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 1io8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYDWFSEMRK KDPVYYDGNI WQVLSYRYTK EVLNNFSKFS SDLTGYHERL DATA SEQUENCE EDLRNGKIRF DIPTRYTMLT SDPPLHDELR SMSADIFSPQ KLQTLETFIR DATA SEQUENCE ETTRSLLDSI DPREDDIVKK LAVPLPIIVI SKILGLPIED KEKFKEWSDL DATA SEQUENCE VAFRLGKPGE IFELGKKYLE LIGYVKDHLN SGTEVVSRVV NSNLSDIEKL DATA SEQUENCE GYIILLLIAG NETTTNLISN SVIDFTRFNL WQRIREENLY LKAIEEALRY DATA SEQUENCE SPPVMRTVRK TKERVKLGDQ TIEEGEYVRV WIASANRDEE VFHDGEKFIP DATA SEQUENCE DRNPNPHLSF GSGIHLCLGA PLARLEARIA IEEFSKRFRH IEILDTEKVP DATA SEQUENCE NEVLNGYKRL VVRLKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.773 176.300 -0.878 0.000 1.140 1 M CA 0.000 54.938 55.300 -0.604 0.000 0.988 1 M CB 0.000 32.110 32.600 -0.817 0.000 1.302 2 Y N 2.277 122.247 120.300 -0.551 0.000 2.403 2 Y HA -0.067 4.482 4.550 -0.001 0.000 0.291 2 Y C 2.097 177.941 175.900 -0.094 0.000 1.143 2 Y CA 1.797 59.736 58.100 -0.267 0.000 1.257 2 Y CB -0.107 38.291 38.460 -0.104 0.000 0.984 2 Y HN 0.431 nan 8.280 nan 0.000 0.550 3 D N -1.284 119.140 120.400 0.040 0.000 2.162 3 D HA -0.169 4.470 4.640 -0.001 0.000 0.205 3 D C 1.705 178.040 176.300 0.058 0.000 0.964 3 D CA 0.907 54.941 54.000 0.055 0.000 0.847 3 D CB -0.434 40.391 40.800 0.041 0.000 0.988 3 D HN 0.445 nan 8.370 nan 0.000 0.480 4 W N 1.662 122.867 121.300 -0.158 0.000 2.363 4 W HA -0.205 4.454 4.660 -0.001 0.000 0.296 4 W C 1.826 178.323 176.519 -0.037 0.000 1.212 4 W CA 0.999 58.257 57.345 -0.145 0.000 1.260 4 W CB -0.539 28.776 29.460 -0.240 0.000 1.131 4 W HN -0.173 nan 8.180 nan 0.000 0.530 5 F N 1.588 121.363 119.950 -0.292 0.000 2.046 5 F HA -0.267 4.260 4.527 -0.001 0.000 0.297 5 F C 3.021 178.635 175.800 -0.311 0.000 1.123 5 F CA 2.043 59.772 58.000 -0.452 0.000 1.199 5 F CB -1.647 37.201 39.000 -0.254 0.000 0.972 5 F HN 0.037 nan 8.300 nan 0.000 0.474 6 S N -0.361 115.380 115.700 0.068 0.000 2.383 6 S HA -0.198 4.272 4.470 -0.001 0.000 0.229 6 S C 1.846 176.413 174.600 -0.054 0.000 1.030 6 S CA 1.311 59.521 58.200 0.016 0.000 1.002 6 S CB -0.510 62.714 63.200 0.040 0.000 0.829 6 S HN 0.301 nan 8.310 nan 0.000 0.467 7 E N 1.398 121.545 120.200 -0.089 0.000 2.031 7 E HA -0.039 4.310 4.350 -0.001 0.000 0.193 7 E C 2.219 178.710 176.600 -0.182 0.000 0.994 7 E CA 1.216 57.551 56.400 -0.108 0.000 0.800 7 E CB -0.431 29.223 29.700 -0.077 0.000 0.752 7 E HN 0.466 nan 8.360 nan 0.000 0.447 8 M N 0.312 119.691 119.600 -0.368 0.000 2.159 8 M HA -0.110 4.369 4.480 -0.001 0.000 0.263 8 M C 2.142 178.315 176.300 -0.211 0.000 1.063 8 M CA 1.249 56.309 55.300 -0.401 0.000 1.110 8 M CB -0.901 31.236 32.600 -0.772 0.000 1.374 8 M HN 0.064 nan 8.290 nan 0.000 0.411 9 R N 0.197 120.593 120.500 -0.172 0.000 2.091 9 R HA -0.146 4.194 4.340 -0.001 0.000 0.238 9 R C 2.276 178.554 176.300 -0.035 0.000 1.136 9 R CA 1.256 57.308 56.100 -0.079 0.000 0.959 9 R CB -0.270 29.998 30.300 -0.054 0.000 0.856 9 R HN 0.459 nan 8.270 nan 0.000 0.437 10 K N 0.366 120.740 120.400 -0.043 0.000 2.001 10 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 10 K C 2.032 178.631 176.600 -0.002 0.000 1.048 10 K CA 1.115 57.392 56.287 -0.016 0.000 0.932 10 K CB 0.058 32.548 32.500 -0.018 0.000 0.715 10 K HN 0.031 nan 8.250 nan 0.000 0.437 11 K N 0.314 120.702 120.400 -0.021 0.000 2.168 11 K HA 0.054 4.373 4.320 -0.001 0.000 0.201 11 K C 0.142 176.757 176.600 0.025 0.000 1.049 11 K CA 0.898 57.186 56.287 0.001 0.000 0.974 11 K CB 0.347 32.840 32.500 -0.012 0.000 0.792 11 K HN 0.160 nan 8.250 nan 0.000 0.463 12 D N 1.420 121.817 120.400 -0.005 0.000 2.517 12 D HA 0.109 4.748 4.640 -0.001 0.000 0.263 12 D C -2.180 174.161 176.300 0.069 0.000 1.233 12 D CA -1.092 52.945 54.000 0.061 0.000 0.849 12 D CB 1.847 42.685 40.800 0.064 0.000 1.261 12 D HN -0.084 nan 8.370 nan 0.000 0.516 13 P HA -0.051 nan 4.420 nan 0.000 0.230 13 P C 0.535 177.977 177.300 0.236 0.000 1.158 13 P CA 0.485 63.677 63.100 0.153 0.000 0.769 13 P CB 0.720 32.554 31.700 0.225 0.000 0.807 14 V N 0.589 120.664 119.914 0.269 0.000 2.443 14 V HA 0.264 4.383 4.120 -0.001 0.000 0.272 14 V C -0.935 175.443 176.094 0.474 0.000 1.002 14 V CA -0.838 61.661 62.300 0.331 0.000 0.840 14 V CB 1.030 32.954 31.823 0.169 0.000 1.042 14 V HN 0.009 nan 8.190 nan 0.000 0.446 15 Y N 4.711 125.194 120.300 0.305 0.000 2.509 15 Y HA 0.761 5.310 4.550 -0.001 0.000 0.341 15 Y C -1.594 174.362 175.900 0.093 0.000 1.038 15 Y CA -1.422 56.795 58.100 0.195 0.000 1.089 15 Y CB 1.975 40.519 38.460 0.140 0.000 1.241 15 Y HN 0.529 nan 8.280 nan 0.000 0.468 16 Y N 5.309 125.026 120.300 -0.972 0.000 2.328 16 Y HA 0.274 4.823 4.550 -0.001 0.000 0.336 16 Y C -0.021 175.106 175.900 -1.288 0.000 0.960 16 Y CA -1.734 55.602 58.100 -1.272 0.000 1.134 16 Y CB 1.042 38.557 38.460 -1.574 0.000 1.166 16 Y HN 0.763 nan 8.280 nan 0.000 0.464 17 D N 2.713 122.308 120.400 -1.342 0.000 2.427 17 D HA 0.262 4.901 4.640 -0.001 0.000 0.224 17 D C 1.307 177.167 176.300 -0.733 0.000 1.157 17 D CA 0.628 54.108 54.000 -0.866 0.000 0.828 17 D CB 0.116 40.716 40.800 -0.333 0.000 0.974 17 D HN 0.861 nan 8.370 nan 0.000 0.498 18 G N 1.690 109.772 108.800 -1.196 0.000 2.611 18 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.208 18 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.208 18 G C 1.084 175.600 174.900 -0.638 0.000 1.201 18 G CA 0.269 44.934 45.100 -0.726 0.000 0.739 18 G HN 0.449 nan 8.290 nan 0.000 0.528 19 N N 1.305 119.709 118.700 -0.494 0.000 2.513 19 N HA 0.221 4.961 4.740 -0.001 0.000 0.196 19 N C 1.455 176.960 175.510 -0.009 0.000 1.041 19 N CA 1.204 54.162 53.050 -0.154 0.000 0.916 19 N CB 0.156 38.610 38.487 -0.054 0.000 1.172 19 N HN 0.933 nan 8.380 nan 0.000 0.444 20 I N -3.727 116.799 120.570 -0.073 0.000 2.750 20 I HA 0.579 4.748 4.170 -0.001 0.000 0.308 20 I C -1.105 175.146 176.117 0.223 0.000 1.016 20 I CA -1.129 60.289 61.300 0.197 0.000 1.098 20 I CB 1.593 39.704 38.000 0.185 0.000 1.279 20 I HN -0.145 nan 8.210 nan 0.000 0.454 21 W N 2.700 124.211 121.300 0.351 0.000 2.438 21 W HA 0.527 5.186 4.660 -0.001 0.000 0.324 21 W C -0.407 176.258 176.519 0.243 0.000 1.119 21 W CA -0.036 57.513 57.345 0.339 0.000 1.221 21 W CB 1.429 31.038 29.460 0.249 0.000 1.253 21 W HN 0.432 nan 8.180 nan 0.000 0.555 22 Q N 1.679 121.796 119.800 0.528 0.000 2.372 22 Q HA 0.594 4.933 4.340 -0.001 0.000 0.273 22 Q C -1.389 174.858 176.000 0.412 0.000 1.078 22 Q CA -1.094 54.988 55.803 0.464 0.000 0.806 22 Q CB 2.902 31.994 28.738 0.590 0.000 1.332 22 Q HN 0.172 nan 8.270 nan 0.000 0.435 23 V N 3.868 123.971 119.914 0.314 0.000 2.407 23 V HA 0.210 4.330 4.120 -0.001 0.000 0.291 23 V C 0.139 176.345 176.094 0.186 0.000 1.018 23 V CA -0.403 62.028 62.300 0.218 0.000 0.842 23 V CB 1.433 33.319 31.823 0.106 0.000 0.996 23 V HN 0.740 nan 8.190 nan 0.000 0.426 24 L N 2.575 123.860 121.223 0.104 0.000 2.575 24 L HA 0.218 4.557 4.340 -0.001 0.000 0.228 24 L C 1.484 178.331 176.870 -0.039 0.000 1.075 24 L CA 0.691 55.493 54.840 -0.064 0.000 0.867 24 L CB -0.542 41.358 42.059 -0.265 0.000 1.097 24 L HN 0.742 nan 8.230 nan 0.000 0.485 25 S N -1.054 114.672 115.700 0.044 0.000 2.600 25 S HA 0.054 4.524 4.470 -0.001 0.000 0.265 25 S C 1.049 175.684 174.600 0.059 0.000 1.325 25 S CA -0.170 58.049 58.200 0.033 0.000 1.002 25 S CB 0.937 64.125 63.200 -0.019 0.000 0.921 25 S HN 0.248 nan 8.310 nan 0.000 0.554 26 Y N 2.180 122.453 120.300 -0.045 0.000 2.184 26 Y HA 0.034 4.583 4.550 -0.001 0.000 0.290 26 Y C 2.758 178.616 175.900 -0.069 0.000 1.129 26 Y CA 1.705 59.802 58.100 -0.005 0.000 1.144 26 Y CB -0.357 38.125 38.460 0.036 0.000 0.995 26 Y HN 0.806 nan 8.280 nan 0.000 0.513 27 R N -0.664 119.842 120.500 0.010 0.000 2.103 27 R HA -0.226 4.113 4.340 -0.001 0.000 0.242 27 R C 1.940 178.127 176.300 -0.188 0.000 1.142 27 R CA 2.446 58.447 56.100 -0.164 0.000 0.960 27 R CB -0.701 29.371 30.300 -0.380 0.000 0.858 27 R HN 0.580 nan 8.270 nan 0.000 0.439 28 Y N -0.995 119.286 120.300 -0.032 0.000 2.365 28 Y HA -0.064 4.485 4.550 -0.001 0.000 0.293 28 Y C 2.595 178.407 175.900 -0.148 0.000 1.119 28 Y CA 0.803 58.856 58.100 -0.077 0.000 1.203 28 Y CB -0.050 38.386 38.460 -0.041 0.000 1.026 28 Y HN 0.283 nan 8.280 nan 0.000 0.549 29 T N -1.164 113.387 114.554 -0.005 0.000 2.821 29 T HA -0.190 4.159 4.350 -0.001 0.000 0.267 29 T C 1.727 176.335 174.700 -0.153 0.000 1.046 29 T CA 1.321 63.370 62.100 -0.084 0.000 1.139 29 T CB -0.210 68.619 68.868 -0.065 0.000 0.871 29 T HN 0.204 nan 8.240 nan 0.000 0.454 30 K N 1.083 121.347 120.400 -0.227 0.000 2.057 30 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 30 K C 2.519 179.048 176.600 -0.118 0.000 1.050 30 K CA 1.358 57.502 56.287 -0.239 0.000 0.935 30 K CB -0.152 32.100 32.500 -0.413 0.000 0.715 30 K HN 0.579 nan 8.250 nan 0.000 0.439 31 E N 0.143 120.298 120.200 -0.076 0.000 2.058 31 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 31 E C 1.832 178.383 176.600 -0.081 0.000 0.997 31 E CA 1.562 57.949 56.400 -0.021 0.000 0.801 31 E CB 0.045 29.788 29.700 0.071 0.000 0.746 31 E HN 0.093 nan 8.360 nan 0.000 0.450 32 V N 1.435 121.190 119.914 -0.264 0.000 2.233 32 V HA -0.312 3.807 4.120 -0.001 0.000 0.247 32 V C 2.537 178.540 176.094 -0.151 0.000 1.050 32 V CA 1.981 63.947 62.300 -0.557 0.000 1.010 32 V CB -0.560 30.816 31.823 -0.745 0.000 0.637 32 V HN 0.387 nan 8.190 nan 0.000 0.444 33 L N 0.005 121.175 121.223 -0.088 0.000 2.081 33 L HA -0.239 4.101 4.340 -0.001 0.000 0.212 33 L C 2.100 179.037 176.870 0.112 0.000 1.080 33 L CA 2.025 56.879 54.840 0.024 0.000 0.754 33 L CB -0.751 41.313 42.059 0.008 0.000 0.893 33 L HN 0.438 nan 8.230 nan 0.000 0.433 34 N N -0.764 117.985 118.700 0.082 0.000 2.424 34 N HA -0.077 4.662 4.740 -0.001 0.000 0.178 34 N C 0.746 176.323 175.510 0.112 0.000 1.060 34 N CA 0.202 53.326 53.050 0.123 0.000 0.901 34 N CB 0.017 38.545 38.487 0.069 0.000 0.979 34 N HN 0.114 nan 8.380 nan 0.000 0.451 35 N N 0.960 119.711 118.700 0.085 0.000 3.234 35 N HA 0.011 4.751 4.740 -0.001 0.000 0.272 35 N C 0.117 175.630 175.510 0.004 0.000 1.254 35 N CA -0.440 52.590 53.050 -0.032 0.000 1.087 35 N CB -0.303 38.241 38.487 0.094 0.000 1.356 35 N HN 0.145 nan 8.380 nan 0.000 0.511 36 F N 0.205 120.218 119.950 0.104 0.000 2.333 36 F HA 0.003 4.529 4.527 -0.002 0.000 0.300 36 F C 2.155 177.972 175.800 0.029 0.000 1.083 36 F CA 0.189 58.242 58.000 0.088 0.000 1.395 36 F CB -0.682 38.355 39.000 0.061 0.000 1.056 36 F HN 0.220 nan 8.300 nan 0.000 0.529 37 S N 0.990 116.416 115.700 -0.457 0.000 2.343 37 S HA -0.170 4.300 4.470 -0.001 0.000 0.219 37 S C 2.131 176.607 174.600 -0.207 0.000 1.033 37 S CA 1.615 59.644 58.200 -0.286 0.000 1.014 37 S CB -0.210 62.741 63.200 -0.415 0.000 0.915 37 S HN 0.444 nan 8.310 nan 0.000 0.435 38 K N -0.118 120.105 120.400 -0.294 0.000 2.137 38 K HA 0.069 4.388 4.320 -0.001 0.000 0.202 38 K C -0.057 176.155 176.600 -0.648 0.000 1.052 38 K CA 0.495 56.476 56.287 -0.511 0.000 0.961 38 K CB -0.275 31.792 32.500 -0.722 0.000 0.741 38 K HN 0.419 nan 8.250 nan 0.000 0.452 39 F N 2.021 121.932 119.950 -0.064 0.000 2.293 39 F HA 0.200 4.727 4.527 -0.001 0.000 0.370 39 F C 0.662 176.476 175.800 0.023 0.000 1.090 39 F CA -0.805 57.179 58.000 -0.027 0.000 1.133 39 F CB 1.182 40.169 39.000 -0.022 0.000 1.360 39 F HN -0.184 nan 8.300 nan 0.000 0.489 40 S N 1.179 116.940 115.700 0.102 0.000 2.601 40 S HA 0.260 4.730 4.470 -0.001 0.000 0.271 40 S C 0.921 175.579 174.600 0.096 0.000 1.305 40 S CA -0.493 57.761 58.200 0.090 0.000 1.022 40 S CB 1.092 64.293 63.200 0.002 0.000 0.940 40 S HN 0.511 nan 8.310 nan 0.000 0.525 41 S N 1.766 117.513 115.700 0.077 0.000 2.554 41 S HA 0.127 4.596 4.470 -0.001 0.000 0.226 41 S C 0.011 174.662 174.600 0.086 0.000 0.980 41 S CA -0.333 57.882 58.200 0.024 0.000 0.939 41 S CB -0.098 63.007 63.200 -0.157 0.000 0.832 41 S HN 0.831 nan 8.310 nan 0.000 0.486 42 D N 2.211 122.666 120.400 0.092 0.000 2.671 42 D HA 0.105 4.745 4.640 -0.001 0.000 0.228 42 D C 0.579 176.958 176.300 0.131 0.000 1.102 42 D CA 0.059 54.142 54.000 0.137 0.000 1.044 42 D CB -0.475 40.320 40.800 -0.009 0.000 1.113 42 D HN 0.299 nan 8.370 nan 0.000 0.480 43 L N 0.921 122.229 121.223 0.142 0.000 2.728 43 L HA 0.190 4.529 4.340 -0.001 0.000 0.238 43 L C 1.275 178.216 176.870 0.118 0.000 1.143 43 L CA 0.092 55.026 54.840 0.157 0.000 0.937 43 L CB 0.174 42.352 42.059 0.198 0.000 1.225 43 L HN 0.214 nan 8.230 nan 0.000 0.507 44 T N -4.043 110.570 114.554 0.097 0.000 3.200 44 T HA 0.320 4.669 4.350 -0.001 0.000 0.284 44 T C 1.182 175.922 174.700 0.066 0.000 1.009 44 T CA 0.229 62.338 62.100 0.015 0.000 0.907 44 T CB 0.753 69.549 68.868 -0.119 0.000 1.120 44 T HN 0.275 nan 8.240 nan 0.000 0.534 45 G N 1.232 110.133 108.800 0.167 0.000 2.295 45 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.287 45 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.287 45 G C 0.207 175.349 174.900 0.403 0.000 1.055 45 G CA 0.411 45.648 45.100 0.228 0.000 0.922 45 G HN 0.472 nan 8.290 nan 0.000 0.503 46 Y N 0.283 120.751 120.300 0.280 0.000 2.177 46 Y HA 0.049 4.598 4.550 -0.001 0.000 0.291 46 Y C 2.548 178.529 175.900 0.134 0.000 1.117 46 Y CA 1.750 60.050 58.100 0.332 0.000 1.114 46 Y CB -0.594 38.031 38.460 0.274 0.000 1.017 46 Y HN 0.532 nan 8.280 nan 0.000 0.505 47 H N 0.255 119.439 119.070 0.191 0.000 2.426 47 H HA -0.147 4.408 4.556 -0.001 0.000 0.298 47 H C 1.938 177.301 175.328 0.057 0.000 1.107 47 H CA 1.756 57.824 56.048 0.032 0.000 1.298 47 H CB 0.189 29.960 29.762 0.014 0.000 1.377 47 H HN 0.529 nan 8.280 nan 0.000 0.519 48 E N 0.542 120.867 120.200 0.207 0.000 2.158 48 E HA -0.072 4.277 4.350 -0.001 0.000 0.191 48 E C 1.624 178.278 176.600 0.090 0.000 0.982 48 E CA 0.387 56.865 56.400 0.129 0.000 0.823 48 E CB 0.182 29.955 29.700 0.121 0.000 0.766 48 E HN 0.456 nan 8.360 nan 0.000 0.468 49 R N 0.226 120.790 120.500 0.106 0.000 2.393 49 R HA 0.088 4.427 4.340 -0.001 0.000 0.244 49 R C 1.854 178.138 176.300 -0.027 0.000 0.920 49 R CA -0.263 55.850 56.100 0.022 0.000 1.076 49 R CB 0.147 30.436 30.300 -0.018 0.000 1.119 49 R HN 0.021 nan 8.270 nan 0.000 0.524 50 L N 2.229 123.456 121.223 0.007 0.000 1.951 50 L HA -0.279 4.060 4.340 -0.001 0.000 0.222 50 L C 2.382 179.224 176.870 -0.046 0.000 1.078 50 L CA 2.266 57.086 54.840 -0.034 0.000 0.778 50 L CB -0.617 41.368 42.059 -0.122 0.000 0.893 50 L HN 0.258 nan 8.230 nan 0.000 0.436 51 E N -0.996 119.182 120.200 -0.037 0.000 2.086 51 E HA -0.329 4.020 4.350 -0.001 0.000 0.205 51 E C 1.710 178.290 176.600 -0.034 0.000 1.027 51 E CA 2.072 58.453 56.400 -0.031 0.000 0.830 51 E CB -0.331 29.358 29.700 -0.018 0.000 0.751 51 E HN 0.600 nan 8.360 nan 0.000 0.456 52 D N -0.163 120.216 120.400 -0.035 0.000 2.310 52 D HA -0.051 4.588 4.640 -0.001 0.000 0.212 52 D C 1.880 178.143 176.300 -0.062 0.000 0.965 52 D CA 0.489 54.466 54.000 -0.038 0.000 0.879 52 D CB 0.055 40.838 40.800 -0.030 0.000 0.921 52 D HN 0.282 nan 8.370 nan 0.000 0.510 53 L N 0.056 121.225 121.223 -0.090 0.000 2.102 53 L HA 0.015 4.354 4.340 -0.001 0.000 0.202 53 L C 2.308 179.132 176.870 -0.077 0.000 1.076 53 L CA 0.565 55.329 54.840 -0.127 0.000 0.761 53 L CB 0.011 41.948 42.059 -0.202 0.000 0.921 53 L HN -0.136 nan 8.230 nan 0.000 0.444 54 R N -0.051 120.416 120.500 -0.055 0.000 2.235 54 R HA -0.045 4.295 4.340 -0.001 0.000 0.213 54 R C 1.473 177.754 176.300 -0.032 0.000 1.059 54 R CA 0.613 56.690 56.100 -0.037 0.000 0.997 54 R CB -0.630 29.651 30.300 -0.032 0.000 0.884 54 R HN 0.371 nan 8.270 nan 0.000 0.462 55 N N -0.148 118.533 118.700 -0.033 0.000 2.416 55 N HA -0.030 4.709 4.740 -0.001 0.000 0.177 55 N C 1.162 176.658 175.510 -0.023 0.000 1.036 55 N CA 1.166 54.201 53.050 -0.024 0.000 0.901 55 N CB 0.398 38.871 38.487 -0.022 0.000 0.976 55 N HN 0.435 nan 8.380 nan 0.000 0.444 56 G N 0.486 109.268 108.800 -0.029 0.000 2.176 56 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.253 56 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.253 56 G C 1.250 176.139 174.900 -0.019 0.000 0.979 56 G CA 0.637 45.723 45.100 -0.023 0.000 0.641 56 G HN 0.232 nan 8.290 nan 0.000 0.530 57 K N 0.203 120.591 120.400 -0.021 0.000 1.969 57 K HA 0.012 4.331 4.320 -0.001 0.000 0.216 57 K C 1.503 178.096 176.600 -0.012 0.000 1.048 57 K CA 1.064 57.343 56.287 -0.013 0.000 0.948 57 K CB -0.324 32.168 32.500 -0.014 0.000 0.726 57 K HN 0.525 nan 8.250 nan 0.000 0.442 58 I N 2.376 122.928 120.570 -0.030 0.000 2.587 58 I HA -0.072 4.098 4.170 -0.001 0.000 0.284 58 I C 1.180 177.283 176.117 -0.022 0.000 1.134 58 I CA 0.202 61.484 61.300 -0.030 0.000 1.410 58 I CB 0.650 38.601 38.000 -0.082 0.000 1.392 58 I HN 0.127 nan 8.210 nan 0.000 0.545 59 R N 5.073 125.588 120.500 0.025 0.000 2.191 59 R HA 0.300 4.639 4.340 -0.001 0.000 0.196 59 R C -0.226 176.141 176.300 0.111 0.000 0.991 59 R CA 0.109 56.239 56.100 0.051 0.000 1.075 59 R CB 0.038 30.375 30.300 0.063 0.000 1.040 59 R HN 0.509 nan 8.270 nan 0.000 0.526 60 F N 0.599 120.537 119.950 -0.020 0.000 2.588 60 F HA 0.665 5.192 4.527 -0.001 0.000 0.314 60 F C -1.597 174.201 175.800 -0.003 0.000 1.069 60 F CA -0.875 57.115 58.000 -0.017 0.000 0.931 60 F CB 2.234 41.221 39.000 -0.022 0.000 1.260 60 F HN -0.132 nan 8.300 nan 0.000 0.465 61 D N 2.662 122.298 120.400 -1.273 0.000 2.926 61 D HA 0.212 4.852 4.640 -0.001 0.000 0.272 61 D C -1.520 174.201 176.300 -0.966 0.000 1.172 61 D CA -0.401 53.057 54.000 -0.903 0.000 0.731 61 D CB 1.511 42.202 40.800 -0.181 0.000 1.282 61 D HN 0.401 nan 8.370 nan 0.000 0.430 62 I N 3.360 123.541 120.570 -0.649 0.000 2.505 62 I HA 0.151 4.320 4.170 -0.001 0.000 0.287 62 I C -0.969 174.899 176.117 -0.415 0.000 1.104 62 I CA -1.149 59.794 61.300 -0.595 0.000 1.387 62 I CB 0.545 38.212 38.000 -0.556 0.000 1.404 62 I HN 0.210 nan 8.210 nan 0.000 0.528 63 P HA -0.184 nan 4.420 nan 0.000 0.219 63 P C 1.212 178.407 177.300 -0.174 0.000 1.146 63 P CA 1.415 64.434 63.100 -0.135 0.000 0.808 63 P CB -0.296 31.360 31.700 -0.074 0.000 0.779 64 T N -2.479 111.963 114.554 -0.187 0.000 3.051 64 T HA -0.029 4.320 4.350 -0.001 0.000 0.269 64 T C 1.633 176.133 174.700 -0.334 0.000 1.127 64 T CA 0.504 62.501 62.100 -0.172 0.000 1.107 64 T CB -0.716 68.134 68.868 -0.030 0.000 0.898 64 T HN 0.222 nan 8.240 nan 0.000 0.517 65 R N 0.063 120.194 120.500 -0.615 0.000 2.313 65 R HA 0.162 4.501 4.340 -0.001 0.000 0.199 65 R C -0.377 175.244 176.300 -1.131 0.000 0.958 65 R CA 0.356 55.940 56.100 -0.860 0.000 1.047 65 R CB -0.131 29.513 30.300 -1.093 0.000 0.955 65 R HN 0.539 nan 8.270 nan 0.000 0.481 66 Y N 0.559 120.573 120.300 -0.478 0.000 2.787 66 Y HA 0.265 4.815 4.550 -0.001 0.000 0.352 66 Y C 0.164 175.687 175.900 -0.629 0.000 1.027 66 Y CA -0.945 56.521 58.100 -1.057 0.000 1.219 66 Y CB 1.202 38.973 38.460 -1.148 0.000 1.110 66 Y HN -0.096 nan 8.280 nan 0.000 0.614 67 T N -2.341 112.107 114.554 -0.176 0.000 2.841 67 T HA 0.298 4.647 4.350 -0.001 0.000 0.296 67 T C 1.000 175.786 174.700 0.144 0.000 1.166 67 T CA -1.025 61.054 62.100 -0.036 0.000 1.007 67 T CB 1.198 69.992 68.868 -0.125 0.000 1.253 67 T HN 0.548 nan 8.240 nan 0.000 0.511 68 M N 0.637 120.217 119.600 -0.033 0.000 2.267 68 M HA 0.052 4.531 4.480 -0.001 0.000 0.263 68 M C 1.808 178.310 176.300 0.337 0.000 1.063 68 M CA 1.310 56.651 55.300 0.068 0.000 1.090 68 M CB -0.752 31.710 32.600 -0.230 0.000 1.392 68 M HN 0.500 nan 8.290 nan 0.000 0.422 69 L N 1.531 122.872 121.223 0.196 0.000 2.012 69 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 69 L C 1.446 178.404 176.870 0.146 0.000 1.073 69 L CA 2.259 57.212 54.840 0.189 0.000 0.748 69 L CB -0.586 41.473 42.059 -0.000 0.000 0.891 69 L HN 0.576 nan 8.230 nan 0.000 0.431 70 T N -2.612 112.035 114.554 0.155 0.000 3.285 70 T HA 0.276 4.625 4.350 -0.001 0.000 0.232 70 T C 0.095 174.996 174.700 0.335 0.000 0.973 70 T CA -0.099 62.100 62.100 0.164 0.000 1.023 70 T CB -0.261 68.660 68.868 0.090 0.000 1.158 70 T HN 0.377 nan 8.240 nan 0.000 0.590 71 S N -0.211 115.717 115.700 0.380 0.000 2.550 71 S HA 0.667 5.137 4.470 -0.001 0.000 0.270 71 S C -1.923 172.922 174.600 0.407 0.000 1.145 71 S CA -0.970 57.485 58.200 0.424 0.000 0.852 71 S CB 2.034 65.370 63.200 0.227 0.000 1.119 71 S HN 0.190 nan 8.310 nan 0.000 0.465 72 D N 1.453 122.127 120.400 0.456 0.000 2.326 72 D HA 0.665 5.304 4.640 -0.001 0.000 0.248 72 D C -2.756 173.639 176.300 0.158 0.000 1.001 72 D CA -1.579 52.515 54.000 0.156 0.000 0.961 72 D CB 1.089 41.863 40.800 -0.043 0.000 1.183 72 D HN 0.305 nan 8.370 nan 0.000 0.502 73 P HA 0.151 nan 4.420 nan 0.000 0.272 73 P C -1.591 175.748 177.300 0.066 0.000 1.223 73 P CA -0.874 62.199 63.100 -0.046 0.000 0.784 73 P CB 0.229 31.774 31.700 -0.258 0.000 0.923 74 P HA -0.041 nan 4.420 nan 0.000 0.222 74 P C 1.646 178.936 177.300 -0.018 0.000 1.153 74 P CA 0.734 63.838 63.100 0.007 0.000 0.798 74 P CB 0.093 31.795 31.700 0.004 0.000 0.796 75 L N 0.076 121.278 121.223 -0.035 0.000 2.011 75 L HA -0.285 4.054 4.340 -0.001 0.000 0.225 75 L C 2.832 179.640 176.870 -0.103 0.000 1.084 75 L CA 2.290 57.038 54.840 -0.152 0.000 0.791 75 L CB -1.030 40.775 42.059 -0.422 0.000 0.898 75 L HN 0.150 nan 8.230 nan 0.000 0.440 76 H N 0.070 119.071 119.070 -0.114 0.000 2.289 76 H HA -0.236 4.319 4.556 -0.001 0.000 0.294 76 H C 1.775 177.026 175.328 -0.128 0.000 1.095 76 H CA 2.421 58.398 56.048 -0.118 0.000 1.256 76 H CB -0.120 29.535 29.762 -0.179 0.000 1.359 76 H HN 0.470 nan 8.280 nan 0.000 0.487 77 D N 0.369 120.701 120.400 -0.112 0.000 2.178 77 D HA -0.112 4.527 4.640 -0.001 0.000 0.201 77 D C 2.209 178.433 176.300 -0.126 0.000 0.980 77 D CA 0.949 54.870 54.000 -0.132 0.000 0.842 77 D CB -0.280 40.491 40.800 -0.049 0.000 0.948 77 D HN 0.637 nan 8.370 nan 0.000 0.472 78 E N 0.220 120.364 120.200 -0.094 0.000 2.072 78 E HA -0.061 4.288 4.350 -0.001 0.000 0.191 78 E C 2.338 178.916 176.600 -0.036 0.000 0.985 78 E CA 0.385 56.750 56.400 -0.058 0.000 0.801 78 E CB -0.037 29.633 29.700 -0.050 0.000 0.750 78 E HN 0.225 nan 8.360 nan 0.000 0.452 79 L N 0.477 121.673 121.223 -0.046 0.000 2.027 79 L HA -0.158 4.181 4.340 -0.001 0.000 0.206 79 L C 2.731 179.646 176.870 0.075 0.000 1.074 79 L CA 1.165 56.057 54.840 0.086 0.000 0.745 79 L CB -0.257 41.804 42.059 0.004 0.000 0.898 79 L HN 0.027 nan 8.230 nan 0.000 0.433 80 R N 0.355 120.745 120.500 -0.183 0.000 2.081 80 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 80 R C 2.498 178.764 176.300 -0.056 0.000 1.131 80 R CA 1.639 57.631 56.100 -0.181 0.000 0.960 80 R CB -0.232 29.829 30.300 -0.398 0.000 0.856 80 R HN 0.453 nan 8.270 nan 0.000 0.436 81 S N -0.087 115.576 115.700 -0.061 0.000 2.440 81 S HA -0.194 4.275 4.470 -0.001 0.000 0.238 81 S C 1.890 176.475 174.600 -0.026 0.000 1.010 81 S CA 1.412 59.588 58.200 -0.040 0.000 0.972 81 S CB -0.275 62.901 63.200 -0.040 0.000 0.774 81 S HN 0.367 nan 8.310 nan 0.000 0.501 82 M N 1.827 121.427 119.600 0.000 0.000 2.394 82 M HA 0.016 4.496 4.480 -0.001 0.000 0.264 82 M C 1.349 177.619 176.300 -0.051 0.000 1.073 82 M CA 1.268 56.545 55.300 -0.039 0.000 1.111 82 M CB -0.154 32.391 32.600 -0.091 0.000 1.401 82 M HN 0.592 nan 8.290 nan 0.000 0.448 83 S N -1.829 113.871 115.700 0.001 0.000 2.937 83 S HA 0.426 4.895 4.470 -0.001 0.000 0.252 83 S C 1.385 175.924 174.600 -0.102 0.000 1.022 83 S CA -0.033 58.133 58.200 -0.057 0.000 1.079 83 S CB 0.076 63.283 63.200 0.012 0.000 1.035 83 S HN 0.276 nan 8.310 nan 0.000 0.594 84 A N 2.295 125.077 122.820 -0.064 0.000 1.997 84 A HA -0.136 4.183 4.320 -0.001 0.000 0.221 84 A C 1.391 178.934 177.584 -0.068 0.000 1.172 84 A CA 1.881 53.884 52.037 -0.056 0.000 0.645 84 A CB -0.407 18.570 19.000 -0.037 0.000 0.813 84 A HN 0.496 nan 8.150 nan 0.000 0.454 85 D N -0.899 119.448 120.400 -0.089 0.000 2.462 85 D HA 0.162 4.801 4.640 -0.001 0.000 0.221 85 D C 1.490 177.710 176.300 -0.134 0.000 1.173 85 D CA 0.154 54.108 54.000 -0.077 0.000 0.831 85 D CB -0.119 40.653 40.800 -0.047 0.000 1.001 85 D HN 0.722 nan 8.370 nan 0.000 0.499 86 I N -2.949 117.447 120.570 -0.289 0.000 2.454 86 I HA -0.058 4.112 4.170 -0.001 0.000 0.254 86 I C 0.707 176.579 176.117 -0.409 0.000 1.156 86 I CA 1.200 62.227 61.300 -0.455 0.000 1.433 86 I CB -0.431 37.100 38.000 -0.781 0.000 1.082 86 I HN -0.194 nan 8.210 nan 0.000 0.432 87 F N 2.332 122.293 119.950 0.019 0.000 2.928 87 F HA 0.325 4.852 4.527 -0.001 0.000 0.337 87 F C 1.208 177.016 175.800 0.013 0.000 1.259 87 F CA -1.044 56.967 58.000 0.018 0.000 1.267 87 F CB 0.232 39.240 39.000 0.014 0.000 0.986 87 F HN 0.005 nan 8.300 nan 0.000 0.507 88 S N 0.390 116.162 115.700 0.120 0.000 2.573 88 S HA 0.145 4.614 4.470 -0.001 0.000 0.277 88 S C -1.495 173.155 174.600 0.083 0.000 1.346 88 S CA -0.976 57.270 58.200 0.077 0.000 1.034 88 S CB 1.356 64.577 63.200 0.035 0.000 0.879 88 S HN -0.014 nan 8.310 nan 0.000 0.528 89 P HA -0.261 nan 4.420 nan 0.000 0.216 89 P C 1.831 179.165 177.300 0.057 0.000 1.167 89 P CA 1.962 65.097 63.100 0.058 0.000 0.914 89 P CB -0.174 31.553 31.700 0.045 0.000 0.793 90 Q N -0.319 119.509 119.800 0.047 0.000 2.124 90 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 90 Q C 1.849 177.880 176.000 0.051 0.000 0.977 90 Q CA 1.365 57.194 55.803 0.043 0.000 0.850 90 Q CB -0.890 27.868 28.738 0.032 0.000 0.901 90 Q HN 0.317 nan 8.270 nan 0.000 0.429 91 K N 0.897 121.332 120.400 0.058 0.000 2.026 91 K HA -0.017 4.302 4.320 -0.001 0.000 0.208 91 K C 2.351 179.005 176.600 0.091 0.000 1.048 91 K CA 1.013 57.342 56.287 0.069 0.000 0.929 91 K CB -0.167 32.377 32.500 0.074 0.000 0.713 91 K HN 0.249 nan 8.250 nan 0.000 0.439 92 L N 0.871 122.157 121.223 0.105 0.000 2.093 92 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 92 L C 2.696 179.617 176.870 0.086 0.000 1.085 92 L CA 1.074 55.978 54.840 0.106 0.000 0.755 92 L CB -0.406 41.712 42.059 0.099 0.000 0.904 92 L HN 0.280 nan 8.230 nan 0.000 0.435 93 Q N -0.417 119.426 119.800 0.071 0.000 2.181 93 Q HA -0.201 4.138 4.340 -0.001 0.000 0.205 93 Q C 1.939 177.978 176.000 0.065 0.000 0.980 93 Q CA 2.092 57.932 55.803 0.061 0.000 0.862 93 Q CB 0.074 28.842 28.738 0.051 0.000 0.905 93 Q HN 0.444 nan 8.270 nan 0.000 0.429 94 T N 0.027 114.622 114.554 0.068 0.000 3.014 94 T HA 0.051 4.400 4.350 -0.001 0.000 0.263 94 T C 1.489 176.244 174.700 0.091 0.000 1.078 94 T CA 0.311 62.452 62.100 0.068 0.000 1.135 94 T CB 0.132 69.031 68.868 0.052 0.000 0.895 94 T HN 0.210 nan 8.240 nan 0.000 0.480 95 L N 0.646 121.936 121.223 0.110 0.000 2.418 95 L HA 0.081 4.420 4.340 -0.001 0.000 0.218 95 L C 2.521 179.511 176.870 0.200 0.000 1.125 95 L CA 0.674 55.614 54.840 0.167 0.000 0.835 95 L CB -0.277 41.886 42.059 0.173 0.000 0.953 95 L HN 0.301 nan 8.230 nan 0.000 0.454 96 E N -0.100 120.178 120.200 0.131 0.000 2.086 96 E HA -0.309 4.040 4.350 -0.001 0.000 0.205 96 E C 2.015 178.673 176.600 0.097 0.000 1.027 96 E CA 2.407 58.867 56.400 0.100 0.000 0.830 96 E CB -0.136 29.607 29.700 0.071 0.000 0.751 96 E HN 0.599 nan 8.360 nan 0.000 0.456 97 T N -0.620 113.998 114.554 0.107 0.000 2.788 97 T HA -0.194 4.155 4.350 -0.001 0.000 0.268 97 T C 1.731 176.503 174.700 0.120 0.000 1.044 97 T CA 1.185 63.342 62.100 0.095 0.000 1.139 97 T CB -0.507 68.418 68.868 0.094 0.000 0.867 97 T HN 0.182 nan 8.240 nan 0.000 0.454 98 F N 2.070 122.041 119.950 0.034 0.000 2.113 98 F HA 0.161 4.688 4.527 -0.001 0.000 0.297 98 F C 1.989 177.812 175.800 0.037 0.000 1.103 98 F CA 0.456 58.478 58.000 0.037 0.000 1.248 98 F CB -0.429 38.597 39.000 0.044 0.000 0.999 98 F HN 0.064 nan 8.300 nan 0.000 0.475 99 I N 0.375 120.937 120.570 -0.014 0.000 2.127 99 I HA -0.332 3.837 4.170 -0.001 0.000 0.241 99 I C 2.735 178.767 176.117 -0.141 0.000 1.075 99 I CA 1.857 63.087 61.300 -0.117 0.000 1.334 99 I CB -0.619 37.406 38.000 0.043 0.000 1.040 99 I HN 0.123 nan 8.210 nan 0.000 0.405 100 R N 1.047 121.511 120.500 -0.059 0.000 2.081 100 R HA -0.210 4.129 4.340 -0.001 0.000 0.235 100 R C 2.194 178.453 176.300 -0.069 0.000 1.131 100 R CA 1.764 57.837 56.100 -0.044 0.000 0.960 100 R CB -0.148 30.145 30.300 -0.011 0.000 0.856 100 R HN 0.359 nan 8.270 nan 0.000 0.436 101 E N -0.878 119.269 120.200 -0.088 0.000 2.077 101 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 101 E C 1.767 178.281 176.600 -0.143 0.000 0.989 101 E CA 1.877 58.225 56.400 -0.087 0.000 0.800 101 E CB 0.085 29.748 29.700 -0.062 0.000 0.746 101 E HN 0.393 nan 8.360 nan 0.000 0.452 102 T N -0.179 114.207 114.554 -0.281 0.000 2.777 102 T HA -0.178 4.171 4.350 -0.001 0.000 0.266 102 T C 2.147 176.751 174.700 -0.159 0.000 1.040 102 T CA 1.787 63.703 62.100 -0.307 0.000 1.141 102 T CB -0.486 68.039 68.868 -0.572 0.000 0.868 102 T HN 0.405 nan 8.240 nan 0.000 0.444 103 T N 1.114 115.596 114.554 -0.119 0.000 2.777 103 T HA -0.054 4.295 4.350 -0.001 0.000 0.266 103 T C 2.031 176.723 174.700 -0.013 0.000 1.040 103 T CA 0.739 62.812 62.100 -0.045 0.000 1.141 103 T CB -0.268 68.593 68.868 -0.011 0.000 0.868 103 T HN 0.281 nan 8.240 nan 0.000 0.444 104 R N 0.511 120.999 120.500 -0.020 0.000 2.096 104 R HA 0.008 4.348 4.340 -0.001 0.000 0.235 104 R C 2.960 179.257 176.300 -0.005 0.000 1.127 104 R CA 1.443 57.542 56.100 -0.001 0.000 0.968 104 R CB -0.553 29.742 30.300 -0.009 0.000 0.861 104 R HN 0.403 nan 8.270 nan 0.000 0.440 105 S N 0.544 116.228 115.700 -0.026 0.000 2.387 105 S HA 0.013 4.483 4.470 -0.001 0.000 0.226 105 S C 1.851 176.443 174.600 -0.013 0.000 1.026 105 S CA 0.728 58.916 58.200 -0.021 0.000 0.972 105 S CB 0.014 63.193 63.200 -0.036 0.000 0.814 105 S HN 0.175 nan 8.310 nan 0.000 0.477 106 L N 0.975 122.188 121.223 -0.017 0.000 2.056 106 L HA -0.055 4.285 4.340 -0.001 0.000 0.207 106 L C 2.280 179.159 176.870 0.014 0.000 1.078 106 L CA 0.961 55.797 54.840 -0.008 0.000 0.749 106 L CB -0.483 41.566 42.059 -0.016 0.000 0.901 106 L HN 0.317 nan 8.230 nan 0.000 0.433 107 L N -0.501 120.743 121.223 0.035 0.000 2.046 107 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 107 L C 2.082 178.980 176.870 0.046 0.000 1.077 107 L CA 1.068 55.950 54.840 0.070 0.000 0.747 107 L CB -0.680 41.440 42.059 0.101 0.000 0.896 107 L HN 0.282 nan 8.230 nan 0.000 0.432 108 D N -0.316 120.099 120.400 0.026 0.000 2.311 108 D HA -0.144 4.496 4.640 -0.001 0.000 0.212 108 D C 2.174 178.481 176.300 0.011 0.000 0.972 108 D CA 1.490 55.499 54.000 0.015 0.000 0.887 108 D CB 0.040 40.844 40.800 0.007 0.000 0.915 108 D HN 0.363 nan 8.370 nan 0.000 0.497 109 S N -0.688 115.018 115.700 0.010 0.000 2.575 109 S HA 0.101 4.571 4.470 -0.001 0.000 0.215 109 S C 0.869 175.473 174.600 0.006 0.000 0.966 109 S CA -0.421 57.782 58.200 0.004 0.000 0.911 109 S CB -0.032 63.167 63.200 -0.002 0.000 0.780 109 S HN 0.083 nan 8.310 nan 0.000 0.514 110 I N 2.878 123.458 120.570 0.017 0.000 2.416 110 I HA 0.217 4.386 4.170 -0.001 0.000 0.288 110 I C -0.188 175.935 176.117 0.011 0.000 1.051 110 I CA -0.386 60.925 61.300 0.018 0.000 1.375 110 I CB 0.663 38.691 38.000 0.047 0.000 1.407 110 I HN 0.102 nan 8.210 nan 0.000 0.516 111 D N 9.662 130.064 120.400 0.002 0.000 2.380 111 D HA 0.186 4.825 4.640 -0.001 0.000 0.230 111 D C -1.393 174.904 176.300 -0.005 0.000 1.154 111 D CA -2.340 51.659 54.000 -0.002 0.000 0.859 111 D CB 1.312 42.109 40.800 -0.006 0.000 1.045 111 D HN 0.217 nan 8.370 nan 0.000 0.495 112 P HA -0.187 nan 4.420 nan 0.000 0.218 112 P C 1.456 178.748 177.300 -0.014 0.000 1.148 112 P CA 0.609 63.703 63.100 -0.011 0.000 0.822 112 P CB 0.367 32.063 31.700 -0.007 0.000 0.784 113 R N 0.704 121.198 120.500 -0.009 0.000 2.117 113 R HA -0.133 4.206 4.340 -0.001 0.000 0.243 113 R C 0.755 177.047 176.300 -0.013 0.000 1.143 113 R CA 1.407 57.502 56.100 -0.009 0.000 0.968 113 R CB -0.073 30.222 30.300 -0.008 0.000 0.863 113 R HN 0.400 nan 8.270 nan 0.000 0.444 114 E N -0.182 120.008 120.200 -0.017 0.000 3.786 114 E HA 0.071 4.420 4.350 -0.001 0.000 0.367 114 E C -2.031 174.555 176.600 -0.022 0.000 1.072 114 E CA -0.388 55.998 56.400 -0.022 0.000 0.852 114 E CB 0.655 30.343 29.700 -0.019 0.000 1.231 114 E HN -0.088 nan 8.360 nan 0.000 0.510 115 D N 1.616 121.999 120.400 -0.029 0.000 2.643 115 D HA 0.301 4.941 4.640 -0.001 0.000 0.283 115 D C -1.775 174.501 176.300 -0.040 0.000 1.242 115 D CA -0.333 53.650 54.000 -0.028 0.000 0.863 115 D CB 2.083 42.871 40.800 -0.019 0.000 1.382 115 D HN 0.421 nan 8.370 nan 0.000 0.444 116 D N 0.835 121.211 120.400 -0.040 0.000 2.349 116 D HA 0.224 4.864 4.640 -0.001 0.000 0.232 116 D C 1.287 177.549 176.300 -0.064 0.000 1.071 116 D CA -0.493 53.475 54.000 -0.053 0.000 0.832 116 D CB 0.775 41.552 40.800 -0.039 0.000 1.086 116 D HN 0.465 nan 8.370 nan 0.000 0.504 117 I N 1.134 121.645 120.570 -0.099 0.000 3.251 117 I HA -0.036 4.133 4.170 -0.001 0.000 0.277 117 I C 1.224 177.272 176.117 -0.114 0.000 1.268 117 I CA -0.040 61.184 61.300 -0.127 0.000 1.449 117 I CB 0.084 37.939 38.000 -0.241 0.000 1.083 117 I HN 0.113 nan 8.210 nan 0.000 0.464 118 V N 2.306 122.166 119.914 -0.089 0.000 2.270 118 V HA -0.269 3.850 4.120 -0.001 0.000 0.245 118 V C 2.783 178.852 176.094 -0.041 0.000 1.043 118 V CA 2.529 64.796 62.300 -0.056 0.000 1.014 118 V CB -0.790 31.020 31.823 -0.022 0.000 0.645 118 V HN 0.529 nan 8.190 nan 0.000 0.447 119 K N -0.053 120.324 120.400 -0.037 0.000 2.057 119 K HA -0.178 4.142 4.320 -0.001 0.000 0.206 119 K C 2.176 178.757 176.600 -0.033 0.000 1.050 119 K CA 1.454 57.723 56.287 -0.031 0.000 0.935 119 K CB -0.078 32.405 32.500 -0.028 0.000 0.715 119 K HN 0.278 nan 8.250 nan 0.000 0.439 120 K N 0.161 120.539 120.400 -0.037 0.000 2.262 120 K HA 0.040 4.359 4.320 -0.001 0.000 0.200 120 K C 1.862 178.443 176.600 -0.031 0.000 1.049 120 K CA 0.468 56.737 56.287 -0.030 0.000 0.979 120 K CB 0.323 32.810 32.500 -0.023 0.000 0.773 120 K HN 0.280 nan 8.250 nan 0.000 0.474 121 L N -0.805 120.389 121.223 -0.048 0.000 2.666 121 L HA 0.176 4.516 4.340 -0.001 0.000 0.184 121 L C 2.071 178.913 176.870 -0.048 0.000 1.092 121 L CA 0.683 55.493 54.840 -0.049 0.000 0.857 121 L CB -0.417 41.595 42.059 -0.079 0.000 1.281 121 L HN -0.047 nan 8.230 nan 0.000 0.489 122 A N 0.156 122.937 122.820 -0.065 0.000 1.908 122 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 122 A C 2.104 179.677 177.584 -0.018 0.000 1.181 122 A CA 2.230 54.240 52.037 -0.046 0.000 0.627 122 A CB -0.829 18.138 19.000 -0.055 0.000 0.818 122 A HN 0.324 nan 8.150 nan 0.000 0.445 123 V N 0.317 120.220 119.914 -0.017 0.000 2.239 123 V HA -0.119 4.001 4.120 -0.001 0.000 0.242 123 V C -0.070 176.025 176.094 0.002 0.000 1.038 123 V CA 2.280 64.576 62.300 -0.006 0.000 1.002 123 V CB -1.476 30.339 31.823 -0.012 0.000 0.641 123 V HN 0.357 nan 8.190 nan 0.000 0.449 124 P HA -0.188 nan 4.420 nan 0.000 0.213 124 P C 2.093 179.404 177.300 0.018 0.000 1.170 124 P CA 1.525 64.627 63.100 0.004 0.000 0.902 124 P CB -0.119 31.574 31.700 -0.011 0.000 0.789 125 L N -0.703 120.522 121.223 0.003 0.000 2.011 125 L HA -0.202 4.137 4.340 -0.001 0.000 0.225 125 L C -0.558 176.336 176.870 0.040 0.000 1.084 125 L CA 3.078 57.920 54.840 0.004 0.000 0.791 125 L CB -2.008 40.048 42.059 -0.006 0.000 0.898 125 L HN 0.085 nan 8.230 nan 0.000 0.440 126 P HA -0.148 nan 4.420 nan 0.000 0.216 126 P C 1.854 179.207 177.300 0.087 0.000 1.153 126 P CA 1.444 64.579 63.100 0.059 0.000 0.848 126 P CB 0.013 31.741 31.700 0.045 0.000 0.787 127 I N -1.190 119.434 120.570 0.089 0.000 2.179 127 I HA -0.238 3.932 4.170 -0.001 0.000 0.242 127 I C 2.283 178.511 176.117 0.185 0.000 1.088 127 I CA 1.522 62.901 61.300 0.133 0.000 1.357 127 I CB -0.653 37.425 38.000 0.130 0.000 1.051 127 I HN -0.141 nan 8.210 nan 0.000 0.409 128 I N 0.110 120.777 120.570 0.161 0.000 2.208 128 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 128 I C 2.441 178.765 176.117 0.346 0.000 1.097 128 I CA 1.283 62.713 61.300 0.218 0.000 1.363 128 I CB -0.284 37.797 38.000 0.137 0.000 1.051 128 I HN 0.002 nan 8.210 nan 0.000 0.413 129 V N 0.183 120.286 119.914 0.315 0.000 2.358 129 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 129 V C 2.290 178.533 176.094 0.248 0.000 1.047 129 V CA 1.531 64.082 62.300 0.417 0.000 1.035 129 V CB -0.415 31.578 31.823 0.283 0.000 0.658 129 V HN 0.331 nan 8.190 nan 0.000 0.452 130 I N 0.091 120.770 120.570 0.181 0.000 2.394 130 I HA -0.150 4.019 4.170 -0.001 0.000 0.251 130 I C 2.455 178.658 176.117 0.143 0.000 1.136 130 I CA 1.377 62.767 61.300 0.149 0.000 1.425 130 I CB -0.266 37.795 38.000 0.102 0.000 1.079 130 I HN 0.195 nan 8.210 nan 0.000 0.425 131 S N 0.391 116.202 115.700 0.185 0.000 2.356 131 S HA -0.234 4.235 4.470 -0.001 0.000 0.223 131 S C 1.955 176.639 174.600 0.140 0.000 1.032 131 S CA 1.647 59.982 58.200 0.225 0.000 1.005 131 S CB -0.351 63.050 63.200 0.335 0.000 0.867 131 S HN 0.424 nan 8.310 nan 0.000 0.449 132 K N 1.741 122.190 120.400 0.082 0.000 2.009 132 K HA -0.048 4.271 4.320 -0.001 0.000 0.210 132 K C 1.845 178.411 176.600 -0.057 0.000 1.049 132 K CA 1.531 57.756 56.287 -0.104 0.000 0.929 132 K CB -0.599 31.595 32.500 -0.511 0.000 0.714 132 K HN 0.326 nan 8.250 nan 0.000 0.440 133 I N 0.245 120.823 120.570 0.014 0.000 2.163 133 I HA -0.262 3.907 4.170 -0.001 0.000 0.243 133 I C 1.887 178.043 176.117 0.065 0.000 1.085 133 I CA 0.891 62.230 61.300 0.066 0.000 1.347 133 I CB -0.272 37.841 38.000 0.188 0.000 1.044 133 I HN 0.174 nan 8.210 nan 0.000 0.408 134 L N 0.421 121.696 121.223 0.087 0.000 2.313 134 L HA 0.112 4.451 4.340 -0.001 0.000 0.214 134 L C 1.572 178.489 176.870 0.079 0.000 1.119 134 L CA 1.249 56.136 54.840 0.079 0.000 0.809 134 L CB -1.115 40.997 42.059 0.088 0.000 0.933 134 L HN 0.462 nan 8.230 nan 0.000 0.449 135 G N -0.016 108.834 108.800 0.084 0.000 2.212 135 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.255 135 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.255 135 G C 0.060 175.052 174.900 0.153 0.000 1.062 135 G CA 0.071 45.225 45.100 0.090 0.000 0.815 135 G HN 0.241 nan 8.290 nan 0.000 0.497 136 L N 0.625 121.977 121.223 0.215 0.000 2.280 136 L HA 0.372 4.712 4.340 -0.001 0.000 0.287 136 L C -1.857 175.243 176.870 0.383 0.000 1.023 136 L CA -2.318 52.729 54.840 0.344 0.000 0.819 136 L CB 1.635 43.958 42.059 0.439 0.000 1.212 136 L HN -0.152 nan 8.230 nan 0.000 0.420 137 P HA -0.116 nan 4.420 nan 0.000 0.252 137 P C 0.961 178.315 177.300 0.089 0.000 1.136 137 P CA 0.725 63.949 63.100 0.207 0.000 0.778 137 P CB 0.197 32.040 31.700 0.239 0.000 0.722 138 I N 3.135 123.744 120.570 0.065 0.000 2.756 138 I HA -0.169 4.000 4.170 -0.001 0.000 0.262 138 I C 1.554 177.578 176.117 -0.156 0.000 1.225 138 I CA 0.924 62.210 61.300 -0.023 0.000 1.472 138 I CB -0.694 37.352 38.000 0.077 0.000 1.094 138 I HN 0.384 nan 8.210 nan 0.000 0.454 139 E N 1.489 121.630 120.200 -0.098 0.000 2.482 139 E HA -0.120 4.230 4.350 -0.001 0.000 0.200 139 E C -0.414 176.066 176.600 -0.200 0.000 1.147 139 E CA 0.570 56.908 56.400 -0.102 0.000 0.912 139 E CB -0.464 29.220 29.700 -0.026 0.000 0.938 139 E HN 0.564 nan 8.360 nan 0.000 0.519 140 D N 0.374 120.518 120.400 -0.428 0.000 2.891 140 D HA 0.122 4.762 4.640 -0.001 0.000 0.332 140 D C 0.721 176.453 176.300 -0.946 0.000 1.369 140 D CA -0.262 53.335 54.000 -0.671 0.000 0.827 140 D CB 0.568 40.874 40.800 -0.823 0.000 1.141 140 D HN -0.066 nan 8.370 nan 0.000 0.464 141 K N 0.397 120.476 120.400 -0.535 0.000 2.001 141 K HA -0.116 4.203 4.320 -0.001 0.000 0.208 141 K C 1.494 177.911 176.600 -0.306 0.000 1.048 141 K CA 0.863 56.940 56.287 -0.350 0.000 0.932 141 K CB 0.284 32.678 32.500 -0.177 0.000 0.715 141 K HN -0.023 nan 8.250 nan 0.000 0.437 142 E N 1.043 121.073 120.200 -0.283 0.000 2.171 142 E HA -0.191 4.158 4.350 -0.001 0.000 0.197 142 E C 1.812 178.186 176.600 -0.376 0.000 0.997 142 E CA 1.410 57.659 56.400 -0.252 0.000 0.810 142 E CB 0.048 29.632 29.700 -0.192 0.000 0.738 142 E HN 0.057 nan 8.360 nan 0.000 0.467 143 K N -0.497 119.558 120.400 -0.575 0.000 2.044 143 K HA 0.103 4.422 4.320 -0.001 0.000 0.204 143 K C 2.011 177.865 176.600 -1.243 0.000 1.049 143 K CA 0.608 56.274 56.287 -1.035 0.000 0.945 143 K CB -0.508 31.273 32.500 -1.199 0.000 0.724 143 K HN 0.143 nan 8.250 nan 0.000 0.440 144 F N 0.839 120.224 119.950 -0.942 0.000 2.202 144 F HA -0.297 4.229 4.527 -0.001 0.000 0.301 144 F C 2.053 177.646 175.800 -0.345 0.000 1.082 144 F CA 0.632 58.316 58.000 -0.526 0.000 1.313 144 F CB -0.017 38.810 39.000 -0.289 0.000 1.024 144 F HN 0.036 nan 8.300 nan 0.000 0.495 145 K N 0.804 121.117 120.400 -0.145 0.000 2.002 145 K HA -0.193 4.126 4.320 -0.001 0.000 0.209 145 K C 1.702 178.223 176.600 -0.131 0.000 1.048 145 K CA 1.777 57.999 56.287 -0.109 0.000 0.930 145 K CB -0.162 32.266 32.500 -0.121 0.000 0.714 145 K HN 0.269 nan 8.250 nan 0.000 0.438 146 E N -0.770 119.275 120.200 -0.258 0.000 2.051 146 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 146 E C 1.754 178.338 176.600 -0.025 0.000 0.991 146 E CA 1.139 57.433 56.400 -0.176 0.000 0.799 146 E CB -0.237 29.321 29.700 -0.237 0.000 0.748 146 E HN 0.414 nan 8.360 nan 0.000 0.449 147 W N 1.150 122.423 121.300 -0.046 0.000 2.525 147 W HA 0.054 4.714 4.660 -0.001 0.000 0.259 147 W C 2.082 178.539 176.519 -0.104 0.000 1.253 147 W CA 0.163 57.447 57.345 -0.102 0.000 1.262 147 W CB -0.982 28.416 29.460 -0.104 0.000 1.122 147 W HN 0.006 nan 8.180 nan 0.000 0.607 148 S N 0.038 115.799 115.700 0.101 0.000 2.469 148 S HA -0.199 4.271 4.470 -0.001 0.000 0.238 148 S C 1.356 175.979 174.600 0.038 0.000 0.998 148 S CA 1.709 59.940 58.200 0.053 0.000 0.957 148 S CB -0.299 62.919 63.200 0.031 0.000 0.764 148 S HN 0.292 nan 8.310 nan 0.000 0.514 149 D N 1.386 121.805 120.400 0.032 0.000 2.264 149 D HA -0.022 4.617 4.640 -0.001 0.000 0.208 149 D C 1.416 177.716 176.300 -0.001 0.000 0.966 149 D CA 0.640 54.651 54.000 0.018 0.000 0.864 149 D CB -0.127 40.682 40.800 0.015 0.000 0.933 149 D HN 0.346 nan 8.370 nan 0.000 0.499 150 L N 0.237 121.443 121.223 -0.030 0.000 2.610 150 L HA 0.109 4.448 4.340 -0.001 0.000 0.232 150 L C 0.970 177.808 176.870 -0.053 0.000 1.149 150 L CA -0.363 54.425 54.840 -0.086 0.000 0.872 150 L CB -0.356 41.557 42.059 -0.242 0.000 0.992 150 L HN 0.009 nan 8.230 nan 0.000 0.447 151 V N 1.202 121.105 119.914 -0.019 0.000 2.752 151 V HA -0.134 3.985 4.120 -0.001 0.000 0.306 151 V C 1.685 177.732 176.094 -0.077 0.000 1.099 151 V CA 0.665 62.947 62.300 -0.030 0.000 1.240 151 V CB 1.240 33.098 31.823 0.059 0.000 0.887 151 V HN 0.403 nan 8.190 nan 0.000 0.499 152 A N 6.078 128.773 122.820 -0.209 0.000 1.927 152 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 152 A C 1.727 179.178 177.584 -0.222 0.000 1.185 152 A CA 2.485 54.362 52.037 -0.266 0.000 0.639 152 A CB -0.916 17.845 19.000 -0.397 0.000 0.820 152 A HN 0.975 nan 8.150 nan 0.000 0.451 153 F N -0.240 119.694 119.950 -0.027 0.000 2.192 153 F HA -0.128 4.398 4.527 -0.001 0.000 0.301 153 F C 1.535 177.307 175.800 -0.046 0.000 1.079 153 F CA 1.097 59.073 58.000 -0.041 0.000 1.303 153 F CB -0.183 38.799 39.000 -0.030 0.000 1.024 153 F HN 0.166 nan 8.300 nan 0.000 0.494 154 R N 1.355 121.931 120.500 0.126 0.000 2.438 154 R HA 0.252 4.592 4.340 -0.001 0.000 0.287 154 R C -0.720 175.594 176.300 0.022 0.000 1.077 154 R CA -0.446 55.691 56.100 0.063 0.000 1.034 154 R CB 0.458 30.787 30.300 0.049 0.000 0.993 154 R HN -0.023 nan 8.270 nan 0.000 0.459 155 L N 2.492 123.722 121.223 0.011 0.000 2.376 155 L HA 0.532 4.872 4.340 -0.001 0.000 0.267 155 L C 0.859 177.731 176.870 0.003 0.000 1.035 155 L CA -0.151 54.685 54.840 -0.006 0.000 0.800 155 L CB 1.262 43.309 42.059 -0.020 0.000 1.290 155 L HN 0.883 nan 8.230 nan 0.000 0.462 156 G N 0.302 109.102 108.800 0.001 0.000 2.572 156 G HA2 0.505 4.465 3.960 -0.001 0.000 0.261 156 G HA3 0.505 4.465 3.960 -0.001 0.000 0.261 156 G C -0.877 174.030 174.900 0.012 0.000 1.197 156 G CA -0.252 44.855 45.100 0.012 0.000 0.870 156 G HN 0.767 nan 8.290 nan 0.000 0.548 157 K N 0.610 121.021 120.400 0.019 0.000 2.562 157 K HA 0.420 4.739 4.320 -0.001 0.000 0.267 157 K C -3.061 173.554 176.600 0.026 0.000 0.938 157 K CA -1.358 54.940 56.287 0.018 0.000 0.840 157 K CB 1.728 34.238 32.500 0.016 0.000 1.390 157 K HN 0.274 nan 8.250 nan 0.000 0.428 158 P HA -0.023 nan 4.420 nan 0.000 0.269 158 P C 0.269 177.591 177.300 0.037 0.000 1.185 158 P CA 1.515 64.632 63.100 0.027 0.000 0.769 158 P CB 0.216 31.928 31.700 0.020 0.000 0.809 159 G N 1.639 110.465 108.800 0.043 0.000 2.395 159 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.300 159 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.300 159 G C 0.636 175.582 174.900 0.077 0.000 0.998 159 G CA 0.219 45.353 45.100 0.057 0.000 1.046 159 G HN 0.683 nan 8.290 nan 0.000 0.513 160 E N -1.000 119.247 120.200 0.080 0.000 2.539 160 E HA 0.084 4.433 4.350 -0.001 0.000 0.215 160 E C 2.278 178.942 176.600 0.108 0.000 0.965 160 E CA -0.394 56.059 56.400 0.088 0.000 1.019 160 E CB 0.120 29.858 29.700 0.065 0.000 1.059 160 E HN 0.454 nan 8.360 nan 0.000 0.496 161 I N 1.087 121.726 120.570 0.115 0.000 2.087 161 I HA -0.313 3.856 4.170 -0.001 0.000 0.240 161 I C 2.295 178.499 176.117 0.145 0.000 1.054 161 I CA 1.594 62.968 61.300 0.122 0.000 1.311 161 I CB -1.485 36.585 38.000 0.118 0.000 1.024 161 I HN 0.132 nan 8.210 nan 0.000 0.402 162 F N 2.065 122.049 119.950 0.057 0.000 2.171 162 F HA -0.215 4.312 4.527 -0.001 0.000 0.300 162 F C 2.459 178.301 175.800 0.070 0.000 1.090 162 F CA 1.540 59.575 58.000 0.059 0.000 1.293 162 F CB -0.012 39.015 39.000 0.045 0.000 1.013 162 F HN 0.070 nan 8.300 nan 0.000 0.486 163 E N 0.809 121.059 120.200 0.084 0.000 2.028 163 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 163 E C 2.468 179.046 176.600 -0.038 0.000 0.988 163 E CA 1.344 57.751 56.400 0.012 0.000 0.799 163 E CB -0.998 28.759 29.700 0.094 0.000 0.755 163 E HN 0.454 nan 8.360 nan 0.000 0.447 164 L N 0.577 121.813 121.223 0.021 0.000 2.042 164 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 164 L C 2.485 179.419 176.870 0.107 0.000 1.076 164 L CA 1.433 56.305 54.840 0.054 0.000 0.749 164 L CB -0.893 41.241 42.059 0.125 0.000 0.893 164 L HN 0.223 nan 8.230 nan 0.000 0.432 165 G N 0.030 108.861 108.800 0.051 0.000 2.440 165 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.218 165 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.218 165 G C 1.658 176.542 174.900 -0.027 0.000 1.154 165 G CA 1.051 46.176 45.100 0.042 0.000 0.767 165 G HN 0.293 nan 8.290 nan 0.000 0.552 166 K N 0.515 120.800 120.400 -0.192 0.000 2.026 166 K HA -0.058 4.261 4.320 -0.001 0.000 0.208 166 K C 2.476 179.065 176.600 -0.019 0.000 1.048 166 K CA 1.473 57.658 56.287 -0.169 0.000 0.929 166 K CB -0.182 32.150 32.500 -0.280 0.000 0.713 166 K HN 0.203 nan 8.250 nan 0.000 0.439 167 K N -0.695 119.707 120.400 0.002 0.000 2.097 167 K HA -0.174 4.145 4.320 -0.001 0.000 0.206 167 K C 2.157 178.621 176.600 -0.226 0.000 1.049 167 K CA 1.722 58.033 56.287 0.040 0.000 0.933 167 K CB -0.224 32.302 32.500 0.043 0.000 0.717 167 K HN 0.282 nan 8.250 nan 0.000 0.442 168 Y N 0.658 120.880 120.300 -0.129 0.000 2.242 168 Y HA -0.202 4.347 4.550 -0.001 0.000 0.291 168 Y C 2.256 178.062 175.900 -0.157 0.000 1.137 168 Y CA 0.530 58.534 58.100 -0.161 0.000 1.181 168 Y CB 0.080 38.491 38.460 -0.081 0.000 0.989 168 Y HN -0.007 nan 8.280 nan 0.000 0.527 169 L N 0.192 121.457 121.223 0.070 0.000 2.017 169 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 169 L C 2.125 178.984 176.870 -0.018 0.000 1.073 169 L CA 1.842 56.702 54.840 0.035 0.000 0.745 169 L CB -0.306 41.767 42.059 0.024 0.000 0.894 169 L HN 0.227 nan 8.230 nan 0.000 0.432 170 E N -0.708 119.465 120.200 -0.045 0.000 2.047 170 E HA -0.269 4.080 4.350 -0.001 0.000 0.191 170 E C 2.109 178.463 176.600 -0.409 0.000 0.987 170 E CA 1.329 57.713 56.400 -0.028 0.000 0.799 170 E CB -0.472 29.392 29.700 0.273 0.000 0.752 170 E HN 0.344 nan 8.360 nan 0.000 0.449 171 L N 1.603 122.206 121.223 -1.034 0.000 2.013 171 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 171 L C 2.162 178.752 176.870 -0.467 0.000 1.073 171 L CA 1.667 55.660 54.840 -1.411 0.000 0.753 171 L CB -0.350 40.960 42.059 -1.248 0.000 0.890 171 L HN 0.114 nan 8.230 nan 0.000 0.432 172 I N -0.510 119.930 120.570 -0.217 0.000 2.226 172 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 172 I C 2.495 178.618 176.117 0.010 0.000 1.100 172 I CA 1.322 62.597 61.300 -0.041 0.000 1.374 172 I CB -1.093 36.922 38.000 0.025 0.000 1.057 172 I HN 0.457 nan 8.210 nan 0.000 0.413 173 G N -0.069 108.740 108.800 0.015 0.000 2.440 173 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.218 173 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.218 173 G C 1.641 176.618 174.900 0.128 0.000 1.154 173 G CA 0.892 46.032 45.100 0.067 0.000 0.767 173 G HN 0.402 nan 8.290 nan 0.000 0.552 174 Y N 1.195 121.533 120.300 0.063 0.000 2.128 174 Y HA -0.175 4.374 4.550 -0.001 0.000 0.284 174 Y C 2.856 178.940 175.900 0.306 0.000 1.154 174 Y CA 1.927 60.172 58.100 0.242 0.000 1.149 174 Y CB -0.326 38.276 38.460 0.237 0.000 0.976 174 Y HN 0.048 nan 8.280 nan 0.000 0.505 175 V N 0.815 120.885 119.914 0.261 0.000 2.233 175 V HA -0.362 3.758 4.120 -0.001 0.000 0.247 175 V C 2.320 178.464 176.094 0.083 0.000 1.050 175 V CA 2.450 64.855 62.300 0.175 0.000 1.010 175 V CB -0.776 31.120 31.823 0.121 0.000 0.637 175 V HN 0.323 nan 8.190 nan 0.000 0.444 176 K N -0.202 120.232 120.400 0.057 0.000 2.127 176 K HA -0.257 4.062 4.320 -0.001 0.000 0.208 176 K C 1.737 178.324 176.600 -0.022 0.000 1.047 176 K CA 2.089 58.388 56.287 0.020 0.000 0.927 176 K CB -0.296 32.217 32.500 0.021 0.000 0.716 176 K HN 0.484 nan 8.250 nan 0.000 0.450 177 D N -1.173 119.202 120.400 -0.042 0.000 2.347 177 D HA -0.045 4.594 4.640 -0.001 0.000 0.215 177 D C 0.737 176.769 176.300 -0.447 0.000 0.976 177 D CA 1.030 54.902 54.000 -0.214 0.000 0.884 177 D CB 0.201 40.854 40.800 -0.245 0.000 0.915 177 D HN 0.346 nan 8.370 nan 0.000 0.526 178 H N -1.442 117.502 119.070 -0.211 0.000 3.058 178 H HA 0.312 4.867 4.556 -0.001 0.000 0.266 178 H C 1.605 176.889 175.328 -0.074 0.000 1.135 178 H CA -0.189 55.755 56.048 -0.174 0.000 1.174 178 H CB 0.197 29.781 29.762 -0.296 0.000 1.581 178 H HN -0.063 nan 8.280 nan 0.000 0.553 179 L N 0.315 121.560 121.223 0.037 0.000 2.151 179 L HA -0.294 4.046 4.340 -0.001 0.000 0.215 179 L C 0.690 177.564 176.870 0.007 0.000 1.084 179 L CA 1.930 56.784 54.840 0.023 0.000 0.764 179 L CB -0.277 41.784 42.059 0.004 0.000 0.891 179 L HN 0.403 nan 8.230 nan 0.000 0.435 180 N N -2.005 116.689 118.700 -0.009 0.000 2.205 180 N HA 0.013 4.753 4.740 -0.001 0.000 0.201 180 N C 0.538 176.045 175.510 -0.005 0.000 1.128 180 N CA 0.348 53.390 53.050 -0.014 0.000 0.867 180 N CB 0.573 39.044 38.487 -0.026 0.000 0.996 180 N HN 0.121 nan 8.380 nan 0.000 0.503 181 S N -0.657 115.051 115.700 0.012 0.000 2.588 181 S HA 0.395 4.865 4.470 -0.001 0.000 0.245 181 S C 0.691 175.325 174.600 0.056 0.000 1.021 181 S CA -0.851 57.366 58.200 0.027 0.000 1.006 181 S CB 0.582 63.798 63.200 0.025 0.000 0.830 181 S HN 0.293 nan 8.310 nan 0.000 0.468 182 G N 1.534 110.361 108.800 0.046 0.000 2.613 182 G HA2 0.592 4.551 3.960 -0.001 0.000 0.303 182 G HA3 0.592 4.551 3.960 -0.001 0.000 0.303 182 G C 0.077 174.990 174.900 0.022 0.000 1.312 182 G CA -0.468 44.662 45.100 0.050 0.000 1.036 182 G HN 0.331 nan 8.290 nan 0.000 0.513 183 T N -2.661 111.903 114.554 0.017 0.000 2.732 183 T HA 0.194 4.543 4.350 -0.001 0.000 0.287 183 T C 1.552 176.240 174.700 -0.020 0.000 0.993 183 T CA 0.725 62.824 62.100 -0.002 0.000 0.966 183 T CB 1.115 69.981 68.868 -0.003 0.000 1.047 183 T HN 0.759 nan 8.240 nan 0.000 0.527 184 E N 0.066 120.248 120.200 -0.029 0.000 2.187 184 E HA -0.205 4.145 4.350 -0.001 0.000 0.199 184 E C 1.803 178.365 176.600 -0.063 0.000 1.004 184 E CA 1.691 58.066 56.400 -0.043 0.000 0.813 184 E CB -0.898 28.777 29.700 -0.041 0.000 0.736 184 E HN 0.451 nan 8.360 nan 0.000 0.468 185 V N 1.557 121.432 119.914 -0.065 0.000 2.231 185 V HA -0.310 3.810 4.120 -0.001 0.000 0.248 185 V C 2.553 178.581 176.094 -0.109 0.000 1.054 185 V CA 1.943 64.189 62.300 -0.089 0.000 1.015 185 V CB -0.912 30.867 31.823 -0.073 0.000 0.638 185 V HN 0.472 nan 8.190 nan 0.000 0.444 186 V N -0.680 119.190 119.914 -0.073 0.000 2.453 186 V HA -0.163 3.957 4.120 -0.001 0.000 0.247 186 V C 2.392 178.433 176.094 -0.089 0.000 1.048 186 V CA 2.427 64.679 62.300 -0.079 0.000 1.049 186 V CB -0.052 31.760 31.823 -0.019 0.000 0.672 186 V HN 0.561 nan 8.190 nan 0.000 0.457 187 S N 0.283 115.945 115.700 -0.065 0.000 2.365 187 S HA -0.272 4.197 4.470 -0.001 0.000 0.225 187 S C 2.041 176.590 174.600 -0.085 0.000 1.039 187 S CA 2.319 60.482 58.200 -0.060 0.000 1.033 187 S CB -0.590 62.583 63.200 -0.046 0.000 0.887 187 S HN 0.733 nan 8.310 nan 0.000 0.447 188 R N 0.653 121.092 120.500 -0.103 0.000 2.105 188 R HA -0.107 4.233 4.340 -0.001 0.000 0.239 188 R C 2.023 178.223 176.300 -0.167 0.000 1.135 188 R CA 1.474 57.501 56.100 -0.121 0.000 0.967 188 R CB -0.389 29.834 30.300 -0.128 0.000 0.861 188 R HN 0.275 nan 8.270 nan 0.000 0.442 189 V N -0.320 119.454 119.914 -0.234 0.000 2.270 189 V HA -0.195 3.925 4.120 -0.001 0.000 0.245 189 V C 2.267 178.255 176.094 -0.177 0.000 1.043 189 V CA 1.619 63.727 62.300 -0.320 0.000 1.014 189 V CB -0.235 31.316 31.823 -0.454 0.000 0.645 189 V HN 0.191 nan 8.190 nan 0.000 0.447 190 V N 0.593 120.433 119.914 -0.124 0.000 2.469 190 V HA -0.176 3.943 4.120 -0.001 0.000 0.251 190 V C 1.523 177.578 176.094 -0.064 0.000 1.064 190 V CA 1.696 63.952 62.300 -0.074 0.000 1.066 190 V CB -0.687 31.105 31.823 -0.052 0.000 0.667 190 V HN 0.591 nan 8.190 nan 0.000 0.461 191 N N 0.551 119.207 118.700 -0.072 0.000 2.378 191 N HA 0.108 4.848 4.740 -0.001 0.000 0.243 191 N C 0.428 175.902 175.510 -0.059 0.000 1.137 191 N CA 0.270 53.286 53.050 -0.057 0.000 0.862 191 N CB 0.478 38.934 38.487 -0.052 0.000 1.116 191 N HN 0.648 nan 8.380 nan 0.000 0.499 192 S N 0.173 115.833 115.700 -0.066 0.000 2.768 192 S HA 0.270 4.739 4.470 -0.001 0.000 0.300 192 S C 0.909 175.485 174.600 -0.040 0.000 1.122 192 S CA -0.750 57.415 58.200 -0.059 0.000 0.995 192 S CB 1.080 64.233 63.200 -0.079 0.000 1.195 192 S HN 0.233 nan 8.310 nan 0.000 0.547 193 N N 0.264 118.946 118.700 -0.031 0.000 2.370 193 N HA 0.081 4.821 4.740 -0.001 0.000 0.198 193 N C 0.077 175.578 175.510 -0.013 0.000 1.156 193 N CA -0.098 52.938 53.050 -0.022 0.000 0.839 193 N CB -0.650 37.824 38.487 -0.022 0.000 0.989 193 N HN 0.581 nan 8.380 nan 0.000 0.468 194 L N 1.218 122.437 121.223 -0.007 0.000 2.464 194 L HA 0.117 4.456 4.340 -0.001 0.000 0.264 194 L C 0.988 177.859 176.870 0.002 0.000 1.199 194 L CA -0.480 54.371 54.840 0.018 0.000 0.818 194 L CB 0.719 42.805 42.059 0.046 0.000 1.102 194 L HN 0.198 nan 8.230 nan 0.000 0.473 195 S N -0.079 115.621 115.700 0.000 0.000 2.617 195 S HA 0.037 4.506 4.470 -0.001 0.000 0.259 195 S C 0.482 175.072 174.600 -0.017 0.000 1.301 195 S CA -0.746 57.440 58.200 -0.024 0.000 0.984 195 S CB 0.819 63.984 63.200 -0.058 0.000 0.954 195 S HN 0.555 nan 8.310 nan 0.000 0.572 196 D N 0.379 120.765 120.400 -0.022 0.000 2.144 196 D HA 0.002 4.641 4.640 -0.001 0.000 0.200 196 D C 1.705 177.999 176.300 -0.011 0.000 0.978 196 D CA 0.955 54.947 54.000 -0.012 0.000 0.833 196 D CB -0.339 40.456 40.800 -0.008 0.000 0.961 196 D HN 0.530 nan 8.370 nan 0.000 0.470 197 I N 0.773 121.323 120.570 -0.033 0.000 2.202 197 I HA -0.219 3.951 4.170 -0.001 0.000 0.242 197 I C 2.138 178.253 176.117 -0.004 0.000 1.091 197 I CA 1.100 62.377 61.300 -0.038 0.000 1.368 197 I CB -0.180 37.761 38.000 -0.098 0.000 1.058 197 I HN -0.023 nan 8.210 nan 0.000 0.410 198 E N 0.810 121.002 120.200 -0.013 0.000 2.153 198 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 198 E C 2.113 178.784 176.600 0.119 0.000 0.988 198 E CA 1.085 57.514 56.400 0.048 0.000 0.811 198 E CB 0.028 29.785 29.700 0.095 0.000 0.746 198 E HN 0.434 nan 8.360 nan 0.000 0.466 199 K N 0.155 120.600 120.400 0.076 0.000 2.103 199 K HA -0.118 4.201 4.320 -0.001 0.000 0.204 199 K C 2.014 178.663 176.600 0.081 0.000 1.052 199 K CA 0.542 56.869 56.287 0.068 0.000 0.945 199 K CB -0.028 32.477 32.500 0.009 0.000 0.722 199 K HN 0.004 nan 8.250 nan 0.000 0.443 200 L N 0.795 122.050 121.223 0.054 0.000 1.994 200 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 200 L C 2.323 179.229 176.870 0.059 0.000 1.071 200 L CA 1.973 56.841 54.840 0.046 0.000 0.745 200 L CB -1.212 40.859 42.059 0.020 0.000 0.892 200 L HN 0.256 nan 8.230 nan 0.000 0.431 201 G N -2.239 106.592 108.800 0.052 0.000 2.433 201 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.216 201 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.216 201 G C 1.622 176.566 174.900 0.075 0.000 1.186 201 G CA 0.874 45.990 45.100 0.026 0.000 0.779 201 G HN 0.382 nan 8.290 nan 0.000 0.543 202 Y N 1.187 121.485 120.300 -0.004 0.000 2.151 202 Y HA -0.166 4.383 4.550 -0.001 0.000 0.284 202 Y C 2.686 178.588 175.900 0.004 0.000 1.166 202 Y CA 0.959 59.063 58.100 0.007 0.000 1.163 202 Y CB -0.078 38.388 38.460 0.010 0.000 0.974 202 Y HN 0.102 nan 8.280 nan 0.000 0.511 203 I N -0.345 120.373 120.570 0.246 0.000 2.353 203 I HA -0.268 3.902 4.170 -0.001 0.000 0.248 203 I C 2.428 178.602 176.117 0.096 0.000 1.119 203 I CA 1.288 62.679 61.300 0.151 0.000 1.417 203 I CB -1.263 36.793 38.000 0.093 0.000 1.078 203 I HN 0.254 nan 8.210 nan 0.000 0.421 204 I N 0.247 120.855 120.570 0.064 0.000 2.315 204 I HA -0.284 3.885 4.170 -0.001 0.000 0.248 204 I C 2.543 178.666 176.117 0.010 0.000 1.117 204 I CA 0.796 62.106 61.300 0.016 0.000 1.404 204 I CB -0.318 37.682 38.000 -0.000 0.000 1.071 204 I HN 0.180 nan 8.210 nan 0.000 0.419 205 L N 1.098 122.331 121.223 0.017 0.000 1.970 205 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 205 L C 2.336 179.230 176.870 0.041 0.000 1.071 205 L CA 1.981 56.818 54.840 -0.005 0.000 0.751 205 L CB -0.646 41.377 42.059 -0.061 0.000 0.889 205 L HN 0.124 nan 8.230 nan 0.000 0.432 206 L N -1.116 120.163 121.223 0.093 0.000 2.079 206 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 206 L C 2.549 179.477 176.870 0.097 0.000 1.081 206 L CA 1.191 56.112 54.840 0.135 0.000 0.752 206 L CB -0.673 41.491 42.059 0.176 0.000 0.896 206 L HN 0.406 nan 8.230 nan 0.000 0.433 207 L N 0.425 121.668 121.223 0.033 0.000 2.072 207 L HA -0.134 4.206 4.340 -0.001 0.000 0.205 207 L C 2.103 178.936 176.870 -0.062 0.000 1.079 207 L CA 1.820 56.626 54.840 -0.055 0.000 0.752 207 L CB -0.135 41.838 42.059 -0.143 0.000 0.906 207 L HN 0.303 nan 8.230 nan 0.000 0.436 208 I N -4.664 115.891 120.570 -0.025 0.000 4.035 208 I HA 0.339 4.508 4.170 -0.001 0.000 0.321 208 I C 2.113 178.251 176.117 0.036 0.000 1.289 208 I CA 0.661 61.959 61.300 -0.003 0.000 1.236 208 I CB -0.495 37.504 38.000 -0.002 0.000 1.076 208 I HN 0.023 nan 8.210 nan 0.000 0.418 209 A N 2.000 124.846 122.820 0.045 0.000 1.986 209 A HA -0.074 4.246 4.320 -0.001 0.000 0.220 209 A C 2.106 179.780 177.584 0.149 0.000 1.171 209 A CA 1.972 54.055 52.037 0.078 0.000 0.640 209 A CB -1.238 17.807 19.000 0.074 0.000 0.811 209 A HN 0.613 nan 8.150 nan 0.000 0.451 210 G N -1.932 106.940 108.800 0.121 0.000 3.575 210 G HA2 0.183 4.143 3.960 -0.001 0.000 0.273 210 G HA3 0.183 4.143 3.960 -0.001 0.000 0.273 210 G C 0.750 175.704 174.900 0.091 0.000 1.053 210 G CA 0.278 45.453 45.100 0.125 0.000 0.803 210 G HN 0.358 nan 8.290 nan 0.000 0.528 211 N N 1.331 120.077 118.700 0.078 0.000 2.081 211 N HA -0.055 4.684 4.740 -0.001 0.000 0.191 211 N C 1.927 177.471 175.510 0.058 0.000 1.053 211 N CA 0.905 53.990 53.050 0.059 0.000 0.846 211 N CB -0.243 38.271 38.487 0.045 0.000 1.032 211 N HN 0.338 nan 8.380 nan 0.000 0.431 212 E N 0.057 120.295 120.200 0.064 0.000 2.118 212 E HA -0.155 4.195 4.350 -0.001 0.000 0.195 212 E C 1.866 178.494 176.600 0.046 0.000 0.992 212 E CA 1.734 58.165 56.400 0.052 0.000 0.804 212 E CB -0.173 29.564 29.700 0.061 0.000 0.741 212 E HN 0.583 nan 8.360 nan 0.000 0.458 213 T N -1.465 113.130 114.554 0.068 0.000 2.777 213 T HA -0.112 4.238 4.350 -0.001 0.000 0.266 213 T C 2.106 176.827 174.700 0.035 0.000 1.040 213 T CA 1.609 63.730 62.100 0.035 0.000 1.141 213 T CB -0.592 68.316 68.868 0.067 0.000 0.868 213 T HN -0.046 nan 8.240 nan 0.000 0.444 214 T N 1.634 116.225 114.554 0.063 0.000 2.821 214 T HA -0.044 4.305 4.350 -0.001 0.000 0.267 214 T C 2.218 176.938 174.700 0.034 0.000 1.046 214 T CA 1.608 63.744 62.100 0.060 0.000 1.139 214 T CB -0.802 68.103 68.868 0.062 0.000 0.871 214 T HN 0.483 nan 8.240 nan 0.000 0.454 215 T N 2.413 116.983 114.554 0.028 0.000 2.674 215 T HA -0.112 4.238 4.350 -0.001 0.000 0.265 215 T C 2.075 176.782 174.700 0.011 0.000 1.039 215 T CA 1.118 63.226 62.100 0.015 0.000 1.150 215 T CB -0.409 68.469 68.868 0.017 0.000 0.864 215 T HN 0.287 nan 8.240 nan 0.000 0.427 216 N N 1.346 120.054 118.700 0.014 0.000 2.104 216 N HA -0.070 4.669 4.740 -0.001 0.000 0.190 216 N C 1.689 177.201 175.510 0.002 0.000 1.024 216 N CA 0.659 53.718 53.050 0.015 0.000 0.853 216 N CB -0.738 37.742 38.487 -0.013 0.000 1.008 216 N HN 0.219 nan 8.380 nan 0.000 0.424 217 L N 1.049 122.265 121.223 -0.012 0.000 2.012 217 L HA -0.045 4.294 4.340 -0.001 0.000 0.210 217 L C 1.889 178.738 176.870 -0.035 0.000 1.073 217 L CA 1.404 56.230 54.840 -0.023 0.000 0.748 217 L CB -0.721 41.341 42.059 0.005 0.000 0.891 217 L HN 0.135 nan 8.230 nan 0.000 0.431 218 I N -1.061 119.495 120.570 -0.023 0.000 2.179 218 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 218 I C 2.378 178.433 176.117 -0.103 0.000 1.088 218 I CA 1.424 62.695 61.300 -0.049 0.000 1.357 218 I CB -0.343 37.635 38.000 -0.036 0.000 1.051 218 I HN 0.243 nan 8.210 nan 0.000 0.409 219 S N 0.803 116.462 115.700 -0.069 0.000 2.345 219 S HA -0.151 4.318 4.470 -0.001 0.000 0.220 219 S C 1.746 176.288 174.600 -0.097 0.000 1.031 219 S CA 1.394 59.544 58.200 -0.082 0.000 0.996 219 S CB -0.409 62.818 63.200 0.045 0.000 0.882 219 S HN 0.421 nan 8.310 nan 0.000 0.445 220 N N 1.473 120.176 118.700 0.004 0.000 2.205 220 N HA -0.008 4.732 4.740 -0.001 0.000 0.186 220 N C 1.824 177.228 175.510 -0.177 0.000 1.015 220 N CA 0.938 54.000 53.050 0.021 0.000 0.862 220 N CB -0.591 37.929 38.487 0.056 0.000 0.986 220 N HN 0.214 nan 8.380 nan 0.000 0.429 221 S N 0.037 115.553 115.700 -0.307 0.000 2.345 221 S HA -0.037 4.433 4.470 -0.001 0.000 0.220 221 S C 2.191 176.209 174.600 -0.970 0.000 1.031 221 S CA 0.745 58.486 58.200 -0.766 0.000 0.996 221 S CB -0.291 62.536 63.200 -0.621 0.000 0.882 221 S HN 0.070 nan 8.310 nan 0.000 0.445 222 V N 2.656 122.311 119.914 -0.431 0.000 2.324 222 V HA -0.201 3.918 4.120 -0.001 0.000 0.250 222 V C 2.209 178.254 176.094 -0.082 0.000 1.060 222 V CA 1.398 63.666 62.300 -0.052 0.000 1.042 222 V CB -0.641 31.144 31.823 -0.064 0.000 0.650 222 V HN 0.421 nan 8.190 nan 0.000 0.450 223 I N 0.175 120.603 120.570 -0.237 0.000 2.113 223 I HA -0.207 3.962 4.170 -0.001 0.000 0.238 223 I C 2.357 178.308 176.117 -0.277 0.000 1.070 223 I CA 1.908 63.059 61.300 -0.248 0.000 1.332 223 I CB -1.231 36.596 38.000 -0.288 0.000 1.044 223 I HN 0.363 nan 8.210 nan 0.000 0.402 224 D N 0.559 120.753 120.400 -0.344 0.000 2.144 224 D HA -0.175 4.464 4.640 -0.001 0.000 0.199 224 D C 2.145 178.242 176.300 -0.338 0.000 0.984 224 D CA 1.122 54.855 54.000 -0.444 0.000 0.834 224 D CB -0.276 40.278 40.800 -0.410 0.000 0.955 224 D HN 0.187 nan 8.370 nan 0.000 0.465 225 F N 1.268 120.925 119.950 -0.488 0.000 2.186 225 F HA -0.076 4.450 4.527 -0.001 0.000 0.299 225 F C 2.551 178.069 175.800 -0.470 0.000 1.090 225 F CA 0.718 58.302 58.000 -0.693 0.000 1.307 225 F CB -1.330 36.833 39.000 -1.395 0.000 1.019 225 F HN -0.070 nan 8.300 nan 0.000 0.489 226 T N 0.717 115.316 114.554 0.075 0.000 2.668 226 T HA -0.157 4.193 4.350 -0.001 0.000 0.258 226 T C 2.040 176.755 174.700 0.025 0.000 1.051 226 T CA 1.499 63.772 62.100 0.288 0.000 1.155 226 T CB -0.368 68.673 68.868 0.287 0.000 0.864 226 T HN 0.261 nan 8.240 nan 0.000 0.413 227 R N 0.627 121.016 120.500 -0.185 0.000 2.159 227 R HA -0.051 4.288 4.340 -0.001 0.000 0.237 227 R C 1.183 177.280 176.300 -0.337 0.000 1.131 227 R CA 1.624 57.523 56.100 -0.334 0.000 0.982 227 R CB -0.609 29.353 30.300 -0.563 0.000 0.868 227 R HN 0.310 nan 8.270 nan 0.000 0.453 228 F N 1.365 121.232 119.950 -0.138 0.000 2.664 228 F HA 0.308 4.835 4.527 -0.001 0.000 0.303 228 F C -0.084 175.661 175.800 -0.092 0.000 1.092 228 F CA -1.163 56.741 58.000 -0.160 0.000 1.305 228 F CB -0.182 38.616 39.000 -0.337 0.000 1.054 228 F HN 0.036 nan 8.300 nan 0.000 0.565 229 N N 1.511 120.278 118.700 0.112 0.000 2.688 229 N HA -0.225 4.514 4.740 -0.001 0.000 0.258 229 N C 0.353 175.911 175.510 0.080 0.000 1.016 229 N CA 0.526 53.656 53.050 0.134 0.000 0.747 229 N CB -1.443 37.116 38.487 0.120 0.000 0.895 229 N HN 0.384 nan 8.380 nan 0.000 0.543 230 L N -2.617 118.597 121.223 -0.015 0.000 2.766 230 L HA 0.190 4.529 4.340 -0.001 0.000 0.242 230 L C 1.774 178.531 176.870 -0.188 0.000 1.136 230 L CA -0.359 54.400 54.840 -0.135 0.000 0.933 230 L CB -0.051 41.868 42.059 -0.234 0.000 1.241 230 L HN 0.265 nan 8.230 nan 0.000 0.522 231 W N 0.930 122.218 121.300 -0.021 0.000 2.342 231 W HA -0.215 4.444 4.660 -0.001 0.000 0.297 231 W C 2.663 179.120 176.519 -0.103 0.000 1.213 231 W CA 1.224 58.555 57.345 -0.024 0.000 1.251 231 W CB -0.076 29.469 29.460 0.141 0.000 1.136 231 W HN 0.228 nan 8.180 nan 0.000 0.526 232 Q N 0.161 120.049 119.800 0.148 0.000 2.016 232 Q HA -0.186 4.153 4.340 -0.001 0.000 0.200 232 Q C 2.489 178.471 176.000 -0.031 0.000 0.978 232 Q CA 1.309 57.139 55.803 0.046 0.000 0.833 232 Q CB -0.185 28.583 28.738 0.050 0.000 0.895 232 Q HN 0.154 nan 8.270 nan 0.000 0.427 233 R N 0.155 120.619 120.500 -0.060 0.000 2.080 233 R HA -0.144 4.195 4.340 -0.001 0.000 0.236 233 R C 2.341 178.531 176.300 -0.184 0.000 1.137 233 R CA 1.452 57.489 56.100 -0.105 0.000 0.943 233 R CB -0.624 29.612 30.300 -0.107 0.000 0.846 233 R HN 0.353 nan 8.270 nan 0.000 0.431 234 I N 0.381 120.776 120.570 -0.292 0.000 2.145 234 I HA -0.364 3.806 4.170 -0.001 0.000 0.244 234 I C 2.798 178.578 176.117 -0.561 0.000 1.075 234 I CA 1.560 62.554 61.300 -0.511 0.000 1.332 234 I CB -0.258 37.304 38.000 -0.730 0.000 1.033 234 I HN 0.182 nan 8.210 nan 0.000 0.410 235 R N 0.389 120.699 120.500 -0.318 0.000 2.061 235 R HA -0.153 4.186 4.340 -0.001 0.000 0.230 235 R C 2.282 178.534 176.300 -0.079 0.000 1.140 235 R CA 1.673 57.694 56.100 -0.132 0.000 0.940 235 R CB -0.321 29.973 30.300 -0.009 0.000 0.839 235 R HN 0.452 nan 8.270 nan 0.000 0.429 236 E N 0.553 120.709 120.200 -0.075 0.000 2.023 236 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 236 E C 1.699 178.268 176.600 -0.051 0.000 1.003 236 E CA 1.587 57.959 56.400 -0.047 0.000 0.809 236 E CB -0.070 29.605 29.700 -0.042 0.000 0.755 236 E HN 0.486 nan 8.360 nan 0.000 0.449 237 E N 0.652 120.801 120.200 -0.085 0.000 2.481 237 E HA -0.057 4.292 4.350 -0.001 0.000 0.195 237 E C 0.099 176.654 176.600 -0.076 0.000 1.047 237 E CA 0.081 56.437 56.400 -0.073 0.000 0.867 237 E CB -0.211 29.439 29.700 -0.083 0.000 0.858 237 E HN 0.119 nan 8.360 nan 0.000 0.513 238 N N 0.884 119.513 118.700 -0.118 0.000 2.708 238 N HA -0.185 4.555 4.740 -0.001 0.000 0.255 238 N C -0.541 174.909 175.510 -0.100 0.000 1.046 238 N CA 0.274 53.284 53.050 -0.067 0.000 0.715 238 N CB -1.411 37.122 38.487 0.076 0.000 0.895 238 N HN 0.259 nan 8.380 nan 0.000 0.545 239 L N 0.565 121.617 121.223 -0.285 0.000 2.848 239 L HA 0.204 4.544 4.340 -0.001 0.000 0.240 239 L C 1.169 177.941 176.870 -0.163 0.000 1.232 239 L CA -0.559 54.169 54.840 -0.186 0.000 1.031 239 L CB -0.292 41.643 42.059 -0.206 0.000 1.338 239 L HN 0.204 nan 8.230 nan 0.000 0.509 240 Y N 0.220 120.514 120.300 -0.010 0.000 2.097 240 Y HA -0.327 4.222 4.550 -0.001 0.000 0.282 240 Y C 2.359 178.312 175.900 0.088 0.000 1.152 240 Y CA 1.855 59.980 58.100 0.041 0.000 1.136 240 Y CB -0.304 38.204 38.460 0.081 0.000 0.975 240 Y HN 0.196 nan 8.280 nan 0.000 0.498 241 L N 0.003 121.376 121.223 0.251 0.000 1.989 241 L HA -0.288 4.051 4.340 -0.001 0.000 0.211 241 L C 2.373 179.334 176.870 0.152 0.000 1.071 241 L CA 1.840 56.792 54.840 0.186 0.000 0.749 241 L CB -0.324 41.822 42.059 0.145 0.000 0.890 241 L HN 0.181 nan 8.230 nan 0.000 0.431 242 K N -0.588 119.871 120.400 0.100 0.000 2.057 242 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 242 K C 2.024 178.660 176.600 0.061 0.000 1.049 242 K CA 1.300 57.626 56.287 0.065 0.000 0.931 242 K CB -0.197 32.313 32.500 0.017 0.000 0.714 242 K HN 0.485 nan 8.250 nan 0.000 0.440 243 A N 0.628 123.485 122.820 0.062 0.000 2.015 243 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 243 A C 1.971 179.772 177.584 0.361 0.000 1.163 243 A CA 1.175 53.289 52.037 0.130 0.000 0.646 243 A CB -0.361 18.560 19.000 -0.130 0.000 0.806 243 A HN 0.210 nan 8.150 nan 0.000 0.448 244 I N -0.583 120.187 120.570 0.333 0.000 2.617 244 I HA -0.115 4.054 4.170 -0.001 0.000 0.256 244 I C 2.180 178.403 176.117 0.176 0.000 1.167 244 I CA 0.730 62.215 61.300 0.308 0.000 1.469 244 I CB -0.026 38.144 38.000 0.283 0.000 1.098 244 I HN 0.181 nan 8.210 nan 0.000 0.436 245 E N 0.369 120.666 120.200 0.163 0.000 2.106 245 E HA -0.248 4.101 4.350 -0.001 0.000 0.192 245 E C 1.963 178.562 176.600 -0.001 0.000 0.984 245 E CA 1.013 57.506 56.400 0.156 0.000 0.806 245 E CB -0.098 29.728 29.700 0.209 0.000 0.750 245 E HN 0.393 nan 8.360 nan 0.000 0.458 246 E N 0.769 120.928 120.200 -0.068 0.000 2.107 246 E HA -0.035 4.314 4.350 -0.001 0.000 0.191 246 E C 1.830 178.253 176.600 -0.294 0.000 0.982 246 E CA 1.158 57.357 56.400 -0.335 0.000 0.809 246 E CB -0.178 29.112 29.700 -0.683 0.000 0.756 246 E HN 0.162 nan 8.360 nan 0.000 0.459 247 A N 0.435 123.279 122.820 0.040 0.000 1.902 247 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 247 A C 2.260 179.858 177.584 0.023 0.000 1.181 247 A CA 1.325 53.508 52.037 0.244 0.000 0.623 247 A CB -0.757 18.353 19.000 0.184 0.000 0.818 247 A HN 0.337 nan 8.150 nan 0.000 0.443 248 L N -0.935 120.201 121.223 -0.145 0.000 2.012 248 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 248 L C 2.838 179.431 176.870 -0.462 0.000 1.073 248 L CA 1.961 56.572 54.840 -0.382 0.000 0.748 248 L CB -0.420 41.252 42.059 -0.645 0.000 0.891 248 L HN 0.477 nan 8.230 nan 0.000 0.431 249 R N -0.886 119.328 120.500 -0.476 0.000 2.070 249 R HA -0.239 4.101 4.340 -0.001 0.000 0.233 249 R C 2.469 178.656 176.300 -0.188 0.000 1.137 249 R CA 1.968 57.852 56.100 -0.360 0.000 0.945 249 R CB -0.569 29.528 30.300 -0.338 0.000 0.845 249 R HN 0.280 nan 8.270 nan 0.000 0.430 250 Y N 0.255 120.412 120.300 -0.238 0.000 2.200 250 Y HA -0.009 4.540 4.550 -0.001 0.000 0.290 250 Y C 0.575 176.477 175.900 0.002 0.000 1.137 250 Y CA 1.488 59.518 58.100 -0.116 0.000 1.163 250 Y CB 0.459 38.930 38.460 0.019 0.000 0.988 250 Y HN -0.013 nan 8.280 nan 0.000 0.518 251 S N 2.643 118.424 115.700 0.135 0.000 2.062 251 S HA 0.254 4.723 4.470 -0.001 0.000 0.163 251 S C -2.776 171.825 174.600 0.002 0.000 1.612 251 S CA -1.183 57.071 58.200 0.091 0.000 1.251 251 S CB 0.605 63.917 63.200 0.187 0.000 1.174 251 S HN 0.110 nan 8.310 nan 0.000 0.428 252 P HA 0.154 nan 4.420 nan 0.000 0.262 252 P C -2.360 174.872 177.300 -0.112 0.000 1.199 252 P CA -0.949 62.084 63.100 -0.111 0.000 0.763 252 P CB 0.573 32.223 31.700 -0.084 0.000 0.790 253 P HA -0.109 nan 4.420 nan 0.000 0.219 253 P C 0.192 177.367 177.300 -0.209 0.000 1.146 253 P CA 1.287 64.296 63.100 -0.152 0.000 0.808 253 P CB 0.217 31.827 31.700 -0.151 0.000 0.779 254 V N 0.513 120.257 119.914 -0.283 0.000 2.376 254 V HA 0.153 4.272 4.120 -0.001 0.000 0.287 254 V C 1.219 177.189 176.094 -0.207 0.000 1.015 254 V CA -0.295 61.775 62.300 -0.382 0.000 0.834 254 V CB 1.390 32.768 31.823 -0.741 0.000 1.001 254 V HN -0.064 nan 8.190 nan 0.000 0.428 255 M N 3.774 123.307 119.600 -0.112 0.000 2.319 255 M HA 0.093 4.572 4.480 -0.001 0.000 0.265 255 M C 0.809 177.109 176.300 0.000 0.000 1.068 255 M CA 1.307 56.629 55.300 0.037 0.000 1.118 255 M CB -0.638 32.068 32.600 0.178 0.000 1.395 255 M HN 0.818 nan 8.290 nan 0.000 0.435 256 R N -2.800 117.598 120.500 -0.170 0.000 2.741 256 R HA 0.591 4.930 4.340 -0.001 0.000 0.276 256 R C -0.832 175.360 176.300 -0.181 0.000 1.028 256 R CA -0.742 55.206 56.100 -0.253 0.000 0.865 256 R CB 1.306 31.216 30.300 -0.651 0.000 1.268 256 R HN -0.131 nan 8.270 nan 0.000 0.475 257 T N -0.570 113.897 114.554 -0.145 0.000 2.804 257 T HA 0.662 5.011 4.350 -0.001 0.000 0.290 257 T C -1.636 173.010 174.700 -0.091 0.000 1.099 257 T CA -0.452 61.623 62.100 -0.042 0.000 1.011 257 T CB 2.072 70.960 68.868 0.034 0.000 1.291 257 T HN 0.581 nan 8.240 nan 0.000 0.523 258 V N 1.711 121.594 119.914 -0.052 0.000 2.962 258 V HA 0.944 5.063 4.120 -0.001 0.000 0.313 258 V C -1.578 174.534 176.094 0.029 0.000 1.099 258 V CA -0.662 61.614 62.300 -0.039 0.000 0.971 258 V CB 2.068 33.832 31.823 -0.098 0.000 1.028 258 V HN 0.946 nan 8.190 nan 0.000 0.430 259 R N 3.039 123.607 120.500 0.112 0.000 2.855 259 R HA 0.617 4.957 4.340 -0.001 0.000 0.266 259 R C -1.445 175.030 176.300 0.293 0.000 1.034 259 R CA -0.891 55.318 56.100 0.180 0.000 0.944 259 R CB 1.995 32.410 30.300 0.191 0.000 1.219 259 R HN 0.799 nan 8.270 nan 0.000 0.474 260 K N 0.707 121.245 120.400 0.229 0.000 2.443 260 K HA 0.300 4.619 4.320 -0.001 0.000 0.252 260 K C -0.911 175.713 176.600 0.039 0.000 0.933 260 K CA -0.383 55.974 56.287 0.117 0.000 0.792 260 K CB 1.757 34.250 32.500 -0.012 0.000 1.185 260 K HN 0.719 nan 8.250 nan 0.000 0.425 261 T N 1.164 115.696 114.554 -0.036 0.000 2.834 261 T HA 0.121 4.471 4.350 -0.001 0.000 0.298 261 T C 0.705 175.283 174.700 -0.204 0.000 0.966 261 T CA -0.464 61.507 62.100 -0.215 0.000 1.141 261 T CB 1.023 69.734 68.868 -0.261 0.000 0.905 261 T HN 0.413 nan 8.240 nan 0.000 0.535 262 K N 1.667 121.925 120.400 -0.236 0.000 2.476 262 K HA 0.164 4.484 4.320 -0.001 0.000 0.196 262 K C 0.501 176.990 176.600 -0.185 0.000 1.025 262 K CA -0.117 56.065 56.287 -0.175 0.000 1.138 262 K CB -0.163 32.246 32.500 -0.152 0.000 0.860 262 K HN 0.977 nan 8.250 nan 0.000 0.515 263 E N -1.892 118.171 120.200 -0.228 0.000 2.401 263 E HA 0.050 4.400 4.350 -0.001 0.000 0.276 263 E C -1.440 175.018 176.600 -0.237 0.000 1.184 263 E CA -1.084 55.194 56.400 -0.203 0.000 0.902 263 E CB 0.216 29.801 29.700 -0.192 0.000 1.356 263 E HN -0.023 nan 8.360 nan 0.000 0.420 264 R N 1.503 121.888 120.500 -0.191 0.000 2.370 264 R HA 0.503 4.842 4.340 -0.001 0.000 0.309 264 R C -1.268 174.897 176.300 -0.225 0.000 1.059 264 R CA -0.096 55.888 56.100 -0.193 0.000 0.981 264 R CB 1.040 31.258 30.300 -0.138 0.000 0.972 264 R HN 0.402 nan 8.270 nan 0.000 0.437 265 V N 3.622 123.372 119.914 -0.274 0.000 2.876 265 V HA 0.453 4.572 4.120 -0.001 0.000 0.312 265 V C -1.140 174.819 176.094 -0.224 0.000 1.085 265 V CA -1.035 61.104 62.300 -0.269 0.000 0.945 265 V CB 2.271 33.846 31.823 -0.414 0.000 1.017 265 V HN 0.852 nan 8.190 nan 0.000 0.428 266 K N 4.734 125.038 120.400 -0.161 0.000 2.240 266 K HA 0.483 4.803 4.320 -0.001 0.000 0.271 266 K C -1.486 175.038 176.600 -0.127 0.000 1.018 266 K CA -0.597 55.601 56.287 -0.149 0.000 0.874 266 K CB 1.382 33.819 32.500 -0.105 0.000 1.098 266 K HN 0.577 nan 8.250 nan 0.000 0.458 267 L N 4.502 125.612 121.223 -0.188 0.000 2.318 267 L HA 0.355 4.694 4.340 -0.001 0.000 0.277 267 L C 0.530 177.121 176.870 -0.464 0.000 1.008 267 L CA 0.854 55.540 54.840 -0.258 0.000 0.846 267 L CB 0.905 42.834 42.059 -0.217 0.000 1.220 267 L HN 0.967 nan 8.230 nan 0.000 0.423 268 G N 4.348 112.818 108.800 -0.550 0.000 2.595 268 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.297 268 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.297 268 G C 0.506 175.308 174.900 -0.163 0.000 1.181 268 G CA 0.536 45.319 45.100 -0.529 0.000 0.963 268 G HN 0.611 nan 8.290 nan 0.000 0.541 269 D N 1.132 121.476 120.400 -0.094 0.000 2.398 269 D HA 0.279 4.919 4.640 -0.001 0.000 0.210 269 D C 0.597 176.902 176.300 0.009 0.000 1.094 269 D CA 0.343 54.339 54.000 -0.007 0.000 0.839 269 D CB 0.102 40.930 40.800 0.047 0.000 0.963 269 D HN 0.353 nan 8.370 nan 0.000 0.506 270 Q N -0.395 119.389 119.800 -0.026 0.000 2.301 270 Q HA 0.446 4.786 4.340 -0.001 0.000 0.267 270 Q C -0.538 175.379 176.000 -0.138 0.000 1.035 270 Q CA -0.392 55.419 55.803 0.015 0.000 0.856 270 Q CB 1.693 30.534 28.738 0.171 0.000 1.337 270 Q HN -0.066 nan 8.270 nan 0.000 0.450 271 T N 1.572 116.052 114.554 -0.124 0.000 2.874 271 T HA 0.523 4.872 4.350 -0.001 0.000 0.321 271 T C 0.448 174.926 174.700 -0.371 0.000 1.075 271 T CA -0.434 61.543 62.100 -0.204 0.000 0.966 271 T CB -0.049 68.762 68.868 -0.096 0.000 1.001 271 T HN 0.334 nan 8.240 nan 0.000 0.476 272 I N 3.231 123.420 120.570 -0.635 0.000 2.322 272 I HA 0.199 4.368 4.170 -0.001 0.000 0.292 272 I C 0.802 176.664 176.117 -0.426 0.000 1.060 272 I CA -0.857 59.904 61.300 -0.897 0.000 1.309 272 I CB 0.515 37.867 38.000 -1.079 0.000 1.415 272 I HN 0.398 nan 8.210 nan 0.000 0.492 273 E N 5.262 125.310 120.200 -0.253 0.000 2.425 273 E HA -0.032 4.317 4.350 -0.001 0.000 0.258 273 E C 0.047 176.551 176.600 -0.160 0.000 1.151 273 E CA -0.022 56.287 56.400 -0.152 0.000 0.958 273 E CB 0.576 30.234 29.700 -0.069 0.000 0.968 273 E HN 0.546 nan 8.360 nan 0.000 0.451 274 E N -0.256 119.860 120.200 -0.139 0.000 2.415 274 E HA 0.142 4.492 4.350 -0.001 0.000 0.263 274 E C 0.515 177.046 176.600 -0.114 0.000 0.995 274 E CA 0.723 57.038 56.400 -0.141 0.000 0.915 274 E CB 0.035 29.662 29.700 -0.122 0.000 0.951 274 E HN 0.643 nan 8.360 nan 0.000 0.449 275 G N 3.439 112.160 108.800 -0.131 0.000 2.157 275 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.239 275 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.239 275 G C -0.174 174.636 174.900 -0.150 0.000 0.982 275 G CA 0.014 45.031 45.100 -0.138 0.000 0.650 275 G HN 0.558 nan 8.290 nan 0.000 0.527 276 E N -0.182 119.965 120.200 -0.088 0.000 2.301 276 E HA 0.468 4.817 4.350 -0.001 0.000 0.275 276 E C -0.385 176.255 176.600 0.067 0.000 1.030 276 E CA -0.643 55.772 56.400 0.025 0.000 0.852 276 E CB 0.860 30.621 29.700 0.101 0.000 1.060 276 E HN 0.224 nan 8.360 nan 0.000 0.401 277 Y N 0.660 121.063 120.300 0.170 0.000 2.319 277 Y HA 0.150 4.700 4.550 -0.001 0.000 0.328 277 Y C 0.341 176.366 175.900 0.208 0.000 1.133 277 Y CA -0.433 57.757 58.100 0.149 0.000 1.265 277 Y CB 1.028 39.562 38.460 0.122 0.000 1.218 277 Y HN 0.081 nan 8.280 nan 0.000 0.508 278 V N 5.332 125.458 119.914 0.353 0.000 2.443 278 V HA 0.370 4.490 4.120 -0.001 0.000 0.293 278 V C -0.182 175.994 176.094 0.137 0.000 1.021 278 V CA -1.277 61.181 62.300 0.263 0.000 0.848 278 V CB 1.427 33.364 31.823 0.189 0.000 0.998 278 V HN 0.611 nan 8.190 nan 0.000 0.424 279 R N 3.580 124.152 120.500 0.120 0.000 2.316 279 R HA 0.490 4.829 4.340 -0.001 0.000 0.314 279 R C -1.019 175.233 176.300 -0.080 0.000 1.069 279 R CA -0.183 55.883 56.100 -0.056 0.000 0.959 279 R CB 1.031 31.281 30.300 -0.084 0.000 0.987 279 R HN 0.537 nan 8.270 nan 0.000 0.446 280 V N 6.449 126.265 119.914 -0.163 0.000 2.294 280 V HA 0.133 4.252 4.120 -0.001 0.000 0.272 280 V C -0.592 175.416 176.094 -0.144 0.000 1.027 280 V CA -0.616 61.623 62.300 -0.102 0.000 0.823 280 V CB 0.772 32.539 31.823 -0.093 0.000 1.030 280 V HN 0.803 nan 8.190 nan 0.000 0.457 281 W N 5.551 126.797 121.300 -0.090 0.000 2.351 281 W HA 0.333 4.992 4.660 -0.001 0.000 0.421 281 W C 1.350 177.762 176.519 -0.179 0.000 1.000 281 W CA -0.315 56.927 57.345 -0.171 0.000 1.610 281 W CB 0.227 29.468 29.460 -0.365 0.000 1.700 281 W HN 0.571 nan 8.180 nan 0.000 0.351 282 I N 2.350 122.965 120.570 0.075 0.000 2.194 282 I HA -0.400 3.769 4.170 -0.001 0.000 0.246 282 I C 2.517 178.683 176.117 0.082 0.000 1.093 282 I CA 1.636 62.968 61.300 0.054 0.000 1.355 282 I CB -0.414 37.593 38.000 0.010 0.000 1.046 282 I HN 0.526 nan 8.210 nan 0.000 0.413 283 A N -0.487 122.414 122.820 0.135 0.000 1.917 283 A HA -0.284 4.036 4.320 -0.001 0.000 0.219 283 A C 2.486 180.149 177.584 0.130 0.000 1.182 283 A CA 2.483 54.630 52.037 0.183 0.000 0.633 283 A CB -0.843 18.332 19.000 0.292 0.000 0.819 283 A HN 0.423 nan 8.150 nan 0.000 0.448 284 S N -0.861 114.713 115.700 -0.211 0.000 2.371 284 S HA 0.072 4.541 4.470 -0.001 0.000 0.224 284 S C 2.199 176.763 174.600 -0.060 0.000 1.029 284 S CA 1.305 59.268 58.200 -0.395 0.000 0.978 284 S CB -0.474 62.070 63.200 -1.094 0.000 0.833 284 S HN 0.822 nan 8.310 nan 0.000 0.466 285 A N 1.679 124.513 122.820 0.023 0.000 1.940 285 A HA -0.128 4.192 4.320 -0.001 0.000 0.219 285 A C 1.869 179.672 177.584 0.366 0.000 1.176 285 A CA 1.769 53.931 52.037 0.208 0.000 0.631 285 A CB -1.006 18.094 19.000 0.167 0.000 0.814 285 A HN 0.768 nan 8.150 nan 0.000 0.446 286 N N -1.132 117.669 118.700 0.168 0.000 2.381 286 N HA -0.100 4.639 4.740 -0.001 0.000 0.182 286 N C 1.301 176.603 175.510 -0.347 0.000 1.025 286 N CA 0.454 53.429 53.050 -0.125 0.000 0.888 286 N CB 0.013 38.414 38.487 -0.142 0.000 0.965 286 N HN 0.214 nan 8.380 nan 0.000 0.438 287 R N 0.867 121.349 120.500 -0.028 0.000 2.312 287 R HA 0.070 4.409 4.340 -0.001 0.000 0.205 287 R C -0.227 176.150 176.300 0.128 0.000 0.904 287 R CA -0.065 56.036 56.100 0.001 0.000 1.052 287 R CB -0.643 29.702 30.300 0.075 0.000 1.014 287 R HN 0.189 nan 8.270 nan 0.000 0.503 288 D N 3.064 123.602 120.400 0.230 0.000 2.554 288 D HA -0.105 4.534 4.640 -0.001 0.000 0.251 288 D C 1.033 177.438 176.300 0.175 0.000 1.213 288 D CA 0.323 54.441 54.000 0.195 0.000 0.900 288 D CB 0.916 41.847 40.800 0.217 0.000 1.135 288 D HN 0.230 nan 8.370 nan 0.000 0.522 289 E N 3.512 123.761 120.200 0.081 0.000 2.204 289 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 289 E C 1.404 178.016 176.600 0.020 0.000 0.989 289 E CA 0.729 57.155 56.400 0.044 0.000 0.824 289 E CB -0.188 29.515 29.700 0.005 0.000 0.756 289 E HN 0.682 nan 8.360 nan 0.000 0.477 290 E N 0.821 121.013 120.200 -0.013 0.000 2.106 290 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 290 E C 2.013 178.533 176.600 -0.133 0.000 0.984 290 E CA 1.283 57.653 56.400 -0.050 0.000 0.806 290 E CB 0.308 29.971 29.700 -0.061 0.000 0.750 290 E HN 0.142 nan 8.360 nan 0.000 0.458 291 V N -0.198 119.566 119.914 -0.251 0.000 2.500 291 V HA -0.014 4.105 4.120 -0.001 0.000 0.243 291 V C 0.296 175.994 176.094 -0.660 0.000 1.039 291 V CA 0.816 62.763 62.300 -0.588 0.000 1.053 291 V CB -0.032 31.126 31.823 -1.107 0.000 0.695 291 V HN 0.117 nan 8.190 nan 0.000 0.463 292 F N 0.647 120.512 119.950 -0.142 0.000 2.307 292 F HA 0.415 4.942 4.527 -0.001 0.000 0.369 292 F C 0.511 176.291 175.800 -0.032 0.000 1.076 292 F CA -0.791 57.159 58.000 -0.082 0.000 1.149 292 F CB -0.129 38.822 39.000 -0.082 0.000 1.410 292 F HN 0.073 nan 8.300 nan 0.000 0.481 293 H N 3.996 123.085 119.070 0.031 0.000 3.034 293 H HA -0.056 4.499 4.556 -0.001 0.000 0.324 293 H C 0.005 175.350 175.328 0.028 0.000 1.015 293 H CA 1.048 57.102 56.048 0.010 0.000 1.429 293 H CB 0.590 30.339 29.762 -0.021 0.000 1.429 293 H HN 0.649 nan 8.280 nan 0.000 0.585 294 D N 2.852 123.006 120.400 -0.409 0.000 2.723 294 D HA -0.138 4.501 4.640 -0.001 0.000 0.236 294 D C 1.440 177.689 176.300 -0.086 0.000 1.138 294 D CA 0.977 54.830 54.000 -0.244 0.000 0.676 294 D CB -1.407 39.280 40.800 -0.189 0.000 1.069 294 D HN 0.893 nan 8.370 nan 0.000 0.430 295 G N 1.024 109.805 108.800 -0.031 0.000 2.462 295 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.220 295 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.220 295 G C 1.300 176.199 174.900 -0.001 0.000 1.121 295 G CA 1.013 46.119 45.100 0.011 0.000 0.758 295 G HN 0.528 nan 8.290 nan 0.000 0.559 296 E N 0.929 121.125 120.200 -0.006 0.000 2.478 296 E HA -0.029 4.321 4.350 -0.001 0.000 0.198 296 E C 0.383 177.043 176.600 0.100 0.000 1.046 296 E CA 0.456 56.874 56.400 0.030 0.000 0.870 296 E CB -0.066 29.636 29.700 0.004 0.000 0.818 296 E HN 0.300 nan 8.360 nan 0.000 0.527 297 K N 0.328 120.729 120.400 0.002 0.000 2.156 297 K HA 0.325 4.645 4.320 -0.001 0.000 0.254 297 K C -1.020 175.419 176.600 -0.269 0.000 0.950 297 K CA -0.879 55.336 56.287 -0.120 0.000 0.849 297 K CB 1.286 33.706 32.500 -0.134 0.000 1.100 297 K HN -0.064 nan 8.250 nan 0.000 0.434 298 F N 3.754 123.259 119.950 -0.742 0.000 2.368 298 F HA 0.318 4.844 4.527 -0.001 0.000 0.362 298 F C -0.476 175.011 175.800 -0.521 0.000 1.137 298 F CA -0.569 56.906 58.000 -0.875 0.000 1.161 298 F CB 0.197 38.296 39.000 -1.502 0.000 1.265 298 F HN 0.320 nan 8.300 nan 0.000 0.530 299 I N 9.380 129.703 120.570 -0.411 0.000 2.337 299 I HA 0.223 4.392 4.170 -0.001 0.000 0.285 299 I C -1.397 174.568 176.117 -0.253 0.000 1.041 299 I CA -1.853 59.311 61.300 -0.225 0.000 1.199 299 I CB 1.282 39.188 38.000 -0.157 0.000 1.370 299 I HN 0.437 nan 8.210 nan 0.000 0.470 300 P HA -0.179 nan 4.420 nan 0.000 0.221 300 P C 0.405 177.651 177.300 -0.089 0.000 1.145 300 P CA 1.408 64.478 63.100 -0.050 0.000 0.795 300 P CB 0.069 31.768 31.700 -0.003 0.000 0.775 301 D N -1.859 118.490 120.400 -0.084 0.000 2.501 301 D HA 0.028 4.667 4.640 -0.001 0.000 0.226 301 D C 0.535 176.807 176.300 -0.047 0.000 1.198 301 D CA -0.716 53.249 54.000 -0.059 0.000 0.830 301 D CB -0.712 40.056 40.800 -0.053 0.000 1.014 301 D HN 0.009 nan 8.370 nan 0.000 0.496 302 R N 0.698 121.157 120.500 -0.067 0.000 2.538 302 R HA 0.159 4.498 4.340 -0.001 0.000 0.282 302 R C -0.912 175.389 176.300 0.003 0.000 1.009 302 R CA 0.206 56.284 56.100 -0.036 0.000 1.063 302 R CB 0.125 30.391 30.300 -0.056 0.000 0.945 302 R HN 0.022 nan 8.270 nan 0.000 0.414 303 N N 4.071 122.779 118.700 0.014 0.000 2.554 303 N HA 0.316 5.055 4.740 -0.001 0.000 0.271 303 N C -2.596 172.920 175.510 0.010 0.000 1.081 303 N CA -1.108 51.954 53.050 0.021 0.000 0.994 303 N CB 1.262 39.757 38.487 0.012 0.000 1.641 303 N HN 0.435 nan 8.380 nan 0.000 0.511 304 P HA 0.447 nan 4.420 nan 0.000 0.289 304 P C -1.021 176.325 177.300 0.077 0.000 1.299 304 P CA -0.329 62.791 63.100 0.033 0.000 0.766 304 P CB 0.606 32.314 31.700 0.013 0.000 1.226 305 N N 0.304 119.079 118.700 0.125 0.000 2.726 305 N HA 0.172 4.911 4.740 -0.001 0.000 0.253 305 N C -2.502 173.182 175.510 0.290 0.000 1.530 305 N CA -1.346 51.859 53.050 0.258 0.000 0.772 305 N CB 0.524 39.152 38.487 0.235 0.000 1.220 305 N HN 0.165 nan 8.380 nan 0.000 0.508 306 P HA 0.029 nan 4.420 nan 0.000 0.249 306 P C 0.136 177.728 177.300 0.487 0.000 1.686 306 P CA -0.025 63.208 63.100 0.220 0.000 0.873 306 P CB -0.980 30.770 31.700 0.084 0.000 1.828 307 H N -0.335 119.021 119.070 0.476 0.000 2.745 307 H HA 0.158 4.713 4.556 -0.001 0.000 0.373 307 H C -0.010 175.496 175.328 0.296 0.000 1.226 307 H CA -0.484 55.798 56.048 0.390 0.000 1.435 307 H CB 1.096 30.920 29.762 0.103 0.000 1.461 307 H HN 0.092 nan 8.280 nan 0.000 0.616 308 L N 1.762 123.228 121.223 0.405 0.000 3.017 308 L HA 0.115 4.455 4.340 -0.001 0.000 0.255 308 L C 1.442 178.442 176.870 0.217 0.000 1.247 308 L CA -0.210 54.772 54.840 0.236 0.000 1.038 308 L CB 0.401 42.526 42.059 0.109 0.000 1.380 308 L HN 0.550 nan 8.230 nan 0.000 0.548 309 S N -0.088 115.816 115.700 0.340 0.000 2.507 309 S HA 0.038 4.507 4.470 -0.001 0.000 0.235 309 S C 1.251 175.754 174.600 -0.162 0.000 0.988 309 S CA 1.217 59.398 58.200 -0.033 0.000 0.944 309 S CB -0.097 62.900 63.200 -0.339 0.000 0.762 309 S HN 0.445 nan 8.310 nan 0.000 0.526 310 F N 0.613 120.679 119.950 0.193 0.000 2.706 310 F HA 0.378 4.904 4.527 -0.001 0.000 0.313 310 F C 1.480 177.355 175.800 0.125 0.000 1.096 310 F CA 0.030 58.115 58.000 0.141 0.000 1.219 310 F CB 0.673 39.761 39.000 0.148 0.000 1.051 310 F HN 0.307 nan 8.300 nan 0.000 0.568 311 G N 0.792 109.743 108.800 0.252 0.000 2.508 311 G HA2 0.039 3.998 3.960 -0.001 0.000 0.220 311 G HA3 0.039 3.998 3.960 -0.001 0.000 0.220 311 G C -0.579 174.411 174.900 0.151 0.000 1.287 311 G CA -0.277 44.929 45.100 0.177 0.000 0.916 311 G HN 0.488 nan 8.290 nan 0.000 0.574 312 S N -1.495 114.280 115.700 0.126 0.000 2.586 312 S HA 0.756 5.225 4.470 -0.001 0.000 0.277 312 S C 0.530 175.196 174.600 0.110 0.000 1.131 312 S CA 1.265 59.522 58.200 0.095 0.000 0.848 312 S CB 0.844 64.066 63.200 0.037 0.000 1.091 312 S HN 3.190 nan 8.310 nan 0.000 0.453 313 G N 2.486 111.349 108.800 0.103 0.000 2.527 313 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.227 313 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.227 313 G C 0.808 175.765 174.900 0.096 0.000 1.291 313 G CA 0.267 45.442 45.100 0.125 0.000 0.904 313 G HN 1.856 nan 8.290 nan 0.000 0.577 314 I N -2.550 118.048 120.570 0.048 0.000 2.614 314 I HA 0.085 4.254 4.170 -0.001 0.000 0.258 314 I C 1.730 177.726 176.117 -0.201 0.000 1.189 314 I CA 1.935 63.148 61.300 -0.145 0.000 1.462 314 I CB -0.303 37.410 38.000 -0.479 0.000 1.092 314 I HN 0.492 nan 8.210 nan 0.000 0.442 315 H N 1.682 120.729 119.070 -0.038 0.000 2.529 315 H HA 0.346 4.901 4.556 -0.001 0.000 0.277 315 H C 0.830 176.232 175.328 0.122 0.000 1.004 315 H CA -0.438 55.641 56.048 0.052 0.000 1.167 315 H CB 0.374 30.145 29.762 0.015 0.000 1.445 315 H HN 0.285 nan 8.280 nan 0.000 0.554 316 L N 2.144 123.484 121.223 0.196 0.000 2.737 316 L HA -0.125 4.214 4.340 -0.001 0.000 0.279 316 L C 0.519 177.494 176.870 0.175 0.000 1.200 316 L CA 0.366 55.312 54.840 0.178 0.000 0.952 316 L CB -0.030 42.101 42.059 0.120 0.000 1.240 316 L HN 0.389 nan 8.230 nan 0.000 0.486 317 C N 6.194 125.627 119.300 0.221 0.000 1.694 317 C HA -0.163 4.296 4.460 -0.001 0.000 0.433 317 C C 1.993 177.042 174.990 0.098 0.000 1.519 317 C CA 0.000 59.136 59.018 0.197 0.000 1.542 317 C CB -0.989 26.915 27.740 0.273 0.000 2.847 317 C HN 0.901 nan 8.230 nan 0.000 0.589 318 L N 5.453 126.773 121.223 0.161 0.000 2.141 318 L HA 0.026 4.366 4.340 -0.001 0.000 0.209 318 L C 2.183 179.238 176.870 0.308 0.000 1.094 318 L CA 2.228 57.187 54.840 0.198 0.000 0.763 318 L CB -0.655 41.526 42.059 0.203 0.000 0.908 318 L HN 0.984 nan 8.230 nan 0.000 0.437 319 G N -1.905 107.013 108.800 0.197 0.000 2.985 319 G HA2 0.090 4.050 3.960 -0.001 0.000 0.209 319 G HA3 0.090 4.050 3.960 -0.001 0.000 0.209 319 G C 1.560 176.305 174.900 -0.257 0.000 1.165 319 G CA 0.522 45.569 45.100 -0.088 0.000 0.776 319 G HN 0.502 nan 8.290 nan 0.000 0.541 320 A N 2.574 125.175 122.820 -0.366 0.000 1.896 320 A HA -0.111 4.209 4.320 -0.001 0.000 0.220 320 A C 0.945 178.268 177.584 -0.434 0.000 1.206 320 A CA 2.086 53.602 52.037 -0.869 0.000 0.647 320 A CB -1.195 17.160 19.000 -1.075 0.000 0.828 320 A HN 0.387 nan 8.150 nan 0.000 0.455 321 P HA -0.130 nan 4.420 nan 0.000 0.218 321 P C 1.728 178.973 177.300 -0.092 0.000 1.149 321 P CA 0.844 63.889 63.100 -0.091 0.000 0.817 321 P CB -0.153 31.547 31.700 0.000 0.000 0.785 322 L N -0.706 120.388 121.223 -0.215 0.000 2.068 322 L HA -0.049 4.291 4.340 -0.001 0.000 0.204 322 L C 2.465 179.259 176.870 -0.127 0.000 1.076 322 L CA 1.668 56.353 54.840 -0.257 0.000 0.753 322 L CB -0.941 40.703 42.059 -0.691 0.000 0.910 322 L HN -0.058 nan 8.230 nan 0.000 0.439 323 A N 0.163 122.925 122.820 -0.098 0.000 1.883 323 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 323 A C 2.261 179.914 177.584 0.116 0.000 1.186 323 A CA 1.685 53.757 52.037 0.059 0.000 0.624 323 A CB -0.542 18.592 19.000 0.224 0.000 0.822 323 A HN 0.395 nan 8.150 nan 0.000 0.444 324 R N -1.280 119.296 120.500 0.127 0.000 2.080 324 R HA -0.144 4.195 4.340 -0.001 0.000 0.236 324 R C 2.148 178.512 176.300 0.107 0.000 1.137 324 R CA 1.529 57.723 56.100 0.156 0.000 0.943 324 R CB -0.644 29.742 30.300 0.144 0.000 0.846 324 R HN 0.481 nan 8.270 nan 0.000 0.431 325 L N 1.725 122.985 121.223 0.062 0.000 2.042 325 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 325 L C 1.728 178.632 176.870 0.057 0.000 1.076 325 L CA 1.831 56.705 54.840 0.056 0.000 0.749 325 L CB -0.424 41.659 42.059 0.040 0.000 0.893 325 L HN 0.167 nan 8.230 nan 0.000 0.432 326 E N -0.604 119.625 120.200 0.048 0.000 2.047 326 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 326 E C 2.177 178.815 176.600 0.063 0.000 0.987 326 E CA 1.093 57.522 56.400 0.047 0.000 0.799 326 E CB -0.318 29.404 29.700 0.036 0.000 0.752 326 E HN 0.630 nan 8.360 nan 0.000 0.449 327 A N 1.554 124.424 122.820 0.083 0.000 1.902 327 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 327 A C 2.110 179.773 177.584 0.133 0.000 1.181 327 A CA 1.504 53.601 52.037 0.100 0.000 0.623 327 A CB -0.451 18.616 19.000 0.112 0.000 0.818 327 A HN 0.064 nan 8.150 nan 0.000 0.443 328 R N -0.445 120.134 120.500 0.131 0.000 2.115 328 R HA -0.003 4.336 4.340 -0.001 0.000 0.230 328 R C 1.805 178.140 176.300 0.057 0.000 1.111 328 R CA 1.408 57.587 56.100 0.131 0.000 0.976 328 R CB -0.286 30.086 30.300 0.121 0.000 0.870 328 R HN 0.583 nan 8.270 nan 0.000 0.445 329 I N 0.168 120.765 120.570 0.046 0.000 2.500 329 I HA -0.132 4.037 4.170 -0.001 0.000 0.252 329 I C 2.414 178.560 176.117 0.049 0.000 1.142 329 I CA 0.852 62.162 61.300 0.015 0.000 1.451 329 I CB -0.257 37.753 38.000 0.017 0.000 1.093 329 I HN 0.236 nan 8.210 nan 0.000 0.430 330 A N 1.228 124.098 122.820 0.082 0.000 1.873 330 A HA -0.146 4.174 4.320 -0.001 0.000 0.215 330 A C 2.181 179.904 177.584 0.231 0.000 1.186 330 A CA 1.267 53.374 52.037 0.116 0.000 0.616 330 A CB -0.477 18.569 19.000 0.076 0.000 0.823 330 A HN 0.243 nan 8.150 nan 0.000 0.442 331 I N 0.335 121.070 120.570 0.275 0.000 2.315 331 I HA -0.175 3.995 4.170 -0.001 0.000 0.248 331 I C 2.279 178.700 176.117 0.506 0.000 1.117 331 I CA 1.338 62.945 61.300 0.511 0.000 1.404 331 I CB -1.495 36.846 38.000 0.568 0.000 1.071 331 I HN 0.464 nan 8.210 nan 0.000 0.419 332 E N 0.344 120.611 120.200 0.113 0.000 2.028 332 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 332 E C 1.989 178.613 176.600 0.040 0.000 0.988 332 E CA 0.943 57.227 56.400 -0.193 0.000 0.799 332 E CB -0.022 29.388 29.700 -0.483 0.000 0.755 332 E HN 0.380 nan 8.360 nan 0.000 0.447 333 E N 0.310 120.557 120.200 0.077 0.000 2.204 333 E HA -0.169 4.180 4.350 -0.001 0.000 0.195 333 E C 1.812 178.521 176.600 0.181 0.000 0.990 333 E CA 0.661 57.117 56.400 0.092 0.000 0.821 333 E CB -0.233 29.513 29.700 0.077 0.000 0.750 333 E HN 0.286 nan 8.360 nan 0.000 0.477 334 F N 2.064 122.103 119.950 0.149 0.000 2.098 334 F HA -0.234 4.292 4.527 -0.001 0.000 0.294 334 F C 2.701 178.658 175.800 0.262 0.000 1.107 334 F CA 1.767 59.901 58.000 0.223 0.000 1.234 334 F CB -0.186 38.985 39.000 0.285 0.000 1.002 334 F HN 0.032 nan 8.300 nan 0.000 0.472 335 S N 0.331 116.149 115.700 0.198 0.000 2.400 335 S HA -0.243 4.227 4.470 -0.001 0.000 0.232 335 S C 1.728 176.033 174.600 -0.492 0.000 1.025 335 S CA 1.465 59.496 58.200 -0.280 0.000 0.993 335 S CB -0.765 62.688 63.200 0.422 0.000 0.808 335 S HN 0.562 nan 8.310 nan 0.000 0.478 336 K N 0.088 120.380 120.400 -0.180 0.000 2.459 336 K HA 0.211 4.530 4.320 -0.001 0.000 0.193 336 K C 2.064 178.552 176.600 -0.188 0.000 1.030 336 K CA 0.096 56.285 56.287 -0.163 0.000 1.026 336 K CB 0.040 32.505 32.500 -0.058 0.000 0.809 336 K HN 0.244 nan 8.250 nan 0.000 0.504 337 R N 0.523 120.902 120.500 -0.201 0.000 2.223 337 R HA 0.098 4.437 4.340 -0.001 0.000 0.198 337 R C 0.438 176.663 176.300 -0.126 0.000 0.984 337 R CA 0.316 56.346 56.100 -0.117 0.000 1.018 337 R CB 0.269 30.553 30.300 -0.026 0.000 0.945 337 R HN 0.146 nan 8.270 nan 0.000 0.479 338 F N -2.027 117.702 119.950 -0.369 0.000 2.546 338 F HA 0.512 5.038 4.527 -0.001 0.000 0.320 338 F C 0.978 176.607 175.800 -0.286 0.000 1.076 338 F CA -1.189 56.593 58.000 -0.364 0.000 0.928 338 F CB 1.246 39.901 39.000 -0.575 0.000 1.189 338 F HN -0.397 nan 8.300 nan 0.000 0.465 339 R N 0.001 120.442 120.500 -0.100 0.000 2.090 339 R HA 0.046 4.385 4.340 -0.001 0.000 0.219 339 R C -0.043 176.292 176.300 0.060 0.000 1.100 339 R CA 0.752 56.792 56.100 -0.100 0.000 0.991 339 R CB -0.133 30.158 30.300 -0.015 0.000 0.893 339 R HN 0.752 nan 8.270 nan 0.000 0.443 340 H N -0.303 118.860 119.070 0.156 0.000 2.996 340 H HA 0.356 4.912 4.556 -0.001 0.000 0.368 340 H C -1.734 173.648 175.328 0.089 0.000 1.185 340 H CA -0.781 55.366 56.048 0.165 0.000 1.160 340 H CB 1.891 31.682 29.762 0.049 0.000 1.820 340 H HN 0.031 nan 8.280 nan 0.000 0.547 341 I N 3.109 123.207 120.570 -0.786 0.000 2.509 341 I HA 0.354 4.523 4.170 -0.001 0.000 0.293 341 I C -1.123 174.500 176.117 -0.825 0.000 1.020 341 I CA -0.526 60.230 61.300 -0.905 0.000 1.088 341 I CB 1.748 39.005 38.000 -1.239 0.000 1.267 341 I HN 0.707 nan 8.210 nan 0.000 0.430 342 E N 7.969 127.895 120.200 -0.457 0.000 2.216 342 E HA 0.305 4.655 4.350 -0.001 0.000 0.260 342 E C -1.303 175.217 176.600 -0.133 0.000 0.880 342 E CA -0.868 55.408 56.400 -0.207 0.000 0.765 342 E CB 1.365 31.088 29.700 0.038 0.000 1.174 342 E HN 0.520 nan 8.360 nan 0.000 0.417 343 I N 6.715 127.220 120.570 -0.109 0.000 2.505 343 I HA -0.013 4.156 4.170 -0.001 0.000 0.287 343 I C 1.126 177.200 176.117 -0.070 0.000 1.104 343 I CA 0.432 61.670 61.300 -0.103 0.000 1.387 343 I CB 0.260 38.193 38.000 -0.112 0.000 1.404 343 I HN 0.782 nan 8.210 nan 0.000 0.528 344 L N 3.803 124.986 121.223 -0.066 0.000 2.253 344 L HA 0.216 4.555 4.340 -0.001 0.000 0.205 344 L C 0.343 177.189 176.870 -0.040 0.000 1.078 344 L CA 0.602 55.416 54.840 -0.042 0.000 0.805 344 L CB -0.028 42.009 42.059 -0.036 0.000 0.963 344 L HN 0.532 nan 8.230 nan 0.000 0.459 345 D N -0.817 119.552 120.400 -0.051 0.000 2.663 345 D HA 0.365 5.005 4.640 -0.001 0.000 0.233 345 D C -1.019 175.252 176.300 -0.047 0.000 1.240 345 D CA -0.200 53.778 54.000 -0.037 0.000 0.774 345 D CB 2.018 42.803 40.800 -0.024 0.000 1.443 345 D HN 0.022 nan 8.370 nan 0.000 0.441 346 T N -0.549 113.995 114.554 -0.016 0.000 2.883 346 T HA 0.752 5.101 4.350 -0.001 0.000 0.301 346 T C -1.046 173.706 174.700 0.087 0.000 1.158 346 T CA -0.777 61.336 62.100 0.021 0.000 1.007 346 T CB 2.000 70.884 68.868 0.026 0.000 1.186 346 T HN 0.259 nan 8.240 nan 0.000 0.499 347 E N 0.842 121.136 120.200 0.156 0.000 2.274 347 E HA 0.320 4.670 4.350 -0.001 0.000 0.269 347 E C -1.343 175.338 176.600 0.136 0.000 0.891 347 E CA -0.655 55.811 56.400 0.111 0.000 0.784 347 E CB 2.250 31.985 29.700 0.058 0.000 1.225 347 E HN 0.551 nan 8.360 nan 0.000 0.412 348 K N 2.325 122.739 120.400 0.024 0.000 2.183 348 K HA 0.301 4.621 4.320 -0.001 0.000 0.274 348 K C -0.100 176.440 176.600 -0.101 0.000 1.009 348 K CA -0.651 55.552 56.287 -0.140 0.000 0.888 348 K CB 1.300 33.660 32.500 -0.233 0.000 1.078 348 K HN 0.317 nan 8.250 nan 0.000 0.459 349 V N 2.286 122.129 119.914 -0.118 0.000 2.655 349 V HA 0.183 4.303 4.120 -0.001 0.000 0.300 349 V C -2.033 174.017 176.094 -0.073 0.000 1.044 349 V CA -1.477 60.781 62.300 -0.069 0.000 1.095 349 V CB 0.042 31.831 31.823 -0.056 0.000 0.952 349 V HN 0.701 nan 8.190 nan 0.000 0.485 350 P HA 0.386 nan 4.420 nan 0.000 0.283 350 P C -0.713 176.572 177.300 -0.025 0.000 1.412 350 P CA 0.012 63.091 63.100 -0.036 0.000 0.912 350 P CB 0.405 32.091 31.700 -0.024 0.000 1.132 351 N N 2.654 121.338 118.700 -0.027 0.000 2.647 351 N HA 0.017 4.756 4.740 -0.001 0.000 0.259 351 N C 0.352 175.860 175.510 -0.002 0.000 1.098 351 N CA -0.293 52.750 53.050 -0.011 0.000 0.984 351 N CB 1.729 40.210 38.487 -0.010 0.000 1.683 351 N HN 0.080 nan 8.380 nan 0.000 0.501 352 E N 1.422 121.632 120.200 0.016 0.000 2.435 352 E HA 0.033 4.383 4.350 -0.001 0.000 0.195 352 E C 1.341 177.965 176.600 0.040 0.000 1.029 352 E CA 0.766 57.201 56.400 0.058 0.000 0.865 352 E CB 0.633 30.383 29.700 0.083 0.000 0.833 352 E HN 0.377 nan 8.360 nan 0.000 0.510 353 V N 0.663 120.572 119.914 -0.009 0.000 2.743 353 V HA 0.084 4.203 4.120 -0.001 0.000 0.237 353 V C 1.264 177.319 176.094 -0.065 0.000 1.113 353 V CA 0.177 62.447 62.300 -0.050 0.000 1.141 353 V CB 0.069 31.875 31.823 -0.028 0.000 0.873 353 V HN 0.086 nan 8.190 nan 0.000 0.486 354 L N 2.631 123.830 121.223 -0.039 0.000 2.367 354 L HA 0.311 4.650 4.340 -0.001 0.000 0.275 354 L C 0.097 176.929 176.870 -0.064 0.000 1.129 354 L CA 0.418 55.223 54.840 -0.057 0.000 0.839 354 L CB 0.297 42.350 42.059 -0.010 0.000 1.133 354 L HN 0.417 nan 8.230 nan 0.000 0.453 355 N N 2.825 121.475 118.700 -0.084 0.000 2.576 355 N HA 0.569 5.309 4.740 -0.001 0.000 0.269 355 N C -0.718 174.718 175.510 -0.122 0.000 1.058 355 N CA -0.163 52.827 53.050 -0.100 0.000 0.860 355 N CB 1.651 40.102 38.487 -0.061 0.000 1.249 355 N HN 0.770 nan 8.380 nan 0.000 0.525 356 G N 1.737 110.417 108.800 -0.200 0.000 2.500 356 G HA2 0.310 4.269 3.960 -0.001 0.000 0.299 356 G HA3 0.310 4.269 3.960 -0.001 0.000 0.299 356 G C -2.327 172.333 174.900 -0.400 0.000 1.242 356 G CA -0.401 44.591 45.100 -0.180 0.000 0.859 356 G HN 0.350 nan 8.290 nan 0.000 0.481 357 Y N 0.065 120.342 120.300 -0.038 0.000 2.446 357 Y HA 0.590 5.139 4.550 -0.001 0.000 0.345 357 Y C 1.329 177.208 175.900 -0.034 0.000 0.984 357 Y CA -0.785 57.292 58.100 -0.037 0.000 1.058 357 Y CB 2.717 41.148 38.460 -0.048 0.000 1.220 357 Y HN 0.640 nan 8.280 nan 0.000 0.455 358 K N 1.455 121.915 120.400 0.100 0.000 2.137 358 K HA 0.196 4.516 4.320 -0.001 0.000 0.202 358 K C -0.082 176.554 176.600 0.061 0.000 1.052 358 K CA 1.001 57.319 56.287 0.053 0.000 0.961 358 K CB 0.369 32.884 32.500 0.025 0.000 0.741 358 K HN 0.665 nan 8.250 nan 0.000 0.452 359 R N 0.239 120.794 120.500 0.092 0.000 2.621 359 R HA 0.388 4.727 4.340 -0.001 0.000 0.284 359 R C -1.782 174.530 176.300 0.019 0.000 0.998 359 R CA -0.768 55.357 56.100 0.043 0.000 0.895 359 R CB 1.833 32.148 30.300 0.024 0.000 1.195 359 R HN -0.007 nan 8.270 nan 0.000 0.450 360 L N 3.513 124.704 121.223 -0.054 0.000 2.489 360 L HA 0.310 4.650 4.340 -0.001 0.000 0.257 360 L C -1.312 175.488 176.870 -0.117 0.000 1.215 360 L CA -0.405 54.350 54.840 -0.141 0.000 0.915 360 L CB 1.850 43.780 42.059 -0.216 0.000 1.146 360 L HN 0.324 nan 8.230 nan 0.000 0.494 361 V N 3.723 123.583 119.914 -0.090 0.000 2.461 361 V HA 0.645 4.765 4.120 -0.001 0.000 0.275 361 V C 0.228 176.271 176.094 -0.085 0.000 1.047 361 V CA -0.318 61.938 62.300 -0.073 0.000 0.955 361 V CB 1.214 33.008 31.823 -0.048 0.000 0.988 361 V HN 0.443 nan 8.190 nan 0.000 0.471 362 V N 2.666 122.531 119.914 -0.082 0.000 3.160 362 V HA 0.751 4.870 4.120 -0.001 0.000 0.310 362 V C -0.695 175.353 176.094 -0.077 0.000 1.181 362 V CA -1.184 61.059 62.300 -0.095 0.000 1.047 362 V CB 2.382 34.128 31.823 -0.127 0.000 1.068 362 V HN 0.807 nan 8.190 nan 0.000 0.441 363 R N 1.258 121.705 120.500 -0.088 0.000 2.476 363 R HA 0.774 5.113 4.340 -0.001 0.000 0.305 363 R C -1.742 174.505 176.300 -0.088 0.000 0.965 363 R CA -0.646 55.421 56.100 -0.056 0.000 0.867 363 R CB 1.600 31.894 30.300 -0.011 0.000 1.176 363 R HN 0.872 nan 8.270 nan 0.000 0.447 364 L N 3.215 124.390 121.223 -0.080 0.000 2.342 364 L HA 0.548 4.887 4.340 -0.001 0.000 0.271 364 L C -0.490 176.386 176.870 0.011 0.000 1.008 364 L CA -1.002 53.776 54.840 -0.103 0.000 0.818 364 L CB 1.873 43.823 42.059 -0.182 0.000 1.296 364 L HN 0.425 nan 8.230 nan 0.000 0.427 365 K N 1.757 122.206 120.400 0.082 0.000 2.316 365 K HA 0.432 4.752 4.320 -0.001 0.000 0.267 365 K C -0.116 176.518 176.600 0.057 0.000 1.025 365 K CA -0.335 55.999 56.287 0.078 0.000 0.896 365 K CB 1.587 34.152 32.500 0.109 0.000 1.124 365 K HN 0.643 nan 8.250 nan 0.000 0.451 366 S N 0.000 115.712 115.700 0.020 0.000 2.498 366 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 366 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 366 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 366 S HN 0.000 nan 8.310 nan 0.000 0.517