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 3h3z_1_B DATA FIRST_RESID 3 DATA SEQUENCE HEAQKAIARN SLLIRSLPEQ HVDALLSQAV WRSYDRGETL FLQEEKAQAI DATA SEQUENCE HVVIDGWVKL FRXTPTGSEA VVSVFTRGES FGEAVALRNT PYPVSAEAVT DATA SEQUENCE PCEVXHIPSP VFVSLXRRDP EICISILATT FGHLHSLVAQ LEQLKAQTGA DATA SEQUENCE QRVAEFLLEL cDCDTGAcEV TLPYDKXLIA GRLGXKPESL SRAFSRLKAA DATA SEQUENCE GVTVKRNHAE IEDIALLRDY AESDXXXSWS K 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.151 175.328 -0.294 0.000 0.993 3 H CA 0.000 55.751 56.048 -0.495 0.000 1.023 3 H CB 0.000 29.070 29.762 -1.153 0.000 1.292 4 E N 1.370 121.519 120.200 -0.084 0.000 2.085 4 E HA -0.193 4.157 4.350 0.000 0.000 0.194 4 E C 2.214 178.811 176.600 -0.006 0.000 0.994 4 E CA 1.269 57.656 56.400 -0.022 0.000 0.801 4 E CB 0.137 29.825 29.700 -0.020 0.000 0.743 4 E HN 0.548 nan 8.360 nan 0.000 0.453 5 A N 0.435 123.240 122.820 -0.026 0.000 1.933 5 A HA -0.230 4.090 4.320 0.000 0.000 0.218 5 A C 2.000 179.598 177.584 0.024 0.000 1.175 5 A CA 1.501 53.536 52.037 -0.004 0.000 0.628 5 A CB -0.323 18.667 19.000 -0.016 0.000 0.814 5 A HN 0.182 nan 8.150 nan 0.000 0.444 6 Q N 0.012 119.818 119.800 0.011 0.000 2.096 6 Q HA -0.001 4.339 4.340 0.000 0.000 0.197 6 Q C 1.943 178.062 176.000 0.199 0.000 0.964 6 Q CA 1.557 57.410 55.803 0.083 0.000 0.838 6 Q CB -0.244 28.486 28.738 -0.013 0.000 0.906 6 Q HN 0.667 nan 8.270 nan 0.000 0.444 7 K N 0.357 120.864 120.400 0.179 0.000 2.103 7 K HA -0.092 4.228 4.320 0.000 0.000 0.207 7 K C 2.038 178.722 176.600 0.141 0.000 1.048 7 K CA 1.181 57.613 56.287 0.242 0.000 0.930 7 K CB -0.252 32.362 32.500 0.191 0.000 0.716 7 K HN 0.205 nan 8.250 nan 0.000 0.444 8 A N 1.486 124.361 122.820 0.091 0.000 1.902 8 A HA -0.144 4.176 4.320 0.000 0.000 0.217 8 A C 2.101 179.722 177.584 0.060 0.000 1.181 8 A CA 1.283 53.357 52.037 0.063 0.000 0.623 8 A CB -0.538 18.486 19.000 0.041 0.000 0.818 8 A HN 0.181 nan 8.150 nan 0.000 0.443 9 I N -0.277 120.334 120.570 0.068 0.000 2.315 9 I HA -0.229 3.941 4.170 0.000 0.000 0.248 9 I C 2.896 179.045 176.117 0.053 0.000 1.117 9 I CA 0.928 62.261 61.300 0.054 0.000 1.404 9 I CB -0.341 37.692 38.000 0.056 0.000 1.071 9 I HN 0.334 nan 8.210 nan 0.000 0.419 10 A N 0.987 123.854 122.820 0.079 0.000 1.972 10 A HA -0.190 4.130 4.320 0.000 0.000 0.219 10 A C 2.347 179.949 177.584 0.030 0.000 1.169 10 A CA 1.354 53.418 52.037 0.045 0.000 0.635 10 A CB -0.572 18.463 19.000 0.058 0.000 0.810 10 A HN 0.340 nan 8.150 nan 0.000 0.446 11 R N -0.333 120.196 120.500 0.048 0.000 2.193 11 R HA -0.088 4.252 4.340 0.000 0.000 0.229 11 R C 1.368 177.690 176.300 0.038 0.000 1.110 11 R CA 1.360 57.486 56.100 0.044 0.000 0.988 11 R CB -0.419 29.912 30.300 0.050 0.000 0.871 11 R HN 0.691 nan 8.270 nan 0.000 0.458 12 N N 0.468 119.187 118.700 0.031 0.000 2.512 12 N HA -0.078 4.663 4.740 0.000 0.000 0.183 12 N C 0.161 175.687 175.510 0.027 0.000 1.073 12 N CA 0.360 53.425 53.050 0.026 0.000 0.911 12 N CB 0.190 38.687 38.487 0.016 0.000 0.964 12 N HN 0.145 nan 8.380 nan 0.000 0.447 13 S N -0.084 115.628 115.700 0.020 0.000 2.601 13 S HA 0.127 4.597 4.470 0.000 0.000 0.271 13 S C 1.171 175.788 174.600 0.027 0.000 1.305 13 S CA -0.777 57.432 58.200 0.014 0.000 1.022 13 S CB 1.553 64.739 63.200 -0.023 0.000 0.940 13 S HN 0.060 nan 8.310 nan 0.000 0.525 14 L N 1.763 123.007 121.223 0.035 0.000 2.021 14 L HA -0.110 4.230 4.340 0.000 0.000 0.215 14 L C 2.288 179.177 176.870 0.032 0.000 1.074 14 L CA 1.873 56.746 54.840 0.055 0.000 0.760 14 L CB -0.875 41.214 42.059 0.051 0.000 0.889 14 L HN 0.878 nan 8.230 nan 0.000 0.433 15 L N -0.919 120.288 121.223 -0.027 0.000 1.994 15 L HA -0.216 4.124 4.340 0.000 0.000 0.208 15 L C 2.263 179.129 176.870 -0.007 0.000 1.071 15 L CA 1.869 56.670 54.840 -0.065 0.000 0.745 15 L CB -0.558 41.398 42.059 -0.172 0.000 0.892 15 L HN 0.217 nan 8.230 nan 0.000 0.431 16 I N -0.360 120.208 120.570 -0.003 0.000 2.353 16 I HA -0.180 3.990 4.170 0.000 0.000 0.248 16 I C 2.610 178.761 176.117 0.057 0.000 1.119 16 I CA 1.171 62.490 61.300 0.032 0.000 1.417 16 I CB -1.370 36.643 38.000 0.022 0.000 1.078 16 I HN 0.437 nan 8.210 nan 0.000 0.421 17 R N 1.113 121.653 120.500 0.066 0.000 2.249 17 R HA -0.101 4.239 4.340 0.000 0.000 0.230 17 R C 1.721 178.087 176.300 0.111 0.000 1.121 17 R CA 1.488 57.650 56.100 0.105 0.000 0.997 17 R CB 0.092 30.471 30.300 0.132 0.000 0.867 17 R HN 0.227 nan 8.270 nan 0.000 0.465 18 S N -0.038 115.703 115.700 0.068 0.000 2.535 18 S HA 0.202 4.672 4.470 0.000 0.000 0.214 18 S C 0.453 175.066 174.600 0.022 0.000 0.980 18 S CA -0.247 57.958 58.200 0.008 0.000 0.907 18 S CB 0.278 63.485 63.200 0.012 0.000 0.790 18 S HN 0.154 nan 8.310 nan 0.000 0.510 19 L N 2.420 123.679 121.223 0.059 0.000 2.421 19 L HA 0.364 4.704 4.340 0.000 0.000 0.263 19 L C -2.462 174.449 176.870 0.067 0.000 1.122 19 L CA -2.497 52.384 54.840 0.069 0.000 0.804 19 L CB 0.141 42.263 42.059 0.103 0.000 1.150 19 L HN -0.099 nan 8.230 nan 0.000 0.457 20 P HA 0.033 nan 4.420 nan 0.000 0.271 20 P C 0.139 177.511 177.300 0.121 0.000 1.233 20 P CA -0.290 62.883 63.100 0.121 0.000 0.764 20 P CB 0.422 32.259 31.700 0.229 0.000 0.825 21 E N 3.836 124.077 120.200 0.069 0.000 2.169 21 E HA -0.334 4.016 4.350 0.000 0.000 0.202 21 E C 1.167 177.776 176.600 0.016 0.000 1.016 21 E CA 1.130 57.557 56.400 0.045 0.000 0.817 21 E CB -0.532 29.186 29.700 0.030 0.000 0.736 21 E HN 0.510 nan 8.360 nan 0.000 0.462 22 Q N 0.427 120.209 119.800 -0.030 0.000 2.482 22 Q HA -0.093 4.247 4.340 0.000 0.000 0.209 22 Q C 0.408 176.252 176.000 -0.260 0.000 0.961 22 Q CA 1.304 57.018 55.803 -0.147 0.000 0.945 22 Q CB -0.078 28.527 28.738 -0.221 0.000 1.012 22 Q HN 0.604 nan 8.270 nan 0.000 0.515 23 H N -0.971 118.102 119.070 0.005 0.000 3.017 23 H HA 0.184 4.740 4.556 0.000 0.000 0.255 23 H C 1.969 177.308 175.328 0.017 0.000 0.990 23 H CA 0.325 56.374 56.048 0.002 0.000 1.205 23 H CB 0.774 30.525 29.762 -0.018 0.000 1.460 23 H HN -0.042 nan 8.280 nan 0.000 0.478 24 V N 1.493 121.488 119.914 0.134 0.000 2.226 24 V HA -0.389 3.731 4.120 0.000 0.000 0.254 24 V C 1.708 177.854 176.094 0.087 0.000 1.065 24 V CA 2.460 64.820 62.300 0.101 0.000 1.039 24 V CB -0.373 31.496 31.823 0.077 0.000 0.653 24 V HN 0.499 nan 8.190 nan 0.000 0.450 25 D N 0.044 120.487 120.400 0.070 0.000 2.190 25 D HA -0.162 4.478 4.640 0.000 0.000 0.200 25 D C 2.033 178.378 176.300 0.075 0.000 0.992 25 D CA 1.728 55.769 54.000 0.069 0.000 0.854 25 D CB -0.386 40.444 40.800 0.050 0.000 0.936 25 D HN 0.538 nan 8.370 nan 0.000 0.462 26 A N -0.262 122.602 122.820 0.073 0.000 2.067 26 A HA 0.002 4.322 4.320 0.000 0.000 0.217 26 A C 2.063 179.690 177.584 0.072 0.000 1.156 26 A CA 0.453 52.532 52.037 0.070 0.000 0.683 26 A CB -0.295 18.748 19.000 0.071 0.000 0.808 26 A HN 0.196 nan 8.150 nan 0.000 0.455 27 L N -0.473 120.798 121.223 0.080 0.000 2.102 27 L HA 0.104 4.444 4.340 0.000 0.000 0.202 27 L C 2.184 179.084 176.870 0.050 0.000 1.076 27 L CA 1.266 56.149 54.840 0.072 0.000 0.761 27 L CB -0.364 41.757 42.059 0.103 0.000 0.921 27 L HN 0.354 nan 8.230 nan 0.000 0.444 28 L N -1.059 120.202 121.223 0.065 0.000 2.187 28 L HA -0.217 4.124 4.340 0.000 0.000 0.213 28 L C 2.274 179.223 176.870 0.132 0.000 1.100 28 L CA 1.100 55.989 54.840 0.082 0.000 0.765 28 L CB -0.541 41.594 42.059 0.127 0.000 0.904 28 L HN 0.248 nan 8.230 nan 0.000 0.437 29 S N -0.980 114.789 115.700 0.115 0.000 2.489 29 S HA -0.104 4.366 4.470 0.000 0.000 0.228 29 S C 1.529 176.195 174.600 0.111 0.000 0.995 29 S CA 0.764 59.041 58.200 0.129 0.000 0.934 29 S CB -0.002 63.255 63.200 0.095 0.000 0.771 29 S HN 0.504 nan 8.310 nan 0.000 0.522 30 Q N 0.623 120.461 119.800 0.064 0.000 2.220 30 Q HA 0.390 4.730 4.340 0.000 0.000 0.205 30 Q C 0.218 176.205 176.000 -0.022 0.000 0.865 30 Q CA -0.396 55.427 55.803 0.034 0.000 0.960 30 Q CB 0.441 29.192 28.738 0.022 0.000 1.097 30 Q HN 0.421 nan 8.270 nan 0.000 0.493 31 A N 0.734 123.514 122.820 -0.067 0.000 2.445 31 A HA 0.304 4.624 4.320 0.000 0.000 0.242 31 A C 0.003 177.403 177.584 -0.307 0.000 1.075 31 A CA -0.138 51.713 52.037 -0.310 0.000 0.777 31 A CB 0.571 19.186 19.000 -0.641 0.000 1.013 31 A HN 0.127 nan 8.150 nan 0.000 0.493 32 V N 2.002 121.709 119.914 -0.346 0.000 2.370 32 V HA 0.270 4.390 4.120 0.000 0.000 0.283 32 V C -0.878 175.047 176.094 -0.282 0.000 1.023 32 V CA -0.275 61.934 62.300 -0.152 0.000 0.857 32 V CB 0.721 32.536 31.823 -0.013 0.000 0.985 32 V HN 0.858 nan 8.190 nan 0.000 0.443 33 W N 5.360 126.649 121.300 -0.018 0.000 2.361 33 W HA 0.730 5.390 4.660 0.000 0.000 0.309 33 W C 0.400 176.958 176.519 0.064 0.000 1.122 33 W CA -0.562 56.755 57.345 -0.047 0.000 1.208 33 W CB 0.886 30.189 29.460 -0.263 0.000 1.246 33 W HN 0.266 nan 8.180 nan 0.000 0.490 34 R N 1.666 122.337 120.500 0.285 0.000 2.771 34 R HA 0.588 4.929 4.340 0.000 0.000 0.274 34 R C -0.842 175.496 176.300 0.062 0.000 0.987 34 R CA -1.185 55.000 56.100 0.143 0.000 0.908 34 R CB 2.047 32.423 30.300 0.127 0.000 1.213 34 R HN 0.334 nan 8.270 nan 0.000 0.468 35 S N 1.149 116.767 115.700 -0.137 0.000 2.549 35 S HA 0.695 5.165 4.470 0.000 0.000 0.297 35 S C -1.221 173.130 174.600 -0.416 0.000 1.115 35 S CA -0.472 57.669 58.200 -0.098 0.000 1.059 35 S CB 0.926 64.122 63.200 -0.006 0.000 1.046 35 S HN 0.360 nan 8.310 nan 0.000 0.506 36 Y N 0.527 120.888 120.300 0.102 0.000 2.442 36 Y HA 0.351 4.901 4.550 0.000 0.000 0.344 36 Y C -0.052 175.891 175.900 0.072 0.000 0.976 36 Y CA -1.111 57.040 58.100 0.086 0.000 1.040 36 Y CB 1.196 39.710 38.460 0.090 0.000 1.228 36 Y HN 0.496 nan 8.280 nan 0.000 0.451 37 D N 1.541 122.049 120.400 0.179 0.000 2.358 37 D HA 0.141 4.781 4.640 0.000 0.000 0.244 37 D C 0.105 176.483 176.300 0.130 0.000 1.163 37 D CA -0.537 53.535 54.000 0.121 0.000 0.945 37 D CB 0.776 41.623 40.800 0.078 0.000 1.152 37 D HN 0.449 nan 8.370 nan 0.000 0.451 38 R N -0.062 120.493 120.500 0.092 0.000 2.585 38 R HA 0.216 4.556 4.340 0.000 0.000 0.275 38 R C 1.017 177.351 176.300 0.057 0.000 1.018 38 R CA 1.025 57.170 56.100 0.074 0.000 1.072 38 R CB -0.066 30.261 30.300 0.045 0.000 0.953 38 R HN 0.667 nan 8.270 nan 0.000 0.419 39 G N 2.523 111.351 108.800 0.048 0.000 2.205 39 G HA2 -0.337 3.623 3.960 0.000 0.000 0.261 39 G HA3 -0.337 3.623 3.960 0.000 0.000 0.261 39 G C 0.036 174.967 174.900 0.052 0.000 0.980 39 G CA 0.452 45.570 45.100 0.030 0.000 0.632 39 G HN 0.692 nan 8.290 nan 0.000 0.533 40 E N 1.143 121.399 120.200 0.093 0.000 2.338 40 E HA 0.445 4.795 4.350 0.000 0.000 0.272 40 E C 0.148 176.802 176.600 0.090 0.000 1.029 40 E CA -0.068 56.411 56.400 0.132 0.000 0.872 40 E CB 0.353 30.192 29.700 0.232 0.000 1.015 40 E HN 0.104 nan 8.360 nan 0.000 0.417 41 T N 4.831 119.428 114.554 0.071 0.000 2.870 41 T HA 0.074 4.425 4.350 0.000 0.000 0.300 41 T C 0.970 175.640 174.700 -0.050 0.000 0.989 41 T CA -0.312 61.779 62.100 -0.015 0.000 1.139 41 T CB 0.554 69.427 68.868 0.009 0.000 0.920 41 T HN 0.398 nan 8.240 nan 0.000 0.537 42 L N 3.339 124.384 121.223 -0.296 0.000 2.221 42 L HA 0.365 4.705 4.340 0.000 0.000 0.202 42 L C 0.203 177.011 176.870 -0.103 0.000 1.074 42 L CA 1.109 55.749 54.840 -0.333 0.000 0.795 42 L CB -0.128 41.581 42.059 -0.583 0.000 0.960 42 L HN 0.792 nan 8.230 nan 0.000 0.458 43 F N -3.528 116.271 119.950 -0.251 0.000 2.773 43 F HA 0.656 5.183 4.527 0.000 0.000 0.314 43 F C -1.437 174.192 175.800 -0.286 0.000 1.160 43 F CA -1.789 56.050 58.000 -0.268 0.000 0.920 43 F CB 0.769 39.474 39.000 -0.493 0.000 1.323 43 F HN -0.370 nan 8.300 nan 0.000 0.457 44 L N 1.443 122.722 121.223 0.093 0.000 2.354 44 L HA 0.491 4.831 4.340 0.000 0.000 0.264 44 L C -0.330 176.611 176.870 0.119 0.000 1.008 44 L CA -1.123 53.720 54.840 0.005 0.000 0.819 44 L CB 2.111 44.187 42.059 0.027 0.000 1.339 44 L HN 0.854 nan 8.230 nan 0.000 0.420 45 Q N 1.306 121.125 119.800 0.032 0.000 2.369 45 Q HA -0.083 4.257 4.340 0.000 0.000 0.295 45 Q C -0.043 176.033 176.000 0.128 0.000 1.075 45 Q CA 0.687 56.546 55.803 0.094 0.000 0.941 45 Q CB 0.435 29.182 28.738 0.015 0.000 1.260 45 Q HN 0.584 nan 8.270 nan 0.000 0.417 46 E N -0.099 120.189 120.200 0.146 0.000 3.975 46 E HA -0.229 4.121 4.350 0.000 0.000 0.342 46 E C -0.827 175.837 176.600 0.106 0.000 0.677 46 E CA 1.576 58.035 56.400 0.099 0.000 1.238 46 E CB -1.085 28.653 29.700 0.062 0.000 1.665 46 E HN 0.798 nan 8.360 nan 0.000 0.429 47 E N 0.916 121.234 120.200 0.197 0.000 2.392 47 E HA 0.223 4.573 4.350 0.000 0.000 0.256 47 E C 0.196 176.831 176.600 0.059 0.000 1.145 47 E CA -0.104 56.402 56.400 0.178 0.000 0.929 47 E CB 0.760 30.621 29.700 0.269 0.000 0.998 47 E HN -0.069 nan 8.360 nan 0.000 0.442 48 K N 0.843 121.228 120.400 -0.024 0.000 2.379 48 K HA 0.244 4.564 4.320 0.000 0.000 0.284 48 K C -0.617 175.781 176.600 -0.337 0.000 1.044 48 K CA -0.026 56.161 56.287 -0.167 0.000 0.974 48 K CB 0.534 32.978 32.500 -0.093 0.000 0.962 48 K HN 0.562 nan 8.250 nan 0.000 0.474 49 A N 4.887 127.315 122.820 -0.654 0.000 2.457 49 A HA 0.211 4.531 4.320 0.000 0.000 0.298 49 A C 0.613 177.981 177.584 -0.360 0.000 1.288 49 A CA 0.004 51.542 52.037 -0.832 0.000 0.956 49 A CB -0.198 18.236 19.000 -0.943 0.000 1.135 49 A HN 0.950 nan 8.150 nan 0.000 0.535 50 Q N 0.907 120.583 119.800 -0.206 0.000 2.194 50 Q HA 0.460 4.800 4.340 0.000 0.000 0.214 50 Q C 0.066 175.974 176.000 -0.153 0.000 0.838 50 Q CA 0.458 56.175 55.803 -0.143 0.000 0.972 50 Q CB 0.823 29.512 28.738 -0.081 0.000 1.131 50 Q HN 0.870 nan 8.270 nan 0.000 0.498 51 A N 0.605 123.291 122.820 -0.225 0.000 2.610 51 A HA 0.677 4.997 4.320 0.000 0.000 0.291 51 A C -1.613 175.583 177.584 -0.647 0.000 1.086 51 A CA -0.645 51.188 52.037 -0.340 0.000 0.677 51 A CB 1.135 19.993 19.000 -0.236 0.000 1.278 51 A HN 0.176 nan 8.150 nan 0.000 0.414 52 I N 1.790 121.949 120.570 -0.686 0.000 2.493 52 I HA 0.435 4.605 4.170 0.000 0.000 0.298 52 I C -0.598 174.981 176.117 -0.896 0.000 0.998 52 I CA -0.605 60.226 61.300 -0.782 0.000 1.137 52 I CB 1.735 39.373 38.000 -0.603 0.000 1.310 52 I HN 0.615 nan 8.210 nan 0.000 0.445 53 H N 4.931 123.641 119.070 -0.600 0.000 2.524 53 H HA 0.593 5.149 4.556 0.000 0.000 0.353 53 H C -1.069 173.776 175.328 -0.805 0.000 1.136 53 H CA -0.787 54.802 56.048 -0.765 0.000 1.193 53 H CB 2.336 31.432 29.762 -1.110 0.000 1.558 53 H HN 0.176 nan 8.280 nan 0.000 0.515 54 V N 3.116 122.758 119.914 -0.454 0.000 2.525 54 V HA 0.116 4.236 4.120 0.000 0.000 0.299 54 V C 0.209 176.211 176.094 -0.154 0.000 1.034 54 V CA -0.924 61.209 62.300 -0.278 0.000 0.863 54 V CB 1.944 33.626 31.823 -0.236 0.000 0.999 54 V HN 0.483 nan 8.190 nan 0.000 0.423 55 V N 6.014 125.923 119.914 -0.008 0.000 2.508 55 V HA 0.183 4.303 4.120 0.000 0.000 0.281 55 V C 1.024 177.130 176.094 0.021 0.000 1.041 55 V CA 0.068 62.396 62.300 0.047 0.000 1.016 55 V CB 1.044 32.928 31.823 0.102 0.000 0.984 55 V HN 0.698 nan 8.190 nan 0.000 0.478 56 I N 2.363 122.963 120.570 0.050 0.000 2.927 56 I HA 0.254 4.424 4.170 0.000 0.000 0.268 56 I C 0.664 176.812 176.117 0.051 0.000 1.153 56 I CA 0.964 62.312 61.300 0.080 0.000 1.459 56 I CB -0.317 37.787 38.000 0.175 0.000 1.149 56 I HN 0.744 nan 8.210 nan 0.000 0.443 57 D N -1.267 119.162 120.400 0.049 0.000 2.654 57 D HA 0.502 5.142 4.640 0.000 0.000 0.231 57 D C -0.151 176.165 176.300 0.027 0.000 1.239 57 D CA 0.642 54.657 54.000 0.024 0.000 0.790 57 D CB 1.888 42.725 40.800 0.061 0.000 1.480 57 D HN 0.329 nan 8.370 nan 0.000 0.442 58 G N 0.351 109.146 108.800 -0.009 0.000 2.660 58 G HA2 -0.101 3.859 3.960 0.000 0.000 0.215 58 G HA3 -0.101 3.859 3.960 0.000 0.000 0.215 58 G C -1.414 173.398 174.900 -0.147 0.000 1.345 58 G CA -0.242 44.899 45.100 0.069 0.000 0.877 58 G HN 0.420 nan 8.290 nan 0.000 0.549 59 W N -1.169 120.181 121.300 0.084 0.000 2.785 59 W HA 0.643 5.303 4.660 0.000 0.000 0.333 59 W C -0.235 176.311 176.519 0.046 0.000 1.062 59 W CA -0.828 56.561 57.345 0.072 0.000 1.233 59 W CB 2.471 31.967 29.460 0.059 0.000 1.413 59 W HN 0.421 nan 8.180 nan 0.000 0.489 60 V N 3.582 123.639 119.914 0.239 0.000 2.588 60 V HA 0.455 4.575 4.120 0.000 0.000 0.304 60 V C -0.239 175.892 176.094 0.061 0.000 1.042 60 V CA -1.391 60.961 62.300 0.086 0.000 0.877 60 V CB 1.579 33.403 31.823 0.001 0.000 0.996 60 V HN 0.483 nan 8.190 nan 0.000 0.425 61 K N 5.381 125.797 120.400 0.026 0.000 2.156 61 K HA 0.819 5.139 4.320 0.000 0.000 0.254 61 K C -1.502 175.095 176.600 -0.005 0.000 0.950 61 K CA -0.774 55.532 56.287 0.032 0.000 0.849 61 K CB 2.287 34.826 32.500 0.066 0.000 1.100 61 K HN 0.517 nan 8.250 nan 0.000 0.434 62 L N 3.465 124.684 121.223 -0.006 0.000 2.329 62 L HA 0.631 4.971 4.340 0.000 0.000 0.279 62 L C -0.789 176.130 176.870 0.081 0.000 1.014 62 L CA -1.105 53.694 54.840 -0.069 0.000 0.814 62 L CB 0.953 42.987 42.059 -0.042 0.000 1.257 62 L HN 0.803 nan 8.230 nan 0.000 0.424 63 F N 0.219 120.124 119.950 -0.075 0.000 2.631 63 F HA 0.742 5.270 4.527 0.000 0.000 0.308 63 F C -0.764 175.026 175.800 -0.017 0.000 1.097 63 F CA -1.049 56.925 58.000 -0.044 0.000 0.952 63 F CB 1.531 40.498 39.000 -0.056 0.000 1.307 63 F HN 0.281 nan 8.300 nan 0.000 0.450 67 P HA 0.038 nan 4.420 nan 0.000 0.222 67 P C 1.349 178.661 177.300 0.019 0.000 1.147 67 P CA 1.294 64.407 63.100 0.022 0.000 0.790 67 P CB -0.177 31.534 31.700 0.018 0.000 0.780 68 T N -4.873 109.691 114.554 0.016 0.000 3.235 68 T HA 0.397 4.747 4.350 0.000 0.000 0.251 68 T C 1.327 176.034 174.700 0.013 0.000 1.060 68 T CA 0.217 62.324 62.100 0.012 0.000 0.949 68 T CB -0.898 67.974 68.868 0.008 0.000 1.020 68 T HN 0.232 nan 8.240 nan 0.000 0.564 69 G N 0.523 109.335 108.800 0.020 0.000 2.136 69 G HA2 -0.227 3.733 3.960 0.000 0.000 0.242 69 G HA3 -0.227 3.733 3.960 0.000 0.000 0.242 69 G C 0.064 174.975 174.900 0.017 0.000 0.989 69 G CA -0.014 45.100 45.100 0.023 0.000 0.682 69 G HN 0.680 nan 8.290 nan 0.000 0.522 70 S N 0.360 116.069 115.700 0.015 0.000 2.508 70 S HA 0.460 4.930 4.470 0.000 0.000 0.284 70 S C 0.251 174.860 174.600 0.016 0.000 1.192 70 S CA -0.573 57.628 58.200 0.001 0.000 1.070 70 S CB 1.268 64.463 63.200 -0.007 0.000 1.004 70 S HN 0.407 nan 8.310 nan 0.000 0.493 71 E N 1.856 122.041 120.200 -0.026 0.000 2.299 71 E HA 0.318 4.668 4.350 0.000 0.000 0.272 71 E C -0.470 176.124 176.600 -0.009 0.000 1.043 71 E CA -0.202 56.179 56.400 -0.031 0.000 0.895 71 E CB 0.610 30.112 29.700 -0.330 0.000 1.011 71 E HN 0.560 nan 8.360 nan 0.000 0.432 72 A N 4.103 126.972 122.820 0.082 0.000 2.394 72 A HA 0.271 4.591 4.320 0.000 0.000 0.333 72 A C -0.106 177.541 177.584 0.105 0.000 1.397 72 A CA -0.690 51.383 52.037 0.061 0.000 0.884 72 A CB 0.484 19.518 19.000 0.057 0.000 1.147 72 A HN 0.438 nan 8.150 nan 0.000 0.505 73 V N 3.364 123.316 119.914 0.064 0.000 2.557 73 V HA -0.036 4.084 4.120 0.000 0.000 0.301 73 V C 1.297 177.420 176.094 0.049 0.000 1.026 73 V CA 0.607 62.954 62.300 0.078 0.000 1.137 73 V CB 1.013 32.842 31.823 0.010 0.000 0.917 73 V HN 0.685 nan 8.190 nan 0.000 0.484 74 V N 3.503 123.452 119.914 0.059 0.000 3.263 74 V HA 0.197 4.317 4.120 0.000 0.000 0.248 74 V C 0.618 176.708 176.094 -0.007 0.000 1.145 74 V CA 0.897 63.217 62.300 0.033 0.000 1.107 74 V CB 0.710 32.565 31.823 0.053 0.000 0.797 74 V HN 0.914 nan 8.190 nan 0.000 0.467 75 S N -1.465 114.213 115.700 -0.037 0.000 2.578 75 S HA 0.568 5.038 4.470 0.000 0.000 0.272 75 S C -1.442 173.030 174.600 -0.213 0.000 1.145 75 S CA -0.372 57.726 58.200 -0.169 0.000 0.835 75 S CB 2.557 65.664 63.200 -0.154 0.000 1.104 75 S HN -0.015 nan 8.310 nan 0.000 0.458 76 V N 2.556 122.247 119.914 -0.372 0.000 2.686 76 V HA 0.801 4.921 4.120 0.000 0.000 0.306 76 V C -2.100 173.752 176.094 -0.402 0.000 1.065 76 V CA -0.481 61.709 62.300 -0.183 0.000 0.894 76 V CB 1.125 32.981 31.823 0.055 0.000 1.004 76 V HN 0.771 nan 8.190 nan 0.000 0.424 77 F N 3.870 123.832 119.950 0.021 0.000 2.546 77 F HA 0.832 5.359 4.527 0.000 0.000 0.320 77 F C 0.525 176.231 175.800 -0.157 0.000 1.076 77 F CA -0.272 57.700 58.000 -0.047 0.000 0.928 77 F CB 2.498 41.432 39.000 -0.110 0.000 1.189 77 F HN 0.556 nan 8.300 nan 0.000 0.465 78 T N 0.337 114.801 114.554 -0.151 0.000 2.669 78 T HA 0.368 4.719 4.350 0.000 0.000 0.283 78 T C -0.750 173.795 174.700 -0.259 0.000 1.019 78 T CA -0.913 60.854 62.100 -0.555 0.000 1.039 78 T CB 1.197 69.177 68.868 -1.481 0.000 1.374 78 T HN 0.676 nan 8.240 nan 0.000 0.523 79 R N 0.260 120.576 120.500 -0.306 0.000 2.560 79 R HA 0.130 4.471 4.340 0.000 0.000 0.296 79 R C 1.171 177.424 176.300 -0.078 0.000 0.873 79 R CA 1.819 57.833 56.100 -0.144 0.000 1.140 79 R CB -0.869 29.344 30.300 -0.144 0.000 0.875 79 R HN 1.074 nan 8.270 nan 0.000 0.419 80 G N 2.861 111.646 108.800 -0.025 0.000 2.159 80 G HA2 -0.301 3.659 3.960 0.000 0.000 0.256 80 G HA3 -0.301 3.659 3.960 0.000 0.000 0.256 80 G C -0.329 174.583 174.900 0.019 0.000 0.977 80 G CA 0.519 45.618 45.100 -0.002 0.000 0.652 80 G HN 0.660 nan 8.290 nan 0.000 0.531 81 E N 0.535 120.766 120.200 0.051 0.000 2.191 81 E HA 0.591 4.941 4.350 0.000 0.000 0.274 81 E C 0.234 176.879 176.600 0.075 0.000 0.948 81 E CA -0.089 56.382 56.400 0.118 0.000 0.802 81 E CB 1.606 31.475 29.700 0.281 0.000 1.137 81 E HN 0.419 nan 8.360 nan 0.000 0.397 82 S N 1.763 117.465 115.700 0.003 0.000 2.681 82 S HA 0.817 5.287 4.470 0.000 0.000 0.299 82 S C -0.589 173.909 174.600 -0.169 0.000 1.113 82 S CA -0.785 57.328 58.200 -0.145 0.000 1.013 82 S CB 0.660 63.756 63.200 -0.172 0.000 1.076 82 S HN 0.501 nan 8.310 nan 0.000 0.534 83 F N -3.126 116.610 119.950 -0.357 0.000 2.719 83 F HA 0.784 5.311 4.527 0.000 0.000 0.309 83 F C 0.474 176.207 175.800 -0.111 0.000 1.138 83 F CA -0.426 57.346 58.000 -0.381 0.000 0.943 83 F CB 0.927 39.435 39.000 -0.820 0.000 1.304 83 F HN 1.154 nan 8.300 nan 0.000 0.445 84 G N 0.828 109.690 108.800 0.104 0.000 2.159 84 G HA2 -0.267 3.693 3.960 0.000 0.000 0.227 84 G HA3 -0.267 3.693 3.960 0.000 0.000 0.227 84 G C 0.404 175.239 174.900 -0.110 0.000 0.986 84 G CA 0.374 45.516 45.100 0.071 0.000 0.651 84 G HN 0.828 nan 8.290 nan 0.000 0.523 85 E N 0.836 120.951 120.200 -0.142 0.000 2.023 85 E HA 0.132 4.482 4.350 0.000 0.000 0.196 85 E C 2.932 179.450 176.600 -0.137 0.000 1.003 85 E CA 2.173 58.453 56.400 -0.200 0.000 0.809 85 E CB -0.417 29.180 29.700 -0.172 0.000 0.755 85 E HN 0.855 nan 8.360 nan 0.000 0.449 86 A N 0.630 123.406 122.820 -0.074 0.000 1.883 86 A HA -0.175 4.145 4.320 0.000 0.000 0.217 86 A C 2.491 180.031 177.584 -0.072 0.000 1.186 86 A CA 1.714 53.718 52.037 -0.055 0.000 0.624 86 A CB -1.008 17.978 19.000 -0.024 0.000 0.822 86 A HN 0.212 nan 8.150 nan 0.000 0.444 87 V N -0.325 119.542 119.914 -0.078 0.000 2.427 87 V HA -0.104 4.016 4.120 0.000 0.000 0.248 87 V C 2.726 178.702 176.094 -0.196 0.000 1.051 87 V CA 2.241 64.465 62.300 -0.127 0.000 1.048 87 V CB -0.715 31.034 31.823 -0.122 0.000 0.666 87 V HN 0.603 nan 8.190 nan 0.000 0.456 88 A N -0.231 122.461 122.820 -0.212 0.000 1.902 88 A HA -0.104 4.216 4.320 0.000 0.000 0.217 88 A C 2.135 179.632 177.584 -0.145 0.000 1.181 88 A CA 2.022 53.923 52.037 -0.228 0.000 0.623 88 A CB -0.587 18.253 19.000 -0.267 0.000 0.818 88 A HN 0.575 nan 8.150 nan 0.000 0.443 89 L N -1.318 119.843 121.223 -0.104 0.000 2.141 89 L HA -0.097 4.243 4.340 0.000 0.000 0.209 89 L C 2.598 179.439 176.870 -0.047 0.000 1.094 89 L CA 1.061 55.880 54.840 -0.035 0.000 0.763 89 L CB -0.326 41.739 42.059 0.009 0.000 0.908 89 L HN 0.310 nan 8.230 nan 0.000 0.437 90 R N -0.195 120.264 120.500 -0.068 0.000 2.299 90 R HA -0.023 4.317 4.340 0.000 0.000 0.197 90 R C 0.425 176.677 176.300 -0.080 0.000 0.971 90 R CA 0.022 56.084 56.100 -0.063 0.000 1.030 90 R CB -0.230 30.034 30.300 -0.061 0.000 0.932 90 R HN 0.216 nan 8.270 nan 0.000 0.477 91 N N 1.555 120.190 118.700 -0.108 0.000 2.699 91 N HA -0.158 4.582 4.740 0.000 0.000 0.256 91 N C -1.204 174.231 175.510 -0.126 0.000 0.993 91 N CA 1.207 54.181 53.050 -0.126 0.000 0.759 91 N CB -0.710 37.721 38.487 -0.093 0.000 0.906 91 N HN 0.389 nan 8.380 nan 0.000 0.541 92 T N -2.562 111.902 114.554 -0.151 0.000 2.940 92 T HA 0.806 5.156 4.350 0.000 0.000 0.288 92 T C -2.750 171.839 174.700 -0.185 0.000 1.045 92 T CA -1.776 60.248 62.100 -0.127 0.000 1.018 92 T CB 2.289 71.105 68.868 -0.086 0.000 1.151 92 T HN -0.039 nan 8.240 nan 0.000 0.529 93 P HA 0.284 nan 4.420 nan 0.000 0.276 93 P C -0.894 176.346 177.300 -0.100 0.000 1.244 93 P CA -0.632 62.389 63.100 -0.131 0.000 0.801 93 P CB 0.044 31.724 31.700 -0.035 0.000 1.006 94 Y N 2.131 122.404 120.300 -0.045 0.000 2.620 94 Y HA 0.049 4.599 4.550 0.000 0.000 0.330 94 Y C -0.825 175.084 175.900 0.016 0.000 1.186 94 Y CA -0.926 57.158 58.100 -0.027 0.000 1.467 94 Y CB -0.290 38.168 38.460 -0.002 0.000 1.262 94 Y HN 0.405 nan 8.280 nan 0.000 0.550 95 P HA -0.005 nan 4.420 nan 0.000 0.245 95 P C -0.370 176.988 177.300 0.096 0.000 1.206 95 P CA 0.781 63.952 63.100 0.118 0.000 0.781 95 P CB 0.373 32.128 31.700 0.093 0.000 0.994 96 V N -4.922 115.066 119.914 0.124 0.000 3.182 96 V HA 0.723 4.843 4.120 0.000 0.000 0.308 96 V C -0.451 175.575 176.094 -0.114 0.000 1.240 96 V CA -1.032 61.253 62.300 -0.025 0.000 1.063 96 V CB 1.577 33.385 31.823 -0.024 0.000 1.076 96 V HN -0.213 nan 8.190 nan 0.000 0.446 97 S N 0.199 115.574 115.700 -0.541 0.000 2.681 97 S HA 0.958 5.428 4.470 0.000 0.000 0.299 97 S C -0.168 173.816 174.600 -1.026 0.000 1.113 97 S CA -0.084 57.638 58.200 -0.797 0.000 1.013 97 S CB 1.587 64.183 63.200 -1.006 0.000 1.076 97 S HN 1.675 nan 8.310 nan 0.000 0.534 98 A N 1.287 123.417 122.820 -1.150 0.000 2.422 98 A HA 0.774 5.094 4.320 0.000 0.000 0.302 98 A C -0.857 176.391 177.584 -0.559 0.000 1.041 98 A CA -0.576 50.878 52.037 -0.971 0.000 0.708 98 A CB 1.330 19.355 19.000 -1.625 0.000 1.257 98 A HN 0.779 nan 8.150 nan 0.000 0.414 99 E N 1.658 121.722 120.200 -0.226 0.000 2.343 99 E HA 0.610 4.960 4.350 0.000 0.000 0.278 99 E C -0.595 175.971 176.600 -0.058 0.000 0.910 99 E CA -0.815 55.532 56.400 -0.088 0.000 0.757 99 E CB 1.977 31.745 29.700 0.112 0.000 1.218 99 E HN 1.086 nan 8.360 nan 0.000 0.435 100 A N 3.342 126.136 122.820 -0.044 0.000 2.484 100 A HA 0.189 4.509 4.320 0.000 0.000 0.268 100 A C 0.773 178.399 177.584 0.071 0.000 1.114 100 A CA -0.178 51.879 52.037 0.034 0.000 0.780 100 A CB 0.409 19.470 19.000 0.102 0.000 1.061 100 A HN 0.472 nan 8.150 nan 0.000 0.505 101 V N 2.716 122.694 119.914 0.107 0.000 2.788 101 V HA 0.001 4.121 4.120 0.000 0.000 0.251 101 V C 1.505 177.664 176.094 0.107 0.000 1.068 101 V CA 2.100 64.454 62.300 0.091 0.000 1.090 101 V CB -0.700 31.183 31.823 0.100 0.000 0.710 101 V HN 1.056 nan 8.190 nan 0.000 0.467 102 T N -2.911 111.745 114.554 0.171 0.000 2.887 102 T HA 0.535 4.885 4.350 0.000 0.000 0.292 102 T C -3.186 171.614 174.700 0.167 0.000 1.087 102 T CA -2.227 59.975 62.100 0.170 0.000 1.009 102 T CB 2.214 71.239 68.868 0.261 0.000 1.203 102 T HN -0.095 nan 8.240 nan 0.000 0.518 103 P HA 0.375 nan 4.420 nan 0.000 0.269 103 P C -0.368 177.038 177.300 0.176 0.000 1.209 103 P CA -0.278 62.913 63.100 0.150 0.000 0.776 103 P CB -0.087 31.682 31.700 0.115 0.000 0.876 104 C N 0.186 119.612 119.300 0.209 0.000 3.318 104 C HA 0.625 5.085 4.460 0.000 0.000 0.322 104 C C -0.668 174.474 174.990 0.252 0.000 1.398 104 C CA -0.929 58.215 59.018 0.210 0.000 1.339 104 C CB 1.452 29.308 27.740 0.192 0.000 1.668 104 C HN 0.518 nan 8.230 nan 0.000 0.462 105 E N 0.307 120.632 120.200 0.209 0.000 2.199 105 E HA 0.810 5.160 4.350 0.000 0.000 0.269 105 E C -0.941 175.779 176.600 0.201 0.000 0.899 105 E CA -0.501 56.033 56.400 0.223 0.000 0.772 105 E CB 2.305 32.119 29.700 0.191 0.000 1.155 105 E HN 0.522 nan 8.360 nan 0.000 0.408 109 I N 4.597 124.999 120.570 -0.280 0.000 2.306 109 I HA 0.180 4.350 4.170 0.000 0.000 0.288 109 I C -2.165 173.833 176.117 -0.197 0.000 1.036 109 I CA -2.417 58.736 61.300 -0.245 0.000 1.221 109 I CB 0.679 38.512 38.000 -0.279 0.000 1.385 109 I HN 0.159 nan 8.210 nan 0.000 0.472 110 P HA 0.095 nan 4.420 nan 0.000 0.265 110 P C 0.827 178.074 177.300 -0.088 0.000 1.193 110 P CA 0.273 63.313 63.100 -0.100 0.000 0.765 110 P CB 0.643 32.308 31.700 -0.058 0.000 0.823 111 S N 4.861 120.497 115.700 -0.107 0.000 2.356 111 S HA -0.096 4.374 4.470 0.000 0.000 0.223 111 S C -0.741 173.862 174.600 0.004 0.000 1.032 111 S CA 1.758 59.914 58.200 -0.074 0.000 1.005 111 S CB -1.791 61.341 63.200 -0.113 0.000 0.867 111 S HN 0.549 nan 8.310 nan 0.000 0.449 112 P HA -0.026 nan 4.420 nan 0.000 0.218 112 P C 1.493 178.797 177.300 0.006 0.000 1.148 112 P CA 0.636 63.730 63.100 -0.010 0.000 0.822 112 P CB -0.133 31.553 31.700 -0.022 0.000 0.784 113 V N -1.027 118.896 119.914 0.015 0.000 2.255 113 V HA -0.261 3.859 4.120 0.000 0.000 0.247 113 V C 2.139 178.262 176.094 0.049 0.000 1.051 113 V CA 1.889 64.204 62.300 0.025 0.000 1.018 113 V CB -1.211 30.628 31.823 0.026 0.000 0.641 113 V HN 0.032 nan 8.190 nan 0.000 0.445 114 F N 0.267 120.165 119.950 -0.086 0.000 2.113 114 F HA -0.136 4.391 4.527 0.000 0.000 0.297 114 F C 2.238 177.984 175.800 -0.090 0.000 1.103 114 F CA 1.745 59.688 58.000 -0.094 0.000 1.248 114 F CB -0.243 38.691 39.000 -0.111 0.000 0.999 114 F HN -0.075 nan 8.300 nan 0.000 0.475 115 V N 0.086 120.038 119.914 0.063 0.000 2.358 115 V HA -0.282 3.838 4.120 0.000 0.000 0.246 115 V C 2.561 178.602 176.094 -0.088 0.000 1.047 115 V CA 1.965 64.249 62.300 -0.028 0.000 1.035 115 V CB -1.138 30.692 31.823 0.011 0.000 0.658 115 V HN 0.543 nan 8.190 nan 0.000 0.452 116 S N -0.122 115.539 115.700 -0.065 0.000 2.402 116 S HA -0.075 4.395 4.470 0.000 0.000 0.229 116 S C 1.083 175.623 174.600 -0.100 0.000 1.021 116 S CA 0.497 58.656 58.200 -0.068 0.000 0.974 116 S CB -0.542 62.631 63.200 -0.045 0.000 0.800 116 S HN 0.343 nan 8.310 nan 0.000 0.484 120 R N 0.762 121.217 120.500 -0.074 0.000 2.075 120 R HA 0.012 4.352 4.340 0.000 0.000 0.226 120 R C -0.099 176.164 176.300 -0.060 0.000 1.114 120 R CA 1.256 57.320 56.100 -0.060 0.000 0.972 120 R CB 0.124 30.390 30.300 -0.057 0.000 0.869 120 R HN -0.080 nan 8.270 nan 0.000 0.437 121 D N -0.404 119.945 120.400 -0.085 0.000 2.346 121 D HA 0.136 4.776 4.640 0.000 0.000 0.255 121 D C -1.974 174.269 176.300 -0.096 0.000 1.276 121 D CA -2.210 51.743 54.000 -0.078 0.000 0.941 121 D CB 1.486 42.239 40.800 -0.077 0.000 1.199 121 D HN -0.124 nan 8.370 nan 0.000 0.537 122 P HA -0.126 nan 4.420 nan 0.000 0.223 122 P C 0.912 178.169 177.300 -0.070 0.000 1.144 122 P CA 0.591 63.646 63.100 -0.075 0.000 0.783 122 P CB 0.612 32.282 31.700 -0.049 0.000 0.771 123 E N -0.044 120.121 120.200 -0.059 0.000 2.209 123 E HA -0.117 4.233 4.350 0.000 0.000 0.196 123 E C 2.141 178.700 176.600 -0.068 0.000 0.993 123 E CA 0.736 57.109 56.400 -0.045 0.000 0.819 123 E CB -0.557 29.130 29.700 -0.023 0.000 0.745 123 E HN 0.425 nan 8.360 nan 0.000 0.477 124 I N 0.886 121.378 120.570 -0.130 0.000 2.163 124 I HA -0.294 3.876 4.170 0.000 0.000 0.240 124 I C 2.738 178.754 176.117 -0.169 0.000 1.081 124 I CA 1.268 62.443 61.300 -0.208 0.000 1.353 124 I CB -0.516 37.254 38.000 -0.383 0.000 1.054 124 I HN 0.183 nan 8.210 nan 0.000 0.407 125 C N 0.508 119.711 119.300 -0.163 0.000 2.440 125 C HA -0.045 4.415 4.460 0.000 0.000 0.278 125 C C 2.612 177.569 174.990 -0.055 0.000 1.295 125 C CA -0.191 58.753 59.018 -0.124 0.000 1.738 125 C CB -1.444 26.225 27.740 -0.119 0.000 1.987 125 C HN 0.407 nan 8.230 nan 0.000 0.492 126 I N 2.311 122.858 120.570 -0.037 0.000 2.163 126 I HA -0.239 3.931 4.170 0.000 0.000 0.243 126 I C 3.038 179.162 176.117 0.011 0.000 1.085 126 I CA 2.190 63.491 61.300 0.002 0.000 1.347 126 I CB -0.535 37.465 38.000 0.000 0.000 1.044 126 I HN 0.499 nan 8.210 nan 0.000 0.408 127 S N 1.030 116.725 115.700 -0.009 0.000 2.382 127 S HA -0.145 4.325 4.470 0.000 0.000 0.228 127 S C 2.014 176.611 174.600 -0.006 0.000 1.027 127 S CA 1.250 59.450 58.200 -0.000 0.000 0.991 127 S CB -0.344 62.855 63.200 -0.002 0.000 0.823 127 S HN 0.368 nan 8.310 nan 0.000 0.469 128 I N 0.752 121.306 120.570 -0.027 0.000 2.353 128 I HA -0.067 4.103 4.170 0.000 0.000 0.248 128 I C 2.296 178.396 176.117 -0.029 0.000 1.119 128 I CA 0.643 61.926 61.300 -0.029 0.000 1.417 128 I CB -0.288 37.693 38.000 -0.032 0.000 1.078 128 I HN 0.320 nan 8.210 nan 0.000 0.421 129 L N 1.107 122.327 121.223 -0.006 0.000 2.141 129 L HA -0.063 4.277 4.340 0.000 0.000 0.209 129 L C 2.522 179.479 176.870 0.145 0.000 1.094 129 L CA 1.855 56.701 54.840 0.011 0.000 0.763 129 L CB -0.799 41.300 42.059 0.066 0.000 0.908 129 L HN 0.178 nan 8.230 nan 0.000 0.437 130 A N -1.584 121.322 122.820 0.143 0.000 1.902 130 A HA -0.199 4.121 4.320 0.000 0.000 0.217 130 A C 2.250 179.896 177.584 0.104 0.000 1.181 130 A CA 2.304 54.441 52.037 0.166 0.000 0.623 130 A CB -1.101 17.949 19.000 0.083 0.000 0.818 130 A HN 0.484 nan 8.150 nan 0.000 0.443 131 T N 0.016 114.562 114.554 -0.013 0.000 2.857 131 T HA -0.111 4.240 4.350 0.000 0.000 0.266 131 T C 2.151 176.687 174.700 -0.272 0.000 1.048 131 T CA 1.990 63.988 62.100 -0.171 0.000 1.139 131 T CB -0.611 68.132 68.868 -0.208 0.000 0.874 131 T HN 0.816 nan 8.240 nan 0.000 0.455 132 T N 0.092 114.548 114.554 -0.163 0.000 2.951 132 T HA 0.013 4.363 4.350 0.000 0.000 0.268 132 T C 1.664 176.309 174.700 -0.092 0.000 1.073 132 T CA 0.606 62.615 62.100 -0.152 0.000 1.134 132 T CB -0.644 68.116 68.868 -0.179 0.000 0.884 132 T HN 0.213 nan 8.240 nan 0.000 0.479 133 F N 2.317 122.273 119.950 0.009 0.000 2.163 133 F HA 0.259 4.786 4.527 0.000 0.000 0.297 133 F C 2.800 178.690 175.800 0.150 0.000 1.094 133 F CA 0.827 58.861 58.000 0.058 0.000 1.290 133 F CB -1.013 38.036 39.000 0.081 0.000 1.017 133 F HN 0.316 nan 8.300 nan 0.000 0.483 134 G N -1.283 107.713 108.800 0.326 0.000 2.418 134 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 134 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 134 G C 1.428 176.532 174.900 0.340 0.000 1.158 134 G CA 0.957 46.236 45.100 0.298 0.000 0.771 134 G HN 0.311 nan 8.290 nan 0.000 0.545 135 H N 0.200 119.346 119.070 0.127 0.000 2.353 135 H HA 0.086 4.642 4.556 0.000 0.000 0.300 135 H C 2.690 178.062 175.328 0.073 0.000 1.090 135 H CA 0.773 56.870 56.048 0.083 0.000 1.327 135 H CB -0.526 29.266 29.762 0.050 0.000 1.383 135 H HN 0.252 nan 8.280 nan 0.000 0.508 136 L N -0.341 120.987 121.223 0.176 0.000 2.012 136 L HA -0.235 4.105 4.340 0.000 0.000 0.210 136 L C 2.624 179.520 176.870 0.044 0.000 1.073 136 L CA 1.357 56.232 54.840 0.059 0.000 0.748 136 L CB -0.404 41.641 42.059 -0.023 0.000 0.891 136 L HN 0.415 nan 8.230 nan 0.000 0.431 137 H N -1.397 117.759 119.070 0.143 0.000 2.352 137 H HA -0.175 4.381 4.556 0.000 0.000 0.299 137 H C 2.595 177.973 175.328 0.083 0.000 1.097 137 H CA 1.836 57.949 56.048 0.109 0.000 1.311 137 H CB -0.154 29.672 29.762 0.107 0.000 1.377 137 H HN 0.304 nan 8.280 nan 0.000 0.504 138 S N 0.248 116.080 115.700 0.219 0.000 2.368 138 S HA -0.085 4.385 4.470 0.000 0.000 0.225 138 S C 2.377 177.025 174.600 0.080 0.000 1.030 138 S CA 0.755 59.031 58.200 0.127 0.000 0.999 138 S CB -0.304 62.955 63.200 0.098 0.000 0.844 138 S HN 0.278 nan 8.310 nan 0.000 0.459 139 L N 0.947 122.212 121.223 0.069 0.000 2.046 139 L HA -0.051 4.289 4.340 0.000 0.000 0.208 139 L C 2.569 179.466 176.870 0.045 0.000 1.077 139 L CA 1.018 55.884 54.840 0.044 0.000 0.747 139 L CB -0.661 41.421 42.059 0.038 0.000 0.896 139 L HN 0.232 nan 8.230 nan 0.000 0.432 140 V N 0.185 120.130 119.914 0.052 0.000 2.343 140 V HA -0.304 3.816 4.120 0.000 0.000 0.247 140 V C 2.774 178.904 176.094 0.060 0.000 1.051 140 V CA 1.850 64.179 62.300 0.049 0.000 1.036 140 V CB -0.877 30.972 31.823 0.043 0.000 0.654 140 V HN 0.486 nan 8.190 nan 0.000 0.451 141 A N -1.089 121.778 122.820 0.079 0.000 1.902 141 A HA -0.311 4.010 4.320 0.000 0.000 0.217 141 A C 2.237 179.849 177.584 0.046 0.000 1.181 141 A CA 2.133 54.210 52.037 0.067 0.000 0.623 141 A CB -0.541 18.504 19.000 0.075 0.000 0.818 141 A HN 0.582 nan 8.150 nan 0.000 0.443 142 Q N -0.748 119.077 119.800 0.042 0.000 2.119 142 Q HA -0.027 4.313 4.340 0.000 0.000 0.201 142 Q C 1.888 177.903 176.000 0.025 0.000 0.972 142 Q CA 0.992 56.812 55.803 0.029 0.000 0.847 142 Q CB -0.172 28.581 28.738 0.025 0.000 0.903 142 Q HN 0.691 nan 8.270 nan 0.000 0.433 143 L N 0.447 121.687 121.223 0.027 0.000 2.362 143 L HA -0.133 4.207 4.340 0.000 0.000 0.219 143 L C 1.740 178.622 176.870 0.020 0.000 1.134 143 L CA 0.838 55.691 54.840 0.022 0.000 0.807 143 L CB -0.068 42.004 42.059 0.022 0.000 0.927 143 L HN 0.234 nan 8.230 nan 0.000 0.447 144 E N -0.491 119.724 120.200 0.024 0.000 2.442 144 E HA -0.029 4.321 4.350 0.000 0.000 0.195 144 E C 0.299 176.910 176.600 0.017 0.000 1.030 144 E CA 0.046 56.459 56.400 0.022 0.000 0.869 144 E CB 0.250 29.966 29.700 0.027 0.000 0.857 144 E HN 0.558 nan 8.360 nan 0.000 0.505 145 Q N 1.303 121.113 119.800 0.017 0.000 2.267 145 Q HA 0.184 4.524 4.340 0.000 0.000 0.255 145 Q C -0.484 175.521 176.000 0.009 0.000 0.923 145 Q CA -0.630 55.181 55.803 0.013 0.000 0.925 145 Q CB 1.262 30.009 28.738 0.014 0.000 1.195 145 Q HN 0.031 nan 8.270 nan 0.000 0.417 146 L N 3.304 124.531 121.223 0.006 0.000 2.667 146 L HA -0.096 4.244 4.340 0.000 0.000 0.278 146 L C -0.291 176.580 176.870 0.000 0.000 1.217 146 L CA 1.237 56.079 54.840 0.003 0.000 0.935 146 L CB -0.006 42.054 42.059 0.002 0.000 1.193 146 L HN 0.445 nan 8.230 nan 0.000 0.493 147 K N 3.882 124.281 120.400 -0.002 0.000 2.183 147 K HA 0.608 4.928 4.320 0.000 0.000 0.274 147 K C 0.330 176.924 176.600 -0.010 0.000 1.009 147 K CA 0.323 56.607 56.287 -0.005 0.000 0.888 147 K CB 1.362 33.858 32.500 -0.005 0.000 1.078 147 K HN 0.754 nan 8.250 nan 0.000 0.459 148 A N 3.765 126.576 122.820 -0.014 0.000 2.211 148 A HA 0.102 4.423 4.320 0.000 0.000 0.208 148 A C 0.153 177.719 177.584 -0.030 0.000 1.250 148 A CA -0.030 51.995 52.037 -0.020 0.000 0.935 148 A CB 0.089 19.078 19.000 -0.019 0.000 0.982 148 A HN 0.787 nan 8.150 nan 0.000 0.490 149 Q N 1.551 121.332 119.800 -0.032 0.000 2.369 149 Q HA 0.239 4.579 4.340 0.000 0.000 0.295 149 Q C 0.383 176.359 176.000 -0.039 0.000 1.075 149 Q CA 0.688 56.464 55.803 -0.044 0.000 0.941 149 Q CB 0.463 29.180 28.738 -0.034 0.000 1.260 149 Q HN 0.586 nan 8.270 nan 0.000 0.417 150 T N -1.360 113.165 114.554 -0.048 0.000 2.874 150 T HA 0.289 4.639 4.350 0.000 0.000 0.281 150 T C 1.369 176.054 174.700 -0.025 0.000 0.994 150 T CA -0.442 61.638 62.100 -0.034 0.000 1.015 150 T CB 1.188 70.038 68.868 -0.030 0.000 1.028 150 T HN 0.677 nan 8.240 nan 0.000 0.523 151 G N 0.532 109.311 108.800 -0.035 0.000 2.513 151 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 151 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 151 G C 1.730 176.594 174.900 -0.060 0.000 1.160 151 G CA 0.920 45.983 45.100 -0.061 0.000 0.767 151 G HN 1.134 nan 8.290 nan 0.000 0.571 152 A N -0.120 122.692 122.820 -0.013 0.000 2.015 152 A HA 0.006 4.326 4.320 0.000 0.000 0.219 152 A C 2.332 179.985 177.584 0.114 0.000 1.163 152 A CA 1.817 53.859 52.037 0.009 0.000 0.646 152 A CB -0.289 18.747 19.000 0.060 0.000 0.806 152 A HN 0.494 nan 8.150 nan 0.000 0.448 153 Q N -0.625 119.260 119.800 0.143 0.000 2.083 153 Q HA -0.122 4.218 4.340 0.000 0.000 0.198 153 Q C 2.335 178.367 176.000 0.054 0.000 0.969 153 Q CA 1.372 57.239 55.803 0.107 0.000 0.838 153 Q CB -0.146 28.573 28.738 -0.031 0.000 0.900 153 Q HN 0.629 nan 8.270 nan 0.000 0.436 154 R N -0.071 120.440 120.500 0.018 0.000 2.091 154 R HA -0.129 4.211 4.340 0.000 0.000 0.238 154 R C 2.327 178.654 176.300 0.044 0.000 1.136 154 R CA 1.432 57.543 56.100 0.018 0.000 0.959 154 R CB -0.477 29.811 30.300 -0.020 0.000 0.856 154 R HN 0.088 nan 8.270 nan 0.000 0.437 155 V N 1.122 121.028 119.914 -0.013 0.000 2.343 155 V HA -0.261 3.859 4.120 0.000 0.000 0.247 155 V C 2.471 178.636 176.094 0.118 0.000 1.051 155 V CA 1.932 64.230 62.300 -0.005 0.000 1.036 155 V CB -0.800 30.901 31.823 -0.203 0.000 0.654 155 V HN 0.435 nan 8.190 nan 0.000 0.451 156 A N -0.244 122.616 122.820 0.066 0.000 1.892 156 A HA -0.300 4.020 4.320 0.000 0.000 0.218 156 A C 2.188 179.826 177.584 0.090 0.000 1.188 156 A CA 2.232 54.310 52.037 0.069 0.000 0.631 156 A CB -0.533 18.517 19.000 0.084 0.000 0.822 156 A HN 0.637 nan 8.150 nan 0.000 0.447 157 E N -1.628 118.630 120.200 0.097 0.000 2.106 157 E HA -0.139 4.211 4.350 0.000 0.000 0.192 157 E C 1.760 178.427 176.600 0.112 0.000 0.984 157 E CA 1.113 57.565 56.400 0.085 0.000 0.806 157 E CB -0.267 29.479 29.700 0.076 0.000 0.750 157 E HN 0.696 nan 8.360 nan 0.000 0.458 158 F N 1.659 121.622 119.950 0.022 0.000 2.069 158 F HA -0.237 4.290 4.527 0.000 0.000 0.298 158 F C 1.899 177.738 175.800 0.066 0.000 1.113 158 F CA 1.473 59.499 58.000 0.043 0.000 1.214 158 F CB -0.264 38.760 39.000 0.040 0.000 0.978 158 F HN -0.086 nan 8.300 nan 0.000 0.474 159 L N -0.155 121.114 121.223 0.077 0.000 2.012 159 L HA -0.262 4.078 4.340 0.000 0.000 0.210 159 L C 2.576 179.411 176.870 -0.060 0.000 1.073 159 L CA 1.433 56.268 54.840 -0.009 0.000 0.748 159 L CB -0.891 41.239 42.059 0.119 0.000 0.891 159 L HN 0.240 nan 8.230 nan 0.000 0.431 160 L N -0.399 120.816 121.223 -0.014 0.000 2.079 160 L HA -0.260 4.080 4.340 0.000 0.000 0.210 160 L C 2.574 179.415 176.870 -0.047 0.000 1.081 160 L CA 1.434 56.265 54.840 -0.015 0.000 0.752 160 L CB -0.441 41.624 42.059 0.010 0.000 0.896 160 L HN 0.337 nan 8.230 nan 0.000 0.433 161 E N 0.257 120.410 120.200 -0.079 0.000 2.204 161 E HA -0.174 4.176 4.350 0.000 0.000 0.194 161 E C 2.303 178.819 176.600 -0.140 0.000 0.989 161 E CA 0.575 56.919 56.400 -0.093 0.000 0.824 161 E CB 0.065 29.716 29.700 -0.082 0.000 0.756 161 E HN 0.462 nan 8.360 nan 0.000 0.477 162 L N -0.120 120.972 121.223 -0.218 0.000 2.291 162 L HA -0.146 4.195 4.340 0.000 0.000 0.214 162 L C 2.274 179.086 176.870 -0.097 0.000 1.120 162 L CA 0.293 55.013 54.840 -0.199 0.000 0.799 162 L CB -0.107 41.803 42.059 -0.247 0.000 0.925 162 L HN 0.383 nan 8.230 nan 0.000 0.446 163 c N 0.163 118.724 118.600 -0.065 0.000 2.467 163 c HA 0.003 4.573 4.570 0.000 0.000 0.279 163 c C 1.897 175.974 174.090 -0.021 0.000 1.347 163 c CA 0.859 57.171 56.329 -0.029 0.000 1.748 163 c CB -0.881 41.622 42.510 -0.012 0.000 1.977 163 c HN 0.765 nan 8.230 nan 0.000 0.501 164 D N -0.973 119.412 120.400 -0.025 0.000 3.077 164 D HA -0.225 4.415 4.640 0.000 0.000 0.217 164 D C 0.022 176.320 176.300 -0.004 0.000 1.162 164 D CA 1.151 55.142 54.000 -0.015 0.000 0.943 164 D CB -2.385 38.406 40.800 -0.016 0.000 1.122 164 D HN 0.930 nan 8.370 nan 0.000 0.413 165 C N -2.468 116.831 119.300 -0.001 0.000 2.626 165 C HA 0.789 5.249 4.460 0.000 0.000 0.310 165 C C 0.688 175.684 174.990 0.009 0.000 1.191 165 C CA -0.309 58.712 59.018 0.006 0.000 1.517 165 C CB 2.284 30.029 27.740 0.008 0.000 2.102 165 C HN 0.210 nan 8.230 nan 0.000 0.479 166 D N 0.706 121.113 120.400 0.013 0.000 2.349 166 D HA 0.132 4.772 4.640 0.000 0.000 0.215 166 D C 0.645 176.957 176.300 0.021 0.000 1.016 166 D CA 1.089 55.100 54.000 0.017 0.000 0.870 166 D CB 0.677 41.487 40.800 0.017 0.000 0.917 166 D HN 0.786 nan 8.370 nan 0.000 0.524 167 T N -1.338 113.228 114.554 0.020 0.000 2.894 167 T HA 0.513 4.863 4.350 0.000 0.000 0.309 167 T C 0.189 174.902 174.700 0.022 0.000 1.208 167 T CA 0.239 62.353 62.100 0.023 0.000 1.016 167 T CB 1.713 70.594 68.868 0.022 0.000 1.192 167 T HN 0.249 nan 8.240 nan 0.000 0.491 168 G N 2.073 110.889 108.800 0.026 0.000 2.545 168 G HA2 0.371 4.331 3.960 0.000 0.000 0.240 168 G HA3 0.371 4.331 3.960 0.000 0.000 0.240 168 G C -0.152 174.763 174.900 0.025 0.000 1.172 168 G CA -0.102 45.013 45.100 0.024 0.000 0.949 168 G HN 1.748 nan 8.290 nan 0.000 0.574 169 A N -1.212 121.621 122.820 0.022 0.000 2.454 169 A HA 0.949 5.270 4.320 0.000 0.000 0.302 169 A C 0.085 177.681 177.584 0.019 0.000 1.079 169 A CA 0.537 52.587 52.037 0.021 0.000 0.731 169 A CB 1.275 20.287 19.000 0.020 0.000 1.299 169 A HN 2.514 nan 8.150 nan 0.000 0.413 170 c N -1.088 117.524 118.600 0.019 0.000 3.288 170 c HA 0.884 5.454 4.570 0.000 0.000 0.318 170 c C -0.656 173.447 174.090 0.022 0.000 1.356 170 c CA -0.697 55.644 56.329 0.019 0.000 1.359 170 c CB 1.026 43.545 42.510 0.016 0.000 1.688 170 c HN 1.069 nan 8.230 nan 0.000 0.467 171 E N -0.048 120.167 120.200 0.026 0.000 2.210 171 E HA 0.734 5.084 4.350 0.000 0.000 0.266 171 E C -0.828 175.799 176.600 0.044 0.000 0.883 171 E CA -0.381 56.037 56.400 0.031 0.000 0.761 171 E CB 1.787 31.504 29.700 0.028 0.000 1.156 171 E HN 1.985 nan 8.360 nan 0.000 0.412 172 V N 1.107 121.058 119.914 0.062 0.000 2.604 172 V HA 0.703 4.823 4.120 0.000 0.000 0.305 172 V C 0.253 176.433 176.094 0.144 0.000 1.043 172 V CA -0.734 61.623 62.300 0.096 0.000 0.888 172 V CB 1.607 33.489 31.823 0.097 0.000 0.995 172 V HN 0.779 nan 8.190 nan 0.000 0.429 173 T N 6.259 120.933 114.554 0.201 0.000 2.901 173 T HA 0.561 4.911 4.350 0.000 0.000 0.301 173 T C -0.174 174.777 174.700 0.418 0.000 1.012 173 T CA 0.228 62.487 62.100 0.266 0.000 1.135 173 T CB 0.278 69.330 68.868 0.306 0.000 0.936 173 T HN 0.604 nan 8.240 nan 0.000 0.539 174 L N 4.409 125.731 121.223 0.164 0.000 2.354 174 L HA 0.499 4.839 4.340 0.000 0.000 0.264 174 L C -2.270 174.392 176.870 -0.345 0.000 1.008 174 L CA -2.803 51.969 54.840 -0.113 0.000 0.819 174 L CB 2.369 44.374 42.059 -0.090 0.000 1.339 174 L HN 0.375 nan 8.230 nan 0.000 0.420 175 P HA 0.003 nan 4.420 nan 0.000 0.272 175 P C -0.064 177.113 177.300 -0.205 0.000 1.230 175 P CA -0.070 62.769 63.100 -0.435 0.000 0.788 175 P CB 0.596 31.983 31.700 -0.522 0.000 0.949 176 Y N 1.108 121.302 120.300 -0.177 0.000 2.114 176 Y HA -0.180 4.370 4.550 0.000 0.000 0.284 176 Y C 1.010 176.828 175.900 -0.135 0.000 1.143 176 Y CA 1.631 59.653 58.100 -0.130 0.000 1.135 176 Y CB -0.301 38.104 38.460 -0.091 0.000 0.980 176 Y HN 0.272 nan 8.280 nan 0.000 0.499 177 D N 2.151 122.554 120.400 0.004 0.000 2.383 177 D HA 0.061 4.701 4.640 0.000 0.000 0.245 177 D C -0.445 175.769 176.300 -0.143 0.000 1.263 177 D CA -0.098 53.865 54.000 -0.062 0.000 0.936 177 D CB 0.095 40.883 40.800 -0.020 0.000 1.053 177 D HN -0.003 nan 8.370 nan 0.000 0.507 181 I N 1.097 121.538 120.570 -0.216 0.000 2.353 181 I HA -0.124 4.046 4.170 0.000 0.000 0.248 181 I C 2.677 178.624 176.117 -0.283 0.000 1.119 181 I CA 1.374 62.505 61.300 -0.282 0.000 1.417 181 I CB -0.149 37.686 38.000 -0.275 0.000 1.078 181 I HN 0.303 nan 8.210 nan 0.000 0.421 182 A N 1.084 123.784 122.820 -0.201 0.000 1.883 182 A HA -0.153 4.167 4.320 0.000 0.000 0.217 182 A C 2.436 179.924 177.584 -0.161 0.000 1.186 182 A CA 2.040 53.968 52.037 -0.181 0.000 0.624 182 A CB -1.463 17.459 19.000 -0.129 0.000 0.822 182 A HN 0.448 nan 8.150 nan 0.000 0.444 183 G N -0.763 107.956 108.800 -0.135 0.000 2.418 183 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 183 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 183 G C 1.726 176.556 174.900 -0.117 0.000 1.158 183 G CA 1.074 46.109 45.100 -0.108 0.000 0.771 183 G HN 0.579 nan 8.290 nan 0.000 0.545 184 R N -0.031 120.384 120.500 -0.142 0.000 2.091 184 R HA 0.080 4.420 4.340 0.000 0.000 0.238 184 R C 2.051 178.264 176.300 -0.145 0.000 1.136 184 R CA 0.976 56.995 56.100 -0.136 0.000 0.959 184 R CB -0.324 29.898 30.300 -0.130 0.000 0.856 184 R HN 0.379 nan 8.270 nan 0.000 0.437 185 L N 0.745 121.841 121.223 -0.211 0.000 2.612 185 L HA 0.242 4.582 4.340 0.000 0.000 0.230 185 L C 0.957 177.749 176.870 -0.130 0.000 1.140 185 L CA 0.054 54.779 54.840 -0.191 0.000 0.896 185 L CB -0.386 41.502 42.059 -0.285 0.000 1.065 185 L HN 0.501 nan 8.230 nan 0.000 0.447 189 P HA -0.259 nan 4.420 nan 0.000 0.217 189 P C 0.912 178.181 177.300 -0.052 0.000 1.148 189 P CA 1.970 65.032 63.100 -0.063 0.000 0.828 189 P CB 0.264 31.934 31.700 -0.050 0.000 0.783 190 E N -0.433 119.739 120.200 -0.047 0.000 2.033 190 E HA -0.175 4.176 4.350 0.000 0.000 0.199 190 E C 2.009 178.579 176.600 -0.051 0.000 1.011 190 E CA 1.665 58.042 56.400 -0.038 0.000 0.815 190 E CB -1.043 28.636 29.700 -0.035 0.000 0.755 190 E HN 0.210 nan 8.360 nan 0.000 0.451 191 S N 1.195 116.853 115.700 -0.070 0.000 2.368 191 S HA -0.133 4.337 4.470 0.000 0.000 0.225 191 S C 1.979 176.491 174.600 -0.146 0.000 1.030 191 S CA 0.913 59.059 58.200 -0.092 0.000 0.999 191 S CB -0.316 62.829 63.200 -0.092 0.000 0.844 191 S HN 0.145 nan 8.310 nan 0.000 0.459 192 L N 1.968 123.084 121.223 -0.180 0.000 2.042 192 L HA -0.110 4.230 4.340 0.000 0.000 0.210 192 L C 2.179 178.859 176.870 -0.317 0.000 1.076 192 L CA 1.729 56.372 54.840 -0.328 0.000 0.749 192 L CB -0.904 40.995 42.059 -0.266 0.000 0.893 192 L HN 0.150 nan 8.230 nan 0.000 0.432 193 S N -0.713 114.957 115.700 -0.050 0.000 2.355 193 S HA -0.178 4.293 4.470 0.000 0.000 0.222 193 S C 2.047 176.674 174.600 0.045 0.000 1.031 193 S CA 1.259 59.523 58.200 0.107 0.000 0.993 193 S CB -0.385 62.855 63.200 0.067 0.000 0.859 193 S HN 0.450 nan 8.310 nan 0.000 0.453 194 R N 1.224 121.711 120.500 -0.022 0.000 2.096 194 R HA -0.162 4.178 4.340 0.000 0.000 0.240 194 R C 2.376 178.647 176.300 -0.047 0.000 1.139 194 R CA 1.523 57.608 56.100 -0.025 0.000 0.952 194 R CB -0.522 29.756 30.300 -0.036 0.000 0.854 194 R HN 0.398 nan 8.270 nan 0.000 0.436 195 A N 0.247 122.989 122.820 -0.130 0.000 1.902 195 A HA -0.164 4.156 4.320 0.000 0.000 0.217 195 A C 1.936 179.424 177.584 -0.160 0.000 1.181 195 A CA 1.358 53.281 52.037 -0.190 0.000 0.623 195 A CB -0.720 18.084 19.000 -0.326 0.000 0.818 195 A HN 0.365 nan 8.150 nan 0.000 0.443 196 F N 1.061 120.968 119.950 -0.071 0.000 2.171 196 F HA -0.137 4.390 4.527 0.000 0.000 0.300 196 F C 2.791 178.544 175.800 -0.078 0.000 1.090 196 F CA 1.256 59.210 58.000 -0.077 0.000 1.293 196 F CB -0.779 38.178 39.000 -0.071 0.000 1.013 196 F HN 0.147 nan 8.300 nan 0.000 0.486 197 S N 0.125 115.895 115.700 0.117 0.000 2.343 197 S HA -0.194 4.276 4.470 0.000 0.000 0.219 197 S C 2.049 176.653 174.600 0.008 0.000 1.033 197 S CA 1.228 59.457 58.200 0.048 0.000 1.014 197 S CB -0.418 62.802 63.200 0.032 0.000 0.915 197 S HN 0.329 nan 8.310 nan 0.000 0.435 198 R N 0.837 121.326 120.500 -0.018 0.000 2.159 198 R HA -0.001 4.339 4.340 0.000 0.000 0.237 198 R C 1.916 178.103 176.300 -0.189 0.000 1.131 198 R CA 0.900 56.966 56.100 -0.057 0.000 0.982 198 R CB -0.545 29.737 30.300 -0.030 0.000 0.868 198 R HN 0.400 nan 8.270 nan 0.000 0.453 199 L N 0.491 121.597 121.223 -0.195 0.000 2.552 199 L HA -0.054 4.286 4.340 0.000 0.000 0.227 199 L C 1.925 178.707 176.870 -0.145 0.000 1.146 199 L CA 0.707 55.378 54.840 -0.282 0.000 0.858 199 L CB -0.239 41.720 42.059 -0.166 0.000 0.969 199 L HN 0.133 nan 8.230 nan 0.000 0.451 200 K N 0.841 121.206 120.400 -0.059 0.000 2.063 200 K HA -0.188 4.132 4.320 0.000 0.000 0.208 200 K C 2.280 178.885 176.600 0.007 0.000 1.048 200 K CA 1.531 57.810 56.287 -0.014 0.000 0.928 200 K CB -0.257 32.246 32.500 0.005 0.000 0.713 200 K HN 0.295 nan 8.250 nan 0.000 0.442 201 A N 1.283 124.115 122.820 0.020 0.000 1.978 201 A HA -0.138 4.182 4.320 0.000 0.000 0.220 201 A C 2.135 179.842 177.584 0.204 0.000 1.170 201 A CA 1.937 54.058 52.037 0.140 0.000 0.636 201 A CB -0.486 18.657 19.000 0.237 0.000 0.810 201 A HN 0.354 nan 8.150 nan 0.000 0.448 202 A N -1.916 120.896 122.820 -0.014 0.000 2.307 202 A HA 0.454 4.774 4.320 0.000 0.000 0.218 202 A C 1.497 179.101 177.584 0.032 0.000 1.228 202 A CA 0.974 53.006 52.037 -0.009 0.000 0.857 202 A CB -0.872 17.908 19.000 -0.367 0.000 0.897 202 A HN 1.918 nan 8.150 nan 0.000 0.495 203 G N -2.217 106.602 108.800 0.033 0.000 2.165 203 G HA2 0.140 4.100 3.960 0.000 0.000 0.226 203 G HA3 0.140 4.100 3.960 0.000 0.000 0.226 203 G C 0.098 175.005 174.900 0.011 0.000 1.035 203 G CA 0.245 45.364 45.100 0.033 0.000 0.744 203 G HN 1.641 nan 8.290 nan 0.000 0.501 204 V N 0.635 120.545 119.914 -0.008 0.000 2.334 204 V HA 0.878 4.998 4.120 0.000 0.000 0.281 204 V C 0.506 176.595 176.094 -0.008 0.000 1.016 204 V CA 0.033 62.332 62.300 -0.002 0.000 0.832 204 V CB 1.477 33.304 31.823 0.006 0.000 0.999 204 V HN 1.153 nan 8.190 nan 0.000 0.439 205 T N 2.211 116.752 114.554 -0.021 0.000 2.770 205 T HA 0.699 5.049 4.350 0.000 0.000 0.283 205 T C -0.577 174.070 174.700 -0.088 0.000 0.988 205 T CA -0.704 61.367 62.100 -0.048 0.000 0.957 205 T CB 1.223 70.070 68.868 -0.036 0.000 0.930 205 T HN 0.749 nan 8.240 nan 0.000 0.443 206 V N 3.902 123.715 119.914 -0.169 0.000 2.318 206 V HA 0.369 4.490 4.120 0.000 0.000 0.271 206 V C 0.714 176.662 176.094 -0.243 0.000 1.030 206 V CA -0.822 61.308 62.300 -0.283 0.000 0.844 206 V CB 0.273 31.706 31.823 -0.650 0.000 1.015 206 V HN 0.915 nan 8.190 nan 0.000 0.460 207 K N 2.785 123.082 120.400 -0.172 0.000 2.646 207 K HA 0.587 4.907 4.320 0.000 0.000 0.270 207 K C 1.773 178.273 176.600 -0.167 0.000 1.026 207 K CA 0.146 56.353 56.287 -0.134 0.000 1.043 207 K CB 0.520 32.978 32.500 -0.071 0.000 1.383 207 K HN 0.745 nan 8.250 nan 0.000 0.513 208 R N 0.739 121.171 120.500 -0.114 0.000 2.070 208 R HA -0.067 4.273 4.340 0.000 0.000 0.233 208 R C 1.671 177.914 176.300 -0.095 0.000 1.137 208 R CA 2.584 58.602 56.100 -0.137 0.000 0.945 208 R CB -1.516 28.826 30.300 0.069 0.000 0.845 208 R HN 0.758 nan 8.270 nan 0.000 0.430 209 N N -1.110 117.594 118.700 0.007 0.000 2.234 209 N HA 0.347 5.087 4.740 0.000 0.000 0.227 209 N C -0.168 175.352 175.510 0.017 0.000 1.151 209 N CA 0.600 53.671 53.050 0.036 0.000 0.865 209 N CB 0.926 39.466 38.487 0.089 0.000 1.066 209 N HN 0.928 nan 8.380 nan 0.000 0.515 210 H N -0.737 118.319 119.070 -0.023 0.000 2.950 210 H HA 0.817 5.373 4.556 0.000 0.000 0.307 210 H C -1.813 173.491 175.328 -0.039 0.000 1.403 210 H CA -0.893 55.156 56.048 0.001 0.000 1.145 210 H CB 0.750 30.528 29.762 0.026 0.000 1.844 210 H HN 0.145 nan 8.280 nan 0.000 0.515 211 A N 0.699 123.517 122.820 -0.003 0.000 2.355 211 A HA 0.667 4.987 4.320 0.000 0.000 0.317 211 A C -0.713 176.874 177.584 0.005 0.000 1.094 211 A CA -0.491 51.535 52.037 -0.019 0.000 0.764 211 A CB 0.945 19.956 19.000 0.019 0.000 1.230 211 A HN 0.751 nan 8.150 nan 0.000 0.448 212 E N 1.386 121.583 120.200 -0.006 0.000 2.145 212 E HA 0.440 4.791 4.350 0.000 0.000 0.270 212 E C -1.372 175.234 176.600 0.010 0.000 0.906 212 E CA -0.412 55.991 56.400 0.005 0.000 0.761 212 E CB 1.679 31.378 29.700 -0.002 0.000 1.116 212 E HN 0.492 nan 8.360 nan 0.000 0.408 213 I N 3.497 124.078 120.570 0.019 0.000 2.307 213 I HA 0.108 4.278 4.170 0.000 0.000 0.287 213 I C 1.429 177.559 176.117 0.023 0.000 1.054 213 I CA 0.330 61.643 61.300 0.022 0.000 1.218 213 I CB 1.003 39.018 38.000 0.026 0.000 1.398 213 I HN 0.741 nan 8.210 nan 0.000 0.475 214 E N 3.904 124.119 120.200 0.024 0.000 2.051 214 E HA -0.157 4.193 4.350 0.000 0.000 0.192 214 E C 0.600 177.220 176.600 0.034 0.000 0.991 214 E CA 1.681 58.097 56.400 0.027 0.000 0.799 214 E CB -0.067 29.651 29.700 0.030 0.000 0.748 214 E HN 0.611 nan 8.360 nan 0.000 0.449 215 D N -1.979 118.447 120.400 0.042 0.000 2.575 215 D HA 0.349 4.990 4.640 0.000 0.000 0.250 215 D C 0.608 176.940 176.300 0.053 0.000 1.279 215 D CA -0.551 53.479 54.000 0.050 0.000 0.925 215 D CB 0.740 41.579 40.800 0.065 0.000 1.261 215 D HN 0.143 nan 8.370 nan 0.000 0.567 216 I N 2.355 122.951 120.570 0.044 0.000 2.099 216 I HA -0.252 3.918 4.170 0.000 0.000 0.239 216 I C 2.359 178.509 176.117 0.056 0.000 1.066 216 I CA 1.374 62.699 61.300 0.042 0.000 1.324 216 I CB -0.158 37.862 38.000 0.033 0.000 1.037 216 I HN 0.524 nan 8.210 nan 0.000 0.401 217 A N 0.636 123.492 122.820 0.060 0.000 1.917 217 A HA -0.266 4.054 4.320 0.000 0.000 0.219 217 A C 2.248 179.897 177.584 0.108 0.000 1.182 217 A CA 1.914 53.995 52.037 0.073 0.000 0.633 217 A CB -0.922 18.118 19.000 0.066 0.000 0.819 217 A HN 0.433 nan 8.150 nan 0.000 0.448 218 L N -1.090 120.209 121.223 0.126 0.000 2.093 218 L HA -0.070 4.270 4.340 0.000 0.000 0.208 218 L C 2.158 179.139 176.870 0.185 0.000 1.085 218 L CA 1.890 56.852 54.840 0.202 0.000 0.755 218 L CB -0.589 41.592 42.059 0.203 0.000 0.904 218 L HN 0.335 nan 8.230 nan 0.000 0.435 219 L N -0.311 120.971 121.223 0.098 0.000 2.072 219 L HA -0.110 4.230 4.340 0.000 0.000 0.205 219 L C 2.725 179.633 176.870 0.065 0.000 1.079 219 L CA 1.684 56.551 54.840 0.045 0.000 0.752 219 L CB -0.721 41.351 42.059 0.021 0.000 0.906 219 L HN 0.323 nan 8.230 nan 0.000 0.436 220 R N -0.671 119.872 120.500 0.071 0.000 2.120 220 R HA -0.213 4.127 4.340 0.000 0.000 0.234 220 R C 1.965 178.311 176.300 0.078 0.000 1.123 220 R CA 1.771 57.910 56.100 0.064 0.000 0.975 220 R CB -0.253 30.081 30.300 0.055 0.000 0.866 220 R HN 0.531 nan 8.270 nan 0.000 0.446 221 D N -0.998 119.480 120.400 0.131 0.000 2.123 221 D HA -0.208 4.432 4.640 0.000 0.000 0.200 221 D C 1.686 178.073 176.300 0.146 0.000 0.976 221 D CA 1.000 55.115 54.000 0.192 0.000 0.831 221 D CB -0.127 40.864 40.800 0.319 0.000 0.974 221 D HN 0.305 nan 8.370 nan 0.000 0.469 222 Y N 0.778 120.983 120.300 -0.158 0.000 2.145 222 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 222 Y C 2.158 177.849 175.900 -0.350 0.000 1.145 222 Y CA 2.032 59.729 58.100 -0.672 0.000 1.148 222 Y CB -0.567 37.328 38.460 -0.941 0.000 0.981 222 Y HN 0.041 nan 8.280 nan 0.000 0.507 223 A N 0.227 123.022 122.820 -0.042 0.000 1.908 223 A HA -0.235 4.085 4.320 0.000 0.000 0.218 223 A C 2.041 179.568 177.584 -0.095 0.000 1.181 223 A CA 2.131 54.142 52.037 -0.042 0.000 0.627 223 A CB -0.712 18.307 19.000 0.031 0.000 0.818 223 A HN 0.662 nan 8.150 nan 0.000 0.445 224 E N 0.421 120.590 120.200 -0.052 0.000 2.285 224 E HA 0.118 4.468 4.350 0.000 0.000 0.194 224 E C 1.352 177.929 176.600 -0.039 0.000 0.997 224 E CA 0.206 56.590 56.400 -0.027 0.000 0.845 224 E CB -0.277 29.432 29.700 0.016 0.000 0.782 224 E HN 0.677 nan 8.360 nan 0.000 0.491 225 S N 1.224 116.885 115.700 -0.065 0.000 2.550 225 S HA 0.149 4.619 4.470 0.000 0.000 0.285 225 S C 0.255 174.814 174.600 -0.070 0.000 1.326 225 S CA 0.716 58.897 58.200 -0.031 0.000 1.037 225 S CB -0.202 62.973 63.200 -0.042 0.000 0.838 225 S HN 0.295 nan 8.310 nan 0.000 0.519 231 W N 1.786 123.109 121.300 0.039 0.000 3.075 231 W HA 0.623 5.283 4.660 0.000 0.000 0.334 231 W C -0.981 175.585 176.519 0.077 0.000 1.243 231 W CA 0.343 57.718 57.345 0.050 0.000 1.170 231 W CB 1.721 31.214 29.460 0.056 0.000 1.452 231 W HN 0.938 nan 8.180 nan 0.000 0.572 232 S N 1.032 116.180 115.700 -0.920 0.000 2.565 232 S HA 0.790 5.260 4.470 0.000 0.000 0.269 232 S C -0.592 173.230 174.600 -1.296 0.000 1.153 232 S CA -0.652 57.036 58.200 -0.853 0.000 0.835 232 S CB 1.057 64.052 63.200 -0.342 0.000 1.122 232 S HN 0.824 nan 8.310 nan 0.000 0.462 233 K N 0.000 119.982 120.400 -0.697 0.000 2.780 233 K HA 0.000 4.320 4.320 0.000 0.000 0.191 233 K CA 0.000 56.050 56.287 -0.396 0.000 0.838 233 K CB 0.000 32.437 32.500 -0.105 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543