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 3bhu_1_C DATA FIRST_RESID -1 DATA SEQUENCE GSMENFQKVE KIGEGTYGVV YKARNKLTGE VVALKKIRLD TETEGVPSTA DATA SEQUENCE IREISLLKEL NHPNIVKLLD VIHTENKLYL VFEFLHQDLK KFMDASALTG DATA SEQUENCE IPLPLIKSYL FQLLQGLAFC HSHRVLHRDL KPQNLLINTE GAIKLADFGL DATA SEQUENCE ARAFGVPVRT YXHEVVTLWY RAPEILLGCK YYSTAVDIWS LGCIFAEMVT DATA SEQUENCE RRALFPGDSE IDQLFRIFRT LGTXXXXXXX XXXXXXXXXX XXXXXXXXXF DATA SEQUENCE SKVVPPLDED GRSLLSQMLH YDPNKRISAK AALAHPFFQD VTKPVPHL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 -1 G C 0.000 174.940 174.900 0.067 0.000 0.946 -1 G CA 0.000 45.153 45.100 0.088 0.000 0.502 0 S N 1.186 116.915 115.700 0.048 0.000 2.509 0 S HA 0.637 5.105 4.470 -0.004 0.000 0.297 0 S C 0.912 175.533 174.600 0.035 0.000 1.118 0 S CA -0.789 57.427 58.200 0.027 0.000 1.074 0 S CB 1.090 64.293 63.200 0.005 0.000 1.038 0 S HN 0.500 nan 8.310 nan 0.000 0.498 1 M N 2.363 121.964 119.600 0.002 0.000 2.405 1 M HA 0.211 4.689 4.480 -0.004 0.000 0.292 1 M C 1.373 177.684 176.300 0.017 0.000 1.111 1 M CA 0.127 55.440 55.300 0.022 0.000 0.979 1 M CB -0.756 31.715 32.600 -0.215 0.000 1.426 1 M HN 0.737 nan 8.290 nan 0.000 0.509 2 E N 1.476 121.661 120.200 -0.025 0.000 2.130 2 E HA -0.204 4.143 4.350 -0.004 0.000 0.196 2 E C 1.282 177.822 176.600 -0.100 0.000 0.998 2 E CA 1.335 57.703 56.400 -0.054 0.000 0.806 2 E CB 0.305 29.974 29.700 -0.052 0.000 0.738 2 E HN 0.418 nan 8.360 nan 0.000 0.459 3 N N -0.513 118.072 118.700 -0.191 0.000 2.494 3 N HA -0.034 4.703 4.740 -0.004 0.000 0.182 3 N C -0.577 174.664 175.510 -0.448 0.000 1.076 3 N CA 0.532 53.375 53.050 -0.346 0.000 0.908 3 N CB 0.137 38.339 38.487 -0.474 0.000 0.967 3 N HN 0.032 nan 8.380 nan 0.000 0.449 4 F N 0.789 120.674 119.950 -0.108 0.000 2.408 4 F HA 0.316 4.841 4.527 -0.002 0.000 0.344 4 F C 0.681 176.410 175.800 -0.118 0.000 1.112 4 F CA -1.015 56.914 58.000 -0.117 0.000 1.096 4 F CB 1.231 40.138 39.000 -0.156 0.000 1.129 4 F HN -0.231 nan 8.300 nan 0.000 0.486 5 Q N 3.991 123.841 119.800 0.083 0.000 2.348 5 Q HA 0.307 4.644 4.340 -0.004 0.000 0.265 5 Q C -1.015 174.986 176.000 0.003 0.000 0.998 5 Q CA -0.613 55.197 55.803 0.012 0.000 0.831 5 Q CB 0.984 29.715 28.738 -0.012 0.000 1.251 5 Q HN 0.489 nan 8.270 nan 0.000 0.456 6 K N 2.656 123.031 120.400 -0.042 0.000 2.401 6 K HA 0.114 4.431 4.320 -0.004 0.000 0.278 6 K C 0.097 176.684 176.600 -0.023 0.000 1.018 6 K CA -0.135 56.118 56.287 -0.056 0.000 0.981 6 K CB 1.088 33.495 32.500 -0.155 0.000 0.933 6 K HN 0.511 nan 8.250 nan 0.000 0.477 7 V N 1.970 121.880 119.914 -0.007 0.000 2.690 7 V HA -0.040 4.077 4.120 -0.004 0.000 0.240 7 V C 0.290 176.394 176.094 0.016 0.000 1.078 7 V CA 0.978 63.269 62.300 -0.015 0.000 1.102 7 V CB -0.106 31.680 31.823 -0.062 0.000 0.800 7 V HN 0.967 nan 8.190 nan 0.000 0.479 8 E N -0.372 119.860 120.200 0.054 0.000 2.416 8 E HA 0.342 4.690 4.350 -0.004 0.000 0.280 8 E C -1.070 175.627 176.600 0.161 0.000 1.055 8 E CA -0.928 55.524 56.400 0.087 0.000 0.825 8 E CB 1.719 31.442 29.700 0.039 0.000 1.312 8 E HN 0.088 nan 8.360 nan 0.000 0.452 9 K N 1.775 122.255 120.400 0.134 0.000 2.258 9 K HA 0.284 4.601 4.320 -0.004 0.000 0.284 9 K C 0.102 176.678 176.600 -0.040 0.000 1.051 9 K CA -0.312 55.981 56.287 0.010 0.000 0.923 9 K CB 0.596 33.068 32.500 -0.046 0.000 1.046 9 K HN 0.626 nan 8.250 nan 0.000 0.474 10 I N 2.460 122.985 120.570 -0.075 0.000 2.339 10 I HA 0.133 4.300 4.170 -0.004 0.000 0.245 10 I C 1.240 177.311 176.117 -0.076 0.000 1.096 10 I CA 0.821 62.101 61.300 -0.034 0.000 1.408 10 I CB 0.114 38.126 38.000 0.020 0.000 1.092 10 I HN 0.909 nan 8.210 nan 0.000 0.423 11 G N 0.094 108.813 108.800 -0.134 0.000 2.335 11 G HA2 0.272 4.229 3.960 -0.004 0.000 0.291 11 G HA3 0.272 4.229 3.960 -0.004 0.000 0.291 11 G C -1.638 173.164 174.900 -0.163 0.000 1.261 11 G CA -0.652 44.372 45.100 -0.127 0.000 0.871 11 G HN 0.078 nan 8.290 nan 0.000 0.491 12 E N -0.134 119.988 120.200 -0.129 0.000 2.220 12 E HA 0.519 4.867 4.350 -0.004 0.000 0.256 12 E C 0.600 177.131 176.600 -0.115 0.000 0.881 12 E CA -0.419 55.904 56.400 -0.129 0.000 0.766 12 E CB 1.841 31.482 29.700 -0.098 0.000 1.187 12 E HN 0.760 nan 8.360 nan 0.000 0.419 13 G N 1.010 109.722 108.800 -0.147 0.000 2.468 13 G HA2 -0.082 3.876 3.960 -0.004 0.000 0.264 13 G HA3 -0.082 3.876 3.960 -0.004 0.000 0.264 13 G C 0.907 175.768 174.900 -0.066 0.000 1.460 13 G CA -0.143 44.875 45.100 -0.137 0.000 1.060 13 G HN 0.467 nan 8.290 nan 0.000 0.543 14 T N -0.256 114.293 114.554 -0.008 0.000 2.918 14 T HA 0.031 4.378 4.350 -0.004 0.000 0.271 14 T C -0.081 174.776 174.700 0.262 0.000 1.104 14 T CA 2.264 64.440 62.100 0.127 0.000 1.114 14 T CB -0.787 68.210 68.868 0.215 0.000 0.855 14 T HN 0.706 nan 8.240 nan 0.000 0.518 15 Y N -4.416 115.865 120.300 -0.032 0.000 2.860 15 Y HA 0.474 5.021 4.550 -0.004 0.000 0.389 15 Y C 0.332 176.219 175.900 -0.021 0.000 1.143 15 Y CA -0.934 57.151 58.100 -0.026 0.000 1.330 15 Y CB 0.300 38.750 38.460 -0.017 0.000 1.481 15 Y HN -0.158 nan 8.280 nan 0.000 0.511 16 G N 0.951 109.582 108.800 -0.283 0.000 2.765 16 G HA2 0.483 4.440 3.960 -0.004 0.000 0.218 16 G HA3 0.483 4.440 3.960 -0.004 0.000 0.218 16 G C -0.703 174.124 174.900 -0.121 0.000 1.271 16 G CA 0.379 45.446 45.100 -0.056 0.000 0.865 16 G HN 0.743 nan 8.290 nan 0.000 0.604 17 V N 0.528 120.351 119.914 -0.152 0.000 2.760 17 V HA 0.564 4.682 4.120 -0.004 0.000 0.309 17 V C -0.902 175.017 176.094 -0.292 0.000 1.077 17 V CA -0.750 61.410 62.300 -0.233 0.000 0.910 17 V CB 2.092 33.765 31.823 -0.249 0.000 1.008 17 V HN 0.139 nan 8.190 nan 0.000 0.424 18 V N 4.368 124.066 119.914 -0.359 0.000 2.459 18 V HA 0.574 4.692 4.120 -0.004 0.000 0.295 18 V C -1.151 174.731 176.094 -0.354 0.000 1.029 18 V CA -0.675 61.483 62.300 -0.238 0.000 0.874 18 V CB 1.470 33.218 31.823 -0.125 0.000 0.985 18 V HN 0.770 nan 8.190 nan 0.000 0.438 19 Y N 2.181 122.506 120.300 0.042 0.000 2.485 19 Y HA 0.507 5.055 4.550 -0.004 0.000 0.345 19 Y C 0.251 176.167 175.900 0.028 0.000 0.998 19 Y CA -0.934 57.184 58.100 0.031 0.000 1.059 19 Y CB 1.753 40.230 38.460 0.027 0.000 1.234 19 Y HN 0.496 nan 8.280 nan 0.000 0.461 20 K N 2.063 122.555 120.400 0.152 0.000 2.276 20 K HA 0.767 5.084 4.320 -0.004 0.000 0.283 20 K C -0.964 175.624 176.600 -0.019 0.000 1.044 20 K CA -0.128 56.146 56.287 -0.021 0.000 0.944 20 K CB 0.429 32.810 32.500 -0.198 0.000 1.012 20 K HN 0.845 nan 8.250 nan 0.000 0.472 21 A N 4.092 126.880 122.820 -0.053 0.000 2.569 21 A HA 0.611 4.928 4.320 -0.004 0.000 0.290 21 A C -1.429 176.168 177.584 0.023 0.000 1.136 21 A CA -0.902 51.131 52.037 -0.007 0.000 0.710 21 A CB 1.583 20.583 19.000 -0.000 0.000 1.303 21 A HN 0.806 nan 8.150 nan 0.000 0.413 22 R N 1.125 121.674 120.500 0.082 0.000 2.561 22 R HA 0.297 4.635 4.340 -0.004 0.000 0.297 22 R C -1.160 175.204 176.300 0.107 0.000 0.969 22 R CA -0.671 55.473 56.100 0.075 0.000 0.879 22 R CB 1.169 31.469 30.300 -0.001 0.000 1.178 22 R HN 0.818 nan 8.270 nan 0.000 0.445 23 N N 3.315 122.052 118.700 0.062 0.000 2.431 23 N HA -0.012 4.726 4.740 -0.004 0.000 0.265 23 N C 0.011 175.434 175.510 -0.145 0.000 1.184 23 N CA 0.395 53.336 53.050 -0.182 0.000 0.943 23 N CB 1.139 39.516 38.487 -0.184 0.000 1.080 23 N HN 0.588 nan 8.380 nan 0.000 0.477 24 K N 2.975 123.268 120.400 -0.178 0.000 2.280 24 K HA -0.023 4.295 4.320 -0.004 0.000 0.202 24 K C 1.486 178.021 176.600 -0.108 0.000 1.047 24 K CA 1.027 57.243 56.287 -0.117 0.000 0.942 24 K CB 0.280 32.712 32.500 -0.114 0.000 0.739 24 K HN 0.531 nan 8.250 nan 0.000 0.457 25 L N -0.435 120.704 121.223 -0.141 0.000 2.253 25 L HA -0.039 4.298 4.340 -0.004 0.000 0.205 25 L C 2.341 179.162 176.870 -0.082 0.000 1.078 25 L CA 1.208 55.983 54.840 -0.109 0.000 0.805 25 L CB -0.158 41.825 42.059 -0.126 0.000 0.963 25 L HN 0.291 nan 8.230 nan 0.000 0.459 26 T N -4.785 109.717 114.554 -0.086 0.000 3.014 26 T HA 0.231 4.579 4.350 -0.004 0.000 0.250 26 T C 1.491 176.173 174.700 -0.031 0.000 1.060 26 T CA 0.627 62.696 62.100 -0.051 0.000 1.040 26 T CB 0.866 69.707 68.868 -0.045 0.000 0.971 26 T HN 0.387 nan 8.240 nan 0.000 0.497 27 G N 1.375 110.154 108.800 -0.035 0.000 2.199 27 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.254 27 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.254 27 G C -0.113 174.791 174.900 0.006 0.000 0.982 27 G CA 0.252 45.342 45.100 -0.016 0.000 0.632 27 G HN 0.870 nan 8.290 nan 0.000 0.529 28 E N 0.573 120.785 120.200 0.019 0.000 2.414 28 E HA 0.357 4.704 4.350 -0.004 0.000 0.263 28 E C 0.198 176.843 176.600 0.077 0.000 1.000 28 E CA -0.216 56.218 56.400 0.057 0.000 0.914 28 E CB 0.595 30.340 29.700 0.075 0.000 0.948 28 E HN 0.175 nan 8.360 nan 0.000 0.444 29 V N 6.030 125.990 119.914 0.076 0.000 2.407 29 V HA 0.277 4.395 4.120 -0.004 0.000 0.278 29 V C 0.271 176.441 176.094 0.127 0.000 1.037 29 V CA -0.406 61.916 62.300 0.037 0.000 0.900 29 V CB 0.927 32.715 31.823 -0.058 0.000 0.983 29 V HN 0.559 nan 8.190 nan 0.000 0.459 30 V N 2.176 122.153 119.914 0.104 0.000 3.126 30 V HA 1.042 5.159 4.120 -0.004 0.000 0.314 30 V C -0.101 176.104 176.094 0.185 0.000 1.138 30 V CA -1.021 61.379 62.300 0.167 0.000 1.034 30 V CB 2.054 33.934 31.823 0.095 0.000 1.075 30 V HN 0.998 nan 8.190 nan 0.000 0.442 31 A N 2.352 125.328 122.820 0.261 0.000 2.303 31 A HA 0.842 5.159 4.320 -0.004 0.000 0.320 31 A C -0.648 177.056 177.584 0.199 0.000 1.192 31 A CA -0.677 51.517 52.037 0.262 0.000 0.821 31 A CB 0.607 19.791 19.000 0.307 0.000 1.188 31 A HN 0.950 nan 8.150 nan 0.000 0.492 32 L N 2.573 123.891 121.223 0.158 0.000 2.265 32 L HA 0.409 4.747 4.340 -0.004 0.000 0.289 32 L C 0.433 177.451 176.870 0.247 0.000 1.033 32 L CA -0.339 54.595 54.840 0.158 0.000 0.814 32 L CB 1.300 43.428 42.059 0.115 0.000 1.203 32 L HN 0.711 nan 8.230 nan 0.000 0.423 33 K N 4.702 125.232 120.400 0.217 0.000 2.263 33 K HA 0.195 4.512 4.320 -0.004 0.000 0.282 33 K C -0.441 176.178 176.600 0.032 0.000 1.089 33 K CA -0.554 55.799 56.287 0.110 0.000 0.907 33 K CB 0.638 33.237 32.500 0.166 0.000 1.148 33 K HN 0.347 nan 8.250 nan 0.000 0.470 34 K N 5.979 126.380 120.400 0.002 0.000 2.211 34 K HA 0.280 4.597 4.320 -0.004 0.000 0.275 34 K C -0.938 175.570 176.600 -0.154 0.000 1.024 34 K CA -0.449 55.730 56.287 -0.181 0.000 0.887 34 K CB 0.603 33.078 32.500 -0.042 0.000 1.084 34 K HN 0.609 nan 8.250 nan 0.000 0.463 35 I N 4.152 124.616 120.570 -0.177 0.000 2.439 35 I HA 0.262 4.429 4.170 -0.004 0.000 0.285 35 I C -0.153 175.926 176.117 -0.063 0.000 1.021 35 I CA -0.999 60.285 61.300 -0.027 0.000 1.091 35 I CB 1.757 39.826 38.000 0.114 0.000 1.242 35 I HN 0.399 nan 8.210 nan 0.000 0.439 36 R N 6.074 126.557 120.500 -0.028 0.000 2.389 36 R HA 0.493 4.831 4.340 -0.004 0.000 0.295 36 R C -1.054 175.243 176.300 -0.004 0.000 1.075 36 R CA -0.043 56.041 56.100 -0.027 0.000 1.005 36 R CB 0.467 30.761 30.300 -0.011 0.000 0.987 36 R HN 0.551 nan 8.270 nan 0.000 0.452 37 L N 3.288 124.508 121.223 -0.005 0.000 2.350 37 L HA 0.282 4.620 4.340 -0.004 0.000 0.275 37 L C -0.029 176.846 176.870 0.008 0.000 1.099 37 L CA -0.379 54.465 54.840 0.007 0.000 0.808 37 L CB 1.221 43.289 42.059 0.015 0.000 1.149 37 L HN 0.531 nan 8.230 nan 0.000 0.442 38 D N 1.243 121.647 120.400 0.008 0.000 2.631 38 D HA 0.044 4.682 4.640 -0.004 0.000 0.227 38 D C 1.397 177.702 176.300 0.008 0.000 1.146 38 D CA 0.064 54.068 54.000 0.007 0.000 1.009 38 D CB 0.828 41.630 40.800 0.003 0.000 1.057 38 D HN 0.631 nan 8.370 nan 0.000 0.509 39 T N -1.838 112.722 114.554 0.011 0.000 3.051 39 T HA -0.108 4.239 4.350 -0.004 0.000 0.269 39 T C 1.087 175.793 174.700 0.010 0.000 1.127 39 T CA 0.785 62.892 62.100 0.012 0.000 1.107 39 T CB 0.176 69.053 68.868 0.015 0.000 0.898 39 T HN 0.023 nan 8.240 nan 0.000 0.517 40 E N -0.195 120.009 120.200 0.008 0.000 2.583 40 E HA 0.294 4.641 4.350 -0.004 0.000 0.213 40 E C 1.114 177.717 176.600 0.005 0.000 0.989 40 E CA 0.005 56.409 56.400 0.007 0.000 0.991 40 E CB 0.967 30.671 29.700 0.007 0.000 1.040 40 E HN 0.450 nan 8.360 nan 0.000 0.481 41 T N -0.800 113.756 114.554 0.005 0.000 3.216 41 T HA 0.175 4.522 4.350 -0.004 0.000 0.167 41 T C 0.930 175.631 174.700 0.002 0.000 0.905 41 T CA -0.212 61.890 62.100 0.003 0.000 1.042 41 T CB 0.174 69.044 68.868 0.003 0.000 1.787 41 T HN -0.082 nan 8.240 nan 0.000 0.355 42 E N 0.274 120.475 120.200 0.001 0.000 2.447 42 E HA 0.394 4.742 4.350 -0.004 0.000 0.204 42 E C 1.028 177.626 176.600 -0.002 0.000 0.977 42 E CA 0.333 56.731 56.400 -0.002 0.000 0.950 42 E CB 0.759 30.456 29.700 -0.006 0.000 0.975 42 E HN 0.639 nan 8.360 nan 0.000 0.496 43 G N 1.152 109.952 108.800 0.001 0.000 2.525 43 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.248 43 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.248 43 G C -0.081 174.819 174.900 0.001 0.000 1.238 43 G CA -0.314 44.789 45.100 0.004 0.000 0.926 43 G HN 0.088 nan 8.290 nan 0.000 0.574 44 V N 4.057 123.973 119.914 0.004 0.000 2.479 44 V HA 0.392 4.509 4.120 -0.004 0.000 0.281 44 V C -0.956 175.122 176.094 -0.028 0.000 1.031 44 V CA -0.216 62.084 62.300 -0.001 0.000 1.038 44 V CB 0.830 32.663 31.823 0.016 0.000 0.981 44 V HN 0.718 nan 8.190 nan 0.000 0.478 45 P HA 0.110 nan 4.420 nan 0.000 0.271 45 P C 0.921 178.143 177.300 -0.130 0.000 1.218 45 P CA -0.120 62.918 63.100 -0.102 0.000 0.780 45 P CB 0.922 32.529 31.700 -0.155 0.000 0.901 46 S N 1.269 116.901 115.700 -0.113 0.000 2.400 46 S HA -0.192 4.275 4.470 -0.004 0.000 0.232 46 S C 1.748 176.259 174.600 -0.148 0.000 1.025 46 S CA 1.852 59.994 58.200 -0.096 0.000 0.993 46 S CB -1.863 61.300 63.200 -0.063 0.000 0.808 46 S HN 0.665 nan 8.310 nan 0.000 0.478 47 T N 0.749 115.143 114.554 -0.267 0.000 2.746 47 T HA 0.045 4.392 4.350 -0.004 0.000 0.267 47 T C 2.020 176.460 174.700 -0.433 0.000 1.039 47 T CA 1.232 63.089 62.100 -0.406 0.000 1.142 47 T CB -0.998 67.453 68.868 -0.695 0.000 0.866 47 T HN 0.578 nan 8.240 nan 0.000 0.444 48 A N 1.400 123.931 122.820 -0.482 0.000 1.898 48 A HA 0.139 4.457 4.320 -0.004 0.000 0.216 48 A C 2.415 179.999 177.584 0.000 0.000 1.181 48 A CA 1.301 53.273 52.037 -0.109 0.000 0.620 48 A CB -0.852 18.145 19.000 -0.004 0.000 0.819 48 A HN 0.569 nan 8.150 nan 0.000 0.442 49 I N -0.803 119.744 120.570 -0.037 0.000 2.179 49 I HA -0.289 3.879 4.170 -0.004 0.000 0.242 49 I C 2.827 178.951 176.117 0.012 0.000 1.088 49 I CA 1.538 62.836 61.300 -0.003 0.000 1.357 49 I CB -0.288 37.704 38.000 -0.013 0.000 1.051 49 I HN 0.284 nan 8.210 nan 0.000 0.409 50 R N 0.278 120.778 120.500 0.000 0.000 2.073 50 R HA -0.221 4.116 4.340 -0.004 0.000 0.234 50 R C 2.264 178.609 176.300 0.074 0.000 1.134 50 R CA 1.808 57.924 56.100 0.027 0.000 0.952 50 R CB -0.422 29.886 30.300 0.014 0.000 0.850 50 R HN 0.410 nan 8.270 nan 0.000 0.433 51 E N 1.123 121.390 120.200 0.110 0.000 2.038 51 E HA -0.212 4.135 4.350 -0.004 0.000 0.195 51 E C 1.942 178.624 176.600 0.137 0.000 1.000 51 E CA 1.480 57.999 56.400 0.198 0.000 0.803 51 E CB -0.093 29.808 29.700 0.335 0.000 0.750 51 E HN 0.253 nan 8.360 nan 0.000 0.448 52 I N 1.251 121.889 120.570 0.112 0.000 2.127 52 I HA -0.326 3.841 4.170 -0.004 0.000 0.241 52 I C 2.814 178.947 176.117 0.025 0.000 1.075 52 I CA 1.557 62.889 61.300 0.053 0.000 1.334 52 I CB -0.591 37.428 38.000 0.032 0.000 1.040 52 I HN 0.253 nan 8.210 nan 0.000 0.405 53 S N 1.393 117.111 115.700 0.029 0.000 2.368 53 S HA -0.140 4.328 4.470 -0.004 0.000 0.225 53 S C 1.980 176.584 174.600 0.008 0.000 1.030 53 S CA 1.119 59.329 58.200 0.018 0.000 0.999 53 S CB -0.879 62.332 63.200 0.019 0.000 0.844 53 S HN 0.428 nan 8.310 nan 0.000 0.459 54 L N -0.217 121.013 121.223 0.012 0.000 2.131 54 L HA 0.127 4.465 4.340 -0.004 0.000 0.206 54 L C 2.396 179.216 176.870 -0.084 0.000 1.087 54 L CA 0.421 55.256 54.840 -0.008 0.000 0.767 54 L CB -0.451 41.635 42.059 0.047 0.000 0.917 54 L HN 0.276 nan 8.230 nan 0.000 0.441 55 L N -0.005 121.150 121.223 -0.113 0.000 2.291 55 L HA -0.090 4.247 4.340 -0.004 0.000 0.214 55 L C 2.326 179.149 176.870 -0.078 0.000 1.120 55 L CA 1.488 56.228 54.840 -0.168 0.000 0.799 55 L CB -0.700 41.296 42.059 -0.106 0.000 0.925 55 L HN 0.138 nan 8.230 nan 0.000 0.446 56 K N -0.767 119.608 120.400 -0.043 0.000 2.211 56 K HA -0.131 4.187 4.320 -0.004 0.000 0.203 56 K C 1.803 178.394 176.600 -0.016 0.000 1.050 56 K CA 1.042 57.313 56.287 -0.027 0.000 0.945 56 K CB 0.138 32.630 32.500 -0.013 0.000 0.732 56 K HN 0.423 nan 8.250 nan 0.000 0.451 57 E N 0.466 120.657 120.200 -0.015 0.000 2.060 57 E HA -0.002 4.346 4.350 -0.004 0.000 0.189 57 E C 0.108 176.720 176.600 0.019 0.000 0.974 57 E CA 0.281 56.686 56.400 0.008 0.000 0.808 57 E CB 0.205 29.912 29.700 0.011 0.000 0.768 57 E HN 0.137 nan 8.360 nan 0.000 0.453 58 L N 2.922 124.140 121.223 -0.008 0.000 2.385 58 L HA 0.135 4.472 4.340 -0.004 0.000 0.285 58 L C -0.718 176.150 176.870 -0.003 0.000 1.125 58 L CA -0.099 54.775 54.840 0.056 0.000 0.890 58 L CB -0.162 41.883 42.059 -0.023 0.000 1.251 58 L HN -0.025 nan 8.230 nan 0.000 0.445 59 N N 2.005 120.712 118.700 0.012 0.000 2.501 59 N HA 0.408 5.145 4.740 -0.004 0.000 0.245 59 N C -0.900 174.391 175.510 -0.364 0.000 0.974 59 N CA -0.537 52.443 53.050 -0.117 0.000 0.941 59 N CB 0.789 39.247 38.487 -0.047 0.000 1.122 59 N HN 0.439 nan 8.380 nan 0.000 0.507 60 H N 1.215 119.973 119.070 -0.519 0.000 2.974 60 H HA 0.313 4.867 4.556 -0.004 0.000 0.366 60 H C -2.103 173.017 175.328 -0.347 0.000 1.155 60 H CA -1.751 53.898 56.048 -0.666 0.000 1.186 60 H CB 1.851 30.951 29.762 -1.103 0.000 1.799 60 H HN 0.234 nan 8.280 nan 0.000 0.541 61 P HA -0.130 nan 4.420 nan 0.000 0.217 61 P C -0.242 176.964 177.300 -0.156 0.000 1.148 61 P CA 1.530 64.411 63.100 -0.365 0.000 0.834 61 P CB 0.181 31.619 31.700 -0.435 0.000 0.783 62 N N -1.275 117.446 118.700 0.036 0.000 2.279 62 N HA 0.237 4.974 4.740 -0.004 0.000 0.226 62 N C -0.182 175.365 175.510 0.061 0.000 1.126 62 N CA -0.051 53.052 53.050 0.088 0.000 0.846 62 N CB 0.166 38.711 38.487 0.097 0.000 1.050 62 N HN 0.145 nan 8.380 nan 0.000 0.502 63 I N 0.349 120.940 120.570 0.036 0.000 2.499 63 I HA 0.188 4.356 4.170 -0.004 0.000 0.288 63 I C -0.247 175.866 176.117 -0.007 0.000 1.048 63 I CA -1.160 60.159 61.300 0.032 0.000 1.062 63 I CB 2.357 40.353 38.000 -0.006 0.000 1.238 63 I HN -0.189 nan 8.210 nan 0.000 0.426 64 V N 6.979 126.901 119.914 0.014 0.000 2.644 64 V HA -0.049 4.068 4.120 -0.004 0.000 0.305 64 V C 0.498 176.632 176.094 0.066 0.000 1.053 64 V CA 0.540 62.842 62.300 0.005 0.000 1.186 64 V CB 0.646 32.427 31.823 -0.070 0.000 0.895 64 V HN 0.652 nan 8.190 nan 0.000 0.490 65 K N 5.870 126.331 120.400 0.101 0.000 2.276 65 K HA 0.274 4.591 4.320 -0.004 0.000 0.285 65 K C -0.673 176.061 176.600 0.224 0.000 1.062 65 K CA -0.729 55.627 56.287 0.114 0.000 0.918 65 K CB 0.934 33.460 32.500 0.043 0.000 1.055 65 K HN 0.609 nan 8.250 nan 0.000 0.477 66 L N 6.455 127.752 121.223 0.124 0.000 2.278 66 L HA 0.146 4.484 4.340 -0.004 0.000 0.287 66 L C 0.408 177.205 176.870 -0.122 0.000 1.072 66 L CA 0.380 55.149 54.840 -0.119 0.000 0.819 66 L CB 0.647 42.607 42.059 -0.166 0.000 1.176 66 L HN 0.779 nan 8.230 nan 0.000 0.435 67 L N 2.847 123.977 121.223 -0.155 0.000 2.253 67 L HA 0.333 4.670 4.340 -0.004 0.000 0.205 67 L C 0.145 176.971 176.870 -0.074 0.000 1.078 67 L CA 0.342 55.140 54.840 -0.069 0.000 0.805 67 L CB -0.024 42.026 42.059 -0.015 0.000 0.963 67 L HN 0.629 nan 8.230 nan 0.000 0.459 68 D N -1.892 118.427 120.400 -0.136 0.000 2.623 68 D HA 0.403 5.041 4.640 -0.004 0.000 0.241 68 D C -1.512 174.694 176.300 -0.156 0.000 1.241 68 D CA -0.208 53.736 54.000 -0.092 0.000 0.788 68 D CB 2.915 43.706 40.800 -0.015 0.000 1.413 68 D HN -0.354 nan 8.370 nan 0.000 0.429 69 V N 2.544 122.393 119.914 -0.109 0.000 2.482 69 V HA 0.502 4.620 4.120 -0.004 0.000 0.295 69 V C -0.217 175.784 176.094 -0.155 0.000 1.026 69 V CA -0.548 61.651 62.300 -0.169 0.000 0.856 69 V CB 1.450 33.163 31.823 -0.183 0.000 1.001 69 V HN 0.418 nan 8.190 nan 0.000 0.424 70 I N 4.925 125.417 120.570 -0.130 0.000 2.355 70 I HA 0.471 4.639 4.170 -0.004 0.000 0.288 70 I C -0.119 175.986 176.117 -0.021 0.000 0.999 70 I CA -0.403 60.892 61.300 -0.008 0.000 1.163 70 I CB 1.190 39.224 38.000 0.057 0.000 1.316 70 I HN 0.646 nan 8.210 nan 0.000 0.454 71 H N 3.284 122.406 119.070 0.087 0.000 2.499 71 H HA 0.742 5.295 4.556 -0.004 0.000 0.352 71 H C 0.262 175.644 175.328 0.090 0.000 1.237 71 H CA -0.349 55.744 56.048 0.076 0.000 1.343 71 H CB 1.267 31.056 29.762 0.046 0.000 1.578 71 H HN 0.622 nan 8.280 nan 0.000 0.577 72 T N -3.026 111.657 114.554 0.215 0.000 2.645 72 T HA 0.185 4.533 4.350 -0.004 0.000 0.300 72 T C 0.869 175.634 174.700 0.107 0.000 1.210 72 T CA -1.001 61.185 62.100 0.142 0.000 1.034 72 T CB 1.411 70.357 68.868 0.131 0.000 1.537 72 T HN 0.562 nan 8.240 nan 0.000 0.492 73 E N 0.465 120.709 120.200 0.073 0.000 2.051 73 E HA -0.146 4.202 4.350 -0.004 0.000 0.192 73 E C 1.175 177.804 176.600 0.049 0.000 0.991 73 E CA 1.679 58.110 56.400 0.052 0.000 0.799 73 E CB -0.116 29.607 29.700 0.038 0.000 0.748 73 E HN 0.554 nan 8.360 nan 0.000 0.449 74 N N -0.891 117.838 118.700 0.048 0.000 2.332 74 N HA 0.084 4.822 4.740 -0.004 0.000 0.190 74 N C -0.485 175.034 175.510 0.015 0.000 1.117 74 N CA 0.172 53.240 53.050 0.032 0.000 0.883 74 N CB 0.905 39.409 38.487 0.028 0.000 1.089 74 N HN -0.149 nan 8.380 nan 0.000 0.480 75 K N 0.544 120.955 120.400 0.019 0.000 2.316 75 K HA 0.453 4.770 4.320 -0.004 0.000 0.251 75 K C -1.624 174.932 176.600 -0.074 0.000 0.934 75 K CA -0.851 55.398 56.287 -0.064 0.000 0.802 75 K CB 2.429 34.874 32.500 -0.091 0.000 1.171 75 K HN -0.166 nan 8.250 nan 0.000 0.426 76 L N 3.275 124.387 121.223 -0.186 0.000 2.333 76 L HA 0.429 4.767 4.340 -0.004 0.000 0.280 76 L C -1.745 174.950 176.870 -0.292 0.000 1.004 76 L CA -0.383 54.365 54.840 -0.153 0.000 0.820 76 L CB 0.807 42.818 42.059 -0.080 0.000 1.247 76 L HN 0.493 nan 8.230 nan 0.000 0.416 77 Y N 5.155 125.400 120.300 -0.092 0.000 2.335 77 Y HA 0.545 5.093 4.550 -0.003 0.000 0.338 77 Y C -0.425 175.371 175.900 -0.175 0.000 0.977 77 Y CA -0.740 57.296 58.100 -0.107 0.000 1.114 77 Y CB 1.557 39.940 38.460 -0.127 0.000 1.182 77 Y HN 0.313 nan 8.280 nan 0.000 0.463 78 L N 4.892 126.092 121.223 -0.039 0.000 2.264 78 L HA 0.491 4.828 4.340 -0.004 0.000 0.289 78 L C -0.658 176.007 176.870 -0.343 0.000 1.044 78 L CA -1.054 53.629 54.840 -0.261 0.000 0.807 78 L CB 0.945 42.819 42.059 -0.309 0.000 1.192 78 L HN 0.319 nan 8.230 nan 0.000 0.425 79 V N 4.056 123.719 119.914 -0.418 0.000 2.385 79 V HA 0.353 4.471 4.120 -0.004 0.000 0.269 79 V C -0.070 175.770 176.094 -0.422 0.000 1.043 79 V CA -0.111 61.986 62.300 -0.339 0.000 0.906 79 V CB 0.655 32.318 31.823 -0.266 0.000 0.995 79 V HN 0.392 nan 8.190 nan 0.000 0.467 80 F N 2.090 122.029 119.950 -0.018 0.000 2.541 80 F HA 0.477 5.002 4.527 -0.004 0.000 0.331 80 F C 0.795 176.619 175.800 0.041 0.000 1.057 80 F CA -1.200 56.804 58.000 0.007 0.000 0.975 80 F CB 1.102 40.106 39.000 0.007 0.000 1.246 80 F HN 0.607 nan 8.300 nan 0.000 0.484 81 E N 0.815 121.171 120.200 0.260 0.000 2.413 81 E HA 0.067 4.415 4.350 -0.004 0.000 0.263 81 E C -1.099 175.628 176.600 0.212 0.000 1.015 81 E CA -0.310 56.202 56.400 0.187 0.000 0.916 81 E CB 0.565 30.332 29.700 0.112 0.000 0.947 81 E HN 0.451 nan 8.360 nan 0.000 0.440 82 F N 3.561 123.554 119.950 0.072 0.000 2.427 82 F HA 0.353 4.878 4.527 -0.004 0.000 0.352 82 F C -1.190 174.630 175.800 0.033 0.000 1.100 82 F CA -0.638 57.392 58.000 0.050 0.000 1.191 82 F CB 0.521 39.553 39.000 0.053 0.000 1.128 82 F HN 0.402 nan 8.300 nan 0.000 0.533 83 L N 5.980 126.700 121.223 -0.839 0.000 2.346 83 L HA 0.288 4.626 4.340 -0.004 0.000 0.274 83 L C 0.929 177.149 176.870 -1.084 0.000 1.007 83 L CA -0.598 53.816 54.840 -0.712 0.000 0.818 83 L CB 1.578 43.417 42.059 -0.366 0.000 1.284 83 L HN 0.744 nan 8.230 nan 0.000 0.424 84 H N 1.365 120.060 119.070 -0.625 0.000 2.319 84 H HA -0.107 4.447 4.556 -0.004 0.000 0.299 84 H C 0.196 175.382 175.328 -0.236 0.000 1.092 84 H CA 2.185 58.029 56.048 -0.340 0.000 1.302 84 H CB 0.457 30.163 29.762 -0.094 0.000 1.373 84 H HN 0.668 nan 8.280 nan 0.000 0.497 85 Q N -0.408 119.265 119.800 -0.211 0.000 2.738 85 Q HA 0.208 4.545 4.340 -0.004 0.000 0.301 85 Q C -1.645 174.268 176.000 -0.145 0.000 0.901 85 Q CA -0.692 55.006 55.803 -0.175 0.000 0.756 85 Q CB 1.443 30.141 28.738 -0.066 0.000 1.463 85 Q HN 0.352 nan 8.270 nan 0.000 0.432 86 D N -0.018 120.321 120.400 -0.102 0.000 2.294 86 D HA 0.254 4.892 4.640 -0.004 0.000 0.250 86 D C 0.641 176.919 176.300 -0.036 0.000 1.058 86 D CA -0.843 53.097 54.000 -0.100 0.000 0.950 86 D CB 1.190 41.935 40.800 -0.092 0.000 1.158 86 D HN 0.495 nan 8.370 nan 0.000 0.453 87 L N 0.844 122.027 121.223 -0.066 0.000 2.079 87 L HA -0.154 4.183 4.340 -0.004 0.000 0.210 87 L C 1.976 178.918 176.870 0.121 0.000 1.081 87 L CA 1.787 56.639 54.840 0.020 0.000 0.752 87 L CB -0.672 41.356 42.059 -0.051 0.000 0.896 87 L HN 0.482 nan 8.230 nan 0.000 0.433 88 K N 0.281 120.716 120.400 0.059 0.000 2.032 88 K HA -0.197 4.121 4.320 -0.004 0.000 0.209 88 K C 2.140 178.791 176.600 0.086 0.000 1.048 88 K CA 1.715 58.047 56.287 0.075 0.000 0.927 88 K CB -0.204 32.323 32.500 0.045 0.000 0.712 88 K HN 0.408 nan 8.250 nan 0.000 0.441 89 K N -0.761 119.686 120.400 0.077 0.000 2.097 89 K HA -0.138 4.179 4.320 -0.004 0.000 0.206 89 K C 2.148 178.823 176.600 0.125 0.000 1.049 89 K CA 1.205 57.540 56.287 0.080 0.000 0.933 89 K CB -0.274 32.261 32.500 0.057 0.000 0.717 89 K HN 0.069 nan 8.250 nan 0.000 0.442 90 F N 1.714 121.673 119.950 0.015 0.000 2.102 90 F HA -0.155 4.370 4.527 -0.004 0.000 0.298 90 F C 2.095 177.926 175.800 0.051 0.000 1.105 90 F CA 1.453 59.467 58.000 0.023 0.000 1.239 90 F CB -0.130 38.881 39.000 0.018 0.000 0.991 90 F HN -0.085 nan 8.300 nan 0.000 0.474 91 M N -0.132 119.496 119.600 0.046 0.000 2.117 91 M HA -0.224 4.253 4.480 -0.004 0.000 0.262 91 M C 1.811 178.079 176.300 -0.055 0.000 1.065 91 M CA 1.838 57.123 55.300 -0.025 0.000 1.114 91 M CB -0.623 32.031 32.600 0.089 0.000 1.361 91 M HN 0.032 nan 8.290 nan 0.000 0.408 92 D N 0.593 120.989 120.400 -0.005 0.000 2.117 92 D HA -0.100 4.537 4.640 -0.004 0.000 0.197 92 D C 1.959 178.241 176.300 -0.029 0.000 0.987 92 D CA 1.651 55.650 54.000 -0.001 0.000 0.829 92 D CB -0.211 40.605 40.800 0.027 0.000 0.961 92 D HN 0.339 nan 8.370 nan 0.000 0.460 93 A N 0.184 122.974 122.820 -0.050 0.000 2.019 93 A HA -0.095 4.222 4.320 -0.004 0.000 0.219 93 A C 2.130 179.663 177.584 -0.085 0.000 1.164 93 A CA 1.346 53.352 52.037 -0.052 0.000 0.644 93 A CB -0.132 18.848 19.000 -0.034 0.000 0.805 93 A HN 0.142 nan 8.150 nan 0.000 0.449 94 S N -0.569 115.031 115.700 -0.167 0.000 2.577 94 S HA 0.390 4.857 4.470 -0.004 0.000 0.219 94 S C 1.814 176.372 174.600 -0.070 0.000 0.962 94 S CA 0.335 58.461 58.200 -0.124 0.000 0.921 94 S CB 0.175 63.226 63.200 -0.248 0.000 0.789 94 S HN 0.731 nan 8.310 nan 0.000 0.497 95 A N 2.019 124.808 122.820 -0.051 0.000 1.917 95 A HA -0.090 4.227 4.320 -0.004 0.000 0.219 95 A C 1.916 179.482 177.584 -0.030 0.000 1.182 95 A CA 1.357 53.375 52.037 -0.032 0.000 0.633 95 A CB -0.526 18.463 19.000 -0.019 0.000 0.819 95 A HN 0.505 nan 8.150 nan 0.000 0.448 96 L N -1.059 120.146 121.223 -0.030 0.000 2.145 96 L HA -0.059 4.278 4.340 -0.004 0.000 0.201 96 L C 2.966 179.812 176.870 -0.040 0.000 1.075 96 L CA 1.635 56.458 54.840 -0.029 0.000 0.773 96 L CB -1.027 41.018 42.059 -0.022 0.000 0.936 96 L HN 0.621 nan 8.230 nan 0.000 0.451 97 T N -2.254 112.267 114.554 -0.054 0.000 2.904 97 T HA 0.213 4.561 4.350 -0.004 0.000 0.267 97 T C 1.106 175.756 174.700 -0.083 0.000 1.059 97 T CA 0.555 62.604 62.100 -0.085 0.000 1.137 97 T CB -0.199 68.582 68.868 -0.146 0.000 0.879 97 T HN 0.497 nan 8.240 nan 0.000 0.467 98 G N 0.841 109.605 108.800 -0.061 0.000 2.746 98 G HA2 -0.032 3.925 3.960 -0.004 0.000 0.685 98 G HA3 -0.032 3.925 3.960 -0.004 0.000 0.685 98 G C -0.773 174.120 174.900 -0.012 0.000 1.350 98 G CA -0.498 44.582 45.100 -0.033 0.000 0.837 98 G HN 0.694 nan 8.290 nan 0.000 0.564 99 I N 1.583 122.188 120.570 0.058 0.000 2.377 99 I HA 0.370 4.538 4.170 -0.004 0.000 0.293 99 I C -1.895 174.297 176.117 0.124 0.000 0.987 99 I CA -2.117 59.285 61.300 0.170 0.000 1.185 99 I CB 2.037 40.184 38.000 0.245 0.000 1.341 99 I HN 0.270 nan 8.210 nan 0.000 0.455 100 P HA 0.133 nan 4.420 nan 0.000 0.268 100 P C 0.757 178.105 177.300 0.081 0.000 1.205 100 P CA -0.258 62.883 63.100 0.069 0.000 0.771 100 P CB 0.914 32.645 31.700 0.053 0.000 0.858 101 L N 4.216 125.481 121.223 0.070 0.000 2.042 101 L HA -0.133 4.204 4.340 -0.004 0.000 0.210 101 L C -0.665 176.235 176.870 0.050 0.000 1.076 101 L CA 2.013 56.910 54.840 0.095 0.000 0.749 101 L CB -1.440 40.673 42.059 0.090 0.000 0.893 101 L HN 0.454 nan 8.230 nan 0.000 0.432 102 P HA -0.211 nan 4.420 nan 0.000 0.217 102 P C 1.564 178.828 177.300 -0.059 0.000 1.148 102 P CA 1.160 64.235 63.100 -0.043 0.000 0.828 102 P CB 0.093 31.767 31.700 -0.043 0.000 0.783 103 L N -1.062 120.120 121.223 -0.067 0.000 2.095 103 L HA -0.038 4.299 4.340 -0.004 0.000 0.204 103 L C 2.173 178.921 176.870 -0.204 0.000 1.080 103 L CA 1.491 56.194 54.840 -0.228 0.000 0.759 103 L CB -1.050 40.886 42.059 -0.206 0.000 0.914 103 L HN -0.134 nan 8.230 nan 0.000 0.439 104 I N -0.503 120.093 120.570 0.043 0.000 2.179 104 I HA -0.346 3.821 4.170 -0.004 0.000 0.242 104 I C 2.536 178.808 176.117 0.258 0.000 1.088 104 I CA 1.612 63.041 61.300 0.215 0.000 1.357 104 I CB -0.468 37.721 38.000 0.314 0.000 1.051 104 I HN 0.271 nan 8.210 nan 0.000 0.409 105 K N 0.648 121.187 120.400 0.232 0.000 2.032 105 K HA -0.239 4.078 4.320 -0.004 0.000 0.209 105 K C 2.380 179.160 176.600 0.300 0.000 1.048 105 K CA 1.977 58.421 56.287 0.263 0.000 0.927 105 K CB -0.150 32.289 32.500 -0.101 0.000 0.712 105 K HN 0.179 nan 8.250 nan 0.000 0.441 106 S N -0.625 115.152 115.700 0.129 0.000 2.383 106 S HA -0.140 4.327 4.470 -0.004 0.000 0.227 106 S C 1.900 176.655 174.600 0.258 0.000 1.026 106 S CA 0.860 59.141 58.200 0.135 0.000 0.981 106 S CB -0.335 62.857 63.200 -0.013 0.000 0.818 106 S HN 0.394 nan 8.310 nan 0.000 0.472 107 Y N 0.965 121.340 120.300 0.125 0.000 2.200 107 Y HA 0.106 4.654 4.550 -0.004 0.000 0.290 107 Y C 2.221 178.168 175.900 0.079 0.000 1.137 107 Y CA 0.343 58.489 58.100 0.076 0.000 1.163 107 Y CB -1.125 37.375 38.460 0.066 0.000 0.988 107 Y HN 0.298 nan 8.280 nan 0.000 0.518 108 L N -1.085 120.318 121.223 0.300 0.000 2.093 108 L HA -0.186 4.151 4.340 -0.004 0.000 0.208 108 L C 2.223 179.169 176.870 0.127 0.000 1.085 108 L CA 1.395 56.350 54.840 0.192 0.000 0.755 108 L CB -0.980 41.151 42.059 0.120 0.000 0.904 108 L HN 0.113 nan 8.230 nan 0.000 0.435 109 F N 0.128 120.033 119.950 -0.075 0.000 2.102 109 F HA -0.234 4.291 4.527 -0.004 0.000 0.298 109 F C 2.473 178.129 175.800 -0.240 0.000 1.105 109 F CA 1.888 59.591 58.000 -0.495 0.000 1.239 109 F CB -0.349 38.387 39.000 -0.440 0.000 0.991 109 F HN 0.202 nan 8.300 nan 0.000 0.474 110 Q N -0.022 119.745 119.800 -0.055 0.000 2.079 110 Q HA -0.165 4.172 4.340 -0.004 0.000 0.200 110 Q C 2.363 178.292 176.000 -0.119 0.000 0.974 110 Q CA 1.730 57.474 55.803 -0.099 0.000 0.840 110 Q CB -0.331 28.430 28.738 0.038 0.000 0.898 110 Q HN 0.450 nan 8.270 nan 0.000 0.430 111 L N 0.289 121.465 121.223 -0.079 0.000 2.083 111 L HA -0.198 4.140 4.340 -0.004 0.000 0.209 111 L C 2.198 178.988 176.870 -0.133 0.000 1.083 111 L CA 0.882 55.664 54.840 -0.097 0.000 0.752 111 L CB -0.268 41.754 42.059 -0.061 0.000 0.899 111 L HN 0.247 nan 8.230 nan 0.000 0.433 112 L N -1.132 119.991 121.223 -0.166 0.000 2.156 112 L HA -0.171 4.167 4.340 -0.004 0.000 0.208 112 L C 2.637 179.368 176.870 -0.231 0.000 1.095 112 L CA 0.938 55.671 54.840 -0.179 0.000 0.770 112 L CB -0.350 41.602 42.059 -0.178 0.000 0.914 112 L HN 0.309 nan 8.230 nan 0.000 0.439 113 Q N -0.268 119.345 119.800 -0.313 0.000 2.046 113 Q HA -0.141 4.196 4.340 -0.004 0.000 0.200 113 Q C 2.332 178.139 176.000 -0.322 0.000 0.975 113 Q CA 1.519 57.159 55.803 -0.271 0.000 0.836 113 Q CB -0.426 28.174 28.738 -0.230 0.000 0.896 113 Q HN 0.589 nan 8.270 nan 0.000 0.428 114 G N 1.055 109.691 108.800 -0.274 0.000 2.440 114 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.218 114 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.218 114 G C 1.377 176.155 174.900 -0.202 0.000 1.154 114 G CA 0.682 45.594 45.100 -0.313 0.000 0.767 114 G HN 0.204 nan 8.290 nan 0.000 0.552 115 L N 1.238 122.347 121.223 -0.190 0.000 2.027 115 L HA 0.205 4.542 4.340 -0.004 0.000 0.206 115 L C 3.171 179.855 176.870 -0.310 0.000 1.074 115 L CA 2.052 56.737 54.840 -0.258 0.000 0.745 115 L CB -0.760 41.146 42.059 -0.255 0.000 0.898 115 L HN 0.243 nan 8.230 nan 0.000 0.433 116 A N -0.966 121.752 122.820 -0.170 0.000 1.917 116 A HA -0.326 3.991 4.320 -0.004 0.000 0.219 116 A C 2.314 179.918 177.584 0.033 0.000 1.182 116 A CA 2.200 54.211 52.037 -0.043 0.000 0.633 116 A CB -1.295 17.693 19.000 -0.020 0.000 0.819 116 A HN 0.536 nan 8.150 nan 0.000 0.448 117 F N 0.063 119.909 119.950 -0.173 0.000 2.171 117 F HA -0.226 4.299 4.527 -0.004 0.000 0.300 117 F C 2.530 178.367 175.800 0.061 0.000 1.090 117 F CA 1.630 59.573 58.000 -0.095 0.000 1.293 117 F CB -0.414 38.311 39.000 -0.457 0.000 1.013 117 F HN 0.320 nan 8.300 nan 0.000 0.486 118 C N -0.136 119.246 119.300 0.136 0.000 2.436 118 C HA -0.207 4.251 4.460 -0.004 0.000 0.277 118 C C 2.738 177.893 174.990 0.275 0.000 1.241 118 C CA 1.243 60.373 59.018 0.186 0.000 1.721 118 C CB -1.448 26.403 27.740 0.185 0.000 2.043 118 C HN 0.497 nan 8.230 nan 0.000 0.472 119 H N 0.403 119.597 119.070 0.207 0.000 2.389 119 H HA -0.041 4.513 4.556 -0.004 0.000 0.299 119 H C 2.470 177.885 175.328 0.144 0.000 1.081 119 H CA 1.582 57.787 56.048 0.261 0.000 1.345 119 H CB -0.862 29.035 29.762 0.224 0.000 1.393 119 H HN 0.372 nan 8.280 nan 0.000 0.520 120 S N 0.115 115.909 115.700 0.156 0.000 2.419 120 S HA -0.132 4.336 4.470 -0.004 0.000 0.233 120 S C 0.742 175.145 174.600 -0.329 0.000 1.016 120 S CA 1.040 59.191 58.200 -0.081 0.000 0.974 120 S CB -0.160 62.944 63.200 -0.161 0.000 0.786 120 S HN 0.608 nan 8.310 nan 0.000 0.492 121 H N 0.359 119.304 119.070 -0.208 0.000 2.469 121 H HA 0.312 4.865 4.556 -0.004 0.000 0.286 121 H C 0.378 175.566 175.328 -0.233 0.000 1.106 121 H CA -0.269 55.635 56.048 -0.241 0.000 1.055 121 H CB 0.006 29.584 29.762 -0.308 0.000 1.618 121 H HN 0.248 nan 8.280 nan 0.000 0.559 122 R N -1.624 118.705 120.500 -0.285 0.000 3.516 122 R HA -0.151 4.186 4.340 -0.004 0.000 0.271 122 R C -1.550 174.374 176.300 -0.626 0.000 1.098 122 R CA 0.574 56.129 56.100 -0.910 0.000 0.732 122 R CB -3.259 26.506 30.300 -0.892 0.000 1.152 122 R HN 0.131 nan 8.270 nan 0.000 0.455 123 V N 1.352 121.279 119.914 0.023 0.000 2.409 123 V HA 0.440 4.557 4.120 -0.004 0.000 0.291 123 V C 0.646 177.082 176.094 0.571 0.000 1.020 123 V CA -0.860 61.608 62.300 0.281 0.000 0.848 123 V CB 1.701 33.686 31.823 0.270 0.000 0.990 123 V HN 0.301 nan 8.190 nan 0.000 0.430 124 L N 4.172 125.710 121.223 0.525 0.000 2.326 124 L HA 0.422 4.760 4.340 -0.004 0.000 0.278 124 L C 1.429 178.465 176.870 0.277 0.000 1.092 124 L CA -0.481 54.604 54.840 0.407 0.000 0.810 124 L CB 0.920 43.138 42.059 0.266 0.000 1.153 124 L HN 0.751 nan 8.230 nan 0.000 0.439 125 H N 4.278 123.424 119.070 0.127 0.000 2.306 125 H HA 0.048 4.601 4.556 -0.004 0.000 0.307 125 H C 0.658 175.934 175.328 -0.085 0.000 1.061 125 H CA 1.232 57.207 56.048 -0.123 0.000 1.359 125 H CB 0.561 30.158 29.762 -0.276 0.000 1.407 125 H HN 0.608 nan 8.280 nan 0.000 0.517 126 R N -0.122 120.480 120.500 0.169 0.000 3.963 126 R HA -0.171 4.166 4.340 -0.004 0.000 0.394 126 R C -0.752 175.591 176.300 0.072 0.000 1.131 126 R CA 1.012 57.168 56.100 0.094 0.000 1.059 126 R CB -1.762 28.573 30.300 0.057 0.000 1.614 126 R HN 0.331 nan 8.270 nan 0.000 0.546 127 D N 0.252 120.781 120.400 0.216 0.000 3.216 127 D HA 0.204 4.841 4.640 -0.004 0.000 0.348 127 D C -0.729 175.639 176.300 0.112 0.000 1.407 127 D CA -0.233 53.839 54.000 0.120 0.000 0.744 127 D CB 0.371 41.171 40.800 -0.001 0.000 1.264 127 D HN 0.130 nan 8.370 nan 0.000 0.543 128 L N 2.338 123.555 121.223 -0.010 0.000 2.404 128 L HA 0.280 4.617 4.340 -0.004 0.000 0.277 128 L C 0.652 177.314 176.870 -0.346 0.000 1.184 128 L CA -0.000 54.699 54.840 -0.235 0.000 1.013 128 L CB -0.230 41.693 42.059 -0.227 0.000 1.318 128 L HN 0.023 nan 8.230 nan 0.000 0.435 129 K N 1.931 122.077 120.400 -0.423 0.000 2.295 129 K HA 0.597 4.914 4.320 -0.004 0.000 0.239 129 K C -2.390 173.964 176.600 -0.410 0.000 0.991 129 K CA -2.013 53.834 56.287 -0.733 0.000 0.845 129 K CB 1.379 33.531 32.500 -0.580 0.000 1.197 129 K HN -0.177 nan 8.250 nan 0.000 0.441 130 P HA -0.200 nan 4.420 nan 0.000 0.220 130 P C 0.787 178.018 177.300 -0.115 0.000 1.148 130 P CA 1.143 64.161 63.100 -0.137 0.000 0.803 130 P CB 0.099 31.792 31.700 -0.012 0.000 0.782 131 Q N -1.355 118.376 119.800 -0.115 0.000 2.436 131 Q HA -0.006 4.331 4.340 -0.004 0.000 0.209 131 Q C 0.681 176.610 176.000 -0.119 0.000 0.965 131 Q CA 1.009 56.754 55.803 -0.096 0.000 0.910 131 Q CB -0.882 27.811 28.738 -0.075 0.000 0.980 131 Q HN 0.287 nan 8.270 nan 0.000 0.491 132 N N 0.539 119.154 118.700 -0.142 0.000 2.270 132 N HA 0.230 4.968 4.740 -0.004 0.000 0.198 132 N C -0.444 174.971 175.510 -0.157 0.000 1.117 132 N CA 0.139 53.110 53.050 -0.132 0.000 0.845 132 N CB 0.634 39.064 38.487 -0.094 0.000 0.980 132 N HN 0.229 nan 8.380 nan 0.000 0.486 133 L N 1.301 122.419 121.223 -0.174 0.000 2.305 133 L HA 0.506 4.843 4.340 -0.004 0.000 0.284 133 L C -0.491 176.255 176.870 -0.206 0.000 1.013 133 L CA -0.568 54.155 54.840 -0.195 0.000 0.819 133 L CB 1.538 43.473 42.059 -0.207 0.000 1.227 133 L HN -0.267 nan 8.230 nan 0.000 0.417 134 L N 5.065 126.159 121.223 -0.215 0.000 2.334 134 L HA 0.673 5.011 4.340 -0.004 0.000 0.276 134 L C -0.190 176.518 176.870 -0.271 0.000 1.014 134 L CA -0.738 53.963 54.840 -0.231 0.000 0.815 134 L CB 1.991 43.917 42.059 -0.222 0.000 1.268 134 L HN 0.558 nan 8.230 nan 0.000 0.428 135 I N -0.460 119.943 120.570 -0.278 0.000 2.740 135 I HA 0.640 4.808 4.170 -0.004 0.000 0.303 135 I C -0.815 175.191 176.117 -0.184 0.000 1.044 135 I CA -0.688 60.437 61.300 -0.290 0.000 1.064 135 I CB 2.037 39.782 38.000 -0.425 0.000 1.249 135 I HN 0.640 nan 8.210 nan 0.000 0.433 136 N N 1.361 119.980 118.700 -0.136 0.000 2.671 136 N HA 0.325 5.063 4.740 -0.004 0.000 0.303 136 N C 0.674 176.133 175.510 -0.084 0.000 1.277 136 N CA -0.137 52.861 53.050 -0.085 0.000 0.933 136 N CB 0.458 38.907 38.487 -0.063 0.000 1.190 136 N HN 0.754 nan 8.380 nan 0.000 0.600 137 T N -3.767 110.739 114.554 -0.081 0.000 3.072 137 T HA 0.044 4.391 4.350 -0.004 0.000 0.266 137 T C 0.668 175.335 174.700 -0.054 0.000 1.127 137 T CA 0.870 62.912 62.100 -0.097 0.000 1.107 137 T CB -0.362 68.444 68.868 -0.103 0.000 0.910 137 T HN 0.617 nan 8.240 nan 0.000 0.513 138 E N 0.551 120.730 120.200 -0.034 0.000 2.463 138 E HA 0.338 4.685 4.350 -0.004 0.000 0.193 138 E C 1.293 177.890 176.600 -0.004 0.000 1.041 138 E CA 0.093 56.483 56.400 -0.018 0.000 0.879 138 E CB 0.125 29.817 29.700 -0.013 0.000 0.997 138 E HN 0.687 nan 8.360 nan 0.000 0.478 139 G N 1.139 109.944 108.800 0.009 0.000 2.159 139 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.227 139 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.227 139 G C 0.270 175.265 174.900 0.158 0.000 0.986 139 G CA 0.005 45.141 45.100 0.060 0.000 0.651 139 G HN 0.405 nan 8.290 nan 0.000 0.523 140 A N -0.318 122.548 122.820 0.077 0.000 2.316 140 A HA 0.848 5.165 4.320 -0.004 0.000 0.284 140 A C -0.014 177.541 177.584 -0.049 0.000 1.115 140 A CA -0.024 52.036 52.037 0.040 0.000 0.812 140 A CB 1.011 19.998 19.000 -0.021 0.000 1.064 140 A HN 1.303 nan 8.150 nan 0.000 0.489 141 I N 0.592 121.102 120.570 -0.100 0.000 2.608 141 I HA 0.541 4.708 4.170 -0.004 0.000 0.295 141 I C -0.840 175.183 176.117 -0.156 0.000 1.049 141 I CA -0.606 60.535 61.300 -0.266 0.000 1.063 141 I CB 1.825 39.520 38.000 -0.508 0.000 1.248 141 I HN 0.705 nan 8.210 nan 0.000 0.424 142 K N 7.261 127.563 120.400 -0.164 0.000 2.464 142 K HA 0.532 4.850 4.320 -0.004 0.000 0.253 142 K C -1.475 175.070 176.600 -0.093 0.000 0.933 142 K CA -0.820 55.409 56.287 -0.097 0.000 0.801 142 K CB 2.419 34.873 32.500 -0.078 0.000 1.271 142 K HN 0.481 nan 8.250 nan 0.000 0.430 143 L N 2.010 123.215 121.223 -0.030 0.000 2.416 143 L HA 0.496 4.834 4.340 -0.004 0.000 0.272 143 L C 0.210 177.182 176.870 0.171 0.000 1.161 143 L CA -0.238 54.596 54.840 -0.010 0.000 0.845 143 L CB 0.647 42.713 42.059 0.012 0.000 1.119 143 L HN 0.743 nan 8.230 nan 0.000 0.464 144 A N 1.892 124.774 122.820 0.103 0.000 2.530 144 A HA 0.593 4.910 4.320 -0.004 0.000 0.288 144 A C -0.718 176.961 177.584 0.159 0.000 1.172 144 A CA -0.442 51.673 52.037 0.130 0.000 0.733 144 A CB 1.332 20.268 19.000 -0.107 0.000 1.320 144 A HN 0.734 nan 8.150 nan 0.000 0.419 145 D N -1.417 119.034 120.400 0.084 0.000 3.908 145 D HA -0.144 4.493 4.640 -0.004 0.000 0.237 145 D C -0.822 175.451 176.300 -0.045 0.000 1.091 145 D CA 0.718 54.738 54.000 0.033 0.000 1.147 145 D CB -0.963 39.807 40.800 -0.050 0.000 0.857 145 D HN 0.426 nan 8.370 nan 0.000 0.410 146 F N 0.606 120.517 119.950 -0.066 0.000 2.668 146 F HA 0.346 4.870 4.527 -0.004 0.000 0.297 146 F C 2.215 177.991 175.800 -0.039 0.000 1.124 146 F CA 0.215 58.135 58.000 -0.133 0.000 1.353 146 F CB 0.570 39.560 39.000 -0.017 0.000 0.992 146 F HN 0.379 nan 8.300 nan 0.000 0.524 147 G N -0.147 108.759 108.800 0.176 0.000 2.448 147 G HA2 -0.185 3.772 3.960 -0.004 0.000 0.219 147 G HA3 -0.185 3.772 3.960 -0.004 0.000 0.219 147 G C 1.409 176.315 174.900 0.010 0.000 1.127 147 G CA 0.685 45.907 45.100 0.203 0.000 0.766 147 G HN 0.202 nan 8.290 nan 0.000 0.552 148 L N 0.483 121.662 121.223 -0.074 0.000 2.667 148 L HA 0.520 4.857 4.340 -0.004 0.000 0.232 148 L C 1.550 178.358 176.870 -0.103 0.000 1.138 148 L CA -0.868 53.919 54.840 -0.089 0.000 0.921 148 L CB -0.467 41.535 42.059 -0.095 0.000 1.180 148 L HN 0.211 nan 8.230 nan 0.000 0.487 149 A N 0.925 123.675 122.820 -0.116 0.000 2.313 149 A HA 0.636 4.953 4.320 -0.004 0.000 0.261 149 A C 0.398 177.994 177.584 0.022 0.000 1.090 149 A CA -0.232 51.776 52.037 -0.049 0.000 0.807 149 A CB 0.461 19.491 19.000 0.050 0.000 1.055 149 A HN 0.427 nan 8.150 nan 0.000 0.492 150 R N -0.610 119.919 120.500 0.047 0.000 2.680 150 R HA 0.665 5.002 4.340 -0.004 0.000 0.269 150 R C -0.898 175.423 176.300 0.035 0.000 1.026 150 R CA -0.074 56.027 56.100 0.001 0.000 0.889 150 R CB 1.293 31.526 30.300 -0.111 0.000 1.241 150 R HN 1.061 nan 8.270 nan 0.000 0.463 151 A N 3.029 125.842 122.820 -0.012 0.000 2.347 151 A HA 0.500 4.817 4.320 -0.004 0.000 0.287 151 A C -0.433 177.116 177.584 -0.059 0.000 1.199 151 A CA -0.624 51.383 52.037 -0.050 0.000 0.851 151 A CB -0.464 18.503 19.000 -0.055 0.000 1.118 151 A HN 0.571 nan 8.150 nan 0.000 0.525 152 F N 1.871 121.785 119.950 -0.061 0.000 2.408 152 F HA 0.818 5.343 4.527 -0.004 0.000 0.325 152 F C 0.579 176.409 175.800 0.050 0.000 1.082 152 F CA -0.856 57.127 58.000 -0.027 0.000 1.032 152 F CB 0.688 39.694 39.000 0.010 0.000 1.259 152 F HN 0.576 nan 8.300 nan 0.000 0.503 153 G N 0.060 109.071 108.800 0.352 0.000 2.491 153 G HA2 0.572 4.530 3.960 -0.004 0.000 0.327 153 G HA3 0.572 4.530 3.960 -0.004 0.000 0.327 153 G C -1.783 173.276 174.900 0.266 0.000 1.189 153 G CA -1.010 44.207 45.100 0.195 0.000 0.956 153 G HN 0.693 nan 8.290 nan 0.000 0.491 154 V N 2.687 122.680 119.914 0.132 0.000 2.349 154 V HA 0.362 4.480 4.120 -0.004 0.000 0.284 154 V C -1.500 174.612 176.094 0.031 0.000 1.014 154 V CA -1.027 61.338 62.300 0.108 0.000 0.826 154 V CB 0.909 32.787 31.823 0.092 0.000 1.009 154 V HN 0.813 nan 8.190 nan 0.000 0.431 155 P HA 0.425 nan 4.420 nan 0.000 0.276 155 P C -0.303 176.968 177.300 -0.047 0.000 1.252 155 P CA -0.316 62.753 63.100 -0.052 0.000 0.802 155 P CB 1.279 32.889 31.700 -0.149 0.000 1.035 156 V N -0.595 119.268 119.914 -0.085 0.000 2.763 156 V HA 0.221 4.338 4.120 -0.004 0.000 0.306 156 V C 0.759 176.702 176.094 -0.252 0.000 1.059 156 V CA -0.506 61.751 62.300 -0.071 0.000 1.138 156 V CB -0.150 31.605 31.823 -0.114 0.000 0.940 156 V HN 0.439 nan 8.190 nan 0.000 0.489 157 R N 2.075 122.384 120.500 -0.318 0.000 2.580 157 R HA 0.352 4.690 4.340 -0.004 0.000 0.267 157 R C 0.271 176.179 176.300 -0.654 0.000 1.125 157 R CA -0.471 55.433 56.100 -0.326 0.000 1.188 157 R CB 0.600 30.780 30.300 -0.200 0.000 1.155 157 R HN 0.876 nan 8.270 nan 0.000 0.586 158 T N 2.395 116.769 114.554 -0.300 0.000 2.829 158 T HA 0.077 4.425 4.350 -0.004 0.000 0.293 158 T C -0.609 173.857 174.700 -0.391 0.000 0.970 158 T CA 0.689 62.567 62.100 -0.370 0.000 1.168 158 T CB -0.138 68.586 68.868 -0.239 0.000 0.911 158 T HN 0.203 nan 8.240 nan 0.000 0.535 162 E N 2.272 122.474 120.200 0.004 0.000 2.267 162 E HA -0.036 4.312 4.350 -0.004 0.000 0.197 162 E C 1.050 177.555 176.600 -0.158 0.000 0.998 162 E CA 0.918 57.276 56.400 -0.070 0.000 0.830 162 E CB -0.436 29.266 29.700 0.003 0.000 0.751 162 E HN 0.199 nan 8.360 nan 0.000 0.491 163 V N 0.021 119.838 119.914 -0.161 0.000 2.877 163 V HA -0.100 4.017 4.120 -0.004 0.000 0.294 163 V C 0.357 176.353 176.094 -0.163 0.000 1.280 163 V CA -0.207 61.999 62.300 -0.156 0.000 1.372 163 V CB -0.255 31.482 31.823 -0.145 0.000 0.867 163 V HN 0.367 nan 8.190 nan 0.000 0.513 164 V N 1.727 121.596 119.914 -0.076 0.000 3.456 164 V HA -0.174 3.943 4.120 -0.004 0.000 0.495 164 V C 0.549 176.653 176.094 0.016 0.000 0.682 164 V CA 0.642 62.937 62.300 -0.008 0.000 2.042 164 V CB -2.068 29.766 31.823 0.019 0.000 2.479 164 V HN 1.527 nan 8.190 nan 0.000 0.506 165 T N 6.295 120.885 114.554 0.060 0.000 2.891 165 T HA 0.118 4.465 4.350 -0.004 0.000 0.296 165 T C 1.194 175.972 174.700 0.130 0.000 1.025 165 T CA 0.555 62.696 62.100 0.068 0.000 1.149 165 T CB 0.591 69.518 68.868 0.098 0.000 1.007 165 T HN 0.992 nan 8.240 nan 0.000 0.528 166 L N 3.700 124.943 121.223 0.033 0.000 2.030 166 L HA -0.167 4.170 4.340 -0.004 0.000 0.222 166 L C 1.885 178.889 176.870 0.223 0.000 1.082 166 L CA 2.088 56.977 54.840 0.082 0.000 0.785 166 L CB -0.664 41.429 42.059 0.057 0.000 0.895 166 L HN 0.778 nan 8.230 nan 0.000 0.439 167 W N -1.267 120.015 121.300 -0.030 0.000 2.424 167 W HA -0.156 4.502 4.660 -0.004 0.000 0.264 167 W C 1.779 178.070 176.519 -0.381 0.000 1.229 167 W CA 0.736 57.935 57.345 -0.242 0.000 1.208 167 W CB -1.088 28.093 29.460 -0.464 0.000 1.127 167 W HN 0.333 nan 8.180 nan 0.000 0.588 168 Y N -1.237 119.289 120.300 0.377 0.000 2.557 168 Y HA 0.276 4.824 4.550 -0.004 0.000 0.247 168 Y C 1.148 177.272 175.900 0.374 0.000 1.164 168 Y CA -0.751 57.564 58.100 0.357 0.000 1.218 168 Y CB -0.241 38.357 38.460 0.229 0.000 1.210 168 Y HN -0.350 nan 8.280 nan 0.000 0.529 169 R N 1.935 122.620 120.500 0.307 0.000 2.298 169 R HA 0.563 4.901 4.340 -0.004 0.000 0.310 169 R C 0.153 176.332 176.300 -0.202 0.000 1.068 169 R CA -0.260 55.876 56.100 0.060 0.000 0.957 169 R CB 0.457 30.739 30.300 -0.031 0.000 1.003 169 R HN 0.223 nan 8.270 nan 0.000 0.454 170 A N 6.426 128.985 122.820 -0.434 0.000 2.483 170 A HA 0.183 4.501 4.320 -0.004 0.000 0.238 170 A C -1.524 175.612 177.584 -0.747 0.000 1.070 170 A CA -1.236 50.183 52.037 -1.029 0.000 0.770 170 A CB 0.109 18.803 19.000 -0.510 0.000 1.008 170 A HN 0.705 nan 8.150 nan 0.000 0.497 171 P HA -0.228 nan 4.420 nan 0.000 0.218 171 P C 1.126 178.290 177.300 -0.227 0.000 1.148 171 P CA 1.679 64.513 63.100 -0.443 0.000 0.822 171 P CB -0.003 31.514 31.700 -0.306 0.000 0.784 172 E N 0.519 120.604 120.200 -0.191 0.000 2.153 172 E HA -0.146 4.202 4.350 -0.004 0.000 0.194 172 E C 2.040 178.614 176.600 -0.043 0.000 0.988 172 E CA 1.073 57.436 56.400 -0.061 0.000 0.811 172 E CB -1.120 28.582 29.700 0.002 0.000 0.746 172 E HN 0.310 nan 8.360 nan 0.000 0.466 173 I N 0.906 121.389 120.570 -0.146 0.000 2.277 173 I HA -0.194 3.973 4.170 -0.004 0.000 0.243 173 I C 2.719 178.803 176.117 -0.054 0.000 1.094 173 I CA 0.617 61.813 61.300 -0.173 0.000 1.393 173 I CB -0.293 37.469 38.000 -0.396 0.000 1.078 173 I HN -0.013 nan 8.210 nan 0.000 0.417 174 L N 0.403 121.555 121.223 -0.119 0.000 2.042 174 L HA -0.219 4.119 4.340 -0.004 0.000 0.210 174 L C 2.293 179.160 176.870 -0.006 0.000 1.076 174 L CA 1.511 56.306 54.840 -0.075 0.000 0.749 174 L CB -0.400 41.563 42.059 -0.160 0.000 0.893 174 L HN 0.275 nan 8.230 nan 0.000 0.432 175 L N -0.603 120.614 121.223 -0.010 0.000 2.599 175 L HA 0.143 4.480 4.340 -0.004 0.000 0.230 175 L C 1.205 178.090 176.870 0.026 0.000 1.141 175 L CA 0.394 55.242 54.840 0.012 0.000 0.877 175 L CB -0.415 41.654 42.059 0.017 0.000 1.009 175 L HN 0.417 nan 8.230 nan 0.000 0.447 176 G N -0.044 108.807 108.800 0.086 0.000 2.298 176 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.287 176 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.287 176 G C 0.167 175.081 174.900 0.024 0.000 1.075 176 G CA -0.138 44.999 45.100 0.062 0.000 0.960 176 G HN 0.292 nan 8.290 nan 0.000 0.502 177 C N 0.012 119.348 119.300 0.060 0.000 2.662 177 C HA 0.256 4.714 4.460 -0.004 0.000 0.420 177 C C 2.300 177.290 174.990 0.000 0.000 1.314 177 C CA 0.452 59.489 59.018 0.032 0.000 1.963 177 C CB 1.077 28.857 27.740 0.067 0.000 2.686 177 C HN 0.777 nan 8.230 nan 0.000 0.609 178 K N 1.319 121.636 120.400 -0.139 0.000 2.044 178 K HA -0.151 4.166 4.320 -0.004 0.000 0.210 178 K C -0.323 176.000 176.600 -0.462 0.000 1.049 178 K CA 1.741 57.802 56.287 -0.377 0.000 0.927 178 K CB -0.046 32.077 32.500 -0.627 0.000 0.713 178 K HN 0.734 nan 8.250 nan 0.000 0.443 179 Y N -0.388 119.889 120.300 -0.038 0.000 2.409 179 Y HA 0.307 4.854 4.550 -0.004 0.000 0.339 179 Y C -0.550 175.354 175.900 0.007 0.000 1.033 179 Y CA -1.296 56.735 58.100 -0.114 0.000 1.094 179 Y CB 1.342 39.722 38.460 -0.133 0.000 1.210 179 Y HN 0.035 nan 8.280 nan 0.000 0.456 180 Y N -1.019 119.346 120.300 0.109 0.000 2.553 180 Y HA 0.844 5.391 4.550 -0.004 0.000 0.347 180 Y C -0.528 175.383 175.900 0.019 0.000 1.019 180 Y CA -1.164 56.969 58.100 0.055 0.000 1.032 180 Y CB 1.779 40.264 38.460 0.041 0.000 1.284 180 Y HN 0.557 nan 8.280 nan 0.000 0.466 181 S N -0.310 115.459 115.700 0.115 0.000 3.255 181 S HA 0.311 4.778 4.470 -0.004 0.000 0.305 181 S C 1.072 175.589 174.600 -0.138 0.000 1.067 181 S CA -0.033 58.091 58.200 -0.127 0.000 0.966 181 S CB 0.538 63.626 63.200 -0.187 0.000 1.366 181 S HN 1.060 nan 8.310 nan 0.000 0.717 182 T N 0.520 114.853 114.554 -0.368 0.000 2.897 182 T HA -0.017 4.331 4.350 -0.004 0.000 0.271 182 T C 1.784 176.425 174.700 -0.099 0.000 1.084 182 T CA 1.523 63.336 62.100 -0.479 0.000 1.123 182 T CB -0.952 67.444 68.868 -0.788 0.000 0.865 182 T HN 0.727 nan 8.240 nan 0.000 0.496 183 A N 1.846 124.665 122.820 -0.002 0.000 2.024 183 A HA 0.042 4.359 4.320 -0.004 0.000 0.220 183 A C 2.705 180.400 177.584 0.185 0.000 1.164 183 A CA 1.745 53.850 52.037 0.113 0.000 0.643 183 A CB -1.127 17.936 19.000 0.106 0.000 0.806 183 A HN 0.848 nan 8.150 nan 0.000 0.451 184 V N -2.032 117.973 119.914 0.152 0.000 2.407 184 V HA -0.206 3.912 4.120 -0.004 0.000 0.248 184 V C 1.722 177.953 176.094 0.229 0.000 1.055 184 V CA 2.409 64.799 62.300 0.149 0.000 1.049 184 V CB -0.805 31.039 31.823 0.035 0.000 0.662 184 V HN 0.399 nan 8.190 nan 0.000 0.455 185 D N 0.447 120.989 120.400 0.236 0.000 2.183 185 D HA -0.024 4.613 4.640 -0.004 0.000 0.203 185 D C 2.240 178.683 176.300 0.238 0.000 0.969 185 D CA 1.316 55.464 54.000 0.247 0.000 0.842 185 D CB -0.067 40.930 40.800 0.328 0.000 0.957 185 D HN 0.413 nan 8.370 nan 0.000 0.484 186 I N 0.463 121.195 120.570 0.270 0.000 2.226 186 I HA -0.222 3.946 4.170 -0.004 0.000 0.245 186 I C 2.399 178.664 176.117 0.247 0.000 1.100 186 I CA 0.734 62.173 61.300 0.232 0.000 1.374 186 I CB -0.940 37.196 38.000 0.227 0.000 1.057 186 I HN 0.279 nan 8.210 nan 0.000 0.413 187 W N 2.171 123.551 121.300 0.134 0.000 2.318 187 W HA -0.264 4.394 4.660 -0.004 0.000 0.313 187 W C 2.589 179.212 176.519 0.173 0.000 1.221 187 W CA 2.039 59.469 57.345 0.142 0.000 1.266 187 W CB -0.313 29.220 29.460 0.122 0.000 1.150 187 W HN 0.111 nan 8.180 nan 0.000 0.496 188 S N 1.326 117.252 115.700 0.377 0.000 2.359 188 S HA -0.217 4.250 4.470 -0.004 0.000 0.224 188 S C 1.961 176.664 174.600 0.172 0.000 1.035 188 S CA 1.745 60.133 58.200 0.313 0.000 1.018 188 S CB -0.879 62.468 63.200 0.246 0.000 0.876 188 S HN 0.268 nan 8.310 nan 0.000 0.448 189 L N 0.982 122.272 121.223 0.111 0.000 2.131 189 L HA -0.080 4.257 4.340 -0.004 0.000 0.210 189 L C 2.751 179.682 176.870 0.101 0.000 1.092 189 L CA 1.116 56.005 54.840 0.081 0.000 0.759 189 L CB -1.271 40.822 42.059 0.057 0.000 0.903 189 L HN 0.441 nan 8.230 nan 0.000 0.435 190 G N -0.416 108.410 108.800 0.043 0.000 2.459 190 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.217 190 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.217 190 G C 1.630 176.476 174.900 -0.090 0.000 1.183 190 G CA 1.038 46.121 45.100 -0.027 0.000 0.776 190 G HN 0.411 nan 8.290 nan 0.000 0.552 191 C N 0.265 119.475 119.300 -0.150 0.000 2.413 191 C HA 0.007 4.465 4.460 -0.004 0.000 0.276 191 C C 2.846 177.873 174.990 0.062 0.000 1.248 191 C CA 0.562 59.519 59.018 -0.102 0.000 1.742 191 C CB -1.054 26.708 27.740 0.038 0.000 2.017 191 C HN 0.470 nan 8.230 nan 0.000 0.481 192 I N -0.018 120.658 120.570 0.175 0.000 2.252 192 I HA -0.178 3.989 4.170 -0.004 0.000 0.245 192 I C 2.434 178.678 176.117 0.210 0.000 1.102 192 I CA 1.288 62.700 61.300 0.187 0.000 1.385 192 I CB -0.510 37.559 38.000 0.115 0.000 1.064 192 I HN 0.242 nan 8.210 nan 0.000 0.414 193 F N 2.217 122.174 119.950 0.012 0.000 2.043 193 F HA -0.303 4.221 4.527 -0.004 0.000 0.297 193 F C 2.493 178.274 175.800 -0.031 0.000 1.121 193 F CA 1.567 59.569 58.000 0.003 0.000 1.199 193 F CB -1.057 37.915 39.000 -0.046 0.000 0.968 193 F HN 0.063 nan 8.300 nan 0.000 0.478 194 A N -0.201 122.514 122.820 -0.175 0.000 1.940 194 A HA -0.272 4.046 4.320 -0.004 0.000 0.219 194 A C 2.279 179.765 177.584 -0.163 0.000 1.176 194 A CA 1.879 53.720 52.037 -0.325 0.000 0.631 194 A CB -1.099 17.674 19.000 -0.379 0.000 0.814 194 A HN 0.609 nan 8.150 nan 0.000 0.446 195 E N -0.820 119.346 120.200 -0.056 0.000 2.150 195 E HA -0.141 4.207 4.350 -0.004 0.000 0.193 195 E C 2.009 178.646 176.600 0.061 0.000 0.985 195 E CA 1.048 57.449 56.400 0.003 0.000 0.814 195 E CB -0.176 29.577 29.700 0.088 0.000 0.752 195 E HN 0.665 nan 8.360 nan 0.000 0.466 196 M N -0.166 119.511 119.600 0.129 0.000 2.229 196 M HA -0.142 4.335 4.480 -0.004 0.000 0.264 196 M C 2.164 178.546 176.300 0.135 0.000 1.063 196 M CA 0.874 56.288 55.300 0.190 0.000 1.114 196 M CB 0.143 32.925 32.600 0.304 0.000 1.387 196 M HN 0.099 nan 8.290 nan 0.000 0.420 197 V N -0.087 119.867 119.914 0.067 0.000 2.323 197 V HA -0.192 3.925 4.120 -0.004 0.000 0.244 197 V C 2.481 178.564 176.094 -0.018 0.000 1.041 197 V CA 2.272 64.580 62.300 0.014 0.000 1.025 197 V CB -0.899 30.869 31.823 -0.092 0.000 0.656 197 V HN 0.613 nan 8.190 nan 0.000 0.451 198 T N -3.315 111.208 114.554 -0.051 0.000 3.037 198 T HA 0.073 4.420 4.350 -0.004 0.000 0.251 198 T C 1.147 175.823 174.700 -0.040 0.000 1.079 198 T CA 0.178 62.240 62.100 -0.064 0.000 1.067 198 T CB -0.071 68.731 68.868 -0.110 0.000 0.948 198 T HN 0.371 nan 8.240 nan 0.000 0.496 199 R N 0.502 120.994 120.500 -0.013 0.000 3.758 199 R HA -0.139 4.199 4.340 -0.004 0.000 0.299 199 R C -0.544 175.751 176.300 -0.008 0.000 1.182 199 R CA 0.789 56.891 56.100 0.003 0.000 0.809 199 R CB -1.750 28.546 30.300 -0.006 0.000 1.249 199 R HN 0.565 nan 8.270 nan 0.000 0.497 200 R N -0.514 119.962 120.500 -0.040 0.000 2.725 200 R HA 0.674 5.011 4.340 -0.004 0.000 0.277 200 R C -0.519 175.714 176.300 -0.111 0.000 0.987 200 R CA -0.477 55.581 56.100 -0.070 0.000 0.901 200 R CB 1.651 31.886 30.300 -0.109 0.000 1.207 200 R HN 0.137 nan 8.270 nan 0.000 0.463 201 A N 2.047 124.783 122.820 -0.140 0.000 2.511 201 A HA 0.024 4.341 4.320 -0.004 0.000 0.242 201 A C 0.966 178.315 177.584 -0.393 0.000 1.069 201 A CA -0.220 51.679 52.037 -0.230 0.000 0.763 201 A CB 0.191 18.972 19.000 -0.365 0.000 1.001 201 A HN 0.772 nan 8.150 nan 0.000 0.498 202 L N 1.913 122.856 121.223 -0.467 0.000 2.072 202 L HA 0.171 4.508 4.340 -0.004 0.000 0.205 202 L C 0.027 176.354 176.870 -0.905 0.000 1.079 202 L CA 1.793 56.186 54.840 -0.745 0.000 0.752 202 L CB -0.277 41.210 42.059 -0.954 0.000 0.906 202 L HN 0.579 nan 8.230 nan 0.000 0.436 203 F N 1.046 120.781 119.950 -0.359 0.000 2.686 203 F HA 0.416 4.940 4.527 -0.004 0.000 0.365 203 F C -2.137 173.266 175.800 -0.661 0.000 1.196 203 F CA -2.687 55.101 58.000 -0.352 0.000 1.198 203 F CB 0.379 39.280 39.000 -0.166 0.000 1.454 203 F HN -0.015 nan 8.300 nan 0.000 0.539 204 P HA 0.156 nan 4.420 nan 0.000 0.220 204 P C 0.654 177.574 177.300 -0.633 0.000 1.806 204 P CA 0.116 62.276 63.100 -1.567 0.000 0.976 204 P CB 0.289 31.226 31.700 -1.272 0.000 1.952 205 G N 1.256 109.902 108.800 -0.257 0.000 2.432 205 G HA2 -0.023 3.934 3.960 -0.004 0.000 0.239 205 G HA3 -0.023 3.934 3.960 -0.004 0.000 0.239 205 G C 0.531 175.576 174.900 0.243 0.000 1.291 205 G CA -0.236 44.898 45.100 0.057 0.000 0.863 205 G HN 0.160 nan 8.290 nan 0.000 0.560 206 D N -0.389 120.089 120.400 0.130 0.000 2.289 206 D HA 0.047 4.685 4.640 -0.004 0.000 0.207 206 D C 1.523 177.872 176.300 0.082 0.000 0.966 206 D CA 1.360 55.437 54.000 0.129 0.000 0.868 206 D CB 0.436 41.279 40.800 0.073 0.000 0.943 206 D HN 0.498 nan 8.370 nan 0.000 0.514 207 S N -1.420 114.304 115.700 0.040 0.000 2.688 207 S HA 0.309 4.777 4.470 -0.004 0.000 0.275 207 S C 0.664 175.240 174.600 -0.041 0.000 1.175 207 S CA -0.815 57.382 58.200 -0.006 0.000 0.818 207 S CB 2.003 65.181 63.200 -0.037 0.000 1.157 207 S HN -0.180 nan 8.310 nan 0.000 0.482 208 E N -0.130 120.031 120.200 -0.066 0.000 2.077 208 E HA -0.093 4.255 4.350 -0.004 0.000 0.193 208 E C 1.717 178.203 176.600 -0.190 0.000 0.989 208 E CA 1.346 57.687 56.400 -0.099 0.000 0.800 208 E CB -0.276 29.378 29.700 -0.075 0.000 0.746 208 E HN 0.560 nan 8.360 nan 0.000 0.452 209 I N 1.452 121.873 120.570 -0.249 0.000 2.252 209 I HA -0.236 3.931 4.170 -0.004 0.000 0.245 209 I C 1.904 177.638 176.117 -0.637 0.000 1.102 209 I CA 1.606 62.621 61.300 -0.476 0.000 1.385 209 I CB -0.027 37.686 38.000 -0.478 0.000 1.064 209 I HN -0.035 nan 8.210 nan 0.000 0.414 210 D N -0.504 119.681 120.400 -0.357 0.000 2.144 210 D HA -0.268 4.370 4.640 -0.004 0.000 0.199 210 D C 2.140 178.366 176.300 -0.125 0.000 0.984 210 D CA 1.164 55.050 54.000 -0.190 0.000 0.834 210 D CB -0.075 40.685 40.800 -0.066 0.000 0.955 210 D HN 0.382 nan 8.370 nan 0.000 0.465 211 Q N -0.023 119.693 119.800 -0.140 0.000 2.050 211 Q HA -0.074 4.263 4.340 -0.004 0.000 0.202 211 Q C 2.190 178.033 176.000 -0.263 0.000 0.980 211 Q CA 1.405 57.129 55.803 -0.131 0.000 0.840 211 Q CB -0.466 28.224 28.738 -0.081 0.000 0.898 211 Q HN 0.407 nan 8.270 nan 0.000 0.424 212 L N -0.687 120.326 121.223 -0.350 0.000 2.046 212 L HA -0.163 4.175 4.340 -0.004 0.000 0.208 212 L C 2.131 178.678 176.870 -0.538 0.000 1.077 212 L CA 0.883 55.365 54.840 -0.597 0.000 0.747 212 L CB -0.478 41.248 42.059 -0.555 0.000 0.896 212 L HN 0.248 nan 8.230 nan 0.000 0.432 213 F N 0.339 120.101 119.950 -0.314 0.000 2.171 213 F HA -0.154 4.371 4.527 -0.004 0.000 0.300 213 F C 2.690 178.442 175.800 -0.079 0.000 1.090 213 F CA 1.135 59.082 58.000 -0.088 0.000 1.293 213 F CB -0.909 38.092 39.000 0.001 0.000 1.013 213 F HN 0.010 nan 8.300 nan 0.000 0.486 214 R N -0.041 120.499 120.500 0.067 0.000 2.120 214 R HA -0.120 4.217 4.340 -0.004 0.000 0.234 214 R C 2.228 178.472 176.300 -0.094 0.000 1.123 214 R CA 1.316 57.444 56.100 0.046 0.000 0.975 214 R CB -0.405 29.945 30.300 0.083 0.000 0.866 214 R HN 0.277 nan 8.270 nan 0.000 0.446 215 I N -0.315 119.996 120.570 -0.432 0.000 2.233 215 I HA -0.221 3.947 4.170 -0.004 0.000 0.243 215 I C 1.640 177.792 176.117 0.058 0.000 1.093 215 I CA 0.980 61.950 61.300 -0.550 0.000 1.380 215 I CB -0.225 37.424 38.000 -0.584 0.000 1.067 215 I HN 0.004 nan 8.210 nan 0.000 0.413 216 F N 1.782 121.802 119.950 0.117 0.000 2.161 216 F HA -0.208 4.316 4.527 -0.004 0.000 0.300 216 F C 2.707 178.571 175.800 0.106 0.000 1.089 216 F CA 1.460 59.550 58.000 0.151 0.000 1.282 216 F CB -1.028 38.013 39.000 0.068 0.000 1.010 216 F HN 0.158 nan 8.300 nan 0.000 0.485 217 R N -0.916 119.732 120.500 0.247 0.000 2.093 217 R HA -0.043 4.295 4.340 -0.004 0.000 0.224 217 R C 1.848 178.209 176.300 0.100 0.000 1.101 217 R CA 1.758 57.936 56.100 0.130 0.000 0.979 217 R CB -1.430 28.915 30.300 0.076 0.000 0.877 217 R HN 0.077 nan 8.270 nan 0.000 0.441 218 T N 1.595 116.223 114.554 0.124 0.000 2.777 218 T HA 0.067 4.415 4.350 -0.004 0.000 0.266 218 T C 1.721 176.407 174.700 -0.024 0.000 1.040 218 T CA 1.168 63.300 62.100 0.053 0.000 1.141 218 T CB -0.005 68.987 68.868 0.207 0.000 0.868 218 T HN 0.154 nan 8.240 nan 0.000 0.444 219 L N -0.314 120.969 121.223 0.101 0.000 2.556 219 L HA 0.419 4.756 4.340 -0.004 0.000 0.226 219 L C 1.004 178.022 176.870 0.247 0.000 1.089 219 L CA -0.158 54.737 54.840 0.091 0.000 0.864 219 L CB 0.246 42.260 42.059 -0.075 0.000 1.067 219 L HN 0.385 nan 8.230 nan 0.000 0.477 220 G N 0.199 109.170 108.800 0.284 0.000 3.101 220 G HA2 -0.086 3.871 3.960 -0.004 0.000 0.672 220 G HA3 -0.086 3.871 3.960 -0.004 0.000 0.672 220 G C -0.374 174.654 174.900 0.214 0.000 1.331 220 G CA -0.763 44.477 45.100 0.233 0.000 0.925 220 G HN -0.131 nan 8.290 nan 0.000 0.596 249 S N 1.319 117.122 115.700 0.171 0.000 3.544 249 S HA 0.233 4.701 4.470 -0.004 0.000 0.227 249 S C 0.343 174.938 174.600 -0.009 0.000 1.387 249 S CA 0.096 58.336 58.200 0.068 0.000 1.182 249 S CB -0.178 63.056 63.200 0.057 0.000 1.243 249 S HN 0.529 nan 8.310 nan 0.000 0.467 250 K N -0.302 120.063 120.400 -0.058 0.000 2.493 250 K HA 0.231 4.549 4.320 -0.004 0.000 0.201 250 K C 1.449 177.979 176.600 -0.116 0.000 1.355 250 K CA 0.369 56.611 56.287 -0.076 0.000 0.953 250 K CB 0.048 32.507 32.500 -0.067 0.000 1.316 250 K HN 0.247 nan 8.250 nan 0.000 0.522 251 V N 1.200 121.010 119.914 -0.172 0.000 2.453 251 V HA -0.032 4.085 4.120 -0.004 0.000 0.247 251 V C 0.816 176.784 176.094 -0.210 0.000 1.048 251 V CA 0.897 63.071 62.300 -0.210 0.000 1.049 251 V CB -0.006 31.645 31.823 -0.285 0.000 0.672 251 V HN -0.030 nan 8.190 nan 0.000 0.457 252 V N 1.294 121.092 119.914 -0.192 0.000 2.320 252 V HA 0.274 4.391 4.120 -0.004 0.000 0.268 252 V C -1.715 174.310 176.094 -0.115 0.000 1.021 252 V CA -0.974 61.218 62.300 -0.179 0.000 0.813 252 V CB 0.966 32.641 31.823 -0.248 0.000 1.054 252 V HN 0.290 nan 8.190 nan 0.000 0.444 253 P HA -0.021 nan 4.420 nan 0.000 0.213 253 P C -1.317 175.958 177.300 -0.041 0.000 1.170 253 P CA 1.349 64.416 63.100 -0.055 0.000 0.898 253 P CB -0.770 30.899 31.700 -0.051 0.000 0.787 254 P HA 0.090 nan 4.420 nan 0.000 0.256 254 P C -0.290 177.008 177.300 -0.003 0.000 1.335 254 P CA 0.251 63.341 63.100 -0.017 0.000 0.808 254 P CB -0.243 31.450 31.700 -0.012 0.000 1.305 255 L N 1.554 122.760 121.223 -0.027 0.000 2.275 255 L HA 0.256 4.594 4.340 -0.004 0.000 0.288 255 L C 0.347 177.226 176.870 0.015 0.000 1.046 255 L CA -0.957 53.871 54.840 -0.020 0.000 0.805 255 L CB 0.567 42.546 42.059 -0.134 0.000 1.193 255 L HN -0.057 nan 8.230 nan 0.000 0.426 256 D N 1.500 121.944 120.400 0.073 0.000 2.369 256 D HA -0.023 4.614 4.640 -0.004 0.000 0.241 256 D C 0.819 177.156 176.300 0.063 0.000 1.271 256 D CA -0.153 53.895 54.000 0.080 0.000 0.942 256 D CB 0.464 41.337 40.800 0.121 0.000 1.129 256 D HN 0.663 nan 8.370 nan 0.000 0.476 257 E N -0.607 119.627 120.200 0.057 0.000 2.118 257 E HA -0.266 4.081 4.350 -0.004 0.000 0.195 257 E C 0.977 177.619 176.600 0.070 0.000 0.992 257 E CA 1.324 57.747 56.400 0.038 0.000 0.804 257 E CB 0.038 29.755 29.700 0.029 0.000 0.741 257 E HN 0.447 nan 8.360 nan 0.000 0.458 258 D N -0.562 119.925 120.400 0.144 0.000 2.103 258 D HA -0.085 4.552 4.640 -0.004 0.000 0.199 258 D C 1.822 178.218 176.300 0.159 0.000 0.978 258 D CA 1.239 55.397 54.000 0.264 0.000 0.829 258 D CB -0.683 40.322 40.800 0.343 0.000 0.981 258 D HN 0.334 nan 8.370 nan 0.000 0.464 259 G N 0.794 109.623 108.800 0.048 0.000 2.459 259 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.217 259 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.217 259 G C 1.763 176.525 174.900 -0.231 0.000 1.183 259 G CA 0.628 45.509 45.100 -0.364 0.000 0.776 259 G HN 0.216 nan 8.290 nan 0.000 0.552 260 R N -0.055 120.368 120.500 -0.129 0.000 2.105 260 R HA -0.040 4.297 4.340 -0.004 0.000 0.239 260 R C 2.954 179.183 176.300 -0.118 0.000 1.135 260 R CA 1.343 57.378 56.100 -0.108 0.000 0.967 260 R CB -0.324 29.944 30.300 -0.054 0.000 0.861 260 R HN 0.421 nan 8.270 nan 0.000 0.442 261 S N 0.615 116.269 115.700 -0.078 0.000 2.345 261 S HA -0.120 4.347 4.470 -0.004 0.000 0.220 261 S C 1.858 176.411 174.600 -0.077 0.000 1.031 261 S CA 1.105 59.288 58.200 -0.028 0.000 0.996 261 S CB -0.190 63.094 63.200 0.141 0.000 0.882 261 S HN 0.259 nan 8.310 nan 0.000 0.445 262 L N 1.473 122.505 121.223 -0.319 0.000 2.046 262 L HA 0.042 4.380 4.340 -0.004 0.000 0.208 262 L C 2.165 178.955 176.870 -0.135 0.000 1.077 262 L CA 1.747 56.283 54.840 -0.506 0.000 0.747 262 L CB -0.899 40.634 42.059 -0.877 0.000 0.896 262 L HN 0.448 nan 8.230 nan 0.000 0.432 263 L N -0.371 120.822 121.223 -0.051 0.000 2.012 263 L HA -0.187 4.150 4.340 -0.004 0.000 0.210 263 L C 2.729 179.589 176.870 -0.017 0.000 1.073 263 L CA 2.218 57.051 54.840 -0.012 0.000 0.748 263 L CB -0.950 40.983 42.059 -0.209 0.000 0.891 263 L HN 0.615 nan 8.230 nan 0.000 0.431 264 S N -1.861 113.837 115.700 -0.004 0.000 2.447 264 S HA -0.182 4.286 4.470 -0.004 0.000 0.233 264 S C 1.790 176.423 174.600 0.056 0.000 1.006 264 S CA 0.978 59.200 58.200 0.036 0.000 0.957 264 S CB -0.495 62.666 63.200 -0.065 0.000 0.773 264 S HN 0.694 nan 8.310 nan 0.000 0.507 265 Q N 0.080 119.918 119.800 0.064 0.000 2.269 265 Q HA 0.251 4.589 4.340 -0.004 0.000 0.201 265 Q C 2.057 178.149 176.000 0.153 0.000 0.946 265 Q CA 0.894 56.781 55.803 0.140 0.000 0.877 265 Q CB -0.214 28.597 28.738 0.121 0.000 0.963 265 Q HN 0.604 nan 8.270 nan 0.000 0.472 266 M N -0.103 119.554 119.600 0.094 0.000 2.419 266 M HA -0.013 4.465 4.480 -0.004 0.000 0.264 266 M C 0.981 177.325 176.300 0.074 0.000 1.082 266 M CA 1.005 56.362 55.300 0.096 0.000 1.119 266 M CB 0.431 33.072 32.600 0.067 0.000 1.398 266 M HN 0.113 nan 8.290 nan 0.000 0.453 267 L N -1.160 120.064 121.223 0.002 0.000 3.017 267 L HA 0.207 4.545 4.340 -0.004 0.000 0.255 267 L C 0.175 177.151 176.870 0.176 0.000 1.247 267 L CA -0.414 54.343 54.840 -0.138 0.000 1.038 267 L CB -0.564 41.245 42.059 -0.416 0.000 1.380 267 L HN 0.177 nan 8.230 nan 0.000 0.548 268 H N -1.153 118.028 119.070 0.183 0.000 2.928 268 H HA -0.052 4.502 4.556 -0.004 0.000 0.338 268 H C 0.783 176.283 175.328 0.287 0.000 1.047 268 H CA 0.226 56.386 56.048 0.185 0.000 1.435 268 H CB 0.754 30.620 29.762 0.173 0.000 1.428 268 H HN 0.057 nan 8.280 nan 0.000 0.590 269 Y N 1.356 121.935 120.300 0.464 0.000 2.128 269 Y HA -0.216 4.332 4.550 -0.004 0.000 0.284 269 Y C 1.386 177.468 175.900 0.303 0.000 1.154 269 Y CA 1.608 59.916 58.100 0.347 0.000 1.149 269 Y CB -0.164 38.443 38.460 0.245 0.000 0.976 269 Y HN 0.661 nan 8.280 nan 0.000 0.505 270 D N 0.295 121.054 120.400 0.598 0.000 2.339 270 D HA 0.048 4.686 4.640 -0.004 0.000 0.256 270 D C -1.929 174.455 176.300 0.139 0.000 1.214 270 D CA -1.885 52.273 54.000 0.263 0.000 0.877 270 D CB 1.372 42.262 40.800 0.150 0.000 1.111 270 D HN 0.041 nan 8.370 nan 0.000 0.478 271 P HA -0.081 nan 4.420 nan 0.000 0.220 271 P C 0.766 178.092 177.300 0.044 0.000 1.148 271 P CA 0.696 63.853 63.100 0.095 0.000 0.803 271 P CB 0.394 32.144 31.700 0.084 0.000 0.782 272 N N -0.335 118.375 118.700 0.017 0.000 2.244 272 N HA -0.101 4.637 4.740 -0.004 0.000 0.183 272 N C 1.380 176.858 175.510 -0.053 0.000 1.016 272 N CA 1.156 54.200 53.050 -0.011 0.000 0.866 272 N CB -0.409 38.075 38.487 -0.005 0.000 0.980 272 N HN 0.258 nan 8.380 nan 0.000 0.430 273 K N -0.020 120.291 120.400 -0.149 0.000 2.356 273 K HA 0.120 4.438 4.320 -0.004 0.000 0.195 273 K C 0.613 177.067 176.600 -0.244 0.000 1.037 273 K CA -0.251 55.849 56.287 -0.312 0.000 1.014 273 K CB 0.541 32.598 32.500 -0.738 0.000 0.815 273 K HN 0.048 nan 8.250 nan 0.000 0.507 274 R N 1.902 122.353 120.500 -0.082 0.000 2.640 274 R HA 0.069 4.407 4.340 -0.004 0.000 0.270 274 R C -0.096 176.263 176.300 0.099 0.000 1.024 274 R CA -0.003 56.159 56.100 0.103 0.000 1.085 274 R CB 0.273 30.690 30.300 0.194 0.000 0.963 274 R HN 0.075 nan 8.270 nan 0.000 0.426 275 I N 2.924 123.574 120.570 0.134 0.000 2.754 275 I HA -0.055 4.112 4.170 -0.004 0.000 0.285 275 I C 0.298 176.497 176.117 0.136 0.000 1.166 275 I CA 0.444 61.822 61.300 0.130 0.000 1.417 275 I CB 0.858 38.945 38.000 0.145 0.000 1.382 275 I HN 0.798 nan 8.210 nan 0.000 0.588 276 S N 5.622 121.399 115.700 0.129 0.000 2.632 276 S HA 0.404 4.872 4.470 -0.004 0.000 0.271 276 S C 1.001 175.692 174.600 0.152 0.000 1.260 276 S CA -0.206 58.079 58.200 0.142 0.000 1.010 276 S CB 1.726 65.001 63.200 0.124 0.000 0.965 276 S HN 0.788 nan 8.310 nan 0.000 0.534 277 A N 1.758 124.678 122.820 0.168 0.000 1.940 277 A HA -0.110 4.208 4.320 -0.004 0.000 0.219 277 A C 2.177 179.811 177.584 0.084 0.000 1.176 277 A CA 1.766 53.870 52.037 0.111 0.000 0.631 277 A CB -0.859 18.184 19.000 0.071 0.000 0.814 277 A HN 0.932 nan 8.150 nan 0.000 0.446 278 K N -0.502 119.959 120.400 0.100 0.000 2.026 278 K HA -0.078 4.240 4.320 -0.004 0.000 0.208 278 K C 2.158 178.824 176.600 0.111 0.000 1.048 278 K CA 1.176 57.515 56.287 0.087 0.000 0.929 278 K CB -0.291 32.263 32.500 0.090 0.000 0.713 278 K HN 0.391 nan 8.250 nan 0.000 0.439 279 A N 0.676 123.573 122.820 0.128 0.000 2.015 279 A HA -0.023 4.294 4.320 -0.004 0.000 0.219 279 A C 2.162 179.873 177.584 0.211 0.000 1.163 279 A CA 1.583 53.711 52.037 0.151 0.000 0.646 279 A CB -0.444 18.638 19.000 0.137 0.000 0.806 279 A HN 0.448 nan 8.150 nan 0.000 0.448 280 A N -0.259 122.691 122.820 0.216 0.000 1.968 280 A HA 0.096 4.413 4.320 -0.004 0.000 0.217 280 A C 1.994 179.837 177.584 0.432 0.000 1.169 280 A CA 1.087 53.308 52.037 0.306 0.000 0.638 280 A CB -0.495 18.647 19.000 0.237 0.000 0.812 280 A HN 0.447 nan 8.150 nan 0.000 0.446 281 L N -0.971 120.398 121.223 0.243 0.000 2.265 281 L HA -0.134 4.203 4.340 -0.004 0.000 0.215 281 L C 2.371 179.473 176.870 0.386 0.000 1.117 281 L CA 0.901 55.860 54.840 0.198 0.000 0.782 281 L CB -0.208 41.850 42.059 -0.002 0.000 0.914 281 L HN 0.423 nan 8.230 nan 0.000 0.441 282 A N -2.539 120.482 122.820 0.334 0.000 2.423 282 A HA 0.039 4.357 4.320 -0.004 0.000 0.246 282 A C 0.600 178.361 177.584 0.295 0.000 1.278 282 A CA -0.320 51.885 52.037 0.280 0.000 0.903 282 A CB -0.505 18.604 19.000 0.181 0.000 0.997 282 A HN 0.259 nan 8.150 nan 0.000 0.510 283 H N 1.010 120.280 119.070 0.334 0.000 2.764 283 H HA 0.115 4.668 4.556 -0.004 0.000 0.341 283 H C -1.610 173.835 175.328 0.195 0.000 1.072 283 H CA -1.176 55.020 56.048 0.246 0.000 1.444 283 H CB 1.277 31.184 29.762 0.241 0.000 1.458 283 H HN 0.022 nan 8.280 nan 0.000 0.572 284 P HA -0.241 nan 4.420 nan 0.000 0.218 284 P C 1.400 178.740 177.300 0.067 0.000 1.150 284 P CA 1.181 64.227 63.100 -0.089 0.000 0.841 284 P CB -0.254 31.321 31.700 -0.209 0.000 0.784 285 F N -0.824 119.173 119.950 0.079 0.000 2.250 285 F HA -0.132 4.393 4.527 -0.004 0.000 0.301 285 F C 1.498 177.098 175.800 -0.333 0.000 1.077 285 F CA 1.336 59.243 58.000 -0.154 0.000 1.348 285 F CB -0.511 38.294 39.000 -0.326 0.000 1.040 285 F HN -0.209 nan 8.300 nan 0.000 0.509 286 F N 0.009 119.959 119.950 -0.000 0.000 2.727 286 F HA 0.151 4.675 4.527 -0.004 0.000 0.302 286 F C 2.019 177.646 175.800 -0.288 0.000 1.097 286 F CA -0.038 57.810 58.000 -0.253 0.000 1.330 286 F CB -0.948 37.954 39.000 -0.163 0.000 1.084 286 F HN -0.034 nan 8.300 nan 0.000 0.578 287 Q N 0.563 120.334 119.800 -0.049 0.000 2.152 287 Q HA -0.209 4.128 4.340 -0.004 0.000 0.206 287 Q C 1.019 176.952 176.000 -0.111 0.000 0.985 287 Q CA 1.749 57.515 55.803 -0.061 0.000 0.863 287 Q CB -0.205 28.507 28.738 -0.044 0.000 0.904 287 Q HN 0.437 nan 8.270 nan 0.000 0.422 288 D N -0.725 119.579 120.400 -0.160 0.000 2.463 288 D HA 0.032 4.669 4.640 -0.004 0.000 0.224 288 D C -0.078 176.109 176.300 -0.189 0.000 1.174 288 D CA -0.258 53.650 54.000 -0.154 0.000 0.829 288 D CB -0.111 40.606 40.800 -0.138 0.000 0.993 288 D HN -0.073 nan 8.370 nan 0.000 0.497 289 V N 1.773 121.540 119.914 -0.244 0.000 2.585 289 V HA 0.254 4.372 4.120 -0.004 0.000 0.296 289 V C 0.795 176.773 176.094 -0.192 0.000 1.035 289 V CA 0.694 62.835 62.300 -0.266 0.000 1.084 289 V CB 0.633 32.175 31.823 -0.468 0.000 0.953 289 V HN 0.558 nan 8.190 nan 0.000 0.483 290 T N 3.646 118.124 114.554 -0.127 0.000 2.765 290 T HA 0.477 4.825 4.350 -0.004 0.000 0.251 290 T C -0.092 174.582 174.700 -0.044 0.000 1.027 290 T CA -0.605 61.449 62.100 -0.077 0.000 1.030 290 T CB 0.997 69.828 68.868 -0.062 0.000 1.935 290 T HN 0.577 nan 8.240 nan 0.000 0.563 291 K N 1.991 122.373 120.400 -0.029 0.000 2.950 291 K HA 0.373 4.690 4.320 -0.004 0.000 0.199 291 K C -2.921 173.660 176.600 -0.032 0.000 1.144 291 K CA -1.384 54.894 56.287 -0.015 0.000 0.983 291 K CB 0.861 33.369 32.500 0.013 0.000 1.187 291 K HN 0.402 nan 8.250 nan 0.000 0.595 292 P HA 0.084 nan 4.420 nan 0.000 0.272 292 P C -0.561 176.705 177.300 -0.056 0.000 1.230 292 P CA -0.615 62.454 63.100 -0.052 0.000 0.788 292 P CB 0.876 32.540 31.700 -0.061 0.000 0.949 293 V N 4.276 124.175 119.914 -0.026 0.000 2.498 293 V HA 0.233 4.350 4.120 -0.004 0.000 0.279 293 V C -1.596 174.497 176.094 -0.002 0.000 1.048 293 V CA -1.213 61.076 62.300 -0.019 0.000 0.967 293 V CB 0.605 32.426 31.823 -0.004 0.000 0.988 293 V HN 0.677 nan 8.190 nan 0.000 0.473 294 P HA 0.188 nan 4.420 nan 0.000 0.274 294 P C -0.825 176.536 177.300 0.101 0.000 1.246 294 P CA -0.375 62.719 63.100 -0.009 0.000 0.795 294 P CB 0.288 31.834 31.700 -0.256 0.000 1.006 295 H N -0.071 119.144 119.070 0.243 0.000 3.092 295 H HA 0.487 5.041 4.556 -0.004 0.000 0.263 295 H C 0.092 175.559 175.328 0.231 0.000 1.611 295 H CA -0.607 55.553 56.048 0.186 0.000 1.457 295 H CB -0.913 28.935 29.762 0.143 0.000 1.731 295 H HN 0.140 nan 8.280 nan 0.000 0.532 296 L N 0.000 121.291 121.223 0.113 0.000 2.949 296 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 296 L CA 0.000 54.880 54.840 0.066 0.000 0.813 296 L CB 0.000 42.005 42.059 -0.090 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502