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 1r0l_1_B DATA FIRST_RESID 3 DATA SEQUENCE QPRTVTVLGA TGSIGHSTLD LIERNLDRYQ VIALTANRNV KDLADAAKRT DATA SEQUENCE NAKRAVIADP SLYNDLKEAL AGSSVEAAAG ADALVEAAMM GADWTMAAII DATA SEQUENCE GCAGLKATLA AIRKGKTVAL ANKESLVSAG GLMIDAVREH GTTLLPVDSE DATA SEQUENCE HNAIFQCFPH HNRDYVRRII ITASGGPFRT TSLAEMATVT PERAVQHPXX DATA SEQUENCE XXXAKISIDS ATMMNKGLEL IEAFHLFQIP LEKFEILVHP QSVIHSMVEY DATA SEQUENCE LDGSILAQIG SPDMRTPIGH TLAWPKRMET PAESLDFTKL RQMDFEAPDY DATA SEQUENCE ERFPALTLAM ESIKSGGARP AVMNAANEIA VAAFLDKKIG FLDIAKIVEK DATA SEQUENCE TLDHYTPATP SSLEDVFAID NEARIQAAAL MESL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.964 176.000 -0.060 0.000 1.003 3 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 3 Q CB 0.000 28.710 28.738 -0.046 0.000 1.108 4 P HA 0.191 nan 4.420 nan 0.000 0.268 4 P C -0.469 176.815 177.300 -0.026 0.000 1.204 4 P CA 0.069 63.127 63.100 -0.071 0.000 0.768 4 P CB 0.539 32.220 31.700 -0.032 0.000 0.842 5 R N 2.218 122.697 120.500 -0.036 0.000 2.234 5 R HA 0.247 4.587 4.340 0.000 0.000 0.324 5 R C -0.035 176.380 176.300 0.192 0.000 1.054 5 R CA -0.382 55.770 56.100 0.086 0.000 0.912 5 R CB 0.341 30.708 30.300 0.112 0.000 1.030 5 R HN 0.604 nan 8.270 nan 0.000 0.455 6 T N 0.587 115.234 114.554 0.155 0.000 2.916 6 T HA 0.264 4.614 4.350 0.000 0.000 0.303 6 T C 0.126 174.955 174.700 0.215 0.000 1.025 6 T CA -0.649 61.546 62.100 0.158 0.000 1.142 6 T CB 1.128 70.064 68.868 0.112 0.000 0.947 6 T HN 0.212 nan 8.240 nan 0.000 0.544 7 V N 2.853 122.887 119.914 0.201 0.000 2.789 7 V HA 0.655 4.775 4.120 0.000 0.000 0.311 7 V C 0.043 176.239 176.094 0.171 0.000 1.073 7 V CA -0.780 61.667 62.300 0.245 0.000 0.921 7 V CB 2.595 34.535 31.823 0.196 0.000 1.009 7 V HN 1.180 nan 8.190 nan 0.000 0.426 8 T N 3.062 117.710 114.554 0.156 0.000 2.893 8 T HA 0.656 5.006 4.350 0.000 0.000 0.293 8 T C -1.062 173.654 174.700 0.026 0.000 1.027 8 T CA -0.437 61.703 62.100 0.067 0.000 0.988 8 T CB 1.918 70.798 68.868 0.020 0.000 1.043 8 T HN 0.369 nan 8.240 nan 0.000 0.461 9 V N 4.340 124.267 119.914 0.021 0.000 2.409 9 V HA 0.428 4.548 4.120 0.000 0.000 0.290 9 V C -0.493 175.591 176.094 -0.017 0.000 1.017 9 V CA -0.831 61.467 62.300 -0.003 0.000 0.841 9 V CB 1.347 33.199 31.823 0.048 0.000 1.003 9 V HN 0.711 nan 8.190 nan 0.000 0.426 10 L N 4.575 125.768 121.223 -0.050 0.000 2.260 10 L HA 0.688 5.028 4.340 0.000 0.000 0.289 10 L C 1.084 177.937 176.870 -0.027 0.000 1.057 10 L CA -0.064 54.754 54.840 -0.037 0.000 0.811 10 L CB 0.884 42.910 42.059 -0.056 0.000 1.184 10 L HN 0.947 nan 8.230 nan 0.000 0.429 11 G N 2.483 111.278 108.800 -0.008 0.000 2.414 11 G HA2 -0.169 3.791 3.960 0.000 0.000 0.256 11 G HA3 -0.169 3.791 3.960 0.000 0.000 0.256 11 G C 0.640 175.549 174.900 0.015 0.000 1.128 11 G CA -0.028 45.071 45.100 -0.002 0.000 0.944 11 G HN 0.859 nan 8.290 nan 0.000 0.500 12 A N -0.345 122.494 122.820 0.031 0.000 2.239 12 A HA 0.387 4.707 4.320 0.000 0.000 0.209 12 A C 2.218 179.865 177.584 0.104 0.000 1.171 12 A CA 2.220 54.295 52.037 0.063 0.000 0.768 12 A CB -0.240 18.796 19.000 0.059 0.000 0.790 12 A HN 1.588 nan 8.150 nan 0.000 0.478 13 T N -4.011 110.581 114.554 0.063 0.000 3.054 13 T HA 0.432 4.782 4.350 0.000 0.000 0.255 13 T C 0.968 175.620 174.700 -0.080 0.000 1.035 13 T CA 0.346 62.474 62.100 0.046 0.000 0.941 13 T CB 0.335 69.218 68.868 0.024 0.000 1.026 13 T HN 0.291 nan 8.240 nan 0.000 0.533 14 G N 1.627 110.394 108.800 -0.055 0.000 2.574 14 G HA2 0.411 4.371 3.960 0.000 0.000 0.248 14 G HA3 0.411 4.371 3.960 0.000 0.000 0.248 14 G C 1.203 176.024 174.900 -0.130 0.000 1.422 14 G CA 0.083 45.124 45.100 -0.098 0.000 1.051 14 G HN 0.301 nan 8.290 nan 0.000 0.560 15 S N -0.875 114.779 115.700 -0.077 0.000 2.357 15 S HA -0.063 4.407 4.470 0.000 0.000 0.221 15 S C 2.265 176.889 174.600 0.040 0.000 1.031 15 S CA 0.869 59.050 58.200 -0.032 0.000 0.982 15 S CB -0.273 62.916 63.200 -0.019 0.000 0.853 15 S HN 0.308 nan 8.310 nan 0.000 0.458 16 I N 3.017 123.603 120.570 0.027 0.000 2.179 16 I HA -0.080 4.090 4.170 0.000 0.000 0.242 16 I C 2.918 179.080 176.117 0.076 0.000 1.088 16 I CA 1.610 62.937 61.300 0.045 0.000 1.357 16 I CB -2.221 35.792 38.000 0.022 0.000 1.051 16 I HN 0.493 nan 8.210 nan 0.000 0.409 17 G N -0.168 108.675 108.800 0.071 0.000 2.469 17 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 17 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 17 G C 1.649 176.651 174.900 0.171 0.000 1.150 17 G CA 0.821 45.982 45.100 0.102 0.000 0.763 17 G HN 0.459 nan 8.290 nan 0.000 0.561 18 H N 0.243 119.325 119.070 0.020 0.000 2.293 18 H HA -0.064 4.492 4.556 -0.000 0.000 0.300 18 H C 3.098 178.439 175.328 0.021 0.000 1.082 18 H CA 1.180 57.239 56.048 0.019 0.000 1.308 18 H CB 0.146 29.917 29.762 0.015 0.000 1.375 18 H HN 0.372 nan 8.280 nan 0.000 0.495 19 S N -0.059 115.734 115.700 0.154 0.000 2.383 19 S HA -0.157 4.313 4.470 0.000 0.000 0.229 19 S C 2.171 176.807 174.600 0.060 0.000 1.030 19 S CA 1.711 59.961 58.200 0.083 0.000 1.002 19 S CB -0.354 62.891 63.200 0.076 0.000 0.829 19 S HN 0.470 nan 8.310 nan 0.000 0.467 20 T N 2.740 117.343 114.554 0.081 0.000 2.708 20 T HA 0.044 4.394 4.350 0.000 0.000 0.266 20 T C 1.770 176.487 174.700 0.027 0.000 1.037 20 T CA 0.963 63.112 62.100 0.083 0.000 1.146 20 T CB -0.436 68.518 68.868 0.145 0.000 0.865 20 T HN 0.245 nan 8.240 nan 0.000 0.435 21 L N 0.803 122.040 121.223 0.024 0.000 2.141 21 L HA -0.103 4.237 4.340 0.000 0.000 0.209 21 L C 2.513 179.360 176.870 -0.039 0.000 1.094 21 L CA 1.344 56.176 54.840 -0.014 0.000 0.763 21 L CB -0.507 41.537 42.059 -0.025 0.000 0.908 21 L HN 0.310 nan 8.230 nan 0.000 0.437 22 D N 0.164 120.539 120.400 -0.041 0.000 2.123 22 D HA -0.220 4.420 4.640 0.000 0.000 0.196 22 D C 2.229 178.516 176.300 -0.021 0.000 0.992 22 D CA 1.294 55.272 54.000 -0.038 0.000 0.833 22 D CB 0.073 40.859 40.800 -0.022 0.000 0.954 22 D HN 0.232 nan 8.370 nan 0.000 0.455 23 L N -0.066 121.142 121.223 -0.024 0.000 2.131 23 L HA 0.002 4.342 4.340 0.000 0.000 0.206 23 L C 2.475 179.317 176.870 -0.046 0.000 1.087 23 L CA 0.381 55.203 54.840 -0.031 0.000 0.767 23 L CB -0.268 41.760 42.059 -0.052 0.000 0.917 23 L HN 0.187 nan 8.230 nan 0.000 0.441 24 I N 0.024 120.537 120.570 -0.096 0.000 2.202 24 I HA -0.260 3.910 4.170 0.000 0.000 0.242 24 I C 2.279 178.415 176.117 0.032 0.000 1.091 24 I CA 1.426 62.666 61.300 -0.100 0.000 1.368 24 I CB -0.231 37.690 38.000 -0.133 0.000 1.058 24 I HN 0.283 nan 8.210 nan 0.000 0.410 25 E N 0.528 120.733 120.200 0.008 0.000 2.204 25 E HA -0.167 4.183 4.350 0.000 0.000 0.194 25 E C 2.173 178.788 176.600 0.025 0.000 0.989 25 E CA 0.633 57.044 56.400 0.018 0.000 0.824 25 E CB -0.022 29.674 29.700 -0.007 0.000 0.756 25 E HN 0.412 nan 8.360 nan 0.000 0.477 26 R N 0.565 121.080 120.500 0.025 0.000 2.235 26 R HA 0.057 4.397 4.340 0.000 0.000 0.213 26 R C 0.658 176.983 176.300 0.041 0.000 1.059 26 R CA 0.642 56.758 56.100 0.026 0.000 0.997 26 R CB 0.204 30.517 30.300 0.022 0.000 0.884 26 R HN 0.088 nan 8.270 nan 0.000 0.462 27 N N 0.178 118.926 118.700 0.079 0.000 2.451 27 N HA 0.007 4.747 4.740 0.000 0.000 0.271 27 N C 0.292 175.864 175.510 0.104 0.000 1.410 27 N CA -0.087 53.014 53.050 0.085 0.000 0.884 27 N CB 1.003 39.580 38.487 0.150 0.000 1.332 27 N HN 0.007 nan 8.380 nan 0.000 0.498 28 L N 2.268 123.540 121.223 0.082 0.000 2.270 28 L HA -0.187 4.153 4.340 0.000 0.000 0.217 28 L C 1.960 178.850 176.870 0.034 0.000 1.107 28 L CA 1.810 56.697 54.840 0.079 0.000 0.772 28 L CB -0.375 41.711 42.059 0.045 0.000 0.902 28 L HN 0.321 nan 8.230 nan 0.000 0.439 29 D N -1.870 118.523 120.400 -0.011 0.000 2.317 29 D HA -0.190 4.450 4.640 0.000 0.000 0.211 29 D C 1.902 178.129 176.300 -0.121 0.000 0.966 29 D CA 0.642 54.612 54.000 -0.049 0.000 0.876 29 D CB -0.136 40.635 40.800 -0.048 0.000 0.927 29 D HN 0.385 nan 8.370 nan 0.000 0.519 30 R N -1.150 119.212 120.500 -0.230 0.000 2.265 30 R HA 0.142 4.482 4.340 0.000 0.000 0.194 30 R C -0.031 175.867 176.300 -0.670 0.000 0.931 30 R CA 0.210 56.000 56.100 -0.517 0.000 1.032 30 R CB 0.453 30.230 30.300 -0.872 0.000 0.980 30 R HN 0.206 nan 8.270 nan 0.000 0.497 31 Y N -0.162 120.114 120.300 -0.040 0.000 2.499 31 Y HA 0.299 4.849 4.550 -0.000 0.000 0.347 31 Y C -0.298 175.598 175.900 -0.007 0.000 0.987 31 Y CA -1.076 57.005 58.100 -0.031 0.000 1.044 31 Y CB 1.824 40.252 38.460 -0.052 0.000 1.245 31 Y HN -0.205 nan 8.280 nan 0.000 0.461 32 Q N 2.507 122.412 119.800 0.175 0.000 2.381 32 Q HA 0.504 4.844 4.340 0.000 0.000 0.263 32 Q C -1.727 174.343 176.000 0.118 0.000 1.030 32 Q CA -0.695 55.174 55.803 0.110 0.000 0.772 32 Q CB 1.252 30.034 28.738 0.073 0.000 1.232 32 Q HN 0.646 nan 8.270 nan 0.000 0.476 33 V N 6.342 126.316 119.914 0.099 0.000 2.479 33 V HA -0.030 4.090 4.120 0.000 0.000 0.281 33 V C 1.184 177.320 176.094 0.070 0.000 1.031 33 V CA 0.092 62.444 62.300 0.086 0.000 1.038 33 V CB 0.374 32.237 31.823 0.067 0.000 0.981 33 V HN 0.861 nan 8.190 nan 0.000 0.478 34 I N 3.526 124.139 120.570 0.072 0.000 2.405 34 I HA 0.275 4.445 4.170 0.000 0.000 0.236 34 I C 1.089 177.233 176.117 0.045 0.000 1.071 34 I CA 1.167 62.500 61.300 0.056 0.000 1.398 34 I CB -0.521 37.513 38.000 0.056 0.000 1.162 34 I HN 0.670 nan 8.210 nan 0.000 0.432 35 A N 1.175 124.021 122.820 0.043 0.000 2.401 35 A HA 0.779 5.099 4.320 0.000 0.000 0.310 35 A C -0.988 176.616 177.584 0.033 0.000 1.075 35 A CA -0.397 51.660 52.037 0.034 0.000 0.746 35 A CB 1.867 20.881 19.000 0.024 0.000 1.277 35 A HN 0.215 nan 8.150 nan 0.000 0.425 36 L N 1.362 122.604 121.223 0.031 0.000 2.401 36 L HA 0.735 5.075 4.340 0.000 0.000 0.266 36 L C 0.108 176.993 176.870 0.026 0.000 0.991 36 L CA -0.608 54.250 54.840 0.031 0.000 0.818 36 L CB 2.660 44.740 42.059 0.036 0.000 1.321 36 L HN 0.965 nan 8.230 nan 0.000 0.413 37 T N -0.398 114.169 114.554 0.021 0.000 2.916 37 T HA 0.949 5.299 4.350 0.000 0.000 0.292 37 T C -0.648 174.064 174.700 0.020 0.000 1.064 37 T CA -0.573 61.538 62.100 0.019 0.000 1.011 37 T CB 2.637 71.511 68.868 0.009 0.000 1.152 37 T HN 0.838 nan 8.240 nan 0.000 0.510 38 A N 0.779 123.610 122.820 0.019 0.000 2.588 38 A HA 0.756 5.076 4.320 0.000 0.000 0.290 38 A C 0.278 177.870 177.584 0.012 0.000 1.136 38 A CA -0.557 51.489 52.037 0.016 0.000 0.681 38 A CB 1.296 20.308 19.000 0.020 0.000 1.282 38 A HN 0.861 nan 8.150 nan 0.000 0.421 39 N N -0.906 117.798 118.700 0.007 0.000 2.513 39 N HA 0.111 4.851 4.740 0.000 0.000 0.196 39 N C 1.200 176.715 175.510 0.008 0.000 1.041 39 N CA 1.381 54.434 53.050 0.005 0.000 0.916 39 N CB 0.231 38.716 38.487 -0.002 0.000 1.172 39 N HN 0.577 nan 8.380 nan 0.000 0.444 40 R N -1.101 119.401 120.500 0.005 0.000 2.517 40 R HA 0.258 4.598 4.340 0.000 0.000 0.265 40 R C -0.209 176.094 176.300 0.005 0.000 0.921 40 R CA -0.229 55.874 56.100 0.005 0.000 1.054 40 R CB 0.199 30.500 30.300 0.001 0.000 1.340 40 R HN 0.063 nan 8.270 nan 0.000 0.551 41 N N 2.136 120.838 118.700 0.004 0.000 3.050 41 N HA 0.007 4.748 4.740 0.000 0.000 0.289 41 N C 0.854 176.371 175.510 0.012 0.000 1.209 41 N CA 0.142 53.196 53.050 0.006 0.000 1.154 41 N CB 0.625 39.114 38.487 0.003 0.000 1.444 41 N HN -0.060 nan 8.380 nan 0.000 0.529 42 V N 1.788 121.706 119.914 0.008 0.000 2.568 42 V HA -0.232 3.888 4.120 0.000 0.000 0.253 42 V C 2.470 178.569 176.094 0.007 0.000 1.072 42 V CA 1.520 63.823 62.300 0.005 0.000 1.084 42 V CB -0.429 31.392 31.823 -0.004 0.000 0.676 42 V HN 0.565 nan 8.190 nan 0.000 0.469 43 K N 0.289 120.695 120.400 0.010 0.000 1.973 43 K HA -0.212 4.108 4.320 0.000 0.000 0.210 43 K C 1.951 178.566 176.600 0.025 0.000 1.045 43 K CA 1.991 58.286 56.287 0.013 0.000 0.937 43 K CB -0.312 32.197 32.500 0.014 0.000 0.721 43 K HN 0.403 nan 8.250 nan 0.000 0.438 44 D N 1.175 121.599 120.400 0.040 0.000 2.123 44 D HA -0.191 4.449 4.640 0.000 0.000 0.196 44 D C 1.973 178.307 176.300 0.057 0.000 0.992 44 D CA 0.914 54.955 54.000 0.068 0.000 0.833 44 D CB -0.338 40.528 40.800 0.110 0.000 0.954 44 D HN 0.176 nan 8.370 nan 0.000 0.455 45 L N 1.186 122.435 121.223 0.043 0.000 1.989 45 L HA -0.163 4.177 4.340 0.000 0.000 0.211 45 L C 2.176 179.061 176.870 0.025 0.000 1.071 45 L CA 2.293 57.155 54.840 0.035 0.000 0.749 45 L CB -0.909 41.166 42.059 0.027 0.000 0.890 45 L HN -0.003 nan 8.230 nan 0.000 0.431 46 A N -0.927 121.903 122.820 0.016 0.000 1.930 46 A HA -0.255 4.065 4.320 0.000 0.000 0.217 46 A C 2.028 179.618 177.584 0.010 0.000 1.175 46 A CA 1.760 53.802 52.037 0.008 0.000 0.627 46 A CB -1.035 17.964 19.000 -0.003 0.000 0.815 46 A HN 0.681 nan 8.150 nan 0.000 0.443 47 D N -0.103 120.305 120.400 0.014 0.000 2.084 47 D HA -0.034 4.606 4.640 0.000 0.000 0.196 47 D C 2.004 178.310 176.300 0.010 0.000 0.985 47 D CA 1.850 55.857 54.000 0.012 0.000 0.826 47 D CB -0.269 40.541 40.800 0.017 0.000 0.978 47 D HN 0.299 nan 8.370 nan 0.000 0.456 48 A N 0.716 123.547 122.820 0.017 0.000 1.883 48 A HA 0.009 4.329 4.320 0.000 0.000 0.217 48 A C 2.468 180.061 177.584 0.015 0.000 1.186 48 A CA 2.557 54.602 52.037 0.013 0.000 0.624 48 A CB -1.359 17.657 19.000 0.028 0.000 0.822 48 A HN 0.384 nan 8.150 nan 0.000 0.444 49 A N -0.053 122.779 122.820 0.020 0.000 1.873 49 A HA -0.247 4.073 4.320 0.000 0.000 0.218 49 A C 2.119 179.713 177.584 0.016 0.000 1.193 49 A CA 2.157 54.206 52.037 0.020 0.000 0.629 49 A CB -0.548 18.463 19.000 0.018 0.000 0.826 49 A HN 0.575 nan 8.150 nan 0.000 0.447 50 K N -0.840 119.567 120.400 0.011 0.000 2.057 50 K HA -0.081 4.239 4.320 0.000 0.000 0.207 50 K C 2.317 178.922 176.600 0.008 0.000 1.049 50 K CA 1.301 57.593 56.287 0.008 0.000 0.931 50 K CB -0.197 32.306 32.500 0.004 0.000 0.714 50 K HN 0.344 nan 8.250 nan 0.000 0.440 51 R N 0.307 120.811 120.500 0.006 0.000 2.096 51 R HA -0.100 4.240 4.340 0.000 0.000 0.235 51 R C 2.220 178.526 176.300 0.009 0.000 1.127 51 R CA 1.871 57.973 56.100 0.003 0.000 0.968 51 R CB -0.383 29.915 30.300 -0.005 0.000 0.861 51 R HN 0.397 nan 8.270 nan 0.000 0.440 52 T N -3.027 111.536 114.554 0.014 0.000 3.086 52 T HA 0.016 4.366 4.350 0.000 0.000 0.250 52 T C 0.504 175.221 174.700 0.028 0.000 1.074 52 T CA 0.049 62.163 62.100 0.024 0.000 0.988 52 T CB -0.294 68.592 68.868 0.030 0.000 0.988 52 T HN 0.432 nan 8.240 nan 0.000 0.530 53 N N 0.727 119.440 118.700 0.022 0.000 2.738 53 N HA -0.189 4.551 4.740 0.000 0.000 0.249 53 N C 0.132 175.658 175.510 0.027 0.000 1.047 53 N CA -0.142 52.920 53.050 0.021 0.000 0.707 53 N CB -1.293 37.207 38.487 0.021 0.000 0.937 53 N HN 0.788 nan 8.380 nan 0.000 0.545 54 A N 0.623 123.461 122.820 0.029 0.000 2.406 54 A HA 0.113 4.433 4.320 0.000 0.000 0.243 54 A C 1.154 178.756 177.584 0.030 0.000 1.082 54 A CA 0.261 52.318 52.037 0.034 0.000 0.786 54 A CB 0.433 19.454 19.000 0.034 0.000 1.029 54 A HN 0.539 nan 8.150 nan 0.000 0.495 55 K N -0.432 119.988 120.400 0.033 0.000 2.137 55 K HA 0.025 4.345 4.320 0.000 0.000 0.202 55 K C 0.954 177.571 176.600 0.029 0.000 1.052 55 K CA 0.977 57.282 56.287 0.030 0.000 0.961 55 K CB 0.167 32.686 32.500 0.031 0.000 0.741 55 K HN 0.660 nan 8.250 nan 0.000 0.452 56 R N -0.356 120.162 120.500 0.031 0.000 2.698 56 R HA 0.484 4.824 4.340 0.000 0.000 0.275 56 R C -2.098 174.222 176.300 0.033 0.000 1.001 56 R CA -0.486 55.634 56.100 0.033 0.000 0.896 56 R CB 2.122 32.442 30.300 0.034 0.000 1.218 56 R HN 0.028 nan 8.270 nan 0.000 0.462 57 A N 2.998 125.840 122.820 0.036 0.000 2.356 57 A HA 0.640 4.960 4.320 0.000 0.000 0.310 57 A C -1.371 176.240 177.584 0.046 0.000 1.075 57 A CA -0.590 51.468 52.037 0.035 0.000 0.746 57 A CB 1.824 20.840 19.000 0.026 0.000 1.221 57 A HN 0.353 nan 8.150 nan 0.000 0.443 58 V N 3.213 123.153 119.914 0.043 0.000 2.531 58 V HA 0.448 4.568 4.120 0.000 0.000 0.301 58 V C -0.841 175.282 176.094 0.048 0.000 1.034 58 V CA -0.420 61.913 62.300 0.054 0.000 0.865 58 V CB 1.567 33.414 31.823 0.039 0.000 0.995 58 V HN 0.822 nan 8.190 nan 0.000 0.424 59 I N 4.046 124.656 120.570 0.067 0.000 2.339 59 I HA 0.647 4.817 4.170 0.000 0.000 0.290 59 I C 1.173 177.321 176.117 0.050 0.000 0.994 59 I CA 0.153 61.486 61.300 0.054 0.000 1.191 59 I CB 1.590 39.626 38.000 0.060 0.000 1.343 59 I HN 0.717 nan 8.210 nan 0.000 0.458 60 A N 5.260 128.097 122.820 0.028 0.000 1.865 60 A HA -0.172 4.148 4.320 0.000 0.000 0.217 60 A C 1.121 178.714 177.584 0.015 0.000 1.191 60 A CA 1.404 53.450 52.037 0.015 0.000 0.623 60 A CB -0.645 18.357 19.000 0.004 0.000 0.826 60 A HN 0.757 nan 8.150 nan 0.000 0.444 61 D N -0.085 120.326 120.400 0.018 0.000 2.412 61 D HA 0.120 4.760 4.640 0.000 0.000 0.257 61 D C -1.771 174.552 176.300 0.038 0.000 1.217 61 D CA -1.508 52.503 54.000 0.018 0.000 0.897 61 D CB 0.992 41.802 40.800 0.016 0.000 1.132 61 D HN 0.059 nan 8.370 nan 0.000 0.493 62 P HA -0.117 nan 4.420 nan 0.000 0.220 62 P C 1.322 178.663 177.300 0.069 0.000 1.148 62 P CA 0.884 64.004 63.100 0.033 0.000 0.803 62 P CB 0.110 31.804 31.700 -0.009 0.000 0.782 63 S N -0.752 114.977 115.700 0.048 0.000 2.453 63 S HA -0.043 4.427 4.470 0.000 0.000 0.231 63 S C 1.541 176.180 174.600 0.065 0.000 1.005 63 S CA 0.820 59.050 58.200 0.051 0.000 0.949 63 S CB -1.370 61.846 63.200 0.026 0.000 0.774 63 S HN 0.126 nan 8.310 nan 0.000 0.510 64 L N 0.105 121.369 121.223 0.069 0.000 2.629 64 L HA 0.290 4.630 4.340 0.000 0.000 0.230 64 L C 1.925 178.838 176.870 0.071 0.000 1.151 64 L CA -0.031 54.840 54.840 0.052 0.000 0.924 64 L CB -0.578 41.501 42.059 0.033 0.000 1.137 64 L HN 0.215 nan 8.230 nan 0.000 0.457 65 Y N 1.508 121.806 120.300 -0.003 0.000 2.128 65 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 65 Y C 2.420 178.320 175.900 -0.001 0.000 1.154 65 Y CA 1.688 59.787 58.100 -0.002 0.000 1.149 65 Y CB -0.102 38.356 38.460 -0.003 0.000 0.976 65 Y HN 0.244 nan 8.280 nan 0.000 0.505 66 N N 0.381 118.993 118.700 -0.147 0.000 2.244 66 N HA -0.158 4.582 4.740 0.000 0.000 0.183 66 N C 1.204 176.603 175.510 -0.185 0.000 1.016 66 N CA 1.475 54.392 53.050 -0.223 0.000 0.866 66 N CB -0.281 38.170 38.487 -0.059 0.000 0.980 66 N HN 0.497 nan 8.380 nan 0.000 0.430 67 D N 0.886 121.220 120.400 -0.111 0.000 2.097 67 D HA -0.134 4.506 4.640 0.000 0.000 0.195 67 D C 2.071 178.310 176.300 -0.102 0.000 0.989 67 D CA 0.397 54.349 54.000 -0.080 0.000 0.827 67 D CB -0.488 40.288 40.800 -0.040 0.000 0.966 67 D HN 0.154 nan 8.370 nan 0.000 0.456 68 L N 1.388 122.539 121.223 -0.120 0.000 2.012 68 L HA -0.183 4.157 4.340 0.000 0.000 0.210 68 L C 2.075 178.853 176.870 -0.154 0.000 1.073 68 L CA 1.916 56.691 54.840 -0.109 0.000 0.748 68 L CB -0.516 41.491 42.059 -0.086 0.000 0.891 68 L HN -0.119 nan 8.230 nan 0.000 0.431 69 K N -0.693 119.536 120.400 -0.285 0.000 2.103 69 K HA -0.232 4.089 4.320 0.000 0.000 0.207 69 K C 1.989 178.498 176.600 -0.152 0.000 1.048 69 K CA 2.045 58.169 56.287 -0.272 0.000 0.930 69 K CB -0.083 32.142 32.500 -0.458 0.000 0.716 69 K HN 0.534 nan 8.250 nan 0.000 0.444 70 E N -0.591 119.530 120.200 -0.132 0.000 2.112 70 E HA -0.072 4.278 4.350 0.000 0.000 0.190 70 E C 1.817 178.383 176.600 -0.058 0.000 0.979 70 E CA 0.722 57.074 56.400 -0.080 0.000 0.814 70 E CB 0.035 29.695 29.700 -0.067 0.000 0.762 70 E HN 0.389 nan 8.360 nan 0.000 0.460 71 A N 0.769 123.554 122.820 -0.058 0.000 2.015 71 A HA -0.083 4.237 4.320 0.000 0.000 0.219 71 A C 1.789 179.354 177.584 -0.032 0.000 1.163 71 A CA 0.875 52.890 52.037 -0.038 0.000 0.646 71 A CB -0.204 18.777 19.000 -0.032 0.000 0.806 71 A HN 0.157 nan 8.150 nan 0.000 0.448 72 L N -0.157 121.042 121.223 -0.041 0.000 2.791 72 L HA 0.286 4.626 4.340 0.000 0.000 0.239 72 L C 0.911 177.764 176.870 -0.028 0.000 1.203 72 L CA -0.435 54.387 54.840 -0.029 0.000 1.002 72 L CB -0.208 41.834 42.059 -0.029 0.000 1.295 72 L HN 0.343 nan 8.230 nan 0.000 0.504 73 A N -0.001 122.800 122.820 -0.031 0.000 2.511 73 A HA 0.413 4.733 4.320 0.000 0.000 0.242 73 A C 1.493 179.068 177.584 -0.015 0.000 1.069 73 A CA 0.800 52.821 52.037 -0.026 0.000 0.763 73 A CB 0.001 18.985 19.000 -0.027 0.000 1.001 73 A HN 0.635 nan 8.150 nan 0.000 0.498 74 G N 1.097 109.890 108.800 -0.011 0.000 2.212 74 G HA2 -0.248 3.712 3.960 0.000 0.000 0.266 74 G HA3 -0.248 3.712 3.960 0.000 0.000 0.266 74 G C 0.765 175.662 174.900 -0.004 0.000 0.978 74 G CA 0.971 46.067 45.100 -0.006 0.000 0.632 74 G HN 1.740 nan 8.290 nan 0.000 0.537 75 S N -0.140 115.557 115.700 -0.005 0.000 2.652 75 S HA 0.604 5.074 4.470 0.000 0.000 0.270 75 S C 1.708 176.309 174.600 0.002 0.000 1.243 75 S CA 0.813 59.012 58.200 -0.002 0.000 0.999 75 S CB 1.266 64.465 63.200 -0.003 0.000 0.973 75 S HN 1.312 nan 8.310 nan 0.000 0.544 76 S N 1.594 117.297 115.700 0.005 0.000 2.575 76 S HA 0.176 4.647 4.470 0.000 0.000 0.215 76 S C 0.221 174.828 174.600 0.012 0.000 0.966 76 S CA -0.381 57.824 58.200 0.009 0.000 0.911 76 S CB -0.331 62.875 63.200 0.010 0.000 0.780 76 S HN 0.454 nan 8.310 nan 0.000 0.514 77 V N 2.933 122.853 119.914 0.011 0.000 2.555 77 V HA 0.221 4.341 4.120 0.000 0.000 0.286 77 V C 0.427 176.531 176.094 0.016 0.000 1.044 77 V CA -0.439 61.870 62.300 0.015 0.000 1.026 77 V CB 0.508 32.339 31.823 0.013 0.000 0.981 77 V HN 0.451 nan 8.190 nan 0.000 0.480 78 E N 2.450 122.665 120.200 0.025 0.000 2.373 78 E HA 0.563 4.913 4.350 0.000 0.000 0.263 78 E C -0.040 176.586 176.600 0.043 0.000 1.073 78 E CA -0.240 56.180 56.400 0.035 0.000 0.894 78 E CB 1.017 30.741 29.700 0.040 0.000 1.008 78 E HN 0.855 nan 8.360 nan 0.000 0.420 79 A N 1.237 124.095 122.820 0.064 0.000 2.355 79 A HA 0.813 5.133 4.320 0.000 0.000 0.324 79 A C -0.976 176.742 177.584 0.223 0.000 1.117 79 A CA -0.244 51.846 52.037 0.089 0.000 0.785 79 A CB 1.484 20.478 19.000 -0.011 0.000 1.254 79 A HN 0.590 nan 8.150 nan 0.000 0.453 80 A N 0.131 123.099 122.820 0.247 0.000 2.612 80 A HA 0.944 5.264 4.320 0.000 0.000 0.293 80 A C -0.594 177.131 177.584 0.234 0.000 1.075 80 A CA 0.073 52.258 52.037 0.246 0.000 0.680 80 A CB 1.031 20.090 19.000 0.099 0.000 1.279 80 A HN 2.609 nan 8.150 nan 0.000 0.411 81 A N -0.325 122.571 122.820 0.126 0.000 2.594 81 A HA 1.095 5.415 4.320 0.000 0.000 0.291 81 A C 0.223 177.800 177.584 -0.012 0.000 1.105 81 A CA 0.119 52.215 52.037 0.097 0.000 0.694 81 A CB 1.090 20.223 19.000 0.222 0.000 1.291 81 A HN 2.981 nan 8.150 nan 0.000 0.410 82 G N -1.531 107.270 108.800 0.001 0.000 2.619 82 G HA2 0.447 4.407 3.960 0.000 0.000 0.686 82 G HA3 0.447 4.407 3.960 0.000 0.000 0.686 82 G C 0.714 175.604 174.900 -0.017 0.000 1.256 82 G CA 0.350 45.436 45.100 -0.023 0.000 0.826 82 G HN 2.176 nan 8.290 nan 0.000 0.619 83 A N -0.208 122.599 122.820 -0.023 0.000 1.902 83 A HA 0.022 4.342 4.320 0.000 0.000 0.217 83 A C 2.031 179.607 177.584 -0.014 0.000 1.181 83 A CA 2.569 54.594 52.037 -0.020 0.000 0.623 83 A CB -0.430 18.553 19.000 -0.030 0.000 0.818 83 A HN 0.760 nan 8.150 nan 0.000 0.443 84 D N 0.118 120.506 120.400 -0.019 0.000 2.144 84 D HA -0.051 4.589 4.640 0.000 0.000 0.199 84 D C 2.176 178.467 176.300 -0.015 0.000 0.984 84 D CA 1.377 55.368 54.000 -0.016 0.000 0.834 84 D CB -0.410 40.377 40.800 -0.022 0.000 0.955 84 D HN 0.442 nan 8.370 nan 0.000 0.465 85 A N 0.812 123.622 122.820 -0.017 0.000 1.972 85 A HA -0.130 4.190 4.320 0.000 0.000 0.219 85 A C 2.383 179.965 177.584 -0.002 0.000 1.169 85 A CA 0.815 52.847 52.037 -0.009 0.000 0.635 85 A CB -0.647 18.351 19.000 -0.004 0.000 0.810 85 A HN 0.195 nan 8.150 nan 0.000 0.446 86 L N -0.800 120.421 121.223 -0.003 0.000 2.005 86 L HA -0.155 4.185 4.340 0.000 0.000 0.207 86 L C 2.539 179.404 176.870 -0.009 0.000 1.072 86 L CA 1.190 56.028 54.840 -0.003 0.000 0.744 86 L CB -0.733 41.323 42.059 -0.004 0.000 0.895 86 L HN 0.236 nan 8.230 nan 0.000 0.433 87 V N 0.055 119.964 119.914 -0.008 0.000 2.332 87 V HA -0.300 3.820 4.120 0.000 0.000 0.248 87 V C 2.387 178.472 176.094 -0.016 0.000 1.055 87 V CA 1.910 64.203 62.300 -0.012 0.000 1.038 87 V CB -0.541 31.278 31.823 -0.006 0.000 0.651 87 V HN 0.463 nan 8.190 nan 0.000 0.450 88 E N 0.140 120.333 120.200 -0.012 0.000 2.077 88 E HA -0.191 4.159 4.350 0.000 0.000 0.193 88 E C 2.306 178.901 176.600 -0.008 0.000 0.989 88 E CA 1.305 57.699 56.400 -0.010 0.000 0.800 88 E CB -0.345 29.351 29.700 -0.007 0.000 0.746 88 E HN 0.618 nan 8.360 nan 0.000 0.452 89 A N 1.272 124.089 122.820 -0.005 0.000 1.930 89 A HA -0.039 4.281 4.320 0.000 0.000 0.217 89 A C 2.334 179.911 177.584 -0.012 0.000 1.175 89 A CA 1.422 53.457 52.037 -0.002 0.000 0.627 89 A CB -0.455 18.547 19.000 0.003 0.000 0.815 89 A HN 0.280 nan 8.150 nan 0.000 0.443 90 A N -0.869 121.937 122.820 -0.023 0.000 2.121 90 A HA 0.069 4.389 4.320 0.000 0.000 0.218 90 A C 1.942 179.502 177.584 -0.041 0.000 1.154 90 A CA 1.373 53.386 52.037 -0.039 0.000 0.679 90 A CB -0.475 18.495 19.000 -0.050 0.000 0.795 90 A HN 0.526 nan 8.150 nan 0.000 0.458 91 M N -1.260 118.322 119.600 -0.030 0.000 2.428 91 M HA 0.252 4.732 4.480 0.000 0.000 0.239 91 M C 1.377 177.668 176.300 -0.015 0.000 1.121 91 M CA 0.083 55.365 55.300 -0.030 0.000 1.019 91 M CB -0.027 32.556 32.600 -0.028 0.000 1.485 91 M HN 0.321 nan 8.290 nan 0.000 0.484 92 M N 0.026 119.622 119.600 -0.007 0.000 2.632 92 M HA -0.001 4.479 4.480 0.000 0.000 0.256 92 M C 1.230 177.537 176.300 0.011 0.000 1.080 92 M CA 1.193 56.495 55.300 0.005 0.000 1.084 92 M CB -0.176 32.431 32.600 0.012 0.000 1.439 92 M HN 0.611 nan 8.290 nan 0.000 0.509 93 G N 0.174 108.978 108.800 0.007 0.000 2.163 93 G HA2 -0.142 3.818 3.960 0.000 0.000 0.213 93 G HA3 -0.142 3.818 3.960 0.000 0.000 0.213 93 G C 0.151 175.072 174.900 0.034 0.000 0.991 93 G CA -0.135 44.975 45.100 0.017 0.000 0.653 93 G HN 0.696 nan 8.290 nan 0.000 0.518 94 A N 0.202 123.045 122.820 0.038 0.000 2.546 94 A HA 0.463 4.783 4.320 0.000 0.000 0.243 94 A C 1.177 178.814 177.584 0.090 0.000 1.063 94 A CA 1.336 53.416 52.037 0.072 0.000 0.757 94 A CB 0.147 19.189 19.000 0.070 0.000 0.991 94 A HN 0.510 nan 8.150 nan 0.000 0.503 95 D N 1.087 121.569 120.400 0.137 0.000 2.219 95 D HA -0.049 4.591 4.640 0.000 0.000 0.205 95 D C 0.055 176.501 176.300 0.243 0.000 0.970 95 D CA 1.108 55.205 54.000 0.162 0.000 0.851 95 D CB 0.135 41.035 40.800 0.167 0.000 0.943 95 D HN 0.598 nan 8.370 nan 0.000 0.488 96 W N 0.250 121.571 121.300 0.035 0.000 2.715 96 W HA 0.451 5.111 4.660 -0.000 0.000 0.331 96 W C -1.405 175.104 176.519 -0.016 0.000 1.031 96 W CA -0.595 56.758 57.345 0.013 0.000 1.237 96 W CB 1.665 31.139 29.460 0.023 0.000 1.378 96 W HN -0.409 nan 8.180 nan 0.000 0.454 97 T N 6.623 120.879 114.554 -0.497 0.000 2.812 97 T HA 0.332 4.682 4.350 0.000 0.000 0.282 97 T C -0.675 173.532 174.700 -0.823 0.000 0.990 97 T CA -0.637 61.174 62.100 -0.482 0.000 0.960 97 T CB 1.085 69.793 68.868 -0.267 0.000 0.948 97 T HN 0.397 nan 8.240 nan 0.000 0.438 98 M N 4.147 123.324 119.600 -0.705 0.000 2.063 98 M HA 0.638 5.118 4.480 0.000 0.000 0.348 98 M C -0.246 175.877 176.300 -0.297 0.000 1.180 98 M CA -0.968 53.977 55.300 -0.591 0.000 1.059 98 M CB -0.065 32.313 32.600 -0.370 0.000 1.544 98 M HN 0.584 nan 8.290 nan 0.000 0.447 99 A N 4.815 127.477 122.820 -0.263 0.000 2.650 99 A HA 0.689 5.009 4.320 0.000 0.000 0.320 99 A C 0.628 178.144 177.584 -0.114 0.000 1.466 99 A CA -0.004 51.934 52.037 -0.164 0.000 1.099 99 A CB -0.630 18.275 19.000 -0.159 0.000 1.136 99 A HN 1.102 nan 8.150 nan 0.000 0.532 100 A N 3.006 125.777 122.820 -0.082 0.000 2.470 100 A HA 0.426 4.746 4.320 0.000 0.000 0.251 100 A C 0.407 177.971 177.584 -0.033 0.000 1.245 100 A CA -0.090 51.918 52.037 -0.048 0.000 0.932 100 A CB -0.056 18.926 19.000 -0.030 0.000 1.037 100 A HN 0.677 nan 8.150 nan 0.000 0.522 101 I N 2.481 123.030 120.570 -0.035 0.000 2.337 101 I HA 0.224 4.394 4.170 0.000 0.000 0.291 101 I C -0.071 176.036 176.117 -0.017 0.000 1.046 101 I CA -0.441 60.846 61.300 -0.022 0.000 1.324 101 I CB 0.761 38.750 38.000 -0.019 0.000 1.409 101 I HN 0.391 nan 8.210 nan 0.000 0.494 102 I N 4.065 124.628 120.570 -0.012 0.000 2.677 102 I HA 0.926 5.097 4.170 0.000 0.000 0.305 102 I C 0.677 176.797 176.117 0.004 0.000 0.988 102 I CA -0.059 61.238 61.300 -0.005 0.000 1.260 102 I CB 1.148 39.144 38.000 -0.005 0.000 1.410 102 I HN 0.733 nan 8.210 nan 0.000 0.523 103 G N 2.688 111.495 108.800 0.013 0.000 2.796 103 G HA2 -0.207 3.753 3.960 0.000 0.000 0.571 103 G HA3 -0.207 3.753 3.960 0.000 0.000 0.571 103 G C 0.368 175.299 174.900 0.052 0.000 1.370 103 G CA -0.457 44.659 45.100 0.026 0.000 0.856 103 G HN 1.025 nan 8.290 nan 0.000 0.538 104 C N 0.777 120.125 119.300 0.081 0.000 2.401 104 C HA 0.077 4.537 4.460 0.000 0.000 0.286 104 C C 3.333 178.407 174.990 0.141 0.000 1.332 104 C CA 2.108 61.233 59.018 0.179 0.000 1.795 104 C CB -1.685 26.160 27.740 0.176 0.000 1.922 104 C HN 1.428 nan 8.230 nan 0.000 0.520 105 A N -0.041 122.802 122.820 0.038 0.000 2.121 105 A HA 0.180 4.500 4.320 0.000 0.000 0.218 105 A C 2.160 179.762 177.584 0.031 0.000 1.154 105 A CA 1.716 53.757 52.037 0.006 0.000 0.679 105 A CB -0.500 18.489 19.000 -0.018 0.000 0.795 105 A HN 0.586 nan 8.150 nan 0.000 0.458 106 G N -1.292 107.533 108.800 0.040 0.000 3.159 106 G HA2 0.306 4.266 3.960 0.000 0.000 0.232 106 G HA3 0.306 4.266 3.960 0.000 0.000 0.232 106 G C 1.171 176.088 174.900 0.028 0.000 1.116 106 G CA 0.044 45.157 45.100 0.021 0.000 0.767 106 G HN 0.351 nan 8.290 nan 0.000 0.547 107 L N -0.062 121.207 121.223 0.078 0.000 2.056 107 L HA -0.017 4.323 4.340 0.000 0.000 0.207 107 L C 2.880 179.761 176.870 0.018 0.000 1.078 107 L CA 0.848 55.712 54.840 0.040 0.000 0.749 107 L CB -0.218 41.873 42.059 0.053 0.000 0.901 107 L HN 0.020 nan 8.230 nan 0.000 0.433 108 K N 0.340 120.792 120.400 0.088 0.000 2.002 108 K HA -0.140 4.180 4.320 0.000 0.000 0.209 108 K C 2.203 178.803 176.600 0.000 0.000 1.048 108 K CA 1.623 57.941 56.287 0.052 0.000 0.930 108 K CB -0.445 32.119 32.500 0.106 0.000 0.714 108 K HN 0.272 nan 8.250 nan 0.000 0.438 109 A N 0.852 123.671 122.820 -0.000 0.000 1.877 109 A HA -0.160 4.160 4.320 0.000 0.000 0.216 109 A C 2.391 179.943 177.584 -0.054 0.000 1.186 109 A CA 2.401 54.422 52.037 -0.027 0.000 0.620 109 A CB -1.072 17.913 19.000 -0.024 0.000 0.822 109 A HN 0.347 nan 8.150 nan 0.000 0.443 110 T N 0.056 114.576 114.554 -0.057 0.000 2.684 110 T HA -0.167 4.183 4.350 0.000 0.000 0.267 110 T C 1.840 176.483 174.700 -0.096 0.000 1.036 110 T CA 1.657 63.706 62.100 -0.085 0.000 1.148 110 T CB -0.407 68.412 68.868 -0.082 0.000 0.863 110 T HN 0.296 nan 8.240 nan 0.000 0.436 111 L N 1.171 122.342 121.223 -0.085 0.000 2.083 111 L HA 0.086 4.426 4.340 0.000 0.000 0.209 111 L C 2.576 179.383 176.870 -0.105 0.000 1.083 111 L CA 1.735 56.517 54.840 -0.096 0.000 0.752 111 L CB -0.987 41.018 42.059 -0.090 0.000 0.899 111 L HN 0.231 nan 8.230 nan 0.000 0.433 112 A N -0.544 122.223 122.820 -0.088 0.000 1.877 112 A HA -0.119 4.201 4.320 0.000 0.000 0.216 112 A C 2.467 179.980 177.584 -0.118 0.000 1.186 112 A CA 1.825 53.805 52.037 -0.095 0.000 0.620 112 A CB -1.198 17.764 19.000 -0.064 0.000 0.822 112 A HN 0.541 nan 8.150 nan 0.000 0.443 113 A N -0.104 122.651 122.820 -0.108 0.000 1.908 113 A HA -0.126 4.194 4.320 0.000 0.000 0.218 113 A C 2.144 179.646 177.584 -0.137 0.000 1.181 113 A CA 1.608 53.575 52.037 -0.116 0.000 0.627 113 A CB -0.648 18.277 19.000 -0.123 0.000 0.818 113 A HN 0.505 nan 8.150 nan 0.000 0.445 114 I N -0.907 119.577 120.570 -0.144 0.000 2.163 114 I HA -0.284 3.886 4.170 0.000 0.000 0.243 114 I C 2.611 178.605 176.117 -0.204 0.000 1.085 114 I CA 1.514 62.729 61.300 -0.143 0.000 1.347 114 I CB -0.289 37.639 38.000 -0.120 0.000 1.044 114 I HN 0.276 nan 8.210 nan 0.000 0.408 115 R N 0.505 120.815 120.500 -0.317 0.000 2.303 115 R HA -0.126 4.214 4.340 0.000 0.000 0.225 115 R C 1.808 177.736 176.300 -0.620 0.000 1.114 115 R CA 0.611 56.258 56.100 -0.754 0.000 1.007 115 R CB -0.094 29.857 30.300 -0.581 0.000 0.861 115 R HN 0.185 nan 8.270 nan 0.000 0.471 116 K N -0.511 119.724 120.400 -0.276 0.000 2.432 116 K HA 0.037 4.357 4.320 0.000 0.000 0.196 116 K C 1.211 177.770 176.600 -0.068 0.000 1.038 116 K CA 0.873 57.075 56.287 -0.143 0.000 0.986 116 K CB 0.209 32.656 32.500 -0.089 0.000 0.782 116 K HN 0.395 nan 8.250 nan 0.000 0.485 117 G N 1.731 110.494 108.800 -0.063 0.000 2.168 117 G HA2 -0.297 3.663 3.960 0.000 0.000 0.263 117 G HA3 -0.297 3.663 3.960 0.000 0.000 0.263 117 G C 0.582 175.504 174.900 0.035 0.000 0.977 117 G CA 0.962 46.083 45.100 0.034 0.000 0.659 117 G HN 0.213 nan 8.290 nan 0.000 0.533 118 K N -0.150 120.258 120.400 0.014 0.000 2.879 118 K HA 0.528 4.848 4.320 0.000 0.000 0.287 118 K C 0.597 177.216 176.600 0.031 0.000 0.988 118 K CA 0.070 56.383 56.287 0.044 0.000 1.528 118 K CB -0.732 31.799 32.500 0.051 0.000 2.046 118 K HN 0.093 nan 8.250 nan 0.000 0.785 119 T N 1.467 116.050 114.554 0.048 0.000 2.795 119 T HA 0.422 4.772 4.350 0.000 0.000 0.282 119 T C -0.663 173.930 174.700 -0.178 0.000 0.980 119 T CA -0.567 61.538 62.100 0.010 0.000 1.012 119 T CB 0.962 69.954 68.868 0.206 0.000 0.936 119 T HN 0.049 nan 8.240 nan 0.000 0.457 120 V N 2.983 122.751 119.914 -0.244 0.000 2.380 120 V HA 0.590 4.710 4.120 0.000 0.000 0.286 120 V C 0.220 176.080 176.094 -0.391 0.000 1.015 120 V CA -1.184 60.906 62.300 -0.351 0.000 0.834 120 V CB 1.250 32.928 31.823 -0.243 0.000 1.009 120 V HN 1.066 nan 8.190 nan 0.000 0.428 121 A N 5.409 127.887 122.820 -0.571 0.000 2.347 121 A HA 0.621 4.941 4.320 0.000 0.000 0.287 121 A C -0.524 176.880 177.584 -0.301 0.000 1.199 121 A CA -0.166 51.627 52.037 -0.407 0.000 0.851 121 A CB 0.162 18.893 19.000 -0.449 0.000 1.118 121 A HN 0.799 nan 8.150 nan 0.000 0.525 122 L N 3.544 124.640 121.223 -0.213 0.000 2.278 122 L HA 0.559 4.899 4.340 0.000 0.000 0.287 122 L C 0.888 177.702 176.870 -0.093 0.000 1.072 122 L CA 0.732 55.478 54.840 -0.157 0.000 0.819 122 L CB 1.061 43.030 42.059 -0.150 0.000 1.176 122 L HN 0.713 nan 8.230 nan 0.000 0.435 123 A N 3.851 126.622 122.820 -0.083 0.000 2.127 123 A HA 0.122 4.442 4.320 0.000 0.000 0.204 123 A C 1.023 178.591 177.584 -0.027 0.000 1.243 123 A CA -0.039 51.974 52.037 -0.039 0.000 0.887 123 A CB -0.171 18.805 19.000 -0.041 0.000 0.933 123 A HN 0.691 nan 8.150 nan 0.000 0.479 124 N N 1.415 120.087 118.700 -0.045 0.000 2.744 124 N HA 0.027 4.767 4.740 0.000 0.000 0.290 124 N C 0.449 175.943 175.510 -0.027 0.000 1.206 124 N CA 0.189 53.218 53.050 -0.034 0.000 1.119 124 N CB 0.188 38.646 38.487 -0.048 0.000 1.449 124 N HN 0.467 nan 8.380 nan 0.000 0.514 125 K N 1.256 121.657 120.400 0.003 0.000 2.097 125 K HA -0.134 4.186 4.320 0.000 0.000 0.206 125 K C 1.207 177.812 176.600 0.008 0.000 1.049 125 K CA 1.152 57.453 56.287 0.024 0.000 0.933 125 K CB 0.160 32.712 32.500 0.087 0.000 0.717 125 K HN 0.232 nan 8.250 nan 0.000 0.442 126 E N 1.169 121.375 120.200 0.010 0.000 2.187 126 E HA -0.190 4.160 4.350 0.000 0.000 0.199 126 E C 1.939 178.531 176.600 -0.013 0.000 1.004 126 E CA 1.380 57.785 56.400 0.009 0.000 0.813 126 E CB -0.378 29.330 29.700 0.013 0.000 0.736 126 E HN 0.189 nan 8.360 nan 0.000 0.468 127 S N 0.324 116.004 115.700 -0.034 0.000 2.369 127 S HA -0.200 4.270 4.470 0.000 0.000 0.225 127 S C 1.884 176.425 174.600 -0.098 0.000 1.043 127 S CA 1.362 59.523 58.200 -0.066 0.000 1.074 127 S CB -0.428 62.721 63.200 -0.084 0.000 0.962 127 S HN 0.238 nan 8.310 nan 0.000 0.433 128 L N 1.058 122.220 121.223 -0.102 0.000 2.131 128 L HA -0.093 4.247 4.340 0.000 0.000 0.210 128 L C 2.279 179.089 176.870 -0.099 0.000 1.092 128 L CA 0.721 55.476 54.840 -0.142 0.000 0.759 128 L CB -0.709 41.298 42.059 -0.086 0.000 0.903 128 L HN 0.209 nan 8.230 nan 0.000 0.435 129 V N -1.160 118.748 119.914 -0.011 0.000 2.323 129 V HA -0.200 3.920 4.120 0.000 0.000 0.244 129 V C 2.369 178.463 176.094 -0.000 0.000 1.041 129 V CA 2.055 64.378 62.300 0.038 0.000 1.025 129 V CB -0.132 31.716 31.823 0.042 0.000 0.656 129 V HN 0.370 nan 8.190 nan 0.000 0.451 130 S N -0.372 115.310 115.700 -0.030 0.000 2.456 130 S HA 0.281 4.751 4.470 0.000 0.000 0.224 130 S C 1.467 176.012 174.600 -0.090 0.000 1.035 130 S CA 0.789 58.967 58.200 -0.036 0.000 0.940 130 S CB 0.318 63.511 63.200 -0.011 0.000 0.799 130 S HN 0.593 nan 8.310 nan 0.000 0.508 131 A N 0.709 123.447 122.820 -0.137 0.000 2.594 131 A HA 0.647 4.967 4.320 0.000 0.000 0.292 131 A C 1.573 179.007 177.584 -0.252 0.000 1.026 131 A CA 0.256 52.186 52.037 -0.177 0.000 0.983 131 A CB -0.446 18.451 19.000 -0.171 0.000 1.233 131 A HN 0.353 nan 8.150 nan 0.000 0.519 132 G N 0.887 109.452 108.800 -0.391 0.000 2.529 132 G HA2 -0.120 3.840 3.960 0.000 0.000 0.219 132 G HA3 -0.120 3.840 3.960 0.000 0.000 0.219 132 G C 1.527 176.116 174.900 -0.519 0.000 1.177 132 G CA 1.531 46.221 45.100 -0.684 0.000 0.773 132 G HN 0.784 nan 8.290 nan 0.000 0.573 133 G N 0.774 109.335 108.800 -0.399 0.000 2.476 133 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 133 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 133 G C 1.838 176.657 174.900 -0.135 0.000 1.164 133 G CA 0.950 45.947 45.100 -0.172 0.000 0.768 133 G HN 0.432 nan 8.290 nan 0.000 0.560 134 L N -0.115 121.024 121.223 -0.140 0.000 1.994 134 L HA -0.102 4.238 4.340 0.000 0.000 0.208 134 L C 3.184 179.989 176.870 -0.109 0.000 1.071 134 L CA 1.000 55.773 54.840 -0.111 0.000 0.745 134 L CB -0.481 41.505 42.059 -0.121 0.000 0.892 134 L HN 0.149 nan 8.230 nan 0.000 0.431 135 M N -0.335 119.179 119.600 -0.142 0.000 2.089 135 M HA -0.244 4.236 4.480 0.000 0.000 0.257 135 M C 2.348 178.580 176.300 -0.113 0.000 1.071 135 M CA 1.842 57.062 55.300 -0.132 0.000 1.096 135 M CB -0.961 31.540 32.600 -0.165 0.000 1.330 135 M HN 0.217 nan 8.290 nan 0.000 0.403 136 I N 0.157 120.650 120.570 -0.128 0.000 2.439 136 I HA -0.212 3.958 4.170 0.000 0.000 0.251 136 I C 1.905 177.981 176.117 -0.067 0.000 1.139 136 I CA 1.153 62.391 61.300 -0.104 0.000 1.438 136 I CB -1.510 36.425 38.000 -0.109 0.000 1.085 136 I HN 0.232 nan 8.210 nan 0.000 0.427 137 D N 1.360 121.724 120.400 -0.060 0.000 2.097 137 D HA -0.096 4.544 4.640 0.000 0.000 0.197 137 D C 2.306 178.597 176.300 -0.015 0.000 0.984 137 D CA 1.598 55.574 54.000 -0.040 0.000 0.826 137 D CB -0.022 40.754 40.800 -0.040 0.000 0.973 137 D HN 0.269 nan 8.370 nan 0.000 0.460 138 A N 0.720 123.545 122.820 0.009 0.000 1.933 138 A HA -0.137 4.183 4.320 0.000 0.000 0.218 138 A C 2.543 180.207 177.584 0.133 0.000 1.175 138 A CA 1.142 53.246 52.037 0.111 0.000 0.628 138 A CB -0.731 18.311 19.000 0.070 0.000 0.814 138 A HN 0.143 nan 8.150 nan 0.000 0.444 139 V N -0.193 119.738 119.914 0.028 0.000 2.343 139 V HA -0.255 3.865 4.120 0.000 0.000 0.247 139 V C 2.657 178.763 176.094 0.020 0.000 1.051 139 V CA 2.380 64.687 62.300 0.012 0.000 1.036 139 V CB -0.741 31.055 31.823 -0.044 0.000 0.654 139 V HN 0.696 nan 8.190 nan 0.000 0.451 140 R N 0.094 120.590 120.500 -0.006 0.000 2.081 140 R HA -0.208 4.132 4.340 0.000 0.000 0.235 140 R C 2.370 178.650 176.300 -0.034 0.000 1.131 140 R CA 2.090 58.181 56.100 -0.015 0.000 0.960 140 R CB -0.312 29.972 30.300 -0.027 0.000 0.856 140 R HN 0.652 nan 8.270 nan 0.000 0.436 141 E N -0.926 119.232 120.200 -0.069 0.000 2.106 141 E HA -0.199 4.151 4.350 0.000 0.000 0.192 141 E C 0.764 177.178 176.600 -0.311 0.000 0.984 141 E CA 1.415 57.690 56.400 -0.207 0.000 0.806 141 E CB 0.111 29.629 29.700 -0.304 0.000 0.750 141 E HN 0.598 nan 8.360 nan 0.000 0.458 142 H N -1.689 117.372 119.070 -0.014 0.000 2.594 142 H HA 0.301 4.857 4.556 0.000 0.000 0.279 142 H C 0.668 175.998 175.328 0.003 0.000 1.042 142 H CA 0.394 56.438 56.048 -0.007 0.000 1.177 142 H CB 1.310 31.063 29.762 -0.015 0.000 1.524 142 H HN 0.291 nan 8.280 nan 0.000 0.537 143 G N 1.708 110.558 108.800 0.083 0.000 2.305 143 G HA2 -0.325 3.635 3.960 0.000 0.000 0.287 143 G HA3 -0.325 3.635 3.960 0.000 0.000 0.287 143 G C 0.149 175.094 174.900 0.076 0.000 1.036 143 G CA 0.558 45.701 45.100 0.072 0.000 0.887 143 G HN 0.375 nan 8.290 nan 0.000 0.505 144 T N 0.842 115.433 114.554 0.062 0.000 2.907 144 T HA 0.457 4.807 4.350 0.000 0.000 0.298 144 T C 0.766 175.465 174.700 -0.001 0.000 1.017 144 T CA 0.547 62.662 62.100 0.025 0.000 1.118 144 T CB 1.171 70.035 68.868 -0.007 0.000 0.948 144 T HN 0.221 nan 8.240 nan 0.000 0.531 145 T N 4.329 118.875 114.554 -0.013 0.000 2.811 145 T HA 0.323 4.673 4.350 0.000 0.000 0.309 145 T C 0.022 174.625 174.700 -0.162 0.000 1.005 145 T CA -0.453 61.606 62.100 -0.069 0.000 0.955 145 T CB -0.063 68.798 68.868 -0.012 0.000 0.970 145 T HN 0.351 nan 8.240 nan 0.000 0.496 146 L N 5.450 126.562 121.223 -0.185 0.000 2.260 146 L HA 0.508 4.848 4.340 0.000 0.000 0.289 146 L C -0.833 175.835 176.870 -0.336 0.000 1.057 146 L CA -0.610 54.094 54.840 -0.227 0.000 0.811 146 L CB 0.553 42.500 42.059 -0.186 0.000 1.184 146 L HN 0.513 nan 8.230 nan 0.000 0.429 147 L N 7.651 128.643 121.223 -0.385 0.000 2.342 147 L HA 0.462 4.802 4.340 0.000 0.000 0.276 147 L C -2.184 174.480 176.870 -0.343 0.000 0.997 147 L CA -1.888 52.625 54.840 -0.545 0.000 0.838 147 L CB 2.051 43.781 42.059 -0.549 0.000 1.224 147 L HN 0.424 nan 8.230 nan 0.000 0.416 148 P HA 0.044 nan 4.420 nan 0.000 0.271 148 P C 0.439 177.730 177.300 -0.015 0.000 1.226 148 P CA -0.135 62.915 63.100 -0.083 0.000 0.765 148 P CB 2.103 33.841 31.700 0.063 0.000 0.835 149 V N 2.568 122.486 119.914 0.008 0.000 2.825 149 V HA -0.073 4.047 4.120 0.000 0.000 0.246 149 V C 1.228 177.354 176.094 0.052 0.000 1.068 149 V CA 1.032 63.355 62.300 0.039 0.000 1.088 149 V CB -1.088 30.744 31.823 0.015 0.000 0.733 149 V HN 0.598 nan 8.190 nan 0.000 0.468 150 D N -0.455 119.983 120.400 0.063 0.000 2.506 150 D HA -0.083 4.557 4.640 0.000 0.000 0.234 150 D C 1.471 177.772 176.300 0.002 0.000 1.143 150 D CA 0.931 54.952 54.000 0.035 0.000 0.871 150 D CB 1.027 41.874 40.800 0.078 0.000 1.190 150 D HN -0.008 nan 8.370 nan 0.000 0.459 151 S N 1.747 117.411 115.700 -0.061 0.000 2.369 151 S HA -0.271 4.199 4.470 0.000 0.000 0.225 151 S C 1.494 176.057 174.600 -0.062 0.000 1.043 151 S CA 1.810 59.941 58.200 -0.115 0.000 1.074 151 S CB -0.368 62.718 63.200 -0.191 0.000 0.962 151 S HN 0.638 nan 8.310 nan 0.000 0.433 152 E N 0.089 120.225 120.200 -0.107 0.000 2.028 152 E HA -0.086 4.264 4.350 0.000 0.000 0.191 152 E C 1.852 178.463 176.600 0.018 0.000 0.988 152 E CA 1.608 57.963 56.400 -0.075 0.000 0.799 152 E CB -0.390 29.192 29.700 -0.197 0.000 0.755 152 E HN 0.735 nan 8.360 nan 0.000 0.447 153 H N -0.302 118.890 119.070 0.204 0.000 2.457 153 H HA 0.013 4.569 4.556 0.000 0.000 0.294 153 H C 1.876 177.408 175.328 0.341 0.000 1.064 153 H CA 0.921 57.171 56.048 0.337 0.000 1.330 153 H CB 0.089 30.028 29.762 0.295 0.000 1.395 153 H HN 0.120 nan 8.280 nan 0.000 0.541 154 N N 0.770 119.634 118.700 0.275 0.000 2.250 154 N HA -0.090 4.650 4.740 0.000 0.000 0.181 154 N C 2.037 177.662 175.510 0.192 0.000 1.017 154 N CA 0.792 53.969 53.050 0.211 0.000 0.866 154 N CB 0.076 38.627 38.487 0.106 0.000 0.985 154 N HN 0.343 nan 8.380 nan 0.000 0.429 155 A N 1.705 124.627 122.820 0.170 0.000 1.877 155 A HA -0.077 4.243 4.320 0.000 0.000 0.216 155 A C 2.269 179.950 177.584 0.163 0.000 1.186 155 A CA 0.882 53.021 52.037 0.170 0.000 0.620 155 A CB -0.677 18.447 19.000 0.207 0.000 0.822 155 A HN 0.310 nan 8.150 nan 0.000 0.443 156 I N -1.930 118.729 120.570 0.147 0.000 2.163 156 I HA -0.264 3.906 4.170 0.000 0.000 0.243 156 I C 2.367 178.503 176.117 0.032 0.000 1.085 156 I CA 1.803 63.103 61.300 0.001 0.000 1.347 156 I CB -0.403 37.471 38.000 -0.209 0.000 1.044 156 I HN 0.430 nan 8.210 nan 0.000 0.408 157 F N 1.642 121.645 119.950 0.088 0.000 2.120 157 F HA -0.294 4.233 4.527 0.000 0.000 0.300 157 F C 2.610 178.614 175.800 0.341 0.000 1.095 157 F CA 1.819 60.002 58.000 0.306 0.000 1.249 157 F CB -0.344 38.914 39.000 0.431 0.000 0.995 157 F HN 0.080 nan 8.300 nan 0.000 0.480 158 Q N -1.493 118.567 119.800 0.433 0.000 2.291 158 Q HA -0.160 4.180 4.340 0.000 0.000 0.205 158 Q C 1.790 177.936 176.000 0.243 0.000 0.970 158 Q CA 1.309 57.304 55.803 0.321 0.000 0.876 158 Q CB -0.211 28.603 28.738 0.126 0.000 0.935 158 Q HN 0.436 nan 8.270 nan 0.000 0.455 159 C N -0.655 118.755 119.300 0.183 0.000 3.038 159 C HA 0.279 4.739 4.460 0.000 0.000 0.279 159 C C 0.375 175.444 174.990 0.131 0.000 1.276 159 C CA -0.885 58.227 59.018 0.155 0.000 1.697 159 C CB -0.776 27.034 27.740 0.117 0.000 2.032 159 C HN 0.264 nan 8.230 nan 0.000 0.636 160 F N 3.880 123.726 119.950 -0.172 0.000 2.385 160 F HA 0.426 4.953 4.527 0.000 0.000 0.336 160 F C -1.964 173.576 175.800 -0.432 0.000 1.100 160 F CA -2.188 55.564 58.000 -0.414 0.000 1.116 160 F CB 1.096 39.685 39.000 -0.685 0.000 1.166 160 F HN -0.042 nan 8.300 nan 0.000 0.511 161 P HA 0.139 nan 4.420 nan 0.000 0.241 161 P C -1.338 175.874 177.300 -0.147 0.000 1.780 161 P CA -0.237 62.737 63.100 -0.210 0.000 1.111 161 P CB -0.397 31.210 31.700 -0.154 0.000 1.852 162 H N 1.274 120.447 119.070 0.171 0.000 2.897 162 H HA 0.054 4.611 4.556 0.000 0.000 0.347 162 H C 0.783 176.098 175.328 -0.021 0.000 1.068 162 H CA 0.801 56.876 56.048 0.046 0.000 1.426 162 H CB -0.172 29.509 29.762 -0.134 0.000 1.410 162 H HN 0.543 nan 8.280 nan 0.000 0.597 163 H N -0.373 118.806 119.070 0.182 0.000 3.428 163 H HA -0.164 4.392 4.556 0.000 0.000 0.204 163 H C -0.464 174.815 175.328 -0.082 0.000 1.078 163 H CA 0.825 56.911 56.048 0.065 0.000 1.183 163 H CB -1.135 28.677 29.762 0.083 0.000 1.132 163 H HN 0.685 nan 8.280 nan 0.000 0.323 164 N N 0.039 118.676 118.700 -0.105 0.000 2.639 164 N HA 0.123 4.863 4.740 0.000 0.000 0.265 164 N C 0.437 175.709 175.510 -0.398 0.000 1.689 164 N CA -0.190 52.595 53.050 -0.441 0.000 0.813 164 N CB 0.681 38.600 38.487 -0.947 0.000 1.353 164 N HN 0.280 nan 8.380 nan 0.000 0.510 165 R N 0.042 120.434 120.500 -0.179 0.000 2.127 165 R HA -0.106 4.234 4.340 0.000 0.000 0.238 165 R C 0.551 176.747 176.300 -0.172 0.000 1.134 165 R CA 1.313 57.336 56.100 -0.129 0.000 0.975 165 R CB 0.034 30.364 30.300 0.049 0.000 0.865 165 R HN 0.138 nan 8.270 nan 0.000 0.447 166 D N -0.536 119.778 120.400 -0.144 0.000 2.354 166 D HA -0.152 4.488 4.640 0.000 0.000 0.216 166 D C 0.949 177.300 176.300 0.085 0.000 0.970 166 D CA 0.931 54.906 54.000 -0.042 0.000 0.905 166 D CB -0.014 40.775 40.800 -0.019 0.000 0.903 166 D HN 0.255 nan 8.370 nan 0.000 0.508 167 Y N -0.036 120.157 120.300 -0.178 0.000 2.519 167 Y HA 0.129 4.679 4.550 0.000 0.000 0.287 167 Y C 0.799 176.485 175.900 -0.358 0.000 1.128 167 Y CA -0.392 57.596 58.100 -0.188 0.000 1.282 167 Y CB -0.497 37.890 38.460 -0.121 0.000 1.027 167 Y HN -0.209 nan 8.280 nan 0.000 0.551 168 V N 1.813 121.535 119.914 -0.320 0.000 2.488 168 V HA 0.130 4.250 4.120 0.000 0.000 0.277 168 V C 1.334 177.272 176.094 -0.260 0.000 1.046 168 V CA -0.167 61.851 62.300 -0.469 0.000 0.986 168 V CB 1.687 33.167 31.823 -0.572 0.000 0.989 168 V HN 0.155 nan 8.190 nan 0.000 0.475 169 R N 4.107 124.468 120.500 -0.232 0.000 2.128 169 R HA 0.208 4.548 4.340 0.000 0.000 0.211 169 R C 0.603 176.813 176.300 -0.150 0.000 1.067 169 R CA 0.449 56.465 56.100 -0.140 0.000 1.010 169 R CB 0.397 30.640 30.300 -0.094 0.000 0.922 169 R HN 0.854 nan 8.270 nan 0.000 0.457 170 R N -0.844 119.538 120.500 -0.196 0.000 2.709 170 R HA 0.360 4.701 4.340 0.000 0.000 0.270 170 R C -1.555 174.600 176.300 -0.240 0.000 1.038 170 R CA -0.814 55.167 56.100 -0.199 0.000 0.872 170 R CB 0.794 31.027 30.300 -0.112 0.000 1.259 170 R HN -0.048 nan 8.270 nan 0.000 0.473 171 I N 2.343 122.746 120.570 -0.278 0.000 2.436 171 I HA 0.418 4.588 4.170 0.000 0.000 0.289 171 I C -0.541 175.544 176.117 -0.053 0.000 1.010 171 I CA -0.996 60.170 61.300 -0.223 0.000 1.098 171 I CB 2.060 39.820 38.000 -0.399 0.000 1.266 171 I HN 0.445 nan 8.210 nan 0.000 0.434 172 I N 7.152 127.724 120.570 0.003 0.000 2.330 172 I HA 0.388 4.558 4.170 0.000 0.000 0.289 172 I C -0.285 175.898 176.117 0.110 0.000 1.001 172 I CA -0.464 60.875 61.300 0.064 0.000 1.193 172 I CB 1.410 39.428 38.000 0.030 0.000 1.345 172 I HN 0.366 nan 8.210 nan 0.000 0.461 173 I N 6.279 126.944 120.570 0.158 0.000 2.291 173 I HA 0.142 4.312 4.170 0.000 0.000 0.290 173 I C 0.721 176.915 176.117 0.129 0.000 1.050 173 I CA -0.364 61.030 61.300 0.157 0.000 1.245 173 I CB 1.126 39.240 38.000 0.191 0.000 1.405 173 I HN 0.601 nan 8.210 nan 0.000 0.478 174 T N 3.241 117.875 114.554 0.134 0.000 2.918 174 T HA 0.675 5.025 4.350 0.000 0.000 0.302 174 T C -0.091 174.674 174.700 0.108 0.000 1.045 174 T CA -0.721 61.473 62.100 0.158 0.000 1.114 174 T CB 1.684 70.688 68.868 0.228 0.000 0.965 174 T HN 0.657 nan 8.240 nan 0.000 0.540 175 A N 1.579 124.447 122.820 0.080 0.000 2.427 175 A HA 0.629 4.949 4.320 0.000 0.000 0.298 175 A C 1.112 178.676 177.584 -0.033 0.000 1.036 175 A CA -0.302 51.737 52.037 0.003 0.000 0.701 175 A CB 1.393 20.366 19.000 -0.045 0.000 1.250 175 A HN 1.199 nan 8.150 nan 0.000 0.412 176 S N 1.640 117.298 115.700 -0.071 0.000 2.400 176 S HA 0.196 4.666 4.470 0.000 0.000 0.232 176 S C 1.576 176.098 174.600 -0.130 0.000 1.025 176 S CA 1.978 60.108 58.200 -0.117 0.000 0.993 176 S CB -0.189 62.944 63.200 -0.112 0.000 0.808 176 S HN 2.768 nan 8.310 nan 0.000 0.478 177 G N 0.183 108.890 108.800 -0.156 0.000 2.238 177 G HA2 0.261 4.221 3.960 0.000 0.000 0.217 177 G HA3 0.261 4.221 3.960 0.000 0.000 0.217 177 G C 1.222 175.975 174.900 -0.246 0.000 0.996 177 G CA 0.256 45.224 45.100 -0.220 0.000 0.632 177 G HN 1.986 nan 8.290 nan 0.000 0.503 178 G N -0.014 108.681 108.800 -0.175 0.000 2.795 178 G HA2 0.221 4.181 3.960 0.000 0.000 0.664 178 G HA3 0.221 4.181 3.960 0.000 0.000 0.664 178 G C -0.690 174.107 174.900 -0.173 0.000 1.381 178 G CA 0.277 45.278 45.100 -0.165 0.000 0.853 178 G HN 0.881 nan 8.290 nan 0.000 0.545 179 P HA -0.013 nan 4.420 nan 0.000 0.221 179 P C 0.825 177.922 177.300 -0.339 0.000 1.145 179 P CA 1.369 64.225 63.100 -0.407 0.000 0.795 179 P CB -0.035 31.266 31.700 -0.666 0.000 0.775 180 F N -0.308 119.690 119.950 0.079 0.000 2.837 180 F HA 0.381 4.908 4.527 0.000 0.000 0.298 180 F C 2.125 178.083 175.800 0.262 0.000 1.161 180 F CA -1.149 56.931 58.000 0.134 0.000 1.353 180 F CB -0.813 38.270 39.000 0.138 0.000 0.951 180 F HN -0.201 nan 8.300 nan 0.000 0.508 181 R N 0.699 121.348 120.500 0.248 0.000 2.120 181 R HA -0.131 4.209 4.340 0.000 0.000 0.234 181 R C 1.158 177.589 176.300 0.218 0.000 1.123 181 R CA 2.009 58.219 56.100 0.185 0.000 0.975 181 R CB -0.125 30.189 30.300 0.025 0.000 0.866 181 R HN 0.326 nan 8.270 nan 0.000 0.446 182 T N -2.277 112.384 114.554 0.177 0.000 3.266 182 T HA 0.242 4.592 4.350 0.000 0.000 0.278 182 T C -0.207 174.565 174.700 0.119 0.000 1.010 182 T CA -0.600 61.577 62.100 0.129 0.000 0.909 182 T CB 0.788 69.705 68.868 0.081 0.000 1.122 182 T HN -0.090 nan 8.240 nan 0.000 0.536 183 T N 3.070 117.718 114.554 0.157 0.000 2.829 183 T HA 0.575 4.925 4.350 0.000 0.000 0.282 183 T C 0.380 175.073 174.700 -0.013 0.000 0.990 183 T CA -0.630 61.510 62.100 0.066 0.000 1.028 183 T CB 1.526 70.434 68.868 0.068 0.000 0.951 183 T HN 0.539 nan 8.240 nan 0.000 0.460 184 S N 2.817 118.485 115.700 -0.052 0.000 2.601 184 S HA 0.326 4.796 4.470 0.000 0.000 0.271 184 S C 1.501 176.024 174.600 -0.129 0.000 1.305 184 S CA -0.914 57.243 58.200 -0.072 0.000 1.022 184 S CB 0.392 63.562 63.200 -0.050 0.000 0.940 184 S HN 0.639 nan 8.310 nan 0.000 0.525 185 L N 1.373 122.517 121.223 -0.131 0.000 2.081 185 L HA -0.194 4.146 4.340 0.000 0.000 0.212 185 L C 2.937 179.739 176.870 -0.114 0.000 1.080 185 L CA 1.734 56.488 54.840 -0.142 0.000 0.754 185 L CB -0.977 41.013 42.059 -0.116 0.000 0.893 185 L HN 0.991 nan 8.230 nan 0.000 0.433 186 A N -0.603 122.163 122.820 -0.090 0.000 1.877 186 A HA -0.274 4.046 4.320 0.000 0.000 0.216 186 A C 2.260 179.789 177.584 -0.092 0.000 1.186 186 A CA 1.958 53.951 52.037 -0.073 0.000 0.620 186 A CB -0.475 18.493 19.000 -0.053 0.000 0.822 186 A HN 0.485 nan 8.150 nan 0.000 0.443 187 E N -0.862 119.266 120.200 -0.120 0.000 2.158 187 E HA -0.078 4.272 4.350 0.000 0.000 0.191 187 E C 2.007 178.458 176.600 -0.248 0.000 0.982 187 E CA 0.664 56.974 56.400 -0.149 0.000 0.823 187 E CB -0.146 29.471 29.700 -0.139 0.000 0.766 187 E HN 0.652 nan 8.360 nan 0.000 0.468 188 M N 0.166 119.576 119.600 -0.316 0.000 2.213 188 M HA -0.135 4.345 4.480 0.000 0.000 0.263 188 M C 2.360 178.538 176.300 -0.202 0.000 1.062 188 M CA 1.248 56.267 55.300 -0.469 0.000 1.105 188 M CB -0.133 32.262 32.600 -0.342 0.000 1.385 188 M HN 0.157 nan 8.290 nan 0.000 0.417 189 A N 0.087 122.851 122.820 -0.094 0.000 2.024 189 A HA -0.155 4.165 4.320 0.000 0.000 0.220 189 A C 2.133 179.720 177.584 0.005 0.000 1.164 189 A CA 2.100 54.128 52.037 -0.014 0.000 0.643 189 A CB -0.995 17.989 19.000 -0.025 0.000 0.806 189 A HN 0.595 nan 8.150 nan 0.000 0.451 190 T N -2.904 111.623 114.554 -0.046 0.000 3.086 190 T HA 0.321 4.671 4.350 0.000 0.000 0.250 190 T C 0.327 175.022 174.700 -0.008 0.000 1.074 190 T CA 0.148 62.239 62.100 -0.015 0.000 0.988 190 T CB -0.620 68.228 68.868 -0.033 0.000 0.988 190 T HN -0.010 nan 8.240 nan 0.000 0.530 191 V N 3.875 123.745 119.914 -0.073 0.000 2.673 191 V HA 0.318 4.438 4.120 0.000 0.000 0.303 191 V C 1.113 177.337 176.094 0.217 0.000 1.046 191 V CA 0.027 62.291 62.300 -0.059 0.000 1.126 191 V CB 0.441 31.994 31.823 -0.450 0.000 0.934 191 V HN 0.740 nan 8.190 nan 0.000 0.487 192 T N 2.547 117.214 114.554 0.189 0.000 2.895 192 T HA 0.414 4.764 4.350 0.000 0.000 0.283 192 T C -1.902 172.893 174.700 0.157 0.000 1.014 192 T CA -2.199 59.993 62.100 0.153 0.000 1.037 192 T CB 1.878 70.778 68.868 0.053 0.000 1.006 192 T HN 0.395 nan 8.240 nan 0.000 0.468 193 P HA -0.124 nan 4.420 nan 0.000 0.218 193 P C 1.055 178.353 177.300 -0.003 0.000 1.146 193 P CA 1.075 64.017 63.100 -0.262 0.000 0.820 193 P CB 0.112 31.477 31.700 -0.559 0.000 0.778 194 E N -1.043 119.155 120.200 -0.003 0.000 2.047 194 E HA -0.144 4.206 4.350 0.000 0.000 0.191 194 E C 2.198 178.839 176.600 0.068 0.000 0.987 194 E CA 0.968 57.384 56.400 0.027 0.000 0.799 194 E CB -0.579 29.129 29.700 0.012 0.000 0.752 194 E HN 0.089 nan 8.360 nan 0.000 0.449 195 R N 0.123 120.679 120.500 0.094 0.000 2.073 195 R HA 0.063 4.403 4.340 0.000 0.000 0.229 195 R C 2.106 178.487 176.300 0.134 0.000 1.120 195 R CA 1.140 57.307 56.100 0.112 0.000 0.967 195 R CB -0.229 30.150 30.300 0.132 0.000 0.862 195 R HN 0.224 nan 8.270 nan 0.000 0.436 196 A N 0.607 123.555 122.820 0.214 0.000 1.933 196 A HA -0.131 4.189 4.320 0.000 0.000 0.218 196 A C 2.128 179.782 177.584 0.117 0.000 1.175 196 A CA 1.838 54.003 52.037 0.214 0.000 0.628 196 A CB -0.524 18.763 19.000 0.478 0.000 0.814 196 A HN 0.305 nan 8.150 nan 0.000 0.444 197 V N -3.431 116.567 119.914 0.140 0.000 3.235 197 V HA 0.033 4.153 4.120 0.000 0.000 0.259 197 V C 0.702 176.905 176.094 0.182 0.000 1.133 197 V CA 0.183 62.550 62.300 0.111 0.000 1.128 197 V CB -0.953 30.933 31.823 0.105 0.000 0.757 197 V HN 0.393 nan 8.190 nan 0.000 0.469 198 Q N 2.704 122.585 119.800 0.133 0.000 2.485 198 Q HA 0.072 4.412 4.340 0.000 0.000 0.348 198 Q C 0.076 176.175 176.000 0.166 0.000 1.097 198 Q CA 1.464 57.333 55.803 0.109 0.000 1.079 198 Q CB -0.273 28.492 28.738 0.046 0.000 1.108 198 Q HN 1.023 nan 8.270 nan 0.000 0.400 199 H N 0.838 119.893 119.070 -0.025 0.000 2.894 199 H HA 0.692 5.248 4.556 -0.000 0.000 0.282 199 H C -2.581 172.731 175.328 -0.027 0.000 1.448 199 H CA -1.105 54.923 56.048 -0.033 0.000 1.158 199 H CB 0.223 29.966 29.762 -0.032 0.000 1.818 199 H HN 0.510 nan 8.280 nan 0.000 0.493 207 K N 0.710 121.115 120.400 0.008 0.000 2.350 207 K HA 0.429 4.749 4.320 0.000 0.000 0.196 207 K C 1.538 178.148 176.600 0.018 0.000 1.084 207 K CA 1.332 57.639 56.287 0.034 0.000 0.967 207 K CB -0.281 32.235 32.500 0.026 0.000 0.950 207 K HN 0.472 nan 8.250 nan 0.000 0.512 208 I N 0.846 121.406 120.570 -0.017 0.000 2.163 208 I HA -0.277 3.893 4.170 0.000 0.000 0.243 208 I C 1.912 178.004 176.117 -0.042 0.000 1.085 208 I CA 1.349 62.629 61.300 -0.034 0.000 1.347 208 I CB -0.392 37.572 38.000 -0.060 0.000 1.044 208 I HN 0.141 nan 8.210 nan 0.000 0.408 209 S N 0.794 116.449 115.700 -0.075 0.000 2.359 209 S HA -0.127 4.343 4.470 0.000 0.000 0.224 209 S C 1.955 176.571 174.600 0.026 0.000 1.035 209 S CA 1.188 59.345 58.200 -0.072 0.000 1.018 209 S CB -0.151 62.982 63.200 -0.112 0.000 0.876 209 S HN 0.275 nan 8.310 nan 0.000 0.448 210 I N 1.861 122.489 120.570 0.095 0.000 2.439 210 I HA -0.089 4.081 4.170 0.000 0.000 0.251 210 I C 1.708 177.906 176.117 0.136 0.000 1.139 210 I CA 1.141 62.556 61.300 0.192 0.000 1.438 210 I CB -1.349 36.799 38.000 0.247 0.000 1.085 210 I HN 0.185 nan 8.210 nan 0.000 0.427 211 D N 0.097 120.538 120.400 0.070 0.000 2.219 211 D HA -0.117 4.523 4.640 0.000 0.000 0.205 211 D C 2.347 178.672 176.300 0.042 0.000 0.970 211 D CA 1.038 55.066 54.000 0.045 0.000 0.851 211 D CB 0.112 40.927 40.800 0.024 0.000 0.943 211 D HN 0.178 nan 8.370 nan 0.000 0.488 212 S N -0.097 115.617 115.700 0.025 0.000 2.387 212 S HA -0.051 4.419 4.470 0.000 0.000 0.226 212 S C 1.983 176.592 174.600 0.015 0.000 1.026 212 S CA 1.193 59.386 58.200 -0.013 0.000 0.972 212 S CB 0.035 63.205 63.200 -0.050 0.000 0.814 212 S HN 0.218 nan 8.310 nan 0.000 0.477 213 A N 0.693 123.572 122.820 0.098 0.000 1.929 213 A HA -0.008 4.312 4.320 0.000 0.000 0.216 213 A C 2.350 180.287 177.584 0.587 0.000 1.176 213 A CA 1.976 54.151 52.037 0.230 0.000 0.628 213 A CB -1.208 17.948 19.000 0.260 0.000 0.816 213 A HN 0.731 nan 8.150 nan 0.000 0.444 214 T N -4.845 109.968 114.554 0.431 0.000 3.081 214 T HA 0.235 4.585 4.350 0.000 0.000 0.255 214 T C 0.847 175.722 174.700 0.291 0.000 1.113 214 T CA 0.765 63.069 62.100 0.340 0.000 1.082 214 T CB -0.416 68.451 68.868 -0.001 0.000 0.939 214 T HN 0.447 nan 8.240 nan 0.000 0.506 215 M N -1.331 118.347 119.600 0.130 0.000 2.921 215 M HA -0.192 4.288 4.480 0.000 0.000 0.206 215 M C 0.972 177.280 176.300 0.014 0.000 0.574 215 M CA 0.679 55.971 55.300 -0.014 0.000 0.746 215 M CB -1.664 30.838 32.600 -0.163 0.000 2.693 215 M HN 0.404 nan 8.290 nan 0.000 0.439 216 M N 1.958 121.579 119.600 0.035 0.000 2.254 216 M HA -0.062 4.418 4.480 0.000 0.000 0.265 216 M C 1.825 178.137 176.300 0.019 0.000 1.066 216 M CA 2.590 57.906 55.300 0.026 0.000 1.123 216 M CB -0.339 32.272 32.600 0.017 0.000 1.388 216 M HN 0.512 nan 8.290 nan 0.000 0.425 217 N N -0.411 118.296 118.700 0.012 0.000 2.223 217 N HA -0.204 4.536 4.740 0.000 0.000 0.185 217 N C 1.257 176.774 175.510 0.011 0.000 1.016 217 N CA 1.271 54.326 53.050 0.009 0.000 0.863 217 N CB -0.588 37.896 38.487 -0.005 0.000 0.983 217 N HN 0.296 nan 8.380 nan 0.000 0.429 218 K N 0.507 120.904 120.400 -0.004 0.000 2.167 218 K HA 0.099 4.419 4.320 0.000 0.000 0.203 218 K C 2.140 178.758 176.600 0.029 0.000 1.052 218 K CA 0.967 57.256 56.287 0.003 0.000 0.956 218 K CB -0.829 31.651 32.500 -0.034 0.000 0.735 218 K HN 0.412 nan 8.250 nan 0.000 0.451 219 G N 1.440 110.255 108.800 0.026 0.000 2.418 219 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 219 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 219 G C 1.676 176.595 174.900 0.032 0.000 1.158 219 G CA 0.471 45.592 45.100 0.034 0.000 0.771 219 G HN 0.157 nan 8.290 nan 0.000 0.545 220 L N 0.075 121.323 121.223 0.041 0.000 2.056 220 L HA -0.027 4.313 4.340 0.000 0.000 0.207 220 L C 2.839 179.766 176.870 0.094 0.000 1.078 220 L CA 1.240 56.113 54.840 0.056 0.000 0.749 220 L CB -0.485 41.607 42.059 0.054 0.000 0.901 220 L HN 0.245 nan 8.230 nan 0.000 0.433 221 E N 0.089 120.360 120.200 0.119 0.000 2.118 221 E HA -0.266 4.084 4.350 0.000 0.000 0.195 221 E C 2.108 178.868 176.600 0.268 0.000 0.992 221 E CA 1.194 57.737 56.400 0.239 0.000 0.804 221 E CB -0.171 29.600 29.700 0.119 0.000 0.741 221 E HN 0.287 nan 8.360 nan 0.000 0.458 222 L N 0.972 122.259 121.223 0.105 0.000 2.056 222 L HA -0.145 4.195 4.340 0.000 0.000 0.207 222 L C 1.998 178.782 176.870 -0.142 0.000 1.078 222 L CA 1.509 56.333 54.840 -0.027 0.000 0.749 222 L CB -0.202 41.833 42.059 -0.041 0.000 0.901 222 L HN 0.087 nan 8.230 nan 0.000 0.433 223 I N -0.320 120.211 120.570 -0.065 0.000 2.142 223 I HA -0.304 3.866 4.170 0.000 0.000 0.240 223 I C 2.419 178.535 176.117 -0.000 0.000 1.078 223 I CA 1.700 62.961 61.300 -0.065 0.000 1.343 223 I CB -0.501 37.508 38.000 0.014 0.000 1.046 223 I HN 0.343 nan 8.210 nan 0.000 0.405 224 E N 1.144 121.368 120.200 0.041 0.000 2.070 224 E HA -0.257 4.093 4.350 0.000 0.000 0.197 224 E C 2.330 178.791 176.600 -0.231 0.000 1.004 224 E CA 1.468 57.839 56.400 -0.048 0.000 0.805 224 E CB -0.316 29.334 29.700 -0.084 0.000 0.744 224 E HN 0.547 nan 8.360 nan 0.000 0.451 225 A N 1.177 123.905 122.820 -0.153 0.000 1.902 225 A HA -0.204 4.116 4.320 0.000 0.000 0.217 225 A C 2.019 179.641 177.584 0.063 0.000 1.181 225 A CA 1.261 53.345 52.037 0.079 0.000 0.623 225 A CB -0.803 18.483 19.000 0.477 0.000 0.818 225 A HN 0.351 nan 8.150 nan 0.000 0.443 226 F N 0.705 120.422 119.950 -0.389 0.000 2.120 226 F HA -0.264 4.263 4.527 0.000 0.000 0.300 226 F C 2.153 177.802 175.800 -0.251 0.000 1.095 226 F CA 2.413 60.177 58.000 -0.394 0.000 1.249 226 F CB -0.587 38.055 39.000 -0.597 0.000 0.995 226 F HN 0.455 nan 8.300 nan 0.000 0.480 227 H N -0.669 118.232 119.070 -0.282 0.000 2.403 227 H HA 0.029 4.585 4.556 0.000 0.000 0.298 227 H C 2.265 177.342 175.328 -0.419 0.000 1.059 227 H CA 1.445 57.271 56.048 -0.370 0.000 1.363 227 H CB -0.197 29.443 29.762 -0.205 0.000 1.410 227 H HN 0.263 nan 8.280 nan 0.000 0.528 228 L N -0.534 120.432 121.223 -0.428 0.000 2.056 228 L HA -0.135 4.205 4.340 0.000 0.000 0.207 228 L C 1.044 177.326 176.870 -0.980 0.000 1.078 228 L CA 1.116 55.478 54.840 -0.797 0.000 0.749 228 L CB -0.080 41.223 42.059 -1.261 0.000 0.901 228 L HN 0.272 nan 8.230 nan 0.000 0.433 229 F N -1.404 118.424 119.950 -0.204 0.000 2.721 229 F HA 0.133 4.660 4.527 0.000 0.000 0.301 229 F C 0.764 176.474 175.800 -0.150 0.000 1.096 229 F CA -0.623 57.181 58.000 -0.327 0.000 1.308 229 F CB -0.147 38.625 39.000 -0.381 0.000 1.086 229 F HN -0.023 nan 8.300 nan 0.000 0.587 230 Q N 0.917 120.647 119.800 -0.116 0.000 2.439 230 Q HA -0.215 4.125 4.340 0.000 0.000 0.325 230 Q C -0.369 175.632 176.000 0.003 0.000 1.372 230 Q CA 0.747 56.451 55.803 -0.165 0.000 0.909 230 Q CB -1.997 26.676 28.738 -0.108 0.000 1.167 230 Q HN 0.485 nan 8.270 nan 0.000 0.418 231 I N 0.276 120.927 120.570 0.134 0.000 2.646 231 I HA 0.342 4.512 4.170 0.000 0.000 0.299 231 I C -2.034 174.307 176.117 0.374 0.000 1.036 231 I CA -2.590 58.840 61.300 0.217 0.000 1.074 231 I CB 2.105 40.198 38.000 0.155 0.000 1.258 231 I HN -0.143 nan 8.210 nan 0.000 0.430 232 P HA 0.054 nan 4.420 nan 0.000 0.264 232 P C 0.749 178.313 177.300 0.441 0.000 1.183 232 P CA 0.111 63.404 63.100 0.321 0.000 0.763 232 P CB 0.517 32.316 31.700 0.166 0.000 0.807 233 L N 2.535 124.004 121.223 0.410 0.000 2.129 233 L HA -0.233 4.107 4.340 0.000 0.000 0.212 233 L C 2.150 179.203 176.870 0.305 0.000 1.087 233 L CA 1.505 56.538 54.840 0.322 0.000 0.757 233 L CB -0.681 41.340 42.059 -0.064 0.000 0.896 233 L HN 0.507 nan 8.230 nan 0.000 0.434 234 E N 0.362 120.669 120.200 0.179 0.000 2.472 234 E HA -0.200 4.150 4.350 0.000 0.000 0.200 234 E C 1.372 178.035 176.600 0.105 0.000 1.046 234 E CA 0.825 57.293 56.400 0.114 0.000 0.871 234 E CB -0.258 29.479 29.700 0.061 0.000 0.806 234 E HN 0.524 nan 8.360 nan 0.000 0.533 235 K N 0.028 120.497 120.400 0.114 0.000 2.393 235 K HA 0.163 4.483 4.320 0.000 0.000 0.193 235 K C -0.156 176.366 176.600 -0.131 0.000 1.026 235 K CA -0.103 56.160 56.287 -0.040 0.000 1.064 235 K CB 0.179 32.602 32.500 -0.128 0.000 0.833 235 K HN -0.002 nan 8.250 nan 0.000 0.521 236 F N 1.784 121.781 119.950 0.079 0.000 2.385 236 F HA 0.225 4.752 4.527 0.000 0.000 0.336 236 F C 0.320 176.170 175.800 0.083 0.000 1.100 236 F CA -0.472 57.583 58.000 0.092 0.000 1.116 236 F CB 1.144 40.217 39.000 0.123 0.000 1.166 236 F HN -0.167 nan 8.300 nan 0.000 0.511 237 E N 3.018 123.370 120.200 0.254 0.000 2.340 237 E HA 0.514 4.864 4.350 0.000 0.000 0.273 237 E C -1.257 175.460 176.600 0.194 0.000 0.891 237 E CA -0.804 55.714 56.400 0.196 0.000 0.757 237 E CB 3.038 32.809 29.700 0.119 0.000 1.231 237 E HN 0.413 nan 8.360 nan 0.000 0.439 238 I N 2.716 123.396 120.570 0.184 0.000 2.354 238 I HA 0.282 4.452 4.170 0.000 0.000 0.292 238 I C -1.013 175.168 176.117 0.107 0.000 0.989 238 I CA -0.805 60.574 61.300 0.132 0.000 1.188 238 I CB 1.073 39.126 38.000 0.087 0.000 1.342 238 I HN 0.213 nan 8.210 nan 0.000 0.457 239 L N 7.944 129.232 121.223 0.108 0.000 2.356 239 L HA 0.523 4.863 4.340 0.000 0.000 0.277 239 L C -0.700 176.252 176.870 0.138 0.000 0.996 239 L CA -0.481 54.437 54.840 0.130 0.000 0.822 239 L CB 1.827 43.977 42.059 0.152 0.000 1.256 239 L HN 0.255 nan 8.230 nan 0.000 0.413 240 V N 4.835 124.819 119.914 0.116 0.000 2.488 240 V HA 0.270 4.390 4.120 0.000 0.000 0.277 240 V C -0.794 175.391 176.094 0.151 0.000 1.046 240 V CA -0.215 62.130 62.300 0.075 0.000 0.986 240 V CB 0.721 32.550 31.823 0.009 0.000 0.989 240 V HN 0.860 nan 8.190 nan 0.000 0.475 241 H N 7.013 126.063 119.070 -0.033 0.000 3.021 241 H HA 0.393 4.949 4.556 0.000 0.000 0.293 241 H C -2.479 172.759 175.328 -0.151 0.000 1.244 241 H CA -1.715 54.238 56.048 -0.158 0.000 1.596 241 H CB 1.997 31.710 29.762 -0.082 0.000 1.720 241 H HN 0.298 nan 8.280 nan 0.000 0.537 242 P HA -0.248 nan 4.420 nan 0.000 0.216 242 P C 1.255 178.303 177.300 -0.420 0.000 1.167 242 P CA 1.598 64.513 63.100 -0.309 0.000 0.914 242 P CB 0.445 32.020 31.700 -0.209 0.000 0.793 243 Q N -1.013 118.435 119.800 -0.587 0.000 2.248 243 Q HA -0.104 4.236 4.340 0.000 0.000 0.208 243 Q C 1.074 176.823 176.000 -0.418 0.000 0.984 243 Q CA 1.505 57.032 55.803 -0.459 0.000 0.875 243 Q CB -1.081 27.439 28.738 -0.364 0.000 0.910 243 Q HN 0.089 nan 8.270 nan 0.000 0.433 244 S N -1.802 113.517 115.700 -0.634 0.000 3.561 244 S HA -0.165 4.305 4.470 0.000 0.000 0.318 244 S C 0.935 175.547 174.600 0.019 0.000 1.181 244 S CA 0.561 58.653 58.200 -0.179 0.000 0.916 244 S CB -2.027 61.131 63.200 -0.069 0.000 0.966 244 S HN 0.437 nan 8.310 nan 0.000 0.550 245 V N -2.131 117.818 119.914 0.058 0.000 2.599 245 V HA 0.312 4.432 4.120 0.000 0.000 0.245 245 V C 0.955 176.941 176.094 -0.181 0.000 1.046 245 V CA 0.766 63.061 62.300 -0.009 0.000 1.065 245 V CB -0.221 31.595 31.823 -0.012 0.000 0.703 245 V HN 0.555 nan 8.190 nan 0.000 0.464 246 I N 1.308 121.932 120.570 0.089 0.000 2.352 246 I HA 0.263 4.433 4.170 0.000 0.000 0.290 246 I C 1.111 177.231 176.117 0.004 0.000 1.036 246 I CA -0.063 61.202 61.300 -0.059 0.000 1.336 246 I CB 0.931 38.916 38.000 -0.025 0.000 1.407 246 I HN 0.249 nan 8.210 nan 0.000 0.497 247 H N 3.132 122.276 119.070 0.123 0.000 2.548 247 H HA 0.258 4.814 4.556 0.000 0.000 0.265 247 H C 0.230 175.609 175.328 0.085 0.000 0.969 247 H CA -0.124 55.981 56.048 0.095 0.000 1.155 247 H CB 0.469 30.272 29.762 0.068 0.000 1.394 247 H HN 0.590 nan 8.280 nan 0.000 0.570 248 S N -0.516 115.283 115.700 0.164 0.000 2.716 248 S HA 0.210 4.680 4.470 0.000 0.000 0.277 248 S C -1.606 173.041 174.600 0.080 0.000 0.874 248 S CA -0.862 57.410 58.200 0.121 0.000 1.049 248 S CB 0.497 63.771 63.200 0.124 0.000 1.319 248 S HN 0.175 nan 8.310 nan 0.000 0.457 249 M N 1.380 121.009 119.600 0.049 0.000 2.664 249 M HA 0.755 5.235 4.480 0.000 0.000 0.279 249 M C -1.533 174.757 176.300 -0.016 0.000 1.275 249 M CA -0.916 54.396 55.300 0.021 0.000 0.829 249 M CB 2.212 34.812 32.600 -0.000 0.000 1.727 249 M HN 0.332 nan 8.290 nan 0.000 0.459 250 V N 0.622 120.523 119.914 -0.021 0.000 2.567 250 V HA 0.332 4.452 4.120 0.000 0.000 0.298 250 V C -0.952 175.109 176.094 -0.055 0.000 1.047 250 V CA -0.611 61.624 62.300 -0.108 0.000 0.880 250 V CB 1.833 33.553 31.823 -0.172 0.000 1.009 250 V HN 0.857 nan 8.190 nan 0.000 0.429 251 E N 3.244 123.376 120.200 -0.112 0.000 2.216 251 E HA 0.529 4.879 4.350 0.000 0.000 0.279 251 E C -1.436 175.102 176.600 -0.102 0.000 0.997 251 E CA -0.429 55.955 56.400 -0.026 0.000 0.817 251 E CB 1.172 30.842 29.700 -0.050 0.000 1.096 251 E HN 0.572 nan 8.360 nan 0.000 0.393 252 Y N 2.387 122.613 120.300 -0.123 0.000 2.545 252 Y HA 0.164 4.714 4.550 0.000 0.000 0.324 252 Y C 1.340 177.172 175.900 -0.113 0.000 1.220 252 Y CA -0.642 57.382 58.100 -0.128 0.000 1.290 252 Y CB 0.641 39.020 38.460 -0.135 0.000 1.355 252 Y HN 0.518 nan 8.280 nan 0.000 0.516 253 L N 0.086 121.334 121.223 0.041 0.000 2.191 253 L HA -0.181 4.159 4.340 0.000 0.000 0.212 253 L C 0.998 177.854 176.870 -0.023 0.000 1.103 253 L CA 1.720 56.550 54.840 -0.018 0.000 0.769 253 L CB -0.562 41.469 42.059 -0.047 0.000 0.908 253 L HN 0.704 nan 8.230 nan 0.000 0.438 254 D N -0.871 119.516 120.400 -0.022 0.000 2.336 254 D HA 0.088 4.728 4.640 0.000 0.000 0.229 254 D C 1.469 177.749 176.300 -0.034 0.000 1.061 254 D CA 0.730 54.703 54.000 -0.045 0.000 0.875 254 D CB 0.188 40.943 40.800 -0.075 0.000 0.904 254 D HN 0.267 nan 8.370 nan 0.000 0.525 255 G N -0.221 108.571 108.800 -0.014 0.000 2.195 255 G HA2 -0.304 3.656 3.960 0.000 0.000 0.246 255 G HA3 -0.304 3.656 3.960 0.000 0.000 0.246 255 G C 0.445 175.336 174.900 -0.016 0.000 0.984 255 G CA 0.163 45.252 45.100 -0.019 0.000 0.633 255 G HN 0.617 nan 8.290 nan 0.000 0.525 256 S N 0.547 116.237 115.700 -0.016 0.000 2.516 256 S HA 0.549 5.019 4.470 0.000 0.000 0.282 256 S C 0.472 175.088 174.600 0.026 0.000 1.286 256 S CA -0.266 57.908 58.200 -0.042 0.000 1.066 256 S CB -0.003 63.118 63.200 -0.132 0.000 0.884 256 S HN 0.435 nan 8.310 nan 0.000 0.491 257 I N 5.985 126.556 120.570 0.001 0.000 2.362 257 I HA 0.337 4.507 4.170 0.000 0.000 0.289 257 I C -0.479 175.650 176.117 0.020 0.000 0.994 257 I CA -0.614 60.705 61.300 0.032 0.000 1.158 257 I CB 1.438 39.427 38.000 -0.019 0.000 1.315 257 I HN 0.466 nan 8.210 nan 0.000 0.451 258 L N 6.126 127.395 121.223 0.076 0.000 2.309 258 L HA 0.776 5.116 4.340 0.000 0.000 0.282 258 L C 0.080 176.983 176.870 0.055 0.000 1.036 258 L CA -0.429 54.443 54.840 0.054 0.000 0.806 258 L CB 1.660 43.772 42.059 0.088 0.000 1.220 258 L HN 0.647 nan 8.230 nan 0.000 0.429 259 A N 2.966 125.811 122.820 0.042 0.000 2.435 259 A HA 0.615 4.935 4.320 0.000 0.000 0.304 259 A C -1.229 176.393 177.584 0.064 0.000 1.064 259 A CA -0.554 51.510 52.037 0.046 0.000 0.727 259 A CB 2.095 21.110 19.000 0.024 0.000 1.284 259 A HN 0.574 nan 8.150 nan 0.000 0.415 260 Q N 1.764 121.610 119.800 0.076 0.000 2.325 260 Q HA 0.641 4.981 4.340 0.000 0.000 0.262 260 Q C -1.402 174.615 176.000 0.028 0.000 0.968 260 Q CA -0.110 55.752 55.803 0.098 0.000 0.877 260 Q CB 0.884 29.710 28.738 0.148 0.000 1.253 260 Q HN 0.687 nan 8.270 nan 0.000 0.448 261 I N 1.270 121.850 120.570 0.016 0.000 3.002 261 I HA 0.880 5.050 4.170 0.000 0.000 0.310 261 I C 0.370 176.462 176.117 -0.042 0.000 1.087 261 I CA -0.904 60.320 61.300 -0.128 0.000 1.017 261 I CB 2.566 40.591 38.000 0.042 0.000 1.226 261 I HN 0.740 nan 8.210 nan 0.000 0.443 262 G N 1.218 109.949 108.800 -0.115 0.000 2.341 262 G HA2 0.248 4.208 3.960 0.000 0.000 0.293 262 G HA3 0.248 4.208 3.960 0.000 0.000 0.293 262 G C -1.061 173.913 174.900 0.123 0.000 1.298 262 G CA -0.320 44.825 45.100 0.075 0.000 0.868 262 G HN 0.779 nan 8.290 nan 0.000 0.540 263 S N -0.053 115.709 115.700 0.104 0.000 2.617 263 S HA 0.601 5.071 4.470 0.000 0.000 0.259 263 S C -1.172 173.502 174.600 0.123 0.000 1.301 263 S CA -0.148 58.097 58.200 0.076 0.000 0.984 263 S CB 1.741 64.962 63.200 0.035 0.000 0.954 263 S HN 0.651 nan 8.310 nan 0.000 0.572 264 P HA 0.110 nan 4.420 nan 0.000 0.253 264 P C -0.271 177.025 177.300 -0.007 0.000 1.260 264 P CA 0.013 63.124 63.100 0.019 0.000 0.800 264 P CB -0.264 31.444 31.700 0.014 0.000 1.162 265 D N 1.017 121.426 120.400 0.015 0.000 2.412 265 D HA -0.018 4.622 4.640 0.000 0.000 0.257 265 D C 1.309 177.615 176.300 0.011 0.000 1.217 265 D CA 0.070 54.080 54.000 0.018 0.000 0.897 265 D CB 0.710 41.529 40.800 0.032 0.000 1.132 265 D HN -0.165 nan 8.370 nan 0.000 0.493 266 M N 3.824 123.429 119.600 0.009 0.000 2.446 266 M HA -0.104 4.376 4.480 0.000 0.000 0.263 266 M C 1.774 178.097 176.300 0.038 0.000 1.066 266 M CA 0.980 56.287 55.300 0.011 0.000 1.087 266 M CB -0.561 32.049 32.600 0.016 0.000 1.406 266 M HN 0.416 nan 8.290 nan 0.000 0.459 267 R N -1.102 119.425 120.500 0.045 0.000 2.237 267 R HA -0.063 4.277 4.340 0.000 0.000 0.219 267 R C 2.000 178.344 176.300 0.073 0.000 1.080 267 R CA 1.287 57.420 56.100 0.056 0.000 0.995 267 R CB -0.341 29.987 30.300 0.047 0.000 0.875 267 R HN 0.354 nan 8.270 nan 0.000 0.462 268 T N 1.451 116.049 114.554 0.073 0.000 2.639 268 T HA -0.071 4.279 4.350 0.000 0.000 0.261 268 T C -1.028 173.752 174.700 0.134 0.000 1.053 268 T CA 1.209 63.369 62.100 0.101 0.000 1.158 268 T CB -0.890 68.036 68.868 0.096 0.000 0.863 268 T HN 0.226 nan 8.240 nan 0.000 0.413 269 P HA -0.001 nan 4.420 nan 0.000 0.215 269 P C 1.568 178.982 177.300 0.191 0.000 1.153 269 P CA 1.162 64.347 63.100 0.141 0.000 0.853 269 P CB -0.262 31.478 31.700 0.066 0.000 0.788 270 I N -0.060 120.594 120.570 0.140 0.000 2.226 270 I HA -0.158 4.012 4.170 0.000 0.000 0.245 270 I C 2.745 178.951 176.117 0.149 0.000 1.100 270 I CA 1.759 63.153 61.300 0.157 0.000 1.374 270 I CB -1.291 36.784 38.000 0.124 0.000 1.057 270 I HN 0.004 nan 8.210 nan 0.000 0.413 271 G N -0.073 108.800 108.800 0.122 0.000 2.418 271 G HA2 -0.340 3.620 3.960 0.000 0.000 0.217 271 G HA3 -0.340 3.620 3.960 0.000 0.000 0.217 271 G C 1.454 176.435 174.900 0.135 0.000 1.158 271 G CA 1.317 46.472 45.100 0.091 0.000 0.771 271 G HN 0.448 nan 8.290 nan 0.000 0.545 272 H N 1.331 120.473 119.070 0.121 0.000 2.267 272 H HA -0.169 4.387 4.556 0.000 0.000 0.297 272 H C 2.813 178.266 175.328 0.208 0.000 1.080 272 H CA 3.184 59.337 56.048 0.175 0.000 1.278 272 H CB -0.674 29.199 29.762 0.184 0.000 1.365 272 H HN 0.322 nan 8.280 nan 0.000 0.489 273 T N -1.281 113.322 114.554 0.082 0.000 2.849 273 T HA -0.165 4.185 4.350 0.000 0.000 0.270 273 T C 2.014 176.873 174.700 0.264 0.000 1.066 273 T CA 1.343 63.499 62.100 0.094 0.000 1.130 273 T CB -0.519 68.470 68.868 0.202 0.000 0.864 273 T HN 0.277 nan 8.240 nan 0.000 0.481 274 L N 0.927 122.186 121.223 0.060 0.000 2.179 274 L HA 0.510 4.850 4.340 0.000 0.000 0.208 274 L C 2.580 179.276 176.870 -0.290 0.000 1.096 274 L CA 1.426 55.992 54.840 -0.458 0.000 0.779 274 L CB -0.893 40.816 42.059 -0.582 0.000 0.922 274 L HN 0.352 nan 8.230 nan 0.000 0.443 275 A N -1.968 120.813 122.820 -0.065 0.000 2.169 275 A HA 0.002 4.322 4.320 0.000 0.000 0.210 275 A C 0.694 178.298 177.584 0.033 0.000 1.168 275 A CA -0.430 51.605 52.037 -0.004 0.000 0.813 275 A CB -0.893 18.120 19.000 0.021 0.000 0.861 275 A HN 0.479 nan 8.150 nan 0.000 0.481 276 W N 2.679 123.899 121.300 -0.132 0.000 2.409 276 W HA 0.083 4.743 4.660 -0.000 0.000 0.338 276 W C -1.346 175.164 176.519 -0.014 0.000 1.273 276 W CA -0.209 57.071 57.345 -0.108 0.000 1.299 276 W CB 0.749 30.083 29.460 -0.211 0.000 1.192 276 W HN 0.159 nan 8.180 nan 0.000 0.565 277 P HA -0.028 nan 4.420 nan 0.000 0.245 277 P C -0.567 176.448 177.300 -0.474 0.000 1.212 277 P CA 0.952 63.309 63.100 -1.239 0.000 0.774 277 P CB 0.263 31.200 31.700 -1.272 0.000 0.999 278 K N 0.096 120.355 120.400 -0.235 0.000 2.177 278 K HA 0.446 4.766 4.320 0.000 0.000 0.238 278 K C 0.622 177.210 176.600 -0.021 0.000 1.015 278 K CA -0.836 55.388 56.287 -0.104 0.000 0.922 278 K CB 1.155 33.609 32.500 -0.078 0.000 1.127 278 K HN -0.161 nan 8.250 nan 0.000 0.469 279 R N 0.937 121.448 120.500 0.019 0.000 2.787 279 R HA 0.524 4.864 4.340 0.000 0.000 0.271 279 R C -0.191 176.137 176.300 0.047 0.000 0.993 279 R CA -0.676 55.464 56.100 0.068 0.000 0.993 279 R CB 1.667 32.022 30.300 0.093 0.000 1.155 279 R HN 0.770 nan 8.270 nan 0.000 0.486 280 M N -1.219 118.418 119.600 0.062 0.000 2.618 280 M HA 0.521 5.001 4.480 0.000 0.000 0.281 280 M C -0.610 175.723 176.300 0.055 0.000 1.267 280 M CA -1.008 54.320 55.300 0.047 0.000 0.845 280 M CB 2.313 34.940 32.600 0.044 0.000 1.732 280 M HN 0.069 nan 8.290 nan 0.000 0.461 281 E N 2.474 122.700 120.200 0.043 0.000 2.354 281 E HA 0.407 4.757 4.350 0.000 0.000 0.269 281 E C -0.644 175.983 176.600 0.045 0.000 1.036 281 E CA 0.422 56.848 56.400 0.043 0.000 0.876 281 E CB 1.579 31.298 29.700 0.032 0.000 1.009 281 E HN 0.763 nan 8.360 nan 0.000 0.416 282 T N -0.700 113.883 114.554 0.048 0.000 2.933 282 T HA 0.348 4.698 4.350 0.000 0.000 0.305 282 T C -2.161 172.564 174.700 0.042 0.000 1.092 282 T CA -1.580 60.547 62.100 0.045 0.000 1.008 282 T CB 1.901 70.802 68.868 0.055 0.000 1.102 282 T HN 0.120 nan 8.240 nan 0.000 0.469 283 P HA 0.143 nan 4.420 nan 0.000 0.242 283 P C 0.716 178.037 177.300 0.035 0.000 1.198 283 P CA -0.001 63.118 63.100 0.031 0.000 0.756 283 P CB -0.706 31.009 31.700 0.025 0.000 0.911 284 A N 0.901 123.746 122.820 0.042 0.000 2.587 284 A HA -0.083 4.237 4.320 0.000 0.000 0.233 284 A C 0.545 178.155 177.584 0.043 0.000 1.049 284 A CA 0.066 52.130 52.037 0.046 0.000 0.754 284 A CB -0.310 18.725 19.000 0.059 0.000 0.977 284 A HN 0.270 nan 8.150 nan 0.000 0.509 285 E N 1.550 121.772 120.200 0.037 0.000 2.366 285 E HA 0.267 4.617 4.350 0.000 0.000 0.266 285 E C -0.521 176.101 176.600 0.037 0.000 1.051 285 E CA -0.230 56.188 56.400 0.031 0.000 0.884 285 E CB 0.508 30.220 29.700 0.020 0.000 1.006 285 E HN 0.563 nan 8.360 nan 0.000 0.417 286 S N 3.954 119.677 115.700 0.038 0.000 2.416 286 S HA 0.144 4.614 4.470 0.000 0.000 0.287 286 S C 0.107 174.722 174.600 0.026 0.000 1.139 286 S CA -0.489 57.742 58.200 0.051 0.000 1.058 286 S CB 0.257 63.496 63.200 0.065 0.000 0.967 286 S HN 0.482 nan 8.310 nan 0.000 0.495 287 L N 3.971 125.190 121.223 -0.008 0.000 2.628 287 L HA -0.027 4.313 4.340 0.000 0.000 0.274 287 L C 0.244 177.042 176.870 -0.120 0.000 1.209 287 L CA 0.369 55.124 54.840 -0.142 0.000 0.930 287 L CB 0.271 42.132 42.059 -0.331 0.000 1.183 287 L HN 0.572 nan 8.230 nan 0.000 0.492 288 D N 5.093 125.430 120.400 -0.104 0.000 2.428 288 D HA 0.047 4.687 4.640 0.000 0.000 0.221 288 D C 0.741 177.022 176.300 -0.032 0.000 1.123 288 D CA -0.278 53.725 54.000 0.005 0.000 0.869 288 D CB 0.643 41.452 40.800 0.014 0.000 1.032 288 D HN 0.368 nan 8.370 nan 0.000 0.506 289 F N 1.440 121.401 119.950 0.019 0.000 2.451 289 F HA -0.104 4.423 4.527 0.000 0.000 0.299 289 F C 2.445 178.255 175.800 0.017 0.000 1.101 289 F CA 0.728 58.740 58.000 0.020 0.000 1.436 289 F CB -0.143 38.869 39.000 0.021 0.000 1.074 289 F HN 0.313 nan 8.300 nan 0.000 0.553 290 T N -0.688 113.971 114.554 0.174 0.000 2.896 290 T HA -0.089 4.261 4.350 0.000 0.000 0.263 290 T C 1.977 176.713 174.700 0.060 0.000 1.050 290 T CA 0.847 63.010 62.100 0.104 0.000 1.140 290 T CB -0.007 68.909 68.868 0.081 0.000 0.877 290 T HN 0.036 nan 8.240 nan 0.000 0.457 291 K N 1.138 121.560 120.400 0.037 0.000 2.296 291 K HA 0.186 4.506 4.320 0.000 0.000 0.200 291 K C 2.105 178.705 176.600 -0.001 0.000 1.048 291 K CA 0.379 56.674 56.287 0.012 0.000 0.966 291 K CB -0.574 31.925 32.500 -0.001 0.000 0.754 291 K HN 0.262 nan 8.250 nan 0.000 0.466 292 L N 0.861 122.079 121.223 -0.008 0.000 2.072 292 L HA -0.031 4.309 4.340 0.000 0.000 0.205 292 L C 1.439 178.316 176.870 0.012 0.000 1.079 292 L CA 1.472 56.297 54.840 -0.024 0.000 0.752 292 L CB 0.035 42.050 42.059 -0.073 0.000 0.906 292 L HN 0.122 nan 8.230 nan 0.000 0.436 293 R N -1.146 119.384 120.500 0.050 0.000 1.396 293 R HA -0.276 4.065 4.340 0.000 0.000 0.053 293 R C 0.634 176.971 176.300 0.063 0.000 0.951 293 R CA 2.252 58.386 56.100 0.056 0.000 1.960 293 R CB -1.195 29.125 30.300 0.032 0.000 0.309 293 R HN 0.614 nan 8.270 nan 0.000 0.719 294 Q N -0.296 119.529 119.800 0.041 0.000 2.413 294 Q HA 0.691 5.031 4.340 0.000 0.000 0.276 294 Q C -1.019 174.997 176.000 0.026 0.000 1.099 294 Q CA -0.420 55.407 55.803 0.040 0.000 0.814 294 Q CB 2.200 30.950 28.738 0.019 0.000 1.379 294 Q HN 0.149 nan 8.270 nan 0.000 0.436 295 M N 2.094 121.715 119.600 0.035 0.000 2.327 295 M HA 0.436 4.916 4.480 0.000 0.000 0.298 295 M C -1.646 174.543 176.300 -0.185 0.000 1.065 295 M CA -0.673 54.611 55.300 -0.026 0.000 0.916 295 M CB 2.039 34.682 32.600 0.072 0.000 1.630 295 M HN 0.487 nan 8.290 nan 0.000 0.442 296 D N 2.636 122.820 120.400 -0.360 0.000 2.342 296 D HA 0.673 5.313 4.640 0.000 0.000 0.243 296 D C -1.433 174.493 176.300 -0.625 0.000 1.019 296 D CA -0.010 53.792 54.000 -0.330 0.000 0.864 296 D CB 2.349 43.069 40.800 -0.134 0.000 1.315 296 D HN 0.274 nan 8.370 nan 0.000 0.468 297 F N 0.559 120.574 119.950 0.108 0.000 2.578 297 F HA 0.328 4.855 4.527 0.000 0.000 0.311 297 F C 0.330 176.166 175.800 0.060 0.000 1.094 297 F CA -0.877 57.176 58.000 0.088 0.000 0.923 297 F CB 2.182 41.206 39.000 0.039 0.000 1.230 297 F HN 0.219 nan 8.300 nan 0.000 0.450 298 E N 1.086 121.422 120.200 0.228 0.000 2.430 298 E HA 0.822 5.172 4.350 0.000 0.000 0.279 298 E C -1.737 174.938 176.600 0.124 0.000 1.003 298 E CA -1.496 54.991 56.400 0.145 0.000 0.801 298 E CB 2.003 31.761 29.700 0.097 0.000 1.313 298 E HN 0.676 nan 8.360 nan 0.000 0.459 299 A N 1.711 124.593 122.820 0.104 0.000 2.340 299 A HA 0.531 4.851 4.320 0.000 0.000 0.268 299 A C -2.045 175.579 177.584 0.066 0.000 1.100 299 A CA -1.205 50.891 52.037 0.099 0.000 0.803 299 A CB -0.191 18.878 19.000 0.114 0.000 1.043 299 A HN 0.542 nan 8.150 nan 0.000 0.488 300 P HA 0.111 nan 4.420 nan 0.000 0.275 300 P C -1.067 176.204 177.300 -0.048 0.000 1.228 300 P CA -0.189 62.850 63.100 -0.101 0.000 0.786 300 P CB 0.795 32.330 31.700 -0.275 0.000 0.927 301 D N 1.931 122.361 120.400 0.050 0.000 2.456 301 D HA 0.073 4.713 4.640 0.000 0.000 0.219 301 D C 0.520 176.918 176.300 0.164 0.000 1.126 301 D CA -0.454 53.647 54.000 0.169 0.000 0.890 301 D CB 0.082 41.036 40.800 0.255 0.000 1.025 301 D HN 0.225 nan 8.370 nan 0.000 0.511 302 Y N 1.811 122.208 120.300 0.162 0.000 2.497 302 Y HA -0.093 4.457 4.550 0.000 0.000 0.292 302 Y C 2.080 178.037 175.900 0.096 0.000 1.137 302 Y CA 0.887 59.067 58.100 0.133 0.000 1.285 302 Y CB 0.311 38.822 38.460 0.084 0.000 0.991 302 Y HN 0.471 nan 8.280 nan 0.000 0.556 303 E N -0.524 119.791 120.200 0.192 0.000 2.122 303 E HA -0.071 4.279 4.350 0.000 0.000 0.190 303 E C 1.983 178.578 176.600 -0.008 0.000 0.977 303 E CA 0.475 56.928 56.400 0.088 0.000 0.820 303 E CB 0.004 29.742 29.700 0.064 0.000 0.770 303 E HN 0.401 nan 8.360 nan 0.000 0.462 304 R N -0.327 120.135 120.500 -0.063 0.000 2.240 304 R HA 0.081 4.421 4.340 0.000 0.000 0.203 304 R C -0.020 175.853 176.300 -0.712 0.000 1.011 304 R CA 0.482 56.360 56.100 -0.370 0.000 1.007 304 R CB 0.360 30.401 30.300 -0.432 0.000 0.911 304 R HN 0.030 nan 8.270 nan 0.000 0.468 305 F N 0.652 120.614 119.950 0.019 0.000 2.584 305 F HA 0.292 4.819 4.527 0.000 0.000 0.328 305 F C -1.689 174.118 175.800 0.011 0.000 1.407 305 F CA -2.206 55.797 58.000 0.005 0.000 1.145 305 F CB 1.650 40.633 39.000 -0.028 0.000 1.440 305 F HN -0.168 nan 8.300 nan 0.000 0.580 306 P HA -0.220 nan 4.420 nan 0.000 0.223 306 P C 1.495 178.858 177.300 0.105 0.000 1.144 306 P CA 1.320 64.482 63.100 0.105 0.000 0.783 306 P CB 0.325 32.047 31.700 0.036 0.000 0.771 307 A N 0.574 123.448 122.820 0.091 0.000 1.940 307 A HA -0.161 4.159 4.320 0.000 0.000 0.219 307 A C 2.384 180.024 177.584 0.095 0.000 1.176 307 A CA 1.339 53.416 52.037 0.068 0.000 0.631 307 A CB -1.586 17.447 19.000 0.054 0.000 0.814 307 A HN 0.170 nan 8.150 nan 0.000 0.446 308 L N -0.833 120.469 121.223 0.131 0.000 2.127 308 L HA -0.174 4.166 4.340 0.000 0.000 0.211 308 L C 2.698 179.723 176.870 0.259 0.000 1.089 308 L CA 1.712 56.651 54.840 0.166 0.000 0.757 308 L CB -0.847 41.249 42.059 0.063 0.000 0.899 308 L HN 0.356 nan 8.230 nan 0.000 0.434 309 T N 0.023 114.729 114.554 0.254 0.000 2.812 309 T HA -0.064 4.286 4.350 0.000 0.000 0.264 309 T C 1.993 176.735 174.700 0.071 0.000 1.042 309 T CA 0.902 63.098 62.100 0.160 0.000 1.140 309 T CB -0.142 68.805 68.868 0.132 0.000 0.870 309 T HN 0.179 nan 8.240 nan 0.000 0.445 310 L N 0.910 122.170 121.223 0.061 0.000 2.042 310 L HA -0.123 4.217 4.340 0.000 0.000 0.210 310 L C 3.055 179.934 176.870 0.015 0.000 1.076 310 L CA 1.302 56.159 54.840 0.028 0.000 0.749 310 L CB -0.728 41.345 42.059 0.023 0.000 0.893 310 L HN 0.245 nan 8.230 nan 0.000 0.432 311 A N -0.444 122.392 122.820 0.028 0.000 1.877 311 A HA -0.276 4.044 4.320 0.000 0.000 0.216 311 A C 2.248 179.815 177.584 -0.029 0.000 1.186 311 A CA 1.984 54.025 52.037 0.006 0.000 0.620 311 A CB -0.523 18.492 19.000 0.024 0.000 0.822 311 A HN 0.320 nan 8.150 nan 0.000 0.443 312 M N 0.381 119.978 119.600 -0.006 0.000 2.073 312 M HA -0.189 4.291 4.480 0.000 0.000 0.258 312 M C 1.808 178.058 176.300 -0.083 0.000 1.070 312 M CA 2.212 57.483 55.300 -0.047 0.000 1.103 312 M CB -0.772 31.821 32.600 -0.012 0.000 1.321 312 M HN 0.571 nan 8.290 nan 0.000 0.405 313 E N -1.212 118.956 120.200 -0.053 0.000 2.077 313 E HA -0.157 4.193 4.350 0.000 0.000 0.193 313 E C 1.967 178.524 176.600 -0.071 0.000 0.989 313 E CA 1.559 57.924 56.400 -0.059 0.000 0.800 313 E CB -0.281 29.399 29.700 -0.034 0.000 0.746 313 E HN 0.484 nan 8.360 nan 0.000 0.452 314 S N 1.105 116.768 115.700 -0.061 0.000 2.359 314 S HA -0.168 4.302 4.470 0.000 0.000 0.224 314 S C 2.104 176.644 174.600 -0.102 0.000 1.035 314 S CA 1.118 59.282 58.200 -0.061 0.000 1.018 314 S CB -0.278 62.900 63.200 -0.037 0.000 0.876 314 S HN 0.223 nan 8.310 nan 0.000 0.448 315 I N 1.227 121.698 120.570 -0.166 0.000 2.226 315 I HA -0.184 3.986 4.170 0.000 0.000 0.245 315 I C 2.472 178.398 176.117 -0.318 0.000 1.100 315 I CA 1.212 62.329 61.300 -0.306 0.000 1.374 315 I CB -0.384 37.306 38.000 -0.517 0.000 1.057 315 I HN 0.188 nan 8.210 nan 0.000 0.413 316 K N 1.200 121.454 120.400 -0.243 0.000 2.032 316 K HA -0.211 4.109 4.320 0.000 0.000 0.209 316 K C 2.379 178.908 176.600 -0.118 0.000 1.048 316 K CA 2.075 58.253 56.287 -0.181 0.000 0.927 316 K CB -0.375 32.051 32.500 -0.124 0.000 0.712 316 K HN 0.160 nan 8.250 nan 0.000 0.441 317 S N -1.170 114.475 115.700 -0.092 0.000 2.345 317 S HA 0.074 4.544 4.470 0.000 0.000 0.220 317 S C 0.934 175.502 174.600 -0.053 0.000 1.031 317 S CA 1.449 59.612 58.200 -0.061 0.000 0.996 317 S CB -0.857 62.312 63.200 -0.051 0.000 0.882 317 S HN 0.759 nan 8.310 nan 0.000 0.445 318 G N -0.643 108.121 108.800 -0.059 0.000 2.587 318 G HA2 0.319 4.279 3.960 0.000 0.000 0.212 318 G HA3 0.319 4.279 3.960 0.000 0.000 0.212 318 G C 0.845 175.739 174.900 -0.010 0.000 1.327 318 G CA -0.121 44.965 45.100 -0.023 0.000 0.898 318 G HN 1.756 nan 8.290 nan 0.000 0.551 319 G N -0.947 107.860 108.800 0.012 0.000 2.583 319 G HA2 0.171 4.131 3.960 0.000 0.000 0.292 319 G HA3 0.171 4.131 3.960 0.000 0.000 0.292 319 G C 1.551 176.442 174.900 -0.015 0.000 1.203 319 G CA 2.529 47.625 45.100 -0.007 0.000 0.987 319 G HN 2.578 nan 8.290 nan 0.000 0.554 320 A N -0.052 122.739 122.820 -0.048 0.000 2.251 320 A HA 0.327 4.647 4.320 0.000 0.000 0.209 320 A C 2.286 179.842 177.584 -0.048 0.000 1.187 320 A CA 1.437 53.440 52.037 -0.055 0.000 0.823 320 A CB -0.233 18.706 19.000 -0.101 0.000 0.846 320 A HN 0.517 nan 8.150 nan 0.000 0.486 321 R N 0.894 121.369 120.500 -0.042 0.000 2.103 321 R HA -0.150 4.190 4.340 0.000 0.000 0.234 321 R C -0.647 175.649 176.300 -0.006 0.000 1.132 321 R CA 2.123 58.204 56.100 -0.032 0.000 0.925 321 R CB -2.074 28.205 30.300 -0.035 0.000 0.842 321 R HN 0.421 nan 8.270 nan 0.000 0.430 322 P HA -0.130 nan 4.420 nan 0.000 0.216 322 P C 1.114 178.432 177.300 0.030 0.000 1.150 322 P CA 1.877 64.990 63.100 0.023 0.000 0.843 322 P CB -0.172 31.558 31.700 0.051 0.000 0.787 323 A N 0.048 122.884 122.820 0.026 0.000 1.877 323 A HA -0.139 4.181 4.320 0.000 0.000 0.216 323 A C 2.512 180.130 177.584 0.057 0.000 1.186 323 A CA 2.134 54.191 52.037 0.034 0.000 0.620 323 A CB -1.672 17.343 19.000 0.025 0.000 0.822 323 A HN 0.071 nan 8.150 nan 0.000 0.443 324 V N 0.066 120.014 119.914 0.058 0.000 2.261 324 V HA -0.346 3.774 4.120 0.000 0.000 0.246 324 V C 2.609 178.750 176.094 0.078 0.000 1.047 324 V CA 2.350 64.711 62.300 0.102 0.000 1.015 324 V CB -0.820 31.056 31.823 0.089 0.000 0.642 324 V HN 0.736 nan 8.190 nan 0.000 0.446 325 M N 0.829 120.458 119.600 0.048 0.000 2.073 325 M HA -0.272 4.208 4.480 0.000 0.000 0.258 325 M C 2.161 178.482 176.300 0.034 0.000 1.070 325 M CA 2.824 58.145 55.300 0.035 0.000 1.103 325 M CB -0.519 32.094 32.600 0.022 0.000 1.321 325 M HN 0.479 nan 8.290 nan 0.000 0.405 326 N N 0.387 119.109 118.700 0.036 0.000 2.069 326 N HA -0.115 4.625 4.740 0.000 0.000 0.191 326 N C 1.647 177.180 175.510 0.038 0.000 1.031 326 N CA 2.306 55.377 53.050 0.035 0.000 0.852 326 N CB -0.338 38.171 38.487 0.037 0.000 1.018 326 N HN 0.492 nan 8.380 nan 0.000 0.423 327 A N 0.397 123.246 122.820 0.049 0.000 1.858 327 A HA 0.029 4.349 4.320 0.000 0.000 0.216 327 A C 2.394 180.001 177.584 0.039 0.000 1.190 327 A CA 2.105 54.172 52.037 0.051 0.000 0.617 327 A CB -1.434 17.609 19.000 0.071 0.000 0.827 327 A HN 0.456 nan 8.150 nan 0.000 0.443 328 A N 0.162 123.008 122.820 0.043 0.000 1.940 328 A HA -0.266 4.054 4.320 0.000 0.000 0.219 328 A C 1.960 179.553 177.584 0.015 0.000 1.176 328 A CA 2.326 54.380 52.037 0.028 0.000 0.631 328 A CB -0.845 18.175 19.000 0.032 0.000 0.814 328 A HN 0.656 nan 8.150 nan 0.000 0.446 329 N N -0.230 118.480 118.700 0.016 0.000 2.120 329 N HA -0.166 4.574 4.740 0.000 0.000 0.188 329 N C 1.665 177.185 175.510 0.016 0.000 1.024 329 N CA 1.680 54.734 53.050 0.007 0.000 0.852 329 N CB -0.206 38.286 38.487 0.009 0.000 1.003 329 N HN 0.461 nan 8.380 nan 0.000 0.424 330 E N 0.398 120.611 120.200 0.022 0.000 2.049 330 E HA -0.201 4.149 4.350 0.000 0.000 0.198 330 E C 2.002 178.618 176.600 0.026 0.000 1.007 330 E CA 0.987 57.403 56.400 0.025 0.000 0.809 330 E CB -0.339 29.375 29.700 0.024 0.000 0.749 330 E HN 0.463 nan 8.360 nan 0.000 0.450 331 I N 1.036 121.618 120.570 0.020 0.000 2.142 331 I HA -0.226 3.944 4.170 0.000 0.000 0.240 331 I C 2.568 178.701 176.117 0.026 0.000 1.078 331 I CA 1.202 62.513 61.300 0.017 0.000 1.343 331 I CB -1.513 36.491 38.000 0.007 0.000 1.046 331 I HN -0.022 nan 8.210 nan 0.000 0.405 332 A N 0.698 123.530 122.820 0.019 0.000 1.908 332 A HA -0.164 4.156 4.320 0.000 0.000 0.218 332 A C 2.542 180.164 177.584 0.064 0.000 1.181 332 A CA 2.069 54.119 52.037 0.022 0.000 0.627 332 A CB -1.009 17.983 19.000 -0.013 0.000 0.818 332 A HN 0.269 nan 8.150 nan 0.000 0.445 333 V N -0.255 119.698 119.914 0.065 0.000 2.307 333 V HA -0.230 3.890 4.120 0.000 0.000 0.245 333 V C 3.053 179.246 176.094 0.165 0.000 1.045 333 V CA 1.908 64.287 62.300 0.131 0.000 1.024 333 V CB -1.291 30.590 31.823 0.098 0.000 0.651 333 V HN 0.619 nan 8.190 nan 0.000 0.449 334 A N -0.073 122.803 122.820 0.093 0.000 1.978 334 A HA -0.129 4.191 4.320 0.000 0.000 0.220 334 A C 2.388 180.009 177.584 0.060 0.000 1.170 334 A CA 2.130 54.205 52.037 0.063 0.000 0.636 334 A CB -0.663 18.358 19.000 0.035 0.000 0.810 334 A HN 0.577 nan 8.150 nan 0.000 0.448 335 A N -0.887 121.980 122.820 0.079 0.000 1.855 335 A HA 0.020 4.340 4.320 0.000 0.000 0.215 335 A C 2.021 179.669 177.584 0.107 0.000 1.191 335 A CA 1.542 53.623 52.037 0.072 0.000 0.613 335 A CB -0.784 18.257 19.000 0.069 0.000 0.829 335 A HN 0.742 nan 8.150 nan 0.000 0.442 336 F N 0.861 120.824 119.950 0.021 0.000 2.091 336 F HA -0.186 4.341 4.527 0.000 0.000 0.299 336 F C 1.863 177.699 175.800 0.060 0.000 1.103 336 F CA 1.802 59.830 58.000 0.047 0.000 1.228 336 F CB -0.480 38.557 39.000 0.063 0.000 0.984 336 F HN 0.140 nan 8.300 nan 0.000 0.477 337 L N -0.069 121.071 121.223 -0.138 0.000 2.083 337 L HA -0.203 4.137 4.340 0.000 0.000 0.209 337 L C 1.612 178.372 176.870 -0.182 0.000 1.083 337 L CA 1.746 56.446 54.840 -0.234 0.000 0.752 337 L CB -0.749 41.285 42.059 -0.042 0.000 0.899 337 L HN 0.101 nan 8.230 nan 0.000 0.433 338 D N 0.467 120.812 120.400 -0.092 0.000 2.323 338 D HA -0.046 4.594 4.640 0.000 0.000 0.239 338 D C 0.524 176.781 176.300 -0.072 0.000 1.129 338 D CA 0.082 54.044 54.000 -0.063 0.000 0.865 338 D CB -0.073 40.712 40.800 -0.025 0.000 0.913 338 D HN 0.069 nan 8.370 nan 0.000 0.517 339 K N -0.665 119.656 120.400 -0.132 0.000 2.960 339 K HA -0.271 4.049 4.320 0.000 0.000 0.259 339 K C 0.920 177.506 176.600 -0.024 0.000 1.025 339 K CA 0.686 56.909 56.287 -0.107 0.000 0.756 339 K CB -0.802 31.641 32.500 -0.094 0.000 1.221 339 K HN 0.304 nan 8.250 nan 0.000 0.483 340 K N 0.202 120.604 120.400 0.004 0.000 2.314 340 K HA 0.107 4.427 4.320 0.000 0.000 0.198 340 K C 1.217 177.850 176.600 0.055 0.000 1.045 340 K CA 0.956 57.257 56.287 0.024 0.000 0.988 340 K CB 0.104 32.616 32.500 0.020 0.000 0.783 340 K HN 0.439 nan 8.250 nan 0.000 0.484 341 I N -4.194 116.440 120.570 0.106 0.000 3.264 341 I HA 0.529 4.699 4.170 0.000 0.000 0.315 341 I C -0.101 176.171 176.117 0.259 0.000 1.154 341 I CA -1.497 59.887 61.300 0.140 0.000 0.962 341 I CB 1.621 39.691 38.000 0.116 0.000 1.265 341 I HN -0.212 nan 8.210 nan 0.000 0.463 342 G N 0.203 109.122 108.800 0.198 0.000 2.451 342 G HA2 0.324 4.284 3.960 0.000 0.000 0.303 342 G HA3 0.324 4.284 3.960 0.000 0.000 0.303 342 G C -0.135 174.858 174.900 0.154 0.000 1.166 342 G CA -0.485 44.761 45.100 0.243 0.000 0.884 342 G HN 0.743 nan 8.290 nan 0.000 0.514 343 F N 0.741 120.635 119.950 -0.094 0.000 2.091 343 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 343 F C 2.288 177.870 175.800 -0.363 0.000 1.103 343 F CA 1.550 59.178 58.000 -0.620 0.000 1.228 343 F CB 0.007 38.717 39.000 -0.483 0.000 0.984 343 F HN 0.224 nan 8.300 nan 0.000 0.477 344 L N -0.108 120.993 121.223 -0.204 0.000 2.622 344 L HA -0.114 4.226 4.340 0.000 0.000 0.233 344 L C 1.464 178.206 176.870 -0.214 0.000 1.156 344 L CA 0.487 55.181 54.840 -0.244 0.000 0.866 344 L CB -0.701 41.303 42.059 -0.091 0.000 0.980 344 L HN 0.149 nan 8.230 nan 0.000 0.448 345 D N 0.284 120.577 120.400 -0.179 0.000 2.249 345 D HA -0.047 4.593 4.640 0.000 0.000 0.205 345 D C 2.258 178.472 176.300 -0.142 0.000 0.962 345 D CA 0.780 54.712 54.000 -0.113 0.000 0.860 345 D CB 0.289 41.064 40.800 -0.042 0.000 0.955 345 D HN 0.317 nan 8.370 nan 0.000 0.505 346 I N 1.696 122.125 120.570 -0.234 0.000 2.118 346 I HA -0.316 3.854 4.170 0.000 0.000 0.241 346 I C 2.539 178.559 176.117 -0.163 0.000 1.070 346 I CA 1.448 62.623 61.300 -0.208 0.000 1.327 346 I CB -0.295 37.502 38.000 -0.338 0.000 1.034 346 I HN -0.069 nan 8.210 nan 0.000 0.405 347 A N 0.420 123.122 122.820 -0.197 0.000 2.015 347 A HA -0.186 4.134 4.320 0.000 0.000 0.219 347 A C 2.286 179.821 177.584 -0.083 0.000 1.163 347 A CA 1.457 53.421 52.037 -0.122 0.000 0.646 347 A CB -0.390 18.538 19.000 -0.120 0.000 0.806 347 A HN 0.365 nan 8.150 nan 0.000 0.448 348 K N -0.342 120.004 120.400 -0.090 0.000 2.025 348 K HA -0.008 4.312 4.320 0.000 0.000 0.207 348 K C 1.755 178.320 176.600 -0.057 0.000 1.049 348 K CA 1.499 57.748 56.287 -0.064 0.000 0.933 348 K CB -0.336 32.126 32.500 -0.063 0.000 0.714 348 K HN 0.499 nan 8.250 nan 0.000 0.438 349 I N 0.763 121.297 120.570 -0.060 0.000 2.179 349 I HA -0.275 3.895 4.170 0.000 0.000 0.242 349 I C 2.222 178.315 176.117 -0.041 0.000 1.088 349 I CA 1.014 62.283 61.300 -0.052 0.000 1.357 349 I CB -0.280 37.694 38.000 -0.042 0.000 1.051 349 I HN -0.059 nan 8.210 nan 0.000 0.409 350 V N 0.932 120.825 119.914 -0.036 0.000 2.332 350 V HA -0.334 3.786 4.120 0.000 0.000 0.248 350 V C 2.511 178.601 176.094 -0.007 0.000 1.055 350 V CA 2.355 64.645 62.300 -0.016 0.000 1.038 350 V CB -0.681 31.131 31.823 -0.018 0.000 0.651 350 V HN 0.537 nan 8.190 nan 0.000 0.450 351 E N 0.200 120.390 120.200 -0.016 0.000 2.047 351 E HA -0.250 4.100 4.350 0.000 0.000 0.191 351 E C 2.260 178.860 176.600 -0.000 0.000 0.987 351 E CA 1.404 57.801 56.400 -0.004 0.000 0.799 351 E CB -0.092 29.602 29.700 -0.009 0.000 0.752 351 E HN 0.584 nan 8.360 nan 0.000 0.449 352 K N -0.089 120.291 120.400 -0.033 0.000 2.001 352 K HA -0.147 4.173 4.320 0.000 0.000 0.214 352 K C 2.332 178.900 176.600 -0.054 0.000 1.050 352 K CA 2.114 58.353 56.287 -0.080 0.000 0.934 352 K CB -0.413 31.992 32.500 -0.158 0.000 0.718 352 K HN 0.148 nan 8.250 nan 0.000 0.443 353 T N 2.206 116.741 114.554 -0.031 0.000 2.635 353 T HA -0.174 4.176 4.350 0.000 0.000 0.267 353 T C 1.859 176.630 174.700 0.119 0.000 1.040 353 T CA 1.349 63.474 62.100 0.042 0.000 1.156 353 T CB -0.344 68.550 68.868 0.044 0.000 0.863 353 T HN 0.133 nan 8.240 nan 0.000 0.430 354 L N 0.863 122.136 121.223 0.082 0.000 2.189 354 L HA -0.167 4.173 4.340 0.000 0.000 0.214 354 L C 2.254 179.177 176.870 0.089 0.000 1.097 354 L CA 1.193 56.078 54.840 0.075 0.000 0.764 354 L CB -0.490 41.592 42.059 0.039 0.000 0.900 354 L HN 0.277 nan 8.230 nan 0.000 0.436 355 D N -1.854 118.624 120.400 0.130 0.000 2.271 355 D HA -0.092 4.548 4.640 0.000 0.000 0.206 355 D C 1.720 178.166 176.300 0.243 0.000 0.967 355 D CA 0.929 55.031 54.000 0.170 0.000 0.867 355 D CB 0.077 40.998 40.800 0.202 0.000 0.960 355 D HN 0.393 nan 8.370 nan 0.000 0.509 356 H N -1.587 117.521 119.070 0.064 0.000 2.592 356 H HA 0.115 4.671 4.556 0.000 0.000 0.265 356 H C -0.527 174.898 175.328 0.162 0.000 0.955 356 H CA 0.148 56.246 56.048 0.083 0.000 1.175 356 H CB 0.248 30.049 29.762 0.065 0.000 1.433 356 H HN 0.045 nan 8.280 nan 0.000 0.537 357 Y N 1.225 121.589 120.300 0.107 0.000 2.329 357 Y HA 0.391 4.941 4.550 0.000 0.000 0.328 357 Y C -0.714 175.207 175.900 0.035 0.000 0.992 357 Y CA -1.587 56.547 58.100 0.057 0.000 1.151 357 Y CB 1.251 39.743 38.460 0.053 0.000 1.150 357 Y HN -0.003 nan 8.280 nan 0.000 0.450 358 T N 5.406 119.764 114.554 -0.327 0.000 3.583 358 T HA 0.374 4.724 4.350 0.000 0.000 0.266 358 T C -2.544 171.930 174.700 -0.377 0.000 1.296 358 T CA -1.251 60.645 62.100 -0.340 0.000 1.668 358 T CB 0.230 69.015 68.868 -0.138 0.000 0.832 358 T HN 0.473 nan 8.240 nan 0.000 0.649 359 P HA 0.440 nan 4.420 nan 0.000 0.273 359 P C 0.067 177.254 177.300 -0.188 0.000 1.258 359 P CA -0.442 62.444 63.100 -0.358 0.000 0.802 359 P CB 0.438 31.894 31.700 -0.408 0.000 1.040 360 A N 0.457 123.217 122.820 -0.100 0.000 2.322 360 A HA 0.433 4.753 4.320 0.000 0.000 0.269 360 A C 0.753 178.301 177.584 -0.059 0.000 1.094 360 A CA -0.099 51.900 52.037 -0.065 0.000 0.807 360 A CB -0.502 18.476 19.000 -0.036 0.000 1.047 360 A HN 0.699 nan 8.150 nan 0.000 0.487 361 T N 0.869 115.395 114.554 -0.047 0.000 2.934 361 T HA 0.355 4.705 4.350 0.000 0.000 0.306 361 T C -2.242 172.436 174.700 -0.036 0.000 1.042 361 T CA -0.745 61.331 62.100 -0.039 0.000 1.145 361 T CB -0.356 68.498 68.868 -0.024 0.000 0.982 361 T HN 0.412 nan 8.240 nan 0.000 0.544 362 P HA 0.278 nan 4.420 nan 0.000 0.269 362 P C 0.164 177.434 177.300 -0.050 0.000 1.215 362 P CA -0.500 62.571 63.100 -0.048 0.000 0.780 362 P CB 0.712 32.372 31.700 -0.066 0.000 0.898 363 S N -1.100 114.571 115.700 -0.049 0.000 2.549 363 S HA 0.174 4.644 4.470 0.000 0.000 0.225 363 S C 0.457 175.022 174.600 -0.058 0.000 1.039 363 S CA -0.026 58.147 58.200 -0.045 0.000 0.942 363 S CB 0.090 63.272 63.200 -0.031 0.000 0.881 363 S HN 0.681 nan 8.310 nan 0.000 0.503 364 S N -0.306 115.349 115.700 -0.075 0.000 2.625 364 S HA 0.552 5.022 4.470 0.000 0.000 0.271 364 S C 0.373 174.873 174.600 -0.167 0.000 1.161 364 S CA -0.771 57.369 58.200 -0.099 0.000 0.820 364 S CB 0.319 63.478 63.200 -0.069 0.000 1.137 364 S HN 0.063 nan 8.310 nan 0.000 0.470 365 L N 0.671 121.752 121.223 -0.237 0.000 2.191 365 L HA -0.068 4.272 4.340 0.000 0.000 0.212 365 L C 2.235 178.767 176.870 -0.562 0.000 1.103 365 L CA 1.374 55.926 54.840 -0.481 0.000 0.769 365 L CB -0.628 41.108 42.059 -0.538 0.000 0.908 365 L HN 0.722 nan 8.230 nan 0.000 0.438 366 E N 0.038 120.107 120.200 -0.218 0.000 2.106 366 E HA -0.187 4.163 4.350 0.000 0.000 0.192 366 E C 1.789 178.389 176.600 -0.000 0.000 0.984 366 E CA 1.086 57.476 56.400 -0.017 0.000 0.806 366 E CB -0.190 29.531 29.700 0.036 0.000 0.750 366 E HN 0.407 nan 8.360 nan 0.000 0.458 367 D N -0.192 120.178 120.400 -0.050 0.000 2.117 367 D HA -0.097 4.543 4.640 0.000 0.000 0.198 367 D C 2.027 178.318 176.300 -0.015 0.000 0.982 367 D CA 0.769 54.761 54.000 -0.014 0.000 0.828 367 D CB -0.277 40.505 40.800 -0.029 0.000 0.967 367 D HN 0.038 nan 8.370 nan 0.000 0.464 368 V N 1.083 120.931 119.914 -0.109 0.000 2.255 368 V HA -0.256 3.864 4.120 0.000 0.000 0.247 368 V C 2.339 178.450 176.094 0.028 0.000 1.051 368 V CA 1.487 63.724 62.300 -0.104 0.000 1.018 368 V CB -0.797 30.875 31.823 -0.252 0.000 0.641 368 V HN 0.165 nan 8.190 nan 0.000 0.445 369 F N 0.283 120.238 119.950 0.007 0.000 2.154 369 F HA -0.255 4.272 4.527 0.000 0.000 0.301 369 F C 2.485 178.296 175.800 0.018 0.000 1.087 369 F CA 0.938 58.942 58.000 0.008 0.000 1.274 369 F CB -0.464 38.536 39.000 -0.000 0.000 1.009 369 F HN 0.173 nan 8.300 nan 0.000 0.485 370 A N 1.037 123.986 122.820 0.217 0.000 1.835 370 A HA -0.167 4.153 4.320 0.000 0.000 0.215 370 A C 2.089 179.760 177.584 0.145 0.000 1.199 370 A CA 1.594 53.717 52.037 0.144 0.000 0.615 370 A CB -1.123 17.945 19.000 0.113 0.000 0.838 370 A HN 0.325 nan 8.150 nan 0.000 0.444 371 I N -0.104 120.566 120.570 0.167 0.000 2.113 371 I HA -0.357 3.813 4.170 0.000 0.000 0.242 371 I C 2.364 178.613 176.117 0.220 0.000 1.064 371 I CA 2.239 63.690 61.300 0.251 0.000 1.320 371 I CB -0.649 37.450 38.000 0.164 0.000 1.028 371 I HN 0.500 nan 8.210 nan 0.000 0.406 372 D N 1.071 121.565 120.400 0.157 0.000 2.106 372 D HA -0.280 4.360 4.640 0.000 0.000 0.191 372 D C 1.885 178.234 176.300 0.080 0.000 0.997 372 D CA 2.064 56.138 54.000 0.124 0.000 0.834 372 D CB -0.184 40.697 40.800 0.135 0.000 0.956 372 D HN 0.271 nan 8.370 nan 0.000 0.448 373 N N -0.218 118.524 118.700 0.071 0.000 2.166 373 N HA -0.215 4.525 4.740 0.000 0.000 0.186 373 N C 1.609 177.099 175.510 -0.033 0.000 1.019 373 N CA 1.600 54.661 53.050 0.018 0.000 0.856 373 N CB -0.185 38.313 38.487 0.019 0.000 0.993 373 N HN 0.142 nan 8.380 nan 0.000 0.426 374 E N 0.178 120.344 120.200 -0.056 0.000 2.028 374 E HA 0.042 4.392 4.350 0.000 0.000 0.191 374 E C 1.895 178.297 176.600 -0.329 0.000 0.988 374 E CA 1.460 57.716 56.400 -0.240 0.000 0.799 374 E CB -0.803 28.678 29.700 -0.365 0.000 0.755 374 E HN 0.412 nan 8.360 nan 0.000 0.447 375 A N 0.923 123.629 122.820 -0.190 0.000 1.917 375 A HA -0.275 4.045 4.320 0.000 0.000 0.219 375 A C 2.244 179.801 177.584 -0.045 0.000 1.182 375 A CA 2.075 54.084 52.037 -0.046 0.000 0.633 375 A CB -0.632 18.471 19.000 0.172 0.000 0.819 375 A HN 0.245 nan 8.150 nan 0.000 0.448 376 R N -0.718 119.765 120.500 -0.029 0.000 2.081 376 R HA -0.047 4.293 4.340 0.000 0.000 0.235 376 R C 2.039 178.312 176.300 -0.045 0.000 1.131 376 R CA 1.627 57.714 56.100 -0.022 0.000 0.960 376 R CB -0.452 29.841 30.300 -0.011 0.000 0.856 376 R HN 0.597 nan 8.270 nan 0.000 0.436 377 I N 0.785 121.311 120.570 -0.074 0.000 2.252 377 I HA -0.274 3.896 4.170 0.000 0.000 0.245 377 I C 2.421 178.489 176.117 -0.082 0.000 1.102 377 I CA 1.163 62.418 61.300 -0.076 0.000 1.385 377 I CB -0.315 37.630 38.000 -0.091 0.000 1.064 377 I HN 0.223 nan 8.210 nan 0.000 0.414 378 Q N 0.796 120.523 119.800 -0.121 0.000 2.050 378 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 378 Q C 2.469 178.437 176.000 -0.054 0.000 0.980 378 Q CA 1.926 57.671 55.803 -0.096 0.000 0.840 378 Q CB -0.541 28.118 28.738 -0.132 0.000 0.898 378 Q HN 0.559 nan 8.270 nan 0.000 0.424 379 A N 1.579 124.374 122.820 -0.042 0.000 1.865 379 A HA -0.133 4.187 4.320 0.000 0.000 0.217 379 A C 2.432 179.998 177.584 -0.029 0.000 1.191 379 A CA 2.215 54.235 52.037 -0.028 0.000 0.623 379 A CB -0.938 18.056 19.000 -0.011 0.000 0.826 379 A HN 0.400 nan 8.150 nan 0.000 0.444 380 A N -0.302 122.502 122.820 -0.027 0.000 1.986 380 A HA 0.074 4.394 4.320 0.000 0.000 0.220 380 A C 2.452 180.022 177.584 -0.024 0.000 1.171 380 A CA 2.384 54.408 52.037 -0.021 0.000 0.640 380 A CB -1.012 17.975 19.000 -0.021 0.000 0.811 380 A HN 1.080 nan 8.150 nan 0.000 0.451 381 A N -0.000 122.801 122.820 -0.031 0.000 1.828 381 A HA -0.041 4.279 4.320 0.000 0.000 0.215 381 A C 2.119 179.683 177.584 -0.033 0.000 1.203 381 A CA 1.498 53.517 52.037 -0.029 0.000 0.614 381 A CB -0.895 18.087 19.000 -0.030 0.000 0.844 381 A HN 0.481 nan 8.150 nan 0.000 0.445 382 L N -0.764 120.429 121.223 -0.050 0.000 2.051 382 L HA -0.276 4.064 4.340 0.000 0.000 0.214 382 L C 2.823 179.664 176.870 -0.048 0.000 1.076 382 L CA 1.788 56.587 54.840 -0.069 0.000 0.758 382 L CB -0.634 41.359 42.059 -0.111 0.000 0.890 382 L HN 0.534 nan 8.230 nan 0.000 0.433 383 M N 0.353 119.932 119.600 -0.035 0.000 2.144 383 M HA -0.198 4.282 4.480 0.000 0.000 0.260 383 M C 0.686 176.979 176.300 -0.013 0.000 1.067 383 M CA 1.832 57.119 55.300 -0.020 0.000 1.095 383 M CB -0.295 32.298 32.600 -0.010 0.000 1.365 383 M HN 0.275 nan 8.290 nan 0.000 0.406 384 E N -0.140 120.051 120.200 -0.015 0.000 2.462 384 E HA 0.144 4.494 4.350 0.000 0.000 0.255 384 E C 0.453 177.046 176.600 -0.012 0.000 1.311 384 E CA -0.431 55.963 56.400 -0.010 0.000 1.629 384 E CB 0.349 30.044 29.700 -0.008 0.000 1.510 384 E HN 0.310 nan 8.360 nan 0.000 0.438 385 S N -0.273 115.418 115.700 -0.015 0.000 2.741 385 S HA 0.209 4.679 4.470 0.000 0.000 0.245 385 S C 0.694 175.287 174.600 -0.011 0.000 1.083 385 S CA -0.171 58.020 58.200 -0.015 0.000 0.873 385 S CB 0.726 63.911 63.200 -0.025 0.000 0.814 385 S HN 0.198 nan 8.310 nan 0.000 0.476 386 L N 0.000 121.216 121.223 -0.011 0.000 2.949 386 L HA 0.000 4.340 4.340 0.000 0.000 0.249 386 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 386 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 386 L HN 0.000 nan 8.230 nan 0.000 0.502