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 2b8w_1_A DATA FIRST_RESID 6 DATA SEQUENCE HMTGPMCLIE NTNGRLMANP EALKILSAIT QPMVVVAIVG LYRTGKSYLM DATA SEQUENCE NKLAGKKKGF SLGSTVQSHT KGIWMWCVPH PKKPGHILVL LDTEGLGDVE DATA SEQUENCE KGDNQNDSWI FALAVLLSST FVYNSIGTIN QQAMDQLYYV TELTHRIRSK DATA SEQUENCE SXXXXXXXXX XXXXXXVSFF PDFVWTLRDF SLDLEADGQP LTPDEYLTYS DATA SEQUENCE LKLKKGTSQK DETFNLPRLC IRKFFPKKKC FVFDRPVHRR KLAQLEKLQD DATA SEQUENCE EELDPEFVQQ VADFCSYIFS NSKTKTLSGG IQVNGPRLES LVLTYVNAIS DATA SEQUENCE SGD 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.385 175.328 0.096 0.000 0.993 6 H CA 0.000 56.081 56.048 0.055 0.000 1.023 6 H CB 0.000 29.791 29.762 0.048 0.000 1.292 7 M N 2.163 121.978 119.600 0.358 0.000 2.269 7 M HA 0.006 4.486 4.480 -0.002 0.000 0.350 7 M C 1.313 177.832 176.300 0.366 0.000 1.429 7 M CA 0.561 56.051 55.300 0.316 0.000 1.063 7 M CB 0.730 33.562 32.600 0.386 0.000 1.841 7 M HN 0.619 nan 8.290 nan 0.000 0.455 8 T N -0.126 114.550 114.554 0.205 0.000 2.985 8 T HA 0.223 4.572 4.350 -0.002 0.000 0.266 8 T C 0.773 175.546 174.700 0.121 0.000 1.076 8 T CA 0.563 62.772 62.100 0.181 0.000 1.135 8 T CB 0.007 68.923 68.868 0.080 0.000 0.890 8 T HN 0.789 nan 8.240 nan 0.000 0.480 9 G N 1.295 110.008 108.800 -0.146 0.000 2.660 9 G HA2 0.607 4.567 3.960 -0.002 0.000 0.290 9 G HA3 0.607 4.567 3.960 -0.002 0.000 0.290 9 G C -3.329 170.953 174.900 -1.030 0.000 1.432 9 G CA -1.503 43.131 45.100 -0.777 0.000 0.807 9 G HN 0.008 nan 8.290 nan 0.000 0.485 10 P HA 0.438 nan 4.420 nan 0.000 0.274 10 P C -0.411 176.863 177.300 -0.043 0.000 1.256 10 P CA -0.136 62.569 63.100 -0.657 0.000 0.795 10 P CB 1.161 32.468 31.700 -0.656 0.000 1.038 11 M N -1.024 118.627 119.600 0.085 0.000 2.575 11 M HA 0.429 4.908 4.480 -0.002 0.000 0.284 11 M C -0.900 175.074 176.300 -0.544 0.000 1.253 11 M CA -1.089 54.120 55.300 -0.152 0.000 0.861 11 M CB 1.671 34.175 32.600 -0.160 0.000 1.733 11 M HN 0.175 nan 8.290 nan 0.000 0.462 12 C N 2.635 121.136 119.300 -1.332 0.000 2.638 12 C HA 0.200 4.659 4.460 -0.002 0.000 0.410 12 C C 1.467 176.150 174.990 -0.513 0.000 1.404 12 C CA -0.227 58.003 59.018 -1.313 0.000 1.651 12 C CB -0.547 26.491 27.740 -1.171 0.000 2.495 12 C HN 0.869 nan 8.230 nan 0.000 0.606 13 L N 6.769 127.816 121.223 -0.294 0.000 2.130 13 L HA 0.483 4.822 4.340 -0.002 0.000 0.200 13 L C 0.573 177.390 176.870 -0.088 0.000 1.075 13 L CA 1.660 56.433 54.840 -0.112 0.000 0.768 13 L CB -0.105 41.957 42.059 0.005 0.000 0.933 13 L HN 0.696 nan 8.230 nan 0.000 0.451 14 I N 0.645 121.175 120.570 -0.066 0.000 2.411 14 I HA 0.216 4.385 4.170 -0.002 0.000 0.284 14 I C -0.288 175.810 176.117 -0.032 0.000 1.012 14 I CA -0.412 60.874 61.300 -0.022 0.000 1.119 14 I CB 1.437 39.463 38.000 0.043 0.000 1.261 14 I HN 0.117 nan 8.210 nan 0.000 0.448 15 E N 4.306 124.477 120.200 -0.047 0.000 2.390 15 E HA 0.150 4.499 4.350 -0.002 0.000 0.261 15 E C -0.278 176.336 176.600 0.023 0.000 1.076 15 E CA -0.268 56.115 56.400 -0.028 0.000 0.905 15 E CB 0.699 30.374 29.700 -0.040 0.000 0.984 15 E HN 0.314 nan 8.360 nan 0.000 0.427 16 N N 1.204 119.932 118.700 0.047 0.000 2.648 16 N HA 0.162 4.901 4.740 -0.002 0.000 0.261 16 N C -1.948 173.597 175.510 0.058 0.000 1.138 16 N CA -0.286 52.804 53.050 0.066 0.000 0.804 16 N CB 1.179 39.722 38.487 0.093 0.000 1.237 16 N HN 0.232 nan 8.380 nan 0.000 0.532 17 T N 2.016 116.597 114.554 0.045 0.000 2.815 17 T HA 0.373 4.722 4.350 -0.002 0.000 0.289 17 T C -0.077 174.646 174.700 0.040 0.000 1.000 17 T CA -0.637 61.486 62.100 0.039 0.000 0.958 17 T CB 0.220 69.104 68.868 0.027 0.000 0.944 17 T HN 0.579 nan 8.240 nan 0.000 0.442 18 N N 2.212 120.937 118.700 0.042 0.000 2.705 18 N HA -0.239 4.500 4.740 -0.002 0.000 0.255 18 N C 1.123 176.662 175.510 0.048 0.000 1.008 18 N CA 0.561 53.635 53.050 0.040 0.000 0.742 18 N CB -0.894 37.611 38.487 0.031 0.000 0.906 18 N HN 1.216 nan 8.380 nan 0.000 0.541 19 G N -1.071 107.768 108.800 0.064 0.000 2.179 19 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.260 19 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.260 19 G C 0.178 175.130 174.900 0.086 0.000 0.977 19 G CA 0.541 45.694 45.100 0.088 0.000 0.641 19 G HN 0.397 nan 8.290 nan 0.000 0.533 20 R N 0.075 120.609 120.500 0.056 0.000 2.255 20 R HA 0.726 5.065 4.340 -0.002 0.000 0.326 20 R C 0.187 176.505 176.300 0.031 0.000 0.986 20 R CA -0.548 55.571 56.100 0.031 0.000 0.847 20 R CB 0.695 31.004 30.300 0.015 0.000 1.111 20 R HN 0.263 nan 8.270 nan 0.000 0.452 21 L N 5.105 126.336 121.223 0.014 0.000 2.275 21 L HA 0.569 4.908 4.340 -0.002 0.000 0.288 21 L C -0.061 176.801 176.870 -0.012 0.000 1.046 21 L CA -0.232 54.617 54.840 0.014 0.000 0.805 21 L CB 0.874 42.946 42.059 0.023 0.000 1.193 21 L HN 0.427 nan 8.230 nan 0.000 0.426 22 M N 2.449 122.045 119.600 -0.007 0.000 2.446 22 M HA 0.625 5.104 4.480 -0.002 0.000 0.294 22 M C -0.619 175.669 176.300 -0.021 0.000 1.158 22 M CA -0.723 54.566 55.300 -0.018 0.000 0.899 22 M CB 2.095 34.683 32.600 -0.020 0.000 1.687 22 M HN 0.511 nan 8.290 nan 0.000 0.455 23 A N 2.249 125.055 122.820 -0.023 0.000 2.440 23 A HA 0.306 4.626 4.320 -0.002 0.000 0.251 23 A C -0.094 177.464 177.584 -0.043 0.000 1.089 23 A CA -0.253 51.767 52.037 -0.027 0.000 0.779 23 A CB -0.012 18.976 19.000 -0.020 0.000 1.022 23 A HN 0.828 nan 8.150 nan 0.000 0.492 24 N N 3.078 121.741 118.700 -0.063 0.000 2.399 24 N HA 0.218 4.957 4.740 -0.002 0.000 0.259 24 N C -1.902 173.573 175.510 -0.058 0.000 1.160 24 N CA -2.107 50.896 53.050 -0.079 0.000 0.946 24 N CB 0.912 39.321 38.487 -0.132 0.000 1.156 24 N HN 0.197 nan 8.380 nan 0.000 0.489 25 P HA -0.134 nan 4.420 nan 0.000 0.216 25 P C 0.840 178.120 177.300 -0.033 0.000 1.150 25 P CA 1.078 64.157 63.100 -0.035 0.000 0.843 25 P CB 0.420 32.102 31.700 -0.030 0.000 0.787 26 E N -0.495 119.679 120.200 -0.043 0.000 2.077 26 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 26 E C 2.068 178.647 176.600 -0.034 0.000 0.989 26 E CA 1.486 57.863 56.400 -0.039 0.000 0.800 26 E CB -0.886 28.784 29.700 -0.050 0.000 0.746 26 E HN 0.175 nan 8.360 nan 0.000 0.452 27 A N 1.207 123.997 122.820 -0.050 0.000 1.873 27 A HA -0.110 4.209 4.320 -0.002 0.000 0.215 27 A C 2.410 179.988 177.584 -0.009 0.000 1.186 27 A CA 0.965 52.982 52.037 -0.034 0.000 0.616 27 A CB -0.721 18.243 19.000 -0.059 0.000 0.823 27 A HN 0.179 nan 8.150 nan 0.000 0.442 28 L N -0.510 120.705 121.223 -0.015 0.000 2.042 28 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 28 L C 2.671 179.541 176.870 -0.000 0.000 1.076 28 L CA 1.977 56.813 54.840 -0.006 0.000 0.749 28 L CB -0.521 41.529 42.059 -0.014 0.000 0.893 28 L HN 0.444 nan 8.230 nan 0.000 0.432 29 K N 0.775 121.173 120.400 -0.004 0.000 2.057 29 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 29 K C 2.117 178.726 176.600 0.015 0.000 1.049 29 K CA 1.401 57.689 56.287 0.002 0.000 0.931 29 K CB -0.093 32.405 32.500 -0.004 0.000 0.714 29 K HN 0.237 nan 8.250 nan 0.000 0.440 30 I N 1.247 121.830 120.570 0.022 0.000 2.226 30 I HA -0.314 3.855 4.170 -0.002 0.000 0.245 30 I C 2.210 178.358 176.117 0.053 0.000 1.100 30 I CA 1.037 62.365 61.300 0.046 0.000 1.374 30 I CB -0.150 37.884 38.000 0.056 0.000 1.057 30 I HN 0.180 nan 8.210 nan 0.000 0.413 31 L N 0.286 121.533 121.223 0.039 0.000 2.079 31 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 31 L C 2.681 179.568 176.870 0.028 0.000 1.081 31 L CA 1.794 56.655 54.840 0.036 0.000 0.752 31 L CB -0.659 41.418 42.059 0.029 0.000 0.896 31 L HN 0.396 nan 8.230 nan 0.000 0.433 32 S N -0.574 115.139 115.700 0.021 0.000 2.515 32 S HA 0.009 4.478 4.470 -0.002 0.000 0.231 32 S C 1.807 176.418 174.600 0.018 0.000 0.987 32 S CA 0.559 58.766 58.200 0.012 0.000 0.936 32 S CB -0.008 63.194 63.200 0.004 0.000 0.766 32 S HN 0.329 nan 8.310 nan 0.000 0.528 33 A N 0.914 123.754 122.820 0.033 0.000 2.195 33 A HA 0.480 4.799 4.320 -0.002 0.000 0.210 33 A C 0.838 178.456 177.584 0.057 0.000 1.165 33 A CA -0.147 51.915 52.037 0.042 0.000 0.806 33 A CB -0.265 18.765 19.000 0.050 0.000 0.847 33 A HN 0.583 nan 8.150 nan 0.000 0.482 34 I N 1.813 122.417 120.570 0.056 0.000 2.281 34 I HA 0.069 4.238 4.170 -0.002 0.000 0.293 34 I C 1.451 177.580 176.117 0.020 0.000 1.085 34 I CA -0.005 61.326 61.300 0.051 0.000 1.257 34 I CB 1.273 39.289 38.000 0.027 0.000 1.430 34 I HN 0.294 nan 8.210 nan 0.000 0.489 35 T N 1.126 115.690 114.554 0.017 0.000 3.088 35 T HA 0.057 4.406 4.350 -0.002 0.000 0.259 35 T C 0.769 175.455 174.700 -0.024 0.000 1.122 35 T CA 0.051 62.149 62.100 -0.003 0.000 1.095 35 T CB -0.091 68.776 68.868 -0.002 0.000 0.930 35 T HN 0.457 nan 8.240 nan 0.000 0.508 36 Q N 2.713 122.494 119.800 -0.031 0.000 2.354 36 Q HA 0.384 4.723 4.340 -0.002 0.000 0.244 36 Q C -2.511 173.440 176.000 -0.083 0.000 0.969 36 Q CA -2.140 53.618 55.803 -0.075 0.000 0.885 36 Q CB 0.435 29.128 28.738 -0.074 0.000 1.241 36 Q HN 0.230 nan 8.270 nan 0.000 0.461 37 P HA 0.010 nan 4.420 nan 0.000 0.272 37 P C -1.012 176.288 177.300 -0.001 0.000 1.223 37 P CA 0.278 63.320 63.100 -0.096 0.000 0.784 37 P CB 0.673 32.260 31.700 -0.189 0.000 0.923 38 M N 1.269 120.919 119.600 0.083 0.000 2.393 38 M HA 0.317 4.796 4.480 -0.002 0.000 0.316 38 M C -0.674 175.732 176.300 0.177 0.000 1.087 38 M CA -1.044 54.331 55.300 0.125 0.000 0.937 38 M CB 2.394 35.048 32.600 0.091 0.000 1.668 38 M HN -0.022 nan 8.290 nan 0.000 0.438 39 V N 4.017 124.056 119.914 0.208 0.000 2.383 39 V HA 0.357 4.476 4.120 -0.002 0.000 0.275 39 V C -0.366 175.828 176.094 0.167 0.000 1.036 39 V CA -0.690 61.727 62.300 0.194 0.000 0.889 39 V CB 1.315 33.288 31.823 0.250 0.000 0.985 39 V HN 0.600 nan 8.190 nan 0.000 0.459 40 V N 6.087 126.100 119.914 0.165 0.000 2.357 40 V HA 0.425 4.544 4.120 -0.002 0.000 0.284 40 V C -0.145 176.055 176.094 0.177 0.000 1.018 40 V CA -0.549 61.853 62.300 0.169 0.000 0.841 40 V CB 1.665 33.595 31.823 0.179 0.000 0.991 40 V HN 0.594 nan 8.190 nan 0.000 0.437 41 V N 4.484 124.492 119.914 0.156 0.000 2.357 41 V HA 0.805 4.924 4.120 -0.002 0.000 0.284 41 V C 0.416 176.587 176.094 0.128 0.000 1.018 41 V CA -0.380 62.001 62.300 0.136 0.000 0.841 41 V CB 1.444 33.319 31.823 0.086 0.000 0.991 41 V HN 0.962 nan 8.190 nan 0.000 0.437 42 A N 5.516 128.421 122.820 0.142 0.000 2.337 42 A HA 0.924 5.243 4.320 -0.002 0.000 0.331 42 A C -0.839 176.689 177.584 -0.093 0.000 1.137 42 A CA -0.644 51.453 52.037 0.101 0.000 0.807 42 A CB 1.325 20.480 19.000 0.257 0.000 1.250 42 A HN 0.852 nan 8.150 nan 0.000 0.468 43 I N 2.008 122.474 120.570 -0.174 0.000 2.465 43 I HA 0.635 4.804 4.170 -0.002 0.000 0.291 43 I C -1.306 174.579 176.117 -0.386 0.000 1.014 43 I CA -0.623 60.455 61.300 -0.369 0.000 1.093 43 I CB 1.713 39.525 38.000 -0.313 0.000 1.267 43 I HN 0.428 nan 8.210 nan 0.000 0.431 44 V N 5.824 125.366 119.914 -0.621 0.000 3.102 44 V HA 1.019 5.138 4.120 -0.002 0.000 0.312 44 V C 0.124 175.676 176.094 -0.904 0.000 1.135 44 V CA -0.184 61.762 62.300 -0.591 0.000 1.022 44 V CB 1.889 33.388 31.823 -0.540 0.000 1.056 44 V HN 0.995 nan 8.190 nan 0.000 0.436 45 G N 0.836 109.200 108.800 -0.726 0.000 2.320 45 G HA2 0.320 4.279 3.960 -0.002 0.000 0.297 45 G HA3 0.320 4.279 3.960 -0.002 0.000 0.297 45 G C -1.512 173.233 174.900 -0.259 0.000 1.344 45 G CA -1.050 43.587 45.100 -0.771 0.000 0.851 45 G HN 0.648 nan 8.290 nan 0.000 0.567 46 L N 0.656 121.828 121.223 -0.085 0.000 2.492 46 L HA 0.220 4.559 4.340 -0.002 0.000 0.280 46 L C 1.045 177.984 176.870 0.116 0.000 1.240 46 L CA -0.469 54.422 54.840 0.084 0.000 0.831 46 L CB 0.291 42.442 42.059 0.154 0.000 1.100 46 L HN 0.743 nan 8.230 nan 0.000 0.505 47 Y N 0.959 121.235 120.300 -0.041 0.000 2.336 47 Y HA 0.306 4.855 4.550 -0.002 0.000 0.331 47 Y C 0.404 176.280 175.900 -0.040 0.000 1.211 47 Y CA -1.467 56.608 58.100 -0.042 0.000 1.346 47 Y CB 0.597 39.048 38.460 -0.015 0.000 1.271 47 Y HN 0.551 nan 8.280 nan 0.000 0.538 48 R N 1.657 122.093 120.500 -0.107 0.000 3.246 48 R HA -0.154 4.185 4.340 -0.002 0.000 0.260 48 R C -0.166 176.040 176.300 -0.158 0.000 1.034 48 R CA 0.874 56.840 56.100 -0.223 0.000 0.691 48 R CB -2.585 27.444 30.300 -0.452 0.000 1.186 48 R HN 0.981 nan 8.270 nan 0.000 0.416 49 T N -1.401 113.087 114.554 -0.110 0.000 3.144 49 T HA 0.334 4.683 4.350 -0.002 0.000 0.290 49 T C 0.997 175.633 174.700 -0.106 0.000 0.966 49 T CA 1.018 63.061 62.100 -0.096 0.000 0.907 49 T CB 0.483 69.300 68.868 -0.085 0.000 1.152 49 T HN 0.792 nan 8.240 nan 0.000 0.532 50 G N 2.089 110.827 108.800 -0.103 0.000 2.132 50 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.234 50 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.234 50 G C 0.884 175.737 174.900 -0.078 0.000 0.989 50 G CA 0.605 45.660 45.100 -0.075 0.000 0.676 50 G HN 0.503 nan 8.290 nan 0.000 0.522 51 K N 0.249 120.573 120.400 -0.127 0.000 2.026 51 K HA -0.014 4.305 4.320 -0.002 0.000 0.208 51 K C 2.612 179.130 176.600 -0.136 0.000 1.048 51 K CA 1.626 57.804 56.287 -0.182 0.000 0.929 51 K CB -0.231 32.137 32.500 -0.220 0.000 0.713 51 K HN 0.323 nan 8.250 nan 0.000 0.439 52 S N 0.273 115.927 115.700 -0.076 0.000 2.402 52 S HA -0.134 4.335 4.470 -0.002 0.000 0.229 52 S C 1.679 176.353 174.600 0.124 0.000 1.021 52 S CA 0.793 58.973 58.200 -0.033 0.000 0.974 52 S CB -0.296 62.911 63.200 0.012 0.000 0.800 52 S HN 0.304 nan 8.310 nan 0.000 0.484 53 Y N 1.905 122.195 120.300 -0.015 0.000 2.181 53 Y HA -0.068 4.481 4.550 -0.001 0.000 0.288 53 Y C 2.010 177.923 175.900 0.021 0.000 1.146 53 Y CA 0.968 59.083 58.100 0.026 0.000 1.164 53 Y CB -0.500 37.960 38.460 0.000 0.000 0.982 53 Y HN 0.185 nan 8.280 nan 0.000 0.515 54 L N -0.550 120.633 121.223 -0.068 0.000 2.093 54 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 54 L C 2.025 178.833 176.870 -0.103 0.000 1.085 54 L CA 1.557 56.259 54.840 -0.230 0.000 0.755 54 L CB -0.656 41.163 42.059 -0.399 0.000 0.904 54 L HN 0.185 nan 8.230 nan 0.000 0.435 55 M N -0.613 118.972 119.600 -0.024 0.000 2.159 55 M HA -0.158 4.321 4.480 -0.002 0.000 0.263 55 M C 1.932 178.401 176.300 0.282 0.000 1.063 55 M CA 1.232 56.600 55.300 0.113 0.000 1.110 55 M CB -1.597 30.978 32.600 -0.042 0.000 1.374 55 M HN 0.308 nan 8.290 nan 0.000 0.411 56 N N 0.627 119.502 118.700 0.292 0.000 2.289 56 N HA -0.113 4.627 4.740 -0.002 0.000 0.184 56 N C 1.490 177.023 175.510 0.037 0.000 1.016 56 N CA 0.882 54.081 53.050 0.250 0.000 0.872 56 N CB -0.210 38.417 38.487 0.233 0.000 0.973 56 N HN 0.396 nan 8.380 nan 0.000 0.433 57 K N 0.520 120.886 120.400 -0.057 0.000 2.288 57 K HA 0.077 4.396 4.320 -0.002 0.000 0.201 57 K C 1.901 178.503 176.600 0.003 0.000 1.048 57 K CA 0.241 56.479 56.287 -0.083 0.000 0.956 57 K CB -0.019 32.375 32.500 -0.177 0.000 0.746 57 K HN 0.257 nan 8.250 nan 0.000 0.461 58 L N 0.455 121.705 121.223 0.045 0.000 2.217 58 L HA -0.060 4.279 4.340 -0.002 0.000 0.211 58 L C 2.208 179.127 176.870 0.083 0.000 1.107 58 L CA 0.695 55.596 54.840 0.103 0.000 0.783 58 L CB -0.319 41.795 42.059 0.092 0.000 0.919 58 L HN 0.068 nan 8.230 nan 0.000 0.442 59 A N -0.535 122.227 122.820 -0.097 0.000 2.251 59 A HA 0.256 4.575 4.320 -0.002 0.000 0.209 59 A C 1.717 179.133 177.584 -0.279 0.000 1.187 59 A CA 0.635 52.442 52.037 -0.383 0.000 0.823 59 A CB -0.426 18.013 19.000 -0.934 0.000 0.846 59 A HN 0.469 nan 8.150 nan 0.000 0.486 60 G N -0.323 108.413 108.800 -0.106 0.000 2.225 60 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.267 60 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.267 60 G C 0.068 174.934 174.900 -0.056 0.000 1.024 60 G CA 0.782 45.845 45.100 -0.061 0.000 0.784 60 G HN 0.470 nan 8.290 nan 0.000 0.507 61 K N -0.598 119.774 120.400 -0.047 0.000 2.267 61 K HA 0.452 4.771 4.320 -0.002 0.000 0.246 61 K C 0.953 177.597 176.600 0.074 0.000 0.954 61 K CA -0.988 55.323 56.287 0.041 0.000 0.824 61 K CB 1.446 34.029 32.500 0.138 0.000 1.167 61 K HN -0.001 nan 8.250 nan 0.000 0.431 62 K N 0.972 121.427 120.400 0.091 0.000 2.228 62 K HA -0.060 4.259 4.320 -0.002 0.000 0.202 62 K C 0.661 177.346 176.600 0.141 0.000 1.051 62 K CA 0.933 57.283 56.287 0.105 0.000 0.960 62 K CB 0.313 32.871 32.500 0.096 0.000 0.743 62 K HN 0.507 nan 8.250 nan 0.000 0.458 63 K N -0.983 119.508 120.400 0.151 0.000 2.508 63 K HA 0.423 4.742 4.320 -0.002 0.000 0.260 63 K C -0.363 176.327 176.600 0.151 0.000 0.949 63 K CA -0.448 55.919 56.287 0.134 0.000 0.834 63 K CB 2.298 34.847 32.500 0.081 0.000 1.365 63 K HN 0.018 nan 8.250 nan 0.000 0.437 64 G N 1.877 110.691 108.800 0.022 0.000 2.570 64 G HA2 0.099 4.058 3.960 -0.002 0.000 0.072 64 G HA3 0.099 4.058 3.960 -0.002 0.000 0.072 64 G C -1.305 173.403 174.900 -0.321 0.000 1.030 64 G CA -0.876 44.086 45.100 -0.229 0.000 1.277 64 G HN 0.424 nan 8.290 nan 0.000 0.559 65 F N 3.176 123.090 119.950 -0.059 0.000 2.571 65 F HA 0.384 4.910 4.527 -0.002 0.000 0.390 65 F C 1.566 177.295 175.800 -0.119 0.000 1.043 65 F CA 0.451 58.363 58.000 -0.146 0.000 1.164 65 F CB 0.675 39.655 39.000 -0.033 0.000 1.049 65 F HN 0.367 nan 8.300 nan 0.000 0.552 66 S N 4.541 120.214 115.700 -0.044 0.000 2.580 66 S HA 0.366 4.835 4.470 -0.002 0.000 0.274 66 S C 0.741 175.436 174.600 0.158 0.000 1.329 66 S CA -0.899 57.326 58.200 0.042 0.000 1.036 66 S CB 1.107 64.335 63.200 0.047 0.000 0.919 66 S HN 0.679 nan 8.310 nan 0.000 0.515 67 L N 2.313 123.598 121.223 0.102 0.000 2.187 67 L HA 0.384 4.723 4.340 -0.002 0.000 0.197 67 L C 1.422 178.229 176.870 -0.105 0.000 1.090 67 L CA 0.508 55.367 54.840 0.032 0.000 0.781 67 L CB -1.326 40.719 42.059 -0.024 0.000 0.956 67 L HN 1.111 nan 8.230 nan 0.000 0.463 68 G N -0.206 108.357 108.800 -0.395 0.000 2.862 68 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.686 68 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.686 68 G C 0.162 174.874 174.900 -0.313 0.000 1.134 68 G CA -0.086 44.610 45.100 -0.672 0.000 0.791 68 G HN 0.085 nan 8.290 nan 0.000 0.592 69 S N -0.131 115.415 115.700 -0.257 0.000 2.502 69 S HA 0.304 4.773 4.470 -0.002 0.000 0.215 69 S C 1.714 176.230 174.600 -0.140 0.000 1.009 69 S CA 1.437 59.534 58.200 -0.172 0.000 0.908 69 S CB 0.052 63.168 63.200 -0.140 0.000 0.801 69 S HN 1.564 nan 8.310 nan 0.000 0.505 70 T N -0.909 113.565 114.554 -0.133 0.000 2.892 70 T HA 0.391 4.740 4.350 -0.002 0.000 0.280 70 T C 1.516 176.157 174.700 -0.099 0.000 1.004 70 T CA -0.013 62.030 62.100 -0.095 0.000 0.950 70 T CB 0.726 69.554 68.868 -0.066 0.000 1.309 70 T HN 0.025 nan 8.240 nan 0.000 0.592 71 V N -2.154 117.715 119.914 -0.075 0.000 2.970 71 V HA 0.118 4.237 4.120 -0.002 0.000 0.260 71 V C 0.981 177.044 176.094 -0.052 0.000 1.100 71 V CA 0.514 62.760 62.300 -0.089 0.000 1.122 71 V CB -1.421 30.370 31.823 -0.053 0.000 0.721 71 V HN 0.744 nan 8.190 nan 0.000 0.483 72 Q N 2.126 121.930 119.800 0.008 0.000 2.354 72 Q HA 0.376 4.715 4.340 -0.002 0.000 0.244 72 Q C 0.572 176.647 176.000 0.124 0.000 0.969 72 Q CA 0.215 56.076 55.803 0.096 0.000 0.885 72 Q CB 1.247 30.035 28.738 0.083 0.000 1.241 72 Q HN 0.749 nan 8.270 nan 0.000 0.461 73 S N 0.165 116.016 115.700 0.251 0.000 2.573 73 S HA -0.000 4.469 4.470 -0.002 0.000 0.277 73 S C 0.001 174.730 174.600 0.215 0.000 1.346 73 S CA -0.160 58.202 58.200 0.271 0.000 1.034 73 S CB 1.047 64.416 63.200 0.281 0.000 0.879 73 S HN 0.785 nan 8.310 nan 0.000 0.528 74 H N 1.048 120.143 119.070 0.041 0.000 2.143 74 H HA 0.271 4.826 4.556 -0.002 0.000 0.238 74 H C 0.158 175.471 175.328 -0.025 0.000 0.914 74 H CA 0.968 57.013 56.048 -0.005 0.000 1.154 74 H CB -0.228 29.506 29.762 -0.045 0.000 1.359 74 H HN 0.670 nan 8.280 nan 0.000 0.493 75 T N 3.883 118.399 114.554 -0.063 0.000 2.829 75 T HA 0.191 4.540 4.350 -0.002 0.000 0.293 75 T C -0.349 174.354 174.700 0.004 0.000 0.970 75 T CA -0.062 61.944 62.100 -0.158 0.000 1.168 75 T CB 0.357 69.139 68.868 -0.143 0.000 0.911 75 T HN 0.110 nan 8.240 nan 0.000 0.535 76 K N 2.484 122.948 120.400 0.106 0.000 2.270 76 K HA 0.651 4.970 4.320 -0.002 0.000 0.255 76 K C 0.885 177.665 176.600 0.299 0.000 0.936 76 K CA -0.309 56.088 56.287 0.183 0.000 0.809 76 K CB 1.821 34.418 32.500 0.161 0.000 1.131 76 K HN 0.853 nan 8.250 nan 0.000 0.427 77 G N 2.448 111.369 108.800 0.202 0.000 2.528 77 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.262 77 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.262 77 G C -0.501 174.538 174.900 0.232 0.000 1.200 77 G CA -0.408 44.802 45.100 0.183 0.000 0.951 77 G HN 0.530 nan 8.290 nan 0.000 0.566 78 I N -0.516 120.174 120.570 0.200 0.000 2.447 78 I HA 0.466 4.635 4.170 -0.002 0.000 0.287 78 I C -0.751 175.495 176.117 0.215 0.000 1.023 78 I CA -0.476 60.960 61.300 0.226 0.000 1.083 78 I CB 1.669 39.764 38.000 0.160 0.000 1.245 78 I HN 0.459 nan 8.210 nan 0.000 0.434 79 W N 6.985 128.338 121.300 0.089 0.000 2.516 79 W HA 0.670 5.329 4.660 -0.001 0.000 0.343 79 W C 0.066 176.748 176.519 0.273 0.000 1.094 79 W CA -0.745 56.707 57.345 0.179 0.000 1.250 79 W CB 1.325 30.945 29.460 0.268 0.000 1.308 79 W HN 0.303 nan 8.180 nan 0.000 0.588 80 M N 1.819 121.699 119.600 0.468 0.000 2.530 80 M HA 0.660 5.139 4.480 -0.002 0.000 0.307 80 M C -1.809 174.787 176.300 0.494 0.000 1.161 80 M CA -0.585 54.978 55.300 0.439 0.000 0.903 80 M CB 3.052 35.798 32.600 0.244 0.000 1.711 80 M HN 0.473 nan 8.290 nan 0.000 0.451 81 W N 3.962 125.434 121.300 0.286 0.000 2.802 81 W HA 0.585 5.244 4.660 -0.002 0.000 0.331 81 W C -2.193 174.375 176.519 0.083 0.000 1.021 81 W CA -1.420 55.988 57.345 0.106 0.000 1.259 81 W CB 1.698 31.111 29.460 -0.078 0.000 1.323 81 W HN 0.866 nan 8.180 nan 0.000 0.432 82 C N 6.505 126.028 119.300 0.373 0.000 2.246 82 C HA 0.654 5.113 4.460 -0.002 0.000 0.329 82 C C 0.677 175.663 174.990 -0.007 0.000 1.221 82 C CA -0.626 58.459 59.018 0.111 0.000 1.697 82 C CB -1.087 26.680 27.740 0.046 0.000 2.312 82 C HN 0.333 nan 8.230 nan 0.000 0.509 83 V N 1.793 121.623 119.914 -0.139 0.000 3.001 83 V HA 0.730 4.849 4.120 -0.002 0.000 0.314 83 V C -2.968 173.031 176.094 -0.157 0.000 1.099 83 V CA -2.863 59.324 62.300 -0.189 0.000 0.989 83 V CB 1.437 33.038 31.823 -0.370 0.000 1.040 83 V HN 0.516 nan 8.190 nan 0.000 0.434 84 P HA 0.083 nan 4.420 nan 0.000 0.264 84 P C -0.482 176.757 177.300 -0.101 0.000 1.193 84 P CA 0.355 63.416 63.100 -0.064 0.000 0.763 84 P CB -0.019 31.665 31.700 -0.028 0.000 0.810 85 H N 6.581 125.585 119.070 -0.110 0.000 2.975 85 H HA 0.032 4.588 4.556 -0.001 0.000 0.303 85 H C -1.199 173.992 175.328 -0.228 0.000 1.023 85 H CA -1.393 54.562 56.048 -0.155 0.000 1.473 85 H CB 0.582 30.308 29.762 -0.059 0.000 1.498 85 H HN 0.326 nan 8.280 nan 0.000 0.549 86 P HA -0.021 nan 4.420 nan 0.000 0.233 86 P C 0.470 177.693 177.300 -0.128 0.000 1.167 86 P CA 0.992 63.878 63.100 -0.358 0.000 0.770 86 P CB 0.675 31.860 31.700 -0.858 0.000 0.837 87 K N -0.914 119.567 120.400 0.136 0.000 2.511 87 K HA 0.173 4.492 4.320 -0.002 0.000 0.209 87 K C 0.445 177.010 176.600 -0.059 0.000 1.301 87 K CA 0.075 56.397 56.287 0.058 0.000 0.967 87 K CB 0.921 33.488 32.500 0.112 0.000 1.109 87 K HN 0.043 nan 8.250 nan 0.000 0.561 88 K N 2.613 122.890 120.400 -0.206 0.000 2.404 88 K HA 0.280 4.599 4.320 -0.002 0.000 0.257 88 K C -2.822 173.755 176.600 -0.038 0.000 1.026 88 K CA -1.949 54.136 56.287 -0.336 0.000 0.951 88 K CB 1.529 33.474 32.500 -0.924 0.000 1.203 88 K HN -0.152 nan 8.250 nan 0.000 0.446 89 P HA -0.020 nan 4.420 nan 0.000 0.268 89 P C 0.730 178.092 177.300 0.103 0.000 1.204 89 P CA 0.567 63.700 63.100 0.054 0.000 0.768 89 P CB 0.786 32.501 31.700 0.025 0.000 0.842 90 G N 0.931 109.763 108.800 0.052 0.000 2.184 90 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.264 90 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.264 90 G C -0.002 174.827 174.900 -0.118 0.000 0.975 90 G CA 0.053 45.140 45.100 -0.022 0.000 0.642 90 G HN 0.641 nan 8.290 nan 0.000 0.536 91 H N -0.618 118.436 119.070 -0.027 0.000 2.525 91 H HA 0.710 5.265 4.556 -0.001 0.000 0.340 91 H C 0.351 175.695 175.328 0.028 0.000 1.168 91 H CA -0.677 55.364 56.048 -0.012 0.000 1.247 91 H CB 1.168 30.886 29.762 -0.073 0.000 1.568 91 H HN 0.093 nan 8.280 nan 0.000 0.536 92 I N 2.534 123.179 120.570 0.126 0.000 2.404 92 I HA 0.095 4.264 4.170 -0.002 0.000 0.293 92 I C -0.570 175.616 176.117 0.115 0.000 0.992 92 I CA -0.759 60.573 61.300 0.054 0.000 1.149 92 I CB 1.497 39.473 38.000 -0.042 0.000 1.315 92 I HN 0.332 nan 8.210 nan 0.000 0.446 93 L N 8.534 129.782 121.223 0.042 0.000 2.261 93 L HA 0.370 4.709 4.340 -0.002 0.000 0.289 93 L C -0.530 176.354 176.870 0.022 0.000 1.059 93 L CA -0.120 54.728 54.840 0.013 0.000 0.816 93 L CB 0.934 42.886 42.059 -0.178 0.000 1.191 93 L HN 0.278 nan 8.230 nan 0.000 0.431 94 V N 6.972 126.939 119.914 0.088 0.000 2.364 94 V HA 0.338 4.457 4.120 -0.002 0.000 0.272 94 V C 0.188 176.390 176.094 0.180 0.000 1.036 94 V CA -0.505 61.876 62.300 0.135 0.000 0.880 94 V CB 1.032 32.939 31.823 0.139 0.000 0.991 94 V HN 0.566 nan 8.190 nan 0.000 0.460 95 L N 6.404 127.784 121.223 0.262 0.000 2.264 95 L HA 0.541 4.880 4.340 -0.002 0.000 0.289 95 L C -0.454 176.640 176.870 0.373 0.000 1.044 95 L CA -0.305 54.729 54.840 0.323 0.000 0.807 95 L CB 1.152 43.485 42.059 0.458 0.000 1.192 95 L HN 0.430 nan 8.230 nan 0.000 0.425 96 L N 3.227 124.574 121.223 0.206 0.000 2.295 96 L HA 0.381 4.720 4.340 -0.002 0.000 0.281 96 L C -0.576 176.275 176.870 -0.032 0.000 1.018 96 L CA -0.457 54.475 54.840 0.154 0.000 0.841 96 L CB 1.469 43.630 42.059 0.170 0.000 1.218 96 L HN 0.520 nan 8.230 nan 0.000 0.424 97 D N 2.375 122.648 120.400 -0.212 0.000 2.210 97 D HA 0.432 5.071 4.640 -0.002 0.000 0.249 97 D C -0.224 176.017 176.300 -0.098 0.000 1.078 97 D CA 0.048 53.810 54.000 -0.397 0.000 0.875 97 D CB 1.580 41.745 40.800 -1.058 0.000 1.175 97 D HN 0.516 nan 8.370 nan 0.000 0.440 98 T N -0.005 114.492 114.554 -0.095 0.000 2.908 98 T HA 0.407 4.756 4.350 -0.002 0.000 0.290 98 T C 0.050 174.748 174.700 -0.004 0.000 1.034 98 T CA -1.032 61.072 62.100 0.007 0.000 1.010 98 T CB 1.258 70.133 68.868 0.010 0.000 1.068 98 T HN 0.374 nan 8.240 nan 0.000 0.481 99 E N 1.042 121.278 120.200 0.060 0.000 2.585 99 E HA 0.289 4.638 4.350 -0.002 0.000 0.252 99 E C 0.858 177.472 176.600 0.023 0.000 0.981 99 E CA -0.221 56.211 56.400 0.054 0.000 0.943 99 E CB -0.143 29.609 29.700 0.087 0.000 0.923 99 E HN 0.875 nan 8.360 nan 0.000 0.486 100 G N 4.225 113.045 108.800 0.033 0.000 2.554 100 G HA2 0.197 4.156 3.960 -0.002 0.000 0.238 100 G HA3 0.197 4.156 3.960 -0.002 0.000 0.238 100 G C -0.077 174.830 174.900 0.012 0.000 1.259 100 G CA -0.590 44.532 45.100 0.037 0.000 0.843 100 G HN 0.535 nan 8.290 nan 0.000 0.582 101 L N 0.894 122.119 121.223 0.004 0.000 2.436 101 L HA 0.479 4.818 4.340 -0.002 0.000 0.265 101 L C 1.485 178.299 176.870 -0.092 0.000 1.168 101 L CA 0.494 55.332 54.840 -0.003 0.000 0.815 101 L CB 0.935 43.040 42.059 0.076 0.000 1.109 101 L HN 0.939 nan 8.230 nan 0.000 0.462 102 G N 0.704 109.415 108.800 -0.149 0.000 2.149 102 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.235 102 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.235 102 G C -0.119 174.449 174.900 -0.553 0.000 1.018 102 G CA 0.020 44.999 45.100 -0.201 0.000 0.728 102 G HN 0.755 nan 8.290 nan 0.000 0.508 103 D N 0.407 120.387 120.400 -0.700 0.000 2.358 103 D HA 0.348 4.987 4.640 -0.002 0.000 0.258 103 D C 1.891 177.970 176.300 -0.368 0.000 1.223 103 D CA 0.333 53.791 54.000 -0.903 0.000 0.886 103 D CB 1.198 41.695 40.800 -0.505 0.000 1.120 103 D HN 0.628 nan 8.370 nan 0.000 0.482 104 V N 1.826 121.605 119.914 -0.224 0.000 2.809 104 V HA -0.061 4.058 4.120 -0.002 0.000 0.256 104 V C 1.871 177.951 176.094 -0.023 0.000 1.080 104 V CA 1.292 63.557 62.300 -0.057 0.000 1.102 104 V CB -0.615 31.227 31.823 0.031 0.000 0.705 104 V HN 0.605 nan 8.190 nan 0.000 0.475 105 E N 0.991 121.183 120.200 -0.012 0.000 2.072 105 E HA -0.247 4.102 4.350 -0.002 0.000 0.191 105 E C 2.253 178.849 176.600 -0.006 0.000 0.985 105 E CA 1.551 57.957 56.400 0.010 0.000 0.801 105 E CB -0.000 29.724 29.700 0.039 0.000 0.750 105 E HN 0.719 nan 8.360 nan 0.000 0.452 106 K N -0.486 119.894 120.400 -0.034 0.000 2.067 106 K HA -0.024 4.295 4.320 -0.002 0.000 0.203 106 K C 0.852 177.436 176.600 -0.027 0.000 1.048 106 K CA 0.969 57.241 56.287 -0.025 0.000 0.954 106 K CB -0.026 32.454 32.500 -0.034 0.000 0.737 106 K HN 0.229 nan 8.250 nan 0.000 0.444 107 G N 2.454 111.224 108.800 -0.051 0.000 2.371 107 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.299 107 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.299 107 G C -0.664 174.216 174.900 -0.033 0.000 1.014 107 G CA 0.825 45.900 45.100 -0.042 0.000 1.097 107 G HN 0.505 nan 8.290 nan 0.000 0.512 108 D N -0.379 119.998 120.400 -0.038 0.000 2.330 108 D HA 0.249 4.888 4.640 -0.002 0.000 0.249 108 D C 1.213 177.485 176.300 -0.048 0.000 1.306 108 D CA -0.739 53.244 54.000 -0.029 0.000 0.956 108 D CB 0.081 40.882 40.800 0.001 0.000 1.261 108 D HN 0.008 nan 8.370 nan 0.000 0.544 109 N N 1.911 120.568 118.700 -0.073 0.000 2.166 109 N HA -0.185 4.554 4.740 -0.002 0.000 0.186 109 N C 1.529 176.949 175.510 -0.151 0.000 1.019 109 N CA 0.859 53.848 53.050 -0.102 0.000 0.856 109 N CB -0.048 38.361 38.487 -0.129 0.000 0.993 109 N HN 0.611 nan 8.380 nan 0.000 0.426 110 Q N 1.088 120.781 119.800 -0.179 0.000 2.061 110 Q HA -0.194 4.145 4.340 -0.002 0.000 0.204 110 Q C 1.788 177.550 176.000 -0.397 0.000 0.984 110 Q CA 1.810 57.417 55.803 -0.328 0.000 0.846 110 Q CB -0.195 28.421 28.738 -0.204 0.000 0.902 110 Q HN 0.285 nan 8.270 nan 0.000 0.421 111 N N 0.315 118.961 118.700 -0.090 0.000 2.061 111 N HA -0.206 4.533 4.740 -0.002 0.000 0.193 111 N C 1.253 176.811 175.510 0.078 0.000 1.030 111 N CA 1.921 55.026 53.050 0.093 0.000 0.856 111 N CB -0.252 38.307 38.487 0.120 0.000 1.023 111 N HN 0.306 nan 8.380 nan 0.000 0.424 112 D N -0.620 119.792 120.400 0.021 0.000 2.126 112 D HA -0.140 4.499 4.640 -0.002 0.000 0.190 112 D C 2.030 178.403 176.300 0.121 0.000 1.001 112 D CA 1.253 55.295 54.000 0.071 0.000 0.841 112 D CB -0.581 40.244 40.800 0.041 0.000 0.949 112 D HN 0.219 nan 8.370 nan 0.000 0.446 113 S N -0.371 115.308 115.700 -0.034 0.000 2.353 113 S HA -0.189 4.280 4.470 -0.002 0.000 0.222 113 S C 1.941 176.573 174.600 0.054 0.000 1.035 113 S CA 1.199 59.354 58.200 -0.074 0.000 1.025 113 S CB -0.639 62.381 63.200 -0.300 0.000 0.902 113 S HN 0.465 nan 8.310 nan 0.000 0.440 114 W N 1.452 122.812 121.300 0.099 0.000 2.317 114 W HA -0.102 4.557 4.660 -0.001 0.000 0.318 114 W C 2.152 178.741 176.519 0.118 0.000 1.227 114 W CA 0.159 57.552 57.345 0.080 0.000 1.269 114 W CB -0.530 28.970 29.460 0.067 0.000 1.155 114 W HN 0.240 nan 8.180 nan 0.000 0.484 115 I N -0.759 120.040 120.570 0.382 0.000 2.264 115 I HA -0.343 3.826 4.170 -0.002 0.000 0.248 115 I C 2.340 178.660 176.117 0.337 0.000 1.111 115 I CA 1.447 62.924 61.300 0.295 0.000 1.382 115 I CB -0.642 37.492 38.000 0.225 0.000 1.060 115 I HN 0.034 nan 8.210 nan 0.000 0.418 116 F N 1.116 121.163 119.950 0.161 0.000 2.146 116 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 116 F C 2.588 178.448 175.800 0.100 0.000 1.096 116 F CA 0.995 59.093 58.000 0.163 0.000 1.275 116 F CB 0.049 39.133 39.000 0.140 0.000 1.008 116 F HN 0.031 nan 8.300 nan 0.000 0.480 117 A N 0.592 123.583 122.820 0.284 0.000 1.902 117 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 117 A C 2.091 179.748 177.584 0.122 0.000 1.181 117 A CA 1.430 53.533 52.037 0.111 0.000 0.623 117 A CB -1.051 18.007 19.000 0.096 0.000 0.818 117 A HN 0.469 nan 8.150 nan 0.000 0.443 118 L N -0.736 120.599 121.223 0.187 0.000 2.017 118 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 118 L C 3.132 180.119 176.870 0.195 0.000 1.073 118 L CA 1.077 56.014 54.840 0.163 0.000 0.745 118 L CB -0.574 41.600 42.059 0.192 0.000 0.894 118 L HN 0.433 nan 8.230 nan 0.000 0.432 119 A N -0.292 122.681 122.820 0.255 0.000 1.892 119 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 119 A C 2.326 180.101 177.584 0.319 0.000 1.188 119 A CA 2.180 54.411 52.037 0.323 0.000 0.631 119 A CB -0.958 18.296 19.000 0.424 0.000 0.822 119 A HN 0.219 nan 8.150 nan 0.000 0.447 120 V N -0.224 119.777 119.914 0.146 0.000 2.358 120 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 120 V C 2.528 178.719 176.094 0.161 0.000 1.047 120 V CA 1.908 64.214 62.300 0.010 0.000 1.035 120 V CB -0.708 31.024 31.823 -0.151 0.000 0.658 120 V HN 0.561 nan 8.190 nan 0.000 0.452 121 L N -0.916 120.365 121.223 0.096 0.000 2.141 121 L HA -0.102 4.238 4.340 -0.002 0.000 0.209 121 L C 2.116 179.104 176.870 0.196 0.000 1.094 121 L CA 1.331 56.194 54.840 0.037 0.000 0.763 121 L CB -0.247 41.616 42.059 -0.327 0.000 0.908 121 L HN 0.302 nan 8.230 nan 0.000 0.437 122 L N -1.436 119.928 121.223 0.235 0.000 2.554 122 L HA 0.101 4.440 4.340 -0.002 0.000 0.225 122 L C 1.263 178.283 176.870 0.250 0.000 1.104 122 L CA -0.241 54.759 54.840 0.266 0.000 0.866 122 L CB 0.041 42.250 42.059 0.250 0.000 1.047 122 L HN 0.225 nan 8.230 nan 0.000 0.468 123 S N -1.467 114.400 115.700 0.277 0.000 2.672 123 S HA 0.285 4.754 4.470 -0.002 0.000 0.276 123 S C 0.927 175.691 174.600 0.273 0.000 1.207 123 S CA -0.062 58.312 58.200 0.291 0.000 1.002 123 S CB 1.752 65.184 63.200 0.386 0.000 0.998 123 S HN 0.177 nan 8.310 nan 0.000 0.542 124 S N -0.367 115.483 115.700 0.250 0.000 2.524 124 S HA 0.253 4.722 4.470 -0.002 0.000 0.222 124 S C 0.292 175.050 174.600 0.264 0.000 1.040 124 S CA -0.226 58.117 58.200 0.238 0.000 0.915 124 S CB -0.140 63.174 63.200 0.189 0.000 0.831 124 S HN 0.707 nan 8.310 nan 0.000 0.492 125 T N 2.725 117.436 114.554 0.261 0.000 2.809 125 T HA 0.567 4.916 4.350 -0.002 0.000 0.284 125 T C -1.812 173.076 174.700 0.312 0.000 0.992 125 T CA -0.357 61.907 62.100 0.275 0.000 0.957 125 T CB 1.177 70.152 68.868 0.178 0.000 0.942 125 T HN 0.285 nan 8.240 nan 0.000 0.439 126 F N 4.682 124.760 119.950 0.212 0.000 2.411 126 F HA 0.630 5.156 4.527 -0.002 0.000 0.352 126 F C -0.758 175.012 175.800 -0.049 0.000 1.123 126 F CA -1.053 57.049 58.000 0.171 0.000 1.044 126 F CB 0.817 40.050 39.000 0.388 0.000 1.135 126 F HN 0.248 nan 8.300 nan 0.000 0.461 127 V N 7.909 127.371 119.914 -0.752 0.000 2.328 127 V HA 0.180 4.299 4.120 -0.002 0.000 0.278 127 V C -0.945 174.527 176.094 -1.037 0.000 1.021 127 V CA -0.815 61.065 62.300 -0.699 0.000 0.838 127 V CB 0.738 32.378 31.823 -0.305 0.000 0.999 127 V HN 0.673 nan 8.190 nan 0.000 0.447 128 Y N 4.995 124.649 120.300 -1.076 0.000 2.335 128 Y HA 0.506 5.055 4.550 -0.002 0.000 0.339 128 Y C 0.169 175.553 175.900 -0.861 0.000 0.987 128 Y CA -0.296 57.231 58.100 -0.955 0.000 1.140 128 Y CB 1.230 39.187 38.460 -0.839 0.000 1.173 128 Y HN 0.740 nan 8.280 nan 0.000 0.486 129 N N 3.531 121.518 118.700 -1.189 0.000 2.392 129 N HA 0.548 5.287 4.740 -0.002 0.000 0.283 129 N C -1.560 173.701 175.510 -0.416 0.000 1.003 129 N CA -0.301 52.384 53.050 -0.608 0.000 0.892 129 N CB 1.058 39.241 38.487 -0.506 0.000 1.193 129 N HN 0.608 nan 8.380 nan 0.000 0.487 130 S N 2.548 118.266 115.700 0.030 0.000 2.618 130 S HA 0.562 5.031 4.470 -0.002 0.000 0.277 130 S C -0.848 173.911 174.600 0.264 0.000 1.138 130 S CA -0.901 57.448 58.200 0.248 0.000 0.844 130 S CB 0.737 64.313 63.200 0.626 0.000 1.127 130 S HN 0.420 nan 8.310 nan 0.000 0.474 131 I N 2.264 122.969 120.570 0.224 0.000 2.315 131 I HA 0.536 4.705 4.170 -0.002 0.000 0.291 131 I C 1.365 177.623 176.117 0.236 0.000 1.006 131 I CA 0.650 62.066 61.300 0.194 0.000 1.265 131 I CB 0.741 38.806 38.000 0.108 0.000 1.387 131 I HN 1.212 nan 8.210 nan 0.000 0.475 132 G N 4.876 113.845 108.800 0.283 0.000 2.812 132 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.219 132 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.219 132 G C 0.341 175.456 174.900 0.359 0.000 1.275 132 G CA 0.329 45.573 45.100 0.240 0.000 0.769 132 G HN 0.755 nan 8.290 nan 0.000 0.527 133 T N -1.332 113.426 114.554 0.339 0.000 2.865 133 T HA 0.725 5.074 4.350 -0.002 0.000 0.294 133 T C -0.230 174.624 174.700 0.257 0.000 1.119 133 T CA -0.568 61.745 62.100 0.355 0.000 1.007 133 T CB 2.209 71.232 68.868 0.258 0.000 1.225 133 T HN 0.732 nan 8.240 nan 0.000 0.515 134 I N 2.753 123.342 120.570 0.032 0.000 2.322 134 I HA 0.257 4.426 4.170 -0.002 0.000 0.292 134 I C 0.712 176.799 176.117 -0.050 0.000 1.060 134 I CA -0.542 60.567 61.300 -0.317 0.000 1.309 134 I CB 0.324 37.736 38.000 -0.981 0.000 1.415 134 I HN 0.588 nan 8.210 nan 0.000 0.492 135 N N 4.402 123.173 118.700 0.117 0.000 2.492 135 N HA 0.058 4.797 4.740 -0.002 0.000 0.289 135 N C 0.623 176.188 175.510 0.091 0.000 1.133 135 N CA -0.330 52.796 53.050 0.127 0.000 0.961 135 N CB 1.778 40.377 38.487 0.186 0.000 1.186 135 N HN 0.526 nan 8.380 nan 0.000 0.493 136 Q N 1.567 121.398 119.800 0.052 0.000 2.167 136 Q HA -0.094 4.245 4.340 -0.002 0.000 0.202 136 Q C 1.417 177.445 176.000 0.046 0.000 0.970 136 Q CA 1.769 57.582 55.803 0.017 0.000 0.855 136 Q CB 0.112 28.848 28.738 -0.003 0.000 0.911 136 Q HN 0.641 nan 8.270 nan 0.000 0.438 137 Q N -0.748 119.097 119.800 0.076 0.000 2.119 137 Q HA -0.084 4.255 4.340 -0.002 0.000 0.201 137 Q C 2.027 178.093 176.000 0.109 0.000 0.972 137 Q CA 1.233 57.084 55.803 0.080 0.000 0.847 137 Q CB -0.226 28.562 28.738 0.084 0.000 0.903 137 Q HN 0.490 nan 8.270 nan 0.000 0.433 138 A N 1.016 123.933 122.820 0.161 0.000 1.898 138 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 138 A C 2.052 179.683 177.584 0.077 0.000 1.181 138 A CA 1.170 53.291 52.037 0.140 0.000 0.620 138 A CB -0.488 18.666 19.000 0.256 0.000 0.819 138 A HN 0.314 nan 8.150 nan 0.000 0.442 139 M N -0.582 119.105 119.600 0.145 0.000 2.117 139 M HA -0.178 4.301 4.480 -0.002 0.000 0.262 139 M C 1.386 177.722 176.300 0.060 0.000 1.065 139 M CA 1.937 57.294 55.300 0.096 0.000 1.114 139 M CB -0.381 32.230 32.600 0.017 0.000 1.361 139 M HN 0.361 nan 8.290 nan 0.000 0.408 140 D N -0.244 120.188 120.400 0.054 0.000 2.123 140 D HA -0.229 4.410 4.640 -0.002 0.000 0.196 140 D C 1.821 178.174 176.300 0.089 0.000 0.992 140 D CA 1.320 55.367 54.000 0.077 0.000 0.833 140 D CB -0.370 40.456 40.800 0.043 0.000 0.954 140 D HN 0.519 nan 8.370 nan 0.000 0.455 141 Q N -0.258 119.573 119.800 0.052 0.000 2.123 141 Q HA -0.100 4.239 4.340 -0.002 0.000 0.199 141 Q C 2.164 178.095 176.000 -0.114 0.000 0.966 141 Q CA 0.422 56.229 55.803 0.008 0.000 0.845 141 Q CB -0.044 28.751 28.738 0.095 0.000 0.907 141 Q HN 0.124 nan 8.270 nan 0.000 0.439 142 L N 0.259 121.472 121.223 -0.017 0.000 2.042 142 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 142 L C 2.120 178.910 176.870 -0.134 0.000 1.076 142 L CA 1.875 56.696 54.840 -0.033 0.000 0.749 142 L CB -0.920 41.197 42.059 0.097 0.000 0.893 142 L HN 0.367 nan 8.230 nan 0.000 0.432 143 Y N -0.982 119.217 120.300 -0.168 0.000 2.114 143 Y HA -0.333 4.216 4.550 -0.002 0.000 0.284 143 Y C 2.560 178.296 175.900 -0.272 0.000 1.143 143 Y CA 2.012 59.984 58.100 -0.213 0.000 1.135 143 Y CB -1.245 37.131 38.460 -0.141 0.000 0.980 143 Y HN 0.364 nan 8.280 nan 0.000 0.499 144 Y N 0.289 120.240 120.300 -0.581 0.000 2.139 144 Y HA -0.294 4.255 4.550 -0.001 0.000 0.282 144 Y C 2.292 177.815 175.900 -0.629 0.000 1.179 144 Y CA 2.504 60.215 58.100 -0.648 0.000 1.161 144 Y CB -0.727 37.492 38.460 -0.402 0.000 0.970 144 Y HN 0.039 nan 8.280 nan 0.000 0.511 145 V N -0.185 119.333 119.914 -0.660 0.000 2.488 145 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 145 V C 2.537 178.181 176.094 -0.750 0.000 1.046 145 V CA 2.088 63.930 62.300 -0.763 0.000 1.053 145 V CB -1.144 30.017 31.823 -1.103 0.000 0.679 145 V HN 0.704 nan 8.190 nan 0.000 0.458 146 T N -1.909 112.153 114.554 -0.821 0.000 2.788 146 T HA -0.224 4.125 4.350 -0.002 0.000 0.268 146 T C 1.714 175.790 174.700 -1.039 0.000 1.044 146 T CA 1.506 62.938 62.100 -1.114 0.000 1.139 146 T CB -0.290 67.744 68.868 -1.389 0.000 0.867 146 T HN 0.442 nan 8.240 nan 0.000 0.454 147 E N 1.029 120.678 120.200 -0.918 0.000 2.028 147 E HA -0.039 4.310 4.350 -0.002 0.000 0.191 147 E C 2.246 178.464 176.600 -0.636 0.000 0.988 147 E CA 0.874 56.784 56.400 -0.818 0.000 0.799 147 E CB -0.647 28.598 29.700 -0.758 0.000 0.755 147 E HN 0.396 nan 8.360 nan 0.000 0.447 148 L N 1.582 122.403 121.223 -0.670 0.000 1.997 148 L HA -0.221 4.118 4.340 -0.002 0.000 0.216 148 L C 2.304 179.027 176.870 -0.246 0.000 1.074 148 L CA 2.153 56.722 54.840 -0.453 0.000 0.763 148 L CB -1.333 40.410 42.059 -0.527 0.000 0.890 148 L HN 0.089 nan 8.230 nan 0.000 0.434 149 T N -1.134 113.244 114.554 -0.293 0.000 2.680 149 T HA -0.278 4.071 4.350 -0.002 0.000 0.268 149 T C 1.730 176.477 174.700 0.079 0.000 1.033 149 T CA 1.950 63.976 62.100 -0.123 0.000 1.152 149 T CB -0.375 68.415 68.868 -0.129 0.000 0.859 149 T HN 0.528 nan 8.240 nan 0.000 0.452 150 H N 0.341 119.406 119.070 -0.009 0.000 2.389 150 H HA 0.122 4.677 4.556 -0.001 0.000 0.299 150 H C 2.522 177.864 175.328 0.023 0.000 1.081 150 H CA 1.111 57.188 56.048 0.049 0.000 1.345 150 H CB -0.301 29.483 29.762 0.037 0.000 1.393 150 H HN 0.246 nan 8.280 nan 0.000 0.520 151 R N 0.103 120.658 120.500 0.092 0.000 2.073 151 R HA -0.038 4.301 4.340 -0.002 0.000 0.234 151 R C 2.441 178.784 176.300 0.072 0.000 1.134 151 R CA 1.132 57.267 56.100 0.058 0.000 0.952 151 R CB -0.283 30.021 30.300 0.007 0.000 0.850 151 R HN 0.250 nan 8.270 nan 0.000 0.433 152 I N 0.035 120.641 120.570 0.061 0.000 2.226 152 I HA -0.291 3.879 4.170 -0.002 0.000 0.245 152 I C 2.271 178.450 176.117 0.103 0.000 1.100 152 I CA 1.334 62.670 61.300 0.060 0.000 1.374 152 I CB -0.274 37.723 38.000 -0.004 0.000 1.057 152 I HN 0.147 nan 8.210 nan 0.000 0.413 153 R N 0.327 120.892 120.500 0.108 0.000 2.148 153 R HA -0.085 4.254 4.340 -0.002 0.000 0.227 153 R C 2.476 178.865 176.300 0.149 0.000 1.103 153 R CA 1.356 57.565 56.100 0.182 0.000 0.983 153 R CB -0.188 30.228 30.300 0.194 0.000 0.874 153 R HN 0.316 nan 8.270 nan 0.000 0.451 154 S N 0.856 116.624 115.700 0.115 0.000 2.368 154 S HA -0.034 4.435 4.470 -0.002 0.000 0.224 154 S C 0.632 175.274 174.600 0.069 0.000 1.029 154 S CA 0.970 59.221 58.200 0.083 0.000 0.988 154 S CB 0.053 63.296 63.200 0.072 0.000 0.838 154 S HN 0.094 nan 8.310 nan 0.000 0.462 155 K N 3.538 123.982 120.400 0.073 0.000 2.086 155 K HA 0.201 4.520 4.320 -0.002 0.000 0.215 155 K C 0.459 177.097 176.600 0.064 0.000 1.207 155 K CA 0.313 56.635 56.287 0.058 0.000 1.206 155 K CB -1.722 30.809 32.500 0.051 0.000 1.253 155 K HN 0.547 nan 8.250 nan 0.000 0.234 173 S N 0.829 116.627 115.700 0.163 0.000 2.531 173 S HA 0.447 4.916 4.470 -0.002 0.000 0.279 173 S C 0.524 175.244 174.600 0.201 0.000 1.305 173 S CA 0.250 58.579 58.200 0.214 0.000 1.058 173 S CB 0.578 63.879 63.200 0.168 0.000 0.899 173 S HN 0.865 nan 8.310 nan 0.000 0.493 174 F N 3.190 123.122 119.950 -0.031 0.000 2.653 174 F HA 0.528 5.054 4.527 -0.001 0.000 0.304 174 F C -0.458 175.209 175.800 -0.222 0.000 1.092 174 F CA -1.231 56.685 58.000 -0.139 0.000 1.279 174 F CB -0.163 38.708 39.000 -0.214 0.000 1.044 174 F HN 0.309 nan 8.300 nan 0.000 0.564 175 F N 3.916 123.509 119.950 -0.597 0.000 2.429 175 F HA 0.394 4.920 4.527 -0.001 0.000 0.348 175 F C -1.757 173.951 175.800 -0.153 0.000 1.109 175 F CA -2.993 54.658 58.000 -0.582 0.000 1.232 175 F CB -0.217 38.159 39.000 -1.039 0.000 1.157 175 F HN -0.146 nan 8.300 nan 0.000 0.564 176 P HA 0.003 nan 4.420 nan 0.000 0.270 176 P C -0.614 176.994 177.300 0.514 0.000 1.223 176 P CA -0.237 63.098 63.100 0.391 0.000 0.785 176 P CB 0.742 32.758 31.700 0.528 0.000 0.923 177 D N 0.227 120.886 120.400 0.432 0.000 2.360 177 D HA 0.263 4.902 4.640 -0.002 0.000 0.242 177 D C -0.498 176.117 176.300 0.525 0.000 1.184 177 D CA 0.512 54.785 54.000 0.455 0.000 0.930 177 D CB 0.201 41.194 40.800 0.322 0.000 1.161 177 D HN 0.266 nan 8.370 nan 0.000 0.447 178 F N 0.382 120.484 119.950 0.254 0.000 2.540 178 F HA 0.441 4.967 4.527 -0.002 0.000 0.317 178 F C -1.264 174.609 175.800 0.122 0.000 1.104 178 F CA -0.607 57.424 58.000 0.052 0.000 0.913 178 F CB 1.397 40.182 39.000 -0.358 0.000 1.170 178 F HN 0.001 nan 8.300 nan 0.000 0.450 179 V N 5.475 124.997 119.914 -0.653 0.000 2.577 179 V HA 0.239 4.358 4.120 -0.002 0.000 0.303 179 V C -1.376 174.334 176.094 -0.639 0.000 1.042 179 V CA -0.885 61.200 62.300 -0.358 0.000 0.872 179 V CB 1.986 33.854 31.823 0.074 0.000 0.998 179 V HN 0.804 nan 8.190 nan 0.000 0.423 180 W N 4.994 126.061 121.300 -0.390 0.000 2.314 180 W HA 0.545 5.204 4.660 -0.002 0.000 0.310 180 W C 0.049 176.582 176.519 0.025 0.000 1.075 180 W CA -0.474 56.782 57.345 -0.147 0.000 1.253 180 W CB 1.774 31.271 29.460 0.062 0.000 1.238 180 W HN 0.696 nan 8.180 nan 0.000 0.440 181 T N 4.178 118.880 114.554 0.246 0.000 2.743 181 T HA 0.585 4.934 4.350 -0.002 0.000 0.292 181 T C -0.440 174.512 174.700 0.420 0.000 0.972 181 T CA -0.668 61.632 62.100 0.333 0.000 0.967 181 T CB 1.313 70.183 68.868 0.004 0.000 0.926 181 T HN 0.310 nan 8.240 nan 0.000 0.459 182 L N 4.114 125.636 121.223 0.500 0.000 2.272 182 L HA 0.554 4.893 4.340 -0.002 0.000 0.289 182 L C 0.511 177.674 176.870 0.488 0.000 1.032 182 L CA -0.951 54.166 54.840 0.462 0.000 0.810 182 L CB 0.913 43.175 42.059 0.337 0.000 1.205 182 L HN 0.441 nan 8.230 nan 0.000 0.422 183 R N 2.087 122.807 120.500 0.368 0.000 2.668 183 R HA 0.294 4.633 4.340 -0.002 0.000 0.279 183 R C -0.415 176.046 176.300 0.268 0.000 0.976 183 R CA -0.903 55.370 56.100 0.288 0.000 0.978 183 R CB 0.986 31.353 30.300 0.112 0.000 1.133 183 R HN 0.574 nan 8.270 nan 0.000 0.484 184 D N 0.657 121.195 120.400 0.231 0.000 2.708 184 D HA -0.243 4.396 4.640 -0.002 0.000 0.236 184 D C -0.557 175.829 176.300 0.144 0.000 1.146 184 D CA 0.792 54.877 54.000 0.141 0.000 0.662 184 D CB -1.470 39.365 40.800 0.058 0.000 1.059 184 D HN 0.363 nan 8.370 nan 0.000 0.428 185 F N 0.808 120.833 119.950 0.125 0.000 2.472 185 F HA 0.286 4.812 4.527 -0.001 0.000 0.364 185 F C 1.210 177.038 175.800 0.047 0.000 1.090 185 F CA 0.189 58.246 58.000 0.095 0.000 1.188 185 F CB 0.747 39.815 39.000 0.113 0.000 1.105 185 F HN -0.126 nan 8.300 nan 0.000 0.536 186 S N 4.814 120.075 115.700 -0.731 0.000 2.728 186 S HA 0.304 4.773 4.470 -0.002 0.000 0.257 186 S C 0.037 174.335 174.600 -0.503 0.000 1.060 186 S CA -0.351 57.591 58.200 -0.431 0.000 1.126 186 S CB 0.077 63.133 63.200 -0.240 0.000 1.099 186 S HN 0.399 nan 8.310 nan 0.000 0.617 187 L N 2.288 122.993 121.223 -0.864 0.000 2.399 187 L HA 0.441 4.780 4.340 -0.002 0.000 0.265 187 L C -0.449 176.228 176.870 -0.322 0.000 1.089 187 L CA -0.871 53.666 54.840 -0.505 0.000 0.802 187 L CB 0.517 42.323 42.059 -0.421 0.000 1.180 187 L HN 0.017 nan 8.230 nan 0.000 0.454 188 D N 2.353 122.661 120.400 -0.154 0.000 2.417 188 D HA 0.147 4.786 4.640 -0.002 0.000 0.250 188 D C -0.024 176.251 176.300 -0.043 0.000 1.166 188 D CA 0.192 54.153 54.000 -0.065 0.000 0.881 188 D CB 1.123 41.881 40.800 -0.069 0.000 1.164 188 D HN 0.267 nan 8.370 nan 0.000 0.467 189 L N 3.125 124.356 121.223 0.014 0.000 2.448 189 L HA 0.121 4.460 4.340 -0.002 0.000 0.278 189 L C 0.611 177.399 176.870 -0.136 0.000 1.201 189 L CA 0.443 55.240 54.840 -0.073 0.000 1.036 189 L CB -0.151 41.871 42.059 -0.060 0.000 1.325 189 L HN 0.337 nan 8.230 nan 0.000 0.441 190 E N 2.883 122.969 120.200 -0.189 0.000 2.388 190 E HA 0.645 4.994 4.350 -0.002 0.000 0.289 190 E C -1.797 174.675 176.600 -0.212 0.000 0.944 190 E CA -0.662 55.639 56.400 -0.164 0.000 0.792 190 E CB 2.000 31.636 29.700 -0.108 0.000 1.239 190 E HN 0.375 nan 8.360 nan 0.000 0.412 191 A N 4.245 126.932 122.820 -0.222 0.000 2.476 191 A HA 0.483 4.802 4.320 -0.002 0.000 0.280 191 A C -0.652 176.851 177.584 -0.135 0.000 1.081 191 A CA -0.377 51.507 52.037 -0.254 0.000 0.753 191 A CB 0.822 19.463 19.000 -0.599 0.000 1.248 191 A HN 0.741 nan 8.150 nan 0.000 0.424 192 D N 1.814 122.174 120.400 -0.066 0.000 2.746 192 D HA -0.184 4.455 4.640 -0.002 0.000 0.236 192 D C 1.173 177.454 176.300 -0.031 0.000 1.129 192 D CA 2.651 56.636 54.000 -0.024 0.000 0.691 192 D CB -1.172 39.634 40.800 0.009 0.000 1.077 192 D HN 2.126 nan 8.370 nan 0.000 0.432 193 G N -0.849 107.926 108.800 -0.042 0.000 2.217 193 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.246 193 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.246 193 G C 0.117 174.991 174.900 -0.044 0.000 0.990 193 G CA 0.288 45.366 45.100 -0.036 0.000 0.627 193 G HN 0.357 nan 8.290 nan 0.000 0.522 194 Q N 0.878 120.644 119.800 -0.057 0.000 2.322 194 Q HA 0.501 4.840 4.340 -0.002 0.000 0.265 194 Q C -2.694 173.258 176.000 -0.080 0.000 0.985 194 Q CA -1.922 53.846 55.803 -0.057 0.000 0.849 194 Q CB 2.234 30.944 28.738 -0.048 0.000 1.274 194 Q HN 0.231 nan 8.270 nan 0.000 0.449 195 P HA 0.239 nan 4.420 nan 0.000 0.275 195 P C -0.608 176.643 177.300 -0.081 0.000 1.228 195 P CA -0.105 62.951 63.100 -0.073 0.000 0.786 195 P CB 0.656 32.325 31.700 -0.052 0.000 0.927 196 L N 1.719 122.882 121.223 -0.100 0.000 2.365 196 L HA 0.468 4.807 4.340 -0.002 0.000 0.273 196 L C 0.960 177.776 176.870 -0.089 0.000 1.000 196 L CA -0.744 54.037 54.840 -0.099 0.000 0.819 196 L CB 1.984 43.957 42.059 -0.144 0.000 1.284 196 L HN 0.371 nan 8.230 nan 0.000 0.418 197 T N -1.120 113.389 114.554 -0.075 0.000 2.828 197 T HA 0.235 4.584 4.350 -0.002 0.000 0.290 197 T C -1.954 172.685 174.700 -0.101 0.000 1.019 197 T CA -1.459 60.585 62.100 -0.093 0.000 1.031 197 T CB 1.101 69.916 68.868 -0.089 0.000 1.001 197 T HN 0.310 nan 8.240 nan 0.000 0.531 198 P HA -0.075 nan 4.420 nan 0.000 0.215 198 P C 1.193 178.435 177.300 -0.098 0.000 1.153 198 P CA 1.014 64.021 63.100 -0.155 0.000 0.853 198 P CB -0.014 31.523 31.700 -0.272 0.000 0.788 199 D N -0.421 119.893 120.400 -0.144 0.000 2.117 199 D HA -0.161 4.478 4.640 -0.002 0.000 0.197 199 D C 1.805 178.089 176.300 -0.027 0.000 0.987 199 D CA 1.136 55.073 54.000 -0.106 0.000 0.829 199 D CB -0.429 40.296 40.800 -0.126 0.000 0.961 199 D HN 0.345 nan 8.370 nan 0.000 0.460 200 E N -0.604 119.590 120.200 -0.011 0.000 2.204 200 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 200 E C 1.818 178.485 176.600 0.111 0.000 0.989 200 E CA 0.338 56.758 56.400 0.033 0.000 0.824 200 E CB -0.066 29.637 29.700 0.004 0.000 0.756 200 E HN 0.310 nan 8.360 nan 0.000 0.477 201 Y N 1.325 121.584 120.300 -0.069 0.000 2.163 201 Y HA -0.179 4.370 4.550 -0.002 0.000 0.288 201 Y C 2.071 177.984 175.900 0.021 0.000 1.136 201 Y CA 0.909 58.986 58.100 -0.040 0.000 1.147 201 Y CB -0.517 37.871 38.460 -0.119 0.000 0.987 201 Y HN 0.033 nan 8.280 nan 0.000 0.509 202 L N 0.089 121.226 121.223 -0.145 0.000 2.012 202 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 202 L C 2.658 179.473 176.870 -0.091 0.000 1.073 202 L CA 2.848 57.553 54.840 -0.224 0.000 0.748 202 L CB -1.466 40.541 42.059 -0.087 0.000 0.891 202 L HN 0.462 nan 8.230 nan 0.000 0.431 203 T N -2.476 112.081 114.554 0.005 0.000 2.951 203 T HA -0.257 4.092 4.350 -0.002 0.000 0.268 203 T C 1.958 176.698 174.700 0.067 0.000 1.073 203 T CA 1.226 63.343 62.100 0.028 0.000 1.134 203 T CB -0.692 68.201 68.868 0.043 0.000 0.884 203 T HN 0.537 nan 8.240 nan 0.000 0.479 204 Y N 2.594 122.882 120.300 -0.020 0.000 2.165 204 Y HA -0.125 4.424 4.550 -0.002 0.000 0.286 204 Y C 2.633 178.521 175.900 -0.020 0.000 1.155 204 Y CA 2.050 60.157 58.100 0.012 0.000 1.164 204 Y CB -0.645 37.862 38.460 0.078 0.000 0.978 204 Y HN 0.401 nan 8.280 nan 0.000 0.513 205 S N -0.484 115.121 115.700 -0.158 0.000 2.474 205 S HA -0.079 4.390 4.470 -0.002 0.000 0.235 205 S C 1.360 175.792 174.600 -0.281 0.000 0.997 205 S CA 1.254 59.248 58.200 -0.342 0.000 0.949 205 S CB -0.630 62.330 63.200 -0.400 0.000 0.766 205 S HN 0.531 nan 8.310 nan 0.000 0.517 206 L N 0.280 121.391 121.223 -0.187 0.000 2.808 206 L HA 0.376 4.716 4.340 -0.002 0.000 0.246 206 L C 0.813 177.622 176.870 -0.102 0.000 1.153 206 L CA -0.353 54.395 54.840 -0.155 0.000 0.956 206 L CB 0.111 42.108 42.059 -0.103 0.000 1.270 206 L HN 0.145 nan 8.230 nan 0.000 0.528 207 K N 1.881 122.234 120.400 -0.079 0.000 2.527 207 K HA 0.115 4.434 4.320 -0.002 0.000 0.278 207 K C -0.313 176.328 176.600 0.069 0.000 0.981 207 K CA 0.067 56.350 56.287 -0.007 0.000 1.009 207 K CB 0.522 33.015 32.500 -0.011 0.000 0.895 207 K HN 0.109 nan 8.250 nan 0.000 0.493 208 L N 3.587 124.858 121.223 0.079 0.000 2.421 208 L HA 0.304 4.643 4.340 -0.002 0.000 0.263 208 L C 0.327 177.273 176.870 0.128 0.000 1.122 208 L CA -0.671 54.253 54.840 0.139 0.000 0.804 208 L CB 0.852 42.948 42.059 0.063 0.000 1.150 208 L HN 0.533 nan 8.230 nan 0.000 0.457 209 K N 1.510 121.978 120.400 0.113 0.000 2.258 209 K HA 0.103 4.422 4.320 -0.002 0.000 0.284 209 K C 0.743 177.316 176.600 -0.046 0.000 1.051 209 K CA -0.408 55.832 56.287 -0.079 0.000 0.923 209 K CB 1.301 33.613 32.500 -0.314 0.000 1.046 209 K HN 0.492 nan 8.250 nan 0.000 0.474 210 K N 1.496 121.866 120.400 -0.051 0.000 1.989 210 K HA -0.276 4.043 4.320 -0.002 0.000 0.230 210 K C 1.090 177.670 176.600 -0.034 0.000 0.983 210 K CA 1.710 57.975 56.287 -0.037 0.000 1.003 210 K CB -0.989 31.485 32.500 -0.043 0.000 0.756 210 K HN 0.622 nan 8.250 nan 0.000 0.465 211 G N -0.596 108.174 108.800 -0.049 0.000 2.535 211 G HA2 0.295 4.254 3.960 -0.002 0.000 0.282 211 G HA3 0.295 4.254 3.960 -0.002 0.000 0.282 211 G C 0.054 174.936 174.900 -0.030 0.000 1.350 211 G CA 0.102 45.179 45.100 -0.038 0.000 1.039 211 G HN 0.490 nan 8.290 nan 0.000 0.509 212 T N -1.621 112.919 114.554 -0.024 0.000 3.339 212 T HA 0.360 4.709 4.350 -0.002 0.000 0.292 212 T C 0.782 175.473 174.700 -0.015 0.000 1.012 212 T CA 0.129 62.219 62.100 -0.016 0.000 0.937 212 T CB -0.227 68.635 68.868 -0.011 0.000 1.164 212 T HN 0.705 nan 8.240 nan 0.000 0.509 213 S N 0.824 116.511 115.700 -0.022 0.000 2.608 213 S HA 0.168 4.637 4.470 -0.002 0.000 0.261 213 S C 1.518 176.111 174.600 -0.012 0.000 1.314 213 S CA -0.462 57.727 58.200 -0.019 0.000 0.992 213 S CB 1.360 64.544 63.200 -0.026 0.000 0.935 213 S HN 0.408 nan 8.310 nan 0.000 0.564 214 Q N 1.659 121.455 119.800 -0.008 0.000 2.062 214 Q HA -0.276 4.063 4.340 -0.002 0.000 0.209 214 Q C 1.970 177.972 176.000 0.004 0.000 0.996 214 Q CA 2.393 58.195 55.803 -0.001 0.000 0.859 214 Q CB -0.338 28.400 28.738 0.000 0.000 0.920 214 Q HN 0.880 nan 8.270 nan 0.000 0.415 215 K N -1.176 119.223 120.400 -0.002 0.000 2.365 215 K HA -0.063 4.256 4.320 -0.002 0.000 0.197 215 K C 0.945 177.551 176.600 0.011 0.000 1.042 215 K CA 0.997 57.289 56.287 0.009 0.000 0.987 215 K CB 0.153 32.652 32.500 -0.001 0.000 0.779 215 K HN 0.184 nan 8.250 nan 0.000 0.484 216 D N 2.188 122.575 120.400 -0.023 0.000 2.123 216 D HA -0.170 4.469 4.640 -0.002 0.000 0.196 216 D C 1.675 178.004 176.300 0.049 0.000 0.992 216 D CA 1.378 55.361 54.000 -0.029 0.000 0.833 216 D CB -0.019 40.749 40.800 -0.053 0.000 0.954 216 D HN 0.370 nan 8.370 nan 0.000 0.455 217 E N -0.270 119.948 120.200 0.029 0.000 2.106 217 E HA -0.076 4.273 4.350 -0.002 0.000 0.192 217 E C 2.008 178.623 176.600 0.026 0.000 0.984 217 E CA 0.991 57.406 56.400 0.025 0.000 0.806 217 E CB 0.005 29.710 29.700 0.008 0.000 0.750 217 E HN 0.093 nan 8.360 nan 0.000 0.458 218 T N -0.030 114.546 114.554 0.038 0.000 2.708 218 T HA -0.149 4.201 4.350 -0.002 0.000 0.266 218 T C 1.477 176.197 174.700 0.033 0.000 1.037 218 T CA 1.181 63.296 62.100 0.024 0.000 1.146 218 T CB -0.434 68.456 68.868 0.036 0.000 0.865 218 T HN 0.254 nan 8.240 nan 0.000 0.435 219 F N 1.945 121.848 119.950 -0.078 0.000 2.161 219 F HA -0.104 4.422 4.527 -0.001 0.000 0.300 219 F C 2.028 177.758 175.800 -0.117 0.000 1.089 219 F CA 1.284 59.230 58.000 -0.091 0.000 1.282 219 F CB -0.299 38.657 39.000 -0.073 0.000 1.010 219 F HN 0.178 nan 8.300 nan 0.000 0.485 220 N N 0.081 118.861 118.700 0.135 0.000 2.300 220 N HA -0.117 4.622 4.740 -0.002 0.000 0.179 220 N C 1.778 177.205 175.510 -0.138 0.000 1.016 220 N CA 0.809 53.875 53.050 0.026 0.000 0.876 220 N CB -0.022 38.505 38.487 0.067 0.000 0.979 220 N HN 0.291 nan 8.380 nan 0.000 0.432 221 L N 1.726 122.843 121.223 -0.176 0.000 2.109 221 L HA 0.054 4.393 4.340 -0.002 0.000 0.207 221 L C -1.219 175.391 176.870 -0.434 0.000 1.086 221 L CA 1.434 56.139 54.840 -0.226 0.000 0.760 221 L CB -0.741 41.213 42.059 -0.174 0.000 0.910 221 L HN -0.012 nan 8.230 nan 0.000 0.437 222 P HA -0.145 nan 4.420 nan 0.000 0.216 222 P C 1.338 178.365 177.300 -0.456 0.000 1.153 222 P CA 1.625 64.155 63.100 -0.951 0.000 0.848 222 P CB -0.072 31.186 31.700 -0.736 0.000 0.787 223 R N -0.936 119.354 120.500 -0.350 0.000 2.090 223 R HA 0.030 4.369 4.340 -0.002 0.000 0.228 223 R C 2.397 178.608 176.300 -0.147 0.000 1.110 223 R CA 0.835 56.793 56.100 -0.237 0.000 0.973 223 R CB -0.930 29.213 30.300 -0.261 0.000 0.869 223 R HN 0.205 nan 8.270 nan 0.000 0.440 224 L N -0.327 120.811 121.223 -0.142 0.000 2.093 224 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 224 L C 2.350 179.181 176.870 -0.065 0.000 1.085 224 L CA 1.045 55.834 54.840 -0.084 0.000 0.755 224 L CB -0.241 41.774 42.059 -0.074 0.000 0.904 224 L HN 0.319 nan 8.230 nan 0.000 0.435 225 C N -0.597 118.651 119.300 -0.086 0.000 2.475 225 C HA -0.045 4.414 4.460 -0.002 0.000 0.279 225 C C 2.659 177.655 174.990 0.010 0.000 1.322 225 C CA 0.089 59.102 59.018 -0.008 0.000 1.734 225 C CB -0.457 27.331 27.740 0.080 0.000 2.005 225 C HN 0.419 nan 8.230 nan 0.000 0.495 226 I N 0.716 121.282 120.570 -0.007 0.000 2.226 226 I HA -0.203 3.966 4.170 -0.002 0.000 0.245 226 I C 2.729 178.913 176.117 0.112 0.000 1.100 226 I CA 1.539 62.873 61.300 0.056 0.000 1.374 226 I CB -0.411 37.599 38.000 0.018 0.000 1.057 226 I HN 0.316 nan 8.210 nan 0.000 0.413 227 R N 0.565 121.087 120.500 0.037 0.000 2.115 227 R HA -0.173 4.166 4.340 -0.002 0.000 0.230 227 R C 2.274 178.595 176.300 0.036 0.000 1.111 227 R CA 1.154 57.282 56.100 0.046 0.000 0.976 227 R CB -0.214 30.090 30.300 0.007 0.000 0.870 227 R HN 0.261 nan 8.270 nan 0.000 0.445 228 K N 0.316 120.713 120.400 -0.005 0.000 2.103 228 K HA -0.127 4.192 4.320 -0.002 0.000 0.204 228 K C 1.727 178.239 176.600 -0.148 0.000 1.052 228 K CA 1.166 57.415 56.287 -0.063 0.000 0.945 228 K CB -0.132 32.328 32.500 -0.068 0.000 0.722 228 K HN 0.080 nan 8.250 nan 0.000 0.443 229 F N 0.217 119.979 119.950 -0.313 0.000 2.163 229 F HA 0.129 4.656 4.527 -0.001 0.000 0.297 229 F C -0.104 175.349 175.800 -0.577 0.000 1.094 229 F CA 0.616 58.264 58.000 -0.587 0.000 1.290 229 F CB 0.282 38.882 39.000 -0.666 0.000 1.017 229 F HN -0.158 nan 8.300 nan 0.000 0.483 230 F N 1.574 121.609 119.950 0.141 0.000 2.334 230 F HA 0.309 4.835 4.527 -0.002 0.000 0.367 230 F C -1.646 174.204 175.800 0.083 0.000 1.115 230 F CA -2.322 55.771 58.000 0.155 0.000 1.116 230 F CB 0.570 39.712 39.000 0.236 0.000 1.230 230 F HN -0.172 nan 8.300 nan 0.000 0.484 231 P HA -0.117 nan 4.420 nan 0.000 0.214 231 P C -0.346 177.064 177.300 0.183 0.000 1.162 231 P CA 1.393 64.574 63.100 0.136 0.000 0.879 231 P CB 0.278 32.044 31.700 0.110 0.000 0.786 232 K N 0.439 120.985 120.400 0.242 0.000 2.159 232 K HA 0.353 4.672 4.320 -0.002 0.000 0.266 232 K C 0.146 176.935 176.600 0.315 0.000 0.975 232 K CA -0.660 55.773 56.287 0.243 0.000 0.865 232 K CB 1.443 34.085 32.500 0.235 0.000 1.087 232 K HN 0.014 nan 8.250 nan 0.000 0.446 233 K N 2.094 122.656 120.400 0.270 0.000 2.395 233 K HA 0.581 4.900 4.320 -0.002 0.000 0.247 233 K C -0.984 175.733 176.600 0.194 0.000 0.973 233 K CA -1.192 55.286 56.287 0.318 0.000 0.828 233 K CB 2.208 34.912 32.500 0.340 0.000 1.272 233 K HN 0.270 nan 8.250 nan 0.000 0.439 234 K N 0.053 120.545 120.400 0.154 0.000 2.568 234 K HA 0.428 4.747 4.320 -0.002 0.000 0.273 234 K C -2.180 174.356 176.600 -0.106 0.000 0.951 234 K CA -0.542 55.688 56.287 -0.095 0.000 0.854 234 K CB 2.132 34.480 32.500 -0.252 0.000 1.424 234 K HN 0.813 nan 8.250 nan 0.000 0.427 235 C N 4.159 123.251 119.300 -0.347 0.000 2.608 235 C HA 0.796 5.255 4.460 -0.002 0.000 0.325 235 C C -1.681 172.975 174.990 -0.557 0.000 1.147 235 C CA -0.626 58.260 59.018 -0.222 0.000 1.359 235 C CB -0.243 27.426 27.740 -0.118 0.000 1.912 235 C HN 0.681 nan 8.230 nan 0.000 0.466 236 F N 4.367 124.275 119.950 -0.069 0.000 2.546 236 F HA 0.691 5.217 4.527 -0.002 0.000 0.320 236 F C 0.357 175.976 175.800 -0.301 0.000 1.076 236 F CA -0.636 57.217 58.000 -0.244 0.000 0.928 236 F CB 1.964 40.799 39.000 -0.276 0.000 1.189 236 F HN 0.583 nan 8.300 nan 0.000 0.465 237 V N -0.272 119.446 119.914 -0.327 0.000 2.667 237 V HA 0.706 4.825 4.120 -0.002 0.000 0.308 237 V C -1.229 174.616 176.094 -0.414 0.000 1.048 237 V CA -0.996 61.128 62.300 -0.292 0.000 0.928 237 V CB 1.700 33.205 31.823 -0.529 0.000 1.004 237 V HN 0.550 nan 8.190 nan 0.000 0.444 238 F N 0.973 121.021 119.950 0.164 0.000 2.547 238 F HA 0.581 5.107 4.527 -0.002 0.000 0.316 238 F C 0.130 176.119 175.800 0.315 0.000 1.121 238 F CA -0.762 57.377 58.000 0.232 0.000 0.911 238 F CB 1.501 40.643 39.000 0.237 0.000 1.179 238 F HN 0.511 nan 8.300 nan 0.000 0.443 239 D N 1.914 122.595 120.400 0.469 0.000 2.382 239 D HA 0.075 4.715 4.640 -0.002 0.000 0.240 239 D C 0.543 177.005 176.300 0.271 0.000 1.146 239 D CA -0.181 54.018 54.000 0.333 0.000 0.897 239 D CB 0.596 41.555 40.800 0.265 0.000 1.197 239 D HN 0.207 nan 8.370 nan 0.000 0.432 240 R N 1.692 122.254 120.500 0.103 0.000 2.474 240 R HA -0.095 4.244 4.340 -0.002 0.000 0.290 240 R C -1.588 174.604 176.300 -0.181 0.000 0.918 240 R CA -0.453 55.624 56.100 -0.038 0.000 1.130 240 R CB -0.141 30.130 30.300 -0.048 0.000 0.881 240 R HN 0.310 nan 8.270 nan 0.000 0.416 241 P HA -0.119 nan 4.420 nan 0.000 0.217 241 P C 0.122 177.210 177.300 -0.354 0.000 1.150 241 P CA 1.057 63.587 63.100 -0.951 0.000 0.832 241 P CB 0.226 31.355 31.700 -0.951 0.000 0.787 242 V N -5.931 113.881 119.914 -0.170 0.000 3.130 242 V HA 0.374 4.493 4.120 -0.002 0.000 0.310 242 V C 0.837 177.028 176.094 0.161 0.000 1.158 242 V CA -0.720 61.568 62.300 -0.020 0.000 1.029 242 V CB 1.595 33.361 31.823 -0.094 0.000 1.057 242 V HN -0.002 nan 8.190 nan 0.000 0.436 243 H N -0.183 118.846 119.070 -0.069 0.000 2.451 243 H HA 0.260 4.815 4.556 -0.002 0.000 0.294 243 H C 0.445 175.741 175.328 -0.055 0.000 1.028 243 H CA -0.275 55.742 56.048 -0.052 0.000 1.349 243 H CB 0.349 30.091 29.762 -0.032 0.000 1.444 243 H HN 0.553 nan 8.280 nan 0.000 0.538 244 R N 1.667 122.207 120.500 0.067 0.000 2.465 244 R HA -0.135 4.204 4.340 -0.002 0.000 0.273 244 R C 1.139 177.430 176.300 -0.015 0.000 0.952 244 R CA 0.161 56.264 56.100 0.005 0.000 1.103 244 R CB 0.504 30.787 30.300 -0.028 0.000 0.861 244 R HN 0.362 nan 8.270 nan 0.000 0.425 245 R N 1.309 121.796 120.500 -0.022 0.000 2.152 245 R HA -0.107 4.232 4.340 -0.002 0.000 0.232 245 R C 0.207 176.478 176.300 -0.048 0.000 1.117 245 R CA 1.307 57.388 56.100 -0.033 0.000 0.981 245 R CB 0.009 30.291 30.300 -0.029 0.000 0.870 245 R HN 0.341 nan 8.270 nan 0.000 0.451 246 K N -0.260 120.107 120.400 -0.055 0.000 2.426 246 K HA 0.272 4.591 4.320 -0.002 0.000 0.251 246 K C 0.087 176.633 176.600 -0.090 0.000 0.941 246 K CA -0.325 55.920 56.287 -0.070 0.000 0.808 246 K CB 1.925 34.387 32.500 -0.062 0.000 1.265 246 K HN -0.150 nan 8.250 nan 0.000 0.432 247 L N 2.221 123.377 121.223 -0.112 0.000 2.592 247 L HA 0.165 4.504 4.340 -0.002 0.000 0.227 247 L C 1.719 178.501 176.870 -0.145 0.000 1.127 247 L CA 0.229 54.979 54.840 -0.149 0.000 0.884 247 L CB -0.028 41.923 42.059 -0.180 0.000 1.065 247 L HN 0.805 nan 8.230 nan 0.000 0.457 248 A N 0.088 122.840 122.820 -0.113 0.000 1.948 248 A HA -0.256 4.063 4.320 -0.002 0.000 0.220 248 A C 1.992 179.514 177.584 -0.103 0.000 1.177 248 A CA 1.630 53.604 52.037 -0.105 0.000 0.636 248 A CB -0.284 18.667 19.000 -0.082 0.000 0.815 248 A HN 0.475 nan 8.150 nan 0.000 0.449 249 Q N -1.290 118.454 119.800 -0.093 0.000 2.217 249 Q HA 0.384 4.723 4.340 -0.002 0.000 0.226 249 Q C 1.129 177.085 176.000 -0.073 0.000 0.875 249 Q CA -0.255 55.506 55.803 -0.071 0.000 0.974 249 Q CB 0.284 28.990 28.738 -0.052 0.000 1.079 249 Q HN 0.580 nan 8.270 nan 0.000 0.463 250 L N 0.096 121.248 121.223 -0.118 0.000 2.341 250 L HA -0.031 4.308 4.340 -0.002 0.000 0.214 250 L C 1.657 178.491 176.870 -0.061 0.000 1.115 250 L CA 1.239 55.979 54.840 -0.167 0.000 0.820 250 L CB 0.147 41.990 42.059 -0.360 0.000 0.944 250 L HN 0.204 nan 8.230 nan 0.000 0.452 251 E N 0.201 120.394 120.200 -0.012 0.000 2.171 251 E HA -0.267 4.082 4.350 -0.002 0.000 0.197 251 E C 1.564 178.218 176.600 0.089 0.000 0.997 251 E CA 1.360 57.807 56.400 0.079 0.000 0.810 251 E CB -0.119 29.608 29.700 0.044 0.000 0.738 251 E HN 0.609 nan 8.360 nan 0.000 0.467 252 K N 0.069 120.497 120.400 0.045 0.000 2.361 252 K HA 0.182 4.502 4.320 -0.002 0.000 0.194 252 K C 0.803 177.431 176.600 0.048 0.000 1.032 252 K CA -0.058 56.253 56.287 0.040 0.000 1.048 252 K CB 0.524 33.033 32.500 0.015 0.000 0.842 252 K HN 0.035 nan 8.250 nan 0.000 0.526 253 L N 2.068 123.325 121.223 0.056 0.000 2.349 253 L HA 0.135 4.474 4.340 -0.002 0.000 0.275 253 L C 0.540 177.462 176.870 0.086 0.000 1.115 253 L CA -0.164 54.708 54.840 0.053 0.000 0.820 253 L CB 0.832 42.910 42.059 0.032 0.000 1.135 253 L HN 0.099 nan 8.230 nan 0.000 0.445 254 Q N 0.767 120.606 119.800 0.065 0.000 2.222 254 Q HA 0.039 4.378 4.340 -0.002 0.000 0.211 254 Q C 0.281 176.332 176.000 0.086 0.000 1.013 254 Q CA -0.550 55.296 55.803 0.071 0.000 0.993 254 Q CB 1.061 29.828 28.738 0.049 0.000 1.151 254 Q HN 0.483 nan 8.270 nan 0.000 0.544 255 D N 0.304 120.754 120.400 0.084 0.000 2.219 255 D HA -0.109 4.530 4.640 -0.002 0.000 0.205 255 D C 0.854 177.203 176.300 0.081 0.000 0.970 255 D CA 1.060 55.120 54.000 0.100 0.000 0.851 255 D CB 0.262 41.111 40.800 0.082 0.000 0.943 255 D HN 0.435 nan 8.370 nan 0.000 0.488 256 E N 0.042 120.274 120.200 0.053 0.000 2.442 256 E HA 0.005 4.354 4.350 -0.002 0.000 0.195 256 E C 1.303 177.913 176.600 0.016 0.000 1.030 256 E CA 0.249 56.670 56.400 0.034 0.000 0.869 256 E CB 0.252 29.966 29.700 0.024 0.000 0.857 256 E HN 0.305 nan 8.360 nan 0.000 0.505 257 E N -0.309 119.903 120.200 0.019 0.000 2.435 257 E HA 0.038 4.388 4.350 -0.002 0.000 0.195 257 E C 0.106 176.693 176.600 -0.021 0.000 1.029 257 E CA 0.086 56.482 56.400 -0.008 0.000 0.865 257 E CB 0.404 30.103 29.700 -0.002 0.000 0.833 257 E HN 0.216 nan 8.360 nan 0.000 0.510 258 L N 0.858 122.099 121.223 0.030 0.000 2.387 258 L HA 0.224 4.563 4.340 -0.002 0.000 0.266 258 L C 0.246 177.147 176.870 0.052 0.000 1.059 258 L CA -0.941 53.930 54.840 0.053 0.000 0.801 258 L CB 0.710 42.882 42.059 0.188 0.000 1.223 258 L HN -0.114 nan 8.230 nan 0.000 0.456 259 D N 0.895 121.344 120.400 0.082 0.000 2.487 259 D HA 0.010 4.650 4.640 -0.002 0.000 0.243 259 D C -1.731 174.703 176.300 0.224 0.000 1.154 259 D CA -0.814 53.287 54.000 0.168 0.000 0.876 259 D CB 1.123 42.077 40.800 0.258 0.000 1.161 259 D HN 0.173 nan 8.370 nan 0.000 0.478 260 P HA -0.127 nan 4.420 nan 0.000 0.217 260 P C 0.874 178.263 177.300 0.149 0.000 1.150 260 P CA 0.876 64.057 63.100 0.135 0.000 0.832 260 P CB 0.175 31.932 31.700 0.095 0.000 0.787 261 E N -1.232 119.071 120.200 0.171 0.000 2.072 261 E HA -0.170 4.179 4.350 -0.002 0.000 0.190 261 E C 1.796 178.509 176.600 0.190 0.000 0.982 261 E CA 0.556 57.046 56.400 0.150 0.000 0.803 261 E CB -0.704 29.082 29.700 0.144 0.000 0.755 261 E HN 0.070 nan 8.360 nan 0.000 0.453 262 F N 0.660 120.686 119.950 0.125 0.000 2.126 262 F HA -0.223 4.303 4.527 -0.001 0.000 0.299 262 F C 1.880 177.775 175.800 0.158 0.000 1.096 262 F CA 1.433 59.536 58.000 0.171 0.000 1.255 262 F CB -0.346 38.766 39.000 0.186 0.000 0.997 262 F HN -0.080 nan 8.300 nan 0.000 0.479 263 V N 0.226 120.229 119.914 0.148 0.000 2.392 263 V HA -0.312 3.807 4.120 -0.002 0.000 0.249 263 V C 2.310 178.378 176.094 -0.044 0.000 1.059 263 V CA 2.153 64.465 62.300 0.021 0.000 1.051 263 V CB -0.796 31.095 31.823 0.113 0.000 0.658 263 V HN 0.406 nan 8.190 nan 0.000 0.455 264 Q N 0.009 119.806 119.800 -0.005 0.000 2.137 264 Q HA -0.144 4.195 4.340 -0.002 0.000 0.198 264 Q C 2.170 178.137 176.000 -0.054 0.000 0.960 264 Q CA 1.556 57.350 55.803 -0.014 0.000 0.847 264 Q CB -0.252 28.494 28.738 0.014 0.000 0.915 264 Q HN 0.695 nan 8.270 nan 0.000 0.448 265 Q N -1.001 118.744 119.800 -0.092 0.000 2.119 265 Q HA -0.069 4.270 4.340 -0.002 0.000 0.201 265 Q C 2.040 177.934 176.000 -0.177 0.000 0.972 265 Q CA 1.465 57.154 55.803 -0.190 0.000 0.847 265 Q CB 0.092 28.654 28.738 -0.293 0.000 0.903 265 Q HN 0.213 nan 8.270 nan 0.000 0.433 266 V N 0.836 120.661 119.914 -0.148 0.000 2.307 266 V HA -0.264 3.855 4.120 -0.002 0.000 0.245 266 V C 2.260 178.318 176.094 -0.060 0.000 1.045 266 V CA 1.745 63.993 62.300 -0.086 0.000 1.024 266 V CB -0.954 30.652 31.823 -0.360 0.000 0.651 266 V HN 0.418 nan 8.190 nan 0.000 0.449 267 A N -0.099 122.673 122.820 -0.080 0.000 1.917 267 A HA -0.306 4.013 4.320 -0.002 0.000 0.219 267 A C 1.976 179.519 177.584 -0.068 0.000 1.182 267 A CA 2.369 54.373 52.037 -0.056 0.000 0.633 267 A CB -0.639 18.346 19.000 -0.026 0.000 0.819 267 A HN 0.563 nan 8.150 nan 0.000 0.448 268 D N -1.510 118.857 120.400 -0.057 0.000 2.123 268 D HA -0.064 4.575 4.640 -0.002 0.000 0.200 268 D C 1.618 177.837 176.300 -0.134 0.000 0.976 268 D CA 1.063 55.047 54.000 -0.025 0.000 0.831 268 D CB -0.484 40.342 40.800 0.044 0.000 0.974 268 D HN 0.439 nan 8.370 nan 0.000 0.469 269 F N 1.623 121.246 119.950 -0.545 0.000 2.025 269 F HA -0.319 4.207 4.527 -0.001 0.000 0.297 269 F C 2.377 177.849 175.800 -0.547 0.000 1.132 269 F CA 1.504 58.948 58.000 -0.927 0.000 1.191 269 F CB -0.629 37.984 39.000 -0.644 0.000 0.963 269 F HN -0.003 nan 8.300 nan 0.000 0.481 270 C N -0.264 118.746 119.300 -0.484 0.000 2.401 270 C HA -0.212 4.247 4.460 -0.002 0.000 0.276 270 C C 3.280 177.627 174.990 -1.072 0.000 1.233 270 C CA 1.743 60.231 59.018 -0.883 0.000 1.753 270 C CB -1.567 25.850 27.740 -0.539 0.000 2.029 270 C HN 0.734 nan 8.230 nan 0.000 0.478 271 S N -1.242 114.166 115.700 -0.485 0.000 2.453 271 S HA -0.162 4.307 4.470 -0.002 0.000 0.231 271 S C 1.699 176.205 174.600 -0.156 0.000 1.005 271 S CA 1.104 59.170 58.200 -0.224 0.000 0.949 271 S CB -0.515 62.662 63.200 -0.040 0.000 0.774 271 S HN 0.706 nan 8.310 nan 0.000 0.510 272 Y N 1.680 121.802 120.300 -0.297 0.000 2.184 272 Y HA 0.017 4.567 4.550 -0.001 0.000 0.290 272 Y C 1.971 177.727 175.900 -0.241 0.000 1.129 272 Y CA 1.529 59.530 58.100 -0.164 0.000 1.144 272 Y CB -0.284 38.193 38.460 0.028 0.000 0.995 272 Y HN 0.204 nan 8.280 nan 0.000 0.513 273 I N 0.239 120.555 120.570 -0.423 0.000 2.151 273 I HA -0.365 3.804 4.170 -0.002 0.000 0.243 273 I C 2.408 178.397 176.117 -0.213 0.000 1.080 273 I CA 1.806 62.847 61.300 -0.433 0.000 1.339 273 I CB -1.727 35.859 38.000 -0.691 0.000 1.039 273 I HN 0.310 nan 8.210 nan 0.000 0.409 274 F N 0.633 120.469 119.950 -0.190 0.000 2.171 274 F HA -0.201 4.325 4.527 -0.001 0.000 0.300 274 F C 2.660 178.461 175.800 0.000 0.000 1.090 274 F CA 0.894 58.850 58.000 -0.074 0.000 1.293 274 F CB -0.274 38.674 39.000 -0.086 0.000 1.013 274 F HN 0.043 nan 8.300 nan 0.000 0.486 275 S N -0.761 114.961 115.700 0.037 0.000 2.439 275 S HA -0.015 4.454 4.470 -0.002 0.000 0.224 275 S C 1.474 175.992 174.600 -0.137 0.000 1.029 275 S CA 0.492 58.668 58.200 -0.041 0.000 0.946 275 S CB -0.041 63.120 63.200 -0.065 0.000 0.797 275 S HN 0.360 nan 8.310 nan 0.000 0.504 276 N N 0.428 118.964 118.700 -0.273 0.000 2.332 276 N HA 0.180 4.919 4.740 -0.002 0.000 0.190 276 N C -0.310 175.096 175.510 -0.172 0.000 1.117 276 N CA 0.110 52.965 53.050 -0.324 0.000 0.883 276 N CB 0.403 38.444 38.487 -0.743 0.000 1.089 276 N HN 0.078 nan 8.380 nan 0.000 0.480 277 S N 2.352 117.985 115.700 -0.111 0.000 2.498 277 S HA 0.046 4.515 4.470 -0.002 0.000 0.281 277 S C 0.496 175.116 174.600 0.033 0.000 1.265 277 S CA -0.105 58.099 58.200 0.006 0.000 1.071 277 S CB 0.601 63.831 63.200 0.051 0.000 0.894 277 S HN 0.217 nan 8.310 nan 0.000 0.491 278 K N 2.380 122.813 120.400 0.055 0.000 2.090 278 K HA 0.279 4.598 4.320 -0.002 0.000 0.250 278 K C -0.461 176.184 176.600 0.075 0.000 1.004 278 K CA -0.564 55.749 56.287 0.044 0.000 0.919 278 K CB 0.312 32.851 32.500 0.065 0.000 1.045 278 K HN 0.333 nan 8.250 nan 0.000 0.471 279 T N 2.126 116.720 114.554 0.066 0.000 2.902 279 T HA 0.000 4.350 4.350 -0.002 0.000 0.301 279 T C 0.041 174.815 174.700 0.123 0.000 1.012 279 T CA -0.048 62.126 62.100 0.123 0.000 1.151 279 T CB 0.509 69.474 68.868 0.162 0.000 0.946 279 T HN 0.508 nan 8.240 nan 0.000 0.542 280 K N 2.376 122.856 120.400 0.134 0.000 2.382 280 K HA 0.243 4.562 4.320 -0.002 0.000 0.275 280 K C -0.230 176.433 176.600 0.106 0.000 1.009 280 K CA 0.256 56.623 56.287 0.134 0.000 0.970 280 K CB 0.416 33.001 32.500 0.142 0.000 0.934 280 K HN 0.557 nan 8.250 nan 0.000 0.479 281 T N 4.370 118.991 114.554 0.111 0.000 2.912 281 T HA 0.419 4.768 4.350 -0.002 0.000 0.299 281 T C -0.757 173.958 174.700 0.024 0.000 1.052 281 T CA -0.749 61.392 62.100 0.069 0.000 0.996 281 T CB 0.594 69.517 68.868 0.091 0.000 1.070 281 T HN 0.460 nan 8.240 nan 0.000 0.465 282 L N 1.422 122.597 121.223 -0.080 0.000 2.454 282 L HA 0.485 4.824 4.340 -0.002 0.000 0.256 282 L C 0.953 177.551 176.870 -0.453 0.000 1.136 282 L CA -0.903 53.785 54.840 -0.254 0.000 0.804 282 L CB 0.564 42.505 42.059 -0.196 0.000 1.181 282 L HN 0.558 nan 8.230 nan 0.000 0.469 283 S N 0.457 115.635 115.700 -0.870 0.000 2.558 283 S HA 0.233 4.702 4.470 -0.002 0.000 0.288 283 S C 1.018 175.437 174.600 -0.303 0.000 1.318 283 S CA 0.562 58.333 58.200 -0.715 0.000 1.056 283 S CB 0.673 63.451 63.200 -0.703 0.000 0.853 283 S HN 1.033 nan 8.310 nan 0.000 0.505 284 G N 1.494 110.195 108.800 -0.165 0.000 2.225 284 G HA2 -0.061 3.899 3.960 -0.002 0.000 0.254 284 G HA3 -0.061 3.899 3.960 -0.002 0.000 0.254 284 G C 0.906 175.769 174.900 -0.061 0.000 0.988 284 G CA 0.308 45.353 45.100 -0.090 0.000 0.625 284 G HN 2.049 nan 8.290 nan 0.000 0.527 285 G N -0.747 108.011 108.800 -0.069 0.000 2.163 285 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.213 285 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.213 285 G C 0.334 175.221 174.900 -0.021 0.000 0.991 285 G CA 0.180 45.266 45.100 -0.023 0.000 0.653 285 G HN 1.282 nan 8.290 nan 0.000 0.518 286 I N 1.296 121.839 120.570 -0.045 0.000 2.588 286 I HA 0.167 4.336 4.170 -0.002 0.000 0.283 286 I C 0.966 177.072 176.117 -0.018 0.000 1.119 286 I CA -0.004 61.276 61.300 -0.034 0.000 1.419 286 I CB 0.811 38.781 38.000 -0.049 0.000 1.394 286 I HN 0.164 nan 8.210 nan 0.000 0.562 287 Q N 4.243 124.041 119.800 -0.003 0.000 2.288 287 Q HA 0.295 4.634 4.340 -0.002 0.000 0.254 287 Q C -0.781 175.224 176.000 0.008 0.000 0.932 287 Q CA -0.518 55.294 55.803 0.016 0.000 0.902 287 Q CB 1.988 30.739 28.738 0.022 0.000 1.203 287 Q HN 0.430 nan 8.270 nan 0.000 0.415 288 V N 4.814 124.745 119.914 0.027 0.000 2.408 288 V HA 0.058 4.177 4.120 -0.002 0.000 0.267 288 V C 0.192 176.301 176.094 0.024 0.000 1.047 288 V CA -0.316 61.999 62.300 0.025 0.000 0.937 288 V CB 0.244 32.096 31.823 0.048 0.000 0.999 288 V HN 0.801 nan 8.190 nan 0.000 0.472 289 N N 4.477 123.181 118.700 0.006 0.000 2.776 289 N HA 0.421 5.160 4.740 -0.002 0.000 0.319 289 N C 1.317 176.833 175.510 0.010 0.000 1.316 289 N CA -0.093 52.959 53.050 0.003 0.000 0.890 289 N CB 0.293 38.771 38.487 -0.014 0.000 1.165 289 N HN 0.339 nan 8.380 nan 0.000 0.596 290 G N -0.533 108.272 108.800 0.009 0.000 2.459 290 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.217 290 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.217 290 G C -0.976 173.930 174.900 0.010 0.000 1.183 290 G CA 0.831 45.941 45.100 0.016 0.000 0.776 290 G HN 0.519 nan 8.290 nan 0.000 0.552 291 P HA -0.009 nan 4.420 nan 0.000 0.217 291 P C 1.888 179.177 177.300 -0.018 0.000 1.150 291 P CA 0.959 64.054 63.100 -0.009 0.000 0.832 291 P CB -0.007 31.686 31.700 -0.012 0.000 0.787 292 R N -1.313 119.177 120.500 -0.017 0.000 2.115 292 R HA -0.028 4.311 4.340 -0.002 0.000 0.226 292 R C 2.123 178.411 176.300 -0.020 0.000 1.100 292 R CA 0.665 56.749 56.100 -0.027 0.000 0.980 292 R CB -1.062 29.224 30.300 -0.024 0.000 0.875 292 R HN 0.137 nan 8.270 nan 0.000 0.445 293 L N 1.536 122.762 121.223 0.005 0.000 2.027 293 L HA -0.150 4.189 4.340 -0.002 0.000 0.206 293 L C 2.240 179.115 176.870 0.009 0.000 1.074 293 L CA 1.828 56.684 54.840 0.026 0.000 0.745 293 L CB -0.550 41.541 42.059 0.053 0.000 0.898 293 L HN 0.168 nan 8.230 nan 0.000 0.433 294 E N -1.180 119.021 120.200 0.001 0.000 2.065 294 E HA -0.315 4.034 4.350 -0.002 0.000 0.201 294 E C 2.245 178.823 176.600 -0.037 0.000 1.016 294 E CA 1.797 58.192 56.400 -0.010 0.000 0.818 294 E CB -0.302 29.392 29.700 -0.010 0.000 0.749 294 E HN 0.533 nan 8.360 nan 0.000 0.453 295 S N -0.298 115.369 115.700 -0.055 0.000 2.402 295 S HA -0.088 4.381 4.470 -0.002 0.000 0.229 295 S C 2.062 176.568 174.600 -0.158 0.000 1.021 295 S CA 0.770 58.915 58.200 -0.090 0.000 0.974 295 S CB -0.236 62.913 63.200 -0.085 0.000 0.800 295 S HN 0.341 nan 8.310 nan 0.000 0.484 296 L N 0.907 122.029 121.223 -0.168 0.000 2.017 296 L HA -0.073 4.267 4.340 -0.002 0.000 0.208 296 L C 2.546 179.266 176.870 -0.250 0.000 1.073 296 L CA 1.229 55.880 54.840 -0.315 0.000 0.745 296 L CB -0.727 41.250 42.059 -0.137 0.000 0.894 296 L HN 0.236 nan 8.230 nan 0.000 0.432 297 V N 0.333 120.217 119.914 -0.050 0.000 2.282 297 V HA -0.335 3.784 4.120 -0.002 0.000 0.249 297 V C 2.426 178.512 176.094 -0.013 0.000 1.057 297 V CA 1.899 64.215 62.300 0.026 0.000 1.032 297 V CB -0.452 31.394 31.823 0.038 0.000 0.645 297 V HN 0.340 nan 8.190 nan 0.000 0.447 298 L N -0.592 120.597 121.223 -0.057 0.000 1.994 298 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 298 L C 2.673 179.495 176.870 -0.079 0.000 1.071 298 L CA 2.124 56.929 54.840 -0.058 0.000 0.745 298 L CB -1.147 40.875 42.059 -0.062 0.000 0.892 298 L HN 0.337 nan 8.230 nan 0.000 0.431 299 T N -1.021 113.437 114.554 -0.161 0.000 2.635 299 T HA -0.260 4.089 4.350 -0.002 0.000 0.267 299 T C 1.731 176.382 174.700 -0.082 0.000 1.040 299 T CA 1.855 63.839 62.100 -0.193 0.000 1.156 299 T CB -0.492 68.150 68.868 -0.375 0.000 0.863 299 T HN 0.322 nan 8.240 nan 0.000 0.430 300 Y N 0.311 120.605 120.300 -0.010 0.000 2.263 300 Y HA -0.035 4.514 4.550 -0.001 0.000 0.292 300 Y C 2.689 178.559 175.900 -0.051 0.000 1.130 300 Y CA -0.110 57.983 58.100 -0.011 0.000 1.179 300 Y CB -0.265 38.211 38.460 0.027 0.000 0.998 300 Y HN -0.008 nan 8.280 nan 0.000 0.532 301 V N 0.544 120.517 119.914 0.098 0.000 2.407 301 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 301 V C 1.619 177.681 176.094 -0.053 0.000 1.055 301 V CA 1.843 64.145 62.300 0.003 0.000 1.049 301 V CB -0.526 31.299 31.823 0.004 0.000 0.662 301 V HN 0.457 nan 8.190 nan 0.000 0.455 302 N N 0.670 119.348 118.700 -0.037 0.000 2.188 302 N HA -0.068 4.672 4.740 -0.002 0.000 0.184 302 N C 1.839 177.309 175.510 -0.067 0.000 1.018 302 N CA 1.550 54.569 53.050 -0.052 0.000 0.858 302 N CB -0.525 37.937 38.487 -0.042 0.000 0.989 302 N HN 0.475 nan 8.380 nan 0.000 0.426 303 A N 0.580 123.374 122.820 -0.042 0.000 1.969 303 A HA 0.004 4.323 4.320 -0.002 0.000 0.218 303 A C 2.220 179.712 177.584 -0.154 0.000 1.169 303 A CA 0.766 52.775 52.037 -0.048 0.000 0.635 303 A CB -0.540 18.480 19.000 0.033 0.000 0.810 303 A HN 0.215 nan 8.150 nan 0.000 0.445 304 I N -0.314 120.102 120.570 -0.257 0.000 2.439 304 I HA -0.140 4.029 4.170 -0.002 0.000 0.251 304 I C 1.830 177.658 176.117 -0.481 0.000 1.139 304 I CA 1.149 62.094 61.300 -0.592 0.000 1.438 304 I CB 0.003 37.550 38.000 -0.756 0.000 1.085 304 I HN 0.145 nan 8.210 nan 0.000 0.427 305 S N -0.210 115.329 115.700 -0.269 0.000 2.650 305 S HA -0.014 4.455 4.470 -0.002 0.000 0.219 305 S C 1.877 176.408 174.600 -0.115 0.000 0.960 305 S CA 0.767 58.862 58.200 -0.176 0.000 0.925 305 S CB -0.092 63.038 63.200 -0.116 0.000 0.775 305 S HN 0.579 nan 8.310 nan 0.000 0.525 306 S N 0.686 116.317 115.700 -0.115 0.000 2.506 306 S HA 0.459 4.928 4.470 -0.002 0.000 0.230 306 S C 1.123 175.699 174.600 -0.040 0.000 1.066 306 S CA 0.474 58.636 58.200 -0.063 0.000 0.940 306 S CB 0.324 63.494 63.200 -0.050 0.000 0.818 306 S HN 0.592 nan 8.310 nan 0.000 0.518 307 G N 0.933 109.708 108.800 -0.043 0.000 2.481 307 G HA2 0.342 4.301 3.960 -0.002 0.000 0.234 307 G HA3 0.342 4.301 3.960 -0.002 0.000 0.234 307 G C -0.524 174.388 174.900 0.021 0.000 2.038 307 G CA -0.231 44.869 45.100 0.001 0.000 0.899 307 G HN 0.622 nan 8.290 nan 0.000 0.543 308 D N 0.000 120.424 120.400 0.041 0.000 6.856 308 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 308 D CA 0.000 54.064 54.000 0.106 0.000 0.868 308 D CB 0.000 40.858 40.800 0.097 0.000 0.688 308 D HN 0.000 nan 8.370 nan 0.000 0.683