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 2j6i_1_C DATA FIRST_RESID 1 DATA SEQUENCE AKIVLVLYDA GKHAADEEKL YGCTENKLGI ANWLKDQGHE LITTSDKEGX DATA SEQUENCE NSVLDQHIPD ADIIITTPFH PAYITKERID KAKKLKLVVV AGVGSDHIDL DATA SEQUENCE DYINQTGKKI SVLEVTGSNV VSVAEHVVMT MLVLVRNFVP AHEQIINHDW DATA SEQUENCE EVAAIAKDAY DIEGKTIATI GAGRIGYRVL ERLVPFNPKE LLYYDYQALP DATA SEQUENCE KDAEEKVGAR RVENIEELVA QADIVTVNAP LHAGTKGLIN KELLSKFKKG DATA SEQUENCE AWLVNTARGA ICVAEDVAAA LESGQLRGYG GDVWFPQPAP KDHPWRDMRN DATA SEQUENCE KYGAGNAMTP HYSGTTLDAQ TRYAQGTVNI LESFFTGKFD YRPQDIILLN DATA SEQUENCE GEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.696 177.584 0.186 0.000 1.274 1 A CA 0.000 52.231 52.037 0.324 0.000 0.836 1 A CB 0.000 19.141 19.000 0.236 0.000 0.831 2 K N 1.504 121.984 120.400 0.134 0.000 2.267 2 K HA 0.665 4.984 4.320 -0.001 0.000 0.282 2 K C -1.414 175.223 176.600 0.061 0.000 1.078 2 K CA -0.250 56.087 56.287 0.084 0.000 0.903 2 K CB 0.185 32.734 32.500 0.081 0.000 1.111 2 K HN 0.379 nan 8.250 nan 0.000 0.475 3 I N 4.767 125.358 120.570 0.034 0.000 2.362 3 I HA 0.210 4.379 4.170 -0.001 0.000 0.289 3 I C -0.695 175.414 176.117 -0.013 0.000 0.994 3 I CA -1.130 60.177 61.300 0.012 0.000 1.158 3 I CB 1.965 39.978 38.000 0.021 0.000 1.315 3 I HN 0.231 nan 8.210 nan 0.000 0.451 4 V N 7.062 126.969 119.914 -0.012 0.000 2.370 4 V HA 0.334 4.454 4.120 -0.001 0.000 0.279 4 V C -0.358 175.733 176.094 -0.005 0.000 1.029 4 V CA -0.588 61.702 62.300 -0.016 0.000 0.870 4 V CB 1.604 33.436 31.823 0.015 0.000 0.984 4 V HN 0.397 nan 8.190 nan 0.000 0.451 5 L N 7.444 128.666 121.223 -0.002 0.000 2.316 5 L HA 0.629 4.968 4.340 -0.001 0.000 0.280 5 L C -0.489 176.394 176.870 0.022 0.000 1.006 5 L CA -0.027 54.819 54.840 0.011 0.000 0.836 5 L CB 1.660 43.731 42.059 0.020 0.000 1.221 5 L HN 0.410 nan 8.230 nan 0.000 0.418 6 V N 7.100 127.030 119.914 0.026 0.000 2.328 6 V HA 0.555 4.675 4.120 -0.001 0.000 0.278 6 V C 0.076 176.212 176.094 0.070 0.000 1.021 6 V CA -0.309 62.024 62.300 0.056 0.000 0.838 6 V CB 1.058 32.902 31.823 0.036 0.000 0.999 6 V HN 0.691 nan 8.190 nan 0.000 0.447 7 L N 4.167 125.443 121.223 0.089 0.000 2.397 7 L HA 0.634 4.974 4.340 -0.001 0.000 0.251 7 L C -0.612 176.214 176.870 -0.075 0.000 1.064 7 L CA -1.153 53.680 54.840 -0.013 0.000 0.859 7 L CB 2.181 44.175 42.059 -0.109 0.000 1.468 7 L HN 0.683 nan 8.230 nan 0.000 0.411 8 Y N -1.946 118.221 120.300 -0.223 0.000 2.300 8 Y HA 0.380 4.922 4.550 -0.015 0.000 0.328 8 Y C -0.507 175.268 175.900 -0.207 0.000 1.270 8 Y CA -1.134 56.658 58.100 -0.514 0.000 1.352 8 Y CB 0.306 38.474 38.460 -0.487 0.000 1.286 8 Y HN 0.339 nan 8.280 nan 0.000 0.536 9 D N 1.493 121.950 120.400 0.096 0.000 2.316 9 D HA 0.231 4.870 4.640 -0.001 0.000 0.245 9 D C 0.419 176.796 176.300 0.129 0.000 1.171 9 D CA 0.051 54.113 54.000 0.103 0.000 0.856 9 D CB 1.808 42.629 40.800 0.036 0.000 1.090 9 D HN 0.824 nan 8.370 nan 0.000 0.476 10 A N 2.616 125.546 122.820 0.182 0.000 2.123 10 A HA 0.307 4.627 4.320 -0.001 0.000 0.214 10 A C 1.469 179.102 177.584 0.081 0.000 1.152 10 A CA 1.020 53.148 52.037 0.151 0.000 0.728 10 A CB -0.436 18.693 19.000 0.214 0.000 0.814 10 A HN 0.779 nan 8.150 nan 0.000 0.464 11 G N -0.192 108.622 108.800 0.023 0.000 2.574 11 G HA2 -0.415 3.544 3.960 -0.001 0.000 0.286 11 G HA3 -0.415 3.544 3.960 -0.001 0.000 0.286 11 G C 0.837 175.673 174.900 -0.107 0.000 1.212 11 G CA 0.832 45.901 45.100 -0.051 0.000 0.979 11 G HN 0.358 nan 8.290 nan 0.000 0.557 12 K N 0.293 120.551 120.400 -0.236 0.000 2.218 12 K HA -0.053 4.266 4.320 -0.001 0.000 0.205 12 K C 2.173 178.629 176.600 -0.240 0.000 1.046 12 K CA 1.984 58.112 56.287 -0.264 0.000 0.933 12 K CB -0.361 31.931 32.500 -0.346 0.000 0.728 12 K HN 0.626 nan 8.250 nan 0.000 0.454 13 H N -1.265 117.786 119.070 -0.033 0.000 2.491 13 H HA 0.069 4.626 4.556 0.002 0.000 0.290 13 H C 1.555 176.867 175.328 -0.026 0.000 1.050 13 H CA 1.254 57.279 56.048 -0.037 0.000 1.309 13 H CB -0.008 29.721 29.762 -0.055 0.000 1.392 13 H HN 0.210 nan 8.280 nan 0.000 0.554 14 A N 0.784 123.643 122.820 0.065 0.000 2.208 14 A HA 0.262 4.582 4.320 -0.001 0.000 0.209 14 A C 2.510 180.092 177.584 -0.004 0.000 1.161 14 A CA 0.726 52.780 52.037 0.028 0.000 0.782 14 A CB -0.260 18.760 19.000 0.034 0.000 0.816 14 A HN 0.365 nan 8.150 nan 0.000 0.477 15 A N 1.062 123.873 122.820 -0.016 0.000 1.972 15 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 15 A C 1.265 178.838 177.584 -0.019 0.000 1.169 15 A CA 1.744 53.767 52.037 -0.023 0.000 0.635 15 A CB -0.327 18.652 19.000 -0.036 0.000 0.810 15 A HN 0.578 nan 8.150 nan 0.000 0.446 16 D N -2.184 118.207 120.400 -0.015 0.000 2.535 16 D HA 0.363 5.002 4.640 -0.001 0.000 0.229 16 D C -0.099 176.188 176.300 -0.022 0.000 1.238 16 D CA -0.047 53.945 54.000 -0.014 0.000 0.824 16 D CB 0.436 41.234 40.800 -0.004 0.000 1.045 16 D HN 0.179 nan 8.370 nan 0.000 0.500 17 E N 0.700 120.878 120.200 -0.037 0.000 2.448 17 E HA 0.129 4.479 4.350 -0.001 0.000 0.288 17 E C 0.220 176.746 176.600 -0.124 0.000 0.936 17 E CA -0.203 56.158 56.400 -0.066 0.000 0.809 17 E CB 1.009 30.678 29.700 -0.051 0.000 1.408 17 E HN -0.141 nan 8.360 nan 0.000 0.393 18 E N 2.886 122.999 120.200 -0.145 0.000 2.152 18 E HA -0.053 4.296 4.350 -0.001 0.000 0.192 18 E C 0.537 176.815 176.600 -0.536 0.000 0.983 18 E CA 0.746 57.011 56.400 -0.225 0.000 0.818 18 E CB 0.357 29.982 29.700 -0.124 0.000 0.758 18 E HN 0.421 nan 8.360 nan 0.000 0.467 19 K N 0.176 120.302 120.400 -0.457 0.000 2.504 19 K HA -0.057 4.263 4.320 -0.001 0.000 0.195 19 K C 0.760 177.017 176.600 -0.571 0.000 1.036 19 K CA -0.128 55.781 56.287 -0.630 0.000 0.984 19 K CB 0.012 32.402 32.500 -0.184 0.000 0.788 19 K HN -0.044 nan 8.250 nan 0.000 0.488 20 L N 1.713 122.708 121.223 -0.379 0.000 2.416 20 L HA 0.020 4.359 4.340 -0.001 0.000 0.243 20 L C 0.216 176.992 176.870 -0.157 0.000 1.373 20 L CA 0.412 55.146 54.840 -0.178 0.000 1.227 20 L CB -0.644 41.376 42.059 -0.065 0.000 1.428 20 L HN 0.117 nan 8.230 nan 0.000 0.425 21 Y N 0.604 120.907 120.300 0.004 0.000 2.293 21 Y HA -0.018 4.538 4.550 0.011 0.000 0.291 21 Y C 2.112 178.010 175.900 -0.004 0.000 1.137 21 Y CA 0.828 58.934 58.100 0.010 0.000 1.202 21 Y CB -0.029 38.442 38.460 0.018 0.000 0.990 21 Y HN 0.560 nan 8.280 nan 0.000 0.537 22 G N -0.247 108.613 108.800 0.100 0.000 3.414 22 G HA2 0.234 4.193 3.960 -0.001 0.000 0.258 22 G HA3 0.234 4.193 3.960 -0.001 0.000 0.258 22 G C -0.198 174.551 174.900 -0.250 0.000 1.348 22 G CA 0.092 45.171 45.100 -0.035 0.000 1.319 22 G HN 0.372 nan 8.290 nan 0.000 0.555 23 C N -2.359 116.870 119.300 -0.118 0.000 2.971 23 C HA 0.739 5.199 4.460 -0.001 0.000 0.310 23 C C 1.882 176.864 174.990 -0.014 0.000 1.285 23 C CA 0.112 59.066 59.018 -0.107 0.000 1.593 23 C CB 1.381 29.181 27.740 0.100 0.000 2.076 23 C HN 0.311 nan 8.230 nan 0.000 0.472 24 T N -1.557 113.004 114.554 0.012 0.000 2.929 24 T HA -0.132 4.217 4.350 -0.001 0.000 0.271 24 T C 0.992 175.715 174.700 0.038 0.000 1.085 24 T CA 2.086 64.203 62.100 0.027 0.000 1.125 24 T CB -0.457 68.431 68.868 0.034 0.000 0.874 24 T HN 0.835 nan 8.240 nan 0.000 0.494 25 E N 1.484 121.710 120.200 0.044 0.000 2.112 25 E HA 0.063 4.412 4.350 -0.001 0.000 0.190 25 E C 2.027 178.653 176.600 0.043 0.000 0.979 25 E CA 0.806 57.230 56.400 0.039 0.000 0.814 25 E CB -0.041 29.680 29.700 0.035 0.000 0.762 25 E HN 0.476 nan 8.360 nan 0.000 0.460 26 N N 0.011 118.742 118.700 0.051 0.000 2.322 26 N HA 0.071 4.811 4.740 -0.001 0.000 0.181 26 N C -0.484 175.099 175.510 0.121 0.000 1.088 26 N CA 0.191 53.285 53.050 0.073 0.000 0.885 26 N CB 0.519 39.028 38.487 0.037 0.000 1.013 26 N HN -0.007 nan 8.380 nan 0.000 0.472 27 K N 0.970 121.427 120.400 0.096 0.000 3.077 27 K HA -0.178 4.142 4.320 -0.001 0.000 0.264 27 K C -0.270 176.410 176.600 0.133 0.000 1.008 27 K CA 0.238 56.584 56.287 0.097 0.000 0.740 27 K CB -1.783 30.770 32.500 0.089 0.000 1.273 27 K HN 0.201 nan 8.250 nan 0.000 0.477 28 L N -2.814 118.508 121.223 0.166 0.000 4.429 28 L HA -0.321 4.019 4.340 -0.001 0.000 0.422 28 L C 1.042 177.990 176.870 0.130 0.000 1.149 28 L CA 0.902 55.840 54.840 0.164 0.000 0.972 28 L CB -2.042 40.078 42.059 0.102 0.000 2.059 28 L HN 0.805 nan 8.230 nan 0.000 0.870 29 G N 0.454 109.401 108.800 0.245 0.000 2.203 29 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.263 29 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.263 29 G C 0.591 175.579 174.900 0.147 0.000 1.012 29 G CA 0.702 45.923 45.100 0.201 0.000 0.749 29 G HN 0.924 nan 8.290 nan 0.000 0.512 30 I N -3.783 116.900 120.570 0.187 0.000 4.082 30 I HA 0.671 4.841 4.170 -0.001 0.000 0.337 30 I C 2.058 178.347 176.117 0.287 0.000 1.352 30 I CA 0.691 62.174 61.300 0.304 0.000 1.097 30 I CB 0.000 38.230 38.000 0.383 0.000 1.048 30 I HN 0.096 nan 8.210 nan 0.000 0.393 31 A N 2.441 125.374 122.820 0.188 0.000 1.883 31 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 31 A C 1.949 179.611 177.584 0.130 0.000 1.186 31 A CA 2.227 54.344 52.037 0.134 0.000 0.624 31 A CB -0.752 18.307 19.000 0.099 0.000 0.822 31 A HN 0.519 nan 8.150 nan 0.000 0.444 32 N N -1.531 117.261 118.700 0.152 0.000 2.142 32 N HA -0.157 4.583 4.740 -0.001 0.000 0.186 32 N C 1.309 176.932 175.510 0.189 0.000 1.023 32 N CA 1.389 54.522 53.050 0.138 0.000 0.852 32 N CB -0.573 37.991 38.487 0.128 0.000 0.998 32 N HN 0.765 nan 8.380 nan 0.000 0.424 33 W N 1.980 123.316 121.300 0.060 0.000 2.335 33 W HA -0.054 4.602 4.660 -0.007 0.000 0.311 33 W C 1.751 178.328 176.519 0.097 0.000 1.213 33 W CA 1.168 58.557 57.345 0.074 0.000 1.274 33 W CB -0.616 28.896 29.460 0.088 0.000 1.148 33 W HN -0.009 nan 8.180 nan 0.000 0.498 34 L N 0.777 121.961 121.223 -0.066 0.000 2.005 34 L HA -0.226 4.113 4.340 -0.001 0.000 0.207 34 L C 2.842 179.636 176.870 -0.125 0.000 1.072 34 L CA 1.873 56.592 54.840 -0.202 0.000 0.744 34 L CB -1.276 40.748 42.059 -0.058 0.000 0.895 34 L HN -0.071 nan 8.230 nan 0.000 0.433 35 K N 0.554 120.927 120.400 -0.046 0.000 2.059 35 K HA -0.260 4.060 4.320 -0.001 0.000 0.212 35 K C 1.422 177.971 176.600 -0.084 0.000 1.050 35 K CA 2.200 58.459 56.287 -0.048 0.000 0.927 35 K CB -0.303 32.196 32.500 -0.003 0.000 0.714 35 K HN 0.309 nan 8.250 nan 0.000 0.447 36 D N 0.430 120.795 120.400 -0.059 0.000 2.347 36 D HA -0.066 4.574 4.640 -0.001 0.000 0.215 36 D C 1.481 177.707 176.300 -0.123 0.000 0.976 36 D CA 0.568 54.537 54.000 -0.052 0.000 0.884 36 D CB 0.270 41.087 40.800 0.029 0.000 0.915 36 D HN 0.291 nan 8.370 nan 0.000 0.526 37 Q N -0.541 119.111 119.800 -0.247 0.000 2.319 37 Q HA 0.196 4.536 4.340 -0.001 0.000 0.202 37 Q C 1.099 176.726 176.000 -0.622 0.000 0.896 37 Q CA 0.163 55.727 55.803 -0.399 0.000 0.942 37 Q CB 1.098 29.526 28.738 -0.517 0.000 1.083 37 Q HN 0.294 nan 8.270 nan 0.000 0.510 38 G N 1.255 109.787 108.800 -0.447 0.000 2.143 38 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.249 38 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.249 38 G C 0.008 174.637 174.900 -0.451 0.000 0.981 38 G CA -0.088 44.768 45.100 -0.406 0.000 0.665 38 G HN 0.378 nan 8.290 nan 0.000 0.528 39 H N 0.215 119.133 119.070 -0.253 0.000 2.482 39 H HA 0.490 5.044 4.556 -0.002 0.000 0.344 39 H C 0.131 175.385 175.328 -0.122 0.000 1.151 39 H CA -0.164 55.754 56.048 -0.216 0.000 1.300 39 H CB 1.448 31.021 29.762 -0.314 0.000 1.494 39 H HN 0.434 nan 8.280 nan 0.000 0.542 40 E N 2.362 122.596 120.200 0.058 0.000 2.081 40 E HA 0.211 4.561 4.350 -0.001 0.000 0.281 40 E C -1.141 175.467 176.600 0.014 0.000 0.986 40 E CA -0.828 55.584 56.400 0.019 0.000 0.796 40 E CB 0.564 30.273 29.700 0.015 0.000 1.085 40 E HN 0.212 nan 8.360 nan 0.000 0.398 41 L N 6.862 128.085 121.223 -0.001 0.000 2.265 41 L HA 0.354 4.694 4.340 -0.001 0.000 0.289 41 L C -1.172 175.668 176.870 -0.049 0.000 1.033 41 L CA -0.504 54.330 54.840 -0.009 0.000 0.814 41 L CB 0.976 43.045 42.059 0.018 0.000 1.203 41 L HN 0.540 nan 8.230 nan 0.000 0.423 42 I N 4.785 125.296 120.570 -0.097 0.000 2.297 42 I HA 0.264 4.433 4.170 -0.001 0.000 0.291 42 I C -0.016 176.055 176.117 -0.077 0.000 1.033 42 I CA -0.058 61.145 61.300 -0.162 0.000 1.253 42 I CB 0.931 38.697 38.000 -0.390 0.000 1.396 42 I HN 0.563 nan 8.210 nan 0.000 0.476 43 T N 4.762 119.293 114.554 -0.038 0.000 2.758 43 T HA 0.491 4.841 4.350 -0.001 0.000 0.285 43 T C 0.211 174.919 174.700 0.013 0.000 0.981 43 T CA -0.391 61.708 62.100 -0.000 0.000 0.965 43 T CB 1.762 70.640 68.868 0.017 0.000 0.927 43 T HN 0.646 nan 8.240 nan 0.000 0.448 44 T N 0.359 114.933 114.554 0.033 0.000 2.868 44 T HA 0.466 4.815 4.350 -0.001 0.000 0.306 44 T C 0.757 175.512 174.700 0.092 0.000 1.224 44 T CA -0.448 61.688 62.100 0.059 0.000 1.012 44 T CB 1.404 70.314 68.868 0.070 0.000 1.221 44 T HN 0.482 nan 8.240 nan 0.000 0.499 45 S N 1.305 117.072 115.700 0.111 0.000 2.523 45 S HA 0.214 4.684 4.470 -0.001 0.000 0.217 45 S C 0.238 174.991 174.600 0.254 0.000 0.996 45 S CA -0.135 58.182 58.200 0.196 0.000 0.921 45 S CB 0.066 63.318 63.200 0.086 0.000 0.829 45 S HN 0.644 nan 8.310 nan 0.000 0.495 46 D N 2.940 123.430 120.400 0.150 0.000 2.374 46 D HA 0.241 4.880 4.640 -0.001 0.000 0.240 46 D C 0.724 177.083 176.300 0.099 0.000 1.229 46 D CA -0.023 54.049 54.000 0.121 0.000 0.895 46 D CB 0.717 41.574 40.800 0.094 0.000 1.046 46 D HN 0.612 nan 8.370 nan 0.000 0.498 47 K N 1.780 122.228 120.400 0.081 0.000 2.521 47 K HA 0.199 4.519 4.320 -0.001 0.000 0.213 47 K C -0.209 176.418 176.600 0.045 0.000 1.223 47 K CA -0.401 55.908 56.287 0.036 0.000 1.013 47 K CB 0.673 33.142 32.500 -0.051 0.000 1.017 47 K HN 0.040 nan 8.250 nan 0.000 0.591 48 E N 1.537 121.771 120.200 0.057 0.000 2.171 48 E HA 0.462 4.811 4.350 -0.001 0.000 0.271 48 E C 0.168 176.800 176.600 0.054 0.000 0.916 48 E CA -0.067 56.373 56.400 0.066 0.000 0.774 48 E CB 1.774 31.515 29.700 0.069 0.000 1.128 48 E HN 0.438 nan 8.360 nan 0.000 0.403 52 S N -1.177 114.544 115.700 0.034 0.000 2.600 52 S HA 0.308 4.778 4.470 -0.001 0.000 0.265 52 S C 1.466 176.102 174.600 0.061 0.000 1.325 52 S CA -0.689 57.542 58.200 0.051 0.000 1.002 52 S CB 1.468 64.703 63.200 0.059 0.000 0.921 52 S HN 0.008 nan 8.310 nan 0.000 0.554 53 V N 1.509 121.477 119.914 0.091 0.000 2.407 53 V HA -0.133 3.987 4.120 -0.001 0.000 0.248 53 V C 2.357 178.572 176.094 0.201 0.000 1.055 53 V CA 1.864 64.255 62.300 0.150 0.000 1.049 53 V CB -1.167 30.754 31.823 0.164 0.000 0.662 53 V HN 0.842 nan 8.190 nan 0.000 0.455 54 L N 0.616 121.921 121.223 0.136 0.000 1.990 54 L HA -0.238 4.102 4.340 -0.001 0.000 0.213 54 L C 2.109 179.041 176.870 0.103 0.000 1.072 54 L CA 2.258 57.170 54.840 0.119 0.000 0.755 54 L CB -1.056 41.049 42.059 0.077 0.000 0.889 54 L HN 0.323 nan 8.230 nan 0.000 0.432 55 D N -0.939 119.501 120.400 0.067 0.000 2.219 55 D HA -0.181 4.458 4.640 -0.001 0.000 0.205 55 D C 2.166 178.466 176.300 -0.001 0.000 0.970 55 D CA 1.132 55.154 54.000 0.036 0.000 0.851 55 D CB -0.006 40.811 40.800 0.028 0.000 0.943 55 D HN 0.606 nan 8.370 nan 0.000 0.488 56 Q N -0.600 119.176 119.800 -0.039 0.000 2.297 56 Q HA -0.075 4.265 4.340 -0.001 0.000 0.204 56 Q C 1.295 177.097 176.000 -0.330 0.000 0.962 56 Q CA 0.786 56.471 55.803 -0.197 0.000 0.879 56 Q CB 0.223 28.796 28.738 -0.275 0.000 0.947 56 Q HN 0.489 nan 8.270 nan 0.000 0.462 57 H N -1.097 117.989 119.070 0.026 0.000 2.827 57 H HA 0.127 4.683 4.556 0.001 0.000 0.269 57 H C 1.769 177.113 175.328 0.026 0.000 1.031 57 H CA -0.170 55.894 56.048 0.027 0.000 1.202 57 H CB 0.817 30.596 29.762 0.028 0.000 1.511 57 H HN 0.144 nan 8.280 nan 0.000 0.517 58 I N 1.904 122.536 120.570 0.104 0.000 2.087 58 I HA -0.204 3.966 4.170 -0.001 0.000 0.240 58 I C -0.508 175.644 176.117 0.059 0.000 1.054 58 I CA 1.625 62.968 61.300 0.071 0.000 1.311 58 I CB -1.864 36.166 38.000 0.050 0.000 1.024 58 I HN 0.158 nan 8.210 nan 0.000 0.402 59 P HA -0.136 nan 4.420 nan 0.000 0.218 59 P C 0.536 177.864 177.300 0.047 0.000 1.146 59 P CA 1.666 64.787 63.100 0.035 0.000 0.813 59 P CB -0.148 31.563 31.700 0.018 0.000 0.778 60 D N -2.713 117.725 120.400 0.063 0.000 2.540 60 D HA 0.167 4.807 4.640 -0.001 0.000 0.229 60 D C 0.133 176.485 176.300 0.086 0.000 1.250 60 D CA -0.387 53.656 54.000 0.072 0.000 0.817 60 D CB -0.324 40.517 40.800 0.069 0.000 1.060 60 D HN -0.063 nan 8.370 nan 0.000 0.508 61 A N 0.947 123.818 122.820 0.085 0.000 2.454 61 A HA 0.170 4.489 4.320 -0.001 0.000 0.260 61 A C 0.903 178.524 177.584 0.060 0.000 1.106 61 A CA -0.199 51.882 52.037 0.073 0.000 0.780 61 A CB 0.484 19.523 19.000 0.064 0.000 1.044 61 A HN 0.024 nan 8.150 nan 0.000 0.498 62 D N 1.724 122.166 120.400 0.071 0.000 2.137 62 D HA 0.033 4.672 4.640 -0.001 0.000 0.202 62 D C 0.285 176.569 176.300 -0.027 0.000 0.970 62 D CA 1.485 55.532 54.000 0.079 0.000 0.837 62 D CB 0.173 41.079 40.800 0.176 0.000 0.981 62 D HN 0.592 nan 8.370 nan 0.000 0.475 63 I N 0.832 121.366 120.570 -0.061 0.000 2.545 63 I HA 0.328 4.498 4.170 -0.001 0.000 0.292 63 I C -0.666 175.401 176.117 -0.083 0.000 1.040 63 I CA -0.655 60.549 61.300 -0.160 0.000 1.068 63 I CB 2.799 40.657 38.000 -0.236 0.000 1.251 63 I HN -0.288 nan 8.210 nan 0.000 0.424 64 I N 6.478 126.997 120.570 -0.086 0.000 2.418 64 I HA 0.444 4.614 4.170 -0.001 0.000 0.287 64 I C -0.585 175.503 176.117 -0.048 0.000 1.008 64 I CA -0.386 60.889 61.300 -0.043 0.000 1.104 64 I CB 1.730 39.719 38.000 -0.018 0.000 1.264 64 I HN 0.333 nan 8.210 nan 0.000 0.438 65 I N 5.685 126.238 120.570 -0.028 0.000 2.377 65 I HA 0.460 4.630 4.170 -0.001 0.000 0.293 65 I C 0.294 176.410 176.117 -0.002 0.000 0.987 65 I CA -0.283 61.005 61.300 -0.020 0.000 1.185 65 I CB 1.828 39.822 38.000 -0.010 0.000 1.341 65 I HN 0.582 nan 8.210 nan 0.000 0.455 66 T N 0.792 115.350 114.554 0.007 0.000 2.907 66 T HA 0.620 4.969 4.350 -0.001 0.000 0.290 66 T C -0.514 174.169 174.700 -0.028 0.000 1.066 66 T CA -0.773 61.332 62.100 0.008 0.000 1.012 66 T CB 2.211 71.151 68.868 0.120 0.000 1.184 66 T HN 0.542 nan 8.240 nan 0.000 0.522 67 T N 0.688 115.185 114.554 -0.095 0.000 2.912 67 T HA 0.571 4.920 4.350 -0.001 0.000 0.299 67 T C -2.268 172.291 174.700 -0.234 0.000 1.052 67 T CA -1.951 60.092 62.100 -0.095 0.000 0.996 67 T CB 1.550 70.415 68.868 -0.006 0.000 1.070 67 T HN 0.380 nan 8.240 nan 0.000 0.465 68 P HA 0.118 nan 4.420 nan 0.000 0.226 68 P C 0.651 177.706 177.300 -0.408 0.000 1.153 68 P CA 0.698 63.554 63.100 -0.407 0.000 0.777 68 P CB -0.072 31.382 31.700 -0.410 0.000 0.794 69 F N -2.714 117.228 119.950 -0.014 0.000 2.797 69 F HA 0.147 4.675 4.527 0.002 0.000 0.302 69 F C 0.934 176.864 175.800 0.217 0.000 1.130 69 F CA 0.465 58.522 58.000 0.095 0.000 1.387 69 F CB -0.279 38.767 39.000 0.077 0.000 1.107 69 F HN -0.007 nan 8.300 nan 0.000 0.577 70 H N -0.208 118.894 119.070 0.054 0.000 2.922 70 H HA 0.221 4.781 4.556 0.007 0.000 0.219 70 H C -2.954 172.267 175.328 -0.178 0.000 1.356 70 H CA -2.078 53.981 56.048 0.019 0.000 1.424 70 H CB 0.603 30.430 29.762 0.107 0.000 2.045 70 H HN -0.245 nan 8.280 nan 0.000 0.595 71 P HA 0.247 nan 4.420 nan 0.000 0.276 71 P C -0.172 176.642 177.300 -0.810 0.000 1.264 71 P CA -0.227 62.426 63.100 -0.745 0.000 0.769 71 P CB 1.036 32.210 31.700 -0.877 0.000 0.840 72 A N 4.832 127.369 122.820 -0.471 0.000 2.451 72 A HA 0.180 4.499 4.320 -0.001 0.000 0.266 72 A C -0.399 177.057 177.584 -0.212 0.000 1.119 72 A CA -0.259 51.601 52.037 -0.295 0.000 0.786 72 A CB -0.660 18.285 19.000 -0.093 0.000 1.061 72 A HN 0.485 nan 8.150 nan 0.000 0.503 73 Y N 3.462 123.797 120.300 0.060 0.000 2.539 73 Y HA 0.163 4.714 4.550 0.002 0.000 0.352 73 Y C 0.484 176.416 175.900 0.054 0.000 1.004 73 Y CA -0.524 57.624 58.100 0.081 0.000 1.278 73 Y CB 0.398 38.884 38.460 0.044 0.000 1.136 73 Y HN 0.428 nan 8.280 nan 0.000 0.528 74 I N 4.786 125.453 120.570 0.162 0.000 2.227 74 I HA 0.036 4.205 4.170 -0.001 0.000 0.297 74 I C 0.780 176.942 176.117 0.076 0.000 1.173 74 I CA -0.301 61.050 61.300 0.084 0.000 1.356 74 I CB -1.234 36.784 38.000 0.029 0.000 1.485 74 I HN 0.530 nan 8.210 nan 0.000 0.604 75 T N 0.683 115.280 114.554 0.072 0.000 2.847 75 T HA 0.250 4.600 4.350 -0.001 0.000 0.279 75 T C 1.307 175.981 174.700 -0.042 0.000 0.984 75 T CA -0.645 61.467 62.100 0.019 0.000 0.988 75 T CB 1.954 70.826 68.868 0.007 0.000 1.040 75 T HN 0.506 nan 8.240 nan 0.000 0.528 76 K N 0.494 120.789 120.400 -0.175 0.000 2.020 76 K HA -0.257 4.063 4.320 -0.001 0.000 0.212 76 K C 1.987 178.436 176.600 -0.252 0.000 1.050 76 K CA 2.275 58.287 56.287 -0.458 0.000 0.929 76 K CB -0.372 31.692 32.500 -0.727 0.000 0.714 76 K HN 0.731 nan 8.250 nan 0.000 0.443 77 E N 0.309 120.413 120.200 -0.159 0.000 2.070 77 E HA -0.195 4.154 4.350 -0.001 0.000 0.197 77 E C 2.169 178.752 176.600 -0.027 0.000 1.004 77 E CA 1.671 58.023 56.400 -0.080 0.000 0.805 77 E CB -0.143 29.524 29.700 -0.054 0.000 0.744 77 E HN 0.308 nan 8.360 nan 0.000 0.451 78 R N 0.075 120.571 120.500 -0.007 0.000 2.075 78 R HA -0.030 4.309 4.340 -0.001 0.000 0.232 78 R C 2.500 178.824 176.300 0.040 0.000 1.126 78 R CA 1.290 57.404 56.100 0.024 0.000 0.963 78 R CB -0.462 29.861 30.300 0.039 0.000 0.858 78 R HN 0.213 nan 8.270 nan 0.000 0.435 79 I N 1.133 121.738 120.570 0.057 0.000 2.226 79 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 79 I C 1.652 177.837 176.117 0.112 0.000 1.100 79 I CA 1.283 62.645 61.300 0.103 0.000 1.374 79 I CB -0.320 37.797 38.000 0.194 0.000 1.057 79 I HN 0.077 nan 8.210 nan 0.000 0.413 80 D N 1.152 121.622 120.400 0.116 0.000 2.104 80 D HA -0.190 4.450 4.640 -0.001 0.000 0.194 80 D C 2.126 178.462 176.300 0.059 0.000 0.994 80 D CA 1.371 55.431 54.000 0.100 0.000 0.830 80 D CB -0.219 40.620 40.800 0.066 0.000 0.959 80 D HN 0.317 nan 8.370 nan 0.000 0.452 81 K N 0.168 120.592 120.400 0.042 0.000 2.365 81 K HA 0.117 4.436 4.320 -0.001 0.000 0.199 81 K C 0.748 177.371 176.600 0.037 0.000 1.045 81 K CA 0.396 56.702 56.287 0.032 0.000 0.962 81 K CB 0.289 32.803 32.500 0.023 0.000 0.759 81 K HN -0.027 nan 8.250 nan 0.000 0.469 82 A N 1.733 124.580 122.820 0.045 0.000 3.056 82 A HA 0.103 4.422 4.320 -0.001 0.000 0.274 82 A C 0.319 177.929 177.584 0.044 0.000 1.661 82 A CA -0.199 51.864 52.037 0.044 0.000 1.363 82 A CB -0.100 18.925 19.000 0.043 0.000 1.139 82 A HN 0.096 nan 8.150 nan 0.000 0.598 83 K N 0.233 120.658 120.400 0.042 0.000 2.365 83 K HA -0.042 4.277 4.320 -0.001 0.000 0.199 83 K C 0.913 177.540 176.600 0.045 0.000 1.045 83 K CA 1.127 57.438 56.287 0.040 0.000 0.962 83 K CB 0.098 32.620 32.500 0.036 0.000 0.759 83 K HN 0.431 nan 8.250 nan 0.000 0.469 84 K N -0.057 120.374 120.400 0.053 0.000 2.374 84 K HA 0.163 4.482 4.320 -0.001 0.000 0.202 84 K C -0.502 176.141 176.600 0.071 0.000 1.040 84 K CA -0.277 56.051 56.287 0.067 0.000 1.085 84 K CB 0.472 33.017 32.500 0.076 0.000 0.873 84 K HN -0.059 nan 8.250 nan 0.000 0.539 85 L N 1.696 122.948 121.223 0.049 0.000 2.562 85 L HA -0.001 4.339 4.340 -0.001 0.000 0.271 85 L C 0.354 177.241 176.870 0.028 0.000 1.167 85 L CA 1.059 55.915 54.840 0.028 0.000 0.917 85 L CB 0.342 42.411 42.059 0.016 0.000 1.187 85 L HN 0.084 nan 8.230 nan 0.000 0.482 86 K N 4.293 124.709 120.400 0.027 0.000 2.399 86 K HA 0.316 4.635 4.320 -0.001 0.000 0.196 86 K C -0.814 175.758 176.600 -0.046 0.000 1.103 86 K CA -0.179 56.147 56.287 0.066 0.000 0.986 86 K CB 0.586 33.260 32.500 0.291 0.000 0.952 86 K HN 0.434 nan 8.250 nan 0.000 0.541 87 L N 0.697 121.799 121.223 -0.200 0.000 2.493 87 L HA 0.411 4.750 4.340 -0.001 0.000 0.265 87 L C -1.839 174.898 176.870 -0.222 0.000 0.954 87 L CA -0.772 53.896 54.840 -0.287 0.000 0.844 87 L CB 2.308 43.989 42.059 -0.629 0.000 1.302 87 L HN -0.279 nan 8.230 nan 0.000 0.405 88 V N 5.277 125.088 119.914 -0.173 0.000 2.487 88 V HA 0.670 4.790 4.120 -0.001 0.000 0.298 88 V C -0.528 175.485 176.094 -0.134 0.000 1.028 88 V CA -0.664 61.558 62.300 -0.130 0.000 0.860 88 V CB 1.880 33.644 31.823 -0.099 0.000 0.991 88 V HN 0.539 nan 8.190 nan 0.000 0.427 89 V N 5.050 124.900 119.914 -0.107 0.000 2.581 89 V HA 0.524 4.644 4.120 -0.001 0.000 0.303 89 V C -0.238 175.828 176.094 -0.046 0.000 1.041 89 V CA -0.744 61.501 62.300 -0.091 0.000 0.907 89 V CB 2.146 33.919 31.823 -0.084 0.000 0.994 89 V HN 0.596 nan 8.190 nan 0.000 0.442 90 V N 3.294 123.180 119.914 -0.046 0.000 2.347 90 V HA 0.522 4.641 4.120 -0.001 0.000 0.280 90 V C 0.688 176.736 176.094 -0.078 0.000 1.021 90 V CA -0.500 61.783 62.300 -0.029 0.000 0.847 90 V CB 1.363 33.183 31.823 -0.004 0.000 0.990 90 V HN 0.996 nan 8.190 nan 0.000 0.444 91 A N 4.505 127.273 122.820 -0.087 0.000 2.990 91 A HA 0.725 5.044 4.320 -0.001 0.000 0.282 91 A C 0.950 178.293 177.584 -0.401 0.000 1.688 91 A CA 0.680 52.652 52.037 -0.108 0.000 1.391 91 A CB -0.838 18.151 19.000 -0.017 0.000 1.112 91 A HN 1.610 nan 8.150 nan 0.000 0.588 92 G N -0.870 107.597 108.800 -0.555 0.000 2.278 92 G HA2 0.328 4.287 3.960 -0.001 0.000 0.265 92 G HA3 0.328 4.287 3.960 -0.001 0.000 0.265 92 G C -1.331 173.357 174.900 -0.355 0.000 1.329 92 G CA -0.101 44.353 45.100 -1.077 0.000 1.017 92 G HN 1.049 nan 8.290 nan 0.000 0.472 93 V N 0.657 120.444 119.914 -0.211 0.000 2.623 93 V HA 0.866 4.986 4.120 -0.001 0.000 0.304 93 V C 0.506 176.589 176.094 -0.019 0.000 1.054 93 V CA 0.616 62.889 62.300 -0.045 0.000 0.882 93 V CB 1.045 32.894 31.823 0.042 0.000 1.002 93 V HN 2.688 nan 8.190 nan 0.000 0.424 94 G N 3.059 111.866 108.800 0.011 0.000 2.760 94 G HA2 0.283 4.243 3.960 -0.001 0.000 0.540 94 G HA3 0.283 4.243 3.960 -0.001 0.000 0.540 94 G C -0.220 174.740 174.900 0.100 0.000 1.476 94 G CA -0.016 45.110 45.100 0.043 0.000 0.949 94 G HN 1.359 nan 8.290 nan 0.000 0.633 95 S N 0.083 115.812 115.700 0.049 0.000 2.900 95 S HA 0.240 4.709 4.470 -0.001 0.000 0.253 95 S C 0.800 175.320 174.600 -0.134 0.000 1.029 95 S CA 0.704 58.842 58.200 -0.104 0.000 1.096 95 S CB 0.740 63.882 63.200 -0.098 0.000 1.067 95 S HN 0.367 nan 8.310 nan 0.000 0.610 96 D N 2.985 123.421 120.400 0.060 0.000 2.263 96 D HA -0.097 4.543 4.640 -0.001 0.000 0.208 96 D C 1.498 177.870 176.300 0.120 0.000 0.971 96 D CA 1.420 55.468 54.000 0.081 0.000 0.867 96 D CB -0.380 40.488 40.800 0.113 0.000 0.929 96 D HN 0.944 nan 8.370 nan 0.000 0.492 97 H N -1.515 117.619 119.070 0.106 0.000 2.556 97 H HA 0.257 4.813 4.556 0.001 0.000 0.268 97 H C 0.212 175.621 175.328 0.136 0.000 0.996 97 H CA -0.013 56.151 56.048 0.193 0.000 1.157 97 H CB -0.169 29.596 29.762 0.004 0.000 1.355 97 H HN 0.051 nan 8.280 nan 0.000 0.597 98 I N 1.207 121.619 120.570 -0.262 0.000 2.433 98 I HA 0.071 4.240 4.170 -0.001 0.000 0.292 98 I C -0.326 175.762 176.117 -0.048 0.000 1.001 98 I CA -0.983 60.216 61.300 -0.170 0.000 1.119 98 I CB 1.752 39.585 38.000 -0.278 0.000 1.289 98 I HN 0.075 nan 8.210 nan 0.000 0.438 99 D N 6.792 127.201 120.400 0.015 0.000 2.545 99 D HA 0.138 4.777 4.640 -0.001 0.000 0.227 99 D C 1.062 177.396 176.300 0.056 0.000 1.150 99 D CA 0.220 54.254 54.000 0.057 0.000 1.046 99 D CB 0.478 41.330 40.800 0.086 0.000 1.098 99 D HN 0.459 nan 8.370 nan 0.000 0.502 100 L N 1.474 122.711 121.223 0.023 0.000 2.083 100 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 100 L C 1.862 178.733 176.870 0.001 0.000 1.083 100 L CA 0.686 55.519 54.840 -0.012 0.000 0.752 100 L CB -0.199 41.886 42.059 0.043 0.000 0.899 100 L HN 0.157 nan 8.230 nan 0.000 0.433 101 D N -0.366 120.086 120.400 0.086 0.000 2.126 101 D HA -0.277 4.363 4.640 -0.001 0.000 0.190 101 D C 1.939 178.286 176.300 0.079 0.000 1.001 101 D CA 1.656 55.718 54.000 0.104 0.000 0.841 101 D CB -0.316 40.550 40.800 0.110 0.000 0.949 101 D HN 0.322 nan 8.370 nan 0.000 0.446 102 Y N 0.959 121.248 120.300 -0.019 0.000 2.200 102 Y HA -0.098 4.451 4.550 -0.001 0.000 0.290 102 Y C 2.169 178.041 175.900 -0.047 0.000 1.137 102 Y CA 1.082 59.167 58.100 -0.025 0.000 1.163 102 Y CB -0.395 38.053 38.460 -0.019 0.000 0.988 102 Y HN -0.040 nan 8.280 nan 0.000 0.518 103 I N 0.281 120.758 120.570 -0.157 0.000 2.179 103 I HA -0.346 3.823 4.170 -0.001 0.000 0.242 103 I C 2.288 178.237 176.117 -0.280 0.000 1.088 103 I CA 2.005 63.151 61.300 -0.257 0.000 1.357 103 I CB -0.564 37.342 38.000 -0.156 0.000 1.051 103 I HN 0.274 nan 8.210 nan 0.000 0.409 104 N N 0.748 119.292 118.700 -0.260 0.000 2.142 104 N HA -0.211 4.529 4.740 -0.001 0.000 0.186 104 N C 1.908 177.313 175.510 -0.174 0.000 1.023 104 N CA 1.468 54.352 53.050 -0.278 0.000 0.852 104 N CB -0.032 38.210 38.487 -0.409 0.000 0.998 104 N HN 0.295 nan 8.380 nan 0.000 0.424 105 Q N -1.102 118.617 119.800 -0.134 0.000 2.224 105 Q HA -0.067 4.272 4.340 -0.001 0.000 0.203 105 Q C 1.736 177.651 176.000 -0.141 0.000 0.970 105 Q CA 1.694 57.443 55.803 -0.090 0.000 0.865 105 Q CB -0.004 28.717 28.738 -0.028 0.000 0.922 105 Q HN 0.648 nan 8.270 nan 0.000 0.445 106 T N -4.022 110.374 114.554 -0.264 0.000 2.978 106 T HA 0.138 4.488 4.350 -0.001 0.000 0.262 106 T C 1.494 176.080 174.700 -0.190 0.000 1.063 106 T CA 0.653 62.588 62.100 -0.274 0.000 1.140 106 T CB 0.130 68.700 68.868 -0.496 0.000 0.886 106 T HN 0.390 nan 8.240 nan 0.000 0.470 107 G N 1.627 110.312 108.800 -0.192 0.000 2.132 107 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.234 107 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.234 107 G C -0.089 174.727 174.900 -0.139 0.000 0.989 107 G CA -0.087 44.926 45.100 -0.144 0.000 0.676 107 G HN 0.669 nan 8.290 nan 0.000 0.522 108 K N -0.132 120.164 120.400 -0.174 0.000 2.489 108 K HA 0.211 4.530 4.320 -0.001 0.000 0.278 108 K C 0.721 177.257 176.600 -0.108 0.000 1.000 108 K CA 0.045 56.252 56.287 -0.132 0.000 1.012 108 K CB 0.474 32.886 32.500 -0.146 0.000 0.903 108 K HN 0.057 nan 8.250 nan 0.000 0.485 109 K N 3.966 124.322 120.400 -0.073 0.000 2.737 109 K HA 0.153 4.473 4.320 -0.001 0.000 0.251 109 K C -0.924 175.647 176.600 -0.049 0.000 1.280 109 K CA 0.199 56.449 56.287 -0.062 0.000 1.219 109 K CB -0.453 32.022 32.500 -0.042 0.000 1.587 109 K HN 0.371 nan 8.250 nan 0.000 0.279 110 I N 0.837 121.363 120.570 -0.074 0.000 2.436 110 I HA 0.221 4.391 4.170 -0.001 0.000 0.289 110 I C -0.177 175.880 176.117 -0.099 0.000 1.010 110 I CA -0.733 60.526 61.300 -0.068 0.000 1.098 110 I CB 2.176 40.134 38.000 -0.069 0.000 1.266 110 I HN 0.103 nan 8.210 nan 0.000 0.434 111 S N 4.558 120.203 115.700 -0.091 0.000 2.586 111 S HA 0.601 5.071 4.470 -0.001 0.000 0.274 111 S C -0.300 174.200 174.600 -0.166 0.000 1.281 111 S CA -0.617 57.502 58.200 -0.135 0.000 1.035 111 S CB 1.756 64.884 63.200 -0.121 0.000 0.962 111 S HN 0.336 nan 8.310 nan 0.000 0.512 112 V N 4.081 123.884 119.914 -0.185 0.000 2.443 112 V HA 0.431 4.551 4.120 -0.001 0.000 0.293 112 V C -0.860 175.119 176.094 -0.191 0.000 1.021 112 V CA -0.664 61.532 62.300 -0.173 0.000 0.848 112 V CB 1.289 33.027 31.823 -0.141 0.000 0.998 112 V HN 0.635 nan 8.190 nan 0.000 0.424 113 L N 4.891 125.993 121.223 -0.201 0.000 2.346 113 L HA 0.734 5.073 4.340 -0.001 0.000 0.276 113 L C -0.000 176.802 176.870 -0.114 0.000 1.006 113 L CA -0.196 54.525 54.840 -0.199 0.000 0.817 113 L CB 2.150 44.037 42.059 -0.287 0.000 1.272 113 L HN 0.962 nan 8.230 nan 0.000 0.421 114 E N 1.544 121.698 120.200 -0.077 0.000 2.369 114 E HA 0.477 4.827 4.350 -0.001 0.000 0.270 114 E C -1.316 175.276 176.600 -0.013 0.000 0.909 114 E CA -0.857 55.516 56.400 -0.046 0.000 0.775 114 E CB 2.277 31.954 29.700 -0.037 0.000 1.270 114 E HN 0.167 nan 8.360 nan 0.000 0.445 115 V N 2.393 122.309 119.914 0.002 0.000 2.071 115 V HA 0.099 4.218 4.120 -0.001 0.000 0.254 115 V C 0.009 176.152 176.094 0.081 0.000 1.456 115 V CA -0.237 62.098 62.300 0.058 0.000 1.383 115 V CB -0.505 31.389 31.823 0.119 0.000 1.433 115 V HN 0.672 nan 8.190 nan 0.000 0.499 116 T N 2.788 117.376 114.554 0.057 0.000 2.934 116 T HA 0.355 4.704 4.350 -0.001 0.000 0.306 116 T C 1.439 176.186 174.700 0.079 0.000 1.042 116 T CA 1.268 63.405 62.100 0.062 0.000 1.145 116 T CB 0.789 69.682 68.868 0.043 0.000 0.982 116 T HN 1.087 nan 8.240 nan 0.000 0.544 117 G N 2.167 111.020 108.800 0.088 0.000 2.241 117 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.244 117 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.244 117 G C 1.273 176.239 174.900 0.110 0.000 0.998 117 G CA 0.802 45.953 45.100 0.086 0.000 0.621 117 G HN 1.015 nan 8.290 nan 0.000 0.519 118 S N 1.260 117.058 115.700 0.163 0.000 2.489 118 S HA -0.040 4.429 4.470 -0.001 0.000 0.228 118 S C 1.916 176.644 174.600 0.214 0.000 0.995 118 S CA 1.441 59.754 58.200 0.189 0.000 0.934 118 S CB -0.291 63.089 63.200 0.299 0.000 0.771 118 S HN 0.923 nan 8.310 nan 0.000 0.522 119 N N 1.565 120.440 118.700 0.292 0.000 2.392 119 N HA 0.026 4.766 4.740 -0.001 0.000 0.177 119 N C 1.473 177.075 175.510 0.154 0.000 1.066 119 N CA 0.709 53.928 53.050 0.282 0.000 0.895 119 N CB -0.624 38.058 38.487 0.324 0.000 0.988 119 N HN 0.362 nan 8.380 nan 0.000 0.457 120 V N 1.193 121.179 119.914 0.121 0.000 2.295 120 V HA -0.179 3.941 4.120 -0.001 0.000 0.246 120 V C 2.623 178.758 176.094 0.069 0.000 1.049 120 V CA 1.331 63.687 62.300 0.092 0.000 1.024 120 V CB -0.532 31.340 31.823 0.083 0.000 0.648 120 V HN 0.102 nan 8.190 nan 0.000 0.447 121 V N 0.091 120.037 119.914 0.053 0.000 2.343 121 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 121 V C 2.573 178.685 176.094 0.030 0.000 1.051 121 V CA 2.251 64.572 62.300 0.035 0.000 1.036 121 V CB -0.647 31.189 31.823 0.022 0.000 0.654 121 V HN 0.577 nan 8.190 nan 0.000 0.451 122 S N 0.126 115.842 115.700 0.028 0.000 2.359 122 S HA -0.185 4.285 4.470 -0.001 0.000 0.224 122 S C 2.007 176.628 174.600 0.035 0.000 1.035 122 S CA 1.684 59.894 58.200 0.017 0.000 1.018 122 S CB -0.342 62.858 63.200 -0.000 0.000 0.876 122 S HN 0.405 nan 8.310 nan 0.000 0.448 123 V N 2.086 122.033 119.914 0.055 0.000 2.358 123 V HA -0.143 3.977 4.120 -0.001 0.000 0.246 123 V C 2.685 178.820 176.094 0.068 0.000 1.047 123 V CA 1.534 63.872 62.300 0.063 0.000 1.035 123 V CB -1.334 30.537 31.823 0.080 0.000 0.658 123 V HN 0.537 nan 8.190 nan 0.000 0.452 124 A N -0.137 122.712 122.820 0.049 0.000 1.908 124 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 124 A C 2.180 179.768 177.584 0.007 0.000 1.181 124 A CA 1.987 54.039 52.037 0.025 0.000 0.627 124 A CB -0.510 18.502 19.000 0.020 0.000 0.818 124 A HN 0.623 nan 8.150 nan 0.000 0.445 125 E N -1.461 118.747 120.200 0.013 0.000 2.058 125 E HA -0.274 4.076 4.350 -0.001 0.000 0.194 125 E C 1.970 178.555 176.600 -0.025 0.000 0.997 125 E CA 1.571 57.966 56.400 -0.009 0.000 0.801 125 E CB -0.317 29.384 29.700 0.001 0.000 0.746 125 E HN 0.856 nan 8.360 nan 0.000 0.450 126 H N 0.216 119.239 119.070 -0.079 0.000 2.387 126 H HA -0.099 4.457 4.556 -0.001 0.000 0.299 126 H C 1.988 177.257 175.328 -0.099 0.000 1.090 126 H CA 1.469 57.457 56.048 -0.099 0.000 1.332 126 H CB 0.042 29.732 29.762 -0.120 0.000 1.386 126 H HN -0.064 nan 8.280 nan 0.000 0.516 127 V N -0.631 119.298 119.914 0.024 0.000 2.261 127 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 127 V C 2.445 178.456 176.094 -0.139 0.000 1.047 127 V CA 1.714 63.984 62.300 -0.049 0.000 1.015 127 V CB -0.596 31.210 31.823 -0.029 0.000 0.642 127 V HN 0.314 nan 8.190 nan 0.000 0.446 128 V N -0.367 119.457 119.914 -0.150 0.000 2.407 128 V HA -0.347 3.772 4.120 -0.001 0.000 0.248 128 V C 2.328 178.258 176.094 -0.274 0.000 1.055 128 V CA 2.480 64.641 62.300 -0.231 0.000 1.049 128 V CB -0.626 31.066 31.823 -0.219 0.000 0.662 128 V HN 0.575 nan 8.190 nan 0.000 0.455 129 M N 0.013 119.466 119.600 -0.245 0.000 2.080 129 M HA -0.226 4.254 4.480 -0.001 0.000 0.260 129 M C 2.177 178.302 176.300 -0.292 0.000 1.068 129 M CA 2.521 57.655 55.300 -0.276 0.000 1.109 129 M CB -0.391 32.026 32.600 -0.306 0.000 1.342 129 M HN 0.411 nan 8.290 nan 0.000 0.405 130 T N 1.139 115.517 114.554 -0.293 0.000 2.777 130 T HA -0.127 4.223 4.350 -0.001 0.000 0.266 130 T C 1.745 176.309 174.700 -0.228 0.000 1.040 130 T CA 1.827 63.782 62.100 -0.242 0.000 1.141 130 T CB -0.258 68.486 68.868 -0.207 0.000 0.868 130 T HN 0.459 nan 8.240 nan 0.000 0.444 131 M N 0.592 120.043 119.600 -0.249 0.000 2.073 131 M HA -0.103 4.377 4.480 -0.001 0.000 0.258 131 M C 2.286 178.368 176.300 -0.363 0.000 1.070 131 M CA 1.817 56.938 55.300 -0.299 0.000 1.103 131 M CB -0.780 31.639 32.600 -0.301 0.000 1.321 131 M HN 0.182 nan 8.290 nan 0.000 0.405 132 L N -0.633 120.385 121.223 -0.341 0.000 2.012 132 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 132 L C 2.473 179.203 176.870 -0.234 0.000 1.073 132 L CA 0.999 55.654 54.840 -0.309 0.000 0.748 132 L CB -0.681 41.207 42.059 -0.286 0.000 0.891 132 L HN 0.140 nan 8.230 nan 0.000 0.431 133 V N -0.036 119.755 119.914 -0.204 0.000 2.343 133 V HA -0.294 3.826 4.120 -0.001 0.000 0.247 133 V C 2.321 178.399 176.094 -0.027 0.000 1.051 133 V CA 1.713 63.965 62.300 -0.080 0.000 1.036 133 V CB -0.294 31.489 31.823 -0.067 0.000 0.654 133 V HN 0.323 nan 8.190 nan 0.000 0.451 134 L N -0.861 120.286 121.223 -0.127 0.000 2.007 134 L HA -0.107 4.233 4.340 -0.001 0.000 0.205 134 L C 2.487 179.210 176.870 -0.244 0.000 1.073 134 L CA 1.112 55.894 54.840 -0.096 0.000 0.744 134 L CB -0.697 41.311 42.059 -0.084 0.000 0.898 134 L HN 0.153 nan 8.230 nan 0.000 0.435 135 V N 0.084 119.570 119.914 -0.713 0.000 2.282 135 V HA -0.307 3.813 4.120 -0.001 0.000 0.249 135 V C 2.325 178.300 176.094 -0.198 0.000 1.057 135 V CA 1.854 63.577 62.300 -0.962 0.000 1.032 135 V CB -0.693 30.475 31.823 -1.091 0.000 0.645 135 V HN 0.431 nan 8.190 nan 0.000 0.447 136 R N -0.227 120.200 120.500 -0.123 0.000 2.310 136 R HA 0.103 4.443 4.340 -0.001 0.000 0.202 136 R C 0.837 177.186 176.300 0.080 0.000 0.933 136 R CA 0.296 56.400 56.100 0.006 0.000 1.054 136 R CB -0.291 30.001 30.300 -0.014 0.000 0.985 136 R HN 0.529 nan 8.270 nan 0.000 0.489 137 N N 0.027 118.794 118.700 0.112 0.000 2.735 137 N HA -0.244 4.495 4.740 -0.001 0.000 0.248 137 N C 0.285 175.863 175.510 0.115 0.000 1.083 137 N CA 0.251 53.383 53.050 0.136 0.000 0.703 137 N CB -1.415 37.150 38.487 0.130 0.000 1.005 137 N HN 0.326 nan 8.380 nan 0.000 0.550 138 F N -0.131 119.816 119.950 -0.004 0.000 2.134 138 F HA -0.088 4.438 4.527 -0.002 0.000 0.299 138 F C 1.895 177.712 175.800 0.028 0.000 1.097 138 F CA 1.791 59.788 58.000 -0.005 0.000 1.264 138 F CB -0.291 38.690 39.000 -0.031 0.000 1.001 138 F HN 0.065 nan 8.300 nan 0.000 0.479 139 V N 2.377 122.277 119.914 -0.023 0.000 2.255 139 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 139 V C -0.274 175.716 176.094 -0.173 0.000 1.051 139 V CA 2.565 64.794 62.300 -0.118 0.000 1.018 139 V CB -2.104 29.759 31.823 0.067 0.000 0.641 139 V HN 0.283 nan 8.190 nan 0.000 0.445 140 P HA -0.086 nan 4.420 nan 0.000 0.223 140 P C 1.464 178.662 177.300 -0.169 0.000 1.151 140 P CA 1.862 64.905 63.100 -0.096 0.000 0.787 140 P CB 0.011 31.689 31.700 -0.036 0.000 0.788 141 A N 0.085 122.772 122.820 -0.221 0.000 1.872 141 A HA -0.211 4.108 4.320 -0.001 0.000 0.214 141 A C 2.355 179.754 177.584 -0.307 0.000 1.187 141 A CA 1.788 53.672 52.037 -0.256 0.000 0.614 141 A CB -1.921 16.951 19.000 -0.215 0.000 0.826 141 A HN 0.188 nan 8.150 nan 0.000 0.442 142 H N -0.183 118.529 119.070 -0.597 0.000 2.387 142 H HA -0.132 4.423 4.556 -0.001 0.000 0.299 142 H C 1.949 177.104 175.328 -0.288 0.000 1.090 142 H CA 2.018 57.764 56.048 -0.503 0.000 1.332 142 H CB -0.062 29.235 29.762 -0.775 0.000 1.386 142 H HN 0.485 nan 8.280 nan 0.000 0.516 143 E N 0.542 120.551 120.200 -0.319 0.000 2.110 143 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 143 E C 2.195 178.640 176.600 -0.259 0.000 0.988 143 E CA 1.511 57.749 56.400 -0.269 0.000 0.804 143 E CB -0.203 29.411 29.700 -0.142 0.000 0.745 143 E HN 0.667 nan 8.360 nan 0.000 0.458 144 Q N -0.375 119.290 119.800 -0.226 0.000 2.061 144 Q HA -0.172 4.168 4.340 -0.001 0.000 0.204 144 Q C 2.086 177.976 176.000 -0.184 0.000 0.984 144 Q CA 1.535 57.231 55.803 -0.178 0.000 0.846 144 Q CB -0.192 28.435 28.738 -0.184 0.000 0.902 144 Q HN 0.373 nan 8.270 nan 0.000 0.421 145 I N 1.105 121.534 120.570 -0.235 0.000 2.127 145 I HA -0.266 3.903 4.170 -0.001 0.000 0.241 145 I C 2.499 178.440 176.117 -0.292 0.000 1.075 145 I CA 1.408 62.599 61.300 -0.181 0.000 1.334 145 I CB -1.196 36.712 38.000 -0.153 0.000 1.040 145 I HN 0.338 nan 8.210 nan 0.000 0.405 146 I N -2.051 118.256 120.570 -0.437 0.000 2.676 146 I HA -0.123 4.046 4.170 -0.001 0.000 0.259 146 I C 1.878 177.644 176.117 -0.585 0.000 1.194 146 I CA 1.366 62.386 61.300 -0.468 0.000 1.473 146 I CB -0.631 37.121 38.000 -0.413 0.000 1.096 146 I HN 0.213 nan 8.210 nan 0.000 0.443 147 N N 0.877 119.324 118.700 -0.421 0.000 2.398 147 N HA -0.127 4.612 4.740 -0.001 0.000 0.188 147 N C -0.186 175.199 175.510 -0.207 0.000 1.122 147 N CA 0.174 53.054 53.050 -0.283 0.000 0.866 147 N CB 0.055 38.465 38.487 -0.129 0.000 0.970 147 N HN 0.498 nan 8.380 nan 0.000 0.462 148 H N -0.431 118.634 119.070 -0.008 0.000 2.862 148 H HA -0.138 4.418 4.556 -0.001 0.000 0.290 148 H C -0.852 174.506 175.328 0.050 0.000 1.211 148 H CA 0.707 56.770 56.048 0.025 0.000 1.140 148 H CB -1.944 27.827 29.762 0.015 0.000 1.341 148 H HN 0.415 nan 8.280 nan 0.000 0.392 149 D N -0.526 119.926 120.400 0.087 0.000 2.440 149 D HA 0.401 5.041 4.640 -0.001 0.000 0.258 149 D C 0.413 176.841 176.300 0.212 0.000 1.092 149 D CA -0.182 53.882 54.000 0.107 0.000 1.016 149 D CB 1.611 42.426 40.800 0.025 0.000 1.141 149 D HN 0.307 nan 8.370 nan 0.000 0.552 150 W N 1.683 122.971 121.300 -0.021 0.000 3.028 150 W HA 0.200 4.859 4.660 -0.001 0.000 0.315 150 W C -1.725 174.780 176.519 -0.023 0.000 1.062 150 W CA -0.284 57.047 57.345 -0.022 0.000 1.226 150 W CB 0.602 30.056 29.460 -0.010 0.000 1.100 150 W HN 0.416 nan 8.180 nan 0.000 0.364 151 E N 4.338 124.471 120.200 -0.113 0.000 2.432 151 E HA 0.223 4.573 4.350 -0.001 0.000 0.272 151 E C -0.082 176.402 176.600 -0.192 0.000 0.937 151 E CA -0.167 56.195 56.400 -0.063 0.000 0.812 151 E CB 1.772 31.460 29.700 -0.020 0.000 1.377 151 E HN 0.149 nan 8.360 nan 0.000 0.399 152 V N 3.223 123.019 119.914 -0.197 0.000 2.407 152 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 152 V C 2.177 178.186 176.094 -0.142 0.000 1.055 152 V CA 2.363 64.535 62.300 -0.214 0.000 1.049 152 V CB -0.464 31.278 31.823 -0.136 0.000 0.662 152 V HN 0.737 nan 8.190 nan 0.000 0.455 153 A N -0.054 122.709 122.820 -0.096 0.000 1.969 153 A HA -0.043 4.277 4.320 -0.001 0.000 0.218 153 A C 2.367 179.869 177.584 -0.137 0.000 1.169 153 A CA 1.744 53.724 52.037 -0.095 0.000 0.635 153 A CB -0.574 18.388 19.000 -0.064 0.000 0.810 153 A HN 0.565 nan 8.150 nan 0.000 0.445 154 A N -0.492 122.242 122.820 -0.144 0.000 2.067 154 A HA 0.054 4.374 4.320 -0.001 0.000 0.219 154 A C 1.860 179.328 177.584 -0.193 0.000 1.158 154 A CA 1.458 53.389 52.037 -0.177 0.000 0.661 154 A CB -0.288 18.631 19.000 -0.135 0.000 0.801 154 A HN 0.417 nan 8.150 nan 0.000 0.452 155 I N -0.940 119.531 120.570 -0.165 0.000 2.729 155 I HA 0.042 4.212 4.170 -0.001 0.000 0.256 155 I C 2.790 178.839 176.117 -0.112 0.000 1.115 155 I CA 1.112 62.331 61.300 -0.135 0.000 1.446 155 I CB -1.660 36.250 38.000 -0.151 0.000 1.176 155 I HN 0.277 nan 8.210 nan 0.000 0.446 156 A N 2.228 124.973 122.820 -0.124 0.000 2.024 156 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 156 A C 2.226 179.732 177.584 -0.129 0.000 1.164 156 A CA 1.899 53.868 52.037 -0.113 0.000 0.643 156 A CB -0.727 18.212 19.000 -0.103 0.000 0.806 156 A HN 0.604 nan 8.150 nan 0.000 0.451 157 K N -1.397 118.917 120.400 -0.144 0.000 2.360 157 K HA -0.114 4.206 4.320 -0.001 0.000 0.201 157 K C 0.235 176.810 176.600 -0.042 0.000 1.046 157 K CA 1.707 57.912 56.287 -0.136 0.000 0.945 157 K CB -0.073 32.286 32.500 -0.235 0.000 0.750 157 K HN 0.204 nan 8.250 nan 0.000 0.464 158 D N 0.269 120.673 120.400 0.007 0.000 2.673 158 D HA 0.300 4.939 4.640 -0.001 0.000 0.278 158 D C -1.385 175.071 176.300 0.261 0.000 1.393 158 D CA -0.280 53.866 54.000 0.244 0.000 0.805 158 D CB 1.073 42.119 40.800 0.410 0.000 1.110 158 D HN 0.367 nan 8.370 nan 0.000 0.476 159 A N 0.392 123.218 122.820 0.010 0.000 2.318 159 A HA 0.677 4.996 4.320 -0.001 0.000 0.324 159 A C -1.206 176.302 177.584 -0.126 0.000 1.170 159 A CA -0.369 51.698 52.037 0.049 0.000 0.810 159 A CB 0.675 19.669 19.000 -0.009 0.000 1.198 159 A HN 0.134 nan 8.150 nan 0.000 0.484 160 Y N 0.275 120.628 120.300 0.090 0.000 2.605 160 Y HA 0.426 4.975 4.550 -0.001 0.000 0.343 160 Y C -0.207 175.682 175.900 -0.017 0.000 1.036 160 Y CA -0.882 57.264 58.100 0.077 0.000 1.065 160 Y CB 1.626 40.199 38.460 0.188 0.000 1.288 160 Y HN 0.613 nan 8.280 nan 0.000 0.481 161 D N 0.914 121.410 120.400 0.160 0.000 2.283 161 D HA 0.165 4.805 4.640 -0.001 0.000 0.248 161 D C 0.829 177.144 176.300 0.026 0.000 1.072 161 D CA -0.060 53.983 54.000 0.072 0.000 0.929 161 D CB 1.680 42.525 40.800 0.076 0.000 1.182 161 D HN 0.612 nan 8.370 nan 0.000 0.433 162 I N 0.223 120.772 120.570 -0.035 0.000 2.617 162 I HA -0.090 4.079 4.170 -0.001 0.000 0.256 162 I C 1.000 177.120 176.117 0.005 0.000 1.167 162 I CA 0.382 61.624 61.300 -0.097 0.000 1.469 162 I CB 0.227 38.099 38.000 -0.212 0.000 1.098 162 I HN 0.391 nan 8.210 nan 0.000 0.436 163 E N 0.710 120.952 120.200 0.070 0.000 2.568 163 E HA -0.037 4.313 4.350 -0.001 0.000 0.262 163 E C 1.053 177.694 176.600 0.069 0.000 0.961 163 E CA 0.935 57.385 56.400 0.082 0.000 0.945 163 E CB 0.148 29.895 29.700 0.079 0.000 0.924 163 E HN 0.524 nan 8.360 nan 0.000 0.467 164 G N 3.555 112.392 108.800 0.061 0.000 2.184 164 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.264 164 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.264 164 G C -0.125 174.812 174.900 0.063 0.000 0.975 164 G CA 0.403 45.539 45.100 0.060 0.000 0.642 164 G HN 0.446 nan 8.290 nan 0.000 0.536 165 K N 0.938 121.372 120.400 0.056 0.000 2.118 165 K HA 0.568 4.887 4.320 -0.001 0.000 0.267 165 K C 0.195 176.819 176.600 0.041 0.000 0.991 165 K CA -0.270 56.053 56.287 0.060 0.000 0.916 165 K CB 1.099 33.633 32.500 0.056 0.000 1.041 165 K HN 0.095 nan 8.250 nan 0.000 0.455 166 T N 2.986 117.565 114.554 0.042 0.000 2.780 166 T HA 0.455 4.804 4.350 -0.001 0.000 0.294 166 T C 0.452 175.165 174.700 0.021 0.000 0.949 166 T CA -0.368 61.746 62.100 0.024 0.000 1.074 166 T CB 0.146 69.021 68.868 0.012 0.000 0.910 166 T HN 0.284 nan 8.240 nan 0.000 0.501 167 I N 2.634 123.210 120.570 0.010 0.000 2.406 167 I HA 0.662 4.832 4.170 -0.001 0.000 0.290 167 I C -0.009 176.112 176.117 0.006 0.000 0.999 167 I CA -1.062 60.239 61.300 0.002 0.000 1.124 167 I CB 1.704 39.691 38.000 -0.022 0.000 1.289 167 I HN 0.608 nan 8.210 nan 0.000 0.441 168 A N 3.738 126.559 122.820 0.002 0.000 2.355 168 A HA 0.734 5.053 4.320 -0.001 0.000 0.317 168 A C -0.472 177.130 177.584 0.030 0.000 1.094 168 A CA -0.560 51.484 52.037 0.011 0.000 0.764 168 A CB 1.777 20.754 19.000 -0.037 0.000 1.230 168 A HN 0.600 nan 8.150 nan 0.000 0.448 169 T N 2.386 116.987 114.554 0.079 0.000 2.794 169 T HA 0.568 4.918 4.350 -0.001 0.000 0.280 169 T C -0.502 174.283 174.700 0.141 0.000 0.987 169 T CA -0.302 61.856 62.100 0.096 0.000 0.993 169 T CB -0.081 68.844 68.868 0.095 0.000 0.939 169 T HN 0.413 nan 8.240 nan 0.000 0.449 170 I N 4.875 125.519 120.570 0.124 0.000 2.281 170 I HA 0.508 4.677 4.170 -0.001 0.000 0.293 170 I C 0.871 177.105 176.117 0.195 0.000 1.085 170 I CA 0.133 61.538 61.300 0.176 0.000 1.257 170 I CB 0.443 38.510 38.000 0.111 0.000 1.430 170 I HN 0.981 nan 8.210 nan 0.000 0.489 171 G N 4.651 113.593 108.800 0.236 0.000 3.209 171 G HA2 0.129 4.088 3.960 -0.001 0.000 0.686 171 G HA3 0.129 4.088 3.960 -0.001 0.000 0.686 171 G C -0.365 174.632 174.900 0.162 0.000 1.065 171 G CA -0.346 44.872 45.100 0.197 0.000 0.812 171 G HN 0.910 nan 8.290 nan 0.000 0.573 172 A N 1.788 124.689 122.820 0.135 0.000 2.705 172 A HA 0.808 5.128 4.320 -0.001 0.000 0.294 172 A C 1.361 178.976 177.584 0.052 0.000 1.039 172 A CA 1.081 53.159 52.037 0.068 0.000 1.005 172 A CB -0.128 18.816 19.000 -0.093 0.000 1.192 172 A HN 2.224 nan 8.150 nan 0.000 0.513 173 G N -0.105 108.741 108.800 0.077 0.000 2.447 173 G HA2 0.205 4.164 3.960 -0.001 0.000 0.269 173 G HA3 0.205 4.164 3.960 -0.001 0.000 0.269 173 G C 0.946 175.891 174.900 0.076 0.000 1.455 173 G CA -0.285 44.851 45.100 0.060 0.000 1.061 173 G HN 0.479 nan 8.290 nan 0.000 0.545 174 R N -1.186 119.354 120.500 0.065 0.000 2.094 174 R HA -0.109 4.231 4.340 -0.001 0.000 0.239 174 R C 2.589 178.952 176.300 0.105 0.000 1.137 174 R CA 1.646 57.794 56.100 0.080 0.000 0.943 174 R CB -0.433 29.907 30.300 0.066 0.000 0.850 174 R HN 0.482 nan 8.270 nan 0.000 0.433 175 I N -0.328 120.295 120.570 0.089 0.000 2.233 175 I HA -0.136 4.033 4.170 -0.001 0.000 0.243 175 I C 2.606 178.766 176.117 0.071 0.000 1.093 175 I CA 1.360 62.707 61.300 0.078 0.000 1.380 175 I CB -0.641 37.403 38.000 0.073 0.000 1.067 175 I HN 0.319 nan 8.210 nan 0.000 0.413 176 G N -0.029 108.820 108.800 0.081 0.000 2.446 176 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.217 176 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.217 176 G C 1.673 176.605 174.900 0.055 0.000 1.168 176 G CA 0.837 45.977 45.100 0.068 0.000 0.771 176 G HN 0.335 nan 8.290 nan 0.000 0.551 177 Y N 1.314 121.592 120.300 -0.037 0.000 2.181 177 Y HA -0.022 4.527 4.550 -0.001 0.000 0.288 177 Y C 3.027 178.907 175.900 -0.033 0.000 1.146 177 Y CA 1.620 59.683 58.100 -0.061 0.000 1.164 177 Y CB -0.085 38.330 38.460 -0.075 0.000 0.982 177 Y HN 0.072 nan 8.280 nan 0.000 0.515 178 R N -0.968 119.553 120.500 0.035 0.000 2.115 178 R HA -0.123 4.217 4.340 -0.001 0.000 0.230 178 R C 2.138 178.393 176.300 -0.075 0.000 1.111 178 R CA 1.320 57.406 56.100 -0.024 0.000 0.976 178 R CB -0.472 29.855 30.300 0.044 0.000 0.870 178 R HN 0.251 nan 8.270 nan 0.000 0.445 179 V N 1.504 121.381 119.914 -0.061 0.000 2.295 179 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 179 V C 2.301 178.325 176.094 -0.116 0.000 1.049 179 V CA 1.666 63.923 62.300 -0.072 0.000 1.024 179 V CB -0.398 31.396 31.823 -0.048 0.000 0.648 179 V HN 0.293 nan 8.190 nan 0.000 0.447 180 L N -0.371 120.748 121.223 -0.175 0.000 2.042 180 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 180 L C 2.586 179.316 176.870 -0.234 0.000 1.076 180 L CA 1.782 56.496 54.840 -0.209 0.000 0.749 180 L CB -0.742 41.144 42.059 -0.288 0.000 0.893 180 L HN 0.407 nan 8.230 nan 0.000 0.432 181 E N 0.114 120.113 120.200 -0.335 0.000 2.085 181 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 181 E C 2.322 178.869 176.600 -0.087 0.000 0.994 181 E CA 1.215 57.471 56.400 -0.240 0.000 0.801 181 E CB -0.071 29.492 29.700 -0.229 0.000 0.743 181 E HN 0.416 nan 8.360 nan 0.000 0.453 182 R N 0.200 120.670 120.500 -0.050 0.000 2.189 182 R HA -0.012 4.328 4.340 -0.001 0.000 0.218 182 R C 2.202 178.593 176.300 0.152 0.000 1.074 182 R CA 0.555 56.681 56.100 0.044 0.000 0.991 182 R CB -0.016 30.299 30.300 0.025 0.000 0.883 182 R HN 0.166 nan 8.270 nan 0.000 0.457 183 L N -0.176 121.082 121.223 0.058 0.000 2.341 183 L HA -0.065 4.275 4.340 -0.001 0.000 0.214 183 L C 2.035 179.018 176.870 0.188 0.000 1.115 183 L CA 0.276 55.181 54.840 0.108 0.000 0.820 183 L CB -0.177 41.858 42.059 -0.039 0.000 0.944 183 L HN -0.000 nan 8.230 nan 0.000 0.452 184 V N 1.112 121.073 119.914 0.078 0.000 2.231 184 V HA -0.223 3.896 4.120 -0.001 0.000 0.250 184 V C -0.189 175.932 176.094 0.046 0.000 1.058 184 V CA 2.339 64.662 62.300 0.038 0.000 1.022 184 V CB -1.724 30.091 31.823 -0.013 0.000 0.640 184 V HN 0.433 nan 8.190 nan 0.000 0.445 185 P HA -0.052 nan 4.420 nan 0.000 0.242 185 P C 1.172 178.354 177.300 -0.198 0.000 1.197 185 P CA 0.972 64.003 63.100 -0.116 0.000 0.765 185 P CB -0.180 31.396 31.700 -0.206 0.000 0.936 186 F N 0.070 119.994 119.950 -0.044 0.000 2.811 186 F HA 0.109 4.635 4.527 -0.001 0.000 0.301 186 F C 0.967 176.747 175.800 -0.032 0.000 1.151 186 F CA 0.248 58.222 58.000 -0.043 0.000 1.412 186 F CB -0.909 38.057 39.000 -0.056 0.000 1.113 186 F HN -0.046 nan 8.300 nan 0.000 0.579 187 N N 0.077 118.841 118.700 0.106 0.000 2.727 187 N HA -0.140 4.599 4.740 -0.001 0.000 0.251 187 N C -2.689 172.864 175.510 0.071 0.000 1.040 187 N CA 0.040 53.127 53.050 0.062 0.000 0.712 187 N CB -0.677 37.831 38.487 0.034 0.000 0.912 187 N HN 0.065 nan 8.380 nan 0.000 0.545 188 P HA 0.006 nan 4.420 nan 0.000 0.272 188 P C 0.771 178.094 177.300 0.039 0.000 1.230 188 P CA -0.193 62.935 63.100 0.048 0.000 0.788 188 P CB 0.879 32.598 31.700 0.032 0.000 0.949 189 K N 0.786 121.207 120.400 0.036 0.000 2.009 189 K HA -0.107 4.213 4.320 -0.001 0.000 0.210 189 K C 0.516 177.132 176.600 0.026 0.000 1.049 189 K CA 1.515 57.821 56.287 0.031 0.000 0.929 189 K CB 0.220 32.739 32.500 0.032 0.000 0.714 189 K HN 0.547 nan 8.250 nan 0.000 0.440 190 E N -0.364 119.851 120.200 0.024 0.000 2.390 190 E HA 0.307 4.656 4.350 -0.001 0.000 0.277 190 E C -1.406 175.209 176.600 0.025 0.000 0.939 190 E CA -0.573 55.841 56.400 0.024 0.000 0.769 190 E CB 2.128 31.840 29.700 0.020 0.000 1.251 190 E HN 0.022 nan 8.360 nan 0.000 0.450 191 L N 2.998 124.241 121.223 0.032 0.000 2.287 191 L HA 0.517 4.856 4.340 -0.001 0.000 0.287 191 L C -0.708 176.209 176.870 0.079 0.000 1.022 191 L CA -0.520 54.344 54.840 0.040 0.000 0.814 191 L CB 0.574 42.647 42.059 0.023 0.000 1.217 191 L HN 0.264 nan 8.230 nan 0.000 0.420 192 L N 4.052 125.325 121.223 0.083 0.000 2.342 192 L HA 0.613 4.953 4.340 -0.001 0.000 0.271 192 L C -0.953 176.027 176.870 0.184 0.000 1.008 192 L CA -0.981 53.918 54.840 0.097 0.000 0.818 192 L CB 1.918 43.989 42.059 0.020 0.000 1.296 192 L HN 0.488 nan 8.230 nan 0.000 0.427 193 Y N 0.660 120.971 120.300 0.018 0.000 2.553 193 Y HA 0.629 5.179 4.550 -0.001 0.000 0.347 193 Y C -1.621 174.307 175.900 0.046 0.000 1.019 193 Y CA -1.332 56.788 58.100 0.032 0.000 1.032 193 Y CB 1.493 39.970 38.460 0.029 0.000 1.284 193 Y HN 0.471 nan 8.280 nan 0.000 0.466 194 Y N 2.920 123.180 120.300 -0.067 0.000 2.393 194 Y HA 0.714 5.264 4.550 -0.001 0.000 0.341 194 Y C -1.459 174.431 175.900 -0.015 0.000 0.988 194 Y CA -0.560 57.437 58.100 -0.173 0.000 1.078 194 Y CB 1.573 39.938 38.460 -0.159 0.000 1.203 194 Y HN 0.936 nan 8.280 nan 0.000 0.453 195 D N 2.527 122.336 120.400 -0.987 0.000 2.639 195 D HA 0.146 4.786 4.640 -0.001 0.000 0.271 195 D C -0.431 175.353 176.300 -0.860 0.000 1.254 195 D CA -0.443 53.135 54.000 -0.702 0.000 0.810 195 D CB 1.061 41.849 40.800 -0.020 0.000 1.351 195 D HN 0.592 nan 8.370 nan 0.000 0.427 196 Y N 0.269 120.387 120.300 -0.303 0.000 2.516 196 Y HA 0.115 4.665 4.550 -0.001 0.000 0.291 196 Y C 1.118 176.951 175.900 -0.112 0.000 1.131 196 Y CA 0.736 58.736 58.100 -0.167 0.000 1.281 196 Y CB 0.468 38.904 38.460 -0.041 0.000 1.013 196 Y HN 0.023 nan 8.280 nan 0.000 0.554 197 Q N -0.776 119.048 119.800 0.040 0.000 2.451 197 Q HA 0.654 4.994 4.340 -0.001 0.000 0.281 197 Q C -0.827 175.199 176.000 0.044 0.000 1.099 197 Q CA -1.086 54.732 55.803 0.025 0.000 0.806 197 Q CB 2.348 31.105 28.738 0.032 0.000 1.419 197 Q HN 0.131 nan 8.270 nan 0.000 0.427 198 A N 1.538 124.391 122.820 0.055 0.000 2.386 198 A HA 0.358 4.678 4.320 -0.001 0.000 0.248 198 A C -0.182 177.465 177.584 0.105 0.000 1.082 198 A CA -0.314 51.810 52.037 0.144 0.000 0.789 198 A CB 0.109 19.166 19.000 0.096 0.000 1.025 198 A HN 0.675 nan 8.150 nan 0.000 0.490 199 L N 2.319 123.604 121.223 0.104 0.000 2.456 199 L HA 0.177 4.517 4.340 -0.001 0.000 0.272 199 L C -1.786 175.065 176.870 -0.033 0.000 1.189 199 L CA -1.384 53.400 54.840 -0.094 0.000 0.846 199 L CB 0.176 42.060 42.059 -0.291 0.000 1.111 199 L HN 0.486 nan 8.230 nan 0.000 0.475 200 P HA -0.041 nan 4.420 nan 0.000 0.266 200 P C 0.067 177.355 177.300 -0.021 0.000 1.193 200 P CA -0.137 62.937 63.100 -0.044 0.000 0.770 200 P CB 0.579 32.236 31.700 -0.071 0.000 0.836 201 K N 2.270 122.672 120.400 0.004 0.000 2.113 201 K HA -0.199 4.120 4.320 -0.001 0.000 0.208 201 K C 1.177 177.789 176.600 0.020 0.000 1.047 201 K CA 1.861 58.161 56.287 0.022 0.000 0.928 201 K CB -0.714 31.799 32.500 0.021 0.000 0.716 201 K HN 0.376 nan 8.250 nan 0.000 0.446 202 D N -0.633 119.769 120.400 0.004 0.000 2.144 202 D HA -0.070 4.569 4.640 -0.001 0.000 0.200 202 D C 1.638 177.951 176.300 0.021 0.000 0.978 202 D CA 1.346 55.352 54.000 0.009 0.000 0.833 202 D CB -0.191 40.607 40.800 -0.003 0.000 0.961 202 D HN 0.303 nan 8.370 nan 0.000 0.470 203 A N 0.903 123.714 122.820 -0.016 0.000 1.872 203 A HA -0.163 4.156 4.320 -0.001 0.000 0.214 203 A C 2.058 179.732 177.584 0.150 0.000 1.187 203 A CA 1.183 53.213 52.037 -0.011 0.000 0.614 203 A CB -0.462 18.352 19.000 -0.309 0.000 0.826 203 A HN 0.127 nan 8.150 nan 0.000 0.442 204 E N -0.185 120.055 120.200 0.067 0.000 2.048 204 E HA -0.268 4.081 4.350 -0.001 0.000 0.202 204 E C 2.027 178.684 176.600 0.095 0.000 1.021 204 E CA 1.835 58.290 56.400 0.092 0.000 0.825 204 E CB -0.244 29.516 29.700 0.100 0.000 0.756 204 E HN 0.732 nan 8.360 nan 0.000 0.454 205 E N 0.430 120.674 120.200 0.073 0.000 2.110 205 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 205 E C 2.085 178.718 176.600 0.055 0.000 0.988 205 E CA 0.693 57.127 56.400 0.056 0.000 0.804 205 E CB -0.061 29.664 29.700 0.041 0.000 0.745 205 E HN 0.101 nan 8.360 nan 0.000 0.458 206 K N 0.985 121.431 120.400 0.077 0.000 2.152 206 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 206 K C 1.838 178.457 176.600 0.032 0.000 1.048 206 K CA 1.598 57.928 56.287 0.072 0.000 0.933 206 K CB 0.166 32.744 32.500 0.129 0.000 0.721 206 K HN 0.161 nan 8.250 nan 0.000 0.447 207 V N -4.148 115.777 119.914 0.019 0.000 3.528 207 V HA 0.386 4.505 4.120 -0.001 0.000 0.294 207 V C 0.711 176.799 176.094 -0.010 0.000 1.404 207 V CA 0.234 62.503 62.300 -0.051 0.000 1.065 207 V CB 0.146 31.855 31.823 -0.191 0.000 0.904 207 V HN 0.307 nan 8.190 nan 0.000 0.435 208 G N 0.665 109.479 108.800 0.024 0.000 2.198 208 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.260 208 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.260 208 G C 0.367 175.301 174.900 0.056 0.000 1.025 208 G CA 0.428 45.549 45.100 0.036 0.000 0.769 208 G HN 1.668 nan 8.290 nan 0.000 0.507 209 A N -0.411 122.457 122.820 0.080 0.000 2.371 209 A HA 0.761 5.080 4.320 -0.001 0.000 0.257 209 A C 0.691 178.390 177.584 0.192 0.000 1.089 209 A CA 0.497 52.621 52.037 0.146 0.000 0.794 209 A CB 0.479 19.577 19.000 0.163 0.000 1.029 209 A HN 1.063 nan 8.150 nan 0.000 0.488 210 R N 1.674 122.286 120.500 0.187 0.000 2.480 210 R HA 0.441 4.781 4.340 -0.001 0.000 0.306 210 R C -0.333 175.963 176.300 -0.006 0.000 0.958 210 R CA -0.602 55.560 56.100 0.102 0.000 0.861 210 R CB 0.988 31.311 30.300 0.038 0.000 1.171 210 R HN 0.852 nan 8.270 nan 0.000 0.445 211 R N 3.445 123.841 120.500 -0.173 0.000 2.389 211 R HA 0.272 4.612 4.340 -0.001 0.000 0.295 211 R C -1.038 175.063 176.300 -0.332 0.000 1.075 211 R CA -0.305 55.414 56.100 -0.635 0.000 1.005 211 R CB 0.988 30.934 30.300 -0.590 0.000 0.987 211 R HN 0.391 nan 8.270 nan 0.000 0.452 212 V N 3.929 123.651 119.914 -0.321 0.000 2.581 212 V HA 0.109 4.229 4.120 -0.001 0.000 0.303 212 V C 1.042 177.092 176.094 -0.074 0.000 1.041 212 V CA -0.585 61.630 62.300 -0.143 0.000 0.907 212 V CB 1.658 33.428 31.823 -0.089 0.000 0.994 212 V HN 0.884 nan 8.190 nan 0.000 0.442 213 E N 3.096 123.277 120.200 -0.031 0.000 2.216 213 E HA -0.044 4.306 4.350 -0.001 0.000 0.192 213 E C 0.224 176.905 176.600 0.136 0.000 0.988 213 E CA 0.732 57.138 56.400 0.012 0.000 0.834 213 E CB 0.404 30.096 29.700 -0.013 0.000 0.772 213 E HN 0.940 nan 8.360 nan 0.000 0.479 214 N N -2.166 116.575 118.700 0.070 0.000 2.416 214 N HA 0.215 4.954 4.740 -0.001 0.000 0.276 214 N C 0.428 175.798 175.510 -0.234 0.000 1.261 214 N CA -0.573 52.440 53.050 -0.060 0.000 0.790 214 N CB 0.542 38.990 38.487 -0.066 0.000 1.554 214 N HN -0.215 nan 8.380 nan 0.000 0.481 215 I N 0.096 120.364 120.570 -0.504 0.000 2.286 215 I HA -0.201 3.969 4.170 -0.001 0.000 0.248 215 I C 1.540 177.505 176.117 -0.253 0.000 1.115 215 I CA 1.292 62.313 61.300 -0.465 0.000 1.392 215 I CB -0.192 37.487 38.000 -0.535 0.000 1.065 215 I HN 0.650 nan 8.210 nan 0.000 0.418 216 E N 0.853 120.943 120.200 -0.184 0.000 2.058 216 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 216 E C 2.073 178.599 176.600 -0.124 0.000 0.997 216 E CA 1.355 57.681 56.400 -0.123 0.000 0.801 216 E CB -0.145 29.508 29.700 -0.078 0.000 0.746 216 E HN 0.460 nan 8.360 nan 0.000 0.450 217 E N -0.219 119.915 120.200 -0.111 0.000 2.152 217 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 217 E C 1.972 178.504 176.600 -0.112 0.000 0.983 217 E CA 0.290 56.634 56.400 -0.093 0.000 0.818 217 E CB -0.012 29.648 29.700 -0.067 0.000 0.758 217 E HN 0.112 nan 8.360 nan 0.000 0.467 218 L N 0.854 121.997 121.223 -0.134 0.000 1.994 218 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 218 L C 2.437 179.183 176.870 -0.206 0.000 1.071 218 L CA 1.521 56.278 54.840 -0.137 0.000 0.745 218 L CB -0.405 41.581 42.059 -0.122 0.000 0.892 218 L HN 0.112 nan 8.230 nan 0.000 0.431 219 V N -2.529 117.197 119.914 -0.313 0.000 2.667 219 V HA -0.041 4.079 4.120 -0.001 0.000 0.252 219 V C 2.452 178.317 176.094 -0.382 0.000 1.065 219 V CA 1.277 63.244 62.300 -0.554 0.000 1.083 219 V CB -1.702 29.502 31.823 -1.031 0.000 0.692 219 V HN 0.429 nan 8.190 nan 0.000 0.468 220 A N -0.214 122.475 122.820 -0.219 0.000 2.070 220 A HA -0.182 4.138 4.320 -0.001 0.000 0.220 220 A C 2.185 179.709 177.584 -0.100 0.000 1.159 220 A CA 1.942 53.906 52.037 -0.123 0.000 0.656 220 A CB -0.477 18.474 19.000 -0.082 0.000 0.800 220 A HN 0.709 nan 8.150 nan 0.000 0.453 221 Q N -1.231 118.503 119.800 -0.110 0.000 2.384 221 Q HA 0.365 4.704 4.340 -0.001 0.000 0.207 221 Q C 0.417 176.378 176.000 -0.066 0.000 0.904 221 Q CA 0.242 56.002 55.803 -0.073 0.000 0.933 221 Q CB 0.331 29.031 28.738 -0.062 0.000 1.077 221 Q HN 0.579 nan 8.270 nan 0.000 0.522 222 A N 0.687 123.447 122.820 -0.100 0.000 2.292 222 A HA 0.200 4.520 4.320 -0.001 0.000 0.319 222 A C -0.038 177.528 177.584 -0.031 0.000 1.206 222 A CA -0.607 51.387 52.037 -0.071 0.000 0.835 222 A CB 0.634 19.564 19.000 -0.117 0.000 1.164 222 A HN 0.055 nan 8.150 nan 0.000 0.505 223 D N 1.315 121.733 120.400 0.029 0.000 2.194 223 D HA 0.041 4.680 4.640 -0.001 0.000 0.204 223 D C 0.194 176.632 176.300 0.230 0.000 0.964 223 D CA 1.580 55.640 54.000 0.100 0.000 0.846 223 D CB 0.239 41.141 40.800 0.170 0.000 0.962 223 D HN 0.562 nan 8.370 nan 0.000 0.490 224 I N 0.767 121.440 120.570 0.171 0.000 2.545 224 I HA 0.226 4.395 4.170 -0.001 0.000 0.292 224 I C -0.836 175.332 176.117 0.085 0.000 1.040 224 I CA -0.770 60.643 61.300 0.189 0.000 1.068 224 I CB 3.082 41.140 38.000 0.097 0.000 1.251 224 I HN -0.390 nan 8.210 nan 0.000 0.424 225 V N 3.757 123.739 119.914 0.114 0.000 2.588 225 V HA 0.547 4.667 4.120 -0.001 0.000 0.304 225 V C -0.277 175.864 176.094 0.077 0.000 1.042 225 V CA -0.505 61.833 62.300 0.063 0.000 0.877 225 V CB 2.109 33.963 31.823 0.052 0.000 0.996 225 V HN 0.783 nan 8.190 nan 0.000 0.425 226 T N 3.807 118.387 114.554 0.042 0.000 2.841 226 T HA 0.628 4.978 4.350 -0.001 0.000 0.283 226 T C -0.953 173.778 174.700 0.052 0.000 1.000 226 T CA -0.365 61.752 62.100 0.028 0.000 0.977 226 T CB 1.450 70.316 68.868 -0.003 0.000 0.979 226 T HN 0.381 nan 8.240 nan 0.000 0.446 227 V N 6.554 126.501 119.914 0.054 0.000 2.385 227 V HA 0.478 4.597 4.120 -0.001 0.000 0.269 227 V C 0.203 176.335 176.094 0.063 0.000 1.043 227 V CA -0.697 61.647 62.300 0.073 0.000 0.906 227 V CB 0.941 32.816 31.823 0.086 0.000 0.995 227 V HN 0.870 nan 8.190 nan 0.000 0.467 228 N N 4.147 122.895 118.700 0.080 0.000 2.672 228 N HA 0.532 5.272 4.740 -0.001 0.000 0.295 228 N C -0.464 175.106 175.510 0.099 0.000 1.924 228 N CA 0.043 53.141 53.050 0.079 0.000 0.851 228 N CB 1.998 40.530 38.487 0.075 0.000 1.281 228 N HN 0.746 nan 8.380 nan 0.000 0.494 229 A N 0.933 123.808 122.820 0.091 0.000 2.469 229 A HA 0.859 5.178 4.320 -0.001 0.000 0.299 229 A C -2.658 174.952 177.584 0.043 0.000 1.098 229 A CA -1.343 50.757 52.037 0.105 0.000 0.737 229 A CB 1.481 20.570 19.000 0.147 0.000 1.312 229 A HN -0.046 nan 8.150 nan 0.000 0.414 230 P HA 0.338 nan 4.420 nan 0.000 0.272 230 P C -0.650 176.550 177.300 -0.168 0.000 1.240 230 P CA -0.403 62.700 63.100 0.004 0.000 0.791 230 P CB 0.350 32.120 31.700 0.117 0.000 0.978 231 L N 3.499 124.657 121.223 -0.110 0.000 2.313 231 L HA 0.329 4.668 4.340 -0.001 0.000 0.282 231 L C -0.017 176.795 176.870 -0.096 0.000 1.092 231 L CA 0.577 55.327 54.840 -0.151 0.000 0.831 231 L CB -1.117 40.895 42.059 -0.079 0.000 1.159 231 L HN 0.615 nan 8.230 nan 0.000 0.442 232 H N 2.641 121.711 119.070 -0.001 0.000 2.905 232 H HA 0.622 5.178 4.556 -0.001 0.000 0.280 232 H C 0.530 175.851 175.328 -0.012 0.000 1.445 232 H CA -0.493 55.543 56.048 -0.020 0.000 1.165 232 H CB 0.113 29.849 29.762 -0.043 0.000 1.857 232 H HN 0.324 nan 8.280 nan 0.000 0.567 233 A N -0.016 122.947 122.820 0.239 0.000 1.986 233 A HA -0.059 4.261 4.320 -0.001 0.000 0.220 233 A C 2.216 179.919 177.584 0.198 0.000 1.171 233 A CA 2.232 54.354 52.037 0.142 0.000 0.640 233 A CB -1.660 17.378 19.000 0.064 0.000 0.811 233 A HN 0.922 nan 8.150 nan 0.000 0.451 234 G N -1.468 107.584 108.800 0.421 0.000 2.511 234 G HA2 0.016 3.976 3.960 -0.001 0.000 0.217 234 G HA3 0.016 3.976 3.960 -0.001 0.000 0.217 234 G C 1.434 176.479 174.900 0.241 0.000 1.133 234 G CA 1.800 47.133 45.100 0.389 0.000 0.792 234 G HN 0.738 nan 8.290 nan 0.000 0.539 235 T N -2.769 111.816 114.554 0.052 0.000 2.959 235 T HA 0.287 4.636 4.350 -0.001 0.000 0.254 235 T C 0.946 175.620 174.700 -0.043 0.000 1.003 235 T CA -0.258 61.811 62.100 -0.051 0.000 0.950 235 T CB 0.193 68.935 68.868 -0.211 0.000 1.090 235 T HN 0.103 nan 8.240 nan 0.000 0.503 236 K N 1.989 122.364 120.400 -0.042 0.000 2.430 236 K HA 0.282 4.602 4.320 -0.001 0.000 0.280 236 K C 1.244 177.827 176.600 -0.028 0.000 1.063 236 K CA 1.006 57.260 56.287 -0.054 0.000 1.071 236 K CB -0.490 31.976 32.500 -0.056 0.000 0.899 236 K HN 0.526 nan 8.250 nan 0.000 0.473 237 G N 3.989 112.771 108.800 -0.031 0.000 2.203 237 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.263 237 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.263 237 G C 0.498 175.408 174.900 0.017 0.000 1.012 237 G CA 0.479 45.576 45.100 -0.004 0.000 0.749 237 G HN 0.684 nan 8.290 nan 0.000 0.512 238 L N 0.266 121.503 121.223 0.024 0.000 2.012 238 L HA 0.115 4.455 4.340 -0.001 0.000 0.210 238 L C 1.752 178.653 176.870 0.052 0.000 1.073 238 L CA 1.600 56.461 54.840 0.034 0.000 0.748 238 L CB -0.121 41.959 42.059 0.034 0.000 0.891 238 L HN 0.336 nan 8.230 nan 0.000 0.431 239 I N 2.210 122.822 120.570 0.070 0.000 2.278 239 I HA 0.121 4.290 4.170 -0.001 0.000 0.300 239 I C -0.215 175.917 176.117 0.025 0.000 1.174 239 I CA 0.037 61.379 61.300 0.070 0.000 1.347 239 I CB -1.993 36.062 38.000 0.092 0.000 1.473 239 I HN 0.455 nan 8.210 nan 0.000 0.595 240 N N 5.204 123.912 118.700 0.013 0.000 2.890 240 N HA 0.350 5.089 4.740 -0.001 0.000 0.317 240 N C 0.669 176.161 175.510 -0.029 0.000 1.355 240 N CA -0.967 52.080 53.050 -0.005 0.000 0.803 240 N CB 0.725 39.215 38.487 0.005 0.000 1.465 240 N HN 0.256 nan 8.380 nan 0.000 0.591 241 K N -0.939 119.444 120.400 -0.030 0.000 2.063 241 K HA -0.222 4.098 4.320 -0.001 0.000 0.208 241 K C 1.300 177.884 176.600 -0.027 0.000 1.048 241 K CA 1.737 57.999 56.287 -0.041 0.000 0.928 241 K CB -0.201 32.279 32.500 -0.033 0.000 0.713 241 K HN 0.616 nan 8.250 nan 0.000 0.442 242 E N 1.561 121.756 120.200 -0.009 0.000 2.051 242 E HA -0.183 4.167 4.350 -0.001 0.000 0.192 242 E C 1.987 178.602 176.600 0.025 0.000 0.991 242 E CA 0.903 57.305 56.400 0.003 0.000 0.799 242 E CB -0.240 29.462 29.700 0.003 0.000 0.748 242 E HN 0.288 nan 8.360 nan 0.000 0.449 243 L N 0.233 121.482 121.223 0.042 0.000 2.017 243 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 243 L C 2.225 179.210 176.870 0.192 0.000 1.073 243 L CA 1.593 56.498 54.840 0.108 0.000 0.745 243 L CB -0.588 41.546 42.059 0.125 0.000 0.894 243 L HN 0.301 nan 8.230 nan 0.000 0.432 244 L N -0.417 120.826 121.223 0.032 0.000 2.081 244 L HA -0.254 4.085 4.340 -0.001 0.000 0.212 244 L C 2.669 179.528 176.870 -0.018 0.000 1.080 244 L CA 1.621 56.353 54.840 -0.179 0.000 0.754 244 L CB -0.748 41.124 42.059 -0.312 0.000 0.893 244 L HN 0.575 nan 8.230 nan 0.000 0.433 245 S N -0.659 115.048 115.700 0.012 0.000 2.469 245 S HA -0.165 4.304 4.470 -0.001 0.000 0.238 245 S C 1.705 176.344 174.600 0.065 0.000 0.998 245 S CA 0.856 59.067 58.200 0.019 0.000 0.957 245 S CB -0.219 62.982 63.200 0.002 0.000 0.764 245 S HN 0.462 nan 8.310 nan 0.000 0.514 246 K N -0.455 120.023 120.400 0.129 0.000 2.361 246 K HA 0.259 4.578 4.320 -0.001 0.000 0.194 246 K C -0.355 176.328 176.600 0.139 0.000 1.032 246 K CA -0.296 56.053 56.287 0.103 0.000 1.048 246 K CB 0.009 32.545 32.500 0.059 0.000 0.842 246 K HN 0.292 nan 8.250 nan 0.000 0.526 247 F N 2.824 122.743 119.950 -0.051 0.000 2.539 247 F HA 0.004 4.531 4.527 -0.001 0.000 0.340 247 F C 0.971 176.731 175.800 -0.067 0.000 1.185 247 F CA -0.209 57.758 58.000 -0.056 0.000 1.333 247 F CB 0.258 39.222 39.000 -0.059 0.000 1.152 247 F HN -0.258 nan 8.300 nan 0.000 0.602 248 K N 1.318 121.765 120.400 0.078 0.000 2.485 248 K HA -0.003 4.317 4.320 -0.001 0.000 0.277 248 K C -0.144 176.457 176.600 0.002 0.000 0.990 248 K CA -0.234 56.059 56.287 0.010 0.000 0.994 248 K CB 0.319 32.795 32.500 -0.039 0.000 0.906 248 K HN 0.272 nan 8.250 nan 0.000 0.488 249 K N 0.955 121.331 120.400 -0.041 0.000 2.447 249 K HA 0.037 4.357 4.320 -0.001 0.000 0.281 249 K C 0.706 177.211 176.600 -0.160 0.000 1.031 249 K CA 1.236 57.474 56.287 -0.081 0.000 1.019 249 K CB 0.332 32.789 32.500 -0.072 0.000 0.918 249 K HN 0.779 nan 8.250 nan 0.000 0.476 250 G N 1.941 110.610 108.800 -0.218 0.000 2.132 250 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.234 250 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.234 250 G C 0.260 174.807 174.900 -0.588 0.000 0.989 250 G CA -0.022 44.849 45.100 -0.382 0.000 0.676 250 G HN 0.857 nan 8.290 nan 0.000 0.522 251 A N -0.244 122.378 122.820 -0.330 0.000 2.448 251 A HA 0.512 4.832 4.320 -0.001 0.000 0.239 251 A C 0.550 177.967 177.584 -0.278 0.000 1.080 251 A CA 0.259 52.160 52.037 -0.226 0.000 0.779 251 A CB 0.326 19.424 19.000 0.163 0.000 1.026 251 A HN 0.664 nan 8.150 nan 0.000 0.499 252 W N 0.758 122.068 121.300 0.018 0.000 2.551 252 W HA 0.536 5.196 4.660 -0.001 0.000 0.330 252 W C -0.782 175.761 176.519 0.040 0.000 1.063 252 W CA -0.536 56.810 57.345 0.002 0.000 1.222 252 W CB 1.649 31.082 29.460 -0.044 0.000 1.349 252 W HN 0.523 nan 8.180 nan 0.000 0.536 253 L N 3.227 124.588 121.223 0.229 0.000 2.385 253 L HA 0.667 5.007 4.340 -0.001 0.000 0.273 253 L C -1.158 175.624 176.870 -0.147 0.000 0.990 253 L CA -0.738 54.192 54.840 0.150 0.000 0.821 253 L CB 1.761 43.970 42.059 0.251 0.000 1.279 253 L HN 0.105 nan 8.230 nan 0.000 0.412 254 V N 4.373 124.196 119.914 -0.152 0.000 2.540 254 V HA 0.618 4.738 4.120 -0.001 0.000 0.302 254 V C -0.864 175.094 176.094 -0.226 0.000 1.035 254 V CA -0.625 61.496 62.300 -0.298 0.000 0.873 254 V CB 1.872 33.594 31.823 -0.170 0.000 0.992 254 V HN 0.816 nan 8.190 nan 0.000 0.428 255 N N 2.158 120.666 118.700 -0.320 0.000 2.549 255 N HA 0.323 5.063 4.740 -0.001 0.000 0.281 255 N C 0.147 175.615 175.510 -0.070 0.000 1.084 255 N CA 0.023 53.004 53.050 -0.115 0.000 0.862 255 N CB 2.043 40.536 38.487 0.009 0.000 1.333 255 N HN 0.720 nan 8.380 nan 0.000 0.523 256 T N 0.079 114.627 114.554 -0.009 0.000 3.129 256 T HA 0.455 4.805 4.350 -0.001 0.000 0.267 256 T C 1.096 175.816 174.700 0.033 0.000 1.018 256 T CA 0.263 62.377 62.100 0.024 0.000 0.903 256 T CB 0.390 69.282 68.868 0.041 0.000 1.067 256 T HN 0.315 nan 8.240 nan 0.000 0.549 257 A N 2.483 125.324 122.820 0.035 0.000 1.991 257 A HA 0.538 4.857 4.320 -0.001 0.000 0.217 257 A C 0.939 178.532 177.584 0.015 0.000 1.487 257 A CA 0.240 52.298 52.037 0.034 0.000 0.603 257 A CB 0.178 19.203 19.000 0.042 0.000 1.112 257 A HN 0.381 nan 8.150 nan 0.000 0.492 258 R N -2.109 118.408 120.500 0.028 0.000 2.725 258 R HA 0.403 4.743 4.340 -0.001 0.000 0.277 258 R C 0.944 177.298 176.300 0.090 0.000 0.987 258 R CA 0.066 56.181 56.100 0.024 0.000 0.901 258 R CB 1.030 31.325 30.300 -0.009 0.000 1.207 258 R HN 0.419 nan 8.270 nan 0.000 0.463 259 G N 0.799 109.680 108.800 0.136 0.000 2.422 259 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.218 259 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.218 259 G C 1.049 176.060 174.900 0.185 0.000 1.146 259 G CA 0.985 46.235 45.100 0.251 0.000 0.769 259 G HN 0.606 nan 8.290 nan 0.000 0.547 260 A N 0.310 123.133 122.820 0.004 0.000 2.209 260 A HA 0.230 4.549 4.320 -0.001 0.000 0.212 260 A C 2.190 179.726 177.584 -0.079 0.000 1.158 260 A CA 0.449 52.368 52.037 -0.197 0.000 0.742 260 A CB -0.308 18.330 19.000 -0.603 0.000 0.790 260 A HN 0.406 nan 8.150 nan 0.000 0.472 261 I N -0.528 120.045 120.570 0.006 0.000 2.454 261 I HA -0.192 3.978 4.170 -0.001 0.000 0.254 261 I C 0.533 176.700 176.117 0.084 0.000 1.156 261 I CA 0.089 61.406 61.300 0.029 0.000 1.433 261 I CB -0.300 37.725 38.000 0.042 0.000 1.082 261 I HN 0.264 nan 8.210 nan 0.000 0.432 262 C N 0.608 120.007 119.300 0.164 0.000 2.364 262 C HA 0.399 4.858 4.460 -0.001 0.000 0.356 262 C C 0.483 175.560 174.990 0.146 0.000 1.201 262 C CA -0.846 58.298 59.018 0.209 0.000 2.227 262 C CB 1.509 29.513 27.740 0.440 0.000 2.387 262 C HN -0.053 nan 8.230 nan 0.000 0.546 263 V N 3.525 123.503 119.914 0.106 0.000 2.368 263 V HA 0.279 4.399 4.120 -0.001 0.000 0.266 263 V C 1.146 177.296 176.094 0.094 0.000 1.045 263 V CA 0.388 62.725 62.300 0.063 0.000 0.899 263 V CB 0.486 32.325 31.823 0.026 0.000 1.006 263 V HN 1.147 nan 8.190 nan 0.000 0.470 264 A N 4.250 127.067 122.820 -0.006 0.000 1.883 264 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 264 A C 2.042 179.680 177.584 0.091 0.000 1.186 264 A CA 1.490 53.457 52.037 -0.117 0.000 0.624 264 A CB -0.247 18.312 19.000 -0.735 0.000 0.822 264 A HN 0.754 nan 8.150 nan 0.000 0.444 265 E N 0.215 120.396 120.200 -0.032 0.000 2.150 265 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 265 E C 1.447 178.057 176.600 0.016 0.000 0.985 265 E CA 1.264 57.660 56.400 -0.006 0.000 0.814 265 E CB -0.400 29.273 29.700 -0.044 0.000 0.752 265 E HN 0.602 nan 8.360 nan 0.000 0.466 266 D N 0.234 120.640 120.400 0.010 0.000 2.117 266 D HA -0.099 4.541 4.640 -0.001 0.000 0.198 266 D C 2.133 178.398 176.300 -0.059 0.000 0.982 266 D CA 0.560 54.545 54.000 -0.025 0.000 0.828 266 D CB -0.246 40.537 40.800 -0.029 0.000 0.967 266 D HN -0.004 nan 8.370 nan 0.000 0.464 267 V N 1.414 121.308 119.914 -0.033 0.000 2.295 267 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 267 V C 2.522 178.515 176.094 -0.168 0.000 1.049 267 V CA 1.867 64.050 62.300 -0.194 0.000 1.024 267 V CB -0.875 30.702 31.823 -0.411 0.000 0.648 267 V HN 0.197 nan 8.190 nan 0.000 0.447 268 A N 0.086 122.914 122.820 0.013 0.000 1.892 268 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 268 A C 2.433 180.002 177.584 -0.025 0.000 1.188 268 A CA 2.481 54.535 52.037 0.028 0.000 0.631 268 A CB -0.963 18.117 19.000 0.134 0.000 0.822 268 A HN 0.613 nan 8.150 nan 0.000 0.447 269 A N -0.427 122.376 122.820 -0.029 0.000 1.933 269 A HA 0.149 4.469 4.320 -0.001 0.000 0.218 269 A C 2.476 180.014 177.584 -0.077 0.000 1.175 269 A CA 2.159 54.168 52.037 -0.046 0.000 0.628 269 A CB -0.925 18.050 19.000 -0.041 0.000 0.814 269 A HN 1.107 nan 8.150 nan 0.000 0.444 270 A N -0.751 122.002 122.820 -0.112 0.000 1.930 270 A HA 0.050 4.369 4.320 -0.001 0.000 0.217 270 A C 2.091 179.589 177.584 -0.144 0.000 1.175 270 A CA 1.561 53.509 52.037 -0.148 0.000 0.627 270 A CB -0.524 18.344 19.000 -0.219 0.000 0.815 270 A HN 0.583 nan 8.150 nan 0.000 0.443 271 L N 0.244 121.386 121.223 -0.135 0.000 2.046 271 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 271 L C 2.176 178.994 176.870 -0.086 0.000 1.077 271 L CA 2.406 57.182 54.840 -0.106 0.000 0.747 271 L CB -0.653 41.355 42.059 -0.086 0.000 0.896 271 L HN 0.522 nan 8.230 nan 0.000 0.432 272 E N -0.865 119.295 120.200 -0.068 0.000 2.077 272 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 272 E C 2.131 178.685 176.600 -0.076 0.000 0.989 272 E CA 1.524 57.888 56.400 -0.059 0.000 0.800 272 E CB -0.244 29.434 29.700 -0.037 0.000 0.746 272 E HN 0.677 nan 8.360 nan 0.000 0.452 273 S N -0.993 114.658 115.700 -0.082 0.000 2.522 273 S HA 0.096 4.566 4.470 -0.001 0.000 0.227 273 S C 1.692 176.231 174.600 -0.102 0.000 0.986 273 S CA 0.571 58.722 58.200 -0.083 0.000 0.929 273 S CB 0.400 63.555 63.200 -0.075 0.000 0.769 273 S HN 0.418 nan 8.310 nan 0.000 0.529 274 G N 0.878 109.605 108.800 -0.122 0.000 2.175 274 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.244 274 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.244 274 G C 0.741 175.551 174.900 -0.149 0.000 0.982 274 G CA 0.646 45.659 45.100 -0.146 0.000 0.641 274 G HN 0.569 nan 8.290 nan 0.000 0.527 275 Q N 0.134 119.853 119.800 -0.134 0.000 2.152 275 Q HA 0.108 4.448 4.340 -0.001 0.000 0.206 275 Q C 1.169 177.067 176.000 -0.170 0.000 0.985 275 Q CA 1.535 57.256 55.803 -0.136 0.000 0.863 275 Q CB -0.133 28.521 28.738 -0.141 0.000 0.904 275 Q HN 0.654 nan 8.270 nan 0.000 0.422 276 L N 0.581 121.690 121.223 -0.190 0.000 2.329 276 L HA 0.431 4.771 4.340 -0.001 0.000 0.279 276 L C 0.932 177.672 176.870 -0.217 0.000 1.014 276 L CA -0.503 54.217 54.840 -0.201 0.000 0.814 276 L CB 1.602 43.558 42.059 -0.172 0.000 1.257 276 L HN 0.043 nan 8.230 nan 0.000 0.424 277 R N 1.413 121.704 120.500 -0.348 0.000 2.200 277 R HA 0.180 4.519 4.340 -0.001 0.000 0.208 277 R C 0.370 176.620 176.300 -0.083 0.000 1.033 277 R CA 0.617 56.513 56.100 -0.340 0.000 1.000 277 R CB 0.466 30.326 30.300 -0.734 0.000 0.906 277 R HN 0.838 nan 8.270 nan 0.000 0.462 278 G N -1.222 107.581 108.800 0.005 0.000 2.702 278 G HA2 0.317 4.276 3.960 -0.001 0.000 0.296 278 G HA3 0.317 4.276 3.960 -0.001 0.000 0.296 278 G C -2.438 172.573 174.900 0.186 0.000 1.463 278 G CA -0.555 44.672 45.100 0.212 0.000 0.890 278 G HN 0.096 nan 8.290 nan 0.000 0.534 279 Y N 0.430 120.708 120.300 -0.036 0.000 2.457 279 Y HA 0.742 5.291 4.550 -0.001 0.000 0.343 279 Y C 0.168 175.973 175.900 -0.158 0.000 0.994 279 Y CA 0.053 58.060 58.100 -0.154 0.000 1.031 279 Y CB 2.277 40.534 38.460 -0.338 0.000 1.246 279 Y HN 1.017 nan 8.280 nan 0.000 0.449 280 G N 1.346 109.674 108.800 -0.787 0.000 2.687 280 G HA2 0.687 4.647 3.960 -0.001 0.000 0.291 280 G HA3 0.687 4.647 3.960 -0.001 0.000 0.291 280 G C -0.789 173.738 174.900 -0.622 0.000 1.420 280 G CA -0.448 44.344 45.100 -0.513 0.000 0.796 280 G HN 1.508 nan 8.290 nan 0.000 0.485 281 G N -0.696 107.954 108.800 -0.251 0.000 2.346 281 G HA2 0.453 4.413 3.960 -0.001 0.000 0.294 281 G HA3 0.453 4.413 3.960 -0.001 0.000 0.294 281 G C -0.619 174.311 174.900 0.050 0.000 1.294 281 G CA 0.730 45.765 45.100 -0.108 0.000 0.962 281 G HN 1.384 nan 8.290 nan 0.000 0.508 282 D N -1.537 118.923 120.400 0.099 0.000 2.556 282 D HA 0.281 4.920 4.640 -0.001 0.000 0.237 282 D C 0.704 177.221 176.300 0.363 0.000 1.296 282 D CA 0.737 54.910 54.000 0.289 0.000 0.807 282 D CB 0.274 41.186 40.800 0.187 0.000 1.084 282 D HN 1.258 nan 8.370 nan 0.000 0.510 283 V N -2.535 117.456 119.914 0.128 0.000 2.628 283 V HA 0.900 5.020 4.120 -0.001 0.000 0.306 283 V C -1.330 174.844 176.094 0.133 0.000 1.045 283 V CA -0.708 61.684 62.300 0.154 0.000 0.905 283 V CB 1.509 33.351 31.823 0.032 0.000 0.997 283 V HN 0.030 nan 8.190 nan 0.000 0.436 284 W N 3.018 124.412 121.300 0.157 0.000 3.031 284 W HA 0.785 5.446 4.660 0.001 0.000 0.337 284 W C -1.259 175.335 176.519 0.126 0.000 1.187 284 W CA -0.784 56.615 57.345 0.091 0.000 1.166 284 W CB 2.078 31.488 29.460 -0.084 0.000 1.437 284 W HN 0.693 nan 8.180 nan 0.000 0.551 285 F N 4.640 124.675 119.950 0.140 0.000 2.585 285 F HA 0.613 5.140 4.527 -0.001 0.000 0.319 285 F C -2.271 173.622 175.800 0.154 0.000 1.165 285 F CA -2.726 55.338 58.000 0.108 0.000 0.949 285 F CB 1.215 40.236 39.000 0.034 0.000 1.218 285 F HN 0.030 nan 8.300 nan 0.000 0.453 286 P HA 0.161 nan 4.420 nan 0.000 0.273 286 P C -1.707 175.580 177.300 -0.022 0.000 1.250 286 P CA -0.210 62.603 63.100 -0.478 0.000 0.793 286 P CB 0.884 32.321 31.700 -0.439 0.000 1.011 287 Q N 0.274 120.100 119.800 0.044 0.000 2.271 287 Q HA 0.400 4.739 4.340 -0.001 0.000 0.268 287 Q C -2.404 173.640 176.000 0.072 0.000 1.021 287 Q CA -1.776 54.078 55.803 0.086 0.000 0.802 287 Q CB 1.254 30.105 28.738 0.189 0.000 1.282 287 Q HN 0.318 nan 8.270 nan 0.000 0.431 288 P HA 0.119 nan 4.420 nan 0.000 0.268 288 P C -1.103 176.101 177.300 -0.160 0.000 1.208 288 P CA -0.208 62.851 63.100 -0.068 0.000 0.777 288 P CB 0.488 32.158 31.700 -0.050 0.000 0.875 289 A N 4.046 126.631 122.820 -0.392 0.000 2.491 289 A HA 0.376 4.696 4.320 -0.001 0.000 0.261 289 A C -1.877 175.573 177.584 -0.224 0.000 1.101 289 A CA -0.931 50.855 52.037 -0.418 0.000 0.772 289 A CB -1.172 17.157 19.000 -1.117 0.000 1.043 289 A HN 0.413 nan 8.150 nan 0.000 0.501 290 P HA 0.079 nan 4.420 nan 0.000 0.270 290 P C 0.623 177.909 177.300 -0.024 0.000 1.227 290 P CA -0.224 62.850 63.100 -0.044 0.000 0.788 290 P CB 0.502 32.190 31.700 -0.020 0.000 0.926 291 K N 0.936 121.323 120.400 -0.022 0.000 2.211 291 K HA -0.157 4.162 4.320 -0.001 0.000 0.204 291 K C 0.958 177.583 176.600 0.041 0.000 1.047 291 K CA 1.728 58.014 56.287 -0.002 0.000 0.935 291 K CB -0.333 32.164 32.500 -0.004 0.000 0.728 291 K HN 0.616 nan 8.250 nan 0.000 0.452 292 D N -0.803 119.621 120.400 0.039 0.000 2.340 292 D HA -0.092 4.547 4.640 -0.001 0.000 0.217 292 D C 0.364 176.705 176.300 0.069 0.000 1.081 292 D CA -0.122 53.905 54.000 0.045 0.000 0.842 292 D CB -0.477 40.327 40.800 0.007 0.000 0.934 292 D HN 0.082 nan 8.370 nan 0.000 0.511 293 H N 2.358 121.443 119.070 0.026 0.000 3.034 293 H HA 0.001 4.557 4.556 0.000 0.000 0.324 293 H C -1.310 174.100 175.328 0.137 0.000 1.015 293 H CA -0.592 55.491 56.048 0.059 0.000 1.429 293 H CB 1.452 31.301 29.762 0.145 0.000 1.429 293 H HN -0.032 nan 8.280 nan 0.000 0.585 294 P HA -0.142 nan 4.420 nan 0.000 0.222 294 P C 1.135 178.714 177.300 0.466 0.000 1.147 294 P CA 0.912 64.105 63.100 0.155 0.000 0.790 294 P CB -0.013 31.685 31.700 -0.003 0.000 0.780 295 W N 0.969 122.572 121.300 0.505 0.000 2.699 295 W HA 0.111 4.769 4.660 -0.002 0.000 0.249 295 W C 2.304 179.050 176.519 0.377 0.000 1.280 295 W CA 0.098 57.628 57.345 0.309 0.000 1.345 295 W CB -1.188 28.276 29.460 0.006 0.000 1.128 295 W HN 0.066 nan 8.180 nan 0.000 0.642 296 R N -0.071 120.840 120.500 0.685 0.000 2.062 296 R HA -0.100 4.240 4.340 -0.001 0.000 0.229 296 R C 1.129 177.616 176.300 0.311 0.000 1.128 296 R CA 1.561 57.952 56.100 0.485 0.000 0.960 296 R CB -0.338 30.164 30.300 0.337 0.000 0.855 296 R HN -0.012 nan 8.270 nan 0.000 0.432 297 D N 0.209 120.764 120.400 0.257 0.000 2.379 297 D HA 0.027 4.667 4.640 -0.001 0.000 0.208 297 D C 0.542 176.932 176.300 0.151 0.000 1.065 297 D CA 0.164 54.267 54.000 0.173 0.000 0.848 297 D CB 0.160 41.039 40.800 0.131 0.000 0.949 297 D HN 0.234 nan 8.370 nan 0.000 0.509 298 M N 0.468 120.176 119.600 0.179 0.000 2.248 298 M HA 0.283 4.762 4.480 -0.001 0.000 0.345 298 M C -0.114 176.244 176.300 0.097 0.000 1.243 298 M CA 0.298 55.674 55.300 0.127 0.000 1.090 298 M CB 0.899 33.578 32.600 0.132 0.000 1.683 298 M HN -0.355 nan 8.290 nan 0.000 0.450 299 R N 2.130 122.670 120.500 0.066 0.000 2.808 299 R HA 0.444 4.783 4.340 -0.001 0.000 0.272 299 R C -0.812 175.504 176.300 0.026 0.000 0.995 299 R CA -0.912 55.223 56.100 0.058 0.000 0.917 299 R CB 1.003 31.343 30.300 0.067 0.000 1.217 299 R HN 0.977 nan 8.270 nan 0.000 0.471 300 N N 0.307 119.020 118.700 0.022 0.000 2.285 300 N HA -0.036 4.704 4.740 -0.001 0.000 0.262 300 N C 0.654 176.136 175.510 -0.047 0.000 1.299 300 N CA -0.214 52.818 53.050 -0.030 0.000 0.930 300 N CB 0.380 38.844 38.487 -0.037 0.000 1.157 300 N HN 0.577 nan 8.380 nan 0.000 0.532 301 K N -1.589 118.717 120.400 -0.156 0.000 2.360 301 K HA -0.142 4.178 4.320 -0.001 0.000 0.201 301 K C 0.646 177.207 176.600 -0.064 0.000 1.046 301 K CA 1.307 57.489 56.287 -0.175 0.000 0.945 301 K CB -0.451 31.854 32.500 -0.326 0.000 0.750 301 K HN 0.635 nan 8.250 nan 0.000 0.464 302 Y N 0.477 120.789 120.300 0.021 0.000 2.458 302 Y HA 0.197 4.746 4.550 -0.001 0.000 0.256 302 Y C 1.098 177.011 175.900 0.022 0.000 1.159 302 Y CA -0.350 57.763 58.100 0.022 0.000 1.261 302 Y CB 1.099 39.576 38.460 0.029 0.000 1.119 302 Y HN 0.357 nan 8.280 nan 0.000 0.524 303 G N 0.694 109.586 108.800 0.155 0.000 2.136 303 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.242 303 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.242 303 G C 0.119 175.080 174.900 0.103 0.000 0.989 303 G CA 0.176 45.339 45.100 0.105 0.000 0.682 303 G HN 0.584 nan 8.290 nan 0.000 0.522 304 A N -1.928 120.968 122.820 0.126 0.000 3.423 304 A HA 1.032 5.352 4.320 -0.001 0.000 0.226 304 A C 1.896 179.553 177.584 0.122 0.000 1.055 304 A CA 0.953 53.063 52.037 0.121 0.000 0.786 304 A CB -0.033 19.049 19.000 0.136 0.000 1.400 304 A HN 2.118 nan 8.150 nan 0.000 0.673 305 G N -0.365 108.523 108.800 0.146 0.000 2.143 305 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.248 305 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.248 305 G C -0.096 174.878 174.900 0.123 0.000 0.991 305 G CA 0.521 45.712 45.100 0.152 0.000 0.689 305 G HN 1.011 nan 8.290 nan 0.000 0.522 306 N N 0.184 118.953 118.700 0.115 0.000 2.479 306 N HA 0.638 5.377 4.740 -0.001 0.000 0.261 306 N C 0.213 175.789 175.510 0.109 0.000 0.979 306 N CA 0.254 53.370 53.050 0.110 0.000 0.930 306 N CB 1.302 39.864 38.487 0.124 0.000 1.172 306 N HN 0.628 nan 8.380 nan 0.000 0.499 307 A N 4.544 127.408 122.820 0.074 0.000 2.855 307 A HA 0.297 4.616 4.320 -0.001 0.000 0.301 307 A C 0.231 177.866 177.584 0.084 0.000 1.076 307 A CA -0.478 51.604 52.037 0.075 0.000 1.004 307 A CB -0.113 18.903 19.000 0.027 0.000 1.152 307 A HN 0.519 nan 8.150 nan 0.000 0.531 308 M N 1.613 121.294 119.600 0.136 0.000 2.245 308 M HA 0.286 4.766 4.480 -0.001 0.000 0.344 308 M C 0.690 177.210 176.300 0.367 0.000 1.170 308 M CA 0.650 56.081 55.300 0.218 0.000 1.135 308 M CB 0.256 33.034 32.600 0.296 0.000 1.574 308 M HN 0.600 nan 8.290 nan 0.000 0.452 309 T N 0.806 115.651 114.554 0.485 0.000 2.883 309 T HA 0.793 5.142 4.350 -0.001 0.000 0.296 309 T C -2.859 172.250 174.700 0.681 0.000 1.117 309 T CA -1.849 60.572 62.100 0.534 0.000 1.006 309 T CB 2.024 71.272 68.868 0.634 0.000 1.191 309 T HN 0.281 nan 8.240 nan 0.000 0.508 310 P HA 0.198 nan 4.420 nan 0.000 0.274 310 P C -0.719 176.935 177.300 0.589 0.000 1.260 310 P CA -0.286 63.043 63.100 0.381 0.000 0.793 310 P CB 0.052 31.828 31.700 0.127 0.000 1.048 311 H N 0.686 120.002 119.070 0.409 0.000 3.067 311 H HA 0.162 4.719 4.556 0.002 0.000 0.265 311 H C -0.147 175.506 175.328 0.543 0.000 1.234 311 H CA 0.009 56.323 56.048 0.443 0.000 1.452 311 H CB -1.038 28.954 29.762 0.383 0.000 1.527 311 H HN 0.475 nan 8.280 nan 0.000 0.486 312 Y N 1.686 122.078 120.300 0.152 0.000 2.710 312 Y HA 0.114 4.664 4.550 -0.001 0.000 0.278 312 Y C 1.723 177.561 175.900 -0.103 0.000 1.014 312 Y CA 0.355 58.420 58.100 -0.057 0.000 1.227 312 Y CB -0.406 38.023 38.460 -0.052 0.000 1.408 312 Y HN 0.425 nan 8.280 nan 0.000 0.580 313 S N 0.807 116.073 115.700 -0.724 0.000 2.374 313 S HA -0.156 4.313 4.470 -0.001 0.000 0.227 313 S C 1.861 176.324 174.600 -0.229 0.000 1.037 313 S CA 1.588 59.338 58.200 -0.751 0.000 1.024 313 S CB -1.245 61.476 63.200 -0.799 0.000 0.861 313 S HN 0.681 nan 8.310 nan 0.000 0.456 314 G N -0.502 108.339 108.800 0.068 0.000 3.181 314 G HA2 0.260 4.219 3.960 -0.001 0.000 0.219 314 G HA3 0.260 4.219 3.960 -0.001 0.000 0.219 314 G C 0.669 175.632 174.900 0.105 0.000 1.182 314 G CA 0.556 45.810 45.100 0.257 0.000 0.791 314 G HN 0.543 nan 8.290 nan 0.000 0.537 315 T N 0.982 115.356 114.554 -0.299 0.000 3.380 315 T HA 0.252 4.602 4.350 -0.001 0.000 0.289 315 T C 1.165 175.748 174.700 -0.195 0.000 1.012 315 T CA 0.193 62.032 62.100 -0.436 0.000 0.944 315 T CB -0.549 67.613 68.868 -1.177 0.000 1.172 315 T HN 0.337 nan 8.240 nan 0.000 0.502 316 T N -0.023 114.463 114.554 -0.113 0.000 2.791 316 T HA 0.207 4.556 4.350 -0.001 0.000 0.323 316 T C 1.729 176.383 174.700 -0.077 0.000 1.082 316 T CA -0.457 61.620 62.100 -0.038 0.000 1.084 316 T CB 0.441 69.294 68.868 -0.024 0.000 0.992 316 T HN 0.237 nan 8.240 nan 0.000 0.547 317 L N 0.346 121.545 121.223 -0.039 0.000 2.191 317 L HA -0.059 4.281 4.340 -0.001 0.000 0.212 317 L C 2.514 179.361 176.870 -0.038 0.000 1.103 317 L CA 1.238 56.057 54.840 -0.035 0.000 0.769 317 L CB -0.607 41.436 42.059 -0.027 0.000 0.908 317 L HN 0.703 nan 8.230 nan 0.000 0.438 318 D N 0.523 120.888 120.400 -0.057 0.000 2.117 318 D HA -0.135 4.505 4.640 -0.001 0.000 0.198 318 D C 2.279 178.484 176.300 -0.159 0.000 0.982 318 D CA 1.522 55.480 54.000 -0.070 0.000 0.828 318 D CB 0.052 40.821 40.800 -0.051 0.000 0.967 318 D HN 0.312 nan 8.370 nan 0.000 0.464 319 A N 1.192 123.864 122.820 -0.247 0.000 1.902 319 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 319 A C 2.150 179.224 177.584 -0.850 0.000 1.181 319 A CA 1.410 53.121 52.037 -0.542 0.000 0.623 319 A CB -0.670 18.025 19.000 -0.509 0.000 0.818 319 A HN 0.207 nan 8.150 nan 0.000 0.443 320 Q N -0.933 118.589 119.800 -0.462 0.000 2.124 320 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 320 Q C 2.167 178.154 176.000 -0.021 0.000 0.977 320 Q CA 1.835 57.528 55.803 -0.184 0.000 0.850 320 Q CB -0.454 28.307 28.738 0.037 0.000 0.901 320 Q HN 0.685 nan 8.270 nan 0.000 0.429 321 T N 0.793 115.349 114.554 0.004 0.000 2.684 321 T HA -0.155 4.194 4.350 -0.001 0.000 0.267 321 T C 1.735 176.366 174.700 -0.115 0.000 1.036 321 T CA 1.163 63.246 62.100 -0.027 0.000 1.148 321 T CB -0.140 68.748 68.868 0.034 0.000 0.863 321 T HN 0.272 nan 8.240 nan 0.000 0.436 322 R N -0.086 120.332 120.500 -0.137 0.000 2.091 322 R HA -0.075 4.264 4.340 -0.001 0.000 0.238 322 R C 2.387 178.715 176.300 0.046 0.000 1.136 322 R CA 1.575 57.627 56.100 -0.080 0.000 0.959 322 R CB -0.535 29.701 30.300 -0.107 0.000 0.856 322 R HN 0.577 nan 8.270 nan 0.000 0.437 323 Y N 0.296 120.595 120.300 -0.001 0.000 2.181 323 Y HA -0.221 4.327 4.550 -0.004 0.000 0.288 323 Y C 2.697 178.580 175.900 -0.030 0.000 1.146 323 Y CA 0.227 58.330 58.100 0.006 0.000 1.164 323 Y CB -0.219 38.263 38.460 0.035 0.000 0.982 323 Y HN 0.178 nan 8.280 nan 0.000 0.515 324 A N 0.387 123.253 122.820 0.075 0.000 1.858 324 A HA -0.262 4.057 4.320 -0.001 0.000 0.216 324 A C 2.021 179.545 177.584 -0.100 0.000 1.190 324 A CA 1.821 53.815 52.037 -0.072 0.000 0.617 324 A CB -0.823 17.965 19.000 -0.353 0.000 0.827 324 A HN 0.475 nan 8.150 nan 0.000 0.443 325 Q N -0.796 118.929 119.800 -0.124 0.000 2.096 325 Q HA -0.108 4.232 4.340 -0.001 0.000 0.204 325 Q C 2.143 178.112 176.000 -0.051 0.000 0.982 325 Q CA 1.385 57.121 55.803 -0.112 0.000 0.850 325 Q CB -0.438 28.240 28.738 -0.100 0.000 0.901 325 Q HN 0.696 nan 8.270 nan 0.000 0.422 326 G N -0.517 108.288 108.800 0.009 0.000 2.408 326 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 326 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 326 G C 1.332 176.255 174.900 0.038 0.000 1.150 326 G CA 1.198 46.322 45.100 0.041 0.000 0.776 326 G HN 0.258 nan 8.290 nan 0.000 0.542 327 T N 0.955 115.531 114.554 0.038 0.000 2.737 327 T HA -0.097 4.253 4.350 -0.001 0.000 0.265 327 T C 2.587 177.321 174.700 0.056 0.000 1.038 327 T CA 1.161 63.288 62.100 0.044 0.000 1.144 327 T CB -0.299 68.601 68.868 0.053 0.000 0.866 327 T HN 0.047 nan 8.240 nan 0.000 0.434 328 V N 2.489 122.409 119.914 0.011 0.000 2.250 328 V HA -0.306 3.813 4.120 -0.001 0.000 0.250 328 V C 2.177 178.247 176.094 -0.040 0.000 1.060 328 V CA 2.058 64.312 62.300 -0.077 0.000 1.030 328 V CB -0.906 30.723 31.823 -0.325 0.000 0.643 328 V HN 0.568 nan 8.190 nan 0.000 0.445 329 N N -0.169 118.511 118.700 -0.033 0.000 2.104 329 N HA -0.145 4.595 4.740 -0.001 0.000 0.190 329 N C 1.811 177.372 175.510 0.085 0.000 1.024 329 N CA 1.515 54.571 53.050 0.010 0.000 0.853 329 N CB -0.249 38.246 38.487 0.013 0.000 1.008 329 N HN 0.437 nan 8.380 nan 0.000 0.424 330 I N 0.899 121.539 120.570 0.116 0.000 2.202 330 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 330 I C 1.987 178.206 176.117 0.169 0.000 1.091 330 I CA 0.993 62.420 61.300 0.211 0.000 1.368 330 I CB -0.210 37.863 38.000 0.121 0.000 1.058 330 I HN 0.137 nan 8.210 nan 0.000 0.410 331 L N 0.239 121.488 121.223 0.044 0.000 2.046 331 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 331 L C 2.589 179.297 176.870 -0.270 0.000 1.077 331 L CA 1.301 56.008 54.840 -0.223 0.000 0.747 331 L CB -0.519 41.482 42.059 -0.097 0.000 0.896 331 L HN 0.233 nan 8.230 nan 0.000 0.432 332 E N 0.012 120.319 120.200 0.178 0.000 2.106 332 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 332 E C 2.213 178.865 176.600 0.088 0.000 0.984 332 E CA 1.397 57.981 56.400 0.307 0.000 0.806 332 E CB -0.004 29.866 29.700 0.283 0.000 0.750 332 E HN 0.216 nan 8.360 nan 0.000 0.458 333 S N -0.378 115.320 115.700 -0.003 0.000 2.370 333 S HA -0.128 4.342 4.470 -0.001 0.000 0.226 333 S C 1.544 175.966 174.600 -0.296 0.000 1.033 333 S CA 1.173 59.255 58.200 -0.197 0.000 1.011 333 S CB -0.485 62.533 63.200 -0.303 0.000 0.852 333 S HN 0.441 nan 8.310 nan 0.000 0.457 334 F N 1.335 121.155 119.950 -0.217 0.000 2.128 334 F HA 0.020 4.547 4.527 -0.000 0.000 0.295 334 F C 1.752 177.459 175.800 -0.154 0.000 1.100 334 F CA 1.206 59.137 58.000 -0.114 0.000 1.260 334 F CB -0.515 38.468 39.000 -0.028 0.000 1.009 334 F HN 0.191 nan 8.300 nan 0.000 0.476 335 F N 0.449 120.429 119.950 0.050 0.000 2.095 335 F HA -0.266 4.259 4.527 -0.003 0.000 0.298 335 F C 2.614 178.308 175.800 -0.176 0.000 1.104 335 F CA 1.353 59.334 58.000 -0.032 0.000 1.232 335 F CB -1.128 37.933 39.000 0.100 0.000 0.987 335 F HN 0.034 nan 8.300 nan 0.000 0.475 336 T N -2.259 112.299 114.554 0.007 0.000 3.155 336 T HA 0.148 4.497 4.350 -0.001 0.000 0.264 336 T C 1.751 176.273 174.700 -0.297 0.000 1.160 336 T CA 0.644 62.683 62.100 -0.102 0.000 1.075 336 T CB -0.457 68.365 68.868 -0.077 0.000 0.921 336 T HN 0.563 nan 8.240 nan 0.000 0.533 337 G N 1.543 109.986 108.800 -0.594 0.000 2.196 337 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.268 337 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.268 337 G C 0.900 175.215 174.900 -0.976 0.000 0.975 337 G CA 0.807 45.356 45.100 -0.919 0.000 0.648 337 G HN 0.581 nan 8.290 nan 0.000 0.538 338 K N -0.864 119.124 120.400 -0.688 0.000 2.103 338 K HA 0.251 4.570 4.320 -0.001 0.000 0.204 338 K C 1.111 177.514 176.600 -0.327 0.000 1.052 338 K CA 0.680 56.739 56.287 -0.380 0.000 0.945 338 K CB -0.186 32.171 32.500 -0.238 0.000 0.722 338 K HN 0.602 nan 8.250 nan 0.000 0.443 339 F N 1.639 121.399 119.950 -0.317 0.000 3.100 339 F HA -0.203 4.323 4.527 -0.001 0.000 0.283 339 F C -0.047 175.412 175.800 -0.569 0.000 0.900 339 F CA 0.537 58.169 58.000 -0.614 0.000 1.010 339 F CB -1.980 36.860 39.000 -0.267 0.000 1.029 339 F HN 0.265 nan 8.300 nan 0.000 0.637 340 D N 0.038 120.254 120.400 -0.306 0.000 2.982 340 D HA -0.002 4.637 4.640 -0.001 0.000 0.238 340 D C 0.145 176.399 176.300 -0.076 0.000 1.168 340 D CA -0.104 53.819 54.000 -0.129 0.000 0.947 340 D CB -0.685 40.063 40.800 -0.087 0.000 1.147 340 D HN 0.429 nan 8.370 nan 0.000 0.450 341 Y N 0.579 120.939 120.300 0.100 0.000 2.550 341 Y HA 0.059 4.608 4.550 -0.002 0.000 0.343 341 Y C 1.674 177.606 175.900 0.053 0.000 1.245 341 Y CA -0.582 57.564 58.100 0.078 0.000 1.462 341 Y CB 0.646 39.160 38.460 0.089 0.000 1.340 341 Y HN -0.233 nan 8.280 nan 0.000 0.604 342 R N 3.716 124.347 120.500 0.218 0.000 2.484 342 R HA -0.021 4.318 4.340 -0.001 0.000 0.293 342 R C -1.834 174.539 176.300 0.121 0.000 1.023 342 R CA -1.149 55.028 56.100 0.128 0.000 1.037 342 R CB 0.004 30.360 30.300 0.094 0.000 0.951 342 R HN 0.479 nan 8.270 nan 0.000 0.418 343 P HA -0.279 nan 4.420 nan 0.000 0.216 343 P C 1.220 178.554 177.300 0.056 0.000 1.154 343 P CA 1.284 64.431 63.100 0.077 0.000 0.865 343 P CB 0.117 31.851 31.700 0.057 0.000 0.789 344 Q N -0.684 119.145 119.800 0.048 0.000 2.291 344 Q HA -0.176 4.163 4.340 -0.001 0.000 0.206 344 Q C 0.756 176.774 176.000 0.030 0.000 0.976 344 Q CA 1.606 57.430 55.803 0.035 0.000 0.875 344 Q CB -1.010 27.749 28.738 0.034 0.000 0.927 344 Q HN 0.259 nan 8.270 nan 0.000 0.450 345 D N 1.028 121.448 120.400 0.033 0.000 2.323 345 D HA 0.163 4.802 4.640 -0.001 0.000 0.209 345 D C 0.334 176.608 176.300 -0.043 0.000 0.973 345 D CA 0.224 54.228 54.000 0.006 0.000 0.874 345 D CB 0.175 40.989 40.800 0.022 0.000 0.930 345 D HN 0.297 nan 8.370 nan 0.000 0.521 346 I N 1.494 122.044 120.570 -0.034 0.000 2.436 346 I HA 0.052 4.222 4.170 -0.001 0.000 0.289 346 I C 1.409 177.507 176.117 -0.032 0.000 1.083 346 I CA -0.152 61.103 61.300 -0.075 0.000 1.372 346 I CB 1.105 39.084 38.000 -0.035 0.000 1.408 346 I HN -0.180 nan 8.210 nan 0.000 0.516 347 I N 6.178 126.716 120.570 -0.053 0.000 2.499 347 I HA 0.061 4.230 4.170 -0.001 0.000 0.243 347 I C 0.375 176.500 176.117 0.013 0.000 1.085 347 I CA 0.747 62.053 61.300 0.010 0.000 1.422 347 I CB 0.149 38.144 38.000 -0.009 0.000 1.165 347 I HN 0.347 nan 8.210 nan 0.000 0.440 348 L N 1.674 122.838 121.223 -0.098 0.000 2.365 348 L HA 0.472 4.811 4.340 -0.001 0.000 0.273 348 L C -0.886 175.897 176.870 -0.146 0.000 1.000 348 L CA -0.341 54.400 54.840 -0.165 0.000 0.819 348 L CB 2.836 44.736 42.059 -0.265 0.000 1.284 348 L HN 0.087 nan 8.230 nan 0.000 0.418 349 L N 3.997 125.152 121.223 -0.112 0.000 2.294 349 L HA 0.391 4.730 4.340 -0.001 0.000 0.283 349 L C -0.264 176.549 176.870 -0.095 0.000 1.015 349 L CA -0.240 54.549 54.840 -0.085 0.000 0.831 349 L CB 0.794 42.839 42.059 -0.023 0.000 1.217 349 L HN 0.803 nan 8.230 nan 0.000 0.420 350 N N 3.949 122.589 118.700 -0.100 0.000 2.714 350 N HA -0.236 4.503 4.740 -0.001 0.000 0.252 350 N C 0.930 176.370 175.510 -0.116 0.000 1.014 350 N CA 0.794 53.784 53.050 -0.101 0.000 0.735 350 N CB -0.707 37.717 38.487 -0.105 0.000 0.924 350 N HN 1.086 nan 8.380 nan 0.000 0.540 351 G N -1.648 107.063 108.800 -0.149 0.000 2.241 351 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.244 351 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.244 351 G C -0.211 174.543 174.900 -0.243 0.000 0.998 351 G CA 0.369 45.355 45.100 -0.189 0.000 0.621 351 G HN 0.420 nan 8.290 nan 0.000 0.519 352 E N 0.240 120.326 120.200 -0.190 0.000 2.216 352 E HA 0.540 4.890 4.350 -0.001 0.000 0.279 352 E C 0.016 176.521 176.600 -0.159 0.000 0.997 352 E CA -0.753 55.552 56.400 -0.158 0.000 0.817 352 E CB 1.079 30.737 29.700 -0.069 0.000 1.096 352 E HN 0.423 nan 8.360 nan 0.000 0.393 353 Y N 0.000 120.275 120.300 -0.042 0.000 2.660 353 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 353 Y CA 0.000 58.077 58.100 -0.038 0.000 1.940 353 Y CB 0.000 38.438 38.460 -0.036 0.000 1.050 353 Y HN 0.000 nan 8.280 nan 0.000 0.758