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 2ia5_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKKIILTIGC PGSGKSTWAR EFIAKNPGFY NINRDDYRQS IMAHEERDEY DATA SEQUENCE KYTKKKEGIV TGMQFDTAKS ILYGGDSVKG VIISDTNLNP ERRLAWETFA DATA SEQUENCE KEYGWKVEHK VFDVPWTELV KRNSKRGTKA VPIDVLRSMY KSMREYLGLP DATA SEQUENCE VYNGTPGKPK AVIFDVDGTL AKMNXXXPYD LXXCDTDVIN PMVVELSKMY DATA SEQUENCE ALMGYQIVVV SGRESGTKED PTKYYRMTRK WVEDIAGVPL VMQCQREQGD DATA SEQUENCE TRKDDVVKEE IFWKHIAPHF DVKLAIDDRT QVVEMWRRIG VECWQVASGD DATA SEQUENCE F 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 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.359 55.300 0.098 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 K N 2.717 123.188 120.400 0.119 0.000 2.276 2 K HA 0.439 4.762 4.320 0.005 0.000 0.285 2 K C -0.323 176.310 176.600 0.056 0.000 1.062 2 K CA -0.021 56.273 56.287 0.012 0.000 0.918 2 K CB 1.454 33.883 32.500 -0.120 0.000 1.055 2 K HN 0.091 nan 8.250 nan 0.000 0.477 3 K N 2.365 122.795 120.400 0.049 0.000 2.095 3 K HA 0.465 4.788 4.320 0.005 0.000 0.252 3 K C -0.131 176.540 176.600 0.118 0.000 0.977 3 K CA -0.565 55.815 56.287 0.155 0.000 0.900 3 K CB 1.215 33.883 32.500 0.280 0.000 1.060 3 K HN 0.407 nan 8.250 nan 0.000 0.449 4 I N 3.472 124.144 120.570 0.170 0.000 2.563 4 I HA 0.241 4.414 4.170 0.005 0.000 0.276 4 I C -0.751 175.431 176.117 0.108 0.000 1.074 4 I CA -0.443 60.935 61.300 0.130 0.000 1.124 4 I CB 0.825 38.978 38.000 0.255 0.000 1.225 4 I HN 0.397 nan 8.210 nan 0.000 0.482 5 I N 6.437 127.059 120.570 0.086 0.000 2.352 5 I HA 0.251 4.424 4.170 0.005 0.000 0.290 5 I C -0.171 175.911 176.117 -0.060 0.000 1.036 5 I CA -0.230 61.101 61.300 0.053 0.000 1.336 5 I CB 0.629 38.676 38.000 0.078 0.000 1.407 5 I HN 0.294 nan 8.210 nan 0.000 0.497 6 L N 6.458 127.633 121.223 -0.080 0.000 2.282 6 L HA 0.378 4.721 4.340 0.005 0.000 0.288 6 L C 0.442 177.177 176.870 -0.225 0.000 1.033 6 L CA -0.666 54.040 54.840 -0.224 0.000 0.807 6 L CB 1.545 43.436 42.059 -0.280 0.000 1.209 6 L HN 0.606 nan 8.230 nan 0.000 0.423 7 T N 0.737 115.188 114.554 -0.172 0.000 2.780 7 T HA 0.617 4.970 4.350 0.005 0.000 0.294 7 T C -0.354 174.251 174.700 -0.158 0.000 0.949 7 T CA -0.508 61.547 62.100 -0.076 0.000 1.074 7 T CB 0.986 69.882 68.868 0.048 0.000 0.910 7 T HN 0.228 nan 8.240 nan 0.000 0.501 8 I N 3.047 123.514 120.570 -0.172 0.000 2.355 8 I HA 0.736 4.908 4.170 0.005 0.000 0.288 8 I C 0.639 176.704 176.117 -0.086 0.000 0.999 8 I CA 0.197 61.319 61.300 -0.298 0.000 1.163 8 I CB 1.476 39.044 38.000 -0.721 0.000 1.316 8 I HN 1.149 nan 8.210 nan 0.000 0.454 9 G N 4.097 112.847 108.800 -0.083 0.000 2.404 9 G HA2 0.285 4.247 3.960 0.005 0.000 0.298 9 G HA3 0.285 4.247 3.960 0.005 0.000 0.298 9 G C -1.199 173.684 174.900 -0.029 0.000 1.577 9 G CA -0.776 44.320 45.100 -0.006 0.000 0.847 9 G HN 0.589 nan 8.290 nan 0.000 0.598 10 C N 1.944 121.263 119.300 0.032 0.000 2.700 10 C HA 0.456 4.919 4.460 0.005 0.000 0.397 10 C C -1.463 173.522 174.990 -0.008 0.000 1.301 10 C CA -0.616 58.433 59.018 0.051 0.000 2.219 10 C CB 0.556 28.387 27.740 0.152 0.000 2.699 10 C HN 0.586 nan 8.230 nan 0.000 0.669 11 P HA 0.214 nan 4.420 nan 0.000 0.265 11 P C 0.557 177.822 177.300 -0.059 0.000 1.222 11 P CA 1.443 64.517 63.100 -0.044 0.000 0.767 11 P CB 0.185 31.872 31.700 -0.020 0.000 0.801 12 G N 3.059 111.806 108.800 -0.089 0.000 2.184 12 G HA2 -0.249 3.714 3.960 0.005 0.000 0.206 12 G HA3 -0.249 3.714 3.960 0.005 0.000 0.206 12 G C 0.863 175.707 174.900 -0.093 0.000 0.995 12 G CA 0.275 45.320 45.100 -0.091 0.000 0.651 12 G HN 0.565 nan 8.290 nan 0.000 0.511 13 S N -0.127 115.506 115.700 -0.112 0.000 2.562 13 S HA 0.430 4.903 4.470 0.005 0.000 0.221 13 S C 1.991 176.478 174.600 -0.188 0.000 0.975 13 S CA 1.322 59.467 58.200 -0.092 0.000 0.918 13 S CB 0.345 63.528 63.200 -0.028 0.000 0.772 13 S HN 2.315 nan 8.310 nan 0.000 0.531 14 G N 1.436 110.064 108.800 -0.286 0.000 2.134 14 G HA2 -0.236 3.727 3.960 0.005 0.000 0.209 14 G HA3 -0.236 3.727 3.960 0.005 0.000 0.209 14 G C 0.658 175.199 174.900 -0.599 0.000 0.993 14 G CA 0.215 45.134 45.100 -0.302 0.000 0.669 14 G HN 0.508 nan 8.290 nan 0.000 0.519 15 K N 0.482 120.373 120.400 -0.848 0.000 2.002 15 K HA -0.020 4.303 4.320 0.005 0.000 0.209 15 K C 2.584 179.040 176.600 -0.240 0.000 1.048 15 K CA 1.699 57.487 56.287 -0.831 0.000 0.930 15 K CB -0.297 31.858 32.500 -0.576 0.000 0.714 15 K HN 0.269 nan 8.250 nan 0.000 0.438 16 S N 0.546 116.138 115.700 -0.179 0.000 2.383 16 S HA -0.091 4.382 4.470 0.005 0.000 0.227 16 S C 1.988 176.561 174.600 -0.045 0.000 1.026 16 S CA 1.545 59.691 58.200 -0.089 0.000 0.981 16 S CB -0.269 62.873 63.200 -0.097 0.000 0.818 16 S HN 0.354 nan 8.310 nan 0.000 0.472 17 T N 0.297 114.829 114.554 -0.037 0.000 2.821 17 T HA -0.122 4.231 4.350 0.005 0.000 0.267 17 T C 1.262 176.006 174.700 0.073 0.000 1.046 17 T CA 1.151 63.254 62.100 0.006 0.000 1.139 17 T CB -0.259 68.614 68.868 0.009 0.000 0.871 17 T HN 0.681 nan 8.240 nan 0.000 0.454 18 W N 2.070 123.345 121.300 -0.042 0.000 2.408 18 W HA 0.154 4.817 4.660 0.005 0.000 0.311 18 W C 2.567 179.113 176.519 0.045 0.000 1.190 18 W CA 0.798 58.174 57.345 0.051 0.000 1.321 18 W CB -0.678 28.900 29.460 0.197 0.000 1.143 18 W HN 0.197 nan 8.180 nan 0.000 0.501 19 A N 0.973 123.777 122.820 -0.027 0.000 1.948 19 A HA -0.266 4.057 4.320 0.005 0.000 0.220 19 A C 2.126 179.568 177.584 -0.236 0.000 1.177 19 A CA 2.173 54.063 52.037 -0.244 0.000 0.636 19 A CB -1.003 17.981 19.000 -0.027 0.000 0.815 19 A HN 0.480 nan 8.150 nan 0.000 0.449 20 R N -0.416 119.995 120.500 -0.148 0.000 2.066 20 R HA -0.105 4.238 4.340 0.005 0.000 0.232 20 R C 1.981 178.189 176.300 -0.153 0.000 1.131 20 R CA 1.613 57.639 56.100 -0.123 0.000 0.955 20 R CB -0.251 30.001 30.300 -0.080 0.000 0.851 20 R HN 0.659 nan 8.270 nan 0.000 0.432 21 E N -0.717 119.385 120.200 -0.163 0.000 2.274 21 E HA -0.168 4.185 4.350 0.005 0.000 0.194 21 E C 1.484 177.946 176.600 -0.230 0.000 0.996 21 E CA 0.736 57.041 56.400 -0.157 0.000 0.840 21 E CB -0.006 29.641 29.700 -0.089 0.000 0.772 21 E HN 0.287 nan 8.360 nan 0.000 0.491 22 F N 0.848 120.446 119.950 -0.587 0.000 2.187 22 F HA -0.009 4.521 4.527 0.005 0.000 0.295 22 F C 1.881 177.402 175.800 -0.466 0.000 1.091 22 F CA 0.901 58.487 58.000 -0.690 0.000 1.308 22 F CB 0.067 38.296 39.000 -1.285 0.000 1.030 22 F HN -0.112 nan 8.300 nan 0.000 0.487 23 I N -0.006 120.383 120.570 -0.300 0.000 2.493 23 I HA -0.250 3.923 4.170 0.005 0.000 0.254 23 I C 2.497 178.467 176.117 -0.244 0.000 1.160 23 I CA 1.030 62.182 61.300 -0.247 0.000 1.445 23 I CB -0.689 37.217 38.000 -0.158 0.000 1.086 23 I HN 0.212 nan 8.210 nan 0.000 0.433 24 A N 0.458 123.144 122.820 -0.223 0.000 1.929 24 A HA -0.104 4.219 4.320 0.005 0.000 0.216 24 A C 2.242 179.711 177.584 -0.191 0.000 1.176 24 A CA 1.170 53.102 52.037 -0.175 0.000 0.628 24 A CB -0.120 18.799 19.000 -0.136 0.000 0.816 24 A HN 0.153 nan 8.150 nan 0.000 0.444 25 K N 0.179 120.428 120.400 -0.252 0.000 2.262 25 K HA 0.100 4.423 4.320 0.005 0.000 0.200 25 K C -0.262 176.155 176.600 -0.304 0.000 1.049 25 K CA 0.295 56.435 56.287 -0.245 0.000 0.979 25 K CB 0.008 32.373 32.500 -0.225 0.000 0.773 25 K HN 0.388 nan 8.250 nan 0.000 0.474 26 N N 2.231 120.658 118.700 -0.454 0.000 2.626 26 N HA 0.253 4.996 4.740 0.005 0.000 0.242 26 N C -2.786 172.625 175.510 -0.166 0.000 1.005 26 N CA -1.283 51.529 53.050 -0.397 0.000 0.905 26 N CB 1.805 39.782 38.487 -0.851 0.000 1.128 26 N HN -0.093 nan 8.380 nan 0.000 0.512 27 P HA 0.160 nan 4.420 nan 0.000 0.271 27 P C 0.946 178.193 177.300 -0.088 0.000 1.218 27 P CA 0.467 63.502 63.100 -0.108 0.000 0.780 27 P CB 0.785 32.428 31.700 -0.095 0.000 0.901 28 G N 0.342 109.032 108.800 -0.183 0.000 2.195 28 G HA2 -0.210 3.753 3.960 0.005 0.000 0.224 28 G HA3 -0.210 3.753 3.960 0.005 0.000 0.224 28 G C -0.180 174.519 174.900 -0.335 0.000 0.990 28 G CA -0.604 44.370 45.100 -0.210 0.000 0.639 28 G HN 0.384 nan 8.290 nan 0.000 0.514 29 F N 0.575 120.349 119.950 -0.294 0.000 2.404 29 F HA 0.769 5.299 4.527 0.005 0.000 0.339 29 F C 0.327 175.887 175.800 -0.401 0.000 1.105 29 F CA -0.766 57.126 58.000 -0.180 0.000 1.087 29 F CB 1.096 40.057 39.000 -0.064 0.000 1.143 29 F HN 0.042 nan 8.300 nan 0.000 0.491 30 Y N 1.189 121.576 120.300 0.145 0.000 2.524 30 Y HA 0.287 4.840 4.550 0.005 0.000 0.344 30 Y C -0.063 175.871 175.900 0.057 0.000 1.012 30 Y CA -1.193 56.946 58.100 0.065 0.000 1.068 30 Y CB 1.525 39.994 38.460 0.015 0.000 1.249 30 Y HN 0.487 nan 8.280 nan 0.000 0.468 31 N N 2.143 120.940 118.700 0.162 0.000 2.443 31 N HA 0.564 5.307 4.740 0.005 0.000 0.295 31 N C -1.657 173.874 175.510 0.036 0.000 1.076 31 N CA -0.287 52.798 53.050 0.057 0.000 0.919 31 N CB 0.849 39.336 38.487 -0.000 0.000 1.176 31 N HN 0.647 nan 8.380 nan 0.000 0.487 32 I N 2.732 123.273 120.570 -0.049 0.000 2.468 32 I HA 0.246 4.419 4.170 0.005 0.000 0.284 32 I C -0.542 175.409 176.117 -0.276 0.000 1.038 32 I CA -0.641 60.600 61.300 -0.099 0.000 1.083 32 I CB 1.637 39.626 38.000 -0.019 0.000 1.223 32 I HN 0.463 nan 8.210 nan 0.000 0.443 33 N N 5.578 123.966 118.700 -0.520 0.000 2.238 33 N HA 0.410 5.153 4.740 0.005 0.000 0.302 33 N C 0.427 175.529 175.510 -0.680 0.000 1.072 33 N CA -0.567 52.195 53.050 -0.480 0.000 0.792 33 N CB 2.518 40.800 38.487 -0.343 0.000 1.425 33 N HN 0.550 nan 8.380 nan 0.000 0.478 34 R N 1.233 121.512 120.500 -0.369 0.000 2.062 34 R HA -0.039 4.304 4.340 0.005 0.000 0.229 34 R C 0.737 176.886 176.300 -0.252 0.000 1.128 34 R CA 1.268 57.218 56.100 -0.250 0.000 0.960 34 R CB 0.050 30.290 30.300 -0.100 0.000 0.855 34 R HN 0.634 nan 8.270 nan 0.000 0.432 35 D N 0.621 120.883 120.400 -0.231 0.000 2.149 35 D HA -0.151 4.492 4.640 0.005 0.000 0.198 35 D C 1.244 177.417 176.300 -0.211 0.000 0.990 35 D CA 1.219 55.086 54.000 -0.221 0.000 0.839 35 D CB -0.138 40.570 40.800 -0.153 0.000 0.948 35 D HN 0.191 nan 8.370 nan 0.000 0.460 36 D N -0.217 120.046 120.400 -0.227 0.000 2.144 36 D HA -0.132 4.510 4.640 0.005 0.000 0.200 36 D C 1.955 178.250 176.300 -0.007 0.000 0.978 36 D CA 0.746 54.659 54.000 -0.147 0.000 0.833 36 D CB -0.287 40.397 40.800 -0.193 0.000 0.961 36 D HN 0.306 nan 8.370 nan 0.000 0.470 37 Y N 0.955 121.193 120.300 -0.104 0.000 2.286 37 Y HA 0.086 4.639 4.550 0.004 0.000 0.293 37 Y C 2.384 178.196 175.900 -0.146 0.000 1.124 37 Y CA 0.270 58.312 58.100 -0.096 0.000 1.178 37 Y CB -0.563 37.857 38.460 -0.067 0.000 1.010 37 Y HN -0.072 nan 8.280 nan 0.000 0.536 38 R N 0.010 120.443 120.500 -0.112 0.000 2.081 38 R HA -0.207 4.136 4.340 0.005 0.000 0.235 38 R C 2.267 178.381 176.300 -0.310 0.000 1.131 38 R CA 1.660 57.515 56.100 -0.407 0.000 0.960 38 R CB -0.349 29.378 30.300 -0.955 0.000 0.856 38 R HN 0.395 nan 8.270 nan 0.000 0.436 39 Q N -0.138 119.542 119.800 -0.200 0.000 2.172 39 Q HA -0.099 4.244 4.340 0.005 0.000 0.200 39 Q C 2.043 178.022 176.000 -0.035 0.000 0.964 39 Q CA 1.374 57.143 55.803 -0.057 0.000 0.855 39 Q CB 0.113 28.835 28.738 -0.027 0.000 0.918 39 Q HN 0.174 nan 8.270 nan 0.000 0.444 40 S N 0.488 116.178 115.700 -0.017 0.000 2.371 40 S HA -0.101 4.372 4.470 0.005 0.000 0.224 40 S C 1.909 176.491 174.600 -0.031 0.000 1.029 40 S CA 1.053 59.252 58.200 -0.001 0.000 0.978 40 S CB -0.351 62.878 63.200 0.049 0.000 0.833 40 S HN 0.567 nan 8.310 nan 0.000 0.466 41 I N -1.613 118.938 120.570 -0.031 0.000 2.830 41 I HA 0.072 4.245 4.170 0.005 0.000 0.263 41 I C 1.750 177.825 176.117 -0.070 0.000 1.230 41 I CA 1.074 62.352 61.300 -0.037 0.000 1.480 41 I CB -0.200 37.794 38.000 -0.010 0.000 1.095 41 I HN 0.236 nan 8.210 nan 0.000 0.455 42 M N 1.011 120.527 119.600 -0.140 0.000 2.337 42 M HA 0.353 4.836 4.480 0.005 0.000 0.256 42 M C 1.482 177.565 176.300 -0.362 0.000 1.075 42 M CA 0.639 55.750 55.300 -0.315 0.000 1.024 42 M CB 0.153 32.419 32.600 -0.557 0.000 1.429 42 M HN 0.448 nan 8.290 nan 0.000 0.497 43 A N 0.756 123.463 122.820 -0.188 0.000 2.860 43 A HA -0.193 4.130 4.320 0.005 0.000 0.267 43 A C -0.020 177.563 177.584 -0.002 0.000 1.421 43 A CA 0.814 52.806 52.037 -0.074 0.000 0.831 43 A CB -2.494 16.480 19.000 -0.042 0.000 1.041 43 A HN 0.577 nan 8.150 nan 0.000 0.623 44 H N -0.056 119.036 119.070 0.038 0.000 2.757 44 H HA 0.271 4.829 4.556 0.004 0.000 0.370 44 H C 1.404 176.745 175.328 0.022 0.000 1.172 44 H CA 0.505 56.575 56.048 0.038 0.000 1.426 44 H CB 0.507 30.306 29.762 0.061 0.000 1.438 44 H HN 0.628 nan 8.280 nan 0.000 0.612 45 E N 0.316 120.612 120.200 0.159 0.000 2.415 45 E HA 0.031 4.384 4.350 0.005 0.000 0.197 45 E C -0.134 176.497 176.600 0.050 0.000 1.007 45 E CA 0.205 56.651 56.400 0.076 0.000 0.890 45 E CB 0.709 30.439 29.700 0.050 0.000 0.891 45 E HN 0.688 nan 8.360 nan 0.000 0.496 46 E N -0.744 119.483 120.200 0.045 0.000 2.356 46 E HA 0.362 4.715 4.350 0.005 0.000 0.275 46 E C -0.100 176.509 176.600 0.014 0.000 0.904 46 E CA -0.734 55.675 56.400 0.015 0.000 0.757 46 E CB 1.224 30.920 29.700 -0.007 0.000 1.232 46 E HN -0.186 nan 8.360 nan 0.000 0.442 47 R N 0.790 121.303 120.500 0.022 0.000 2.193 47 R HA -0.097 4.246 4.340 0.005 0.000 0.229 47 R C 0.572 176.913 176.300 0.069 0.000 1.110 47 R CA 1.500 57.630 56.100 0.049 0.000 0.988 47 R CB -0.123 30.196 30.300 0.032 0.000 0.871 47 R HN 0.565 nan 8.270 nan 0.000 0.458 48 D N 0.749 121.161 120.400 0.019 0.000 2.178 48 D HA -0.139 4.504 4.640 0.005 0.000 0.201 48 D C 1.361 177.643 176.300 -0.029 0.000 0.980 48 D CA 1.127 55.133 54.000 0.009 0.000 0.842 48 D CB 0.094 40.887 40.800 -0.011 0.000 0.948 48 D HN 0.303 nan 8.370 nan 0.000 0.472 49 E N -0.974 119.139 120.200 -0.145 0.000 2.347 49 E HA -0.122 4.231 4.350 0.005 0.000 0.196 49 E C 0.082 176.531 176.600 -0.252 0.000 1.008 49 E CA 0.014 56.215 56.400 -0.331 0.000 0.852 49 E CB 0.028 29.270 29.700 -0.763 0.000 0.783 49 E HN 0.365 nan 8.360 nan 0.000 0.505 50 Y N 2.934 123.145 120.300 -0.148 0.000 2.465 50 Y HA -0.011 4.543 4.550 0.007 0.000 0.331 50 Y C -0.069 175.880 175.900 0.083 0.000 1.102 50 Y CA -0.303 57.833 58.100 0.060 0.000 1.358 50 Y CB 0.317 38.816 38.460 0.065 0.000 1.213 50 Y HN -0.208 nan 8.280 nan 0.000 0.525 51 K N 5.316 125.344 120.400 -0.621 0.000 2.376 51 K HA 0.357 4.680 4.320 0.005 0.000 0.257 51 K C -1.815 174.409 176.600 -0.628 0.000 0.939 51 K CA -0.881 55.182 56.287 -0.374 0.000 0.809 51 K CB 1.274 33.682 32.500 -0.152 0.000 1.121 51 K HN 0.409 nan 8.250 nan 0.000 0.425 52 Y N 1.524 121.603 120.300 -0.368 0.000 2.442 52 Y HA 0.179 4.731 4.550 0.004 0.000 0.330 52 Y C 0.314 176.157 175.900 -0.094 0.000 1.129 52 Y CA 0.368 58.373 58.100 -0.159 0.000 1.365 52 Y CB 1.310 39.786 38.460 0.027 0.000 1.233 52 Y HN 0.631 nan 8.280 nan 0.000 0.529 53 T N 0.625 115.223 114.554 0.074 0.000 2.883 53 T HA 0.446 4.799 4.350 0.005 0.000 0.301 53 T C 0.979 175.732 174.700 0.089 0.000 1.158 53 T CA -0.510 61.625 62.100 0.059 0.000 1.007 53 T CB 1.662 70.535 68.868 0.008 0.000 1.186 53 T HN 0.578 nan 8.240 nan 0.000 0.499 54 K N 0.936 121.380 120.400 0.074 0.000 2.097 54 K HA -0.063 4.260 4.320 0.005 0.000 0.206 54 K C 2.013 178.653 176.600 0.066 0.000 1.049 54 K CA 2.154 58.486 56.287 0.074 0.000 0.933 54 K CB -0.680 31.854 32.500 0.056 0.000 0.717 54 K HN 0.527 nan 8.250 nan 0.000 0.442 55 K N 0.776 121.206 120.400 0.051 0.000 2.026 55 K HA -0.059 4.264 4.320 0.005 0.000 0.208 55 K C 2.223 178.856 176.600 0.055 0.000 1.048 55 K CA 1.924 58.238 56.287 0.044 0.000 0.929 55 K CB -0.044 32.474 32.500 0.031 0.000 0.713 55 K HN 0.499 nan 8.250 nan 0.000 0.439 56 K N 0.216 120.654 120.400 0.063 0.000 2.025 56 K HA -0.078 4.245 4.320 0.005 0.000 0.207 56 K C 1.933 178.602 176.600 0.114 0.000 1.049 56 K CA 1.276 57.617 56.287 0.089 0.000 0.933 56 K CB -0.085 32.479 32.500 0.106 0.000 0.714 56 K HN 0.124 nan 8.250 nan 0.000 0.438 57 E N 0.283 120.559 120.200 0.128 0.000 2.265 57 E HA -0.110 4.242 4.350 0.005 0.000 0.196 57 E C 2.079 178.752 176.600 0.122 0.000 0.996 57 E CA 1.009 57.493 56.400 0.141 0.000 0.832 57 E CB -0.152 29.657 29.700 0.181 0.000 0.756 57 E HN 0.479 nan 8.360 nan 0.000 0.491 58 G N 0.932 109.791 108.800 0.099 0.000 2.403 58 G HA2 -0.149 3.814 3.960 0.005 0.000 0.216 58 G HA3 -0.149 3.814 3.960 0.005 0.000 0.216 58 G C 1.727 176.674 174.900 0.079 0.000 1.154 58 G CA 0.138 45.288 45.100 0.083 0.000 0.784 58 G HN 0.176 nan 8.290 nan 0.000 0.538 59 I N 0.557 121.169 120.570 0.070 0.000 2.252 59 I HA -0.125 4.048 4.170 0.005 0.000 0.245 59 I C 2.687 178.842 176.117 0.065 0.000 1.102 59 I CA 0.420 61.752 61.300 0.053 0.000 1.385 59 I CB -0.107 37.916 38.000 0.038 0.000 1.064 59 I HN 0.005 nan 8.210 nan 0.000 0.414 60 V N 0.489 120.460 119.914 0.095 0.000 2.427 60 V HA -0.244 3.879 4.120 0.005 0.000 0.248 60 V C 2.462 178.663 176.094 0.177 0.000 1.051 60 V CA 2.351 64.736 62.300 0.141 0.000 1.048 60 V CB -1.030 30.869 31.823 0.127 0.000 0.666 60 V HN 0.475 nan 8.190 nan 0.000 0.456 61 T N 0.408 115.061 114.554 0.164 0.000 2.821 61 T HA -0.079 4.274 4.350 0.005 0.000 0.267 61 T C 1.978 176.827 174.700 0.248 0.000 1.046 61 T CA 1.404 63.634 62.100 0.217 0.000 1.139 61 T CB -0.608 68.388 68.868 0.212 0.000 0.871 61 T HN 0.594 nan 8.240 nan 0.000 0.454 62 G N 1.415 110.310 108.800 0.158 0.000 2.418 62 G HA2 -0.187 3.776 3.960 0.005 0.000 0.217 62 G HA3 -0.187 3.776 3.960 0.005 0.000 0.217 62 G C 1.562 176.523 174.900 0.101 0.000 1.158 62 G CA 0.672 45.846 45.100 0.122 0.000 0.771 62 G HN 0.405 nan 8.290 nan 0.000 0.545 63 M N -0.017 119.611 119.600 0.047 0.000 2.159 63 M HA -0.076 4.407 4.480 0.005 0.000 0.263 63 M C 2.783 179.110 176.300 0.045 0.000 1.063 63 M CA 1.201 56.458 55.300 -0.071 0.000 1.110 63 M CB -0.270 32.146 32.600 -0.307 0.000 1.374 63 M HN 0.269 nan 8.290 nan 0.000 0.411 64 Q N -0.317 119.595 119.800 0.187 0.000 2.020 64 Q HA -0.145 4.197 4.340 0.005 0.000 0.202 64 Q C 1.946 177.960 176.000 0.023 0.000 0.982 64 Q CA 1.636 57.554 55.803 0.193 0.000 0.838 64 Q CB -0.195 28.594 28.738 0.086 0.000 0.899 64 Q HN 0.452 nan 8.270 nan 0.000 0.423 65 F N 1.151 121.064 119.950 -0.062 0.000 2.206 65 F HA -0.139 4.390 4.527 0.004 0.000 0.298 65 F C 1.990 177.760 175.800 -0.052 0.000 1.090 65 F CA 0.928 58.727 58.000 -0.335 0.000 1.323 65 F CB -0.136 38.520 39.000 -0.574 0.000 1.028 65 F HN 0.042 nan 8.300 nan 0.000 0.492 66 D N -0.614 119.897 120.400 0.186 0.000 2.144 66 D HA -0.107 4.535 4.640 0.005 0.000 0.200 66 D C 2.219 178.597 176.300 0.129 0.000 0.978 66 D CA 1.587 55.680 54.000 0.156 0.000 0.833 66 D CB -0.560 40.293 40.800 0.088 0.000 0.961 66 D HN 0.200 nan 8.370 nan 0.000 0.470 67 T N 0.418 115.033 114.554 0.100 0.000 2.942 67 T HA 0.010 4.363 4.350 0.005 0.000 0.265 67 T C 1.999 176.761 174.700 0.103 0.000 1.062 67 T CA 1.045 63.191 62.100 0.076 0.000 1.139 67 T CB -0.041 68.874 68.868 0.079 0.000 0.883 67 T HN 0.153 nan 8.240 nan 0.000 0.468 68 A N 1.646 124.570 122.820 0.174 0.000 1.898 68 A HA -0.045 4.278 4.320 0.005 0.000 0.216 68 A C 2.237 179.960 177.584 0.231 0.000 1.181 68 A CA 1.590 53.759 52.037 0.219 0.000 0.620 68 A CB -0.430 18.807 19.000 0.395 0.000 0.819 68 A HN 0.413 nan 8.150 nan 0.000 0.442 69 K N -0.193 120.444 120.400 0.394 0.000 2.025 69 K HA -0.095 4.228 4.320 0.005 0.000 0.207 69 K C 2.301 179.071 176.600 0.284 0.000 1.049 69 K CA 1.519 58.036 56.287 0.384 0.000 0.933 69 K CB -0.155 32.568 32.500 0.373 0.000 0.714 69 K HN 0.444 nan 8.250 nan 0.000 0.438 70 S N 1.036 116.839 115.700 0.172 0.000 2.356 70 S HA -0.125 4.348 4.470 0.005 0.000 0.223 70 S C 1.906 176.524 174.600 0.031 0.000 1.032 70 S CA 1.366 59.625 58.200 0.099 0.000 1.005 70 S CB -0.237 62.986 63.200 0.039 0.000 0.867 70 S HN 0.264 nan 8.310 nan 0.000 0.449 71 I N 1.205 121.741 120.570 -0.057 0.000 2.202 71 I HA -0.107 4.066 4.170 0.005 0.000 0.242 71 I C 1.614 177.615 176.117 -0.193 0.000 1.091 71 I CA 1.059 62.238 61.300 -0.202 0.000 1.368 71 I CB -0.362 37.464 38.000 -0.289 0.000 1.058 71 I HN 0.191 nan 8.210 nan 0.000 0.410 72 L N -0.328 120.746 121.223 -0.247 0.000 2.633 72 L HA -0.122 4.221 4.340 0.005 0.000 0.235 72 L C 0.079 176.794 176.870 -0.258 0.000 1.163 72 L CA 0.525 55.092 54.840 -0.454 0.000 0.859 72 L CB -0.360 41.004 42.059 -1.159 0.000 0.973 72 L HN 0.237 nan 8.230 nan 0.000 0.451 73 Y N -0.243 120.046 120.300 -0.018 0.000 2.638 73 Y HA 0.454 5.007 4.550 0.005 0.000 0.367 73 Y C 0.841 176.742 175.900 0.003 0.000 1.001 73 Y CA -0.875 57.261 58.100 0.059 0.000 1.133 73 Y CB 1.142 39.652 38.460 0.082 0.000 1.199 73 Y HN -0.093 nan 8.280 nan 0.000 0.642 74 G N 0.111 108.971 108.800 0.101 0.000 5.252 74 G HA2 0.468 4.431 3.960 0.005 0.000 0.214 74 G HA3 0.468 4.431 3.960 0.005 0.000 0.214 74 G C 0.384 175.303 174.900 0.033 0.000 0.817 74 G CA 0.110 45.238 45.100 0.046 0.000 0.715 74 G HN 0.842 nan 8.290 nan 0.000 0.480 75 G N 0.790 109.623 108.800 0.056 0.000 2.681 75 G HA2 -0.214 3.748 3.960 0.005 0.000 0.220 75 G HA3 -0.214 3.748 3.960 0.005 0.000 0.220 75 G C 0.339 175.252 174.900 0.021 0.000 1.353 75 G CA 0.152 45.276 45.100 0.041 0.000 0.872 75 G HN 0.093 nan 8.290 nan 0.000 0.557 76 D N -0.244 120.166 120.400 0.017 0.000 2.317 76 D HA 0.081 4.724 4.640 0.005 0.000 0.211 76 D C 2.384 178.677 176.300 -0.010 0.000 0.966 76 D CA 1.326 55.329 54.000 0.005 0.000 0.876 76 D CB 0.113 40.919 40.800 0.010 0.000 0.927 76 D HN 0.364 nan 8.370 nan 0.000 0.519 77 S N -0.232 115.468 115.700 -0.002 0.000 2.406 77 S HA -0.043 4.430 4.470 0.005 0.000 0.228 77 S C 0.879 175.476 174.600 -0.005 0.000 1.020 77 S CA 0.244 58.445 58.200 0.001 0.000 0.965 77 S CB 0.180 63.394 63.200 0.024 0.000 0.798 77 S HN -0.074 nan 8.310 nan 0.000 0.488 78 V N 3.531 123.436 119.914 -0.015 0.000 2.368 78 V HA 0.280 4.403 4.120 0.005 0.000 0.266 78 V C 0.800 176.791 176.094 -0.171 0.000 1.045 78 V CA -0.323 61.954 62.300 -0.039 0.000 0.899 78 V CB 1.328 33.116 31.823 -0.058 0.000 1.006 78 V HN 0.234 nan 8.190 nan 0.000 0.470 79 K N 3.156 123.353 120.400 -0.339 0.000 2.314 79 K HA 0.333 4.656 4.320 0.005 0.000 0.198 79 K C 0.841 177.017 176.600 -0.707 0.000 1.045 79 K CA 0.787 56.751 56.287 -0.538 0.000 0.988 79 K CB 0.739 32.811 32.500 -0.714 0.000 0.783 79 K HN 0.896 nan 8.250 nan 0.000 0.484 80 G N 0.084 108.458 108.800 -0.711 0.000 2.336 80 G HA2 0.203 4.166 3.960 0.005 0.000 0.300 80 G HA3 0.203 4.166 3.960 0.005 0.000 0.300 80 G C -1.549 173.312 174.900 -0.065 0.000 1.375 80 G CA -0.441 44.432 45.100 -0.378 0.000 0.885 80 G HN 0.008 nan 8.290 nan 0.000 0.599 81 V N -2.040 117.932 119.914 0.096 0.000 2.864 81 V HA 0.899 5.022 4.120 0.005 0.000 0.314 81 V C -0.123 176.065 176.094 0.157 0.000 1.073 81 V CA -1.259 61.137 62.300 0.160 0.000 0.956 81 V CB 1.792 33.634 31.823 0.032 0.000 1.023 81 V HN 0.855 nan 8.190 nan 0.000 0.435 82 I N 3.523 124.163 120.570 0.116 0.000 2.378 82 I HA 0.468 4.641 4.170 0.005 0.000 0.291 82 I C -0.972 175.082 176.117 -0.104 0.000 0.992 82 I CA -0.493 60.825 61.300 0.030 0.000 1.154 82 I CB 1.910 39.947 38.000 0.062 0.000 1.315 82 I HN 0.500 nan 8.210 nan 0.000 0.448 83 I N 5.378 125.808 120.570 -0.233 0.000 2.313 83 I HA 0.050 4.223 4.170 0.005 0.000 0.286 83 I C 1.011 176.987 176.117 -0.235 0.000 1.091 83 I CA 0.205 61.287 61.300 -0.364 0.000 1.216 83 I CB 0.942 38.478 38.000 -0.772 0.000 1.434 83 I HN 0.546 nan 8.210 nan 0.000 0.487 84 S N 2.123 117.725 115.700 -0.163 0.000 3.033 84 S HA 0.201 4.674 4.470 0.005 0.000 0.258 84 S C 0.256 174.766 174.600 -0.150 0.000 1.207 84 S CA -0.622 57.506 58.200 -0.120 0.000 1.248 84 S CB -0.857 62.290 63.200 -0.089 0.000 0.932 84 S HN 0.417 nan 8.310 nan 0.000 0.472 85 D N 1.930 122.231 120.400 -0.165 0.000 2.506 85 D HA 0.274 4.917 4.640 0.005 0.000 0.272 85 D C 1.713 177.940 176.300 -0.122 0.000 1.214 85 D CA -0.112 53.809 54.000 -0.131 0.000 1.067 85 D CB 0.713 41.449 40.800 -0.106 0.000 1.117 85 D HN 0.342 nan 8.370 nan 0.000 0.578 86 T N -2.500 112.003 114.554 -0.084 0.000 2.904 86 T HA -0.121 4.232 4.350 0.005 0.000 0.267 86 T C 0.620 175.253 174.700 -0.111 0.000 1.059 86 T CA 0.265 62.314 62.100 -0.084 0.000 1.137 86 T CB -0.222 68.624 68.868 -0.037 0.000 0.879 86 T HN 0.374 nan 8.240 nan 0.000 0.467 87 N N 0.975 119.623 118.700 -0.086 0.000 2.716 87 N HA -0.134 4.609 4.740 0.005 0.000 0.250 87 N C 0.395 175.841 175.510 -0.107 0.000 1.033 87 N CA 0.624 53.620 53.050 -0.091 0.000 0.727 87 N CB -1.568 36.810 38.487 -0.182 0.000 0.950 87 N HN 0.515 nan 8.380 nan 0.000 0.541 88 L N -0.779 120.412 121.223 -0.054 0.000 2.509 88 L HA 0.082 4.425 4.340 0.005 0.000 0.222 88 L C 1.220 178.105 176.870 0.025 0.000 1.123 88 L CA 0.220 55.037 54.840 -0.038 0.000 0.856 88 L CB 0.004 42.052 42.059 -0.017 0.000 0.985 88 L HN 0.246 nan 8.230 nan 0.000 0.456 89 N N 0.855 119.585 118.700 0.051 0.000 2.422 89 N HA 0.095 4.838 4.740 0.005 0.000 0.264 89 N C -1.928 173.645 175.510 0.105 0.000 1.063 89 N CA -1.395 51.703 53.050 0.080 0.000 0.959 89 N CB 1.921 40.463 38.487 0.091 0.000 1.087 89 N HN -0.176 nan 8.380 nan 0.000 0.483 90 P HA -0.096 nan 4.420 nan 0.000 0.220 90 P C 0.370 177.755 177.300 0.141 0.000 1.148 90 P CA 1.227 64.408 63.100 0.135 0.000 0.803 90 P CB 0.313 32.083 31.700 0.116 0.000 0.782 91 E N -0.657 119.617 120.200 0.123 0.000 2.150 91 E HA -0.111 4.241 4.350 0.005 0.000 0.193 91 E C 2.107 178.799 176.600 0.154 0.000 0.985 91 E CA 0.720 57.191 56.400 0.120 0.000 0.814 91 E CB -0.224 29.533 29.700 0.095 0.000 0.752 91 E HN 0.263 nan 8.360 nan 0.000 0.466 92 R N 0.484 121.095 120.500 0.184 0.000 2.093 92 R HA 0.053 4.396 4.340 0.005 0.000 0.224 92 R C 2.303 178.832 176.300 0.382 0.000 1.101 92 R CA 0.571 56.830 56.100 0.265 0.000 0.979 92 R CB -0.045 30.409 30.300 0.257 0.000 0.877 92 R HN 0.064 nan 8.270 nan 0.000 0.441 93 R N 0.414 121.097 120.500 0.304 0.000 2.115 93 R HA -0.081 4.262 4.340 0.005 0.000 0.230 93 R C 2.199 178.722 176.300 0.372 0.000 1.111 93 R CA 0.814 57.121 56.100 0.344 0.000 0.976 93 R CB -0.258 30.199 30.300 0.262 0.000 0.870 93 R HN 0.085 nan 8.270 nan 0.000 0.445 94 L N 0.589 121.978 121.223 0.276 0.000 2.109 94 L HA -0.002 4.341 4.340 0.005 0.000 0.207 94 L C 2.206 179.212 176.870 0.227 0.000 1.086 94 L CA 1.632 56.607 54.840 0.225 0.000 0.760 94 L CB -0.467 41.685 42.059 0.155 0.000 0.910 94 L HN 0.071 nan 8.230 nan 0.000 0.437 95 A N -1.366 121.578 122.820 0.207 0.000 1.972 95 A HA -0.233 4.090 4.320 0.005 0.000 0.219 95 A C 1.961 179.659 177.584 0.191 0.000 1.169 95 A CA 1.769 53.872 52.037 0.110 0.000 0.635 95 A CB -1.189 17.837 19.000 0.042 0.000 0.810 95 A HN 0.684 nan 8.150 nan 0.000 0.446 96 W N -0.265 121.279 121.300 0.407 0.000 2.658 96 W HA 0.110 4.773 4.660 0.005 0.000 0.263 96 W C 2.122 178.905 176.519 0.440 0.000 1.274 96 W CA 0.795 58.419 57.345 0.465 0.000 1.343 96 W CB 0.194 29.833 29.460 0.299 0.000 1.106 96 W HN 0.406 nan 8.180 nan 0.000 0.615 97 E N -0.834 119.668 120.200 0.503 0.000 2.250 97 E HA -0.077 4.276 4.350 0.005 0.000 0.192 97 E C 1.882 178.656 176.600 0.290 0.000 0.986 97 E CA 1.244 57.864 56.400 0.367 0.000 0.849 97 E CB -0.106 29.756 29.700 0.270 0.000 0.797 97 E HN 0.100 nan 8.360 nan 0.000 0.482 98 T N 0.884 115.596 114.554 0.264 0.000 2.857 98 T HA -0.107 4.246 4.350 0.005 0.000 0.266 98 T C 1.432 176.264 174.700 0.220 0.000 1.048 98 T CA 0.673 62.877 62.100 0.172 0.000 1.139 98 T CB -0.240 68.693 68.868 0.108 0.000 0.874 98 T HN 0.131 nan 8.240 nan 0.000 0.455 99 F N 2.193 122.248 119.950 0.175 0.000 2.186 99 F HA 0.144 4.674 4.527 0.005 0.000 0.299 99 F C 2.287 178.340 175.800 0.421 0.000 1.090 99 F CA 0.851 59.028 58.000 0.294 0.000 1.307 99 F CB -0.362 38.863 39.000 0.376 0.000 1.019 99 F HN 0.125 nan 8.300 nan 0.000 0.489 100 A N -0.792 122.325 122.820 0.494 0.000 2.238 100 A HA -0.003 4.320 4.320 0.005 0.000 0.208 100 A C 1.920 179.578 177.584 0.123 0.000 1.177 100 A CA 1.085 53.357 52.037 0.391 0.000 0.804 100 A CB -0.545 18.763 19.000 0.514 0.000 0.823 100 A HN 0.382 nan 8.150 nan 0.000 0.482 101 K N 0.288 120.724 120.400 0.061 0.000 2.168 101 K HA 0.032 4.355 4.320 0.005 0.000 0.201 101 K C 1.715 178.212 176.600 -0.172 0.000 1.049 101 K CA 1.343 57.611 56.287 -0.032 0.000 0.974 101 K CB -0.102 32.401 32.500 0.005 0.000 0.792 101 K HN 0.171 nan 8.250 nan 0.000 0.463 102 E N -0.585 119.463 120.200 -0.252 0.000 2.153 102 E HA -0.145 4.208 4.350 0.005 0.000 0.194 102 E C 0.469 176.574 176.600 -0.826 0.000 0.988 102 E CA 1.533 57.616 56.400 -0.529 0.000 0.811 102 E CB -0.025 29.303 29.700 -0.621 0.000 0.746 102 E HN 0.547 nan 8.360 nan 0.000 0.466 103 Y N -1.820 118.130 120.300 -0.583 0.000 2.588 103 Y HA 0.388 4.940 4.550 0.004 0.000 0.247 103 Y C 0.903 176.179 175.900 -1.040 0.000 1.157 103 Y CA -0.091 57.462 58.100 -0.911 0.000 1.215 103 Y CB 1.105 38.619 38.460 -1.577 0.000 1.245 103 Y HN 0.050 nan 8.280 nan 0.000 0.534 104 G N 0.588 109.075 108.800 -0.522 0.000 2.370 104 G HA2 -0.243 3.720 3.960 0.005 0.000 0.295 104 G HA3 -0.243 3.720 3.960 0.005 0.000 0.295 104 G C -0.592 174.148 174.900 -0.265 0.000 1.045 104 G CA -0.244 44.659 45.100 -0.328 0.000 1.199 104 G HN 0.228 nan 8.290 nan 0.000 0.513 105 W N -0.062 121.274 121.300 0.060 0.000 2.706 105 W HA 0.528 5.191 4.660 0.004 0.000 0.346 105 W C 0.513 177.095 176.519 0.104 0.000 1.071 105 W CA -1.701 55.688 57.345 0.073 0.000 1.206 105 W CB 1.374 30.886 29.460 0.087 0.000 1.413 105 W HN 0.136 nan 8.180 nan 0.000 0.542 106 K N 1.820 122.428 120.400 0.347 0.000 2.349 106 K HA 0.300 4.623 4.320 0.005 0.000 0.289 106 K C -0.274 176.468 176.600 0.238 0.000 1.064 106 K CA -0.326 56.101 56.287 0.233 0.000 0.947 106 K CB 0.650 33.259 32.500 0.183 0.000 1.007 106 K HN 0.088 nan 8.250 nan 0.000 0.478 107 V N 2.500 122.543 119.914 0.216 0.000 2.408 107 V HA 0.207 4.330 4.120 0.005 0.000 0.267 107 V C 0.220 176.399 176.094 0.141 0.000 1.047 107 V CA -0.587 61.844 62.300 0.219 0.000 0.937 107 V CB 0.518 32.486 31.823 0.242 0.000 0.999 107 V HN 0.729 nan 8.190 nan 0.000 0.472 108 E N 2.801 123.100 120.200 0.164 0.000 2.207 108 E HA 0.479 4.832 4.350 0.005 0.000 0.270 108 E C -1.068 175.668 176.600 0.226 0.000 0.927 108 E CA -0.797 55.677 56.400 0.124 0.000 0.799 108 E CB 1.500 31.262 29.700 0.104 0.000 1.172 108 E HN 0.839 nan 8.360 nan 0.000 0.404 109 H N 2.290 121.349 119.070 -0.019 0.000 2.505 109 H HA 0.260 4.819 4.556 0.005 0.000 0.338 109 H C -0.836 174.388 175.328 -0.174 0.000 1.057 109 H CA -1.034 54.979 56.048 -0.058 0.000 1.202 109 H CB 1.679 31.468 29.762 0.045 0.000 1.466 109 H HN 0.063 nan 8.280 nan 0.000 0.499 110 K N 3.650 123.916 120.400 -0.223 0.000 2.404 110 K HA 0.219 4.541 4.320 0.005 0.000 0.257 110 K C -1.297 174.952 176.600 -0.586 0.000 1.026 110 K CA -0.535 55.425 56.287 -0.545 0.000 0.951 110 K CB 0.381 32.342 32.500 -0.899 0.000 1.203 110 K HN 0.276 nan 8.250 nan 0.000 0.446 111 V N 5.042 124.653 119.914 -0.505 0.000 2.546 111 V HA 0.383 4.506 4.120 0.005 0.000 0.284 111 V C -0.290 175.447 176.094 -0.596 0.000 1.050 111 V CA -0.355 61.728 62.300 -0.361 0.000 0.981 111 V CB 0.418 32.186 31.823 -0.091 0.000 0.990 111 V HN 0.533 nan 8.190 nan 0.000 0.474 112 F N 2.140 121.982 119.950 -0.180 0.000 2.453 112 F HA 0.335 4.865 4.527 0.005 0.000 0.358 112 F C 0.228 175.993 175.800 -0.059 0.000 1.129 112 F CA -0.734 57.182 58.000 -0.140 0.000 1.200 112 F CB 0.859 39.767 39.000 -0.153 0.000 1.431 112 F HN 0.442 nan 8.300 nan 0.000 0.503 113 D N 2.623 123.066 120.400 0.071 0.000 2.422 113 D HA 0.316 4.959 4.640 0.005 0.000 0.227 113 D C -0.736 175.638 176.300 0.122 0.000 1.190 113 D CA 0.265 54.324 54.000 0.098 0.000 0.905 113 D CB 0.802 41.636 40.800 0.057 0.000 1.034 113 D HN 0.082 nan 8.370 nan 0.000 0.507 114 V N 5.614 125.628 119.914 0.168 0.000 2.459 114 V HA 0.412 4.535 4.120 0.005 0.000 0.295 114 V C -1.842 174.366 176.094 0.191 0.000 1.029 114 V CA -1.795 60.587 62.300 0.138 0.000 0.874 114 V CB 1.771 33.651 31.823 0.096 0.000 0.985 114 V HN 0.513 nan 8.190 nan 0.000 0.438 115 P HA -0.045 nan 4.420 nan 0.000 0.268 115 P C 0.599 177.906 177.300 0.011 0.000 1.208 115 P CA -0.003 63.177 63.100 0.134 0.000 0.777 115 P CB 0.589 32.334 31.700 0.075 0.000 0.875 116 W N 2.762 123.862 121.300 -0.333 0.000 2.317 116 W HA -0.261 4.401 4.660 0.004 0.000 0.318 116 W C 1.591 177.943 176.519 -0.278 0.000 1.227 116 W CA 2.759 59.763 57.345 -0.569 0.000 1.269 116 W CB -1.155 27.881 29.460 -0.706 0.000 1.155 116 W HN 0.443 nan 8.180 nan 0.000 0.484 117 T N -0.921 113.504 114.554 -0.214 0.000 2.737 117 T HA -0.324 4.029 4.350 0.005 0.000 0.269 117 T C 1.460 175.996 174.700 -0.273 0.000 1.040 117 T CA 1.942 63.890 62.100 -0.253 0.000 1.142 117 T CB -0.630 68.192 68.868 -0.077 0.000 0.861 117 T HN 0.126 nan 8.240 nan 0.000 0.456 118 E N 0.987 121.069 120.200 -0.198 0.000 2.107 118 E HA 0.123 4.476 4.350 0.005 0.000 0.191 118 E C 2.053 178.529 176.600 -0.206 0.000 0.982 118 E CA 0.620 56.928 56.400 -0.154 0.000 0.809 118 E CB -0.583 29.070 29.700 -0.078 0.000 0.756 118 E HN 0.592 nan 8.360 nan 0.000 0.459 119 L N -0.570 120.483 121.223 -0.285 0.000 2.093 119 L HA -0.126 4.217 4.340 0.005 0.000 0.208 119 L C 2.219 178.846 176.870 -0.405 0.000 1.085 119 L CA 0.717 55.374 54.840 -0.305 0.000 0.755 119 L CB -0.210 41.668 42.059 -0.303 0.000 0.904 119 L HN 0.093 nan 8.230 nan 0.000 0.435 120 V N -0.295 119.253 119.914 -0.610 0.000 2.453 120 V HA -0.263 3.860 4.120 0.005 0.000 0.247 120 V C 2.461 178.370 176.094 -0.309 0.000 1.048 120 V CA 1.624 63.595 62.300 -0.549 0.000 1.049 120 V CB -0.531 30.877 31.823 -0.693 0.000 0.672 120 V HN 0.420 nan 8.190 nan 0.000 0.457 121 K N 0.219 120.462 120.400 -0.262 0.000 2.097 121 K HA -0.159 4.163 4.320 0.005 0.000 0.206 121 K C 2.392 178.912 176.600 -0.135 0.000 1.049 121 K CA 1.393 57.581 56.287 -0.165 0.000 0.933 121 K CB -0.054 32.364 32.500 -0.137 0.000 0.717 121 K HN 0.357 nan 8.250 nan 0.000 0.442 122 R N 0.044 120.457 120.500 -0.144 0.000 2.119 122 R HA -0.019 4.324 4.340 0.005 0.000 0.222 122 R C 2.144 178.380 176.300 -0.107 0.000 1.088 122 R CA 1.016 57.050 56.100 -0.111 0.000 0.984 122 R CB -0.271 29.967 30.300 -0.103 0.000 0.884 122 R HN 0.362 nan 8.270 nan 0.000 0.447 123 N N 0.655 119.274 118.700 -0.136 0.000 2.331 123 N HA -0.109 4.634 4.740 0.005 0.000 0.180 123 N C 1.457 176.912 175.510 -0.091 0.000 1.019 123 N CA 1.248 54.230 53.050 -0.113 0.000 0.881 123 N CB 0.223 38.626 38.487 -0.140 0.000 0.972 123 N HN 0.160 nan 8.380 nan 0.000 0.435 124 S N -0.023 115.618 115.700 -0.099 0.000 2.428 124 S HA 0.064 4.537 4.470 0.005 0.000 0.230 124 S C 1.421 175.986 174.600 -0.057 0.000 1.014 124 S CA 0.503 58.658 58.200 -0.074 0.000 0.957 124 S CB 0.104 63.257 63.200 -0.079 0.000 0.784 124 S HN 0.145 nan 8.310 nan 0.000 0.499 125 K N 0.561 120.925 120.400 -0.060 0.000 2.374 125 K HA 0.320 4.643 4.320 0.005 0.000 0.196 125 K C 1.528 178.102 176.600 -0.044 0.000 1.023 125 K CA -0.011 56.247 56.287 -0.048 0.000 1.103 125 K CB -0.028 32.443 32.500 -0.049 0.000 0.848 125 K HN 0.190 nan 8.250 nan 0.000 0.528 126 R N 1.065 121.537 120.500 -0.047 0.000 2.235 126 R HA -0.030 4.312 4.340 0.005 0.000 0.213 126 R C 1.064 177.345 176.300 -0.031 0.000 1.059 126 R CA 1.050 57.124 56.100 -0.042 0.000 0.997 126 R CB -0.484 29.788 30.300 -0.047 0.000 0.884 126 R HN 0.405 nan 8.270 nan 0.000 0.462 127 G N -1.275 107.509 108.800 -0.028 0.000 2.543 127 G HA2 -0.442 3.520 3.960 0.005 0.000 0.286 127 G HA3 -0.442 3.520 3.960 0.005 0.000 0.286 127 G C 0.933 175.824 174.900 -0.015 0.000 1.153 127 G CA 0.602 45.690 45.100 -0.021 0.000 0.968 127 G HN 0.305 nan 8.290 nan 0.000 0.544 128 T N 0.781 115.328 114.554 -0.012 0.000 3.055 128 T HA 0.122 4.475 4.350 0.005 0.000 0.265 128 T C 1.867 176.566 174.700 -0.001 0.000 1.111 128 T CA 2.000 64.097 62.100 -0.006 0.000 1.118 128 T CB -0.303 68.561 68.868 -0.006 0.000 0.909 128 T HN 0.444 nan 8.240 nan 0.000 0.501 129 K N 1.090 121.485 120.400 -0.009 0.000 2.437 129 K HA 0.404 4.727 4.320 0.005 0.000 0.198 129 K C 0.448 177.043 176.600 -0.008 0.000 1.024 129 K CA -0.382 55.900 56.287 -0.009 0.000 1.148 129 K CB 0.435 32.921 32.500 -0.023 0.000 0.860 129 K HN 0.261 nan 8.250 nan 0.000 0.515 130 A N 1.539 124.354 122.820 -0.008 0.000 2.401 130 A HA 0.334 4.657 4.320 0.005 0.000 0.259 130 A C 0.261 177.849 177.584 0.007 0.000 1.103 130 A CA -0.586 51.444 52.037 -0.012 0.000 0.789 130 A CB 0.330 19.319 19.000 -0.019 0.000 1.035 130 A HN 0.099 nan 8.150 nan 0.000 0.491 131 V N 0.294 120.210 119.914 0.004 0.000 2.713 131 V HA 0.665 4.788 4.120 0.005 0.000 0.307 131 V C -2.769 173.335 176.094 0.017 0.000 1.052 131 V CA -2.548 59.766 62.300 0.022 0.000 0.967 131 V CB 1.007 32.846 31.823 0.027 0.000 1.019 131 V HN 0.690 nan 8.190 nan 0.000 0.459 132 P HA 0.271 nan 4.420 nan 0.000 0.268 132 P C 0.936 178.260 177.300 0.040 0.000 1.205 132 P CA 0.025 63.141 63.100 0.026 0.000 0.771 132 P CB 0.676 32.390 31.700 0.024 0.000 0.858 133 I N 2.571 123.167 120.570 0.043 0.000 2.399 133 I HA -0.283 3.890 4.170 0.005 0.000 0.254 133 I C 1.537 177.737 176.117 0.138 0.000 1.146 133 I CA 1.713 63.062 61.300 0.082 0.000 1.412 133 I CB -0.039 38.007 38.000 0.076 0.000 1.076 133 I HN 0.448 nan 8.210 nan 0.000 0.432 134 D N 0.154 120.610 120.400 0.094 0.000 2.224 134 D HA -0.154 4.489 4.640 0.005 0.000 0.205 134 D C 2.009 178.361 176.300 0.087 0.000 0.965 134 D CA 1.546 55.599 54.000 0.088 0.000 0.852 134 D CB -0.549 40.283 40.800 0.053 0.000 0.947 134 D HN 0.454 nan 8.370 nan 0.000 0.494 135 V N -1.028 118.930 119.914 0.073 0.000 3.052 135 V HA 0.018 4.141 4.120 0.005 0.000 0.254 135 V C 2.274 178.433 176.094 0.107 0.000 1.100 135 V CA 0.297 62.635 62.300 0.062 0.000 1.112 135 V CB -0.526 31.309 31.823 0.019 0.000 0.738 135 V HN 0.064 nan 8.190 nan 0.000 0.469 136 L N 0.605 121.914 121.223 0.144 0.000 2.156 136 L HA 0.143 4.486 4.340 0.005 0.000 0.208 136 L C 2.648 179.756 176.870 0.397 0.000 1.095 136 L CA 1.906 56.869 54.840 0.205 0.000 0.770 136 L CB -0.774 41.355 42.059 0.118 0.000 0.914 136 L HN 0.283 nan 8.230 nan 0.000 0.439 137 R N -1.423 119.300 120.500 0.372 0.000 2.062 137 R HA -0.119 4.224 4.340 0.005 0.000 0.229 137 R C 2.453 178.846 176.300 0.155 0.000 1.128 137 R CA 1.335 57.584 56.100 0.247 0.000 0.960 137 R CB -0.335 30.039 30.300 0.124 0.000 0.855 137 R HN 0.402 nan 8.270 nan 0.000 0.432 138 S N 0.004 115.781 115.700 0.127 0.000 2.399 138 S HA -0.094 4.379 4.470 0.005 0.000 0.231 138 S C 1.863 176.524 174.600 0.101 0.000 1.022 138 S CA 1.129 59.381 58.200 0.087 0.000 0.983 138 S CB 0.025 63.261 63.200 0.061 0.000 0.803 138 S HN 0.285 nan 8.310 nan 0.000 0.480 139 M N -1.038 118.648 119.600 0.144 0.000 2.334 139 M HA 0.036 4.519 4.480 0.005 0.000 0.266 139 M C 1.769 178.179 176.300 0.183 0.000 1.082 139 M CA 0.896 56.280 55.300 0.139 0.000 1.141 139 M CB -0.296 32.381 32.600 0.129 0.000 1.380 139 M HN 0.430 nan 8.290 nan 0.000 0.440 140 Y N 1.180 121.561 120.300 0.135 0.000 2.439 140 Y HA -0.108 4.445 4.550 0.004 0.000 0.292 140 Y C 2.329 178.266 175.900 0.061 0.000 1.130 140 Y CA 1.403 59.587 58.100 0.140 0.000 1.254 140 Y CB -0.048 38.563 38.460 0.252 0.000 1.000 140 Y HN 0.067 nan 8.280 nan 0.000 0.554 141 K N -0.874 119.568 120.400 0.070 0.000 2.062 141 K HA -0.104 4.219 4.320 0.005 0.000 0.205 141 K C 2.089 178.678 176.600 -0.019 0.000 1.051 141 K CA 1.433 57.720 56.287 -0.001 0.000 0.941 141 K CB -0.103 32.415 32.500 0.029 0.000 0.719 141 K HN 0.179 nan 8.250 nan 0.000 0.440 142 S N 0.769 116.477 115.700 0.013 0.000 2.453 142 S HA -0.102 4.371 4.470 0.005 0.000 0.231 142 S C 1.565 176.176 174.600 0.018 0.000 1.005 142 S CA 0.878 59.093 58.200 0.026 0.000 0.949 142 S CB -0.081 63.142 63.200 0.039 0.000 0.774 142 S HN 0.268 nan 8.310 nan 0.000 0.510 143 M N 1.714 121.288 119.600 -0.044 0.000 2.236 143 M HA 0.125 4.608 4.480 0.005 0.000 0.266 143 M C 1.767 178.017 176.300 -0.083 0.000 1.070 143 M CA 1.340 56.601 55.300 -0.066 0.000 1.137 143 M CB -0.260 32.253 32.600 -0.145 0.000 1.378 143 M HN 0.023 nan 8.290 nan 0.000 0.426 144 R N -0.440 119.943 120.500 -0.195 0.000 2.115 144 R HA -0.076 4.267 4.340 0.005 0.000 0.226 144 R C 2.055 178.324 176.300 -0.051 0.000 1.100 144 R CA 1.473 57.477 56.100 -0.160 0.000 0.980 144 R CB -0.318 29.869 30.300 -0.188 0.000 0.875 144 R HN 0.535 nan 8.270 nan 0.000 0.445 145 E N -0.217 119.977 120.200 -0.010 0.000 2.072 145 E HA -0.222 4.131 4.350 0.005 0.000 0.191 145 E C 1.642 178.266 176.600 0.040 0.000 0.985 145 E CA 1.183 57.595 56.400 0.020 0.000 0.801 145 E CB -0.112 29.613 29.700 0.042 0.000 0.750 145 E HN 0.317 nan 8.360 nan 0.000 0.452 146 Y N 1.058 121.336 120.300 -0.036 0.000 2.163 146 Y HA -0.175 4.378 4.550 0.005 0.000 0.288 146 Y C 1.934 177.817 175.900 -0.029 0.000 1.136 146 Y CA 1.102 59.191 58.100 -0.019 0.000 1.147 146 Y CB -0.049 38.400 38.460 -0.018 0.000 0.987 146 Y HN -0.013 nan 8.280 nan 0.000 0.509 147 L N 0.252 121.477 121.223 0.002 0.000 2.456 147 L HA -0.003 4.340 4.340 0.005 0.000 0.224 147 L C 1.801 178.594 176.870 -0.129 0.000 1.148 147 L CA 1.876 56.668 54.840 -0.080 0.000 0.825 147 L CB -1.754 40.299 42.059 -0.010 0.000 0.937 147 L HN 0.687 nan 8.230 nan 0.000 0.450 148 G N -0.047 108.685 108.800 -0.113 0.000 2.143 148 G HA2 -0.287 3.676 3.960 0.005 0.000 0.248 148 G HA3 -0.287 3.676 3.960 0.005 0.000 0.248 148 G C 0.428 175.269 174.900 -0.098 0.000 0.991 148 G CA 0.083 45.120 45.100 -0.106 0.000 0.689 148 G HN 0.321 nan 8.290 nan 0.000 0.522 149 L N 2.086 123.258 121.223 -0.085 0.000 2.456 149 L HA 0.290 4.633 4.340 0.005 0.000 0.272 149 L C -0.676 176.149 176.870 -0.076 0.000 1.189 149 L CA -1.467 53.321 54.840 -0.087 0.000 0.846 149 L CB 0.235 42.259 42.059 -0.058 0.000 1.111 149 L HN 0.088 nan 8.230 nan 0.000 0.475 150 P HA 0.093 nan 4.420 nan 0.000 0.269 150 P C -0.995 176.396 177.300 0.152 0.000 1.209 150 P CA -0.160 62.857 63.100 -0.138 0.000 0.776 150 P CB 1.271 32.605 31.700 -0.610 0.000 0.876 151 V N 3.567 123.616 119.914 0.225 0.000 2.531 151 V HA 0.154 4.277 4.120 0.005 0.000 0.301 151 V C -0.349 176.028 176.094 0.472 0.000 1.034 151 V CA -0.821 61.683 62.300 0.340 0.000 0.865 151 V CB 1.383 33.312 31.823 0.177 0.000 0.995 151 V HN 0.481 nan 8.190 nan 0.000 0.424 152 Y N 4.126 124.697 120.300 0.451 0.000 2.411 152 Y HA 0.263 4.815 4.550 0.005 0.000 0.333 152 Y C 1.169 177.198 175.900 0.215 0.000 1.186 152 Y CA 0.249 58.589 58.100 0.398 0.000 1.381 152 Y CB 0.771 39.437 38.460 0.343 0.000 1.273 152 Y HN 0.698 nan 8.280 nan 0.000 0.546 153 N N 2.642 121.177 118.700 -0.275 0.000 2.167 153 N HA 0.240 4.983 4.740 0.005 0.000 0.234 153 N C -0.535 174.720 175.510 -0.425 0.000 1.312 153 N CA 0.742 53.651 53.050 -0.235 0.000 0.861 153 N CB 0.712 39.146 38.487 -0.089 0.000 1.217 153 N HN 0.997 nan 8.380 nan 0.000 0.504 154 G N -0.236 107.948 108.800 -1.028 0.000 2.497 154 G HA2 -0.128 3.835 3.960 0.005 0.000 0.686 154 G HA3 -0.128 3.835 3.960 0.005 0.000 0.686 154 G C -1.105 173.524 174.900 -0.453 0.000 1.288 154 G CA -0.711 43.981 45.100 -0.680 0.000 0.899 154 G HN 0.006 nan 8.290 nan 0.000 0.608 155 T N 3.176 117.665 114.554 -0.109 0.000 3.198 155 T HA 0.536 4.889 4.350 0.005 0.000 0.352 155 T C -2.388 172.326 174.700 0.025 0.000 1.197 155 T CA -0.441 61.671 62.100 0.020 0.000 1.427 155 T CB 1.953 70.913 68.868 0.154 0.000 0.983 155 T HN 0.658 nan 8.240 nan 0.000 0.560 156 P HA 0.323 nan 4.420 nan 0.000 0.269 156 P C 1.048 178.352 177.300 0.008 0.000 1.209 156 P CA 0.683 63.783 63.100 0.001 0.000 0.776 156 P CB 0.961 32.655 31.700 -0.011 0.000 0.876 157 G N 1.561 110.366 108.800 0.008 0.000 2.358 157 G HA2 -0.183 3.780 3.960 0.005 0.000 0.224 157 G HA3 -0.183 3.780 3.960 0.005 0.000 0.224 157 G C 0.216 175.121 174.900 0.009 0.000 1.073 157 G CA -0.133 44.970 45.100 0.005 0.000 0.635 157 G HN 0.573 nan 8.290 nan 0.000 0.509 158 K N 1.710 122.122 120.400 0.020 0.000 2.154 158 K HA 0.506 4.829 4.320 0.005 0.000 0.264 158 K C -2.378 174.260 176.600 0.063 0.000 1.008 158 K CA -1.786 54.514 56.287 0.023 0.000 0.937 158 K CB 0.555 33.066 32.500 0.019 0.000 1.002 158 K HN 0.148 nan 8.250 nan 0.000 0.469 159 P HA 0.003 nan 4.420 nan 0.000 0.268 159 P C -0.617 176.800 177.300 0.194 0.000 1.205 159 P CA -0.145 63.037 63.100 0.137 0.000 0.771 159 P CB 0.269 32.085 31.700 0.193 0.000 0.858 160 K N 1.645 122.096 120.400 0.086 0.000 2.401 160 K HA 0.603 4.926 4.320 0.005 0.000 0.278 160 K C -0.393 176.309 176.600 0.170 0.000 1.018 160 K CA -0.505 55.832 56.287 0.084 0.000 0.981 160 K CB 0.449 32.883 32.500 -0.109 0.000 0.933 160 K HN 0.381 nan 8.250 nan 0.000 0.477 161 A N 2.615 125.553 122.820 0.198 0.000 2.527 161 A HA 0.645 4.967 4.320 0.005 0.000 0.293 161 A C -1.326 176.207 177.584 -0.084 0.000 1.117 161 A CA -0.925 51.150 52.037 0.064 0.000 0.723 161 A CB 2.012 20.927 19.000 -0.141 0.000 1.313 161 A HN 0.453 nan 8.150 nan 0.000 0.411 162 V N 1.456 121.242 119.914 -0.213 0.000 2.577 162 V HA 0.402 4.525 4.120 0.005 0.000 0.303 162 V C -0.561 175.381 176.094 -0.253 0.000 1.042 162 V CA -0.207 61.856 62.300 -0.395 0.000 0.872 162 V CB 1.544 33.015 31.823 -0.588 0.000 0.998 162 V HN 0.724 nan 8.190 nan 0.000 0.423 163 I N 4.584 124.901 120.570 -0.421 0.000 2.365 163 I HA 0.458 4.631 4.170 0.005 0.000 0.291 163 I C -0.822 175.070 176.117 -0.376 0.000 1.004 163 I CA -0.006 61.084 61.300 -0.351 0.000 1.311 163 I CB 0.998 38.655 38.000 -0.573 0.000 1.401 163 I HN 0.413 nan 8.210 nan 0.000 0.491 164 F N 3.679 123.527 119.950 -0.171 0.000 2.532 164 F HA 0.371 4.901 4.527 0.005 0.000 0.321 164 F C 0.191 175.991 175.800 0.000 0.000 1.089 164 F CA -0.628 57.326 58.000 -0.077 0.000 0.926 164 F CB 1.636 40.619 39.000 -0.028 0.000 1.168 164 F HN 0.367 nan 8.300 nan 0.000 0.459 165 D N 1.469 121.991 120.400 0.203 0.000 2.181 165 D HA 0.405 5.048 4.640 0.005 0.000 0.248 165 D C 0.555 176.977 176.300 0.203 0.000 1.020 165 D CA -0.140 53.972 54.000 0.186 0.000 0.891 165 D CB 2.466 43.360 40.800 0.156 0.000 1.187 165 D HN 0.266 nan 8.370 nan 0.000 0.443 166 V N 1.997 122.009 119.914 0.162 0.000 2.298 166 V HA -0.089 4.034 4.120 0.005 0.000 0.226 166 V C 0.619 176.750 176.094 0.063 0.000 1.053 166 V CA 0.672 63.052 62.300 0.133 0.000 1.029 166 V CB -0.330 31.549 31.823 0.092 0.000 0.659 166 V HN 0.573 nan 8.190 nan 0.000 0.470 167 D N 0.889 121.294 120.400 0.008 0.000 2.426 167 D HA 0.277 4.919 4.640 0.005 0.000 0.261 167 D C 1.019 177.331 176.300 0.020 0.000 1.245 167 D CA 1.416 55.402 54.000 -0.023 0.000 0.917 167 D CB 0.714 41.498 40.800 -0.027 0.000 1.123 167 D HN 0.722 nan 8.370 nan 0.000 0.508 168 G N 2.686 111.498 108.800 0.019 0.000 2.349 168 G HA2 -0.309 3.654 3.960 0.005 0.000 0.213 168 G HA3 -0.309 3.654 3.960 0.005 0.000 0.213 168 G C 1.173 176.117 174.900 0.074 0.000 1.044 168 G CA 0.413 45.539 45.100 0.042 0.000 0.633 168 G HN 0.510 nan 8.290 nan 0.000 0.506 169 T N 0.898 115.515 114.554 0.104 0.000 3.031 169 T HA 0.330 4.683 4.350 0.005 0.000 0.236 169 T C 2.395 177.214 174.700 0.197 0.000 1.005 169 T CA 1.168 63.357 62.100 0.147 0.000 1.230 169 T CB -0.203 68.761 68.868 0.161 0.000 0.913 169 T HN 0.173 nan 8.240 nan 0.000 0.419 170 L N 0.679 122.049 121.223 0.243 0.000 2.131 170 L HA 0.282 4.624 4.340 0.005 0.000 0.206 170 L C 1.215 178.298 176.870 0.355 0.000 1.087 170 L CA 0.202 55.227 54.840 0.308 0.000 0.767 170 L CB -0.272 42.007 42.059 0.367 0.000 0.917 170 L HN 0.185 nan 8.230 nan 0.000 0.441 171 A N 0.080 123.010 122.820 0.183 0.000 2.317 171 A HA 0.432 4.755 4.320 0.005 0.000 0.327 171 A C -0.309 177.286 177.584 0.018 0.000 1.178 171 A CA -0.558 51.485 52.037 0.010 0.000 0.817 171 A CB 0.655 19.405 19.000 -0.418 0.000 1.189 171 A HN 0.028 nan 8.150 nan 0.000 0.489 172 K N 1.550 121.970 120.400 0.033 0.000 2.202 172 K HA 0.347 4.670 4.320 0.005 0.000 0.264 172 K C -0.121 176.475 176.600 -0.008 0.000 1.010 172 K CA -0.083 56.220 56.287 0.028 0.000 0.940 172 K CB 0.546 33.073 32.500 0.044 0.000 0.983 172 K HN 0.689 nan 8.250 nan 0.000 0.475 173 M N 2.111 121.712 119.600 0.002 0.000 2.274 173 M HA 0.196 4.679 4.480 0.005 0.000 0.344 173 M C 0.081 176.378 176.300 -0.005 0.000 1.161 173 M CA -0.224 55.072 55.300 -0.007 0.000 1.126 173 M CB 0.927 33.529 32.600 0.003 0.000 1.522 173 M HN 0.566 nan 8.290 nan 0.000 0.461 179 Y N -2.106 118.161 120.300 -0.055 0.000 2.618 179 Y HA 0.719 5.272 4.550 0.005 0.000 0.326 179 Y C 1.002 176.879 175.900 -0.039 0.000 1.168 179 Y CA 0.540 58.607 58.100 -0.054 0.000 1.269 179 Y CB 0.025 38.433 38.460 -0.088 0.000 1.388 179 Y HN 0.762 nan 8.280 nan 0.000 0.528 180 D N -0.669 119.715 120.400 -0.028 0.000 3.050 180 D HA 0.514 5.157 4.640 0.005 0.000 0.281 180 D C 0.157 176.435 176.300 -0.036 0.000 1.246 180 D CA 0.819 54.820 54.000 0.002 0.000 1.073 180 D CB 0.516 41.335 40.800 0.031 0.000 1.382 180 D HN 0.692 nan 8.370 nan 0.000 0.433 185 D N 0.201 120.722 120.400 0.202 0.000 2.589 185 D HA 0.679 5.322 4.640 0.005 0.000 0.268 185 D C 1.012 177.470 176.300 0.263 0.000 1.182 185 D CA 0.618 54.730 54.000 0.187 0.000 1.087 185 D CB 0.364 41.226 40.800 0.105 0.000 1.186 185 D HN 0.226 nan 8.370 nan 0.000 0.620 186 T N -0.548 114.090 114.554 0.140 0.000 3.040 186 T HA 0.100 4.453 4.350 0.005 0.000 0.250 186 T C 0.495 175.256 174.700 0.102 0.000 1.058 186 T CA 0.442 62.595 62.100 0.088 0.000 0.988 186 T CB 0.172 69.050 68.868 0.017 0.000 0.993 186 T HN 0.486 nan 8.240 nan 0.000 0.519 187 D N 0.918 121.386 120.400 0.112 0.000 2.346 187 D HA 0.075 4.718 4.640 0.005 0.000 0.206 187 D C 1.609 177.982 176.300 0.122 0.000 1.001 187 D CA 0.294 54.349 54.000 0.091 0.000 0.871 187 D CB 0.517 41.354 40.800 0.062 0.000 0.943 187 D HN 0.173 nan 8.370 nan 0.000 0.518 188 V N 2.304 122.328 119.914 0.184 0.000 3.630 188 V HA 0.062 4.185 4.120 0.005 0.000 0.273 188 V C 0.836 177.118 176.094 0.312 0.000 1.248 188 V CA 0.054 62.461 62.300 0.177 0.000 1.170 188 V CB -0.850 31.022 31.823 0.082 0.000 0.899 188 V HN 0.071 nan 8.190 nan 0.000 0.457 189 I N -1.524 119.260 120.570 0.357 0.000 2.834 189 I HA 0.395 4.568 4.170 0.005 0.000 0.305 189 I C 0.050 176.291 176.117 0.205 0.000 1.008 189 I CA -0.358 61.166 61.300 0.374 0.000 1.273 189 I CB 0.886 38.987 38.000 0.168 0.000 1.432 189 I HN 0.064 nan 8.210 nan 0.000 0.557 190 N N 4.219 123.032 118.700 0.189 0.000 2.558 190 N HA 0.371 5.114 4.740 0.005 0.000 0.242 190 N C -1.833 173.732 175.510 0.093 0.000 0.979 190 N CA -1.971 51.155 53.050 0.127 0.000 0.931 190 N CB 1.201 39.773 38.487 0.141 0.000 1.122 190 N HN 0.491 nan 8.380 nan 0.000 0.508 191 P HA -0.277 nan 4.420 nan 0.000 0.214 191 P C 1.263 178.582 177.300 0.032 0.000 1.172 191 P CA 1.597 64.717 63.100 0.033 0.000 0.925 191 P CB 0.179 31.894 31.700 0.024 0.000 0.793 192 M N -1.126 118.499 119.600 0.041 0.000 2.213 192 M HA -0.078 4.405 4.480 0.005 0.000 0.263 192 M C 2.255 178.601 176.300 0.077 0.000 1.062 192 M CA 1.208 56.534 55.300 0.043 0.000 1.105 192 M CB -1.633 30.990 32.600 0.038 0.000 1.385 192 M HN -0.151 nan 8.290 nan 0.000 0.417 193 V N -0.926 119.057 119.914 0.115 0.000 2.407 193 V HA -0.124 3.999 4.120 0.005 0.000 0.245 193 V C 2.516 178.704 176.094 0.157 0.000 1.041 193 V CA 0.938 63.361 62.300 0.204 0.000 1.040 193 V CB -0.609 31.359 31.823 0.241 0.000 0.671 193 V HN 0.182 nan 8.190 nan 0.000 0.455 194 V N 0.119 120.069 119.914 0.060 0.000 2.515 194 V HA -0.228 3.895 4.120 0.005 0.000 0.250 194 V C 2.425 178.470 176.094 -0.082 0.000 1.058 194 V CA 2.045 64.314 62.300 -0.052 0.000 1.064 194 V CB -0.489 31.298 31.823 -0.059 0.000 0.675 194 V HN 0.638 nan 8.190 nan 0.000 0.461 195 E N -0.066 120.114 120.200 -0.034 0.000 2.150 195 E HA -0.234 4.119 4.350 0.005 0.000 0.193 195 E C 2.151 178.720 176.600 -0.052 0.000 0.985 195 E CA 1.056 57.429 56.400 -0.044 0.000 0.814 195 E CB -0.020 29.665 29.700 -0.024 0.000 0.752 195 E HN 0.487 nan 8.360 nan 0.000 0.466 196 L N 0.791 122.010 121.223 -0.007 0.000 2.093 196 L HA -0.147 4.196 4.340 0.005 0.000 0.208 196 L C 2.407 179.269 176.870 -0.014 0.000 1.085 196 L CA 2.050 56.891 54.840 0.002 0.000 0.755 196 L CB -0.443 41.729 42.059 0.188 0.000 0.904 196 L HN 0.155 nan 8.230 nan 0.000 0.435 197 S N -1.312 114.291 115.700 -0.161 0.000 2.402 197 S HA -0.196 4.276 4.470 0.005 0.000 0.229 197 S C 1.976 176.472 174.600 -0.173 0.000 1.021 197 S CA 1.090 59.041 58.200 -0.414 0.000 0.974 197 S CB -0.495 62.165 63.200 -0.901 0.000 0.800 197 S HN 0.509 nan 8.310 nan 0.000 0.484 198 K N 0.668 120.986 120.400 -0.136 0.000 2.103 198 K HA 0.175 4.498 4.320 0.005 0.000 0.204 198 K C 2.280 178.859 176.600 -0.036 0.000 1.052 198 K CA 1.342 57.580 56.287 -0.081 0.000 0.945 198 K CB -0.302 32.148 32.500 -0.083 0.000 0.722 198 K HN 0.386 nan 8.250 nan 0.000 0.443 199 M N -0.447 119.116 119.600 -0.061 0.000 2.132 199 M HA -0.158 4.325 4.480 0.005 0.000 0.263 199 M C 1.650 177.951 176.300 0.002 0.000 1.065 199 M CA 1.522 56.780 55.300 -0.070 0.000 1.122 199 M CB -0.188 32.309 32.600 -0.172 0.000 1.365 199 M HN 0.092 nan 8.290 nan 0.000 0.411 200 Y N -0.018 120.315 120.300 0.055 0.000 2.314 200 Y HA -0.004 4.548 4.550 0.004 0.000 0.293 200 Y C 2.566 178.573 175.900 0.178 0.000 1.129 200 Y CA 0.854 59.006 58.100 0.088 0.000 1.201 200 Y CB -0.973 37.468 38.460 -0.032 0.000 0.999 200 Y HN 0.193 nan 8.280 nan 0.000 0.541 201 A N -0.340 122.621 122.820 0.235 0.000 1.969 201 A HA -0.131 4.192 4.320 0.005 0.000 0.218 201 A C 2.296 179.961 177.584 0.134 0.000 1.169 201 A CA 1.261 53.389 52.037 0.153 0.000 0.635 201 A CB -0.992 18.043 19.000 0.058 0.000 0.810 201 A HN 0.494 nan 8.150 nan 0.000 0.445 202 L N -0.782 120.513 121.223 0.120 0.000 2.046 202 L HA -0.109 4.234 4.340 0.005 0.000 0.208 202 L C 2.319 179.260 176.870 0.119 0.000 1.077 202 L CA 1.691 56.584 54.840 0.090 0.000 0.747 202 L CB -0.222 41.874 42.059 0.062 0.000 0.896 202 L HN 0.395 nan 8.230 nan 0.000 0.432 203 M N -0.737 118.989 119.600 0.210 0.000 2.686 203 M HA 0.077 4.560 4.480 0.005 0.000 0.246 203 M C 1.323 177.681 176.300 0.096 0.000 1.096 203 M CA 0.970 56.408 55.300 0.230 0.000 1.076 203 M CB -0.251 32.622 32.600 0.456 0.000 1.504 203 M HN 0.583 nan 8.290 nan 0.000 0.524 204 G N -0.367 108.485 108.800 0.086 0.000 2.176 204 G HA2 -0.241 3.722 3.960 0.005 0.000 0.232 204 G HA3 -0.241 3.722 3.960 0.005 0.000 0.232 204 G C -0.256 174.602 174.900 -0.070 0.000 0.986 204 G CA -0.572 44.509 45.100 -0.032 0.000 0.643 204 G HN 0.441 nan 8.290 nan 0.000 0.522 205 Y N 1.221 121.549 120.300 0.047 0.000 2.301 205 Y HA 0.562 5.114 4.550 0.005 0.000 0.325 205 Y C 1.020 176.918 175.900 -0.004 0.000 1.203 205 Y CA -0.375 57.725 58.100 0.000 0.000 1.255 205 Y CB 0.727 39.148 38.460 -0.065 0.000 1.232 205 Y HN 0.076 nan 8.280 nan 0.000 0.501 206 Q N 3.005 122.882 119.800 0.128 0.000 2.256 206 Q HA 0.307 4.650 4.340 0.005 0.000 0.254 206 Q C -0.803 175.147 176.000 -0.084 0.000 0.916 206 Q CA -0.508 55.294 55.803 -0.001 0.000 0.932 206 Q CB 1.889 30.588 28.738 -0.065 0.000 1.207 206 Q HN 0.463 nan 8.270 nan 0.000 0.426 207 I N 3.371 123.898 120.570 -0.072 0.000 2.312 207 I HA 0.194 4.367 4.170 0.005 0.000 0.291 207 I C -0.001 176.042 176.117 -0.123 0.000 1.031 207 I CA -0.540 60.722 61.300 -0.063 0.000 1.293 207 I CB 0.758 38.709 38.000 -0.081 0.000 1.403 207 I HN 0.195 nan 8.210 nan 0.000 0.484 208 V N 7.701 127.534 119.914 -0.135 0.000 2.347 208 V HA 0.367 4.490 4.120 0.005 0.000 0.280 208 V C 0.271 176.373 176.094 0.013 0.000 1.021 208 V CA -0.704 61.511 62.300 -0.140 0.000 0.847 208 V CB 1.995 33.657 31.823 -0.268 0.000 0.990 208 V HN 0.412 nan 8.190 nan 0.000 0.444 209 V N 5.756 125.702 119.914 0.054 0.000 2.472 209 V HA 0.588 4.711 4.120 0.005 0.000 0.290 209 V C -0.047 176.129 176.094 0.137 0.000 1.037 209 V CA -0.462 61.910 62.300 0.119 0.000 0.908 209 V CB 1.881 33.769 31.823 0.109 0.000 0.985 209 V HN 0.593 nan 8.190 nan 0.000 0.454 210 V N 3.642 123.654 119.914 0.163 0.000 2.962 210 V HA 0.858 4.981 4.120 0.005 0.000 0.313 210 V C -0.481 175.712 176.094 0.166 0.000 1.099 210 V CA -0.001 62.404 62.300 0.175 0.000 0.971 210 V CB 2.678 34.634 31.823 0.222 0.000 1.028 210 V HN 0.969 nan 8.190 nan 0.000 0.430 211 S N 2.424 118.212 115.700 0.146 0.000 2.564 211 S HA 0.663 5.136 4.470 0.005 0.000 0.274 211 S C 0.573 175.227 174.600 0.090 0.000 1.124 211 S CA 0.161 58.432 58.200 0.118 0.000 0.869 211 S CB 1.825 65.096 63.200 0.118 0.000 1.105 211 S HN 1.204 nan 8.310 nan 0.000 0.472 212 G N 1.711 110.551 108.800 0.067 0.000 2.887 212 G HA2 0.162 4.125 3.960 0.005 0.000 0.211 212 G HA3 0.162 4.125 3.960 0.005 0.000 0.211 212 G C 0.530 175.446 174.900 0.027 0.000 1.152 212 G CA -0.120 45.005 45.100 0.041 0.000 0.769 212 G HN 0.593 nan 8.290 nan 0.000 0.541 213 R N 1.014 121.534 120.500 0.034 0.000 2.531 213 R HA 0.233 4.576 4.340 0.005 0.000 0.273 213 R C -0.062 176.245 176.300 0.011 0.000 1.070 213 R CA -0.335 55.775 56.100 0.017 0.000 1.112 213 R CB 0.604 30.924 30.300 0.033 0.000 1.049 213 R HN 0.254 nan 8.270 nan 0.000 0.508 214 E N 0.165 120.336 120.200 -0.049 0.000 2.436 214 E HA -0.063 4.290 4.350 0.005 0.000 0.262 214 E C 0.468 177.051 176.600 -0.029 0.000 1.063 214 E CA 0.144 56.497 56.400 -0.078 0.000 0.944 214 E CB 0.730 30.325 29.700 -0.176 0.000 0.950 214 E HN 0.535 nan 8.360 nan 0.000 0.444 215 S N 0.350 116.054 115.700 0.006 0.000 2.470 215 S HA 0.123 4.595 4.470 0.005 0.000 0.225 215 S C 0.494 175.179 174.600 0.142 0.000 1.006 215 S CA 0.467 58.731 58.200 0.107 0.000 0.934 215 S CB 0.447 63.674 63.200 0.045 0.000 0.778 215 S HN 0.696 nan 8.310 nan 0.000 0.517 216 G N 0.325 109.128 108.800 0.004 0.000 2.356 216 G HA2 0.405 4.367 3.960 0.005 0.000 0.281 216 G HA3 0.405 4.367 3.960 0.005 0.000 0.281 216 G C -0.615 174.241 174.900 -0.073 0.000 1.246 216 G CA -0.047 45.088 45.100 0.059 0.000 0.889 216 G HN 0.262 nan 8.290 nan 0.000 0.486 217 T N -3.404 111.171 114.554 0.035 0.000 2.735 217 T HA 0.722 5.075 4.350 0.005 0.000 0.262 217 T C 1.789 176.503 174.700 0.023 0.000 0.955 217 T CA 1.210 63.317 62.100 0.012 0.000 1.022 217 T CB 0.566 69.474 68.868 0.067 0.000 1.455 217 T HN 1.264 nan 8.240 nan 0.000 0.583 218 K N -0.093 120.320 120.400 0.023 0.000 2.001 218 K HA 0.361 4.684 4.320 0.005 0.000 0.208 218 K C 1.506 178.124 176.600 0.030 0.000 1.048 218 K CA 1.774 58.074 56.287 0.020 0.000 0.932 218 K CB -1.738 30.772 32.500 0.016 0.000 0.715 218 K HN 1.120 nan 8.250 nan 0.000 0.437 219 E N 0.498 120.720 120.200 0.038 0.000 2.194 219 E HA 0.429 4.782 4.350 0.005 0.000 0.284 219 E C 0.205 176.838 176.600 0.055 0.000 1.035 219 E CA 0.456 56.880 56.400 0.040 0.000 0.836 219 E CB -1.393 28.330 29.700 0.037 0.000 1.070 219 E HN 1.493 nan 8.360 nan 0.000 0.401 220 D N 3.008 123.440 120.400 0.053 0.000 3.515 220 D HA -0.099 4.544 4.640 0.005 0.000 0.247 220 D C -0.755 175.594 176.300 0.083 0.000 1.084 220 D CA 0.228 54.268 54.000 0.066 0.000 1.030 220 D CB -1.896 38.947 40.800 0.071 0.000 0.946 220 D HN 0.469 nan 8.370 nan 0.000 0.420 221 P HA -0.069 nan 4.420 nan 0.000 0.228 221 P C 1.088 178.436 177.300 0.081 0.000 1.151 221 P CA 1.844 64.978 63.100 0.057 0.000 0.770 221 P CB -0.114 31.605 31.700 0.030 0.000 0.786 222 T N -4.258 110.362 114.554 0.110 0.000 3.269 222 T HA 0.285 4.638 4.350 0.005 0.000 0.269 222 T C 1.334 176.171 174.700 0.228 0.000 0.993 222 T CA -0.504 61.700 62.100 0.173 0.000 0.909 222 T CB 0.194 69.161 68.868 0.164 0.000 1.115 222 T HN 0.022 nan 8.240 nan 0.000 0.543 223 K N 0.361 120.891 120.400 0.217 0.000 2.031 223 K HA -0.033 4.290 4.320 0.005 0.000 0.205 223 K C 1.034 177.761 176.600 0.211 0.000 1.049 223 K CA 1.227 57.636 56.287 0.203 0.000 0.939 223 K CB -0.091 32.541 32.500 0.221 0.000 0.717 223 K HN 0.361 nan 8.250 nan 0.000 0.438 224 Y N -0.852 119.498 120.300 0.083 0.000 2.457 224 Y HA -0.121 4.432 4.550 0.005 0.000 0.292 224 Y C 1.981 177.940 175.900 0.098 0.000 1.125 224 Y CA 0.538 58.679 58.100 0.069 0.000 1.254 224 Y CB -0.456 38.038 38.460 0.056 0.000 1.012 224 Y HN 0.207 nan 8.280 nan 0.000 0.555 225 Y N 2.220 122.624 120.300 0.173 0.000 2.114 225 Y HA -0.272 4.281 4.550 0.005 0.000 0.284 225 Y C 2.420 178.370 175.900 0.083 0.000 1.143 225 Y CA 2.054 60.218 58.100 0.107 0.000 1.135 225 Y CB -0.414 38.093 38.460 0.079 0.000 0.980 225 Y HN 0.136 nan 8.280 nan 0.000 0.499 226 R N -0.271 120.136 120.500 -0.154 0.000 2.189 226 R HA -0.108 4.235 4.340 0.005 0.000 0.223 226 R C 1.861 178.076 176.300 -0.142 0.000 1.092 226 R CA 1.782 57.735 56.100 -0.245 0.000 0.989 226 R CB -0.694 29.556 30.300 -0.082 0.000 0.876 226 R HN 0.390 nan 8.270 nan 0.000 0.457 227 M N 0.729 120.286 119.600 -0.071 0.000 2.388 227 M HA 0.026 4.509 4.480 0.005 0.000 0.265 227 M C 1.324 177.628 176.300 0.008 0.000 1.088 227 M CA 1.252 56.527 55.300 -0.042 0.000 1.134 227 M CB 0.131 32.680 32.600 -0.085 0.000 1.384 227 M HN 0.157 nan 8.290 nan 0.000 0.447 228 T N -0.180 114.377 114.554 0.005 0.000 2.894 228 T HA -0.039 4.314 4.350 0.005 0.000 0.258 228 T C 1.859 176.609 174.700 0.085 0.000 1.043 228 T CA 0.871 63.008 62.100 0.062 0.000 1.141 228 T CB -0.145 68.769 68.868 0.075 0.000 0.873 228 T HN 0.342 nan 8.240 nan 0.000 0.449 229 R N 1.066 121.521 120.500 -0.076 0.000 2.115 229 R HA 0.069 4.412 4.340 0.005 0.000 0.230 229 R C 2.283 178.562 176.300 -0.036 0.000 1.111 229 R CA 1.061 57.102 56.100 -0.098 0.000 0.976 229 R CB -0.009 30.108 30.300 -0.305 0.000 0.870 229 R HN 0.194 nan 8.270 nan 0.000 0.445 230 K N -0.993 119.393 120.400 -0.023 0.000 2.365 230 K HA -0.162 4.161 4.320 0.005 0.000 0.199 230 K C 1.364 177.989 176.600 0.043 0.000 1.045 230 K CA 0.901 57.184 56.287 -0.006 0.000 0.962 230 K CB 0.004 32.498 32.500 -0.010 0.000 0.759 230 K HN 0.259 nan 8.250 nan 0.000 0.469 231 W N -0.231 121.031 121.300 -0.063 0.000 2.539 231 W HA -0.090 4.573 4.660 0.005 0.000 0.299 231 W C 1.441 177.933 176.519 -0.044 0.000 1.165 231 W CA 0.483 57.801 57.345 -0.045 0.000 1.400 231 W CB -0.189 29.252 29.460 -0.032 0.000 1.123 231 W HN -0.291 nan 8.180 nan 0.000 0.533 232 V N 0.841 120.850 119.914 0.160 0.000 2.332 232 V HA -0.313 3.810 4.120 0.005 0.000 0.248 232 V C 2.052 178.050 176.094 -0.160 0.000 1.055 232 V CA 2.492 64.791 62.300 -0.002 0.000 1.038 232 V CB -0.986 30.927 31.823 0.151 0.000 0.651 232 V HN 0.274 nan 8.190 nan 0.000 0.450 233 E N -0.511 119.624 120.200 -0.109 0.000 2.060 233 E HA -0.144 4.209 4.350 0.005 0.000 0.189 233 E C 1.906 178.418 176.600 -0.147 0.000 0.974 233 E CA 1.135 57.466 56.400 -0.115 0.000 0.808 233 E CB 0.084 29.740 29.700 -0.073 0.000 0.768 233 E HN 0.622 nan 8.360 nan 0.000 0.453 234 D N 0.013 120.323 120.400 -0.151 0.000 2.202 234 D HA -0.019 4.624 4.640 0.005 0.000 0.214 234 D C 2.122 178.293 176.300 -0.214 0.000 0.967 234 D CA 0.739 54.650 54.000 -0.149 0.000 0.871 234 D CB 0.088 40.828 40.800 -0.100 0.000 1.020 234 D HN 0.213 nan 8.370 nan 0.000 0.474 235 I N 1.362 121.746 120.570 -0.311 0.000 2.406 235 I HA -0.111 4.062 4.170 0.005 0.000 0.249 235 I C 2.479 178.265 176.117 -0.552 0.000 1.122 235 I CA 0.696 61.753 61.300 -0.404 0.000 1.431 235 I CB -0.066 37.676 38.000 -0.429 0.000 1.087 235 I HN -0.103 nan 8.210 nan 0.000 0.424 236 A N 0.257 122.611 122.820 -0.776 0.000 1.911 236 A HA 0.299 4.622 4.320 0.005 0.000 0.212 236 A C 1.944 179.298 177.584 -0.383 0.000 1.189 236 A CA 1.050 52.663 52.037 -0.708 0.000 0.639 236 A CB -0.549 17.858 19.000 -0.988 0.000 0.839 236 A HN 0.517 nan 8.150 nan 0.000 0.449 237 G N -1.308 107.304 108.800 -0.314 0.000 2.132 237 G HA2 -0.145 3.818 3.960 0.005 0.000 0.228 237 G HA3 -0.145 3.818 3.960 0.005 0.000 0.228 237 G C 0.040 174.829 174.900 -0.185 0.000 1.000 237 G CA 0.025 45.001 45.100 -0.208 0.000 0.693 237 G HN 0.851 nan 8.290 nan 0.000 0.515 238 V N 1.147 120.936 119.914 -0.208 0.000 2.470 238 V HA 0.334 4.457 4.120 0.005 0.000 0.276 238 V C -1.348 174.659 176.094 -0.145 0.000 1.040 238 V CA -0.847 61.333 62.300 -0.200 0.000 1.008 238 V CB 1.327 33.016 31.823 -0.224 0.000 0.990 238 V HN 0.165 nan 8.190 nan 0.000 0.477 239 P HA 0.247 nan 4.420 nan 0.000 0.231 239 P C -0.262 176.999 177.300 -0.066 0.000 1.811 239 P CA -0.301 62.752 63.100 -0.078 0.000 1.051 239 P CB -0.171 31.495 31.700 -0.057 0.000 1.951 240 L N -0.534 120.650 121.223 -0.064 0.000 2.436 240 L HA 0.358 4.701 4.340 0.005 0.000 0.265 240 L C 1.212 178.074 176.870 -0.013 0.000 1.168 240 L CA -0.241 54.572 54.840 -0.044 0.000 0.815 240 L CB 0.644 42.686 42.059 -0.029 0.000 1.109 240 L HN 0.019 nan 8.230 nan 0.000 0.462 241 V N -0.146 119.763 119.914 -0.009 0.000 3.523 241 V HA 0.420 4.543 4.120 0.005 0.000 0.255 241 V C 0.541 176.685 176.094 0.084 0.000 1.226 241 V CA 0.089 62.415 62.300 0.042 0.000 1.092 241 V CB 0.210 32.071 31.823 0.064 0.000 0.817 241 V HN 0.913 nan 8.190 nan 0.000 0.458 242 M N 0.881 120.515 119.600 0.056 0.000 2.490 242 M HA 0.465 4.948 4.480 0.005 0.000 0.286 242 M C -2.241 174.117 176.300 0.095 0.000 1.185 242 M CA -0.306 55.058 55.300 0.108 0.000 0.912 242 M CB 2.599 35.308 32.600 0.181 0.000 1.744 242 M HN 0.250 nan 8.290 nan 0.000 0.494 243 Q N 3.580 123.467 119.800 0.145 0.000 2.350 243 Q HA 0.506 4.849 4.340 0.005 0.000 0.255 243 Q C -2.241 173.877 176.000 0.197 0.000 0.951 243 Q CA -0.538 55.373 55.803 0.181 0.000 0.751 243 Q CB 1.698 30.562 28.738 0.212 0.000 1.296 243 Q HN 0.875 nan 8.270 nan 0.000 0.453 244 C N 3.939 123.310 119.300 0.118 0.000 2.351 244 C HA 0.629 5.092 4.460 0.005 0.000 0.326 244 C C -0.138 174.891 174.990 0.065 0.000 1.272 244 C CA -0.417 58.609 59.018 0.014 0.000 1.650 244 C CB 0.999 28.694 27.740 -0.075 0.000 2.257 244 C HN 0.915 nan 8.230 nan 0.000 0.505 245 Q N 1.960 121.773 119.800 0.022 0.000 2.991 245 Q HA 0.540 4.883 4.340 0.005 0.000 0.322 245 Q C -0.609 175.403 176.000 0.021 0.000 0.978 245 Q CA -0.985 54.857 55.803 0.064 0.000 0.787 245 Q CB 1.096 29.914 28.738 0.133 0.000 1.492 245 Q HN 0.670 nan 8.270 nan 0.000 0.498 246 R N 0.860 121.382 120.500 0.037 0.000 2.489 246 R HA 0.067 4.410 4.340 0.005 0.000 0.287 246 R C -0.588 175.710 176.300 -0.004 0.000 1.053 246 R CA 0.236 56.347 56.100 0.018 0.000 1.036 246 R CB 0.560 30.870 30.300 0.016 0.000 0.966 246 R HN 0.588 nan 8.270 nan 0.000 0.432 247 E N 1.912 122.106 120.200 -0.011 0.000 2.371 247 E HA -0.081 4.272 4.350 0.005 0.000 0.257 247 E C 0.901 177.487 176.600 -0.022 0.000 1.134 247 E CA -0.150 56.237 56.400 -0.022 0.000 0.919 247 E CB 1.034 30.727 29.700 -0.013 0.000 1.025 247 E HN 0.635 nan 8.360 nan 0.000 0.438 248 Q N 0.790 120.574 119.800 -0.026 0.000 2.224 248 Q HA -0.082 4.260 4.340 0.005 0.000 0.203 248 Q C 1.655 177.636 176.000 -0.031 0.000 0.970 248 Q CA 1.663 57.443 55.803 -0.039 0.000 0.865 248 Q CB -0.241 28.478 28.738 -0.031 0.000 0.922 248 Q HN 0.684 nan 8.270 nan 0.000 0.445 249 G N 2.023 110.813 108.800 -0.017 0.000 2.402 249 G HA2 -0.183 3.779 3.960 0.005 0.000 0.216 249 G HA3 -0.183 3.779 3.960 0.005 0.000 0.216 249 G C 0.261 175.155 174.900 -0.010 0.000 1.162 249 G CA 0.696 45.789 45.100 -0.011 0.000 0.777 249 G HN 0.653 nan 8.290 nan 0.000 0.539 250 D N 0.163 120.559 120.400 -0.008 0.000 2.175 250 D HA 0.252 4.895 4.640 0.005 0.000 0.248 250 D C -0.239 176.054 176.300 -0.010 0.000 1.047 250 D CA -0.226 53.771 54.000 -0.005 0.000 0.883 250 D CB 1.538 42.341 40.800 0.004 0.000 1.180 250 D HN 0.094 nan 8.370 nan 0.000 0.438 251 T N -0.583 113.965 114.554 -0.010 0.000 3.313 251 T HA 0.267 4.619 4.350 0.005 0.000 0.263 251 T C 0.613 175.309 174.700 -0.008 0.000 0.983 251 T CA -0.772 61.320 62.100 -0.013 0.000 0.963 251 T CB 0.209 69.067 68.868 -0.016 0.000 1.141 251 T HN 0.241 nan 8.240 nan 0.000 0.526 252 R N 0.967 121.466 120.500 -0.003 0.000 2.574 252 R HA 0.451 4.794 4.340 0.005 0.000 0.266 252 R C 0.342 176.641 176.300 -0.002 0.000 1.157 252 R CA -0.906 55.195 56.100 0.001 0.000 1.187 252 R CB 0.455 30.759 30.300 0.007 0.000 1.179 252 R HN 0.094 nan 8.270 nan 0.000 0.600 253 K N 1.300 121.700 120.400 0.000 0.000 2.355 253 K HA -0.059 4.264 4.320 0.005 0.000 0.270 253 K C 0.324 176.917 176.600 -0.011 0.000 1.003 253 K CA 0.473 56.757 56.287 -0.004 0.000 0.957 253 K CB 0.662 33.163 32.500 0.002 0.000 0.939 253 K HN 0.506 nan 8.250 nan 0.000 0.482 254 D N 1.071 121.462 120.400 -0.016 0.000 2.310 254 D HA -0.144 4.499 4.640 0.005 0.000 0.212 254 D C 1.108 177.370 176.300 -0.064 0.000 0.965 254 D CA 1.007 54.991 54.000 -0.027 0.000 0.879 254 D CB 0.282 41.072 40.800 -0.017 0.000 0.921 254 D HN 0.474 nan 8.370 nan 0.000 0.510 255 D N -0.881 119.485 120.400 -0.056 0.000 2.084 255 D HA -0.128 4.515 4.640 0.005 0.000 0.199 255 D C 2.151 178.394 176.300 -0.095 0.000 0.981 255 D CA 1.713 55.664 54.000 -0.082 0.000 0.841 255 D CB -0.027 40.764 40.800 -0.015 0.000 0.997 255 D HN 0.162 nan 8.370 nan 0.000 0.454 256 V N -1.230 118.663 119.914 -0.034 0.000 2.719 256 V HA -0.034 4.089 4.120 0.005 0.000 0.252 256 V C 2.413 178.504 176.094 -0.005 0.000 1.065 256 V CA 0.905 63.202 62.300 -0.006 0.000 1.086 256 V CB -0.645 31.194 31.823 0.027 0.000 0.700 256 V HN 0.050 nan 8.190 nan 0.000 0.467 257 V N 0.669 120.575 119.914 -0.013 0.000 2.307 257 V HA -0.208 3.915 4.120 0.005 0.000 0.245 257 V C 2.755 178.849 176.094 0.001 0.000 1.045 257 V CA 2.545 64.850 62.300 0.008 0.000 1.024 257 V CB -0.816 31.012 31.823 0.009 0.000 0.651 257 V HN 0.515 nan 8.190 nan 0.000 0.449 258 K N -0.388 119.970 120.400 -0.069 0.000 2.283 258 K HA -0.170 4.153 4.320 0.005 0.000 0.202 258 K C 2.162 178.633 176.600 -0.214 0.000 1.048 258 K CA 1.160 57.372 56.287 -0.126 0.000 0.948 258 K CB -0.056 32.303 32.500 -0.235 0.000 0.742 258 K HN 0.532 nan 8.250 nan 0.000 0.458 259 E N 1.159 121.237 120.200 -0.204 0.000 2.112 259 E HA -0.180 4.173 4.350 0.005 0.000 0.190 259 E C 1.886 178.551 176.600 0.109 0.000 0.979 259 E CA 0.752 57.069 56.400 -0.137 0.000 0.814 259 E CB 0.250 29.934 29.700 -0.028 0.000 0.762 259 E HN 0.253 nan 8.360 nan 0.000 0.460 260 E N 0.211 120.491 120.200 0.132 0.000 2.106 260 E HA -0.161 4.192 4.350 0.005 0.000 0.192 260 E C 1.980 178.673 176.600 0.154 0.000 0.984 260 E CA 0.677 57.183 56.400 0.177 0.000 0.806 260 E CB 0.130 29.899 29.700 0.115 0.000 0.750 260 E HN 0.244 nan 8.360 nan 0.000 0.458 261 I N 0.837 121.503 120.570 0.160 0.000 2.361 261 I HA -0.215 3.958 4.170 0.005 0.000 0.251 261 I C 2.166 178.421 176.117 0.230 0.000 1.133 261 I CA 0.970 62.421 61.300 0.251 0.000 1.413 261 I CB -1.096 37.042 38.000 0.230 0.000 1.073 261 I HN 0.195 nan 8.210 nan 0.000 0.424 262 F N 0.773 120.721 119.950 -0.003 0.000 2.098 262 F HA -0.183 4.347 4.527 0.005 0.000 0.294 262 F C 2.329 178.030 175.800 -0.166 0.000 1.107 262 F CA 1.410 59.339 58.000 -0.119 0.000 1.234 262 F CB -0.700 38.124 39.000 -0.293 0.000 1.002 262 F HN -0.038 nan 8.300 nan 0.000 0.472 263 W N 0.894 122.146 121.300 -0.080 0.000 2.402 263 W HA -0.070 4.593 4.660 0.004 0.000 0.286 263 W C 2.360 178.730 176.519 -0.248 0.000 1.221 263 W CA 0.890 58.111 57.345 -0.207 0.000 1.257 263 W CB -0.239 29.200 29.460 -0.035 0.000 1.120 263 W HN -0.080 nan 8.180 nan 0.000 0.551 264 K N -1.103 119.269 120.400 -0.047 0.000 2.099 264 K HA -0.012 4.311 4.320 0.005 0.000 0.203 264 K C 1.399 177.749 176.600 -0.417 0.000 1.047 264 K CA 1.258 57.377 56.287 -0.280 0.000 0.963 264 K CB -0.223 32.013 32.500 -0.441 0.000 0.759 264 K HN 0.270 nan 8.250 nan 0.000 0.451 265 H N -0.539 118.509 119.070 -0.036 0.000 2.557 265 H HA 0.195 4.754 4.556 0.005 0.000 0.281 265 H C 1.777 177.104 175.328 -0.002 0.000 0.990 265 H CA 0.357 56.405 56.048 -0.000 0.000 1.278 265 H CB 0.459 30.280 29.762 0.097 0.000 1.451 265 H HN -0.012 nan 8.280 nan 0.000 0.516 266 I N 0.283 120.885 120.570 0.054 0.000 2.499 266 I HA 0.028 4.201 4.170 0.005 0.000 0.243 266 I C 2.549 178.578 176.117 -0.147 0.000 1.085 266 I CA 0.724 62.077 61.300 0.089 0.000 1.422 266 I CB -0.278 37.788 38.000 0.110 0.000 1.165 266 I HN 0.216 nan 8.210 nan 0.000 0.440 267 A N 2.182 124.619 122.820 -0.638 0.000 1.917 267 A HA -0.132 4.190 4.320 0.005 0.000 0.219 267 A C 0.057 177.531 177.584 -0.184 0.000 1.182 267 A CA 2.037 53.716 52.037 -0.597 0.000 0.633 267 A CB -2.052 16.385 19.000 -0.937 0.000 0.819 267 A HN 0.338 nan 8.150 nan 0.000 0.448 268 P HA -0.079 nan 4.420 nan 0.000 0.231 268 P C 0.370 177.532 177.300 -0.230 0.000 1.168 268 P CA 1.080 64.035 63.100 -0.241 0.000 0.779 268 P CB -0.107 31.391 31.700 -0.335 0.000 0.844 269 H N -1.665 117.295 119.070 -0.184 0.000 2.639 269 H HA 0.316 4.875 4.556 0.005 0.000 0.267 269 H C 0.447 175.346 175.328 -0.714 0.000 0.958 269 H CA 0.018 55.784 56.048 -0.470 0.000 1.221 269 H CB -0.028 29.342 29.762 -0.653 0.000 1.446 269 H HN 0.130 nan 8.280 nan 0.000 0.512 270 F N 0.126 120.139 119.950 0.105 0.000 2.603 270 F HA 0.268 4.797 4.527 0.005 0.000 0.317 270 F C -0.087 175.783 175.800 0.117 0.000 1.066 270 F CA -1.373 56.682 58.000 0.091 0.000 0.941 270 F CB 1.572 40.617 39.000 0.074 0.000 1.291 270 F HN -0.262 nan 8.300 nan 0.000 0.472 271 D N 1.597 122.202 120.400 0.341 0.000 2.518 271 D HA 0.301 4.944 4.640 0.005 0.000 0.230 271 D C -0.916 175.559 176.300 0.292 0.000 1.138 271 D CA -0.093 54.084 54.000 0.295 0.000 0.964 271 D CB 0.465 41.368 40.800 0.172 0.000 1.011 271 D HN 0.196 nan 8.370 nan 0.000 0.517 272 V N 5.339 125.461 119.914 0.347 0.000 2.425 272 V HA 0.033 4.155 4.120 0.005 0.000 0.276 272 V C 1.562 177.749 176.094 0.155 0.000 1.017 272 V CA 0.205 62.603 62.300 0.163 0.000 1.062 272 V CB 0.851 32.703 31.823 0.049 0.000 0.997 272 V HN 0.402 nan 8.190 nan 0.000 0.476 273 K N 3.465 123.866 120.400 0.002 0.000 2.334 273 K HA 0.344 4.666 4.320 0.005 0.000 0.195 273 K C -0.141 176.305 176.600 -0.258 0.000 1.045 273 K CA 0.281 56.536 56.287 -0.052 0.000 1.004 273 K CB 0.611 33.122 32.500 0.019 0.000 0.837 273 K HN 0.490 nan 8.250 nan 0.000 0.510 274 L N -1.026 119.934 121.223 -0.438 0.000 2.622 274 L HA 0.532 4.875 4.340 0.005 0.000 0.258 274 L C -2.158 174.254 176.870 -0.763 0.000 0.996 274 L CA -0.635 53.806 54.840 -0.665 0.000 0.858 274 L CB 2.107 43.598 42.059 -0.946 0.000 1.449 274 L HN -0.041 nan 8.230 nan 0.000 0.411 275 A N 3.868 126.177 122.820 -0.851 0.000 2.375 275 A HA 0.789 5.112 4.320 0.005 0.000 0.295 275 A C -1.477 175.634 177.584 -0.788 0.000 1.066 275 A CA -0.405 51.035 52.037 -0.995 0.000 0.722 275 A CB 0.948 19.017 19.000 -1.552 0.000 1.206 275 A HN 0.451 nan 8.150 nan 0.000 0.435 276 I N 3.036 123.135 120.570 -0.784 0.000 2.306 276 I HA 0.402 4.575 4.170 0.005 0.000 0.288 276 I C -0.375 175.567 176.117 -0.292 0.000 1.036 276 I CA 0.121 61.087 61.300 -0.558 0.000 1.221 276 I CB 0.647 38.082 38.000 -0.942 0.000 1.385 276 I HN 0.630 nan 8.210 nan 0.000 0.472 277 D N 3.455 123.798 120.400 -0.095 0.000 2.614 277 D HA 0.258 4.901 4.640 0.005 0.000 0.264 277 D C -0.087 176.259 176.300 0.077 0.000 1.092 277 D CA -0.173 53.857 54.000 0.050 0.000 1.071 277 D CB 3.395 44.310 40.800 0.192 0.000 1.443 277 D HN 0.502 nan 8.370 nan 0.000 0.528 278 D N -0.827 119.629 120.400 0.093 0.000 3.099 278 D HA 0.053 4.696 4.640 0.005 0.000 0.291 278 D C 0.133 176.476 176.300 0.071 0.000 1.209 278 D CA 0.012 54.059 54.000 0.077 0.000 1.032 278 D CB 0.514 41.356 40.800 0.071 0.000 1.324 278 D HN 0.074 nan 8.370 nan 0.000 0.440 279 R N 0.905 121.446 120.500 0.068 0.000 2.480 279 R HA 0.050 4.393 4.340 0.005 0.000 0.303 279 R C 0.676 177.011 176.300 0.060 0.000 0.985 279 R CA 0.515 56.648 56.100 0.054 0.000 1.051 279 R CB 0.404 30.729 30.300 0.041 0.000 0.935 279 R HN 0.158 nan 8.270 nan 0.000 0.410 280 T N 3.709 118.299 114.554 0.060 0.000 2.653 280 T HA -0.325 4.028 4.350 0.005 0.000 0.268 280 T C 1.662 176.419 174.700 0.095 0.000 1.035 280 T CA 2.139 64.286 62.100 0.078 0.000 1.154 280 T CB -0.128 68.787 68.868 0.079 0.000 0.862 280 T HN 0.775 nan 8.240 nan 0.000 0.441 281 Q N 0.674 120.528 119.800 0.090 0.000 2.170 281 Q HA -0.070 4.273 4.340 0.005 0.000 0.203 281 Q C 2.212 178.212 176.000 0.000 0.000 0.976 281 Q CA 1.433 57.304 55.803 0.113 0.000 0.858 281 Q CB -0.618 28.176 28.738 0.094 0.000 0.907 281 Q HN 0.406 nan 8.270 nan 0.000 0.433 282 V N 0.831 120.721 119.914 -0.038 0.000 2.488 282 V HA -0.151 3.972 4.120 0.005 0.000 0.246 282 V C 2.346 178.358 176.094 -0.137 0.000 1.046 282 V CA 1.084 63.285 62.300 -0.165 0.000 1.053 282 V CB -0.076 31.694 31.823 -0.089 0.000 0.679 282 V HN 0.229 nan 8.190 nan 0.000 0.458 283 V N -0.091 119.850 119.914 0.045 0.000 2.343 283 V HA -0.189 3.934 4.120 0.005 0.000 0.247 283 V C 2.590 178.707 176.094 0.037 0.000 1.051 283 V CA 1.733 64.113 62.300 0.132 0.000 1.036 283 V CB -0.575 31.313 31.823 0.110 0.000 0.654 283 V HN 0.549 nan 8.190 nan 0.000 0.451 284 E N -0.501 119.671 120.200 -0.046 0.000 2.150 284 E HA -0.208 4.145 4.350 0.005 0.000 0.193 284 E C 2.096 178.522 176.600 -0.290 0.000 0.985 284 E CA 1.210 57.496 56.400 -0.190 0.000 0.814 284 E CB -0.254 29.289 29.700 -0.262 0.000 0.752 284 E HN 0.523 nan 8.360 nan 0.000 0.466 285 M N -0.576 118.856 119.600 -0.280 0.000 2.099 285 M HA -0.144 4.339 4.480 0.005 0.000 0.262 285 M C 1.783 177.918 176.300 -0.274 0.000 1.067 285 M CA 1.489 56.595 55.300 -0.323 0.000 1.124 285 M CB -0.445 31.903 32.600 -0.420 0.000 1.353 285 M HN 0.107 nan 8.290 nan 0.000 0.410 286 W N 0.794 121.959 121.300 -0.225 0.000 2.358 286 W HA -0.135 4.528 4.660 0.004 0.000 0.303 286 W C 2.528 178.907 176.519 -0.235 0.000 1.208 286 W CA 0.809 57.970 57.345 -0.306 0.000 1.274 286 W CB -0.504 28.768 29.460 -0.313 0.000 1.138 286 W HN 0.219 nan 8.180 nan 0.000 0.515 287 R N 0.670 121.206 120.500 0.059 0.000 2.096 287 R HA -0.147 4.196 4.340 0.005 0.000 0.235 287 R C 2.206 178.496 176.300 -0.017 0.000 1.127 287 R CA 1.817 57.922 56.100 0.009 0.000 0.968 287 R CB -0.562 29.736 30.300 -0.004 0.000 0.861 287 R HN 0.382 nan 8.270 nan 0.000 0.440 288 R N 1.259 121.722 120.500 -0.062 0.000 2.193 288 R HA -0.011 4.332 4.340 0.005 0.000 0.213 288 R C 1.956 178.272 176.300 0.027 0.000 1.055 288 R CA 1.128 57.202 56.100 -0.043 0.000 0.995 288 R CB -0.531 29.710 30.300 -0.098 0.000 0.893 288 R HN 0.340 nan 8.270 nan 0.000 0.459 289 I N -2.734 117.859 120.570 0.038 0.000 3.812 289 I HA 0.498 4.671 4.170 0.005 0.000 0.320 289 I C 0.889 177.111 176.117 0.175 0.000 1.276 289 I CA 0.418 61.800 61.300 0.138 0.000 1.164 289 I CB 0.844 38.931 38.000 0.146 0.000 1.009 289 I HN 0.305 nan 8.210 nan 0.000 0.431 290 G N 0.862 109.731 108.800 0.115 0.000 2.232 290 G HA2 -0.210 3.753 3.960 0.005 0.000 0.226 290 G HA3 -0.210 3.753 3.960 0.005 0.000 0.226 290 G C 0.182 175.154 174.900 0.121 0.000 0.996 290 G CA -0.017 45.174 45.100 0.151 0.000 0.626 290 G HN 0.288 nan 8.290 nan 0.000 0.509 291 V N 1.781 121.706 119.914 0.018 0.000 2.583 291 V HA 0.465 4.588 4.120 0.005 0.000 0.287 291 V C 0.750 176.785 176.094 -0.099 0.000 1.051 291 V CA -0.334 61.908 62.300 -0.097 0.000 1.010 291 V CB 1.718 33.334 31.823 -0.345 0.000 0.988 291 V HN 0.421 nan 8.190 nan 0.000 0.478 292 E N 2.955 123.070 120.200 -0.142 0.000 2.289 292 E HA 0.278 4.631 4.350 0.005 0.000 0.278 292 E C -1.148 175.309 176.600 -0.238 0.000 1.032 292 E CA -0.436 55.887 56.400 -0.128 0.000 0.854 292 E CB 0.819 30.451 29.700 -0.114 0.000 1.046 292 E HN 0.803 nan 8.360 nan 0.000 0.409 293 C N 5.194 124.444 119.300 -0.082 0.000 2.493 293 C HA 0.472 4.934 4.460 0.005 0.000 0.326 293 C C -1.121 174.007 174.990 0.230 0.000 1.200 293 C CA -0.756 58.230 59.018 -0.054 0.000 1.739 293 C CB 0.272 28.021 27.740 0.015 0.000 2.300 293 C HN 0.743 nan 8.230 nan 0.000 0.500 294 W N 2.292 123.517 121.300 -0.125 0.000 2.393 294 W HA 0.462 5.125 4.660 0.005 0.000 0.315 294 W C -0.024 176.453 176.519 -0.071 0.000 1.009 294 W CA -0.795 56.497 57.345 -0.088 0.000 1.313 294 W CB 0.515 29.914 29.460 -0.102 0.000 1.269 294 W HN 0.636 nan 8.180 nan 0.000 0.420 295 Q N 2.184 122.078 119.800 0.156 0.000 2.337 295 Q HA 0.217 4.560 4.340 0.005 0.000 0.255 295 Q C 1.066 177.113 176.000 0.078 0.000 0.997 295 Q CA -0.028 55.834 55.803 0.098 0.000 0.925 295 Q CB 1.446 30.231 28.738 0.079 0.000 1.212 295 Q HN 0.537 nan 8.270 nan 0.000 0.436 296 V N 1.310 121.273 119.914 0.081 0.000 2.970 296 V HA 0.307 4.430 4.120 0.005 0.000 0.260 296 V C 0.483 176.609 176.094 0.052 0.000 1.100 296 V CA 1.111 63.453 62.300 0.071 0.000 1.122 296 V CB -0.682 31.197 31.823 0.092 0.000 0.721 296 V HN 0.640 nan 8.190 nan 0.000 0.483 297 A N -0.873 121.976 122.820 0.049 0.000 2.557 297 A HA 0.711 5.033 4.320 0.005 0.000 0.292 297 A C -0.291 177.314 177.584 0.035 0.000 1.139 297 A CA -0.154 51.906 52.037 0.038 0.000 0.665 297 A CB 0.743 19.767 19.000 0.041 0.000 1.285 297 A HN 0.132 nan 8.150 nan 0.000 0.433 298 S N 0.458 116.175 115.700 0.028 0.000 2.430 298 S HA 0.437 4.910 4.470 0.005 0.000 0.282 298 S C 0.596 175.213 174.600 0.028 0.000 1.186 298 S CA 0.437 58.653 58.200 0.026 0.000 1.060 298 S CB 0.295 63.506 63.200 0.019 0.000 0.966 298 S HN 1.329 nan 8.310 nan 0.000 0.501 299 G N 2.555 111.375 108.800 0.034 0.000 4.873 299 G HA2 0.347 4.310 3.960 0.005 0.000 0.314 299 G HA3 0.347 4.310 3.960 0.005 0.000 0.314 299 G C -0.899 174.019 174.900 0.030 0.000 1.426 299 G CA -0.736 44.384 45.100 0.034 0.000 1.136 299 G HN 0.572 nan 8.290 nan 0.000 0.589 300 D N 1.451 121.864 120.400 0.022 0.000 2.522 300 D HA 0.489 5.132 4.640 0.005 0.000 0.218 300 D C -0.162 176.141 176.300 0.006 0.000 1.149 300 D CA -0.046 53.963 54.000 0.015 0.000 0.981 300 D CB 0.077 40.883 40.800 0.010 0.000 1.041 300 D HN 0.446 nan 8.370 nan 0.000 0.518 301 F N 0.000 119.954 119.950 0.007 0.000 2.286 301 F HA 0.000 4.530 4.527 0.005 0.000 0.279 301 F CA 0.000 58.000 58.000 0.001 0.000 1.383 301 F CB 0.000 39.001 39.000 0.002 0.000 1.145 301 F HN 0.000 nan 8.300 nan 0.000 0.574