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 1fq4_1_A DATA FIRST_RESID 0 DATA SEQUENCE GGHDVPLTNY LNAQYYTDIT LGTPPQNFKV ILDTGSSNLW VPSNEcGSLA DATA SEQUENCE cFLHSKYDHE ASSSYKANGT EFAIQYGTGS LEGYISQDTL SIGDLTIPKQ DATA SEQUENCE DFAEATSEPG LTFAFGKFDG ILGLGYDTIS VDKVVPPFYN AIQQDLLDEK DATA SEQUENCE RFAFYLGDTT ENGGEATFGG IDESKFKGDI TWLPVRRKAY WEVKFEGIGL DATA SEQUENCE GDEYAELESH GXAAIDTGTS LITLPSGLAE MINAEIGAKK GWTGQYTLDc DATA SEQUENCE NTRDNLPDLI FNFNGYNFTI GPYDYTLEVS GScISAITPM DFPEPVGPLA DATA SEQUENCE IVGDAFLRKY YSIYDIGNNA VGLAKAI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.816 174.900 -0.140 0.000 0.946 0 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 1 G N 0.253 109.007 108.800 -0.075 0.000 2.794 1 G HA2 0.415 4.375 3.960 -0.001 0.000 0.249 1 G HA3 0.415 4.375 3.960 -0.001 0.000 0.249 1 G C -0.525 174.238 174.900 -0.228 0.000 1.236 1 G CA -0.200 44.867 45.100 -0.056 0.000 0.880 1 G HN 0.733 nan 8.290 nan 0.000 0.586 2 H N 0.016 119.164 119.070 0.129 0.000 2.866 2 H HA 0.235 4.791 4.556 -0.001 0.000 0.287 2 H C -0.928 174.491 175.328 0.152 0.000 1.106 2 H CA -0.781 55.352 56.048 0.142 0.000 1.396 2 H CB 0.845 30.726 29.762 0.198 0.000 1.469 2 H HN 0.319 nan 8.280 nan 0.000 0.500 3 D N 2.898 123.399 120.400 0.168 0.000 2.308 3 D HA 0.184 4.824 4.640 -0.001 0.000 0.251 3 D C 0.104 176.473 176.300 0.116 0.000 1.127 3 D CA -0.297 53.764 54.000 0.102 0.000 0.876 3 D CB 1.909 42.735 40.800 0.045 0.000 1.176 3 D HN 0.286 nan 8.370 nan 0.000 0.446 4 V N -0.135 119.833 119.914 0.091 0.000 2.443 4 V HA 0.516 4.635 4.120 -0.001 0.000 0.293 4 V C -2.787 173.330 176.094 0.039 0.000 1.021 4 V CA -2.227 60.125 62.300 0.086 0.000 0.848 4 V CB 2.059 33.967 31.823 0.141 0.000 0.998 4 V HN 0.266 nan 8.190 nan 0.000 0.424 5 P HA 0.299 nan 4.420 nan 0.000 0.271 5 P C -0.546 176.778 177.300 0.040 0.000 1.216 5 P CA -0.048 63.077 63.100 0.043 0.000 0.771 5 P CB 1.264 32.988 31.700 0.040 0.000 0.864 6 L N 2.433 123.692 121.223 0.060 0.000 2.325 6 L HA 0.341 4.681 4.340 -0.001 0.000 0.279 6 L C 0.817 177.687 176.870 0.000 0.000 1.054 6 L CA -0.318 54.561 54.840 0.065 0.000 0.804 6 L CB 1.391 43.553 42.059 0.173 0.000 1.200 6 L HN 0.310 nan 8.230 nan 0.000 0.436 7 T N 2.132 116.573 114.554 -0.189 0.000 2.795 7 T HA 0.230 4.580 4.350 -0.001 0.000 0.282 7 T C -0.281 174.160 174.700 -0.432 0.000 0.980 7 T CA -0.459 61.424 62.100 -0.360 0.000 1.012 7 T CB 0.867 69.353 68.868 -0.636 0.000 0.936 7 T HN 0.381 nan 8.240 nan 0.000 0.457 8 N N 2.163 120.700 118.700 -0.272 0.000 2.408 8 N HA 0.182 4.921 4.740 -0.001 0.000 0.280 8 N C -1.694 173.725 175.510 -0.151 0.000 1.002 8 N CA -0.653 52.153 53.050 -0.406 0.000 0.907 8 N CB 0.713 38.968 38.487 -0.386 0.000 1.161 8 N HN 0.573 nan 8.380 nan 0.000 0.488 9 Y N 5.902 126.063 120.300 -0.232 0.000 2.841 9 Y HA 0.377 4.927 4.550 -0.001 0.000 0.329 9 Y C 0.047 175.919 175.900 -0.047 0.000 1.062 9 Y CA -0.771 57.315 58.100 -0.024 0.000 1.281 9 Y CB -0.140 38.428 38.460 0.180 0.000 1.147 9 Y HN 0.517 nan 8.280 nan 0.000 0.521 10 L N 3.503 124.478 121.223 -0.414 0.000 4.496 10 L HA -0.386 3.953 4.340 -0.001 0.000 0.419 10 L C 0.608 177.345 176.870 -0.222 0.000 1.139 10 L CA 1.190 55.801 54.840 -0.382 0.000 0.975 10 L CB -2.098 39.601 42.059 -0.600 0.000 2.099 10 L HN 0.849 nan 8.230 nan 0.000 0.818 11 N N -3.857 114.710 118.700 -0.221 0.000 2.948 11 N HA -0.221 4.518 4.740 -0.001 0.000 0.239 11 N C 1.096 176.598 175.510 -0.014 0.000 0.954 11 N CA 1.802 54.792 53.050 -0.100 0.000 0.941 11 N CB -1.180 37.299 38.487 -0.012 0.000 1.101 11 N HN 0.719 nan 8.380 nan 0.000 0.579 12 A N -0.639 122.142 122.820 -0.066 0.000 2.035 12 A HA 0.213 4.533 4.320 -0.001 0.000 0.208 12 A C 0.495 178.165 177.584 0.143 0.000 1.206 12 A CA 0.689 52.759 52.037 0.054 0.000 0.773 12 A CB 0.396 19.415 19.000 0.031 0.000 0.878 12 A HN 0.319 nan 8.150 nan 0.000 0.469 13 Q N -1.244 118.616 119.800 0.100 0.000 2.345 13 Q HA 0.599 4.939 4.340 -0.001 0.000 0.275 13 Q C -2.121 173.925 176.000 0.076 0.000 1.063 13 Q CA -0.597 55.357 55.803 0.251 0.000 0.819 13 Q CB 1.872 30.887 28.738 0.461 0.000 1.356 13 Q HN 0.340 nan 8.270 nan 0.000 0.418 14 Y N 1.549 121.959 120.300 0.183 0.000 2.332 14 Y HA 0.422 4.971 4.550 -0.001 0.000 0.326 14 Y C -0.948 175.018 175.900 0.110 0.000 0.978 14 Y CA -0.861 57.282 58.100 0.071 0.000 1.205 14 Y CB 0.981 39.475 38.460 0.056 0.000 1.131 14 Y HN 0.579 nan 8.280 nan 0.000 0.462 15 Y N -0.750 119.673 120.300 0.204 0.000 2.634 15 Y HA 0.967 5.516 4.550 -0.001 0.000 0.340 15 Y C -0.446 175.525 175.900 0.119 0.000 1.058 15 Y CA -1.322 56.860 58.100 0.136 0.000 1.081 15 Y CB 1.326 39.864 38.460 0.131 0.000 1.295 15 Y HN 0.359 nan 8.280 nan 0.000 0.487 16 T N -0.460 114.251 114.554 0.262 0.000 2.773 16 T HA 0.397 4.747 4.350 -0.001 0.000 0.278 16 T C -1.674 173.142 174.700 0.193 0.000 1.011 16 T CA -0.946 61.256 62.100 0.170 0.000 1.014 16 T CB 1.646 70.576 68.868 0.104 0.000 1.293 16 T HN 0.598 nan 8.240 nan 0.000 0.554 17 D N 0.692 121.167 120.400 0.125 0.000 2.344 17 D HA 0.593 5.232 4.640 -0.001 0.000 0.239 17 D C -0.526 175.807 176.300 0.056 0.000 1.064 17 D CA -0.452 53.610 54.000 0.103 0.000 0.829 17 D CB 0.795 41.649 40.800 0.091 0.000 1.129 17 D HN 0.527 nan 8.370 nan 0.000 0.506 18 I N -1.010 119.585 120.570 0.041 0.000 2.957 18 I HA 0.749 4.919 4.170 -0.001 0.000 0.310 18 I C -0.356 175.783 176.117 0.036 0.000 1.063 18 I CA -0.766 60.527 61.300 -0.011 0.000 1.033 18 I CB 2.216 40.159 38.000 -0.095 0.000 1.230 18 I HN 0.240 nan 8.210 nan 0.000 0.447 19 T N 1.983 116.543 114.554 0.010 0.000 2.887 19 T HA 0.755 5.104 4.350 -0.001 0.000 0.288 19 T C -0.824 173.890 174.700 0.023 0.000 1.021 19 T CA -0.679 61.466 62.100 0.074 0.000 1.000 19 T CB 1.563 70.466 68.868 0.059 0.000 1.034 19 T HN 0.492 nan 8.240 nan 0.000 0.467 20 L N 2.339 123.635 121.223 0.122 0.000 2.341 20 L HA 0.818 5.158 4.340 -0.001 0.000 0.278 20 L C 0.898 177.898 176.870 0.218 0.000 1.005 20 L CA 0.921 55.788 54.840 0.046 0.000 0.818 20 L CB 0.666 42.610 42.059 -0.193 0.000 1.259 20 L HN 1.420 nan 8.230 nan 0.000 0.418 21 G N 2.756 111.680 108.800 0.207 0.000 2.795 21 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.664 21 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.664 21 G C -0.570 174.420 174.900 0.149 0.000 1.381 21 G CA -0.496 44.748 45.100 0.240 0.000 0.853 21 G HN 0.629 nan 8.290 nan 0.000 0.545 22 T N 3.697 118.335 114.554 0.139 0.000 2.906 22 T HA 0.658 5.007 4.350 -0.001 0.000 0.302 22 T C -2.126 172.620 174.700 0.077 0.000 1.002 22 T CA -0.366 61.789 62.100 0.092 0.000 0.988 22 T CB 2.514 71.432 68.868 0.084 0.000 0.972 22 T HN 0.683 nan 8.240 nan 0.000 0.447 23 P HA 0.364 nan 4.420 nan 0.000 0.276 23 P C -2.891 174.444 177.300 0.058 0.000 1.261 23 P CA -1.992 61.136 63.100 0.047 0.000 0.800 23 P CB -0.498 31.218 31.700 0.027 0.000 1.066 24 P HA 0.033 nan 4.420 nan 0.000 0.258 24 P C -0.398 176.932 177.300 0.049 0.000 1.172 24 P CA 0.875 64.011 63.100 0.060 0.000 0.762 24 P CB -0.062 31.660 31.700 0.037 0.000 0.764 25 Q N 2.674 122.535 119.800 0.101 0.000 2.347 25 Q HA 0.251 4.591 4.340 -0.001 0.000 0.262 25 Q C -0.305 175.708 176.000 0.020 0.000 0.980 25 Q CA -0.469 55.355 55.803 0.035 0.000 0.867 25 Q CB 1.129 29.955 28.738 0.147 0.000 1.242 25 Q HN 0.409 nan 8.270 nan 0.000 0.453 26 N N 2.233 120.845 118.700 -0.147 0.000 2.488 26 N HA 0.358 5.097 4.740 -0.001 0.000 0.274 26 N C -1.531 173.850 175.510 -0.215 0.000 1.111 26 N CA 0.011 53.016 53.050 -0.075 0.000 0.974 26 N CB 0.508 38.967 38.487 -0.047 0.000 1.089 26 N HN 0.218 nan 8.380 nan 0.000 0.465 27 F N 0.735 120.657 119.950 -0.046 0.000 2.601 27 F HA 0.433 4.959 4.527 -0.001 0.000 0.309 27 F C -0.132 175.641 175.800 -0.046 0.000 1.089 27 F CA -1.064 56.899 58.000 -0.060 0.000 0.940 27 F CB 1.316 40.255 39.000 -0.102 0.000 1.273 27 F HN 0.087 nan 8.300 nan 0.000 0.450 28 K N 2.030 122.529 120.400 0.165 0.000 2.234 28 K HA 0.739 5.059 4.320 -0.001 0.000 0.277 28 K C -0.971 175.657 176.600 0.046 0.000 1.038 28 K CA -0.587 55.767 56.287 0.112 0.000 0.888 28 K CB 1.545 34.050 32.500 0.007 0.000 1.091 28 K HN 0.560 nan 8.250 nan 0.000 0.467 29 V N 0.452 120.399 119.914 0.056 0.000 3.040 29 V HA 0.572 4.692 4.120 -0.001 0.000 0.312 29 V C -0.368 175.721 176.094 -0.007 0.000 1.115 29 V CA -1.181 61.070 62.300 -0.081 0.000 0.998 29 V CB 1.683 33.383 31.823 -0.206 0.000 1.042 29 V HN 0.588 nan 8.190 nan 0.000 0.433 30 I N 2.436 122.891 120.570 -0.191 0.000 2.342 30 I HA 0.343 4.513 4.170 -0.001 0.000 0.291 30 I C -0.347 175.719 176.117 -0.085 0.000 1.010 30 I CA -0.467 60.757 61.300 -0.126 0.000 1.308 30 I CB 1.446 39.220 38.000 -0.377 0.000 1.400 30 I HN 0.493 nan 8.210 nan 0.000 0.488 31 L N 6.223 127.475 121.223 0.048 0.000 2.334 31 L HA 0.209 4.548 4.340 -0.001 0.000 0.286 31 L C -0.245 176.645 176.870 0.034 0.000 1.108 31 L CA -0.254 54.643 54.840 0.094 0.000 0.875 31 L CB -0.004 42.221 42.059 0.277 0.000 1.246 31 L HN 0.509 nan 8.230 nan 0.000 0.439 32 D N 1.976 122.359 120.400 -0.029 0.000 2.441 32 D HA 0.047 4.687 4.640 -0.001 0.000 0.221 32 D C 1.391 177.696 176.300 0.007 0.000 1.156 32 D CA -0.271 53.707 54.000 -0.036 0.000 0.896 32 D CB 1.205 41.997 40.800 -0.014 0.000 1.028 32 D HN 0.539 nan 8.370 nan 0.000 0.509 33 T N -0.046 114.465 114.554 -0.073 0.000 3.163 33 T HA 0.088 4.437 4.350 -0.001 0.000 0.260 33 T C 1.315 176.170 174.700 0.258 0.000 1.156 33 T CA 0.210 62.330 62.100 0.034 0.000 1.072 33 T CB 0.130 68.831 68.868 -0.278 0.000 0.937 33 T HN 0.282 nan 8.240 nan 0.000 0.528 34 G N -0.340 108.586 108.800 0.210 0.000 3.774 34 G HA2 0.489 4.449 3.960 -0.001 0.000 0.287 34 G HA3 0.489 4.449 3.960 -0.001 0.000 0.287 34 G C -0.228 174.910 174.900 0.397 0.000 1.030 34 G CA -0.369 44.937 45.100 0.344 0.000 0.824 34 G HN 0.468 nan 8.290 nan 0.000 0.518 35 S N -1.199 114.694 115.700 0.322 0.000 2.564 35 S HA 0.625 5.094 4.470 -0.001 0.000 0.274 35 S C 0.172 174.917 174.600 0.242 0.000 1.124 35 S CA -0.391 58.002 58.200 0.321 0.000 0.869 35 S CB 1.955 65.398 63.200 0.406 0.000 1.105 35 S HN -0.051 nan 8.310 nan 0.000 0.472 36 S N 1.762 117.587 115.700 0.209 0.000 2.780 36 S HA 0.337 4.807 4.470 -0.001 0.000 0.248 36 S C -0.251 174.441 174.600 0.153 0.000 1.036 36 S CA -0.365 57.934 58.200 0.165 0.000 1.061 36 S CB -0.043 63.225 63.200 0.114 0.000 1.037 36 S HN 0.698 nan 8.310 nan 0.000 0.584 37 N N 0.677 119.502 118.700 0.209 0.000 2.471 37 N HA 0.684 5.424 4.740 -0.001 0.000 0.288 37 N C -1.335 174.274 175.510 0.165 0.000 1.220 37 N CA -0.722 52.453 53.050 0.208 0.000 0.893 37 N CB 1.294 39.998 38.487 0.361 0.000 1.256 37 N HN 0.050 nan 8.380 nan 0.000 0.534 38 L N 1.423 122.695 121.223 0.081 0.000 2.334 38 L HA 0.707 5.046 4.340 -0.001 0.000 0.273 38 L C -1.695 175.196 176.870 0.034 0.000 1.013 38 L CA -0.425 54.401 54.840 -0.024 0.000 0.816 38 L CB 0.897 42.906 42.059 -0.084 0.000 1.278 38 L HN 0.701 nan 8.230 nan 0.000 0.431 39 W N 5.438 126.619 121.300 -0.198 0.000 3.901 39 W HA 0.592 5.252 4.660 -0.001 0.000 0.274 39 W C -2.285 174.072 176.519 -0.270 0.000 1.278 39 W CA -0.850 56.359 57.345 -0.226 0.000 1.235 39 W CB 0.143 29.514 29.460 -0.148 0.000 1.261 39 W HN 0.670 nan 8.180 nan 0.000 0.546 40 V N -0.379 119.571 119.914 0.061 0.000 3.126 40 V HA 0.789 4.909 4.120 -0.001 0.000 0.314 40 V C -2.627 173.653 176.094 0.310 0.000 1.138 40 V CA -2.949 59.343 62.300 -0.012 0.000 1.034 40 V CB 1.805 33.233 31.823 -0.658 0.000 1.075 40 V HN 0.352 nan 8.190 nan 0.000 0.442 41 P HA 0.277 nan 4.420 nan 0.000 0.274 41 P C -0.497 176.946 177.300 0.238 0.000 1.231 41 P CA 0.246 63.514 63.100 0.281 0.000 0.790 41 P CB 1.236 33.105 31.700 0.282 0.000 0.951 42 S N 1.093 116.879 115.700 0.144 0.000 2.593 42 S HA 0.209 4.678 4.470 -0.001 0.000 0.297 42 S C 1.328 175.971 174.600 0.071 0.000 1.112 42 S CA -0.643 57.622 58.200 0.108 0.000 1.043 42 S CB 0.204 63.409 63.200 0.008 0.000 1.054 42 S HN 0.413 nan 8.310 nan 0.000 0.516 43 N N 2.300 121.005 118.700 0.008 0.000 2.513 43 N HA -0.138 4.602 4.740 -0.001 0.000 0.187 43 N C 0.453 175.979 175.510 0.026 0.000 1.056 43 N CA 1.032 54.077 53.050 -0.009 0.000 0.907 43 N CB -0.487 37.959 38.487 -0.069 0.000 0.954 43 N HN 0.804 nan 8.380 nan 0.000 0.445 44 E N -0.930 119.302 120.200 0.052 0.000 2.394 44 E HA 0.106 4.456 4.350 -0.001 0.000 0.191 44 E C -0.471 176.185 176.600 0.093 0.000 1.044 44 E CA -0.357 56.095 56.400 0.087 0.000 0.939 44 E CB -0.266 29.518 29.700 0.140 0.000 1.089 44 E HN 0.275 nan 8.360 nan 0.000 0.456 45 c N 0.147 118.800 118.600 0.088 0.000 2.303 45 c HA 0.610 5.180 4.570 -0.001 0.000 0.326 45 c C 1.461 175.614 174.090 0.105 0.000 1.285 45 c CA -0.294 56.093 56.329 0.097 0.000 1.675 45 c CB 0.252 42.824 42.510 0.104 0.000 2.289 45 c HN 0.534 nan 8.230 nan 0.000 0.512 46 G N 3.661 112.520 108.800 0.099 0.000 3.159 46 G HA2 0.188 4.148 3.960 -0.001 0.000 0.232 46 G HA3 0.188 4.148 3.960 -0.001 0.000 0.232 46 G C 0.534 175.493 174.900 0.097 0.000 1.116 46 G CA 0.383 45.542 45.100 0.099 0.000 0.767 46 G HN 0.856 nan 8.290 nan 0.000 0.547 47 S N 0.325 116.088 115.700 0.106 0.000 2.580 47 S HA 0.147 4.616 4.470 -0.001 0.000 0.266 47 S C 1.396 176.068 174.600 0.119 0.000 1.354 47 S CA -0.210 58.052 58.200 0.103 0.000 1.008 47 S CB 1.325 64.597 63.200 0.121 0.000 0.898 47 S HN 0.261 nan 8.310 nan 0.000 0.555 48 L N 0.980 122.254 121.223 0.085 0.000 2.093 48 L HA 0.111 4.450 4.340 -0.001 0.000 0.208 48 L C 2.346 179.312 176.870 0.159 0.000 1.085 48 L CA 2.058 56.943 54.840 0.074 0.000 0.755 48 L CB -1.429 40.617 42.059 -0.020 0.000 0.904 48 L HN 0.831 nan 8.230 nan 0.000 0.435 49 A N -0.932 122.004 122.820 0.194 0.000 1.978 49 A HA -0.233 4.087 4.320 -0.001 0.000 0.220 49 A C 2.335 180.136 177.584 0.361 0.000 1.170 49 A CA 1.892 54.108 52.037 0.299 0.000 0.636 49 A CB -1.528 17.704 19.000 0.386 0.000 0.810 49 A HN 0.666 nan 8.150 nan 0.000 0.448 50 c N -2.180 116.586 118.600 0.275 0.000 2.467 50 c HA 0.046 4.616 4.570 -0.001 0.000 0.279 50 c C 2.348 176.561 174.090 0.205 0.000 1.347 50 c CA 0.746 57.219 56.329 0.241 0.000 1.748 50 c CB -1.482 41.141 42.510 0.188 0.000 1.977 50 c HN 0.750 nan 8.230 nan 0.000 0.501 51 F N 1.046 121.020 119.950 0.040 0.000 2.293 51 F HA 0.081 4.607 4.527 -0.001 0.000 0.297 51 F C 1.850 177.610 175.800 -0.067 0.000 1.089 51 F CA 1.299 59.294 58.000 -0.009 0.000 1.377 51 F CB -0.534 38.454 39.000 -0.019 0.000 1.051 51 F HN 0.070 nan 8.300 nan 0.000 0.511 52 L N -0.605 120.709 121.223 0.152 0.000 2.217 52 L HA -0.066 4.274 4.340 -0.001 0.000 0.211 52 L C 0.536 177.135 176.870 -0.451 0.000 1.107 52 L CA 0.697 55.425 54.840 -0.187 0.000 0.783 52 L CB -0.526 41.377 42.059 -0.259 0.000 0.919 52 L HN 0.148 nan 8.230 nan 0.000 0.442 53 H N -2.595 116.440 119.070 -0.057 0.000 2.649 53 H HA 0.316 4.871 4.556 -0.001 0.000 0.337 53 H C 0.217 175.493 175.328 -0.087 0.000 1.282 53 H CA -0.854 55.151 56.048 -0.072 0.000 1.333 53 H CB 0.909 30.663 29.762 -0.013 0.000 1.787 53 H HN -0.183 nan 8.280 nan 0.000 0.632 54 S N 0.399 116.137 115.700 0.062 0.000 2.579 54 S HA 0.175 4.645 4.470 -0.001 0.000 0.275 54 S C -0.124 174.482 174.600 0.010 0.000 1.345 54 S CA -0.116 58.029 58.200 -0.092 0.000 1.031 54 S CB 0.292 63.329 63.200 -0.272 0.000 0.892 54 S HN 0.349 nan 8.310 nan 0.000 0.529 55 K N 0.435 120.788 120.400 -0.078 0.000 2.444 55 K HA 0.401 4.721 4.320 -0.001 0.000 0.252 55 K C -1.667 175.049 176.600 0.193 0.000 0.993 55 K CA -0.732 55.630 56.287 0.126 0.000 0.847 55 K CB 1.728 34.260 32.500 0.054 0.000 1.340 55 K HN 0.625 nan 8.250 nan 0.000 0.446 56 Y N 1.280 121.717 120.300 0.228 0.000 2.334 56 Y HA 0.234 4.783 4.550 -0.001 0.000 0.336 56 Y C -0.989 174.904 175.900 -0.011 0.000 0.960 56 Y CA -0.670 57.577 58.100 0.245 0.000 1.164 56 Y CB 1.141 39.795 38.460 0.323 0.000 1.155 56 Y HN 0.436 nan 8.280 nan 0.000 0.478 57 D N 6.069 126.088 120.400 -0.635 0.000 2.411 57 D HA 0.056 4.696 4.640 -0.001 0.000 0.225 57 D C 0.956 176.695 176.300 -0.935 0.000 1.156 57 D CA 0.096 53.724 54.000 -0.620 0.000 0.874 57 D CB 0.372 40.995 40.800 -0.294 0.000 1.034 57 D HN 0.982 nan 8.370 nan 0.000 0.502 58 H N 2.309 120.794 119.070 -0.974 0.000 2.333 58 H HA -0.073 4.483 4.556 -0.001 0.000 0.302 58 H C 1.225 176.339 175.328 -0.356 0.000 1.075 58 H CA 0.435 55.936 56.048 -0.911 0.000 1.348 58 H CB 0.022 28.909 29.762 -1.457 0.000 1.393 58 H HN 0.422 nan 8.280 nan 0.000 0.509 59 E N 2.079 122.346 120.200 0.111 0.000 2.527 59 E HA -0.029 4.320 4.350 -0.001 0.000 0.204 59 E C 0.945 177.570 176.600 0.042 0.000 1.132 59 E CA 0.632 57.086 56.400 0.090 0.000 0.905 59 E CB 0.016 29.775 29.700 0.099 0.000 0.875 59 E HN 0.602 nan 8.360 nan 0.000 0.548 60 A N 0.305 123.120 122.820 -0.007 0.000 2.589 60 A HA 0.269 4.589 4.320 -0.001 0.000 0.283 60 A C 0.224 177.825 177.584 0.028 0.000 1.187 60 A CA -0.424 51.609 52.037 -0.006 0.000 0.957 60 A CB 0.761 19.733 19.000 -0.047 0.000 1.175 60 A HN 0.094 nan 8.150 nan 0.000 0.532 61 S N -0.321 115.429 115.700 0.083 0.000 2.478 61 S HA 0.374 4.844 4.470 -0.001 0.000 0.312 61 S C 1.047 175.743 174.600 0.161 0.000 1.094 61 S CA -0.372 57.916 58.200 0.148 0.000 1.081 61 S CB 1.337 64.688 63.200 0.252 0.000 1.007 61 S HN 0.345 nan 8.310 nan 0.000 0.475 62 S N 2.306 118.077 115.700 0.117 0.000 2.474 62 S HA -0.066 4.404 4.470 -0.001 0.000 0.235 62 S C 1.514 176.176 174.600 0.103 0.000 0.997 62 S CA 1.080 59.335 58.200 0.093 0.000 0.949 62 S CB 0.011 63.250 63.200 0.066 0.000 0.766 62 S HN 0.770 nan 8.310 nan 0.000 0.517 63 S N -0.498 115.288 115.700 0.144 0.000 2.512 63 S HA 0.209 4.679 4.470 -0.001 0.000 0.216 63 S C 0.347 175.061 174.600 0.191 0.000 1.006 63 S CA -0.578 57.705 58.200 0.138 0.000 0.915 63 S CB -0.363 62.908 63.200 0.120 0.000 0.824 63 S HN 0.533 nan 8.310 nan 0.000 0.497 64 Y N 4.160 124.553 120.300 0.155 0.000 2.702 64 Y HA 0.291 4.841 4.550 -0.001 0.000 0.336 64 Y C 0.014 175.973 175.900 0.100 0.000 1.235 64 Y CA -0.236 57.979 58.100 0.191 0.000 1.492 64 Y CB 0.361 38.993 38.460 0.286 0.000 1.308 64 Y HN 0.151 nan 8.280 nan 0.000 0.589 65 K N 5.493 125.495 120.400 -0.664 0.000 2.668 65 K HA 0.713 5.032 4.320 -0.001 0.000 0.246 65 K C -1.327 174.797 176.600 -0.794 0.000 0.976 65 K CA -0.352 55.529 56.287 -0.677 0.000 0.902 65 K CB 0.721 33.061 32.500 -0.267 0.000 1.172 65 K HN 0.824 nan 8.250 nan 0.000 0.452 66 A N 2.864 125.104 122.820 -0.967 0.000 2.555 66 A HA 0.091 4.411 4.320 -0.001 0.000 0.233 66 A C 0.256 177.751 177.584 -0.149 0.000 1.060 66 A CA 0.313 52.127 52.037 -0.371 0.000 0.759 66 A CB 0.137 19.033 19.000 -0.174 0.000 0.995 66 A HN 1.014 nan 8.150 nan 0.000 0.506 67 N N -0.046 118.646 118.700 -0.013 0.000 2.575 67 N HA 0.097 4.837 4.740 -0.001 0.000 0.258 67 N C 1.195 176.720 175.510 0.025 0.000 1.019 67 N CA 1.456 54.499 53.050 -0.011 0.000 0.909 67 N CB 0.038 38.513 38.487 -0.020 0.000 1.728 67 N HN 1.513 nan 8.380 nan 0.000 0.604 68 G N 0.912 109.773 108.800 0.102 0.000 2.189 68 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.267 68 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.267 68 G C 0.093 175.045 174.900 0.086 0.000 0.975 68 G CA 1.146 46.281 45.100 0.059 0.000 0.644 68 G HN 0.483 nan 8.290 nan 0.000 0.537 69 T N 0.847 115.457 114.554 0.093 0.000 2.933 69 T HA 0.306 4.655 4.350 -0.001 0.000 0.306 69 T C 0.601 175.399 174.700 0.163 0.000 1.045 69 T CA 0.715 62.871 62.100 0.094 0.000 1.143 69 T CB 1.046 69.958 68.868 0.074 0.000 1.003 69 T HN 0.538 nan 8.240 nan 0.000 0.540 70 E N 1.563 121.841 120.200 0.131 0.000 2.415 70 E HA 0.229 4.579 4.350 -0.001 0.000 0.263 70 E C -0.904 175.816 176.600 0.201 0.000 0.995 70 E CA -0.015 56.478 56.400 0.156 0.000 0.915 70 E CB 0.281 30.029 29.700 0.080 0.000 0.951 70 E HN 0.470 nan 8.360 nan 0.000 0.449 71 F N 3.701 123.679 119.950 0.046 0.000 2.518 71 F HA 0.660 5.186 4.527 -0.001 0.000 0.323 71 F C -1.331 174.447 175.800 -0.036 0.000 1.129 71 F CA -0.615 57.383 58.000 -0.002 0.000 0.920 71 F CB 1.535 40.526 39.000 -0.014 0.000 1.160 71 F HN 0.451 nan 8.300 nan 0.000 0.440 72 A N 7.828 130.166 122.820 -0.803 0.000 2.375 72 A HA 0.744 5.063 4.320 -0.001 0.000 0.295 72 A C -1.886 175.211 177.584 -0.811 0.000 1.066 72 A CA -0.534 51.114 52.037 -0.647 0.000 0.722 72 A CB 0.931 19.752 19.000 -0.298 0.000 1.206 72 A HN 0.902 nan 8.150 nan 0.000 0.435 73 I N 1.527 121.673 120.570 -0.707 0.000 2.689 73 I HA 0.632 4.802 4.170 -0.001 0.000 0.299 73 I C -0.781 175.121 176.117 -0.358 0.000 1.059 73 I CA -0.593 60.375 61.300 -0.553 0.000 1.055 73 I CB 2.170 39.855 38.000 -0.524 0.000 1.243 73 I HN 0.832 nan 8.210 nan 0.000 0.425 74 Q N 5.685 125.266 119.800 -0.365 0.000 2.263 74 Q HA 0.402 4.742 4.340 -0.001 0.000 0.266 74 Q C -2.231 173.640 176.000 -0.215 0.000 1.002 74 Q CA -0.659 55.029 55.803 -0.191 0.000 0.790 74 Q CB 1.798 30.494 28.738 -0.071 0.000 1.272 74 Q HN 0.583 nan 8.270 nan 0.000 0.435 75 Y N 0.962 121.363 120.300 0.168 0.000 2.565 75 Y HA 0.510 5.060 4.550 -0.001 0.000 0.325 75 Y C 1.583 177.574 175.900 0.152 0.000 1.221 75 Y CA -0.143 58.073 58.100 0.194 0.000 1.316 75 Y CB 1.112 39.732 38.460 0.266 0.000 1.404 75 Y HN 0.851 nan 8.280 nan 0.000 0.527 76 G N -0.672 108.331 108.800 0.338 0.000 2.708 76 G HA2 0.022 3.981 3.960 -0.001 0.000 0.210 76 G HA3 0.022 3.981 3.960 -0.001 0.000 0.210 76 G C -0.022 174.974 174.900 0.160 0.000 1.141 76 G CA 0.929 46.151 45.100 0.204 0.000 0.788 76 G HN 0.586 nan 8.290 nan 0.000 0.531 77 T N -3.006 111.672 114.554 0.207 0.000 3.298 77 T HA 0.568 4.917 4.350 -0.001 0.000 0.318 77 T C 0.047 174.821 174.700 0.124 0.000 1.165 77 T CA 0.180 62.353 62.100 0.120 0.000 1.557 77 T CB 0.905 69.820 68.868 0.077 0.000 0.898 77 T HN 1.500 nan 8.240 nan 0.000 0.585 78 G N 1.462 110.345 108.800 0.139 0.000 2.690 78 G HA2 0.315 4.274 3.960 -0.001 0.000 0.686 78 G HA3 0.315 4.274 3.960 -0.001 0.000 0.686 78 G C -0.401 174.736 174.900 0.395 0.000 1.277 78 G CA -0.299 44.905 45.100 0.173 0.000 0.799 78 G HN 1.893 nan 8.290 nan 0.000 0.613 79 S N -0.297 115.602 115.700 0.332 0.000 2.709 79 S HA 0.974 5.443 4.470 -0.001 0.000 0.302 79 S C -0.248 174.476 174.600 0.206 0.000 1.127 79 S CA 0.000 58.332 58.200 0.220 0.000 0.905 79 S CB 2.042 65.279 63.200 0.063 0.000 1.151 79 S HN 1.864 nan 8.310 nan 0.000 0.510 80 L N -0.767 120.442 121.223 -0.024 0.000 2.600 80 L HA 0.735 5.075 4.340 -0.001 0.000 0.257 80 L C -1.199 175.585 176.870 -0.143 0.000 1.048 80 L CA -1.002 53.753 54.840 -0.143 0.000 0.869 80 L CB 1.843 43.622 42.059 -0.468 0.000 1.482 80 L HN 0.698 nan 8.230 nan 0.000 0.408 81 E N -0.437 119.709 120.200 -0.091 0.000 2.275 81 E HA 0.708 5.058 4.350 -0.001 0.000 0.270 81 E C -0.690 175.936 176.600 0.045 0.000 0.882 81 E CA -0.587 55.800 56.400 -0.022 0.000 0.758 81 E CB 2.797 32.501 29.700 0.007 0.000 1.195 81 E HN 0.866 nan 8.360 nan 0.000 0.419 82 G N 1.615 110.507 108.800 0.153 0.000 2.677 82 G HA2 0.580 4.539 3.960 -0.001 0.000 0.283 82 G HA3 0.580 4.539 3.960 -0.001 0.000 0.283 82 G C -1.926 173.110 174.900 0.226 0.000 1.221 82 G CA -0.548 44.602 45.100 0.084 0.000 0.851 82 G HN 0.450 nan 8.290 nan 0.000 0.504 83 Y N -1.635 118.743 120.300 0.130 0.000 2.558 83 Y HA 0.755 5.305 4.550 -0.001 0.000 0.333 83 Y C -0.610 175.276 175.900 -0.024 0.000 1.125 83 Y CA -1.559 56.599 58.100 0.098 0.000 1.039 83 Y CB 0.411 38.922 38.460 0.086 0.000 1.331 83 Y HN 0.516 nan 8.280 nan 0.000 0.456 84 I N 2.201 122.843 120.570 0.121 0.000 2.993 84 I HA 0.370 4.540 4.170 -0.001 0.000 0.286 84 I C 0.495 176.581 176.117 -0.051 0.000 1.215 84 I CA 1.084 62.335 61.300 -0.081 0.000 1.393 84 I CB 0.708 38.677 38.000 -0.052 0.000 1.371 84 I HN 0.809 nan 8.210 nan 0.000 0.602 85 S N 1.699 117.188 115.700 -0.352 0.000 2.790 85 S HA 0.536 5.006 4.470 -0.001 0.000 0.292 85 S C -1.267 173.076 174.600 -0.428 0.000 1.197 85 S CA -0.718 57.307 58.200 -0.292 0.000 0.851 85 S CB 1.885 64.840 63.200 -0.409 0.000 1.217 85 S HN 0.604 nan 8.310 nan 0.000 0.526 86 Q N 0.490 120.179 119.800 -0.185 0.000 2.418 86 Q HA 0.581 4.921 4.340 -0.001 0.000 0.282 86 Q C -2.171 173.958 176.000 0.214 0.000 1.044 86 Q CA -0.431 55.334 55.803 -0.063 0.000 0.813 86 Q CB 2.313 31.009 28.738 -0.070 0.000 1.428 86 Q HN 0.742 nan 8.270 nan 0.000 0.402 87 D N -0.696 119.851 120.400 0.244 0.000 2.943 87 D HA 0.101 4.741 4.640 -0.001 0.000 0.331 87 D C -1.583 174.847 176.300 0.217 0.000 1.375 87 D CA -0.170 54.030 54.000 0.333 0.000 0.746 87 D CB 1.143 42.296 40.800 0.588 0.000 1.322 87 D HN 0.438 nan 8.370 nan 0.000 0.454 88 T N 1.188 115.848 114.554 0.176 0.000 2.758 88 T HA 0.572 4.921 4.350 -0.001 0.000 0.285 88 T C -0.310 174.410 174.700 0.034 0.000 0.981 88 T CA -0.379 61.772 62.100 0.085 0.000 0.965 88 T CB 0.691 69.600 68.868 0.067 0.000 0.927 88 T HN 0.293 nan 8.240 nan 0.000 0.448 89 L N 3.159 124.370 121.223 -0.019 0.000 2.325 89 L HA 0.772 5.111 4.340 -0.001 0.000 0.279 89 L C -0.149 176.671 176.870 -0.082 0.000 1.054 89 L CA 0.097 54.884 54.840 -0.088 0.000 0.804 89 L CB 1.783 43.767 42.059 -0.126 0.000 1.200 89 L HN 0.541 nan 8.230 nan 0.000 0.436 90 S N 5.479 121.129 115.700 -0.085 0.000 2.659 90 S HA 0.611 5.081 4.470 -0.001 0.000 0.312 90 S C -0.689 173.854 174.600 -0.094 0.000 1.114 90 S CA -0.659 57.495 58.200 -0.078 0.000 1.063 90 S CB 0.395 63.573 63.200 -0.036 0.000 0.996 90 S HN 0.525 nan 8.310 nan 0.000 0.478 91 I N 5.004 125.493 120.570 -0.135 0.000 2.347 91 I HA 0.399 4.569 4.170 -0.001 0.000 0.283 91 I C 1.392 177.463 176.117 -0.077 0.000 1.058 91 I CA -0.604 60.611 61.300 -0.141 0.000 1.202 91 I CB -0.009 37.810 38.000 -0.302 0.000 1.386 91 I HN 0.897 nan 8.210 nan 0.000 0.475 92 G N 5.587 114.377 108.800 -0.018 0.000 2.690 92 G HA2 -0.409 3.551 3.960 -0.001 0.000 0.334 92 G HA3 -0.409 3.551 3.960 -0.001 0.000 0.334 92 G C 0.845 175.746 174.900 0.002 0.000 1.250 92 G CA 0.996 46.106 45.100 0.017 0.000 0.994 92 G HN 0.561 nan 8.290 nan 0.000 0.549 93 D N 0.526 120.943 120.400 0.029 0.000 2.117 93 D HA 0.029 4.668 4.640 -0.001 0.000 0.197 93 D C 1.578 177.821 176.300 -0.095 0.000 0.987 93 D CA 0.778 54.795 54.000 0.029 0.000 0.829 93 D CB -0.206 40.726 40.800 0.221 0.000 0.961 93 D HN 0.374 nan 8.370 nan 0.000 0.460 94 L N 0.269 121.367 121.223 -0.208 0.000 2.349 94 L HA 0.252 4.591 4.340 -0.001 0.000 0.275 94 L C 0.281 177.054 176.870 -0.161 0.000 1.115 94 L CA -0.024 54.661 54.840 -0.258 0.000 0.820 94 L CB 1.705 43.553 42.059 -0.352 0.000 1.135 94 L HN -0.268 nan 8.230 nan 0.000 0.445 95 T N 4.449 118.927 114.554 -0.126 0.000 2.772 95 T HA 0.592 4.942 4.350 -0.001 0.000 0.288 95 T C -0.250 174.398 174.700 -0.086 0.000 0.994 95 T CA -0.197 61.852 62.100 -0.086 0.000 0.951 95 T CB 0.613 69.452 68.868 -0.049 0.000 0.933 95 T HN 0.240 nan 8.240 nan 0.000 0.447 96 I N 6.380 126.900 120.570 -0.084 0.000 2.382 96 I HA 0.343 4.512 4.170 -0.001 0.000 0.285 96 I C -2.425 173.670 176.117 -0.036 0.000 1.007 96 I CA -2.249 59.007 61.300 -0.073 0.000 1.142 96 I CB 2.120 40.062 38.000 -0.098 0.000 1.289 96 I HN 0.323 nan 8.210 nan 0.000 0.453 97 P HA 0.250 nan 4.420 nan 0.000 0.279 97 P C -1.043 176.263 177.300 0.009 0.000 1.252 97 P CA -0.640 62.462 63.100 0.003 0.000 0.811 97 P CB 0.529 32.230 31.700 0.001 0.000 1.035 98 K N -0.691 119.725 120.400 0.028 0.000 3.419 98 K HA -0.238 4.081 4.320 -0.001 0.000 0.272 98 K C -0.258 176.358 176.600 0.027 0.000 0.973 98 K CA 0.222 56.524 56.287 0.025 0.000 0.749 98 K CB -1.831 30.672 32.500 0.005 0.000 1.403 98 K HN 0.316 nan 8.250 nan 0.000 0.456 99 Q N 2.294 122.130 119.800 0.060 0.000 2.390 99 Q HA 0.146 4.486 4.340 -0.001 0.000 0.249 99 Q C -0.798 175.262 176.000 0.101 0.000 0.996 99 Q CA -0.155 55.689 55.803 0.069 0.000 0.899 99 Q CB 0.777 29.552 28.738 0.061 0.000 1.216 99 Q HN 0.149 nan 8.270 nan 0.000 0.465 100 D N 4.191 124.604 120.400 0.022 0.000 2.390 100 D HA 0.221 4.861 4.640 -0.001 0.000 0.249 100 D C -0.144 176.149 176.300 -0.012 0.000 1.144 100 D CA 0.354 54.321 54.000 -0.056 0.000 0.880 100 D CB 0.229 40.990 40.800 -0.066 0.000 1.182 100 D HN 0.472 nan 8.370 nan 0.000 0.451 101 F N -0.046 119.812 119.950 -0.154 0.000 2.953 101 F HA 0.850 5.377 4.527 -0.001 0.000 0.360 101 F C -1.251 174.350 175.800 -0.332 0.000 1.249 101 F CA -1.437 56.416 58.000 -0.247 0.000 1.063 101 F CB 0.853 39.680 39.000 -0.288 0.000 1.500 101 F HN 0.227 nan 8.300 nan 0.000 0.517 102 A N 0.182 122.929 122.820 -0.121 0.000 2.381 102 A HA 0.567 4.886 4.320 -0.001 0.000 0.299 102 A C -1.457 176.040 177.584 -0.145 0.000 1.049 102 A CA -0.760 51.026 52.037 -0.419 0.000 0.715 102 A CB 0.826 19.116 19.000 -1.184 0.000 1.222 102 A HN 0.709 nan 8.150 nan 0.000 0.428 103 E N 1.758 121.779 120.200 -0.299 0.000 2.259 103 E HA 0.497 4.847 4.350 -0.001 0.000 0.281 103 E C 0.095 176.555 176.600 -0.234 0.000 1.027 103 E CA -0.447 55.835 56.400 -0.196 0.000 0.838 103 E CB 1.628 31.157 29.700 -0.284 0.000 1.066 103 E HN 0.714 nan 8.360 nan 0.000 0.401 104 A N 2.334 125.118 122.820 -0.059 0.000 2.366 104 A HA 0.233 4.553 4.320 -0.001 0.000 0.272 104 A C 1.039 178.603 177.584 -0.033 0.000 1.135 104 A CA -0.404 51.578 52.037 -0.091 0.000 0.804 104 A CB 0.324 19.213 19.000 -0.184 0.000 1.064 104 A HN 0.770 nan 8.150 nan 0.000 0.499 105 T N -1.146 113.404 114.554 -0.007 0.000 3.023 105 T HA 0.242 4.592 4.350 -0.001 0.000 0.249 105 T C 0.736 175.474 174.700 0.064 0.000 1.050 105 T CA 0.745 62.884 62.100 0.065 0.000 1.088 105 T CB -0.020 68.932 68.868 0.140 0.000 0.946 105 T HN 0.903 nan 8.240 nan 0.000 0.480 106 S N 0.948 116.669 115.700 0.036 0.000 2.707 106 S HA 0.424 4.894 4.470 -0.001 0.000 0.303 106 S C -1.249 173.365 174.600 0.023 0.000 1.132 106 S CA -0.672 57.553 58.200 0.043 0.000 1.046 106 S CB 1.200 64.427 63.200 0.045 0.000 1.004 106 S HN 0.362 nan 8.310 nan 0.000 0.483 107 E N 4.706 124.952 120.200 0.078 0.000 3.786 107 E HA 0.249 4.599 4.350 -0.001 0.000 0.215 107 E C -2.524 174.207 176.600 0.217 0.000 1.188 107 E CA -1.731 54.763 56.400 0.156 0.000 1.248 107 E CB 0.983 30.797 29.700 0.190 0.000 1.260 107 E HN 0.552 nan 8.360 nan 0.000 0.426 108 P HA 0.209 nan 4.420 nan 0.000 0.269 108 P C 0.555 177.940 177.300 0.142 0.000 1.209 108 P CA 0.642 63.818 63.100 0.128 0.000 0.776 108 P CB 1.363 33.118 31.700 0.091 0.000 0.876 109 G N 0.579 109.444 108.800 0.107 0.000 2.352 109 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.324 109 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.324 109 G C -0.077 174.880 174.900 0.095 0.000 1.249 109 G CA -0.289 44.863 45.100 0.086 0.000 1.053 109 G HN 0.427 nan 8.290 nan 0.000 0.492 110 L N 0.398 121.675 121.223 0.090 0.000 2.526 110 L HA 0.095 4.435 4.340 -0.001 0.000 0.210 110 L C 3.231 180.211 176.870 0.184 0.000 1.048 110 L CA 1.574 56.519 54.840 0.174 0.000 0.852 110 L CB -1.007 41.192 42.059 0.234 0.000 1.128 110 L HN 0.874 nan 8.230 nan 0.000 0.482 111 T N 1.208 115.760 114.554 -0.004 0.000 2.527 111 T HA -0.293 4.056 4.350 -0.001 0.000 0.258 111 T C 1.383 176.000 174.700 -0.137 0.000 1.175 111 T CA 1.997 63.986 62.100 -0.185 0.000 1.168 111 T CB -0.944 67.573 68.868 -0.584 0.000 0.860 111 T HN 0.117 nan 8.240 nan 0.000 0.429 112 F N 1.854 121.955 119.950 0.251 0.000 2.802 112 F HA 0.536 5.063 4.527 -0.001 0.000 0.300 112 F C 2.354 178.250 175.800 0.160 0.000 1.168 112 F CA -0.432 57.681 58.000 0.187 0.000 1.433 112 F CB -1.065 38.112 39.000 0.295 0.000 1.115 112 F HN 0.266 nan 8.300 nan 0.000 0.582 113 A N -0.039 122.930 122.820 0.249 0.000 1.850 113 A HA -0.026 4.294 4.320 -0.001 0.000 0.212 113 A C 1.840 179.455 177.584 0.051 0.000 1.208 113 A CA 0.863 52.984 52.037 0.140 0.000 0.609 113 A CB -1.120 17.887 19.000 0.010 0.000 0.860 113 A HN 0.269 nan 8.150 nan 0.000 0.448 114 F N 1.206 121.184 119.950 0.047 0.000 2.365 114 F HA 0.096 4.622 4.527 -0.001 0.000 0.300 114 F C 1.896 177.691 175.800 -0.008 0.000 1.090 114 F CA 0.278 58.297 58.000 0.031 0.000 1.408 114 F CB -0.567 38.466 39.000 0.054 0.000 1.060 114 F HN 0.250 nan 8.300 nan 0.000 0.534 115 G N -0.029 108.797 108.800 0.043 0.000 2.594 115 G HA2 0.090 4.050 3.960 -0.001 0.000 0.243 115 G HA3 0.090 4.050 3.960 -0.001 0.000 0.243 115 G C 0.623 175.349 174.900 -0.289 0.000 1.229 115 G CA -0.447 44.449 45.100 -0.339 0.000 0.843 115 G HN 0.182 nan 8.290 nan 0.000 0.578 116 K N 0.169 120.352 120.400 -0.361 0.000 2.440 116 K HA 0.161 4.480 4.320 -0.001 0.000 0.206 116 K C -0.562 175.714 176.600 -0.540 0.000 1.025 116 K CA -0.074 56.003 56.287 -0.350 0.000 1.135 116 K CB 0.255 32.509 32.500 -0.410 0.000 0.856 116 K HN 0.491 nan 8.250 nan 0.000 0.502 117 F N -1.519 118.202 119.950 -0.381 0.000 2.546 117 F HA 0.440 4.967 4.527 -0.001 0.000 0.320 117 F C 0.490 175.985 175.800 -0.508 0.000 1.076 117 F CA -1.318 56.402 58.000 -0.467 0.000 0.928 117 F CB 0.926 39.727 39.000 -0.331 0.000 1.189 117 F HN -0.201 nan 8.300 nan 0.000 0.465 118 D N 1.157 121.473 120.400 -0.139 0.000 2.249 118 D HA 0.267 4.907 4.640 -0.001 0.000 0.205 118 D C 0.861 177.022 176.300 -0.231 0.000 0.962 118 D CA 1.123 55.025 54.000 -0.162 0.000 0.860 118 D CB 0.630 41.496 40.800 0.110 0.000 0.955 118 D HN 0.806 nan 8.370 nan 0.000 0.505 119 G N -0.045 108.521 108.800 -0.391 0.000 2.561 119 G HA2 0.534 4.494 3.960 -0.001 0.000 0.310 119 G HA3 0.534 4.494 3.960 -0.001 0.000 0.310 119 G C -1.825 172.398 174.900 -1.128 0.000 1.292 119 G CA -0.764 43.549 45.100 -1.313 0.000 0.811 119 G HN -0.002 nan 8.290 nan 0.000 0.482 120 I N 0.384 120.047 120.570 -1.511 0.000 2.498 120 I HA 0.493 4.662 4.170 -0.001 0.000 0.290 120 I C -0.709 175.104 176.117 -0.506 0.000 1.032 120 I CA -0.575 60.238 61.300 -0.812 0.000 1.073 120 I CB 2.356 40.017 38.000 -0.566 0.000 1.251 120 I HN 0.337 nan 8.210 nan 0.000 0.426 121 L N 5.793 126.844 121.223 -0.288 0.000 2.318 121 L HA 0.689 5.029 4.340 -0.001 0.000 0.277 121 L C 0.162 176.996 176.870 -0.059 0.000 1.008 121 L CA -0.300 54.442 54.840 -0.163 0.000 0.846 121 L CB 0.873 42.835 42.059 -0.161 0.000 1.220 121 L HN 0.767 nan 8.230 nan 0.000 0.423 122 G N 4.323 113.130 108.800 0.012 0.000 2.420 122 G HA2 0.489 4.448 3.960 -0.001 0.000 0.284 122 G HA3 0.489 4.448 3.960 -0.001 0.000 0.284 122 G C -0.074 174.877 174.900 0.086 0.000 1.177 122 G CA -0.444 44.705 45.100 0.081 0.000 0.841 122 G HN 0.705 nan 8.290 nan 0.000 0.527 123 L N 2.205 123.494 121.223 0.109 0.000 3.289 123 L HA 0.319 4.659 4.340 -0.001 0.000 0.291 123 L C 1.274 178.406 176.870 0.438 0.000 1.279 123 L CA -0.444 54.464 54.840 0.114 0.000 1.025 123 L CB 0.503 42.410 42.059 -0.255 0.000 1.413 123 L HN 0.621 nan 8.230 nan 0.000 0.593 124 G N -1.319 107.719 108.800 0.397 0.000 2.535 124 G HA2 0.354 4.314 3.960 -0.001 0.000 0.303 124 G HA3 0.354 4.314 3.960 -0.001 0.000 0.303 124 G C -0.856 174.233 174.900 0.315 0.000 1.237 124 G CA -0.361 45.002 45.100 0.439 0.000 0.986 124 G HN -0.105 nan 8.290 nan 0.000 0.494 125 Y N 0.156 120.469 120.300 0.023 0.000 2.607 125 Y HA 0.001 4.550 4.550 -0.001 0.000 0.348 125 Y C 2.116 178.011 175.900 -0.007 0.000 1.261 125 Y CA 0.666 58.806 58.100 0.067 0.000 1.480 125 Y CB 0.670 39.059 38.460 -0.118 0.000 1.358 125 Y HN 0.661 nan 8.280 nan 0.000 0.630 126 D N -1.577 118.808 120.400 -0.026 0.000 2.219 126 D HA -0.142 4.497 4.640 -0.001 0.000 0.205 126 D C 1.510 177.744 176.300 -0.110 0.000 0.970 126 D CA 1.558 55.393 54.000 -0.276 0.000 0.851 126 D CB -1.062 39.337 40.800 -0.668 0.000 0.943 126 D HN 0.594 nan 8.370 nan 0.000 0.488 127 T N 0.403 114.935 114.554 -0.037 0.000 2.848 127 T HA -0.134 4.215 4.350 -0.001 0.000 0.269 127 T C 1.518 176.170 174.700 -0.080 0.000 1.081 127 T CA 0.960 63.028 62.100 -0.054 0.000 1.125 127 T CB -0.148 68.678 68.868 -0.070 0.000 0.848 127 T HN 0.335 nan 8.240 nan 0.000 0.503 128 I N 0.644 121.166 120.570 -0.079 0.000 4.009 128 I HA 0.271 4.441 4.170 -0.001 0.000 0.331 128 I C 0.333 176.425 176.117 -0.043 0.000 1.462 128 I CA -0.130 61.110 61.300 -0.100 0.000 1.117 128 I CB 0.189 38.076 38.000 -0.187 0.000 1.091 128 I HN 0.032 nan 8.210 nan 0.000 0.410 129 S N 1.271 116.956 115.700 -0.026 0.000 2.474 129 S HA 0.276 4.745 4.470 -0.001 0.000 0.276 129 S C 0.099 174.716 174.600 0.028 0.000 1.227 129 S CA -0.317 57.892 58.200 0.014 0.000 1.050 129 S CB 0.809 63.999 63.200 -0.018 0.000 0.939 129 S HN 0.126 nan 8.310 nan 0.000 0.490 130 V N 5.745 125.708 119.914 0.082 0.000 2.673 130 V HA 0.062 4.181 4.120 -0.001 0.000 0.303 130 V C 0.700 176.866 176.094 0.120 0.000 1.046 130 V CA 0.560 62.906 62.300 0.077 0.000 1.126 130 V CB 0.168 32.023 31.823 0.053 0.000 0.934 130 V HN 1.092 nan 8.190 nan 0.000 0.487 131 D N 2.374 122.813 120.400 0.065 0.000 3.059 131 D HA -0.230 4.409 4.640 -0.001 0.000 0.222 131 D C 0.877 177.200 176.300 0.039 0.000 1.185 131 D CA 1.316 55.355 54.000 0.064 0.000 0.904 131 D CB -0.771 40.101 40.800 0.120 0.000 1.122 131 D HN 0.959 nan 8.370 nan 0.000 0.410 132 K N -2.412 118.001 120.400 0.022 0.000 3.069 132 K HA -0.225 4.095 4.320 -0.001 0.000 0.267 132 K C 0.065 176.656 176.600 -0.015 0.000 1.082 132 K CA 0.731 57.012 56.287 -0.009 0.000 0.782 132 K CB -2.059 30.426 32.500 -0.024 0.000 1.230 132 K HN 0.257 nan 8.250 nan 0.000 0.488 133 V N 1.256 121.176 119.914 0.010 0.000 2.788 133 V HA -0.049 4.071 4.120 -0.001 0.000 0.307 133 V C 1.351 177.424 176.094 -0.035 0.000 1.069 133 V CA -0.149 62.149 62.300 -0.003 0.000 1.173 133 V CB 1.261 33.092 31.823 0.013 0.000 0.925 133 V HN 0.092 nan 8.190 nan 0.000 0.492 134 V N 7.866 127.757 119.914 -0.037 0.000 2.446 134 V HA 0.143 4.263 4.120 -0.001 0.000 0.276 134 V C -1.852 174.233 176.094 -0.015 0.000 1.030 134 V CA -1.178 61.090 62.300 -0.054 0.000 1.033 134 V CB 0.639 32.450 31.823 -0.020 0.000 0.993 134 V HN 0.802 nan 8.190 nan 0.000 0.477 135 P HA 0.188 nan 4.420 nan 0.000 0.271 135 P C -2.144 175.250 177.300 0.157 0.000 1.216 135 P CA -1.645 61.509 63.100 0.091 0.000 0.776 135 P CB 0.318 32.108 31.700 0.150 0.000 0.881 136 P HA -0.213 nan 4.420 nan 0.000 0.216 136 P C 1.318 178.667 177.300 0.081 0.000 1.154 136 P CA 1.339 64.462 63.100 0.039 0.000 0.865 136 P CB -0.366 31.308 31.700 -0.042 0.000 0.789 137 F N -1.834 118.130 119.950 0.022 0.000 2.333 137 F HA -0.188 4.338 4.527 -0.001 0.000 0.300 137 F C 1.779 177.613 175.800 0.057 0.000 1.083 137 F CA 1.357 59.362 58.000 0.008 0.000 1.395 137 F CB -0.499 38.499 39.000 -0.004 0.000 1.056 137 F HN -0.084 nan 8.300 nan 0.000 0.529 138 Y N -0.443 119.845 120.300 -0.020 0.000 2.314 138 Y HA -0.075 4.474 4.550 -0.001 0.000 0.294 138 Y C 2.258 178.088 175.900 -0.117 0.000 1.119 138 Y CA 1.015 59.069 58.100 -0.078 0.000 1.179 138 Y CB -1.083 37.384 38.460 0.012 0.000 1.025 138 Y HN -0.024 nan 8.280 nan 0.000 0.541 139 N N 0.424 119.164 118.700 0.067 0.000 2.018 139 N HA -0.217 4.523 4.740 -0.001 0.000 0.196 139 N C 2.086 177.550 175.510 -0.076 0.000 1.043 139 N CA 1.805 54.853 53.050 -0.004 0.000 0.856 139 N CB -0.846 37.633 38.487 -0.013 0.000 1.042 139 N HN 0.330 nan 8.380 nan 0.000 0.423 140 A N 0.672 123.408 122.820 -0.140 0.000 1.927 140 A HA -0.173 4.146 4.320 -0.001 0.000 0.220 140 A C 2.322 179.780 177.584 -0.209 0.000 1.185 140 A CA 1.363 53.286 52.037 -0.190 0.000 0.639 140 A CB -0.847 17.997 19.000 -0.259 0.000 0.820 140 A HN 0.316 nan 8.150 nan 0.000 0.451 141 I N -1.265 119.128 120.570 -0.296 0.000 2.233 141 I HA -0.227 3.942 4.170 -0.001 0.000 0.243 141 I C 2.677 178.721 176.117 -0.122 0.000 1.093 141 I CA 1.211 62.358 61.300 -0.254 0.000 1.380 141 I CB -0.336 37.451 38.000 -0.354 0.000 1.067 141 I HN 0.395 nan 8.210 nan 0.000 0.413 142 Q N 0.608 120.358 119.800 -0.083 0.000 2.439 142 Q HA -0.183 4.157 4.340 -0.001 0.000 0.211 142 Q C 0.939 176.919 176.000 -0.033 0.000 0.978 142 Q CA 1.043 56.827 55.803 -0.033 0.000 0.897 142 Q CB 0.158 28.898 28.738 0.003 0.000 0.956 142 Q HN 0.640 nan 8.270 nan 0.000 0.483 143 Q N -0.733 119.037 119.800 -0.051 0.000 2.157 143 Q HA 0.100 4.440 4.340 -0.001 0.000 0.229 143 Q C -0.852 175.126 176.000 -0.038 0.000 0.827 143 Q CA -0.128 55.652 55.803 -0.039 0.000 1.055 143 Q CB 0.724 29.438 28.738 -0.040 0.000 1.157 143 Q HN 0.200 nan 8.270 nan 0.000 0.482 144 D N 0.449 120.824 120.400 -0.042 0.000 2.882 144 D HA -0.196 4.444 4.640 -0.001 0.000 0.229 144 D C 0.303 176.590 176.300 -0.021 0.000 1.167 144 D CA 0.575 54.558 54.000 -0.028 0.000 0.759 144 D CB -0.806 39.987 40.800 -0.011 0.000 1.088 144 D HN 0.396 nan 8.370 nan 0.000 0.425 145 L N -0.901 120.295 121.223 -0.044 0.000 2.610 145 L HA 0.095 4.435 4.340 -0.001 0.000 0.232 145 L C 0.668 177.548 176.870 0.016 0.000 1.149 145 L CA 0.611 55.429 54.840 -0.037 0.000 0.872 145 L CB -0.192 41.809 42.059 -0.097 0.000 0.992 145 L HN 0.154 nan 8.230 nan 0.000 0.447 146 L N -1.046 120.191 121.223 0.024 0.000 2.408 146 L HA 0.312 4.651 4.340 -0.001 0.000 0.268 146 L C 0.197 177.113 176.870 0.078 0.000 0.986 146 L CA -0.650 54.247 54.840 0.094 0.000 0.820 146 L CB 2.222 44.321 42.059 0.067 0.000 1.303 146 L HN -0.184 nan 8.230 nan 0.000 0.411 147 D N 0.623 121.086 120.400 0.105 0.000 2.162 147 D HA -0.013 4.627 4.640 -0.001 0.000 0.203 147 D C 0.118 176.462 176.300 0.073 0.000 0.967 147 D CA 1.326 55.370 54.000 0.073 0.000 0.840 147 D CB 0.478 41.317 40.800 0.065 0.000 0.972 147 D HN 0.509 nan 8.370 nan 0.000 0.482 148 E N -0.016 120.248 120.200 0.107 0.000 2.238 148 E HA 0.292 4.642 4.350 -0.001 0.000 0.267 148 E C -0.521 176.178 176.600 0.166 0.000 0.887 148 E CA -0.585 55.883 56.400 0.113 0.000 0.769 148 E CB 2.060 31.828 29.700 0.114 0.000 1.187 148 E HN -0.194 nan 8.360 nan 0.000 0.416 149 K N 3.930 124.420 120.400 0.151 0.000 2.307 149 K HA 0.175 4.494 4.320 -0.001 0.000 0.240 149 K C -0.278 176.538 176.600 0.360 0.000 1.214 149 K CA -0.055 56.370 56.287 0.229 0.000 1.149 149 K CB -0.117 32.457 32.500 0.122 0.000 1.668 149 K HN 0.403 nan 8.250 nan 0.000 0.314 150 R N 0.785 121.577 120.500 0.486 0.000 2.753 150 R HA 0.291 4.631 4.340 -0.001 0.000 0.272 150 R C -1.569 174.882 176.300 0.252 0.000 1.034 150 R CA -0.830 55.421 56.100 0.251 0.000 0.869 150 R CB 0.626 30.984 30.300 0.096 0.000 1.264 150 R HN 0.113 nan 8.270 nan 0.000 0.481 151 F N -0.389 119.465 119.950 -0.159 0.000 2.654 151 F HA 0.993 5.520 4.527 -0.001 0.000 0.334 151 F C -1.046 174.626 175.800 -0.214 0.000 1.078 151 F CA -0.871 56.955 58.000 -0.290 0.000 0.986 151 F CB 1.597 40.236 39.000 -0.601 0.000 1.362 151 F HN 0.909 nan 8.300 nan 0.000 0.498 152 A N 0.454 123.195 122.820 -0.132 0.000 2.606 152 A HA 0.828 5.148 4.320 -0.001 0.000 0.293 152 A C -2.267 175.194 177.584 -0.204 0.000 1.082 152 A CA -0.618 51.308 52.037 -0.185 0.000 0.685 152 A CB 1.249 20.131 19.000 -0.198 0.000 1.284 152 A HN 0.686 nan 8.150 nan 0.000 0.408 153 F N -0.365 119.325 119.950 -0.433 0.000 2.588 153 F HA 0.584 5.110 4.527 -0.001 0.000 0.310 153 F C -0.914 174.776 175.800 -0.183 0.000 1.082 153 F CA -0.279 57.581 58.000 -0.234 0.000 0.929 153 F CB 2.323 41.206 39.000 -0.196 0.000 1.254 153 F HN 0.594 nan 8.300 nan 0.000 0.455 154 Y N 4.489 124.886 120.300 0.161 0.000 2.363 154 Y HA 0.652 5.202 4.550 -0.001 0.000 0.325 154 Y C -1.656 174.302 175.900 0.097 0.000 0.984 154 Y CA -0.827 57.408 58.100 0.225 0.000 1.248 154 Y CB 0.750 39.395 38.460 0.307 0.000 1.116 154 Y HN 0.424 nan 8.280 nan 0.000 0.470 155 L N 6.460 127.370 121.223 -0.522 0.000 2.275 155 L HA 0.627 4.967 4.340 -0.001 0.000 0.288 155 L C 0.877 177.413 176.870 -0.556 0.000 1.046 155 L CA -0.736 53.789 54.840 -0.524 0.000 0.805 155 L CB 1.226 42.874 42.059 -0.684 0.000 1.193 155 L HN 0.823 nan 8.230 nan 0.000 0.426 156 G N 1.191 109.927 108.800 -0.108 0.000 2.547 156 G HA2 0.267 4.226 3.960 -0.001 0.000 0.291 156 G HA3 0.267 4.226 3.960 -0.001 0.000 0.291 156 G C -1.260 173.703 174.900 0.106 0.000 1.211 156 G CA -0.240 44.859 45.100 -0.001 0.000 0.950 156 G HN 0.539 nan 8.290 nan 0.000 0.504 157 D N -0.725 119.716 120.400 0.068 0.000 2.481 157 D HA 0.375 5.014 4.640 -0.001 0.000 0.244 157 D C 0.221 176.542 176.300 0.035 0.000 1.057 157 D CA -0.312 53.719 54.000 0.053 0.000 0.848 157 D CB 1.495 42.312 40.800 0.027 0.000 1.388 157 D HN 0.325 nan 8.370 nan 0.000 0.475 158 T N 0.949 115.510 114.554 0.011 0.000 2.800 158 T HA 0.231 4.581 4.350 -0.001 0.000 0.266 158 T C 0.867 175.570 174.700 0.005 0.000 0.939 158 T CA -0.042 62.057 62.100 -0.002 0.000 1.199 158 T CB -0.126 68.728 68.868 -0.023 0.000 0.899 158 T HN 0.411 nan 8.240 nan 0.000 0.555 159 T N 0.793 115.373 114.554 0.043 0.000 3.336 159 T HA 0.126 4.475 4.350 -0.001 0.000 0.273 159 T C 1.479 176.201 174.700 0.036 0.000 0.932 159 T CA -0.437 61.682 62.100 0.032 0.000 0.995 159 T CB -0.000 68.882 68.868 0.023 0.000 1.213 159 T HN 0.474 nan 8.240 nan 0.000 0.502 160 E N 2.523 122.746 120.200 0.038 0.000 2.110 160 E HA -0.042 4.308 4.350 -0.001 0.000 0.193 160 E C 0.751 177.380 176.600 0.048 0.000 0.988 160 E CA 1.168 57.590 56.400 0.037 0.000 0.804 160 E CB -0.086 29.629 29.700 0.026 0.000 0.745 160 E HN 0.768 nan 8.360 nan 0.000 0.458 161 N N -1.051 117.695 118.700 0.076 0.000 2.569 161 N HA 0.204 4.943 4.740 -0.001 0.000 0.254 161 N C 0.507 176.114 175.510 0.162 0.000 1.004 161 N CA -0.355 52.762 53.050 0.113 0.000 0.904 161 N CB 1.700 40.255 38.487 0.114 0.000 1.165 161 N HN -0.008 nan 8.380 nan 0.000 0.513 162 G N 1.518 110.394 108.800 0.126 0.000 2.598 162 G HA2 0.404 4.363 3.960 -0.001 0.000 0.215 162 G HA3 0.404 4.363 3.960 -0.001 0.000 0.215 162 G C 0.682 175.747 174.900 0.274 0.000 1.131 162 G CA 0.332 45.519 45.100 0.145 0.000 0.785 162 G HN 0.984 nan 8.290 nan 0.000 0.539 163 G N -1.304 107.657 108.800 0.268 0.000 2.369 163 G HA2 0.369 4.329 3.960 -0.001 0.000 0.293 163 G HA3 0.369 4.329 3.960 -0.001 0.000 0.293 163 G C -1.782 173.270 174.900 0.253 0.000 1.301 163 G CA -0.297 44.996 45.100 0.322 0.000 0.913 163 G HN 0.366 nan 8.290 nan 0.000 0.540 164 E N -0.881 119.452 120.200 0.222 0.000 2.397 164 E HA 0.563 4.913 4.350 -0.001 0.000 0.293 164 E C -0.639 175.888 176.600 -0.123 0.000 0.930 164 E CA -0.437 56.007 56.400 0.073 0.000 0.793 164 E CB 1.591 31.352 29.700 0.101 0.000 1.259 164 E HN 1.383 nan 8.360 nan 0.000 0.406 165 A N 2.885 125.515 122.820 -0.318 0.000 2.317 165 A HA 0.705 5.024 4.320 -0.001 0.000 0.327 165 A C -0.518 176.769 177.584 -0.495 0.000 1.178 165 A CA -0.355 51.237 52.037 -0.741 0.000 0.817 165 A CB 1.659 20.091 19.000 -0.946 0.000 1.189 165 A HN 0.433 nan 8.150 nan 0.000 0.489 166 T N 2.216 116.448 114.554 -0.538 0.000 2.812 166 T HA 0.574 4.923 4.350 -0.001 0.000 0.282 166 T C -1.150 173.316 174.700 -0.390 0.000 0.990 166 T CA 0.122 62.061 62.100 -0.267 0.000 0.960 166 T CB 0.237 69.080 68.868 -0.040 0.000 0.948 166 T HN 0.342 nan 8.240 nan 0.000 0.438 167 F N 1.617 121.662 119.950 0.157 0.000 2.426 167 F HA 0.559 5.086 4.527 -0.001 0.000 0.348 167 F C 1.252 177.242 175.800 0.317 0.000 1.124 167 F CA -0.455 57.703 58.000 0.262 0.000 1.008 167 F CB 1.586 40.722 39.000 0.225 0.000 1.139 167 F HN 0.842 nan 8.300 nan 0.000 0.452 168 G N 1.758 110.840 108.800 0.470 0.000 2.149 168 G HA2 0.188 4.147 3.960 -0.001 0.000 0.235 168 G HA3 0.188 4.147 3.960 -0.001 0.000 0.235 168 G C 0.107 175.133 174.900 0.210 0.000 1.018 168 G CA -0.123 45.185 45.100 0.347 0.000 0.728 168 G HN 1.416 nan 8.290 nan 0.000 0.508 169 G N -1.007 107.898 108.800 0.175 0.000 2.340 169 G HA2 0.713 4.672 3.960 -0.001 0.000 0.299 169 G HA3 0.713 4.672 3.960 -0.001 0.000 0.299 169 G C -0.845 174.132 174.900 0.128 0.000 1.291 169 G CA -0.122 45.053 45.100 0.126 0.000 0.841 169 G HN 1.519 nan 8.290 nan 0.000 0.500 170 I N -2.195 118.464 120.570 0.149 0.000 2.828 170 I HA 0.735 4.905 4.170 -0.001 0.000 0.302 170 I C -1.912 174.325 176.117 0.199 0.000 1.101 170 I CA -0.937 60.500 61.300 0.228 0.000 1.031 170 I CB 2.708 40.893 38.000 0.308 0.000 1.231 170 I HN 0.369 nan 8.210 nan 0.000 0.427 171 D N 3.687 124.220 120.400 0.222 0.000 2.359 171 D HA 0.208 4.847 4.640 -0.001 0.000 0.230 171 D C 0.519 176.792 176.300 -0.045 0.000 1.118 171 D CA -0.106 53.923 54.000 0.048 0.000 0.844 171 D CB 1.388 42.187 40.800 -0.002 0.000 1.059 171 D HN 0.616 nan 8.370 nan 0.000 0.493 172 E N 1.242 121.363 120.200 -0.132 0.000 2.482 172 E HA -0.080 4.269 4.350 -0.001 0.000 0.196 172 E C 1.344 177.605 176.600 -0.565 0.000 1.047 172 E CA 0.257 56.392 56.400 -0.442 0.000 0.869 172 E CB 0.167 29.670 29.700 -0.328 0.000 0.836 172 E HN 0.416 nan 8.360 nan 0.000 0.520 173 S N 0.478 115.959 115.700 -0.365 0.000 2.593 173 S HA 0.081 4.550 4.470 -0.001 0.000 0.217 173 S C 1.553 175.921 174.600 -0.386 0.000 0.966 173 S CA 0.013 58.011 58.200 -0.337 0.000 0.914 173 S CB 0.182 63.242 63.200 -0.235 0.000 0.776 173 S HN 0.032 nan 8.310 nan 0.000 0.523 174 K N 0.643 120.769 120.400 -0.456 0.000 2.361 174 K HA 0.273 4.593 4.320 -0.001 0.000 0.194 174 K C 0.053 176.485 176.600 -0.280 0.000 1.032 174 K CA 0.164 56.164 56.287 -0.478 0.000 1.048 174 K CB 0.143 32.319 32.500 -0.541 0.000 0.842 174 K HN 0.678 nan 8.250 nan 0.000 0.526 175 F N -0.942 118.758 119.950 -0.418 0.000 2.664 175 F HA 0.654 5.181 4.527 -0.001 0.000 0.329 175 F C -0.851 174.850 175.800 -0.164 0.000 1.090 175 F CA -1.422 56.420 58.000 -0.263 0.000 0.978 175 F CB 1.207 40.036 39.000 -0.286 0.000 1.378 175 F HN -0.438 nan 8.300 nan 0.000 0.495 176 K N 1.035 121.500 120.400 0.109 0.000 2.513 176 K HA 0.577 4.896 4.320 -0.001 0.000 0.251 176 K C -0.396 176.279 176.600 0.126 0.000 0.939 176 K CA -0.104 56.187 56.287 0.007 0.000 0.793 176 K CB 1.754 34.245 32.500 -0.014 0.000 1.241 176 K HN 1.442 nan 8.250 nan 0.000 0.431 177 G N 2.654 111.511 108.800 0.095 0.000 2.610 177 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.304 177 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.304 177 G C -1.391 173.616 174.900 0.178 0.000 1.309 177 G CA -0.833 44.339 45.100 0.120 0.000 0.906 177 G HN 0.575 nan 8.290 nan 0.000 0.521 178 D N 0.187 120.664 120.400 0.128 0.000 2.304 178 D HA 0.489 5.129 4.640 -0.001 0.000 0.250 178 D C 0.974 177.305 176.300 0.052 0.000 1.107 178 D CA 0.086 54.153 54.000 0.111 0.000 0.885 178 D CB 1.091 41.944 40.800 0.087 0.000 1.192 178 D HN 0.503 nan 8.370 nan 0.000 0.436 179 I N 1.292 121.852 120.570 -0.016 0.000 2.519 179 I HA 0.072 4.241 4.170 -0.001 0.000 0.287 179 I C 0.614 176.512 176.117 -0.366 0.000 1.047 179 I CA 0.203 61.333 61.300 -0.283 0.000 1.381 179 I CB 0.846 38.589 38.000 -0.428 0.000 1.417 179 I HN 0.060 nan 8.210 nan 0.000 0.540 180 T N 4.574 118.852 114.554 -0.460 0.000 2.792 180 T HA 0.318 4.667 4.350 -0.001 0.000 0.280 180 T C -0.981 173.370 174.700 -0.582 0.000 0.990 180 T CA -0.429 61.424 62.100 -0.411 0.000 0.960 180 T CB 0.509 69.228 68.868 -0.248 0.000 0.939 180 T HN 0.289 nan 8.240 nan 0.000 0.439 181 W N 3.813 125.016 121.300 -0.161 0.000 2.322 181 W HA 0.547 5.207 4.660 -0.001 0.000 0.307 181 W C -0.691 175.771 176.519 -0.095 0.000 1.220 181 W CA -0.995 56.280 57.345 -0.117 0.000 1.210 181 W CB 0.620 30.041 29.460 -0.065 0.000 1.223 181 W HN 0.166 nan 8.180 nan 0.000 0.511 182 L N 6.495 127.787 121.223 0.114 0.000 2.343 182 L HA 0.409 4.748 4.340 -0.001 0.000 0.278 182 L C -2.256 174.695 176.870 0.134 0.000 0.996 182 L CA -2.981 51.921 54.840 0.103 0.000 0.831 182 L CB 0.981 43.047 42.059 0.012 0.000 1.232 182 L HN 0.164 nan 8.230 nan 0.000 0.413 183 P HA 0.128 nan 4.420 nan 0.000 0.276 183 P C -0.046 177.310 177.300 0.092 0.000 1.243 183 P CA -0.317 62.859 63.100 0.127 0.000 0.768 183 P CB 0.901 32.666 31.700 0.108 0.000 0.856 184 V N 5.562 125.536 119.914 0.100 0.000 2.509 184 V HA -0.089 4.031 4.120 -0.001 0.000 0.297 184 V C 2.188 178.267 176.094 -0.025 0.000 1.014 184 V CA 0.509 62.831 62.300 0.036 0.000 1.127 184 V CB -0.320 31.505 31.823 0.004 0.000 0.925 184 V HN 0.631 nan 8.190 nan 0.000 0.480 185 R N 4.677 125.157 120.500 -0.033 0.000 2.200 185 R HA 0.119 4.458 4.340 -0.001 0.000 0.208 185 R C 1.009 177.258 176.300 -0.084 0.000 1.033 185 R CA 0.621 56.700 56.100 -0.035 0.000 1.000 185 R CB 0.383 30.684 30.300 0.001 0.000 0.906 185 R HN 0.606 nan 8.270 nan 0.000 0.462 186 R N 0.786 121.196 120.500 -0.150 0.000 2.523 186 R HA 0.165 4.505 4.340 -0.001 0.000 0.278 186 R C -1.420 174.652 176.300 -0.380 0.000 1.150 186 R CA -0.630 55.350 56.100 -0.199 0.000 0.987 186 R CB 1.296 31.520 30.300 -0.127 0.000 1.232 186 R HN 0.003 nan 8.270 nan 0.000 0.424 187 K N 3.203 123.294 120.400 -0.515 0.000 2.054 187 K HA 0.196 4.515 4.320 -0.001 0.000 0.242 187 K C 0.126 176.323 176.600 -0.673 0.000 1.157 187 K CA 0.495 56.223 56.287 -0.932 0.000 1.079 187 K CB 0.907 32.946 32.500 -0.767 0.000 1.331 187 K HN 0.652 nan 8.250 nan 0.000 0.317 188 A N 1.858 124.294 122.820 -0.639 0.000 1.649 188 A HA 0.170 4.490 4.320 -0.001 0.000 0.176 188 A C -0.612 176.736 177.584 -0.394 0.000 1.524 188 A CA -0.221 51.543 52.037 -0.456 0.000 1.448 188 A CB -0.006 18.677 19.000 -0.528 0.000 1.334 188 A HN 0.331 nan 8.150 nan 0.000 0.693 189 Y N -1.654 118.552 120.300 -0.156 0.000 2.593 189 Y HA 0.503 5.053 4.550 -0.001 0.000 0.330 189 Y C -0.402 175.417 175.900 -0.135 0.000 1.223 189 Y CA -0.924 57.144 58.100 -0.053 0.000 1.350 189 Y CB 0.322 38.745 38.460 -0.063 0.000 1.499 189 Y HN 0.394 nan 8.280 nan 0.000 0.554 190 W N 1.657 123.131 121.300 0.291 0.000 1.738 190 W HA 0.290 4.950 4.660 -0.001 0.000 0.399 190 W C -0.075 176.464 176.519 0.033 0.000 0.744 190 W CA -0.445 57.033 57.345 0.222 0.000 1.695 190 W CB -0.107 29.527 29.460 0.291 0.000 1.820 190 W HN 0.314 nan 8.180 nan 0.000 0.262 191 E N 2.061 122.314 120.200 0.088 0.000 2.223 191 E HA 0.311 4.660 4.350 -0.001 0.000 0.282 191 E C -0.078 176.487 176.600 -0.059 0.000 1.046 191 E CA -0.419 55.968 56.400 -0.022 0.000 0.857 191 E CB 0.920 30.611 29.700 -0.014 0.000 1.055 191 E HN 0.203 nan 8.360 nan 0.000 0.409 192 V N 1.422 121.244 119.914 -0.153 0.000 3.177 192 V HA 0.510 4.630 4.120 -0.001 0.000 0.319 192 V C -0.270 175.818 176.094 -0.010 0.000 1.125 192 V CA -1.113 61.121 62.300 -0.110 0.000 1.029 192 V CB 1.466 33.152 31.823 -0.227 0.000 1.119 192 V HN 0.621 nan 8.190 nan 0.000 0.452 193 K N 1.615 122.074 120.400 0.099 0.000 2.339 193 K HA 0.323 4.643 4.320 -0.001 0.000 0.286 193 K C -1.163 175.660 176.600 0.373 0.000 1.050 193 K CA -0.181 56.223 56.287 0.194 0.000 0.956 193 K CB 0.518 33.127 32.500 0.181 0.000 0.990 193 K HN 0.632 nan 8.250 nan 0.000 0.475 194 F N 4.171 124.248 119.950 0.213 0.000 2.309 194 F HA 0.174 4.700 4.527 -0.001 0.000 0.366 194 F C 0.640 176.557 175.800 0.194 0.000 1.104 194 F CA -0.943 57.254 58.000 0.328 0.000 1.179 194 F CB 0.301 39.485 39.000 0.305 0.000 1.437 194 F HN 0.622 nan 8.300 nan 0.000 0.528 195 E N 2.677 122.995 120.200 0.197 0.000 2.230 195 E HA 0.236 4.585 4.350 -0.001 0.000 0.192 195 E C 0.849 177.316 176.600 -0.221 0.000 0.987 195 E CA 0.388 56.781 56.400 -0.013 0.000 0.841 195 E CB 0.375 30.126 29.700 0.084 0.000 0.783 195 E HN 0.680 nan 8.360 nan 0.000 0.481 196 G N 0.609 109.234 108.800 -0.292 0.000 2.673 196 G HA2 0.542 4.502 3.960 -0.001 0.000 0.292 196 G HA3 0.542 4.502 3.960 -0.001 0.000 0.292 196 G C -1.953 172.651 174.900 -0.493 0.000 1.450 196 G CA -0.678 44.106 45.100 -0.527 0.000 0.837 196 G HN 0.042 nan 8.290 nan 0.000 0.505 197 I N 0.232 120.352 120.570 -0.751 0.000 2.644 197 I HA 0.814 4.984 4.170 -0.001 0.000 0.291 197 I C -0.223 175.572 176.117 -0.535 0.000 1.180 197 I CA -0.053 60.953 61.300 -0.490 0.000 1.040 197 I CB 2.150 39.965 38.000 -0.309 0.000 1.255 197 I HN 1.158 nan 8.210 nan 0.000 0.422 198 G N 7.013 115.684 108.800 -0.215 0.000 2.667 198 G HA2 0.607 4.567 3.960 -0.001 0.000 0.294 198 G HA3 0.607 4.567 3.960 -0.001 0.000 0.294 198 G C -2.384 172.507 174.900 -0.014 0.000 1.467 198 G CA -0.646 44.446 45.100 -0.013 0.000 0.852 198 G HN 1.009 nan 8.290 nan 0.000 0.521 199 L N 1.257 122.459 121.223 -0.035 0.000 2.543 199 L HA 0.693 5.033 4.340 -0.001 0.000 0.265 199 L C 0.683 177.541 176.870 -0.020 0.000 0.945 199 L CA 0.650 55.462 54.840 -0.048 0.000 0.869 199 L CB 1.717 43.694 42.059 -0.137 0.000 1.294 199 L HN 2.302 nan 8.230 nan 0.000 0.405 200 G N 3.814 112.615 108.800 0.002 0.000 2.536 200 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.280 200 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.280 200 G C 0.346 175.246 174.900 0.001 0.000 1.152 200 G CA 0.671 45.774 45.100 0.005 0.000 0.970 200 G HN 0.801 nan 8.290 nan 0.000 0.549 201 D N 2.496 122.895 120.400 -0.002 0.000 2.269 201 D HA 0.167 4.806 4.640 -0.001 0.000 0.208 201 D C 0.961 177.263 176.300 0.002 0.000 0.963 201 D CA 1.520 55.518 54.000 -0.003 0.000 0.864 201 D CB 0.046 40.842 40.800 -0.005 0.000 0.936 201 D HN 0.656 nan 8.370 nan 0.000 0.505 202 E N -0.584 119.620 120.200 0.006 0.000 2.263 202 E HA 0.222 4.572 4.350 -0.001 0.000 0.268 202 E C -1.302 175.325 176.600 0.045 0.000 0.884 202 E CA -0.832 55.575 56.400 0.012 0.000 0.766 202 E CB 1.842 31.530 29.700 -0.019 0.000 1.196 202 E HN -0.037 nan 8.360 nan 0.000 0.416 203 Y N 1.971 122.217 120.300 -0.090 0.000 2.335 203 Y HA 0.545 5.095 4.550 -0.001 0.000 0.338 203 Y C -0.742 175.084 175.900 -0.123 0.000 0.977 203 Y CA -0.837 57.197 58.100 -0.110 0.000 1.114 203 Y CB 1.290 39.691 38.460 -0.098 0.000 1.182 203 Y HN 0.702 nan 8.280 nan 0.000 0.463 204 A N 5.740 128.251 122.820 -0.514 0.000 2.289 204 A HA 0.437 4.756 4.320 -0.001 0.000 0.298 204 A C -0.548 176.662 177.584 -0.623 0.000 1.208 204 A CA -0.656 51.108 52.037 -0.454 0.000 0.845 204 A CB 0.189 18.953 19.000 -0.393 0.000 1.125 204 A HN 0.845 nan 8.150 nan 0.000 0.517 205 E N 1.800 121.782 120.200 -0.363 0.000 2.227 205 E HA 0.505 4.855 4.350 -0.001 0.000 0.282 205 E C -0.990 175.394 176.600 -0.359 0.000 1.015 205 E CA -0.201 56.016 56.400 -0.306 0.000 0.823 205 E CB 1.343 30.973 29.700 -0.117 0.000 1.081 205 E HN 0.603 nan 8.360 nan 0.000 0.396 206 L N 2.273 123.244 121.223 -0.420 0.000 2.330 206 L HA 0.482 4.822 4.340 -0.001 0.000 0.271 206 L C 0.079 176.767 176.870 -0.302 0.000 1.013 206 L CA -0.833 53.678 54.840 -0.549 0.000 0.816 206 L CB 1.479 42.986 42.059 -0.920 0.000 1.287 206 L HN 0.390 nan 8.230 nan 0.000 0.435 207 E N 0.720 120.786 120.200 -0.224 0.000 2.222 207 E HA 0.289 4.638 4.350 -0.001 0.000 0.267 207 E C -0.623 176.081 176.600 0.172 0.000 0.884 207 E CA -0.555 55.835 56.400 -0.016 0.000 0.764 207 E CB 1.952 31.645 29.700 -0.012 0.000 1.169 207 E HN 0.627 nan 8.360 nan 0.000 0.413 208 S N 1.480 117.267 115.700 0.145 0.000 3.550 208 S HA -0.196 4.274 4.470 -0.001 0.000 0.372 208 S C -0.557 174.164 174.600 0.202 0.000 0.966 208 S CA 0.840 59.129 58.200 0.147 0.000 1.229 208 S CB -1.291 61.964 63.200 0.091 0.000 0.917 208 S HN 0.436 nan 8.310 nan 0.000 0.496 209 H N -0.365 118.729 119.070 0.041 0.000 2.524 209 H HA 0.720 5.276 4.556 -0.001 0.000 0.353 209 H C 0.645 176.071 175.328 0.162 0.000 1.136 209 H CA 0.504 56.606 56.048 0.089 0.000 1.193 209 H CB 1.636 31.413 29.762 0.025 0.000 1.558 209 H HN 0.383 nan 8.280 nan 0.000 0.515 213 A N 3.610 126.218 122.820 -0.353 0.000 2.343 213 A HA 0.576 4.896 4.320 -0.001 0.000 0.305 213 A C 0.245 177.670 177.584 -0.265 0.000 1.308 213 A CA -0.329 51.530 52.037 -0.296 0.000 0.949 213 A CB -0.346 18.346 19.000 -0.513 0.000 1.148 213 A HN 0.830 nan 8.150 nan 0.000 0.545 214 I N 3.283 123.741 120.570 -0.186 0.000 2.453 214 I HA 0.045 4.214 4.170 -0.001 0.000 0.300 214 I C -0.019 176.076 176.117 -0.038 0.000 1.159 214 I CA 0.383 61.578 61.300 -0.175 0.000 1.379 214 I CB -0.667 37.227 38.000 -0.177 0.000 1.460 214 I HN 0.495 nan 8.210 nan 0.000 0.601 215 D N 4.816 125.147 120.400 -0.116 0.000 2.303 215 D HA 0.194 4.834 4.640 -0.001 0.000 0.236 215 D C 1.191 177.394 176.300 -0.161 0.000 1.068 215 D CA -0.253 53.685 54.000 -0.102 0.000 0.830 215 D CB 1.578 42.323 40.800 -0.092 0.000 1.109 215 D HN 0.551 nan 8.370 nan 0.000 0.496 216 T N -0.255 114.141 114.554 -0.262 0.000 3.081 216 T HA 0.166 4.516 4.350 -0.001 0.000 0.250 216 T C 1.477 176.051 174.700 -0.210 0.000 1.100 216 T CA 0.157 62.033 62.100 -0.373 0.000 1.038 216 T CB 0.315 68.692 68.868 -0.818 0.000 0.962 216 T HN 0.302 nan 8.240 nan 0.000 0.516 217 G N 1.040 109.763 108.800 -0.128 0.000 3.189 217 G HA2 0.325 4.285 3.960 -0.001 0.000 0.225 217 G HA3 0.325 4.285 3.960 -0.001 0.000 0.225 217 G C 0.085 174.974 174.900 -0.018 0.000 1.159 217 G CA -0.255 44.805 45.100 -0.067 0.000 0.763 217 G HN 0.506 nan 8.290 nan 0.000 0.549 218 T N 0.114 114.663 114.554 -0.009 0.000 2.807 218 T HA 0.364 4.714 4.350 -0.001 0.000 0.279 218 T C 1.239 175.967 174.700 0.047 0.000 0.993 218 T CA -0.337 61.780 62.100 0.028 0.000 0.970 218 T CB 1.893 70.774 68.868 0.022 0.000 0.950 218 T HN 0.070 nan 8.240 nan 0.000 0.441 219 S N 2.365 118.114 115.700 0.082 0.000 2.436 219 S HA 0.049 4.519 4.470 -0.001 0.000 0.228 219 S C 0.895 175.550 174.600 0.093 0.000 1.014 219 S CA 0.331 58.596 58.200 0.107 0.000 0.950 219 S CB -0.139 63.136 63.200 0.124 0.000 0.784 219 S HN 0.358 nan 8.310 nan 0.000 0.504 220 L N 0.487 121.758 121.223 0.080 0.000 2.783 220 L HA 0.625 4.965 4.340 -0.001 0.000 0.205 220 L C 0.028 176.944 176.870 0.077 0.000 1.985 220 L CA -0.988 53.904 54.840 0.087 0.000 2.546 220 L CB -0.581 41.528 42.059 0.083 0.000 2.829 220 L HN 0.181 nan 8.230 nan 0.000 0.614 221 I N -0.103 120.517 120.570 0.083 0.000 2.500 221 I HA 0.268 4.438 4.170 -0.001 0.000 0.286 221 I C -0.582 175.576 176.117 0.068 0.000 1.063 221 I CA -0.413 60.933 61.300 0.076 0.000 1.062 221 I CB 1.935 40.019 38.000 0.141 0.000 1.223 221 I HN 0.522 nan 8.210 nan 0.000 0.435 222 T N 5.584 120.173 114.554 0.059 0.000 2.794 222 T HA 0.809 5.159 4.350 -0.001 0.000 0.280 222 T C -0.672 174.087 174.700 0.099 0.000 0.987 222 T CA -0.539 61.607 62.100 0.076 0.000 0.993 222 T CB 1.151 70.080 68.868 0.102 0.000 0.939 222 T HN 0.370 nan 8.240 nan 0.000 0.449 223 L N 3.546 124.825 121.223 0.092 0.000 2.341 223 L HA 0.584 4.923 4.340 -0.001 0.000 0.267 223 L C -2.472 174.469 176.870 0.118 0.000 1.009 223 L CA -3.002 51.921 54.840 0.138 0.000 0.819 223 L CB 1.917 44.070 42.059 0.157 0.000 1.323 223 L HN 0.379 nan 8.230 nan 0.000 0.425 224 P HA -0.073 nan 4.420 nan 0.000 0.263 224 P C 0.662 177.998 177.300 0.059 0.000 1.175 224 P CA 0.290 63.457 63.100 0.111 0.000 0.761 224 P CB 0.747 32.537 31.700 0.151 0.000 0.794 225 S N 2.910 118.627 115.700 0.028 0.000 2.381 225 S HA -0.235 4.235 4.470 -0.001 0.000 0.230 225 S C 2.149 176.753 174.600 0.007 0.000 1.052 225 S CA 1.865 60.072 58.200 0.011 0.000 1.068 225 S CB -1.766 61.440 63.200 0.011 0.000 0.918 225 S HN 0.552 nan 8.310 nan 0.000 0.448 226 G N 1.035 109.844 108.800 0.015 0.000 2.443 226 G HA2 0.087 4.046 3.960 -0.001 0.000 0.219 226 G HA3 0.087 4.046 3.960 -0.001 0.000 0.219 226 G C 1.440 176.329 174.900 -0.018 0.000 1.131 226 G CA 0.763 45.864 45.100 0.002 0.000 0.775 226 G HN 0.552 nan 8.290 nan 0.000 0.547 227 L N 0.226 121.441 121.223 -0.013 0.000 2.418 227 L HA 0.211 4.551 4.340 -0.001 0.000 0.218 227 L C 3.081 179.912 176.870 -0.065 0.000 1.125 227 L CA 0.554 55.367 54.840 -0.044 0.000 0.835 227 L CB -0.003 42.044 42.059 -0.021 0.000 0.953 227 L HN 0.270 nan 8.230 nan 0.000 0.454 228 A N -0.145 122.640 122.820 -0.059 0.000 1.935 228 A HA -0.106 4.214 4.320 -0.001 0.000 0.214 228 A C 2.133 179.609 177.584 -0.180 0.000 1.178 228 A CA 0.852 52.816 52.037 -0.120 0.000 0.640 228 A CB -0.130 18.802 19.000 -0.113 0.000 0.825 228 A HN 0.334 nan 8.150 nan 0.000 0.447 229 E N -0.754 119.383 120.200 -0.105 0.000 2.107 229 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 229 E C 2.003 178.577 176.600 -0.045 0.000 0.982 229 E CA 1.193 57.562 56.400 -0.052 0.000 0.809 229 E CB -0.201 29.507 29.700 0.014 0.000 0.756 229 E HN 0.732 nan 8.360 nan 0.000 0.459 230 M N 0.520 120.085 119.600 -0.058 0.000 2.059 230 M HA -0.194 4.286 4.480 -0.001 0.000 0.259 230 M C 2.051 178.302 176.300 -0.080 0.000 1.072 230 M CA 1.667 56.930 55.300 -0.061 0.000 1.117 230 M CB -0.098 32.459 32.600 -0.072 0.000 1.320 230 M HN 0.052 nan 8.290 nan 0.000 0.408 231 I N 1.247 121.746 120.570 -0.118 0.000 2.118 231 I HA -0.368 3.801 4.170 -0.001 0.000 0.241 231 I C 1.953 177.993 176.117 -0.128 0.000 1.070 231 I CA 2.158 63.367 61.300 -0.152 0.000 1.327 231 I CB -0.723 37.154 38.000 -0.205 0.000 1.034 231 I HN 0.472 nan 8.210 nan 0.000 0.405 232 N N 0.051 118.669 118.700 -0.137 0.000 2.166 232 N HA -0.171 4.568 4.740 -0.001 0.000 0.186 232 N C 1.900 177.415 175.510 0.008 0.000 1.019 232 N CA 1.067 54.067 53.050 -0.084 0.000 0.856 232 N CB -0.205 38.155 38.487 -0.213 0.000 0.993 232 N HN 0.391 nan 8.380 nan 0.000 0.426 233 A N 1.490 124.313 122.820 0.005 0.000 1.898 233 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 233 A C 1.870 179.458 177.584 0.007 0.000 1.181 233 A CA 1.285 53.337 52.037 0.025 0.000 0.620 233 A CB -0.376 18.635 19.000 0.019 0.000 0.819 233 A HN 0.294 nan 8.150 nan 0.000 0.442 234 E N -0.248 119.941 120.200 -0.018 0.000 2.268 234 E HA -0.101 4.248 4.350 -0.001 0.000 0.195 234 E C 1.591 178.190 176.600 -0.002 0.000 0.995 234 E CA 1.176 57.566 56.400 -0.017 0.000 0.836 234 E CB -0.305 29.372 29.700 -0.038 0.000 0.763 234 E HN 0.937 nan 8.360 nan 0.000 0.491 235 I N -4.086 116.487 120.570 0.005 0.000 3.956 235 I HA 0.395 4.564 4.170 -0.001 0.000 0.333 235 I C 1.196 177.342 176.117 0.048 0.000 1.302 235 I CA 0.377 61.703 61.300 0.043 0.000 1.122 235 I CB 0.496 38.550 38.000 0.090 0.000 1.013 235 I HN 0.074 nan 8.210 nan 0.000 0.405 236 G N 1.619 110.443 108.800 0.040 0.000 2.176 236 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.253 236 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.253 236 G C 0.430 175.361 174.900 0.053 0.000 0.979 236 G CA -0.040 45.082 45.100 0.038 0.000 0.641 236 G HN 0.917 nan 8.290 nan 0.000 0.530 237 A N -0.051 122.822 122.820 0.087 0.000 2.409 237 A HA 0.672 4.992 4.320 -0.001 0.000 0.262 237 A C 0.300 177.992 177.584 0.180 0.000 1.113 237 A CA 0.412 52.530 52.037 0.136 0.000 0.790 237 A CB 0.565 19.680 19.000 0.193 0.000 1.046 237 A HN 0.188 nan 8.150 nan 0.000 0.496 238 K N 1.367 121.809 120.400 0.070 0.000 2.207 238 K HA 0.318 4.638 4.320 -0.001 0.000 0.255 238 K C -0.243 176.229 176.600 -0.212 0.000 0.941 238 K CA -0.749 55.528 56.287 -0.016 0.000 0.825 238 K CB 1.554 34.033 32.500 -0.035 0.000 1.119 238 K HN 0.631 nan 8.250 nan 0.000 0.430 239 K N 1.806 121.939 120.400 -0.445 0.000 2.062 239 K HA 0.092 4.411 4.320 -0.001 0.000 0.251 239 K C 0.431 176.857 176.600 -0.290 0.000 1.113 239 K CA -0.019 55.870 56.287 -0.663 0.000 1.096 239 K CB -0.420 31.688 32.500 -0.654 0.000 1.099 239 K HN 0.774 nan 8.250 nan 0.000 0.350 240 G N 2.882 111.546 108.800 -0.227 0.000 2.529 240 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.277 240 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.277 240 G C 0.990 175.878 174.900 -0.019 0.000 1.383 240 G CA -0.022 44.989 45.100 -0.149 0.000 1.050 240 G HN 0.967 nan 8.290 nan 0.000 0.526 241 W N -1.787 119.482 121.300 -0.052 0.000 2.231 241 W HA -0.226 4.434 4.660 -0.001 0.000 0.323 241 W C 0.788 177.282 176.519 -0.040 0.000 1.306 241 W CA 1.479 58.801 57.345 -0.039 0.000 1.323 241 W CB -0.995 28.450 29.460 -0.026 0.000 1.120 241 W HN 0.320 nan 8.180 nan 0.000 0.503 242 T N 0.063 114.745 114.554 0.214 0.000 3.252 242 T HA 0.399 4.749 4.350 -0.001 0.000 0.286 242 T C 1.245 175.973 174.700 0.045 0.000 1.013 242 T CA 0.505 62.687 62.100 0.137 0.000 0.914 242 T CB 0.010 68.976 68.868 0.162 0.000 1.131 242 T HN 0.551 nan 8.240 nan 0.000 0.529 243 G N 1.505 110.297 108.800 -0.014 0.000 2.199 243 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.254 243 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.254 243 G C 0.059 174.929 174.900 -0.050 0.000 0.982 243 G CA -0.016 45.057 45.100 -0.046 0.000 0.632 243 G HN 0.514 nan 8.290 nan 0.000 0.529 244 Q N -0.429 119.349 119.800 -0.037 0.000 2.227 244 Q HA 0.674 5.014 4.340 -0.001 0.000 0.245 244 Q C -0.735 175.246 176.000 -0.031 0.000 0.926 244 Q CA -0.676 55.142 55.803 0.025 0.000 0.895 244 Q CB 0.466 29.214 28.738 0.016 0.000 1.230 244 Q HN 0.283 nan 8.270 nan 0.000 0.450 245 Y N 1.126 121.419 120.300 -0.012 0.000 2.383 245 Y HA 0.311 4.861 4.550 -0.001 0.000 0.344 245 Y C 0.127 176.003 175.900 -0.040 0.000 0.986 245 Y CA -0.323 57.766 58.100 -0.019 0.000 1.175 245 Y CB 1.034 39.494 38.460 -0.001 0.000 1.152 245 Y HN 0.505 nan 8.280 nan 0.000 0.511 246 T N 3.414 117.971 114.554 0.004 0.000 2.855 246 T HA 0.839 5.188 4.350 -0.001 0.000 0.281 246 T C -0.572 174.108 174.700 -0.033 0.000 1.007 246 T CA -0.856 61.212 62.100 -0.053 0.000 1.009 246 T CB 1.162 69.921 68.868 -0.182 0.000 0.983 246 T HN 0.539 nan 8.240 nan 0.000 0.455 247 L N -0.802 120.401 121.223 -0.034 0.000 2.303 247 L HA 0.867 5.207 4.340 -0.001 0.000 0.256 247 L C -0.977 175.863 176.870 -0.050 0.000 1.034 247 L CA -1.316 53.508 54.840 -0.027 0.000 0.832 247 L CB 1.436 43.497 42.059 0.003 0.000 1.403 247 L HN 0.512 nan 8.230 nan 0.000 0.419 248 D N -0.209 120.167 120.400 -0.040 0.000 2.316 248 D HA 0.245 4.885 4.640 -0.001 0.000 0.245 248 D C 0.802 177.076 176.300 -0.044 0.000 1.171 248 D CA -0.354 53.621 54.000 -0.042 0.000 0.856 248 D CB 1.522 42.304 40.800 -0.029 0.000 1.090 248 D HN 0.696 nan 8.370 nan 0.000 0.476 249 c N 3.285 121.858 118.600 -0.046 0.000 2.396 249 c HA -0.183 4.387 4.570 -0.001 0.000 0.279 249 c C 1.940 176.009 174.090 -0.035 0.000 1.229 249 c CA 0.837 57.138 56.329 -0.047 0.000 1.801 249 c CB -1.372 41.124 42.510 -0.024 0.000 2.050 249 c HN 0.732 nan 8.230 nan 0.000 0.491 250 N N 0.067 118.756 118.700 -0.018 0.000 2.521 250 N HA -0.072 4.668 4.740 -0.001 0.000 0.188 250 N C 1.386 176.890 175.510 -0.010 0.000 1.146 250 N CA 1.210 54.258 53.050 -0.003 0.000 0.893 250 N CB -0.047 38.443 38.487 0.004 0.000 0.975 250 N HN 0.752 nan 8.380 nan 0.000 0.451 251 T N -2.440 112.096 114.554 -0.029 0.000 3.086 251 T HA 0.191 4.540 4.350 -0.001 0.000 0.250 251 T C 1.571 176.237 174.700 -0.057 0.000 1.074 251 T CA -0.186 61.898 62.100 -0.027 0.000 0.988 251 T CB 0.195 69.051 68.868 -0.019 0.000 0.988 251 T HN 0.044 nan 8.240 nan 0.000 0.530 252 R N 1.342 121.770 120.500 -0.120 0.000 2.115 252 R HA 0.017 4.357 4.340 -0.001 0.000 0.230 252 R C 1.369 177.589 176.300 -0.133 0.000 1.111 252 R CA 1.305 57.250 56.100 -0.259 0.000 0.976 252 R CB -0.196 29.732 30.300 -0.619 0.000 0.870 252 R HN 0.341 nan 8.270 nan 0.000 0.445 253 D N 0.061 120.464 120.400 0.004 0.000 2.378 253 D HA -0.040 4.600 4.640 -0.001 0.000 0.227 253 D C 0.296 176.625 176.300 0.050 0.000 1.012 253 D CA 0.846 54.900 54.000 0.090 0.000 0.905 253 D CB -0.026 40.843 40.800 0.114 0.000 0.895 253 D HN 0.370 nan 8.370 nan 0.000 0.532 254 N N -0.641 118.071 118.700 0.019 0.000 2.170 254 N HA 0.147 4.887 4.740 -0.001 0.000 0.222 254 N C -0.174 175.353 175.510 0.028 0.000 1.218 254 N CA -0.151 52.913 53.050 0.024 0.000 0.889 254 N CB 1.284 39.782 38.487 0.018 0.000 1.083 254 N HN -0.044 nan 8.380 nan 0.000 0.520 255 L N 1.652 122.889 121.223 0.023 0.000 2.360 255 L HA 0.556 4.896 4.340 -0.001 0.000 0.271 255 L C -2.024 174.907 176.870 0.101 0.000 1.057 255 L CA -1.859 53.023 54.840 0.069 0.000 0.803 255 L CB 0.390 42.510 42.059 0.101 0.000 1.207 255 L HN -0.124 nan 8.230 nan 0.000 0.445 256 P HA 0.220 nan 4.420 nan 0.000 0.278 256 P C -1.273 176.155 177.300 0.212 0.000 1.266 256 P CA -0.631 62.543 63.100 0.123 0.000 0.807 256 P CB 0.632 32.377 31.700 0.076 0.000 1.094 257 D N -0.004 120.504 120.400 0.180 0.000 2.382 257 D HA 0.187 4.826 4.640 -0.001 0.000 0.245 257 D C -0.237 176.175 176.300 0.187 0.000 1.120 257 D CA 0.098 54.238 54.000 0.234 0.000 0.890 257 D CB 0.118 41.016 40.800 0.163 0.000 1.201 257 D HN 0.102 nan 8.370 nan 0.000 0.433 258 L N 3.236 124.604 121.223 0.242 0.000 2.305 258 L HA 0.378 4.718 4.340 -0.001 0.000 0.281 258 L C -0.631 176.305 176.870 0.109 0.000 1.085 258 L CA -0.023 54.834 54.840 0.029 0.000 0.813 258 L CB 0.512 42.523 42.059 -0.080 0.000 1.157 258 L HN 0.314 nan 8.230 nan 0.000 0.436 259 I N 5.835 126.392 120.570 -0.021 0.000 2.411 259 I HA 0.249 4.418 4.170 -0.001 0.000 0.284 259 I C -1.002 175.129 176.117 0.023 0.000 1.012 259 I CA -0.451 60.907 61.300 0.098 0.000 1.119 259 I CB 0.937 38.995 38.000 0.097 0.000 1.261 259 I HN 0.375 nan 8.210 nan 0.000 0.448 260 F N 4.057 124.023 119.950 0.026 0.000 2.399 260 F HA 0.318 4.845 4.527 -0.001 0.000 0.334 260 F C 0.632 176.315 175.800 -0.195 0.000 1.097 260 F CA -0.735 57.171 58.000 -0.157 0.000 1.076 260 F CB 0.930 39.571 39.000 -0.597 0.000 1.162 260 F HN 0.410 nan 8.300 nan 0.000 0.495 261 N N 2.190 120.931 118.700 0.069 0.000 2.476 261 N HA 0.448 5.188 4.740 -0.001 0.000 0.257 261 N C -1.894 173.758 175.510 0.237 0.000 0.970 261 N CA -0.380 52.745 53.050 0.126 0.000 0.938 261 N CB 0.503 39.104 38.487 0.190 0.000 1.144 261 N HN 0.263 nan 8.380 nan 0.000 0.500 262 F N 2.752 122.987 119.950 0.475 0.000 2.427 262 F HA 0.359 4.886 4.527 -0.001 0.000 0.348 262 F C 0.958 176.981 175.800 0.371 0.000 1.125 262 F CA -1.231 56.993 58.000 0.374 0.000 0.989 262 F CB 0.990 40.126 39.000 0.227 0.000 1.165 262 F HN 0.579 nan 8.300 nan 0.000 0.442 263 N N 2.099 121.076 118.700 0.461 0.000 2.708 263 N HA -0.211 4.528 4.740 -0.001 0.000 0.249 263 N C 1.008 176.721 175.510 0.339 0.000 1.097 263 N CA 1.427 54.690 53.050 0.355 0.000 0.710 263 N CB -0.794 37.904 38.487 0.352 0.000 1.032 263 N HN 1.178 nan 8.380 nan 0.000 0.551 264 G N -3.452 105.487 108.800 0.231 0.000 2.194 264 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.236 264 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.236 264 G C -0.212 174.562 174.900 -0.211 0.000 0.987 264 G CA 0.295 45.385 45.100 -0.016 0.000 0.635 264 G HN 0.421 nan 8.290 nan 0.000 0.520 265 Y N 0.790 121.166 120.300 0.126 0.000 2.457 265 Y HA 0.707 5.256 4.550 -0.001 0.000 0.333 265 Y C 0.346 176.130 175.900 -0.195 0.000 1.119 265 Y CA -1.251 56.825 58.100 -0.040 0.000 1.143 265 Y CB 1.246 39.702 38.460 -0.007 0.000 1.230 265 Y HN 0.025 nan 8.280 nan 0.000 0.469 266 N N 1.452 119.969 118.700 -0.305 0.000 2.405 266 N HA 0.454 5.194 4.740 -0.001 0.000 0.299 266 N C -1.730 173.281 175.510 -0.832 0.000 1.075 266 N CA -0.583 52.270 53.050 -0.328 0.000 0.884 266 N CB 0.960 39.358 38.487 -0.149 0.000 1.194 266 N HN 0.369 nan 8.380 nan 0.000 0.491 267 F N -0.030 119.957 119.950 0.061 0.000 2.539 267 F HA 0.350 4.876 4.527 -0.001 0.000 0.328 267 F C 0.287 176.223 175.800 0.228 0.000 1.148 267 F CA -0.651 57.361 58.000 0.021 0.000 0.940 267 F CB 1.623 40.525 39.000 -0.164 0.000 1.194 267 F HN 0.081 nan 8.300 nan 0.000 0.438 268 T N 4.968 119.761 114.554 0.398 0.000 2.824 268 T HA 0.785 5.135 4.350 -0.001 0.000 0.280 268 T C -0.398 174.561 174.700 0.431 0.000 0.995 268 T CA -0.499 61.829 62.100 0.379 0.000 1.009 268 T CB 1.320 70.332 68.868 0.240 0.000 0.955 268 T HN 0.534 nan 8.240 nan 0.000 0.452 269 I N -0.727 120.099 120.570 0.427 0.000 2.647 269 I HA 0.908 5.077 4.170 -0.001 0.000 0.295 269 I C 0.226 176.564 176.117 0.369 0.000 1.078 269 I CA -0.994 60.539 61.300 0.388 0.000 1.048 269 I CB 1.892 40.150 38.000 0.429 0.000 1.239 269 I HN 0.673 nan 8.210 nan 0.000 0.421 270 G N 3.426 112.369 108.800 0.239 0.000 2.537 270 G HA2 0.567 4.527 3.960 -0.001 0.000 0.297 270 G HA3 0.567 4.527 3.960 -0.001 0.000 0.297 270 G C -2.021 172.775 174.900 -0.173 0.000 1.310 270 G CA -1.465 43.723 45.100 0.147 0.000 1.027 270 G HN 0.539 nan 8.290 nan 0.000 0.505 271 P HA -0.037 nan 4.420 nan 0.000 0.226 271 P C 0.552 177.393 177.300 -0.765 0.000 1.153 271 P CA 0.958 63.385 63.100 -1.122 0.000 0.777 271 P CB 0.124 31.430 31.700 -0.657 0.000 0.794 272 Y N 0.072 120.205 120.300 -0.279 0.000 2.546 272 Y HA -0.011 4.539 4.550 -0.001 0.000 0.287 272 Y C 2.027 177.864 175.900 -0.105 0.000 1.158 272 Y CA 0.800 58.806 58.100 -0.156 0.000 1.307 272 Y CB -0.294 38.112 38.460 -0.090 0.000 1.036 272 Y HN -0.036 nan 8.280 nan 0.000 0.532 273 D N -1.313 119.089 120.400 0.003 0.000 2.369 273 D HA -0.102 4.538 4.640 -0.001 0.000 0.231 273 D C 1.607 177.977 176.300 0.116 0.000 0.967 273 D CA 0.912 54.956 54.000 0.074 0.000 0.905 273 D CB -0.542 40.335 40.800 0.129 0.000 1.044 273 D HN 0.485 nan 8.370 nan 0.000 0.487 274 Y N 1.770 122.137 120.300 0.112 0.000 2.583 274 Y HA 0.187 4.737 4.550 -0.001 0.000 0.293 274 Y C 0.813 176.745 175.900 0.053 0.000 1.157 274 Y CA -0.045 58.119 58.100 0.107 0.000 1.315 274 Y CB -0.689 37.846 38.460 0.126 0.000 1.021 274 Y HN -0.211 nan 8.280 nan 0.000 0.536 275 T N -1.410 113.111 114.554 -0.054 0.000 2.924 275 T HA 0.663 5.012 4.350 -0.001 0.000 0.291 275 T C -1.193 173.499 174.700 -0.013 0.000 1.045 275 T CA -0.818 61.262 62.100 -0.033 0.000 1.015 275 T CB 2.179 70.952 68.868 -0.159 0.000 1.103 275 T HN 0.140 nan 8.240 nan 0.000 0.496 276 L N 0.902 122.128 121.223 0.005 0.000 2.401 276 L HA 0.538 4.878 4.340 -0.001 0.000 0.266 276 L C -0.266 176.603 176.870 -0.001 0.000 0.991 276 L CA -0.517 54.331 54.840 0.013 0.000 0.818 276 L CB 2.284 44.361 42.059 0.030 0.000 1.321 276 L HN 0.829 nan 8.230 nan 0.000 0.413 277 E N 1.861 122.065 120.200 0.006 0.000 2.115 277 E HA 0.408 4.757 4.350 -0.001 0.000 0.282 277 E C -1.410 175.188 176.600 -0.004 0.000 0.987 277 E CA -0.318 56.082 56.400 0.000 0.000 0.797 277 E CB 1.598 31.308 29.700 0.016 0.000 1.086 277 E HN 0.279 nan 8.360 nan 0.000 0.397 278 V N 4.025 123.933 119.914 -0.010 0.000 2.289 278 V HA 0.052 4.172 4.120 -0.001 0.000 0.272 278 V C -0.448 175.646 176.094 0.000 0.000 1.026 278 V CA -0.181 62.114 62.300 -0.007 0.000 0.807 278 V CB 1.039 32.858 31.823 -0.007 0.000 1.044 278 V HN 0.869 nan 8.190 nan 0.000 0.443 279 S N 4.454 120.158 115.700 0.007 0.000 3.608 279 S HA -0.177 4.293 4.470 -0.001 0.000 0.382 279 S C 1.361 175.973 174.600 0.020 0.000 0.945 279 S CA 1.331 59.543 58.200 0.020 0.000 1.256 279 S CB -1.252 61.970 63.200 0.036 0.000 0.913 279 S HN 2.087 nan 8.310 nan 0.000 0.518 280 G N -0.573 108.234 108.800 0.010 0.000 2.176 280 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.253 280 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.253 280 G C -0.032 174.859 174.900 -0.016 0.000 0.979 280 G CA 0.371 45.474 45.100 0.006 0.000 0.641 280 G HN 1.845 nan 8.290 nan 0.000 0.530 281 S N -1.200 114.480 115.700 -0.034 0.000 2.526 281 S HA 0.689 5.158 4.470 -0.001 0.000 0.293 281 S C -0.295 174.268 174.600 -0.062 0.000 1.092 281 S CA -0.566 57.589 58.200 -0.075 0.000 0.980 281 S CB 2.405 65.520 63.200 -0.142 0.000 1.048 281 S HN 0.725 nan 8.310 nan 0.000 0.483 282 c N 2.855 121.414 118.600 -0.068 0.000 2.295 282 c HA 0.729 5.298 4.570 -0.001 0.000 0.331 282 c C 0.388 174.451 174.090 -0.044 0.000 1.280 282 c CA -0.807 55.490 56.329 -0.052 0.000 1.746 282 c CB -1.114 41.360 42.510 -0.060 0.000 2.328 282 c HN 0.887 nan 8.230 nan 0.000 0.521 283 I N 0.726 121.285 120.570 -0.017 0.000 2.569 283 I HA 0.618 4.788 4.170 -0.001 0.000 0.296 283 I C 0.063 176.211 176.117 0.052 0.000 1.028 283 I CA -0.115 61.195 61.300 0.017 0.000 1.082 283 I CB 1.516 39.528 38.000 0.019 0.000 1.264 283 I HN 0.472 nan 8.210 nan 0.000 0.429 284 S N 3.321 119.077 115.700 0.094 0.000 2.572 284 S HA 0.506 4.975 4.470 -0.001 0.000 0.279 284 S C 1.071 175.734 174.600 0.104 0.000 1.341 284 S CA 0.117 58.385 58.200 0.115 0.000 1.043 284 S CB 1.134 64.393 63.200 0.097 0.000 0.887 284 S HN 0.894 nan 8.310 nan 0.000 0.516 285 A N 4.619 127.517 122.820 0.131 0.000 2.275 285 A HA 0.298 4.618 4.320 -0.001 0.000 0.212 285 A C 0.474 178.114 177.584 0.093 0.000 1.201 285 A CA -0.042 52.068 52.037 0.121 0.000 0.843 285 A CB -0.093 19.002 19.000 0.158 0.000 0.873 285 A HN 0.698 nan 8.150 nan 0.000 0.492 286 I N 1.810 122.408 120.570 0.047 0.000 2.322 286 I HA 0.252 4.421 4.170 -0.001 0.000 0.292 286 I C -0.282 175.772 176.117 -0.103 0.000 1.060 286 I CA 0.579 61.865 61.300 -0.023 0.000 1.309 286 I CB -0.127 37.822 38.000 -0.085 0.000 1.415 286 I HN -0.100 nan 8.210 nan 0.000 0.492 287 T N 8.514 123.042 114.554 -0.043 0.000 2.841 287 T HA 0.456 4.805 4.350 -0.001 0.000 0.283 287 T C -2.536 172.148 174.700 -0.027 0.000 1.000 287 T CA -1.287 60.792 62.100 -0.034 0.000 0.977 287 T CB 2.475 71.363 68.868 0.034 0.000 0.979 287 T HN 0.379 nan 8.240 nan 0.000 0.446 288 P HA 0.547 nan 4.420 nan 0.000 0.285 288 P C -1.114 176.178 177.300 -0.014 0.000 1.259 288 P CA -0.748 62.344 63.100 -0.013 0.000 0.794 288 P CB 0.967 32.668 31.700 0.002 0.000 0.940 289 M N 2.825 122.405 119.600 -0.033 0.000 2.255 289 M HA 0.345 4.825 4.480 -0.001 0.000 0.275 289 M C -2.062 174.115 176.300 -0.206 0.000 1.050 289 M CA -0.090 55.126 55.300 -0.140 0.000 0.978 289 M CB 1.741 34.253 32.600 -0.148 0.000 1.761 289 M HN 0.067 nan 8.290 nan 0.000 0.479 290 D N 4.652 124.899 120.400 -0.255 0.000 2.303 290 D HA 0.371 5.011 4.640 -0.001 0.000 0.236 290 D C -1.271 174.821 176.300 -0.347 0.000 1.068 290 D CA 0.218 54.102 54.000 -0.193 0.000 0.830 290 D CB 1.026 41.777 40.800 -0.081 0.000 1.109 290 D HN 0.471 nan 8.370 nan 0.000 0.496 291 F N 3.681 123.629 119.950 -0.002 0.000 2.405 291 F HA 0.244 4.771 4.527 -0.001 0.000 0.355 291 F C -1.340 174.459 175.800 -0.002 0.000 1.121 291 F CA -1.814 56.188 58.000 0.003 0.000 1.112 291 F CB 1.006 40.006 39.000 -0.000 0.000 1.126 291 F HN 0.054 nan 8.300 nan 0.000 0.481 292 P HA -0.024 nan 4.420 nan 0.000 0.267 292 P C -0.550 176.803 177.300 0.088 0.000 1.200 292 P CA -0.042 63.105 63.100 0.079 0.000 0.772 292 P CB 0.841 32.579 31.700 0.063 0.000 0.855 293 E N 2.535 122.765 120.200 0.051 0.000 2.390 293 E HA 0.062 4.411 4.350 -0.001 0.000 0.261 293 E C -1.012 175.608 176.600 0.033 0.000 1.076 293 E CA -1.255 55.167 56.400 0.037 0.000 0.905 293 E CB 0.237 29.949 29.700 0.020 0.000 0.984 293 E HN 0.454 nan 8.360 nan 0.000 0.427 294 P HA -0.021 nan 4.420 nan 0.000 0.245 294 P C 0.706 178.015 177.300 0.015 0.000 1.212 294 P CA 0.414 63.522 63.100 0.013 0.000 0.774 294 P CB 0.364 32.066 31.700 0.003 0.000 0.999 295 V N 0.370 120.307 119.914 0.040 0.000 2.278 295 V HA 0.069 4.188 4.120 -0.001 0.000 0.238 295 V C 1.860 177.971 176.094 0.030 0.000 1.039 295 V CA 1.522 63.847 62.300 0.042 0.000 1.017 295 V CB -1.577 30.305 31.823 0.098 0.000 0.657 295 V HN 0.185 nan 8.190 nan 0.000 0.462 296 G N 1.828 110.688 108.800 0.100 0.000 2.732 296 G HA2 0.231 4.191 3.960 -0.001 0.000 0.244 296 G HA3 0.231 4.191 3.960 -0.001 0.000 0.244 296 G C -2.456 172.425 174.900 -0.031 0.000 1.226 296 G CA -0.404 44.746 45.100 0.083 0.000 0.860 296 G HN 0.350 nan 8.290 nan 0.000 0.583 297 P HA 0.308 nan 4.420 nan 0.000 0.276 297 P C -0.807 176.383 177.300 -0.183 0.000 1.235 297 P CA -0.141 62.820 63.100 -0.232 0.000 0.772 297 P CB 1.501 32.756 31.700 -0.742 0.000 0.871 298 L N 2.770 124.002 121.223 0.016 0.000 2.482 298 L HA 0.740 5.080 4.340 -0.001 0.000 0.263 298 L C -1.153 175.775 176.870 0.097 0.000 0.957 298 L CA -0.723 54.117 54.840 -0.001 0.000 0.836 298 L CB 2.009 43.933 42.059 -0.224 0.000 1.324 298 L HN 0.438 nan 8.230 nan 0.000 0.406 299 A N 4.915 127.773 122.820 0.064 0.000 2.269 299 A HA 0.863 5.182 4.320 -0.001 0.000 0.319 299 A C -0.715 176.783 177.584 -0.144 0.000 1.110 299 A CA -0.515 51.533 52.037 0.020 0.000 0.847 299 A CB 0.754 19.667 19.000 -0.145 0.000 1.161 299 A HN 0.685 nan 8.150 nan 0.000 0.497 300 I N 1.195 121.704 120.570 -0.101 0.000 2.448 300 I HA 0.221 4.390 4.170 -0.001 0.000 0.281 300 I C -0.934 175.088 176.117 -0.157 0.000 1.027 300 I CA -0.531 60.672 61.300 -0.162 0.000 1.111 300 I CB 2.001 39.945 38.000 -0.093 0.000 1.236 300 I HN 0.264 nan 8.210 nan 0.000 0.452 301 V N 6.377 126.132 119.914 -0.264 0.000 2.338 301 V HA 0.357 4.477 4.120 -0.001 0.000 0.255 301 V C 0.988 176.982 176.094 -0.166 0.000 1.082 301 V CA -0.197 61.922 62.300 -0.303 0.000 0.951 301 V CB 0.118 31.567 31.823 -0.623 0.000 1.102 301 V HN 0.874 nan 8.190 nan 0.000 0.489 302 G N 2.458 111.221 108.800 -0.062 0.000 2.574 302 G HA2 0.235 4.194 3.960 -0.001 0.000 0.248 302 G HA3 0.235 4.194 3.960 -0.001 0.000 0.248 302 G C 0.523 175.429 174.900 0.010 0.000 1.422 302 G CA -0.235 44.848 45.100 -0.029 0.000 1.051 302 G HN 0.516 nan 8.290 nan 0.000 0.560 303 D N 0.038 120.438 120.400 -0.001 0.000 2.203 303 D HA -0.172 4.467 4.640 -0.001 0.000 0.199 303 D C 2.600 178.928 176.300 0.046 0.000 0.997 303 D CA 1.505 55.497 54.000 -0.013 0.000 0.863 303 D CB -0.494 40.347 40.800 0.069 0.000 0.928 303 D HN 0.339 nan 8.370 nan 0.000 0.458 304 A N 0.268 123.148 122.820 0.100 0.000 1.908 304 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 304 A C 2.111 179.787 177.584 0.153 0.000 1.181 304 A CA 1.296 53.412 52.037 0.131 0.000 0.627 304 A CB -0.917 18.179 19.000 0.160 0.000 0.818 304 A HN 0.298 nan 8.150 nan 0.000 0.445 305 F N 0.407 120.355 119.950 -0.004 0.000 2.149 305 F HA 0.017 4.544 4.527 -0.001 0.000 0.294 305 F C 1.834 177.640 175.800 0.010 0.000 1.095 305 F CA 1.383 59.366 58.000 -0.028 0.000 1.276 305 F CB -0.238 38.629 39.000 -0.222 0.000 1.023 305 F HN 0.120 nan 8.300 nan 0.000 0.480 306 L N 0.374 121.622 121.223 0.041 0.000 2.127 306 L HA -0.205 4.134 4.340 -0.001 0.000 0.211 306 L C 2.451 179.218 176.870 -0.172 0.000 1.089 306 L CA 1.322 56.114 54.840 -0.079 0.000 0.757 306 L CB -0.879 41.125 42.059 -0.092 0.000 0.899 306 L HN 0.044 nan 8.230 nan 0.000 0.434 307 R N 0.209 120.611 120.500 -0.163 0.000 2.200 307 R HA -0.111 4.228 4.340 -0.001 0.000 0.234 307 R C 1.754 177.930 176.300 -0.207 0.000 1.127 307 R CA 0.807 56.789 56.100 -0.196 0.000 0.989 307 R CB -0.154 30.087 30.300 -0.097 0.000 0.869 307 R HN 0.293 nan 8.270 nan 0.000 0.459 308 K N -0.503 119.761 120.400 -0.226 0.000 2.393 308 K HA 0.084 4.404 4.320 -0.001 0.000 0.193 308 K C -0.358 175.810 176.600 -0.721 0.000 1.026 308 K CA 0.468 56.534 56.287 -0.369 0.000 1.064 308 K CB 0.532 32.858 32.500 -0.290 0.000 0.833 308 K HN 0.107 nan 8.250 nan 0.000 0.521 309 Y N -0.174 119.939 120.300 -0.312 0.000 2.329 309 Y HA 0.183 4.733 4.550 -0.001 0.000 0.328 309 Y C -0.400 175.424 175.900 -0.127 0.000 0.992 309 Y CA -1.740 56.214 58.100 -0.243 0.000 1.151 309 Y CB 0.866 39.077 38.460 -0.416 0.000 1.150 309 Y HN -0.079 nan 8.280 nan 0.000 0.450 310 Y N 3.665 123.926 120.300 -0.065 0.000 2.526 310 Y HA 0.331 4.881 4.550 -0.001 0.000 0.330 310 Y C 0.267 176.067 175.900 -0.167 0.000 1.156 310 Y CA -0.347 57.722 58.100 -0.051 0.000 1.419 310 Y CB 0.575 39.014 38.460 -0.036 0.000 1.250 310 Y HN 0.565 nan 8.280 nan 0.000 0.540 311 S N 6.407 121.731 115.700 -0.625 0.000 2.482 311 S HA 0.763 5.233 4.470 -0.001 0.000 0.303 311 S C -0.949 173.169 174.600 -0.803 0.000 1.091 311 S CA -0.872 56.935 58.200 -0.655 0.000 1.057 311 S CB 1.418 64.317 63.200 -0.502 0.000 1.031 311 S HN 0.587 nan 8.310 nan 0.000 0.485 312 I N 2.816 122.832 120.570 -0.922 0.000 2.418 312 I HA 0.347 4.517 4.170 -0.001 0.000 0.287 312 I C -1.507 174.042 176.117 -0.947 0.000 1.008 312 I CA -0.815 60.059 61.300 -0.711 0.000 1.104 312 I CB 1.458 39.174 38.000 -0.472 0.000 1.264 312 I HN 0.652 nan 8.210 nan 0.000 0.438 313 Y N 3.969 123.711 120.300 -0.931 0.000 2.369 313 Y HA 0.345 4.895 4.550 -0.001 0.000 0.337 313 Y C 0.001 175.423 175.900 -0.797 0.000 0.961 313 Y CA -1.144 56.176 58.100 -1.301 0.000 1.186 313 Y CB 0.695 37.572 38.460 -2.640 0.000 1.139 313 Y HN 0.407 nan 8.280 nan 0.000 0.494 314 D N 4.549 124.898 120.400 -0.084 0.000 2.454 314 D HA 0.130 4.770 4.640 -0.001 0.000 0.225 314 D C 0.760 177.240 176.300 0.301 0.000 1.081 314 D CA 0.021 54.090 54.000 0.114 0.000 0.864 314 D CB 1.030 41.901 40.800 0.119 0.000 1.040 314 D HN 0.777 nan 8.370 nan 0.000 0.517 315 I N 2.781 123.547 120.570 0.326 0.000 2.546 315 I HA -0.039 4.130 4.170 -0.001 0.000 0.255 315 I C 1.777 177.998 176.117 0.174 0.000 1.163 315 I CA 0.876 62.355 61.300 0.297 0.000 1.457 315 I CB 0.275 38.430 38.000 0.258 0.000 1.092 315 I HN 0.416 nan 8.210 nan 0.000 0.434 316 G N 0.560 109.441 108.800 0.136 0.000 2.408 316 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.217 316 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.217 316 G C 1.225 176.160 174.900 0.058 0.000 1.150 316 G CA 0.961 46.107 45.100 0.077 0.000 0.776 316 G HN 0.500 nan 8.290 nan 0.000 0.542 317 N N 0.151 118.883 118.700 0.054 0.000 2.205 317 N HA 0.056 4.795 4.740 -0.001 0.000 0.201 317 N C -0.150 175.416 175.510 0.093 0.000 1.128 317 N CA -0.256 52.806 53.050 0.019 0.000 0.867 317 N CB 0.326 38.757 38.487 -0.094 0.000 0.996 317 N HN -0.022 nan 8.380 nan 0.000 0.503 318 N N 0.920 119.731 118.700 0.185 0.000 2.688 318 N HA -0.188 4.552 4.740 -0.001 0.000 0.258 318 N C -1.240 174.424 175.510 0.257 0.000 1.016 318 N CA 0.910 54.114 53.050 0.257 0.000 0.747 318 N CB -0.956 37.638 38.487 0.179 0.000 0.895 318 N HN 0.346 nan 8.380 nan 0.000 0.543 319 A N -0.875 122.149 122.820 0.340 0.000 2.549 319 A HA 0.694 5.014 4.320 -0.001 0.000 0.297 319 A C -0.433 177.356 177.584 0.342 0.000 1.061 319 A CA -0.549 51.678 52.037 0.318 0.000 0.690 319 A CB 1.983 21.153 19.000 0.283 0.000 1.287 319 A HN 0.021 nan 8.150 nan 0.000 0.402 320 V N 1.346 121.372 119.914 0.186 0.000 2.398 320 V HA 0.695 4.814 4.120 -0.001 0.000 0.286 320 V C 0.775 176.705 176.094 -0.273 0.000 1.026 320 V CA 0.218 62.418 62.300 -0.167 0.000 0.868 320 V CB 1.606 33.274 31.823 -0.259 0.000 0.982 320 V HN 1.251 nan 8.190 nan 0.000 0.443 321 G N 4.631 113.060 108.800 -0.619 0.000 2.416 321 G HA2 0.749 4.709 3.960 -0.001 0.000 0.329 321 G HA3 0.749 4.709 3.960 -0.001 0.000 0.329 321 G C -1.317 173.101 174.900 -0.803 0.000 1.173 321 G CA -0.573 43.893 45.100 -1.056 0.000 0.929 321 G HN 0.577 nan 8.290 nan 0.000 0.475 322 L N 0.905 121.753 121.223 -0.626 0.000 2.386 322 L HA 0.800 5.140 4.340 -0.001 0.000 0.271 322 L C 0.147 176.902 176.870 -0.193 0.000 0.993 322 L CA -0.868 53.738 54.840 -0.390 0.000 0.819 322 L CB 2.321 44.117 42.059 -0.439 0.000 1.294 322 L HN 0.693 nan 8.230 nan 0.000 0.414 323 A N 2.312 125.085 122.820 -0.079 0.000 2.498 323 A HA 0.637 4.956 4.320 -0.001 0.000 0.298 323 A C -1.032 176.630 177.584 0.130 0.000 1.075 323 A CA -0.769 51.276 52.037 0.015 0.000 0.714 323 A CB 1.549 20.423 19.000 -0.211 0.000 1.299 323 A HN 0.624 nan 8.150 nan 0.000 0.407 324 K N 1.251 121.710 120.400 0.098 0.000 2.436 324 K HA 0.406 4.726 4.320 -0.001 0.000 0.282 324 K C 0.637 177.225 176.600 -0.019 0.000 1.044 324 K CA 0.543 56.762 56.287 -0.114 0.000 1.028 324 K CB 0.502 32.968 32.500 -0.057 0.000 0.919 324 K HN 0.879 nan 8.250 nan 0.000 0.474 325 A N 3.918 126.683 122.820 -0.091 0.000 2.346 325 A HA 0.258 4.578 4.320 -0.001 0.000 0.255 325 A C 0.084 177.707 177.584 0.065 0.000 1.113 325 A CA -0.253 51.845 52.037 0.102 0.000 0.798 325 A CB 0.254 19.318 19.000 0.108 0.000 1.073 325 A HN 0.767 nan 8.150 nan 0.000 0.502 326 I N 0.000 120.659 120.570 0.149 0.000 2.984 326 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 326 I CA 0.000 61.338 61.300 0.063 0.000 1.566 326 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 326 I HN 0.000 nan 8.210 nan 0.000 0.494