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 1jx9_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.543 174.600 -0.095 0.000 1.055 3 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 3 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 4 S N 3.066 118.702 115.700 -0.107 0.000 2.420 4 S HA -0.130 3.994 4.470 -0.576 0.000 0.237 4 S C 1.648 176.008 174.600 -0.400 0.000 1.023 4 S CA 1.665 59.756 58.200 -0.181 0.000 0.991 4 S CB -0.595 62.534 63.200 -0.117 0.000 0.792 4 S HN 1.512 nan 8.310 nan 0.000 0.488 5 S N 0.159 115.694 115.700 -0.275 0.000 2.577 5 S HA 0.243 4.367 4.470 -0.576 0.000 0.219 5 S C 0.134 174.660 174.600 -0.124 0.000 0.962 5 S CA -0.593 57.442 58.200 -0.276 0.000 0.921 5 S CB -0.317 62.893 63.200 0.017 0.000 0.789 5 S HN 0.668 nan 8.310 nan 0.000 0.497 6 E N 1.200 121.321 120.200 -0.132 0.000 2.227 6 E HA 0.488 4.492 4.350 -0.576 0.000 0.282 6 E C -1.128 175.457 176.600 -0.025 0.000 1.015 6 E CA -0.619 55.750 56.400 -0.051 0.000 0.823 6 E CB 0.713 30.387 29.700 -0.044 0.000 1.081 6 E HN 0.463 nan 8.360 nan 0.000 0.396 7 I N 4.879 125.449 120.570 -0.001 0.000 2.410 7 I HA 0.270 4.094 4.170 -0.576 0.000 0.286 7 I C -0.184 175.946 176.117 0.021 0.000 1.009 7 I CA -0.735 60.576 61.300 0.018 0.000 1.111 7 I CB 1.598 39.594 38.000 -0.008 0.000 1.262 7 I HN 0.374 nan 8.210 nan 0.000 0.443 8 K N 7.569 128.015 120.400 0.076 0.000 2.185 8 K HA 0.645 4.620 4.320 -0.576 0.000 0.269 8 K C -1.141 175.557 176.600 0.163 0.000 0.987 8 K CA -0.491 55.851 56.287 0.092 0.000 0.865 8 K CB 1.195 33.730 32.500 0.058 0.000 1.090 8 K HN 0.567 nan 8.250 nan 0.000 0.450 9 I N 4.610 125.243 120.570 0.105 0.000 2.382 9 I HA 0.256 4.081 4.170 -0.576 0.000 0.286 9 I C -0.904 175.281 176.117 0.112 0.000 1.002 9 I CA -1.100 60.265 61.300 0.108 0.000 1.135 9 I CB 1.904 39.942 38.000 0.064 0.000 1.288 9 I HN 0.227 nan 8.210 nan 0.000 0.448 10 V N 6.770 126.786 119.914 0.169 0.000 2.487 10 V HA 0.491 4.266 4.120 -0.576 0.000 0.298 10 V C -0.069 176.099 176.094 0.124 0.000 1.028 10 V CA -0.668 61.708 62.300 0.126 0.000 0.860 10 V CB 2.030 33.937 31.823 0.140 0.000 0.991 10 V HN 0.666 nan 8.190 nan 0.000 0.427 11 R N 2.575 123.118 120.500 0.072 0.000 2.532 11 R HA 0.503 4.497 4.340 -0.576 0.000 0.295 11 R C -0.573 175.763 176.300 0.061 0.000 0.968 11 R CA -0.777 55.367 56.100 0.074 0.000 0.916 11 R CB 1.680 32.000 30.300 0.034 0.000 1.124 11 R HN 0.895 nan 8.270 nan 0.000 0.463 12 D N 0.833 121.289 120.400 0.093 0.000 2.469 12 D HA -0.022 4.272 4.640 -0.576 0.000 0.278 12 D C 0.281 176.609 176.300 0.047 0.000 1.231 12 D CA -0.356 53.687 54.000 0.072 0.000 1.075 12 D CB 0.454 41.322 40.800 0.113 0.000 1.121 12 D HN 0.467 nan 8.370 nan 0.000 0.571 13 E N -1.882 118.339 120.200 0.035 0.000 2.478 13 E HA -0.097 3.908 4.350 -0.576 0.000 0.198 13 E C 0.377 176.817 176.600 -0.266 0.000 1.046 13 E CA 0.566 56.904 56.400 -0.103 0.000 0.870 13 E CB -0.209 29.408 29.700 -0.138 0.000 0.818 13 E HN 0.414 nan 8.360 nan 0.000 0.527 14 Y N -1.009 119.296 120.300 0.008 0.000 2.531 14 Y HA 0.257 4.463 4.550 -0.574 0.000 0.249 14 Y C 1.479 177.380 175.900 0.001 0.000 1.168 14 Y CA 0.139 58.242 58.100 0.005 0.000 1.226 14 Y CB 1.427 39.891 38.460 0.006 0.000 1.177 14 Y HN 0.073 nan 8.280 nan 0.000 0.527 15 G N 0.817 109.670 108.800 0.088 0.000 2.179 15 G HA2 -0.359 3.256 3.960 -0.576 0.000 0.260 15 G HA3 -0.359 3.256 3.960 -0.576 0.000 0.260 15 G C 0.429 175.359 174.900 0.051 0.000 0.977 15 G CA 0.132 45.260 45.100 0.048 0.000 0.641 15 G HN 0.331 nan 8.290 nan 0.000 0.533 16 M N 2.979 122.632 119.600 0.090 0.000 2.268 16 M HA 0.359 4.493 4.480 -0.576 0.000 0.349 16 M C -1.833 174.501 176.300 0.057 0.000 1.485 16 M CA -1.434 53.896 55.300 0.049 0.000 1.094 16 M CB 0.721 33.360 32.600 0.065 0.000 1.843 16 M HN 0.088 nan 8.290 nan 0.000 0.460 17 P HA 0.156 nan 4.420 nan 0.000 0.285 17 P C -1.555 175.645 177.300 -0.167 0.000 1.259 17 P CA 0.101 63.175 63.100 -0.044 0.000 0.794 17 P CB 0.635 32.274 31.700 -0.102 0.000 0.940 18 H N 3.387 122.398 119.070 -0.098 0.000 2.646 18 H HA 0.336 4.548 4.556 -0.574 0.000 0.328 18 H C -0.028 175.161 175.328 -0.232 0.000 0.998 18 H CA -0.721 55.213 56.048 -0.190 0.000 1.225 18 H CB 1.446 31.157 29.762 -0.086 0.000 1.457 18 H HN 0.270 nan 8.280 nan 0.000 0.505 19 I N 3.997 124.370 120.570 -0.328 0.000 2.385 19 I HA 0.168 3.992 4.170 -0.576 0.000 0.294 19 I C -0.396 175.432 176.117 -0.482 0.000 0.988 19 I CA -0.516 60.624 61.300 -0.268 0.000 1.265 19 I CB 0.546 38.387 38.000 -0.265 0.000 1.388 19 I HN 0.457 nan 8.210 nan 0.000 0.480 20 Y N 3.943 124.216 120.300 -0.044 0.000 2.338 20 Y HA 0.717 4.923 4.550 -0.574 0.000 0.333 20 Y C 0.180 176.059 175.900 -0.035 0.000 0.968 20 Y CA -0.704 57.374 58.100 -0.036 0.000 1.123 20 Y CB 2.028 40.473 38.460 -0.026 0.000 1.165 20 Y HN 0.711 nan 8.280 nan 0.000 0.452 21 A N 2.163 125.024 122.820 0.068 0.000 2.604 21 A HA 0.502 4.477 4.320 -0.576 0.000 0.295 21 A C -0.439 177.168 177.584 0.037 0.000 1.067 21 A CA -0.870 51.196 52.037 0.048 0.000 0.683 21 A CB 1.183 20.221 19.000 0.063 0.000 1.281 21 A HN 0.642 nan 8.150 nan 0.000 0.407 22 N N 0.532 119.238 118.700 0.010 0.000 2.173 22 N HA 0.025 4.420 4.740 -0.576 0.000 0.184 22 N C 0.144 175.687 175.510 0.055 0.000 1.025 22 N CA 1.901 54.958 53.050 0.011 0.000 0.852 22 N CB -0.150 38.316 38.487 -0.036 0.000 0.998 22 N HN 0.913 nan 8.380 nan 0.000 0.427 23 D N -2.167 118.295 120.400 0.103 0.000 2.449 23 D HA 0.307 4.602 4.640 -0.576 0.000 0.250 23 D C 0.776 177.236 176.300 0.266 0.000 1.050 23 D CA -0.563 53.547 54.000 0.183 0.000 1.024 23 D CB 0.352 41.280 40.800 0.214 0.000 1.218 23 D HN -0.196 nan 8.370 nan 0.000 0.566 24 T N -1.003 113.726 114.554 0.293 0.000 2.652 24 T HA -0.165 3.840 4.350 -0.576 0.000 0.267 24 T C 1.234 176.212 174.700 0.465 0.000 1.039 24 T CA 1.447 63.770 62.100 0.371 0.000 1.153 24 T CB -0.668 68.391 68.868 0.319 0.000 0.863 24 T HN 0.568 nan 8.240 nan 0.000 0.428 25 W N 1.542 122.995 121.300 0.254 0.000 2.335 25 W HA -0.201 4.115 4.660 -0.574 0.000 0.311 25 W C 2.187 178.814 176.519 0.179 0.000 1.213 25 W CA 1.579 59.045 57.345 0.202 0.000 1.274 25 W CB -0.482 29.037 29.460 0.098 0.000 1.148 25 W HN 0.427 nan 8.180 nan 0.000 0.498 26 H N -0.802 118.454 119.070 0.309 0.000 2.389 26 H HA -0.136 4.074 4.556 -0.576 0.000 0.299 26 H C 1.907 177.226 175.328 -0.015 0.000 1.081 26 H CA 1.863 57.946 56.048 0.059 0.000 1.345 26 H CB -0.726 29.104 29.762 0.113 0.000 1.393 26 H HN 0.142 nan 8.280 nan 0.000 0.520 27 L N -0.252 121.047 121.223 0.126 0.000 1.970 27 L HA -0.150 3.844 4.340 -0.576 0.000 0.212 27 L C 1.476 178.231 176.870 -0.191 0.000 1.071 27 L CA 1.725 56.511 54.840 -0.089 0.000 0.751 27 L CB -0.744 41.197 42.059 -0.196 0.000 0.889 27 L HN 0.151 nan 8.230 nan 0.000 0.432 28 F N -2.075 117.902 119.950 0.044 0.000 2.502 28 F HA -0.140 4.040 4.527 -0.578 0.000 0.298 28 F C 2.198 177.923 175.800 -0.124 0.000 1.111 28 F CA 1.046 59.066 58.000 0.035 0.000 1.445 28 F CB -0.756 38.293 39.000 0.081 0.000 1.081 28 F HN 0.194 nan 8.300 nan 0.000 0.558 29 Y N 0.723 120.872 120.300 -0.251 0.000 2.200 29 Y HA -0.054 4.151 4.550 -0.575 0.000 0.290 29 Y C 2.424 178.183 175.900 -0.235 0.000 1.137 29 Y CA 1.477 59.322 58.100 -0.424 0.000 1.163 29 Y CB -0.856 37.136 38.460 -0.781 0.000 0.988 29 Y HN -0.005 nan 8.280 nan 0.000 0.518 30 G N -0.947 107.912 108.800 0.100 0.000 2.422 30 G HA2 -0.305 3.310 3.960 -0.576 0.000 0.218 30 G HA3 -0.305 3.310 3.960 -0.576 0.000 0.218 30 G C 1.558 176.465 174.900 0.012 0.000 1.140 30 G CA 0.876 46.011 45.100 0.058 0.000 0.775 30 G HN 0.488 nan 8.290 nan 0.000 0.545 31 Y N 2.184 122.340 120.300 -0.240 0.000 2.114 31 Y HA -0.047 4.156 4.550 -0.579 0.000 0.284 31 Y C 2.751 178.352 175.900 -0.499 0.000 1.143 31 Y CA 1.228 59.133 58.100 -0.324 0.000 1.135 31 Y CB -0.926 37.355 38.460 -0.297 0.000 0.980 31 Y HN 0.127 nan 8.280 nan 0.000 0.499 32 G N -1.185 107.237 108.800 -0.629 0.000 2.442 32 G HA2 -0.362 3.252 3.960 -0.576 0.000 0.219 32 G HA3 -0.362 3.252 3.960 -0.576 0.000 0.219 32 G C 1.709 176.351 174.900 -0.431 0.000 1.141 32 G CA 0.997 45.551 45.100 -0.911 0.000 0.763 32 G HN 0.533 nan 8.290 nan 0.000 0.554 33 Y N 1.722 121.782 120.300 -0.399 0.000 2.128 33 Y HA -0.228 3.976 4.550 -0.576 0.000 0.284 33 Y C 2.974 178.688 175.900 -0.310 0.000 1.154 33 Y CA 2.257 60.190 58.100 -0.278 0.000 1.149 33 Y CB -0.336 38.023 38.460 -0.168 0.000 0.976 33 Y HN 0.130 nan 8.280 nan 0.000 0.505 34 V N -3.288 116.556 119.914 -0.118 0.000 2.548 34 V HA -0.161 3.613 4.120 -0.576 0.000 0.249 34 V C 2.090 178.039 176.094 -0.242 0.000 1.055 34 V CA 1.537 63.709 62.300 -0.213 0.000 1.065 34 V CB -1.456 30.308 31.823 -0.097 0.000 0.681 34 V HN 0.228 nan 8.190 nan 0.000 0.462 35 V N 1.348 121.148 119.914 -0.189 0.000 2.295 35 V HA -0.207 3.567 4.120 -0.576 0.000 0.246 35 V C 3.147 179.114 176.094 -0.212 0.000 1.049 35 V CA 2.365 64.566 62.300 -0.165 0.000 1.024 35 V CB -1.343 30.354 31.823 -0.209 0.000 0.648 35 V HN 0.652 nan 8.190 nan 0.000 0.447 36 A N -1.104 121.541 122.820 -0.291 0.000 1.978 36 A HA -0.288 3.687 4.320 -0.576 0.000 0.220 36 A C 2.178 179.603 177.584 -0.265 0.000 1.170 36 A CA 1.952 53.870 52.037 -0.197 0.000 0.636 36 A CB -0.427 18.503 19.000 -0.117 0.000 0.810 36 A HN 0.648 nan 8.150 nan 0.000 0.448 37 Q N -0.876 118.535 119.800 -0.648 0.000 2.083 37 Q HA -0.130 3.865 4.340 -0.576 0.000 0.198 37 Q C 1.234 177.051 176.000 -0.306 0.000 0.969 37 Q CA 1.376 56.700 55.803 -0.800 0.000 0.838 37 Q CB -0.069 28.030 28.738 -1.066 0.000 0.900 37 Q HN 0.597 nan 8.270 nan 0.000 0.436 38 D N -0.341 119.928 120.400 -0.218 0.000 2.201 38 D HA -0.005 4.289 4.640 -0.576 0.000 0.209 38 D C 0.824 177.111 176.300 -0.023 0.000 0.961 38 D CA 0.864 54.805 54.000 -0.098 0.000 0.861 38 D CB 0.382 41.133 40.800 -0.081 0.000 0.997 38 D HN 0.004 nan 8.370 nan 0.000 0.486 39 R N 0.650 121.144 120.500 -0.011 0.000 2.698 39 R HA 0.166 4.160 4.340 -0.576 0.000 0.422 39 R C 1.215 177.569 176.300 0.090 0.000 1.073 39 R CA -0.223 55.903 56.100 0.043 0.000 1.054 39 R CB 0.144 30.463 30.300 0.031 0.000 1.373 39 R HN 0.068 nan 8.270 nan 0.000 0.593 40 L N 0.487 121.796 121.223 0.143 0.000 2.013 40 L HA -0.122 3.872 4.340 -0.576 0.000 0.212 40 L C 1.816 178.896 176.870 0.350 0.000 1.073 40 L CA 1.901 56.896 54.840 0.258 0.000 0.753 40 L CB -0.526 41.747 42.059 0.358 0.000 0.890 40 L HN 0.199 nan 8.230 nan 0.000 0.432 41 F N -0.008 120.002 119.950 0.100 0.000 2.146 41 F HA -0.221 3.961 4.527 -0.575 0.000 0.298 41 F C 2.698 178.443 175.800 -0.092 0.000 1.096 41 F CA 2.042 59.920 58.000 -0.203 0.000 1.275 41 F CB -0.445 38.273 39.000 -0.470 0.000 1.008 41 F HN 0.325 nan 8.300 nan 0.000 0.480 42 Q N -0.437 119.378 119.800 0.026 0.000 2.096 42 Q HA -0.228 3.766 4.340 -0.576 0.000 0.204 42 Q C 2.051 178.037 176.000 -0.025 0.000 0.982 42 Q CA 1.859 57.639 55.803 -0.037 0.000 0.850 42 Q CB -0.070 28.691 28.738 0.038 0.000 0.901 42 Q HN 0.336 nan 8.270 nan 0.000 0.422 43 M N 0.158 119.807 119.600 0.080 0.000 2.200 43 M HA -0.101 4.033 4.480 -0.576 0.000 0.265 43 M C 1.989 178.522 176.300 0.388 0.000 1.066 43 M CA 1.287 56.717 55.300 0.216 0.000 1.127 43 M CB -0.806 31.877 32.600 0.139 0.000 1.379 43 M HN 0.219 nan 8.290 nan 0.000 0.420 44 E N 0.917 121.298 120.200 0.302 0.000 2.051 44 E HA -0.145 3.859 4.350 -0.576 0.000 0.192 44 E C 1.854 178.420 176.600 -0.057 0.000 0.991 44 E CA 1.493 58.033 56.400 0.233 0.000 0.799 44 E CB -0.053 29.834 29.700 0.312 0.000 0.748 44 E HN 0.218 nan 8.360 nan 0.000 0.449 45 M N 0.068 119.498 119.600 -0.283 0.000 2.254 45 M HA 0.121 4.255 4.480 -0.576 0.000 0.265 45 M C 2.221 178.403 176.300 -0.197 0.000 1.066 45 M CA 1.371 56.455 55.300 -0.360 0.000 1.123 45 M CB -1.189 31.053 32.600 -0.597 0.000 1.388 45 M HN 0.283 nan 8.290 nan 0.000 0.425 46 A N 0.120 122.881 122.820 -0.098 0.000 1.930 46 A HA -0.171 3.804 4.320 -0.576 0.000 0.217 46 A C 2.360 179.914 177.584 -0.049 0.000 1.175 46 A CA 1.711 53.722 52.037 -0.043 0.000 0.627 46 A CB -0.672 18.340 19.000 0.021 0.000 0.815 46 A HN 0.469 nan 8.150 nan 0.000 0.443 47 R N -0.267 120.207 120.500 -0.043 0.000 2.083 47 R HA -0.158 3.836 4.340 -0.576 0.000 0.237 47 R C 2.300 178.495 176.300 -0.176 0.000 1.137 47 R CA 1.898 57.885 56.100 -0.188 0.000 0.951 47 R CB -0.268 29.733 30.300 -0.498 0.000 0.851 47 R HN 0.507 nan 8.270 nan 0.000 0.434 48 R N -0.331 120.079 120.500 -0.150 0.000 2.115 48 R HA -0.008 3.986 4.340 -0.576 0.000 0.230 48 R C 2.407 178.693 176.300 -0.023 0.000 1.111 48 R CA 1.582 57.614 56.100 -0.115 0.000 0.976 48 R CB -0.015 30.186 30.300 -0.165 0.000 0.870 48 R HN 0.225 nan 8.270 nan 0.000 0.445 49 S N 0.066 115.758 115.700 -0.013 0.000 2.355 49 S HA -0.115 4.010 4.470 -0.576 0.000 0.222 49 S C 2.039 176.679 174.600 0.066 0.000 1.031 49 S CA 1.822 60.117 58.200 0.157 0.000 0.993 49 S CB -0.266 62.976 63.200 0.070 0.000 0.859 49 S HN 0.542 nan 8.310 nan 0.000 0.453 50 T N -0.235 114.271 114.554 -0.079 0.000 3.085 50 T HA 0.100 4.104 4.350 -0.576 0.000 0.263 50 T C 1.332 175.864 174.700 -0.279 0.000 1.127 50 T CA 0.627 62.601 62.100 -0.209 0.000 1.103 50 T CB -0.135 68.586 68.868 -0.246 0.000 0.921 50 T HN 0.352 nan 8.240 nan 0.000 0.510 51 Q N 0.141 119.852 119.800 -0.147 0.000 2.214 51 Q HA 0.377 4.372 4.340 -0.576 0.000 0.229 51 Q C 1.060 177.066 176.000 0.009 0.000 0.835 51 Q CA 0.086 55.861 55.803 -0.046 0.000 0.953 51 Q CB 0.952 29.699 28.738 0.015 0.000 1.131 51 Q HN 0.654 nan 8.270 nan 0.000 0.501 52 G N 1.998 110.781 108.800 -0.028 0.000 2.248 52 G HA2 -0.235 3.379 3.960 -0.576 0.000 0.263 52 G HA3 -0.235 3.379 3.960 -0.576 0.000 0.263 52 G C 0.340 175.255 174.900 0.025 0.000 1.082 52 G CA 0.611 45.698 45.100 -0.022 0.000 0.863 52 G HN 0.347 nan 8.290 nan 0.000 0.495 53 T N -3.426 111.139 114.554 0.019 0.000 3.296 53 T HA 0.460 4.465 4.350 -0.576 0.000 0.285 53 T C 1.800 176.464 174.700 -0.060 0.000 1.014 53 T CA 0.612 62.700 62.100 -0.021 0.000 0.920 53 T CB 0.968 69.803 68.868 -0.054 0.000 1.143 53 T HN 0.359 nan 8.240 nan 0.000 0.522 54 V N 1.483 121.387 119.914 -0.017 0.000 2.358 54 V HA -0.075 3.700 4.120 -0.576 0.000 0.246 54 V C 3.118 179.110 176.094 -0.170 0.000 1.047 54 V CA 2.014 64.216 62.300 -0.164 0.000 1.035 54 V CB -1.189 30.500 31.823 -0.224 0.000 0.658 54 V HN 0.708 nan 8.190 nan 0.000 0.452 55 A N -0.524 122.297 122.820 0.001 0.000 1.978 55 A HA -0.296 3.678 4.320 -0.576 0.000 0.220 55 A C 2.186 179.750 177.584 -0.032 0.000 1.170 55 A CA 1.994 54.059 52.037 0.046 0.000 0.636 55 A CB -0.566 18.500 19.000 0.110 0.000 0.810 55 A HN 0.613 nan 8.150 nan 0.000 0.448 56 E N -0.673 119.483 120.200 -0.073 0.000 2.147 56 E HA -0.203 3.802 4.350 -0.576 0.000 0.199 56 E C 1.817 178.321 176.600 -0.160 0.000 1.005 56 E CA 2.043 58.383 56.400 -0.100 0.000 0.810 56 E CB -0.095 29.534 29.700 -0.119 0.000 0.736 56 E HN 0.688 nan 8.360 nan 0.000 0.460 57 V N -3.299 116.459 119.914 -0.261 0.000 3.455 57 V HA 0.127 3.902 4.120 -0.576 0.000 0.250 57 V C 1.686 177.686 176.094 -0.157 0.000 1.230 57 V CA 0.173 62.270 62.300 -0.338 0.000 1.105 57 V CB 0.040 31.331 31.823 -0.885 0.000 0.850 57 V HN 0.109 nan 8.190 nan 0.000 0.461 58 L N 1.346 122.473 121.223 -0.159 0.000 2.513 58 L HA 0.648 4.642 4.340 -0.576 0.000 0.222 58 L C 1.333 178.277 176.870 0.123 0.000 1.096 58 L CA 0.864 55.673 54.840 -0.053 0.000 0.857 58 L CB -0.184 41.633 42.059 -0.403 0.000 1.026 58 L HN 0.695 nan 8.230 nan 0.000 0.469 59 G N 1.389 110.253 108.800 0.106 0.000 2.610 59 G HA2 -0.256 3.358 3.960 -0.576 0.000 0.304 59 G HA3 -0.256 3.358 3.960 -0.576 0.000 0.304 59 G C 0.502 175.514 174.900 0.187 0.000 1.309 59 G CA 0.002 45.184 45.100 0.136 0.000 0.906 59 G HN 0.274 nan 8.290 nan 0.000 0.521 60 K N -0.646 119.824 120.400 0.117 0.000 2.211 60 K HA -0.097 3.877 4.320 -0.576 0.000 0.204 60 K C 1.229 177.866 176.600 0.062 0.000 1.047 60 K CA 2.125 58.461 56.287 0.082 0.000 0.935 60 K CB -0.107 32.419 32.500 0.044 0.000 0.728 60 K HN 0.370 nan 8.250 nan 0.000 0.452 61 D N 0.205 120.632 120.400 0.043 0.000 2.378 61 D HA -0.075 4.220 4.640 -0.576 0.000 0.222 61 D C 0.584 176.680 176.300 -0.341 0.000 0.980 61 D CA 0.842 54.746 54.000 -0.160 0.000 0.907 61 D CB -0.026 40.608 40.800 -0.276 0.000 0.899 61 D HN 0.323 nan 8.370 nan 0.000 0.527 62 F N -0.498 119.474 119.950 0.037 0.000 2.661 62 F HA 0.105 4.284 4.527 -0.580 0.000 0.306 62 F C 1.909 177.789 175.800 0.134 0.000 1.094 62 F CA -0.204 57.844 58.000 0.079 0.000 1.254 62 F CB 0.310 39.327 39.000 0.027 0.000 1.040 62 F HN -0.235 nan 8.300 nan 0.000 0.562 63 V N 0.425 120.453 119.914 0.189 0.000 2.295 63 V HA -0.284 3.490 4.120 -0.576 0.000 0.246 63 V C 2.345 178.502 176.094 0.105 0.000 1.049 63 V CA 1.875 64.252 62.300 0.128 0.000 1.024 63 V CB -0.359 31.506 31.823 0.070 0.000 0.648 63 V HN 0.268 nan 8.190 nan 0.000 0.447 64 K N -0.774 119.676 120.400 0.084 0.000 2.097 64 K HA -0.204 3.770 4.320 -0.576 0.000 0.206 64 K C 2.102 178.752 176.600 0.083 0.000 1.049 64 K CA 1.849 58.170 56.287 0.057 0.000 0.933 64 K CB -0.389 32.131 32.500 0.034 0.000 0.717 64 K HN 0.468 nan 8.250 nan 0.000 0.442 65 F N 2.852 122.817 119.950 0.026 0.000 2.095 65 F HA -0.254 3.923 4.527 -0.583 0.000 0.298 65 F C 1.709 177.538 175.800 0.048 0.000 1.104 65 F CA 1.710 59.742 58.000 0.053 0.000 1.232 65 F CB -0.186 38.899 39.000 0.141 0.000 0.987 65 F HN -0.004 nan 8.300 nan 0.000 0.475 66 D N 0.495 120.933 120.400 0.064 0.000 2.097 66 D HA -0.167 4.128 4.640 -0.576 0.000 0.195 66 D C 2.238 178.469 176.300 -0.116 0.000 0.989 66 D CA 1.495 55.467 54.000 -0.047 0.000 0.827 66 D CB -0.329 40.522 40.800 0.084 0.000 0.966 66 D HN 0.327 nan 8.370 nan 0.000 0.456 67 K N 0.232 120.598 120.400 -0.056 0.000 2.032 67 K HA -0.189 3.785 4.320 -0.576 0.000 0.209 67 K C 1.795 178.345 176.600 -0.084 0.000 1.048 67 K CA 1.516 57.773 56.287 -0.051 0.000 0.927 67 K CB -0.161 32.326 32.500 -0.021 0.000 0.712 67 K HN 0.099 nan 8.250 nan 0.000 0.441 68 D N 0.573 120.896 120.400 -0.129 0.000 2.117 68 D HA -0.155 4.140 4.640 -0.576 0.000 0.197 68 D C 1.753 177.943 176.300 -0.184 0.000 0.987 68 D CA 0.956 54.871 54.000 -0.141 0.000 0.829 68 D CB 0.141 40.851 40.800 -0.150 0.000 0.961 68 D HN -0.007 nan 8.370 nan 0.000 0.460 69 I N 0.690 121.063 120.570 -0.328 0.000 2.179 69 I HA -0.194 3.630 4.170 -0.576 0.000 0.242 69 I C 2.385 178.481 176.117 -0.035 0.000 1.088 69 I CA 1.279 62.408 61.300 -0.285 0.000 1.357 69 I CB -0.939 36.797 38.000 -0.440 0.000 1.051 69 I HN 0.186 nan 8.210 nan 0.000 0.409 70 R N 0.344 120.843 120.500 -0.001 0.000 2.115 70 R HA -0.076 3.918 4.340 -0.576 0.000 0.230 70 R C 2.244 178.584 176.300 0.066 0.000 1.111 70 R CA 0.739 56.895 56.100 0.093 0.000 0.976 70 R CB -0.248 30.050 30.300 -0.003 0.000 0.870 70 R HN 0.385 nan 8.270 nan 0.000 0.445 71 R N 0.224 120.742 120.500 0.031 0.000 2.235 71 R HA -0.033 3.962 4.340 -0.576 0.000 0.213 71 R C 1.282 177.637 176.300 0.091 0.000 1.059 71 R CA 0.693 56.822 56.100 0.049 0.000 0.997 71 R CB -0.124 30.188 30.300 0.019 0.000 0.884 71 R HN 0.096 nan 8.270 nan 0.000 0.462 72 N N -0.062 118.701 118.700 0.105 0.000 2.336 72 N HA -0.029 4.365 4.740 -0.576 0.000 0.189 72 N C -0.984 174.669 175.510 0.239 0.000 1.113 72 N CA 0.055 53.172 53.050 0.112 0.000 0.858 72 N CB 0.384 38.881 38.487 0.016 0.000 0.970 72 N HN 0.157 nan 8.380 nan 0.000 0.471 73 Y N -3.343 116.990 120.300 0.055 0.000 2.705 73 Y HA 0.490 4.698 4.550 -0.570 0.000 0.332 73 Y C -1.958 174.068 175.900 0.211 0.000 1.221 73 Y CA -2.047 56.121 58.100 0.113 0.000 1.059 73 Y CB 0.306 38.797 38.460 0.051 0.000 1.298 73 Y HN -0.095 nan 8.280 nan 0.000 0.459 74 W N 5.291 126.446 121.300 -0.241 0.000 2.443 74 W HA 0.351 4.663 4.660 -0.579 0.000 0.303 74 W C -2.411 173.904 176.519 -0.341 0.000 0.991 74 W CA -2.204 54.952 57.345 -0.315 0.000 1.522 74 W CB 2.010 31.400 29.460 -0.116 0.000 1.315 74 W HN 0.525 nan 8.180 nan 0.000 0.419 75 P HA -0.235 nan 4.420 nan 0.000 0.216 75 P C 1.221 178.440 177.300 -0.135 0.000 1.157 75 P CA 1.983 64.871 63.100 -0.353 0.000 0.880 75 P CB 0.390 31.796 31.700 -0.491 0.000 0.791 76 D N -0.611 119.645 120.400 -0.240 0.000 2.149 76 D HA -0.152 4.142 4.640 -0.576 0.000 0.198 76 D C 1.963 178.331 176.300 0.113 0.000 0.990 76 D CA 1.676 55.643 54.000 -0.055 0.000 0.839 76 D CB -0.799 40.005 40.800 0.006 0.000 0.948 76 D HN 0.135 nan 8.370 nan 0.000 0.460 77 A N 0.863 123.833 122.820 0.250 0.000 1.930 77 A HA -0.121 3.854 4.320 -0.576 0.000 0.217 77 A C 2.176 179.872 177.584 0.187 0.000 1.175 77 A CA 0.711 52.882 52.037 0.223 0.000 0.627 77 A CB -0.328 18.822 19.000 0.252 0.000 0.815 77 A HN 0.106 nan 8.150 nan 0.000 0.443 78 I N -0.270 120.441 120.570 0.235 0.000 2.286 78 I HA -0.153 3.671 4.170 -0.576 0.000 0.245 78 I C 2.498 178.765 176.117 0.250 0.000 1.104 78 I CA 1.217 62.682 61.300 0.275 0.000 1.397 78 I CB -1.295 36.962 38.000 0.428 0.000 1.072 78 I HN 0.356 nan 8.210 nan 0.000 0.417 79 R N 0.851 121.477 120.500 0.210 0.000 2.096 79 R HA -0.115 3.880 4.340 -0.576 0.000 0.235 79 R C 2.357 178.711 176.300 0.090 0.000 1.127 79 R CA 1.530 57.703 56.100 0.120 0.000 0.968 79 R CB -0.369 29.904 30.300 -0.046 0.000 0.861 79 R HN 0.349 nan 8.270 nan 0.000 0.440 80 A N 1.212 124.083 122.820 0.084 0.000 1.930 80 A HA -0.198 3.776 4.320 -0.576 0.000 0.217 80 A C 2.030 179.657 177.584 0.072 0.000 1.175 80 A CA 1.141 53.220 52.037 0.069 0.000 0.627 80 A CB -0.309 18.732 19.000 0.068 0.000 0.815 80 A HN 0.336 nan 8.150 nan 0.000 0.443 81 Q N -0.561 119.292 119.800 0.090 0.000 2.124 81 Q HA -0.078 3.916 4.340 -0.576 0.000 0.202 81 Q C 1.973 178.014 176.000 0.070 0.000 0.977 81 Q CA 1.395 57.245 55.803 0.077 0.000 0.850 81 Q CB -0.308 28.483 28.738 0.089 0.000 0.901 81 Q HN 0.732 nan 8.270 nan 0.000 0.429 82 I N 0.653 121.277 120.570 0.089 0.000 2.252 82 I HA -0.238 3.586 4.170 -0.576 0.000 0.245 82 I C 2.328 178.483 176.117 0.063 0.000 1.102 82 I CA 0.905 62.253 61.300 0.080 0.000 1.385 82 I CB -0.290 37.781 38.000 0.119 0.000 1.064 82 I HN 0.145 nan 8.210 nan 0.000 0.414 83 A N 0.478 123.334 122.820 0.060 0.000 2.067 83 A HA -0.005 3.969 4.320 -0.576 0.000 0.219 83 A C 2.341 179.948 177.584 0.039 0.000 1.158 83 A CA 1.462 53.527 52.037 0.046 0.000 0.661 83 A CB -0.540 18.482 19.000 0.038 0.000 0.801 83 A HN 0.420 nan 8.150 nan 0.000 0.452 84 A N -0.697 122.146 122.820 0.040 0.000 2.238 84 A HA 0.400 4.375 4.320 -0.576 0.000 0.208 84 A C 0.871 178.473 177.584 0.030 0.000 1.177 84 A CA -0.217 51.840 52.037 0.033 0.000 0.804 84 A CB -0.366 18.654 19.000 0.034 0.000 0.823 84 A HN 0.435 nan 8.150 nan 0.000 0.482 85 L N 1.589 122.831 121.223 0.031 0.000 2.456 85 L HA 0.104 4.099 4.340 -0.576 0.000 0.272 85 L C 1.225 178.110 176.870 0.026 0.000 1.189 85 L CA -0.279 54.576 54.840 0.024 0.000 0.846 85 L CB 0.741 42.813 42.059 0.022 0.000 1.111 85 L HN 0.477 nan 8.230 nan 0.000 0.475 86 S N 2.523 118.236 115.700 0.022 0.000 2.584 86 S HA 0.152 4.277 4.470 -0.576 0.000 0.270 86 S C -1.775 172.845 174.600 0.033 0.000 1.346 86 S CA -1.070 57.146 58.200 0.026 0.000 1.018 86 S CB 0.888 64.103 63.200 0.025 0.000 0.899 86 S HN 0.434 nan 8.310 nan 0.000 0.542 87 P HA -0.099 nan 4.420 nan 0.000 0.216 87 P C 1.401 178.740 177.300 0.064 0.000 1.150 87 P CA 1.331 64.460 63.100 0.048 0.000 0.843 87 P CB 0.036 31.761 31.700 0.041 0.000 0.787 88 E N -0.234 120.000 120.200 0.058 0.000 2.051 88 E HA -0.178 3.826 4.350 -0.576 0.000 0.192 88 E C 1.613 178.244 176.600 0.052 0.000 0.991 88 E CA 1.499 57.941 56.400 0.070 0.000 0.799 88 E CB -0.746 28.991 29.700 0.061 0.000 0.748 88 E HN 0.139 nan 8.360 nan 0.000 0.449 89 D N -0.454 119.959 120.400 0.022 0.000 2.149 89 D HA -0.137 4.158 4.640 -0.576 0.000 0.201 89 D C 1.838 178.125 176.300 -0.022 0.000 0.972 89 D CA 0.970 54.959 54.000 -0.019 0.000 0.835 89 D CB -0.300 40.487 40.800 -0.022 0.000 0.966 89 D HN 0.225 nan 8.370 nan 0.000 0.476 90 M N 0.853 120.466 119.600 0.021 0.000 2.149 90 M HA -0.105 4.030 4.480 -0.576 0.000 0.261 90 M C 1.936 178.287 176.300 0.085 0.000 1.064 90 M CA 1.246 56.574 55.300 0.046 0.000 1.102 90 M CB -0.393 32.245 32.600 0.064 0.000 1.369 90 M HN -0.244 nan 8.290 nan 0.000 0.408 91 S N 0.359 116.132 115.700 0.122 0.000 2.419 91 S HA -0.090 4.035 4.470 -0.576 0.000 0.235 91 S C 1.817 176.509 174.600 0.153 0.000 1.019 91 S CA 1.462 59.806 58.200 0.239 0.000 0.982 91 S CB -0.631 62.732 63.200 0.273 0.000 0.789 91 S HN 0.587 nan 8.310 nan 0.000 0.490 92 I N 1.197 121.734 120.570 -0.054 0.000 2.113 92 I HA -0.214 3.610 4.170 -0.576 0.000 0.238 92 I C 2.050 178.027 176.117 -0.232 0.000 1.070 92 I CA 1.311 62.368 61.300 -0.405 0.000 1.332 92 I CB -0.442 37.172 38.000 -0.644 0.000 1.044 92 I HN 0.254 nan 8.210 nan 0.000 0.402 93 L N -0.172 120.970 121.223 -0.135 0.000 2.072 93 L HA -0.201 3.793 4.340 -0.576 0.000 0.205 93 L C 2.653 179.563 176.870 0.067 0.000 1.079 93 L CA 1.100 55.901 54.840 -0.065 0.000 0.752 93 L CB -0.637 41.387 42.059 -0.057 0.000 0.906 93 L HN 0.259 nan 8.230 nan 0.000 0.436 94 Q N 0.667 120.548 119.800 0.135 0.000 2.084 94 Q HA -0.125 3.869 4.340 -0.576 0.000 0.202 94 Q C 2.131 178.247 176.000 0.193 0.000 0.978 94 Q CA 1.972 57.919 55.803 0.239 0.000 0.844 94 Q CB -0.482 28.468 28.738 0.354 0.000 0.898 94 Q HN 0.393 nan 8.270 nan 0.000 0.426 95 G N -0.858 107.965 108.800 0.038 0.000 2.418 95 G HA2 -0.301 3.313 3.960 -0.576 0.000 0.217 95 G HA3 -0.301 3.313 3.960 -0.576 0.000 0.217 95 G C 1.251 176.036 174.900 -0.191 0.000 1.158 95 G CA 0.849 45.682 45.100 -0.444 0.000 0.771 95 G HN 0.468 nan 8.290 nan 0.000 0.545 96 Y N 2.045 122.271 120.300 -0.123 0.000 2.145 96 Y HA 0.008 4.213 4.550 -0.576 0.000 0.286 96 Y C 2.953 178.734 175.900 -0.199 0.000 1.145 96 Y CA 1.204 59.215 58.100 -0.148 0.000 1.148 96 Y CB -0.551 37.816 38.460 -0.155 0.000 0.981 96 Y HN 0.251 nan 8.280 nan 0.000 0.507 97 A N 0.185 123.117 122.820 0.186 0.000 1.865 97 A HA -0.222 3.753 4.320 -0.576 0.000 0.217 97 A C 2.009 179.611 177.584 0.030 0.000 1.191 97 A CA 2.111 54.243 52.037 0.157 0.000 0.623 97 A CB -0.973 18.154 19.000 0.212 0.000 0.826 97 A HN 0.528 nan 8.150 nan 0.000 0.444 98 D N -0.345 120.053 120.400 -0.003 0.000 2.123 98 D HA -0.108 4.187 4.640 -0.576 0.000 0.196 98 D C 2.053 178.081 176.300 -0.452 0.000 0.992 98 D CA 1.523 55.490 54.000 -0.055 0.000 0.833 98 D CB -0.811 40.085 40.800 0.161 0.000 0.954 98 D HN 0.461 nan 8.370 nan 0.000 0.455 99 G N 0.520 108.856 108.800 -0.773 0.000 2.418 99 G HA2 -0.240 3.374 3.960 -0.576 0.000 0.217 99 G HA3 -0.240 3.374 3.960 -0.576 0.000 0.217 99 G C 1.677 176.322 174.900 -0.424 0.000 1.158 99 G CA 0.527 44.990 45.100 -1.062 0.000 0.771 99 G HN 0.198 nan 8.290 nan 0.000 0.545 100 M N 0.513 119.908 119.600 -0.341 0.000 2.132 100 M HA -0.051 4.083 4.480 -0.576 0.000 0.263 100 M C 2.397 178.637 176.300 -0.100 0.000 1.065 100 M CA 1.076 56.215 55.300 -0.267 0.000 1.122 100 M CB -0.379 31.943 32.600 -0.463 0.000 1.365 100 M HN 0.121 nan 8.290 nan 0.000 0.411 101 N N 0.941 119.607 118.700 -0.057 0.000 2.166 101 N HA -0.089 4.306 4.740 -0.576 0.000 0.186 101 N C 1.690 177.225 175.510 0.043 0.000 1.019 101 N CA 1.629 54.702 53.050 0.038 0.000 0.856 101 N CB -0.502 38.036 38.487 0.085 0.000 0.993 101 N HN 0.333 nan 8.380 nan 0.000 0.426 102 A N 0.777 123.621 122.820 0.040 0.000 1.877 102 A HA -0.169 3.805 4.320 -0.576 0.000 0.216 102 A C 2.108 179.808 177.584 0.194 0.000 1.186 102 A CA 1.155 53.294 52.037 0.169 0.000 0.620 102 A CB -1.125 18.044 19.000 0.282 0.000 0.822 102 A HN 0.574 nan 8.150 nan 0.000 0.443 103 W N 0.449 121.729 121.300 -0.033 0.000 2.381 103 W HA -0.144 4.171 4.660 -0.576 0.000 0.301 103 W C 1.767 178.209 176.519 -0.129 0.000 1.205 103 W CA 1.578 58.796 57.345 -0.212 0.000 1.285 103 W CB -0.161 28.971 29.460 -0.546 0.000 1.133 103 W HN 0.334 nan 8.180 nan 0.000 0.521 104 I N 0.787 121.300 120.570 -0.096 0.000 2.286 104 I HA -0.318 3.506 4.170 -0.576 0.000 0.248 104 I C 1.981 177.978 176.117 -0.199 0.000 1.115 104 I CA 1.534 62.748 61.300 -0.145 0.000 1.392 104 I CB -0.633 37.370 38.000 0.005 0.000 1.065 104 I HN -0.183 nan 8.210 nan 0.000 0.418 105 D N 1.086 121.407 120.400 -0.131 0.000 2.144 105 D HA -0.160 4.134 4.640 -0.576 0.000 0.199 105 D C 2.152 178.332 176.300 -0.201 0.000 0.984 105 D CA 1.219 55.151 54.000 -0.113 0.000 0.834 105 D CB -0.121 40.660 40.800 -0.032 0.000 0.955 105 D HN 0.333 nan 8.370 nan 0.000 0.465 106 K N 0.227 120.428 120.400 -0.332 0.000 2.155 106 K HA -0.019 3.956 4.320 -0.576 0.000 0.203 106 K C 2.142 178.438 176.600 -0.506 0.000 1.052 106 K CA 0.334 56.363 56.287 -0.431 0.000 0.948 106 K CB 0.137 32.271 32.500 -0.609 0.000 0.728 106 K HN -0.015 nan 8.250 nan 0.000 0.448 107 V N 2.204 121.740 119.914 -0.630 0.000 2.358 107 V HA -0.208 3.567 4.120 -0.576 0.000 0.246 107 V C 1.595 177.523 176.094 -0.277 0.000 1.047 107 V CA 1.582 63.604 62.300 -0.464 0.000 1.035 107 V CB -0.409 31.162 31.823 -0.421 0.000 0.658 107 V HN 0.338 nan 8.190 nan 0.000 0.452 108 N N -0.405 118.151 118.700 -0.241 0.000 2.494 108 N HA -0.065 4.329 4.740 -0.576 0.000 0.182 108 N C 1.768 177.201 175.510 -0.129 0.000 1.076 108 N CA 1.178 54.128 53.050 -0.167 0.000 0.908 108 N CB 0.064 38.468 38.487 -0.138 0.000 0.967 108 N HN 0.425 nan 8.380 nan 0.000 0.449 109 T N 0.332 114.799 114.554 -0.144 0.000 2.937 109 T HA 0.096 4.100 4.350 -0.576 0.000 0.260 109 T C 0.663 175.306 174.700 -0.096 0.000 1.051 109 T CA 0.637 62.673 62.100 -0.105 0.000 1.141 109 T CB 0.198 69.004 68.868 -0.105 0.000 0.879 109 T HN 0.168 nan 8.240 nan 0.000 0.459 110 N N 1.188 119.815 118.700 -0.123 0.000 2.696 110 N HA 0.181 4.576 4.740 -0.576 0.000 0.308 110 N C -2.254 173.201 175.510 -0.091 0.000 1.915 110 N CA -1.019 51.976 53.050 -0.092 0.000 0.906 110 N CB 1.559 39.993 38.487 -0.088 0.000 1.284 110 N HN 0.273 nan 8.380 nan 0.000 0.488 111 P HA -0.134 nan 4.420 nan 0.000 0.220 111 P C 0.629 177.906 177.300 -0.038 0.000 1.148 111 P CA 1.292 64.348 63.100 -0.073 0.000 0.803 111 P CB 0.393 32.050 31.700 -0.072 0.000 0.782 112 E N 0.142 120.324 120.200 -0.030 0.000 2.401 112 E HA -0.103 3.902 4.350 -0.576 0.000 0.199 112 E C 1.687 178.283 176.600 -0.006 0.000 1.023 112 E CA 1.666 58.058 56.400 -0.014 0.000 0.859 112 E CB -1.476 28.217 29.700 -0.011 0.000 0.780 112 E HN 0.427 nan 8.360 nan 0.000 0.523 113 T N -3.186 111.363 114.554 -0.009 0.000 2.980 113 T HA 0.218 4.222 4.350 -0.576 0.000 0.252 113 T C 1.356 176.071 174.700 0.024 0.000 0.962 113 T CA -0.271 61.834 62.100 0.008 0.000 0.932 113 T CB -0.323 68.550 68.868 0.009 0.000 1.188 113 T HN 0.157 nan 8.240 nan 0.000 0.500 114 L N 0.531 121.754 121.223 -0.001 0.000 2.638 114 L HA 0.528 4.523 4.340 -0.576 0.000 0.232 114 L C 0.383 177.278 176.870 0.043 0.000 1.099 114 L CA -0.318 54.537 54.840 0.025 0.000 0.883 114 L CB 0.319 42.320 42.059 -0.095 0.000 1.136 114 L HN 0.221 nan 8.230 nan 0.000 0.492 115 L N 2.717 123.947 121.223 0.011 0.000 2.369 115 L HA 0.332 4.326 4.340 -0.576 0.000 0.279 115 L C -2.110 174.833 176.870 0.123 0.000 1.108 115 L CA -1.418 53.443 54.840 0.035 0.000 0.852 115 L CB 0.094 42.145 42.059 -0.014 0.000 1.169 115 L HN -0.203 nan 8.230 nan 0.000 0.452 116 P HA -0.030 nan 4.420 nan 0.000 0.264 116 P C 0.240 177.600 177.300 0.099 0.000 1.183 116 P CA 0.081 63.290 63.100 0.182 0.000 0.763 116 P CB 0.485 32.344 31.700 0.265 0.000 0.807 117 K N 2.791 123.193 120.400 0.002 0.000 2.160 117 K HA -0.286 3.689 4.320 -0.576 0.000 0.206 117 K C 1.386 177.909 176.600 -0.128 0.000 1.047 117 K CA 1.729 57.992 56.287 -0.040 0.000 0.930 117 K CB 0.006 32.480 32.500 -0.044 0.000 0.720 117 K HN 0.367 nan 8.250 nan 0.000 0.450 118 Q N -0.337 119.256 119.800 -0.346 0.000 2.181 118 Q HA -0.132 3.862 4.340 -0.576 0.000 0.205 118 Q C 1.741 177.446 176.000 -0.493 0.000 0.980 118 Q CA 1.773 57.176 55.803 -0.667 0.000 0.862 118 Q CB -0.223 27.425 28.738 -1.818 0.000 0.905 118 Q HN 0.284 nan 8.270 nan 0.000 0.429 119 F N 0.355 120.123 119.950 -0.303 0.000 2.134 119 F HA -0.163 4.019 4.527 -0.575 0.000 0.299 119 F C 2.073 177.825 175.800 -0.080 0.000 1.097 119 F CA 1.323 59.192 58.000 -0.218 0.000 1.264 119 F CB -0.659 38.200 39.000 -0.235 0.000 1.001 119 F HN 0.161 nan 8.300 nan 0.000 0.479 120 N N -0.333 118.436 118.700 0.115 0.000 2.058 120 N HA -0.172 4.223 4.740 -0.576 0.000 0.191 120 N C 1.707 177.255 175.510 0.064 0.000 1.037 120 N CA 2.233 55.328 53.050 0.076 0.000 0.848 120 N CB -0.458 38.049 38.487 0.034 0.000 1.021 120 N HN 0.098 nan 8.380 nan 0.000 0.422 121 T N -0.638 113.923 114.554 0.013 0.000 2.720 121 T HA -0.104 3.901 4.350 -0.576 0.000 0.268 121 T C 1.150 175.803 174.700 -0.079 0.000 1.037 121 T CA 1.294 63.349 62.100 -0.076 0.000 1.144 121 T CB -0.441 68.322 68.868 -0.175 0.000 0.864 121 T HN 0.226 nan 8.240 nan 0.000 0.444 122 F N 0.712 120.708 119.950 0.078 0.000 2.797 122 F HA 0.350 4.533 4.527 -0.574 0.000 0.302 122 F C 1.823 177.855 175.800 0.386 0.000 1.130 122 F CA 0.052 58.209 58.000 0.261 0.000 1.387 122 F CB -0.283 39.006 39.000 0.481 0.000 1.107 122 F HN 0.295 nan 8.300 nan 0.000 0.577 123 G N 0.988 110.043 108.800 0.426 0.000 2.212 123 G HA2 -0.270 3.345 3.960 -0.576 0.000 0.255 123 G HA3 -0.270 3.345 3.960 -0.576 0.000 0.255 123 G C -0.207 174.979 174.900 0.477 0.000 1.062 123 G CA 0.274 45.582 45.100 0.347 0.000 0.815 123 G HN 0.447 nan 8.290 nan 0.000 0.497 124 F N -1.925 118.179 119.950 0.257 0.000 2.779 124 F HA 0.864 5.044 4.527 -0.578 0.000 0.316 124 F C -0.293 175.660 175.800 0.256 0.000 1.164 124 F CA -0.936 57.201 58.000 0.228 0.000 0.924 124 F CB 0.819 39.953 39.000 0.222 0.000 1.348 124 F HN 0.596 nan 8.300 nan 0.000 0.467 125 T N -0.476 114.108 114.554 0.051 0.000 2.924 125 T HA 0.776 4.781 4.350 -0.576 0.000 0.291 125 T C -3.117 171.412 174.700 -0.285 0.000 1.045 125 T CA -2.070 59.859 62.100 -0.285 0.000 1.015 125 T CB 2.057 70.825 68.868 -0.167 0.000 1.103 125 T HN 0.696 nan 8.240 nan 0.000 0.496 126 P HA 0.406 nan 4.420 nan 0.000 0.278 126 P C -0.875 176.379 177.300 -0.076 0.000 1.238 126 P CA -0.599 62.326 63.100 -0.292 0.000 0.794 126 P CB 1.148 32.553 31.700 -0.492 0.000 0.955 127 K N 1.648 122.076 120.400 0.046 0.000 2.303 127 K HA 0.487 4.462 4.320 -0.576 0.000 0.233 127 K C 0.461 177.146 176.600 0.142 0.000 1.046 127 K CA -0.953 55.367 56.287 0.054 0.000 0.895 127 K CB 1.352 33.871 32.500 0.031 0.000 1.220 127 K HN 0.332 nan 8.250 nan 0.000 0.470 128 R N 0.121 120.703 120.500 0.136 0.000 2.582 128 R HA 0.158 4.153 4.340 -0.576 0.000 0.271 128 R C -0.728 175.726 176.300 0.257 0.000 1.078 128 R CA -0.165 56.079 56.100 0.239 0.000 1.127 128 R CB 0.332 30.725 30.300 0.156 0.000 1.038 128 R HN 0.386 nan 8.270 nan 0.000 0.500 129 W N 0.946 122.282 121.300 0.059 0.000 2.578 129 W HA 0.291 4.602 4.660 -0.581 0.000 0.353 129 W C 0.191 176.761 176.519 0.084 0.000 1.088 129 W CA -0.653 56.735 57.345 0.073 0.000 1.235 129 W CB 0.849 30.353 29.460 0.073 0.000 1.362 129 W HN 0.574 nan 8.180 nan 0.000 0.592 130 E N 0.900 121.280 120.200 0.301 0.000 2.339 130 E HA 0.509 4.514 4.350 -0.576 0.000 0.262 130 E C -2.258 174.487 176.600 0.241 0.000 0.934 130 E CA -1.962 54.581 56.400 0.238 0.000 0.802 130 E CB 2.300 32.111 29.700 0.184 0.000 1.275 130 E HN -0.056 nan 8.360 nan 0.000 0.427 131 P HA -0.184 nan 4.420 nan 0.000 0.216 131 P C 0.986 178.376 177.300 0.150 0.000 1.154 131 P CA 1.158 64.344 63.100 0.145 0.000 0.865 131 P CB -0.084 31.695 31.700 0.131 0.000 0.789 132 F N 1.109 121.091 119.950 0.054 0.000 2.091 132 F HA -0.232 3.952 4.527 -0.571 0.000 0.299 132 F C 1.741 177.565 175.800 0.041 0.000 1.103 132 F CA 1.783 59.808 58.000 0.042 0.000 1.228 132 F CB -0.804 38.213 39.000 0.029 0.000 0.984 132 F HN -0.137 nan 8.300 nan 0.000 0.477 133 D N 0.229 120.653 120.400 0.040 0.000 2.104 133 D HA -0.178 4.116 4.640 -0.576 0.000 0.194 133 D C 2.552 178.862 176.300 0.017 0.000 0.994 133 D CA 1.958 55.905 54.000 -0.088 0.000 0.830 133 D CB -0.716 40.049 40.800 -0.059 0.000 0.959 133 D HN 0.287 nan 8.370 nan 0.000 0.452 134 V N 1.856 121.853 119.914 0.139 0.000 2.287 134 V HA -0.261 3.513 4.120 -0.576 0.000 0.248 134 V C 2.652 178.653 176.094 -0.155 0.000 1.053 134 V CA 1.951 64.226 62.300 -0.042 0.000 1.027 134 V CB -0.921 30.758 31.823 -0.239 0.000 0.646 134 V HN 0.186 nan 8.190 nan 0.000 0.447 135 A N -0.734 121.995 122.820 -0.152 0.000 1.933 135 A HA -0.208 3.767 4.320 -0.576 0.000 0.218 135 A C 2.173 179.680 177.584 -0.128 0.000 1.175 135 A CA 1.963 53.925 52.037 -0.125 0.000 0.628 135 A CB -0.469 18.479 19.000 -0.086 0.000 0.814 135 A HN 0.410 nan 8.150 nan 0.000 0.444 136 M N -0.335 119.079 119.600 -0.310 0.000 2.394 136 M HA -0.001 4.133 4.480 -0.576 0.000 0.264 136 M C 1.816 177.983 176.300 -0.223 0.000 1.073 136 M CA 0.638 55.717 55.300 -0.367 0.000 1.111 136 M CB -0.998 31.216 32.600 -0.644 0.000 1.401 136 M HN 0.302 nan 8.290 nan 0.000 0.448 137 I N -0.587 119.915 120.570 -0.114 0.000 2.127 137 I HA -0.303 3.521 4.170 -0.576 0.000 0.241 137 I C 2.399 178.494 176.117 -0.037 0.000 1.075 137 I CA 1.571 62.844 61.300 -0.044 0.000 1.334 137 I CB -1.394 36.624 38.000 0.031 0.000 1.040 137 I HN 0.195 nan 8.210 nan 0.000 0.405 138 F N 1.473 121.342 119.950 -0.135 0.000 2.128 138 F HA -0.143 4.046 4.527 -0.562 0.000 0.295 138 F C 2.440 178.173 175.800 -0.112 0.000 1.100 138 F CA 1.402 59.342 58.000 -0.100 0.000 1.260 138 F CB -0.439 38.503 39.000 -0.098 0.000 1.009 138 F HN -0.189 nan 8.300 nan 0.000 0.476 139 V N 0.685 120.546 119.914 -0.089 0.000 2.287 139 V HA -0.251 3.523 4.120 -0.576 0.000 0.248 139 V C 2.718 178.610 176.094 -0.337 0.000 1.053 139 V CA 2.035 64.214 62.300 -0.203 0.000 1.027 139 V CB -1.727 30.062 31.823 -0.057 0.000 0.646 139 V HN 0.566 nan 8.190 nan 0.000 0.447 140 G N -0.456 108.139 108.800 -0.342 0.000 2.484 140 G HA2 -0.151 3.463 3.960 -0.576 0.000 0.218 140 G HA3 -0.151 3.463 3.960 -0.576 0.000 0.218 140 G C 1.605 176.275 174.900 -0.384 0.000 1.130 140 G CA 1.452 46.324 45.100 -0.380 0.000 0.784 140 G HN 0.601 nan 8.290 nan 0.000 0.543 141 T N -1.691 112.627 114.554 -0.394 0.000 3.115 141 T HA 0.113 4.118 4.350 -0.576 0.000 0.235 141 T C 2.234 176.558 174.700 -0.627 0.000 0.999 141 T CA 0.944 62.751 62.100 -0.489 0.000 1.276 141 T CB -0.329 68.388 68.868 -0.252 0.000 0.967 141 T HN -0.036 nan 8.240 nan 0.000 0.420 142 M N 2.537 121.864 119.600 -0.454 0.000 2.082 142 M HA 0.116 4.251 4.480 -0.576 0.000 0.258 142 M C 2.233 178.333 176.300 -0.332 0.000 1.069 142 M CA 1.840 56.951 55.300 -0.316 0.000 1.102 142 M CB -0.994 31.187 32.600 -0.698 0.000 1.336 142 M HN 0.523 nan 8.290 nan 0.000 0.404 143 A N -0.732 121.814 122.820 -0.458 0.000 1.864 143 A HA 0.019 3.993 4.320 -0.576 0.000 0.213 143 A C 1.849 179.307 177.584 -0.210 0.000 1.266 143 A CA 1.144 53.025 52.037 -0.261 0.000 0.612 143 A CB -0.775 18.102 19.000 -0.206 0.000 0.940 143 A HN 0.532 nan 8.150 nan 0.000 0.463 144 N N -0.376 118.176 118.700 -0.246 0.000 2.519 144 N HA -0.068 4.327 4.740 -0.576 0.000 0.186 144 N C 1.450 176.823 175.510 -0.228 0.000 1.062 144 N CA 0.750 53.679 53.050 -0.202 0.000 0.910 144 N CB -0.079 38.269 38.487 -0.233 0.000 0.958 144 N HN 0.326 nan 8.380 nan 0.000 0.445 145 R N -1.148 119.143 120.500 -0.347 0.000 2.320 145 R HA 0.220 4.214 4.340 -0.576 0.000 0.193 145 R C 0.759 176.868 176.300 -0.318 0.000 0.885 145 R CA 0.253 56.106 56.100 -0.412 0.000 1.085 145 R CB -0.242 29.666 30.300 -0.654 0.000 1.253 145 R HN 0.104 nan 8.270 nan 0.000 0.636 146 F N 0.131 120.022 119.950 -0.099 0.000 2.727 146 F HA 0.307 4.822 4.527 -0.020 0.000 0.302 146 F C 1.290 177.048 175.800 -0.070 0.000 1.097 146 F CA -0.023 57.930 58.000 -0.079 0.000 1.330 146 F CB 0.284 39.233 39.000 -0.085 0.000 1.084 146 F HN -0.162 nan 8.300 nan 0.000 0.578 147 S N -0.851 114.876 115.700 0.046 0.000 3.021 147 S HA 0.126 4.251 4.470 -0.576 0.000 0.252 147 S C -0.299 174.301 174.600 0.000 0.000 0.996 147 S CA -0.268 57.948 58.200 0.027 0.000 1.084 147 S CB -0.304 62.906 63.200 0.016 0.000 1.021 147 S HN 0.136 nan 8.310 nan 0.000 0.566 148 D N 1.293 121.687 120.400 -0.010 0.000 2.963 148 D HA 0.369 4.663 4.640 -0.576 0.000 0.361 148 D C -0.861 175.434 176.300 -0.010 0.000 1.317 148 D CA 0.005 53.994 54.000 -0.018 0.000 0.832 148 D CB 0.571 41.345 40.800 -0.043 0.000 1.135 148 D HN 0.115 nan 8.370 nan 0.000 0.476 149 S N 0.112 115.812 115.700 -0.001 0.000 2.442 149 S HA 0.683 4.807 4.470 -0.576 0.000 0.297 149 S C -0.304 174.292 174.600 -0.007 0.000 1.131 149 S CA -0.531 57.668 58.200 -0.002 0.000 1.092 149 S CB 1.795 64.997 63.200 0.003 0.000 0.998 149 S HN 0.251 nan 8.310 nan 0.000 0.478 150 T N 0.763 115.313 114.554 -0.007 0.000 2.885 150 T HA 0.506 4.510 4.350 -0.576 0.000 0.322 150 T C -0.674 174.023 174.700 -0.004 0.000 1.387 150 T CA -0.513 61.583 62.100 -0.007 0.000 1.041 150 T CB 1.117 69.982 68.868 -0.004 0.000 1.287 150 T HN 0.537 nan 8.240 nan 0.000 0.491 151 S N 1.828 117.528 115.700 -0.001 0.000 3.025 151 S HA 0.284 4.409 4.470 -0.576 0.000 0.251 151 S C 0.831 175.443 174.600 0.019 0.000 0.954 151 S CA -0.445 57.759 58.200 0.006 0.000 1.092 151 S CB 0.064 63.265 63.200 0.001 0.000 1.079 151 S HN 0.746 nan 8.310 nan 0.000 0.543 152 E N 1.581 121.791 120.200 0.017 0.000 2.130 152 E HA -0.118 3.887 4.350 -0.576 0.000 0.196 152 E C 1.346 177.956 176.600 0.016 0.000 0.998 152 E CA 1.757 58.171 56.400 0.024 0.000 0.806 152 E CB -0.372 29.336 29.700 0.013 0.000 0.738 152 E HN 0.668 nan 8.360 nan 0.000 0.459 153 I N 1.359 121.934 120.570 0.009 0.000 2.226 153 I HA -0.257 3.568 4.170 -0.576 0.000 0.245 153 I C 1.950 178.072 176.117 0.009 0.000 1.100 153 I CA 0.959 62.260 61.300 0.003 0.000 1.374 153 I CB -0.263 37.737 38.000 0.000 0.000 1.057 153 I HN 0.027 nan 8.210 nan 0.000 0.413 154 D N 0.989 121.400 120.400 0.018 0.000 2.117 154 D HA -0.150 4.144 4.640 -0.576 0.000 0.197 154 D C 1.870 178.204 176.300 0.057 0.000 0.987 154 D CA 1.177 55.194 54.000 0.028 0.000 0.829 154 D CB -0.438 40.376 40.800 0.024 0.000 0.961 154 D HN 0.313 nan 8.370 nan 0.000 0.460 155 N N 0.822 119.572 118.700 0.082 0.000 2.104 155 N HA -0.143 4.252 4.740 -0.576 0.000 0.190 155 N C 1.868 177.417 175.510 0.065 0.000 1.024 155 N CA 0.365 53.525 53.050 0.184 0.000 0.853 155 N CB -0.520 38.110 38.487 0.238 0.000 1.008 155 N HN 0.170 nan 8.380 nan 0.000 0.424 156 L N 0.708 121.918 121.223 -0.023 0.000 2.141 156 L HA 0.068 4.063 4.340 -0.576 0.000 0.209 156 L C 1.992 178.821 176.870 -0.069 0.000 1.094 156 L CA 1.217 55.996 54.840 -0.102 0.000 0.763 156 L CB -0.752 41.263 42.059 -0.073 0.000 0.908 156 L HN 0.130 nan 8.230 nan 0.000 0.437 157 A N -0.698 122.113 122.820 -0.016 0.000 1.898 157 A HA -0.163 3.811 4.320 -0.576 0.000 0.216 157 A C 2.187 179.783 177.584 0.020 0.000 1.181 157 A CA 1.689 53.725 52.037 -0.002 0.000 0.620 157 A CB -0.935 18.070 19.000 0.009 0.000 0.819 157 A HN 0.453 nan 8.150 nan 0.000 0.442 158 L N -0.554 120.708 121.223 0.064 0.000 2.017 158 L HA -0.130 3.865 4.340 -0.576 0.000 0.208 158 L C 2.218 179.162 176.870 0.124 0.000 1.073 158 L CA 2.199 57.114 54.840 0.126 0.000 0.745 158 L CB -0.732 41.462 42.059 0.224 0.000 0.894 158 L HN 0.334 nan 8.230 nan 0.000 0.432 159 L N -0.832 120.397 121.223 0.011 0.000 2.046 159 L HA -0.169 3.825 4.340 -0.576 0.000 0.208 159 L C 2.318 179.150 176.870 -0.063 0.000 1.077 159 L CA 2.446 57.195 54.840 -0.153 0.000 0.747 159 L CB -1.216 40.455 42.059 -0.647 0.000 0.896 159 L HN 0.357 nan 8.230 nan 0.000 0.432 160 T N -0.175 114.342 114.554 -0.062 0.000 2.746 160 T HA -0.138 3.866 4.350 -0.576 0.000 0.267 160 T C 1.851 176.551 174.700 -0.000 0.000 1.039 160 T CA 1.362 63.442 62.100 -0.034 0.000 1.142 160 T CB -0.433 68.414 68.868 -0.035 0.000 0.866 160 T HN 0.539 nan 8.240 nan 0.000 0.444 161 A N 0.829 123.660 122.820 0.019 0.000 1.968 161 A HA 0.145 4.119 4.320 -0.576 0.000 0.217 161 A C 2.249 179.864 177.584 0.050 0.000 1.169 161 A CA 0.835 52.887 52.037 0.025 0.000 0.638 161 A CB -0.622 18.396 19.000 0.029 0.000 0.812 161 A HN 0.462 nan 8.150 nan 0.000 0.446 162 L N -0.663 120.626 121.223 0.111 0.000 2.056 162 L HA -0.165 3.830 4.340 -0.576 0.000 0.207 162 L C 2.474 179.461 176.870 0.195 0.000 1.078 162 L CA 1.544 56.516 54.840 0.220 0.000 0.749 162 L CB -0.399 41.824 42.059 0.274 0.000 0.901 162 L HN 0.305 nan 8.230 nan 0.000 0.433 163 K N -0.508 119.956 120.400 0.106 0.000 2.211 163 K HA -0.179 3.795 4.320 -0.576 0.000 0.203 163 K C 1.751 178.378 176.600 0.045 0.000 1.050 163 K CA 1.060 57.394 56.287 0.078 0.000 0.945 163 K CB -0.099 32.418 32.500 0.030 0.000 0.732 163 K HN 0.309 nan 8.250 nan 0.000 0.451 164 D N 1.111 121.521 120.400 0.017 0.000 2.162 164 D HA -0.133 4.161 4.640 -0.576 0.000 0.203 164 D C 1.810 178.079 176.300 -0.051 0.000 0.967 164 D CA 0.976 54.968 54.000 -0.014 0.000 0.840 164 D CB 0.353 41.141 40.800 -0.021 0.000 0.972 164 D HN 0.087 nan 8.370 nan 0.000 0.482 165 K N -0.750 119.591 120.400 -0.098 0.000 2.044 165 K HA -0.137 3.837 4.320 -0.576 0.000 0.204 165 K C 1.367 177.754 176.600 -0.356 0.000 1.049 165 K CA 0.941 57.059 56.287 -0.281 0.000 0.945 165 K CB -0.007 32.228 32.500 -0.443 0.000 0.724 165 K HN 0.117 nan 8.250 nan 0.000 0.440 166 Y N 0.122 120.435 120.300 0.021 0.000 2.458 166 Y HA 0.293 4.497 4.550 -0.576 0.000 0.256 166 Y C 0.710 176.622 175.900 0.020 0.000 1.159 166 Y CA 0.261 58.375 58.100 0.023 0.000 1.261 166 Y CB 0.936 39.415 38.460 0.032 0.000 1.119 166 Y HN 0.347 nan 8.280 nan 0.000 0.524 167 G N -0.350 108.519 108.800 0.115 0.000 2.756 167 G HA2 -0.203 3.411 3.960 -0.576 0.000 0.678 167 G HA3 -0.203 3.411 3.960 -0.576 0.000 0.678 167 G C 0.486 175.437 174.900 0.085 0.000 1.349 167 G CA -0.498 44.650 45.100 0.080 0.000 0.847 167 G HN -0.028 nan 8.290 nan 0.000 0.548 168 V N 1.117 121.064 119.914 0.054 0.000 2.229 168 V HA -0.164 3.611 4.120 -0.576 0.000 0.243 168 V C 3.297 179.421 176.094 0.049 0.000 1.042 168 V CA 3.599 65.924 62.300 0.043 0.000 1.000 168 V CB -1.152 30.686 31.823 0.025 0.000 0.637 168 V HN 1.684 nan 8.190 nan 0.000 0.446 169 S N -0.689 115.038 115.700 0.046 0.000 2.359 169 S HA -0.306 3.819 4.470 -0.576 0.000 0.224 169 S C 1.990 176.621 174.600 0.052 0.000 1.035 169 S CA 1.551 59.777 58.200 0.043 0.000 1.018 169 S CB -0.600 62.622 63.200 0.036 0.000 0.876 169 S HN 0.523 nan 8.310 nan 0.000 0.448 170 Q N 1.350 121.188 119.800 0.064 0.000 2.096 170 Q HA -0.034 3.960 4.340 -0.576 0.000 0.204 170 Q C 2.435 178.474 176.000 0.065 0.000 0.982 170 Q CA 1.797 57.635 55.803 0.058 0.000 0.850 170 Q CB -1.272 27.529 28.738 0.104 0.000 0.901 170 Q HN 0.727 nan 8.270 nan 0.000 0.422 171 G N 0.644 109.521 108.800 0.128 0.000 2.446 171 G HA2 -0.304 3.310 3.960 -0.576 0.000 0.217 171 G HA3 -0.304 3.310 3.960 -0.576 0.000 0.217 171 G C 1.459 176.435 174.900 0.127 0.000 1.168 171 G CA 1.204 46.400 45.100 0.160 0.000 0.771 171 G HN 0.293 nan 8.290 nan 0.000 0.551 172 M N 1.545 121.200 119.600 0.092 0.000 2.080 172 M HA 0.119 4.254 4.480 -0.576 0.000 0.260 172 M C 2.703 179.087 176.300 0.140 0.000 1.068 172 M CA 1.627 56.988 55.300 0.102 0.000 1.109 172 M CB -0.573 32.064 32.600 0.063 0.000 1.342 172 M HN 0.247 nan 8.290 nan 0.000 0.405 173 A N -1.102 121.770 122.820 0.085 0.000 1.877 173 A HA -0.119 3.855 4.320 -0.576 0.000 0.216 173 A C 2.175 179.790 177.584 0.051 0.000 1.186 173 A CA 2.098 54.171 52.037 0.061 0.000 0.620 173 A CB -1.277 17.735 19.000 0.021 0.000 0.822 173 A HN 0.381 nan 8.150 nan 0.000 0.443 174 V N -1.368 118.554 119.914 0.012 0.000 2.427 174 V HA -0.219 3.556 4.120 -0.576 0.000 0.248 174 V C 2.256 178.392 176.094 0.070 0.000 1.051 174 V CA 1.961 64.244 62.300 -0.027 0.000 1.048 174 V CB -0.955 30.761 31.823 -0.178 0.000 0.666 174 V HN 0.609 nan 8.190 nan 0.000 0.456 175 F N 1.945 121.898 119.950 0.005 0.000 2.134 175 F HA -0.172 4.009 4.527 -0.576 0.000 0.299 175 F C 2.194 178.010 175.800 0.027 0.000 1.097 175 F CA 1.723 59.731 58.000 0.013 0.000 1.264 175 F CB -0.273 38.738 39.000 0.019 0.000 1.001 175 F HN 0.211 nan 8.300 nan 0.000 0.479 176 N N 0.231 119.021 118.700 0.150 0.000 2.550 176 N HA -0.149 4.245 4.740 -0.576 0.000 0.186 176 N C 1.666 177.247 175.510 0.118 0.000 1.110 176 N CA 0.794 53.911 53.050 0.111 0.000 0.912 176 N CB -0.335 38.248 38.487 0.161 0.000 0.968 176 N HN 0.592 nan 8.380 nan 0.000 0.448 177 Q N 0.070 119.913 119.800 0.071 0.000 2.373 177 Q HA 0.141 4.135 4.340 -0.576 0.000 0.210 177 Q C 1.498 177.570 176.000 0.121 0.000 0.913 177 Q CA 0.263 56.146 55.803 0.133 0.000 0.911 177 Q CB 0.353 29.125 28.738 0.056 0.000 1.040 177 Q HN 0.268 nan 8.270 nan 0.000 0.521 178 L N -0.074 121.092 121.223 -0.096 0.000 2.357 178 L HA 0.180 4.175 4.340 -0.576 0.000 0.211 178 L C 0.966 177.526 176.870 -0.517 0.000 1.075 178 L CA 0.455 55.151 54.840 -0.239 0.000 0.830 178 L CB 0.441 42.380 42.059 -0.200 0.000 0.996 178 L HN -0.084 nan 8.230 nan 0.000 0.467 179 K N 0.725 120.748 120.400 -0.629 0.000 3.253 179 K HA 0.130 4.105 4.320 -0.576 0.000 0.174 179 K C -0.907 175.361 176.600 -0.552 0.000 1.071 179 K CA -0.694 55.127 56.287 -0.777 0.000 0.836 179 K CB -0.194 31.720 32.500 -0.977 0.000 0.922 179 K HN 0.096 nan 8.250 nan 0.000 0.565 180 W N 1.528 122.706 121.300 -0.203 0.000 2.209 180 W HA 0.123 4.437 4.660 -0.577 0.000 0.344 180 W C 0.801 177.271 176.519 -0.081 0.000 1.285 180 W CA -0.811 56.467 57.345 -0.112 0.000 1.267 180 W CB 0.068 29.485 29.460 -0.071 0.000 1.167 180 W HN 0.218 nan 8.180 nan 0.000 0.574 181 L N 3.237 124.607 121.223 0.244 0.000 2.044 181 L HA 0.107 4.102 4.340 -0.576 0.000 0.205 181 L C 0.667 177.662 176.870 0.209 0.000 1.075 181 L CA 1.606 56.537 54.840 0.152 0.000 0.747 181 L CB -0.516 41.626 42.059 0.139 0.000 0.903 181 L HN 0.468 nan 8.230 nan 0.000 0.435 182 V N -2.843 117.226 119.914 0.258 0.000 3.114 182 V HA 0.566 4.340 4.120 -0.576 0.000 0.308 182 V C -1.039 175.073 176.094 0.030 0.000 1.168 182 V CA -1.013 61.401 62.300 0.189 0.000 1.015 182 V CB 1.571 33.473 31.823 0.132 0.000 1.050 182 V HN 0.224 nan 8.190 nan 0.000 0.433 183 N N 2.776 121.394 118.700 -0.136 0.000 2.461 183 N HA 0.518 4.913 4.740 -0.576 0.000 0.284 183 N C -1.923 173.464 175.510 -0.205 0.000 1.049 183 N CA -1.697 51.098 53.050 -0.426 0.000 0.889 183 N CB 2.784 40.733 38.487 -0.897 0.000 1.365 183 N HN 0.594 nan 8.380 nan 0.000 0.499 184 P HA -0.049 nan 4.420 nan 0.000 0.226 184 P C 0.793 178.040 177.300 -0.088 0.000 1.153 184 P CA 0.737 63.787 63.100 -0.084 0.000 0.777 184 P CB 0.256 31.917 31.700 -0.065 0.000 0.794 185 S N -1.246 114.374 115.700 -0.134 0.000 2.593 185 S HA 0.311 4.436 4.470 -0.576 0.000 0.217 185 S C 1.089 175.640 174.600 -0.082 0.000 0.966 185 S CA -0.283 57.853 58.200 -0.106 0.000 0.914 185 S CB -0.716 62.406 63.200 -0.130 0.000 0.776 185 S HN 0.182 nan 8.310 nan 0.000 0.523 186 A N 3.152 125.925 122.820 -0.077 0.000 2.522 186 A HA 0.482 4.456 4.320 -0.576 0.000 0.256 186 A C -2.263 175.314 177.584 -0.012 0.000 1.086 186 A CA -1.050 50.971 52.037 -0.028 0.000 0.763 186 A CB -0.602 18.400 19.000 0.003 0.000 1.024 186 A HN 0.361 nan 8.150 nan 0.000 0.502 187 P HA 0.231 nan 4.420 nan 0.000 0.267 187 P C 0.008 177.309 177.300 0.002 0.000 1.209 187 P CA 0.324 63.423 63.100 -0.002 0.000 0.763 187 P CB 0.738 32.438 31.700 -0.000 0.000 0.816 188 T N -1.141 113.414 114.554 0.002 0.000 2.912 188 T HA 0.306 4.311 4.350 -0.576 0.000 0.288 188 T C 1.086 175.788 174.700 0.003 0.000 1.030 188 T CA -0.558 61.544 62.100 0.003 0.000 1.020 188 T CB 1.179 70.051 68.868 0.007 0.000 1.056 188 T HN 0.111 nan 8.240 nan 0.000 0.480 189 T N 1.438 115.993 114.554 0.002 0.000 2.821 189 T HA 0.136 4.141 4.350 -0.576 0.000 0.267 189 T C 0.780 175.484 174.700 0.006 0.000 1.046 189 T CA 0.872 62.973 62.100 0.002 0.000 1.139 189 T CB -0.374 68.494 68.868 -0.000 0.000 0.871 189 T HN 0.558 nan 8.240 nan 0.000 0.454 190 I N 1.660 122.236 120.570 0.010 0.000 2.315 190 I HA 0.432 4.256 4.170 -0.576 0.000 0.291 190 I C 0.420 176.546 176.117 0.016 0.000 1.006 190 I CA -1.060 60.249 61.300 0.015 0.000 1.265 190 I CB 1.182 39.195 38.000 0.023 0.000 1.387 190 I HN 0.071 nan 8.210 nan 0.000 0.475 191 A N 5.276 128.104 122.820 0.013 0.000 2.425 191 A HA 0.125 4.100 4.320 -0.576 0.000 0.242 191 A C 1.212 178.806 177.584 0.016 0.000 1.077 191 A CA -0.206 51.838 52.037 0.012 0.000 0.781 191 A CB 0.751 19.756 19.000 0.008 0.000 1.020 191 A HN 0.694 nan 8.150 nan 0.000 0.494 192 V N 1.364 121.287 119.914 0.014 0.000 2.469 192 V HA -0.273 3.501 4.120 -0.576 0.000 0.251 192 V C 2.279 178.383 176.094 0.016 0.000 1.064 192 V CA 2.847 65.157 62.300 0.017 0.000 1.066 192 V CB -0.825 31.005 31.823 0.011 0.000 0.667 192 V HN 1.008 nan 8.190 nan 0.000 0.461 193 Q N -0.390 119.417 119.800 0.012 0.000 2.226 193 Q HA -0.162 3.833 4.340 -0.576 0.000 0.204 193 Q C 2.202 178.210 176.000 0.013 0.000 0.975 193 Q CA 1.810 57.619 55.803 0.011 0.000 0.866 193 Q CB -0.171 28.572 28.738 0.008 0.000 0.915 193 Q HN 0.626 nan 8.270 nan 0.000 0.440 194 E N 0.125 120.335 120.200 0.017 0.000 2.033 194 E HA 0.011 4.015 4.350 -0.576 0.000 0.189 194 E C 0.519 177.134 176.600 0.025 0.000 0.979 194 E CA 1.201 57.613 56.400 0.019 0.000 0.802 194 E CB 0.226 29.938 29.700 0.021 0.000 0.763 194 E HN 0.344 nan 8.360 nan 0.000 0.449 195 S N 0.088 115.806 115.700 0.031 0.000 2.645 195 S HA 0.368 4.492 4.470 -0.576 0.000 0.268 195 S C -1.041 173.592 174.600 0.054 0.000 1.110 195 S CA -1.161 57.063 58.200 0.041 0.000 0.823 195 S CB 1.413 64.643 63.200 0.049 0.000 1.091 195 S HN 0.224 nan 8.310 nan 0.000 0.466 196 N N -0.232 118.509 118.700 0.067 0.000 2.405 196 N HA 0.387 4.781 4.740 -0.576 0.000 0.285 196 N C -1.822 173.779 175.510 0.152 0.000 1.262 196 N CA -0.595 52.514 53.050 0.098 0.000 0.773 196 N CB 1.198 39.728 38.487 0.073 0.000 1.490 196 N HN 0.668 nan 8.380 nan 0.000 0.486 197 Y N 1.395 121.720 120.300 0.042 0.000 2.402 197 Y HA 0.315 4.524 4.550 -0.570 0.000 0.333 197 Y C -1.497 174.428 175.900 0.041 0.000 1.076 197 Y CA -1.423 56.710 58.100 0.056 0.000 1.299 197 Y CB 0.944 39.460 38.460 0.093 0.000 1.197 197 Y HN 0.504 nan 8.280 nan 0.000 0.517 198 P HA 0.067 nan 4.420 nan 0.000 0.240 198 P C -0.542 176.555 177.300 -0.338 0.000 1.190 198 P CA 0.649 63.597 63.100 -0.253 0.000 0.781 198 P CB 0.350 31.915 31.700 -0.226 0.000 0.931 199 L N 0.413 121.274 121.223 -0.604 0.000 2.349 199 L HA 0.259 4.254 4.340 -0.576 0.000 0.275 199 L C 0.726 177.368 176.870 -0.380 0.000 1.115 199 L CA -0.320 54.190 54.840 -0.550 0.000 0.820 199 L CB 0.510 42.140 42.059 -0.715 0.000 1.135 199 L HN -0.200 nan 8.230 nan 0.000 0.445 200 K N 3.286 123.426 120.400 -0.433 0.000 2.270 200 K HA 0.579 4.553 4.320 -0.576 0.000 0.255 200 K C -0.980 175.381 176.600 -0.399 0.000 0.936 200 K CA -0.462 55.691 56.287 -0.222 0.000 0.809 200 K CB 2.123 34.566 32.500 -0.094 0.000 1.131 200 K HN 0.186 nan 8.250 nan 0.000 0.427 201 F N 0.340 120.331 119.950 0.068 0.000 2.556 201 F HA 0.310 4.494 4.527 -0.572 0.000 0.327 201 F C 1.125 176.962 175.800 0.062 0.000 1.059 201 F CA -0.957 57.085 58.000 0.069 0.000 0.953 201 F CB 0.947 40.002 39.000 0.092 0.000 1.227 201 F HN 0.384 nan 8.300 nan 0.000 0.478 202 N N 1.697 120.548 118.700 0.252 0.000 2.497 202 N HA 0.049 4.444 4.740 -0.576 0.000 0.271 202 N C -0.575 175.036 175.510 0.168 0.000 1.142 202 N CA -0.021 53.124 53.050 0.160 0.000 0.965 202 N CB 0.924 39.481 38.487 0.116 0.000 1.077 202 N HN 0.852 nan 8.380 nan 0.000 0.462 203 Q N 1.965 121.849 119.800 0.140 0.000 2.182 203 Q HA 0.226 4.220 4.340 -0.576 0.000 0.305 203 Q C -0.485 175.589 176.000 0.123 0.000 0.880 203 Q CA -0.420 55.473 55.803 0.150 0.000 1.131 203 Q CB 0.602 29.439 28.738 0.164 0.000 1.237 203 Q HN 0.480 nan 8.270 nan 0.000 0.447 204 Q N 0.773 120.625 119.800 0.086 0.000 2.149 204 Q HA 0.091 4.086 4.340 -0.576 0.000 0.221 204 Q C -0.286 175.726 176.000 0.019 0.000 0.807 204 Q CA -0.138 55.697 55.803 0.054 0.000 1.000 204 Q CB 0.607 29.372 28.738 0.046 0.000 1.157 204 Q HN 0.561 nan 8.270 nan 0.000 0.487 205 N N 0.558 119.269 118.700 0.019 0.000 2.727 205 N HA -0.173 4.221 4.740 -0.576 0.000 0.249 205 N C -0.173 175.335 175.510 -0.003 0.000 1.048 205 N CA 0.851 53.892 53.050 -0.014 0.000 0.714 205 N CB -1.286 37.153 38.487 -0.079 0.000 0.959 205 N HN 0.006 nan 8.380 nan 0.000 0.544 206 S N -0.448 115.262 115.700 0.017 0.000 2.537 206 S HA -0.183 3.941 4.470 -0.576 0.000 0.240 206 S C 1.703 176.309 174.600 0.010 0.000 0.981 206 S CA 1.005 59.215 58.200 0.015 0.000 0.948 206 S CB -0.133 63.082 63.200 0.025 0.000 0.759 206 S HN 0.742 nan 8.310 nan 0.000 0.531 207 Q N 1.565 121.371 119.800 0.010 0.000 2.500 207 Q HA -0.044 3.950 4.340 -0.576 0.000 0.213 207 Q C 0.797 176.796 176.000 -0.002 0.000 0.974 207 Q CA 0.754 56.561 55.803 0.007 0.000 0.918 207 Q CB -0.842 27.901 28.738 0.010 0.000 0.980 207 Q HN 0.593 nan 8.270 nan 0.000 0.505 208 T N 0.000 114.549 114.554 -0.008 0.000 3.816 208 T HA 0.000 4.004 4.350 -0.576 0.000 0.228 208 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 208 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658