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 2axu_1_D DATA FIRST_RESID 3 DATA SEQUENCE KIGSVLKQIR QELNYHQIDL YSGIXSKSVY IKVEADSRPI SVEELSKFSE DATA SEQUENCE RLGVNFFEIL NRAGXNXXSV NETGKEKLLI SKIFTNPDLF DKNFQRIEPK DATA SEQUENCE RLTSLQYFSI YLGYISIAHH YNIEVPTFNK TITSDLKHLY DKRTTFFGID DATA SEQUENCE YEIVSNLLNV LPYEEVSSII KPXYPIVDSF GKDYDLTIQT VLKNALTISI DATA SEQUENCE XNRNLKEAQY YINQFEHLKT IKNISINGYY DLEINYLKQI YQFLTDKNID DATA SEQUENCE SYLNAVNIIN IFKIIGKEDI HRSLVEELTK ISAKEKFTPP KEVTMYYENY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.578 176.600 -0.037 0.000 0.988 3 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 3 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 4 I N 3.557 124.100 120.570 -0.046 0.000 2.236 4 I HA -0.166 4.005 4.170 0.001 0.000 0.249 4 I C 1.937 178.021 176.117 -0.055 0.000 1.102 4 I CA 2.437 63.700 61.300 -0.060 0.000 1.365 4 I CB -0.606 37.351 38.000 -0.071 0.000 1.051 4 I HN 0.383 nan 8.210 nan 0.000 0.420 5 G N -1.003 107.764 108.800 -0.056 0.000 2.404 5 G HA2 -0.221 3.740 3.960 0.001 0.000 0.215 5 G HA3 -0.221 3.740 3.960 0.001 0.000 0.215 5 G C 1.655 176.520 174.900 -0.058 0.000 1.174 5 G CA 0.832 45.888 45.100 -0.073 0.000 0.780 5 G HN 0.479 nan 8.290 nan 0.000 0.537 6 S N 0.089 115.765 115.700 -0.040 0.000 2.387 6 S HA -0.135 4.335 4.470 0.001 0.000 0.230 6 S C 2.451 177.040 174.600 -0.019 0.000 1.035 6 S CA 1.305 59.490 58.200 -0.025 0.000 1.014 6 S CB -0.228 62.962 63.200 -0.018 0.000 0.836 6 S HN 0.197 nan 8.310 nan 0.000 0.466 7 V N 1.564 121.464 119.914 -0.024 0.000 2.346 7 V HA -0.039 4.081 4.120 0.001 0.000 0.244 7 V C 2.173 178.259 176.094 -0.013 0.000 1.037 7 V CA 1.141 63.431 62.300 -0.018 0.000 1.029 7 V CB -0.618 31.189 31.823 -0.028 0.000 0.663 7 V HN 0.390 nan 8.190 nan 0.000 0.454 8 L N 0.024 121.232 121.223 -0.026 0.000 2.043 8 L HA -0.271 4.070 4.340 0.001 0.000 0.212 8 L C 2.650 179.518 176.870 -0.004 0.000 1.075 8 L CA 2.170 56.999 54.840 -0.018 0.000 0.752 8 L CB -0.337 41.695 42.059 -0.046 0.000 0.891 8 L HN 0.365 nan 8.230 nan 0.000 0.432 9 K N -0.855 119.537 120.400 -0.012 0.000 2.007 9 K HA -0.236 4.084 4.320 0.001 0.000 0.206 9 K C 2.209 178.827 176.600 0.030 0.000 1.047 9 K CA 1.191 57.491 56.287 0.021 0.000 0.937 9 K CB -0.187 32.318 32.500 0.008 0.000 0.718 9 K HN 0.164 nan 8.250 nan 0.000 0.438 10 Q N 1.256 121.066 119.800 0.015 0.000 2.062 10 Q HA -0.220 4.120 4.340 0.001 0.000 0.209 10 Q C 2.045 178.059 176.000 0.024 0.000 0.996 10 Q CA 2.137 57.949 55.803 0.016 0.000 0.859 10 Q CB -0.355 28.388 28.738 0.007 0.000 0.920 10 Q HN 0.484 nan 8.270 nan 0.000 0.415 11 I N 0.125 120.714 120.570 0.030 0.000 2.179 11 I HA -0.291 3.879 4.170 0.001 0.000 0.242 11 I C 2.781 178.945 176.117 0.078 0.000 1.088 11 I CA 1.412 62.740 61.300 0.048 0.000 1.357 11 I CB -0.485 37.546 38.000 0.052 0.000 1.051 11 I HN 0.230 nan 8.210 nan 0.000 0.409 12 R N 0.888 121.442 120.500 0.090 0.000 2.154 12 R HA -0.240 4.100 4.340 0.001 0.000 0.248 12 R C 2.206 178.568 176.300 0.103 0.000 1.155 12 R CA 1.698 57.883 56.100 0.141 0.000 0.979 12 R CB -0.044 30.319 30.300 0.103 0.000 0.869 12 R HN 0.526 nan 8.270 nan 0.000 0.452 13 Q N -0.431 119.396 119.800 0.046 0.000 2.008 13 Q HA -0.161 4.179 4.340 0.001 0.000 0.196 13 Q C 1.940 177.922 176.000 -0.031 0.000 0.973 13 Q CA 1.191 56.994 55.803 0.001 0.000 0.826 13 Q CB -0.162 28.579 28.738 0.006 0.000 0.894 13 Q HN 0.217 nan 8.270 nan 0.000 0.439 14 E N 1.388 121.579 120.200 -0.014 0.000 2.233 14 E HA -0.163 4.188 4.350 0.001 0.000 0.199 14 E C 1.309 177.869 176.600 -0.066 0.000 1.004 14 E CA 1.043 57.425 56.400 -0.029 0.000 0.819 14 E CB -0.134 29.561 29.700 -0.008 0.000 0.738 14 E HN 0.277 nan 8.360 nan 0.000 0.478 15 L N 0.330 121.509 121.223 -0.073 0.000 2.629 15 L HA 0.211 4.552 4.340 0.001 0.000 0.230 15 L C -0.163 176.423 176.870 -0.473 0.000 1.151 15 L CA 0.048 54.764 54.840 -0.207 0.000 0.924 15 L CB -0.793 41.227 42.059 -0.065 0.000 1.137 15 L HN 0.169 nan 8.230 nan 0.000 0.457 16 N N -0.090 118.431 118.700 -0.300 0.000 2.688 16 N HA -0.239 4.501 4.740 0.001 0.000 0.258 16 N C -0.980 174.248 175.510 -0.471 0.000 1.016 16 N CA 0.291 53.138 53.050 -0.338 0.000 0.747 16 N CB -0.868 37.440 38.487 -0.299 0.000 0.895 16 N HN 0.237 nan 8.380 nan 0.000 0.543 17 Y N -0.386 119.783 120.300 -0.218 0.000 2.567 17 Y HA 0.456 5.006 4.550 0.001 0.000 0.333 17 Y C 0.767 176.479 175.900 -0.313 0.000 1.106 17 Y CA -0.652 57.312 58.100 -0.226 0.000 1.157 17 Y CB 1.013 39.405 38.460 -0.114 0.000 1.277 17 Y HN 0.137 nan 8.280 nan 0.000 0.490 18 H N 1.398 120.544 119.070 0.127 0.000 2.469 18 H HA 0.209 4.766 4.556 0.001 0.000 0.342 18 H C 0.486 175.754 175.328 -0.100 0.000 1.115 18 H CA -0.356 55.696 56.048 0.006 0.000 1.204 18 H CB 1.901 31.652 29.762 -0.018 0.000 1.492 18 H HN 0.781 nan 8.280 nan 0.000 0.499 19 Q N 1.716 121.539 119.800 0.039 0.000 2.207 19 Q HA -0.197 4.143 4.340 0.001 0.000 0.215 19 Q C 1.729 177.469 176.000 -0.433 0.000 1.006 19 Q CA 1.701 57.411 55.803 -0.155 0.000 0.903 19 Q CB 0.120 28.885 28.738 0.046 0.000 0.947 19 Q HN 0.553 nan 8.270 nan 0.000 0.414 20 I N 1.048 121.349 120.570 -0.448 0.000 2.286 20 I HA -0.231 3.939 4.170 0.001 0.000 0.248 20 I C 1.648 177.378 176.117 -0.646 0.000 1.115 20 I CA 1.347 62.111 61.300 -0.893 0.000 1.392 20 I CB -1.359 36.342 38.000 -0.497 0.000 1.065 20 I HN 0.215 nan 8.210 nan 0.000 0.418 21 D N 0.841 121.031 120.400 -0.348 0.000 2.144 21 D HA -0.132 4.508 4.640 0.001 0.000 0.199 21 D C 2.378 178.494 176.300 -0.306 0.000 0.984 21 D CA 0.916 54.756 54.000 -0.266 0.000 0.834 21 D CB 0.200 40.890 40.800 -0.183 0.000 0.955 21 D HN 0.228 nan 8.370 nan 0.000 0.465 22 L N 0.315 121.301 121.223 -0.395 0.000 2.049 22 L HA -0.117 4.224 4.340 0.001 0.000 0.203 22 L C 2.454 179.159 176.870 -0.275 0.000 1.074 22 L CA 1.280 55.883 54.840 -0.394 0.000 0.749 22 L CB -1.151 40.587 42.059 -0.535 0.000 0.907 22 L HN 0.217 nan 8.230 nan 0.000 0.439 23 Y N -0.087 119.902 120.300 -0.518 0.000 2.511 23 Y HA 0.183 4.734 4.550 0.001 0.000 0.279 23 Y C 1.478 177.368 175.900 -0.016 0.000 1.157 23 Y CA -0.482 57.521 58.100 -0.163 0.000 1.300 23 Y CB -0.648 37.629 38.460 -0.306 0.000 1.052 23 Y HN 0.133 nan 8.280 nan 0.000 0.529 24 S N 0.676 116.186 115.700 -0.317 0.000 2.552 24 S HA 0.272 4.743 4.470 0.001 0.000 0.289 24 S C 1.452 176.060 174.600 0.014 0.000 1.304 24 S CA 0.139 58.220 58.200 -0.198 0.000 1.063 24 S CB 0.603 63.657 63.200 -0.243 0.000 0.848 24 S HN 1.248 nan 8.310 nan 0.000 0.499 25 G N 2.385 111.216 108.800 0.052 0.000 2.200 25 G HA2 -0.266 3.695 3.960 0.001 0.000 0.268 25 G HA3 -0.266 3.695 3.960 0.001 0.000 0.268 25 G C 0.080 175.041 174.900 0.101 0.000 0.986 25 G CA 0.905 46.045 45.100 0.065 0.000 0.677 25 G HN 0.797 nan 8.290 nan 0.000 0.532 29 K N 1.426 121.424 120.400 -0.670 0.000 2.032 29 K HA -0.071 4.249 4.320 0.001 0.000 0.209 29 K C 1.977 178.336 176.600 -0.401 0.000 1.048 29 K CA 2.210 57.906 56.287 -0.985 0.000 0.927 29 K CB -0.574 31.680 32.500 -0.409 0.000 0.712 29 K HN 0.461 nan 8.250 nan 0.000 0.441 30 S N -0.099 115.482 115.700 -0.199 0.000 2.368 30 S HA -0.087 4.383 4.470 0.001 0.000 0.224 30 S C 1.879 176.445 174.600 -0.058 0.000 1.029 30 S CA 1.198 59.345 58.200 -0.089 0.000 0.988 30 S CB -0.181 62.986 63.200 -0.055 0.000 0.838 30 S HN 0.233 nan 8.310 nan 0.000 0.462 31 V N 0.750 120.629 119.914 -0.058 0.000 2.453 31 V HA -0.178 3.943 4.120 0.001 0.000 0.252 31 V C 2.045 178.150 176.094 0.019 0.000 1.068 31 V CA 2.149 64.443 62.300 -0.011 0.000 1.070 31 V CB -0.901 30.930 31.823 0.013 0.000 0.664 31 V HN 0.688 nan 8.190 nan 0.000 0.461 32 Y N 0.151 120.378 120.300 -0.123 0.000 2.337 32 Y HA -0.079 4.471 4.550 0.001 0.000 0.293 32 Y C 2.290 178.152 175.900 -0.063 0.000 1.123 32 Y CA 0.992 59.048 58.100 -0.074 0.000 1.201 32 Y CB 0.108 38.484 38.460 -0.140 0.000 1.011 32 Y HN 0.126 nan 8.280 nan 0.000 0.545 33 I N 0.475 121.085 120.570 0.068 0.000 2.286 33 I HA -0.294 3.876 4.170 0.001 0.000 0.248 33 I C 1.971 178.063 176.117 -0.043 0.000 1.115 33 I CA 1.516 62.837 61.300 0.035 0.000 1.392 33 I CB -1.284 36.729 38.000 0.021 0.000 1.065 33 I HN 0.260 nan 8.210 nan 0.000 0.418 34 K N 0.673 121.043 120.400 -0.051 0.000 2.057 34 K HA -0.072 4.248 4.320 0.001 0.000 0.206 34 K C 2.227 178.773 176.600 -0.090 0.000 1.050 34 K CA 0.966 57.220 56.287 -0.055 0.000 0.935 34 K CB -0.288 32.190 32.500 -0.037 0.000 0.715 34 K HN 0.127 nan 8.250 nan 0.000 0.439 35 V N 2.399 122.226 119.914 -0.145 0.000 2.287 35 V HA -0.257 3.863 4.120 0.001 0.000 0.248 35 V C 2.043 178.012 176.094 -0.208 0.000 1.053 35 V CA 1.879 64.071 62.300 -0.180 0.000 1.027 35 V CB -0.432 31.233 31.823 -0.263 0.000 0.646 35 V HN 0.354 nan 8.190 nan 0.000 0.447 36 E N 0.133 120.164 120.200 -0.281 0.000 2.208 36 E HA -0.061 4.290 4.350 0.001 0.000 0.193 36 E C 2.189 178.733 176.600 -0.093 0.000 0.988 36 E CA 1.023 57.311 56.400 -0.188 0.000 0.828 36 E CB -0.226 29.382 29.700 -0.154 0.000 0.763 36 E HN 0.603 nan 8.360 nan 0.000 0.478 37 A N 1.344 124.118 122.820 -0.078 0.000 2.119 37 A HA -0.122 4.199 4.320 0.001 0.000 0.217 37 A C 0.288 177.847 177.584 -0.041 0.000 1.153 37 A CA 0.629 52.639 52.037 -0.044 0.000 0.692 37 A CB 0.041 19.021 19.000 -0.034 0.000 0.799 37 A HN 0.106 nan 8.150 nan 0.000 0.458 38 D N -1.279 119.089 120.400 -0.053 0.000 2.775 38 D HA -0.123 4.517 4.640 0.001 0.000 0.235 38 D C 0.786 177.067 176.300 -0.032 0.000 1.120 38 D CA 1.252 55.227 54.000 -0.042 0.000 0.708 38 D CB -1.483 39.297 40.800 -0.034 0.000 1.084 38 D HN 0.661 nan 8.370 nan 0.000 0.434 39 S N -1.751 113.929 115.700 -0.033 0.000 2.733 39 S HA 0.184 4.655 4.470 0.001 0.000 0.247 39 S C 0.510 175.095 174.600 -0.024 0.000 1.043 39 S CA -0.554 57.631 58.200 -0.025 0.000 1.066 39 S CB 1.429 64.616 63.200 -0.022 0.000 1.045 39 S HN 0.193 nan 8.310 nan 0.000 0.586 40 R N 2.721 123.203 120.500 -0.030 0.000 2.510 40 R HA 0.377 4.718 4.340 0.001 0.000 0.294 40 R C -3.340 172.945 176.300 -0.025 0.000 1.056 40 R CA -1.567 54.518 56.100 -0.025 0.000 0.918 40 R CB 1.511 31.795 30.300 -0.027 0.000 1.187 40 R HN 0.134 nan 8.270 nan 0.000 0.437 41 P HA 0.034 nan 4.420 nan 0.000 0.260 41 P C 0.208 177.498 177.300 -0.016 0.000 1.207 41 P CA 0.033 63.122 63.100 -0.018 0.000 0.780 41 P CB 0.407 32.098 31.700 -0.015 0.000 0.789 42 I N 3.132 123.692 120.570 -0.017 0.000 2.471 42 I HA 0.049 4.219 4.170 0.001 0.000 0.286 42 I C 0.827 176.930 176.117 -0.024 0.000 1.079 42 I CA -0.220 61.072 61.300 -0.014 0.000 1.398 42 I CB 0.920 38.922 38.000 0.003 0.000 1.403 42 I HN 0.400 nan 8.210 nan 0.000 0.530 43 S N 5.630 121.310 115.700 -0.035 0.000 2.624 43 S HA 0.169 4.640 4.470 0.001 0.000 0.263 43 S C 1.129 175.721 174.600 -0.014 0.000 1.287 43 S CA -0.724 57.459 58.200 -0.028 0.000 0.990 43 S CB 1.631 64.808 63.200 -0.038 0.000 0.950 43 S HN 0.548 nan 8.310 nan 0.000 0.561 44 V N 1.048 120.969 119.914 0.013 0.000 2.343 44 V HA -0.144 3.976 4.120 0.001 0.000 0.247 44 V C 2.769 178.895 176.094 0.053 0.000 1.051 44 V CA 2.264 64.609 62.300 0.076 0.000 1.036 44 V CB -1.322 30.524 31.823 0.039 0.000 0.654 44 V HN 1.036 nan 8.190 nan 0.000 0.451 45 E N 0.397 120.580 120.200 -0.027 0.000 2.051 45 E HA -0.267 4.083 4.350 0.001 0.000 0.192 45 E C 2.168 178.696 176.600 -0.121 0.000 0.991 45 E CA 1.649 58.010 56.400 -0.065 0.000 0.799 45 E CB -0.089 29.568 29.700 -0.071 0.000 0.748 45 E HN 0.720 nan 8.360 nan 0.000 0.449 46 E N 0.088 120.177 120.200 -0.186 0.000 2.153 46 E HA -0.182 4.168 4.350 0.001 0.000 0.194 46 E C 2.006 178.290 176.600 -0.526 0.000 0.988 46 E CA 0.733 56.867 56.400 -0.444 0.000 0.811 46 E CB -0.023 29.449 29.700 -0.380 0.000 0.746 46 E HN 0.219 nan 8.360 nan 0.000 0.466 47 L N 0.202 121.337 121.223 -0.147 0.000 2.313 47 L HA -0.002 4.339 4.340 0.001 0.000 0.214 47 L C 2.124 179.102 176.870 0.179 0.000 1.119 47 L CA 1.259 56.099 54.840 0.000 0.000 0.809 47 L CB -0.195 41.839 42.059 -0.041 0.000 0.933 47 L HN -0.058 nan 8.230 nan 0.000 0.449 48 S N -0.652 115.175 115.700 0.212 0.000 2.357 48 S HA -0.153 4.318 4.470 0.001 0.000 0.221 48 S C 2.050 176.706 174.600 0.094 0.000 1.031 48 S CA 1.181 59.507 58.200 0.211 0.000 0.982 48 S CB -0.112 63.084 63.200 -0.007 0.000 0.853 48 S HN 0.515 nan 8.310 nan 0.000 0.458 49 K N -0.139 120.241 120.400 -0.033 0.000 2.057 49 K HA -0.054 4.267 4.320 0.001 0.000 0.207 49 K C 1.807 178.479 176.600 0.121 0.000 1.049 49 K CA 1.489 57.761 56.287 -0.025 0.000 0.931 49 K CB -0.361 32.057 32.500 -0.136 0.000 0.714 49 K HN 0.367 nan 8.250 nan 0.000 0.440 50 F N 1.172 121.166 119.950 0.074 0.000 2.186 50 F HA -0.134 4.394 4.527 0.001 0.000 0.299 50 F C 2.777 178.600 175.800 0.038 0.000 1.090 50 F CA 0.671 58.708 58.000 0.062 0.000 1.307 50 F CB -1.218 37.833 39.000 0.085 0.000 1.019 50 F HN -0.010 nan 8.300 nan 0.000 0.489 51 S N -0.333 115.518 115.700 0.252 0.000 2.365 51 S HA -0.276 4.195 4.470 0.001 0.000 0.225 51 S C 2.189 176.869 174.600 0.134 0.000 1.039 51 S CA 1.749 60.053 58.200 0.175 0.000 1.033 51 S CB -0.389 62.945 63.200 0.223 0.000 0.887 51 S HN 0.525 nan 8.310 nan 0.000 0.447 52 E N 0.145 120.419 120.200 0.124 0.000 2.058 52 E HA -0.199 4.152 4.350 0.001 0.000 0.194 52 E C 2.324 178.952 176.600 0.047 0.000 0.997 52 E CA 1.057 57.505 56.400 0.080 0.000 0.801 52 E CB -0.068 29.670 29.700 0.064 0.000 0.746 52 E HN 0.307 nan 8.360 nan 0.000 0.450 53 R N 0.133 120.659 120.500 0.043 0.000 2.105 53 R HA -0.142 4.198 4.340 0.001 0.000 0.239 53 R C 2.480 178.685 176.300 -0.158 0.000 1.135 53 R CA 0.927 56.993 56.100 -0.056 0.000 0.967 53 R CB -0.832 29.448 30.300 -0.034 0.000 0.861 53 R HN 0.311 nan 8.270 nan 0.000 0.442 54 L N -0.485 120.700 121.223 -0.063 0.000 2.313 54 L HA 0.073 4.413 4.340 0.001 0.000 0.214 54 L C 1.500 178.412 176.870 0.069 0.000 1.119 54 L CA 1.072 55.894 54.840 -0.030 0.000 0.809 54 L CB -0.216 41.870 42.059 0.045 0.000 0.933 54 L HN 0.473 nan 8.230 nan 0.000 0.449 55 G N -0.608 108.230 108.800 0.063 0.000 2.184 55 G HA2 -0.254 3.707 3.960 0.001 0.000 0.264 55 G HA3 -0.254 3.707 3.960 0.001 0.000 0.264 55 G C 0.289 175.244 174.900 0.091 0.000 0.975 55 G CA 0.253 45.402 45.100 0.082 0.000 0.642 55 G HN 0.141 nan 8.290 nan 0.000 0.536 56 V N 1.225 121.196 119.914 0.095 0.000 2.713 56 V HA 0.399 4.519 4.120 0.001 0.000 0.307 56 V C 0.531 176.693 176.094 0.114 0.000 1.052 56 V CA -1.246 61.110 62.300 0.094 0.000 0.967 56 V CB 1.598 33.469 31.823 0.081 0.000 1.019 56 V HN 0.323 nan 8.190 nan 0.000 0.459 57 N N 2.350 121.127 118.700 0.127 0.000 2.440 57 N HA -0.019 4.721 4.740 0.001 0.000 0.265 57 N C 0.786 176.422 175.510 0.209 0.000 1.239 57 N CA 0.236 53.398 53.050 0.187 0.000 0.909 57 N CB 0.476 39.078 38.487 0.192 0.000 1.066 57 N HN 0.785 nan 8.380 nan 0.000 0.474 58 F N 2.694 122.687 119.950 0.071 0.000 2.087 58 F HA -0.259 4.269 4.527 0.001 0.000 0.299 58 F C 1.430 177.174 175.800 -0.094 0.000 1.100 58 F CA 1.638 59.611 58.000 -0.045 0.000 1.226 58 F CB -0.088 38.824 39.000 -0.148 0.000 0.983 58 F HN 0.411 nan 8.300 nan 0.000 0.479 59 F N 0.406 120.570 119.950 0.357 0.000 2.407 59 F HA -0.075 4.453 4.527 0.001 0.000 0.299 59 F C 2.438 178.286 175.800 0.080 0.000 1.097 59 F CA 1.385 59.521 58.000 0.226 0.000 1.422 59 F CB -0.558 38.564 39.000 0.204 0.000 1.067 59 F HN 0.089 nan 8.300 nan 0.000 0.539 60 E N 0.768 121.100 120.200 0.220 0.000 2.051 60 E HA -0.143 4.207 4.350 0.001 0.000 0.189 60 E C 2.350 178.974 176.600 0.039 0.000 0.979 60 E CA 0.902 57.375 56.400 0.122 0.000 0.803 60 E CB -0.108 29.657 29.700 0.108 0.000 0.761 60 E HN 0.343 nan 8.360 nan 0.000 0.451 61 I N 1.238 121.798 120.570 -0.018 0.000 2.118 61 I HA -0.353 3.818 4.170 0.001 0.000 0.241 61 I C 2.489 178.541 176.117 -0.108 0.000 1.070 61 I CA 1.167 62.419 61.300 -0.079 0.000 1.327 61 I CB -0.298 37.609 38.000 -0.155 0.000 1.034 61 I HN 0.232 nan 8.210 nan 0.000 0.405 62 L N 0.200 121.318 121.223 -0.175 0.000 2.046 62 L HA -0.239 4.102 4.340 0.001 0.000 0.208 62 L C 2.382 179.233 176.870 -0.032 0.000 1.077 62 L CA 1.334 56.090 54.840 -0.139 0.000 0.747 62 L CB -0.749 41.202 42.059 -0.180 0.000 0.896 62 L HN 0.360 nan 8.230 nan 0.000 0.432 63 N N 0.321 119.034 118.700 0.023 0.000 2.166 63 N HA -0.161 4.579 4.740 0.001 0.000 0.186 63 N C 1.832 177.356 175.510 0.022 0.000 1.019 63 N CA 1.161 54.238 53.050 0.046 0.000 0.856 63 N CB -0.105 38.428 38.487 0.077 0.000 0.993 63 N HN 0.323 nan 8.380 nan 0.000 0.426 64 R N 0.271 120.777 120.500 0.010 0.000 2.316 64 R HA 0.103 4.444 4.340 0.001 0.000 0.202 64 R C 1.547 177.842 176.300 -0.008 0.000 1.029 64 R CA 0.519 56.621 56.100 0.004 0.000 1.018 64 R CB 0.108 30.410 30.300 0.003 0.000 0.888 64 R HN 0.131 nan 8.270 nan 0.000 0.471 65 A N 0.353 123.161 122.820 -0.020 0.000 2.220 65 A HA 0.362 4.683 4.320 0.001 0.000 0.211 65 A C 0.802 178.378 177.584 -0.013 0.000 1.176 65 A CA 0.692 52.713 52.037 -0.026 0.000 0.834 65 A CB 0.436 19.404 19.000 -0.052 0.000 0.868 65 A HN 0.377 nan 8.150 nan 0.000 0.488 72 V N 3.302 123.227 119.914 0.019 0.000 2.282 72 V HA -0.127 3.993 4.120 0.001 0.000 0.249 72 V C 0.447 176.551 176.094 0.017 0.000 1.057 72 V CA 2.800 65.110 62.300 0.016 0.000 1.032 72 V CB -0.403 31.429 31.823 0.016 0.000 0.645 72 V HN 0.776 nan 8.190 nan 0.000 0.447 73 N N -2.463 116.247 118.700 0.017 0.000 2.761 73 N HA 0.270 5.011 4.740 0.001 0.000 0.283 73 N C 0.511 176.035 175.510 0.024 0.000 1.377 73 N CA -0.058 53.004 53.050 0.020 0.000 0.791 73 N CB 0.642 39.141 38.487 0.019 0.000 1.540 73 N HN -0.062 nan 8.380 nan 0.000 0.539 74 E N -0.214 120.008 120.200 0.037 0.000 2.132 74 E HA -0.286 4.065 4.350 0.001 0.000 0.218 74 E C 1.127 177.747 176.600 0.032 0.000 1.058 74 E CA 3.003 59.439 56.400 0.059 0.000 0.882 74 E CB -1.007 28.752 29.700 0.098 0.000 0.774 74 E HN 0.702 nan 8.360 nan 0.000 0.467 75 T N -0.786 113.748 114.554 -0.034 0.000 2.777 75 T HA -0.065 4.286 4.350 0.001 0.000 0.266 75 T C 1.704 176.354 174.700 -0.083 0.000 1.040 75 T CA 1.359 63.359 62.100 -0.167 0.000 1.141 75 T CB -0.755 67.974 68.868 -0.232 0.000 0.868 75 T HN 0.440 nan 8.240 nan 0.000 0.444 76 G N 1.485 110.267 108.800 -0.030 0.000 2.448 76 G HA2 -0.175 3.785 3.960 0.001 0.000 0.219 76 G HA3 -0.175 3.785 3.960 0.001 0.000 0.219 76 G C 1.601 176.509 174.900 0.014 0.000 1.127 76 G CA 0.575 45.672 45.100 -0.003 0.000 0.766 76 G HN 0.435 nan 8.290 nan 0.000 0.552 77 K N 0.054 120.468 120.400 0.023 0.000 2.007 77 K HA 0.008 4.329 4.320 0.001 0.000 0.206 77 K C 2.388 179.025 176.600 0.060 0.000 1.047 77 K CA 0.933 57.245 56.287 0.042 0.000 0.937 77 K CB -0.113 32.417 32.500 0.050 0.000 0.718 77 K HN 0.050 nan 8.250 nan 0.000 0.438 78 E N 1.209 121.452 120.200 0.071 0.000 2.160 78 E HA -0.202 4.149 4.350 0.001 0.000 0.195 78 E C 1.782 178.456 176.600 0.124 0.000 0.991 78 E CA 1.154 57.628 56.400 0.123 0.000 0.810 78 E CB 0.007 29.798 29.700 0.151 0.000 0.742 78 E HN 0.233 nan 8.360 nan 0.000 0.466 79 K N 0.172 120.607 120.400 0.058 0.000 2.366 79 K HA -0.031 4.290 4.320 0.001 0.000 0.198 79 K C 1.765 178.392 176.600 0.044 0.000 1.044 79 K CA 0.153 56.473 56.287 0.054 0.000 0.973 79 K CB 0.203 32.713 32.500 0.017 0.000 0.767 79 K HN 0.016 nan 8.250 nan 0.000 0.475 80 L N 1.282 122.531 121.223 0.044 0.000 2.375 80 L HA -0.002 4.339 4.340 0.001 0.000 0.215 80 L C 1.747 178.641 176.870 0.041 0.000 1.108 80 L CA 0.869 55.730 54.840 0.035 0.000 0.830 80 L CB -0.434 41.646 42.059 0.034 0.000 0.959 80 L HN 0.243 nan 8.230 nan 0.000 0.457 81 L N -0.313 120.948 121.223 0.063 0.000 2.240 81 L HA -0.035 4.305 4.340 0.001 0.000 0.211 81 L C 2.262 179.148 176.870 0.025 0.000 1.106 81 L CA 1.377 56.257 54.840 0.068 0.000 0.793 81 L CB -0.352 41.776 42.059 0.115 0.000 0.927 81 L HN 0.122 nan 8.230 nan 0.000 0.446 82 I N -0.292 120.272 120.570 -0.010 0.000 2.194 82 I HA -0.348 3.822 4.170 0.001 0.000 0.246 82 I C 2.568 178.660 176.117 -0.041 0.000 1.093 82 I CA 1.559 62.780 61.300 -0.133 0.000 1.355 82 I CB -0.719 37.218 38.000 -0.106 0.000 1.046 82 I HN 0.479 nan 8.210 nan 0.000 0.413 83 S N 1.044 116.739 115.700 -0.007 0.000 2.368 83 S HA -0.198 4.273 4.470 0.001 0.000 0.225 83 S C 1.921 176.588 174.600 0.112 0.000 1.030 83 S CA 0.966 59.178 58.200 0.020 0.000 0.999 83 S CB -0.398 62.797 63.200 -0.008 0.000 0.844 83 S HN 0.446 nan 8.310 nan 0.000 0.459 84 K N 1.078 121.527 120.400 0.082 0.000 2.062 84 K HA 0.174 4.494 4.320 0.001 0.000 0.205 84 K C 2.083 178.753 176.600 0.115 0.000 1.051 84 K CA 1.372 57.716 56.287 0.095 0.000 0.941 84 K CB -0.445 32.096 32.500 0.068 0.000 0.719 84 K HN 0.399 nan 8.250 nan 0.000 0.440 85 I N 0.704 121.331 120.570 0.095 0.000 2.567 85 I HA -0.249 3.922 4.170 0.001 0.000 0.257 85 I C 2.114 178.345 176.117 0.190 0.000 1.184 85 I CA 0.897 62.264 61.300 0.112 0.000 1.451 85 I CB -0.213 37.806 38.000 0.032 0.000 1.089 85 I HN 0.079 nan 8.210 nan 0.000 0.441 86 F N 2.105 122.097 119.950 0.070 0.000 2.098 86 F HA -0.143 4.385 4.527 0.001 0.000 0.294 86 F C 2.157 178.087 175.800 0.217 0.000 1.107 86 F CA 1.424 59.506 58.000 0.137 0.000 1.234 86 F CB -0.269 38.738 39.000 0.010 0.000 1.002 86 F HN -0.013 nan 8.300 nan 0.000 0.472 87 T N -0.586 114.093 114.554 0.207 0.000 3.783 87 T HA 0.262 4.613 4.350 0.001 0.000 0.262 87 T C -0.250 174.464 174.700 0.023 0.000 1.381 87 T CA -0.040 62.114 62.100 0.090 0.000 1.155 87 T CB -0.766 68.205 68.868 0.171 0.000 1.256 87 T HN 0.425 nan 8.240 nan 0.000 0.807 88 N N 0.992 119.668 118.700 -0.041 0.000 3.902 88 N HA -0.002 4.738 4.740 0.001 0.000 0.106 88 N C -2.230 173.247 175.510 -0.056 0.000 0.830 88 N CA -0.302 52.710 53.050 -0.062 0.000 3.172 88 N CB -0.172 38.311 38.487 -0.007 0.000 1.273 88 N HN 0.153 nan 8.380 nan 0.000 0.808 89 P HA -0.184 nan 4.420 nan 0.000 0.222 89 P C 0.331 177.633 177.300 0.003 0.000 1.139 89 P CA 1.053 64.091 63.100 -0.104 0.000 0.790 89 P CB 0.247 31.634 31.700 -0.520 0.000 0.757 90 D N 0.147 120.529 120.400 -0.031 0.000 2.178 90 D HA -0.102 4.538 4.640 0.001 0.000 0.201 90 D C 2.070 178.427 176.300 0.096 0.000 0.980 90 D CA 0.922 54.933 54.000 0.019 0.000 0.842 90 D CB -0.439 40.355 40.800 -0.009 0.000 0.948 90 D HN 0.309 nan 8.370 nan 0.000 0.472 91 L N -0.061 121.225 121.223 0.105 0.000 2.275 91 L HA -0.102 4.239 4.340 0.001 0.000 0.215 91 L C 2.236 179.222 176.870 0.194 0.000 1.119 91 L CA 0.200 55.116 54.840 0.127 0.000 0.790 91 L CB -0.420 41.702 42.059 0.105 0.000 0.919 91 L HN -0.090 nan 8.230 nan 0.000 0.443 92 F N 1.413 121.421 119.950 0.096 0.000 2.043 92 F HA -0.337 4.190 4.527 0.001 0.000 0.297 92 F C 2.317 178.260 175.800 0.239 0.000 1.121 92 F CA 2.035 60.133 58.000 0.164 0.000 1.199 92 F CB -0.275 38.780 39.000 0.091 0.000 0.968 92 F HN 0.190 nan 8.300 nan 0.000 0.478 93 D N 0.403 121.018 120.400 0.358 0.000 2.242 93 D HA -0.315 4.326 4.640 0.001 0.000 0.193 93 D C 2.228 178.623 176.300 0.158 0.000 1.005 93 D CA 2.051 56.210 54.000 0.264 0.000 0.856 93 D CB -0.805 40.120 40.800 0.208 0.000 1.001 93 D HN 0.303 nan 8.370 nan 0.000 0.452 94 K N 0.686 121.160 120.400 0.122 0.000 2.059 94 K HA -0.192 4.128 4.320 0.001 0.000 0.212 94 K C 1.917 178.557 176.600 0.066 0.000 1.050 94 K CA 1.695 58.032 56.287 0.082 0.000 0.927 94 K CB -0.121 32.423 32.500 0.074 0.000 0.714 94 K HN 0.177 nan 8.250 nan 0.000 0.447 95 N N -0.637 118.120 118.700 0.094 0.000 2.106 95 N HA -0.154 4.587 4.740 0.001 0.000 0.188 95 N C 1.737 177.261 175.510 0.023 0.000 1.029 95 N CA 0.912 54.028 53.050 0.110 0.000 0.848 95 N CB -0.200 38.435 38.487 0.246 0.000 1.007 95 N HN 0.100 nan 8.380 nan 0.000 0.423 96 F N 2.470 122.298 119.950 -0.203 0.000 2.250 96 F HA -0.148 4.380 4.527 0.001 0.000 0.301 96 F C 2.192 177.867 175.800 -0.209 0.000 1.077 96 F CA 1.386 59.157 58.000 -0.382 0.000 1.348 96 F CB -0.175 38.467 39.000 -0.598 0.000 1.040 96 F HN 0.061 nan 8.300 nan 0.000 0.509 97 Q N -0.591 119.117 119.800 -0.154 0.000 2.297 97 Q HA -0.171 4.170 4.340 0.001 0.000 0.204 97 Q C 2.312 178.181 176.000 -0.219 0.000 0.962 97 Q CA 1.086 56.780 55.803 -0.181 0.000 0.879 97 Q CB -0.140 28.572 28.738 -0.043 0.000 0.947 97 Q HN 0.449 nan 8.270 nan 0.000 0.462 98 R N 0.214 120.597 120.500 -0.193 0.000 2.080 98 R HA -0.041 4.299 4.340 0.001 0.000 0.222 98 R C 1.948 178.102 176.300 -0.244 0.000 1.107 98 R CA 0.615 56.615 56.100 -0.167 0.000 0.980 98 R CB 0.235 30.485 30.300 -0.084 0.000 0.879 98 R HN 0.130 nan 8.270 nan 0.000 0.439 99 I N 1.397 121.763 120.570 -0.340 0.000 2.235 99 I HA -0.171 3.999 4.170 0.001 0.000 0.241 99 I C 2.430 178.298 176.117 -0.414 0.000 1.085 99 I CA 0.970 62.051 61.300 -0.365 0.000 1.378 99 I CB -1.305 36.359 38.000 -0.561 0.000 1.076 99 I HN 0.310 nan 8.210 nan 0.000 0.415 100 E N 1.637 121.452 120.200 -0.642 0.000 2.113 100 E HA -0.242 4.109 4.350 0.001 0.000 0.210 100 E C -0.629 175.703 176.600 -0.447 0.000 1.040 100 E CA 2.315 58.328 56.400 -0.645 0.000 0.847 100 E CB -1.325 27.814 29.700 -0.936 0.000 0.755 100 E HN 0.266 nan 8.360 nan 0.000 0.459 101 P HA -0.010 nan 4.420 nan 0.000 0.237 101 P C 0.789 177.925 177.300 -0.273 0.000 1.178 101 P CA 1.189 64.127 63.100 -0.270 0.000 0.766 101 P CB 0.028 31.598 31.700 -0.217 0.000 0.876 102 K N -0.386 119.820 120.400 -0.324 0.000 2.354 102 K HA 0.090 4.411 4.320 0.001 0.000 0.194 102 K C 1.888 178.320 176.600 -0.280 0.000 1.038 102 K CA -0.110 55.940 56.287 -0.394 0.000 1.052 102 K CB 0.101 32.212 32.500 -0.649 0.000 0.861 102 K HN 0.057 nan 8.250 nan 0.000 0.535 103 R N 0.860 121.233 120.500 -0.213 0.000 2.294 103 R HA -0.153 4.188 4.340 0.001 0.000 0.250 103 R C 1.035 177.420 176.300 0.141 0.000 1.181 103 R CA 1.329 57.396 56.100 -0.054 0.000 1.016 103 R CB -0.407 29.570 30.300 -0.537 0.000 0.869 103 R HN 0.172 nan 8.270 nan 0.000 0.476 104 L N 0.130 121.361 121.223 0.012 0.000 2.858 104 L HA 0.185 4.525 4.340 0.001 0.000 0.251 104 L C 1.102 177.999 176.870 0.045 0.000 1.149 104 L CA -0.060 54.806 54.840 0.043 0.000 0.955 104 L CB 0.542 42.575 42.059 -0.043 0.000 1.289 104 L HN 0.111 nan 8.230 nan 0.000 0.542 105 T N 0.359 114.918 114.554 0.009 0.000 2.759 105 T HA -0.109 4.241 4.350 0.001 0.000 0.269 105 T C 1.021 175.791 174.700 0.118 0.000 1.042 105 T CA 1.705 63.808 62.100 0.004 0.000 1.140 105 T CB -0.041 68.733 68.868 -0.158 0.000 0.864 105 T HN 0.577 nan 8.240 nan 0.000 0.455 106 S N -1.613 114.220 115.700 0.222 0.000 2.672 106 S HA 0.475 4.946 4.470 0.001 0.000 0.271 106 S C 0.411 175.133 174.600 0.202 0.000 1.171 106 S CA -0.912 57.396 58.200 0.179 0.000 0.817 106 S CB 0.601 63.917 63.200 0.194 0.000 1.150 106 S HN 0.046 nan 8.310 nan 0.000 0.478 107 L N 0.992 122.302 121.223 0.146 0.000 2.240 107 L HA 0.009 4.350 4.340 0.001 0.000 0.211 107 L C 2.687 179.700 176.870 0.240 0.000 1.106 107 L CA 0.730 55.690 54.840 0.201 0.000 0.793 107 L CB -0.443 41.711 42.059 0.159 0.000 0.927 107 L HN 0.652 nan 8.230 nan 0.000 0.446 108 Q N -0.591 119.293 119.800 0.140 0.000 2.084 108 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 108 Q C 2.145 178.166 176.000 0.036 0.000 0.978 108 Q CA 1.764 57.594 55.803 0.045 0.000 0.844 108 Q CB -0.282 28.403 28.738 -0.088 0.000 0.898 108 Q HN 0.480 nan 8.270 nan 0.000 0.426 109 Y N -0.498 119.898 120.300 0.159 0.000 2.200 109 Y HA -0.184 4.366 4.550 0.001 0.000 0.290 109 Y C 2.054 178.101 175.900 0.245 0.000 1.137 109 Y CA 0.867 59.062 58.100 0.158 0.000 1.163 109 Y CB -0.551 37.969 38.460 0.100 0.000 0.988 109 Y HN 0.087 nan 8.280 nan 0.000 0.518 110 F N -0.304 119.823 119.950 0.294 0.000 2.202 110 F HA -0.240 4.287 4.527 0.001 0.000 0.301 110 F C 2.599 178.611 175.800 0.354 0.000 1.082 110 F CA 1.548 59.736 58.000 0.312 0.000 1.313 110 F CB -0.625 38.524 39.000 0.247 0.000 1.024 110 F HN -0.006 nan 8.300 nan 0.000 0.495 111 S N 0.295 116.144 115.700 0.249 0.000 2.345 111 S HA -0.140 4.331 4.470 0.001 0.000 0.219 111 S C 2.176 176.840 174.600 0.107 0.000 1.031 111 S CA 1.532 59.804 58.200 0.121 0.000 0.984 111 S CB -0.548 62.746 63.200 0.157 0.000 0.874 111 S HN 0.392 nan 8.310 nan 0.000 0.451 112 I N 0.760 121.429 120.570 0.166 0.000 2.194 112 I HA -0.196 3.975 4.170 0.001 0.000 0.246 112 I C 2.325 178.645 176.117 0.339 0.000 1.093 112 I CA 1.815 63.253 61.300 0.231 0.000 1.355 112 I CB -0.594 37.538 38.000 0.220 0.000 1.046 112 I HN 0.438 nan 8.210 nan 0.000 0.413 113 Y N 1.852 122.233 120.300 0.135 0.000 2.081 113 Y HA -0.267 4.283 4.550 0.001 0.000 0.280 113 Y C 2.258 178.231 175.900 0.121 0.000 1.163 113 Y CA 1.655 59.812 58.100 0.094 0.000 1.135 113 Y CB -0.618 37.864 38.460 0.037 0.000 0.970 113 Y HN 0.022 nan 8.280 nan 0.000 0.498 114 L N -0.132 120.952 121.223 -0.232 0.000 2.187 114 L HA -0.172 4.168 4.340 0.001 0.000 0.213 114 L C 2.679 179.436 176.870 -0.187 0.000 1.100 114 L CA 1.065 55.685 54.840 -0.367 0.000 0.765 114 L CB -1.227 40.660 42.059 -0.288 0.000 0.904 114 L HN 0.462 nan 8.230 nan 0.000 0.437 115 G N -0.771 108.030 108.800 0.001 0.000 2.418 115 G HA2 -0.281 3.679 3.960 0.001 0.000 0.217 115 G HA3 -0.281 3.679 3.960 0.001 0.000 0.217 115 G C 1.243 176.167 174.900 0.039 0.000 1.158 115 G CA 0.589 45.705 45.100 0.026 0.000 0.771 115 G HN 0.226 nan 8.290 nan 0.000 0.545 116 Y N 0.767 121.060 120.300 -0.011 0.000 2.109 116 Y HA 0.011 4.562 4.550 0.001 0.000 0.285 116 Y C 2.869 178.751 175.900 -0.030 0.000 1.131 116 Y CA 0.287 58.454 58.100 0.113 0.000 1.121 116 Y CB -0.421 38.150 38.460 0.186 0.000 0.987 116 Y HN 0.024 nan 8.280 nan 0.000 0.495 117 I N -0.645 119.829 120.570 -0.161 0.000 2.597 117 I HA -0.321 3.850 4.170 0.001 0.000 0.262 117 I C 2.421 178.206 176.117 -0.553 0.000 1.194 117 I CA 1.624 62.607 61.300 -0.529 0.000 1.437 117 I CB -1.530 35.836 38.000 -1.057 0.000 1.096 117 I HN 0.221 nan 8.210 nan 0.000 0.451 118 S N 0.516 116.012 115.700 -0.340 0.000 2.388 118 S HA 0.061 4.532 4.470 0.001 0.000 0.223 118 S C 2.047 176.563 174.600 -0.139 0.000 1.034 118 S CA 0.314 58.344 58.200 -0.284 0.000 0.963 118 S CB 0.066 63.145 63.200 -0.201 0.000 0.827 118 S HN 0.350 nan 8.310 nan 0.000 0.481 119 I N 1.815 122.350 120.570 -0.058 0.000 2.361 119 I HA -0.131 4.040 4.170 0.001 0.000 0.251 119 I C 2.693 178.711 176.117 -0.165 0.000 1.133 119 I CA 1.025 62.317 61.300 -0.014 0.000 1.413 119 I CB -0.429 37.648 38.000 0.129 0.000 1.073 119 I HN 0.369 nan 8.210 nan 0.000 0.424 120 A N -0.105 122.567 122.820 -0.247 0.000 1.930 120 A HA -0.220 4.101 4.320 0.001 0.000 0.217 120 A C 2.082 179.621 177.584 -0.075 0.000 1.175 120 A CA 1.406 53.236 52.037 -0.345 0.000 0.627 120 A CB -0.979 17.839 19.000 -0.303 0.000 0.815 120 A HN 0.485 nan 8.150 nan 0.000 0.443 121 H N -3.187 115.769 119.070 -0.191 0.000 2.529 121 H HA -0.077 4.479 4.556 0.001 0.000 0.277 121 H C 1.982 177.256 175.328 -0.091 0.000 0.999 121 H CA 1.125 57.098 56.048 -0.125 0.000 1.256 121 H CB 0.154 29.854 29.762 -0.102 0.000 1.402 121 H HN 0.758 nan 8.280 nan 0.000 0.566 122 H N -0.306 118.693 119.070 -0.119 0.000 2.415 122 H HA -0.068 4.488 4.556 0.001 0.000 0.297 122 H C 0.609 175.762 175.328 -0.292 0.000 1.048 122 H CA 1.091 56.989 56.048 -0.249 0.000 1.365 122 H CB 0.204 29.735 29.762 -0.385 0.000 1.421 122 H HN 0.188 nan 8.280 nan 0.000 0.533 123 Y N 0.489 120.654 120.300 -0.226 0.000 2.571 123 Y HA 0.203 4.754 4.550 0.001 0.000 0.275 123 Y C 0.285 176.036 175.900 -0.248 0.000 1.179 123 Y CA -0.432 57.484 58.100 -0.306 0.000 1.242 123 Y CB -0.787 37.492 38.460 -0.302 0.000 1.126 123 Y HN 0.180 nan 8.280 nan 0.000 0.524 124 N N 0.223 118.870 118.700 -0.088 0.000 2.696 124 N HA -0.238 4.503 4.740 0.001 0.000 0.249 124 N C -0.666 174.778 175.510 -0.109 0.000 1.090 124 N CA 0.689 53.679 53.050 -0.100 0.000 0.716 124 N CB -1.388 37.046 38.487 -0.087 0.000 1.020 124 N HN 0.370 nan 8.380 nan 0.000 0.548 125 I N 0.660 121.131 120.570 -0.165 0.000 2.529 125 I HA 0.022 4.193 4.170 0.001 0.000 0.284 125 I C 1.007 177.033 176.117 -0.151 0.000 1.082 125 I CA -0.169 61.000 61.300 -0.217 0.000 1.406 125 I CB 0.596 38.293 38.000 -0.506 0.000 1.405 125 I HN 0.107 nan 8.210 nan 0.000 0.548 126 E N 4.863 125.025 120.200 -0.063 0.000 2.373 126 E HA 0.206 4.556 4.350 0.001 0.000 0.267 126 E C -0.549 176.083 176.600 0.053 0.000 1.032 126 E CA -0.131 56.274 56.400 0.008 0.000 0.889 126 E CB 1.178 30.904 29.700 0.044 0.000 0.984 126 E HN 0.468 nan 8.360 nan 0.000 0.425 127 V N 0.816 120.792 119.914 0.104 0.000 2.546 127 V HA 0.168 4.288 4.120 0.001 0.000 0.260 127 V C -1.895 174.374 176.094 0.291 0.000 0.933 127 V CA -1.223 61.191 62.300 0.190 0.000 0.994 127 V CB 0.636 32.501 31.823 0.070 0.000 1.160 127 V HN 0.595 nan 8.190 nan 0.000 0.523 128 P HA -0.212 nan 4.420 nan 0.000 0.216 128 P C 1.590 179.041 177.300 0.252 0.000 1.150 128 P CA 2.553 65.784 63.100 0.219 0.000 0.843 128 P CB -0.000 31.801 31.700 0.169 0.000 0.787 129 T N -4.041 110.700 114.554 0.312 0.000 2.951 129 T HA -0.143 4.207 4.350 0.001 0.000 0.268 129 T C 1.687 176.599 174.700 0.354 0.000 1.073 129 T CA 0.308 62.581 62.100 0.289 0.000 1.134 129 T CB -1.262 67.775 68.868 0.282 0.000 0.884 129 T HN -0.105 nan 8.240 nan 0.000 0.479 130 F N 3.903 124.038 119.950 0.309 0.000 2.027 130 F HA -0.172 4.356 4.527 0.001 0.000 0.297 130 F C 1.752 177.694 175.800 0.237 0.000 1.129 130 F CA 1.845 60.038 58.000 0.321 0.000 1.195 130 F CB -0.971 38.201 39.000 0.286 0.000 0.960 130 F HN 0.138 nan 8.300 nan 0.000 0.485 131 N N -0.014 118.757 118.700 0.117 0.000 2.443 131 N HA -0.133 4.608 4.740 0.001 0.000 0.184 131 N C 1.534 177.033 175.510 -0.018 0.000 1.037 131 N CA 1.174 54.208 53.050 -0.027 0.000 0.896 131 N CB -0.182 38.361 38.487 0.093 0.000 0.959 131 N HN 0.403 nan 8.380 nan 0.000 0.442 132 K N -0.603 119.824 120.400 0.045 0.000 2.044 132 K HA 0.001 4.322 4.320 0.001 0.000 0.204 132 K C 1.991 178.601 176.600 0.017 0.000 1.049 132 K CA 1.657 57.969 56.287 0.042 0.000 0.945 132 K CB -0.084 32.460 32.500 0.073 0.000 0.724 132 K HN 0.378 nan 8.250 nan 0.000 0.440 133 T N -0.715 113.856 114.554 0.028 0.000 3.039 133 T HA 0.014 4.365 4.350 0.001 0.000 0.250 133 T C 1.893 176.601 174.700 0.013 0.000 1.052 133 T CA -0.061 62.054 62.100 0.025 0.000 1.125 133 T CB -0.179 68.722 68.868 0.055 0.000 0.908 133 T HN -0.026 nan 8.240 nan 0.000 0.473 134 I N 3.124 123.650 120.570 -0.074 0.000 2.130 134 I HA -0.295 3.876 4.170 0.001 0.000 0.241 134 I C 2.327 178.457 176.117 0.021 0.000 1.023 134 I CA 1.933 63.178 61.300 -0.092 0.000 1.293 134 I CB -1.022 36.618 38.000 -0.600 0.000 1.001 134 I HN 0.285 nan 8.210 nan 0.000 0.407 135 T N -0.815 113.726 114.554 -0.022 0.000 2.788 135 T HA -0.182 4.168 4.350 0.001 0.000 0.268 135 T C 2.089 176.814 174.700 0.042 0.000 1.044 135 T CA 1.750 63.862 62.100 0.020 0.000 1.139 135 T CB -0.417 68.453 68.868 0.003 0.000 0.867 135 T HN 0.495 nan 8.240 nan 0.000 0.454 136 S N 0.453 116.171 115.700 0.029 0.000 2.406 136 S HA -0.119 4.352 4.470 0.001 0.000 0.228 136 S C 1.672 176.297 174.600 0.042 0.000 1.020 136 S CA 1.003 59.220 58.200 0.028 0.000 0.965 136 S CB -0.406 62.797 63.200 0.004 0.000 0.798 136 S HN 0.353 nan 8.310 nan 0.000 0.488 137 D N 1.660 122.094 120.400 0.056 0.000 2.084 137 D HA -0.041 4.600 4.640 0.001 0.000 0.194 137 D C 1.964 178.267 176.300 0.006 0.000 0.990 137 D CA 1.085 55.110 54.000 0.041 0.000 0.826 137 D CB -0.529 40.374 40.800 0.172 0.000 0.971 137 D HN 0.379 nan 8.370 nan 0.000 0.453 138 L N 0.564 121.843 121.223 0.093 0.000 2.131 138 L HA -0.158 4.182 4.340 0.001 0.000 0.210 138 L C 2.348 179.303 176.870 0.142 0.000 1.092 138 L CA 1.072 56.009 54.840 0.161 0.000 0.759 138 L CB -0.277 41.918 42.059 0.228 0.000 0.903 138 L HN 0.012 nan 8.230 nan 0.000 0.435 139 K N -1.067 119.392 120.400 0.097 0.000 2.057 139 K HA -0.200 4.121 4.320 0.001 0.000 0.206 139 K C 2.163 178.796 176.600 0.055 0.000 1.050 139 K CA 1.115 57.450 56.287 0.079 0.000 0.935 139 K CB -0.330 32.208 32.500 0.063 0.000 0.715 139 K HN 0.401 nan 8.250 nan 0.000 0.439 140 H N 1.204 120.241 119.070 -0.055 0.000 2.321 140 H HA -0.086 4.471 4.556 0.001 0.000 0.300 140 H C 1.981 177.214 175.328 -0.158 0.000 1.087 140 H CA 1.435 57.425 56.048 -0.096 0.000 1.319 140 H CB 0.078 29.774 29.762 -0.109 0.000 1.379 140 H HN 0.099 nan 8.280 nan 0.000 0.501 141 L N -0.367 120.668 121.223 -0.314 0.000 2.131 141 L HA -0.139 4.202 4.340 0.001 0.000 0.206 141 L C 1.103 177.603 176.870 -0.617 0.000 1.087 141 L CA 0.834 55.321 54.840 -0.589 0.000 0.767 141 L CB -0.111 41.476 42.059 -0.786 0.000 0.917 141 L HN 0.250 nan 8.230 nan 0.000 0.441 142 Y N -1.615 118.639 120.300 -0.076 0.000 2.720 142 Y HA 0.125 4.675 4.550 0.000 0.000 0.268 142 Y C 0.914 176.815 175.900 0.002 0.000 1.142 142 Y CA -0.494 57.605 58.100 -0.002 0.000 1.193 142 Y CB -0.032 38.470 38.460 0.069 0.000 1.176 142 Y HN 0.030 nan 8.280 nan 0.000 0.542 143 D N -0.270 120.161 120.400 0.051 0.000 2.338 143 D HA 0.046 4.687 4.640 0.001 0.000 0.208 143 D C 1.349 177.655 176.300 0.011 0.000 0.997 143 D CA 0.878 54.902 54.000 0.041 0.000 0.880 143 D CB 0.345 41.156 40.800 0.018 0.000 0.980 143 D HN 0.250 nan 8.370 nan 0.000 0.509 144 K N 0.118 120.498 120.400 -0.033 0.000 2.358 144 K HA 0.163 4.483 4.320 0.001 0.000 0.200 144 K C 0.302 176.863 176.600 -0.065 0.000 1.030 144 K CA -0.396 55.863 56.287 -0.047 0.000 1.097 144 K CB 1.110 33.568 32.500 -0.070 0.000 0.862 144 K HN -0.146 nan 8.250 nan 0.000 0.534 145 R N 0.997 121.456 120.500 -0.068 0.000 2.734 145 R HA 0.001 4.341 4.340 0.001 0.000 0.266 145 R C 1.313 177.496 176.300 -0.196 0.000 1.044 145 R CA 0.658 56.656 56.100 -0.169 0.000 1.128 145 R CB 0.433 30.627 30.300 -0.176 0.000 1.010 145 R HN 0.269 nan 8.270 nan 0.000 0.461 146 T N -3.917 110.437 114.554 -0.333 0.000 3.098 146 T HA 0.081 4.431 4.350 0.001 0.000 0.256 146 T C 0.481 174.971 174.700 -0.351 0.000 0.921 146 T CA 0.118 62.081 62.100 -0.229 0.000 0.916 146 T CB 0.382 69.178 68.868 -0.120 0.000 1.246 146 T HN 0.593 nan 8.240 nan 0.000 0.511 147 T N 0.333 114.517 114.554 -0.617 0.000 2.906 147 T HA 0.789 5.139 4.350 0.001 0.000 0.295 147 T C -1.373 172.620 174.700 -1.178 0.000 1.075 147 T CA -0.779 60.950 62.100 -0.618 0.000 1.005 147 T CB 1.906 70.546 68.868 -0.379 0.000 1.136 147 T HN 0.131 nan 8.240 nan 0.000 0.498 148 F N -0.132 119.541 119.950 -0.461 0.000 2.611 148 F HA 0.831 5.358 4.527 0.000 0.000 0.324 148 F C -0.719 174.702 175.800 -0.631 0.000 1.061 148 F CA -1.486 56.208 58.000 -0.510 0.000 0.954 148 F CB 1.523 40.373 39.000 -0.249 0.000 1.301 148 F HN 0.563 nan 8.300 nan 0.000 0.482 149 F N -1.033 119.165 119.950 0.414 0.000 2.631 149 F HA 0.564 5.092 4.527 0.001 0.000 0.328 149 F C 1.339 177.473 175.800 0.556 0.000 1.067 149 F CA -0.973 57.267 58.000 0.401 0.000 0.969 149 F CB 0.823 39.933 39.000 0.183 0.000 1.332 149 F HN 0.581 nan 8.300 nan 0.000 0.490 150 G N 0.432 109.697 108.800 0.775 0.000 2.545 150 G HA2 -0.321 3.639 3.960 0.001 0.000 0.222 150 G HA3 -0.321 3.639 3.960 0.001 0.000 0.222 150 G C 1.480 176.656 174.900 0.461 0.000 1.126 150 G CA 1.451 46.905 45.100 0.590 0.000 0.754 150 G HN 0.579 nan 8.290 nan 0.000 0.583 151 I N 1.027 121.841 120.570 0.407 0.000 2.454 151 I HA -0.076 4.095 4.170 0.001 0.000 0.254 151 I C 1.810 178.126 176.117 0.331 0.000 1.156 151 I CA 1.069 62.560 61.300 0.319 0.000 1.433 151 I CB -0.171 37.989 38.000 0.265 0.000 1.082 151 I HN 0.095 nan 8.210 nan 0.000 0.432 152 D N -0.742 119.868 120.400 0.350 0.000 2.194 152 D HA -0.167 4.474 4.640 0.001 0.000 0.204 152 D C 1.956 178.252 176.300 -0.006 0.000 0.964 152 D CA 1.335 55.487 54.000 0.253 0.000 0.846 152 D CB -0.147 40.820 40.800 0.278 0.000 0.962 152 D HN 0.415 nan 8.370 nan 0.000 0.490 153 Y N 1.384 121.778 120.300 0.157 0.000 2.373 153 Y HA -0.038 4.513 4.550 0.001 0.000 0.293 153 Y C 2.456 178.416 175.900 0.099 0.000 1.129 153 Y CA 0.611 58.756 58.100 0.075 0.000 1.226 153 Y CB -0.056 38.404 38.460 0.001 0.000 1.000 153 Y HN -0.036 nan 8.280 nan 0.000 0.549 154 E N 0.700 121.052 120.200 0.252 0.000 2.047 154 E HA -0.177 4.173 4.350 0.001 0.000 0.191 154 E C 2.007 178.705 176.600 0.163 0.000 0.987 154 E CA 1.270 57.783 56.400 0.187 0.000 0.799 154 E CB -0.209 29.600 29.700 0.183 0.000 0.752 154 E HN 0.452 nan 8.360 nan 0.000 0.449 155 I N 0.440 121.136 120.570 0.209 0.000 2.142 155 I HA -0.277 3.893 4.170 0.001 0.000 0.240 155 I C 2.439 178.658 176.117 0.169 0.000 1.078 155 I CA 0.817 62.262 61.300 0.242 0.000 1.343 155 I CB -0.273 37.997 38.000 0.450 0.000 1.046 155 I HN 0.063 nan 8.210 nan 0.000 0.405 156 V N 0.055 120.033 119.914 0.107 0.000 2.380 156 V HA -0.348 3.773 4.120 0.001 0.000 0.251 156 V C 2.617 178.753 176.094 0.070 0.000 1.063 156 V CA 2.307 64.636 62.300 0.048 0.000 1.055 156 V CB -0.598 31.213 31.823 -0.021 0.000 0.657 156 V HN 0.456 nan 8.190 nan 0.000 0.455 157 S N -0.251 115.497 115.700 0.080 0.000 2.382 157 S HA -0.205 4.265 4.470 0.001 0.000 0.228 157 S C 1.773 176.391 174.600 0.029 0.000 1.027 157 S CA 2.099 60.329 58.200 0.050 0.000 0.991 157 S CB -0.511 62.724 63.200 0.059 0.000 0.823 157 S HN 0.786 nan 8.310 nan 0.000 0.469 158 N N 0.727 119.451 118.700 0.039 0.000 2.142 158 N HA 0.026 4.766 4.740 0.001 0.000 0.186 158 N C 1.773 177.290 175.510 0.012 0.000 1.023 158 N CA 1.245 54.297 53.050 0.003 0.000 0.852 158 N CB -0.245 38.238 38.487 -0.007 0.000 0.998 158 N HN 0.314 nan 8.380 nan 0.000 0.424 159 L N 1.080 122.344 121.223 0.068 0.000 2.079 159 L HA -0.157 4.183 4.340 0.001 0.000 0.210 159 L C 1.975 178.904 176.870 0.098 0.000 1.081 159 L CA 0.977 55.884 54.840 0.112 0.000 0.752 159 L CB -0.436 41.714 42.059 0.153 0.000 0.896 159 L HN 0.254 nan 8.230 nan 0.000 0.433 160 L N -0.223 121.046 121.223 0.077 0.000 2.456 160 L HA -0.142 4.198 4.340 0.001 0.000 0.224 160 L C 1.668 178.567 176.870 0.048 0.000 1.148 160 L CA 0.560 55.449 54.840 0.081 0.000 0.825 160 L CB -0.430 41.661 42.059 0.052 0.000 0.937 160 L HN 0.319 nan 8.230 nan 0.000 0.450 161 N N -0.517 118.193 118.700 0.017 0.000 2.236 161 N HA -0.015 4.726 4.740 0.001 0.000 0.196 161 N C 0.587 176.083 175.510 -0.022 0.000 1.114 161 N CA 0.425 53.466 53.050 -0.015 0.000 0.859 161 N CB 0.707 39.159 38.487 -0.058 0.000 0.982 161 N HN 0.116 nan 8.380 nan 0.000 0.493 162 V N -3.336 116.584 119.914 0.010 0.000 3.663 162 V HA 0.480 4.600 4.120 0.001 0.000 0.353 162 V C -0.729 175.496 176.094 0.219 0.000 1.551 162 V CA -0.501 61.797 62.300 -0.003 0.000 1.331 162 V CB -0.235 31.357 31.823 -0.386 0.000 1.059 162 V HN -0.117 nan 8.190 nan 0.000 0.502 163 L N 0.881 122.224 121.223 0.201 0.000 2.415 163 L HA 0.851 5.191 4.340 0.001 0.000 0.256 163 L C -2.773 174.201 176.870 0.172 0.000 1.010 163 L CA -1.620 53.352 54.840 0.221 0.000 0.826 163 L CB 2.378 44.563 42.059 0.212 0.000 1.405 163 L HN -0.076 nan 8.230 nan 0.000 0.410 164 P HA 0.047 nan 4.420 nan 0.000 0.266 164 P C 0.174 177.554 177.300 0.134 0.000 1.215 164 P CA 0.024 63.203 63.100 0.132 0.000 0.763 164 P CB 0.125 31.881 31.700 0.094 0.000 0.806 165 Y N 4.262 124.595 120.300 0.055 0.000 2.215 165 Y HA -0.324 4.226 4.550 0.001 0.000 0.282 165 Y C 2.006 177.935 175.900 0.048 0.000 1.207 165 Y CA 2.162 60.291 58.100 0.050 0.000 1.196 165 Y CB -0.353 38.136 38.460 0.048 0.000 0.969 165 Y HN 0.342 nan 8.280 nan 0.000 0.528 166 E N 0.373 120.470 120.200 -0.171 0.000 2.204 166 E HA -0.155 4.196 4.350 0.001 0.000 0.194 166 E C 1.885 178.374 176.600 -0.186 0.000 0.989 166 E CA 1.656 57.905 56.400 -0.251 0.000 0.824 166 E CB -0.182 29.466 29.700 -0.086 0.000 0.756 166 E HN 0.708 nan 8.360 nan 0.000 0.477 167 E N -0.900 119.247 120.200 -0.089 0.000 2.285 167 E HA -0.060 4.290 4.350 0.001 0.000 0.194 167 E C 1.775 178.343 176.600 -0.053 0.000 0.997 167 E CA 0.865 57.239 56.400 -0.043 0.000 0.845 167 E CB 0.388 30.097 29.700 0.016 0.000 0.782 167 E HN 0.162 nan 8.360 nan 0.000 0.491 168 V N 0.975 120.842 119.914 -0.079 0.000 2.575 168 V HA -0.179 3.942 4.120 0.001 0.000 0.242 168 V C 2.485 178.512 176.094 -0.111 0.000 1.045 168 V CA 1.389 63.658 62.300 -0.052 0.000 1.065 168 V CB -0.239 31.607 31.823 0.039 0.000 0.717 168 V HN 0.291 nan 8.190 nan 0.000 0.467 169 S N 2.445 117.977 115.700 -0.280 0.000 2.372 169 S HA -0.305 4.166 4.470 0.001 0.000 0.227 169 S C 2.073 176.587 174.600 -0.144 0.000 1.044 169 S CA 2.160 60.204 58.200 -0.260 0.000 1.050 169 S CB -1.131 61.704 63.200 -0.609 0.000 0.901 169 S HN 0.729 nan 8.310 nan 0.000 0.447 170 S N 1.679 117.287 115.700 -0.153 0.000 2.469 170 S HA 0.119 4.590 4.470 0.001 0.000 0.238 170 S C 1.730 176.283 174.600 -0.077 0.000 0.998 170 S CA 1.040 59.178 58.200 -0.104 0.000 0.957 170 S CB -0.782 62.367 63.200 -0.085 0.000 0.764 170 S HN 0.639 nan 8.310 nan 0.000 0.514 171 I N 0.597 121.109 120.570 -0.095 0.000 2.852 171 I HA 0.088 4.258 4.170 0.001 0.000 0.264 171 I C 2.062 178.066 176.117 -0.189 0.000 1.179 171 I CA 0.554 61.767 61.300 -0.146 0.000 1.480 171 I CB -0.154 37.714 38.000 -0.220 0.000 1.111 171 I HN 0.259 nan 8.210 nan 0.000 0.441 172 I N 0.697 121.214 120.570 -0.087 0.000 2.286 172 I HA -0.204 3.967 4.170 0.001 0.000 0.245 172 I C 2.368 178.555 176.117 0.117 0.000 1.104 172 I CA 0.856 62.172 61.300 0.026 0.000 1.397 172 I CB -0.367 37.759 38.000 0.210 0.000 1.072 172 I HN 0.100 nan 8.210 nan 0.000 0.417 173 K N 0.521 120.966 120.400 0.074 0.000 2.127 173 K HA -0.106 4.215 4.320 0.001 0.000 0.208 173 K C -1.159 175.509 176.600 0.113 0.000 1.047 173 K CA 1.138 57.481 56.287 0.094 0.000 0.927 173 K CB -1.922 30.537 32.500 -0.068 0.000 0.716 173 K HN 0.343 nan 8.250 nan 0.000 0.450 177 P HA 0.280 nan 4.420 nan 0.000 0.274 177 P C -0.638 176.798 177.300 0.226 0.000 1.231 177 P CA -0.114 63.120 63.100 0.223 0.000 0.790 177 P CB 1.062 32.737 31.700 -0.041 0.000 0.951 178 I N 2.678 123.426 120.570 0.297 0.000 2.441 178 I HA -0.017 4.153 4.170 0.001 0.000 0.287 178 I C 1.411 177.663 176.117 0.225 0.000 1.049 178 I CA -0.051 61.358 61.300 0.182 0.000 1.381 178 I CB 1.291 39.357 38.000 0.109 0.000 1.409 178 I HN 0.255 nan 8.210 nan 0.000 0.523 179 V N 1.577 121.586 119.914 0.158 0.000 3.253 179 V HA 0.519 4.640 4.120 0.001 0.000 0.320 179 V C -0.106 175.984 176.094 -0.008 0.000 1.442 179 V CA 0.035 62.406 62.300 0.119 0.000 1.097 179 V CB 0.407 32.306 31.823 0.126 0.000 1.008 179 V HN 0.694 nan 8.190 nan 0.000 0.463 180 D N -0.090 120.273 120.400 -0.063 0.000 2.685 180 D HA 0.372 5.012 4.640 0.001 0.000 0.236 180 D C -1.320 174.768 176.300 -0.353 0.000 1.233 180 D CA -0.043 53.786 54.000 -0.286 0.000 0.760 180 D CB 2.470 42.979 40.800 -0.486 0.000 1.410 180 D HN 0.178 nan 8.370 nan 0.000 0.439 181 S N 0.408 115.837 115.700 -0.453 0.000 2.565 181 S HA 0.648 5.119 4.470 0.001 0.000 0.290 181 S C -0.780 173.437 174.600 -0.638 0.000 1.150 181 S CA -0.342 57.683 58.200 -0.292 0.000 1.058 181 S CB 0.334 63.442 63.200 -0.154 0.000 1.032 181 S HN 0.305 nan 8.310 nan 0.000 0.510 182 F N 2.697 122.535 119.950 -0.186 0.000 2.677 182 F HA 0.529 5.056 4.527 0.000 0.000 0.388 182 F C 0.774 176.504 175.800 -0.117 0.000 1.400 182 F CA 0.273 58.096 58.000 -0.295 0.000 1.162 182 F CB 0.813 39.389 39.000 -0.707 0.000 1.135 182 F HN 0.965 nan 8.300 nan 0.000 0.516 183 G N 0.353 109.185 108.800 0.053 0.000 2.629 183 G HA2 -0.175 3.786 3.960 0.001 0.000 0.686 183 G HA3 -0.175 3.786 3.960 0.001 0.000 0.686 183 G C 0.509 175.443 174.900 0.057 0.000 1.232 183 G CA -0.839 44.258 45.100 -0.005 0.000 0.803 183 G HN 0.208 nan 8.290 nan 0.000 0.638 184 K N -0.199 120.191 120.400 -0.016 0.000 2.097 184 K HA -0.105 4.216 4.320 0.001 0.000 0.206 184 K C 1.878 178.507 176.600 0.049 0.000 1.049 184 K CA 1.819 58.110 56.287 0.007 0.000 0.933 184 K CB -0.116 32.366 32.500 -0.029 0.000 0.717 184 K HN 0.515 nan 8.250 nan 0.000 0.442 185 D N 0.283 120.719 120.400 0.060 0.000 2.092 185 D HA -0.200 4.440 4.640 0.001 0.000 0.193 185 D C 1.742 178.133 176.300 0.152 0.000 0.994 185 D CA 1.214 55.271 54.000 0.096 0.000 0.828 185 D CB -0.412 40.451 40.800 0.105 0.000 0.963 185 D HN 0.228 nan 8.370 nan 0.000 0.450 186 Y N 1.574 121.916 120.300 0.070 0.000 2.242 186 Y HA -0.175 4.375 4.550 0.001 0.000 0.291 186 Y C 1.636 177.566 175.900 0.050 0.000 1.137 186 Y CA 1.502 59.660 58.100 0.096 0.000 1.181 186 Y CB -0.093 38.463 38.460 0.161 0.000 0.989 186 Y HN -0.172 nan 8.280 nan 0.000 0.527 187 D N 0.617 121.108 120.400 0.150 0.000 2.104 187 D HA -0.244 4.396 4.640 0.001 0.000 0.194 187 D C 2.333 178.622 176.300 -0.019 0.000 0.994 187 D CA 1.555 55.574 54.000 0.031 0.000 0.830 187 D CB -0.561 40.276 40.800 0.061 0.000 0.959 187 D HN 0.446 nan 8.370 nan 0.000 0.452 188 L N 0.616 121.854 121.223 0.025 0.000 2.017 188 L HA -0.185 4.156 4.340 0.001 0.000 0.208 188 L C 2.185 179.114 176.870 0.099 0.000 1.073 188 L CA 1.381 56.266 54.840 0.076 0.000 0.745 188 L CB -0.461 41.629 42.059 0.051 0.000 0.894 188 L HN 0.084 nan 8.230 nan 0.000 0.432 189 T N 0.862 115.426 114.554 0.016 0.000 2.665 189 T HA -0.245 4.106 4.350 0.001 0.000 0.268 189 T C 1.742 176.424 174.700 -0.030 0.000 1.035 189 T CA 2.033 64.145 62.100 0.020 0.000 1.151 189 T CB -0.471 68.406 68.868 0.016 0.000 0.862 189 T HN 0.573 nan 8.240 nan 0.000 0.438 190 I N -0.372 120.026 120.570 -0.286 0.000 2.830 190 I HA -0.050 4.121 4.170 0.001 0.000 0.263 190 I C 2.184 178.336 176.117 0.059 0.000 1.230 190 I CA 1.192 62.285 61.300 -0.345 0.000 1.480 190 I CB -0.538 37.006 38.000 -0.760 0.000 1.095 190 I HN 0.196 nan 8.210 nan 0.000 0.455 191 Q N 1.104 120.970 119.800 0.111 0.000 2.163 191 Q HA -0.048 4.293 4.340 0.001 0.000 0.198 191 Q C 2.183 178.206 176.000 0.038 0.000 0.954 191 Q CA 1.709 57.647 55.803 0.226 0.000 0.851 191 Q CB -0.005 29.007 28.738 0.456 0.000 0.928 191 Q HN 0.497 nan 8.270 nan 0.000 0.459 192 T N 0.812 115.418 114.554 0.087 0.000 2.720 192 T HA -0.133 4.217 4.350 0.001 0.000 0.268 192 T C 2.016 176.645 174.700 -0.118 0.000 1.037 192 T CA 1.282 63.335 62.100 -0.079 0.000 1.144 192 T CB -0.221 68.711 68.868 0.107 0.000 0.864 192 T HN 0.043 nan 8.240 nan 0.000 0.444 193 V N 1.560 121.486 119.914 0.020 0.000 2.332 193 V HA -0.158 3.963 4.120 0.001 0.000 0.248 193 V C 2.473 178.466 176.094 -0.169 0.000 1.055 193 V CA 1.549 63.863 62.300 0.022 0.000 1.038 193 V CB -0.727 31.261 31.823 0.274 0.000 0.651 193 V HN 0.451 nan 8.190 nan 0.000 0.450 194 L N -0.283 120.839 121.223 -0.167 0.000 2.017 194 L HA -0.162 4.179 4.340 0.001 0.000 0.208 194 L C 2.705 179.335 176.870 -0.400 0.000 1.073 194 L CA 1.690 56.350 54.840 -0.300 0.000 0.745 194 L CB -0.754 41.231 42.059 -0.123 0.000 0.894 194 L HN 0.262 nan 8.230 nan 0.000 0.432 195 K N 0.553 120.690 120.400 -0.439 0.000 2.026 195 K HA -0.175 4.145 4.320 0.001 0.000 0.208 195 K C 1.819 178.184 176.600 -0.391 0.000 1.048 195 K CA 1.597 57.581 56.287 -0.505 0.000 0.929 195 K CB -0.189 31.838 32.500 -0.788 0.000 0.713 195 K HN 0.317 nan 8.250 nan 0.000 0.439 196 N N 0.901 119.392 118.700 -0.349 0.000 2.106 196 N HA -0.110 4.631 4.740 0.001 0.000 0.188 196 N C 1.794 177.105 175.510 -0.330 0.000 1.029 196 N CA 1.465 54.351 53.050 -0.273 0.000 0.848 196 N CB -0.509 37.863 38.487 -0.191 0.000 1.007 196 N HN 0.264 nan 8.380 nan 0.000 0.423 197 A N 1.025 123.559 122.820 -0.478 0.000 1.978 197 A HA -0.096 4.225 4.320 0.001 0.000 0.220 197 A C 2.217 179.383 177.584 -0.698 0.000 1.170 197 A CA 0.989 52.590 52.037 -0.725 0.000 0.636 197 A CB -0.610 17.571 19.000 -1.365 0.000 0.810 197 A HN 0.246 nan 8.150 nan 0.000 0.448 198 L N -0.518 120.373 121.223 -0.553 0.000 2.072 198 L HA -0.058 4.282 4.340 0.001 0.000 0.205 198 L C 2.405 179.173 176.870 -0.170 0.000 1.079 198 L CA 2.711 57.416 54.840 -0.224 0.000 0.752 198 L CB -1.009 40.941 42.059 -0.182 0.000 0.906 198 L HN 0.330 nan 8.230 nan 0.000 0.436 199 T N 0.070 114.505 114.554 -0.198 0.000 2.708 199 T HA -0.170 4.181 4.350 0.001 0.000 0.266 199 T C 1.986 176.607 174.700 -0.132 0.000 1.037 199 T CA 2.117 64.139 62.100 -0.130 0.000 1.146 199 T CB -0.342 68.448 68.868 -0.129 0.000 0.865 199 T HN 0.311 nan 8.240 nan 0.000 0.435 200 I N 1.010 121.460 120.570 -0.200 0.000 2.179 200 I HA -0.188 3.983 4.170 0.001 0.000 0.242 200 I C 2.701 178.672 176.117 -0.244 0.000 1.088 200 I CA 1.033 62.198 61.300 -0.225 0.000 1.357 200 I CB -0.320 37.488 38.000 -0.321 0.000 1.051 200 I HN 0.189 nan 8.210 nan 0.000 0.409 201 S N 0.539 116.070 115.700 -0.282 0.000 2.368 201 S HA -0.063 4.408 4.470 0.001 0.000 0.225 201 S C 1.191 175.763 174.600 -0.047 0.000 1.030 201 S CA 0.620 58.720 58.200 -0.168 0.000 0.999 201 S CB -0.157 63.032 63.200 -0.018 0.000 0.844 201 S HN 0.117 nan 8.310 nan 0.000 0.459 205 R N 1.001 121.512 120.500 0.018 0.000 3.872 205 R HA -0.142 4.198 4.340 0.001 0.000 0.341 205 R C -0.596 175.727 176.300 0.038 0.000 1.172 205 R CA 0.510 56.624 56.100 0.024 0.000 0.901 205 R CB -1.749 28.558 30.300 0.012 0.000 1.422 205 R HN 0.153 nan 8.270 nan 0.000 0.523 206 N N 1.595 120.325 118.700 0.050 0.000 2.508 206 N HA 0.050 4.790 4.740 0.001 0.000 0.253 206 N C 1.167 176.736 175.510 0.098 0.000 1.145 206 N CA 0.032 53.124 53.050 0.071 0.000 0.973 206 N CB 0.414 38.958 38.487 0.096 0.000 1.305 206 N HN 0.383 nan 8.380 nan 0.000 0.506 207 L N 2.420 123.712 121.223 0.115 0.000 2.217 207 L HA -0.094 4.247 4.340 0.001 0.000 0.211 207 L C 2.243 179.240 176.870 0.211 0.000 1.107 207 L CA 0.788 55.768 54.840 0.233 0.000 0.783 207 L CB -0.196 41.978 42.059 0.192 0.000 0.919 207 L HN 0.433 nan 8.230 nan 0.000 0.442 208 K N 0.245 120.713 120.400 0.113 0.000 2.057 208 K HA -0.169 4.152 4.320 0.001 0.000 0.207 208 K C 2.134 178.747 176.600 0.022 0.000 1.049 208 K CA 1.116 57.441 56.287 0.064 0.000 0.931 208 K CB 0.172 32.690 32.500 0.029 0.000 0.714 208 K HN 0.153 nan 8.250 nan 0.000 0.440 209 E N 0.142 120.357 120.200 0.025 0.000 2.046 209 E HA -0.131 4.220 4.350 0.001 0.000 0.190 209 E C 2.053 178.639 176.600 -0.025 0.000 0.982 209 E CA 1.168 57.550 56.400 -0.031 0.000 0.800 209 E CB -0.426 29.344 29.700 0.117 0.000 0.756 209 E HN 0.394 nan 8.360 nan 0.000 0.449 210 A N 1.527 124.383 122.820 0.060 0.000 1.892 210 A HA -0.308 4.012 4.320 0.001 0.000 0.218 210 A C 2.212 179.693 177.584 -0.171 0.000 1.188 210 A CA 2.218 54.271 52.037 0.027 0.000 0.631 210 A CB -0.786 18.247 19.000 0.056 0.000 0.822 210 A HN 0.311 nan 8.150 nan 0.000 0.447 211 Q N -2.083 117.560 119.800 -0.261 0.000 2.135 211 Q HA -0.253 4.088 4.340 0.001 0.000 0.204 211 Q C 1.931 177.821 176.000 -0.182 0.000 0.981 211 Q CA 2.139 57.725 55.803 -0.361 0.000 0.856 211 Q CB -0.335 28.297 28.738 -0.176 0.000 0.902 211 Q HN 0.812 nan 8.270 nan 0.000 0.425 212 Y N -0.338 119.804 120.300 -0.262 0.000 2.145 212 Y HA -0.279 4.271 4.550 0.001 0.000 0.286 212 Y C 1.492 177.211 175.900 -0.301 0.000 1.145 212 Y CA 1.849 59.766 58.100 -0.305 0.000 1.148 212 Y CB -0.387 37.815 38.460 -0.431 0.000 0.981 212 Y HN 0.172 nan 8.280 nan 0.000 0.507 213 Y N 0.012 120.241 120.300 -0.117 0.000 2.242 213 Y HA -0.192 4.359 4.550 0.001 0.000 0.291 213 Y C 2.457 178.219 175.900 -0.230 0.000 1.137 213 Y CA 1.353 59.309 58.100 -0.240 0.000 1.181 213 Y CB -0.741 37.643 38.460 -0.126 0.000 0.989 213 Y HN 0.154 nan 8.280 nan 0.000 0.527 214 I N -0.015 120.516 120.570 -0.065 0.000 2.179 214 I HA -0.350 3.820 4.170 0.001 0.000 0.242 214 I C 1.828 177.925 176.117 -0.035 0.000 1.088 214 I CA 1.682 62.941 61.300 -0.068 0.000 1.357 214 I CB -0.520 37.378 38.000 -0.170 0.000 1.051 214 I HN 0.301 nan 8.210 nan 0.000 0.409 215 N N 0.068 118.693 118.700 -0.124 0.000 2.166 215 N HA -0.208 4.532 4.740 0.001 0.000 0.186 215 N C 1.876 177.329 175.510 -0.095 0.000 1.019 215 N CA 0.796 53.780 53.050 -0.109 0.000 0.856 215 N CB 0.031 38.427 38.487 -0.152 0.000 0.993 215 N HN 0.323 nan 8.380 nan 0.000 0.426 216 Q N 0.324 120.006 119.800 -0.197 0.000 2.084 216 Q HA -0.135 4.205 4.340 0.001 0.000 0.202 216 Q C 1.802 177.829 176.000 0.045 0.000 0.978 216 Q CA 1.120 56.839 55.803 -0.140 0.000 0.844 216 Q CB -0.546 27.974 28.738 -0.363 0.000 0.898 216 Q HN 0.415 nan 8.270 nan 0.000 0.426 217 F N 2.180 122.077 119.950 -0.088 0.000 2.171 217 F HA -0.162 4.365 4.527 0.001 0.000 0.300 217 F C 1.988 177.782 175.800 -0.010 0.000 1.090 217 F CA 1.217 59.193 58.000 -0.039 0.000 1.293 217 F CB 0.163 39.133 39.000 -0.050 0.000 1.013 217 F HN 0.021 nan 8.300 nan 0.000 0.486 218 E N -0.778 119.448 120.200 0.044 0.000 2.153 218 E HA -0.255 4.096 4.350 0.001 0.000 0.194 218 E C 2.038 178.604 176.600 -0.056 0.000 0.988 218 E CA 1.410 57.794 56.400 -0.028 0.000 0.811 218 E CB -0.759 28.958 29.700 0.029 0.000 0.746 218 E HN 0.572 nan 8.360 nan 0.000 0.466 219 H N 0.765 119.772 119.070 -0.104 0.000 2.357 219 H HA 0.030 4.587 4.556 0.001 0.000 0.301 219 H C 2.115 177.376 175.328 -0.112 0.000 1.082 219 H CA 1.266 57.263 56.048 -0.085 0.000 1.342 219 H CB -0.302 29.430 29.762 -0.050 0.000 1.389 219 H HN 0.034 nan 8.280 nan 0.000 0.511 220 L N 0.309 121.387 121.223 -0.242 0.000 2.043 220 L HA -0.235 4.106 4.340 0.001 0.000 0.212 220 L C 2.358 179.024 176.870 -0.340 0.000 1.075 220 L CA 1.768 56.423 54.840 -0.308 0.000 0.752 220 L CB -0.463 41.418 42.059 -0.296 0.000 0.891 220 L HN 0.311 nan 8.230 nan 0.000 0.432 221 K N -0.449 119.739 120.400 -0.354 0.000 2.360 221 K HA -0.145 4.175 4.320 0.001 0.000 0.201 221 K C 1.829 178.304 176.600 -0.209 0.000 1.046 221 K CA 1.713 57.837 56.287 -0.273 0.000 0.940 221 K CB -0.232 32.124 32.500 -0.240 0.000 0.748 221 K HN 0.501 nan 8.250 nan 0.000 0.465 222 T N -1.683 112.724 114.554 -0.244 0.000 3.107 222 T HA 0.203 4.553 4.350 0.001 0.000 0.249 222 T C 0.672 175.238 174.700 -0.223 0.000 1.096 222 T CA -0.271 61.709 62.100 -0.199 0.000 1.012 222 T CB -0.126 68.648 68.868 -0.157 0.000 0.977 222 T HN -0.063 nan 8.240 nan 0.000 0.527 223 I N 2.055 122.465 120.570 -0.267 0.000 2.428 223 I HA 0.336 4.506 4.170 0.001 0.000 0.289 223 I C 0.319 176.343 176.117 -0.155 0.000 1.019 223 I CA -1.088 60.080 61.300 -0.220 0.000 1.351 223 I CB 1.113 38.974 38.000 -0.231 0.000 1.412 223 I HN -0.004 nan 8.210 nan 0.000 0.513 224 K N 6.390 126.711 120.400 -0.130 0.000 2.416 224 K HA 0.038 4.358 4.320 0.001 0.000 0.283 224 K C 0.384 176.918 176.600 -0.111 0.000 1.037 224 K CA 0.474 56.697 56.287 -0.107 0.000 0.995 224 K CB 0.036 32.481 32.500 -0.092 0.000 0.938 224 K HN 0.631 nan 8.250 nan 0.000 0.475 225 N N 1.506 120.150 118.700 -0.093 0.000 2.909 225 N HA -0.272 4.469 4.740 0.001 0.000 0.242 225 N C -0.122 175.337 175.510 -0.085 0.000 0.975 225 N CA 0.977 53.977 53.050 -0.085 0.000 0.921 225 N CB -1.808 36.626 38.487 -0.087 0.000 1.112 225 N HN 0.683 nan 8.380 nan 0.000 0.581 226 I N 1.154 121.667 120.570 -0.096 0.000 2.696 226 I HA 0.050 4.220 4.170 0.001 0.000 0.284 226 I C 0.052 176.124 176.117 -0.074 0.000 1.129 226 I CA 0.176 61.425 61.300 -0.085 0.000 1.410 226 I CB 0.623 38.557 38.000 -0.110 0.000 1.399 226 I HN 0.026 nan 8.210 nan 0.000 0.579 227 S N 7.985 123.653 115.700 -0.054 0.000 2.461 227 S HA 0.487 4.958 4.470 0.001 0.000 0.322 227 S C -0.317 174.258 174.600 -0.041 0.000 1.063 227 S CA -0.608 57.563 58.200 -0.049 0.000 1.120 227 S CB 0.510 63.687 63.200 -0.038 0.000 0.968 227 S HN 0.291 nan 8.310 nan 0.000 0.467 228 I N 3.364 123.903 120.570 -0.052 0.000 2.396 228 I HA 0.242 4.413 4.170 0.001 0.000 0.292 228 I C 0.646 176.772 176.117 0.015 0.000 0.999 228 I CA -0.658 60.631 61.300 -0.018 0.000 1.310 228 I CB 0.646 38.601 38.000 -0.074 0.000 1.404 228 I HN 0.529 nan 8.210 nan 0.000 0.496 229 N N 4.243 122.994 118.700 0.085 0.000 2.431 229 N HA 0.061 4.801 4.740 0.001 0.000 0.265 229 N C 1.153 176.676 175.510 0.022 0.000 1.184 229 N CA 0.298 53.320 53.050 -0.047 0.000 0.943 229 N CB 1.522 39.804 38.487 -0.341 0.000 1.080 229 N HN 0.807 nan 8.380 nan 0.000 0.477 230 G N 3.392 112.108 108.800 -0.139 0.000 2.440 230 G HA2 -0.272 3.688 3.960 0.001 0.000 0.218 230 G HA3 -0.272 3.688 3.960 0.001 0.000 0.218 230 G C 0.884 175.738 174.900 -0.077 0.000 1.154 230 G CA 0.805 45.805 45.100 -0.167 0.000 0.767 230 G HN 0.655 nan 8.290 nan 0.000 0.552 231 Y N -0.291 120.049 120.300 0.066 0.000 2.224 231 Y HA -0.024 4.527 4.550 0.001 0.000 0.289 231 Y C 2.574 178.671 175.900 0.328 0.000 1.146 231 Y CA 0.623 58.840 58.100 0.194 0.000 1.182 231 Y CB -0.749 37.803 38.460 0.152 0.000 0.983 231 Y HN 0.324 nan 8.280 nan 0.000 0.524 232 Y N -0.423 120.017 120.300 0.234 0.000 2.163 232 Y HA -0.280 4.271 4.550 0.001 0.000 0.288 232 Y C 2.417 178.310 175.900 -0.012 0.000 1.136 232 Y CA 0.613 58.760 58.100 0.080 0.000 1.147 232 Y CB -0.175 38.335 38.460 0.083 0.000 0.987 232 Y HN 0.092 nan 8.280 nan 0.000 0.509 233 D N 0.602 121.203 120.400 0.335 0.000 2.149 233 D HA -0.176 4.464 4.640 0.001 0.000 0.198 233 D C 1.983 178.392 176.300 0.183 0.000 0.990 233 D CA 0.865 55.053 54.000 0.313 0.000 0.839 233 D CB -0.184 40.815 40.800 0.332 0.000 0.948 233 D HN 0.169 nan 8.370 nan 0.000 0.460 234 L N 0.934 122.281 121.223 0.206 0.000 2.044 234 L HA -0.035 4.306 4.340 0.001 0.000 0.205 234 L C 2.256 179.322 176.870 0.327 0.000 1.075 234 L CA 1.841 56.802 54.840 0.201 0.000 0.747 234 L CB -0.805 41.313 42.059 0.097 0.000 0.903 234 L HN 0.064 nan 8.230 nan 0.000 0.435 235 E N -0.510 119.927 120.200 0.394 0.000 2.047 235 E HA -0.216 4.135 4.350 0.001 0.000 0.191 235 E C 2.300 178.999 176.600 0.165 0.000 0.987 235 E CA 1.446 58.009 56.400 0.272 0.000 0.799 235 E CB -0.221 29.541 29.700 0.104 0.000 0.752 235 E HN 0.561 nan 8.360 nan 0.000 0.449 236 I N 1.471 122.024 120.570 -0.028 0.000 2.361 236 I HA -0.254 3.917 4.170 0.001 0.000 0.251 236 I C 2.477 178.564 176.117 -0.051 0.000 1.133 236 I CA 0.639 61.831 61.300 -0.180 0.000 1.413 236 I CB -0.321 37.312 38.000 -0.611 0.000 1.073 236 I HN 0.261 nan 8.210 nan 0.000 0.424 237 N N 0.344 119.071 118.700 0.046 0.000 2.216 237 N HA -0.227 4.513 4.740 0.001 0.000 0.183 237 N C 1.970 177.534 175.510 0.090 0.000 1.017 237 N CA 1.190 54.286 53.050 0.077 0.000 0.861 237 N CB -0.017 38.534 38.487 0.106 0.000 0.986 237 N HN 0.431 nan 8.380 nan 0.000 0.428 238 Y N 1.486 121.809 120.300 0.038 0.000 2.224 238 Y HA -0.071 4.480 4.550 0.001 0.000 0.289 238 Y C 2.141 178.042 175.900 0.001 0.000 1.146 238 Y CA 1.256 59.374 58.100 0.030 0.000 1.182 238 Y CB -0.470 38.029 38.460 0.065 0.000 0.983 238 Y HN -0.032 nan 8.280 nan 0.000 0.524 239 L N 0.581 121.703 121.223 -0.167 0.000 2.093 239 L HA -0.185 4.156 4.340 0.001 0.000 0.208 239 L C 2.711 179.491 176.870 -0.150 0.000 1.085 239 L CA 1.594 56.283 54.840 -0.253 0.000 0.755 239 L CB -0.551 41.463 42.059 -0.074 0.000 0.904 239 L HN 0.180 nan 8.230 nan 0.000 0.435 240 K N -0.370 119.986 120.400 -0.073 0.000 2.097 240 K HA -0.209 4.111 4.320 0.001 0.000 0.206 240 K C 2.222 178.851 176.600 0.050 0.000 1.049 240 K CA 1.220 57.510 56.287 0.005 0.000 0.933 240 K CB 0.132 32.639 32.500 0.011 0.000 0.717 240 K HN 0.280 nan 8.250 nan 0.000 0.442 241 Q N 0.515 120.283 119.800 -0.054 0.000 2.046 241 Q HA -0.129 4.211 4.340 0.001 0.000 0.200 241 Q C 2.135 178.085 176.000 -0.083 0.000 0.975 241 Q CA 0.956 56.721 55.803 -0.063 0.000 0.836 241 Q CB -0.231 28.440 28.738 -0.112 0.000 0.896 241 Q HN 0.352 nan 8.270 nan 0.000 0.428 242 I N 0.310 120.738 120.570 -0.237 0.000 2.335 242 I HA -0.268 3.902 4.170 0.001 0.000 0.251 242 I C 2.278 178.406 176.117 0.019 0.000 1.129 242 I CA 1.134 62.337 61.300 -0.161 0.000 1.402 242 I CB -1.172 36.638 38.000 -0.317 0.000 1.069 242 I HN 0.199 nan 8.210 nan 0.000 0.424 243 Y N 2.110 122.359 120.300 -0.085 0.000 2.224 243 Y HA -0.260 4.290 4.550 0.001 0.000 0.289 243 Y C 2.638 178.527 175.900 -0.019 0.000 1.146 243 Y CA 1.815 59.888 58.100 -0.044 0.000 1.182 243 Y CB -0.297 38.135 38.460 -0.047 0.000 0.983 243 Y HN 0.241 nan 8.280 nan 0.000 0.524 244 Q N -1.296 118.458 119.800 -0.076 0.000 2.172 244 Q HA -0.114 4.226 4.340 0.001 0.000 0.200 244 Q C 2.027 177.971 176.000 -0.094 0.000 0.964 244 Q CA 1.362 57.088 55.803 -0.128 0.000 0.855 244 Q CB -0.354 28.400 28.738 0.026 0.000 0.918 244 Q HN 0.563 nan 8.270 nan 0.000 0.444 245 F N 1.247 121.107 119.950 -0.151 0.000 2.084 245 F HA -0.152 4.375 4.527 0.001 0.000 0.296 245 F C 1.656 177.358 175.800 -0.164 0.000 1.111 245 F CA 1.260 59.184 58.000 -0.125 0.000 1.224 245 F CB -0.240 38.718 39.000 -0.070 0.000 0.991 245 F HN -0.055 nan 8.300 nan 0.000 0.471 246 L N -0.428 120.632 121.223 -0.272 0.000 2.127 246 L HA -0.241 4.099 4.340 0.001 0.000 0.211 246 L C 2.305 178.947 176.870 -0.381 0.000 1.089 246 L CA 1.725 56.348 54.840 -0.361 0.000 0.757 246 L CB -1.196 40.758 42.059 -0.176 0.000 0.899 246 L HN 0.205 nan 8.230 nan 0.000 0.434 247 T N -0.698 113.613 114.554 -0.405 0.000 2.732 247 T HA -0.119 4.231 4.350 0.001 0.000 0.261 247 T C 0.927 175.464 174.700 -0.271 0.000 1.040 247 T CA 1.582 63.463 62.100 -0.365 0.000 1.145 247 T CB -0.113 68.475 68.868 -0.467 0.000 0.866 247 T HN 0.526 nan 8.240 nan 0.000 0.427 248 D N -0.356 119.891 120.400 -0.256 0.000 2.908 248 D HA 0.082 4.723 4.640 0.001 0.000 0.361 248 D C -0.649 175.526 176.300 -0.209 0.000 1.416 248 D CA -0.403 53.480 54.000 -0.194 0.000 0.796 248 D CB 0.186 40.913 40.800 -0.121 0.000 1.185 248 D HN -0.083 nan 8.370 nan 0.000 0.451 249 K N 1.645 121.814 120.400 -0.385 0.000 3.679 249 K HA -0.220 4.101 4.320 0.001 0.000 0.274 249 K C 0.006 176.557 176.600 -0.083 0.000 0.839 249 K CA 0.316 56.326 56.287 -0.462 0.000 0.663 249 K CB -1.665 30.605 32.500 -0.383 0.000 1.638 249 K HN 0.510 nan 8.250 nan 0.000 0.443 250 N N 2.015 120.741 118.700 0.044 0.000 2.411 250 N HA 0.037 4.777 4.740 0.001 0.000 0.259 250 N C 1.217 176.860 175.510 0.221 0.000 1.103 250 N CA -0.312 52.803 53.050 0.108 0.000 0.954 250 N CB 0.472 39.005 38.487 0.075 0.000 1.085 250 N HN 0.050 nan 8.380 nan 0.000 0.485 251 I N 2.505 123.167 120.570 0.153 0.000 2.286 251 I HA -0.218 3.952 4.170 0.001 0.000 0.248 251 I C 1.424 177.623 176.117 0.136 0.000 1.115 251 I CA 0.929 62.316 61.300 0.144 0.000 1.392 251 I CB -0.623 37.440 38.000 0.106 0.000 1.065 251 I HN 0.537 nan 8.210 nan 0.000 0.418 252 D N 1.056 121.519 120.400 0.105 0.000 2.087 252 D HA -0.138 4.503 4.640 0.001 0.000 0.192 252 D C 2.337 178.689 176.300 0.086 0.000 0.993 252 D CA 1.570 55.621 54.000 0.085 0.000 0.828 252 D CB -0.124 40.714 40.800 0.063 0.000 0.968 252 D HN 0.186 nan 8.370 nan 0.000 0.448 253 S N 0.052 115.805 115.700 0.089 0.000 2.380 253 S HA -0.239 4.232 4.470 0.001 0.000 0.229 253 S C 1.875 176.482 174.600 0.013 0.000 1.043 253 S CA 1.049 59.286 58.200 0.062 0.000 1.038 253 S CB -0.585 62.668 63.200 0.089 0.000 0.872 253 S HN 0.332 nan 8.310 nan 0.000 0.456 254 Y N 2.062 122.300 120.300 -0.104 0.000 2.097 254 Y HA -0.138 4.412 4.550 0.001 0.000 0.282 254 Y C 2.028 177.855 175.900 -0.122 0.000 1.152 254 Y CA 1.422 59.354 58.100 -0.280 0.000 1.136 254 Y CB -0.458 37.687 38.460 -0.526 0.000 0.975 254 Y HN 0.146 nan 8.280 nan 0.000 0.498 255 L N -0.075 121.244 121.223 0.160 0.000 2.079 255 L HA -0.285 4.055 4.340 0.001 0.000 0.210 255 L C 2.196 179.096 176.870 0.051 0.000 1.081 255 L CA 1.304 56.219 54.840 0.126 0.000 0.752 255 L CB -0.692 41.437 42.059 0.117 0.000 0.896 255 L HN 0.310 nan 8.230 nan 0.000 0.433 256 N N 0.408 119.127 118.700 0.031 0.000 2.058 256 N HA -0.162 4.578 4.740 0.001 0.000 0.191 256 N C 1.934 177.464 175.510 0.033 0.000 1.037 256 N CA 1.655 54.723 53.050 0.031 0.000 0.848 256 N CB -0.351 38.154 38.487 0.029 0.000 1.021 256 N HN 0.310 nan 8.380 nan 0.000 0.422 257 A N 1.100 123.905 122.820 -0.026 0.000 1.892 257 A HA -0.136 4.185 4.320 0.001 0.000 0.218 257 A C 2.571 180.225 177.584 0.116 0.000 1.188 257 A CA 1.732 53.793 52.037 0.040 0.000 0.631 257 A CB -1.013 17.843 19.000 -0.240 0.000 0.822 257 A HN 0.121 nan 8.150 nan 0.000 0.447 258 V N 0.849 120.743 119.914 -0.033 0.000 2.324 258 V HA -0.300 3.821 4.120 0.001 0.000 0.250 258 V C 2.459 178.600 176.094 0.078 0.000 1.060 258 V CA 2.459 64.773 62.300 0.023 0.000 1.042 258 V CB -1.144 30.706 31.823 0.045 0.000 0.650 258 V HN 0.779 nan 8.190 nan 0.000 0.450 259 N N 0.262 119.004 118.700 0.069 0.000 2.142 259 N HA -0.109 4.631 4.740 0.001 0.000 0.186 259 N C 1.605 177.150 175.510 0.059 0.000 1.023 259 N CA 1.611 54.697 53.050 0.060 0.000 0.852 259 N CB -0.257 38.258 38.487 0.047 0.000 0.998 259 N HN 0.491 nan 8.380 nan 0.000 0.424 260 I N 0.253 120.879 120.570 0.095 0.000 2.226 260 I HA -0.219 3.951 4.170 0.001 0.000 0.245 260 I C 1.909 178.119 176.117 0.155 0.000 1.100 260 I CA 0.832 62.194 61.300 0.104 0.000 1.374 260 I CB -0.246 37.875 38.000 0.201 0.000 1.057 260 I HN 0.190 nan 8.210 nan 0.000 0.413 261 I N 0.941 121.607 120.570 0.160 0.000 2.423 261 I HA -0.306 3.864 4.170 0.001 0.000 0.254 261 I C 2.205 178.399 176.117 0.128 0.000 1.151 261 I CA 1.413 62.811 61.300 0.162 0.000 1.421 261 I CB -0.485 37.562 38.000 0.078 0.000 1.079 261 I HN 0.351 nan 8.210 nan 0.000 0.431 262 N N 1.032 119.763 118.700 0.051 0.000 2.250 262 N HA -0.110 4.631 4.740 0.001 0.000 0.181 262 N C 1.773 177.213 175.510 -0.116 0.000 1.017 262 N CA 0.938 53.958 53.050 -0.049 0.000 0.866 262 N CB 0.092 38.587 38.487 0.015 0.000 0.985 262 N HN 0.071 nan 8.380 nan 0.000 0.429 263 I N 0.212 120.728 120.570 -0.091 0.000 2.226 263 I HA -0.217 3.954 4.170 0.001 0.000 0.245 263 I C 1.410 177.395 176.117 -0.220 0.000 1.100 263 I CA 1.025 62.224 61.300 -0.169 0.000 1.374 263 I CB -1.188 36.671 38.000 -0.235 0.000 1.057 263 I HN 0.117 nan 8.210 nan 0.000 0.413 264 F N 1.237 121.107 119.950 -0.134 0.000 2.202 264 F HA -0.207 4.320 4.527 0.001 0.000 0.301 264 F C 2.557 178.204 175.800 -0.255 0.000 1.082 264 F CA 1.521 59.433 58.000 -0.146 0.000 1.313 264 F CB -0.486 38.445 39.000 -0.115 0.000 1.024 264 F HN 0.075 nan 8.300 nan 0.000 0.495 265 K N 0.739 120.942 120.400 -0.329 0.000 2.007 265 K HA -0.115 4.205 4.320 0.001 0.000 0.206 265 K C 2.166 178.651 176.600 -0.192 0.000 1.047 265 K CA 1.274 57.282 56.287 -0.465 0.000 0.937 265 K CB -0.344 31.634 32.500 -0.870 0.000 0.718 265 K HN 0.175 nan 8.250 nan 0.000 0.438 266 I N 2.133 122.606 120.570 -0.161 0.000 2.113 266 I HA -0.323 3.848 4.170 0.001 0.000 0.242 266 I C 2.288 178.369 176.117 -0.060 0.000 1.064 266 I CA 1.678 62.925 61.300 -0.087 0.000 1.320 266 I CB -0.460 37.494 38.000 -0.078 0.000 1.028 266 I HN 0.341 nan 8.210 nan 0.000 0.406 267 I N -1.230 119.301 120.570 -0.065 0.000 3.444 267 I HA 0.229 4.399 4.170 0.001 0.000 0.287 267 I C 1.434 177.551 176.117 0.001 0.000 1.302 267 I CA 0.795 62.078 61.300 -0.027 0.000 1.368 267 I CB -0.449 37.535 38.000 -0.027 0.000 1.048 267 I HN 0.368 nan 8.210 nan 0.000 0.487 268 G N 1.448 110.242 108.800 -0.011 0.000 2.176 268 G HA2 -0.245 3.715 3.960 0.001 0.000 0.253 268 G HA3 -0.245 3.715 3.960 0.001 0.000 0.253 268 G C 0.213 175.114 174.900 0.001 0.000 0.979 268 G CA -0.109 44.991 45.100 -0.001 0.000 0.641 268 G HN 0.371 nan 8.290 nan 0.000 0.530 269 K N 0.930 121.347 120.400 0.029 0.000 2.121 269 K HA 0.264 4.585 4.320 0.001 0.000 0.235 269 K C 1.237 177.839 176.600 0.004 0.000 1.200 269 K CA -0.063 56.222 56.287 -0.002 0.000 1.115 269 K CB 0.942 33.488 32.500 0.076 0.000 1.474 269 K HN 0.426 nan 8.250 nan 0.000 0.295 270 E N 1.563 121.754 120.200 -0.016 0.000 2.110 270 E HA -0.178 4.172 4.350 0.001 0.000 0.193 270 E C 0.846 177.390 176.600 -0.093 0.000 0.988 270 E CA 1.438 57.835 56.400 -0.004 0.000 0.804 270 E CB 0.267 29.954 29.700 -0.021 0.000 0.745 270 E HN 0.362 nan 8.360 nan 0.000 0.458 271 D N -0.140 120.180 120.400 -0.133 0.000 2.092 271 D HA -0.172 4.468 4.640 0.001 0.000 0.193 271 D C 2.064 178.248 176.300 -0.193 0.000 0.994 271 D CA 1.264 55.159 54.000 -0.175 0.000 0.828 271 D CB -0.217 40.484 40.800 -0.165 0.000 0.963 271 D HN 0.305 nan 8.370 nan 0.000 0.450 272 I N 0.393 120.828 120.570 -0.226 0.000 2.315 272 I HA -0.238 3.933 4.170 0.001 0.000 0.248 272 I C 2.531 178.474 176.117 -0.290 0.000 1.117 272 I CA 0.871 61.951 61.300 -0.368 0.000 1.404 272 I CB -0.434 37.148 38.000 -0.697 0.000 1.071 272 I HN 0.156 nan 8.210 nan 0.000 0.419 273 H N 1.461 120.390 119.070 -0.236 0.000 2.290 273 H HA -0.244 4.312 4.556 0.001 0.000 0.298 273 H C 2.581 177.902 175.328 -0.010 0.000 1.087 273 H CA 1.874 57.855 56.048 -0.111 0.000 1.291 273 H CB 0.139 29.897 29.762 -0.007 0.000 1.369 273 H HN 0.162 nan 8.280 nan 0.000 0.492 274 R N 0.291 120.784 120.500 -0.012 0.000 2.094 274 R HA -0.171 4.170 4.340 0.001 0.000 0.239 274 R C 2.784 179.058 176.300 -0.043 0.000 1.137 274 R CA 1.744 57.828 56.100 -0.026 0.000 0.943 274 R CB -0.480 29.592 30.300 -0.380 0.000 0.850 274 R HN 0.205 nan 8.270 nan 0.000 0.433 275 S N 0.118 115.743 115.700 -0.125 0.000 2.377 275 S HA -0.170 4.300 4.470 0.001 0.000 0.224 275 S C 1.852 176.365 174.600 -0.145 0.000 1.042 275 S CA 1.598 59.718 58.200 -0.134 0.000 1.086 275 S CB -0.299 62.785 63.200 -0.194 0.000 0.995 275 S HN 0.312 nan 8.310 nan 0.000 0.428 276 L N 1.211 122.286 121.223 -0.247 0.000 2.201 276 L HA 0.077 4.417 4.340 0.001 0.000 0.212 276 L C 2.427 179.183 176.870 -0.191 0.000 1.105 276 L CA 0.978 55.620 54.840 -0.330 0.000 0.775 276 L CB -1.045 40.641 42.059 -0.620 0.000 0.913 276 L HN 0.235 nan 8.230 nan 0.000 0.440 277 V N -0.886 118.949 119.914 -0.133 0.000 2.346 277 V HA -0.208 3.913 4.120 0.001 0.000 0.244 277 V C 2.359 178.430 176.094 -0.040 0.000 1.037 277 V CA 1.277 63.529 62.300 -0.080 0.000 1.029 277 V CB -0.224 31.524 31.823 -0.125 0.000 0.663 277 V HN 0.449 nan 8.190 nan 0.000 0.454 278 E N -0.256 119.975 120.200 0.052 0.000 2.118 278 E HA -0.296 4.055 4.350 0.001 0.000 0.195 278 E C 2.148 178.700 176.600 -0.079 0.000 0.992 278 E CA 1.556 57.987 56.400 0.052 0.000 0.804 278 E CB -0.046 29.788 29.700 0.224 0.000 0.741 278 E HN 0.678 nan 8.360 nan 0.000 0.458 279 E N 0.732 120.913 120.200 -0.032 0.000 2.012 279 E HA -0.229 4.121 4.350 0.001 0.000 0.197 279 E C 2.119 178.726 176.600 0.012 0.000 1.007 279 E CA 0.997 57.396 56.400 -0.002 0.000 0.816 279 E CB -0.093 29.618 29.700 0.019 0.000 0.762 279 E HN 0.093 nan 8.360 nan 0.000 0.451 280 L N 0.799 122.040 121.223 0.030 0.000 2.127 280 L HA -0.169 4.171 4.340 0.001 0.000 0.211 280 L C 2.243 179.111 176.870 -0.004 0.000 1.089 280 L CA 2.006 56.867 54.840 0.035 0.000 0.757 280 L CB -0.667 41.408 42.059 0.027 0.000 0.899 280 L HN 0.197 nan 8.230 nan 0.000 0.434 281 T N -0.449 114.037 114.554 -0.114 0.000 2.684 281 T HA -0.200 4.151 4.350 0.001 0.000 0.267 281 T C 1.845 176.471 174.700 -0.124 0.000 1.036 281 T CA 1.887 63.857 62.100 -0.216 0.000 1.148 281 T CB -0.095 68.365 68.868 -0.680 0.000 0.863 281 T HN 0.397 nan 8.240 nan 0.000 0.436 282 K N 0.509 120.844 120.400 -0.107 0.000 1.980 282 K HA 0.064 4.384 4.320 0.001 0.000 0.208 282 K C 2.257 178.878 176.600 0.034 0.000 1.043 282 K CA 0.796 57.065 56.287 -0.029 0.000 0.938 282 K CB -0.355 32.136 32.500 -0.015 0.000 0.724 282 K HN 0.103 nan 8.250 nan 0.000 0.438 283 I N 2.072 122.672 120.570 0.050 0.000 2.236 283 I HA -0.305 3.866 4.170 0.001 0.000 0.249 283 I C 2.098 178.308 176.117 0.155 0.000 1.102 283 I CA 1.467 62.820 61.300 0.089 0.000 1.365 283 I CB -0.811 37.240 38.000 0.084 0.000 1.051 283 I HN 0.127 nan 8.210 nan 0.000 0.420 284 S N 0.562 116.368 115.700 0.176 0.000 2.355 284 S HA -0.127 4.344 4.470 0.001 0.000 0.222 284 S C 2.198 176.939 174.600 0.235 0.000 1.031 284 S CA 1.242 59.614 58.200 0.287 0.000 0.993 284 S CB -0.273 63.113 63.200 0.309 0.000 0.859 284 S HN 0.594 nan 8.310 nan 0.000 0.453 285 A N 2.204 125.106 122.820 0.137 0.000 1.865 285 A HA -0.176 4.145 4.320 0.001 0.000 0.217 285 A C 1.939 179.582 177.584 0.099 0.000 1.191 285 A CA 1.573 53.670 52.037 0.100 0.000 0.623 285 A CB -0.574 18.458 19.000 0.054 0.000 0.826 285 A HN 0.456 nan 8.150 nan 0.000 0.444 286 K N -0.347 120.103 120.400 0.085 0.000 2.442 286 K HA -0.116 4.205 4.320 0.001 0.000 0.199 286 K C 0.786 177.430 176.600 0.073 0.000 1.044 286 K CA 1.077 57.404 56.287 0.066 0.000 0.941 286 K CB -0.029 32.502 32.500 0.053 0.000 0.759 286 K HN 0.437 nan 8.250 nan 0.000 0.472 287 E N 0.483 120.754 120.200 0.119 0.000 2.476 287 E HA 0.023 4.373 4.350 0.001 0.000 0.196 287 E C -0.306 176.394 176.600 0.167 0.000 1.029 287 E CA 0.028 56.499 56.400 0.119 0.000 0.896 287 E CB 0.501 30.300 29.700 0.166 0.000 1.012 287 E HN 0.055 nan 8.360 nan 0.000 0.475 288 K N -0.101 120.391 120.400 0.154 0.000 3.096 288 K HA -0.212 4.109 4.320 0.001 0.000 0.266 288 K C -0.519 176.213 176.600 0.219 0.000 1.043 288 K CA 0.542 56.911 56.287 0.136 0.000 0.758 288 K CB -2.318 30.239 32.500 0.094 0.000 1.260 288 K HN 0.157 nan 8.250 nan 0.000 0.481 289 F N -0.108 119.875 119.950 0.055 0.000 2.547 289 F HA 0.250 4.778 4.527 0.001 0.000 0.316 289 F C 0.320 176.130 175.800 0.016 0.000 1.121 289 F CA -0.484 57.542 58.000 0.042 0.000 0.911 289 F CB 1.615 40.686 39.000 0.118 0.000 1.179 289 F HN -0.095 nan 8.300 nan 0.000 0.443 290 T N 6.536 120.919 114.554 -0.285 0.000 2.856 290 T HA 0.392 4.743 4.350 0.001 0.000 0.292 290 T C -2.423 172.222 174.700 -0.091 0.000 0.980 290 T CA -1.035 60.975 62.100 -0.150 0.000 1.091 290 T CB 1.161 69.913 68.868 -0.193 0.000 0.936 290 T HN 0.269 nan 8.240 nan 0.000 0.503 291 P HA 0.344 nan 4.420 nan 0.000 0.276 291 P C -2.409 174.940 177.300 0.082 0.000 1.261 291 P CA -1.642 61.559 63.100 0.168 0.000 0.800 291 P CB -0.381 31.416 31.700 0.163 0.000 1.066 292 P HA -0.016 nan 4.420 nan 0.000 0.270 292 P C 0.657 177.988 177.300 0.051 0.000 1.223 292 P CA -0.155 62.992 63.100 0.079 0.000 0.785 292 P CB 0.659 32.433 31.700 0.124 0.000 0.923 293 K N 2.122 122.534 120.400 0.021 0.000 2.160 293 K HA -0.218 4.102 4.320 0.001 0.000 0.206 293 K C 1.485 178.082 176.600 -0.005 0.000 1.047 293 K CA 1.846 58.133 56.287 0.000 0.000 0.930 293 K CB -0.946 31.546 32.500 -0.013 0.000 0.720 293 K HN 0.497 nan 8.250 nan 0.000 0.450 294 E N 1.089 121.301 120.200 0.021 0.000 2.107 294 E HA -0.110 4.240 4.350 0.001 0.000 0.191 294 E C 2.036 178.688 176.600 0.087 0.000 0.982 294 E CA 1.115 57.524 56.400 0.015 0.000 0.809 294 E CB 0.141 29.890 29.700 0.083 0.000 0.756 294 E HN 0.268 nan 8.360 nan 0.000 0.459 295 V N -0.672 119.328 119.914 0.143 0.000 2.427 295 V HA -0.154 3.967 4.120 0.001 0.000 0.248 295 V C 2.252 178.431 176.094 0.141 0.000 1.051 295 V CA 1.914 64.326 62.300 0.187 0.000 1.048 295 V CB -1.276 30.625 31.823 0.131 0.000 0.666 295 V HN 0.284 nan 8.190 nan 0.000 0.456 296 T N -2.432 112.171 114.554 0.082 0.000 3.160 296 T HA 0.030 4.380 4.350 0.001 0.000 0.257 296 T C 1.564 176.283 174.700 0.033 0.000 1.147 296 T CA 1.248 63.409 62.100 0.102 0.000 1.064 296 T CB -0.206 68.707 68.868 0.074 0.000 0.949 296 T HN 0.466 nan 8.240 nan 0.000 0.526 297 M N 1.434 120.983 119.600 -0.085 0.000 2.064 297 M HA 0.000 4.481 4.480 0.001 0.000 0.260 297 M C 1.515 177.599 176.300 -0.360 0.000 1.073 297 M CA 1.708 56.833 55.300 -0.292 0.000 1.124 297 M CB -0.546 31.726 32.600 -0.546 0.000 1.326 297 M HN 0.291 nan 8.290 nan 0.000 0.410 298 Y N -1.923 118.259 120.300 -0.196 0.000 2.457 298 Y HA -0.070 4.481 4.550 0.001 0.000 0.292 298 Y C 2.189 177.877 175.900 -0.352 0.000 1.125 298 Y CA 1.178 58.991 58.100 -0.478 0.000 1.254 298 Y CB -1.102 36.836 38.460 -0.870 0.000 1.012 298 Y HN 0.376 nan 8.280 nan 0.000 0.555 299 Y N 1.260 121.513 120.300 -0.079 0.000 2.163 299 Y HA -0.242 4.308 4.550 0.001 0.000 0.288 299 Y C 2.530 178.436 175.900 0.010 0.000 1.136 299 Y CA 1.872 59.971 58.100 -0.002 0.000 1.147 299 Y CB -0.082 38.386 38.460 0.013 0.000 0.987 299 Y HN 0.155 nan 8.280 nan 0.000 0.509 300 E N 0.002 120.180 120.200 -0.035 0.000 2.153 300 E HA -0.193 4.157 4.350 0.001 0.000 0.194 300 E C 1.387 177.919 176.600 -0.113 0.000 0.988 300 E CA 1.005 57.344 56.400 -0.102 0.000 0.811 300 E CB -0.035 29.647 29.700 -0.029 0.000 0.746 300 E HN 0.529 nan 8.360 nan 0.000 0.466 301 N N -0.429 118.218 118.700 -0.088 0.000 2.118 301 N HA -0.070 4.671 4.740 0.001 0.000 0.199 301 N C 0.402 175.943 175.510 0.051 0.000 1.050 301 N CA 0.406 53.434 53.050 -0.037 0.000 1.009 301 N CB -0.887 37.565 38.487 -0.059 0.000 1.219 301 N HN 0.103 nan 8.380 nan 0.000 0.519 302 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 302 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 302 Y CA 0.000 58.088 58.100 -0.020 0.000 1.940 302 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 302 Y HN 0.000 nan 8.280 nan 0.000 0.758