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 3ce9_1_B DATA FIRST_RESID 5 DATA SEQUENCE SHRIAIPLIL EVGNNKIYNI GQIIKKGNFK RVSLYFGEGI YELFGETIEK DATA SEQUENCE SIKSSNIEIE AVETVKNIDF DEIGTNAFKI PAEVDALIGI GGGKAIDAVK DATA SEQUENCE YXAFLRKLPF ISVPTSTSND GFSSPVASLL INGKRTSVPA KTPDGIVVDI DATA SEQUENCE DVIKGSPEKF IYSGIGDLVS NITALYDWKF EEENHKSIID DFAVXISKKS DATA SEQUENCE VNSFVRTDFK SIKDEVFLKE LVDSLTXNGI AXEIAGNSSP ASGAEHLISH DATA SEQUENCE ALDKFLPNPQ LHGIQVGVAT YIXSKVHKHR EERIKKILSD TGFFNYVKGL DATA SEQUENCE NXKKSDFKRA ISEAHLIKPA RYTYLHVEKN CETAKEIVDT DEILRNIL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.681 174.600 0.134 0.000 1.055 5 S CA 0.000 58.256 58.200 0.093 0.000 1.107 5 S CB 0.000 63.239 63.200 0.064 0.000 0.593 6 H N 1.152 120.242 119.070 0.033 0.000 2.717 6 H HA 0.634 5.139 4.556 -0.086 0.000 0.366 6 H C -1.329 174.021 175.328 0.036 0.000 1.132 6 H CA -0.752 55.317 56.048 0.036 0.000 1.180 6 H CB 1.229 31.016 29.762 0.041 0.000 1.678 6 H HN 0.101 nan 8.280 nan 0.000 0.537 7 R N 4.173 124.437 120.500 -0.393 0.000 2.460 7 R HA 0.423 4.712 4.340 -0.085 0.000 0.303 7 R C -0.255 175.826 176.300 -0.365 0.000 0.968 7 R CA -0.902 54.991 56.100 -0.345 0.000 0.889 7 R CB 1.182 31.420 30.300 -0.102 0.000 1.123 7 R HN 0.567 nan 8.270 nan 0.000 0.455 8 I N 1.568 121.980 120.570 -0.264 0.000 2.354 8 I HA 0.366 4.484 4.170 -0.085 0.000 0.292 8 I C 0.121 176.227 176.117 -0.018 0.000 0.989 8 I CA -0.681 60.559 61.300 -0.100 0.000 1.188 8 I CB 1.881 39.845 38.000 -0.059 0.000 1.342 8 I HN 0.532 nan 8.210 nan 0.000 0.457 9 A N 8.201 131.037 122.820 0.027 0.000 2.644 9 A HA 0.519 4.788 4.320 -0.085 0.000 0.343 9 A C -0.257 177.356 177.584 0.048 0.000 1.324 9 A CA -0.518 51.541 52.037 0.037 0.000 0.846 9 A CB -0.054 18.976 19.000 0.049 0.000 1.128 9 A HN 0.498 nan 8.150 nan 0.000 0.484 10 I N 2.496 123.094 120.570 0.046 0.000 2.588 10 I HA 0.179 4.297 4.170 -0.085 0.000 0.283 10 I C -1.990 174.154 176.117 0.045 0.000 1.119 10 I CA -2.048 59.283 61.300 0.052 0.000 1.419 10 I CB 0.144 38.178 38.000 0.058 0.000 1.394 10 I HN 0.334 nan 8.210 nan 0.000 0.562 11 P HA 0.015 nan 4.420 nan 0.000 0.265 11 P C 0.744 178.065 177.300 0.036 0.000 1.193 11 P CA -0.272 62.853 63.100 0.042 0.000 0.765 11 P CB 0.713 32.434 31.700 0.035 0.000 0.823 12 L N 4.163 125.408 121.223 0.037 0.000 2.093 12 L HA 0.080 4.369 4.340 -0.085 0.000 0.208 12 L C 0.665 177.545 176.870 0.016 0.000 1.085 12 L CA 1.637 56.491 54.840 0.023 0.000 0.755 12 L CB -0.163 41.908 42.059 0.020 0.000 0.904 12 L HN 0.302 nan 8.230 nan 0.000 0.435 13 I N 0.476 121.060 120.570 0.023 0.000 2.389 13 I HA 0.286 4.405 4.170 -0.085 0.000 0.288 13 I C -1.157 174.969 176.117 0.015 0.000 0.999 13 I CA -0.347 60.962 61.300 0.015 0.000 1.129 13 I CB 1.505 39.516 38.000 0.019 0.000 1.288 13 I HN -0.131 nan 8.210 nan 0.000 0.444 14 L N 6.768 128.000 121.223 0.014 0.000 2.441 14 L HA 0.516 4.805 4.340 -0.085 0.000 0.270 14 L C -0.876 176.001 176.870 0.011 0.000 0.973 14 L CA -0.468 54.383 54.840 0.019 0.000 0.842 14 L CB 1.730 43.804 42.059 0.026 0.000 1.239 14 L HN 0.496 nan 8.230 nan 0.000 0.406 15 E N 4.052 124.255 120.200 0.005 0.000 2.283 15 E HA 0.428 4.727 4.350 -0.085 0.000 0.258 15 E C -1.348 175.244 176.600 -0.015 0.000 0.893 15 E CA -0.380 56.017 56.400 -0.006 0.000 0.798 15 E CB 3.203 32.894 29.700 -0.015 0.000 1.242 15 E HN 0.156 nan 8.360 nan 0.000 0.414 16 V N 1.839 121.747 119.914 -0.010 0.000 2.443 16 V HA 0.858 4.927 4.120 -0.085 0.000 0.293 16 V C 0.458 176.541 176.094 -0.019 0.000 1.021 16 V CA -0.187 62.100 62.300 -0.020 0.000 0.848 16 V CB 1.413 33.234 31.823 -0.004 0.000 0.998 16 V HN 0.838 nan 8.190 nan 0.000 0.424 17 G N 4.583 113.365 108.800 -0.032 0.000 2.399 17 G HA2 0.141 4.050 3.960 -0.085 0.000 0.256 17 G HA3 0.141 4.050 3.960 -0.085 0.000 0.256 17 G C -1.580 173.302 174.900 -0.029 0.000 1.236 17 G CA -0.735 44.352 45.100 -0.022 0.000 0.914 17 G HN 0.447 nan 8.290 nan 0.000 0.482 18 N N 1.147 119.836 118.700 -0.018 0.000 2.492 18 N HA 0.370 5.059 4.740 -0.085 0.000 0.289 18 N C -0.153 175.350 175.510 -0.011 0.000 1.133 18 N CA -0.369 52.671 53.050 -0.018 0.000 0.961 18 N CB 1.085 39.566 38.487 -0.010 0.000 1.186 18 N HN 0.540 nan 8.380 nan 0.000 0.493 19 N N 0.277 118.970 118.700 -0.012 0.000 2.740 19 N HA -0.151 4.538 4.740 -0.085 0.000 0.248 19 N C 0.386 175.917 175.510 0.035 0.000 1.062 19 N CA 0.587 53.646 53.050 0.015 0.000 0.704 19 N CB -0.360 38.140 38.487 0.021 0.000 0.968 19 N HN 0.520 nan 8.380 nan 0.000 0.547 20 K N -0.302 120.095 120.400 -0.004 0.000 2.128 20 K HA 0.223 4.491 4.320 -0.085 0.000 0.202 20 K C 1.936 178.529 176.600 -0.013 0.000 1.050 20 K CA 0.137 56.414 56.287 -0.016 0.000 0.966 20 K CB 0.110 32.578 32.500 -0.053 0.000 0.759 20 K HN 0.176 nan 8.250 nan 0.000 0.454 21 I N 0.836 121.385 120.570 -0.036 0.000 2.163 21 I HA -0.292 3.827 4.170 -0.085 0.000 0.243 21 I C 2.315 178.459 176.117 0.045 0.000 1.085 21 I CA 1.386 62.661 61.300 -0.041 0.000 1.347 21 I CB -1.073 36.862 38.000 -0.108 0.000 1.044 21 I HN 0.102 nan 8.210 nan 0.000 0.408 22 Y N 2.060 122.340 120.300 -0.032 0.000 2.333 22 Y HA -0.172 4.382 4.550 0.006 0.000 0.290 22 Y C 1.813 177.710 175.900 -0.006 0.000 1.144 22 Y CA 1.467 59.563 58.100 -0.007 0.000 1.228 22 Y CB -0.151 38.306 38.460 -0.004 0.000 0.985 22 Y HN 0.276 nan 8.280 nan 0.000 0.542 23 N N -0.173 118.533 118.700 0.009 0.000 2.234 23 N HA 0.035 4.723 4.740 -0.085 0.000 0.227 23 N C 1.516 176.998 175.510 -0.047 0.000 1.151 23 N CA 0.239 53.264 53.050 -0.042 0.000 0.865 23 N CB 0.084 38.592 38.487 0.035 0.000 1.066 23 N HN 0.412 nan 8.380 nan 0.000 0.515 24 I N 1.086 121.625 120.570 -0.051 0.000 2.264 24 I HA -0.170 3.948 4.170 -0.085 0.000 0.248 24 I C 2.082 178.183 176.117 -0.027 0.000 1.111 24 I CA 1.339 62.616 61.300 -0.038 0.000 1.382 24 I CB -0.156 37.821 38.000 -0.040 0.000 1.060 24 I HN 0.118 nan 8.210 nan 0.000 0.418 25 G N -0.655 108.119 108.800 -0.044 0.000 2.459 25 G HA2 -0.379 3.529 3.960 -0.085 0.000 0.217 25 G HA3 -0.379 3.529 3.960 -0.085 0.000 0.217 25 G C 1.576 176.464 174.900 -0.020 0.000 1.183 25 G CA 1.282 46.365 45.100 -0.029 0.000 0.776 25 G HN 0.521 nan 8.290 nan 0.000 0.552 26 Q N 0.341 120.121 119.800 -0.033 0.000 2.172 26 Q HA 0.197 4.486 4.340 -0.085 0.000 0.200 26 Q C 2.513 178.502 176.000 -0.018 0.000 0.964 26 Q CA 1.262 57.050 55.803 -0.024 0.000 0.855 26 Q CB -0.498 28.226 28.738 -0.023 0.000 0.918 26 Q HN 0.639 nan 8.270 nan 0.000 0.444 27 I N 0.620 121.182 120.570 -0.014 0.000 2.179 27 I HA -0.171 3.948 4.170 -0.085 0.000 0.242 27 I C 2.514 178.631 176.117 -0.001 0.000 1.088 27 I CA 1.760 63.054 61.300 -0.009 0.000 1.357 27 I CB -0.074 37.919 38.000 -0.012 0.000 1.051 27 I HN 0.631 nan 8.210 nan 0.000 0.409 28 I N -1.725 118.858 120.570 0.022 0.000 3.578 28 I HA -0.049 4.070 4.170 -0.085 0.000 0.295 28 I C 2.198 178.318 176.117 0.005 0.000 1.280 28 I CA 0.695 62.040 61.300 0.076 0.000 1.347 28 I CB -0.385 37.724 38.000 0.183 0.000 1.051 28 I HN 0.097 nan 8.210 nan 0.000 0.460 29 K N 2.377 122.762 120.400 -0.026 0.000 2.211 29 K HA -0.211 4.058 4.320 -0.085 0.000 0.204 29 K C 2.169 178.684 176.600 -0.143 0.000 1.047 29 K CA 1.324 57.570 56.287 -0.068 0.000 0.935 29 K CB -0.063 32.411 32.500 -0.043 0.000 0.728 29 K HN 0.389 nan 8.250 nan 0.000 0.452 30 K N -0.168 120.156 120.400 -0.126 0.000 2.211 30 K HA -0.118 4.151 4.320 -0.085 0.000 0.204 30 K C 1.719 178.164 176.600 -0.258 0.000 1.047 30 K CA 1.523 57.724 56.287 -0.142 0.000 0.935 30 K CB -0.187 32.260 32.500 -0.088 0.000 0.728 30 K HN 0.311 nan 8.250 nan 0.000 0.452 31 G N 0.433 108.958 108.800 -0.458 0.000 2.650 31 G HA2 -0.212 3.697 3.960 -0.085 0.000 0.214 31 G HA3 -0.212 3.697 3.960 -0.085 0.000 0.214 31 G C 0.425 174.704 174.900 -1.035 0.000 1.136 31 G CA 0.431 44.964 45.100 -0.944 0.000 0.789 31 G HN 0.550 nan 8.290 nan 0.000 0.536 32 N N -1.319 117.003 118.700 -0.629 0.000 2.747 32 N HA -0.181 4.508 4.740 -0.085 0.000 0.249 32 N C -0.549 174.797 175.510 -0.274 0.000 1.107 32 N CA 0.208 53.046 53.050 -0.352 0.000 0.707 32 N CB -1.954 36.396 38.487 -0.228 0.000 1.054 32 N HN 0.160 nan 8.380 nan 0.000 0.555 33 F N -0.231 119.717 119.950 -0.004 0.000 2.484 33 F HA 0.201 4.675 4.527 -0.087 0.000 0.360 33 F C 1.875 177.676 175.800 0.001 0.000 1.101 33 F CA -0.345 57.656 58.000 0.000 0.000 1.251 33 F CB 0.688 39.688 39.000 0.001 0.000 1.132 33 F HN -0.121 nan 8.300 nan 0.000 0.570 34 K N 0.964 121.477 120.400 0.188 0.000 2.308 34 K HA 0.195 4.464 4.320 -0.085 0.000 0.197 34 K C 0.476 177.132 176.600 0.093 0.000 1.049 34 K CA 0.053 56.402 56.287 0.103 0.000 0.991 34 K CB 0.349 32.890 32.500 0.068 0.000 0.836 34 K HN 0.656 nan 8.250 nan 0.000 0.500 35 R N 0.617 121.178 120.500 0.102 0.000 2.549 35 R HA 0.347 4.636 4.340 -0.085 0.000 0.291 35 R C -1.372 174.948 176.300 0.034 0.000 1.164 35 R CA -0.385 55.751 56.100 0.060 0.000 0.973 35 R CB 1.697 32.023 30.300 0.044 0.000 1.210 35 R HN 0.135 nan 8.270 nan 0.000 0.422 36 V N 0.183 120.109 119.914 0.020 0.000 2.960 36 V HA 0.772 4.841 4.120 -0.085 0.000 0.315 36 V C -0.609 175.487 176.094 0.004 0.000 1.087 36 V CA -0.640 61.650 62.300 -0.017 0.000 0.982 36 V CB 2.238 34.033 31.823 -0.045 0.000 1.039 36 V HN 0.635 nan 8.190 nan 0.000 0.437 37 S N 3.048 118.760 115.700 0.019 0.000 2.473 37 S HA 0.743 5.162 4.470 -0.085 0.000 0.307 37 S C -0.568 174.051 174.600 0.031 0.000 1.094 37 S CA -0.592 57.620 58.200 0.021 0.000 1.070 37 S CB 1.137 64.399 63.200 0.102 0.000 1.019 37 S HN 0.713 nan 8.310 nan 0.000 0.480 38 L N 3.561 124.746 121.223 -0.062 0.000 2.282 38 L HA 0.513 4.802 4.340 -0.085 0.000 0.288 38 L C -1.362 175.389 176.870 -0.198 0.000 1.033 38 L CA -0.677 54.125 54.840 -0.063 0.000 0.807 38 L CB 0.494 42.590 42.059 0.062 0.000 1.209 38 L HN 0.623 nan 8.230 nan 0.000 0.423 39 Y N 2.713 122.961 120.300 -0.087 0.000 2.328 39 Y HA 0.479 4.978 4.550 -0.086 0.000 0.333 39 Y C -0.399 175.430 175.900 -0.118 0.000 0.958 39 Y CA -0.411 57.687 58.100 -0.003 0.000 1.167 39 Y CB 1.359 39.827 38.460 0.012 0.000 1.151 39 Y HN 0.299 nan 8.280 nan 0.000 0.470 40 F N 1.317 121.373 119.950 0.177 0.000 2.443 40 F HA 0.609 5.083 4.527 -0.089 0.000 0.335 40 F C 1.008 176.895 175.800 0.145 0.000 1.104 40 F CA -1.053 57.047 58.000 0.167 0.000 1.013 40 F CB 1.435 40.548 39.000 0.190 0.000 1.136 40 F HN 0.590 nan 8.300 nan 0.000 0.470 41 G N 1.624 110.596 108.800 0.287 0.000 2.664 41 G HA2 0.134 4.043 3.960 -0.085 0.000 0.242 41 G HA3 0.134 4.043 3.960 -0.085 0.000 0.242 41 G C -0.438 174.587 174.900 0.208 0.000 1.225 41 G CA -0.616 44.606 45.100 0.204 0.000 0.849 41 G HN 0.682 nan 8.290 nan 0.000 0.581 42 E N -0.194 120.093 120.200 0.145 0.000 2.480 42 E HA 0.307 4.606 4.350 -0.085 0.000 0.258 42 E C 1.312 177.976 176.600 0.108 0.000 0.984 42 E CA 1.122 57.591 56.400 0.114 0.000 0.930 42 E CB 0.438 30.190 29.700 0.085 0.000 0.936 42 E HN 0.930 nan 8.360 nan 0.000 0.466 43 G N 3.463 112.315 108.800 0.086 0.000 2.205 43 G HA2 -0.284 3.624 3.960 -0.085 0.000 0.261 43 G HA3 -0.284 3.624 3.960 -0.085 0.000 0.261 43 G C 0.816 175.745 174.900 0.049 0.000 0.980 43 G CA 0.233 45.365 45.100 0.054 0.000 0.632 43 G HN 0.502 nan 8.290 nan 0.000 0.533 44 I N -0.257 120.393 120.570 0.133 0.000 2.406 44 I HA 0.030 4.149 4.170 -0.085 0.000 0.249 44 I C 2.197 178.376 176.117 0.105 0.000 1.122 44 I CA 1.339 62.759 61.300 0.199 0.000 1.431 44 I CB -1.355 36.883 38.000 0.398 0.000 1.087 44 I HN 0.356 nan 8.210 nan 0.000 0.424 45 Y N 2.411 122.623 120.300 -0.146 0.000 2.181 45 Y HA -0.305 4.198 4.550 -0.079 0.000 0.288 45 Y C 2.914 178.635 175.900 -0.298 0.000 1.146 45 Y CA 2.256 60.034 58.100 -0.536 0.000 1.164 45 Y CB -0.350 37.671 38.460 -0.731 0.000 0.982 45 Y HN 0.116 nan 8.280 nan 0.000 0.515 46 E N 0.218 120.381 120.200 -0.063 0.000 2.209 46 E HA -0.193 4.106 4.350 -0.085 0.000 0.196 46 E C 2.003 178.446 176.600 -0.263 0.000 0.993 46 E CA 1.611 57.953 56.400 -0.097 0.000 0.819 46 E CB -0.565 29.102 29.700 -0.055 0.000 0.745 46 E HN 0.691 nan 8.360 nan 0.000 0.477 47 L N -2.162 118.813 121.223 -0.415 0.000 2.168 47 L HA 0.217 4.506 4.340 -0.085 0.000 0.203 47 L C 1.675 177.996 176.870 -0.914 0.000 1.078 47 L CA 0.961 55.328 54.840 -0.788 0.000 0.780 47 L CB 0.046 41.339 42.059 -1.278 0.000 0.939 47 L HN 0.292 nan 8.230 nan 0.000 0.451 48 F N -1.638 118.235 119.950 -0.127 0.000 2.856 48 F HA 0.338 4.809 4.527 -0.094 0.000 0.338 48 F C 1.944 177.615 175.800 -0.215 0.000 1.100 48 F CA -0.124 57.818 58.000 -0.097 0.000 1.150 48 F CB -0.773 38.242 39.000 0.026 0.000 1.101 48 F HN -0.161 nan 8.300 nan 0.000 0.548 49 G N 0.750 109.217 108.800 -0.555 0.000 2.459 49 G HA2 -0.205 3.703 3.960 -0.085 0.000 0.217 49 G HA3 -0.205 3.703 3.960 -0.085 0.000 0.217 49 G C 1.583 176.075 174.900 -0.681 0.000 1.183 49 G CA 1.054 45.392 45.100 -1.270 0.000 0.776 49 G HN 0.313 nan 8.290 nan 0.000 0.552 50 E N -0.009 119.863 120.200 -0.547 0.000 2.051 50 E HA -0.124 4.175 4.350 -0.085 0.000 0.192 50 E C 2.815 179.390 176.600 -0.041 0.000 0.991 50 E CA 1.595 57.901 56.400 -0.156 0.000 0.799 50 E CB -0.513 29.139 29.700 -0.080 0.000 0.748 50 E HN 0.349 nan 8.360 nan 0.000 0.449 51 T N 1.961 116.509 114.554 -0.010 0.000 2.684 51 T HA -0.156 4.143 4.350 -0.085 0.000 0.267 51 T C 2.074 176.795 174.700 0.034 0.000 1.036 51 T CA 1.057 63.197 62.100 0.067 0.000 1.148 51 T CB -0.243 68.729 68.868 0.173 0.000 0.863 51 T HN 0.121 nan 8.240 nan 0.000 0.436 52 I N 0.672 121.281 120.570 0.066 0.000 2.226 52 I HA -0.155 3.963 4.170 -0.085 0.000 0.245 52 I C 2.750 178.913 176.117 0.075 0.000 1.100 52 I CA 1.389 62.741 61.300 0.087 0.000 1.374 52 I CB -0.368 37.748 38.000 0.194 0.000 1.057 52 I HN 0.329 nan 8.210 nan 0.000 0.413 53 E N 0.747 121.007 120.200 0.100 0.000 2.051 53 E HA -0.239 4.059 4.350 -0.085 0.000 0.192 53 E C 2.219 178.845 176.600 0.042 0.000 0.991 53 E CA 1.085 57.546 56.400 0.101 0.000 0.799 53 E CB 0.018 29.802 29.700 0.139 0.000 0.748 53 E HN 0.337 nan 8.360 nan 0.000 0.449 54 K N 0.365 120.775 120.400 0.016 0.000 2.032 54 K HA -0.160 4.108 4.320 -0.085 0.000 0.209 54 K C 2.420 178.986 176.600 -0.057 0.000 1.048 54 K CA 1.329 57.607 56.287 -0.015 0.000 0.927 54 K CB -0.251 32.236 32.500 -0.021 0.000 0.712 54 K HN -0.042 nan 8.250 nan 0.000 0.441 55 S N 0.782 116.422 115.700 -0.100 0.000 2.370 55 S HA -0.118 4.301 4.470 -0.085 0.000 0.226 55 S C 1.928 176.482 174.600 -0.077 0.000 1.033 55 S CA 1.114 59.220 58.200 -0.156 0.000 1.011 55 S CB -0.165 62.916 63.200 -0.197 0.000 0.852 55 S HN 0.241 nan 8.310 nan 0.000 0.457 56 I N 0.785 121.338 120.570 -0.028 0.000 2.286 56 I HA -0.116 4.003 4.170 -0.085 0.000 0.245 56 I C 2.537 178.658 176.117 0.006 0.000 1.104 56 I CA 1.077 62.378 61.300 0.001 0.000 1.397 56 I CB -0.257 37.760 38.000 0.028 0.000 1.072 56 I HN 0.250 nan 8.210 nan 0.000 0.417 57 K N 0.697 121.100 120.400 0.006 0.000 2.148 57 K HA -0.113 4.155 4.320 -0.085 0.000 0.204 57 K C 2.126 178.724 176.600 -0.003 0.000 1.050 57 K CA 1.746 58.038 56.287 0.009 0.000 0.942 57 K CB -0.161 32.347 32.500 0.014 0.000 0.724 57 K HN 0.372 nan 8.250 nan 0.000 0.446 58 S N -0.087 115.600 115.700 -0.020 0.000 2.561 58 S HA 0.023 4.442 4.470 -0.085 0.000 0.225 58 S C 1.506 176.091 174.600 -0.024 0.000 0.977 58 S CA 0.482 58.666 58.200 -0.026 0.000 0.926 58 S CB 0.255 63.427 63.200 -0.047 0.000 0.769 58 S HN -0.036 nan 8.310 nan 0.000 0.533 59 S N 2.002 117.690 115.700 -0.020 0.000 2.614 59 S HA 0.293 4.712 4.470 -0.085 0.000 0.230 59 S C 0.027 174.626 174.600 -0.002 0.000 0.952 59 S CA -0.377 57.814 58.200 -0.014 0.000 0.949 59 S CB -0.443 62.748 63.200 -0.015 0.000 0.786 59 S HN 0.553 nan 8.310 nan 0.000 0.478 60 N N 0.994 119.696 118.700 0.002 0.000 2.776 60 N HA -0.135 4.554 4.740 -0.085 0.000 0.249 60 N C -0.958 174.564 175.510 0.020 0.000 1.111 60 N CA 0.544 53.599 53.050 0.008 0.000 0.711 60 N CB -1.519 36.970 38.487 0.004 0.000 1.065 60 N HN 0.474 nan 8.380 nan 0.000 0.556 61 I N 0.706 121.292 120.570 0.028 0.000 2.354 61 I HA 0.189 4.308 4.170 -0.085 0.000 0.292 61 I C 0.570 176.712 176.117 0.041 0.000 0.989 61 I CA -0.700 60.629 61.300 0.047 0.000 1.188 61 I CB 1.360 39.402 38.000 0.070 0.000 1.342 61 I HN -0.004 nan 8.210 nan 0.000 0.457 62 E N 6.134 126.359 120.200 0.042 0.000 2.354 62 E HA 0.384 4.683 4.350 -0.085 0.000 0.269 62 E C -0.739 175.882 176.600 0.035 0.000 1.036 62 E CA -0.227 56.193 56.400 0.034 0.000 0.876 62 E CB 1.438 31.155 29.700 0.030 0.000 1.009 62 E HN 0.432 nan 8.360 nan 0.000 0.416 63 I N 2.821 123.409 120.570 0.030 0.000 2.354 63 I HA 0.049 4.168 4.170 -0.085 0.000 0.286 63 I C 0.991 177.118 176.117 0.016 0.000 1.007 63 I CA -0.229 61.087 61.300 0.028 0.000 1.167 63 I CB 1.445 39.470 38.000 0.041 0.000 1.320 63 I HN 0.622 nan 8.210 nan 0.000 0.458 64 E N 5.697 125.902 120.200 0.010 0.000 2.112 64 E HA 0.124 4.422 4.350 -0.085 0.000 0.190 64 E C 0.166 176.757 176.600 -0.015 0.000 0.979 64 E CA 0.773 57.175 56.400 0.002 0.000 0.814 64 E CB 0.426 30.131 29.700 0.008 0.000 0.762 64 E HN 0.704 nan 8.360 nan 0.000 0.460 65 A N -0.843 121.957 122.820 -0.034 0.000 2.594 65 A HA 0.592 4.861 4.320 -0.085 0.000 0.296 65 A C -1.668 175.849 177.584 -0.111 0.000 1.061 65 A CA -0.609 51.382 52.037 -0.078 0.000 0.689 65 A CB 1.761 20.699 19.000 -0.103 0.000 1.280 65 A HN -0.020 nan 8.150 nan 0.000 0.406 66 V N 2.643 122.488 119.914 -0.114 0.000 2.443 66 V HA 0.608 4.677 4.120 -0.085 0.000 0.293 66 V C -0.630 175.372 176.094 -0.154 0.000 1.021 66 V CA -0.468 61.787 62.300 -0.075 0.000 0.848 66 V CB 1.415 33.224 31.823 -0.024 0.000 0.998 66 V HN 0.917 nan 8.190 nan 0.000 0.424 67 E N 1.992 122.069 120.200 -0.205 0.000 2.410 67 E HA 0.604 4.903 4.350 -0.085 0.000 0.269 67 E C -0.977 175.643 176.600 0.034 0.000 0.937 67 E CA -0.759 55.538 56.400 -0.172 0.000 0.793 67 E CB 2.475 31.965 29.700 -0.349 0.000 1.314 67 E HN 0.515 nan 8.360 nan 0.000 0.447 68 T N 0.570 115.169 114.554 0.075 0.000 2.823 68 T HA 0.378 4.676 4.350 -0.085 0.000 0.279 68 T C -0.140 174.667 174.700 0.178 0.000 0.998 68 T CA -0.588 61.601 62.100 0.150 0.000 0.994 68 T CB 1.264 70.184 68.868 0.087 0.000 0.960 68 T HN 0.110 nan 8.240 nan 0.000 0.448 69 V N 4.366 124.401 119.914 0.201 0.000 2.406 69 V HA 0.299 4.367 4.120 -0.085 0.000 0.272 69 V C 0.943 177.101 176.094 0.107 0.000 1.043 69 V CA -0.309 62.086 62.300 0.158 0.000 0.915 69 V CB 1.142 33.051 31.823 0.143 0.000 0.988 69 V HN 0.856 nan 8.190 nan 0.000 0.466 70 K N 3.139 123.587 120.400 0.080 0.000 2.355 70 K HA 0.235 4.504 4.320 -0.085 0.000 0.198 70 K C 0.108 176.736 176.600 0.047 0.000 1.039 70 K CA 0.118 56.442 56.287 0.062 0.000 1.075 70 K CB 0.429 32.961 32.500 0.053 0.000 0.870 70 K HN 0.934 nan 8.250 nan 0.000 0.540 71 N N -0.781 117.941 118.700 0.037 0.000 3.261 71 N HA 0.088 4.777 4.740 -0.085 0.000 0.248 71 N C -0.457 175.056 175.510 0.005 0.000 1.498 71 N CA -0.882 52.182 53.050 0.024 0.000 0.884 71 N CB 0.265 38.765 38.487 0.022 0.000 1.428 71 N HN -0.066 nan 8.380 nan 0.000 0.517 72 I N -4.336 116.233 120.570 -0.002 0.000 3.856 72 I HA 0.446 4.565 4.170 -0.085 0.000 0.330 72 I C -0.426 175.676 176.117 -0.023 0.000 1.546 72 I CA -0.337 60.947 61.300 -0.027 0.000 1.132 72 I CB -0.013 37.968 38.000 -0.032 0.000 1.157 72 I HN 0.384 nan 8.210 nan 0.000 0.440 73 D N 1.540 121.939 120.400 -0.003 0.000 2.401 73 D HA -0.023 4.566 4.640 -0.085 0.000 0.254 73 D C 0.908 177.227 176.300 0.033 0.000 1.192 73 D CA -0.027 53.989 54.000 0.027 0.000 0.885 73 D CB 0.665 41.485 40.800 0.033 0.000 1.147 73 D HN 0.296 nan 8.370 nan 0.000 0.478 74 F N 3.570 123.477 119.950 -0.071 0.000 2.120 74 F HA -0.228 4.248 4.527 -0.085 0.000 0.300 74 F C 1.521 177.320 175.800 -0.002 0.000 1.095 74 F CA 1.700 59.654 58.000 -0.078 0.000 1.249 74 F CB 0.135 39.079 39.000 -0.092 0.000 0.995 74 F HN 0.388 nan 8.300 nan 0.000 0.480 75 D N 0.593 121.094 120.400 0.168 0.000 2.117 75 D HA -0.125 4.463 4.640 -0.085 0.000 0.198 75 D C 2.487 178.782 176.300 -0.009 0.000 0.982 75 D CA 1.808 55.868 54.000 0.101 0.000 0.828 75 D CB -0.859 40.023 40.800 0.137 0.000 0.967 75 D HN 0.580 nan 8.370 nan 0.000 0.464 76 E N 0.849 121.045 120.200 -0.007 0.000 2.106 76 E HA -0.090 4.209 4.350 -0.085 0.000 0.192 76 E C 2.180 178.746 176.600 -0.056 0.000 0.984 76 E CA 0.753 57.146 56.400 -0.013 0.000 0.806 76 E CB -0.877 28.825 29.700 0.004 0.000 0.750 76 E HN 0.329 nan 8.360 nan 0.000 0.458 77 I N 0.667 121.167 120.570 -0.116 0.000 2.226 77 I HA -0.118 4.001 4.170 -0.085 0.000 0.245 77 I C 2.932 178.944 176.117 -0.175 0.000 1.100 77 I CA 1.245 62.453 61.300 -0.153 0.000 1.374 77 I CB -0.390 37.500 38.000 -0.183 0.000 1.057 77 I HN 0.406 nan 8.210 nan 0.000 0.413 78 G N 0.045 108.701 108.800 -0.240 0.000 2.402 78 G HA2 -0.209 3.700 3.960 -0.085 0.000 0.216 78 G HA3 -0.209 3.700 3.960 -0.085 0.000 0.216 78 G C 1.647 176.587 174.900 0.067 0.000 1.162 78 G CA 1.292 46.322 45.100 -0.118 0.000 0.777 78 G HN 0.268 nan 8.290 nan 0.000 0.539 79 T N 1.567 116.143 114.554 0.036 0.000 2.708 79 T HA -0.141 4.158 4.350 -0.085 0.000 0.266 79 T C 2.362 177.097 174.700 0.058 0.000 1.037 79 T CA 1.396 63.543 62.100 0.079 0.000 1.146 79 T CB -0.269 68.626 68.868 0.046 0.000 0.865 79 T HN 0.202 nan 8.240 nan 0.000 0.435 80 N N 1.306 120.004 118.700 -0.003 0.000 2.244 80 N HA 0.050 4.739 4.740 -0.085 0.000 0.183 80 N C 2.031 177.493 175.510 -0.079 0.000 1.016 80 N CA 1.086 54.129 53.050 -0.012 0.000 0.866 80 N CB -0.556 37.925 38.487 -0.011 0.000 0.980 80 N HN 0.427 nan 8.380 nan 0.000 0.430 81 A N 0.218 122.925 122.820 -0.188 0.000 1.902 81 A HA -0.070 4.198 4.320 -0.085 0.000 0.217 81 A C 1.504 178.815 177.584 -0.453 0.000 1.181 81 A CA 1.028 52.825 52.037 -0.401 0.000 0.623 81 A CB -0.760 17.873 19.000 -0.612 0.000 0.818 81 A HN 0.216 nan 8.150 nan 0.000 0.443 82 F N -0.310 119.604 119.950 -0.060 0.000 2.811 82 F HA 0.173 4.649 4.527 -0.084 0.000 0.301 82 F C 1.901 177.689 175.800 -0.020 0.000 1.151 82 F CA 0.625 58.599 58.000 -0.043 0.000 1.412 82 F CB 0.139 39.112 39.000 -0.044 0.000 1.113 82 F HN 0.133 nan 8.300 nan 0.000 0.579 83 K N 0.045 120.494 120.400 0.081 0.000 2.361 83 K HA 0.197 4.466 4.320 -0.085 0.000 0.194 83 K C 0.557 177.189 176.600 0.052 0.000 1.032 83 K CA 0.039 56.368 56.287 0.070 0.000 1.048 83 K CB 0.336 32.875 32.500 0.065 0.000 0.842 83 K HN 0.177 nan 8.250 nan 0.000 0.526 84 I N 3.745 124.328 120.570 0.021 0.000 2.668 84 I HA -0.014 4.104 4.170 -0.085 0.000 0.285 84 I C -2.127 174.007 176.117 0.027 0.000 1.168 84 I CA -1.790 59.529 61.300 0.031 0.000 1.424 84 I CB 0.145 38.136 38.000 -0.015 0.000 1.377 84 I HN -0.154 nan 8.210 nan 0.000 0.560 85 P HA 0.023 nan 4.420 nan 0.000 0.269 85 P C 0.313 177.626 177.300 0.021 0.000 1.209 85 P CA -0.162 62.955 63.100 0.028 0.000 0.776 85 P CB 0.869 32.584 31.700 0.025 0.000 0.876 86 A N 3.201 126.035 122.820 0.023 0.000 2.125 86 A HA -0.164 4.105 4.320 -0.085 0.000 0.219 86 A C 1.567 179.161 177.584 0.017 0.000 1.156 86 A CA 1.230 53.278 52.037 0.020 0.000 0.671 86 A CB -0.741 18.273 19.000 0.023 0.000 0.794 86 A HN 0.652 nan 8.150 nan 0.000 0.459 87 E N 0.082 120.293 120.200 0.019 0.000 2.489 87 E HA 0.071 4.370 4.350 -0.085 0.000 0.193 87 E C 0.023 176.637 176.600 0.022 0.000 1.057 87 E CA 0.057 56.470 56.400 0.021 0.000 0.866 87 E CB -0.797 28.915 29.700 0.020 0.000 0.916 87 E HN 0.233 nan 8.360 nan 0.000 0.500 88 V N 2.984 122.909 119.914 0.018 0.000 2.521 88 V HA -0.032 4.037 4.120 -0.085 0.000 0.286 88 V C 0.644 176.743 176.094 0.008 0.000 1.034 88 V CA 0.321 62.630 62.300 0.015 0.000 1.045 88 V CB 1.072 32.905 31.823 0.017 0.000 0.974 88 V HN 0.003 nan 8.190 nan 0.000 0.480 89 D N 2.693 123.099 120.400 0.010 0.000 2.327 89 D HA 0.404 4.992 4.640 -0.085 0.000 0.205 89 D C 0.494 176.750 176.300 -0.073 0.000 0.989 89 D CA 1.172 55.189 54.000 0.028 0.000 0.873 89 D CB 0.608 41.480 40.800 0.120 0.000 0.955 89 D HN 0.745 nan 8.370 nan 0.000 0.515 90 A N -0.315 122.403 122.820 -0.171 0.000 2.594 90 A HA 0.530 4.798 4.320 -0.085 0.000 0.296 90 A C -2.024 175.445 177.584 -0.192 0.000 1.056 90 A CA -0.633 51.190 52.037 -0.357 0.000 0.693 90 A CB 0.808 19.153 19.000 -1.091 0.000 1.278 90 A HN -0.025 nan 8.150 nan 0.000 0.408 91 L N 1.784 122.942 121.223 -0.108 0.000 2.307 91 L HA 0.646 4.935 4.340 -0.085 0.000 0.284 91 L C -0.332 176.571 176.870 0.055 0.000 1.023 91 L CA -0.226 54.650 54.840 0.060 0.000 0.810 91 L CB 1.252 43.376 42.059 0.108 0.000 1.231 91 L HN 0.600 nan 8.230 nan 0.000 0.423 92 I N 2.222 122.825 120.570 0.055 0.000 2.406 92 I HA 0.518 4.637 4.170 -0.085 0.000 0.290 92 I C 0.456 176.595 176.117 0.036 0.000 0.999 92 I CA -0.529 60.737 61.300 -0.055 0.000 1.124 92 I CB 1.901 39.828 38.000 -0.123 0.000 1.289 92 I HN 0.676 nan 8.210 nan 0.000 0.441 93 G N 6.989 115.819 108.800 0.049 0.000 2.370 93 G HA2 0.705 4.614 3.960 -0.085 0.000 0.317 93 G HA3 0.705 4.614 3.960 -0.085 0.000 0.317 93 G C -0.907 173.952 174.900 -0.068 0.000 1.162 93 G CA -0.280 44.894 45.100 0.122 0.000 0.922 93 G HN 0.421 nan 8.290 nan 0.000 0.454 94 I N 2.254 122.721 120.570 -0.172 0.000 2.411 94 I HA 0.794 4.913 4.170 -0.085 0.000 0.284 94 I C 0.602 176.715 176.117 -0.006 0.000 1.012 94 I CA -0.056 61.139 61.300 -0.175 0.000 1.119 94 I CB 1.628 39.394 38.000 -0.391 0.000 1.261 94 I HN 0.873 nan 8.210 nan 0.000 0.448 95 G N 3.235 112.046 108.800 0.020 0.000 2.368 95 G HA2 0.443 4.352 3.960 -0.085 0.000 0.269 95 G HA3 0.443 4.352 3.960 -0.085 0.000 0.269 95 G C -0.431 174.456 174.900 -0.022 0.000 1.291 95 G CA -0.270 44.864 45.100 0.056 0.000 0.903 95 G HN 0.773 nan 8.290 nan 0.000 0.483 96 G N -0.843 107.927 108.800 -0.051 0.000 2.611 96 G HA2 0.515 4.424 3.960 -0.085 0.000 0.273 96 G HA3 0.515 4.424 3.960 -0.085 0.000 0.273 96 G C 1.466 176.302 174.900 -0.107 0.000 1.305 96 G CA 0.642 45.637 45.100 -0.175 0.000 1.010 96 G HN 1.701 nan 8.290 nan 0.000 0.509 97 G N -0.615 108.094 108.800 -0.152 0.000 2.440 97 G HA2 -0.195 3.713 3.960 -0.085 0.000 0.218 97 G HA3 -0.195 3.713 3.960 -0.085 0.000 0.218 97 G C 1.717 176.609 174.900 -0.012 0.000 1.154 97 G CA 1.192 46.266 45.100 -0.044 0.000 0.767 97 G HN 0.580 nan 8.290 nan 0.000 0.552 98 K N 0.455 120.844 120.400 -0.018 0.000 2.025 98 K HA 0.125 4.393 4.320 -0.085 0.000 0.207 98 K C 2.989 179.591 176.600 0.003 0.000 1.049 98 K CA 0.921 57.207 56.287 -0.002 0.000 0.933 98 K CB -0.232 32.278 32.500 0.017 0.000 0.714 98 K HN 0.250 nan 8.250 nan 0.000 0.438 99 A N 1.642 124.472 122.820 0.017 0.000 1.883 99 A HA -0.183 4.085 4.320 -0.085 0.000 0.217 99 A C 2.079 179.685 177.584 0.038 0.000 1.186 99 A CA 1.369 53.429 52.037 0.039 0.000 0.624 99 A CB -0.541 18.498 19.000 0.065 0.000 0.822 99 A HN 0.116 nan 8.150 nan 0.000 0.444 100 I N 0.331 120.935 120.570 0.057 0.000 2.179 100 I HA -0.200 3.919 4.170 -0.085 0.000 0.242 100 I C 1.844 177.980 176.117 0.031 0.000 1.088 100 I CA 1.743 63.122 61.300 0.131 0.000 1.357 100 I CB -1.477 36.627 38.000 0.173 0.000 1.051 100 I HN 0.275 nan 8.210 nan 0.000 0.409 101 D N 0.817 121.214 120.400 -0.006 0.000 2.178 101 D HA -0.088 4.501 4.640 -0.085 0.000 0.201 101 D C 2.237 178.477 176.300 -0.100 0.000 0.980 101 D CA 1.354 55.318 54.000 -0.060 0.000 0.842 101 D CB 0.073 40.841 40.800 -0.054 0.000 0.948 101 D HN 0.301 nan 8.370 nan 0.000 0.472 102 A N 0.181 122.948 122.820 -0.089 0.000 1.873 102 A HA -0.106 4.162 4.320 -0.085 0.000 0.215 102 A C 2.466 179.937 177.584 -0.188 0.000 1.186 102 A CA 1.111 53.085 52.037 -0.105 0.000 0.616 102 A CB -0.623 18.331 19.000 -0.076 0.000 0.823 102 A HN 0.146 nan 8.150 nan 0.000 0.442 103 V N 0.259 120.024 119.914 -0.249 0.000 2.453 103 V HA -0.218 3.851 4.120 -0.085 0.000 0.247 103 V C 2.496 178.170 176.094 -0.699 0.000 1.048 103 V CA 2.231 64.288 62.300 -0.405 0.000 1.049 103 V CB -0.652 31.063 31.823 -0.180 0.000 0.672 103 V HN 0.699 nan 8.190 nan 0.000 0.457 104 K N -0.663 119.177 120.400 -0.934 0.000 2.103 104 K HA -0.193 4.075 4.320 -0.085 0.000 0.207 104 K C 1.220 177.537 176.600 -0.472 0.000 1.048 104 K CA 1.121 56.710 56.287 -1.164 0.000 0.930 104 K CB -0.211 31.872 32.500 -0.694 0.000 0.716 104 K HN 0.429 nan 8.250 nan 0.000 0.444 108 F N 2.092 121.824 119.950 -0.363 0.000 2.075 108 F HA -0.015 4.461 4.527 -0.086 0.000 0.297 108 F C 1.720 177.306 175.800 -0.356 0.000 1.113 108 F CA 2.352 60.139 58.000 -0.354 0.000 1.218 108 F CB -0.355 38.350 39.000 -0.490 0.000 0.984 108 F HN 0.167 nan 8.300 nan 0.000 0.472 109 L N -0.117 120.732 121.223 -0.623 0.000 2.131 109 L HA -0.144 4.145 4.340 -0.085 0.000 0.210 109 L C 2.035 178.601 176.870 -0.505 0.000 1.092 109 L CA 0.948 55.394 54.840 -0.657 0.000 0.759 109 L CB -0.511 41.201 42.059 -0.578 0.000 0.903 109 L HN 0.068 nan 8.230 nan 0.000 0.435 110 R N -0.013 120.231 120.500 -0.428 0.000 2.362 110 R HA 0.074 4.363 4.340 -0.085 0.000 0.227 110 R C 0.343 176.527 176.300 -0.194 0.000 0.905 110 R CA -0.140 55.777 56.100 -0.305 0.000 1.067 110 R CB -0.073 30.053 30.300 -0.290 0.000 1.078 110 R HN 0.150 nan 8.270 nan 0.000 0.516 111 K N 1.226 121.499 120.400 -0.212 0.000 3.257 111 K HA -0.171 4.098 4.320 -0.085 0.000 0.270 111 K C -1.136 175.424 176.600 -0.066 0.000 0.984 111 K CA 0.387 56.599 56.287 -0.125 0.000 0.739 111 K CB -1.221 31.217 32.500 -0.103 0.000 1.351 111 K HN 0.165 nan 8.250 nan 0.000 0.463 112 L N 0.908 122.091 121.223 -0.067 0.000 2.334 112 L HA 0.539 4.828 4.340 -0.085 0.000 0.273 112 L C -2.017 174.857 176.870 0.006 0.000 1.013 112 L CA -2.544 52.275 54.840 -0.036 0.000 0.816 112 L CB 1.593 43.612 42.059 -0.067 0.000 1.278 112 L HN 0.035 nan 8.230 nan 0.000 0.431 113 P HA 0.015 nan 4.420 nan 0.000 0.267 113 P C -1.206 176.109 177.300 0.026 0.000 1.200 113 P CA 0.167 63.291 63.100 0.039 0.000 0.772 113 P CB 0.321 32.051 31.700 0.051 0.000 0.855 114 F N 3.786 123.682 119.950 -0.090 0.000 2.539 114 F HA 0.476 4.953 4.527 -0.083 0.000 0.318 114 F C -1.355 174.408 175.800 -0.062 0.000 1.135 114 F CA -1.272 56.669 58.000 -0.098 0.000 0.915 114 F CB 0.984 39.947 39.000 -0.061 0.000 1.176 114 F HN 0.042 nan 8.300 nan 0.000 0.440 115 I N 4.828 124.940 120.570 -0.763 0.000 2.330 115 I HA 0.219 4.338 4.170 -0.085 0.000 0.289 115 I C 0.010 175.498 176.117 -1.047 0.000 1.001 115 I CA -0.432 60.458 61.300 -0.684 0.000 1.193 115 I CB 1.048 38.853 38.000 -0.324 0.000 1.345 115 I HN 0.590 nan 8.210 nan 0.000 0.461 116 S N 6.253 121.445 115.700 -0.847 0.000 2.430 116 S HA 0.503 4.922 4.470 -0.085 0.000 0.289 116 S C -0.290 174.174 174.600 -0.228 0.000 1.143 116 S CA -0.385 57.511 58.200 -0.507 0.000 1.067 116 S CB 0.359 63.469 63.200 -0.149 0.000 0.964 116 S HN 0.343 nan 8.310 nan 0.000 0.485 117 V N 8.573 128.375 119.914 -0.185 0.000 2.313 117 V HA 0.385 4.454 4.120 -0.085 0.000 0.262 117 V C -2.274 173.724 176.094 -0.159 0.000 1.011 117 V CA -1.622 60.575 62.300 -0.172 0.000 0.858 117 V CB 0.751 32.468 31.823 -0.178 0.000 1.104 117 V HN 0.708 nan 8.190 nan 0.000 0.456 118 P HA 0.232 nan 4.420 nan 0.000 0.279 118 P C 0.710 177.869 177.300 -0.234 0.000 1.239 118 P CA 0.028 62.992 63.100 -0.227 0.000 0.789 118 P CB 1.472 32.924 31.700 -0.414 0.000 0.933 119 T N -1.982 112.475 114.554 -0.161 0.000 3.069 119 T HA 0.220 4.519 4.350 -0.085 0.000 0.252 119 T C 0.631 175.263 174.700 -0.114 0.000 1.053 119 T CA -0.066 61.966 62.100 -0.113 0.000 0.964 119 T CB -0.347 68.542 68.868 0.035 0.000 1.005 119 T HN 0.582 nan 8.240 nan 0.000 0.532 120 S N 0.682 116.263 115.700 -0.198 0.000 2.625 120 S HA 0.591 5.010 4.470 -0.085 0.000 0.271 120 S C -0.642 173.815 174.600 -0.238 0.000 1.161 120 S CA -0.475 57.606 58.200 -0.199 0.000 0.820 120 S CB 1.582 64.581 63.200 -0.336 0.000 1.137 120 S HN 0.420 nan 8.310 nan 0.000 0.470 121 T N -0.956 113.519 114.554 -0.132 0.000 3.401 121 T HA 0.427 4.725 4.350 -0.085 0.000 0.341 121 T C 0.905 175.653 174.700 0.079 0.000 1.674 121 T CA 0.037 62.102 62.100 -0.057 0.000 1.600 121 T CB -0.144 68.677 68.868 -0.077 0.000 0.974 121 T HN 0.928 nan 8.240 nan 0.000 0.672 122 S N 1.492 117.241 115.700 0.081 0.000 2.522 122 S HA 0.108 4.527 4.470 -0.085 0.000 0.227 122 S C 0.678 175.406 174.600 0.212 0.000 0.986 122 S CA 0.263 58.586 58.200 0.205 0.000 0.929 122 S CB -0.662 62.693 63.200 0.260 0.000 0.769 122 S HN 0.938 nan 8.310 nan 0.000 0.529 123 N N -0.216 118.610 118.700 0.209 0.000 3.356 123 N HA 0.181 4.870 4.740 -0.085 0.000 0.246 123 N C -1.451 174.168 175.510 0.183 0.000 1.480 123 N CA -0.160 53.020 53.050 0.216 0.000 0.877 123 N CB -0.137 38.515 38.487 0.276 0.000 1.431 123 N HN -0.014 nan 8.380 nan 0.000 0.500 124 D N -1.902 118.525 120.400 0.045 0.000 2.319 124 D HA 0.211 4.800 4.640 -0.085 0.000 0.230 124 D C 1.436 177.562 176.300 -0.291 0.000 1.094 124 D CA 0.200 54.062 54.000 -0.230 0.000 0.856 124 D CB -0.653 40.028 40.800 -0.198 0.000 0.915 124 D HN 0.780 nan 8.370 nan 0.000 0.517 125 G N 1.024 109.769 108.800 -0.092 0.000 2.450 125 G HA2 -0.283 3.626 3.960 -0.085 0.000 0.220 125 G HA3 -0.283 3.626 3.960 -0.085 0.000 0.220 125 G C 1.171 176.041 174.900 -0.050 0.000 1.130 125 G CA 0.841 45.901 45.100 -0.066 0.000 0.760 125 G HN 0.488 nan 8.290 nan 0.000 0.557 126 F N 1.719 121.675 119.950 0.009 0.000 2.604 126 F HA 0.155 4.632 4.527 -0.082 0.000 0.298 126 F C 2.096 177.917 175.800 0.035 0.000 1.131 126 F CA 1.047 59.065 58.000 0.031 0.000 1.457 126 F CB -0.177 38.819 39.000 -0.007 0.000 1.095 126 F HN 0.160 nan 8.300 nan 0.000 0.574 127 S N -1.192 114.156 115.700 -0.588 0.000 2.666 127 S HA 0.271 4.690 4.470 -0.085 0.000 0.239 127 S C 0.574 175.054 174.600 -0.200 0.000 1.031 127 S CA 0.049 58.020 58.200 -0.382 0.000 1.015 127 S CB -0.749 62.088 63.200 -0.604 0.000 0.981 127 S HN 0.426 nan 8.310 nan 0.000 0.547 128 S N 1.617 117.210 115.700 -0.178 0.000 2.745 128 S HA 0.643 5.062 4.470 -0.085 0.000 0.292 128 S C -2.508 172.049 174.600 -0.073 0.000 1.133 128 S CA -1.357 56.770 58.200 -0.123 0.000 0.998 128 S CB 1.258 64.374 63.200 -0.141 0.000 1.087 128 S HN 0.074 nan 8.310 nan 0.000 0.551 129 P HA 0.165 nan 4.420 nan 0.000 0.253 129 P C 0.141 177.364 177.300 -0.128 0.000 1.260 129 P CA 0.096 63.146 63.100 -0.084 0.000 0.800 129 P CB -0.341 31.321 31.700 -0.064 0.000 1.162 130 V N -3.221 116.622 119.914 -0.118 0.000 2.715 130 V HA 0.928 4.997 4.120 -0.085 0.000 0.310 130 V C -0.693 175.333 176.094 -0.112 0.000 1.054 130 V CA -1.595 60.629 62.300 -0.127 0.000 0.928 130 V CB 1.825 33.577 31.823 -0.118 0.000 1.007 130 V HN 0.020 nan 8.190 nan 0.000 0.437 131 A N 2.736 125.490 122.820 -0.110 0.000 2.350 131 A HA 0.817 5.086 4.320 -0.085 0.000 0.324 131 A C -0.038 177.464 177.584 -0.135 0.000 1.118 131 A CA -0.354 51.622 52.037 -0.101 0.000 0.783 131 A CB 1.707 20.676 19.000 -0.052 0.000 1.236 131 A HN 1.448 nan 8.150 nan 0.000 0.457 132 S N 2.337 117.960 115.700 -0.129 0.000 2.422 132 S HA 0.694 5.113 4.470 -0.085 0.000 0.308 132 S C -0.528 174.002 174.600 -0.117 0.000 1.097 132 S CA -0.415 57.707 58.200 -0.130 0.000 1.099 132 S CB -0.645 62.479 63.200 -0.128 0.000 0.976 132 S HN 0.546 nan 8.310 nan 0.000 0.471 133 L N 3.145 124.291 121.223 -0.129 0.000 2.277 133 L HA 0.646 4.935 4.340 -0.085 0.000 0.254 133 L C -1.236 175.592 176.870 -0.071 0.000 1.044 133 L CA -1.366 53.407 54.840 -0.111 0.000 0.842 133 L CB 1.205 43.163 42.059 -0.168 0.000 1.422 133 L HN 0.384 nan 8.230 nan 0.000 0.422 134 L N 2.084 123.285 121.223 -0.036 0.000 2.265 134 L HA 0.430 4.719 4.340 -0.085 0.000 0.288 134 L C -0.442 176.426 176.870 -0.004 0.000 1.058 134 L CA 0.423 55.252 54.840 -0.017 0.000 0.809 134 L CB 0.709 42.769 42.059 0.001 0.000 1.179 134 L HN 0.290 nan 8.230 nan 0.000 0.429 135 I N 4.775 125.320 120.570 -0.042 0.000 2.466 135 I HA 0.290 4.409 4.170 -0.085 0.000 0.279 135 I C -0.266 175.815 176.117 -0.061 0.000 1.033 135 I CA -0.487 60.767 61.300 -0.076 0.000 1.123 135 I CB 0.683 38.592 38.000 -0.152 0.000 1.237 135 I HN 0.604 nan 8.210 nan 0.000 0.460 136 N N 4.939 123.618 118.700 -0.034 0.000 2.783 136 N HA -0.173 4.516 4.740 -0.085 0.000 0.247 136 N C 0.894 176.396 175.510 -0.014 0.000 1.089 136 N CA 1.178 54.214 53.050 -0.023 0.000 0.690 136 N CB -1.040 37.424 38.487 -0.038 0.000 0.991 136 N HN 1.127 nan 8.380 nan 0.000 0.552 137 G N -1.555 107.241 108.800 -0.007 0.000 2.179 137 G HA2 -0.342 3.567 3.960 -0.085 0.000 0.260 137 G HA3 -0.342 3.567 3.960 -0.085 0.000 0.260 137 G C -0.080 174.813 174.900 -0.011 0.000 0.977 137 G CA 0.835 45.933 45.100 -0.003 0.000 0.641 137 G HN 0.347 nan 8.290 nan 0.000 0.533 138 K N 0.485 120.871 120.400 -0.023 0.000 2.235 138 K HA 0.426 4.694 4.320 -0.085 0.000 0.266 138 K C 0.410 176.985 176.600 -0.041 0.000 0.980 138 K CA -0.960 55.308 56.287 -0.032 0.000 0.849 138 K CB 1.733 34.212 32.500 -0.035 0.000 1.098 138 K HN 0.367 nan 8.250 nan 0.000 0.445 139 R N 1.488 121.967 120.500 -0.036 0.000 2.484 139 R HA 0.084 4.373 4.340 -0.085 0.000 0.293 139 R C -0.766 175.500 176.300 -0.056 0.000 1.023 139 R CA 0.796 56.874 56.100 -0.036 0.000 1.037 139 R CB 0.242 30.536 30.300 -0.010 0.000 0.951 139 R HN 0.504 nan 8.270 nan 0.000 0.418 140 T N 2.584 117.083 114.554 -0.091 0.000 2.993 140 T HA 0.392 4.691 4.350 -0.085 0.000 0.312 140 T C -0.657 173.929 174.700 -0.191 0.000 1.115 140 T CA -0.575 61.437 62.100 -0.147 0.000 1.027 140 T CB 1.827 70.612 68.868 -0.137 0.000 1.116 140 T HN 0.668 nan 8.240 nan 0.000 0.464 141 S N 1.904 117.430 115.700 -0.291 0.000 2.475 141 S HA 0.753 5.172 4.470 -0.085 0.000 0.281 141 S C 0.318 174.796 174.600 -0.203 0.000 1.198 141 S CA -0.628 57.411 58.200 -0.267 0.000 1.063 141 S CB 0.036 63.016 63.200 -0.367 0.000 0.972 141 S HN 1.048 nan 8.310 nan 0.000 0.486 142 V N 0.403 120.222 119.914 -0.158 0.000 2.962 142 V HA 0.903 4.972 4.120 -0.085 0.000 0.313 142 V C -3.257 172.775 176.094 -0.102 0.000 1.099 142 V CA -2.921 59.313 62.300 -0.110 0.000 0.971 142 V CB 1.450 33.221 31.823 -0.086 0.000 1.028 142 V HN 0.501 nan 8.190 nan 0.000 0.430 143 P HA 0.573 nan 4.420 nan 0.000 0.271 143 P C -0.130 176.874 177.300 -0.494 0.000 1.216 143 P CA 0.438 63.410 63.100 -0.214 0.000 0.771 143 P CB 1.273 32.885 31.700 -0.145 0.000 0.864 144 A N 3.398 125.855 122.820 -0.604 0.000 3.689 144 A HA 0.795 5.064 4.320 -0.085 0.000 0.174 144 A C -0.793 176.399 177.584 -0.653 0.000 0.741 144 A CA -0.150 51.284 52.037 -1.006 0.000 0.952 144 A CB 0.774 19.543 19.000 -0.385 0.000 1.740 144 A HN 0.503 nan 8.150 nan 0.000 0.770 145 K N -0.245 119.996 120.400 -0.264 0.000 2.502 145 K HA 0.583 4.852 4.320 -0.085 0.000 0.257 145 K C -1.362 175.242 176.600 0.007 0.000 0.938 145 K CA -0.360 55.902 56.287 -0.041 0.000 0.819 145 K CB 1.629 34.199 32.500 0.116 0.000 1.333 145 K HN 0.394 nan 8.250 nan 0.000 0.434 146 T N 4.284 118.858 114.554 0.033 0.000 2.928 146 T HA 0.143 4.442 4.350 -0.085 0.000 0.305 146 T C -2.336 172.437 174.700 0.123 0.000 1.035 146 T CA -0.536 61.597 62.100 0.054 0.000 1.145 146 T CB 0.461 69.352 68.868 0.038 0.000 0.963 146 T HN 0.457 nan 8.240 nan 0.000 0.545 147 P HA 0.135 nan 4.420 nan 0.000 0.268 147 P C -0.062 177.298 177.300 0.101 0.000 1.208 147 P CA -0.095 63.130 63.100 0.210 0.000 0.777 147 P CB 0.464 32.234 31.700 0.117 0.000 0.875 148 D N -0.356 120.096 120.400 0.087 0.000 2.333 148 D HA 0.182 4.771 4.640 -0.085 0.000 0.208 148 D C 0.844 177.177 176.300 0.056 0.000 0.984 148 D CA 0.743 54.795 54.000 0.087 0.000 0.873 148 D CB 0.065 40.951 40.800 0.142 0.000 0.935 148 D HN 0.447 nan 8.370 nan 0.000 0.521 149 G N -0.007 108.788 108.800 -0.009 0.000 2.746 149 G HA2 0.611 4.520 3.960 -0.085 0.000 0.297 149 G HA3 0.611 4.520 3.960 -0.085 0.000 0.297 149 G C -1.400 173.454 174.900 -0.077 0.000 1.426 149 G CA -0.659 44.425 45.100 -0.025 0.000 0.989 149 G HN 0.027 nan 8.290 nan 0.000 0.520 150 I N 1.307 121.862 120.570 -0.025 0.000 2.447 150 I HA 0.421 4.539 4.170 -0.085 0.000 0.287 150 I C -0.730 175.377 176.117 -0.016 0.000 1.023 150 I CA -1.112 60.189 61.300 0.003 0.000 1.083 150 I CB 2.431 40.492 38.000 0.100 0.000 1.245 150 I HN 0.131 nan 8.210 nan 0.000 0.434 151 V N 7.017 126.895 119.914 -0.060 0.000 2.380 151 V HA 0.350 4.419 4.120 -0.085 0.000 0.286 151 V C -0.268 175.752 176.094 -0.124 0.000 1.015 151 V CA -0.621 61.632 62.300 -0.079 0.000 0.834 151 V CB 1.821 33.592 31.823 -0.087 0.000 1.009 151 V HN 0.427 nan 8.190 nan 0.000 0.428 152 V N 3.292 123.133 119.914 -0.122 0.000 2.357 152 V HA 0.429 4.497 4.120 -0.085 0.000 0.284 152 V C -0.239 175.769 176.094 -0.145 0.000 1.018 152 V CA -0.497 61.693 62.300 -0.183 0.000 0.841 152 V CB 1.841 33.525 31.823 -0.231 0.000 0.991 152 V HN 0.812 nan 8.190 nan 0.000 0.437 153 D N 4.605 124.904 120.400 -0.170 0.000 2.347 153 D HA 0.241 4.830 4.640 -0.085 0.000 0.235 153 D C 0.974 177.197 176.300 -0.128 0.000 1.149 153 D CA -0.427 53.487 54.000 -0.143 0.000 0.850 153 D CB 1.465 42.156 40.800 -0.182 0.000 1.061 153 D HN 0.281 nan 8.370 nan 0.000 0.487 154 I N 3.053 123.572 120.570 -0.085 0.000 2.454 154 I HA -0.197 3.922 4.170 -0.085 0.000 0.254 154 I C 1.584 177.674 176.117 -0.044 0.000 1.156 154 I CA 0.815 62.079 61.300 -0.060 0.000 1.433 154 I CB -0.465 37.515 38.000 -0.032 0.000 1.082 154 I HN 0.455 nan 8.210 nan 0.000 0.432 155 D N 0.675 121.047 120.400 -0.047 0.000 2.117 155 D HA -0.112 4.477 4.640 -0.085 0.000 0.198 155 D C 2.403 178.691 176.300 -0.021 0.000 0.982 155 D CA 1.029 55.014 54.000 -0.025 0.000 0.828 155 D CB 0.051 40.839 40.800 -0.020 0.000 0.967 155 D HN 0.175 nan 8.370 nan 0.000 0.464 156 V N 1.900 121.767 119.914 -0.078 0.000 2.358 156 V HA -0.196 3.873 4.120 -0.085 0.000 0.246 156 V C 2.457 178.537 176.094 -0.024 0.000 1.047 156 V CA 0.920 63.174 62.300 -0.078 0.000 1.035 156 V CB -0.201 31.438 31.823 -0.306 0.000 0.658 156 V HN 0.174 nan 8.190 nan 0.000 0.452 157 I N -0.147 120.387 120.570 -0.059 0.000 2.315 157 I HA -0.179 3.940 4.170 -0.085 0.000 0.248 157 I C 2.379 178.497 176.117 0.001 0.000 1.117 157 I CA 1.424 62.700 61.300 -0.041 0.000 1.404 157 I CB -1.186 36.770 38.000 -0.074 0.000 1.071 157 I HN 0.352 nan 8.210 nan 0.000 0.419 158 K N 0.564 120.967 120.400 0.004 0.000 2.160 158 K HA -0.151 4.118 4.320 -0.085 0.000 0.206 158 K C 1.860 178.475 176.600 0.025 0.000 1.047 158 K CA 1.466 57.762 56.287 0.015 0.000 0.930 158 K CB -0.323 32.186 32.500 0.016 0.000 0.720 158 K HN 0.435 nan 8.250 nan 0.000 0.450 159 G N 0.601 109.428 108.800 0.045 0.000 3.042 159 G HA2 -0.044 3.865 3.960 -0.085 0.000 0.212 159 G HA3 -0.044 3.865 3.960 -0.085 0.000 0.212 159 G C 0.239 175.188 174.900 0.083 0.000 1.166 159 G CA -0.088 45.051 45.100 0.065 0.000 0.767 159 G HN 0.283 nan 8.290 nan 0.000 0.546 160 S N 0.649 116.401 115.700 0.087 0.000 2.603 160 S HA 0.512 4.931 4.470 -0.085 0.000 0.268 160 S C -2.680 171.984 174.600 0.106 0.000 1.317 160 S CA -1.261 57.025 58.200 0.143 0.000 1.012 160 S CB 1.497 64.804 63.200 0.178 0.000 0.926 160 S HN -0.058 nan 8.310 nan 0.000 0.539 161 P HA 0.159 nan 4.420 nan 0.000 0.271 161 P C 0.876 178.116 177.300 -0.100 0.000 1.216 161 P CA -0.442 62.646 63.100 -0.019 0.000 0.776 161 P CB 0.376 32.010 31.700 -0.110 0.000 0.881 162 E N 4.359 124.477 120.200 -0.135 0.000 2.209 162 E HA -0.267 4.031 4.350 -0.085 0.000 0.196 162 E C 1.194 177.598 176.600 -0.326 0.000 0.993 162 E CA 1.212 57.464 56.400 -0.246 0.000 0.819 162 E CB -0.440 29.149 29.700 -0.186 0.000 0.745 162 E HN 0.544 nan 8.360 nan 0.000 0.477 163 K N 0.459 120.656 120.400 -0.338 0.000 2.152 163 K HA -0.157 4.112 4.320 -0.085 0.000 0.206 163 K C 1.748 178.195 176.600 -0.255 0.000 1.048 163 K CA 1.540 57.575 56.287 -0.421 0.000 0.933 163 K CB -0.428 31.867 32.500 -0.342 0.000 0.721 163 K HN 0.065 nan 8.250 nan 0.000 0.447 164 F N 1.671 121.594 119.950 -0.045 0.000 2.325 164 F HA 0.114 4.589 4.527 -0.087 0.000 0.299 164 F C 2.115 177.895 175.800 -0.033 0.000 1.090 164 F CA 0.111 58.107 58.000 -0.007 0.000 1.392 164 F CB -0.337 38.664 39.000 0.003 0.000 1.053 164 F HN -0.089 nan 8.300 nan 0.000 0.521 165 I N -1.600 118.982 120.570 0.020 0.000 2.286 165 I HA -0.298 3.821 4.170 -0.085 0.000 0.245 165 I C 2.080 178.167 176.117 -0.051 0.000 1.104 165 I CA 1.173 62.434 61.300 -0.065 0.000 1.397 165 I CB -0.567 37.306 38.000 -0.211 0.000 1.072 165 I HN 0.019 nan 8.210 nan 0.000 0.417 166 Y N 0.302 120.595 120.300 -0.012 0.000 2.224 166 Y HA -0.237 4.263 4.550 -0.083 0.000 0.289 166 Y C 3.026 179.065 175.900 0.231 0.000 1.146 166 Y CA 1.501 59.645 58.100 0.073 0.000 1.182 166 Y CB -0.884 37.416 38.460 -0.266 0.000 0.983 166 Y HN 0.100 nan 8.280 nan 0.000 0.524 167 S N -0.334 115.537 115.700 0.285 0.000 2.368 167 S HA -0.142 4.277 4.470 -0.085 0.000 0.225 167 S C 2.424 177.156 174.600 0.221 0.000 1.030 167 S CA 1.362 59.735 58.200 0.288 0.000 0.999 167 S CB -0.860 62.509 63.200 0.282 0.000 0.844 167 S HN 0.571 nan 8.310 nan 0.000 0.459 168 G N 1.232 110.130 108.800 0.164 0.000 2.408 168 G HA2 -0.077 3.832 3.960 -0.085 0.000 0.217 168 G HA3 -0.077 3.832 3.960 -0.085 0.000 0.217 168 G C 1.385 176.273 174.900 -0.020 0.000 1.150 168 G CA 0.795 45.939 45.100 0.074 0.000 0.776 168 G HN 0.574 nan 8.290 nan 0.000 0.542 169 I N 1.321 121.907 120.570 0.027 0.000 2.286 169 I HA -0.085 4.034 4.170 -0.085 0.000 0.248 169 I C 2.986 179.030 176.117 -0.121 0.000 1.115 169 I CA 0.992 62.272 61.300 -0.034 0.000 1.392 169 I CB -0.248 37.863 38.000 0.184 0.000 1.065 169 I HN 0.241 nan 8.210 nan 0.000 0.418 170 G N -0.105 108.654 108.800 -0.067 0.000 2.403 170 G HA2 -0.266 3.643 3.960 -0.085 0.000 0.216 170 G HA3 -0.266 3.643 3.960 -0.085 0.000 0.216 170 G C 1.294 176.124 174.900 -0.117 0.000 1.154 170 G CA 0.865 45.845 45.100 -0.200 0.000 0.784 170 G HN 0.301 nan 8.290 nan 0.000 0.538 171 D N -0.553 119.824 120.400 -0.039 0.000 2.277 171 D HA -0.017 4.572 4.640 -0.085 0.000 0.208 171 D C 2.240 178.543 176.300 0.004 0.000 0.962 171 D CA 0.144 54.148 54.000 0.007 0.000 0.865 171 D CB 0.011 40.880 40.800 0.114 0.000 0.939 171 D HN 0.182 nan 8.370 nan 0.000 0.510 172 L N -0.214 120.958 121.223 -0.086 0.000 2.068 172 L HA 0.022 4.311 4.340 -0.085 0.000 0.204 172 L C 2.037 178.858 176.870 -0.082 0.000 1.076 172 L CA 1.254 56.008 54.840 -0.142 0.000 0.753 172 L CB -0.616 41.223 42.059 -0.366 0.000 0.910 172 L HN -0.084 nan 8.230 nan 0.000 0.439 173 V N 0.326 120.191 119.914 -0.082 0.000 2.720 173 V HA -0.220 3.849 4.120 -0.085 0.000 0.256 173 V C 2.725 178.822 176.094 0.005 0.000 1.082 173 V CA 1.452 63.737 62.300 -0.026 0.000 1.101 173 V CB -1.116 30.667 31.823 -0.066 0.000 0.693 173 V HN 0.739 nan 8.190 nan 0.000 0.479 174 S N 0.886 116.592 115.700 0.010 0.000 2.440 174 S HA -0.244 4.174 4.470 -0.085 0.000 0.238 174 S C 1.697 176.359 174.600 0.105 0.000 1.010 174 S CA 1.578 59.823 58.200 0.075 0.000 0.972 174 S CB -0.685 62.608 63.200 0.154 0.000 0.774 174 S HN 0.608 nan 8.310 nan 0.000 0.501 175 N N 2.170 120.914 118.700 0.073 0.000 2.205 175 N HA 0.023 4.711 4.740 -0.085 0.000 0.186 175 N C 1.535 177.115 175.510 0.117 0.000 1.015 175 N CA 1.507 54.601 53.050 0.074 0.000 0.862 175 N CB -0.619 37.895 38.487 0.047 0.000 0.986 175 N HN 0.534 nan 8.380 nan 0.000 0.429 176 I N 0.370 121.010 120.570 0.117 0.000 2.179 176 I HA -0.251 3.868 4.170 -0.085 0.000 0.242 176 I C 2.178 178.429 176.117 0.223 0.000 1.088 176 I CA 1.554 62.947 61.300 0.155 0.000 1.357 176 I CB -0.627 37.437 38.000 0.107 0.000 1.051 176 I HN 0.293 nan 8.210 nan 0.000 0.409 177 T N -1.154 113.525 114.554 0.209 0.000 2.942 177 T HA 0.089 4.388 4.350 -0.085 0.000 0.265 177 T C 1.997 176.880 174.700 0.305 0.000 1.062 177 T CA 0.687 62.971 62.100 0.306 0.000 1.139 177 T CB -0.307 68.708 68.868 0.244 0.000 0.883 177 T HN 0.302 nan 8.240 nan 0.000 0.468 178 A N 1.933 124.883 122.820 0.217 0.000 1.902 178 A HA 0.159 4.428 4.320 -0.085 0.000 0.217 178 A C 2.414 180.130 177.584 0.220 0.000 1.181 178 A CA 1.261 53.403 52.037 0.175 0.000 0.623 178 A CB -0.947 18.097 19.000 0.073 0.000 0.818 178 A HN 0.524 nan 8.150 nan 0.000 0.443 179 L N -2.374 118.990 121.223 0.237 0.000 2.093 179 L HA -0.179 4.109 4.340 -0.085 0.000 0.208 179 L C 2.581 179.593 176.870 0.236 0.000 1.085 179 L CA 1.580 56.594 54.840 0.290 0.000 0.755 179 L CB -0.571 41.629 42.059 0.236 0.000 0.904 179 L HN 0.564 nan 8.230 nan 0.000 0.435 180 Y N 0.990 121.299 120.300 0.016 0.000 2.163 180 Y HA -0.267 4.232 4.550 -0.086 0.000 0.288 180 Y C 2.412 178.253 175.900 -0.098 0.000 1.136 180 Y CA 1.643 59.620 58.100 -0.205 0.000 1.147 180 Y CB -0.100 38.034 38.460 -0.542 0.000 0.987 180 Y HN 0.182 nan 8.280 nan 0.000 0.509 181 D N -0.879 119.589 120.400 0.113 0.000 2.149 181 D HA -0.231 4.358 4.640 -0.085 0.000 0.198 181 D C 1.802 178.320 176.300 0.362 0.000 0.990 181 D CA 1.183 55.349 54.000 0.276 0.000 0.839 181 D CB -0.615 40.392 40.800 0.345 0.000 0.948 181 D HN 0.479 nan 8.370 nan 0.000 0.460 182 W N 2.067 123.417 121.300 0.082 0.000 2.358 182 W HA -0.186 4.423 4.660 -0.086 0.000 0.303 182 W C 2.549 179.070 176.519 0.004 0.000 1.208 182 W CA 1.412 58.786 57.345 0.049 0.000 1.274 182 W CB -0.689 28.786 29.460 0.026 0.000 1.138 182 W HN -0.185 nan 8.180 nan 0.000 0.515 183 K N -0.078 120.367 120.400 0.076 0.000 2.097 183 K HA -0.209 4.060 4.320 -0.085 0.000 0.205 183 K C 2.151 178.706 176.600 -0.074 0.000 1.050 183 K CA 1.507 57.720 56.287 -0.124 0.000 0.938 183 K CB -1.429 30.945 32.500 -0.208 0.000 0.718 183 K HN 0.230 nan 8.250 nan 0.000 0.442 184 F N 1.596 121.457 119.950 -0.148 0.000 2.171 184 F HA -0.013 4.463 4.527 -0.086 0.000 0.300 184 F C 2.327 178.148 175.800 0.035 0.000 1.090 184 F CA 2.274 60.236 58.000 -0.063 0.000 1.293 184 F CB -0.356 38.687 39.000 0.072 0.000 1.013 184 F HN 0.382 nan 8.300 nan 0.000 0.486 185 E N 0.053 120.307 120.200 0.090 0.000 2.072 185 E HA -0.274 4.025 4.350 -0.085 0.000 0.191 185 E C 2.268 178.802 176.600 -0.109 0.000 0.985 185 E CA 1.375 57.805 56.400 0.050 0.000 0.801 185 E CB -0.329 29.526 29.700 0.259 0.000 0.750 185 E HN 0.649 nan 8.360 nan 0.000 0.452 186 E N 0.346 120.474 120.200 -0.120 0.000 2.072 186 E HA -0.226 4.073 4.350 -0.085 0.000 0.191 186 E C 1.763 178.147 176.600 -0.360 0.000 0.985 186 E CA 1.205 57.476 56.400 -0.215 0.000 0.801 186 E CB 0.062 29.610 29.700 -0.254 0.000 0.750 186 E HN 0.307 nan 8.360 nan 0.000 0.452 187 E N 0.125 120.111 120.200 -0.357 0.000 2.204 187 E HA -0.117 4.181 4.350 -0.085 0.000 0.195 187 E C 1.138 177.412 176.600 -0.543 0.000 0.990 187 E CA 0.606 56.756 56.400 -0.417 0.000 0.821 187 E CB 0.031 29.557 29.700 -0.290 0.000 0.750 187 E HN 0.216 nan 8.360 nan 0.000 0.477 188 N N 0.226 118.620 118.700 -0.510 0.000 2.251 188 N HA 0.017 4.706 4.740 -0.085 0.000 0.217 188 N C -0.792 174.554 175.510 -0.273 0.000 1.124 188 N CA 0.143 52.928 53.050 -0.441 0.000 0.843 188 N CB 0.354 38.462 38.487 -0.631 0.000 1.024 188 N HN 0.220 nan 8.380 nan 0.000 0.501 189 H N -0.746 118.198 119.070 -0.209 0.000 2.776 189 H HA -0.132 4.373 4.556 -0.085 0.000 0.300 189 H C 0.575 175.824 175.328 -0.131 0.000 1.161 189 H CA 0.705 56.663 56.048 -0.149 0.000 1.147 189 H CB -0.751 28.928 29.762 -0.139 0.000 1.366 189 H HN 0.078 nan 8.280 nan 0.000 0.397 190 K N 0.102 120.462 120.400 -0.067 0.000 2.358 190 K HA 0.278 4.547 4.320 -0.085 0.000 0.200 190 K C 0.577 177.198 176.600 0.034 0.000 1.030 190 K CA 0.870 57.139 56.287 -0.029 0.000 1.097 190 K CB 0.972 33.441 32.500 -0.052 0.000 0.862 190 K HN 0.459 nan 8.250 nan 0.000 0.534 191 S N -0.842 114.881 115.700 0.038 0.000 2.656 191 S HA 0.499 4.918 4.470 -0.085 0.000 0.265 191 S C -1.337 173.283 174.600 0.033 0.000 1.132 191 S CA -0.986 57.271 58.200 0.096 0.000 0.819 191 S CB 1.015 64.360 63.200 0.241 0.000 1.119 191 S HN -0.006 nan 8.310 nan 0.000 0.476 192 I N 1.358 121.962 120.570 0.057 0.000 2.466 192 I HA 0.450 4.568 4.170 -0.085 0.000 0.289 192 I C -0.501 175.533 176.117 -0.139 0.000 1.026 192 I CA -0.932 60.336 61.300 -0.053 0.000 1.078 192 I CB 1.729 39.721 38.000 -0.014 0.000 1.249 192 I HN 0.616 nan 8.210 nan 0.000 0.429 193 I N 4.619 124.925 120.570 -0.440 0.000 2.575 193 I HA 0.041 4.160 4.170 -0.085 0.000 0.285 193 I C 0.320 176.189 176.117 -0.412 0.000 1.085 193 I CA 0.217 60.987 61.300 -0.883 0.000 1.403 193 I CB 0.552 37.963 38.000 -0.982 0.000 1.409 193 I HN 0.568 nan 8.210 nan 0.000 0.557 194 D N 5.677 125.876 120.400 -0.336 0.000 2.396 194 D HA 0.063 4.652 4.640 -0.085 0.000 0.225 194 D C 0.323 176.617 176.300 -0.010 0.000 1.121 194 D CA -0.358 53.646 54.000 0.007 0.000 0.853 194 D CB 1.093 42.042 40.800 0.249 0.000 1.043 194 D HN 0.422 nan 8.370 nan 0.000 0.500 195 D N 2.699 123.097 120.400 -0.005 0.000 2.123 195 D HA -0.189 4.399 4.640 -0.085 0.000 0.196 195 D C 1.477 177.851 176.300 0.124 0.000 0.992 195 D CA 0.813 54.823 54.000 0.016 0.000 0.833 195 D CB -0.151 40.663 40.800 0.025 0.000 0.954 195 D HN 0.469 nan 8.370 nan 0.000 0.455 196 F N 1.386 121.351 119.950 0.024 0.000 2.186 196 F HA -0.038 4.438 4.527 -0.086 0.000 0.299 196 F C 2.169 178.011 175.800 0.070 0.000 1.090 196 F CA 1.121 59.146 58.000 0.042 0.000 1.307 196 F CB -0.446 38.580 39.000 0.042 0.000 1.019 196 F HN -0.062 nan 8.300 nan 0.000 0.489 197 A N 0.025 122.891 122.820 0.077 0.000 1.933 197 A HA -0.007 4.261 4.320 -0.085 0.000 0.218 197 A C 1.515 179.124 177.584 0.042 0.000 1.175 197 A CA 1.191 53.248 52.037 0.032 0.000 0.628 197 A CB -1.229 17.906 19.000 0.225 0.000 0.814 197 A HN 0.104 nan 8.150 nan 0.000 0.444 201 S N 2.593 118.240 115.700 -0.088 0.000 2.356 201 S HA -0.227 4.192 4.470 -0.085 0.000 0.223 201 S C 2.025 176.624 174.600 -0.001 0.000 1.032 201 S CA 2.219 60.398 58.200 -0.034 0.000 1.005 201 S CB -0.418 62.783 63.200 0.001 0.000 0.867 201 S HN 0.570 nan 8.310 nan 0.000 0.449 202 K N 0.642 121.052 120.400 0.016 0.000 2.032 202 K HA -0.112 4.157 4.320 -0.085 0.000 0.209 202 K C 2.211 178.828 176.600 0.028 0.000 1.048 202 K CA 1.398 57.708 56.287 0.038 0.000 0.927 202 K CB -0.119 32.411 32.500 0.049 0.000 0.712 202 K HN 0.128 nan 8.250 nan 0.000 0.441 203 K N 0.583 120.988 120.400 0.007 0.000 2.097 203 K HA -0.075 4.193 4.320 -0.085 0.000 0.205 203 K C 2.259 178.871 176.600 0.020 0.000 1.050 203 K CA 1.642 57.937 56.287 0.013 0.000 0.938 203 K CB -0.461 32.039 32.500 0.001 0.000 0.718 203 K HN 0.371 nan 8.250 nan 0.000 0.442 204 S N -0.063 115.639 115.700 0.004 0.000 2.355 204 S HA -0.088 4.330 4.470 -0.085 0.000 0.222 204 S C 2.229 176.853 174.600 0.041 0.000 1.031 204 S CA 1.254 59.459 58.200 0.007 0.000 0.993 204 S CB -0.696 62.488 63.200 -0.027 0.000 0.859 204 S HN -0.028 nan 8.310 nan 0.000 0.453 205 V N 3.269 123.207 119.914 0.040 0.000 2.295 205 V HA -0.161 3.908 4.120 -0.085 0.000 0.246 205 V C 2.437 178.610 176.094 0.132 0.000 1.049 205 V CA 2.169 64.519 62.300 0.083 0.000 1.024 205 V CB -1.015 30.846 31.823 0.063 0.000 0.648 205 V HN 0.512 nan 8.190 nan 0.000 0.447 206 N N -0.472 118.280 118.700 0.086 0.000 2.309 206 N HA -0.122 4.567 4.740 -0.085 0.000 0.182 206 N C 2.044 177.596 175.510 0.070 0.000 1.018 206 N CA 1.559 54.652 53.050 0.072 0.000 0.876 206 N CB -0.408 38.110 38.487 0.051 0.000 0.972 206 N HN 0.402 nan 8.380 nan 0.000 0.434 207 S N -0.056 115.692 115.700 0.080 0.000 2.368 207 S HA -0.067 4.352 4.470 -0.085 0.000 0.224 207 S C 1.700 176.351 174.600 0.086 0.000 1.029 207 S CA 0.584 58.826 58.200 0.070 0.000 0.988 207 S CB -0.301 62.938 63.200 0.065 0.000 0.838 207 S HN 0.341 nan 8.310 nan 0.000 0.462 208 F N 2.129 122.059 119.950 -0.033 0.000 2.084 208 F HA -0.004 4.471 4.527 -0.087 0.000 0.296 208 F C 2.101 177.898 175.800 -0.006 0.000 1.111 208 F CA 1.398 59.357 58.000 -0.067 0.000 1.224 208 F CB -0.837 38.093 39.000 -0.117 0.000 0.991 208 F HN 0.019 nan 8.300 nan 0.000 0.471 209 V N 1.030 120.927 119.914 -0.029 0.000 2.546 209 V HA -0.300 3.769 4.120 -0.085 0.000 0.254 209 V C 2.346 178.382 176.094 -0.097 0.000 1.076 209 V CA 2.248 64.493 62.300 -0.092 0.000 1.087 209 V CB -0.731 31.126 31.823 0.057 0.000 0.674 209 V HN 0.332 nan 8.190 nan 0.000 0.470 210 R N -0.996 119.469 120.500 -0.059 0.000 2.246 210 R HA 0.058 4.347 4.340 -0.085 0.000 0.199 210 R C 0.824 177.105 176.300 -0.031 0.000 0.984 210 R CA 0.174 56.255 56.100 -0.031 0.000 1.015 210 R CB -0.081 30.216 30.300 -0.005 0.000 0.930 210 R HN 0.380 nan 8.270 nan 0.000 0.475 211 T N 1.960 116.481 114.554 -0.055 0.000 2.817 211 T HA 0.071 4.370 4.350 -0.085 0.000 0.295 211 T C 0.103 174.852 174.700 0.081 0.000 0.958 211 T CA 0.247 62.352 62.100 0.009 0.000 1.157 211 T CB 0.664 69.532 68.868 -0.001 0.000 0.898 211 T HN 0.350 nan 8.240 nan 0.000 0.536 212 D N 2.497 122.933 120.400 0.059 0.000 2.382 212 D HA 0.502 5.091 4.640 -0.085 0.000 0.240 212 D C -0.222 176.168 176.300 0.150 0.000 1.146 212 D CA -0.210 53.803 54.000 0.020 0.000 0.897 212 D CB 0.071 40.861 40.800 -0.017 0.000 1.197 212 D HN 0.629 nan 8.370 nan 0.000 0.432 213 F N -1.872 118.076 119.950 -0.005 0.000 2.650 213 F HA 0.471 4.946 4.527 -0.086 0.000 0.310 213 F C 0.942 176.699 175.800 -0.071 0.000 1.112 213 F CA -0.618 57.367 58.000 -0.024 0.000 0.986 213 F CB 1.115 40.097 39.000 -0.029 0.000 1.285 213 F HN 0.384 nan 8.300 nan 0.000 0.440 214 K N 0.916 121.420 120.400 0.174 0.000 2.067 214 K HA 0.474 4.743 4.320 -0.085 0.000 0.203 214 K C 0.475 177.199 176.600 0.208 0.000 1.048 214 K CA 1.143 57.480 56.287 0.084 0.000 0.954 214 K CB -0.972 31.557 32.500 0.048 0.000 0.737 214 K HN 1.512 nan 8.250 nan 0.000 0.444 215 S N -0.784 115.049 115.700 0.222 0.000 2.671 215 S HA 0.443 4.862 4.470 -0.085 0.000 0.277 215 S C 0.971 175.297 174.600 -0.457 0.000 1.165 215 S CA -0.446 57.769 58.200 0.025 0.000 0.822 215 S CB 1.137 64.320 63.200 -0.028 0.000 1.150 215 S HN 0.630 nan 8.310 nan 0.000 0.479 216 I N -1.948 118.250 120.570 -0.620 0.000 3.291 216 I HA 0.286 4.404 4.170 -0.085 0.000 0.279 216 I C 1.198 177.064 176.117 -0.418 0.000 1.294 216 I CA 0.548 61.255 61.300 -0.989 0.000 1.428 216 I CB -0.338 37.208 38.000 -0.757 0.000 1.070 216 I HN 0.483 nan 8.210 nan 0.000 0.478 217 K N 1.180 121.443 120.400 -0.229 0.000 2.397 217 K HA 0.142 4.411 4.320 -0.085 0.000 0.202 217 K C -0.044 176.547 176.600 -0.015 0.000 1.022 217 K CA -0.273 55.968 56.287 -0.077 0.000 1.141 217 K CB 0.102 32.566 32.500 -0.061 0.000 0.857 217 K HN 0.267 nan 8.250 nan 0.000 0.514 218 D N 2.138 122.523 120.400 -0.025 0.000 2.458 218 D HA -0.072 4.517 4.640 -0.085 0.000 0.243 218 D C 0.873 177.247 176.300 0.123 0.000 1.146 218 D CA 0.564 54.599 54.000 0.060 0.000 0.877 218 D CB 1.171 42.027 40.800 0.093 0.000 1.176 218 D HN 0.153 nan 8.370 nan 0.000 0.461 219 E N 1.983 122.236 120.200 0.089 0.000 2.110 219 E HA -0.129 4.170 4.350 -0.085 0.000 0.193 219 E C 1.828 178.484 176.600 0.095 0.000 0.988 219 E CA 0.665 57.111 56.400 0.077 0.000 0.804 219 E CB 0.326 30.055 29.700 0.048 0.000 0.745 219 E HN 0.326 nan 8.360 nan 0.000 0.458 220 V N 0.632 120.615 119.914 0.114 0.000 2.358 220 V HA -0.208 3.861 4.120 -0.085 0.000 0.246 220 V C 1.956 178.138 176.094 0.147 0.000 1.047 220 V CA 1.728 64.095 62.300 0.111 0.000 1.035 220 V CB -0.544 31.344 31.823 0.109 0.000 0.658 220 V HN 0.350 nan 8.190 nan 0.000 0.452 221 F N 0.389 120.363 119.950 0.040 0.000 2.102 221 F HA -0.191 4.284 4.527 -0.088 0.000 0.298 221 F C 2.063 177.909 175.800 0.076 0.000 1.105 221 F CA 1.798 59.820 58.000 0.036 0.000 1.239 221 F CB -0.191 38.767 39.000 -0.069 0.000 0.991 221 F HN 0.016 nan 8.300 nan 0.000 0.474 222 L N 0.254 121.593 121.223 0.193 0.000 2.093 222 L HA -0.210 4.078 4.340 -0.085 0.000 0.208 222 L C 2.648 179.505 176.870 -0.022 0.000 1.085 222 L CA 1.375 56.255 54.840 0.067 0.000 0.755 222 L CB -0.744 41.371 42.059 0.094 0.000 0.904 222 L HN 0.114 nan 8.230 nan 0.000 0.435 223 K N 0.071 120.476 120.400 0.009 0.000 2.097 223 K HA -0.179 4.090 4.320 -0.085 0.000 0.206 223 K C 1.937 178.528 176.600 -0.014 0.000 1.049 223 K CA 1.213 57.498 56.287 -0.004 0.000 0.933 223 K CB 0.135 32.644 32.500 0.015 0.000 0.717 223 K HN 0.257 nan 8.250 nan 0.000 0.442 224 E N 0.944 121.137 120.200 -0.012 0.000 2.072 224 E HA -0.172 4.127 4.350 -0.085 0.000 0.191 224 E C 2.027 178.600 176.600 -0.046 0.000 0.985 224 E CA 0.572 56.982 56.400 0.016 0.000 0.801 224 E CB -0.350 29.399 29.700 0.082 0.000 0.750 224 E HN 0.183 nan 8.360 nan 0.000 0.452 225 L N 0.874 121.993 121.223 -0.174 0.000 1.989 225 L HA -0.164 4.124 4.340 -0.085 0.000 0.211 225 L C 2.313 179.057 176.870 -0.210 0.000 1.071 225 L CA 1.497 56.090 54.840 -0.412 0.000 0.749 225 L CB -0.692 41.092 42.059 -0.458 0.000 0.890 225 L HN -0.094 nan 8.230 nan 0.000 0.431 226 V N -0.085 119.768 119.914 -0.101 0.000 2.343 226 V HA -0.272 3.797 4.120 -0.085 0.000 0.247 226 V C 2.331 178.460 176.094 0.058 0.000 1.051 226 V CA 1.866 64.165 62.300 -0.001 0.000 1.036 226 V CB -0.843 30.951 31.823 -0.048 0.000 0.654 226 V HN 0.455 nan 8.190 nan 0.000 0.451 227 D N 0.178 120.583 120.400 0.007 0.000 2.104 227 D HA -0.133 4.456 4.640 -0.085 0.000 0.194 227 D C 2.460 178.757 176.300 -0.004 0.000 0.994 227 D CA 1.842 55.852 54.000 0.016 0.000 0.830 227 D CB -0.230 40.575 40.800 0.009 0.000 0.959 227 D HN 0.401 nan 8.370 nan 0.000 0.452 228 S N 0.135 115.806 115.700 -0.047 0.000 2.368 228 S HA -0.036 4.383 4.470 -0.085 0.000 0.224 228 S C 2.212 176.760 174.600 -0.087 0.000 1.029 228 S CA 0.391 58.545 58.200 -0.077 0.000 0.988 228 S CB -0.192 62.924 63.200 -0.140 0.000 0.838 228 S HN 0.244 nan 8.310 nan 0.000 0.462 229 L N 1.149 122.329 121.223 -0.072 0.000 2.131 229 L HA -0.079 4.210 4.340 -0.085 0.000 0.210 229 L C 1.391 178.153 176.870 -0.181 0.000 1.092 229 L CA 0.622 55.417 54.840 -0.075 0.000 0.759 229 L CB -1.001 41.112 42.059 0.090 0.000 0.903 229 L HN 0.275 nan 8.230 nan 0.000 0.435 233 G N 1.727 110.425 108.800 -0.170 0.000 2.418 233 G HA2 -0.094 3.815 3.960 -0.085 0.000 0.217 233 G HA3 -0.094 3.815 3.960 -0.085 0.000 0.217 233 G C 1.404 176.243 174.900 -0.101 0.000 1.158 233 G CA 0.972 45.972 45.100 -0.166 0.000 0.771 233 G HN 0.295 nan 8.290 nan 0.000 0.545 234 I N 1.520 122.041 120.570 -0.081 0.000 2.394 234 I HA 0.038 4.157 4.170 -0.085 0.000 0.251 234 I C 2.314 178.419 176.117 -0.021 0.000 1.136 234 I CA 0.136 61.417 61.300 -0.032 0.000 1.425 234 I CB -0.376 37.614 38.000 -0.016 0.000 1.079 234 I HN 0.203 nan 8.210 nan 0.000 0.425 238 I N 1.388 122.044 120.570 0.144 0.000 2.252 238 I HA -0.118 4.001 4.170 -0.085 0.000 0.245 238 I C 2.268 178.549 176.117 0.272 0.000 1.102 238 I CA 1.489 62.920 61.300 0.218 0.000 1.385 238 I CB -0.219 37.912 38.000 0.218 0.000 1.064 238 I HN 0.289 nan 8.210 nan 0.000 0.414 239 A N 0.026 122.946 122.820 0.167 0.000 2.014 239 A HA 0.125 4.394 4.320 -0.085 0.000 0.218 239 A C 2.010 179.552 177.584 -0.070 0.000 1.163 239 A CA 1.247 53.372 52.037 0.147 0.000 0.652 239 A CB -0.626 18.453 19.000 0.133 0.000 0.808 239 A HN 0.579 nan 8.150 nan 0.000 0.449 240 G N -0.861 107.809 108.800 -0.217 0.000 2.157 240 G HA2 -0.250 3.659 3.960 -0.085 0.000 0.248 240 G HA3 -0.250 3.659 3.960 -0.085 0.000 0.248 240 G C -0.077 174.627 174.900 -0.326 0.000 0.979 240 G CA 0.949 45.643 45.100 -0.677 0.000 0.650 240 G HN 1.410 nan 8.290 nan 0.000 0.529 241 N N -2.666 115.907 118.700 -0.212 0.000 3.243 241 N HA 0.609 5.298 4.740 -0.085 0.000 0.280 241 N C 0.561 175.933 175.510 -0.230 0.000 1.545 241 N CA 0.083 53.016 53.050 -0.196 0.000 0.854 241 N CB 0.276 38.649 38.487 -0.189 0.000 1.612 241 N HN -0.046 nan 8.380 nan 0.000 0.577 242 S N -0.867 114.686 115.700 -0.244 0.000 2.558 242 S HA 0.074 4.492 4.470 -0.085 0.000 0.217 242 S C 1.120 175.492 174.600 -0.381 0.000 0.975 242 S CA 0.073 58.117 58.200 -0.259 0.000 0.912 242 S CB -0.468 62.617 63.200 -0.192 0.000 0.776 242 S HN 0.534 nan 8.310 nan 0.000 0.526 243 S N 2.802 118.159 115.700 -0.572 0.000 2.387 243 S HA -0.075 4.343 4.470 -0.085 0.000 0.230 243 S C -0.828 173.285 174.600 -0.812 0.000 1.035 243 S CA 1.308 58.981 58.200 -0.879 0.000 1.014 243 S CB -1.276 60.932 63.200 -1.653 0.000 0.836 243 S HN 0.445 nan 8.310 nan 0.000 0.466 244 P HA 0.018 nan 4.420 nan 0.000 0.221 244 P C 0.685 177.907 177.300 -0.130 0.000 1.145 244 P CA 1.276 64.231 63.100 -0.241 0.000 0.795 244 P CB 0.008 31.649 31.700 -0.099 0.000 0.775 245 A N -2.666 120.027 122.820 -0.213 0.000 2.551 245 A HA 0.333 4.602 4.320 -0.085 0.000 0.252 245 A C 0.696 178.083 177.584 -0.328 0.000 1.199 245 A CA 0.178 52.106 52.037 -0.181 0.000 0.972 245 A CB 0.209 19.106 19.000 -0.170 0.000 1.153 245 A HN 0.092 nan 8.150 nan 0.000 0.559 246 S N -0.231 115.256 115.700 -0.354 0.000 2.789 246 S HA 0.617 5.036 4.470 -0.085 0.000 0.286 246 S C 0.152 174.673 174.600 -0.131 0.000 1.153 246 S CA 0.207 58.145 58.200 -0.437 0.000 1.084 246 S CB 0.482 63.398 63.200 -0.474 0.000 1.036 246 S HN 0.781 nan 8.310 nan 0.000 0.484 247 G N 2.330 111.157 108.800 0.046 0.000 3.135 247 G HA2 0.662 4.571 3.960 -0.085 0.000 0.159 247 G HA3 0.662 4.571 3.960 -0.085 0.000 0.159 247 G C 1.073 176.082 174.900 0.181 0.000 1.244 247 G CA -0.023 45.156 45.100 0.131 0.000 0.965 247 G HN 0.958 nan 8.290 nan 0.000 0.599 248 A N -0.145 122.796 122.820 0.202 0.000 1.940 248 A HA -0.057 4.212 4.320 -0.085 0.000 0.219 248 A C 2.134 179.782 177.584 0.108 0.000 1.176 248 A CA 2.366 54.502 52.037 0.164 0.000 0.631 248 A CB -0.615 18.480 19.000 0.159 0.000 0.814 248 A HN 0.675 nan 8.150 nan 0.000 0.446 249 E N 0.468 120.729 120.200 0.102 0.000 2.085 249 E HA -0.291 4.008 4.350 -0.085 0.000 0.194 249 E C 1.622 178.202 176.600 -0.034 0.000 0.994 249 E CA 2.118 58.543 56.400 0.040 0.000 0.801 249 E CB -0.951 28.772 29.700 0.038 0.000 0.743 249 E HN 0.727 nan 8.360 nan 0.000 0.453 250 H N 0.801 119.825 119.070 -0.077 0.000 2.389 250 H HA 0.120 4.624 4.556 -0.086 0.000 0.299 250 H C 2.280 177.429 175.328 -0.298 0.000 1.081 250 H CA 1.609 57.520 56.048 -0.228 0.000 1.345 250 H CB -0.144 29.527 29.762 -0.152 0.000 1.393 250 H HN 0.082 nan 8.280 nan 0.000 0.520 251 L N -0.262 120.993 121.223 0.053 0.000 2.131 251 L HA -0.165 4.123 4.340 -0.085 0.000 0.210 251 L C 2.076 178.970 176.870 0.038 0.000 1.092 251 L CA 1.002 55.900 54.840 0.097 0.000 0.759 251 L CB -0.400 41.738 42.059 0.132 0.000 0.903 251 L HN 0.320 nan 8.230 nan 0.000 0.435 252 I N -0.836 119.740 120.570 0.010 0.000 2.179 252 I HA -0.321 3.798 4.170 -0.085 0.000 0.242 252 I C 2.864 178.944 176.117 -0.062 0.000 1.088 252 I CA 1.510 62.819 61.300 0.014 0.000 1.357 252 I CB -0.252 37.792 38.000 0.074 0.000 1.051 252 I HN 0.207 nan 8.210 nan 0.000 0.409 253 S N -0.199 115.415 115.700 -0.143 0.000 2.368 253 S HA -0.211 4.207 4.470 -0.085 0.000 0.225 253 S C 2.126 176.672 174.600 -0.090 0.000 1.030 253 S CA 1.284 59.371 58.200 -0.188 0.000 0.999 253 S CB -0.344 62.671 63.200 -0.308 0.000 0.844 253 S HN 0.415 nan 8.310 nan 0.000 0.459 254 H N 1.061 120.136 119.070 0.007 0.000 2.421 254 H HA 0.141 4.646 4.556 -0.086 0.000 0.298 254 H C 2.369 177.668 175.328 -0.048 0.000 1.087 254 H CA 1.139 57.190 56.048 0.005 0.000 1.330 254 H CB -0.888 28.902 29.762 0.045 0.000 1.388 254 H HN 0.519 nan 8.280 nan 0.000 0.526 255 A N 0.860 123.721 122.820 0.069 0.000 1.929 255 A HA -0.046 4.223 4.320 -0.085 0.000 0.216 255 A C 2.646 180.145 177.584 -0.142 0.000 1.176 255 A CA 0.681 52.743 52.037 0.042 0.000 0.628 255 A CB -0.732 18.327 19.000 0.097 0.000 0.816 255 A HN 0.281 nan 8.150 nan 0.000 0.444 256 L N -0.317 120.719 121.223 -0.312 0.000 2.046 256 L HA -0.203 4.086 4.340 -0.085 0.000 0.208 256 L C 1.852 178.301 176.870 -0.702 0.000 1.077 256 L CA 1.438 55.821 54.840 -0.762 0.000 0.747 256 L CB -0.600 41.129 42.059 -0.551 0.000 0.896 256 L HN 0.305 nan 8.230 nan 0.000 0.432 257 D N -0.231 119.980 120.400 -0.316 0.000 2.263 257 D HA -0.140 4.449 4.640 -0.085 0.000 0.208 257 D C 2.077 178.270 176.300 -0.178 0.000 0.971 257 D CA 0.866 54.752 54.000 -0.190 0.000 0.867 257 D CB -0.024 40.754 40.800 -0.037 0.000 0.929 257 D HN 0.151 nan 8.370 nan 0.000 0.492 258 K N 0.086 120.384 120.400 -0.169 0.000 2.305 258 K HA 0.007 4.276 4.320 -0.085 0.000 0.199 258 K C 1.665 178.277 176.600 0.021 0.000 1.047 258 K CA 0.357 56.618 56.287 -0.043 0.000 0.976 258 K CB -0.156 32.365 32.500 0.035 0.000 0.765 258 K HN 0.397 nan 8.250 nan 0.000 0.474 259 F N -1.450 118.483 119.950 -0.028 0.000 2.752 259 F HA 0.359 4.835 4.527 -0.085 0.000 0.310 259 F C 0.338 176.121 175.800 -0.029 0.000 1.097 259 F CA -0.820 57.162 58.000 -0.029 0.000 1.238 259 F CB -0.255 38.726 39.000 -0.032 0.000 1.061 259 F HN -0.310 nan 8.300 nan 0.000 0.591 260 L N 3.431 124.440 121.223 -0.356 0.000 2.349 260 L HA 0.276 4.565 4.340 -0.085 0.000 0.275 260 L C -1.133 175.690 176.870 -0.078 0.000 1.115 260 L CA -1.753 52.983 54.840 -0.173 0.000 0.820 260 L CB 0.889 42.776 42.059 -0.286 0.000 1.135 260 L HN -0.126 nan 8.230 nan 0.000 0.445 261 P HA -0.060 nan 4.420 nan 0.000 0.217 261 P C -0.086 177.203 177.300 -0.018 0.000 1.154 261 P CA 1.047 64.142 63.100 -0.009 0.000 0.841 261 P CB 0.237 31.943 31.700 0.010 0.000 0.788 262 N N 0.684 119.370 118.700 -0.023 0.000 2.918 262 N HA 0.224 4.913 4.740 -0.085 0.000 0.270 262 N C -2.483 173.008 175.510 -0.032 0.000 1.536 262 N CA -1.319 51.721 53.050 -0.017 0.000 0.877 262 N CB 0.473 38.958 38.487 -0.004 0.000 1.190 262 N HN 0.190 nan 8.380 nan 0.000 0.492 263 P HA 0.010 nan 4.420 nan 0.000 0.270 263 P C -0.250 177.044 177.300 -0.011 0.000 1.223 263 P CA -0.093 62.969 63.100 -0.063 0.000 0.785 263 P CB 0.910 32.565 31.700 -0.075 0.000 0.923 264 Q N 0.265 120.063 119.800 -0.004 0.000 2.308 264 Q HA 0.308 4.596 4.340 -0.085 0.000 0.207 264 Q C 0.371 176.421 176.000 0.082 0.000 1.035 264 Q CA -0.808 55.021 55.803 0.043 0.000 1.008 264 Q CB 0.114 28.883 28.738 0.051 0.000 1.168 264 Q HN 0.422 nan 8.270 nan 0.000 0.565 265 L N 1.403 122.701 121.223 0.125 0.000 2.525 265 L HA -0.130 4.159 4.340 -0.085 0.000 0.278 265 L C 1.844 178.819 176.870 0.175 0.000 1.218 265 L CA 0.062 55.010 54.840 0.180 0.000 0.878 265 L CB -0.131 42.061 42.059 0.222 0.000 1.127 265 L HN 0.752 nan 8.230 nan 0.000 0.492 266 H N 2.934 122.060 119.070 0.094 0.000 2.292 266 H HA -0.211 4.294 4.556 -0.086 0.000 0.292 266 H C 1.781 177.139 175.328 0.050 0.000 1.100 266 H CA 2.227 58.309 56.048 0.056 0.000 1.238 266 H CB -0.003 29.803 29.762 0.074 0.000 1.355 266 H HN 0.788 nan 8.280 nan 0.000 0.484 267 G N 0.746 109.595 108.800 0.081 0.000 2.422 267 G HA2 -0.197 3.712 3.960 -0.085 0.000 0.218 267 G HA3 -0.197 3.712 3.960 -0.085 0.000 0.218 267 G C 1.590 176.572 174.900 0.136 0.000 1.146 267 G CA 0.960 46.088 45.100 0.046 0.000 0.769 267 G HN 0.393 nan 8.290 nan 0.000 0.547 268 I N 0.786 121.480 120.570 0.208 0.000 2.202 268 I HA -0.136 3.983 4.170 -0.085 0.000 0.242 268 I C 2.848 179.130 176.117 0.276 0.000 1.091 268 I CA 1.058 62.533 61.300 0.293 0.000 1.368 268 I CB -1.330 36.777 38.000 0.178 0.000 1.058 268 I HN 0.329 nan 8.210 nan 0.000 0.410 269 Q N 0.104 119.989 119.800 0.142 0.000 2.084 269 Q HA -0.149 4.139 4.340 -0.085 0.000 0.202 269 Q C 2.427 178.481 176.000 0.089 0.000 0.978 269 Q CA 1.352 57.242 55.803 0.145 0.000 0.844 269 Q CB -0.194 28.538 28.738 -0.010 0.000 0.898 269 Q HN 0.318 nan 8.270 nan 0.000 0.426 270 V N 0.462 120.296 119.914 -0.134 0.000 2.427 270 V HA -0.175 3.894 4.120 -0.085 0.000 0.248 270 V C 2.169 178.206 176.094 -0.095 0.000 1.051 270 V CA 1.891 64.023 62.300 -0.281 0.000 1.048 270 V CB -0.950 30.476 31.823 -0.663 0.000 0.666 270 V HN 0.530 nan 8.190 nan 0.000 0.456 271 G N -0.260 108.549 108.800 0.014 0.000 2.421 271 G HA2 -0.198 3.711 3.960 -0.085 0.000 0.216 271 G HA3 -0.198 3.711 3.960 -0.085 0.000 0.216 271 G C 1.675 176.617 174.900 0.070 0.000 1.171 271 G CA 1.216 46.258 45.100 -0.096 0.000 0.775 271 G HN 0.373 nan 8.290 nan 0.000 0.543 272 V N 1.658 121.745 119.914 0.289 0.000 2.343 272 V HA -0.134 3.935 4.120 -0.085 0.000 0.247 272 V C 3.343 179.514 176.094 0.128 0.000 1.051 272 V CA 1.996 64.440 62.300 0.240 0.000 1.036 272 V CB -0.897 30.989 31.823 0.105 0.000 0.654 272 V HN 0.474 nan 8.190 nan 0.000 0.451 273 A N -0.361 122.550 122.820 0.152 0.000 1.940 273 A HA -0.237 4.032 4.320 -0.085 0.000 0.219 273 A C 2.389 179.996 177.584 0.039 0.000 1.176 273 A CA 2.525 54.635 52.037 0.121 0.000 0.631 273 A CB -0.902 18.171 19.000 0.121 0.000 0.814 273 A HN 0.512 nan 8.150 nan 0.000 0.446 274 T N -1.702 112.872 114.554 0.033 0.000 2.777 274 T HA -0.137 4.162 4.350 -0.085 0.000 0.266 274 T C 1.793 176.515 174.700 0.038 0.000 1.040 274 T CA 1.554 63.663 62.100 0.014 0.000 1.141 274 T CB -0.409 68.455 68.868 -0.008 0.000 0.868 274 T HN 0.590 nan 8.240 nan 0.000 0.444 275 Y N 1.838 122.128 120.300 -0.016 0.000 2.165 275 Y HA 0.021 4.520 4.550 -0.085 0.000 0.286 275 Y C 0.992 176.871 175.900 -0.034 0.000 1.155 275 Y CA 0.314 58.429 58.100 0.027 0.000 1.164 275 Y CB -0.634 37.926 38.460 0.167 0.000 0.978 275 Y HN 0.151 nan 8.280 nan 0.000 0.513 279 K N 1.798 122.001 120.400 -0.328 0.000 2.167 279 K HA 0.285 4.554 4.320 -0.085 0.000 0.203 279 K C 1.958 178.437 176.600 -0.202 0.000 1.052 279 K CA 1.361 57.486 56.287 -0.271 0.000 0.956 279 K CB -0.373 31.921 32.500 -0.344 0.000 0.735 279 K HN 0.402 nan 8.250 nan 0.000 0.451 280 V N 0.847 120.609 119.914 -0.254 0.000 2.379 280 V HA -0.196 3.873 4.120 -0.085 0.000 0.245 280 V C 1.927 177.923 176.094 -0.163 0.000 1.044 280 V CA 1.580 63.769 62.300 -0.186 0.000 1.036 280 V CB -0.664 31.024 31.823 -0.225 0.000 0.664 280 V HN 0.361 nan 8.190 nan 0.000 0.453 281 H N 0.019 118.885 119.070 -0.339 0.000 2.428 281 H HA -0.029 4.475 4.556 -0.086 0.000 0.296 281 H C 1.005 176.176 175.328 -0.262 0.000 1.062 281 H CA 0.525 56.273 56.048 -0.500 0.000 1.350 281 H CB 0.141 29.477 29.762 -0.710 0.000 1.403 281 H HN 0.256 nan 8.280 nan 0.000 0.533 282 K N 0.657 121.013 120.400 -0.074 0.000 3.150 282 K HA -0.218 4.051 4.320 -0.085 0.000 0.267 282 K C -0.926 175.648 176.600 -0.044 0.000 1.028 282 K CA 0.873 57.133 56.287 -0.045 0.000 0.753 282 K CB -2.789 29.717 32.500 0.011 0.000 1.288 282 K HN 0.707 nan 8.250 nan 0.000 0.473 283 H N 0.217 119.134 119.070 -0.254 0.000 3.017 283 H HA 0.354 4.859 4.556 -0.085 0.000 0.340 283 H C 0.341 175.544 175.328 -0.208 0.000 1.014 283 H CA -0.545 55.306 56.048 -0.328 0.000 1.341 283 H CB 0.866 30.114 29.762 -0.857 0.000 1.739 283 H HN 0.259 nan 8.280 nan 0.000 0.506 284 R N 2.757 122.921 120.500 -0.559 0.000 3.641 284 R HA -0.183 4.105 4.340 -0.085 0.000 0.286 284 R C 0.744 176.943 176.300 -0.168 0.000 1.153 284 R CA 1.129 56.990 56.100 -0.397 0.000 0.775 284 R CB -1.783 28.219 30.300 -0.496 0.000 1.215 284 R HN 0.823 nan 8.270 nan 0.000 0.474 285 E N 0.622 120.748 120.200 -0.123 0.000 2.085 285 E HA -0.225 4.074 4.350 -0.085 0.000 0.194 285 E C 2.257 178.870 176.600 0.023 0.000 0.994 285 E CA 1.941 58.313 56.400 -0.047 0.000 0.801 285 E CB 0.073 29.741 29.700 -0.055 0.000 0.743 285 E HN 0.759 nan 8.360 nan 0.000 0.453 286 E N 1.369 121.569 120.200 0.000 0.000 2.072 286 E HA -0.172 4.127 4.350 -0.085 0.000 0.191 286 E C 1.971 178.592 176.600 0.035 0.000 0.985 286 E CA 1.306 57.723 56.400 0.028 0.000 0.801 286 E CB -0.801 28.903 29.700 0.007 0.000 0.750 286 E HN 0.059 nan 8.360 nan 0.000 0.452 287 R N -0.362 120.140 120.500 0.004 0.000 2.073 287 R HA 0.028 4.317 4.340 -0.085 0.000 0.234 287 R C 2.564 178.887 176.300 0.038 0.000 1.134 287 R CA 1.436 57.542 56.100 0.010 0.000 0.952 287 R CB -1.006 29.283 30.300 -0.018 0.000 0.850 287 R HN 0.680 nan 8.270 nan 0.000 0.433 288 I N 0.427 121.027 120.570 0.049 0.000 2.252 288 I HA -0.175 3.944 4.170 -0.085 0.000 0.245 288 I C 2.837 179.031 176.117 0.129 0.000 1.102 288 I CA 1.865 63.211 61.300 0.077 0.000 1.385 288 I CB -0.421 37.635 38.000 0.092 0.000 1.064 288 I HN 0.306 nan 8.210 nan 0.000 0.414 289 K N 1.486 122.014 120.400 0.213 0.000 2.057 289 K HA -0.260 4.009 4.320 -0.085 0.000 0.207 289 K C 2.243 178.957 176.600 0.190 0.000 1.049 289 K CA 1.648 58.109 56.287 0.291 0.000 0.931 289 K CB -0.043 32.627 32.500 0.284 0.000 0.714 289 K HN 0.105 nan 8.250 nan 0.000 0.440 290 K N 0.413 120.882 120.400 0.115 0.000 2.026 290 K HA -0.166 4.103 4.320 -0.085 0.000 0.208 290 K C 2.119 178.761 176.600 0.070 0.000 1.048 290 K CA 1.423 57.759 56.287 0.081 0.000 0.929 290 K CB -0.165 32.364 32.500 0.048 0.000 0.713 290 K HN 0.130 nan 8.250 nan 0.000 0.439 291 I N 1.328 121.931 120.570 0.054 0.000 2.252 291 I HA -0.176 3.943 4.170 -0.085 0.000 0.245 291 I C 1.738 177.873 176.117 0.030 0.000 1.102 291 I CA 1.250 62.593 61.300 0.073 0.000 1.385 291 I CB -0.028 38.022 38.000 0.083 0.000 1.064 291 I HN 0.200 nan 8.210 nan 0.000 0.414 292 L N -0.706 120.426 121.223 -0.152 0.000 2.291 292 L HA -0.107 4.181 4.340 -0.085 0.000 0.214 292 L C 2.275 178.899 176.870 -0.410 0.000 1.120 292 L CA 0.772 55.323 54.840 -0.481 0.000 0.799 292 L CB -0.541 40.864 42.059 -1.091 0.000 0.925 292 L HN 0.186 nan 8.230 nan 0.000 0.446 293 S N -0.579 115.082 115.700 -0.065 0.000 2.355 293 S HA -0.092 4.326 4.470 -0.085 0.000 0.216 293 S C 1.429 176.120 174.600 0.152 0.000 1.037 293 S CA 0.611 58.917 58.200 0.178 0.000 0.955 293 S CB -0.096 63.251 63.200 0.245 0.000 0.877 293 S HN 0.358 nan 8.310 nan 0.000 0.488 294 D N 1.772 122.255 120.400 0.139 0.000 2.158 294 D HA -0.096 4.493 4.640 -0.085 0.000 0.197 294 D C 2.146 178.651 176.300 0.341 0.000 0.995 294 D CA 1.767 55.858 54.000 0.152 0.000 0.846 294 D CB -0.643 40.203 40.800 0.077 0.000 0.941 294 D HN 0.577 nan 8.370 nan 0.000 0.456 295 T N -3.620 111.163 114.554 0.382 0.000 3.088 295 T HA 0.260 4.558 4.350 -0.085 0.000 0.259 295 T C 1.711 176.629 174.700 0.364 0.000 1.122 295 T CA 0.785 63.116 62.100 0.384 0.000 1.095 295 T CB 0.261 69.301 68.868 0.287 0.000 0.930 295 T HN 0.232 nan 8.240 nan 0.000 0.508 296 G N 0.627 109.594 108.800 0.279 0.000 2.141 296 G HA2 -0.308 3.601 3.960 -0.085 0.000 0.242 296 G HA3 -0.308 3.601 3.960 -0.085 0.000 0.242 296 G C 0.335 175.241 174.900 0.010 0.000 0.982 296 G CA 0.212 45.426 45.100 0.190 0.000 0.662 296 G HN 0.491 nan 8.290 nan 0.000 0.527 297 F N 0.726 120.634 119.950 -0.070 0.000 2.091 297 F HA 0.043 4.518 4.527 -0.086 0.000 0.299 297 F C 2.344 178.031 175.800 -0.189 0.000 1.103 297 F CA 2.617 60.483 58.000 -0.223 0.000 1.228 297 F CB -0.265 38.621 39.000 -0.191 0.000 0.984 297 F HN 0.147 nan 8.300 nan 0.000 0.477 298 F N 0.960 120.976 119.950 0.110 0.000 2.102 298 F HA -0.218 4.258 4.527 -0.084 0.000 0.298 298 F C 2.436 178.144 175.800 -0.154 0.000 1.105 298 F CA 1.418 59.398 58.000 -0.034 0.000 1.239 298 F CB -1.527 37.453 39.000 -0.032 0.000 0.991 298 F HN 0.022 nan 8.300 nan 0.000 0.474 299 N N -0.474 118.263 118.700 0.062 0.000 2.036 299 N HA -0.293 4.395 4.740 -0.085 0.000 0.195 299 N C 1.966 177.388 175.510 -0.145 0.000 1.037 299 N CA 1.859 54.889 53.050 -0.034 0.000 0.855 299 N CB -1.022 37.456 38.487 -0.014 0.000 1.033 299 N HN 0.351 nan 8.380 nan 0.000 0.423 300 Y N 2.002 122.066 120.300 -0.393 0.000 2.181 300 Y HA -0.144 4.356 4.550 -0.084 0.000 0.288 300 Y C 2.340 178.002 175.900 -0.397 0.000 1.146 300 Y CA 1.133 58.930 58.100 -0.505 0.000 1.164 300 Y CB -0.417 37.420 38.460 -1.038 0.000 0.982 300 Y HN -0.203 nan 8.280 nan 0.000 0.515 301 V N 0.189 119.843 119.914 -0.434 0.000 2.626 301 V HA -0.276 3.793 4.120 -0.085 0.000 0.252 301 V C 2.492 178.420 176.094 -0.278 0.000 1.067 301 V CA 2.058 64.130 62.300 -0.380 0.000 1.081 301 V CB -0.847 30.798 31.823 -0.298 0.000 0.686 301 V HN 0.361 nan 8.190 nan 0.000 0.468 302 K N 0.695 120.963 120.400 -0.220 0.000 2.103 302 K HA -0.144 4.124 4.320 -0.085 0.000 0.207 302 K C 2.076 178.564 176.600 -0.187 0.000 1.048 302 K CA 1.453 57.644 56.287 -0.159 0.000 0.930 302 K CB -1.044 31.384 32.500 -0.120 0.000 0.716 302 K HN 0.695 nan 8.250 nan 0.000 0.444 303 G N 0.003 108.636 108.800 -0.279 0.000 2.559 303 G HA2 -0.043 3.866 3.960 -0.085 0.000 0.216 303 G HA3 -0.043 3.866 3.960 -0.085 0.000 0.216 303 G C 1.359 176.109 174.900 -0.249 0.000 1.126 303 G CA 0.721 45.661 45.100 -0.267 0.000 0.778 303 G HN 0.483 nan 8.290 nan 0.000 0.543 304 L N -0.900 120.166 121.223 -0.261 0.000 2.477 304 L HA 0.162 4.450 4.340 -0.085 0.000 0.220 304 L C 0.598 177.414 176.870 -0.091 0.000 1.106 304 L CA -0.316 54.414 54.840 -0.184 0.000 0.851 304 L CB -0.450 41.497 42.059 -0.186 0.000 0.994 304 L HN 0.088 nan 8.230 nan 0.000 0.462 308 K N 0.436 120.941 120.400 0.175 0.000 2.103 308 K HA -0.168 4.101 4.320 -0.085 0.000 0.207 308 K C 1.880 178.595 176.600 0.192 0.000 1.048 308 K CA 2.265 58.656 56.287 0.174 0.000 0.930 308 K CB -0.050 32.498 32.500 0.080 0.000 0.716 308 K HN 0.668 nan 8.250 nan 0.000 0.444 309 S N 1.254 117.034 115.700 0.134 0.000 2.383 309 S HA -0.157 4.262 4.470 -0.085 0.000 0.227 309 S C 1.521 176.191 174.600 0.116 0.000 1.026 309 S CA 1.333 59.589 58.200 0.094 0.000 0.981 309 S CB -0.196 63.035 63.200 0.052 0.000 0.818 309 S HN 0.156 nan 8.310 nan 0.000 0.472 310 D N 0.876 121.374 120.400 0.163 0.000 2.144 310 D HA 0.041 4.630 4.640 -0.085 0.000 0.200 310 D C 1.510 177.911 176.300 0.169 0.000 0.978 310 D CA 0.867 54.994 54.000 0.211 0.000 0.833 310 D CB -0.457 40.437 40.800 0.156 0.000 0.961 310 D HN 0.448 nan 8.370 nan 0.000 0.470 311 F N 1.439 121.473 119.950 0.140 0.000 2.186 311 F HA -0.059 4.417 4.527 -0.086 0.000 0.299 311 F C 2.341 178.196 175.800 0.092 0.000 1.090 311 F CA 0.979 59.044 58.000 0.109 0.000 1.307 311 F CB -0.019 39.023 39.000 0.070 0.000 1.019 311 F HN -0.146 nan 8.300 nan 0.000 0.489 312 K N -0.204 120.337 120.400 0.236 0.000 2.057 312 K HA -0.194 4.075 4.320 -0.085 0.000 0.207 312 K C 2.225 178.877 176.600 0.087 0.000 1.049 312 K CA 1.361 57.728 56.287 0.132 0.000 0.931 312 K CB -0.232 32.317 32.500 0.083 0.000 0.714 312 K HN 0.156 nan 8.250 nan 0.000 0.440 313 R N 0.825 121.359 120.500 0.056 0.000 2.073 313 R HA -0.069 4.220 4.340 -0.085 0.000 0.229 313 R C 2.231 178.573 176.300 0.070 0.000 1.120 313 R CA 1.222 57.297 56.100 -0.042 0.000 0.967 313 R CB -0.172 29.942 30.300 -0.311 0.000 0.862 313 R HN 0.170 nan 8.270 nan 0.000 0.436 314 A N 1.269 124.218 122.820 0.216 0.000 1.902 314 A HA -0.148 4.121 4.320 -0.085 0.000 0.217 314 A C 2.140 179.805 177.584 0.135 0.000 1.181 314 A CA 1.416 53.589 52.037 0.227 0.000 0.623 314 A CB -0.525 18.532 19.000 0.095 0.000 0.818 314 A HN 0.368 nan 8.150 nan 0.000 0.443 315 I N 0.045 120.694 120.570 0.132 0.000 2.208 315 I HA -0.275 3.844 4.170 -0.085 0.000 0.245 315 I C 3.171 179.344 176.117 0.094 0.000 1.097 315 I CA 1.441 62.806 61.300 0.107 0.000 1.363 315 I CB -0.358 37.704 38.000 0.103 0.000 1.051 315 I HN 0.458 nan 8.210 nan 0.000 0.413 316 S N 0.215 115.966 115.700 0.086 0.000 2.423 316 S HA -0.154 4.265 4.470 -0.085 0.000 0.231 316 S C 1.918 176.606 174.600 0.147 0.000 1.014 316 S CA 1.263 59.520 58.200 0.095 0.000 0.965 316 S CB -0.270 62.961 63.200 0.052 0.000 0.785 316 S HN 0.485 nan 8.310 nan 0.000 0.495 317 E N 0.241 120.489 120.200 0.080 0.000 2.481 317 E HA 0.373 4.672 4.350 -0.085 0.000 0.198 317 E C 1.969 178.527 176.600 -0.070 0.000 1.027 317 E CA 0.259 56.648 56.400 -0.017 0.000 0.900 317 E CB 0.205 29.917 29.700 0.020 0.000 0.993 317 E HN 0.552 nan 8.360 nan 0.000 0.482 318 A N 2.205 125.040 122.820 0.025 0.000 1.908 318 A HA -0.232 4.037 4.320 -0.085 0.000 0.218 318 A C 2.072 179.619 177.584 -0.062 0.000 1.181 318 A CA 1.690 53.736 52.037 0.014 0.000 0.627 318 A CB -0.826 18.202 19.000 0.045 0.000 0.818 318 A HN 0.467 nan 8.150 nan 0.000 0.445 319 H N -0.458 118.500 119.070 -0.187 0.000 2.491 319 H HA 0.039 4.544 4.556 -0.085 0.000 0.290 319 H C 1.682 176.964 175.328 -0.077 0.000 1.050 319 H CA 1.346 57.160 56.048 -0.391 0.000 1.309 319 H CB -0.664 28.783 29.762 -0.525 0.000 1.392 319 H HN 0.456 nan 8.280 nan 0.000 0.554 320 L N 0.452 121.332 121.223 -0.572 0.000 2.291 320 L HA -0.094 4.195 4.340 -0.085 0.000 0.214 320 L C 2.443 179.259 176.870 -0.089 0.000 1.120 320 L CA 0.126 54.763 54.840 -0.339 0.000 0.799 320 L CB -0.205 41.652 42.059 -0.337 0.000 0.925 320 L HN 0.180 nan 8.230 nan 0.000 0.446 321 I N -0.241 120.307 120.570 -0.037 0.000 2.286 321 I HA -0.167 3.951 4.170 -0.085 0.000 0.248 321 I C 0.928 177.087 176.117 0.071 0.000 1.115 321 I CA 1.470 62.791 61.300 0.035 0.000 1.392 321 I CB -0.486 37.573 38.000 0.098 0.000 1.065 321 I HN 0.202 nan 8.210 nan 0.000 0.418 322 K N 0.455 120.935 120.400 0.134 0.000 2.895 322 K HA 0.263 4.532 4.320 -0.085 0.000 0.191 322 K C -2.100 174.681 176.600 0.301 0.000 1.117 322 K CA -1.176 55.217 56.287 0.177 0.000 0.988 322 K CB 1.731 34.339 32.500 0.180 0.000 1.181 322 K HN -0.071 nan 8.250 nan 0.000 0.598 323 P HA -0.029 nan 4.420 nan 0.000 0.233 323 P C 0.868 178.312 177.300 0.241 0.000 1.167 323 P CA 0.536 63.818 63.100 0.303 0.000 0.770 323 P CB 0.373 32.187 31.700 0.189 0.000 0.837 324 A N -1.027 121.880 122.820 0.145 0.000 2.238 324 A HA 0.088 4.357 4.320 -0.085 0.000 0.210 324 A C 1.406 179.006 177.584 0.027 0.000 1.179 324 A CA 0.069 52.155 52.037 0.081 0.000 0.827 324 A CB -0.394 18.642 19.000 0.060 0.000 0.856 324 A HN 0.072 nan 8.150 nan 0.000 0.488 325 R N -2.303 118.183 120.500 -0.023 0.000 2.652 325 R HA 0.368 4.657 4.340 -0.085 0.000 0.272 325 R C -1.008 175.017 176.300 -0.459 0.000 1.162 325 R CA -0.179 55.835 56.100 -0.143 0.000 1.199 325 R CB 0.272 30.538 30.300 -0.056 0.000 1.166 325 R HN 0.280 nan 8.270 nan 0.000 0.597 326 Y N 0.901 120.948 120.300 -0.422 0.000 2.516 326 Y HA 0.095 4.593 4.550 -0.085 0.000 0.329 326 Y C -0.338 175.652 175.900 0.150 0.000 1.095 326 Y CA -0.378 57.545 58.100 -0.295 0.000 1.213 326 Y CB 0.525 38.900 38.460 -0.141 0.000 1.109 326 Y HN 0.686 nan 8.280 nan 0.000 0.630 327 T N -2.090 112.590 114.554 0.210 0.000 2.810 327 T HA 0.118 4.417 4.350 -0.085 0.000 0.277 327 T C 0.972 175.890 174.700 0.363 0.000 0.973 327 T CA -0.074 62.300 62.100 0.457 0.000 0.949 327 T CB 0.593 69.735 68.868 0.455 0.000 1.075 327 T HN 0.350 nan 8.240 nan 0.000 0.537 328 Y N 0.038 120.376 120.300 0.062 0.000 2.256 328 Y HA 0.065 4.564 4.550 -0.085 0.000 0.288 328 Y C 2.102 177.958 175.900 -0.074 0.000 1.155 328 Y CA 1.227 59.214 58.100 -0.188 0.000 1.203 328 Y CB -0.524 37.869 38.460 -0.111 0.000 0.980 328 Y HN 0.431 nan 8.280 nan 0.000 0.530 329 L N -0.753 120.558 121.223 0.147 0.000 2.627 329 L HA -0.059 4.230 4.340 -0.085 0.000 0.232 329 L C 0.649 177.456 176.870 -0.104 0.000 1.150 329 L CA 0.409 55.266 54.840 0.028 0.000 0.917 329 L CB -0.401 41.679 42.059 0.035 0.000 1.104 329 L HN 0.264 nan 8.230 nan 0.000 0.445 330 H N -1.593 117.412 119.070 -0.108 0.000 2.551 330 H HA 0.199 4.704 4.556 -0.086 0.000 0.271 330 H C -0.145 175.030 175.328 -0.255 0.000 0.984 330 H CA 0.003 55.937 56.048 -0.190 0.000 1.164 330 H CB 0.527 30.122 29.762 -0.279 0.000 1.437 330 H HN -0.055 nan 8.280 nan 0.000 0.550 331 V N 0.934 120.773 119.914 -0.124 0.000 2.409 331 V HA 0.060 4.129 4.120 -0.085 0.000 0.291 331 V C 1.099 177.154 176.094 -0.064 0.000 1.020 331 V CA -0.594 61.661 62.300 -0.076 0.000 0.848 331 V CB 1.968 33.752 31.823 -0.066 0.000 0.990 331 V HN 0.173 nan 8.190 nan 0.000 0.430 332 E N 4.481 124.649 120.200 -0.053 0.000 2.097 332 E HA -0.236 4.062 4.350 -0.085 0.000 0.196 332 E C 1.975 178.562 176.600 -0.022 0.000 1.000 332 E CA 2.057 58.429 56.400 -0.047 0.000 0.804 332 E CB -0.060 29.619 29.700 -0.033 0.000 0.740 332 E HN 0.662 nan 8.360 nan 0.000 0.454 333 K N -0.198 120.196 120.400 -0.011 0.000 2.063 333 K HA -0.168 4.101 4.320 -0.085 0.000 0.208 333 K C 1.588 178.190 176.600 0.003 0.000 1.048 333 K CA 1.572 57.859 56.287 -0.000 0.000 0.928 333 K CB -0.149 32.355 32.500 0.005 0.000 0.713 333 K HN 0.125 nan 8.250 nan 0.000 0.442 334 N N 0.570 119.269 118.700 -0.002 0.000 2.309 334 N HA -0.109 4.580 4.740 -0.085 0.000 0.182 334 N C 1.767 177.291 175.510 0.024 0.000 1.018 334 N CA 0.903 53.972 53.050 0.031 0.000 0.876 334 N CB -0.524 37.994 38.487 0.053 0.000 0.972 334 N HN 0.269 nan 8.380 nan 0.000 0.434 335 C N 1.109 120.412 119.300 0.006 0.000 2.457 335 C HA 0.048 4.456 4.460 -0.085 0.000 0.278 335 C C 2.422 177.418 174.990 0.010 0.000 1.309 335 C CA 0.261 59.285 59.018 0.009 0.000 1.735 335 C CB -0.434 27.305 27.740 -0.001 0.000 1.992 335 C HN 0.409 nan 8.230 nan 0.000 0.493 336 E N 0.674 120.877 120.200 0.006 0.000 2.107 336 E HA -0.108 4.191 4.350 -0.085 0.000 0.191 336 E C 2.205 178.807 176.600 0.004 0.000 0.982 336 E CA 1.348 57.752 56.400 0.006 0.000 0.809 336 E CB -0.794 28.909 29.700 0.004 0.000 0.756 336 E HN 0.583 nan 8.360 nan 0.000 0.459 337 T N 1.382 115.939 114.554 0.005 0.000 2.746 337 T HA -0.105 4.194 4.350 -0.085 0.000 0.267 337 T C 1.958 176.649 174.700 -0.016 0.000 1.039 337 T CA 1.494 63.593 62.100 -0.002 0.000 1.142 337 T CB -0.202 68.672 68.868 0.009 0.000 0.866 337 T HN 0.265 nan 8.240 nan 0.000 0.444 338 A N 1.766 124.579 122.820 -0.012 0.000 1.902 338 A HA -0.120 4.149 4.320 -0.085 0.000 0.217 338 A C 2.261 179.840 177.584 -0.009 0.000 1.181 338 A CA 1.504 53.527 52.037 -0.024 0.000 0.623 338 A CB -0.398 18.598 19.000 -0.007 0.000 0.818 338 A HN 0.447 nan 8.150 nan 0.000 0.443 339 K N -0.718 119.687 120.400 0.008 0.000 2.155 339 K HA -0.049 4.220 4.320 -0.085 0.000 0.203 339 K C 2.295 178.898 176.600 0.005 0.000 1.052 339 K CA 1.277 57.575 56.287 0.018 0.000 0.948 339 K CB -0.188 32.327 32.500 0.024 0.000 0.728 339 K HN 0.615 nan 8.250 nan 0.000 0.448 340 E N 1.520 121.717 120.200 -0.005 0.000 2.204 340 E HA -0.105 4.193 4.350 -0.085 0.000 0.194 340 E C 1.750 178.337 176.600 -0.022 0.000 0.989 340 E CA 0.924 57.318 56.400 -0.010 0.000 0.824 340 E CB -0.551 29.143 29.700 -0.010 0.000 0.756 340 E HN 0.163 nan 8.360 nan 0.000 0.477 341 I N 0.584 121.133 120.570 -0.035 0.000 2.252 341 I HA -0.169 3.950 4.170 -0.085 0.000 0.245 341 I C 2.537 178.625 176.117 -0.048 0.000 1.102 341 I CA 0.981 62.246 61.300 -0.059 0.000 1.385 341 I CB -0.539 37.401 38.000 -0.100 0.000 1.064 341 I HN 0.211 nan 8.210 nan 0.000 0.414 342 V N 0.892 120.785 119.914 -0.034 0.000 2.626 342 V HA -0.226 3.843 4.120 -0.085 0.000 0.252 342 V C 1.822 177.907 176.094 -0.014 0.000 1.067 342 V CA 1.621 63.906 62.300 -0.026 0.000 1.081 342 V CB -0.622 31.206 31.823 0.007 0.000 0.686 342 V HN 0.352 nan 8.190 nan 0.000 0.468 343 D N -0.979 119.416 120.400 -0.009 0.000 2.305 343 D HA -0.009 4.579 4.640 -0.085 0.000 0.206 343 D C 2.053 178.346 176.300 -0.013 0.000 0.974 343 D CA 1.040 55.036 54.000 -0.006 0.000 0.871 343 D CB 0.490 41.289 40.800 -0.001 0.000 0.947 343 D HN 0.400 nan 8.370 nan 0.000 0.516 344 T N -0.308 114.235 114.554 -0.018 0.000 3.151 344 T HA -0.021 4.278 4.350 -0.085 0.000 0.239 344 T C 0.340 175.027 174.700 -0.022 0.000 0.979 344 T CA -0.295 61.794 62.100 -0.020 0.000 1.194 344 T CB 0.194 69.050 68.868 -0.021 0.000 0.982 344 T HN -0.005 nan 8.240 nan 0.000 0.428 345 D N 1.722 122.108 120.400 -0.023 0.000 2.703 345 D HA -0.092 4.497 4.640 -0.085 0.000 0.225 345 D C 1.155 177.444 176.300 -0.019 0.000 1.119 345 D CA 0.486 54.480 54.000 -0.011 0.000 0.845 345 D CB 0.682 41.492 40.800 0.017 0.000 1.182 345 D HN 0.345 nan 8.370 nan 0.000 0.493 346 E N 2.417 122.602 120.200 -0.024 0.000 2.046 346 E HA -0.150 4.149 4.350 -0.085 0.000 0.190 346 E C 1.919 178.458 176.600 -0.102 0.000 0.982 346 E CA 0.857 57.225 56.400 -0.053 0.000 0.800 346 E CB 0.010 29.681 29.700 -0.048 0.000 0.756 346 E HN 0.697 nan 8.360 nan 0.000 0.449 347 I N 0.860 121.340 120.570 -0.150 0.000 2.179 347 I HA -0.299 3.820 4.170 -0.085 0.000 0.242 347 I C 2.342 178.291 176.117 -0.281 0.000 1.088 347 I CA 0.986 62.082 61.300 -0.341 0.000 1.357 347 I CB -0.177 37.391 38.000 -0.720 0.000 1.051 347 I HN 0.219 nan 8.210 nan 0.000 0.409 348 L N 0.155 121.288 121.223 -0.151 0.000 2.083 348 L HA -0.214 4.075 4.340 -0.085 0.000 0.209 348 L C 2.733 179.546 176.870 -0.095 0.000 1.083 348 L CA 1.261 56.034 54.840 -0.112 0.000 0.752 348 L CB -0.588 41.444 42.059 -0.046 0.000 0.899 348 L HN 0.257 nan 8.230 nan 0.000 0.433 349 R N 0.417 120.871 120.500 -0.077 0.000 2.120 349 R HA -0.203 4.086 4.340 -0.085 0.000 0.234 349 R C 2.189 178.449 176.300 -0.067 0.000 1.123 349 R CA 1.659 57.724 56.100 -0.058 0.000 0.975 349 R CB -0.223 30.048 30.300 -0.047 0.000 0.866 349 R HN 0.373 nan 8.270 nan 0.000 0.446 350 N N 1.351 119.994 118.700 -0.095 0.000 2.148 350 N HA -0.122 4.566 4.740 -0.085 0.000 0.186 350 N C 1.483 176.936 175.510 -0.095 0.000 1.031 350 N CA 1.488 54.481 53.050 -0.096 0.000 0.848 350 N CB 0.031 38.447 38.487 -0.118 0.000 1.005 350 N HN 0.481 nan 8.380 nan 0.000 0.427 351 I N -0.895 119.603 120.570 -0.120 0.000 3.864 351 I HA 0.351 4.470 4.170 -0.085 0.000 0.326 351 I C -0.546 175.527 176.117 -0.074 0.000 1.444 351 I CA -0.161 61.078 61.300 -0.101 0.000 1.195 351 I CB -0.119 37.819 38.000 -0.105 0.000 1.124 351 I HN -0.047 nan 8.210 nan 0.000 0.407 352 L N 0.000 121.189 121.223 -0.056 0.000 2.949 352 L HA 0.000 4.289 4.340 -0.085 0.000 0.249 352 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 352 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502