237 4.120 0.001 0.000 0.245 277 V C 0.865 176.876 176.094 -0.139 0.000 1.041 277 V CA 0.473 62.597 62.300 -0.293 0.000 1.040 277 V CB -0.502 30.782 31.823 -0.898 0.000 0.671 277 V HN 0.423 nan 8.190 nan 0.000 0.455 278 R N 0.244 120.750 120.500 0.010 0.000 2.011 278 R HA -0.054 4.286 4.340 0.001 0.000 0.379 278 R C -1.186 175.246 176.300 0.219 0.000 1.107 278 R CA 0.219 56.389 56.100 0.117 0.000 0.754 278 R CB -1.775 28.576 30.300 0.085 0.000 2.460 278 R HN 0.302 nan 8.270 nan 0.000 0.482 279 L N 0.809 122.243 121.223 0.350 0.000 2.710 279 L HA 0.711 5.052 4.340 0.001 0.000 0.262 279 L C 0.133 177.324 176.870 0.535 0.000 0.940 279 L CA 0.452 55.568 54.840 0.459 0.000 0.944 279 L CB 2.042 44.424 42.059 0.538 0.000 1.348 279 L HN 0.725 nan 8.230 nan 0.000 0.425 280 G N 2.874 111.943 108.800 0.449 0.000 2.975 280 G HA2 0.789 4.750 3.960 0.001 0.000 0.291 280 G HA3 0.789 4.750 3.960 0.001 0.000 0.291 280 G C -2.139 173.079 174.900 0.530 0.000 1.334 280 G CA -0.254 45.040 45.100 0.324 0.000 0.843 280 G HN 0.710 nan 8.290 nan 0.000 0.548 281 W N -1.887 119.523 121.300 0.184 0.000 3.066 281 W HA 0.757 5.417 4.660 0.001 0.000 0.330 281 W C -1.294 175.338 176.519 0.188 0.000 1.253 281 W CA -1.077 56.407 57.345 0.233 0.000 1.187 281 W CB 1.016 30.639 29.460 0.271 0.000 1.434 281 W HN 0.603 nan 8.180 nan 0.000 0.572 282 T N 1.801 116.605 114.554 0.417 0.000 2.893 282 T HA 0.603 4.954 4.350 0.001 0.000 0.293 282 T C -1.436 173.526 174.700 0.437 0.000 1.027 282 T CA -0.611 61.626 62.100 0.227 0.000 0.988 282 T CB 1.871 70.725 68.868 -0.024 0.000 1.043 282 T HN 0.435 nan 8.240 nan 0.000 0.461 283 V N 4.168 124.273 119.914 0.318 0.000 2.448 283 V HA 0.569 4.689 4.120 0.001 0.000 0.295 283 V C -0.516 175.697 176.094 0.199 0.000 1.025 283 V CA -0.727 61.729 62.300 0.260 0.000 0.859 283 V CB 1.334 33.226 31.823 0.115 0.000 0.988 283 V HN 0.749 nan 8.190 nan 0.000 0.431 284 I N 7.288 127.971 120.570 0.188 0.000 2.439 284 I HA 0.415 4.586 4.170 0.001 0.000 0.285 284 I C -2.421 173.714 176.117 0.030 0.000 1.021 284 I CA -1.895 59.464 61.300 0.100 0.000 1.091 284 I CB 2.596 40.617 38.000 0.036 0.000 1.242 284 I HN 0.424 nan 8.210 nan 0.000 0.439 285 P HA 0.225 nan 4.420 nan 0.000 0.276 285 P C -0.022 177.233 177.300 -0.075 0.000 1.244 285 P CA -0.491 62.512 63.100 -0.162 0.000 0.801 285 P CB 1.324 32.885 31.700 -0.231 0.000 1.006 286 K N 0.814 121.164 120.400 -0.084 0.000 2.147 286 K HA -0.122 4.199 4.320 0.001 0.000 0.205 286 K C 1.524 178.089 176.600 -0.059 0.000 1.049 286 K CA 1.507 57.757 56.287 -0.061 0.000 0.936 286 K CB -0.148 32.314 32.500 -0.063 0.000 0.722 286 K HN 0.436 nan 8.250 nan 0.000 0.446 287 K N 0.661 121.027 120.400 -0.056 0.000 2.487 287 K HA 0.026 4.346 4.320 0.001 0.000 0.192 287 K C -0.122 176.454 176.600 -0.040 0.000 1.027 287 K CA -0.108 56.153 56.287 -0.043 0.000 1.054 287 K CB 0.163 32.643 32.500 -0.033 0.000 0.824 287 K HN -0.030 nan 8.250 nan 0.000 0.510 288 L N 2.183 123.377 121.223 -0.048 0.000 2.295 288 L HA 0.261 4.602 4.340 0.001 0.000 0.288 288 L C -1.014 175.792 176.870 -0.105 0.000 1.079 288 L CA 0.068 54.870 54.840 -0.063 0.000 0.830 288 L CB 0.162 42.188 42.059 -0.054 0.000 1.200 288 L HN -0.045 nan 8.230 nan 0.000 0.438 289 L N 4.921 126.091 121.223 -0.089 0.000 2.381 289 L HA 0.461 4.802 4.340 0.001 0.000 0.268 289 L C -0.646 176.210 176.870 -0.024 0.000 0.997 289 L CA -1.014 53.793 54.840 -0.055 0.000 0.818 289 L CB 1.508 43.571 42.059 0.007 0.000 1.310 289 L HN 0.333 nan 8.230 nan 0.000 0.416 290 Y N 0.278 120.650 120.300 0.119 0.000 2.258 290 Y HA -0.056 4.495 4.550 0.001 0.000 0.345 290 Y C 1.867 177.813 175.900 0.077 0.000 1.303 290 Y CA 0.372 58.538 58.100 0.109 0.000 1.537 290 Y CB 0.698 39.252 38.460 0.158 0.000 1.383 290 Y HN 0.729 nan 8.280 nan 0.000 0.606 291 S N -0.698 115.157 115.700 0.259 0.000 2.442 291 S HA -0.173 4.298 4.470 0.001 0.000 0.236 291 S C 0.869 175.538 174.600 0.115 0.000 1.007 291 S CA 1.321 59.600 58.200 0.132 0.000 0.965 291 S CB -0.495 62.754 63.200 0.081 0.000 0.773 291 S HN 0.772 nan 8.310 nan 0.000 0.504 292 D N -0.128 120.362 120.400 0.151 0.000 2.340 292 D HA 0.291 4.931 4.640 0.001 0.000 0.217 292 D C 1.375 177.772 176.300 0.162 0.000 1.081 292 D CA 0.465 54.543 54.000 0.129 0.000 0.842 292 D CB -0.498 40.367 40.800 0.108 0.000 0.934 292 D HN 0.554 nan 8.370 nan 0.000 0.511 293 G N -0.035 108.870 108.800 0.176 0.000 2.176 293 G HA2 -0.290 3.670 3.960 0.001 0.000 0.253 293 G HA3 -0.290 3.670 3.960 0.001 0.000 0.253 293 G C -0.063 174.938 174.900 0.169 0.000 0.979 293 G CA -0.024 45.158 45.100 0.137 0.000 0.641 293 G HN 0.409 nan 8.290 nan 0.000 0.530 294 F N 4.134 124.168 119.950 0.140 0.000 2.495 294 F HA 0.518 5.046 4.527 0.001 0.000 0.365 294 F C -1.456 174.435 175.800 0.152 0.000 1.090 294 F CA -1.923 56.174 58.000 0.161 0.000 1.235 294 F CB 1.014 40.141 39.000 0.211 0.000 1.119 294 F HN -0.019 nan 8.300 nan 0.000 0.562 295 P HA 0.021 nan 4.420 nan 0.000 0.276 295 P C 0.661 177.914 177.300 -0.079 0.000 1.243 295 P CA 0.005 62.974 63.100 -0.219 0.000 0.768 295 P CB 1.523 33.060 31.700 -0.272 0.000 0.856 296 V N 3.886 123.724 119.914 -0.128 0.000 2.392 296 V HA -0.290 3.831 4.120 0.001 0.000 0.249 296 V C 2.619 178.736 176.094 0.039 0.000 1.059 296 V CA 2.719 64.927 62.300 -0.153 0.000 1.051 296 V CB -1.584 30.018 31.823 -0.368 0.000 0.658 296 V HN 0.626 nan 8.190 nan 0.000 0.455 297 A N -0.543 122.293 122.820 0.027 0.000 1.978 297 A HA -0.255 4.066 4.320 0.001 0.000 0.220 297 A C 2.328 180.033 177.584 0.201 0.000 1.170 297 A CA 1.927 54.042 52.037 0.130 0.000 0.636 297 A CB -0.421 18.703 19.000 0.206 0.000 0.810 297 A HN 0.536 nan 8.150 nan 0.000 0.448 298 K N -0.752 119.735 120.400 0.144 0.000 2.097 298 K HA -0.120 4.201 4.320 0.001 0.000 0.205 298 K C 1.254 178.043 176.600 0.316 0.000 1.050 298 K CA 1.329 57.728 56.287 0.187 0.000 0.938 298 K CB -0.175 32.327 32.500 0.004 0.000 0.718 298 K HN 0.371 nan 8.250 nan 0.000 0.442 299 D N 0.177 120.831 120.400 0.423 0.000 2.183 299 D HA -0.109 4.532 4.640 0.001 0.000 0.203 299 D C 1.540 177.943 176.300 0.172 0.000 0.969 299 D CA 0.625 54.820 54.000 0.324 0.000 0.842 299 D CB -0.095 40.936 40.800 0.384 0.000 0.957 299 D HN 0.028 nan 8.370 nan 0.000 0.484 300 F N 1.789 121.705 119.950 -0.056 0.000 2.146 300 F HA -0.112 4.415 4.527 0.002 0.000 0.298 300 F C 1.947 177.624 175.800 -0.205 0.000 1.096 300 F CA 1.087 58.938 58.000 -0.247 0.000 1.275 300 F CB -0.347 38.347 39.000 -0.510 0.000 1.008 300 F HN -0.077 nan 8.300 nan 0.000 0.480 301 N N 0.408 119.080 118.700 -0.046 0.000 2.104 301 N HA -0.280 4.461 4.740 0.001 0.000 0.190 301 N C 2.164 177.679 175.510 0.008 0.000 1.024 301 N CA 1.352 54.456 53.050 0.092 0.000 0.853 301 N CB -0.230 38.442 38.487 0.308 0.000 1.008 301 N HN 0.162 nan 8.380 nan 0.000 0.424 302 R N 1.218 121.738 120.500 0.033 0.000 2.091 302 R HA -0.006 4.335 4.340 0.001 0.000 0.238 302 R C 2.233 178.504 176.300 -0.048 0.000 1.136 302 R CA 0.996 57.107 56.100 0.018 0.000 0.959 302 R CB -0.722 29.612 30.300 0.056 0.000 0.856 302 R HN 0.278 nan 8.270 nan 0.000 0.437 303 I N 1.145 121.645 120.570 -0.117 0.000 2.163 303 I HA -0.252 3.919 4.170 0.001 0.000 0.243 303 I C 2.221 178.218 176.117 -0.200 0.000 1.085 303 I CA 1.538 62.736 61.300 -0.171 0.000 1.347 303 I CB -1.120 36.743 38.000 -0.227 0.000 1.044 303 I HN 0.325 nan 8.210 nan 0.000 0.408 304 I N -1.789 118.581 120.570 -0.334 0.000 2.676 304 I HA -0.104 4.067 4.170 0.001 0.000 0.259 304 I C 2.355 178.497 176.117 0.041 0.000 1.194 304 I CA 1.115 62.322 61.300 -0.156 0.000 1.473 304 I CB -1.024 36.830 38.000 -0.242 0.000 1.096 304 I HN 0.002 nan 8.210 nan 0.000 0.443 305 C N 0.761 120.058 119.300 -0.004 0.000 2.514 305 C HA 0.111 4.572 4.460 0.001 0.000 0.271 305 C C 2.503 177.484 174.990 -0.014 0.000 1.399 305 C CA 1.163 60.183 59.018 0.005 0.000 1.765 305 C CB -1.234 26.512 27.740 0.011 0.000 1.893 305 C HN 0.627 nan 8.230 nan 0.000 0.531 306 T N -1.705 112.842 114.554 -0.011 0.000 3.038 306 T HA 0.009 4.360 4.350 0.001 0.000 0.244 306 T C 1.278 175.981 174.700 0.006 0.000 1.016 306 T CA 0.771 62.864 62.100 -0.012 0.000 1.098 306 T CB -0.034 68.825 68.868 -0.015 0.000 0.954 306 T HN 0.491 nan 8.240 nan 0.000 0.469 307 C N 1.309 120.625 119.300 0.027 0.000 3.038 307 C HA 0.612 5.073 4.460 0.001 0.000 0.279 307 C C -0.167 174.920 174.990 0.162 0.000 1.276 307 C CA -0.977 58.074 59.018 0.054 0.000 1.697 307 C CB -1.301 26.446 27.740 0.012 0.000 2.032 307 C HN 0.463 nan 8.230 nan 0.000 0.636 308 F N 0.773 120.696 119.950 -0.046 0.000 2.668 308 F HA 0.468 4.996 4.527 0.001 0.000 0.309 308 F C -0.422 175.372 175.800 -0.011 0.000 1.117 308 F CA -0.849 57.138 58.000 -0.022 0.000 0.951 308 F CB 1.074 40.052 39.000 -0.037 0.000 1.323 308 F HN -0.243 nan 8.300 nan 0.000 0.451 309 N N 1.699 120.047 118.700 -0.587 0.000 2.241 309 N HA 0.417 5.158 4.740 0.001 0.000 0.238 309 N C -0.399 174.750 175.510 -0.602 0.000 1.244 309 N CA 0.755 53.548 53.050 -0.429 0.000 0.880 309 N CB 1.086 39.480 38.487 -0.156 0.000 1.179 309 N HN 1.091 nan 8.380 nan 0.000 0.513 310 G N 0.080 108.071 108.800 -1.348 0.000 2.650 310 G HA2 0.145 4.106 3.960 0.001 0.000 0.686 310 G HA3 0.145 4.106 3.960 0.001 0.000 0.686 310 G C -0.460 174.106 174.900 -0.558 0.000 1.205 310 G CA -0.518 44.134 45.100 -0.748 0.000 0.781 310 G HN 0.340 nan 8.290 nan 0.000 0.648 311 A N 0.811 123.649 122.820 0.029 0.000 2.366 311 A HA 0.792 5.113 4.320 0.001 0.000 0.249 311 A C 1.332 178.954 177.584 0.063 0.000 1.084 311 A CA 1.153 53.309 52.037 0.199 0.000 0.794 311 A CB 0.610 19.794 19.000 0.308 0.000 1.034 311 A HN 2.452 nan 8.150 nan 0.000 0.491 312 S N 0.313 116.054 115.700 0.068 0.000 2.552 312 S HA -0.015 4.456 4.470 0.001 0.000 0.289 312 S C 1.473 176.079 174.600 0.010 0.000 1.304 312 S CA 0.062 58.271 58.200 0.016 0.000 1.063 312 S CB -0.119 63.084 63.200 0.006 0.000 0.848 312 S HN 0.855 nan 8.310 nan 0.000 0.499 313 N N 5.977 124.663 118.700 -0.023 0.000 2.149 313 N HA -0.176 4.564 4.740 0.001 0.000 0.188 313 N C 1.452 176.948 175.510 -0.024 0.000 1.019 313 N CA 1.994 55.025 53.050 -0.031 0.000 0.857 313 N CB -0.663 37.780 38.487 -0.074 0.000 0.997 313 N HN 0.709 nan 8.380 nan 0.000 0.426 314 I N 0.238 120.787 120.570 -0.036 0.000 2.252 314 I HA -0.166 4.005 4.170 0.001 0.000 0.245 314 I C 1.997 178.092 176.117 -0.035 0.000 1.102 314 I CA 0.932 62.205 61.300 -0.044 0.000 1.385 314 I CB -0.285 37.675 38.000 -0.066 0.000 1.064 314 I HN 0.095 nan 8.210 nan 0.000 0.414 315 S N 0.198 115.879 115.700 -0.032 0.000 2.368 315 S HA -0.226 4.245 4.470 0.001 0.000 0.225 315 S C 1.954 176.610 174.600 0.094 0.000 1.030 315 S CA 1.262 59.454 58.200 -0.013 0.000 0.999 315 S CB -0.285 62.921 63.200 0.009 0.000 0.844 315 S HN 0.465 nan 8.310 nan 0.000 0.459 316 Q N 0.687 120.534 119.800 0.079 0.000 2.084 316 Q HA -0.040 4.301 4.340 0.001 0.000 0.202 316 Q C 2.537 178.566 176.000 0.049 0.000 0.978 316 Q CA 1.341 57.195 55.803 0.084 0.000 0.844 316 Q CB -0.366 28.417 28.738 0.075 0.000 0.898 316 Q HN 0.605 nan 8.270 nan 0.000 0.426 317 A N 0.990 123.827 122.820 0.030 0.000 1.933 317 A HA -0.109 4.212 4.320 0.001 0.000 0.218 317 A C 2.274 179.879 177.584 0.036 0.000 1.175 317 A CA 1.607 53.655 52.037 0.019 0.000 0.628 317 A CB -1.107 17.895 19.000 0.004 0.000 0.814 317 A HN 0.479 nan 8.150 nan 0.000 0.444 318 G N -0.439 108.409 108.800 0.080 0.000 2.421 318 G HA2 -0.009 3.952 3.960 0.001 0.000 0.216 318 G HA3 -0.009 3.952 3.960 0.001 0.000 0.216 318 G C 1.757 176.707 174.900 0.084 0.000 1.171 318 G CA 1.458 46.671 45.100 0.188 0.000 0.775 318 G HN 0.794 nan 8.290 nan 0.000 0.543 319 A N 0.332 123.142 122.820 -0.018 0.000 1.902 319 A HA 0.064 4.384 4.320 0.001 0.000 0.217 319 A C 2.364 179.796 177.584 -0.253 0.000 1.181 319 A CA 1.650 53.403 52.037 -0.475 0.000 0.623 319 A CB -0.450 18.299 19.000 -0.420 0.000 0.818 319 A HN 0.418 nan 8.150 nan 0.000 0.443 320 L N -0.193 120.982 121.223 -0.081 0.000 2.042 320 L HA -0.105 4.236 4.340 0.001 0.000 0.210 320 L C 2.683 179.531 176.870 -0.036 0.000 1.076 320 L CA 2.164 56.983 54.840 -0.035 0.000 0.749 320 L CB -0.618 41.435 42.059 -0.009 0.000 0.893 320 L HN 0.345 nan 8.230 nan 0.000 0.432 321 A N -1.627 121.176 122.820 -0.029 0.000 2.019 321 A HA -0.225 4.095 4.320 0.001 0.000 0.219 321 A C 2.362 179.933 177.584 -0.022 0.000 1.164 321 A CA 1.657 53.686 52.037 -0.013 0.000 0.644 321 A CB -1.451 17.558 19.000 0.014 0.000 0.805 321 A HN 0.643 nan 8.150 nan 0.000 0.449 322 C N -0.778 118.482 119.300 -0.066 0.000 2.422 322 C HA 0.001 4.462 4.460 0.001 0.000 0.279 322 C C 1.513 176.524 174.990 0.035 0.000 1.305 322 C CA 0.366 59.370 59.018 -0.023 0.000 1.757 322 C CB -1.283 26.413 27.740 -0.073 0.000 1.962 322 C HN 0.526 nan 8.230 nan 0.000 0.499 323 L N 1.989 123.219 121.223 0.011 0.000 2.865 323 L HA 0.227 4.567 4.340 0.001 0.000 0.233 323 L C 0.476 177.312 176.870 -0.056 0.000 1.320 323 L CA 0.166 54.988 54.840 -0.030 0.000 1.225 323 L CB -1.026 41.011 42.059 -0.036 0.000 1.542 323 L HN 0.485 nan 8.230 nan 0.000 0.432 324 T N -4.992 109.536 114.554 -0.042 0.000 2.864 324 T HA 0.421 4.771 4.350 0.001 0.000 0.299 324 T C -2.384 172.293 174.700 -0.040 0.000 1.166 324 T CA -1.657 60.418 62.100 -0.040 0.000 1.007 324 T CB 2.285 71.138 68.868 -0.024 0.000 1.219 324 T HN -0.241 nan 8.240 nan 0.000 0.506 325 P HA -0.108 nan 4.420 nan 0.000 0.215 325 P C 1.357 178.641 177.300 -0.025 0.000 1.157 325 P CA 1.207 64.283 63.100 -0.039 0.000 0.874 325 P CB 0.192 31.871 31.700 -0.036 0.000 0.790 326 E N -0.856 119.336 120.200 -0.014 0.000 2.072 326 E HA -0.109 4.242 4.350 0.001 0.000 0.191 326 E C 2.211 178.817 176.600 0.009 0.000 0.985 326 E CA 1.187 57.586 56.400 -0.002 0.000 0.801 326 E CB -0.821 28.880 29.700 0.002 0.000 0.750 326 E HN 0.140 nan 8.360 nan 0.000 0.452 327 G N 1.129 109.934 108.800 0.008 0.000 2.421 327 G HA2 -0.249 3.712 3.960 0.001 0.000 0.216 327 G HA3 -0.249 3.712 3.960 0.001 0.000 0.216 327 G C 1.551 176.472 174.900 0.035 0.000 1.171 327 G CA 0.684 45.796 45.100 0.021 0.000 0.775 327 G HN 0.175 nan 8.290 nan 0.000 0.543 328 L N 0.147 121.378 121.223 0.013 0.000 2.046 328 L HA -0.035 4.306 4.340 0.001 0.000 0.208 328 L C 2.760 179.649 176.870 0.032 0.000 1.077 328 L CA 1.547 56.395 54.840 0.013 0.000 0.747 328 L CB -0.401 41.634 42.059 -0.041 0.000 0.896 328 L HN 0.374 nan 8.230 nan 0.000 0.432 329 E N 0.526 120.734 120.200 0.013 0.000 2.058 329 E HA -0.287 4.064 4.350 0.001 0.000 0.194 329 E C 2.200 178.848 176.600 0.081 0.000 0.997 329 E CA 1.411 57.829 56.400 0.030 0.000 0.801 329 E CB -0.032 29.671 29.700 0.005 0.000 0.746 329 E HN 0.457 nan 8.360 nan 0.000 0.450 330 A N 0.946 123.803 122.820 0.061 0.000 1.902 330 A HA -0.184 4.137 4.320 0.001 0.000 0.217 330 A C 2.253 179.886 177.584 0.082 0.000 1.181 330 A CA 1.789 53.865 52.037 0.065 0.000 0.623 330 A CB -0.528 18.505 19.000 0.054 0.000 0.818 330 A HN 0.332 nan 8.150 nan 0.000 0.443 331 M N -1.640 118.017 119.600 0.095 0.000 2.117 331 M HA -0.152 4.329 4.480 0.001 0.000 0.262 331 M C 2.288 178.634 176.300 0.076 0.000 1.065 331 M CA 1.694 57.059 55.300 0.109 0.000 1.114 331 M CB -0.691 31.986 32.600 0.127 0.000 1.361 331 M HN 0.656 nan 8.290 nan 0.000 0.408 332 H N 0.899 119.962 119.070 -0.013 0.000 2.319 332 H HA -0.199 4.358 4.556 0.001 0.000 0.297 332 H C 2.070 177.394 175.328 -0.006 0.000 1.097 332 H CA 2.058 58.086 56.048 -0.033 0.000 1.285 332 H CB -0.015 29.728 29.762 -0.033 0.000 1.368 332 H HN 0.311 nan 8.280 nan 0.000 0.495 333 K N 0.123 120.556 120.400 0.056 0.000 2.026 333 K HA -0.098 4.222 4.320 0.001 0.000 0.208 333 K C 2.335 178.932 176.600 -0.006 0.000 1.048 333 K CA 1.405 57.703 56.287 0.020 0.000 0.929 333 K CB 0.020 32.550 32.500 0.051 0.000 0.713 333 K HN 0.077 nan 8.250 nan 0.000 0.439 334 V N 1.565 121.484 119.914 0.008 0.000 2.261 334 V HA -0.280 3.841 4.120 0.001 0.000 0.246 334 V C 2.271 178.395 176.094 0.049 0.000 1.047 334 V CA 1.940 64.240 62.300 0.000 0.000 1.015 334 V CB -0.356 31.524 31.823 0.095 0.000 0.642 334 V HN 0.330 nan 8.190 nan 0.000 0.446 335 I N 0.698 121.301 120.570 0.054 0.000 2.208 335 I HA -0.224 3.947 4.170 0.001 0.000 0.245 335 I C 2.562 178.671 176.117 -0.014 0.000 1.097 335 I CA 1.828 63.114 61.300 -0.024 0.000 1.363 335 I CB -0.899 36.867 38.000 -0.390 0.000 1.051 335 I HN 0.425 nan 8.210 nan 0.000 0.413 336 G N 0.375 109.100 108.800 -0.125 0.000 2.422 336 G HA2 -0.311 3.650 3.960 0.001 0.000 0.218 336 G HA3 -0.311 3.650 3.960 0.001 0.000 0.218 336 G C 1.598 176.511 174.900 0.021 0.000 1.146 336 G CA 0.550 45.586 45.100 -0.106 0.000 0.769 336 G HN 0.373 nan 8.290 nan 0.000 0.547 337 F N 0.709 120.603 119.950 -0.093 0.000 2.095 337 F HA -0.100 4.429 4.527 0.002 0.000 0.298 337 F C 2.431 178.241 175.800 0.017 0.000 1.104 337 F CA 1.281 59.227 58.000 -0.090 0.000 1.232 337 F CB -0.210 38.663 39.000 -0.212 0.000 0.987 337 F HN 0.171 nan 8.300 nan 0.000 0.475 338 Y N 0.846 121.253 120.300 0.178 0.000 2.242 338 Y HA -0.106 4.445 4.550 0.001 0.000 0.291 338 Y C 2.358 178.260 175.900 0.003 0.000 1.137 338 Y CA 1.285 59.451 58.100 0.110 0.000 1.181 338 Y CB -1.023 37.717 38.460 0.466 0.000 0.989 338 Y HN 0.064 nan 8.280 nan 0.000 0.527 339 K N -0.207 120.317 120.400 0.207 0.000 2.097 339 K HA -0.225 4.096 4.320 0.001 0.000 0.206 339 K C 2.013 178.607 176.600 -0.011 0.000 1.049 339 K CA 1.584 57.927 56.287 0.094 0.000 0.933 339 K CB -0.076 32.471 32.500 0.077 0.000 0.717 339 K HN 0.118 nan 8.250 nan 0.000 0.442 340 E N 1.458 121.617 120.200 -0.068 0.000 2.072 340 E HA -0.152 4.199 4.350 0.001 0.000 0.191 340 E C 1.513 178.035 176.600 -0.130 0.000 0.985 340 E CA 1.364 57.703 56.400 -0.100 0.000 0.801 340 E CB -0.177 29.453 29.700 -0.117 0.000 0.750 340 E HN 0.157 nan 8.360 nan 0.000 0.452 341 N N -0.198 118.370 118.700 -0.221 0.000 2.061 341 N HA -0.147 4.593 4.740 0.001 0.000 0.193 341 N C 1.736 177.212 175.510 -0.058 0.000 1.030 341 N CA 2.087 55.048 53.050 -0.149 0.000 0.856 341 N CB -0.941 37.463 38.487 -0.138 0.000 1.023 341 N HN 0.245 nan 8.380 nan 0.000 0.424 342 T N 1.558 116.078 114.554 -0.057 0.000 2.720 342 T HA -0.076 4.275 4.350 0.001 0.000 0.268 342 T C 1.529 176.213 174.700 -0.026 0.000 1.037 342 T CA 1.080 63.146 62.100 -0.057 0.000 1.144 342 T CB -0.265 68.541 68.868 -0.104 0.000 0.864 342 T HN 0.271 nan 8.240 nan 0.000 0.444 343 N N 1.272 119.956 118.700 -0.028 0.000 2.120 343 N HA 0.007 4.747 4.740 0.001 0.000 0.188 343 N C 1.903 177.414 175.510 0.002 0.000 1.024 343 N CA 0.902 53.944 53.050 -0.014 0.000 0.852 343 N CB -0.493 37.984 38.487 -0.017 0.000 1.003 343 N HN 0.408 nan 8.380 nan 0.000 0.424 344 I N 1.014 121.583 120.570 -0.002 0.000 2.151 344 I HA -0.267 3.904 4.170 0.001 0.000 0.243 344 I C 2.002 178.149 176.117 0.050 0.000 1.080 344 I CA 1.117 62.425 61.300 0.013 0.000 1.339 344 I CB -0.294 37.707 38.000 0.002 0.000 1.039 344 I HN 0.045 nan 8.210 nan 0.000 0.409 345 I N 0.540 121.159 120.570 0.082 0.000 2.202 345 I HA -0.276 3.895 4.170 0.001 0.000 0.242 345 I C 2.490 178.731 176.117 0.207 0.000 1.091 345 I CA 1.498 62.907 61.300 0.181 0.000 1.368 345 I CB -0.289 37.843 38.000 0.219 0.000 1.058 345 I HN 0.122 nan 8.210 nan 0.000 0.410 346 I N 0.880 121.518 120.570 0.113 0.000 2.118 346 I HA -0.352 3.819 4.170 0.001 0.000 0.241 346 I C 2.126 178.291 176.117 0.080 0.000 1.070 346 I CA 1.581 62.932 61.300 0.084 0.000 1.327 346 I CB -0.535 37.475 38.000 0.017 0.000 1.034 346 I HN 0.257 nan 8.210 nan 0.000 0.405 347 D N 0.306 120.734 120.400 0.047 0.000 2.117 347 D HA -0.148 4.492 4.640 0.001 0.000 0.197 347 D C 2.216 178.527 176.300 0.019 0.000 0.987 347 D CA 1.606 55.621 54.000 0.024 0.000 0.829 347 D CB -0.521 40.285 40.800 0.010 0.000 0.961 347 D HN 0.284 nan 8.370 nan 0.000 0.460 348 T N 0.318 114.879 114.554 0.012 0.000 2.652 348 T HA -0.163 4.188 4.350 0.001 0.000 0.267 348 T C 1.803 176.435 174.700 -0.113 0.000 1.039 348 T CA 0.999 63.057 62.100 -0.070 0.000 1.153 348 T CB -0.494 68.306 68.868 -0.113 0.000 0.863 348 T HN 0.095 nan 8.240 nan 0.000 0.428 349 F N 1.341 121.279 119.950 -0.021 0.000 2.259 349 F HA -0.020 4.507 4.527 0.000 0.000 0.298 349 F C 2.794 178.585 175.800 -0.016 0.000 1.088 349 F CA 0.763 58.720 58.000 -0.073 0.000 1.358 349 F CB -0.980 37.892 39.000 -0.212 0.000 1.040 349 F HN 0.102 nan 8.300 nan 0.000 0.505 350 T N -0.744 113.884 114.554 0.123 0.000 2.708 350 T HA -0.202 4.149 4.350 0.001 0.000 0.266 350 T C 2.283 176.988 174.700 0.008 0.000 1.037 350 T CA 1.820 63.939 62.100 0.033 0.000 1.146 350 T CB -0.611 68.257 68.868 -0.000 0.000 0.865 350 T HN 0.380 nan 8.240 nan 0.000 0.435 351 S N 1.432 117.137 115.700 0.009 0.000 2.447 351 S HA 0.068 4.539 4.470 0.001 0.000 0.233 351 S C 1.875 176.479 174.600 0.007 0.000 1.006 351 S CA 0.591 58.786 58.200 -0.008 0.000 0.957 351 S CB -0.698 62.493 63.200 -0.014 0.000 0.773 351 S HN 0.435 nan 8.310 nan 0.000 0.507 352 L N 1.029 122.286 121.223 0.058 0.000 2.599 352 L HA 0.257 4.598 4.340 0.001 0.000 0.230 352 L C 1.825 178.750 176.870 0.092 0.000 1.141 352 L CA 0.436 55.364 54.840 0.147 0.000 0.877 352 L CB -0.600 41.614 42.059 0.258 0.000 1.009 352 L HN 0.632 nan 8.230 nan 0.000 0.447 353 G N -1.353 107.393 108.800 -0.091 0.000 2.132 353 G HA2 -0.311 3.650 3.960 0.001 0.000 0.234 353 G HA3 -0.311 3.650 3.960 0.001 0.000 0.234 353 G C -0.077 174.352 174.900 -0.785 0.000 0.989 353 G CA -0.415 44.407 45.100 -0.462 0.000 0.676 353 G HN 0.233 nan 8.290 nan 0.000 0.522 354 Y N 1.055 121.139 120.300 -0.359 0.000 2.301 354 Y HA 0.454 5.005 4.550 0.001 0.000 0.325 354 Y C 0.683 176.399 175.900 -0.306 0.000 1.203 354 Y CA -0.661 57.224 58.100 -0.359 0.000 1.255 354 Y CB 0.760 39.027 38.460 -0.323 0.000 1.232 354 Y HN 0.042 nan 8.280 nan 0.000 0.501 355 D N 2.237 122.546 120.400 -0.151 0.000 2.339 355 D HA 0.240 4.881 4.640 0.001 0.000 0.256 355 D C -0.852 175.271 176.300 -0.294 0.000 1.214 355 D CA 0.246 54.123 54.000 -0.206 0.000 0.877 355 D CB 0.855 41.655 40.800 -0.001 0.000 1.111 355 D HN 0.117 nan 8.370 nan 0.000 0.478 356 V N 3.672 123.312 119.914 -0.457 0.000 2.495 356 V HA 0.381 4.501 4.120 0.001 0.000 0.298 356 V C -0.572 175.222 176.094 -0.501 0.000 1.031 356 V CA -0.826 61.263 62.300 -0.351 0.000 0.871 356 V CB 0.848 32.565 31.823 -0.176 0.000 0.988 356 V HN 0.347 nan 8.190 nan 0.000 0.432 357 Y N 1.684 122.012 120.300 0.047 0.000 2.621 357 Y HA 0.832 5.383 4.550 0.003 0.000 0.334 357 Y C 1.047 176.903 175.900 -0.074 0.000 1.074 357 Y CA 0.383 58.492 58.100 0.016 0.000 1.149 357 Y CB 1.687 40.166 38.460 0.032 0.000 1.302 357 Y HN 0.983 nan 8.280 nan 0.000 0.501 358 G N 0.418 109.215 108.800 -0.005 0.000 2.569 358 G HA2 0.128 4.089 3.960 0.001 0.000 0.259 358 G HA3 0.128 4.089 3.960 0.001 0.000 0.259 358 G C 0.972 175.793 174.900 -0.131 0.000 1.263 358 G CA 0.528 45.543 45.100 -0.142 0.000 0.928 358 G HN 1.964 nan 8.290 nan 0.000 0.572 359 G N -1.586 107.081 108.800 -0.223 0.000 2.377 359 G HA2 -0.249 3.712 3.960 0.001 0.000 0.250 359 G HA3 -0.249 3.712 3.960 0.001 0.000 0.250 359 G C 1.373 176.187 174.900 -0.144 0.000 1.039 359 G CA 1.860 46.846 45.100 -0.188 0.000 0.625 359 G HN 1.746 nan 8.290 nan 0.000 0.526 360 K N 0.808 121.141 120.400 -0.112 0.000 2.076 360 K HA 0.142 4.463 4.320 0.001 0.000 0.204 360 K C 1.569 178.138 176.600 -0.051 0.000 1.051 360 K CA 1.700 57.951 56.287 -0.060 0.000 0.949 360 K CB -0.138 32.343 32.500 -0.033 0.000 0.726 360 K HN 0.392 nan 8.250 nan 0.000 0.443 361 N N -0.299 118.347 118.700 -0.090 0.000 2.238 361 N HA 0.268 5.009 4.740 0.001 0.000 0.235 361 N C -1.223 174.230 175.510 -0.094 0.000 1.209 361 N CA 0.382 53.406 53.050 -0.043 0.000 0.879 361 N CB 1.573 40.045 38.487 -0.024 0.000 1.136 361 N HN 0.174 nan 8.380 nan 0.000 0.517 362 A N 0.781 123.430 122.820 -0.286 0.000 2.605 362 A HA 0.496 4.817 4.320 0.001 0.000 0.294 362 A C -2.774 174.277 177.584 -0.889 0.000 1.062 362 A CA -0.837 50.785 52.037 -0.691 0.000 0.682 362 A CB 1.568 19.904 19.000 -1.108 0.000 1.278 362 A HN -0.163 nan 8.150 nan 0.000 0.410 363 P HA 0.339 nan 4.420 nan 0.000 0.227 363 P C -1.249 175.578 177.300 -0.789 0.000 1.801 363 P CA 0.377 62.945 63.100 -0.887 0.000 0.971 363 P CB -1.058 29.971 31.700 -1.119 0.000 1.653 364 Y N -2.123 117.885 120.300 -0.487 0.000 2.638 364 Y HA 0.637 5.188 4.550 0.002 0.000 0.335 364 Y C -0.833 174.923 175.900 -0.240 0.000 1.155 364 Y CA -2.098 55.790 58.100 -0.353 0.000 1.046 364 Y CB 0.865 39.099 38.460 -0.377 0.000 1.303 364 Y HN -0.126 nan 8.280 nan 0.000 0.460 365 V N -1.293 118.648 119.914 0.045 0.000 2.680 365 V HA 0.557 4.678 4.120 0.001 0.000 0.309 365 V C -1.536 174.636 176.094 0.130 0.000 1.052 365 V CA -0.952 61.359 62.300 0.018 0.000 0.908 365 V CB 2.393 34.193 31.823 -0.038 0.000 1.001 365 V HN 1.080 nan 8.190 nan 0.000 0.431 366 W N 5.401 126.630 121.300 -0.120 0.000 2.338 366 W HA 0.688 5.348 4.660 0.001 0.000 0.315 366 W C -1.701 174.866 176.519 0.079 0.000 1.005 366 W CA -0.730 56.569 57.345 -0.077 0.000 1.380 366 W CB 1.813 31.144 29.460 -0.215 0.000 1.235 366 W HN 0.625 nan 8.180 nan 0.000 0.409 367 V N 5.390 125.221 119.914 -0.139 0.000 2.427 367 V HA 0.153 4.273 4.120 0.001 0.000 0.286 367 V C 0.185 176.170 176.094 -0.180 0.000 1.034 367 V CA -0.559 61.564 62.300 -0.295 0.000 0.893 367 V CB 1.394 32.762 31.823 -0.758 0.000 0.982 367 V HN 0.427 nan 8.190 nan 0.000 0.452 368 H N 4.242 123.128 119.070 -0.307 0.000 2.668 368 H HA 0.370 4.926 4.556 0.001 0.000 0.303 368 H C -1.211 173.785 175.328 -0.554 0.000 1.074 368 H CA -0.589 55.135 56.048 -0.540 0.000 1.406 368 H CB 0.554 30.151 29.762 -0.275 0.000 1.442 368 H HN 0.579 nan 8.280 nan 0.000 0.482 369 F N 7.199 126.940 119.950 -0.349 0.000 2.449 369 F HA 0.229 4.758 4.527 0.003 0.000 0.329 369 F C -2.065 173.529 175.800 -0.343 0.000 1.245 369 F CA -2.002 55.848 58.000 -0.250 0.000 1.193 369 F CB 0.723 39.620 39.000 -0.172 0.000 1.425 369 F HN 0.478 nan 8.300 nan 0.000 0.544 370 P HA 0.064 nan 4.420 nan 0.000 0.272 370 P C 0.189 177.401 177.300 -0.146 0.000 1.223 370 P CA 0.162 63.014 63.100 -0.414 0.000 0.784 370 P CB 0.933 32.262 31.700 -0.618 0.000 0.923 371 N N -0.786 117.868 118.700 -0.075 0.000 2.850 371 N HA -0.172 4.569 4.740 0.001 0.000 0.249 371 N C -0.865 174.650 175.510 0.008 0.000 1.060 371 N CA 1.203 54.237 53.050 -0.027 0.000 0.825 371 N CB -1.158 37.307 38.487 -0.037 0.000 1.132 371 N HN 0.587 nan 8.380 nan 0.000 0.564 372 Q N -0.670 119.144 119.800 0.023 0.000 2.421 372 Q HA 0.478 4.819 4.340 0.001 0.000 0.280 372 Q C -0.537 175.489 176.000 0.044 0.000 1.085 372 Q CA -0.674 55.157 55.803 0.047 0.000 0.807 372 Q CB 1.846 30.628 28.738 0.074 0.000 1.405 372 Q HN 0.291 nan 8.270 nan 0.000 0.419 373 S N -0.113 115.623 115.700 0.060 0.000 2.545 373 S HA 0.101 4.572 4.470 0.001 0.000 0.275 373 S C 1.014 175.650 174.600 0.060 0.000 1.299 373 S CA 0.102 58.350 58.200 0.080 0.000 1.048 373 S CB 1.102 64.373 63.200 0.118 0.000 0.938 373 S HN 0.732 nan 8.310 nan 0.000 0.496 374 S N 3.049 118.766 115.700 0.029 0.000 2.402 374 S HA -0.109 4.362 4.470 0.001 0.000 0.229 374 S C 1.308 175.866 174.600 -0.070 0.000 1.021 374 S CA 0.499 58.655 58.200 -0.073 0.000 0.974 374 S CB -0.939 62.194 63.200 -0.112 0.000 0.800 374 S HN 0.901 nan 8.310 nan 0.000 0.484 375 W N 2.246 123.557 121.300 0.019 0.000 2.363 375 W HA -0.009 4.652 4.660 0.002 0.000 0.296 375 W C 2.017 178.599 176.519 0.105 0.000 1.212 375 W CA 0.774 58.144 57.345 0.041 0.000 1.260 375 W CB -0.214 29.240 29.460 -0.010 0.000 1.131 375 W HN 0.278 nan 8.180 nan 0.000 0.530 376 D N -0.421 120.141 120.400 0.269 0.000 2.117 376 D HA -0.154 4.486 4.640 0.001 0.000 0.198 376 D C 2.270 178.627 176.300 0.095 0.000 0.982 376 D CA 1.397 55.500 54.000 0.171 0.000 0.828 376 D CB -0.703 40.166 40.800 0.115 0.000 0.967 376 D HN -0.030 nan 8.370 nan 0.000 0.464 377 V N 1.039 120.951 119.914 -0.003 0.000 2.295 377 V HA -0.229 3.891 4.120 0.001 0.000 0.246 377 V C 2.177 178.195 176.094 -0.127 0.000 1.049 377 V CA 1.359 63.549 62.300 -0.182 0.000 1.024 377 V CB -0.672 30.813 31.823 -0.563 0.000 0.648 377 V HN 0.109 nan 8.190 nan 0.000 0.447 378 F N 1.820 121.666 119.950 -0.173 0.000 2.043 378 F HA -0.302 4.226 4.527 0.001 0.000 0.297 378 F C 2.319 178.114 175.800 -0.007 0.000 1.118 378 F CA 2.095 60.033 58.000 -0.103 0.000 1.202 378 F CB -0.666 38.259 39.000 -0.125 0.000 0.965 378 F HN 0.075 nan 8.300 nan 0.000 0.482 379 A N -0.219 122.684 122.820 0.137 0.000 1.908 379 A HA -0.272 4.049 4.320 0.001 0.000 0.218 379 A C 2.203 179.736 177.584 -0.085 0.000 1.181 379 A CA 1.914 53.972 52.037 0.036 0.000 0.627 379 A CB -1.148 17.980 19.000 0.213 0.000 0.818 379 A HN 0.671 nan 8.150 nan 0.000 0.445 380 E N -0.136 120.034 120.200 -0.051 0.000 2.051 380 E HA -0.170 4.181 4.350 0.001 0.000 0.192 380 E C 1.865 178.380 176.600 -0.141 0.000 0.991 380 E CA 1.367 57.730 56.400 -0.060 0.000 0.799 380 E CB -0.276 29.420 29.700 -0.006 0.000 0.748 380 E HN 0.644 nan 8.360 nan 0.000 0.449 381 I N 0.590 121.058 120.570 -0.171 0.000 2.179 381 I HA -0.248 3.922 4.170 0.001 0.000 0.242 381 I C 2.527 178.486 176.117 -0.263 0.000 1.088 381 I CA 0.623 61.825 61.300 -0.163 0.000 1.357 381 I CB -0.281 37.677 38.000 -0.070 0.000 1.051 381 I HN 0.277 nan 8.210 nan 0.000 0.409 382 L N 1.218 122.193 121.223 -0.413 0.000 1.994 382 L HA -0.233 4.108 4.340 0.001 0.000 0.208 382 L C 2.449 179.024 176.870 -0.491 0.000 1.071 382 L CA 2.084 56.602 54.840 -0.538 0.000 0.745 382 L CB -0.786 40.839 42.059 -0.724 0.000 0.892 382 L HN 0.212 nan 8.230 nan 0.000 0.431 383 E N 0.067 120.112 120.200 -0.257 0.000 2.048 383 E HA -0.294 4.057 4.350 0.001 0.000 0.202 383 E C 2.153 178.604 176.600 -0.249 0.000 1.021 383 E CA 2.177 58.543 56.400 -0.056 0.000 0.825 383 E CB -0.146 29.568 29.700 0.024 0.000 0.756 383 E HN 0.432 nan 8.360 nan 0.000 0.454 384 K N -1.373 118.849 120.400 -0.296 0.000 2.211 384 K HA 0.072 4.393 4.320 0.001 0.000 0.201 384 K C 1.967 178.262 176.600 -0.509 0.000 1.052 384 K CA 1.464 57.544 56.287 -0.345 0.000 0.973 384 K CB 0.207 32.565 32.500 -0.237 0.000 0.766 384 K HN 0.380 nan 8.250 nan 0.000 0.466 385 T N -3.079 111.183 114.554 -0.487 0.000 3.010 385 T HA 0.057 4.408 4.350 0.001 0.000 0.257 385 T C -0.108 174.357 174.700 -0.391 0.000 1.020 385 T CA -0.312 61.540 62.100 -0.413 0.000 0.938 385 T CB 0.014 68.740 68.868 -0.238 0.000 1.049 385 T HN 0.213 nan 8.240 nan 0.000 0.522 386 H N -0.249 118.715 119.070 -0.178 0.000 2.899 386 H HA -0.102 4.455 4.556 0.001 0.000 0.282 386 H C -0.548 174.692 175.328 -0.146 0.000 1.198 386 H CA 0.611 56.566 56.048 -0.154 0.000 1.140 386 H CB -2.584 27.170 29.762 -0.013 0.000 1.317 386 H HN 0.403 nan 8.280 nan 0.000 0.375 387 V N 1.253 121.103 119.914 -0.107 0.000 2.417 387 V HA 0.333 4.454 4.120 0.001 0.000 0.291 387 V C 0.857 176.917 176.094 -0.058 0.000 1.024 387 V CA -0.864 61.410 62.300 -0.043 0.000 0.861 387 V CB 2.363 34.169 31.823 -0.027 0.000 0.985 387 V HN 0.085 nan 8.190 nan 0.000 0.436 388 V N 5.031 124.951 119.914 0.010 0.000 2.461 388 V HA 0.528 4.649 4.120 0.001 0.000 0.275 388 V C 0.707 176.905 176.094 0.174 0.000 1.047 388 V CA 0.029 62.363 62.300 0.057 0.000 0.955 388 V CB 1.160 33.075 31.823 0.152 0.000 0.988 388 V HN 1.101 nan 8.190 nan 0.000 0.471 389 T N 1.137 115.835 114.554 0.239 0.000 2.718 389 T HA 0.606 4.957 4.350 0.001 0.000 0.267 389 T C -0.278 174.650 174.700 0.379 0.000 0.957 389 T CA -0.739 61.528 62.100 0.278 0.000 1.025 389 T CB 1.993 70.970 68.868 0.181 0.000 1.355 389 T HN 0.483 nan 8.240 nan 0.000 0.572 390 T N 3.144 117.843 114.554 0.242 0.000 2.840 390 T HA 0.555 4.906 4.350 0.001 0.000 0.287 390 T C -2.853 171.841 174.700 -0.010 0.000 0.991 390 T CA -1.124 61.036 62.100 0.100 0.000 0.964 390 T CB 1.502 70.533 68.868 0.271 0.000 0.954 390 T HN 0.542 nan 8.240 nan 0.000 0.438 391 P HA 0.159 nan 4.420 nan 0.000 0.271 391 P C 1.122 178.314 177.300 -0.179 0.000 1.216 391 P CA -0.109 62.704 63.100 -0.479 0.000 0.771 391 P CB 0.854 31.778 31.700 -1.292 0.000 0.864 392 G N 2.860 111.685 108.800 0.042 0.000 2.442 392 G HA2 -0.279 3.682 3.960 0.001 0.000 0.219 392 G HA3 -0.279 3.682 3.960 0.001 0.000 0.219 392 G C 1.553 176.665 174.900 0.353 0.000 1.141 392 G CA 1.035 46.377 45.100 0.403 0.000 0.763 392 G HN 0.606 nan 8.290 nan 0.000 0.554 393 S N 0.492 116.233 115.700 0.067 0.000 2.474 393 S HA 0.079 4.550 4.470 0.001 0.000 0.235 393 S C 2.354 176.952 174.600 -0.002 0.000 0.997 393 S CA 1.201 59.447 58.200 0.077 0.000 0.949 393 S CB -0.492 62.761 63.200 0.088 0.000 0.766 393 S HN 0.418 nan 8.310 nan 0.000 0.517 394 G N 0.248 108.905 108.800 -0.237 0.000 2.535 394 G HA2 -0.022 3.939 3.960 0.001 0.000 0.218 394 G HA3 -0.022 3.939 3.960 0.001 0.000 0.218 394 G C 0.595 175.149 174.900 -0.577 0.000 1.122 394 G CA 0.308 45.126 45.100 -0.469 0.000 0.769 394 G HN 0.631 nan 8.290 nan 0.000 0.549 395 F N 0.810 120.697 119.950 -0.106 0.000 2.647 395 F HA 0.471 5.000 4.527 0.002 0.000 0.300 395 F C 1.320 177.134 175.800 0.024 0.000 1.106 395 F CA 0.183 58.133 58.000 -0.083 0.000 1.313 395 F CB 0.496 39.428 39.000 -0.113 0.000 1.007 395 F HN 0.303 nan 8.300 nan 0.000 0.536 396 G N 1.041 109.957 108.800 0.194 0.000 2.555 396 G HA2 -0.116 3.845 3.960 0.001 0.000 0.686 396 G HA3 -0.116 3.845 3.960 0.001 0.000 0.686 396 G C -2.257 172.749 174.900 0.177 0.000 1.275 396 G CA -0.752 44.489 45.100 0.235 0.000 0.871 396 G HN -0.108 nan 8.290 nan 0.000 0.603 397 P HA -0.029 nan 4.420 nan 0.000 0.220 397 P C 1.861 179.225 177.300 0.106 0.000 1.148 397 P CA 1.927 65.057 63.100 0.050 0.000 0.803 397 P CB -0.171 31.474 31.700 -0.092 0.000 0.782 398 G N -0.043 108.833 108.800 0.126 0.000 2.559 398 G HA2 -0.100 3.860 3.960 0.001 0.000 0.216 398 G HA3 -0.100 3.860 3.960 0.001 0.000 0.216 398 G C 1.629 176.686 174.900 0.261 0.000 1.126 398 G CA 0.646 45.840 45.100 0.157 0.000 0.778 398 G HN 0.410 nan 8.290 nan 0.000 0.543 399 G N -0.227 108.766 108.800 0.320 0.000 2.777 399 G HA2 0.126 4.087 3.960 0.001 0.000 0.211 399 G HA3 0.126 4.087 3.960 0.001 0.000 0.211 399 G C 0.593 175.752 174.900 0.432 0.000 1.149 399 G CA -0.010 45.404 45.100 0.524 0.000 0.785 399 G HN 0.413 nan 8.290 nan 0.000 0.536 400 E N 0.402 120.779 120.200 0.296 0.000 2.452 400 E HA 0.358 4.708 4.350 0.001 0.000 0.261 400 E C 1.344 178.079 176.600 0.225 0.000 0.987 400 E CA 0.986 57.511 56.400 0.208 0.000 0.926 400 E CB 0.142 29.930 29.700 0.147 0.000 0.934 400 E HN 0.432 nan 8.360 nan 0.000 0.452 401 G N 2.788 111.644 108.800 0.095 0.000 2.175 401 G HA2 -0.247 3.714 3.960 0.001 0.000 0.244 401 G HA3 -0.247 3.714 3.960 0.001 0.000 0.244 401 G C -0.127 174.599 174.900 -0.289 0.000 0.982 401 G CA 0.087 45.157 45.100 -0.050 0.000 0.641 401 G HN 0.361 nan 8.290 nan 0.000 0.527 402 F N -0.856 118.987 119.950 -0.178 0.000 2.603 402 F HA 0.758 5.285 4.527 0.000 0.000 0.317 402 F C 0.119 175.638 175.800 -0.469 0.000 1.066 402 F CA -1.176 56.502 58.000 -0.537 0.000 0.941 402 F CB 2.416 40.437 39.000 -1.632 0.000 1.291 402 F HN 0.010 nan 8.300 nan 0.000 0.472 403 V N 2.035 121.830 119.914 -0.199 0.000 2.588 403 V HA 0.480 4.601 4.120 0.001 0.000 0.304 403 V C -0.449 175.631 176.094 -0.023 0.000 1.042 403 V CA -0.987 61.242 62.300 -0.117 0.000 0.877 403 V CB 1.938 33.657 31.823 -0.175 0.000 0.996 403 V HN 0.672 nan 8.190 nan 0.000 0.425 404 R N 3.130 123.745 120.500 0.191 0.000 2.297 404 R HA 0.655 4.996 4.340 0.001 0.000 0.308 404 R C -1.440 174.935 176.300 0.125 0.000 1.029 404 R CA -0.273 55.972 56.100 0.242 0.000 0.929 404 R CB 1.417 31.820 30.300 0.172 0.000 1.046 404 R HN 0.539 nan 8.270 nan 0.000 0.461 405 V N 3.556 123.520 119.914 0.083 0.000 2.409 405 V HA 0.174 4.295 4.120 0.001 0.000 0.291 405 V C 0.191 176.347 176.094 0.104 0.000 1.020 405 V CA -0.640 61.720 62.300 0.101 0.000 0.848 405 V CB 1.459 33.329 31.823 0.079 0.000 0.990 405 V HN 0.832 nan 8.190 nan 0.000 0.430 406 S N 3.698 119.462 115.700 0.106 0.000 2.565 406 S HA 0.496 4.967 4.470 0.001 0.000 0.276 406 S C 1.095 175.686 174.600 -0.015 0.000 1.326 406 S CA 0.176 58.392 58.200 0.025 0.000 1.045 406 S CB 1.412 64.655 63.200 0.072 0.000 0.918 406 S HN 1.018 nan 8.310 nan 0.000 0.505 407 A N 4.595 127.292 122.820 -0.206 0.000 2.275 407 A HA 0.350 4.671 4.320 0.001 0.000 0.212 407 A C 0.016 177.551 177.584 -0.082 0.000 1.201 407 A CA -0.264 51.686 52.037 -0.145 0.000 0.843 407 A CB -0.272 18.614 19.000 -0.190 0.000 0.873 407 A HN 0.690 nan 8.150 nan 0.000 0.492 408 F N 0.834 120.769 119.950 -0.025 0.000 2.471 408 F HA 0.505 5.033 4.527 0.002 0.000 0.365 408 F C 1.049 176.909 175.800 0.101 0.000 1.095 408 F CA 0.102 58.051 58.000 -0.085 0.000 1.174 408 F CB 0.479 39.333 39.000 -0.244 0.000 1.105 408 F HN 0.201 nan 8.300 nan 0.000 0.535 409 G N 2.095 111.174 108.800 0.465 0.000 2.387 409 G HA2 0.218 4.179 3.960 0.001 0.000 0.294 409 G HA3 0.218 4.179 3.960 0.001 0.000 0.294 409 G C -1.646 173.505 174.900 0.418 0.000 1.509 409 G CA -1.061 44.206 45.100 0.277 0.000 0.806 409 G HN 0.412 nan 8.290 nan 0.000 0.546 410 H N 0.207 119.488 119.070 0.352 0.000 2.852 410 H HA 0.184 4.741 4.556 0.001 0.000 0.362 410 H C 1.686 177.216 175.328 0.336 0.000 1.122 410 H CA 0.107 56.362 56.048 0.345 0.000 1.419 410 H CB 1.372 31.252 29.762 0.196 0.000 1.401 410 H HN 0.628 nan 8.280 nan 0.000 0.609 411 R N 1.649 122.469 120.500 0.533 0.000 2.083 411 R HA -0.169 4.172 4.340 0.001 0.000 0.237 411 R C 1.856 178.271 176.300 0.193 0.000 1.137 411 R CA 1.830 58.122 56.100 0.320 0.000 0.951 411 R CB -0.309 30.187 30.300 0.327 0.000 0.851 411 R HN 0.624 nan 8.270 nan 0.000 0.434 412 E N 0.287 120.598 120.200 0.185 0.000 2.118 412 E HA -0.143 4.208 4.350 0.001 0.000 0.195 412 E C 1.369 178.030 176.600 0.103 0.000 0.992 412 E CA 1.595 58.065 56.400 0.118 0.000 0.804 412 E CB -0.346 29.413 29.700 0.098 0.000 0.741 412 E HN 0.384 nan 8.360 nan 0.000 0.458 413 N N 0.058 118.848 118.700 0.150 0.000 2.188 413 N HA -0.100 4.641 4.740 0.001 0.000 0.184 413 N C 1.642 177.188 175.510 0.060 0.000 1.018 413 N CA 0.995 54.108 53.050 0.105 0.000 0.858 413 N CB -0.182 38.385 38.487 0.134 0.000 0.989 413 N HN 0.219 nan 8.380 nan 0.000 0.426 414 I N 1.312 121.936 120.570 0.090 0.000 2.179 414 I HA -0.192 3.979 4.170 0.001 0.000 0.242 414 I C 2.216 178.339 176.117 0.011 0.000 1.088 414 I CA 0.866 62.200 61.300 0.057 0.000 1.357 414 I CB -1.159 36.880 38.000 0.066 0.000 1.051 414 I HN 0.090 nan 8.210 nan 0.000 0.409 415 L N 0.228 121.462 121.223 0.019 0.000 2.046 415 L HA -0.215 4.126 4.340 0.001 0.000 0.208 415 L C 2.601 179.444 176.870 -0.045 0.000 1.077 415 L CA 1.326 56.163 54.840 -0.006 0.000 0.747 415 L CB -0.576 41.491 42.059 0.013 0.000 0.896 415 L HN 0.202 nan 8.230 nan 0.000 0.432 416 E N 0.706 120.880 120.200 -0.042 0.000 2.051 416 E HA -0.214 4.137 4.350 0.001 0.000 0.192 416 E C 2.134 178.629 176.600 -0.175 0.000 0.991 416 E CA 1.592 57.946 56.400 -0.077 0.000 0.799 416 E CB -0.173 29.504 29.700 -0.038 0.000 0.748 416 E HN 0.343 nan 8.360 nan 0.000 0.449 417 A N 0.060 122.747 122.820 -0.222 0.000 1.908 417 A HA -0.242 4.078 4.320 0.001 0.000 0.218 417 A C 2.622 179.751 177.584 -0.758 0.000 1.181 417 A CA 1.709 53.444 52.037 -0.503 0.000 0.627 417 A CB -1.168 17.586 19.000 -0.410 0.000 0.818 417 A HN 0.527 nan 8.150 nan 0.000 0.445 418 C N -0.611 118.476 119.300 -0.355 0.000 2.429 418 C HA -0.075 4.385 4.460 0.001 0.000 0.277 418 C C 2.906 177.796 174.990 -0.167 0.000 1.262 418 C CA 1.205 60.118 59.018 -0.175 0.000 1.733 418 C CB -1.351 26.372 27.740 -0.028 0.000 2.010 418 C HN 0.842 nan 8.230 nan 0.000 0.483 419 R N 1.425 121.830 120.500 -0.158 0.000 2.096 419 R HA -0.082 4.259 4.340 0.001 0.000 0.235 419 R C 2.079 178.293 176.300 -0.143 0.000 1.127 419 R CA 1.579 57.609 56.100 -0.116 0.000 0.968 419 R CB -0.510 29.741 30.300 -0.082 0.000 0.861 419 R HN 0.458 nan 8.270 nan 0.000 0.440 420 R N -0.375 119.989 120.500 -0.228 0.000 2.092 420 R HA -0.029 4.312 4.340 0.001 0.000 0.231 420 R C 1.988 178.179 176.300 -0.181 0.000 1.119 420 R CA 1.456 57.416 56.100 -0.233 0.000 0.970 420 R CB -0.361 29.763 30.300 -0.292 0.000 0.864 420 R HN 0.196 nan 8.270 nan 0.000 0.440 421 F N 1.551 121.406 119.950 -0.159 0.000 2.095 421 F HA -0.155 4.373 4.527 0.001 0.000 0.298 421 F C 2.168 177.865 175.800 -0.172 0.000 1.104 421 F CA 1.113 59.002 58.000 -0.186 0.000 1.232 421 F CB -0.616 38.192 39.000 -0.319 0.000 0.987 421 F HN -0.101 nan 8.300 nan 0.000 0.475 422 K N -0.384 120.028 120.400 0.020 0.000 2.063 422 K HA -0.196 4.124 4.320 0.001 0.000 0.208 422 K C 2.092 178.663 176.600 -0.048 0.000 1.048 422 K CA 1.278 57.555 56.287 -0.017 0.000 0.928 422 K CB -0.207 32.270 32.500 -0.039 0.000 0.713 422 K HN 0.210 nan 8.250 nan 0.000 0.442 423 Q N 0.491 120.241 119.800 -0.082 0.000 2.123 423 Q HA -0.101 4.239 4.340 0.001 0.000 0.199 423 Q C 2.145 178.046 176.000 -0.165 0.000 0.966 423 Q CA 0.848 56.584 55.803 -0.113 0.000 0.845 423 Q CB -0.280 28.399 28.738 -0.098 0.000 0.907 423 Q HN 0.210 nan 8.270 nan 0.000 0.439 424 L N -0.639 120.455 121.223 -0.216 0.000 2.027 424 L HA -0.143 4.197 4.340 0.001 0.000 0.206 424 L C 1.201 177.825 176.870 -0.410 0.000 1.074 424 L CA 1.844 56.453 54.840 -0.383 0.000 0.745 424 L CB -0.435 41.248 42.059 -0.628 0.000 0.898 424 L HN 0.109 nan 8.230 nan 0.000 0.433 425 Y N -0.455 119.769 120.300 -0.127 0.000 2.507 425 Y HA 0.149 4.700 4.550 0.001 0.000 0.254 425 Y C 1.956 177.825 175.900 -0.051 0.000 1.171 425 Y CA 0.028 58.008 58.100 -0.200 0.000 1.238 425 Y CB -0.569 37.839 38.460 -0.085 0.000 1.148 425 Y HN 0.316 nan 8.280 nan 0.000 0.525 426 K N -0.844 119.550 120.400 -0.011 0.000 2.209 426 K HA -0.163 4.158 4.320 0.001 0.000 0.204 426 K C 0.541 177.178 176.600 0.061 0.000 1.048 426 K CA 1.867 58.131 56.287 -0.038 0.000 0.940 426 K CB -0.306 32.096 32.500 -0.163 0.000 0.729 426 K HN 0.255 nan 8.250 nan 0.000 0.451 427 H N -0.004 119.222 119.070 0.259 0.000 2.526 427 H HA 0.130 4.686 4.556 0.000 0.000 0.274 427 H C 0.995 176.447 175.328 0.206 0.000 0.999 427 H CA 0.238 56.420 56.048 0.225 0.000 1.157 427 H CB -0.169 29.687 29.762 0.157 0.000 1.407 427 H HN 0.456 nan 8.280 nan 0.000 0.568 428 H N -0.202 118.934 119.070 0.110 0.000 2.448 428 H HA 0.052 4.608 4.556 0.000 0.000 0.292 428 H C 0.020 175.048 175.328 -0.500 0.000 1.035 428 H CA 0.644 56.600 56.048 -0.153 0.000 1.349 428 H CB 0.794 30.490 29.762 -0.110 0.000 1.425 428 H HN 0.338 nan 8.280 nan 0.000 0.539 429 H N -1.290 117.859 119.070 0.131 0.000 2.961 429 H HA 0.278 4.835 4.556 0.002 0.000 0.371 429 H C -0.664 174.739 175.328 0.125 0.000 1.190 429 H CA -0.498 55.577 56.048 0.044 0.000 1.138 429 H CB 2.400 32.114 29.762 -0.079 0.000 1.816 429 H HN 0.242 nan 8.280 nan 0.000 0.551 430 H N 0.000 119.143 119.070 0.122 0.000 2.539 430 H HA 0.000 4.557 4.556 0.001 0.000 0.296 430 H CA 0.000 56.096 56.048 0.081 0.000 1.023 430 H CB 0.000 29.796 29.762 0.056 0.000 1.292 430 H HN 0.000 nan 8.280 nan 0.000 0.496