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 2f9r_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADNRRPIWNL AHMVNAVAQI PDFLDLGANA LEADVTFKGS VPTYTYHGTP DATA SEQUENCE cDFGRDcIRW EYFNVFLKTL REYTTPGNAK YRDGFILFVL DLKTGSLSND DATA SEQUENCE QVRPAGENVA KELLQNYWNN GNNGGRAYVV LSLPDIGHYE FVRGFKEVLK DATA SEQUENCE KEGHEDLLEK VGYDFSGPYL PSLPTLDATH EAYKKAGVDG HIWLSDGLTN DATA SEQUENCE FSPLGDMARL KEAIKSRDSA NGFINKIYYW SVDKVSTTKA ALDVGVDGIM DATA SEQUENCE TNYPNVLIGV LKESGYNDKY RLATYDDNPW ETFKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 D N 2.253 122.669 120.400 0.026 0.000 2.346 2 D HA 0.121 4.761 4.640 -0.001 0.000 0.260 2 D C 0.515 176.855 176.300 0.067 0.000 1.252 2 D CA 0.349 54.368 54.000 0.031 0.000 0.895 2 D CB 0.534 41.347 40.800 0.022 0.000 1.097 2 D HN 0.476 nan 8.370 nan 0.000 0.489 3 N N 3.258 122.000 118.700 0.070 0.000 2.322 3 N HA -0.033 4.707 4.740 -0.001 0.000 0.194 3 N C 0.117 175.756 175.510 0.215 0.000 1.126 3 N CA -0.194 52.935 53.050 0.132 0.000 0.845 3 N CB 0.247 38.775 38.487 0.067 0.000 0.976 3 N HN 0.243 nan 8.380 nan 0.000 0.475 4 R N 0.943 121.494 120.500 0.085 0.000 2.490 4 R HA 0.205 4.544 4.340 -0.001 0.000 0.278 4 R C 0.319 176.492 176.300 -0.211 0.000 1.069 4 R CA -0.680 55.395 56.100 -0.042 0.000 1.080 4 R CB 1.401 31.651 30.300 -0.084 0.000 1.030 4 R HN 0.094 nan 8.270 nan 0.000 0.491 5 R N 3.798 123.967 120.500 -0.551 0.000 2.449 5 R HA 0.072 4.412 4.340 -0.001 0.000 0.296 5 R C -2.105 173.939 176.300 -0.428 0.000 1.047 5 R CA -1.257 54.185 56.100 -1.096 0.000 1.018 5 R CB 0.443 30.243 30.300 -0.834 0.000 0.962 5 R HN 0.350 nan 8.270 nan 0.000 0.428 6 P HA 0.104 nan 4.420 nan 0.000 0.276 6 P C -0.720 176.460 177.300 -0.200 0.000 1.230 6 P CA -0.089 62.855 63.100 -0.260 0.000 0.776 6 P CB 0.835 32.375 31.700 -0.267 0.000 0.888 7 I N 3.046 123.463 120.570 -0.255 0.000 2.433 7 I HA 0.284 4.454 4.170 -0.001 0.000 0.292 7 I C 0.339 176.337 176.117 -0.198 0.000 1.001 7 I CA -1.070 60.181 61.300 -0.081 0.000 1.119 7 I CB 1.034 39.006 38.000 -0.047 0.000 1.289 7 I HN 0.315 nan 8.210 nan 0.000 0.438 8 W N 4.951 126.244 121.300 -0.011 0.000 2.358 8 W HA 0.168 4.828 4.660 -0.001 0.000 0.307 8 W C 0.480 177.057 176.519 0.096 0.000 1.203 8 W CA -0.404 56.991 57.345 0.082 0.000 1.279 8 W CB 1.103 30.676 29.460 0.189 0.000 1.264 8 W HN 0.467 nan 8.180 nan 0.000 0.474 9 N N 4.671 123.494 118.700 0.206 0.000 2.678 9 N HA 0.240 4.979 4.740 -0.001 0.000 0.231 9 N C -1.276 174.373 175.510 0.232 0.000 1.038 9 N CA -0.188 52.970 53.050 0.179 0.000 0.932 9 N CB 0.142 38.690 38.487 0.101 0.000 1.176 9 N HN 0.264 nan 8.380 nan 0.000 0.511 10 L N 2.267 123.658 121.223 0.279 0.000 2.255 10 L HA 0.498 4.838 4.340 -0.001 0.000 0.289 10 L C 0.742 177.739 176.870 0.213 0.000 1.046 10 L CA -0.717 54.297 54.840 0.290 0.000 0.816 10 L CB 1.123 43.405 42.059 0.371 0.000 1.197 10 L HN 0.407 nan 8.230 nan 0.000 0.427 11 A N 3.372 126.261 122.820 0.115 0.000 2.491 11 A HA 0.070 4.390 4.320 -0.001 0.000 0.261 11 A C 0.000 177.509 177.584 -0.126 0.000 1.101 11 A CA -0.111 51.887 52.037 -0.065 0.000 0.772 11 A CB -0.305 18.543 19.000 -0.252 0.000 1.043 11 A HN 0.797 nan 8.150 nan 0.000 0.501 12 H N 3.122 122.054 119.070 -0.229 0.000 2.610 12 H HA 0.269 4.824 4.556 -0.001 0.000 0.336 12 H C 0.484 175.629 175.328 -0.306 0.000 1.087 12 H CA 0.035 55.996 56.048 -0.146 0.000 1.405 12 H CB 0.308 30.026 29.762 -0.073 0.000 1.460 12 H HN 0.846 nan 8.280 nan 0.000 0.538 13 M N 4.368 123.608 119.600 -0.601 0.000 2.350 13 M HA -0.202 4.278 4.480 -0.001 0.000 0.190 13 M C -1.608 174.427 176.300 -0.442 0.000 0.710 13 M CA 0.181 55.116 55.300 -0.607 0.000 0.495 13 M CB -0.765 31.244 32.600 -0.984 0.000 1.136 13 M HN 0.259 nan 8.290 nan 0.000 0.901 14 V N 3.109 122.816 119.914 -0.345 0.000 2.270 14 V HA 0.227 4.347 4.120 -0.001 0.000 0.263 14 V C 0.772 176.834 176.094 -0.054 0.000 1.066 14 V CA -0.318 61.831 62.300 -0.251 0.000 0.857 14 V CB 0.957 32.602 31.823 -0.296 0.000 1.099 14 V HN 0.585 nan 8.190 nan 0.000 0.476 15 N N 2.468 121.134 118.700 -0.057 0.000 2.227 15 N HA 0.240 4.980 4.740 -0.001 0.000 0.196 15 N C 0.610 176.157 175.510 0.062 0.000 1.142 15 N CA 0.257 53.232 53.050 -0.125 0.000 0.887 15 N CB 1.299 39.739 38.487 -0.079 0.000 1.022 15 N HN 0.646 nan 8.380 nan 0.000 0.500 16 A N 0.624 123.526 122.820 0.136 0.000 2.305 16 A HA 0.438 4.757 4.320 -0.001 0.000 0.322 16 A C 1.544 179.230 177.584 0.170 0.000 1.187 16 A CA -0.625 51.470 52.037 0.097 0.000 0.825 16 A CB 0.853 19.840 19.000 -0.021 0.000 1.164 16 A HN -0.023 nan 8.150 nan 0.000 0.498 17 V N 0.255 120.229 119.914 0.101 0.000 2.490 17 V HA -0.164 3.955 4.120 -0.001 0.000 0.250 17 V C 2.188 178.260 176.094 -0.037 0.000 1.061 17 V CA 2.407 64.694 62.300 -0.022 0.000 1.064 17 V CB -1.537 30.255 31.823 -0.052 0.000 0.670 17 V HN 1.047 nan 8.190 nan 0.000 0.461 18 A N -0.208 122.602 122.820 -0.017 0.000 2.019 18 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 18 A C 2.218 179.798 177.584 -0.006 0.000 1.164 18 A CA 1.840 53.870 52.037 -0.013 0.000 0.644 18 A CB -0.543 18.443 19.000 -0.023 0.000 0.805 18 A HN 0.699 nan 8.150 nan 0.000 0.449 19 Q N -0.648 119.174 119.800 0.036 0.000 2.245 19 Q HA 0.007 4.346 4.340 -0.001 0.000 0.201 19 Q C 1.815 177.888 176.000 0.121 0.000 0.955 19 Q CA 0.839 56.720 55.803 0.131 0.000 0.870 19 Q CB -0.253 28.649 28.738 0.273 0.000 0.945 19 Q HN 0.746 nan 8.270 nan 0.000 0.461 20 I N 1.821 122.347 120.570 -0.073 0.000 2.068 20 I HA -0.278 3.892 4.170 -0.001 0.000 0.238 20 I C -0.664 175.251 176.117 -0.337 0.000 1.046 20 I CA 1.437 62.544 61.300 -0.321 0.000 1.306 20 I CB -1.392 36.184 38.000 -0.707 0.000 1.023 20 I HN 0.189 nan 8.210 nan 0.000 0.399 21 P HA -0.131 nan 4.420 nan 0.000 0.221 21 P C 0.765 178.014 177.300 -0.085 0.000 1.150 21 P CA 1.561 64.575 63.100 -0.144 0.000 0.800 21 P CB -0.105 31.620 31.700 0.042 0.000 0.787 22 D N -0.533 119.813 120.400 -0.089 0.000 2.097 22 D HA -0.108 4.531 4.640 -0.001 0.000 0.195 22 D C 1.833 178.007 176.300 -0.210 0.000 0.989 22 D CA 1.072 54.978 54.000 -0.156 0.000 0.827 22 D CB -0.934 39.732 40.800 -0.223 0.000 0.966 22 D HN 0.157 nan 8.370 nan 0.000 0.456 23 F N 0.520 120.401 119.950 -0.115 0.000 2.206 23 F HA 0.031 4.558 4.527 -0.001 0.000 0.298 23 F C 2.341 178.072 175.800 -0.115 0.000 1.090 23 F CA 0.481 58.419 58.000 -0.103 0.000 1.323 23 F CB -0.270 38.659 39.000 -0.118 0.000 1.028 23 F HN -0.080 nan 8.300 nan 0.000 0.492 24 L N -0.487 120.727 121.223 -0.015 0.000 2.056 24 L HA -0.213 4.127 4.340 -0.001 0.000 0.207 24 L C 1.963 178.819 176.870 -0.023 0.000 1.078 24 L CA 1.157 55.957 54.840 -0.067 0.000 0.749 24 L CB -0.641 41.327 42.059 -0.152 0.000 0.901 24 L HN 0.033 nan 8.230 nan 0.000 0.433 25 D N 0.233 120.612 120.400 -0.035 0.000 2.178 25 D HA -0.149 4.490 4.640 -0.001 0.000 0.201 25 D C 2.305 178.589 176.300 -0.026 0.000 0.980 25 D CA 1.106 55.089 54.000 -0.029 0.000 0.842 25 D CB -0.117 40.658 40.800 -0.042 0.000 0.948 25 D HN 0.268 nan 8.370 nan 0.000 0.472 26 L N -0.892 120.310 121.223 -0.035 0.000 2.362 26 L HA 0.048 4.387 4.340 -0.001 0.000 0.219 26 L C 1.651 178.539 176.870 0.029 0.000 1.134 26 L CA 0.958 55.791 54.840 -0.011 0.000 0.807 26 L CB -0.029 42.014 42.059 -0.027 0.000 0.927 26 L HN 0.231 nan 8.230 nan 0.000 0.447 27 G N -1.251 107.569 108.800 0.034 0.000 2.227 27 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.168 27 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.168 27 G C 0.334 175.266 174.900 0.053 0.000 1.006 27 G CA -0.251 44.871 45.100 0.037 0.000 0.684 27 G HN 0.387 nan 8.290 nan 0.000 0.489 28 A N 0.833 123.699 122.820 0.077 0.000 2.511 28 A HA 0.489 4.808 4.320 -0.001 0.000 0.242 28 A C 1.272 178.906 177.584 0.083 0.000 1.069 28 A CA 0.998 53.092 52.037 0.095 0.000 0.763 28 A CB 0.176 19.241 19.000 0.109 0.000 1.001 28 A HN 1.006 nan 8.150 nan 0.000 0.498 29 N N 0.780 119.553 118.700 0.122 0.000 2.236 29 N HA 0.391 5.131 4.740 -0.001 0.000 0.196 29 N C -0.123 175.617 175.510 0.384 0.000 1.114 29 N CA 0.655 53.813 53.050 0.180 0.000 0.859 29 N CB 0.253 38.764 38.487 0.041 0.000 0.982 29 N HN 0.830 nan 8.380 nan 0.000 0.493 30 A N 0.399 123.425 122.820 0.343 0.000 2.606 30 A HA 0.721 5.040 4.320 -0.001 0.000 0.293 30 A C -1.456 176.299 177.584 0.285 0.000 1.082 30 A CA -0.893 51.433 52.037 0.482 0.000 0.685 30 A CB 1.254 20.576 19.000 0.538 0.000 1.284 30 A HN 0.239 nan 8.150 nan 0.000 0.408 31 L N -1.622 119.817 121.223 0.359 0.000 2.409 31 L HA 0.851 5.190 4.340 -0.001 0.000 0.255 31 L C -0.996 176.048 176.870 0.290 0.000 1.027 31 L CA -0.571 54.381 54.840 0.187 0.000 0.834 31 L CB 2.009 44.045 42.059 -0.039 0.000 1.426 31 L HN 0.888 nan 8.230 nan 0.000 0.411 32 E N 1.317 121.635 120.200 0.197 0.000 2.210 32 E HA 0.738 5.087 4.350 -0.001 0.000 0.266 32 E C -1.711 174.969 176.600 0.134 0.000 0.883 32 E CA -0.541 56.010 56.400 0.252 0.000 0.761 32 E CB 2.369 32.280 29.700 0.351 0.000 1.156 32 E HN 0.910 nan 8.360 nan 0.000 0.412 33 A N 4.303 127.211 122.820 0.147 0.000 2.386 33 A HA 0.447 4.767 4.320 -0.001 0.000 0.311 33 A C -0.959 176.634 177.584 0.015 0.000 1.068 33 A CA -0.827 51.188 52.037 -0.036 0.000 0.743 33 A CB 1.105 19.958 19.000 -0.244 0.000 1.258 33 A HN 0.629 nan 8.150 nan 0.000 0.429 34 D N 2.091 122.466 120.400 -0.042 0.000 2.317 34 D HA 0.348 4.987 4.640 -0.001 0.000 0.234 34 D C -0.606 175.687 176.300 -0.012 0.000 1.112 34 D CA 0.096 54.096 54.000 0.001 0.000 0.840 34 D CB 1.753 42.537 40.800 -0.026 0.000 1.078 34 D HN 0.148 nan 8.370 nan 0.000 0.486 35 V N 3.128 123.044 119.914 0.002 0.000 2.364 35 V HA 0.177 4.296 4.120 -0.001 0.000 0.272 35 V C 1.009 177.070 176.094 -0.055 0.000 1.036 35 V CA -0.490 61.733 62.300 -0.129 0.000 0.880 35 V CB 1.110 32.766 31.823 -0.280 0.000 0.991 35 V HN 0.592 nan 8.190 nan 0.000 0.460 36 T N 2.271 116.789 114.554 -0.060 0.000 2.902 36 T HA 0.727 5.076 4.350 -0.001 0.000 0.280 36 T C -0.719 173.880 174.700 -0.169 0.000 0.992 36 T CA -0.352 61.797 62.100 0.081 0.000 1.015 36 T CB 1.141 70.147 68.868 0.231 0.000 1.044 36 T HN 0.203 nan 8.240 nan 0.000 0.520 37 F N 0.030 119.982 119.950 0.004 0.000 2.577 37 F HA 0.566 5.092 4.527 -0.002 0.000 0.318 37 F C 0.263 176.061 175.800 -0.003 0.000 1.065 37 F CA -1.250 56.740 58.000 -0.016 0.000 0.929 37 F CB 2.393 41.391 39.000 -0.004 0.000 1.237 37 F HN 0.263 nan 8.300 nan 0.000 0.468 38 K N 2.202 122.683 120.400 0.135 0.000 2.521 38 K HA 0.489 4.808 4.320 -0.001 0.000 0.248 38 K C 0.437 177.101 176.600 0.107 0.000 0.978 38 K CA -0.030 56.308 56.287 0.085 0.000 0.947 38 K CB 0.994 33.500 32.500 0.009 0.000 1.165 38 K HN 0.848 nan 8.250 nan 0.000 0.445 39 G N 2.423 111.286 108.800 0.104 0.000 2.611 39 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.301 39 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.301 39 G C 0.724 175.717 174.900 0.155 0.000 1.233 39 G CA 0.733 45.883 45.100 0.083 0.000 0.993 39 G HN 0.569 nan 8.290 nan 0.000 0.553 40 S N -0.664 115.115 115.700 0.132 0.000 2.603 40 S HA 0.410 4.879 4.470 -0.001 0.000 0.220 40 S C 0.675 175.482 174.600 0.345 0.000 0.967 40 S CA 0.853 59.171 58.200 0.196 0.000 0.920 40 S CB 0.299 63.547 63.200 0.079 0.000 0.773 40 S HN 1.199 nan 8.310 nan 0.000 0.529 41 V N 4.905 124.968 119.914 0.249 0.000 2.348 41 V HA 0.372 4.491 4.120 -0.001 0.000 0.270 41 V C -2.326 173.679 176.094 -0.149 0.000 1.037 41 V CA -2.231 60.121 62.300 0.087 0.000 0.872 41 V CB 0.869 32.704 31.823 0.021 0.000 1.002 41 V HN 0.248 nan 8.190 nan 0.000 0.464 42 P HA 0.205 nan 4.420 nan 0.000 0.271 42 P C 0.152 177.154 177.300 -0.496 0.000 1.233 42 P CA 0.219 62.673 63.100 -1.077 0.000 0.764 42 P CB 1.440 32.491 31.700 -1.082 0.000 0.825 43 T N 2.047 116.312 114.554 -0.483 0.000 3.182 43 T HA 0.157 4.507 4.350 -0.001 0.000 0.244 43 T C 0.036 174.578 174.700 -0.263 0.000 0.981 43 T CA 0.871 62.763 62.100 -0.347 0.000 1.182 43 T CB -0.172 68.421 68.868 -0.460 0.000 1.043 43 T HN 0.297 nan 8.240 nan 0.000 0.424 44 Y N 1.566 121.876 120.300 0.017 0.000 2.562 44 Y HA 0.481 5.031 4.550 -0.001 0.000 0.343 44 Y C 0.301 176.244 175.900 0.071 0.000 1.025 44 Y CA -1.419 56.754 58.100 0.120 0.000 1.082 44 Y CB 1.308 39.804 38.460 0.061 0.000 1.264 44 Y HN -0.032 nan 8.280 nan 0.000 0.478 45 T N -0.231 114.502 114.554 0.298 0.000 2.728 45 T HA 0.499 4.848 4.350 -0.001 0.000 0.296 45 T C -1.312 173.515 174.700 0.212 0.000 0.940 45 T CA -0.457 61.666 62.100 0.039 0.000 1.013 45 T CB 0.140 68.707 68.868 -0.501 0.000 0.912 45 T HN 0.596 nan 8.240 nan 0.000 0.484 46 Y N 2.403 122.706 120.300 0.006 0.000 2.393 46 Y HA 0.263 4.812 4.550 -0.001 0.000 0.320 46 Y C -0.069 175.830 175.900 -0.002 0.000 1.241 46 Y CA -1.093 57.014 58.100 0.011 0.000 1.122 46 Y CB 0.787 39.211 38.460 -0.059 0.000 1.322 46 Y HN 0.755 nan 8.280 nan 0.000 0.441 47 H N 3.733 122.411 119.070 -0.653 0.000 2.379 47 H HA 0.427 4.983 4.556 -0.001 0.000 0.308 47 H C 0.796 175.613 175.328 -0.852 0.000 1.047 47 H CA 2.054 57.762 56.048 -0.566 0.000 1.371 47 H CB 0.635 30.158 29.762 -0.398 0.000 1.449 47 H HN 1.178 nan 8.280 nan 0.000 0.564 48 G N 0.374 108.553 108.800 -1.035 0.000 2.795 48 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.664 48 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.664 48 G C -0.314 174.521 174.900 -0.107 0.000 1.381 48 G CA 0.139 44.834 45.100 -0.675 0.000 0.853 48 G HN 0.558 nan 8.290 nan 0.000 0.545 49 T N 2.087 116.611 114.554 -0.050 0.000 2.910 49 T HA 0.646 4.995 4.350 -0.001 0.000 0.293 49 T C -0.946 173.756 174.700 0.004 0.000 1.015 49 T CA -0.165 61.937 62.100 0.003 0.000 1.094 49 T CB 0.523 69.396 68.868 0.008 0.000 0.968 49 T HN 0.736 nan 8.240 nan 0.000 0.521 50 P HA 0.546 nan 4.420 nan 0.000 0.278 50 P C -0.749 176.591 177.300 0.068 0.000 1.266 50 P CA -0.574 62.545 63.100 0.032 0.000 0.807 50 P CB 0.367 32.081 31.700 0.023 0.000 1.094 51 c N -2.072 116.523 118.600 -0.009 0.000 3.311 51 c HA 0.491 5.060 4.570 -0.001 0.000 0.366 51 c C -0.683 173.370 174.090 -0.062 0.000 1.694 51 c CA -0.850 55.402 56.329 -0.129 0.000 1.244 51 c CB 0.546 42.808 42.510 -0.413 0.000 2.038 51 c HN 0.457 nan 8.230 nan 0.000 0.436 52 D N 1.079 121.435 120.400 -0.073 0.000 2.525 52 D HA 0.227 4.866 4.640 -0.001 0.000 0.235 52 D C -0.300 176.043 176.300 0.072 0.000 1.137 52 D CA 0.486 54.507 54.000 0.036 0.000 0.868 52 D CB 0.101 40.940 40.800 0.064 0.000 1.180 52 D HN 0.540 nan 8.370 nan 0.000 0.465 53 F N 1.304 121.262 119.950 0.013 0.000 2.607 53 F HA 0.262 4.788 4.527 -0.001 0.000 0.374 53 F C 1.612 177.454 175.800 0.071 0.000 1.104 53 F CA 1.283 59.303 58.000 0.032 0.000 1.296 53 F CB 0.429 39.452 39.000 0.037 0.000 1.085 53 F HN 0.522 nan 8.300 nan 0.000 0.584 54 G N 3.855 112.262 108.800 -0.654 0.000 2.157 54 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.239 54 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.239 54 G C -0.085 174.740 174.900 -0.124 0.000 0.982 54 G CA -0.297 44.582 45.100 -0.369 0.000 0.650 54 G HN 0.663 nan 8.290 nan 0.000 0.527 55 R N 0.655 121.074 120.500 -0.135 0.000 2.621 55 R HA 0.434 4.773 4.340 -0.001 0.000 0.292 55 R C -1.087 175.152 176.300 -0.102 0.000 0.969 55 R CA -0.942 55.103 56.100 -0.091 0.000 0.887 55 R CB 1.158 31.394 30.300 -0.107 0.000 1.180 55 R HN 0.154 nan 8.270 nan 0.000 0.450 56 D N 0.998 121.356 120.400 -0.070 0.000 2.390 56 D HA 0.051 4.690 4.640 -0.001 0.000 0.249 56 D C 0.612 176.868 176.300 -0.073 0.000 1.144 56 D CA 0.071 54.039 54.000 -0.053 0.000 0.880 56 D CB 1.062 41.850 40.800 -0.020 0.000 1.182 56 D HN 0.470 nan 8.370 nan 0.000 0.451 57 c N 1.449 120.009 118.600 -0.066 0.000 2.799 57 c HA 0.127 4.697 4.570 -0.001 0.000 0.267 57 c C 1.882 175.919 174.090 -0.089 0.000 1.257 57 c CA -0.364 55.898 56.329 -0.112 0.000 1.702 57 c CB -0.887 41.575 42.510 -0.081 0.000 1.934 57 c HN 0.651 nan 8.230 nan 0.000 0.594 58 I N -2.693 117.896 120.570 0.032 0.000 3.936 58 I HA 0.338 4.508 4.170 -0.001 0.000 0.330 58 I C 0.256 176.582 176.117 0.348 0.000 1.509 58 I CA -0.258 61.175 61.300 0.221 0.000 1.126 58 I CB -0.234 37.915 38.000 0.249 0.000 1.115 58 I HN -0.087 nan 8.210 nan 0.000 0.424 59 R N 3.240 123.861 120.500 0.203 0.000 2.679 59 R HA 0.226 4.565 4.340 -0.001 0.000 0.268 59 R C -0.781 175.715 176.300 0.326 0.000 1.044 59 R CA 0.275 56.488 56.100 0.188 0.000 1.105 59 R CB 0.406 30.745 30.300 0.065 0.000 0.989 59 R HN 0.657 nan 8.270 nan 0.000 0.447 60 W N -0.035 121.286 121.300 0.036 0.000 2.989 60 W HA 0.564 5.224 4.660 -0.000 0.000 0.344 60 W C -1.294 175.222 176.519 -0.005 0.000 1.233 60 W CA -0.697 56.652 57.345 0.007 0.000 1.187 60 W CB 1.150 30.529 29.460 -0.135 0.000 1.443 60 W HN 0.481 nan 8.180 nan 0.000 0.573 61 E N 0.250 120.576 120.200 0.210 0.000 2.423 61 E HA 0.455 4.804 4.350 -0.001 0.000 0.280 61 E C -1.900 174.962 176.600 0.436 0.000 1.030 61 E CA -0.769 55.661 56.400 0.051 0.000 0.812 61 E CB 1.367 31.189 29.700 0.203 0.000 1.313 61 E HN 0.258 nan 8.360 nan 0.000 0.456 62 Y N 2.289 122.912 120.300 0.538 0.000 2.497 62 Y HA 0.104 4.654 4.550 -0.001 0.000 0.334 62 Y C 1.330 177.446 175.900 0.360 0.000 1.199 62 Y CA 0.162 58.524 58.100 0.436 0.000 1.425 62 Y CB 0.211 38.851 38.460 0.299 0.000 1.291 62 Y HN 0.642 nan 8.280 nan 0.000 0.562 63 F N 3.327 123.444 119.950 0.279 0.000 2.095 63 F HA -0.299 4.228 4.527 -0.001 0.000 0.298 63 F C 1.886 177.813 175.800 0.212 0.000 1.104 63 F CA 2.179 60.288 58.000 0.182 0.000 1.232 63 F CB -0.446 38.582 39.000 0.046 0.000 0.987 63 F HN 0.686 nan 8.300 nan 0.000 0.475 64 N N 0.532 119.291 118.700 0.098 0.000 2.104 64 N HA -0.176 4.563 4.740 -0.001 0.000 0.190 64 N C 1.709 177.222 175.510 0.005 0.000 1.024 64 N CA 2.086 55.105 53.050 -0.051 0.000 0.853 64 N CB -1.404 37.091 38.487 0.013 0.000 1.008 64 N HN 0.301 nan 8.380 nan 0.000 0.424 65 V N 0.065 120.061 119.914 0.137 0.000 2.427 65 V HA -0.134 3.985 4.120 -0.001 0.000 0.248 65 V C 2.032 178.184 176.094 0.097 0.000 1.051 65 V CA 1.347 63.723 62.300 0.128 0.000 1.048 65 V CB -0.856 31.093 31.823 0.211 0.000 0.666 65 V HN 0.167 nan 8.190 nan 0.000 0.456 66 F N 0.213 120.169 119.950 0.010 0.000 2.134 66 F HA -0.148 4.378 4.527 -0.001 0.000 0.299 66 F C 2.090 177.818 175.800 -0.120 0.000 1.097 66 F CA 1.610 59.593 58.000 -0.027 0.000 1.264 66 F CB -0.119 38.905 39.000 0.039 0.000 1.001 66 F HN 0.009 nan 8.300 nan 0.000 0.479 67 L N 0.263 121.436 121.223 -0.083 0.000 2.046 67 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 67 L C 2.663 179.495 176.870 -0.064 0.000 1.077 67 L CA 1.585 56.318 54.840 -0.179 0.000 0.747 67 L CB -0.910 40.953 42.059 -0.327 0.000 0.896 67 L HN 0.094 nan 8.230 nan 0.000 0.432 68 K N 0.273 120.633 120.400 -0.066 0.000 2.103 68 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 68 K C 1.861 178.436 176.600 -0.040 0.000 1.048 68 K CA 2.132 58.393 56.287 -0.044 0.000 0.930 68 K CB -0.284 32.197 32.500 -0.032 0.000 0.716 68 K HN 0.273 nan 8.250 nan 0.000 0.444 69 T N 2.301 116.808 114.554 -0.078 0.000 2.812 69 T HA -0.023 4.326 4.350 -0.001 0.000 0.264 69 T C 2.014 176.746 174.700 0.053 0.000 1.042 69 T CA 1.069 63.147 62.100 -0.038 0.000 1.140 69 T CB -0.098 68.697 68.868 -0.123 0.000 0.870 69 T HN 0.151 nan 8.240 nan 0.000 0.445 70 L N 0.807 121.954 121.223 -0.126 0.000 2.042 70 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 70 L C 2.896 179.914 176.870 0.248 0.000 1.076 70 L CA 1.531 56.372 54.840 0.002 0.000 0.749 70 L CB -0.587 41.228 42.059 -0.406 0.000 0.893 70 L HN 0.209 nan 8.230 nan 0.000 0.432 71 R N 0.590 121.197 120.500 0.179 0.000 2.083 71 R HA -0.220 4.119 4.340 -0.001 0.000 0.237 71 R C 2.101 178.393 176.300 -0.014 0.000 1.137 71 R CA 1.917 57.971 56.100 -0.076 0.000 0.951 71 R CB -0.147 30.021 30.300 -0.221 0.000 0.851 71 R HN 0.419 nan 8.270 nan 0.000 0.434 72 E N -0.664 119.542 120.200 0.010 0.000 2.058 72 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 72 E C 1.839 178.424 176.600 -0.026 0.000 0.997 72 E CA 1.653 58.020 56.400 -0.054 0.000 0.801 72 E CB -0.202 29.420 29.700 -0.131 0.000 0.746 72 E HN 0.458 nan 8.360 nan 0.000 0.450 73 Y N 0.249 120.616 120.300 0.111 0.000 2.497 73 Y HA -0.118 4.431 4.550 -0.001 0.000 0.292 73 Y C 2.219 178.277 175.900 0.264 0.000 1.137 73 Y CA 1.415 59.637 58.100 0.203 0.000 1.285 73 Y CB 0.206 38.845 38.460 0.298 0.000 0.991 73 Y HN 0.111 nan 8.280 nan 0.000 0.556 74 T N -4.794 109.953 114.554 0.321 0.000 3.145 74 T HA 0.193 4.542 4.350 -0.001 0.000 0.281 74 T C 0.216 175.041 174.700 0.208 0.000 1.003 74 T CA -0.261 62.001 62.100 0.271 0.000 0.901 74 T CB -0.191 68.731 68.868 0.090 0.000 1.112 74 T HN -0.132 nan 8.240 nan 0.000 0.535 75 T N 4.899 119.521 114.554 0.115 0.000 2.743 75 T HA 0.452 4.801 4.350 -0.001 0.000 0.292 75 T C -2.823 171.556 174.700 -0.535 0.000 0.972 75 T CA -1.368 60.639 62.100 -0.155 0.000 0.967 75 T CB 1.271 70.050 68.868 -0.148 0.000 0.926 75 T HN 0.057 nan 8.240 nan 0.000 0.459 76 P HA 0.165 nan 4.420 nan 0.000 0.262 76 P C 1.126 178.035 177.300 -0.652 0.000 1.182 76 P CA 1.060 63.323 63.100 -1.396 0.000 0.761 76 P CB 0.317 31.554 31.700 -0.772 0.000 0.795 77 G N 1.962 110.465 108.800 -0.496 0.000 2.217 77 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.246 77 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.246 77 G C 0.497 175.322 174.900 -0.124 0.000 0.990 77 G CA -0.316 44.660 45.100 -0.206 0.000 0.627 77 G HN 0.675 nan 8.290 nan 0.000 0.522 78 N N 1.150 119.774 118.700 -0.128 0.000 2.492 78 N HA 0.392 5.132 4.740 -0.001 0.000 0.260 78 N C 1.795 177.291 175.510 -0.023 0.000 1.215 78 N CA 0.733 53.743 53.050 -0.068 0.000 0.923 78 N CB 1.056 39.503 38.487 -0.067 0.000 1.092 78 N HN 0.542 nan 8.380 nan 0.000 0.448 79 A N 4.524 127.312 122.820 -0.054 0.000 1.958 79 A HA -0.184 4.135 4.320 -0.001 0.000 0.221 79 A C 1.754 179.293 177.584 -0.076 0.000 1.178 79 A CA 1.596 53.602 52.037 -0.053 0.000 0.642 79 A CB -0.186 18.775 19.000 -0.066 0.000 0.816 79 A HN 0.814 nan 8.150 nan 0.000 0.453 80 K N -1.895 118.405 120.400 -0.167 0.000 2.404 80 K HA 0.069 4.389 4.320 -0.001 0.000 0.194 80 K C -0.141 176.326 176.600 -0.221 0.000 1.023 80 K CA -0.377 55.692 56.287 -0.363 0.000 1.094 80 K CB 0.047 32.055 32.500 -0.819 0.000 0.841 80 K HN 0.516 nan 8.250 nan 0.000 0.523 81 Y N 3.031 123.241 120.300 -0.150 0.000 2.805 81 Y HA -0.137 4.412 4.550 -0.001 0.000 0.331 81 Y C -0.247 175.689 175.900 0.060 0.000 1.241 81 Y CA 0.025 58.106 58.100 -0.032 0.000 1.546 81 Y CB 0.335 38.771 38.460 -0.040 0.000 1.248 81 Y HN -0.138 nan 8.280 nan 0.000 0.559 82 R N 6.196 126.468 120.500 -0.379 0.000 2.320 82 R HA 0.095 4.434 4.340 -0.001 0.000 0.319 82 R C 0.583 176.477 176.300 -0.676 0.000 0.969 82 R CA -0.323 55.571 56.100 -0.343 0.000 0.857 82 R CB 0.806 31.169 30.300 0.104 0.000 1.160 82 R HN 0.864 nan 8.270 nan 0.000 0.491 83 D N 1.704 121.594 120.400 -0.850 0.000 2.310 83 D HA -0.095 4.544 4.640 -0.001 0.000 0.212 83 D C 1.199 177.431 176.300 -0.113 0.000 0.965 83 D CA 0.929 54.616 54.000 -0.522 0.000 0.879 83 D CB 0.072 40.754 40.800 -0.197 0.000 0.921 83 D HN 0.613 nan 8.370 nan 0.000 0.510 84 G N -0.702 108.070 108.800 -0.046 0.000 2.813 84 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.209 84 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.209 84 G C -0.054 174.965 174.900 0.199 0.000 1.150 84 G CA -0.358 44.781 45.100 0.064 0.000 0.785 84 G HN 0.237 nan 8.290 nan 0.000 0.535 85 F N 2.559 122.527 119.950 0.029 0.000 2.335 85 F HA 0.464 4.990 4.527 -0.001 0.000 0.365 85 F C 0.883 176.820 175.800 0.230 0.000 1.122 85 F CA -2.757 55.316 58.000 0.120 0.000 1.151 85 F CB 0.534 39.596 39.000 0.104 0.000 1.282 85 F HN 0.118 nan 8.300 nan 0.000 0.513 86 I N 3.871 124.678 120.570 0.395 0.000 4.327 86 I HA 0.443 4.612 4.170 -0.001 0.000 0.331 86 I C -1.097 175.256 176.117 0.393 0.000 1.348 86 I CA -0.026 61.505 61.300 0.385 0.000 1.152 86 I CB 0.736 38.997 38.000 0.435 0.000 1.151 86 I HN 0.410 nan 8.210 nan 0.000 0.410 87 L N 2.005 123.451 121.223 0.371 0.000 2.545 87 L HA 0.580 4.919 4.340 -0.001 0.000 0.258 87 L C -1.859 175.252 176.870 0.402 0.000 0.942 87 L CA -0.654 54.338 54.840 0.254 0.000 0.855 87 L CB 2.378 44.569 42.059 0.221 0.000 1.374 87 L HN 0.220 nan 8.230 nan 0.000 0.411 88 F N 2.419 122.443 119.950 0.123 0.000 2.588 88 F HA 0.869 5.396 4.527 -0.001 0.000 0.314 88 F C -1.339 174.488 175.800 0.046 0.000 1.069 88 F CA -1.202 56.908 58.000 0.183 0.000 0.931 88 F CB 1.516 40.681 39.000 0.274 0.000 1.260 88 F HN 0.058 nan 8.300 nan 0.000 0.465 89 V N 3.510 123.580 119.914 0.260 0.000 2.398 89 V HA 0.366 4.485 4.120 -0.001 0.000 0.286 89 V C -0.187 176.087 176.094 0.301 0.000 1.026 89 V CA -0.749 61.642 62.300 0.151 0.000 0.868 89 V CB 1.524 33.461 31.823 0.189 0.000 0.982 89 V HN 0.679 nan 8.190 nan 0.000 0.443 90 L N 4.088 125.464 121.223 0.255 0.000 2.259 90 L HA 0.418 4.757 4.340 -0.001 0.000 0.288 90 L C -0.013 176.993 176.870 0.227 0.000 1.051 90 L CA -0.390 54.619 54.840 0.282 0.000 0.824 90 L CB 0.931 43.184 42.059 0.322 0.000 1.206 90 L HN 0.560 nan 8.230 nan 0.000 0.429 91 D N 5.005 125.544 120.400 0.231 0.000 2.402 91 D HA 0.224 4.863 4.640 -0.001 0.000 0.235 91 D C -0.333 176.059 176.300 0.152 0.000 1.226 91 D CA -0.096 54.039 54.000 0.225 0.000 0.918 91 D CB 0.490 41.426 40.800 0.226 0.000 1.043 91 D HN 0.294 nan 8.370 nan 0.000 0.506 92 L N 4.558 125.855 121.223 0.124 0.000 2.315 92 L HA 0.208 4.548 4.340 -0.001 0.000 0.283 92 L C 1.016 177.941 176.870 0.093 0.000 1.089 92 L CA -0.412 54.518 54.840 0.150 0.000 0.833 92 L CB 0.667 42.703 42.059 -0.038 0.000 1.170 92 L HN -0.033 nan 8.230 nan 0.000 0.442 93 K N 2.645 123.170 120.400 0.209 0.000 2.307 93 K HA 0.116 4.435 4.320 -0.001 0.000 0.240 93 K C 1.119 177.730 176.600 0.018 0.000 1.214 93 K CA -0.041 56.307 56.287 0.103 0.000 1.149 93 K CB 0.032 32.600 32.500 0.113 0.000 1.668 93 K HN 0.624 nan 8.250 nan 0.000 0.314 94 T N -3.650 110.814 114.554 -0.150 0.000 3.107 94 T HA 0.019 4.369 4.350 -0.001 0.000 0.249 94 T C 1.832 176.525 174.700 -0.012 0.000 1.096 94 T CA 0.329 62.253 62.100 -0.295 0.000 1.012 94 T CB 0.281 68.958 68.868 -0.318 0.000 0.977 94 T HN 0.346 nan 8.240 nan 0.000 0.527 95 G N 1.634 110.448 108.800 0.024 0.000 2.485 95 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.221 95 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.221 95 G C 1.526 176.450 174.900 0.041 0.000 1.115 95 G CA 0.833 45.959 45.100 0.043 0.000 0.751 95 G HN 0.584 nan 8.290 nan 0.000 0.567 96 S N -0.038 115.669 115.700 0.011 0.000 2.575 96 S HA 0.313 4.783 4.470 -0.001 0.000 0.215 96 S C 0.744 175.334 174.600 -0.017 0.000 0.966 96 S CA -0.461 57.741 58.200 0.004 0.000 0.911 96 S CB 0.090 63.297 63.200 0.012 0.000 0.780 96 S HN 0.221 nan 8.310 nan 0.000 0.514 97 L N 2.982 124.171 121.223 -0.057 0.000 2.416 97 L HA 0.181 4.520 4.340 -0.001 0.000 0.272 97 L C 0.969 177.786 176.870 -0.088 0.000 1.161 97 L CA -0.545 54.224 54.840 -0.118 0.000 0.845 97 L CB 0.417 42.312 42.059 -0.272 0.000 1.119 97 L HN 0.227 nan 8.230 nan 0.000 0.464 98 S N 1.289 116.944 115.700 -0.074 0.000 2.608 98 S HA 0.072 4.541 4.470 -0.001 0.000 0.261 98 S C 0.813 175.355 174.600 -0.098 0.000 1.314 98 S CA -0.456 57.707 58.200 -0.061 0.000 0.992 98 S CB 0.576 63.750 63.200 -0.044 0.000 0.935 98 S HN 0.678 nan 8.310 nan 0.000 0.564 99 N N 0.864 119.519 118.700 -0.075 0.000 2.149 99 N HA -0.136 4.604 4.740 -0.001 0.000 0.188 99 N C 0.635 176.075 175.510 -0.115 0.000 1.019 99 N CA 1.457 54.449 53.050 -0.096 0.000 0.857 99 N CB -0.220 38.231 38.487 -0.059 0.000 0.997 99 N HN 0.625 nan 8.380 nan 0.000 0.426 100 D N 0.407 120.756 120.400 -0.084 0.000 2.371 100 D HA -0.077 4.562 4.640 -0.001 0.000 0.221 100 D C 1.194 177.444 176.300 -0.082 0.000 0.986 100 D CA 0.805 54.761 54.000 -0.074 0.000 0.899 100 D CB 0.041 40.812 40.800 -0.048 0.000 0.902 100 D HN 0.420 nan 8.370 nan 0.000 0.530 101 Q N -0.283 119.455 119.800 -0.104 0.000 2.384 101 Q HA 0.062 4.401 4.340 -0.001 0.000 0.207 101 Q C 2.034 177.951 176.000 -0.137 0.000 0.904 101 Q CA -0.077 55.669 55.803 -0.096 0.000 0.933 101 Q CB 0.915 29.604 28.738 -0.082 0.000 1.077 101 Q HN 0.071 nan 8.270 nan 0.000 0.522 102 V N 0.710 120.502 119.914 -0.204 0.000 2.270 102 V HA -0.276 3.844 4.120 -0.001 0.000 0.245 102 V C 2.264 178.275 176.094 -0.139 0.000 1.043 102 V CA 2.000 64.148 62.300 -0.253 0.000 1.014 102 V CB -0.438 31.136 31.823 -0.414 0.000 0.645 102 V HN 0.295 nan 8.190 nan 0.000 0.447 103 R N 0.377 120.793 120.500 -0.140 0.000 2.080 103 R HA -0.162 4.177 4.340 -0.001 0.000 0.236 103 R C -0.034 176.194 176.300 -0.121 0.000 1.137 103 R CA 2.229 58.259 56.100 -0.116 0.000 0.943 103 R CB -1.346 28.900 30.300 -0.090 0.000 0.846 103 R HN 0.428 nan 8.270 nan 0.000 0.431 104 P HA -0.097 nan 4.420 nan 0.000 0.216 104 P C 0.745 178.019 177.300 -0.043 0.000 1.150 104 P CA 1.863 64.932 63.100 -0.052 0.000 0.837 104 P CB -0.079 31.605 31.700 -0.027 0.000 0.786 105 A N 0.013 122.809 122.820 -0.039 0.000 1.883 105 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 105 A C 2.512 179.971 177.584 -0.208 0.000 1.186 105 A CA 2.258 54.334 52.037 0.065 0.000 0.624 105 A CB -1.938 17.088 19.000 0.044 0.000 0.822 105 A HN 0.284 nan 8.150 nan 0.000 0.444 106 G N -0.527 107.800 108.800 -0.788 0.000 2.421 106 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.216 106 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.216 106 G C 1.402 176.083 174.900 -0.365 0.000 1.171 106 G CA 0.992 45.257 45.100 -1.392 0.000 0.775 106 G HN 0.672 nan 8.290 nan 0.000 0.543 107 E N 0.669 120.756 120.200 -0.190 0.000 2.085 107 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 107 E C 2.430 179.020 176.600 -0.017 0.000 0.994 107 E CA 1.033 57.388 56.400 -0.075 0.000 0.801 107 E CB -0.083 29.589 29.700 -0.047 0.000 0.743 107 E HN 0.281 nan 8.360 nan 0.000 0.453 108 N N 0.341 119.054 118.700 0.022 0.000 2.142 108 N HA -0.100 4.639 4.740 -0.001 0.000 0.186 108 N C 1.931 177.553 175.510 0.186 0.000 1.023 108 N CA 0.740 53.850 53.050 0.100 0.000 0.852 108 N CB -0.276 38.288 38.487 0.127 0.000 0.998 108 N HN 0.000 nan 8.380 nan 0.000 0.424 109 V N 1.619 121.685 119.914 0.253 0.000 2.358 109 V HA -0.174 3.946 4.120 -0.001 0.000 0.246 109 V C 2.422 178.776 176.094 0.433 0.000 1.047 109 V CA 1.700 64.279 62.300 0.464 0.000 1.035 109 V CB -1.020 31.197 31.823 0.656 0.000 0.658 109 V HN 0.271 nan 8.190 nan 0.000 0.452 110 A N 0.122 123.075 122.820 0.222 0.000 1.892 110 A HA -0.307 4.012 4.320 -0.001 0.000 0.218 110 A C 2.279 179.866 177.584 0.004 0.000 1.188 110 A CA 2.390 54.288 52.037 -0.231 0.000 0.631 110 A CB -0.496 18.111 19.000 -0.654 0.000 0.822 110 A HN 0.581 nan 8.150 nan 0.000 0.447 111 K N -0.682 119.748 120.400 0.049 0.000 2.097 111 K HA -0.103 4.217 4.320 -0.001 0.000 0.205 111 K C 2.048 178.712 176.600 0.106 0.000 1.050 111 K CA 1.211 57.541 56.287 0.072 0.000 0.938 111 K CB -0.139 32.397 32.500 0.059 0.000 0.718 111 K HN 0.447 nan 8.250 nan 0.000 0.442 112 E N 1.113 121.406 120.200 0.155 0.000 2.038 112 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 112 E C 2.157 178.792 176.600 0.058 0.000 1.000 112 E CA 1.160 57.638 56.400 0.131 0.000 0.803 112 E CB -0.169 29.709 29.700 0.297 0.000 0.750 112 E HN 0.278 nan 8.360 nan 0.000 0.448 113 L N 0.399 121.686 121.223 0.107 0.000 2.056 113 L HA -0.195 4.144 4.340 -0.001 0.000 0.207 113 L C 2.637 179.566 176.870 0.098 0.000 1.078 113 L CA 0.434 55.253 54.840 -0.036 0.000 0.749 113 L CB -0.358 41.587 42.059 -0.191 0.000 0.901 113 L HN 0.139 nan 8.230 nan 0.000 0.433 114 L N -0.327 121.070 121.223 0.291 0.000 2.012 114 L HA -0.274 4.066 4.340 -0.001 0.000 0.210 114 L C 2.525 179.492 176.870 0.161 0.000 1.073 114 L CA 1.905 56.952 54.840 0.344 0.000 0.748 114 L CB -0.489 41.693 42.059 0.205 0.000 0.891 114 L HN 0.264 nan 8.230 nan 0.000 0.431 115 Q N -1.321 118.533 119.800 0.090 0.000 2.062 115 Q HA -0.080 4.259 4.340 -0.001 0.000 0.196 115 Q C 1.518 177.527 176.000 0.015 0.000 0.967 115 Q CA 1.452 57.279 55.803 0.041 0.000 0.832 115 Q CB 0.055 28.812 28.738 0.032 0.000 0.899 115 Q HN 0.533 nan 8.270 nan 0.000 0.442 116 N N -1.428 117.274 118.700 0.004 0.000 2.294 116 N HA -0.009 4.730 4.740 -0.001 0.000 0.186 116 N C 0.688 176.178 175.510 -0.033 0.000 1.107 116 N CA 0.413 53.444 53.050 -0.030 0.000 0.884 116 N CB 0.482 38.933 38.487 -0.060 0.000 1.030 116 N HN 0.195 nan 8.380 nan 0.000 0.482 117 Y N -0.652 119.550 120.300 -0.164 0.000 2.447 117 Y HA 0.159 4.709 4.550 -0.001 0.000 0.286 117 Y C 1.233 177.051 175.900 -0.136 0.000 1.153 117 Y CA 0.694 58.650 58.100 -0.240 0.000 1.241 117 Y CB -0.111 38.090 38.460 -0.432 0.000 1.284 117 Y HN -0.093 nan 8.280 nan 0.000 0.520 118 W N 1.366 122.625 121.300 -0.069 0.000 3.139 118 W HA 0.130 4.789 4.660 -0.001 0.000 0.260 118 W C 0.594 177.009 176.519 -0.174 0.000 1.312 118 W CA 0.764 58.016 57.345 -0.155 0.000 1.606 118 W CB -1.253 28.200 29.460 -0.013 0.000 1.118 118 W HN 0.305 nan 8.180 nan 0.000 0.675 119 N N 2.459 121.187 118.700 0.047 0.000 2.699 119 N HA -0.304 4.435 4.740 -0.001 0.000 0.256 119 N C 0.062 175.546 175.510 -0.042 0.000 0.993 119 N CA 1.392 54.436 53.050 -0.010 0.000 0.759 119 N CB -1.561 36.898 38.487 -0.047 0.000 0.906 119 N HN 0.200 nan 8.380 nan 0.000 0.541 120 N N -1.358 117.290 118.700 -0.088 0.000 2.714 120 N HA -0.210 4.529 4.740 -0.001 0.000 0.250 120 N C 1.038 176.247 175.510 -0.501 0.000 1.117 120 N CA 1.868 54.697 53.050 -0.368 0.000 0.719 120 N CB -1.524 36.871 38.487 -0.153 0.000 1.081 120 N HN 1.231 nan 8.380 nan 0.000 0.557 121 G N -0.760 107.886 108.800 -0.256 0.000 2.179 121 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.260 121 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.260 121 G C -0.095 174.777 174.900 -0.046 0.000 0.977 121 G CA 0.383 45.404 45.100 -0.131 0.000 0.641 121 G HN 0.608 nan 8.290 nan 0.000 0.533 122 N N 0.952 119.625 118.700 -0.045 0.000 2.767 122 N HA 0.439 5.178 4.740 -0.001 0.000 0.238 122 N C 0.428 175.913 175.510 -0.042 0.000 1.083 122 N CA 0.068 53.100 53.050 -0.029 0.000 0.964 122 N CB 0.554 39.028 38.487 -0.023 0.000 1.252 122 N HN 0.379 nan 8.380 nan 0.000 0.512 123 N N 0.442 119.115 118.700 -0.044 0.000 2.738 123 N HA -0.159 4.580 4.740 -0.001 0.000 0.249 123 N C -0.038 175.420 175.510 -0.087 0.000 1.047 123 N CA 0.829 53.840 53.050 -0.066 0.000 0.707 123 N CB -0.943 37.501 38.487 -0.072 0.000 0.937 123 N HN 0.651 nan 8.380 nan 0.000 0.545 124 G N -0.928 107.830 108.800 -0.069 0.000 2.563 124 G HA2 0.572 4.531 3.960 -0.001 0.000 0.283 124 G HA3 0.572 4.531 3.960 -0.001 0.000 0.283 124 G C 0.655 175.422 174.900 -0.222 0.000 1.309 124 G CA -0.294 44.723 45.100 -0.138 0.000 1.022 124 G HN 0.552 nan 8.290 nan 0.000 0.501 125 G N -1.452 107.004 108.800 -0.572 0.000 2.484 125 G HA2 0.323 4.282 3.960 -0.001 0.000 0.235 125 G HA3 0.323 4.282 3.960 -0.001 0.000 0.235 125 G C 0.944 175.808 174.900 -0.060 0.000 1.282 125 G CA 0.028 44.820 45.100 -0.514 0.000 0.857 125 G HN 0.814 nan 8.290 nan 0.000 0.571 126 R N 0.906 121.455 120.500 0.081 0.000 2.334 126 R HA 0.484 4.824 4.340 -0.001 0.000 0.212 126 R C 1.076 177.515 176.300 0.231 0.000 0.897 126 R CA 0.361 56.535 56.100 0.125 0.000 1.056 126 R CB 0.188 30.445 30.300 -0.072 0.000 1.046 126 R HN 0.488 nan 8.270 nan 0.000 0.513 127 A N 1.365 124.365 122.820 0.299 0.000 2.466 127 A HA 0.194 4.513 4.320 -0.001 0.000 0.238 127 A C -0.857 176.788 177.584 0.102 0.000 1.074 127 A CA -0.296 51.876 52.037 0.225 0.000 0.774 127 A CB -0.080 18.968 19.000 0.081 0.000 1.015 127 A HN 0.314 nan 8.150 nan 0.000 0.498 128 Y N 0.187 120.517 120.300 0.049 0.000 2.326 128 Y HA 0.394 4.943 4.550 -0.001 0.000 0.333 128 Y C 0.491 176.145 175.900 -0.409 0.000 1.240 128 Y CA 0.149 58.205 58.100 -0.073 0.000 1.365 128 Y CB 0.952 39.215 38.460 -0.327 0.000 1.289 128 Y HN 0.355 nan 8.280 nan 0.000 0.548 129 V N 3.104 122.916 119.914 -0.169 0.000 2.487 129 V HA 0.367 4.486 4.120 -0.001 0.000 0.298 129 V C -0.742 175.182 176.094 -0.283 0.000 1.028 129 V CA -0.997 60.951 62.300 -0.588 0.000 0.860 129 V CB 1.577 33.084 31.823 -0.527 0.000 0.991 129 V HN 0.458 nan 8.190 nan 0.000 0.427 130 V N 6.008 125.692 119.914 -0.383 0.000 2.370 130 V HA 0.409 4.529 4.120 -0.001 0.000 0.279 130 V C -0.027 175.949 176.094 -0.196 0.000 1.029 130 V CA -0.484 61.590 62.300 -0.378 0.000 0.870 130 V CB 1.587 33.058 31.823 -0.587 0.000 0.984 130 V HN 0.656 nan 8.190 nan 0.000 0.451 131 L N 4.364 125.469 121.223 -0.197 0.000 2.283 131 L HA 0.386 4.725 4.340 -0.001 0.000 0.287 131 L C 0.539 177.469 176.870 0.100 0.000 1.073 131 L CA 0.322 55.144 54.840 -0.031 0.000 0.822 131 L CB 1.117 43.152 42.059 -0.041 0.000 1.186 131 L HN 0.636 nan 8.230 nan 0.000 0.436 132 S N 5.250 121.031 115.700 0.134 0.000 2.422 132 S HA 0.630 5.100 4.470 -0.001 0.000 0.308 132 S C -0.491 174.198 174.600 0.148 0.000 1.097 132 S CA -0.569 57.775 58.200 0.240 0.000 1.099 132 S CB 0.360 63.774 63.200 0.355 0.000 0.976 132 S HN 0.443 nan 8.310 nan 0.000 0.471 133 L N 6.903 128.219 121.223 0.155 0.000 2.334 133 L HA 0.546 4.886 4.340 -0.001 0.000 0.276 133 L C -1.608 175.277 176.870 0.025 0.000 1.014 133 L CA -2.190 52.630 54.840 -0.034 0.000 0.815 133 L CB 2.343 44.267 42.059 -0.225 0.000 1.268 133 L HN 0.490 nan 8.230 nan 0.000 0.428 134 P HA 0.082 nan 4.420 nan 0.000 0.257 134 P C -0.716 176.496 177.300 -0.146 0.000 1.325 134 P CA 0.373 63.463 63.100 -0.016 0.000 0.850 134 P CB 0.406 32.093 31.700 -0.022 0.000 1.324 135 D N 0.431 120.649 120.400 -0.304 0.000 2.764 135 D HA 0.088 4.727 4.640 -0.001 0.000 0.227 135 D C 1.212 177.282 176.300 -0.384 0.000 1.347 135 D CA -0.517 53.214 54.000 -0.449 0.000 0.953 135 D CB 1.231 41.432 40.800 -0.997 0.000 1.476 135 D HN -0.099 nan 8.370 nan 0.000 0.585 136 I N 0.819 121.253 120.570 -0.227 0.000 2.530 136 I HA 0.078 4.247 4.170 -0.001 0.000 0.257 136 I C 1.623 177.658 176.117 -0.136 0.000 1.179 136 I CA 1.127 62.321 61.300 -0.176 0.000 1.440 136 I CB -0.034 37.928 38.000 -0.062 0.000 1.087 136 I HN 0.343 nan 8.210 nan 0.000 0.440 137 G N -0.261 108.461 108.800 -0.129 0.000 2.848 137 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.208 137 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.208 137 G C 1.001 175.920 174.900 0.031 0.000 1.152 137 G CA 0.097 45.210 45.100 0.022 0.000 0.789 137 G HN 0.659 nan 8.290 nan 0.000 0.531 138 H N -0.619 118.278 119.070 -0.288 0.000 2.537 138 H HA 0.090 4.645 4.556 -0.001 0.000 0.295 138 H C 1.632 176.699 175.328 -0.435 0.000 1.054 138 H CA -0.462 55.368 56.048 -0.364 0.000 1.156 138 H CB 0.174 29.735 29.762 -0.335 0.000 1.468 138 H HN 0.628 nan 8.280 nan 0.000 0.551 139 Y N 0.230 120.362 120.300 -0.279 0.000 2.315 139 Y HA -0.162 4.388 4.550 -0.001 0.000 0.288 139 Y C 1.791 177.693 175.900 0.003 0.000 1.154 139 Y CA 0.631 58.598 58.100 -0.222 0.000 1.229 139 Y CB -0.201 38.210 38.460 -0.082 0.000 0.980 139 Y HN 0.075 nan 8.280 nan 0.000 0.540 140 E N 0.492 120.326 120.200 -0.610 0.000 2.204 140 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 140 E C 1.913 178.494 176.600 -0.033 0.000 0.990 140 E CA 1.196 57.426 56.400 -0.282 0.000 0.821 140 E CB -0.602 28.873 29.700 -0.376 0.000 0.750 140 E HN 0.698 nan 8.360 nan 0.000 0.477 141 F N 1.289 121.141 119.950 -0.164 0.000 2.120 141 F HA -0.282 4.244 4.527 -0.001 0.000 0.300 141 F C 2.183 178.059 175.800 0.126 0.000 1.095 141 F CA 1.264 59.241 58.000 -0.037 0.000 1.249 141 F CB 0.007 38.956 39.000 -0.084 0.000 0.995 141 F HN -0.188 nan 8.300 nan 0.000 0.480 142 V N 0.880 121.067 119.914 0.455 0.000 2.379 142 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 142 V C 2.371 178.658 176.094 0.321 0.000 1.044 142 V CA 1.980 64.557 62.300 0.461 0.000 1.036 142 V CB -0.643 31.437 31.823 0.428 0.000 0.664 142 V HN 0.283 nan 8.190 nan 0.000 0.453 143 R N 0.367 120.999 120.500 0.221 0.000 2.083 143 R HA -0.121 4.219 4.340 -0.001 0.000 0.237 143 R C 2.495 178.871 176.300 0.127 0.000 1.137 143 R CA 1.583 57.780 56.100 0.161 0.000 0.951 143 R CB -0.947 29.433 30.300 0.134 0.000 0.851 143 R HN 0.573 nan 8.270 nan 0.000 0.434 144 G N 0.867 109.712 108.800 0.076 0.000 2.446 144 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.217 144 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.217 144 G C 1.268 176.203 174.900 0.059 0.000 1.168 144 G CA 0.523 45.634 45.100 0.018 0.000 0.771 144 G HN 0.256 nan 8.290 nan 0.000 0.551 145 F N 1.470 121.388 119.950 -0.053 0.000 2.046 145 F HA -0.061 4.465 4.527 -0.001 0.000 0.297 145 F C 2.795 178.669 175.800 0.124 0.000 1.123 145 F CA 2.180 60.205 58.000 0.042 0.000 1.199 145 F CB -0.077 39.016 39.000 0.155 0.000 0.972 145 F HN 0.041 nan 8.300 nan 0.000 0.474 146 K N -0.018 120.634 120.400 0.419 0.000 2.097 146 K HA -0.240 4.079 4.320 -0.001 0.000 0.206 146 K C 2.128 178.789 176.600 0.102 0.000 1.049 146 K CA 1.657 58.113 56.287 0.282 0.000 0.933 146 K CB -0.365 32.293 32.500 0.264 0.000 0.717 146 K HN 0.459 nan 8.250 nan 0.000 0.442 147 E N 0.843 121.090 120.200 0.078 0.000 2.058 147 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 147 E C 1.880 178.480 176.600 0.001 0.000 0.997 147 E CA 1.323 57.744 56.400 0.034 0.000 0.801 147 E CB 0.096 29.814 29.700 0.029 0.000 0.746 147 E HN 0.030 nan 8.360 nan 0.000 0.450 148 V N 1.010 120.906 119.914 -0.030 0.000 2.255 148 V HA -0.279 3.840 4.120 -0.001 0.000 0.247 148 V C 2.491 178.561 176.094 -0.040 0.000 1.051 148 V CA 1.519 63.790 62.300 -0.048 0.000 1.018 148 V CB -0.523 31.245 31.823 -0.092 0.000 0.641 148 V HN 0.301 nan 8.190 nan 0.000 0.445 149 L N -0.255 120.919 121.223 -0.083 0.000 2.042 149 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 149 L C 2.382 179.253 176.870 0.001 0.000 1.076 149 L CA 1.857 56.677 54.840 -0.034 0.000 0.749 149 L CB -0.998 41.016 42.059 -0.075 0.000 0.893 149 L HN 0.319 nan 8.230 nan 0.000 0.432 150 K N -0.614 119.785 120.400 -0.002 0.000 2.025 150 K HA -0.205 4.114 4.320 -0.001 0.000 0.207 150 K C 2.122 178.706 176.600 -0.027 0.000 1.049 150 K CA 1.257 57.539 56.287 -0.009 0.000 0.933 150 K CB -0.226 32.278 32.500 0.007 0.000 0.714 150 K HN 0.191 nan 8.250 nan 0.000 0.438 151 K N 1.218 121.609 120.400 -0.016 0.000 2.152 151 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 151 K C 1.327 177.910 176.600 -0.028 0.000 1.048 151 K CA 1.331 57.607 56.287 -0.019 0.000 0.933 151 K CB 0.196 32.691 32.500 -0.008 0.000 0.721 151 K HN 0.010 nan 8.250 nan 0.000 0.447 152 E N -0.483 119.708 120.200 -0.015 0.000 2.502 152 E HA 0.015 4.364 4.350 -0.001 0.000 0.194 152 E C 0.830 177.305 176.600 -0.209 0.000 1.062 152 E CA 0.765 57.164 56.400 -0.001 0.000 0.867 152 E CB 0.399 30.191 29.700 0.153 0.000 0.888 152 E HN 0.582 nan 8.360 nan 0.000 0.510 153 G N 1.786 110.443 108.800 -0.238 0.000 2.149 153 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.235 153 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.235 153 G C 0.180 174.741 174.900 -0.564 0.000 1.018 153 G CA 0.103 44.985 45.100 -0.363 0.000 0.728 153 G HN 0.371 nan 8.290 nan 0.000 0.508 154 H N -0.544 118.499 119.070 -0.046 0.000 2.505 154 H HA 0.233 4.788 4.556 -0.001 0.000 0.260 154 H C 1.450 176.717 175.328 -0.102 0.000 1.168 154 H CA 0.234 56.233 56.048 -0.081 0.000 0.945 154 H CB 0.372 30.079 29.762 -0.093 0.000 1.800 154 H HN 0.689 nan 8.280 nan 0.000 0.586 155 E N 1.638 121.832 120.200 -0.009 0.000 2.209 155 E HA -0.175 4.174 4.350 -0.001 0.000 0.196 155 E C 1.411 178.010 176.600 -0.002 0.000 0.993 155 E CA 1.512 57.912 56.400 -0.000 0.000 0.819 155 E CB 0.311 30.012 29.700 0.002 0.000 0.745 155 E HN 0.461 nan 8.360 nan 0.000 0.477 156 D N 0.778 121.172 120.400 -0.010 0.000 2.263 156 D HA -0.209 4.430 4.640 -0.001 0.000 0.208 156 D C 1.937 178.199 176.300 -0.064 0.000 0.971 156 D CA 0.656 54.651 54.000 -0.008 0.000 0.867 156 D CB -0.422 40.378 40.800 -0.000 0.000 0.929 156 D HN 0.380 nan 8.370 nan 0.000 0.492 157 L N -0.156 120.958 121.223 -0.183 0.000 2.376 157 L HA 0.009 4.348 4.340 -0.001 0.000 0.219 157 L C 2.425 179.128 176.870 -0.278 0.000 1.133 157 L CA 0.190 54.743 54.840 -0.478 0.000 0.816 157 L CB -0.238 41.219 42.059 -1.004 0.000 0.933 157 L HN -0.007 nan 8.230 nan 0.000 0.449 158 L N -0.550 120.652 121.223 -0.035 0.000 2.362 158 L HA -0.151 4.188 4.340 -0.001 0.000 0.219 158 L C 2.181 179.209 176.870 0.265 0.000 1.134 158 L CA 0.725 55.656 54.840 0.151 0.000 0.807 158 L CB -0.390 41.767 42.059 0.163 0.000 0.927 158 L HN 0.284 nan 8.230 nan 0.000 0.447 159 E N 0.151 120.501 120.200 0.250 0.000 2.267 159 E HA -0.177 4.172 4.350 -0.001 0.000 0.197 159 E C 1.295 178.241 176.600 0.577 0.000 0.998 159 E CA 0.717 57.372 56.400 0.425 0.000 0.830 159 E CB 0.157 30.013 29.700 0.262 0.000 0.751 159 E HN 0.279 nan 8.360 nan 0.000 0.491 160 K N 0.208 120.846 120.400 0.397 0.000 2.372 160 K HA 0.164 4.483 4.320 -0.001 0.000 0.200 160 K C -0.245 176.760 176.600 0.675 0.000 1.022 160 K CA 0.080 56.631 56.287 0.440 0.000 1.125 160 K CB 1.022 33.654 32.500 0.220 0.000 0.855 160 K HN -0.078 nan 8.250 nan 0.000 0.524 161 V N 0.463 120.672 119.914 0.491 0.000 2.495 161 V HA 0.646 4.766 4.120 -0.001 0.000 0.298 161 V C 0.488 176.147 176.094 -0.724 0.000 1.031 161 V CA -0.975 61.369 62.300 0.073 0.000 0.871 161 V CB 1.695 33.588 31.823 0.116 0.000 0.988 161 V HN 0.259 nan 8.190 nan 0.000 0.432 162 G N 2.781 110.882 108.800 -1.164 0.000 2.788 162 G HA2 0.785 4.745 3.960 -0.001 0.000 0.293 162 G HA3 0.785 4.745 3.960 -0.001 0.000 0.293 162 G C -2.041 172.046 174.900 -1.355 0.000 1.305 162 G CA -0.578 43.481 45.100 -1.735 0.000 1.005 162 G HN 0.470 nan 8.290 nan 0.000 0.496 163 Y N -0.813 119.276 120.300 -0.352 0.000 2.504 163 Y HA 0.533 5.082 4.550 -0.001 0.000 0.344 163 Y C -1.101 174.823 175.900 0.041 0.000 1.023 163 Y CA -1.143 56.896 58.100 -0.102 0.000 1.020 163 Y CB 3.016 41.392 38.460 -0.141 0.000 1.282 163 Y HN 0.481 nan 8.280 nan 0.000 0.454 164 D N 2.188 122.821 120.400 0.388 0.000 2.386 164 D HA 0.297 4.936 4.640 -0.001 0.000 0.247 164 D C -1.864 174.796 176.300 0.599 0.000 1.336 164 D CA -0.456 53.824 54.000 0.466 0.000 0.976 164 D CB 0.504 41.574 40.800 0.450 0.000 1.257 164 D HN 0.174 nan 8.370 nan 0.000 0.570 165 F N 2.230 122.354 119.950 0.290 0.000 2.390 165 F HA 0.414 4.941 4.527 -0.000 0.000 0.361 165 F C 0.967 176.801 175.800 0.057 0.000 1.124 165 F CA -1.128 56.893 58.000 0.035 0.000 1.149 165 F CB 0.755 39.591 39.000 -0.273 0.000 1.160 165 F HN 0.082 nan 8.300 nan 0.000 0.501 166 S N 0.680 116.532 115.700 0.254 0.000 2.704 166 S HA 0.911 5.381 4.470 -0.001 0.000 0.305 166 S C 0.282 174.895 174.600 0.021 0.000 1.107 166 S CA -0.472 57.820 58.200 0.154 0.000 0.993 166 S CB 1.619 64.971 63.200 0.253 0.000 1.110 166 S HN 1.191 nan 8.310 nan 0.000 0.534 167 G N 1.227 109.940 108.800 -0.146 0.000 2.749 167 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.242 167 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.242 167 G C -3.043 171.740 174.900 -0.195 0.000 1.364 167 G CA -0.357 44.582 45.100 -0.269 0.000 0.888 167 G HN 0.715 nan 8.290 nan 0.000 0.566 168 P HA 0.325 nan 4.420 nan 0.000 0.279 168 P C -0.065 177.105 177.300 -0.218 0.000 1.282 168 P CA -0.122 62.907 63.100 -0.117 0.000 0.788 168 P CB 0.410 32.051 31.700 -0.098 0.000 1.139 169 Y N -1.453 118.769 120.300 -0.130 0.000 2.466 169 Y HA 0.260 4.809 4.550 -0.001 0.000 0.272 169 Y C 0.849 176.637 175.900 -0.186 0.000 1.169 169 Y CA 0.492 58.484 58.100 -0.180 0.000 1.285 169 Y CB -0.031 38.315 38.460 -0.191 0.000 1.078 169 Y HN -0.028 nan 8.280 nan 0.000 0.523 170 L N 0.209 121.408 121.223 -0.040 0.000 2.362 170 L HA 0.354 4.693 4.340 -0.001 0.000 0.271 170 L C -1.649 175.179 176.870 -0.069 0.000 1.002 170 L CA -1.932 52.875 54.840 -0.054 0.000 0.818 170 L CB 1.978 44.018 42.059 -0.032 0.000 1.298 170 L HN -0.177 nan 8.230 nan 0.000 0.420 171 P HA 0.003 nan 4.420 nan 0.000 0.225 171 P C -0.373 176.878 177.300 -0.082 0.000 1.156 171 P CA 0.695 63.761 63.100 -0.057 0.000 0.787 171 P CB 0.392 32.068 31.700 -0.040 0.000 0.802 172 S N -1.581 114.053 115.700 -0.108 0.000 2.556 172 S HA 0.413 4.882 4.470 -0.001 0.000 0.271 172 S C -0.693 173.783 174.600 -0.207 0.000 1.135 172 S CA -0.912 57.200 58.200 -0.147 0.000 0.858 172 S CB 1.052 64.206 63.200 -0.076 0.000 1.114 172 S HN -0.135 nan 8.310 nan 0.000 0.468 173 L N 2.261 123.308 121.223 -0.293 0.000 2.485 173 L HA 0.245 4.585 4.340 -0.001 0.000 0.275 173 L C -2.077 174.694 176.870 -0.166 0.000 1.207 173 L CA -1.293 53.347 54.840 -0.333 0.000 0.855 173 L CB 0.091 41.947 42.059 -0.337 0.000 1.114 173 L HN 0.429 nan 8.230 nan 0.000 0.485 174 P HA 0.120 nan 4.420 nan 0.000 0.274 174 P C -0.557 176.731 177.300 -0.020 0.000 1.237 174 P CA -0.562 62.494 63.100 -0.073 0.000 0.793 174 P CB 0.465 32.124 31.700 -0.069 0.000 0.977 175 T N -0.971 113.587 114.554 0.007 0.000 2.802 175 T HA 0.095 4.444 4.350 -0.001 0.000 0.305 175 T C 1.459 176.209 174.700 0.084 0.000 1.053 175 T CA -0.461 61.666 62.100 0.045 0.000 1.058 175 T CB 0.051 68.945 68.868 0.042 0.000 0.988 175 T HN 0.200 nan 8.240 nan 0.000 0.539 176 L N 0.272 121.575 121.223 0.135 0.000 2.043 176 L HA -0.143 4.196 4.340 -0.001 0.000 0.212 176 L C 2.610 179.619 176.870 0.231 0.000 1.075 176 L CA 1.716 56.705 54.840 0.248 0.000 0.752 176 L CB -0.575 41.649 42.059 0.274 0.000 0.891 176 L HN 0.758 nan 8.230 nan 0.000 0.432 177 D N -0.174 120.316 120.400 0.149 0.000 2.104 177 D HA -0.183 4.456 4.640 -0.001 0.000 0.194 177 D C 2.167 178.474 176.300 0.011 0.000 0.994 177 D CA 1.555 55.607 54.000 0.087 0.000 0.830 177 D CB 0.019 40.855 40.800 0.059 0.000 0.959 177 D HN 0.344 nan 8.370 nan 0.000 0.452 178 A N 0.162 122.986 122.820 0.007 0.000 1.908 178 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 178 A C 2.380 179.937 177.584 -0.045 0.000 1.181 178 A CA 2.357 54.377 52.037 -0.029 0.000 0.627 178 A CB -0.941 18.044 19.000 -0.024 0.000 0.818 178 A HN 0.255 nan 8.150 nan 0.000 0.445 179 T N -1.494 113.058 114.554 -0.003 0.000 2.746 179 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 179 T C 1.808 176.424 174.700 -0.140 0.000 1.039 179 T CA 1.555 63.637 62.100 -0.029 0.000 1.142 179 T CB -0.505 68.451 68.868 0.147 0.000 0.866 179 T HN 0.756 nan 8.240 nan 0.000 0.444 180 H N 0.713 119.550 119.070 -0.387 0.000 2.319 180 H HA -0.089 4.466 4.556 -0.001 0.000 0.299 180 H C 2.339 177.466 175.328 -0.334 0.000 1.092 180 H CA 0.994 56.609 56.048 -0.722 0.000 1.302 180 H CB 0.235 29.399 29.762 -0.996 0.000 1.373 180 H HN 0.162 nan 8.280 nan 0.000 0.497 181 E N 0.448 120.539 120.200 -0.182 0.000 2.110 181 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 181 E C 2.347 178.837 176.600 -0.184 0.000 0.988 181 E CA 0.840 57.115 56.400 -0.210 0.000 0.804 181 E CB -0.357 29.239 29.700 -0.173 0.000 0.745 181 E HN 0.580 nan 8.360 nan 0.000 0.458 182 A N 0.473 123.204 122.820 -0.148 0.000 1.902 182 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 182 A C 2.015 179.620 177.584 0.034 0.000 1.181 182 A CA 1.348 53.334 52.037 -0.086 0.000 0.623 182 A CB -0.866 18.144 19.000 0.016 0.000 0.818 182 A HN 0.229 nan 8.150 nan 0.000 0.443 183 Y N 0.400 120.729 120.300 0.049 0.000 2.224 183 Y HA -0.154 4.396 4.550 -0.001 0.000 0.289 183 Y C 2.361 178.211 175.900 -0.085 0.000 1.146 183 Y CA 1.577 59.622 58.100 -0.092 0.000 1.182 183 Y CB -0.335 37.991 38.460 -0.224 0.000 0.983 183 Y HN 0.278 nan 8.280 nan 0.000 0.524 184 K N 0.327 120.735 120.400 0.013 0.000 2.057 184 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 184 K C 1.936 178.475 176.600 -0.102 0.000 1.049 184 K CA 1.592 57.834 56.287 -0.076 0.000 0.931 184 K CB -0.203 32.196 32.500 -0.168 0.000 0.714 184 K HN 0.294 nan 8.250 nan 0.000 0.440 185 K N 0.334 120.615 120.400 -0.199 0.000 2.148 185 K HA -0.054 4.265 4.320 -0.001 0.000 0.204 185 K C 1.917 178.471 176.600 -0.078 0.000 1.050 185 K CA 1.081 57.151 56.287 -0.362 0.000 0.942 185 K CB 0.017 31.864 32.500 -1.089 0.000 0.724 185 K HN 0.110 nan 8.250 nan 0.000 0.446 186 A N 0.460 123.344 122.820 0.107 0.000 2.238 186 A HA 0.174 4.493 4.320 -0.001 0.000 0.208 186 A C 1.289 178.931 177.584 0.096 0.000 1.177 186 A CA 0.733 52.923 52.037 0.255 0.000 0.804 186 A CB -0.292 18.971 19.000 0.438 0.000 0.823 186 A HN 0.385 nan 8.150 nan 0.000 0.482 187 G N -1.171 107.647 108.800 0.030 0.000 2.176 187 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.252 187 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.252 187 G C -0.005 174.850 174.900 -0.075 0.000 1.024 187 G CA 0.235 45.327 45.100 -0.015 0.000 0.755 187 G HN 0.801 nan 8.290 nan 0.000 0.507 188 V N 1.323 121.178 119.914 -0.099 0.000 2.350 188 V HA 0.508 4.627 4.120 -0.001 0.000 0.276 188 V C 0.282 176.297 176.094 -0.131 0.000 1.028 188 V CA 0.202 62.365 62.300 -0.228 0.000 0.860 188 V CB 1.677 33.266 31.823 -0.391 0.000 0.990 188 V HN 0.464 nan 8.190 nan 0.000 0.453 189 D N 2.457 122.780 120.400 -0.128 0.000 2.650 189 D HA 0.489 5.128 4.640 -0.001 0.000 0.265 189 D C 0.292 176.567 176.300 -0.042 0.000 1.339 189 D CA 0.052 54.023 54.000 -0.049 0.000 0.816 189 D CB 1.103 41.891 40.800 -0.020 0.000 1.091 189 D HN 0.701 nan 8.370 nan 0.000 0.483 190 G N -0.675 108.069 108.800 -0.094 0.000 2.328 190 G HA2 0.331 4.290 3.960 -0.001 0.000 0.295 190 G HA3 0.331 4.290 3.960 -0.001 0.000 0.295 190 G C -0.806 174.104 174.900 0.017 0.000 1.413 190 G CA -0.781 44.329 45.100 0.016 0.000 0.817 190 G HN 0.247 nan 8.290 nan 0.000 0.546 191 H N -1.613 117.357 119.070 -0.167 0.000 2.880 191 H HA -0.159 4.396 4.556 -0.001 0.000 0.304 191 H C -0.181 174.930 175.328 -0.362 0.000 1.259 191 H CA 0.683 56.398 56.048 -0.555 0.000 1.153 191 H CB -1.359 27.673 29.762 -1.217 0.000 1.395 191 H HN 0.434 nan 8.280 nan 0.000 0.420 192 I N 1.014 121.587 120.570 0.005 0.000 2.339 192 I HA 0.198 4.367 4.170 -0.001 0.000 0.290 192 I C -0.043 176.212 176.117 0.230 0.000 0.994 192 I CA -0.356 60.889 61.300 -0.091 0.000 1.191 192 I CB 0.761 38.528 38.000 -0.388 0.000 1.343 192 I HN 0.069 nan 8.210 nan 0.000 0.458 193 W N 7.009 128.262 121.300 -0.079 0.000 2.551 193 W HA 0.618 5.278 4.660 -0.001 0.000 0.330 193 W C -0.710 175.894 176.519 0.140 0.000 1.063 193 W CA -0.780 56.575 57.345 0.017 0.000 1.222 193 W CB 1.366 30.806 29.460 -0.033 0.000 1.349 193 W HN 0.199 nan 8.180 nan 0.000 0.536 194 L N 3.563 124.939 121.223 0.254 0.000 2.341 194 L HA 0.642 4.982 4.340 -0.001 0.000 0.278 194 L C -0.001 176.824 176.870 -0.075 0.000 1.005 194 L CA -0.295 54.628 54.840 0.139 0.000 0.818 194 L CB 1.147 43.224 42.059 0.029 0.000 1.259 194 L HN 0.416 nan 8.230 nan 0.000 0.418 195 S N 1.985 117.455 115.700 -0.384 0.000 2.549 195 S HA 0.730 5.200 4.470 -0.001 0.000 0.297 195 S C -0.948 173.336 174.600 -0.526 0.000 1.115 195 S CA -0.803 56.715 58.200 -1.137 0.000 1.059 195 S CB 2.013 63.876 63.200 -2.228 0.000 1.046 195 S HN 0.674 nan 8.310 nan 0.000 0.506 196 D N -0.946 119.134 120.400 -0.533 0.000 2.661 196 D HA 0.676 5.315 4.640 -0.001 0.000 0.228 196 D C 0.614 176.721 176.300 -0.322 0.000 1.183 196 D CA 0.415 54.318 54.000 -0.162 0.000 0.844 196 D CB 1.527 42.322 40.800 -0.008 0.000 1.555 196 D HN 0.869 nan 8.370 nan 0.000 0.453 197 G N 1.075 109.775 108.800 -0.167 0.000 2.480 197 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.193 197 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.193 197 G C 1.249 176.087 174.900 -0.104 0.000 1.004 197 G CA 0.226 45.047 45.100 -0.465 0.000 0.696 197 G HN 0.467 nan 8.290 nan 0.000 0.478 198 L N 1.472 122.713 121.223 0.030 0.000 2.034 198 L HA -0.066 4.273 4.340 -0.001 0.000 0.217 198 L C 2.191 179.007 176.870 -0.091 0.000 1.077 198 L CA 2.463 57.206 54.840 -0.161 0.000 0.769 198 L CB -0.931 41.006 42.059 -0.203 0.000 0.890 198 L HN 0.657 nan 8.230 nan 0.000 0.435 199 T N -2.771 111.842 114.554 0.098 0.000 2.922 199 T HA 0.425 4.774 4.350 -0.001 0.000 0.281 199 T C -0.006 174.800 174.700 0.177 0.000 1.005 199 T CA -0.434 61.790 62.100 0.206 0.000 0.982 199 T CB 1.624 70.858 68.868 0.611 0.000 1.158 199 T HN 0.302 nan 8.240 nan 0.000 0.566 200 N N -1.080 117.713 118.700 0.156 0.000 2.423 200 N HA 0.109 4.848 4.740 -0.001 0.000 0.262 200 N C 0.496 175.958 175.510 -0.081 0.000 1.467 200 N CA -0.651 52.377 53.050 -0.037 0.000 0.847 200 N CB -0.990 37.494 38.487 -0.006 0.000 1.394 200 N HN 0.570 nan 8.380 nan 0.000 0.495 201 F N -0.945 119.033 119.950 0.046 0.000 2.323 201 F HA 0.056 4.582 4.527 -0.001 0.000 0.301 201 F C 0.605 176.428 175.800 0.039 0.000 1.060 201 F CA 0.667 58.692 58.000 0.042 0.000 1.398 201 F CB -0.424 38.614 39.000 0.063 0.000 1.075 201 F HN 0.164 nan 8.300 nan 0.000 0.540 202 S N 0.161 115.486 115.700 -0.625 0.000 2.479 202 S HA 0.359 4.828 4.470 -0.001 0.000 0.169 202 S C -1.982 172.408 174.600 -0.350 0.000 1.181 202 S CA -1.055 56.913 58.200 -0.387 0.000 1.169 202 S CB 0.417 63.406 63.200 -0.351 0.000 1.384 202 S HN -0.185 nan 8.310 nan 0.000 0.412 203 P HA -0.179 nan 4.420 nan 0.000 0.219 203 P C 1.360 178.594 177.300 -0.111 0.000 1.153 203 P CA 1.398 64.422 63.100 -0.127 0.000 0.865 203 P CB 0.046 31.706 31.700 -0.067 0.000 0.788 204 L N -2.056 119.106 121.223 -0.102 0.000 2.072 204 L HA -0.022 4.317 4.340 -0.001 0.000 0.205 204 L C 2.722 179.546 176.870 -0.077 0.000 1.079 204 L CA 1.793 56.592 54.840 -0.068 0.000 0.752 204 L CB -1.698 40.334 42.059 -0.046 0.000 0.906 204 L HN 0.046 nan 8.230 nan 0.000 0.436 205 G N 0.024 108.749 108.800 -0.125 0.000 2.402 205 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.216 205 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.216 205 G C 1.000 175.829 174.900 -0.118 0.000 1.162 205 G CA 0.927 45.961 45.100 -0.111 0.000 0.777 205 G HN 0.333 nan 8.290 nan 0.000 0.539 206 D N -0.065 120.195 120.400 -0.233 0.000 2.123 206 D HA -0.115 4.524 4.640 -0.001 0.000 0.196 206 D C 2.359 178.650 176.300 -0.015 0.000 0.992 206 D CA 0.702 54.623 54.000 -0.132 0.000 0.833 206 D CB -0.083 40.617 40.800 -0.167 0.000 0.954 206 D HN 0.050 nan 8.370 nan 0.000 0.455 207 M N 0.910 120.494 119.600 -0.028 0.000 2.082 207 M HA -0.142 4.337 4.480 -0.001 0.000 0.258 207 M C 2.146 178.454 176.300 0.013 0.000 1.071 207 M CA 1.718 57.018 55.300 0.001 0.000 1.103 207 M CB -1.095 31.497 32.600 -0.013 0.000 1.307 207 M HN 0.092 nan 8.290 nan 0.000 0.409 208 A N -0.716 122.107 122.820 0.006 0.000 1.972 208 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 208 A C 2.316 179.918 177.584 0.031 0.000 1.169 208 A CA 1.825 53.872 52.037 0.016 0.000 0.635 208 A CB -0.759 18.250 19.000 0.014 0.000 0.810 208 A HN 0.603 nan 8.150 nan 0.000 0.446 209 R N -0.863 119.663 120.500 0.043 0.000 2.091 209 R HA -0.162 4.178 4.340 -0.001 0.000 0.238 209 R C 2.012 178.349 176.300 0.062 0.000 1.136 209 R CA 1.805 57.945 56.100 0.066 0.000 0.959 209 R CB -0.372 29.987 30.300 0.098 0.000 0.856 209 R HN 0.447 nan 8.270 nan 0.000 0.437 210 L N 1.422 122.685 121.223 0.066 0.000 2.027 210 L HA -0.123 4.216 4.340 -0.001 0.000 0.206 210 L C 1.955 178.843 176.870 0.031 0.000 1.074 210 L CA 1.833 56.712 54.840 0.065 0.000 0.745 210 L CB -0.459 41.660 42.059 0.099 0.000 0.898 210 L HN 0.020 nan 8.230 nan 0.000 0.433 211 K N -0.114 120.300 120.400 0.024 0.000 2.032 211 K HA -0.250 4.070 4.320 -0.001 0.000 0.209 211 K C 2.023 178.629 176.600 0.009 0.000 1.048 211 K CA 1.766 58.060 56.287 0.012 0.000 0.927 211 K CB -0.317 32.189 32.500 0.010 0.000 0.712 211 K HN 0.564 nan 8.250 nan 0.000 0.441 212 E N 0.689 120.899 120.200 0.018 0.000 2.058 212 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 212 E C 1.936 178.537 176.600 0.001 0.000 0.997 212 E CA 1.318 57.729 56.400 0.018 0.000 0.801 212 E CB -0.055 29.666 29.700 0.036 0.000 0.746 212 E HN 0.250 nan 8.360 nan 0.000 0.450 213 A N 1.002 123.822 122.820 -0.000 0.000 1.883 213 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 213 A C 2.209 179.750 177.584 -0.071 0.000 1.186 213 A CA 1.591 53.605 52.037 -0.039 0.000 0.624 213 A CB -0.679 18.307 19.000 -0.022 0.000 0.822 213 A HN 0.369 nan 8.150 nan 0.000 0.444 214 I N -0.615 119.931 120.570 -0.040 0.000 2.179 214 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 214 I C 2.544 178.636 176.117 -0.041 0.000 1.088 214 I CA 1.891 63.167 61.300 -0.040 0.000 1.357 214 I CB -0.214 37.776 38.000 -0.015 0.000 1.051 214 I HN 0.374 nan 8.210 nan 0.000 0.409 215 K N 0.365 120.749 120.400 -0.026 0.000 2.063 215 K HA -0.238 4.081 4.320 -0.001 0.000 0.208 215 K C 2.352 178.928 176.600 -0.041 0.000 1.048 215 K CA 1.914 58.187 56.287 -0.022 0.000 0.928 215 K CB -0.138 32.359 32.500 -0.006 0.000 0.713 215 K HN 0.173 nan 8.250 nan 0.000 0.442 216 S N 0.524 116.186 115.700 -0.062 0.000 2.368 216 S HA -0.158 4.311 4.470 -0.001 0.000 0.224 216 S C 2.081 176.578 174.600 -0.172 0.000 1.029 216 S CA 1.197 59.336 58.200 -0.101 0.000 0.988 216 S CB -0.308 62.813 63.200 -0.132 0.000 0.838 216 S HN 0.413 nan 8.310 nan 0.000 0.462 217 R N 0.468 120.852 120.500 -0.193 0.000 2.091 217 R HA -0.113 4.226 4.340 -0.001 0.000 0.238 217 R C 0.825 177.054 176.300 -0.118 0.000 1.136 217 R CA 2.043 58.024 56.100 -0.199 0.000 0.959 217 R CB -0.417 29.783 30.300 -0.167 0.000 0.856 217 R HN 0.391 nan 8.270 nan 0.000 0.437 218 D N 0.395 120.750 120.400 -0.074 0.000 2.339 218 D HA -0.008 4.632 4.640 -0.001 0.000 0.217 218 D C 0.375 176.652 176.300 -0.038 0.000 1.050 218 D CA 0.369 54.343 54.000 -0.044 0.000 0.856 218 D CB 0.365 41.153 40.800 -0.021 0.000 0.922 218 D HN 0.253 nan 8.370 nan 0.000 0.518 219 S N -0.185 115.490 115.700 -0.041 0.000 2.592 219 S HA 0.422 4.891 4.470 -0.001 0.000 0.271 219 S C 1.543 176.133 174.600 -0.016 0.000 1.326 219 S CA -0.207 57.980 58.200 -0.021 0.000 1.024 219 S CB 2.091 65.286 63.200 -0.008 0.000 0.921 219 S HN 0.056 nan 8.310 nan 0.000 0.527 220 A N 2.182 125.000 122.820 -0.003 0.000 1.940 220 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 220 A C 1.607 179.202 177.584 0.017 0.000 1.176 220 A CA 1.491 53.530 52.037 0.003 0.000 0.631 220 A CB -0.875 18.129 19.000 0.007 0.000 0.814 220 A HN 0.945 nan 8.150 nan 0.000 0.446 221 N N 0.268 118.988 118.700 0.034 0.000 2.320 221 N HA 0.150 4.890 4.740 -0.001 0.000 0.237 221 N C 0.637 176.198 175.510 0.085 0.000 1.129 221 N CA 0.420 53.510 53.050 0.068 0.000 0.854 221 N CB 0.343 38.881 38.487 0.086 0.000 1.083 221 N HN 0.355 nan 8.380 nan 0.000 0.504 222 G N 0.806 109.616 108.800 0.017 0.000 2.594 222 G HA2 0.211 4.171 3.960 -0.001 0.000 0.243 222 G HA3 0.211 4.171 3.960 -0.001 0.000 0.243 222 G C 0.360 175.229 174.900 -0.052 0.000 1.229 222 G CA -0.418 44.642 45.100 -0.066 0.000 0.843 222 G HN 0.344 nan 8.290 nan 0.000 0.578 223 F N -0.540 119.274 119.950 -0.228 0.000 2.712 223 F HA 0.457 4.983 4.527 -0.001 0.000 0.297 223 F C 0.701 176.367 175.800 -0.224 0.000 1.114 223 F CA -0.848 56.977 58.000 -0.292 0.000 1.305 223 F CB -0.004 38.597 39.000 -0.664 0.000 1.086 223 F HN 0.127 nan 8.300 nan 0.000 0.599 224 I N 2.814 122.886 120.570 -0.831 0.000 2.517 224 I HA 0.086 4.256 4.170 -0.001 0.000 0.285 224 I C 0.350 176.311 176.117 -0.259 0.000 1.106 224 I CA 0.303 61.287 61.300 -0.526 0.000 1.402 224 I CB 0.752 38.408 38.000 -0.572 0.000 1.399 224 I HN 0.237 nan 8.210 nan 0.000 0.535 225 N N 4.533 123.149 118.700 -0.139 0.000 2.368 225 N HA 0.069 4.808 4.740 -0.001 0.000 0.178 225 N C -0.239 175.145 175.510 -0.211 0.000 1.021 225 N CA 0.638 53.639 53.050 -0.081 0.000 0.875 225 N CB 0.318 38.855 38.487 0.083 0.000 1.020 225 N HN 0.427 nan 8.380 nan 0.000 0.433 226 K N 0.592 120.748 120.400 -0.408 0.000 2.477 226 K HA 0.469 4.788 4.320 -0.001 0.000 0.255 226 K C -1.245 174.998 176.600 -0.596 0.000 0.952 226 K CA -0.414 55.424 56.287 -0.748 0.000 0.826 226 K CB 2.712 34.161 32.500 -1.751 0.000 1.331 226 K HN -0.065 nan 8.250 nan 0.000 0.437 227 I N 2.573 122.882 120.570 -0.435 0.000 2.465 227 I HA 0.388 4.558 4.170 -0.001 0.000 0.291 227 I C -0.872 175.164 176.117 -0.136 0.000 1.014 227 I CA -1.119 60.060 61.300 -0.202 0.000 1.093 227 I CB 1.398 39.322 38.000 -0.126 0.000 1.267 227 I HN 0.536 nan 8.210 nan 0.000 0.431 228 Y N 4.147 124.251 120.300 -0.327 0.000 2.446 228 Y HA 0.618 5.168 4.550 -0.001 0.000 0.345 228 Y C -1.493 174.308 175.900 -0.166 0.000 0.984 228 Y CA -1.320 56.642 58.100 -0.229 0.000 1.058 228 Y CB 1.311 39.652 38.460 -0.198 0.000 1.220 228 Y HN 0.455 nan 8.280 nan 0.000 0.455 229 Y N 5.061 125.303 120.300 -0.096 0.000 2.331 229 Y HA 0.474 5.023 4.550 -0.001 0.000 0.338 229 Y C -1.582 174.354 175.900 0.059 0.000 0.976 229 Y CA -1.378 56.674 58.100 -0.080 0.000 1.137 229 Y CB 0.947 39.399 38.460 -0.014 0.000 1.172 229 Y HN 0.799 nan 8.280 nan 0.000 0.478 230 W N 4.160 125.188 121.300 -0.453 0.000 2.554 230 W HA 0.828 5.487 4.660 -0.001 0.000 0.324 230 W C -1.697 174.550 176.519 -0.454 0.000 1.018 230 W CA -2.094 55.059 57.345 -0.319 0.000 1.243 230 W CB 0.420 29.730 29.460 -0.250 0.000 1.345 230 W HN 0.407 nan 8.180 nan 0.000 0.441 231 S N 1.189 116.876 115.700 -0.023 0.000 2.618 231 S HA 0.803 5.273 4.470 -0.001 0.000 0.277 231 S C -1.483 173.243 174.600 0.210 0.000 1.138 231 S CA -0.819 57.439 58.200 0.097 0.000 0.844 231 S CB 2.361 65.485 63.200 -0.126 0.000 1.127 231 S HN 0.310 nan 8.310 nan 0.000 0.474 232 V N 1.954 121.993 119.914 0.209 0.000 2.524 232 V HA 0.430 4.550 4.120 -0.001 0.000 0.297 232 V C -0.923 175.274 176.094 0.172 0.000 1.035 232 V CA -0.509 61.911 62.300 0.201 0.000 0.867 232 V CB 1.916 33.858 31.823 0.198 0.000 1.004 232 V HN 0.919 nan 8.190 nan 0.000 0.426 233 D N 1.882 122.392 120.400 0.184 0.000 2.489 233 D HA 0.189 4.828 4.640 -0.001 0.000 0.231 233 D C 0.484 176.897 176.300 0.189 0.000 1.114 233 D CA 0.266 54.432 54.000 0.278 0.000 0.842 233 D CB 0.932 41.984 40.800 0.421 0.000 1.133 233 D HN 0.437 nan 8.370 nan 0.000 0.506 234 K N 0.561 121.023 120.400 0.104 0.000 2.098 234 K HA 0.351 4.670 4.320 -0.001 0.000 0.258 234 K C 1.148 177.751 176.600 0.004 0.000 0.973 234 K CA -0.596 55.715 56.287 0.041 0.000 0.898 234 K CB 2.846 35.360 32.500 0.025 0.000 1.057 234 K HN -0.325 nan 8.250 nan 0.000 0.447 235 V N 1.148 121.047 119.914 -0.025 0.000 2.287 235 V HA -0.315 3.804 4.120 -0.001 0.000 0.248 235 V C 2.404 178.443 176.094 -0.091 0.000 1.053 235 V CA 2.543 64.802 62.300 -0.068 0.000 1.027 235 V CB -0.737 31.044 31.823 -0.071 0.000 0.646 235 V HN 1.002 nan 8.190 nan 0.000 0.447 236 S N -0.398 115.266 115.700 -0.060 0.000 2.359 236 S HA -0.292 4.178 4.470 -0.001 0.000 0.224 236 S C 2.103 176.665 174.600 -0.063 0.000 1.035 236 S CA 2.259 60.425 58.200 -0.057 0.000 1.018 236 S CB -0.999 62.182 63.200 -0.031 0.000 0.876 236 S HN 0.596 nan 8.310 nan 0.000 0.448 237 T N 0.808 115.333 114.554 -0.049 0.000 2.951 237 T HA -0.033 4.317 4.350 -0.001 0.000 0.268 237 T C 1.759 176.403 174.700 -0.093 0.000 1.073 237 T CA 1.815 63.877 62.100 -0.064 0.000 1.134 237 T CB -1.074 67.779 68.868 -0.025 0.000 0.884 237 T HN 0.577 nan 8.240 nan 0.000 0.479 238 T N 1.753 116.260 114.554 -0.078 0.000 2.737 238 T HA -0.019 4.330 4.350 -0.001 0.000 0.265 238 T C 1.980 176.580 174.700 -0.166 0.000 1.038 238 T CA 1.207 63.248 62.100 -0.099 0.000 1.144 238 T CB -0.171 68.647 68.868 -0.083 0.000 0.866 238 T HN 0.460 nan 8.240 nan 0.000 0.434 239 K N 1.160 121.432 120.400 -0.213 0.000 2.063 239 K HA -0.031 4.288 4.320 -0.001 0.000 0.208 239 K C 2.655 179.240 176.600 -0.025 0.000 1.048 239 K CA 1.278 57.423 56.287 -0.236 0.000 0.928 239 K CB -0.313 31.995 32.500 -0.320 0.000 0.713 239 K HN 0.289 nan 8.250 nan 0.000 0.442 240 A N 1.462 124.244 122.820 -0.063 0.000 1.902 240 A HA -0.106 4.214 4.320 -0.001 0.000 0.217 240 A C 2.365 179.875 177.584 -0.122 0.000 1.181 240 A CA 1.801 53.800 52.037 -0.062 0.000 0.623 240 A CB -0.616 18.332 19.000 -0.087 0.000 0.818 240 A HN 0.341 nan 8.150 nan 0.000 0.443 241 A N -0.165 122.540 122.820 -0.192 0.000 1.873 241 A HA -0.024 4.295 4.320 -0.001 0.000 0.215 241 A C 2.177 179.645 177.584 -0.193 0.000 1.186 241 A CA 1.450 53.343 52.037 -0.241 0.000 0.616 241 A CB -0.658 18.188 19.000 -0.257 0.000 0.823 241 A HN 0.459 nan 8.150 nan 0.000 0.442 242 L N -0.330 120.747 121.223 -0.244 0.000 2.012 242 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 242 L C 2.089 178.781 176.870 -0.296 0.000 1.073 242 L CA 1.645 56.199 54.840 -0.477 0.000 0.748 242 L CB -0.729 40.842 42.059 -0.813 0.000 0.891 242 L HN 0.326 nan 8.230 nan 0.000 0.431 243 D N -0.715 119.653 120.400 -0.054 0.000 2.218 243 D HA -0.159 4.480 4.640 -0.001 0.000 0.204 243 D C 2.121 178.448 176.300 0.045 0.000 0.976 243 D CA 0.978 55.035 54.000 0.094 0.000 0.853 243 D CB -0.043 40.835 40.800 0.131 0.000 0.939 243 D HN 0.140 nan 8.370 nan 0.000 0.481 244 V N -0.404 119.499 119.914 -0.019 0.000 3.129 244 V HA 0.125 4.244 4.120 -0.001 0.000 0.259 244 V C 1.334 177.427 176.094 -0.002 0.000 1.116 244 V CA 1.447 63.736 62.300 -0.018 0.000 1.127 244 V CB 0.058 31.848 31.823 -0.056 0.000 0.742 244 V HN 0.421 nan 8.190 nan 0.000 0.474 245 G N 0.087 108.883 108.800 -0.007 0.000 2.141 245 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.164 245 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.164 245 G C 0.124 175.016 174.900 -0.014 0.000 1.009 245 G CA 0.105 45.222 45.100 0.029 0.000 0.677 245 G HN 1.315 nan 8.290 nan 0.000 0.508 246 V N -2.045 117.834 119.914 -0.057 0.000 2.963 246 V HA 0.511 4.630 4.120 -0.001 0.000 0.306 246 V C 1.004 177.055 176.094 -0.072 0.000 1.077 246 V CA 0.713 62.978 62.300 -0.057 0.000 1.124 246 V CB 1.254 33.061 31.823 -0.027 0.000 0.987 246 V HN 0.130 nan 8.190 nan 0.000 0.487 247 D N 2.520 122.862 120.400 -0.096 0.000 2.346 247 D HA 0.240 4.879 4.640 -0.001 0.000 0.206 247 D C 0.733 177.048 176.300 0.024 0.000 1.001 247 D CA 1.347 55.304 54.000 -0.072 0.000 0.871 247 D CB 0.959 41.628 40.800 -0.219 0.000 0.943 247 D HN 0.907 nan 8.370 nan 0.000 0.518 248 G N 0.492 109.288 108.800 -0.007 0.000 2.706 248 G HA2 0.515 4.475 3.960 -0.001 0.000 0.297 248 G HA3 0.515 4.475 3.960 -0.001 0.000 0.297 248 G C -1.318 173.684 174.900 0.171 0.000 1.403 248 G CA -0.391 44.780 45.100 0.119 0.000 0.954 248 G HN -0.102 nan 8.290 nan 0.000 0.500 249 I N 1.918 122.617 120.570 0.214 0.000 2.447 249 I HA 0.379 4.548 4.170 -0.001 0.000 0.287 249 I C -0.154 176.123 176.117 0.267 0.000 1.023 249 I CA -0.690 60.739 61.300 0.214 0.000 1.083 249 I CB 1.697 39.779 38.000 0.137 0.000 1.245 249 I HN 0.525 nan 8.210 nan 0.000 0.434 250 M N 5.644 125.426 119.600 0.302 0.000 2.188 250 M HA 0.469 4.948 4.480 -0.001 0.000 0.357 250 M C -0.479 175.951 176.300 0.217 0.000 1.204 250 M CA 0.311 55.800 55.300 0.314 0.000 1.095 250 M CB 1.228 34.090 32.600 0.438 0.000 1.604 250 M HN 0.723 nan 8.290 nan 0.000 0.464 251 T N 2.400 117.067 114.554 0.189 0.000 2.889 251 T HA 0.368 4.717 4.350 -0.001 0.000 0.315 251 T C 0.054 174.806 174.700 0.087 0.000 1.291 251 T CA -0.819 61.361 62.100 0.133 0.000 1.028 251 T CB 1.168 70.133 68.868 0.161 0.000 1.235 251 T HN 0.811 nan 8.240 nan 0.000 0.491 252 N N 1.370 120.017 118.700 -0.088 0.000 2.422 252 N HA 0.074 4.813 4.740 -0.001 0.000 0.181 252 N C -0.781 174.433 175.510 -0.494 0.000 1.080 252 N CA 0.701 53.536 53.050 -0.359 0.000 0.893 252 N CB 0.262 38.278 38.487 -0.786 0.000 0.973 252 N HN 0.577 nan 8.380 nan 0.000 0.456 253 Y N -0.798 119.644 120.300 0.236 0.000 2.592 253 Y HA 0.364 4.914 4.550 -0.001 0.000 0.354 253 Y C -1.961 174.019 175.900 0.134 0.000 1.063 253 Y CA -2.135 56.057 58.100 0.153 0.000 1.205 253 Y CB 1.510 40.022 38.460 0.087 0.000 1.106 253 Y HN -0.107 nan 8.280 nan 0.000 0.649 254 P HA -0.182 nan 4.420 nan 0.000 0.219 254 P C 1.259 178.637 177.300 0.130 0.000 1.146 254 P CA 1.626 64.837 63.100 0.186 0.000 0.808 254 P CB 0.333 32.151 31.700 0.195 0.000 0.779 255 N N -0.559 118.213 118.700 0.120 0.000 2.289 255 N HA -0.097 4.642 4.740 -0.001 0.000 0.184 255 N C 1.427 176.973 175.510 0.061 0.000 1.016 255 N CA 1.115 54.207 53.050 0.070 0.000 0.872 255 N CB -1.270 37.246 38.487 0.049 0.000 0.973 255 N HN 0.069 nan 8.380 nan 0.000 0.433 256 V N 1.479 121.448 119.914 0.092 0.000 2.261 256 V HA -0.196 3.923 4.120 -0.001 0.000 0.246 256 V C 2.573 178.681 176.094 0.023 0.000 1.047 256 V CA 1.342 63.675 62.300 0.056 0.000 1.015 256 V CB -0.718 31.157 31.823 0.087 0.000 0.642 256 V HN 0.226 nan 8.190 nan 0.000 0.446 257 L N -0.243 121.004 121.223 0.040 0.000 2.083 257 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 257 L C 2.229 179.104 176.870 0.008 0.000 1.083 257 L CA 1.823 56.669 54.840 0.011 0.000 0.752 257 L CB -0.617 41.461 42.059 0.032 0.000 0.899 257 L HN 0.135 nan 8.230 nan 0.000 0.433 258 I N 0.233 120.818 120.570 0.024 0.000 2.163 258 I HA -0.226 3.944 4.170 -0.001 0.000 0.243 258 I C 2.569 178.692 176.117 0.011 0.000 1.085 258 I CA 1.545 62.857 61.300 0.019 0.000 1.347 258 I CB -2.237 35.777 38.000 0.023 0.000 1.044 258 I HN 0.406 nan 8.210 nan 0.000 0.408 259 G N 0.264 109.066 108.800 0.004 0.000 2.418 259 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.217 259 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.217 259 G C 1.868 176.757 174.900 -0.018 0.000 1.158 259 G CA 0.928 46.024 45.100 -0.006 0.000 0.771 259 G HN 0.282 nan 8.290 nan 0.000 0.545 260 V N 1.138 121.023 119.914 -0.048 0.000 2.295 260 V HA -0.146 3.973 4.120 -0.001 0.000 0.246 260 V C 2.904 178.989 176.094 -0.014 0.000 1.049 260 V CA 1.468 63.700 62.300 -0.113 0.000 1.024 260 V CB -0.494 31.201 31.823 -0.213 0.000 0.648 260 V HN 0.351 nan 8.190 nan 0.000 0.447 261 L N -0.516 120.727 121.223 0.033 0.000 2.189 261 L HA -0.237 4.103 4.340 -0.001 0.000 0.214 261 L C 2.413 179.344 176.870 0.102 0.000 1.097 261 L CA 1.610 56.513 54.840 0.104 0.000 0.764 261 L CB -0.552 41.545 42.059 0.065 0.000 0.900 261 L HN 0.346 nan 8.230 nan 0.000 0.436 262 K N -0.351 120.087 120.400 0.063 0.000 2.365 262 K HA 0.021 4.340 4.320 -0.001 0.000 0.197 262 K C 0.330 176.973 176.600 0.073 0.000 1.042 262 K CA 0.146 56.466 56.287 0.055 0.000 0.987 262 K CB 0.142 32.660 32.500 0.030 0.000 0.779 262 K HN 0.356 nan 8.250 nan 0.000 0.484 263 E N 1.766 122.026 120.200 0.100 0.000 2.373 263 E HA 0.024 4.373 4.350 -0.001 0.000 0.267 263 E C -0.341 176.360 176.600 0.169 0.000 1.032 263 E CA -0.316 56.160 56.400 0.126 0.000 0.889 263 E CB 0.887 30.663 29.700 0.128 0.000 0.984 263 E HN 0.121 nan 8.360 nan 0.000 0.425 264 S N 1.247 117.017 115.700 0.115 0.000 2.558 264 S HA 0.250 4.720 4.470 -0.001 0.000 0.288 264 S C 1.232 175.901 174.600 0.115 0.000 1.318 264 S CA -0.167 58.083 58.200 0.083 0.000 1.056 264 S CB 0.848 64.076 63.200 0.048 0.000 0.853 264 S HN 0.915 nan 8.310 nan 0.000 0.505 265 G N 1.255 110.057 108.800 0.003 0.000 2.217 265 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.246 265 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.246 265 G C 0.299 174.930 174.900 -0.449 0.000 0.990 265 G CA 0.578 45.583 45.100 -0.158 0.000 0.627 265 G HN 0.759 nan 8.290 nan 0.000 0.522 266 Y N 0.390 120.723 120.300 0.055 0.000 2.723 266 Y HA 0.152 4.702 4.550 -0.001 0.000 0.272 266 Y C 2.256 178.199 175.900 0.072 0.000 1.142 266 Y CA 0.658 58.857 58.100 0.165 0.000 1.217 266 Y CB -0.294 38.300 38.460 0.224 0.000 1.391 266 Y HN 0.309 nan 8.280 nan 0.000 0.479 267 N N 0.505 119.297 118.700 0.154 0.000 2.453 267 N HA -0.156 4.584 4.740 -0.001 0.000 0.183 267 N C 0.701 176.197 175.510 -0.024 0.000 1.041 267 N CA 1.711 54.803 53.050 0.069 0.000 0.900 267 N CB -0.578 37.946 38.487 0.061 0.000 0.961 267 N HN 0.497 nan 8.380 nan 0.000 0.443 268 D N -0.365 119.981 120.400 -0.090 0.000 2.348 268 D HA -0.031 4.608 4.640 -0.001 0.000 0.211 268 D C 0.898 177.055 176.300 -0.238 0.000 0.998 268 D CA 0.594 54.512 54.000 -0.136 0.000 0.873 268 D CB -0.000 40.723 40.800 -0.128 0.000 0.925 268 D HN 0.349 nan 8.370 nan 0.000 0.524 269 K N -1.400 118.739 120.400 -0.434 0.000 2.474 269 K HA 0.155 4.474 4.320 -0.001 0.000 0.204 269 K C -0.505 175.612 176.600 -0.805 0.000 1.220 269 K CA 0.092 55.915 56.287 -0.772 0.000 0.966 269 K CB 0.983 32.667 32.500 -1.360 0.000 1.049 269 K HN 0.016 nan 8.250 nan 0.000 0.554 270 Y N 0.990 121.261 120.300 -0.048 0.000 2.524 270 Y HA 0.465 5.014 4.550 -0.001 0.000 0.347 270 Y C -0.518 175.346 175.900 -0.061 0.000 1.005 270 Y CA -1.504 56.553 58.100 -0.072 0.000 1.025 270 Y CB 1.548 40.002 38.460 -0.011 0.000 1.275 270 Y HN -0.128 nan 8.280 nan 0.000 0.460 271 R N 0.779 121.309 120.500 0.050 0.000 2.739 271 R HA 0.714 5.053 4.340 -0.001 0.000 0.271 271 R C -2.074 174.182 176.300 -0.074 0.000 1.010 271 R CA -1.198 54.896 56.100 -0.010 0.000 0.897 271 R CB 1.556 31.831 30.300 -0.041 0.000 1.236 271 R HN 0.561 nan 8.270 nan 0.000 0.466 272 L N 2.016 123.189 121.223 -0.084 0.000 2.418 272 L HA 0.341 4.681 4.340 -0.001 0.000 0.274 272 L C 0.042 176.757 176.870 -0.258 0.000 1.135 272 L CA 0.412 55.162 54.840 -0.150 0.000 0.870 272 L CB 0.747 42.751 42.059 -0.092 0.000 1.154 272 L HN 0.870 nan 8.230 nan 0.000 0.462 273 A N 3.813 126.337 122.820 -0.493 0.000 2.531 273 A HA 0.435 4.755 4.320 -0.001 0.000 0.236 273 A C 0.536 177.859 177.584 -0.436 0.000 1.062 273 A CA 0.498 52.097 52.037 -0.729 0.000 0.760 273 A CB -0.383 17.494 19.000 -1.872 0.000 0.995 273 A HN 0.880 nan 8.150 nan 0.000 0.501 274 T N -0.898 113.499 114.554 -0.263 0.000 2.905 274 T HA 0.407 4.756 4.350 -0.001 0.000 0.283 274 T C 0.777 175.496 174.700 0.031 0.000 1.031 274 T CA -0.108 61.953 62.100 -0.066 0.000 1.002 274 T CB 0.448 69.313 68.868 -0.004 0.000 1.200 274 T HN 0.569 nan 8.240 nan 0.000 0.560 275 Y N 0.659 120.979 120.300 0.034 0.000 2.241 275 Y HA -0.095 4.455 4.550 -0.001 0.000 0.286 275 Y C 1.790 177.762 175.900 0.120 0.000 1.166 275 Y CA 1.958 60.131 58.100 0.122 0.000 1.203 275 Y CB -0.419 38.127 38.460 0.144 0.000 0.977 275 Y HN 0.653 nan 8.280 nan 0.000 0.529 276 D N -0.053 120.384 120.400 0.061 0.000 2.349 276 D HA -0.055 4.585 4.640 -0.001 0.000 0.224 276 D C -0.381 175.890 176.300 -0.049 0.000 1.029 276 D CA 0.571 54.564 54.000 -0.012 0.000 0.879 276 D CB -0.173 40.664 40.800 0.061 0.000 0.906 276 D HN 0.391 nan 8.370 nan 0.000 0.528 277 D N 1.584 121.950 120.400 -0.058 0.000 2.393 277 D HA -0.004 4.635 4.640 -0.001 0.000 0.232 277 D C 0.316 176.600 176.300 -0.028 0.000 1.192 277 D CA -0.261 53.731 54.000 -0.013 0.000 0.882 277 D CB 0.416 41.179 40.800 -0.061 0.000 1.038 277 D HN -0.099 nan 8.370 nan 0.000 0.499 278 N N 3.862 122.485 118.700 -0.128 0.000 2.414 278 N HA -0.031 4.708 4.740 -0.001 0.000 0.268 278 N C -1.518 173.736 175.510 -0.428 0.000 1.286 278 N CA -1.316 51.507 53.050 -0.378 0.000 0.896 278 N CB 0.979 39.339 38.487 -0.212 0.000 1.093 278 N HN 0.150 nan 8.380 nan 0.000 0.480 279 P HA -0.028 nan 4.420 nan 0.000 0.237 279 P C 0.254 177.274 177.300 -0.467 0.000 1.178 279 P CA 0.968 63.486 63.100 -0.970 0.000 0.766 279 P CB -0.135 30.637 31.700 -1.545 0.000 0.876 280 W N 0.439 121.572 121.300 -0.279 0.000 3.278 280 W HA 0.263 4.922 4.660 -0.001 0.000 0.308 280 W C 0.737 177.196 176.519 -0.100 0.000 1.253 280 W CA -0.730 56.498 57.345 -0.195 0.000 1.759 280 W CB 0.397 29.580 29.460 -0.461 0.000 1.093 280 W HN -0.027 nan 8.180 nan 0.000 0.648 281 E N 1.676 121.911 120.200 0.058 0.000 2.146 281 E HA 0.155 4.505 4.350 -0.001 0.000 0.282 281 E C -0.147 176.488 176.600 0.058 0.000 0.989 281 E CA -0.302 56.136 56.400 0.063 0.000 0.799 281 E CB 0.946 30.671 29.700 0.042 0.000 1.088 281 E HN -0.250 nan 8.360 nan 0.000 0.397 282 T N 4.883 119.464 114.554 0.046 0.000 2.902 282 T HA -0.023 4.326 4.350 -0.001 0.000 0.301 282 T C -0.099 174.648 174.700 0.078 0.000 1.012 282 T CA -0.028 62.090 62.100 0.030 0.000 1.151 282 T CB -0.103 68.760 68.868 -0.009 0.000 0.946 282 T HN 0.333 nan 8.240 nan 0.000 0.542 283 F N 4.101 124.036 119.950 -0.025 0.000 2.541 283 F HA 0.235 4.761 4.527 -0.001 0.000 0.378 283 F C 0.584 176.379 175.800 -0.008 0.000 1.068 283 F CA -0.459 57.541 58.000 -0.001 0.000 1.199 283 F CB 0.200 39.211 39.000 0.019 0.000 1.091 283 F HN 0.353 nan 8.300 nan 0.000 0.555 284 K N 6.943 126.926 120.400 -0.695 0.000 2.263 284 K HA 0.249 4.569 4.320 -0.001 0.000 0.272 284 K C -0.148 175.853 176.600 -1.000 0.000 1.033 284 K CA -0.729 55.202 56.287 -0.595 0.000 0.884 284 K CB 0.758 33.066 32.500 -0.321 0.000 1.107 284 K HN 0.694 nan 8.250 nan 0.000 0.460 285 N N 0.000 118.299 118.700 -0.669 0.000 1.763 285 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 285 N CA 0.000 52.767 53.050 -0.471 0.000 0.885 285 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 285 N HN 0.000 nan 8.380 nan 0.000 0.667