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 3dyh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPMQMFMQVY DEIQMFLLEE LELKFDMDPN RVRYLRKMMD TTCLGGKYNR DATA SEQUENCE GLTVIDVAES LLSLXXXXXX XXXDGARRKR VLHDACVCGW MIEFLQAHYL DATA SEQUENCE VEDDIMDNSV TRRGKPCWYR HPDVTVQCAI NDGLLLKSWT HMMAMHFFAD DATA SEQUENCE RPFLQDLLCR FNRVDYTTAV GQLYDVTSMF DSNKLDPDVS QPTTTDFAEF DATA SEQUENCE TLSNYKRIVK YKTAYYTYLL PLVMGLIVSE ALPTVDMGVT EELAMLMGEY DATA SEQUENCE FQVQDDVMDC FTPPERLGKV GTDIQDAKCS WLAVTFLAKA SSAQVAEFKA DATA SEQUENCE NYGSGDSEKV ATVRRLYEEA DLQGDYVAYE AAVAEQVKEL IEKLRLCSPG DATA SEQUENCE FAASVETLWG KTYKRQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 P HA -0.026 nan 4.420 nan 0.000 0.217 2 P C 1.619 178.938 177.300 0.032 0.000 1.150 2 P CA 1.502 64.603 63.100 0.001 0.000 0.832 2 P CB -0.298 31.370 31.700 -0.054 0.000 0.787 3 M N -0.374 119.251 119.600 0.041 0.000 2.117 3 M HA -0.188 4.285 4.480 -0.012 0.000 0.262 3 M C 2.194 178.581 176.300 0.145 0.000 1.065 3 M CA 1.792 57.151 55.300 0.098 0.000 1.114 3 M CB -1.100 31.555 32.600 0.091 0.000 1.361 3 M HN -0.138 nan 8.290 nan 0.000 0.408 4 Q N -0.348 119.516 119.800 0.107 0.000 2.050 4 Q HA -0.214 4.119 4.340 -0.012 0.000 0.202 4 Q C 2.157 178.229 176.000 0.119 0.000 0.980 4 Q CA 2.295 58.158 55.803 0.101 0.000 0.840 4 Q CB -0.283 28.499 28.738 0.074 0.000 0.898 4 Q HN 0.782 nan 8.270 nan 0.000 0.424 5 M N -1.453 118.222 119.600 0.126 0.000 2.200 5 M HA -0.081 4.392 4.480 -0.012 0.000 0.265 5 M C 1.754 178.173 176.300 0.200 0.000 1.066 5 M CA 1.358 56.739 55.300 0.135 0.000 1.127 5 M CB -0.506 32.163 32.600 0.114 0.000 1.379 5 M HN 0.137 nan 8.290 nan 0.000 0.420 6 F N 2.004 121.982 119.950 0.048 0.000 2.154 6 F HA -0.172 4.348 4.527 -0.012 0.000 0.301 6 F C 2.030 178.028 175.800 0.331 0.000 1.087 6 F CA 1.676 59.736 58.000 0.100 0.000 1.274 6 F CB -0.229 38.709 39.000 -0.103 0.000 1.009 6 F HN 0.161 nan 8.300 nan 0.000 0.485 7 M N -0.571 119.159 119.600 0.217 0.000 2.419 7 M HA -0.090 4.383 4.480 -0.012 0.000 0.264 7 M C 1.978 178.322 176.300 0.074 0.000 1.082 7 M CA 1.066 56.436 55.300 0.117 0.000 1.119 7 M CB -1.267 31.386 32.600 0.087 0.000 1.398 7 M HN 0.276 nan 8.290 nan 0.000 0.453 8 Q N -0.429 119.419 119.800 0.081 0.000 2.123 8 Q HA -0.070 4.263 4.340 -0.012 0.000 0.199 8 Q C 2.148 178.148 176.000 -0.001 0.000 0.966 8 Q CA 1.149 56.981 55.803 0.048 0.000 0.845 8 Q CB 0.034 28.814 28.738 0.070 0.000 0.907 8 Q HN 0.313 nan 8.270 nan 0.000 0.439 9 V N -0.083 119.823 119.914 -0.014 0.000 2.591 9 V HA -0.221 3.892 4.120 -0.012 0.000 0.249 9 V C 1.762 177.648 176.094 -0.346 0.000 1.053 9 V CA 1.316 63.526 62.300 -0.150 0.000 1.068 9 V CB -0.601 31.105 31.823 -0.194 0.000 0.689 9 V HN 0.365 nan 8.190 nan 0.000 0.462 10 Y N 2.050 121.990 120.300 -0.600 0.000 2.081 10 Y HA -0.298 4.245 4.550 -0.012 0.000 0.280 10 Y C 2.416 177.975 175.900 -0.568 0.000 1.163 10 Y CA 2.237 59.709 58.100 -1.047 0.000 1.135 10 Y CB -0.349 37.392 38.460 -1.198 0.000 0.970 10 Y HN 0.358 nan 8.280 nan 0.000 0.498 11 D N 0.015 120.251 120.400 -0.274 0.000 2.149 11 D HA -0.224 4.409 4.640 -0.012 0.000 0.198 11 D C 2.017 178.178 176.300 -0.231 0.000 0.990 11 D CA 1.633 55.493 54.000 -0.233 0.000 0.839 11 D CB -0.475 40.282 40.800 -0.071 0.000 0.948 11 D HN 0.629 nan 8.370 nan 0.000 0.460 12 E N 0.542 120.646 120.200 -0.161 0.000 2.051 12 E HA -0.149 4.193 4.350 -0.012 0.000 0.192 12 E C 2.342 178.937 176.600 -0.010 0.000 0.991 12 E CA 0.631 57.011 56.400 -0.033 0.000 0.799 12 E CB -0.049 29.685 29.700 0.058 0.000 0.748 12 E HN 0.229 nan 8.360 nan 0.000 0.449 13 I N 0.794 121.238 120.570 -0.210 0.000 2.179 13 I HA -0.291 3.872 4.170 -0.012 0.000 0.242 13 I C 2.862 178.772 176.117 -0.344 0.000 1.088 13 I CA 1.310 62.484 61.300 -0.209 0.000 1.357 13 I CB -0.355 37.321 38.000 -0.541 0.000 1.051 13 I HN 0.268 nan 8.210 nan 0.000 0.409 14 Q N 0.950 120.395 119.800 -0.591 0.000 2.061 14 Q HA -0.281 4.052 4.340 -0.012 0.000 0.204 14 Q C 2.399 178.166 176.000 -0.389 0.000 0.984 14 Q CA 2.055 57.499 55.803 -0.598 0.000 0.846 14 Q CB -0.133 28.185 28.738 -0.700 0.000 0.902 14 Q HN 0.453 nan 8.270 nan 0.000 0.421 15 M N -0.250 119.193 119.600 -0.262 0.000 2.108 15 M HA -0.184 4.289 4.480 -0.012 0.000 0.261 15 M C 1.924 178.124 176.300 -0.167 0.000 1.066 15 M CA 1.716 56.913 55.300 -0.171 0.000 1.107 15 M CB -0.240 32.305 32.600 -0.091 0.000 1.356 15 M HN 0.411 nan 8.290 nan 0.000 0.406 16 F N 1.014 120.820 119.950 -0.241 0.000 2.095 16 F HA -0.214 4.306 4.527 -0.012 0.000 0.298 16 F C 1.586 177.187 175.800 -0.332 0.000 1.104 16 F CA 1.820 59.629 58.000 -0.317 0.000 1.232 16 F CB -0.528 38.207 39.000 -0.442 0.000 0.987 16 F HN 0.115 nan 8.300 nan 0.000 0.475 17 L N -0.142 120.646 121.223 -0.725 0.000 2.027 17 L HA -0.198 4.134 4.340 -0.012 0.000 0.206 17 L C 2.523 179.040 176.870 -0.589 0.000 1.074 17 L CA 1.206 55.544 54.840 -0.837 0.000 0.745 17 L CB -0.771 40.780 42.059 -0.847 0.000 0.898 17 L HN 0.228 nan 8.230 nan 0.000 0.433 18 L N -0.789 120.166 121.223 -0.446 0.000 2.109 18 L HA -0.131 4.202 4.340 -0.012 0.000 0.207 18 L C 2.492 179.233 176.870 -0.216 0.000 1.086 18 L CA 1.023 55.697 54.840 -0.276 0.000 0.760 18 L CB -0.483 41.443 42.059 -0.222 0.000 0.910 18 L HN 0.278 nan 8.230 nan 0.000 0.437 19 E N 0.120 120.172 120.200 -0.247 0.000 2.106 19 E HA -0.260 4.083 4.350 -0.012 0.000 0.192 19 E C 2.019 178.509 176.600 -0.184 0.000 0.984 19 E CA 1.018 57.311 56.400 -0.179 0.000 0.806 19 E CB 0.014 29.623 29.700 -0.153 0.000 0.750 19 E HN 0.448 nan 8.360 nan 0.000 0.458 20 E N 0.918 120.917 120.200 -0.334 0.000 2.077 20 E HA -0.191 4.152 4.350 -0.012 0.000 0.193 20 E C 2.191 178.797 176.600 0.010 0.000 0.989 20 E CA 0.625 56.879 56.400 -0.243 0.000 0.800 20 E CB 0.028 29.402 29.700 -0.543 0.000 0.746 20 E HN 0.207 nan 8.360 nan 0.000 0.452 21 L N 0.510 121.686 121.223 -0.078 0.000 2.042 21 L HA -0.212 4.121 4.340 -0.012 0.000 0.210 21 L C 2.551 179.485 176.870 0.107 0.000 1.076 21 L CA 1.449 56.303 54.840 0.023 0.000 0.749 21 L CB -0.335 41.679 42.059 -0.075 0.000 0.893 21 L HN 0.206 nan 8.230 nan 0.000 0.432 22 E N -0.075 120.141 120.200 0.027 0.000 2.072 22 E HA -0.181 4.162 4.350 -0.012 0.000 0.191 22 E C 2.316 178.937 176.600 0.034 0.000 0.985 22 E CA 0.938 57.354 56.400 0.028 0.000 0.801 22 E CB 0.047 29.744 29.700 -0.005 0.000 0.750 22 E HN 0.406 nan 8.360 nan 0.000 0.452 23 L N 0.002 121.238 121.223 0.021 0.000 2.179 23 L HA -0.070 4.262 4.340 -0.012 0.000 0.208 23 L C 1.998 178.869 176.870 0.002 0.000 1.096 23 L CA 1.052 55.895 54.840 0.005 0.000 0.779 23 L CB 0.098 42.148 42.059 -0.014 0.000 0.922 23 L HN -0.076 nan 8.230 nan 0.000 0.443 24 K N -1.688 118.735 120.400 0.038 0.000 2.402 24 K HA 0.210 4.523 4.320 -0.012 0.000 0.203 24 K C 0.308 176.723 176.600 -0.307 0.000 1.077 24 K CA 0.069 56.292 56.287 -0.107 0.000 1.051 24 K CB 0.773 33.198 32.500 -0.126 0.000 0.907 24 K HN 0.065 nan 8.250 nan 0.000 0.554 25 F N 0.857 120.791 119.950 -0.026 0.000 2.791 25 F HA 0.131 4.651 4.527 -0.012 0.000 0.316 25 F C -0.035 175.760 175.800 -0.008 0.000 1.134 25 F CA -0.547 57.446 58.000 -0.012 0.000 1.222 25 F CB 0.629 39.626 39.000 -0.005 0.000 1.034 25 F HN -0.074 nan 8.300 nan 0.000 0.516 26 D N 1.460 121.919 120.400 0.099 0.000 2.792 26 D HA -0.276 4.357 4.640 -0.012 0.000 0.231 26 D C 0.281 176.625 176.300 0.073 0.000 1.160 26 D CA 0.693 54.729 54.000 0.060 0.000 0.697 26 D CB -0.733 40.087 40.800 0.033 0.000 1.070 26 D HN 0.336 nan 8.370 nan 0.000 0.426 27 M N 0.945 120.602 119.600 0.094 0.000 2.233 27 M HA 0.125 4.597 4.480 -0.012 0.000 0.350 27 M C 0.314 176.643 176.300 0.048 0.000 1.176 27 M CA -0.353 54.991 55.300 0.074 0.000 1.150 27 M CB 0.603 33.249 32.600 0.077 0.000 1.530 27 M HN 0.107 nan 8.290 nan 0.000 0.459 28 D N 4.395 124.820 120.400 0.042 0.000 2.312 28 D HA 0.226 4.859 4.640 -0.012 0.000 0.248 28 D C -2.397 173.925 176.300 0.036 0.000 1.086 28 D CA -1.595 52.425 54.000 0.033 0.000 0.948 28 D CB 0.460 41.278 40.800 0.028 0.000 1.162 28 D HN 0.323 nan 8.370 nan 0.000 0.446 29 P HA -0.157 nan 4.420 nan 0.000 0.216 29 P C 1.046 178.375 177.300 0.047 0.000 1.150 29 P CA 1.094 64.213 63.100 0.031 0.000 0.843 29 P CB 0.198 31.912 31.700 0.024 0.000 0.787 30 N N -0.624 118.105 118.700 0.049 0.000 2.084 30 N HA -0.109 4.624 4.740 -0.012 0.000 0.190 30 N C 1.776 177.346 175.510 0.101 0.000 1.030 30 N CA 1.199 54.288 53.050 0.064 0.000 0.849 30 N CB -0.552 37.962 38.487 0.045 0.000 1.012 30 N HN 0.180 nan 8.380 nan 0.000 0.423 31 R N 0.454 121.007 120.500 0.088 0.000 2.115 31 R HA 0.025 4.357 4.340 -0.012 0.000 0.230 31 R C 2.197 178.599 176.300 0.169 0.000 1.111 31 R CA 0.510 56.687 56.100 0.129 0.000 0.976 31 R CB -0.280 30.066 30.300 0.077 0.000 0.870 31 R HN 0.020 nan 8.270 nan 0.000 0.445 32 V N 0.994 120.972 119.914 0.106 0.000 2.287 32 V HA -0.298 3.815 4.120 -0.012 0.000 0.248 32 V C 2.465 178.612 176.094 0.088 0.000 1.053 32 V CA 1.883 64.230 62.300 0.079 0.000 1.027 32 V CB -0.535 31.306 31.823 0.030 0.000 0.646 32 V HN 0.322 nan 8.190 nan 0.000 0.447 33 R N -1.228 119.329 120.500 0.096 0.000 2.091 33 R HA -0.238 4.095 4.340 -0.012 0.000 0.238 33 R C 2.369 178.752 176.300 0.137 0.000 1.136 33 R CA 2.274 58.430 56.100 0.094 0.000 0.959 33 R CB -0.468 29.887 30.300 0.092 0.000 0.856 33 R HN 0.652 nan 8.270 nan 0.000 0.437 34 Y N 0.989 121.338 120.300 0.083 0.000 2.145 34 Y HA -0.202 4.341 4.550 -0.012 0.000 0.286 34 Y C 1.943 177.928 175.900 0.143 0.000 1.145 34 Y CA 1.763 59.939 58.100 0.127 0.000 1.148 34 Y CB -0.254 38.281 38.460 0.126 0.000 0.981 34 Y HN 0.030 nan 8.280 nan 0.000 0.507 35 L N 0.201 121.551 121.223 0.211 0.000 2.083 35 L HA -0.241 4.092 4.340 -0.012 0.000 0.209 35 L C 2.764 179.656 176.870 0.036 0.000 1.083 35 L CA 1.704 56.638 54.840 0.157 0.000 0.752 35 L CB -0.577 41.661 42.059 0.300 0.000 0.899 35 L HN 0.245 nan 8.230 nan 0.000 0.433 36 R N 0.714 121.209 120.500 -0.009 0.000 2.073 36 R HA -0.185 4.148 4.340 -0.012 0.000 0.234 36 R C 2.293 178.548 176.300 -0.075 0.000 1.134 36 R CA 1.513 57.574 56.100 -0.065 0.000 0.952 36 R CB -0.005 30.267 30.300 -0.046 0.000 0.850 36 R HN 0.261 nan 8.270 nan 0.000 0.433 37 K N 0.110 120.469 120.400 -0.067 0.000 2.026 37 K HA -0.160 4.153 4.320 -0.012 0.000 0.208 37 K C 2.226 178.700 176.600 -0.210 0.000 1.048 37 K CA 1.637 57.883 56.287 -0.070 0.000 0.929 37 K CB -0.220 32.282 32.500 0.002 0.000 0.713 37 K HN 0.196 nan 8.250 nan 0.000 0.439 38 M N 1.110 120.470 119.600 -0.400 0.000 2.073 38 M HA -0.247 4.226 4.480 -0.012 0.000 0.258 38 M C 2.220 178.161 176.300 -0.598 0.000 1.070 38 M CA 1.754 56.522 55.300 -0.886 0.000 1.103 38 M CB -0.391 31.738 32.600 -0.786 0.000 1.321 38 M HN 0.289 nan 8.290 nan 0.000 0.405 39 M N 0.071 119.525 119.600 -0.244 0.000 2.080 39 M HA -0.275 4.198 4.480 -0.012 0.000 0.260 39 M C 1.270 177.478 176.300 -0.153 0.000 1.068 39 M CA 2.278 57.486 55.300 -0.153 0.000 1.109 39 M CB -0.494 32.014 32.600 -0.153 0.000 1.342 39 M HN 0.203 nan 8.290 nan 0.000 0.405 40 D N -0.076 120.272 120.400 -0.086 0.000 2.084 40 D HA -0.140 4.493 4.640 -0.012 0.000 0.194 40 D C 1.905 178.154 176.300 -0.085 0.000 0.990 40 D CA 2.147 56.126 54.000 -0.035 0.000 0.826 40 D CB -0.727 40.072 40.800 -0.003 0.000 0.971 40 D HN 0.392 nan 8.370 nan 0.000 0.453 41 T N 0.010 114.485 114.554 -0.133 0.000 2.746 41 T HA -0.144 4.199 4.350 -0.012 0.000 0.267 41 T C 2.095 176.732 174.700 -0.104 0.000 1.039 41 T CA 2.263 64.316 62.100 -0.079 0.000 1.142 41 T CB -0.559 68.280 68.868 -0.049 0.000 0.866 41 T HN 0.365 nan 8.240 nan 0.000 0.444 42 T N -0.815 113.582 114.554 -0.261 0.000 2.978 42 T HA -0.015 4.328 4.350 -0.012 0.000 0.262 42 T C 2.149 176.783 174.700 -0.110 0.000 1.063 42 T CA 0.801 62.777 62.100 -0.206 0.000 1.140 42 T CB -0.802 67.850 68.868 -0.361 0.000 0.886 42 T HN 0.445 nan 8.240 nan 0.000 0.470 43 C N 0.783 120.002 119.300 -0.135 0.000 2.735 43 C HA 0.553 5.006 4.460 -0.012 0.000 0.271 43 C C 0.855 175.952 174.990 0.178 0.000 1.281 43 C CA -0.776 58.223 59.018 -0.031 0.000 1.719 43 C CB -0.926 26.661 27.740 -0.254 0.000 2.024 43 C HN 0.490 nan 8.230 nan 0.000 0.566 44 L N 0.004 121.273 121.223 0.076 0.000 2.322 44 L HA 0.707 5.040 4.340 -0.012 0.000 0.269 44 L C 1.114 178.031 176.870 0.079 0.000 1.012 44 L CA 0.414 55.355 54.840 0.168 0.000 0.815 44 L CB 1.144 43.204 42.059 0.002 0.000 1.295 44 L HN 0.297 nan 8.230 nan 0.000 0.438 45 G N 0.551 109.377 108.800 0.042 0.000 2.201 45 G HA2 -0.165 3.788 3.960 -0.012 0.000 0.212 45 G HA3 -0.165 3.788 3.960 -0.012 0.000 0.212 45 G C 0.340 175.136 174.900 -0.173 0.000 0.994 45 G CA -0.246 44.830 45.100 -0.042 0.000 0.644 45 G HN 1.024 nan 8.290 nan 0.000 0.508 46 G N -0.483 108.094 108.800 -0.371 0.000 2.525 46 G HA2 0.541 4.493 3.960 -0.012 0.000 0.287 46 G HA3 0.541 4.493 3.960 -0.012 0.000 0.287 46 G C 0.790 175.295 174.900 -0.659 0.000 1.350 46 G CA 0.296 45.153 45.100 -0.405 0.000 1.039 46 G HN 0.250 nan 8.290 nan 0.000 0.513 47 K N -1.532 118.631 120.400 -0.395 0.000 2.296 47 K HA 0.068 4.380 4.320 -0.012 0.000 0.200 47 K C -0.100 176.375 176.600 -0.208 0.000 1.048 47 K CA 0.224 56.358 56.287 -0.255 0.000 0.966 47 K CB -0.145 32.301 32.500 -0.090 0.000 0.754 47 K HN 0.448 nan 8.250 nan 0.000 0.466 48 Y N -0.558 119.736 120.300 -0.010 0.000 3.825 48 Y HA -0.323 4.220 4.550 -0.011 0.000 0.221 48 Y C 0.680 176.468 175.900 -0.187 0.000 1.195 48 Y CA 0.174 58.223 58.100 -0.086 0.000 1.699 48 Y CB -2.974 35.433 38.460 -0.088 0.000 1.531 48 Y HN 0.185 nan 8.280 nan 0.000 0.640 49 N N 0.402 119.073 118.700 -0.049 0.000 2.149 49 N HA -0.143 4.590 4.740 -0.012 0.000 0.188 49 N C 1.910 177.309 175.510 -0.186 0.000 1.019 49 N CA 1.771 54.751 53.050 -0.116 0.000 0.857 49 N CB -0.210 38.215 38.487 -0.104 0.000 0.997 49 N HN 0.622 nan 8.380 nan 0.000 0.426 50 R N 0.068 120.463 120.500 -0.175 0.000 2.070 50 R HA -0.040 4.293 4.340 -0.012 0.000 0.233 50 R C 2.406 178.608 176.300 -0.163 0.000 1.137 50 R CA 1.478 57.471 56.100 -0.179 0.000 0.945 50 R CB -0.764 29.479 30.300 -0.095 0.000 0.845 50 R HN 0.255 nan 8.270 nan 0.000 0.430 51 G N 1.010 109.700 108.800 -0.184 0.000 2.459 51 G HA2 -0.241 3.712 3.960 -0.012 0.000 0.217 51 G HA3 -0.241 3.712 3.960 -0.012 0.000 0.217 51 G C 1.435 175.933 174.900 -0.669 0.000 1.183 51 G CA 0.573 45.435 45.100 -0.396 0.000 0.776 51 G HN 0.132 nan 8.290 nan 0.000 0.552 52 L N 0.477 121.292 121.223 -0.681 0.000 2.131 52 L HA -0.089 4.244 4.340 -0.012 0.000 0.210 52 L C 3.174 179.859 176.870 -0.308 0.000 1.092 52 L CA 1.339 55.845 54.840 -0.556 0.000 0.759 52 L CB -0.698 41.133 42.059 -0.381 0.000 0.903 52 L HN 0.197 nan 8.230 nan 0.000 0.435 53 T N -0.308 114.106 114.554 -0.232 0.000 2.684 53 T HA -0.182 4.160 4.350 -0.012 0.000 0.267 53 T C 2.028 176.661 174.700 -0.111 0.000 1.036 53 T CA 1.584 63.596 62.100 -0.146 0.000 1.148 53 T CB -0.266 68.518 68.868 -0.139 0.000 0.863 53 T HN 0.081 nan 8.240 nan 0.000 0.436 54 V N 1.703 121.543 119.914 -0.123 0.000 2.252 54 V HA -0.227 3.886 4.120 -0.012 0.000 0.249 54 V C 2.396 178.445 176.094 -0.076 0.000 1.056 54 V CA 1.822 64.076 62.300 -0.076 0.000 1.022 54 V CB -0.810 30.976 31.823 -0.062 0.000 0.641 54 V HN 0.500 nan 8.190 nan 0.000 0.445 55 I N 0.384 120.879 120.570 -0.126 0.000 2.151 55 I HA -0.309 3.854 4.170 -0.012 0.000 0.243 55 I C 2.381 178.462 176.117 -0.060 0.000 1.080 55 I CA 2.379 63.623 61.300 -0.092 0.000 1.339 55 I CB -0.565 37.349 38.000 -0.143 0.000 1.039 55 I HN 0.387 nan 8.210 nan 0.000 0.409 56 D N 0.501 120.856 120.400 -0.075 0.000 2.117 56 D HA -0.139 4.494 4.640 -0.012 0.000 0.197 56 D C 2.167 178.464 176.300 -0.005 0.000 0.987 56 D CA 1.025 55.000 54.000 -0.042 0.000 0.829 56 D CB 0.150 40.917 40.800 -0.054 0.000 0.961 56 D HN 0.058 nan 8.370 nan 0.000 0.460 57 V N 0.750 120.671 119.914 0.012 0.000 2.295 57 V HA -0.244 3.869 4.120 -0.012 0.000 0.246 57 V C 2.551 178.681 176.094 0.059 0.000 1.049 57 V CA 1.806 64.156 62.300 0.083 0.000 1.024 57 V CB -1.001 30.909 31.823 0.144 0.000 0.648 57 V HN 0.336 nan 8.190 nan 0.000 0.447 58 A N -0.549 122.281 122.820 0.016 0.000 1.873 58 A HA -0.319 3.994 4.320 -0.012 0.000 0.218 58 A C 2.309 179.901 177.584 0.014 0.000 1.193 58 A CA 2.241 54.279 52.037 0.002 0.000 0.629 58 A CB -0.645 18.349 19.000 -0.009 0.000 0.826 58 A HN 0.599 nan 8.150 nan 0.000 0.447 59 E N -0.238 119.970 120.200 0.013 0.000 2.153 59 E HA -0.131 4.212 4.350 -0.012 0.000 0.194 59 E C 2.001 178.614 176.600 0.022 0.000 0.988 59 E CA 1.172 57.581 56.400 0.016 0.000 0.811 59 E CB -0.068 29.637 29.700 0.009 0.000 0.746 59 E HN 0.574 nan 8.360 nan 0.000 0.466 60 S N 0.133 115.852 115.700 0.031 0.000 2.474 60 S HA -0.032 4.431 4.470 -0.012 0.000 0.235 60 S C 1.522 176.152 174.600 0.050 0.000 0.997 60 S CA 0.556 58.782 58.200 0.043 0.000 0.949 60 S CB 0.091 63.326 63.200 0.059 0.000 0.766 60 S HN 0.259 nan 8.310 nan 0.000 0.517 61 L N 0.628 121.876 121.223 0.042 0.000 2.766 61 L HA 0.251 4.583 4.340 -0.012 0.000 0.242 61 L C 0.625 177.502 176.870 0.012 0.000 1.136 61 L CA -0.014 54.842 54.840 0.028 0.000 0.933 61 L CB -0.023 42.043 42.059 0.013 0.000 1.241 61 L HN 0.237 nan 8.230 nan 0.000 0.522 62 L N -1.859 119.372 121.223 0.015 0.000 2.633 62 L HA 0.036 4.368 4.340 -0.012 0.000 0.235 62 L C 2.014 178.891 176.870 0.011 0.000 1.163 62 L CA 0.916 55.763 54.840 0.013 0.000 0.859 62 L CB -1.197 40.873 42.059 0.018 0.000 0.973 62 L HN 0.210 nan 8.230 nan 0.000 0.451 63 S N -1.259 114.448 115.700 0.010 0.000 2.694 63 S HA 0.257 4.720 4.470 -0.012 0.000 0.225 63 S C 0.797 175.400 174.600 0.004 0.000 1.012 63 S CA -0.288 57.917 58.200 0.008 0.000 0.896 63 S CB -0.455 62.751 63.200 0.010 0.000 0.838 63 S HN 0.233 nan 8.310 nan 0.000 0.604 75 G N 0.136 108.946 108.800 0.017 0.000 3.827 75 G HA2 0.245 4.197 3.960 -0.012 0.000 0.218 75 G HA3 0.245 4.197 3.960 -0.012 0.000 0.218 75 G C 1.170 176.084 174.900 0.022 0.000 0.892 75 G CA 0.683 45.794 45.100 0.020 0.000 0.857 75 G HN 0.768 nan 8.290 nan 0.000 0.508 76 A N 0.678 123.509 122.820 0.019 0.000 2.016 76 A HA 0.266 4.579 4.320 -0.012 0.000 0.217 76 A C 2.034 179.634 177.584 0.026 0.000 1.162 76 A CA 1.937 53.985 52.037 0.019 0.000 0.662 76 A CB -0.335 18.671 19.000 0.011 0.000 0.812 76 A HN 0.291 nan 8.150 nan 0.000 0.450 77 R N -0.374 120.143 120.500 0.027 0.000 2.092 77 R HA -0.067 4.266 4.340 -0.012 0.000 0.231 77 R C 2.400 178.727 176.300 0.045 0.000 1.119 77 R CA 1.312 57.432 56.100 0.035 0.000 0.970 77 R CB -0.263 30.054 30.300 0.028 0.000 0.864 77 R HN 0.525 nan 8.270 nan 0.000 0.440 78 R N 0.849 121.372 120.500 0.040 0.000 2.075 78 R HA -0.164 4.169 4.340 -0.012 0.000 0.232 78 R C 2.227 178.563 176.300 0.060 0.000 1.126 78 R CA 1.882 58.009 56.100 0.044 0.000 0.963 78 R CB -0.109 30.213 30.300 0.036 0.000 0.858 78 R HN 0.069 nan 8.270 nan 0.000 0.435 79 K N 0.277 120.711 120.400 0.058 0.000 2.057 79 K HA -0.169 4.144 4.320 -0.012 0.000 0.207 79 K C 2.319 178.981 176.600 0.102 0.000 1.049 79 K CA 1.280 57.611 56.287 0.073 0.000 0.931 79 K CB -0.119 32.410 32.500 0.050 0.000 0.714 79 K HN 0.003 nan 8.250 nan 0.000 0.440 80 R N 0.580 121.132 120.500 0.086 0.000 2.062 80 R HA -0.055 4.278 4.340 -0.012 0.000 0.229 80 R C 1.995 178.394 176.300 0.165 0.000 1.128 80 R CA 1.390 57.558 56.100 0.113 0.000 0.960 80 R CB -0.410 29.935 30.300 0.076 0.000 0.855 80 R HN 0.138 nan 8.270 nan 0.000 0.432 81 V N 1.835 121.823 119.914 0.123 0.000 2.343 81 V HA -0.231 3.882 4.120 -0.012 0.000 0.247 81 V C 2.503 178.663 176.094 0.111 0.000 1.051 81 V CA 1.528 63.895 62.300 0.110 0.000 1.036 81 V CB -0.375 31.488 31.823 0.066 0.000 0.654 81 V HN 0.291 nan 8.190 nan 0.000 0.451 82 L N -0.982 120.308 121.223 0.111 0.000 2.156 82 L HA -0.125 4.208 4.340 -0.012 0.000 0.208 82 L C 2.595 179.546 176.870 0.135 0.000 1.095 82 L CA 1.420 56.319 54.840 0.099 0.000 0.770 82 L CB -0.802 41.306 42.059 0.081 0.000 0.914 82 L HN 0.461 nan 8.230 nan 0.000 0.439 83 H N 0.667 119.790 119.070 0.088 0.000 2.326 83 H HA -0.175 4.374 4.556 -0.012 0.000 0.301 83 H C 1.553 176.959 175.328 0.131 0.000 1.081 83 H CA 1.912 58.014 56.048 0.090 0.000 1.334 83 H CB 0.241 30.050 29.762 0.078 0.000 1.385 83 H HN 0.284 nan 8.280 nan 0.000 0.504 84 D N 0.423 121.035 120.400 0.352 0.000 2.149 84 D HA -0.106 4.527 4.640 -0.012 0.000 0.198 84 D C 2.203 178.655 176.300 0.254 0.000 0.990 84 D CA 1.270 55.540 54.000 0.449 0.000 0.839 84 D CB -0.396 40.624 40.800 0.367 0.000 0.948 84 D HN 0.474 nan 8.370 nan 0.000 0.460 85 A N -0.066 122.825 122.820 0.118 0.000 1.930 85 A HA -0.149 4.164 4.320 -0.012 0.000 0.217 85 A C 2.464 180.088 177.584 0.066 0.000 1.175 85 A CA 1.053 53.120 52.037 0.050 0.000 0.627 85 A CB -0.829 18.178 19.000 0.013 0.000 0.815 85 A HN 0.348 nan 8.150 nan 0.000 0.443 86 C N -1.183 118.157 119.300 0.068 0.000 2.429 86 C HA -0.070 4.383 4.460 -0.012 0.000 0.277 86 C C 2.736 177.809 174.990 0.140 0.000 1.262 86 C CA 1.099 60.204 59.018 0.146 0.000 1.733 86 C CB -1.217 26.570 27.740 0.078 0.000 2.010 86 C HN 0.461 nan 8.230 nan 0.000 0.483 87 V N -0.128 119.779 119.914 -0.012 0.000 2.295 87 V HA -0.271 3.841 4.120 -0.012 0.000 0.246 87 V C 2.505 178.668 176.094 0.116 0.000 1.049 87 V CA 2.220 64.468 62.300 -0.086 0.000 1.024 87 V CB -0.912 30.683 31.823 -0.381 0.000 0.648 87 V HN 0.678 nan 8.190 nan 0.000 0.447 88 C N 0.775 120.222 119.300 0.244 0.000 2.413 88 C HA -0.095 4.358 4.460 -0.012 0.000 0.276 88 C C 2.954 178.039 174.990 0.159 0.000 1.248 88 C CA 0.871 60.005 59.018 0.193 0.000 1.742 88 C CB -1.707 26.099 27.740 0.110 0.000 2.017 88 C HN 0.702 nan 8.230 nan 0.000 0.481 89 G N -0.888 107.992 108.800 0.134 0.000 2.446 89 G HA2 -0.289 3.664 3.960 -0.012 0.000 0.217 89 G HA3 -0.289 3.664 3.960 -0.012 0.000 0.217 89 G C 1.391 176.404 174.900 0.187 0.000 1.168 89 G CA 0.762 45.924 45.100 0.103 0.000 0.771 89 G HN 0.691 nan 8.290 nan 0.000 0.551 90 W N 0.354 121.831 121.300 0.295 0.000 2.425 90 W HA 0.141 4.793 4.660 -0.013 0.000 0.277 90 W C 2.915 179.541 176.519 0.177 0.000 1.231 90 W CA 0.306 57.761 57.345 0.184 0.000 1.248 90 W CB -0.097 29.287 29.460 -0.126 0.000 1.117 90 W HN 0.127 nan 8.180 nan 0.000 0.568 91 M N -0.240 119.520 119.600 0.266 0.000 2.065 91 M HA -0.244 4.228 4.480 -0.012 0.000 0.259 91 M C 1.902 178.477 176.300 0.458 0.000 1.069 91 M CA 1.871 57.288 55.300 0.194 0.000 1.110 91 M CB -0.781 31.777 32.600 -0.071 0.000 1.328 91 M HN -0.020 nan 8.290 nan 0.000 0.405 92 I N -0.450 120.391 120.570 0.452 0.000 2.315 92 I HA -0.236 3.927 4.170 -0.012 0.000 0.248 92 I C 2.354 178.707 176.117 0.393 0.000 1.117 92 I CA 0.941 62.500 61.300 0.432 0.000 1.404 92 I CB -0.660 37.525 38.000 0.309 0.000 1.071 92 I HN 0.268 nan 8.210 nan 0.000 0.419 93 E N 0.850 121.304 120.200 0.423 0.000 2.077 93 E HA -0.190 4.153 4.350 -0.012 0.000 0.193 93 E C 2.178 179.095 176.600 0.529 0.000 0.989 93 E CA 1.491 58.177 56.400 0.477 0.000 0.800 93 E CB -0.357 29.661 29.700 0.530 0.000 0.746 93 E HN 0.417 nan 8.360 nan 0.000 0.452 94 F N 0.634 120.810 119.950 0.377 0.000 2.186 94 F HA -0.123 4.397 4.527 -0.012 0.000 0.299 94 F C 2.318 178.229 175.800 0.186 0.000 1.090 94 F CA 0.471 58.653 58.000 0.303 0.000 1.307 94 F CB -0.620 38.566 39.000 0.311 0.000 1.019 94 F HN 0.028 nan 8.300 nan 0.000 0.489 95 L N 0.308 121.730 121.223 0.331 0.000 2.017 95 L HA -0.233 4.100 4.340 -0.012 0.000 0.208 95 L C 2.498 179.176 176.870 -0.321 0.000 1.073 95 L CA 1.921 56.740 54.840 -0.036 0.000 0.745 95 L CB -1.112 40.918 42.059 -0.049 0.000 0.894 95 L HN 0.273 nan 8.230 nan 0.000 0.432 96 Q N -0.707 119.097 119.800 0.005 0.000 2.077 96 Q HA -0.264 4.069 4.340 -0.012 0.000 0.206 96 Q C 2.135 178.201 176.000 0.109 0.000 0.989 96 Q CA 2.337 58.227 55.803 0.146 0.000 0.853 96 Q CB -0.339 28.606 28.738 0.345 0.000 0.907 96 Q HN 0.615 nan 8.270 nan 0.000 0.418 97 A N 0.322 123.208 122.820 0.109 0.000 1.892 97 A HA -0.304 4.008 4.320 -0.012 0.000 0.218 97 A C 1.877 179.483 177.584 0.037 0.000 1.188 97 A CA 2.047 54.115 52.037 0.052 0.000 0.631 97 A CB -1.314 17.664 19.000 -0.037 0.000 0.822 97 A HN 0.798 nan 8.150 nan 0.000 0.447 98 H N -1.691 117.345 119.070 -0.057 0.000 2.289 98 H HA -0.230 4.319 4.556 -0.012 0.000 0.296 98 H C 1.789 177.139 175.328 0.036 0.000 1.091 98 H CA 2.474 58.485 56.048 -0.061 0.000 1.274 98 H CB -0.511 29.176 29.762 -0.125 0.000 1.364 98 H HN 0.478 nan 8.280 nan 0.000 0.490 99 Y N 0.428 120.567 120.300 -0.268 0.000 2.165 99 Y HA -0.156 4.386 4.550 -0.012 0.000 0.286 99 Y C 2.785 178.588 175.900 -0.163 0.000 1.155 99 Y CA 1.286 59.191 58.100 -0.326 0.000 1.164 99 Y CB -0.789 37.523 38.460 -0.246 0.000 0.978 99 Y HN 0.243 nan 8.280 nan 0.000 0.513 100 L N -1.554 119.742 121.223 0.120 0.000 2.156 100 L HA -0.146 4.187 4.340 -0.012 0.000 0.208 100 L C 2.313 179.244 176.870 0.102 0.000 1.095 100 L CA 0.549 55.461 54.840 0.121 0.000 0.770 100 L CB -0.853 41.292 42.059 0.144 0.000 0.914 100 L HN 0.046 nan 8.230 nan 0.000 0.439 101 V N 0.091 120.048 119.914 0.072 0.000 2.255 101 V HA -0.248 3.864 4.120 -0.012 0.000 0.247 101 V C 2.579 178.715 176.094 0.069 0.000 1.051 101 V CA 1.800 64.168 62.300 0.113 0.000 1.018 101 V CB -0.417 31.456 31.823 0.084 0.000 0.641 101 V HN 0.464 nan 8.190 nan 0.000 0.445 102 E N -0.143 120.043 120.200 -0.023 0.000 2.107 102 E HA -0.224 4.119 4.350 -0.012 0.000 0.191 102 E C 1.928 178.499 176.600 -0.048 0.000 0.982 102 E CA 1.481 57.850 56.400 -0.052 0.000 0.809 102 E CB -0.404 29.234 29.700 -0.102 0.000 0.756 102 E HN 0.758 nan 8.360 nan 0.000 0.459 103 D N 1.279 121.669 120.400 -0.017 0.000 2.097 103 D HA -0.169 4.464 4.640 -0.012 0.000 0.195 103 D C 1.441 177.751 176.300 0.017 0.000 0.989 103 D CA 1.347 55.350 54.000 0.005 0.000 0.827 103 D CB 0.075 40.899 40.800 0.040 0.000 0.966 103 D HN -0.090 nan 8.370 nan 0.000 0.456 104 D N -0.208 120.229 120.400 0.062 0.000 2.133 104 D HA -0.166 4.467 4.640 -0.012 0.000 0.195 104 D C 2.191 178.441 176.300 -0.084 0.000 0.997 104 D CA 0.802 54.873 54.000 0.117 0.000 0.840 104 D CB -0.253 40.722 40.800 0.291 0.000 0.947 104 D HN 0.408 nan 8.370 nan 0.000 0.452 105 I N 0.336 120.704 120.570 -0.336 0.000 2.163 105 I HA -0.249 3.913 4.170 -0.012 0.000 0.240 105 I C 2.570 178.509 176.117 -0.296 0.000 1.081 105 I CA 0.854 61.750 61.300 -0.674 0.000 1.353 105 I CB -0.223 37.463 38.000 -0.524 0.000 1.054 105 I HN -0.063 nan 8.210 nan 0.000 0.407 106 M N 0.005 119.517 119.600 -0.147 0.000 2.195 106 M HA -0.243 4.229 4.480 -0.012 0.000 0.260 106 M C 1.046 177.336 176.300 -0.017 0.000 1.066 106 M CA 1.599 56.864 55.300 -0.059 0.000 1.089 106 M CB -0.488 32.095 32.600 -0.028 0.000 1.377 106 M HN 0.211 nan 8.290 nan 0.000 0.411 107 D N -0.762 119.634 120.400 -0.007 0.000 2.360 107 D HA 0.025 4.658 4.640 -0.012 0.000 0.210 107 D C 0.181 176.513 176.300 0.053 0.000 1.047 107 D CA 0.279 54.301 54.000 0.037 0.000 0.854 107 D CB -0.165 40.669 40.800 0.058 0.000 0.936 107 D HN 0.259 nan 8.370 nan 0.000 0.514 108 N N 0.150 118.880 118.700 0.050 0.000 2.758 108 N HA -0.185 4.548 4.740 -0.012 0.000 0.248 108 N C -1.111 174.509 175.510 0.184 0.000 1.076 108 N CA 0.346 53.472 53.050 0.127 0.000 0.696 108 N CB -1.300 37.236 38.487 0.081 0.000 0.979 108 N HN -0.122 nan 8.380 nan 0.000 0.550 109 S N -1.183 114.659 115.700 0.237 0.000 2.632 109 S HA 0.490 4.953 4.470 -0.012 0.000 0.271 109 S C 1.376 176.092 174.600 0.193 0.000 1.260 109 S CA -0.308 58.007 58.200 0.193 0.000 1.010 109 S CB 2.022 65.325 63.200 0.172 0.000 0.965 109 S HN 0.164 nan 8.310 nan 0.000 0.534 110 V N 0.534 120.497 119.914 0.082 0.000 2.911 110 V HA 0.144 4.256 4.120 -0.012 0.000 0.237 110 V C 0.973 177.058 176.094 -0.015 0.000 1.156 110 V CA 0.948 63.246 62.300 -0.003 0.000 1.180 110 V CB 0.131 31.946 31.823 -0.013 0.000 0.932 110 V HN 0.962 nan 8.190 nan 0.000 0.483 111 T N -0.097 114.470 114.554 0.021 0.000 2.930 111 T HA 0.791 5.133 4.350 -0.012 0.000 0.290 111 T C -0.717 174.024 174.700 0.068 0.000 1.052 111 T CA -0.768 61.349 62.100 0.029 0.000 1.017 111 T CB 2.839 71.712 68.868 0.009 0.000 1.137 111 T HN 0.312 nan 8.240 nan 0.000 0.511 112 R N 0.519 121.067 120.500 0.080 0.000 2.515 112 R HA 0.488 4.821 4.340 -0.012 0.000 0.278 112 R C -0.636 175.712 176.300 0.080 0.000 1.107 112 R CA -0.516 55.640 56.100 0.094 0.000 0.945 112 R CB 0.797 31.179 30.300 0.137 0.000 1.219 112 R HN 0.802 nan 8.270 nan 0.000 0.434 113 R N 3.487 124.022 120.500 0.057 0.000 3.264 113 R HA -0.204 4.128 4.340 -0.012 0.000 0.251 113 R C 0.560 176.883 176.300 0.038 0.000 0.971 113 R CA 0.933 57.057 56.100 0.040 0.000 0.658 113 R CB -2.160 28.165 30.300 0.041 0.000 1.095 113 R HN 1.330 nan 8.270 nan 0.000 0.443 114 G N -0.518 108.299 108.800 0.028 0.000 2.205 114 G HA2 -0.395 3.557 3.960 -0.012 0.000 0.269 114 G HA3 -0.395 3.557 3.960 -0.012 0.000 0.269 114 G C 0.148 175.058 174.900 0.016 0.000 0.977 114 G CA 1.440 46.550 45.100 0.018 0.000 0.652 114 G HN 0.509 nan 8.290 nan 0.000 0.539 115 K N -0.020 120.401 120.400 0.034 0.000 2.352 115 K HA 0.540 4.853 4.320 -0.012 0.000 0.240 115 K C -2.934 173.670 176.600 0.006 0.000 1.017 115 K CA -2.391 53.909 56.287 0.022 0.000 0.851 115 K CB 1.987 34.539 32.500 0.087 0.000 1.261 115 K HN -0.117 nan 8.250 nan 0.000 0.451 116 P HA 0.041 nan 4.420 nan 0.000 0.268 116 P C -0.338 177.007 177.300 0.075 0.000 1.205 116 P CA -0.391 62.636 63.100 -0.120 0.000 0.771 116 P CB 0.300 31.791 31.700 -0.348 0.000 0.858 117 C N 2.746 122.096 119.300 0.083 0.000 2.746 117 C HA -0.087 4.366 4.460 -0.012 0.000 0.403 117 C C 2.151 177.355 174.990 0.357 0.000 1.270 117 C CA -0.234 58.921 59.018 0.227 0.000 1.978 117 C CB -0.915 26.965 27.740 0.232 0.000 2.724 117 C HN 0.764 nan 8.230 nan 0.000 0.678 118 W N 1.477 122.915 121.300 0.229 0.000 2.317 118 W HA -0.216 4.437 4.660 -0.012 0.000 0.318 118 W C 2.141 178.777 176.519 0.194 0.000 1.227 118 W CA 2.261 59.683 57.345 0.128 0.000 1.269 118 W CB -0.498 28.985 29.460 0.039 0.000 1.155 118 W HN 0.983 nan 8.180 nan 0.000 0.484 119 Y N 0.730 121.073 120.300 0.072 0.000 2.574 119 Y HA 0.092 4.634 4.550 -0.013 0.000 0.294 119 Y C 2.002 177.877 175.900 -0.042 0.000 1.142 119 Y CA 0.988 59.064 58.100 -0.040 0.000 1.314 119 Y CB -1.087 37.407 38.460 0.056 0.000 0.991 119 Y HN -0.206 nan 8.280 nan 0.000 0.555 120 R N 0.051 120.188 120.500 -0.605 0.000 2.280 120 R HA 0.063 4.395 4.340 -0.012 0.000 0.195 120 R C -0.167 175.970 176.300 -0.273 0.000 0.935 120 R CA 0.015 55.806 56.100 -0.516 0.000 1.033 120 R CB -0.451 29.529 30.300 -0.533 0.000 0.964 120 R HN 0.509 nan 8.270 nan 0.000 0.489 121 H N 2.421 121.281 119.070 -0.351 0.000 3.034 121 H HA -0.016 4.533 4.556 -0.012 0.000 0.324 121 H C -1.244 173.933 175.328 -0.252 0.000 1.015 121 H CA -0.813 55.048 56.048 -0.312 0.000 1.429 121 H CB 0.975 30.439 29.762 -0.495 0.000 1.429 121 H HN -0.053 nan 8.280 nan 0.000 0.585 122 P HA -0.172 nan 4.420 nan 0.000 0.217 122 P C 0.863 178.128 177.300 -0.058 0.000 1.151 122 P CA 1.985 65.036 63.100 -0.081 0.000 0.849 122 P CB -0.024 31.637 31.700 -0.066 0.000 0.787 123 D N -0.453 119.922 120.400 -0.041 0.000 2.358 123 D HA 0.310 4.943 4.640 -0.012 0.000 0.224 123 D C 0.355 176.632 176.300 -0.038 0.000 1.123 123 D CA -0.106 53.882 54.000 -0.020 0.000 0.833 123 D CB -0.138 40.682 40.800 0.034 0.000 0.946 123 D HN 0.009 nan 8.370 nan 0.000 0.505 124 V N 2.190 122.025 119.914 -0.133 0.000 2.378 124 V HA 0.439 4.552 4.120 -0.012 0.000 0.288 124 V C 0.810 176.845 176.094 -0.099 0.000 1.016 124 V CA -0.683 61.506 62.300 -0.184 0.000 0.840 124 V CB 0.781 32.225 31.823 -0.632 0.000 0.994 124 V HN 0.498 nan 8.190 nan 0.000 0.431 125 T N 1.859 116.395 114.554 -0.029 0.000 2.898 125 T HA 0.272 4.615 4.350 -0.012 0.000 0.301 125 T C 1.303 176.035 174.700 0.054 0.000 1.049 125 T CA -0.446 61.659 62.100 0.007 0.000 1.095 125 T CB 1.486 70.358 68.868 0.008 0.000 0.976 125 T HN 0.202 nan 8.240 nan 0.000 0.539 126 V N 2.512 122.479 119.914 0.088 0.000 2.490 126 V HA -0.198 3.914 4.120 -0.012 0.000 0.250 126 V C 3.072 179.224 176.094 0.097 0.000 1.061 126 V CA 1.999 64.382 62.300 0.138 0.000 1.064 126 V CB -1.073 30.833 31.823 0.138 0.000 0.670 126 V HN 0.995 nan 8.190 nan 0.000 0.461 127 Q N -0.299 119.541 119.800 0.067 0.000 2.079 127 Q HA -0.243 4.089 4.340 -0.012 0.000 0.200 127 Q C 2.402 178.447 176.000 0.075 0.000 0.974 127 Q CA 2.348 58.184 55.803 0.056 0.000 0.840 127 Q CB -1.404 27.354 28.738 0.034 0.000 0.898 127 Q HN 0.590 nan 8.270 nan 0.000 0.430 128 C N 1.274 120.625 119.300 0.084 0.000 2.440 128 C HA 0.143 4.596 4.460 -0.012 0.000 0.278 128 C C 3.051 178.180 174.990 0.231 0.000 1.295 128 C CA 1.033 60.126 59.018 0.126 0.000 1.738 128 C CB -1.246 26.552 27.740 0.098 0.000 1.987 128 C HN 0.670 nan 8.230 nan 0.000 0.492 129 A N 0.408 123.375 122.820 0.245 0.000 1.908 129 A HA -0.145 4.168 4.320 -0.012 0.000 0.218 129 A C 2.020 179.764 177.584 0.267 0.000 1.181 129 A CA 2.076 54.337 52.037 0.374 0.000 0.627 129 A CB -0.693 18.510 19.000 0.338 0.000 0.818 129 A HN 0.666 nan 8.150 nan 0.000 0.445 130 I N -0.516 120.148 120.570 0.158 0.000 2.226 130 I HA -0.248 3.914 4.170 -0.012 0.000 0.245 130 I C 2.402 178.581 176.117 0.102 0.000 1.100 130 I CA 1.705 63.067 61.300 0.104 0.000 1.374 130 I CB -0.360 37.677 38.000 0.062 0.000 1.057 130 I HN 0.418 nan 8.210 nan 0.000 0.413 131 N N 0.771 119.529 118.700 0.098 0.000 2.216 131 N HA -0.186 4.546 4.740 -0.012 0.000 0.183 131 N C 1.458 176.992 175.510 0.039 0.000 1.017 131 N CA 1.300 54.386 53.050 0.060 0.000 0.861 131 N CB -0.016 38.500 38.487 0.050 0.000 0.986 131 N HN 0.169 nan 8.380 nan 0.000 0.428 132 D N -0.550 119.914 120.400 0.107 0.000 2.123 132 D HA -0.091 4.542 4.640 -0.012 0.000 0.196 132 D C 1.855 178.123 176.300 -0.053 0.000 0.992 132 D CA 1.314 55.336 54.000 0.037 0.000 0.833 132 D CB -0.857 40.065 40.800 0.204 0.000 0.954 132 D HN 0.445 nan 8.370 nan 0.000 0.455 133 G N 0.943 109.778 108.800 0.058 0.000 2.469 133 G HA2 -0.230 3.723 3.960 -0.012 0.000 0.219 133 G HA3 -0.230 3.723 3.960 -0.012 0.000 0.219 133 G C 1.787 176.799 174.900 0.186 0.000 1.150 133 G CA 0.434 45.608 45.100 0.123 0.000 0.763 133 G HN 0.267 nan 8.290 nan 0.000 0.561 134 L N -0.265 121.000 121.223 0.071 0.000 2.056 134 L HA 0.028 4.360 4.340 -0.012 0.000 0.207 134 L C 2.934 179.697 176.870 -0.178 0.000 1.078 134 L CA 0.427 55.253 54.840 -0.022 0.000 0.749 134 L CB -0.433 41.618 42.059 -0.013 0.000 0.901 134 L HN 0.190 nan 8.230 nan 0.000 0.433 135 L N -0.401 120.646 121.223 -0.292 0.000 2.042 135 L HA -0.266 4.066 4.340 -0.012 0.000 0.210 135 L C 2.593 178.982 176.870 -0.803 0.000 1.076 135 L CA 1.277 55.727 54.840 -0.651 0.000 0.749 135 L CB -0.450 41.125 42.059 -0.807 0.000 0.893 135 L HN 0.258 nan 8.230 nan 0.000 0.432 136 L N -0.126 120.819 121.223 -0.462 0.000 1.997 136 L HA -0.325 4.008 4.340 -0.012 0.000 0.216 136 L C 2.741 179.665 176.870 0.091 0.000 1.074 136 L CA 1.761 56.573 54.840 -0.047 0.000 0.763 136 L CB -0.543 41.538 42.059 0.036 0.000 0.890 136 L HN 0.287 nan 8.230 nan 0.000 0.434 137 K N -0.416 119.905 120.400 -0.132 0.000 2.026 137 K HA -0.170 4.143 4.320 -0.012 0.000 0.208 137 K C 2.233 178.868 176.600 0.059 0.000 1.048 137 K CA 1.765 57.928 56.287 -0.206 0.000 0.929 137 K CB -0.021 32.076 32.500 -0.671 0.000 0.713 137 K HN 0.105 nan 8.250 nan 0.000 0.439 138 S N 0.084 115.777 115.700 -0.012 0.000 2.399 138 S HA -0.120 4.343 4.470 -0.012 0.000 0.231 138 S C 1.323 176.049 174.600 0.209 0.000 1.022 138 S CA 0.950 59.196 58.200 0.076 0.000 0.983 138 S CB -0.250 62.906 63.200 -0.074 0.000 0.803 138 S HN 0.428 nan 8.310 nan 0.000 0.480 139 W N 2.237 123.598 121.300 0.101 0.000 2.374 139 W HA -0.082 4.570 4.660 -0.012 0.000 0.288 139 W C 2.802 179.315 176.519 -0.010 0.000 1.218 139 W CA 1.430 58.815 57.345 0.066 0.000 1.245 139 W CB -1.788 27.771 29.460 0.165 0.000 1.126 139 W HN 0.490 nan 8.180 nan 0.000 0.545 140 T N -2.437 112.262 114.554 0.243 0.000 2.684 140 T HA -0.276 4.066 4.350 -0.012 0.000 0.267 140 T C 1.554 176.176 174.700 -0.130 0.000 1.036 140 T CA 2.030 64.137 62.100 0.011 0.000 1.148 140 T CB -0.832 68.085 68.868 0.082 0.000 0.863 140 T HN 0.196 nan 8.240 nan 0.000 0.436 141 H N 0.640 119.757 119.070 0.078 0.000 2.357 141 H HA 0.136 4.685 4.556 -0.012 0.000 0.301 141 H C 2.539 177.919 175.328 0.088 0.000 1.082 141 H CA 1.734 57.822 56.048 0.067 0.000 1.342 141 H CB -0.241 29.579 29.762 0.097 0.000 1.389 141 H HN 0.173 nan 8.280 nan 0.000 0.511 142 M N 0.374 120.126 119.600 0.254 0.000 2.080 142 M HA -0.174 4.298 4.480 -0.012 0.000 0.260 142 M C 2.480 178.912 176.300 0.220 0.000 1.068 142 M CA 1.539 56.995 55.300 0.259 0.000 1.109 142 M CB -0.956 31.831 32.600 0.312 0.000 1.342 142 M HN 0.523 nan 8.290 nan 0.000 0.405 143 M N -0.687 118.996 119.600 0.139 0.000 2.175 143 M HA -0.030 4.443 4.480 -0.012 0.000 0.264 143 M C 2.173 178.471 176.300 -0.004 0.000 1.063 143 M CA 2.063 57.417 55.300 0.090 0.000 1.119 143 M CB -0.753 31.816 32.600 -0.052 0.000 1.377 143 M HN 0.076 nan 8.290 nan 0.000 0.415 144 A N 0.831 123.607 122.820 -0.073 0.000 1.877 144 A HA -0.119 4.193 4.320 -0.012 0.000 0.216 144 A C 2.117 179.691 177.584 -0.017 0.000 1.186 144 A CA 2.001 53.984 52.037 -0.090 0.000 0.620 144 A CB -0.680 18.358 19.000 0.062 0.000 0.822 144 A HN 0.575 nan 8.150 nan 0.000 0.443 145 M N -0.927 118.702 119.600 0.048 0.000 2.159 145 M HA -0.115 4.358 4.480 -0.012 0.000 0.263 145 M C 1.964 178.233 176.300 -0.052 0.000 1.063 145 M CA 1.722 57.054 55.300 0.054 0.000 1.110 145 M CB -0.844 31.820 32.600 0.106 0.000 1.374 145 M HN 0.694 nan 8.290 nan 0.000 0.411 146 H N -1.284 117.615 119.070 -0.285 0.000 2.307 146 H HA -0.115 4.433 4.556 -0.012 0.000 0.303 146 H C 1.678 176.605 175.328 -0.668 0.000 1.073 146 H CA 1.977 57.647 56.048 -0.631 0.000 1.338 146 H CB -0.122 28.825 29.762 -1.359 0.000 1.389 146 H HN 0.352 nan 8.280 nan 0.000 0.503 147 F N -0.348 119.225 119.950 -0.628 0.000 2.367 147 F HA -0.037 4.483 4.527 -0.012 0.000 0.298 147 F C 1.359 176.950 175.800 -0.350 0.000 1.094 147 F CA 0.393 58.017 58.000 -0.628 0.000 1.409 147 F CB 0.057 38.644 39.000 -0.688 0.000 1.064 147 F HN 0.110 nan 8.300 nan 0.000 0.528 148 F N -0.828 119.127 119.950 0.008 0.000 2.654 148 F HA 0.452 4.972 4.527 -0.012 0.000 0.303 148 F C 1.906 177.621 175.800 -0.140 0.000 1.099 148 F CA -0.630 57.338 58.000 -0.054 0.000 1.270 148 F CB -1.428 37.605 39.000 0.055 0.000 1.024 148 F HN -0.089 nan 8.300 nan 0.000 0.548 149 A N 0.229 123.044 122.820 -0.007 0.000 1.915 149 A HA -0.241 4.072 4.320 -0.012 0.000 0.220 149 A C 1.768 179.316 177.584 -0.060 0.000 1.198 149 A CA 2.487 54.496 52.037 -0.047 0.000 0.647 149 A CB -0.575 18.360 19.000 -0.109 0.000 0.825 149 A HN 0.221 nan 8.150 nan 0.000 0.456 150 D N -1.663 118.686 120.400 -0.086 0.000 2.328 150 D HA 0.153 4.786 4.640 -0.012 0.000 0.221 150 D C 0.477 176.686 176.300 -0.152 0.000 1.072 150 D CA 0.189 54.129 54.000 -0.100 0.000 0.850 150 D CB 0.038 40.783 40.800 -0.092 0.000 0.922 150 D HN 0.192 nan 8.370 nan 0.000 0.516 151 R N 1.441 121.801 120.500 -0.234 0.000 2.254 151 R HA 0.226 4.559 4.340 -0.012 0.000 0.318 151 R C -1.514 174.505 176.300 -0.468 0.000 1.031 151 R CA -1.558 54.242 56.100 -0.500 0.000 0.905 151 R CB 1.014 30.729 30.300 -0.975 0.000 1.050 151 R HN -0.156 nan 8.270 nan 0.000 0.456 152 P HA -0.167 nan 4.420 nan 0.000 0.221 152 P C 0.518 177.755 177.300 -0.104 0.000 1.145 152 P CA 1.135 64.133 63.100 -0.169 0.000 0.795 152 P CB -0.090 31.556 31.700 -0.091 0.000 0.775 153 F N -1.713 118.203 119.950 -0.056 0.000 2.797 153 F HA 0.189 4.709 4.527 -0.012 0.000 0.302 153 F C 1.713 177.475 175.800 -0.063 0.000 1.130 153 F CA -0.636 57.320 58.000 -0.073 0.000 1.387 153 F CB -1.719 37.207 39.000 -0.123 0.000 1.107 153 F HN -0.265 nan 8.300 nan 0.000 0.577 154 L N 1.438 122.710 121.223 0.082 0.000 1.990 154 L HA -0.244 4.089 4.340 -0.012 0.000 0.213 154 L C 2.742 179.718 176.870 0.177 0.000 1.072 154 L CA 2.451 57.397 54.840 0.176 0.000 0.755 154 L CB -1.314 40.801 42.059 0.093 0.000 0.889 154 L HN 0.495 nan 8.230 nan 0.000 0.432 155 Q N -1.091 118.781 119.800 0.121 0.000 2.061 155 Q HA -0.294 4.038 4.340 -0.012 0.000 0.204 155 Q C 2.003 178.079 176.000 0.125 0.000 0.984 155 Q CA 2.319 58.190 55.803 0.112 0.000 0.846 155 Q CB -0.328 28.457 28.738 0.078 0.000 0.902 155 Q HN 0.652 nan 8.270 nan 0.000 0.421 156 D N -0.125 120.350 120.400 0.124 0.000 2.144 156 D HA -0.168 4.465 4.640 -0.012 0.000 0.199 156 D C 1.933 178.305 176.300 0.121 0.000 0.984 156 D CA 0.909 54.976 54.000 0.111 0.000 0.834 156 D CB -0.241 40.616 40.800 0.094 0.000 0.955 156 D HN 0.348 nan 8.370 nan 0.000 0.465 157 L N 0.050 121.355 121.223 0.136 0.000 1.994 157 L HA -0.134 4.199 4.340 -0.012 0.000 0.208 157 L C 2.385 179.361 176.870 0.176 0.000 1.071 157 L CA 1.089 55.993 54.840 0.107 0.000 0.745 157 L CB -0.341 41.776 42.059 0.097 0.000 0.892 157 L HN 0.217 nan 8.230 nan 0.000 0.431 158 L N -1.084 120.253 121.223 0.190 0.000 2.201 158 L HA -0.268 4.065 4.340 -0.012 0.000 0.212 158 L C 2.882 179.917 176.870 0.275 0.000 1.105 158 L CA 0.897 55.879 54.840 0.237 0.000 0.775 158 L CB -0.628 41.569 42.059 0.229 0.000 0.913 158 L HN 0.510 nan 8.230 nan 0.000 0.440 159 C N 0.728 120.151 119.300 0.205 0.000 2.453 159 C HA -0.131 4.321 4.460 -0.012 0.000 0.277 159 C C 3.011 178.115 174.990 0.190 0.000 1.262 159 C CA 0.775 59.898 59.018 0.176 0.000 1.718 159 C CB -0.591 27.226 27.740 0.128 0.000 2.031 159 C HN 0.435 nan 8.230 nan 0.000 0.480 160 R N -0.974 119.640 120.500 0.190 0.000 2.092 160 R HA -0.057 4.276 4.340 -0.012 0.000 0.231 160 R C 2.100 178.540 176.300 0.234 0.000 1.119 160 R CA 1.747 57.959 56.100 0.186 0.000 0.970 160 R CB -0.662 29.733 30.300 0.158 0.000 0.864 160 R HN 0.648 nan 8.270 nan 0.000 0.440 161 F N 2.063 122.087 119.950 0.124 0.000 2.075 161 F HA -0.206 4.313 4.527 -0.012 0.000 0.297 161 F C 1.640 177.537 175.800 0.161 0.000 1.113 161 F CA 1.831 59.909 58.000 0.131 0.000 1.218 161 F CB -0.323 38.733 39.000 0.094 0.000 0.984 161 F HN -0.007 nan 8.300 nan 0.000 0.472 162 N N -0.451 118.441 118.700 0.319 0.000 2.120 162 N HA -0.174 4.559 4.740 -0.012 0.000 0.188 162 N C 1.964 177.575 175.510 0.169 0.000 1.024 162 N CA 0.936 54.132 53.050 0.243 0.000 0.852 162 N CB -0.157 38.496 38.487 0.277 0.000 1.003 162 N HN 0.242 nan 8.380 nan 0.000 0.424 163 R N 0.603 121.201 120.500 0.163 0.000 2.083 163 R HA -0.088 4.244 4.340 -0.012 0.000 0.237 163 R C 2.158 178.536 176.300 0.129 0.000 1.137 163 R CA 1.067 57.266 56.100 0.164 0.000 0.951 163 R CB -0.509 29.875 30.300 0.140 0.000 0.851 163 R HN 0.109 nan 8.270 nan 0.000 0.434 164 V N 1.379 121.349 119.914 0.093 0.000 2.343 164 V HA -0.255 3.857 4.120 -0.012 0.000 0.247 164 V C 1.956 178.094 176.094 0.074 0.000 1.051 164 V CA 2.078 64.428 62.300 0.084 0.000 1.036 164 V CB -0.526 31.375 31.823 0.130 0.000 0.654 164 V HN 0.342 nan 8.190 nan 0.000 0.451 165 D N -0.725 119.690 120.400 0.026 0.000 2.106 165 D HA -0.272 4.360 4.640 -0.012 0.000 0.191 165 D C 2.029 178.436 176.300 0.178 0.000 0.997 165 D CA 1.742 55.805 54.000 0.106 0.000 0.834 165 D CB -0.293 40.535 40.800 0.046 0.000 0.956 165 D HN 0.493 nan 8.370 nan 0.000 0.448 166 Y N 1.037 121.355 120.300 0.029 0.000 2.165 166 Y HA -0.189 4.353 4.550 -0.012 0.000 0.286 166 Y C 2.366 178.240 175.900 -0.042 0.000 1.155 166 Y CA 2.095 60.194 58.100 -0.001 0.000 1.164 166 Y CB -0.824 37.634 38.460 -0.003 0.000 0.978 166 Y HN -0.016 nan 8.280 nan 0.000 0.513 167 T N -0.635 113.840 114.554 -0.131 0.000 2.759 167 T HA -0.177 4.166 4.350 -0.012 0.000 0.269 167 T C 1.759 176.380 174.700 -0.132 0.000 1.042 167 T CA 2.089 64.051 62.100 -0.229 0.000 1.140 167 T CB -0.542 68.174 68.868 -0.254 0.000 0.864 167 T HN 0.415 nan 8.240 nan 0.000 0.455 168 T N 1.784 116.290 114.554 -0.079 0.000 2.857 168 T HA 0.083 4.426 4.350 -0.012 0.000 0.266 168 T C 2.412 176.967 174.700 -0.242 0.000 1.048 168 T CA 0.989 62.999 62.100 -0.151 0.000 1.139 168 T CB -0.422 68.219 68.868 -0.379 0.000 0.874 168 T HN 0.421 nan 8.240 nan 0.000 0.455 169 A N 0.940 123.641 122.820 -0.197 0.000 1.969 169 A HA 0.027 4.340 4.320 -0.012 0.000 0.218 169 A C 2.524 179.962 177.584 -0.244 0.000 1.169 169 A CA 0.894 52.834 52.037 -0.162 0.000 0.635 169 A CB -0.836 18.156 19.000 -0.013 0.000 0.810 169 A HN 0.349 nan 8.150 nan 0.000 0.445 170 V N -0.156 119.531 119.914 -0.379 0.000 2.358 170 V HA -0.162 3.951 4.120 -0.012 0.000 0.246 170 V C 2.789 178.524 176.094 -0.599 0.000 1.047 170 V CA 1.915 63.868 62.300 -0.579 0.000 1.035 170 V CB -1.276 30.080 31.823 -0.778 0.000 0.658 170 V HN 0.596 nan 8.190 nan 0.000 0.452 171 G N -1.084 107.559 108.800 -0.263 0.000 2.408 171 G HA2 -0.330 3.623 3.960 -0.012 0.000 0.217 171 G HA3 -0.330 3.623 3.960 -0.012 0.000 0.217 171 G C 1.500 176.387 174.900 -0.022 0.000 1.150 171 G CA 0.976 46.082 45.100 0.011 0.000 0.776 171 G HN 0.487 nan 8.290 nan 0.000 0.542 172 Q N -0.121 119.617 119.800 -0.103 0.000 2.096 172 Q HA -0.085 4.248 4.340 -0.012 0.000 0.204 172 Q C 2.354 178.319 176.000 -0.058 0.000 0.982 172 Q CA 1.430 57.187 55.803 -0.076 0.000 0.850 172 Q CB -0.446 28.219 28.738 -0.121 0.000 0.901 172 Q HN 0.449 nan 8.270 nan 0.000 0.422 173 L N -0.712 120.424 121.223 -0.145 0.000 1.989 173 L HA -0.212 4.121 4.340 -0.012 0.000 0.211 173 L C 1.773 178.637 176.870 -0.011 0.000 1.071 173 L CA 1.850 56.614 54.840 -0.127 0.000 0.749 173 L CB -0.829 41.077 42.059 -0.256 0.000 0.890 173 L HN 0.278 nan 8.230 nan 0.000 0.431 174 Y N 0.322 120.613 120.300 -0.016 0.000 2.193 174 Y HA -0.286 4.257 4.550 -0.013 0.000 0.285 174 Y C 2.680 178.603 175.900 0.037 0.000 1.166 174 Y CA 1.421 59.526 58.100 0.008 0.000 1.181 174 Y CB -1.176 37.283 38.460 -0.001 0.000 0.976 174 Y HN 0.498 nan 8.280 nan 0.000 0.520 175 D N -0.441 120.069 120.400 0.183 0.000 2.103 175 D HA -0.135 4.497 4.640 -0.012 0.000 0.199 175 D C 2.261 178.647 176.300 0.143 0.000 0.978 175 D CA 1.196 55.277 54.000 0.134 0.000 0.829 175 D CB -0.114 40.745 40.800 0.099 0.000 0.981 175 D HN 0.230 nan 8.370 nan 0.000 0.464 176 V N 0.878 120.867 119.914 0.125 0.000 2.970 176 V HA -0.101 4.012 4.120 -0.012 0.000 0.260 176 V C 2.020 178.255 176.094 0.235 0.000 1.100 176 V CA 2.211 64.599 62.300 0.148 0.000 1.122 176 V CB -0.270 31.605 31.823 0.087 0.000 0.721 176 V HN 0.482 nan 8.190 nan 0.000 0.483 177 T N -3.319 111.372 114.554 0.227 0.000 3.134 177 T HA 0.062 4.404 4.350 -0.012 0.000 0.260 177 T C 1.571 176.473 174.700 0.336 0.000 1.027 177 T CA 0.600 62.884 62.100 0.307 0.000 0.913 177 T CB 0.134 69.114 68.868 0.187 0.000 1.046 177 T HN 0.549 nan 8.240 nan 0.000 0.553 178 S N 1.928 117.792 115.700 0.274 0.000 2.489 178 S HA 0.031 4.494 4.470 -0.012 0.000 0.228 178 S C 1.817 176.618 174.600 0.334 0.000 0.995 178 S CA -0.028 58.310 58.200 0.230 0.000 0.934 178 S CB -0.471 62.798 63.200 0.116 0.000 0.771 178 S HN 0.613 nan 8.310 nan 0.000 0.522 179 M N -0.729 119.037 119.600 0.277 0.000 2.404 179 M HA 0.496 4.968 4.480 -0.012 0.000 0.271 179 M C -1.170 174.947 176.300 -0.304 0.000 1.128 179 M CA -0.286 55.098 55.300 0.140 0.000 0.982 179 M CB -1.182 31.444 32.600 0.043 0.000 1.445 179 M HN 0.094 nan 8.290 nan 0.000 0.495 180 F N 1.643 121.662 119.950 0.114 0.000 2.482 180 F HA 0.409 4.930 4.527 -0.010 0.000 0.331 180 F C 0.269 176.098 175.800 0.048 0.000 1.115 180 F CA -1.187 56.841 58.000 0.047 0.000 0.955 180 F CB 0.972 40.001 39.000 0.047 0.000 1.136 180 F HN 0.020 nan 8.300 nan 0.000 0.452 181 D N 1.609 122.110 120.400 0.169 0.000 2.426 181 D HA -0.063 4.570 4.640 -0.012 0.000 0.261 181 D C 1.297 177.674 176.300 0.127 0.000 1.245 181 D CA 0.448 54.514 54.000 0.111 0.000 0.917 181 D CB 0.940 41.776 40.800 0.060 0.000 1.123 181 D HN 0.563 nan 8.370 nan 0.000 0.508 182 S N 2.847 118.618 115.700 0.118 0.000 2.474 182 S HA -0.167 4.296 4.470 -0.012 0.000 0.235 182 S C 1.358 176.000 174.600 0.070 0.000 0.997 182 S CA 0.830 59.091 58.200 0.102 0.000 0.949 182 S CB -0.390 62.870 63.200 0.101 0.000 0.766 182 S HN 0.606 nan 8.310 nan 0.000 0.517 183 N N 1.572 120.308 118.700 0.061 0.000 2.244 183 N HA -0.014 4.719 4.740 -0.012 0.000 0.183 183 N C 1.269 176.802 175.510 0.039 0.000 1.016 183 N CA 1.083 54.160 53.050 0.044 0.000 0.866 183 N CB -0.090 38.420 38.487 0.038 0.000 0.980 183 N HN 0.516 nan 8.380 nan 0.000 0.430 184 K N 0.523 120.951 120.400 0.046 0.000 2.397 184 K HA 0.207 4.520 4.320 -0.012 0.000 0.202 184 K C -0.336 176.280 176.600 0.027 0.000 1.022 184 K CA -0.188 56.121 56.287 0.037 0.000 1.141 184 K CB 0.537 33.063 32.500 0.044 0.000 0.857 184 K HN 0.107 nan 8.250 nan 0.000 0.514 185 L N 2.971 124.212 121.223 0.030 0.000 2.698 185 L HA -0.055 4.277 4.340 -0.012 0.000 0.272 185 L C -0.557 176.307 176.870 -0.010 0.000 1.154 185 L CA 0.463 55.304 54.840 0.002 0.000 0.964 185 L CB -0.043 42.028 42.059 0.020 0.000 1.272 185 L HN 0.141 nan 8.230 nan 0.000 0.483 186 D N 5.330 125.713 120.400 -0.030 0.000 2.452 186 D HA 0.245 4.878 4.640 -0.012 0.000 0.226 186 D C -1.839 174.436 176.300 -0.040 0.000 1.366 186 D CA -1.388 52.597 54.000 -0.025 0.000 0.986 186 D CB 1.902 42.694 40.800 -0.013 0.000 1.420 186 D HN 0.015 nan 8.370 nan 0.000 0.583 187 P HA -0.093 nan 4.420 nan 0.000 0.217 187 P C 0.456 177.734 177.300 -0.036 0.000 1.148 187 P CA 0.942 64.016 63.100 -0.044 0.000 0.834 187 P CB 0.378 32.059 31.700 -0.032 0.000 0.783 188 D N -1.596 118.789 120.400 -0.026 0.000 2.340 188 D HA 0.061 4.694 4.640 -0.012 0.000 0.220 188 D C 0.093 176.382 176.300 -0.018 0.000 1.039 188 D CA 0.529 54.517 54.000 -0.019 0.000 0.866 188 D CB 0.456 41.249 40.800 -0.012 0.000 0.913 188 D HN 0.045 nan 8.370 nan 0.000 0.523 189 V N 1.374 121.274 119.914 -0.023 0.000 2.524 189 V HA 0.146 4.259 4.120 -0.012 0.000 0.297 189 V C -0.079 175.999 176.094 -0.026 0.000 1.035 189 V CA -1.025 61.265 62.300 -0.017 0.000 0.867 189 V CB 1.949 33.767 31.823 -0.008 0.000 1.004 189 V HN 0.005 nan 8.190 nan 0.000 0.426 190 S N 3.532 119.221 115.700 -0.019 0.000 2.560 190 S HA 0.630 5.092 4.470 -0.012 0.000 0.284 190 S C 0.025 174.628 174.600 0.007 0.000 1.327 190 S CA -0.019 58.170 58.200 -0.018 0.000 1.055 190 S CB 1.071 64.269 63.200 -0.004 0.000 0.868 190 S HN 1.295 nan 8.310 nan 0.000 0.506 191 Q N 1.232 121.046 119.800 0.024 0.000 2.331 191 Q HA 0.736 5.068 4.340 -0.012 0.000 0.272 191 Q C -2.964 173.171 176.000 0.225 0.000 1.062 191 Q CA -2.019 53.845 55.803 0.102 0.000 0.806 191 Q CB 0.366 29.174 28.738 0.117 0.000 1.312 191 Q HN 0.741 nan 8.270 nan 0.000 0.431 192 P HA 0.365 nan 4.420 nan 0.000 0.277 192 P C -0.239 177.138 177.300 0.129 0.000 1.271 192 P CA -0.112 63.085 63.100 0.161 0.000 0.795 192 P CB 0.328 32.058 31.700 0.051 0.000 1.101 193 T N -0.201 114.284 114.554 -0.115 0.000 2.908 193 T HA 0.011 4.353 4.350 -0.012 0.000 0.325 193 T C 0.779 175.265 174.700 -0.356 0.000 1.092 193 T CA 0.164 61.973 62.100 -0.484 0.000 1.125 193 T CB -0.337 68.292 68.868 -0.399 0.000 1.016 193 T HN 0.537 nan 8.240 nan 0.000 0.550 194 T N 1.092 115.353 114.554 -0.489 0.000 2.946 194 T HA 0.145 4.488 4.350 -0.012 0.000 0.311 194 T C 1.498 175.771 174.700 -0.710 0.000 1.063 194 T CA 0.503 62.286 62.100 -0.528 0.000 1.139 194 T CB 0.145 68.658 68.868 -0.591 0.000 0.994 194 T HN 0.883 nan 8.240 nan 0.000 0.547 195 T N -0.207 114.090 114.554 -0.429 0.000 2.955 195 T HA 0.131 4.474 4.350 -0.012 0.000 0.251 195 T C 1.099 175.773 174.700 -0.042 0.000 1.002 195 T CA 0.539 62.507 62.100 -0.222 0.000 0.970 195 T CB 0.081 68.908 68.868 -0.068 0.000 1.091 195 T HN 0.680 nan 8.240 nan 0.000 0.495 196 D N 0.432 120.777 120.400 -0.091 0.000 2.366 196 D HA 0.129 4.761 4.640 -0.012 0.000 0.205 196 D C 0.619 177.012 176.300 0.155 0.000 1.022 196 D CA -0.394 53.642 54.000 0.060 0.000 0.868 196 D CB -0.839 39.973 40.800 0.020 0.000 0.953 196 D HN 0.356 nan 8.370 nan 0.000 0.514 197 F N -0.291 119.577 119.950 -0.137 0.000 3.084 197 F HA -0.282 4.238 4.527 -0.011 0.000 0.286 197 F C 1.718 177.473 175.800 -0.075 0.000 0.855 197 F CA 0.214 58.054 58.000 -0.266 0.000 1.091 197 F CB -1.753 36.990 39.000 -0.428 0.000 1.177 197 F HN 0.202 nan 8.300 nan 0.000 0.542 198 A N -0.431 122.447 122.820 0.097 0.000 2.121 198 A HA -0.111 4.202 4.320 -0.012 0.000 0.218 198 A C 1.944 179.611 177.584 0.138 0.000 1.154 198 A CA 1.620 53.717 52.037 0.098 0.000 0.679 198 A CB -0.281 18.754 19.000 0.057 0.000 0.795 198 A HN 0.636 nan 8.150 nan 0.000 0.458 199 E N -1.363 118.957 120.200 0.200 0.000 2.474 199 E HA 0.082 4.424 4.350 -0.012 0.000 0.195 199 E C -0.720 176.100 176.600 0.367 0.000 1.039 199 E CA -0.381 56.160 56.400 0.234 0.000 0.881 199 E CB 0.090 29.915 29.700 0.208 0.000 0.970 199 E HN 0.542 nan 8.360 nan 0.000 0.486 200 F N 2.543 122.567 119.950 0.123 0.000 2.678 200 F HA 0.048 4.567 4.527 -0.013 0.000 0.358 200 F C 0.948 176.770 175.800 0.037 0.000 1.256 200 F CA -0.129 57.942 58.000 0.119 0.000 1.278 200 F CB -0.605 38.494 39.000 0.165 0.000 1.681 200 F HN -0.196 nan 8.300 nan 0.000 0.661 201 T N -2.196 112.447 114.554 0.148 0.000 2.950 201 T HA 0.366 4.709 4.350 -0.012 0.000 0.288 201 T C 0.933 175.671 174.700 0.063 0.000 1.035 201 T CA -0.835 61.309 62.100 0.073 0.000 1.028 201 T CB 1.748 70.655 68.868 0.066 0.000 1.109 201 T HN 0.186 nan 8.240 nan 0.000 0.514 202 L N 1.621 122.864 121.223 0.033 0.000 2.083 202 L HA 0.034 4.367 4.340 -0.012 0.000 0.209 202 L C 2.792 179.745 176.870 0.139 0.000 1.083 202 L CA 2.206 57.094 54.840 0.079 0.000 0.752 202 L CB -1.149 40.934 42.059 0.040 0.000 0.899 202 L HN 0.941 nan 8.230 nan 0.000 0.433 203 S N -0.363 115.388 115.700 0.085 0.000 2.359 203 S HA -0.241 4.222 4.470 -0.012 0.000 0.223 203 S C 1.926 176.558 174.600 0.054 0.000 1.039 203 S CA 1.875 60.116 58.200 0.068 0.000 1.042 203 S CB -0.368 62.859 63.200 0.044 0.000 0.915 203 S HN 0.629 nan 8.310 nan 0.000 0.439 204 N N -0.104 118.626 118.700 0.050 0.000 2.120 204 N HA -0.086 4.647 4.740 -0.012 0.000 0.188 204 N C 1.495 177.015 175.510 0.017 0.000 1.024 204 N CA 1.400 54.456 53.050 0.010 0.000 0.852 204 N CB -0.853 37.653 38.487 0.032 0.000 1.003 204 N HN 0.604 nan 8.380 nan 0.000 0.424 205 Y N 2.045 122.331 120.300 -0.023 0.000 2.081 205 Y HA -0.244 4.299 4.550 -0.011 0.000 0.280 205 Y C 2.031 177.964 175.900 0.055 0.000 1.163 205 Y CA 1.891 59.991 58.100 0.000 0.000 1.135 205 Y CB -0.137 38.323 38.460 0.000 0.000 0.970 205 Y HN -0.016 nan 8.280 nan 0.000 0.498 206 K N -0.283 120.142 120.400 0.041 0.000 2.097 206 K HA -0.206 4.106 4.320 -0.012 0.000 0.206 206 K C 2.337 178.909 176.600 -0.046 0.000 1.049 206 K CA 1.519 57.806 56.287 0.001 0.000 0.933 206 K CB -0.248 32.319 32.500 0.111 0.000 0.717 206 K HN 0.289 nan 8.250 nan 0.000 0.442 207 R N 1.370 121.856 120.500 -0.024 0.000 2.073 207 R HA -0.117 4.216 4.340 -0.012 0.000 0.234 207 R C 2.158 178.532 176.300 0.123 0.000 1.134 207 R CA 1.376 57.502 56.100 0.043 0.000 0.952 207 R CB -0.301 29.934 30.300 -0.108 0.000 0.850 207 R HN 0.094 nan 8.270 nan 0.000 0.433 208 I N 0.252 120.812 120.570 -0.016 0.000 2.118 208 I HA -0.322 3.841 4.170 -0.012 0.000 0.241 208 I C 2.368 178.530 176.117 0.074 0.000 1.070 208 I CA 1.363 62.710 61.300 0.079 0.000 1.327 208 I CB -0.284 37.689 38.000 -0.045 0.000 1.034 208 I HN 0.074 nan 8.210 nan 0.000 0.405 209 V N 0.635 120.475 119.914 -0.123 0.000 2.379 209 V HA -0.272 3.841 4.120 -0.012 0.000 0.245 209 V C 2.538 178.645 176.094 0.022 0.000 1.044 209 V CA 1.898 64.138 62.300 -0.101 0.000 1.036 209 V CB -0.537 31.092 31.823 -0.324 0.000 0.664 209 V HN 0.408 nan 8.190 nan 0.000 0.453 210 K N -0.747 119.643 120.400 -0.018 0.000 2.020 210 K HA -0.253 4.060 4.320 -0.012 0.000 0.212 210 K C 2.121 178.712 176.600 -0.015 0.000 1.050 210 K CA 2.407 58.636 56.287 -0.097 0.000 0.929 210 K CB -0.352 31.994 32.500 -0.258 0.000 0.714 210 K HN 0.510 nan 8.250 nan 0.000 0.443 211 Y N 0.673 121.117 120.300 0.240 0.000 2.243 211 Y HA -0.069 4.473 4.550 -0.013 0.000 0.293 211 Y C 2.275 178.272 175.900 0.162 0.000 1.124 211 Y CA 1.576 59.810 58.100 0.224 0.000 1.159 211 Y CB -0.087 38.472 38.460 0.165 0.000 1.008 211 Y HN 0.196 nan 8.280 nan 0.000 0.527 212 K N -1.343 119.219 120.400 0.269 0.000 2.228 212 K HA 0.010 4.323 4.320 -0.012 0.000 0.202 212 K C 1.049 177.818 176.600 0.282 0.000 1.051 212 K CA 1.879 58.270 56.287 0.174 0.000 0.960 212 K CB -0.162 32.409 32.500 0.119 0.000 0.743 212 K HN 0.074 nan 8.250 nan 0.000 0.458 213 T N -0.517 114.203 114.554 0.278 0.000 3.115 213 T HA 0.272 4.615 4.350 -0.012 0.000 0.256 213 T C 1.837 176.597 174.700 0.101 0.000 0.970 213 T CA 0.223 62.466 62.100 0.239 0.000 1.010 213 T CB 0.194 69.207 68.868 0.241 0.000 1.151 213 T HN 0.278 nan 8.240 nan 0.000 0.479 214 A N 0.593 123.486 122.820 0.122 0.000 1.902 214 A HA -0.024 4.289 4.320 -0.012 0.000 0.217 214 A C 1.929 179.511 177.584 -0.004 0.000 1.181 214 A CA 1.468 53.525 52.037 0.032 0.000 0.623 214 A CB -0.958 17.981 19.000 -0.102 0.000 0.818 214 A HN 0.526 nan 8.150 nan 0.000 0.443 215 Y N -1.099 119.240 120.300 0.065 0.000 2.163 215 Y HA -0.234 4.309 4.550 -0.013 0.000 0.288 215 Y C 2.449 178.421 175.900 0.120 0.000 1.136 215 Y CA 2.172 60.327 58.100 0.091 0.000 1.147 215 Y CB -0.651 37.874 38.460 0.108 0.000 0.987 215 Y HN 0.647 nan 8.280 nan 0.000 0.509 216 Y N -2.025 118.395 120.300 0.201 0.000 2.420 216 Y HA 0.060 4.602 4.550 -0.013 0.000 0.292 216 Y C 1.981 177.902 175.900 0.034 0.000 1.119 216 Y CA 1.150 59.331 58.100 0.136 0.000 1.229 216 Y CB -0.938 37.649 38.460 0.212 0.000 1.026 216 Y HN -0.138 nan 8.280 nan 0.000 0.554 217 T N -0.361 113.749 114.554 -0.739 0.000 2.937 217 T HA -0.013 4.330 4.350 -0.012 0.000 0.260 217 T C 0.896 175.102 174.700 -0.824 0.000 1.051 217 T CA 1.757 63.315 62.100 -0.905 0.000 1.141 217 T CB -0.286 67.962 68.868 -1.032 0.000 0.879 217 T HN 0.448 nan 8.240 nan 0.000 0.459 218 Y N -0.366 119.777 120.300 -0.262 0.000 2.576 218 Y HA 0.424 4.966 4.550 -0.013 0.000 0.282 218 Y C 2.017 177.864 175.900 -0.088 0.000 1.139 218 Y CA -0.265 57.736 58.100 -0.165 0.000 1.265 218 Y CB -0.076 38.292 38.460 -0.153 0.000 1.376 218 Y HN -0.029 nan 8.280 nan 0.000 0.511 219 L N -0.074 121.183 121.223 0.056 0.000 2.072 219 L HA -0.151 4.181 4.340 -0.012 0.000 0.205 219 L C 2.151 179.076 176.870 0.092 0.000 1.079 219 L CA 1.463 56.336 54.840 0.055 0.000 0.752 219 L CB -0.448 41.606 42.059 -0.009 0.000 0.906 219 L HN 0.337 nan 8.230 nan 0.000 0.436 220 L N 0.905 122.191 121.223 0.105 0.000 2.046 220 L HA -0.073 4.260 4.340 -0.012 0.000 0.208 220 L C -0.648 176.280 176.870 0.097 0.000 1.077 220 L CA 1.877 56.796 54.840 0.132 0.000 0.747 220 L CB -1.625 40.540 42.059 0.176 0.000 0.896 220 L HN 0.097 nan 8.230 nan 0.000 0.432 221 P HA -0.156 nan 4.420 nan 0.000 0.216 221 P C 2.120 179.443 177.300 0.039 0.000 1.153 221 P CA 1.517 64.623 63.100 0.009 0.000 0.848 221 P CB -0.035 31.615 31.700 -0.083 0.000 0.787 222 L N -1.105 120.163 121.223 0.076 0.000 1.989 222 L HA -0.172 4.161 4.340 -0.012 0.000 0.211 222 L C 2.479 179.436 176.870 0.144 0.000 1.071 222 L CA 1.513 56.465 54.840 0.186 0.000 0.749 222 L CB -1.443 40.771 42.059 0.259 0.000 0.890 222 L HN -0.148 nan 8.230 nan 0.000 0.431 223 V N -0.200 119.772 119.914 0.096 0.000 2.282 223 V HA -0.363 3.750 4.120 -0.012 0.000 0.249 223 V C 2.531 178.616 176.094 -0.016 0.000 1.057 223 V CA 2.190 64.511 62.300 0.035 0.000 1.032 223 V CB -0.402 31.463 31.823 0.070 0.000 0.645 223 V HN 0.395 nan 8.190 nan 0.000 0.447 224 M N -0.210 119.395 119.600 0.008 0.000 2.117 224 M HA -0.091 4.381 4.480 -0.012 0.000 0.262 224 M C 2.288 178.519 176.300 -0.115 0.000 1.065 224 M CA 2.063 57.331 55.300 -0.054 0.000 1.114 224 M CB -0.919 31.690 32.600 0.015 0.000 1.361 224 M HN 0.501 nan 8.290 nan 0.000 0.408 225 G N 0.538 109.308 108.800 -0.050 0.000 2.440 225 G HA2 -0.199 3.753 3.960 -0.012 0.000 0.218 225 G HA3 -0.199 3.753 3.960 -0.012 0.000 0.218 225 G C 1.491 176.336 174.900 -0.091 0.000 1.154 225 G CA 0.714 45.785 45.100 -0.048 0.000 0.767 225 G HN 0.343 nan 8.290 nan 0.000 0.552 226 L N -0.082 121.076 121.223 -0.108 0.000 2.083 226 L HA -0.001 4.331 4.340 -0.012 0.000 0.209 226 L C 2.855 179.609 176.870 -0.194 0.000 1.083 226 L CA 0.564 55.294 54.840 -0.184 0.000 0.752 226 L CB -0.311 41.589 42.059 -0.264 0.000 0.899 226 L HN 0.212 nan 8.230 nan 0.000 0.433 227 I N -0.252 120.178 120.570 -0.233 0.000 2.113 227 I HA -0.258 3.905 4.170 -0.012 0.000 0.238 227 I C 2.479 178.302 176.117 -0.490 0.000 1.070 227 I CA 1.611 62.708 61.300 -0.338 0.000 1.332 227 I CB -0.308 37.451 38.000 -0.401 0.000 1.044 227 I HN 0.166 nan 8.210 nan 0.000 0.402 228 V N -2.784 116.780 119.914 -0.582 0.000 2.720 228 V HA -0.172 3.941 4.120 -0.012 0.000 0.256 228 V C 1.991 177.988 176.094 -0.161 0.000 1.082 228 V CA 1.922 63.920 62.300 -0.502 0.000 1.101 228 V CB -0.745 30.864 31.823 -0.357 0.000 0.693 228 V HN 0.290 nan 8.190 nan 0.000 0.479 229 S N -0.257 115.361 115.700 -0.138 0.000 2.593 229 S HA 0.111 4.573 4.470 -0.012 0.000 0.217 229 S C 0.627 175.197 174.600 -0.049 0.000 0.966 229 S CA 0.517 58.678 58.200 -0.065 0.000 0.914 229 S CB -0.495 62.664 63.200 -0.068 0.000 0.776 229 S HN 0.873 nan 8.310 nan 0.000 0.523 230 E N -0.185 119.980 120.200 -0.058 0.000 2.360 230 E HA -0.257 4.086 4.350 -0.012 0.000 0.238 230 E C 0.335 176.907 176.600 -0.047 0.000 1.186 230 E CA 0.446 56.832 56.400 -0.024 0.000 0.719 230 E CB -1.516 28.199 29.700 0.025 0.000 1.236 230 E HN 0.535 nan 8.360 nan 0.000 0.386 231 A N -0.224 122.544 122.820 -0.087 0.000 2.635 231 A HA 0.337 4.650 4.320 -0.012 0.000 0.279 231 A C 1.286 178.779 177.584 -0.152 0.000 1.122 231 A CA 0.057 52.031 52.037 -0.106 0.000 0.965 231 A CB 0.251 19.186 19.000 -0.110 0.000 1.221 231 A HN 0.259 nan 8.150 nan 0.000 0.566 232 L N 0.960 122.097 121.223 -0.144 0.000 2.012 232 L HA -0.034 4.299 4.340 -0.012 0.000 0.210 232 L C -0.579 176.214 176.870 -0.129 0.000 1.073 232 L CA 2.282 57.026 54.840 -0.159 0.000 0.748 232 L CB -0.385 41.606 42.059 -0.113 0.000 0.891 232 L HN 0.267 nan 8.230 nan 0.000 0.431 233 P HA -0.105 nan 4.420 nan 0.000 0.234 233 P C 1.322 178.582 177.300 -0.066 0.000 1.167 233 P CA 1.553 64.617 63.100 -0.060 0.000 0.763 233 P CB -0.418 31.260 31.700 -0.036 0.000 0.835 234 T N -2.590 111.909 114.554 -0.090 0.000 3.055 234 T HA 0.051 4.394 4.350 -0.012 0.000 0.265 234 T C 0.912 175.560 174.700 -0.085 0.000 1.111 234 T CA 0.231 62.284 62.100 -0.079 0.000 1.118 234 T CB -0.991 67.829 68.868 -0.079 0.000 0.909 234 T HN 0.033 nan 8.240 nan 0.000 0.501 235 V N -1.109 118.727 119.914 -0.130 0.000 2.850 235 V HA 0.523 4.636 4.120 -0.012 0.000 0.315 235 V C -0.389 175.677 176.094 -0.046 0.000 1.064 235 V CA -1.386 60.850 62.300 -0.107 0.000 0.979 235 V CB 1.609 33.267 31.823 -0.275 0.000 1.039 235 V HN 0.124 nan 8.190 nan 0.000 0.452 236 D N 2.888 123.291 120.400 0.005 0.000 2.346 236 D HA 0.104 4.736 4.640 -0.012 0.000 0.260 236 D C 0.541 176.856 176.300 0.026 0.000 1.252 236 D CA -0.067 53.941 54.000 0.013 0.000 0.895 236 D CB 1.418 42.230 40.800 0.020 0.000 1.097 236 D HN 0.728 nan 8.370 nan 0.000 0.489 237 M N 3.865 123.472 119.600 0.012 0.000 2.288 237 M HA 0.116 4.589 4.480 -0.012 0.000 0.266 237 M C 1.840 178.158 176.300 0.030 0.000 1.072 237 M CA 1.143 56.457 55.300 0.023 0.000 1.132 237 M CB -0.473 32.136 32.600 0.015 0.000 1.386 237 M HN 0.438 nan 8.290 nan 0.000 0.432 238 G N -0.717 108.096 108.800 0.021 0.000 2.446 238 G HA2 -0.167 3.785 3.960 -0.012 0.000 0.217 238 G HA3 -0.167 3.785 3.960 -0.012 0.000 0.217 238 G C 1.418 176.320 174.900 0.002 0.000 1.168 238 G CA 1.250 46.359 45.100 0.014 0.000 0.771 238 G HN 0.377 nan 8.290 nan 0.000 0.551 239 V N 0.974 120.890 119.914 0.004 0.000 2.358 239 V HA -0.167 3.946 4.120 -0.012 0.000 0.246 239 V C 3.180 179.272 176.094 -0.003 0.000 1.047 239 V CA 2.327 64.621 62.300 -0.010 0.000 1.035 239 V CB -0.919 30.900 31.823 -0.007 0.000 0.658 239 V HN 0.407 nan 8.190 nan 0.000 0.452 240 T N -0.399 114.185 114.554 0.050 0.000 2.720 240 T HA -0.232 4.111 4.350 -0.012 0.000 0.268 240 T C 1.803 176.517 174.700 0.022 0.000 1.037 240 T CA 1.767 63.922 62.100 0.092 0.000 1.144 240 T CB -0.255 68.742 68.868 0.214 0.000 0.864 240 T HN 0.576 nan 8.240 nan 0.000 0.444 241 E N 0.804 121.007 120.200 0.004 0.000 2.077 241 E HA -0.139 4.204 4.350 -0.012 0.000 0.193 241 E C 2.409 178.953 176.600 -0.094 0.000 0.989 241 E CA 0.928 57.299 56.400 -0.048 0.000 0.800 241 E CB -0.095 29.593 29.700 -0.019 0.000 0.746 241 E HN 0.597 nan 8.360 nan 0.000 0.452 242 E N 0.721 120.877 120.200 -0.073 0.000 2.070 242 E HA -0.222 4.121 4.350 -0.012 0.000 0.197 242 E C 2.256 178.776 176.600 -0.134 0.000 1.004 242 E CA 0.922 57.264 56.400 -0.095 0.000 0.805 242 E CB -0.131 29.520 29.700 -0.082 0.000 0.744 242 E HN 0.226 nan 8.360 nan 0.000 0.451 243 L N 0.510 121.651 121.223 -0.136 0.000 1.989 243 L HA -0.241 4.091 4.340 -0.012 0.000 0.211 243 L C 2.635 179.397 176.870 -0.180 0.000 1.071 243 L CA 1.240 55.972 54.840 -0.181 0.000 0.749 243 L CB -0.521 41.437 42.059 -0.168 0.000 0.890 243 L HN 0.159 nan 8.230 nan 0.000 0.431 244 A N -0.524 122.220 122.820 -0.126 0.000 1.917 244 A HA -0.268 4.045 4.320 -0.012 0.000 0.219 244 A C 2.281 179.750 177.584 -0.192 0.000 1.182 244 A CA 2.001 53.974 52.037 -0.107 0.000 0.633 244 A CB -0.433 18.525 19.000 -0.071 0.000 0.819 244 A HN 0.330 nan 8.150 nan 0.000 0.448 245 M N -1.368 118.100 119.600 -0.220 0.000 2.099 245 M HA -0.059 4.414 4.480 -0.012 0.000 0.262 245 M C 2.203 178.415 176.300 -0.147 0.000 1.067 245 M CA 1.228 56.397 55.300 -0.219 0.000 1.124 245 M CB -1.506 30.969 32.600 -0.209 0.000 1.353 245 M HN 0.454 nan 8.290 nan 0.000 0.410 246 L N 0.669 121.801 121.223 -0.152 0.000 1.994 246 L HA -0.153 4.180 4.340 -0.012 0.000 0.208 246 L C 2.357 179.149 176.870 -0.131 0.000 1.071 246 L CA 1.897 56.656 54.840 -0.136 0.000 0.745 246 L CB -0.687 41.249 42.059 -0.206 0.000 0.892 246 L HN 0.234 nan 8.230 nan 0.000 0.431 247 M N -1.041 118.411 119.600 -0.246 0.000 2.108 247 M HA -0.157 4.316 4.480 -0.012 0.000 0.261 247 M C 2.131 178.132 176.300 -0.498 0.000 1.066 247 M CA 1.779 56.883 55.300 -0.327 0.000 1.107 247 M CB -1.095 31.177 32.600 -0.547 0.000 1.356 247 M HN 0.511 nan 8.290 nan 0.000 0.406 248 G N -0.206 108.301 108.800 -0.488 0.000 2.418 248 G HA2 -0.238 3.715 3.960 -0.012 0.000 0.217 248 G HA3 -0.238 3.715 3.960 -0.012 0.000 0.217 248 G C 1.338 176.300 174.900 0.104 0.000 1.158 248 G CA 0.978 45.994 45.100 -0.140 0.000 0.771 248 G HN 0.566 nan 8.290 nan 0.000 0.545 249 E N -0.624 119.632 120.200 0.094 0.000 2.047 249 E HA -0.204 4.139 4.350 -0.012 0.000 0.191 249 E C 2.091 178.886 176.600 0.325 0.000 0.987 249 E CA 0.878 57.396 56.400 0.197 0.000 0.799 249 E CB -0.358 29.464 29.700 0.203 0.000 0.752 249 E HN 0.479 nan 8.360 nan 0.000 0.449 250 Y N 0.413 120.840 120.300 0.212 0.000 2.165 250 Y HA -0.287 4.256 4.550 -0.011 0.000 0.286 250 Y C 1.973 178.014 175.900 0.234 0.000 1.155 250 Y CA 2.113 60.371 58.100 0.263 0.000 1.164 250 Y CB -0.659 37.905 38.460 0.174 0.000 0.978 250 Y HN 0.198 nan 8.280 nan 0.000 0.513 251 F N 0.978 120.976 119.950 0.079 0.000 2.091 251 F HA -0.297 4.223 4.527 -0.011 0.000 0.299 251 F C 2.477 178.287 175.800 0.016 0.000 1.103 251 F CA 2.362 60.381 58.000 0.032 0.000 1.228 251 F CB -0.563 38.582 39.000 0.241 0.000 0.984 251 F HN 0.174 nan 8.300 nan 0.000 0.477 252 Q N 0.376 120.333 119.800 0.262 0.000 2.079 252 Q HA -0.108 4.224 4.340 -0.012 0.000 0.200 252 Q C 2.155 178.210 176.000 0.092 0.000 0.974 252 Q CA 1.999 57.910 55.803 0.180 0.000 0.840 252 Q CB -0.719 28.164 28.738 0.243 0.000 0.898 252 Q HN 0.366 nan 8.270 nan 0.000 0.430 253 V N 0.779 120.742 119.914 0.083 0.000 2.252 253 V HA -0.349 3.764 4.120 -0.012 0.000 0.249 253 V C 2.307 178.278 176.094 -0.205 0.000 1.056 253 V CA 2.333 64.581 62.300 -0.088 0.000 1.022 253 V CB -0.690 30.898 31.823 -0.392 0.000 0.641 253 V HN 0.476 nan 8.190 nan 0.000 0.445 254 Q N -0.606 119.018 119.800 -0.294 0.000 2.112 254 Q HA -0.316 4.017 4.340 -0.012 0.000 0.206 254 Q C 2.096 177.900 176.000 -0.326 0.000 0.987 254 Q CA 2.215 57.791 55.803 -0.378 0.000 0.858 254 Q CB -0.300 28.134 28.738 -0.508 0.000 0.905 254 Q HN 0.747 nan 8.270 nan 0.000 0.420 255 D N 0.230 120.442 120.400 -0.315 0.000 2.117 255 D HA -0.163 4.469 4.640 -0.012 0.000 0.198 255 D C 1.197 177.445 176.300 -0.088 0.000 0.982 255 D CA 1.302 55.168 54.000 -0.224 0.000 0.828 255 D CB 0.054 40.746 40.800 -0.181 0.000 0.967 255 D HN 0.133 nan 8.370 nan 0.000 0.464 256 D N -0.448 119.938 120.400 -0.023 0.000 2.097 256 D HA -0.119 4.514 4.640 -0.012 0.000 0.195 256 D C 2.312 178.615 176.300 0.006 0.000 0.989 256 D CA 0.733 54.762 54.000 0.047 0.000 0.827 256 D CB -0.500 40.388 40.800 0.148 0.000 0.966 256 D HN 0.142 nan 8.370 nan 0.000 0.456 257 V N 0.933 120.812 119.914 -0.058 0.000 2.287 257 V HA -0.272 3.841 4.120 -0.012 0.000 0.248 257 V C 2.531 178.621 176.094 -0.007 0.000 1.053 257 V CA 1.533 63.806 62.300 -0.045 0.000 1.027 257 V CB -0.454 31.162 31.823 -0.345 0.000 0.646 257 V HN 0.215 nan 8.190 nan 0.000 0.447 258 M N -0.343 119.203 119.600 -0.089 0.000 2.149 258 M HA -0.251 4.221 4.480 -0.012 0.000 0.261 258 M C 2.013 178.290 176.300 -0.038 0.000 1.064 258 M CA 2.286 57.551 55.300 -0.059 0.000 1.102 258 M CB -0.659 31.879 32.600 -0.104 0.000 1.369 258 M HN 0.389 nan 8.290 nan 0.000 0.408 259 D N -0.597 119.778 120.400 -0.042 0.000 2.158 259 D HA -0.208 4.425 4.640 -0.012 0.000 0.197 259 D C 2.033 178.286 176.300 -0.078 0.000 0.995 259 D CA 1.313 55.291 54.000 -0.036 0.000 0.846 259 D CB 0.103 40.899 40.800 -0.006 0.000 0.941 259 D HN 0.431 nan 8.370 nan 0.000 0.456 260 C N -1.423 117.790 119.300 -0.144 0.000 2.524 260 C HA 0.184 4.637 4.460 -0.012 0.000 0.284 260 C C 1.793 176.504 174.990 -0.465 0.000 1.346 260 C CA -0.035 58.764 59.018 -0.365 0.000 1.739 260 C CB -1.111 26.299 27.740 -0.551 0.000 2.119 260 C HN 0.318 nan 8.230 nan 0.000 0.501 261 F N 0.510 120.457 119.950 -0.004 0.000 2.724 261 F HA 0.279 4.797 4.527 -0.016 0.000 0.306 261 F C 1.120 176.900 175.800 -0.033 0.000 1.100 261 F CA 0.160 58.150 58.000 -0.016 0.000 1.255 261 F CB -0.431 38.553 39.000 -0.028 0.000 1.072 261 F HN -0.076 nan 8.300 nan 0.000 0.589 262 T N 3.429 118.040 114.554 0.096 0.000 2.780 262 T HA 0.274 4.617 4.350 -0.012 0.000 0.294 262 T C -2.424 172.289 174.700 0.020 0.000 0.949 262 T CA -1.334 60.790 62.100 0.041 0.000 1.074 262 T CB 0.994 69.862 68.868 -0.001 0.000 0.910 262 T HN -0.266 nan 8.240 nan 0.000 0.501 263 P HA 0.120 nan 4.420 nan 0.000 0.264 263 P C -1.868 175.432 177.300 -0.001 0.000 1.193 263 P CA -1.225 61.880 63.100 0.009 0.000 0.763 263 P CB 0.141 31.846 31.700 0.008 0.000 0.810 264 P HA -0.251 nan 4.420 nan 0.000 0.218 264 P C 1.226 178.523 177.300 -0.005 0.000 1.154 264 P CA 1.588 64.684 63.100 -0.006 0.000 0.872 264 P CB 0.033 31.728 31.700 -0.008 0.000 0.790 265 E N -0.923 119.274 120.200 -0.004 0.000 2.086 265 E HA -0.241 4.102 4.350 -0.012 0.000 0.200 265 E C 2.163 178.760 176.600 -0.005 0.000 1.012 265 E CA 1.503 57.901 56.400 -0.004 0.000 0.812 265 E CB -0.563 29.135 29.700 -0.004 0.000 0.743 265 E HN 0.168 nan 8.360 nan 0.000 0.453 266 R N -0.036 120.460 120.500 -0.007 0.000 2.075 266 R HA -0.103 4.229 4.340 -0.012 0.000 0.232 266 R C 2.129 178.421 176.300 -0.013 0.000 1.126 266 R CA 1.017 57.110 56.100 -0.011 0.000 0.963 266 R CB -0.307 29.984 30.300 -0.014 0.000 0.858 266 R HN 0.171 nan 8.270 nan 0.000 0.435 267 L N -0.786 120.429 121.223 -0.012 0.000 2.044 267 L HA 0.159 4.492 4.340 -0.012 0.000 0.205 267 L C 1.577 178.445 176.870 -0.003 0.000 1.075 267 L CA 2.275 57.107 54.840 -0.013 0.000 0.747 267 L CB -0.119 41.932 42.059 -0.013 0.000 0.903 267 L HN 0.588 nan 8.230 nan 0.000 0.435 268 G N -1.318 107.483 108.800 0.001 0.000 2.195 268 G HA2 -0.243 3.710 3.960 -0.012 0.000 0.224 268 G HA3 -0.243 3.710 3.960 -0.012 0.000 0.224 268 G C 0.386 175.295 174.900 0.016 0.000 0.990 268 G CA 0.360 45.465 45.100 0.009 0.000 0.639 268 G HN 0.512 nan 8.290 nan 0.000 0.514 269 K N -0.363 120.046 120.400 0.015 0.000 2.480 269 K HA 0.778 5.090 4.320 -0.012 0.000 0.258 269 K C -1.119 175.488 176.600 0.012 0.000 0.990 269 K CA -0.876 55.425 56.287 0.022 0.000 0.857 269 K CB 2.405 34.929 32.500 0.040 0.000 1.384 269 K HN 0.230 nan 8.250 nan 0.000 0.446 270 V N 1.400 121.322 119.914 0.014 0.000 2.407 270 V HA 0.325 4.438 4.120 -0.012 0.000 0.278 270 V C 0.623 176.720 176.094 0.005 0.000 1.037 270 V CA -0.320 61.982 62.300 0.002 0.000 0.900 270 V CB 1.187 33.008 31.823 -0.002 0.000 0.983 270 V HN 0.886 nan 8.190 nan 0.000 0.459 271 G N 2.799 111.594 108.800 -0.010 0.000 2.365 271 G HA2 0.359 4.312 3.960 -0.012 0.000 0.249 271 G HA3 0.359 4.312 3.960 -0.012 0.000 0.249 271 G C 0.774 175.666 174.900 -0.015 0.000 1.288 271 G CA 0.464 45.557 45.100 -0.012 0.000 0.887 271 G HN 0.900 nan 8.290 nan 0.000 0.524 272 T N -0.989 113.566 114.554 0.001 0.000 3.040 272 T HA 0.121 4.464 4.350 -0.012 0.000 0.266 272 T C 1.113 175.803 174.700 -0.016 0.000 1.005 272 T CA 0.157 62.253 62.100 -0.006 0.000 0.906 272 T CB 0.420 69.301 68.868 0.022 0.000 1.082 272 T HN 0.300 nan 8.240 nan 0.000 0.531 273 D N 2.300 122.704 120.400 0.007 0.000 2.092 273 D HA -0.025 4.608 4.640 -0.012 0.000 0.193 273 D C 1.899 178.179 176.300 -0.034 0.000 0.994 273 D CA 1.041 55.069 54.000 0.046 0.000 0.828 273 D CB -0.254 40.610 40.800 0.106 0.000 0.963 273 D HN 0.415 nan 8.370 nan 0.000 0.450 274 I N 0.495 120.999 120.570 -0.111 0.000 2.142 274 I HA -0.316 3.847 4.170 -0.012 0.000 0.240 274 I C 2.376 178.168 176.117 -0.542 0.000 1.078 274 I CA 1.148 62.198 61.300 -0.417 0.000 1.343 274 I CB -0.293 37.556 38.000 -0.251 0.000 1.046 274 I HN -0.083 nan 8.210 nan 0.000 0.405 275 Q N 0.731 120.364 119.800 -0.280 0.000 2.112 275 Q HA -0.233 4.100 4.340 -0.012 0.000 0.206 275 Q C 1.437 177.331 176.000 -0.177 0.000 0.987 275 Q CA 1.653 57.332 55.803 -0.208 0.000 0.858 275 Q CB -0.340 28.330 28.738 -0.113 0.000 0.905 275 Q HN 0.426 nan 8.270 nan 0.000 0.420 276 D N -0.978 119.349 120.400 -0.121 0.000 2.336 276 D HA 0.234 4.866 4.640 -0.012 0.000 0.229 276 D C -0.080 176.208 176.300 -0.019 0.000 1.061 276 D CA 0.718 54.693 54.000 -0.041 0.000 0.875 276 D CB -0.043 40.770 40.800 0.021 0.000 0.904 276 D HN 0.263 nan 8.370 nan 0.000 0.525 277 A N 0.465 123.199 122.820 -0.143 0.000 2.783 277 A HA -0.264 4.049 4.320 -0.012 0.000 0.292 277 A C 0.530 178.424 177.584 0.516 0.000 1.495 277 A CA 0.666 52.744 52.037 0.069 0.000 0.787 277 A CB -1.588 17.492 19.000 0.135 0.000 1.017 277 A HN 0.075 nan 8.150 nan 0.000 0.516 278 K N -0.751 119.868 120.400 0.365 0.000 2.295 278 K HA 0.203 4.516 4.320 -0.012 0.000 0.270 278 K C 0.572 177.361 176.600 0.315 0.000 1.011 278 K CA 0.146 56.626 56.287 0.322 0.000 0.953 278 K CB 0.908 33.534 32.500 0.209 0.000 0.956 278 K HN 0.724 nan 8.250 nan 0.000 0.477 279 C N 4.187 123.440 119.300 -0.079 0.000 2.756 279 C HA 0.101 4.554 4.460 -0.012 0.000 0.504 279 C C 0.933 175.929 174.990 0.010 0.000 1.028 279 C CA -0.397 58.291 59.018 -0.551 0.000 1.167 279 C CB -2.365 24.975 27.740 -0.667 0.000 1.444 279 C HN 0.670 nan 8.230 nan 0.000 0.577 280 S N 2.802 118.554 115.700 0.087 0.000 2.632 280 S HA 0.215 4.677 4.470 -0.012 0.000 0.267 280 S C 0.653 175.109 174.600 -0.241 0.000 1.276 280 S CA -0.571 57.713 58.200 0.141 0.000 0.998 280 S CB 0.458 63.760 63.200 0.169 0.000 0.953 280 S HN 0.881 nan 8.310 nan 0.000 0.547 281 W N 1.750 122.651 121.300 -0.665 0.000 2.342 281 W HA -0.093 4.559 4.660 -0.012 0.000 0.297 281 W C 1.568 177.762 176.519 -0.541 0.000 1.213 281 W CA 1.324 58.060 57.345 -1.015 0.000 1.251 281 W CB -0.512 28.515 29.460 -0.723 0.000 1.136 281 W HN 0.705 nan 8.180 nan 0.000 0.526 282 L N 0.210 121.216 121.223 -0.360 0.000 2.027 282 L HA -0.177 4.156 4.340 -0.012 0.000 0.206 282 L C 2.778 179.216 176.870 -0.721 0.000 1.074 282 L CA 1.409 55.846 54.840 -0.673 0.000 0.745 282 L CB -1.477 40.148 42.059 -0.723 0.000 0.898 282 L HN 0.066 nan 8.230 nan 0.000 0.433 283 A N 0.309 122.928 122.820 -0.335 0.000 1.851 283 A HA -0.203 4.109 4.320 -0.012 0.000 0.216 283 A C 2.364 179.828 177.584 -0.200 0.000 1.195 283 A CA 2.331 54.312 52.037 -0.092 0.000 0.622 283 A CB -1.121 17.997 19.000 0.197 0.000 0.831 283 A HN 0.313 nan 8.150 nan 0.000 0.444 284 V N -2.586 117.157 119.914 -0.286 0.000 2.407 284 V HA -0.174 3.939 4.120 -0.012 0.000 0.248 284 V C 2.159 178.014 176.094 -0.399 0.000 1.055 284 V CA 2.792 64.928 62.300 -0.272 0.000 1.049 284 V CB -1.796 29.876 31.823 -0.251 0.000 0.662 284 V HN 0.436 nan 8.190 nan 0.000 0.455 285 T N 0.492 114.646 114.554 -0.666 0.000 2.777 285 T HA -0.051 4.291 4.350 -0.012 0.000 0.266 285 T C 1.503 175.941 174.700 -0.438 0.000 1.040 285 T CA 1.949 63.623 62.100 -0.710 0.000 1.141 285 T CB -0.464 67.597 68.868 -1.344 0.000 0.868 285 T HN 0.619 nan 8.240 nan 0.000 0.444 286 F N 1.898 121.538 119.950 -0.516 0.000 2.051 286 F HA -0.028 4.493 4.527 -0.010 0.000 0.296 286 F C 1.911 177.514 175.800 -0.329 0.000 1.122 286 F CA 1.221 59.019 58.000 -0.338 0.000 1.201 286 F CB -0.576 38.296 39.000 -0.215 0.000 0.978 286 F HN 0.010 nan 8.300 nan 0.000 0.472 287 L N 0.182 121.158 121.223 -0.411 0.000 2.079 287 L HA -0.205 4.127 4.340 -0.012 0.000 0.210 287 L C 2.744 179.370 176.870 -0.406 0.000 1.081 287 L CA 1.159 55.694 54.840 -0.509 0.000 0.752 287 L CB -1.097 40.731 42.059 -0.386 0.000 0.896 287 L HN 0.312 nan 8.230 nan 0.000 0.433 288 A N 0.627 123.256 122.820 -0.318 0.000 2.015 288 A HA -0.190 4.123 4.320 -0.012 0.000 0.219 288 A C 2.223 179.660 177.584 -0.245 0.000 1.163 288 A CA 1.828 53.724 52.037 -0.236 0.000 0.646 288 A CB -0.287 18.598 19.000 -0.193 0.000 0.806 288 A HN 0.575 nan 8.150 nan 0.000 0.448 289 K N -1.492 118.714 120.400 -0.323 0.000 2.380 289 K HA 0.536 4.849 4.320 -0.012 0.000 0.198 289 K C 0.627 177.026 176.600 -0.336 0.000 1.070 289 K CA 0.441 56.564 56.287 -0.273 0.000 1.040 289 K CB 0.030 32.397 32.500 -0.221 0.000 0.903 289 K HN 0.206 nan 8.250 nan 0.000 0.549 290 A N 2.261 124.756 122.820 -0.541 0.000 2.407 290 A HA 0.284 4.597 4.320 -0.012 0.000 0.248 290 A C 0.411 177.802 177.584 -0.322 0.000 1.082 290 A CA -0.167 51.513 52.037 -0.595 0.000 0.785 290 A CB 0.307 18.635 19.000 -1.121 0.000 1.020 290 A HN 0.506 nan 8.150 nan 0.000 0.489 291 S N 1.816 117.387 115.700 -0.216 0.000 2.589 291 S HA 0.159 4.621 4.470 -0.012 0.000 0.265 291 S C 1.133 175.668 174.600 -0.108 0.000 1.342 291 S CA 0.161 58.286 58.200 -0.125 0.000 1.005 291 S CB 0.868 64.025 63.200 -0.073 0.000 0.909 291 S HN 0.683 nan 8.310 nan 0.000 0.555 292 S N 1.236 116.894 115.700 -0.069 0.000 2.399 292 S HA -0.067 4.396 4.470 -0.012 0.000 0.231 292 S C 2.217 176.808 174.600 -0.015 0.000 1.022 292 S CA 1.097 59.271 58.200 -0.044 0.000 0.983 292 S CB -1.019 62.164 63.200 -0.028 0.000 0.803 292 S HN 0.881 nan 8.310 nan 0.000 0.480 293 A N 1.205 124.020 122.820 -0.008 0.000 1.877 293 A HA -0.170 4.143 4.320 -0.012 0.000 0.216 293 A C 2.096 179.707 177.584 0.045 0.000 1.186 293 A CA 1.474 53.521 52.037 0.016 0.000 0.620 293 A CB -0.636 18.372 19.000 0.013 0.000 0.822 293 A HN 0.504 nan 8.150 nan 0.000 0.443 294 Q N -0.551 119.278 119.800 0.047 0.000 2.084 294 Q HA -0.105 4.227 4.340 -0.012 0.000 0.202 294 Q C 2.118 178.250 176.000 0.220 0.000 0.978 294 Q CA 1.696 57.587 55.803 0.148 0.000 0.844 294 Q CB -0.377 28.429 28.738 0.114 0.000 0.898 294 Q HN 0.455 nan 8.270 nan 0.000 0.426 295 V N 0.979 120.932 119.914 0.065 0.000 2.332 295 V HA -0.346 3.767 4.120 -0.012 0.000 0.248 295 V C 2.239 178.415 176.094 0.136 0.000 1.055 295 V CA 1.891 64.228 62.300 0.061 0.000 1.038 295 V CB -1.113 30.674 31.823 -0.060 0.000 0.651 295 V HN 0.462 nan 8.190 nan 0.000 0.450 296 A N -0.814 122.061 122.820 0.092 0.000 1.865 296 A HA -0.298 4.014 4.320 -0.012 0.000 0.217 296 A C 2.274 179.915 177.584 0.095 0.000 1.191 296 A CA 2.159 54.247 52.037 0.085 0.000 0.623 296 A CB -0.585 18.446 19.000 0.052 0.000 0.826 296 A HN 0.595 nan 8.150 nan 0.000 0.444 297 E N -1.503 118.758 120.200 0.101 0.000 2.077 297 E HA -0.197 4.146 4.350 -0.012 0.000 0.193 297 E C 1.794 178.428 176.600 0.056 0.000 0.989 297 E CA 1.279 57.721 56.400 0.069 0.000 0.800 297 E CB -0.248 29.492 29.700 0.066 0.000 0.746 297 E HN 0.664 nan 8.360 nan 0.000 0.452 298 F N 1.849 121.766 119.950 -0.056 0.000 2.091 298 F HA -0.253 4.267 4.527 -0.012 0.000 0.299 298 F C 2.158 177.861 175.800 -0.161 0.000 1.103 298 F CA 1.711 59.607 58.000 -0.173 0.000 1.228 298 F CB 0.038 38.951 39.000 -0.146 0.000 0.984 298 F HN -0.159 nan 8.300 nan 0.000 0.477 299 K N -0.096 120.378 120.400 0.123 0.000 2.097 299 K HA -0.105 4.207 4.320 -0.012 0.000 0.206 299 K C 2.028 178.656 176.600 0.046 0.000 1.049 299 K CA 1.093 57.448 56.287 0.112 0.000 0.933 299 K CB -0.428 32.192 32.500 0.200 0.000 0.717 299 K HN 0.364 nan 8.250 nan 0.000 0.442 300 A N 0.826 123.651 122.820 0.009 0.000 2.235 300 A HA -0.008 4.305 4.320 -0.012 0.000 0.208 300 A C 1.185 178.731 177.584 -0.062 0.000 1.172 300 A CA 0.777 52.807 52.037 -0.012 0.000 0.786 300 A CB 0.029 19.027 19.000 -0.003 0.000 0.804 300 A HN 0.237 nan 8.150 nan 0.000 0.479 301 N N -2.466 116.155 118.700 -0.133 0.000 2.145 301 N HA 0.109 4.842 4.740 -0.012 0.000 0.219 301 N C -0.935 174.435 175.510 -0.232 0.000 1.266 301 N CA -0.020 52.924 53.050 -0.176 0.000 0.902 301 N CB 0.518 38.892 38.487 -0.187 0.000 1.078 301 N HN 0.452 nan 8.380 nan 0.000 0.513 302 Y N 1.122 121.127 120.300 -0.492 0.000 2.310 302 Y HA 0.460 5.000 4.550 -0.016 0.000 0.326 302 Y C 1.285 177.063 175.900 -0.204 0.000 1.151 302 Y CA 0.551 58.334 58.100 -0.530 0.000 1.195 302 Y CB 1.207 39.011 38.460 -1.093 0.000 1.210 302 Y HN 0.284 nan 8.280 nan 0.000 0.483 303 G N 2.645 111.126 108.800 -0.532 0.000 2.149 303 G HA2 -0.218 3.734 3.960 -0.012 0.000 0.235 303 G HA3 -0.218 3.734 3.960 -0.012 0.000 0.235 303 G C -0.276 174.510 174.900 -0.190 0.000 1.018 303 G CA 0.333 45.244 45.100 -0.316 0.000 0.728 303 G HN 0.919 nan 8.290 nan 0.000 0.508 304 S N -1.050 114.528 115.700 -0.204 0.000 2.500 304 S HA 0.668 5.131 4.470 -0.012 0.000 0.301 304 S C 1.498 176.019 174.600 -0.131 0.000 1.092 304 S CA 0.623 58.743 58.200 -0.133 0.000 1.030 304 S CB 1.514 64.648 63.200 -0.110 0.000 1.031 304 S HN 1.363 nan 8.310 nan 0.000 0.483 305 G N 2.051 110.796 108.800 -0.092 0.000 2.559 305 G HA2 -0.043 3.910 3.960 -0.012 0.000 0.216 305 G HA3 -0.043 3.910 3.960 -0.012 0.000 0.216 305 G C 0.448 175.303 174.900 -0.074 0.000 1.126 305 G CA 0.151 45.205 45.100 -0.078 0.000 0.778 305 G HN 0.789 nan 8.290 nan 0.000 0.543 306 D N 0.705 121.060 120.400 -0.075 0.000 2.412 306 D HA 0.094 4.726 4.640 -0.012 0.000 0.257 306 D C 1.587 177.842 176.300 -0.075 0.000 1.217 306 D CA 0.083 54.043 54.000 -0.066 0.000 0.897 306 D CB 0.887 41.650 40.800 -0.062 0.000 1.132 306 D HN 0.035 nan 8.370 nan 0.000 0.493 307 S N 3.777 119.439 115.700 -0.063 0.000 2.381 307 S HA -0.319 4.144 4.470 -0.012 0.000 0.230 307 S C 1.630 176.188 174.600 -0.070 0.000 1.052 307 S CA 2.006 60.168 58.200 -0.063 0.000 1.068 307 S CB -0.242 62.930 63.200 -0.048 0.000 0.918 307 S HN 0.831 nan 8.310 nan 0.000 0.448 308 E N 1.193 121.355 120.200 -0.063 0.000 2.158 308 E HA -0.064 4.279 4.350 -0.012 0.000 0.191 308 E C 1.786 178.338 176.600 -0.081 0.000 0.982 308 E CA 0.839 57.201 56.400 -0.063 0.000 0.823 308 E CB -0.202 29.469 29.700 -0.049 0.000 0.766 308 E HN 0.405 nan 8.360 nan 0.000 0.468 309 K N 0.861 121.206 120.400 -0.092 0.000 2.097 309 K HA -0.044 4.268 4.320 -0.012 0.000 0.205 309 K C 2.180 178.686 176.600 -0.156 0.000 1.050 309 K CA 1.208 57.425 56.287 -0.118 0.000 0.938 309 K CB 0.009 32.440 32.500 -0.115 0.000 0.718 309 K HN -0.010 nan 8.250 nan 0.000 0.442 310 V N 1.419 121.243 119.914 -0.151 0.000 2.343 310 V HA -0.245 3.868 4.120 -0.012 0.000 0.247 310 V C 2.235 178.226 176.094 -0.171 0.000 1.051 310 V CA 2.135 64.332 62.300 -0.172 0.000 1.036 310 V CB -0.581 31.155 31.823 -0.145 0.000 0.654 310 V HN 0.361 nan 8.190 nan 0.000 0.451 311 A N -0.894 121.848 122.820 -0.129 0.000 2.119 311 A HA -0.085 4.227 4.320 -0.012 0.000 0.216 311 A C 2.297 179.813 177.584 -0.114 0.000 1.152 311 A CA 1.657 53.629 52.037 -0.108 0.000 0.708 311 A CB -0.554 18.404 19.000 -0.070 0.000 0.805 311 A HN 0.499 nan 8.150 nan 0.000 0.460 312 T N -0.406 114.069 114.554 -0.133 0.000 2.732 312 T HA -0.097 4.245 4.350 -0.012 0.000 0.261 312 T C 1.905 176.474 174.700 -0.218 0.000 1.040 312 T CA 1.534 63.552 62.100 -0.136 0.000 1.145 312 T CB -0.379 68.418 68.868 -0.118 0.000 0.866 312 T HN 0.132 nan 8.240 nan 0.000 0.427 313 V N 1.515 121.243 119.914 -0.311 0.000 2.324 313 V HA -0.228 3.885 4.120 -0.012 0.000 0.250 313 V C 2.612 178.283 176.094 -0.705 0.000 1.060 313 V CA 1.895 63.866 62.300 -0.548 0.000 1.042 313 V CB -0.588 30.928 31.823 -0.511 0.000 0.650 313 V HN 0.318 nan 8.190 nan 0.000 0.450 314 R N -0.321 119.931 120.500 -0.412 0.000 2.081 314 R HA -0.146 4.187 4.340 -0.012 0.000 0.235 314 R C 2.590 178.886 176.300 -0.008 0.000 1.131 314 R CA 1.429 57.393 56.100 -0.227 0.000 0.960 314 R CB -0.294 29.916 30.300 -0.149 0.000 0.856 314 R HN 0.318 nan 8.270 nan 0.000 0.436 315 R N 0.565 121.036 120.500 -0.049 0.000 2.090 315 R HA -0.078 4.255 4.340 -0.012 0.000 0.228 315 R C 2.136 178.452 176.300 0.025 0.000 1.110 315 R CA 1.256 57.368 56.100 0.019 0.000 0.973 315 R CB -0.336 29.960 30.300 -0.006 0.000 0.869 315 R HN 0.298 nan 8.270 nan 0.000 0.440 316 L N 0.096 121.267 121.223 -0.086 0.000 2.046 316 L HA -0.232 4.101 4.340 -0.012 0.000 0.208 316 L C 2.425 179.342 176.870 0.078 0.000 1.077 316 L CA 1.305 56.105 54.840 -0.067 0.000 0.747 316 L CB -0.637 41.231 42.059 -0.318 0.000 0.896 316 L HN 0.152 nan 8.230 nan 0.000 0.432 317 Y N 0.674 120.930 120.300 -0.074 0.000 2.114 317 Y HA -0.287 4.261 4.550 -0.004 0.000 0.284 317 Y C 2.698 178.709 175.900 0.184 0.000 1.143 317 Y CA 1.335 59.488 58.100 0.089 0.000 1.135 317 Y CB -1.129 37.446 38.460 0.191 0.000 0.980 317 Y HN 0.405 nan 8.280 nan 0.000 0.499 318 E N 0.146 120.565 120.200 0.365 0.000 2.118 318 E HA -0.223 4.120 4.350 -0.012 0.000 0.195 318 E C 1.730 178.407 176.600 0.128 0.000 0.992 318 E CA 1.860 58.369 56.400 0.182 0.000 0.804 318 E CB -0.517 29.272 29.700 0.148 0.000 0.741 318 E HN 0.512 nan 8.360 nan 0.000 0.458 319 E N 0.323 120.610 120.200 0.145 0.000 2.208 319 E HA -0.049 4.294 4.350 -0.012 0.000 0.193 319 E C 1.610 178.290 176.600 0.133 0.000 0.988 319 E CA 0.771 57.242 56.400 0.119 0.000 0.828 319 E CB 0.026 29.794 29.700 0.113 0.000 0.763 319 E HN 0.463 nan 8.360 nan 0.000 0.478 320 A N 1.283 124.222 122.820 0.198 0.000 2.302 320 A HA -0.007 4.306 4.320 -0.012 0.000 0.219 320 A C 0.237 177.886 177.584 0.108 0.000 1.243 320 A CA 0.173 52.315 52.037 0.174 0.000 0.856 320 A CB 0.034 19.223 19.000 0.314 0.000 0.893 320 A HN 0.170 nan 8.150 nan 0.000 0.491 321 D N -0.911 119.546 120.400 0.096 0.000 2.697 321 D HA -0.156 4.476 4.640 -0.012 0.000 0.238 321 D C 0.647 176.997 176.300 0.083 0.000 1.152 321 D CA 0.376 54.418 54.000 0.069 0.000 0.666 321 D CB -1.228 39.602 40.800 0.050 0.000 1.037 321 D HN 0.288 nan 8.370 nan 0.000 0.423 322 L N 0.189 121.472 121.223 0.100 0.000 2.191 322 L HA -0.174 4.159 4.340 -0.012 0.000 0.212 322 L C 2.543 179.537 176.870 0.206 0.000 1.103 322 L CA 2.261 57.171 54.840 0.118 0.000 0.769 322 L CB -0.838 41.277 42.059 0.094 0.000 0.908 322 L HN 0.620 nan 8.230 nan 0.000 0.438 323 Q N -0.589 119.270 119.800 0.099 0.000 2.172 323 Q HA -0.090 4.243 4.340 -0.012 0.000 0.200 323 Q C 1.987 178.090 176.000 0.172 0.000 0.964 323 Q CA 1.577 57.443 55.803 0.104 0.000 0.855 323 Q CB -0.362 28.347 28.738 -0.047 0.000 0.918 323 Q HN 0.319 nan 8.270 nan 0.000 0.444 324 G N 0.994 109.873 108.800 0.131 0.000 2.394 324 G HA2 -0.211 3.742 3.960 -0.012 0.000 0.215 324 G HA3 -0.211 3.742 3.960 -0.012 0.000 0.215 324 G C 0.951 175.951 174.900 0.167 0.000 1.165 324 G CA 0.782 45.953 45.100 0.119 0.000 0.784 324 G HN 0.331 nan 8.290 nan 0.000 0.535 325 D N -0.228 120.299 120.400 0.213 0.000 2.133 325 D HA -0.162 4.470 4.640 -0.012 0.000 0.195 325 D C 1.919 178.485 176.300 0.444 0.000 0.997 325 D CA 0.978 55.157 54.000 0.298 0.000 0.840 325 D CB -0.359 40.600 40.800 0.264 0.000 0.947 325 D HN 0.381 nan 8.370 nan 0.000 0.452 326 Y N 1.566 122.083 120.300 0.362 0.000 2.163 326 Y HA -0.193 4.351 4.550 -0.011 0.000 0.288 326 Y C 2.260 178.249 175.900 0.148 0.000 1.136 326 Y CA 0.990 59.194 58.100 0.172 0.000 1.147 326 Y CB -0.415 38.076 38.460 0.052 0.000 0.987 326 Y HN -0.210 nan 8.280 nan 0.000 0.509 327 V N 0.530 120.459 119.914 0.025 0.000 2.332 327 V HA -0.353 3.760 4.120 -0.012 0.000 0.248 327 V C 2.671 178.743 176.094 -0.036 0.000 1.055 327 V CA 1.938 64.205 62.300 -0.055 0.000 1.038 327 V CB -1.583 30.263 31.823 0.038 0.000 0.651 327 V HN 0.573 nan 8.190 nan 0.000 0.450 328 A N -1.037 121.812 122.820 0.048 0.000 1.930 328 A HA -0.251 4.061 4.320 -0.012 0.000 0.217 328 A C 2.155 179.784 177.584 0.074 0.000 1.175 328 A CA 2.009 54.085 52.037 0.064 0.000 0.627 328 A CB -0.716 18.344 19.000 0.101 0.000 0.815 328 A HN 0.673 nan 8.150 nan 0.000 0.443 329 Y N 0.610 120.895 120.300 -0.024 0.000 2.163 329 Y HA -0.176 4.367 4.550 -0.011 0.000 0.288 329 Y C 2.286 178.138 175.900 -0.080 0.000 1.136 329 Y CA 2.157 60.242 58.100 -0.026 0.000 1.147 329 Y CB -0.427 38.025 38.460 -0.012 0.000 0.987 329 Y HN 0.499 nan 8.280 nan 0.000 0.509 330 E N 0.282 120.339 120.200 -0.239 0.000 2.085 330 E HA -0.258 4.085 4.350 -0.012 0.000 0.194 330 E C 2.255 178.774 176.600 -0.135 0.000 0.994 330 E CA 1.370 57.643 56.400 -0.212 0.000 0.801 330 E CB -0.393 29.174 29.700 -0.223 0.000 0.743 330 E HN 0.574 nan 8.360 nan 0.000 0.453 331 A N 1.187 123.956 122.820 -0.084 0.000 1.877 331 A HA -0.111 4.201 4.320 -0.012 0.000 0.216 331 A C 2.439 179.949 177.584 -0.123 0.000 1.186 331 A CA 1.966 53.972 52.037 -0.053 0.000 0.620 331 A CB -0.901 18.086 19.000 -0.023 0.000 0.822 331 A HN 0.446 nan 8.150 nan 0.000 0.443 332 A N -0.632 122.100 122.820 -0.147 0.000 1.933 332 A HA 0.022 4.335 4.320 -0.012 0.000 0.218 332 A C 2.234 179.660 177.584 -0.263 0.000 1.175 332 A CA 1.770 53.709 52.037 -0.163 0.000 0.628 332 A CB -0.886 18.053 19.000 -0.102 0.000 0.814 332 A HN 0.384 nan 8.150 nan 0.000 0.444 333 V N -0.123 119.556 119.914 -0.392 0.000 2.261 333 V HA -0.247 3.866 4.120 -0.012 0.000 0.246 333 V C 3.067 178.859 176.094 -0.504 0.000 1.047 333 V CA 1.953 63.967 62.300 -0.477 0.000 1.015 333 V CB -1.302 30.145 31.823 -0.626 0.000 0.642 333 V HN 0.604 nan 8.190 nan 0.000 0.446 334 A N -0.179 122.416 122.820 -0.375 0.000 1.940 334 A HA -0.284 4.029 4.320 -0.012 0.000 0.219 334 A C 2.316 179.636 177.584 -0.439 0.000 1.176 334 A CA 2.039 53.828 52.037 -0.414 0.000 0.631 334 A CB -0.514 18.326 19.000 -0.266 0.000 0.814 334 A HN 0.692 nan 8.150 nan 0.000 0.446 335 E N 0.070 120.084 120.200 -0.310 0.000 2.031 335 E HA -0.287 4.056 4.350 -0.012 0.000 0.193 335 E C 2.038 178.465 176.600 -0.287 0.000 0.994 335 E CA 1.623 57.872 56.400 -0.253 0.000 0.800 335 E CB -0.332 29.262 29.700 -0.175 0.000 0.752 335 E HN 0.778 nan 8.360 nan 0.000 0.447 336 Q N 0.325 119.942 119.800 -0.305 0.000 2.124 336 Q HA -0.110 4.223 4.340 -0.012 0.000 0.202 336 Q C 2.452 178.226 176.000 -0.376 0.000 0.977 336 Q CA 1.557 57.186 55.803 -0.289 0.000 0.850 336 Q CB -0.024 28.561 28.738 -0.254 0.000 0.901 336 Q HN 0.174 nan 8.270 nan 0.000 0.429 337 V N 1.115 120.690 119.914 -0.565 0.000 2.255 337 V HA -0.305 3.807 4.120 -0.012 0.000 0.247 337 V C 2.113 177.853 176.094 -0.590 0.000 1.051 337 V CA 1.979 63.831 62.300 -0.747 0.000 1.018 337 V CB -0.448 30.498 31.823 -1.463 0.000 0.641 337 V HN 0.223 nan 8.190 nan 0.000 0.445 338 K N 0.204 120.279 120.400 -0.541 0.000 2.034 338 K HA -0.224 4.089 4.320 -0.012 0.000 0.214 338 K C 2.113 178.554 176.600 -0.264 0.000 1.051 338 K CA 1.976 58.044 56.287 -0.365 0.000 0.931 338 K CB -0.455 31.872 32.500 -0.288 0.000 0.715 338 K HN 0.564 nan 8.250 nan 0.000 0.446 339 E N -0.080 119.978 120.200 -0.237 0.000 2.085 339 E HA -0.203 4.140 4.350 -0.012 0.000 0.194 339 E C 2.073 178.574 176.600 -0.165 0.000 0.994 339 E CA 1.327 57.623 56.400 -0.175 0.000 0.801 339 E CB -0.173 29.434 29.700 -0.155 0.000 0.743 339 E HN 0.235 nan 8.360 nan 0.000 0.453 340 L N 0.616 121.718 121.223 -0.201 0.000 2.093 340 L HA -0.166 4.166 4.340 -0.012 0.000 0.208 340 L C 2.475 179.249 176.870 -0.161 0.000 1.085 340 L CA 0.775 55.512 54.840 -0.172 0.000 0.755 340 L CB -0.284 41.658 42.059 -0.196 0.000 0.904 340 L HN 0.138 nan 8.230 nan 0.000 0.435 341 I N -0.498 119.949 120.570 -0.206 0.000 2.226 341 I HA -0.252 3.910 4.170 -0.012 0.000 0.245 341 I C 2.595 178.636 176.117 -0.126 0.000 1.100 341 I CA 1.013 62.204 61.300 -0.182 0.000 1.374 341 I CB -0.251 37.617 38.000 -0.220 0.000 1.057 341 I HN 0.293 nan 8.210 nan 0.000 0.413 342 E N 1.034 121.160 120.200 -0.122 0.000 2.051 342 E HA -0.222 4.121 4.350 -0.012 0.000 0.192 342 E C 2.112 178.672 176.600 -0.066 0.000 0.991 342 E CA 1.179 57.526 56.400 -0.088 0.000 0.799 342 E CB -0.292 29.354 29.700 -0.089 0.000 0.748 342 E HN 0.435 nan 8.360 nan 0.000 0.449 343 K N 0.278 120.637 120.400 -0.070 0.000 2.113 343 K HA -0.165 4.147 4.320 -0.012 0.000 0.208 343 K C 2.138 178.720 176.600 -0.029 0.000 1.047 343 K CA 0.792 57.050 56.287 -0.049 0.000 0.928 343 K CB -0.182 32.285 32.500 -0.055 0.000 0.716 343 K HN -0.009 nan 8.250 nan 0.000 0.446 344 L N 0.976 122.179 121.223 -0.033 0.000 2.156 344 L HA -0.070 4.263 4.340 -0.012 0.000 0.208 344 L C 2.179 179.059 176.870 0.018 0.000 1.095 344 L CA 1.412 56.257 54.840 0.008 0.000 0.770 344 L CB -0.239 41.818 42.059 -0.003 0.000 0.914 344 L HN 0.007 nan 8.230 nan 0.000 0.439 345 R N -1.232 119.259 120.500 -0.015 0.000 2.148 345 R HA -0.129 4.204 4.340 -0.012 0.000 0.227 345 R C 2.013 178.312 176.300 -0.001 0.000 1.103 345 R CA 0.864 56.958 56.100 -0.010 0.000 0.983 345 R CB -0.092 30.189 30.300 -0.032 0.000 0.874 345 R HN 0.260 nan 8.270 nan 0.000 0.451 346 L N -0.128 121.092 121.223 -0.006 0.000 1.955 346 L HA -0.263 4.069 4.340 -0.012 0.000 0.213 346 L C 2.308 179.180 176.870 0.003 0.000 1.072 346 L CA 1.782 56.618 54.840 -0.006 0.000 0.755 346 L CB -0.941 41.111 42.059 -0.011 0.000 0.888 346 L HN 0.263 nan 8.230 nan 0.000 0.432 347 C N -2.123 117.182 119.300 0.009 0.000 2.590 347 C HA 0.171 4.624 4.460 -0.012 0.000 0.272 347 C C 1.193 176.196 174.990 0.022 0.000 1.338 347 C CA -0.121 58.903 59.018 0.011 0.000 1.746 347 C CB -0.389 27.355 27.740 0.007 0.000 2.020 347 C HN 0.409 nan 8.230 nan 0.000 0.531 348 S N 1.423 117.150 115.700 0.045 0.000 2.130 348 S HA 0.190 4.653 4.470 -0.012 0.000 0.165 348 S C -1.833 172.822 174.600 0.092 0.000 1.677 348 S CA -0.499 57.750 58.200 0.081 0.000 1.227 348 S CB 0.765 64.049 63.200 0.141 0.000 1.115 348 S HN 0.372 nan 8.310 nan 0.000 0.452 349 P HA -0.070 nan 4.420 nan 0.000 0.215 349 P C 1.660 178.986 177.300 0.045 0.000 1.157 349 P CA 1.226 64.347 63.100 0.034 0.000 0.863 349 P CB -0.087 31.625 31.700 0.020 0.000 0.787 350 G N -1.126 107.714 108.800 0.067 0.000 2.421 350 G HA2 -0.241 3.711 3.960 -0.012 0.000 0.217 350 G HA3 -0.241 3.711 3.960 -0.012 0.000 0.217 350 G C 1.370 176.342 174.900 0.120 0.000 1.143 350 G CA 0.096 45.239 45.100 0.072 0.000 0.784 350 G HN 0.139 nan 8.290 nan 0.000 0.541 351 F N 2.472 122.411 119.950 -0.019 0.000 2.128 351 F HA 0.177 4.697 4.527 -0.012 0.000 0.295 351 F C 2.750 178.538 175.800 -0.020 0.000 1.100 351 F CA 0.854 58.841 58.000 -0.021 0.000 1.260 351 F CB -0.528 38.458 39.000 -0.023 0.000 1.009 351 F HN 0.214 nan 8.300 nan 0.000 0.476 352 A N 0.544 123.319 122.820 -0.076 0.000 1.917 352 A HA -0.166 4.147 4.320 -0.012 0.000 0.219 352 A C 2.454 179.943 177.584 -0.159 0.000 1.182 352 A CA 2.208 54.142 52.037 -0.172 0.000 0.633 352 A CB -1.614 17.343 19.000 -0.071 0.000 0.819 352 A HN 0.511 nan 8.150 nan 0.000 0.448 353 A N 0.241 123.011 122.820 -0.084 0.000 1.877 353 A HA -0.108 4.205 4.320 -0.012 0.000 0.216 353 A C 2.535 180.073 177.584 -0.076 0.000 1.186 353 A CA 2.476 54.477 52.037 -0.059 0.000 0.620 353 A CB -1.048 17.938 19.000 -0.023 0.000 0.822 353 A HN 1.082 nan 8.150 nan 0.000 0.443 354 S N -0.460 115.181 115.700 -0.098 0.000 2.402 354 S HA -0.104 4.358 4.470 -0.012 0.000 0.229 354 S C 1.730 176.236 174.600 -0.156 0.000 1.021 354 S CA 1.375 59.515 58.200 -0.100 0.000 0.974 354 S CB -0.844 62.324 63.200 -0.054 0.000 0.800 354 S HN 0.237 nan 8.310 nan 0.000 0.484 355 V N 2.200 121.936 119.914 -0.295 0.000 2.358 355 V HA -0.137 3.975 4.120 -0.012 0.000 0.246 355 V C 2.804 178.850 176.094 -0.079 0.000 1.047 355 V CA 2.142 64.287 62.300 -0.258 0.000 1.035 355 V CB -0.849 30.721 31.823 -0.423 0.000 0.658 355 V HN 0.613 nan 8.190 nan 0.000 0.452 356 E N -0.082 120.074 120.200 -0.074 0.000 2.110 356 E HA -0.214 4.129 4.350 -0.012 0.000 0.193 356 E C 2.176 178.823 176.600 0.078 0.000 0.988 356 E CA 1.766 58.179 56.400 0.021 0.000 0.804 356 E CB -0.064 29.627 29.700 -0.016 0.000 0.745 356 E HN 0.624 nan 8.360 nan 0.000 0.458 357 T N 1.252 115.819 114.554 0.023 0.000 2.821 357 T HA -0.140 4.203 4.350 -0.012 0.000 0.267 357 T C 1.706 176.432 174.700 0.044 0.000 1.046 357 T CA 0.933 63.047 62.100 0.023 0.000 1.139 357 T CB -0.203 68.662 68.868 -0.006 0.000 0.871 357 T HN 0.118 nan 8.240 nan 0.000 0.454 358 L N 0.860 122.116 121.223 0.054 0.000 2.017 358 L HA 0.016 4.349 4.340 -0.012 0.000 0.208 358 L C 2.151 179.146 176.870 0.208 0.000 1.073 358 L CA 1.675 56.577 54.840 0.103 0.000 0.745 358 L CB -0.918 41.201 42.059 0.100 0.000 0.894 358 L HN 0.498 nan 8.230 nan 0.000 0.432 359 W N 0.410 121.721 121.300 0.019 0.000 2.338 359 W HA -0.206 4.446 4.660 -0.012 0.000 0.304 359 W C 1.909 178.472 176.519 0.073 0.000 1.212 359 W CA 1.480 58.834 57.345 0.014 0.000 1.264 359 W CB -0.482 28.921 29.460 -0.096 0.000 1.142 359 W HN 0.368 nan 8.180 nan 0.000 0.512 360 G N 0.880 109.678 108.800 -0.004 0.000 2.442 360 G HA2 -0.308 3.645 3.960 -0.012 0.000 0.219 360 G HA3 -0.308 3.645 3.960 -0.012 0.000 0.219 360 G C 1.503 176.357 174.900 -0.078 0.000 1.141 360 G CA 0.888 45.941 45.100 -0.077 0.000 0.763 360 G HN 0.265 nan 8.290 nan 0.000 0.554 361 K N -0.145 120.244 120.400 -0.019 0.000 2.525 361 K HA 0.086 4.398 4.320 -0.012 0.000 0.192 361 K C 1.723 178.345 176.600 0.037 0.000 1.029 361 K CA 0.859 57.150 56.287 0.007 0.000 1.029 361 K CB 0.235 32.752 32.500 0.028 0.000 0.814 361 K HN 0.269 nan 8.250 nan 0.000 0.503 362 T N -1.090 113.451 114.554 -0.021 0.000 3.174 362 T HA -0.021 4.321 4.350 -0.012 0.000 0.252 362 T C -0.311 174.350 174.700 -0.065 0.000 0.984 362 T CA -0.294 61.846 62.100 0.066 0.000 1.113 362 T CB -0.210 68.794 68.868 0.228 0.000 1.088 362 T HN 0.083 nan 8.240 nan 0.000 0.442 363 Y N 4.059 123.925 120.300 -0.723 0.000 2.802 363 Y HA 0.099 4.642 4.550 -0.011 0.000 0.333 363 Y C 0.786 176.536 175.900 -0.251 0.000 1.244 363 Y CA -0.242 57.409 58.100 -0.748 0.000 1.558 363 Y CB -0.303 37.364 38.460 -1.321 0.000 1.233 363 Y HN 0.199 nan 8.280 nan 0.000 0.547 364 K N 3.014 123.155 120.400 -0.432 0.000 3.020 364 K HA -0.298 4.014 4.320 -0.012 0.000 0.266 364 K C -0.041 176.436 176.600 -0.205 0.000 1.067 364 K CA 1.053 57.111 56.287 -0.381 0.000 0.780 364 K CB -0.950 31.177 32.500 -0.622 0.000 1.220 364 K HN 0.870 nan 8.250 nan 0.000 0.483 365 R N 0.697 121.114 120.500 -0.139 0.000 2.640 365 R HA -0.022 4.311 4.340 -0.012 0.000 0.270 365 R C 0.435 176.674 176.300 -0.101 0.000 1.024 365 R CA 0.151 56.192 56.100 -0.098 0.000 1.085 365 R CB 0.397 30.662 30.300 -0.058 0.000 0.963 365 R HN 0.119 nan 8.270 nan 0.000 0.426 366 Q N 1.398 121.150 119.800 -0.080 0.000 2.282 366 Q HA 0.072 4.405 4.340 -0.012 0.000 0.206 366 Q C -0.128 175.834 176.000 -0.064 0.000 0.878 366 Q CA -0.285 55.476 55.803 -0.071 0.000 0.944 366 Q CB 0.300 29.004 28.738 -0.056 0.000 1.100 366 Q HN 0.476 nan 8.270 nan 0.000 0.509 367 K N 0.000 120.362 120.400 -0.063 0.000 2.780 367 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 367 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 367 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 367 K HN 0.000 nan 8.250 nan 0.000 0.543