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 3ish_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIDCAIIGGG PAGLSAGLYA TRGGVKNAVL FEKGMPGGQI TGSSEIENYP DATA SEQUENCE GVKEVVSGLD FMQPWQEQCF RFGLKHEMTA VQRVSKKDSH FVILAEDGKT DATA SEQUENCE FEAKSVIIAT GGSPKRTGIK GESEYWGKGV STCATCDGFF YKNKEVAVLG DATA SEQUENCE GGDTAVEEAI YLANICKKVY LIHRRDGFRC APITLEHAKN NDKIEFLTPY DATA SEQUENCE VVEEIKGDAS GVSSLSIKNT ATNEKRELVV PGFFIFVGYD VNNAVLKQED DATA SEQUENCE NSMLCKCDEY GSIVVDFSMK TNVQGLFAAG DIRIFAPKQV VCAASDGATA DATA SEQUENCE ALSVISYLEH H 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 0.000 176.382 176.300 0.137 0.000 1.140 1 M CA 0.000 55.362 55.300 0.104 0.000 0.988 1 M CB 0.000 32.649 32.600 0.082 0.000 1.302 2 I N 2.098 122.779 120.570 0.184 0.000 2.752 2 I HA 0.093 4.263 4.170 -0.001 0.000 0.287 2 I C -0.102 176.125 176.117 0.184 0.000 1.188 2 I CA 0.794 62.205 61.300 0.185 0.000 1.427 2 I CB 0.665 38.796 38.000 0.217 0.000 1.365 2 I HN 0.915 nan 8.210 nan 0.000 0.585 3 D N 5.499 125.995 120.400 0.159 0.000 2.162 3 D HA 0.006 4.646 4.640 -0.001 0.000 0.203 3 D C 0.371 176.783 176.300 0.187 0.000 0.967 3 D CA 0.976 55.076 54.000 0.167 0.000 0.840 3 D CB 0.104 40.984 40.800 0.134 0.000 0.972 3 D HN 0.541 nan 8.370 nan 0.000 0.482 4 C N 0.947 120.343 119.300 0.160 0.000 2.516 4 C HA 0.708 5.167 4.460 -0.001 0.000 0.338 4 C C -0.965 174.117 174.990 0.152 0.000 1.132 4 C CA -0.716 58.388 59.018 0.143 0.000 1.310 4 C CB 0.368 28.170 27.740 0.104 0.000 1.898 4 C HN 0.242 nan 8.230 nan 0.000 0.452 5 A N 6.694 129.606 122.820 0.154 0.000 2.260 5 A HA 0.711 5.030 4.320 -0.001 0.000 0.312 5 A C -0.474 177.197 177.584 0.146 0.000 1.321 5 A CA -0.278 51.896 52.037 0.228 0.000 0.928 5 A CB 0.117 19.205 19.000 0.148 0.000 1.158 5 A HN 0.849 nan 8.150 nan 0.000 0.542 6 I N 3.645 124.338 120.570 0.205 0.000 2.297 6 I HA 0.233 4.402 4.170 -0.001 0.000 0.291 6 I C -0.434 175.800 176.117 0.195 0.000 1.033 6 I CA 0.050 61.433 61.300 0.138 0.000 1.253 6 I CB 1.054 39.110 38.000 0.094 0.000 1.396 6 I HN 0.501 nan 8.210 nan 0.000 0.476 7 I N 6.708 127.337 120.570 0.099 0.000 2.310 7 I HA 0.591 4.760 4.170 -0.001 0.000 0.287 7 I C 0.494 176.658 176.117 0.077 0.000 1.073 7 I CA -0.143 61.208 61.300 0.086 0.000 1.216 7 I CB 0.678 38.650 38.000 -0.047 0.000 1.415 7 I HN 0.799 nan 8.210 nan 0.000 0.480 8 G N 3.363 112.231 108.800 0.113 0.000 2.801 8 G HA2 0.158 4.117 3.960 -0.001 0.000 0.648 8 G HA3 0.158 4.117 3.960 -0.001 0.000 0.648 8 G C -0.198 174.759 174.900 0.094 0.000 1.415 8 G CA -0.519 44.633 45.100 0.087 0.000 0.887 8 G HN 0.770 nan 8.290 nan 0.000 0.627 9 G N 0.279 109.132 108.800 0.089 0.000 4.222 9 G HA2 0.681 4.640 3.960 -0.001 0.000 0.301 9 G HA3 0.681 4.640 3.960 -0.001 0.000 0.301 9 G C 0.769 175.696 174.900 0.046 0.000 1.171 9 G CA 0.943 46.096 45.100 0.088 0.000 0.937 9 G HN 1.244 nan 8.290 nan 0.000 0.557 10 G N 0.448 109.265 108.800 0.029 0.000 2.525 10 G HA2 0.484 4.444 3.960 -0.001 0.000 0.287 10 G HA3 0.484 4.444 3.960 -0.001 0.000 0.287 10 G C -0.901 173.984 174.900 -0.026 0.000 1.350 10 G CA -0.999 44.090 45.100 -0.020 0.000 1.039 10 G HN -0.037 nan 8.290 nan 0.000 0.513 11 P HA -0.142 nan 4.420 nan 0.000 0.216 11 P C 2.027 179.432 177.300 0.175 0.000 1.150 11 P CA 2.198 65.273 63.100 -0.043 0.000 0.843 11 P CB 0.032 31.689 31.700 -0.072 0.000 0.787 12 A N -0.153 122.739 122.820 0.120 0.000 1.877 12 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 12 A C 2.534 180.187 177.584 0.115 0.000 1.186 12 A CA 2.199 54.308 52.037 0.120 0.000 0.620 12 A CB -1.837 17.212 19.000 0.082 0.000 0.822 12 A HN 0.299 nan 8.150 nan 0.000 0.443 13 G N -0.493 108.365 108.800 0.097 0.000 2.394 13 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.215 13 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.215 13 G C 1.571 176.525 174.900 0.089 0.000 1.165 13 G CA 0.868 46.018 45.100 0.083 0.000 0.784 13 G HN 0.404 nan 8.290 nan 0.000 0.535 14 L N 1.086 122.387 121.223 0.129 0.000 2.042 14 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 14 L C 3.248 180.231 176.870 0.189 0.000 1.076 14 L CA 1.465 56.402 54.840 0.162 0.000 0.749 14 L CB -0.361 41.876 42.059 0.296 0.000 0.893 14 L HN 0.193 nan 8.230 nan 0.000 0.432 15 S N -0.044 115.819 115.700 0.272 0.000 2.356 15 S HA -0.191 4.278 4.470 -0.001 0.000 0.223 15 S C 2.219 176.945 174.600 0.209 0.000 1.032 15 S CA 1.136 59.491 58.200 0.258 0.000 1.005 15 S CB -0.482 62.878 63.200 0.267 0.000 0.867 15 S HN 0.502 nan 8.310 nan 0.000 0.449 16 A N 1.797 124.693 122.820 0.127 0.000 1.908 16 A HA 0.008 4.328 4.320 -0.001 0.000 0.218 16 A C 2.367 179.993 177.584 0.069 0.000 1.181 16 A CA 1.856 53.940 52.037 0.078 0.000 0.627 16 A CB -1.548 17.477 19.000 0.043 0.000 0.818 16 A HN 0.531 nan 8.150 nan 0.000 0.445 17 G N -0.056 108.761 108.800 0.028 0.000 2.418 17 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.217 17 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.217 17 G C 1.477 176.355 174.900 -0.036 0.000 1.158 17 G CA 1.291 46.359 45.100 -0.052 0.000 0.771 17 G HN 0.689 nan 8.290 nan 0.000 0.545 18 L N -0.878 120.350 121.223 0.008 0.000 2.017 18 L HA 0.089 4.428 4.340 -0.001 0.000 0.208 18 L C 2.465 179.271 176.870 -0.107 0.000 1.073 18 L CA 1.442 56.285 54.840 0.005 0.000 0.745 18 L CB -1.072 41.002 42.059 0.026 0.000 0.894 18 L HN 0.249 nan 8.230 nan 0.000 0.432 19 Y N 0.200 120.451 120.300 -0.082 0.000 2.184 19 Y HA -0.038 4.512 4.550 -0.001 0.000 0.290 19 Y C 2.664 178.503 175.900 -0.100 0.000 1.129 19 Y CA 1.830 59.865 58.100 -0.107 0.000 1.144 19 Y CB -0.798 37.617 38.460 -0.076 0.000 0.995 19 Y HN 0.331 nan 8.280 nan 0.000 0.513 20 A N -0.759 122.101 122.820 0.067 0.000 1.873 20 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 20 A C 2.311 179.893 177.584 -0.005 0.000 1.193 20 A CA 2.602 54.653 52.037 0.023 0.000 0.629 20 A CB -1.357 17.655 19.000 0.021 0.000 0.826 20 A HN 0.400 nan 8.150 nan 0.000 0.447 21 T N -1.472 113.074 114.554 -0.014 0.000 2.770 21 T HA -0.080 4.270 4.350 -0.001 0.000 0.263 21 T C 2.075 176.747 174.700 -0.047 0.000 1.039 21 T CA 1.401 63.506 62.100 0.007 0.000 1.142 21 T CB -0.183 68.715 68.868 0.050 0.000 0.868 21 T HN 0.476 nan 8.240 nan 0.000 0.435 22 R N 0.146 120.515 120.500 -0.218 0.000 2.237 22 R HA -0.003 4.337 4.340 -0.001 0.000 0.219 22 R C 1.968 178.124 176.300 -0.241 0.000 1.080 22 R CA 0.888 56.727 56.100 -0.436 0.000 0.995 22 R CB -0.160 29.604 30.300 -0.893 0.000 0.875 22 R HN 0.359 nan 8.270 nan 0.000 0.462 23 G N -1.659 107.062 108.800 -0.131 0.000 3.284 23 G HA2 0.217 4.176 3.960 -0.001 0.000 0.236 23 G HA3 0.217 4.176 3.960 -0.001 0.000 0.236 23 G C 0.667 175.550 174.900 -0.028 0.000 1.158 23 G CA 0.280 45.342 45.100 -0.063 0.000 0.774 23 G HN 0.424 nan 8.290 nan 0.000 0.545 24 G N -0.968 107.817 108.800 -0.026 0.000 2.157 24 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.239 24 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.239 24 G C 0.233 175.147 174.900 0.024 0.000 0.982 24 G CA 0.026 45.128 45.100 0.003 0.000 0.650 24 G HN 0.679 nan 8.290 nan 0.000 0.527 25 V N 1.052 120.984 119.914 0.029 0.000 2.439 25 V HA 0.245 4.365 4.120 -0.001 0.000 0.271 25 V C 1.570 177.695 176.094 0.053 0.000 1.040 25 V CA 0.822 63.151 62.300 0.048 0.000 1.002 25 V CB 1.314 33.169 31.823 0.054 0.000 1.000 25 V HN 0.385 nan 8.190 nan 0.000 0.477 26 K N 2.890 123.325 120.400 0.057 0.000 2.305 26 K HA 0.053 4.372 4.320 -0.001 0.000 0.199 26 K C 0.857 177.496 176.600 0.065 0.000 1.047 26 K CA 0.386 56.708 56.287 0.058 0.000 0.976 26 K CB 0.157 32.689 32.500 0.053 0.000 0.765 26 K HN 0.526 nan 8.250 nan 0.000 0.474 27 N N 0.896 119.641 118.700 0.074 0.000 2.918 27 N HA 0.195 4.935 4.740 -0.001 0.000 0.270 27 N C -1.856 173.707 175.510 0.088 0.000 1.536 27 N CA -0.172 52.928 53.050 0.082 0.000 0.877 27 N CB 0.971 39.514 38.487 0.093 0.000 1.190 27 N HN 0.011 nan 8.380 nan 0.000 0.492 28 A N 1.380 124.242 122.820 0.070 0.000 2.292 28 A HA 0.670 4.990 4.320 -0.001 0.000 0.319 28 A C -0.524 177.087 177.584 0.044 0.000 1.206 28 A CA -0.483 51.593 52.037 0.064 0.000 0.835 28 A CB 0.969 19.994 19.000 0.041 0.000 1.164 28 A HN 0.195 nan 8.150 nan 0.000 0.505 29 V N 4.245 124.188 119.914 0.049 0.000 2.444 29 V HA 0.299 4.419 4.120 -0.001 0.000 0.294 29 V C -0.417 175.633 176.094 -0.073 0.000 1.022 29 V CA -0.717 61.549 62.300 -0.057 0.000 0.850 29 V CB 1.547 33.286 31.823 -0.140 0.000 0.992 29 V HN 0.823 nan 8.190 nan 0.000 0.426 30 L N 5.977 127.151 121.223 -0.082 0.000 2.265 30 L HA 0.560 4.899 4.340 -0.001 0.000 0.288 30 L C -1.063 175.738 176.870 -0.116 0.000 1.058 30 L CA 0.233 55.081 54.840 0.014 0.000 0.809 30 L CB 0.586 42.696 42.059 0.086 0.000 1.179 30 L HN 0.490 nan 8.230 nan 0.000 0.429 31 F N 4.215 124.174 119.950 0.015 0.000 2.391 31 F HA 0.397 4.923 4.527 -0.001 0.000 0.359 31 F C 0.427 176.247 175.800 0.033 0.000 1.122 31 F CA -0.443 57.542 58.000 -0.025 0.000 1.120 31 F CB 1.143 40.078 39.000 -0.109 0.000 1.142 31 F HN 0.498 nan 8.300 nan 0.000 0.483 32 E N 2.639 122.951 120.200 0.186 0.000 2.246 32 E HA 0.263 4.613 4.350 -0.001 0.000 0.266 32 E C -0.191 176.481 176.600 0.120 0.000 0.880 32 E CA -0.672 55.822 56.400 0.157 0.000 0.762 32 E CB 1.301 31.107 29.700 0.177 0.000 1.180 32 E HN 0.456 nan 8.360 nan 0.000 0.416 33 K N 2.611 123.066 120.400 0.091 0.000 2.664 33 K HA 0.139 4.459 4.320 -0.001 0.000 0.193 33 K C -0.083 176.550 176.600 0.055 0.000 1.028 33 K CA 0.768 57.094 56.287 0.065 0.000 1.005 33 K CB -0.498 32.029 32.500 0.045 0.000 0.815 33 K HN 0.738 nan 8.250 nan 0.000 0.496 34 G N 1.636 110.477 108.800 0.067 0.000 3.448 34 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.685 34 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.685 34 G C -0.421 174.503 174.900 0.040 0.000 1.151 34 G CA -0.446 44.686 45.100 0.054 0.000 1.023 34 G HN 0.245 nan 8.290 nan 0.000 0.499 35 M N 1.693 121.316 119.600 0.039 0.000 4.023 35 M HA -0.071 4.408 4.480 -0.001 0.000 0.157 35 M C -2.442 173.866 176.300 0.013 0.000 1.528 35 M CA 0.034 55.343 55.300 0.016 0.000 1.090 35 M CB -0.433 32.171 32.600 0.008 0.000 1.344 35 M HN 0.540 nan 8.290 nan 0.000 0.221 36 P HA 0.670 nan 4.420 nan 0.000 0.274 36 P C 0.767 178.049 177.300 -0.030 0.000 1.246 36 P CA 1.085 64.191 63.100 0.010 0.000 0.795 36 P CB 1.124 32.843 31.700 0.031 0.000 1.006 37 G N -1.078 107.682 108.800 -0.066 0.000 2.481 37 G HA2 0.164 4.124 3.960 -0.001 0.000 0.200 37 G HA3 0.164 4.124 3.960 -0.001 0.000 0.200 37 G C 0.545 175.372 174.900 -0.121 0.000 1.012 37 G CA 0.337 45.351 45.100 -0.144 0.000 0.676 37 G HN 0.988 nan 8.290 nan 0.000 0.488 38 G N 0.165 108.934 108.800 -0.052 0.000 2.645 38 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.246 38 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.246 38 G C 0.776 175.671 174.900 -0.009 0.000 1.322 38 G CA 1.160 46.245 45.100 -0.024 0.000 0.898 38 G HN 1.175 nan 8.290 nan 0.000 0.573 39 Q N -1.081 118.728 119.800 0.015 0.000 2.103 39 Q HA -0.256 4.084 4.340 -0.001 0.000 0.213 39 Q C 2.724 178.753 176.000 0.048 0.000 1.008 39 Q CA 2.262 58.091 55.803 0.044 0.000 0.879 39 Q CB -0.214 28.571 28.738 0.078 0.000 0.946 39 Q HN 0.678 nan 8.270 nan 0.000 0.413 40 I N 0.428 121.008 120.570 0.016 0.000 2.502 40 I HA -0.261 3.909 4.170 -0.001 0.000 0.258 40 I C 2.027 178.161 176.117 0.028 0.000 1.172 40 I CA 1.493 62.797 61.300 0.006 0.000 1.430 40 I CB -0.251 37.715 38.000 -0.055 0.000 1.086 40 I HN 0.123 nan 8.210 nan 0.000 0.440 41 T N -0.227 114.342 114.554 0.025 0.000 2.929 41 T HA -0.063 4.287 4.350 -0.001 0.000 0.271 41 T C 1.577 176.322 174.700 0.074 0.000 1.085 41 T CA 1.221 63.342 62.100 0.036 0.000 1.125 41 T CB -0.541 68.333 68.868 0.010 0.000 0.874 41 T HN 0.615 nan 8.240 nan 0.000 0.494 42 G N 0.228 109.095 108.800 0.113 0.000 2.920 42 G HA2 0.088 4.047 3.960 -0.001 0.000 0.208 42 G HA3 0.088 4.047 3.960 -0.001 0.000 0.208 42 G C 0.600 175.657 174.900 0.262 0.000 1.159 42 G CA -0.012 45.216 45.100 0.214 0.000 0.784 42 G HN 0.482 nan 8.290 nan 0.000 0.535 43 S N 0.069 115.848 115.700 0.131 0.000 2.562 43 S HA 0.341 4.810 4.470 -0.001 0.000 0.275 43 S C 1.712 176.328 174.600 0.028 0.000 1.281 43 S CA 0.211 58.440 58.200 0.049 0.000 1.045 43 S CB 1.240 64.452 63.200 0.020 0.000 0.962 43 S HN 0.304 nan 8.310 nan 0.000 0.503 44 S N 2.872 118.557 115.700 -0.023 0.000 2.558 44 S HA 0.285 4.755 4.470 -0.001 0.000 0.217 44 S C 0.049 174.645 174.600 -0.007 0.000 0.975 44 S CA -0.118 58.072 58.200 -0.016 0.000 0.912 44 S CB -0.239 62.926 63.200 -0.059 0.000 0.776 44 S HN 0.791 nan 8.310 nan 0.000 0.526 45 E N 0.201 120.406 120.200 0.007 0.000 2.522 45 E HA 0.346 4.695 4.350 -0.001 0.000 0.315 45 E C -1.882 174.756 176.600 0.063 0.000 0.917 45 E CA -0.196 56.230 56.400 0.044 0.000 0.796 45 E CB 1.810 31.535 29.700 0.043 0.000 1.323 45 E HN 0.366 nan 8.360 nan 0.000 0.397 46 I N 2.486 123.056 120.570 0.001 0.000 2.441 46 I HA 0.272 4.442 4.170 -0.001 0.000 0.295 46 I C 0.495 176.603 176.117 -0.015 0.000 0.994 46 I CA -0.045 61.208 61.300 -0.080 0.000 1.144 46 I CB 0.819 38.598 38.000 -0.368 0.000 1.314 46 I HN 0.703 nan 8.210 nan 0.000 0.445 47 E N 4.036 124.245 120.200 0.015 0.000 2.702 47 E HA 0.054 4.404 4.350 -0.001 0.000 0.225 47 E C -0.458 176.157 176.600 0.025 0.000 0.942 47 E CA -0.209 56.220 56.400 0.048 0.000 1.210 47 E CB 0.037 29.793 29.700 0.094 0.000 1.143 47 E HN 0.685 nan 8.360 nan 0.000 0.544 48 N N 0.703 119.404 118.700 0.002 0.000 2.279 48 N HA -0.010 4.730 4.740 -0.001 0.000 0.226 48 N C -0.962 174.590 175.510 0.070 0.000 1.126 48 N CA -0.451 52.601 53.050 0.004 0.000 0.846 48 N CB -0.434 38.034 38.487 -0.031 0.000 1.050 48 N HN 0.163 nan 8.380 nan 0.000 0.502 49 Y N 2.363 122.655 120.300 -0.014 0.000 2.452 49 Y HA 0.407 4.957 4.550 -0.000 0.000 0.348 49 Y C -2.309 173.665 175.900 0.123 0.000 0.985 49 Y CA -2.528 55.623 58.100 0.087 0.000 1.214 49 Y CB 0.701 39.270 38.460 0.182 0.000 1.136 49 Y HN 0.026 nan 8.280 nan 0.000 0.523 50 P HA 0.182 nan 4.420 nan 0.000 0.264 50 P C 0.544 177.740 177.300 -0.172 0.000 1.193 50 P CA 1.471 64.445 63.100 -0.209 0.000 0.763 50 P CB 0.748 32.309 31.700 -0.231 0.000 0.810 51 G N 1.461 110.248 108.800 -0.022 0.000 2.194 51 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.236 51 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.236 51 G C -0.065 174.911 174.900 0.127 0.000 0.987 51 G CA -0.206 44.911 45.100 0.028 0.000 0.635 51 G HN 0.531 nan 8.290 nan 0.000 0.520 52 V N 2.060 122.118 119.914 0.240 0.000 2.293 52 V HA 0.431 4.551 4.120 -0.001 0.000 0.275 52 V C 1.247 177.479 176.094 0.229 0.000 1.021 52 V CA 0.409 62.897 62.300 0.313 0.000 0.815 52 V CB 1.213 33.397 31.823 0.601 0.000 1.025 52 V HN 0.537 nan 8.190 nan 0.000 0.448 53 K N 3.397 123.888 120.400 0.152 0.000 2.361 53 K HA 0.174 4.494 4.320 -0.001 0.000 0.196 53 K C 0.700 177.367 176.600 0.112 0.000 1.039 53 K CA 0.369 56.722 56.287 0.110 0.000 1.001 53 K CB 0.635 33.180 32.500 0.074 0.000 0.795 53 K HN 0.617 nan 8.250 nan 0.000 0.495 54 E N 1.592 121.871 120.200 0.132 0.000 2.259 54 E HA 0.121 4.471 4.350 -0.001 0.000 0.281 54 E C -1.042 175.644 176.600 0.142 0.000 1.027 54 E CA -0.630 55.842 56.400 0.120 0.000 0.838 54 E CB 1.294 31.060 29.700 0.109 0.000 1.066 54 E HN 0.026 nan 8.360 nan 0.000 0.401 55 V N 4.738 124.723 119.914 0.118 0.000 2.498 55 V HA 0.363 4.483 4.120 -0.001 0.000 0.279 55 V C 0.135 176.295 176.094 0.109 0.000 1.048 55 V CA -0.249 62.122 62.300 0.119 0.000 0.967 55 V CB 1.228 33.120 31.823 0.115 0.000 0.988 55 V HN 0.486 nan 8.190 nan 0.000 0.473 56 V N 3.232 123.215 119.914 0.116 0.000 3.225 56 V HA 0.445 4.565 4.120 -0.001 0.000 0.293 56 V C -0.004 176.152 176.094 0.104 0.000 1.405 56 V CA -0.360 62.011 62.300 0.118 0.000 1.038 56 V CB 3.153 35.076 31.823 0.166 0.000 1.123 56 V HN 1.051 nan 8.190 nan 0.000 0.447 57 S N 2.120 117.874 115.700 0.090 0.000 2.589 57 S HA 0.308 4.778 4.470 -0.001 0.000 0.265 57 S C 1.385 176.051 174.600 0.110 0.000 1.342 57 S CA 0.330 58.575 58.200 0.076 0.000 1.005 57 S CB 1.216 64.451 63.200 0.058 0.000 0.909 57 S HN 1.527 nan 8.310 nan 0.000 0.555 58 G N 0.506 109.351 108.800 0.075 0.000 2.418 58 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.217 58 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.217 58 G C 1.207 176.178 174.900 0.119 0.000 1.158 58 G CA 0.515 45.666 45.100 0.086 0.000 0.771 58 G HN 0.540 nan 8.290 nan 0.000 0.545 59 L N 1.459 122.729 121.223 0.078 0.000 1.990 59 L HA -0.095 4.244 4.340 -0.001 0.000 0.213 59 L C 2.350 179.260 176.870 0.068 0.000 1.072 59 L CA 1.931 56.803 54.840 0.055 0.000 0.755 59 L CB -0.915 41.170 42.059 0.043 0.000 0.889 59 L HN 0.210 nan 8.230 nan 0.000 0.432 60 D N -1.690 118.766 120.400 0.094 0.000 2.183 60 D HA -0.203 4.436 4.640 -0.001 0.000 0.203 60 D C 2.084 178.463 176.300 0.133 0.000 0.969 60 D CA 0.758 54.816 54.000 0.096 0.000 0.842 60 D CB -0.231 40.626 40.800 0.094 0.000 0.957 60 D HN 0.308 nan 8.370 nan 0.000 0.484 61 F N 1.123 121.090 119.950 0.029 0.000 2.171 61 F HA -0.172 4.355 4.527 -0.001 0.000 0.300 61 F C 1.981 177.822 175.800 0.069 0.000 1.090 61 F CA 1.150 59.183 58.000 0.055 0.000 1.293 61 F CB 0.009 39.014 39.000 0.008 0.000 1.013 61 F HN -0.192 nan 8.300 nan 0.000 0.486 62 M N 0.334 119.884 119.600 -0.084 0.000 2.506 62 M HA -0.030 4.449 4.480 -0.001 0.000 0.260 62 M C 2.086 178.346 176.300 -0.066 0.000 1.104 62 M CA 0.986 56.091 55.300 -0.326 0.000 1.112 62 M CB -1.055 31.382 32.600 -0.272 0.000 1.401 62 M HN 0.410 nan 8.290 nan 0.000 0.473 63 Q N 2.135 121.939 119.800 0.006 0.000 2.030 63 Q HA -0.087 4.253 4.340 -0.001 0.000 0.204 63 Q C -1.070 174.975 176.000 0.074 0.000 0.986 63 Q CA 2.110 57.933 55.803 0.033 0.000 0.843 63 Q CB -2.247 26.504 28.738 0.021 0.000 0.904 63 Q HN 0.250 nan 8.270 nan 0.000 0.420 64 P HA -0.144 nan 4.420 nan 0.000 0.223 64 P C 0.232 177.603 177.300 0.117 0.000 1.144 64 P CA 1.208 64.346 63.100 0.063 0.000 0.783 64 P CB -0.366 31.330 31.700 -0.006 0.000 0.771 65 W N 0.407 121.639 121.300 -0.114 0.000 2.519 65 W HA -0.014 4.646 4.660 0.000 0.000 0.266 65 W C 2.434 178.972 176.519 0.032 0.000 1.253 65 W CA 0.556 57.863 57.345 -0.062 0.000 1.274 65 W CB -1.080 28.329 29.460 -0.084 0.000 1.114 65 W HN 0.013 nan 8.180 nan 0.000 0.596 66 Q N 0.175 120.129 119.800 0.258 0.000 2.049 66 Q HA -0.167 4.172 4.340 -0.001 0.000 0.198 66 Q C 2.056 178.185 176.000 0.215 0.000 0.971 66 Q CA 1.352 57.294 55.803 0.231 0.000 0.833 66 Q CB -0.957 27.805 28.738 0.039 0.000 0.896 66 Q HN 0.374 nan 8.270 nan 0.000 0.434 67 E N 1.109 121.363 120.200 0.090 0.000 2.051 67 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 67 E C 1.942 178.561 176.600 0.032 0.000 0.991 67 E CA 1.194 57.615 56.400 0.036 0.000 0.799 67 E CB 0.115 29.806 29.700 -0.015 0.000 0.748 67 E HN 0.416 nan 8.360 nan 0.000 0.449 68 Q N -0.206 119.611 119.800 0.029 0.000 2.046 68 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 68 Q C 2.304 178.333 176.000 0.049 0.000 0.975 68 Q CA 1.737 57.533 55.803 -0.011 0.000 0.836 68 Q CB -0.101 28.604 28.738 -0.054 0.000 0.896 68 Q HN 0.365 nan 8.270 nan 0.000 0.428 69 C N -0.046 119.318 119.300 0.106 0.000 2.456 69 C HA 0.020 4.479 4.460 -0.001 0.000 0.279 69 C C 1.749 176.680 174.990 -0.098 0.000 1.427 69 C CA 0.035 59.084 59.018 0.051 0.000 1.778 69 C CB -1.012 26.760 27.740 0.053 0.000 1.842 69 C HN 0.457 nan 8.230 nan 0.000 0.531 70 F N 0.186 120.132 119.950 -0.006 0.000 2.727 70 F HA 0.201 4.728 4.527 -0.001 0.000 0.302 70 F C 2.193 177.908 175.800 -0.143 0.000 1.097 70 F CA 0.101 58.076 58.000 -0.041 0.000 1.330 70 F CB -0.433 38.532 39.000 -0.058 0.000 1.084 70 F HN 0.043 nan 8.300 nan 0.000 0.578 71 R N -0.135 120.249 120.500 -0.194 0.000 2.328 71 R HA -0.061 4.279 4.340 -0.001 0.000 0.207 71 R C 0.076 175.851 176.300 -0.876 0.000 1.056 71 R CA 1.110 56.849 56.100 -0.603 0.000 1.016 71 R CB -0.184 29.544 30.300 -0.954 0.000 0.872 71 R HN 0.253 nan 8.270 nan 0.000 0.471 72 F N -1.763 118.185 119.950 -0.002 0.000 2.815 72 F HA 0.373 4.900 4.527 -0.001 0.000 0.323 72 F C 0.982 176.778 175.800 -0.006 0.000 1.151 72 F CA 0.142 58.131 58.000 -0.018 0.000 1.191 72 F CB 1.696 40.665 39.000 -0.052 0.000 1.069 72 F HN 0.067 nan 8.300 nan 0.000 0.514 73 G N 0.536 109.400 108.800 0.107 0.000 2.192 73 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.193 73 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.193 73 G C -0.171 174.788 174.900 0.099 0.000 0.999 73 G CA -0.557 44.604 45.100 0.101 0.000 0.659 73 G HN 0.193 nan 8.290 nan 0.000 0.503 74 L N 1.529 122.790 121.223 0.063 0.000 2.514 74 L HA 0.593 4.933 4.340 -0.001 0.000 0.280 74 L C 0.502 177.478 176.870 0.177 0.000 1.223 74 L CA 0.368 55.191 54.840 -0.027 0.000 0.864 74 L CB 0.335 42.131 42.059 -0.438 0.000 1.118 74 L HN 0.309 nan 8.230 nan 0.000 0.494 75 K N 3.996 124.489 120.400 0.154 0.000 2.258 75 K HA 0.603 4.922 4.320 -0.001 0.000 0.236 75 K C -0.905 175.872 176.600 0.295 0.000 1.008 75 K CA -0.788 55.643 56.287 0.240 0.000 0.869 75 K CB 1.483 34.045 32.500 0.104 0.000 1.171 75 K HN 0.783 nan 8.250 nan 0.000 0.447 76 H N -0.583 118.536 119.070 0.081 0.000 2.977 76 H HA 0.440 4.995 4.556 -0.001 0.000 0.350 76 H C -1.388 173.818 175.328 -0.202 0.000 1.238 76 H CA -0.815 55.208 56.048 -0.043 0.000 1.124 76 H CB 2.023 31.886 29.762 0.167 0.000 1.866 76 H HN 0.491 nan 8.280 nan 0.000 0.550 77 E N 2.282 122.056 120.200 -0.709 0.000 2.283 77 E HA 0.184 4.534 4.350 -0.001 0.000 0.258 77 E C -0.409 175.920 176.600 -0.452 0.000 0.893 77 E CA -0.677 55.315 56.400 -0.681 0.000 0.798 77 E CB 2.025 31.168 29.700 -0.929 0.000 1.242 77 E HN 0.542 nan 8.360 nan 0.000 0.414 78 M N 2.471 121.831 119.600 -0.401 0.000 2.618 78 M HA 0.135 4.615 4.480 -0.001 0.000 0.322 78 M C 0.108 176.396 176.300 -0.019 0.000 1.471 78 M CA 0.581 55.811 55.300 -0.117 0.000 1.450 78 M CB -0.067 32.493 32.600 -0.065 0.000 1.444 78 M HN 0.274 nan 8.290 nan 0.000 0.471 79 T N 1.553 116.134 114.554 0.044 0.000 2.977 79 T HA 0.536 4.886 4.350 -0.001 0.000 0.345 79 T C -1.603 173.167 174.700 0.116 0.000 1.562 79 T CA -0.656 61.502 62.100 0.097 0.000 1.090 79 T CB 1.227 70.186 68.868 0.151 0.000 1.383 79 T HN 0.591 nan 8.240 nan 0.000 0.484 80 A N 3.636 126.510 122.820 0.089 0.000 2.309 80 A HA 0.654 4.973 4.320 -0.001 0.000 0.290 80 A C 0.262 177.881 177.584 0.058 0.000 1.206 80 A CA -0.381 51.697 52.037 0.067 0.000 0.850 80 A CB 0.191 19.219 19.000 0.046 0.000 1.118 80 A HN 0.821 nan 8.150 nan 0.000 0.523 81 V N 3.226 123.157 119.914 0.028 0.000 2.614 81 V HA 0.039 4.158 4.120 -0.001 0.000 0.291 81 V C 1.413 177.498 176.094 -0.016 0.000 1.049 81 V CA 0.337 62.617 62.300 -0.033 0.000 1.038 81 V CB 1.243 32.981 31.823 -0.142 0.000 0.980 81 V HN 1.137 nan 8.190 nan 0.000 0.481 82 Q N 3.968 123.764 119.800 -0.007 0.000 2.390 82 Q HA 0.215 4.555 4.340 -0.001 0.000 0.216 82 Q C 0.883 176.876 176.000 -0.012 0.000 0.916 82 Q CA 0.352 56.155 55.803 -0.001 0.000 0.911 82 Q CB 0.644 29.392 28.738 0.015 0.000 1.035 82 Q HN 0.711 nan 8.270 nan 0.000 0.541 83 R N -0.183 120.305 120.500 -0.020 0.000 2.604 83 R HA 0.458 4.798 4.340 -0.001 0.000 0.270 83 R C -2.001 174.280 176.300 -0.032 0.000 1.052 83 R CA -0.454 55.635 56.100 -0.020 0.000 0.902 83 R CB 2.236 32.533 30.300 -0.004 0.000 1.233 83 R HN -0.006 nan 8.270 nan 0.000 0.455 84 V N 2.867 122.765 119.914 -0.026 0.000 2.495 84 V HA 0.570 4.690 4.120 -0.001 0.000 0.298 84 V C -0.557 175.566 176.094 0.048 0.000 1.031 84 V CA -0.502 61.796 62.300 -0.003 0.000 0.871 84 V CB 1.749 33.549 31.823 -0.039 0.000 0.988 84 V HN 0.934 nan 8.190 nan 0.000 0.432 85 S N 3.243 118.993 115.700 0.084 0.000 2.595 85 S HA 0.622 5.092 4.470 -0.001 0.000 0.281 85 S C -0.888 173.730 174.600 0.032 0.000 1.117 85 S CA -1.063 57.170 58.200 0.056 0.000 0.873 85 S CB 2.073 65.271 63.200 -0.003 0.000 1.108 85 S HN 0.603 nan 8.310 nan 0.000 0.477 86 K N 1.114 121.460 120.400 -0.090 0.000 2.258 86 K HA 0.300 4.620 4.320 -0.001 0.000 0.284 86 K C -0.913 175.486 176.600 -0.335 0.000 1.051 86 K CA -0.229 55.836 56.287 -0.370 0.000 0.923 86 K CB 0.555 32.861 32.500 -0.324 0.000 1.046 86 K HN 0.586 nan 8.250 nan 0.000 0.474 87 K N 4.368 124.478 120.400 -0.484 0.000 2.541 87 K HA 0.070 4.389 4.320 -0.001 0.000 0.250 87 K C -0.781 175.568 176.600 -0.418 0.000 0.950 87 K CA -0.263 55.780 56.287 -0.407 0.000 0.805 87 K CB 1.071 33.320 32.500 -0.420 0.000 1.166 87 K HN 0.928 nan 8.250 nan 0.000 0.430 88 D N 1.813 122.101 120.400 -0.187 0.000 3.639 88 D HA -0.242 4.398 4.640 -0.001 0.000 0.162 88 D C -0.698 175.549 176.300 -0.088 0.000 1.054 88 D CA 2.123 56.092 54.000 -0.052 0.000 1.085 88 D CB -1.071 39.798 40.800 0.115 0.000 0.547 88 D HN 0.416 nan 8.370 nan 0.000 0.595 89 S N 0.163 115.879 115.700 0.026 0.000 2.506 89 S HA 0.285 4.755 4.470 -0.001 0.000 0.245 89 S C -0.032 174.591 174.600 0.039 0.000 1.088 89 S CA 0.063 58.264 58.200 0.002 0.000 1.099 89 S CB -0.317 62.938 63.200 0.092 0.000 0.805 89 S HN 0.651 nan 8.310 nan 0.000 0.461 90 H N -0.987 117.956 119.070 -0.212 0.000 3.220 90 H HA 0.680 5.236 4.556 -0.001 0.000 0.299 90 H C -1.696 173.353 175.328 -0.465 0.000 1.604 90 H CA -1.239 54.708 56.048 -0.169 0.000 1.260 90 H CB 0.348 30.136 29.762 0.042 0.000 1.846 90 H HN 0.098 nan 8.280 nan 0.000 0.632 91 F N -0.157 119.797 119.950 0.007 0.000 2.551 91 F HA 0.470 4.996 4.527 -0.001 0.000 0.316 91 F C -0.373 175.427 175.800 0.000 0.000 1.089 91 F CA -0.985 56.984 58.000 -0.051 0.000 0.915 91 F CB 2.537 41.533 39.000 -0.006 0.000 1.186 91 F HN 0.218 nan 8.300 nan 0.000 0.456 92 V N 4.266 124.248 119.914 0.113 0.000 2.398 92 V HA 0.447 4.566 4.120 -0.001 0.000 0.286 92 V C -0.271 175.884 176.094 0.102 0.000 1.026 92 V CA -0.756 61.612 62.300 0.114 0.000 0.868 92 V CB 1.648 33.495 31.823 0.041 0.000 0.982 92 V HN 0.627 nan 8.190 nan 0.000 0.443 93 I N 4.824 125.460 120.570 0.109 0.000 2.330 93 I HA 0.641 4.810 4.170 -0.001 0.000 0.289 93 I C -0.880 175.307 176.117 0.118 0.000 1.001 93 I CA -0.552 60.750 61.300 0.003 0.000 1.193 93 I CB 1.324 39.154 38.000 -0.283 0.000 1.345 93 I HN 0.536 nan 8.210 nan 0.000 0.461 94 L N 7.842 129.101 121.223 0.060 0.000 2.255 94 L HA 0.746 5.086 4.340 -0.001 0.000 0.289 94 L C 0.373 177.299 176.870 0.093 0.000 1.046 94 L CA -0.000 54.896 54.840 0.094 0.000 0.816 94 L CB 0.818 42.906 42.059 0.048 0.000 1.197 94 L HN 0.831 nan 8.230 nan 0.000 0.427 95 A N 3.613 126.551 122.820 0.197 0.000 2.386 95 A HA 0.274 4.594 4.320 -0.001 0.000 0.248 95 A C 1.074 178.724 177.584 0.111 0.000 1.082 95 A CA -0.187 51.961 52.037 0.185 0.000 0.789 95 A CB 0.352 19.560 19.000 0.346 0.000 1.025 95 A HN 0.832 nan 8.150 nan 0.000 0.490 96 E N 0.469 120.719 120.200 0.083 0.000 2.160 96 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 96 E C 0.634 177.266 176.600 0.053 0.000 0.991 96 E CA 2.124 58.556 56.400 0.054 0.000 0.810 96 E CB -0.186 29.541 29.700 0.046 0.000 0.742 96 E HN 0.810 nan 8.360 nan 0.000 0.466 97 D N -2.414 118.027 120.400 0.068 0.000 2.395 97 D HA 0.266 4.905 4.640 -0.001 0.000 0.226 97 D C 1.092 177.423 176.300 0.051 0.000 1.146 97 D CA 0.473 54.505 54.000 0.054 0.000 0.830 97 D CB 0.290 41.127 40.800 0.061 0.000 0.958 97 D HN 0.189 nan 8.370 nan 0.000 0.501 98 G N 0.282 109.115 108.800 0.055 0.000 2.234 98 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.260 98 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.260 98 G C 0.334 175.249 174.900 0.026 0.000 0.987 98 G CA 0.094 45.217 45.100 0.038 0.000 0.625 98 G HN 0.438 nan 8.290 nan 0.000 0.532 99 K N 0.554 120.976 120.400 0.037 0.000 2.380 99 K HA 0.496 4.816 4.320 -0.001 0.000 0.267 99 K C 0.086 176.660 176.600 -0.043 0.000 0.990 99 K CA 0.686 56.941 56.287 -0.054 0.000 0.946 99 K CB 0.756 33.205 32.500 -0.086 0.000 0.937 99 K HN 0.084 nan 8.250 nan 0.000 0.491 100 T N 1.941 116.338 114.554 -0.263 0.000 2.876 100 T HA 0.630 4.980 4.350 -0.001 0.000 0.289 100 T C -1.566 172.894 174.700 -0.400 0.000 1.014 100 T CA -0.707 61.321 62.100 -0.119 0.000 0.986 100 T CB 0.325 69.166 68.868 -0.044 0.000 1.021 100 T HN 0.295 nan 8.240 nan 0.000 0.458 101 F N 2.311 122.314 119.950 0.088 0.000 2.576 101 F HA 0.547 5.074 4.527 -0.001 0.000 0.313 101 F C 0.321 176.201 175.800 0.134 0.000 1.078 101 F CA -1.237 56.845 58.000 0.137 0.000 0.921 101 F CB 1.595 40.736 39.000 0.236 0.000 1.232 101 F HN 0.487 nan 8.300 nan 0.000 0.459 102 E N 1.250 121.657 120.200 0.344 0.000 2.235 102 E HA 0.909 5.258 4.350 -0.001 0.000 0.265 102 E C -1.513 175.288 176.600 0.335 0.000 0.940 102 E CA -1.395 55.212 56.400 0.344 0.000 0.819 102 E CB 2.650 32.586 29.700 0.392 0.000 1.206 102 E HN 0.703 nan 8.360 nan 0.000 0.409 103 A N 1.372 124.416 122.820 0.374 0.000 2.549 103 A HA 0.347 4.667 4.320 -0.001 0.000 0.297 103 A C 0.056 177.894 177.584 0.424 0.000 1.061 103 A CA -0.751 51.488 52.037 0.337 0.000 0.690 103 A CB 1.788 20.953 19.000 0.274 0.000 1.287 103 A HN 0.630 nan 8.150 nan 0.000 0.402 104 K N 0.324 120.936 120.400 0.353 0.000 2.057 104 K HA 0.006 4.325 4.320 -0.001 0.000 0.206 104 K C 0.677 177.596 176.600 0.532 0.000 1.050 104 K CA 1.814 58.346 56.287 0.410 0.000 0.935 104 K CB -0.025 32.671 32.500 0.326 0.000 0.715 104 K HN 0.843 nan 8.250 nan 0.000 0.439 105 S N -0.886 115.036 115.700 0.370 0.000 2.595 105 S HA 0.610 5.080 4.470 -0.001 0.000 0.281 105 S C -0.761 173.794 174.600 -0.075 0.000 1.117 105 S CA -1.141 57.166 58.200 0.179 0.000 0.873 105 S CB 2.386 65.752 63.200 0.276 0.000 1.108 105 S HN -0.166 nan 8.310 nan 0.000 0.477 106 V N 1.684 121.348 119.914 -0.418 0.000 2.656 106 V HA 0.533 4.652 4.120 -0.001 0.000 0.307 106 V C -0.826 175.193 176.094 -0.125 0.000 1.051 106 V CA -0.710 61.384 62.300 -0.342 0.000 0.893 106 V CB 1.607 33.049 31.823 -0.636 0.000 0.999 106 V HN 0.920 nan 8.190 nan 0.000 0.426 107 I N 5.095 125.649 120.570 -0.026 0.000 2.330 107 I HA 0.380 4.550 4.170 -0.001 0.000 0.289 107 I C -0.391 175.717 176.117 -0.015 0.000 1.001 107 I CA -0.495 60.821 61.300 0.028 0.000 1.193 107 I CB 1.387 39.416 38.000 0.049 0.000 1.345 107 I HN 0.372 nan 8.210 nan 0.000 0.461 108 I N 6.103 126.654 120.570 -0.032 0.000 2.421 108 I HA 0.206 4.375 4.170 -0.001 0.000 0.291 108 I C 0.873 176.995 176.117 0.009 0.000 1.089 108 I CA 0.289 61.573 61.300 -0.027 0.000 1.354 108 I CB 0.433 38.406 38.000 -0.045 0.000 1.413 108 I HN 0.662 nan 8.210 nan 0.000 0.513 109 A N 4.107 126.940 122.820 0.023 0.000 2.959 109 A HA 0.325 4.645 4.320 -0.001 0.000 0.280 109 A C 0.956 178.566 177.584 0.044 0.000 0.953 109 A CA -0.267 51.794 52.037 0.040 0.000 1.047 109 A CB 0.203 19.234 19.000 0.052 0.000 1.147 109 A HN 0.637 nan 8.150 nan 0.000 0.489 110 T N -0.309 114.267 114.554 0.036 0.000 3.044 110 T HA 0.411 4.760 4.350 -0.001 0.000 0.250 110 T C 1.347 176.074 174.700 0.045 0.000 1.081 110 T CA 1.529 63.650 62.100 0.034 0.000 1.040 110 T CB -0.218 68.660 68.868 0.016 0.000 0.962 110 T HN 1.716 nan 8.240 nan 0.000 0.506 111 G N 0.242 109.081 108.800 0.065 0.000 2.575 111 G HA2 0.131 4.091 3.960 -0.001 0.000 0.267 111 G HA3 0.131 4.091 3.960 -0.001 0.000 0.267 111 G C 0.206 175.185 174.900 0.131 0.000 1.264 111 G CA -0.315 44.847 45.100 0.104 0.000 0.935 111 G HN 0.943 nan 8.290 nan 0.000 0.568 112 G N -2.308 106.583 108.800 0.150 0.000 2.650 112 G HA2 0.981 4.940 3.960 -0.001 0.000 0.310 112 G HA3 0.981 4.940 3.960 -0.001 0.000 0.310 112 G C -0.474 174.278 174.900 -0.247 0.000 1.270 112 G CA 0.908 45.988 45.100 -0.033 0.000 0.810 112 G HN 2.566 nan 8.290 nan 0.000 0.493 113 S N -0.849 114.385 115.700 -0.777 0.000 2.552 113 S HA 0.734 5.204 4.470 -0.001 0.000 0.272 113 S C -3.498 170.660 174.600 -0.738 0.000 1.150 113 S CA -1.011 56.864 58.200 -0.543 0.000 0.849 113 S CB 1.998 65.068 63.200 -0.217 0.000 1.113 113 S HN 0.475 nan 8.310 nan 0.000 0.458 114 P HA 0.311 nan 4.420 nan 0.000 0.271 114 P C -0.862 176.410 177.300 -0.047 0.000 1.216 114 P CA -0.303 62.803 63.100 0.010 0.000 0.776 114 P CB 0.276 32.102 31.700 0.209 0.000 0.881 115 K N 2.963 123.360 120.400 -0.006 0.000 2.298 115 K HA 0.253 4.572 4.320 -0.001 0.000 0.280 115 K C 0.634 177.226 176.600 -0.014 0.000 1.032 115 K CA -0.105 56.167 56.287 -0.025 0.000 0.958 115 K CB 0.689 33.191 32.500 0.003 0.000 0.978 115 K HN 0.382 nan 8.250 nan 0.000 0.472 116 R N -0.277 120.191 120.500 -0.054 0.000 2.705 116 R HA 0.215 4.554 4.340 -0.001 0.000 0.246 116 R C 1.176 177.456 176.300 -0.035 0.000 1.142 116 R CA -0.311 55.751 56.100 -0.064 0.000 1.114 116 R CB 1.157 31.363 30.300 -0.155 0.000 1.256 116 R HN 0.800 nan 8.270 nan 0.000 0.536 117 T N -3.586 110.954 114.554 -0.023 0.000 2.955 117 T HA 0.176 4.525 4.350 -0.001 0.000 0.251 117 T C 1.256 175.962 174.700 0.010 0.000 1.002 117 T CA 0.427 62.535 62.100 0.012 0.000 0.970 117 T CB 0.597 69.496 68.868 0.051 0.000 1.091 117 T HN 0.794 nan 8.240 nan 0.000 0.495 118 G N 2.001 110.796 108.800 -0.009 0.000 2.168 118 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.257 118 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.257 118 G C 0.079 174.993 174.900 0.023 0.000 0.997 118 G CA 0.271 45.366 45.100 -0.008 0.000 0.708 118 G HN 0.725 nan 8.290 nan 0.000 0.520 119 I N 0.544 121.149 120.570 0.057 0.000 2.710 119 I HA 0.080 4.249 4.170 -0.001 0.000 0.286 119 I C 1.259 177.423 176.117 0.079 0.000 1.181 119 I CA 0.115 61.465 61.300 0.083 0.000 1.430 119 I CB 0.651 38.741 38.000 0.149 0.000 1.367 119 I HN 0.147 nan 8.210 nan 0.000 0.577 120 K N 5.084 125.523 120.400 0.064 0.000 2.472 120 K HA 0.097 4.416 4.320 -0.001 0.000 0.280 120 K C 1.001 177.665 176.600 0.106 0.000 1.028 120 K CA 0.947 57.272 56.287 0.064 0.000 1.045 120 K CB 0.167 32.694 32.500 0.045 0.000 0.902 120 K HN 0.934 nan 8.250 nan 0.000 0.478 121 G N 3.142 112.014 108.800 0.120 0.000 2.176 121 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.253 121 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.253 121 G C 0.694 175.750 174.900 0.259 0.000 0.979 121 G CA 0.539 45.771 45.100 0.220 0.000 0.641 121 G HN 0.823 nan 8.290 nan 0.000 0.530 122 E N 0.474 120.790 120.200 0.193 0.000 2.106 122 E HA -0.019 4.331 4.350 -0.001 0.000 0.192 122 E C 2.459 179.187 176.600 0.214 0.000 0.984 122 E CA 1.460 57.996 56.400 0.227 0.000 0.806 122 E CB -0.171 29.622 29.700 0.155 0.000 0.750 122 E HN 0.472 nan 8.360 nan 0.000 0.458 123 S N 0.564 116.311 115.700 0.078 0.000 2.357 123 S HA -0.171 4.299 4.470 -0.001 0.000 0.221 123 S C 1.823 176.450 174.600 0.044 0.000 1.031 123 S CA 1.190 59.410 58.200 0.033 0.000 0.982 123 S CB -0.232 62.938 63.200 -0.049 0.000 0.853 123 S HN 0.367 nan 8.310 nan 0.000 0.458 124 E N -0.189 119.972 120.200 -0.065 0.000 2.118 124 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 124 E C 0.627 176.953 176.600 -0.456 0.000 0.992 124 E CA 1.164 57.380 56.400 -0.307 0.000 0.804 124 E CB -0.050 29.357 29.700 -0.489 0.000 0.741 124 E HN 0.600 nan 8.360 nan 0.000 0.458 125 Y N -0.968 119.406 120.300 0.123 0.000 2.555 125 Y HA 0.091 4.639 4.550 -0.003 0.000 0.259 125 Y C 1.240 177.209 175.900 0.115 0.000 1.179 125 Y CA -0.642 57.514 58.100 0.094 0.000 1.230 125 Y CB -0.374 38.130 38.460 0.073 0.000 1.146 125 Y HN 0.249 nan 8.280 nan 0.000 0.526 126 W N 0.959 122.282 121.300 0.039 0.000 2.277 126 W HA -0.212 4.446 4.660 -0.003 0.000 0.330 126 W C 1.627 178.154 176.519 0.012 0.000 1.263 126 W CA 1.925 59.278 57.345 0.014 0.000 1.211 126 W CB -0.600 28.851 29.460 -0.015 0.000 1.167 126 W HN 0.197 nan 8.180 nan 0.000 0.459 127 G N 0.634 109.308 108.800 -0.210 0.000 3.379 127 G HA2 0.049 4.009 3.960 -0.001 0.000 0.253 127 G HA3 0.049 4.009 3.960 -0.001 0.000 0.253 127 G C 0.411 175.193 174.900 -0.198 0.000 1.262 127 G CA -0.291 44.566 45.100 -0.406 0.000 0.959 127 G HN 0.242 nan 8.290 nan 0.000 0.524 128 K N 0.190 120.543 120.400 -0.078 0.000 3.084 128 K HA 0.417 4.737 4.320 -0.001 0.000 0.210 128 K C 0.991 177.620 176.600 0.048 0.000 1.137 128 K CA 0.042 56.337 56.287 0.013 0.000 1.010 128 K CB 1.127 33.700 32.500 0.122 0.000 0.806 128 K HN 0.191 nan 8.250 nan 0.000 0.460 129 G N -0.053 108.734 108.800 -0.021 0.000 2.367 129 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.181 129 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.181 129 G C -0.149 174.662 174.900 -0.148 0.000 1.000 129 G CA -0.582 44.511 45.100 -0.012 0.000 0.693 129 G HN 0.106 nan 8.290 nan 0.000 0.480 130 V N 1.550 121.354 119.914 -0.183 0.000 2.398 130 V HA 0.844 4.964 4.120 -0.001 0.000 0.286 130 V C 0.307 176.023 176.094 -0.629 0.000 1.026 130 V CA 0.231 62.369 62.300 -0.271 0.000 0.868 130 V CB 1.334 33.193 31.823 0.061 0.000 0.982 130 V HN 0.865 nan 8.190 nan 0.000 0.443 131 S N 3.015 118.292 115.700 -0.705 0.000 2.656 131 S HA 0.585 5.055 4.470 -0.001 0.000 0.273 131 S C -0.070 174.295 174.600 -0.392 0.000 1.168 131 S CA 0.150 57.949 58.200 -0.668 0.000 0.817 131 S CB 2.456 65.307 63.200 -0.581 0.000 1.146 131 S HN 0.611 nan 8.310 nan 0.000 0.475 132 T N 0.513 115.026 114.554 -0.070 0.000 3.130 132 T HA 0.333 4.683 4.350 -0.001 0.000 0.288 132 T C -0.685 174.292 174.700 0.461 0.000 0.936 132 T CA 0.144 62.340 62.100 0.160 0.000 0.897 132 T CB -0.075 68.972 68.868 0.298 0.000 1.178 132 T HN 0.714 nan 8.240 nan 0.000 0.543 133 C N 1.694 121.263 119.300 0.448 0.000 2.505 133 C HA 0.804 5.264 4.460 -0.001 0.000 0.342 133 C C 1.540 176.832 174.990 0.504 0.000 1.121 133 C CA -0.392 58.883 59.018 0.428 0.000 1.306 133 C CB 0.148 28.027 27.740 0.231 0.000 1.897 133 C HN 0.469 nan 8.230 nan 0.000 0.446 134 A N 3.714 126.762 122.820 0.379 0.000 1.975 134 A HA 0.068 4.388 4.320 -0.001 0.000 0.215 134 A C 2.009 179.710 177.584 0.196 0.000 1.170 134 A CA 2.035 54.210 52.037 0.230 0.000 0.656 134 A CB -0.608 18.405 19.000 0.022 0.000 0.821 134 A HN 0.841 nan 8.150 nan 0.000 0.449 135 T N -0.405 114.127 114.554 -0.038 0.000 2.708 135 T HA -0.189 4.160 4.350 -0.001 0.000 0.266 135 T C 1.950 176.702 174.700 0.088 0.000 1.037 135 T CA 1.779 63.861 62.100 -0.031 0.000 1.146 135 T CB -0.615 68.176 68.868 -0.130 0.000 0.865 135 T HN 0.605 nan 8.240 nan 0.000 0.435 136 C N 1.362 120.722 119.300 0.100 0.000 2.436 136 C HA -0.043 4.417 4.460 -0.001 0.000 0.277 136 C C 2.288 177.326 174.990 0.080 0.000 1.241 136 C CA 0.445 59.515 59.018 0.087 0.000 1.721 136 C CB -0.680 27.132 27.740 0.120 0.000 2.043 136 C HN 0.568 nan 8.230 nan 0.000 0.472 137 D N -0.548 120.003 120.400 0.251 0.000 2.441 137 D HA 0.111 4.750 4.640 -0.001 0.000 0.210 137 D C 2.089 178.641 176.300 0.420 0.000 1.102 137 D CA 0.679 54.880 54.000 0.335 0.000 0.840 137 D CB -0.212 40.948 40.800 0.600 0.000 0.990 137 D HN 0.511 nan 8.370 nan 0.000 0.505 138 G N 0.829 109.851 108.800 0.370 0.000 2.469 138 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.219 138 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.219 138 G C 1.357 176.370 174.900 0.188 0.000 1.150 138 G CA 0.261 45.537 45.100 0.293 0.000 0.763 138 G HN 0.213 nan 8.290 nan 0.000 0.561 139 F N 0.799 120.689 119.950 -0.100 0.000 2.269 139 F HA 0.089 4.615 4.527 -0.001 0.000 0.301 139 F C 2.135 177.825 175.800 -0.183 0.000 1.082 139 F CA 0.771 58.664 58.000 -0.178 0.000 1.360 139 F CB -0.165 38.691 39.000 -0.240 0.000 1.041 139 F HN 0.181 nan 8.300 nan 0.000 0.512 140 F N -1.805 118.098 119.950 -0.078 0.000 2.333 140 F HA -0.209 4.319 4.527 0.000 0.000 0.300 140 F C 0.898 176.293 175.800 -0.675 0.000 1.083 140 F CA 0.594 58.355 58.000 -0.399 0.000 1.395 140 F CB -0.519 38.140 39.000 -0.569 0.000 1.056 140 F HN -0.051 nan 8.300 nan 0.000 0.529 141 Y N -0.427 119.947 120.300 0.122 0.000 2.720 141 Y HA 0.204 4.753 4.550 -0.001 0.000 0.277 141 Y C 1.616 177.464 175.900 -0.088 0.000 1.144 141 Y CA -0.788 57.343 58.100 0.051 0.000 1.221 141 Y CB -0.510 38.038 38.460 0.146 0.000 1.163 141 Y HN -0.078 nan 8.280 nan 0.000 0.537 142 K N 1.243 121.522 120.400 -0.202 0.000 2.059 142 K HA -0.213 4.107 4.320 -0.001 0.000 0.212 142 K C 0.347 176.857 176.600 -0.150 0.000 1.050 142 K CA 1.972 58.080 56.287 -0.299 0.000 0.927 142 K CB 0.012 32.134 32.500 -0.631 0.000 0.714 142 K HN 0.275 nan 8.250 nan 0.000 0.447 143 N N 1.005 119.646 118.700 -0.098 0.000 2.458 143 N HA 0.120 4.860 4.740 -0.001 0.000 0.274 143 N C -1.080 174.426 175.510 -0.007 0.000 1.242 143 N CA 0.097 53.115 53.050 -0.054 0.000 0.904 143 N CB 1.105 39.560 38.487 -0.053 0.000 1.206 143 N HN 0.178 nan 8.380 nan 0.000 0.510 144 K N 0.227 120.646 120.400 0.031 0.000 2.346 144 K HA 0.427 4.746 4.320 -0.001 0.000 0.238 144 K C -0.237 176.404 176.600 0.069 0.000 1.039 144 K CA -0.657 55.681 56.287 0.084 0.000 0.861 144 K CB 2.032 34.646 32.500 0.190 0.000 1.278 144 K HN 0.019 nan 8.250 nan 0.000 0.460 145 E N 0.637 120.884 120.200 0.078 0.000 2.214 145 E HA 0.499 4.848 4.350 -0.001 0.000 0.274 145 E C -1.164 175.483 176.600 0.079 0.000 0.977 145 E CA -0.890 55.546 56.400 0.060 0.000 0.827 145 E CB 2.251 32.019 29.700 0.113 0.000 1.130 145 E HN 0.025 nan 8.360 nan 0.000 0.394 146 V N 0.776 120.740 119.914 0.083 0.000 3.049 146 V HA 0.650 4.770 4.120 -0.001 0.000 0.309 146 V C -1.243 174.992 176.094 0.235 0.000 1.148 146 V CA -0.636 61.723 62.300 0.099 0.000 0.990 146 V CB 2.175 34.035 31.823 0.062 0.000 1.039 146 V HN 0.811 nan 8.190 nan 0.000 0.430 147 A N 3.025 126.016 122.820 0.284 0.000 2.337 147 A HA 0.899 5.219 4.320 -0.001 0.000 0.329 147 A C -1.236 176.628 177.584 0.466 0.000 1.146 147 A CA -0.528 51.719 52.037 0.350 0.000 0.800 147 A CB 1.738 20.856 19.000 0.196 0.000 1.220 147 A HN 0.741 nan 8.150 nan 0.000 0.472 148 V N 3.372 123.498 119.914 0.355 0.000 2.487 148 V HA 0.390 4.510 4.120 -0.001 0.000 0.298 148 V C -0.375 175.895 176.094 0.293 0.000 1.028 148 V CA -0.521 61.944 62.300 0.276 0.000 0.860 148 V CB 1.513 33.482 31.823 0.244 0.000 0.991 148 V HN 0.828 nan 8.190 nan 0.000 0.427 149 L N 4.371 125.734 121.223 0.233 0.000 2.317 149 L HA 0.965 5.305 4.340 -0.001 0.000 0.281 149 L C 0.305 177.285 176.870 0.183 0.000 1.024 149 L CA 0.341 55.328 54.840 0.246 0.000 0.810 149 L CB 1.424 43.648 42.059 0.275 0.000 1.240 149 L HN 0.919 nan 8.230 nan 0.000 0.427 150 G N 2.131 111.070 108.800 0.230 0.000 2.345 150 G HA2 0.230 4.190 3.960 -0.001 0.000 0.310 150 G HA3 0.230 4.190 3.960 -0.001 0.000 0.310 150 G C -0.198 174.776 174.900 0.125 0.000 1.476 150 G CA -0.165 45.062 45.100 0.211 0.000 0.978 150 G HN 0.818 nan 8.290 nan 0.000 0.656 151 G N -0.990 107.813 108.800 0.005 0.000 2.815 151 G HA2 0.604 4.564 3.960 -0.001 0.000 0.215 151 G HA3 0.604 4.564 3.960 -0.001 0.000 0.215 151 G C 0.890 175.798 174.900 0.013 0.000 1.054 151 G CA 1.268 46.171 45.100 -0.328 0.000 0.832 151 G HN 1.407 nan 8.290 nan 0.000 0.557 152 G N 0.027 108.862 108.800 0.059 0.000 2.508 152 G HA2 0.296 4.256 3.960 -0.001 0.000 0.278 152 G HA3 0.296 4.256 3.960 -0.001 0.000 0.278 152 G C 0.458 175.378 174.900 0.033 0.000 1.389 152 G CA 0.062 45.197 45.100 0.057 0.000 1.050 152 G HN -0.027 nan 8.290 nan 0.000 0.522 153 D N -0.857 119.544 120.400 0.002 0.000 2.133 153 D HA -0.198 4.441 4.640 -0.001 0.000 0.195 153 D C 2.647 178.904 176.300 -0.072 0.000 0.997 153 D CA 2.131 56.112 54.000 -0.031 0.000 0.840 153 D CB -0.099 40.673 40.800 -0.047 0.000 0.947 153 D HN 0.454 nan 8.370 nan 0.000 0.452 154 T N -0.420 114.079 114.554 -0.092 0.000 2.812 154 T HA 0.030 4.380 4.350 -0.001 0.000 0.264 154 T C 2.126 176.690 174.700 -0.227 0.000 1.042 154 T CA 1.503 63.495 62.100 -0.180 0.000 1.140 154 T CB -0.065 68.676 68.868 -0.212 0.000 0.870 154 T HN 0.051 nan 8.240 nan 0.000 0.445 155 A N 1.075 123.873 122.820 -0.037 0.000 1.883 155 A HA 0.023 4.343 4.320 -0.001 0.000 0.217 155 A C 2.645 180.245 177.584 0.026 0.000 1.186 155 A CA 2.079 54.185 52.037 0.115 0.000 0.624 155 A CB -1.167 17.987 19.000 0.257 0.000 0.822 155 A HN 0.475 nan 8.150 nan 0.000 0.444 156 V N 1.284 121.182 119.914 -0.028 0.000 2.307 156 V HA -0.282 3.837 4.120 -0.001 0.000 0.245 156 V C 2.534 178.583 176.094 -0.075 0.000 1.045 156 V CA 2.183 64.432 62.300 -0.085 0.000 1.024 156 V CB -1.171 30.582 31.823 -0.117 0.000 0.651 156 V HN 0.855 nan 8.190 nan 0.000 0.449 157 E N 0.160 120.310 120.200 -0.082 0.000 2.118 157 E HA -0.270 4.079 4.350 -0.001 0.000 0.195 157 E C 1.912 178.449 176.600 -0.106 0.000 0.992 157 E CA 1.438 57.788 56.400 -0.084 0.000 0.804 157 E CB -0.384 29.262 29.700 -0.089 0.000 0.741 157 E HN 0.517 nan 8.360 nan 0.000 0.458 158 E N 1.071 121.144 120.200 -0.211 0.000 2.150 158 E HA -0.069 4.281 4.350 -0.001 0.000 0.193 158 E C 2.082 178.667 176.600 -0.025 0.000 0.985 158 E CA 1.119 57.377 56.400 -0.237 0.000 0.814 158 E CB -0.306 28.927 29.700 -0.778 0.000 0.752 158 E HN 0.414 nan 8.360 nan 0.000 0.466 159 A N 1.305 124.121 122.820 -0.006 0.000 1.877 159 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 159 A C 2.341 179.908 177.584 -0.029 0.000 1.186 159 A CA 1.110 53.143 52.037 -0.007 0.000 0.620 159 A CB -0.655 18.313 19.000 -0.053 0.000 0.822 159 A HN 0.186 nan 8.150 nan 0.000 0.443 160 I N -1.799 118.757 120.570 -0.024 0.000 2.163 160 I HA -0.307 3.863 4.170 -0.001 0.000 0.243 160 I C 2.517 178.626 176.117 -0.014 0.000 1.085 160 I CA 2.116 63.403 61.300 -0.021 0.000 1.347 160 I CB -0.560 37.431 38.000 -0.016 0.000 1.044 160 I HN 0.577 nan 8.210 nan 0.000 0.408 161 Y N 1.784 122.017 120.300 -0.112 0.000 2.128 161 Y HA -0.241 4.308 4.550 -0.001 0.000 0.284 161 Y C 2.340 178.176 175.900 -0.108 0.000 1.154 161 Y CA 1.714 59.746 58.100 -0.112 0.000 1.149 161 Y CB -0.355 38.022 38.460 -0.139 0.000 0.976 161 Y HN 0.007 nan 8.280 nan 0.000 0.505 162 L N -0.257 120.906 121.223 -0.100 0.000 2.201 162 L HA -0.125 4.214 4.340 -0.001 0.000 0.212 162 L C 2.580 179.336 176.870 -0.189 0.000 1.105 162 L CA 0.918 55.635 54.840 -0.205 0.000 0.775 162 L CB -0.728 41.230 42.059 -0.168 0.000 0.913 162 L HN 0.352 nan 8.230 nan 0.000 0.440 163 A N -0.480 122.256 122.820 -0.140 0.000 2.206 163 A HA -0.135 4.184 4.320 -0.001 0.000 0.211 163 A C 1.802 179.309 177.584 -0.128 0.000 1.158 163 A CA 1.171 53.137 52.037 -0.117 0.000 0.761 163 A CB -0.502 18.447 19.000 -0.085 0.000 0.801 163 A HN 0.415 nan 8.150 nan 0.000 0.473 164 N N -0.825 117.771 118.700 -0.173 0.000 2.280 164 N HA 0.215 4.955 4.740 -0.001 0.000 0.192 164 N C 0.922 176.325 175.510 -0.179 0.000 1.109 164 N CA 0.398 53.351 53.050 -0.162 0.000 0.855 164 N CB -0.074 38.319 38.487 -0.157 0.000 0.974 164 N HN 0.488 nan 8.380 nan 0.000 0.482 165 I N -1.345 119.099 120.570 -0.209 0.000 3.443 165 I HA 0.186 4.356 4.170 -0.001 0.000 0.277 165 I C 0.191 176.223 176.117 -0.142 0.000 1.169 165 I CA 0.048 61.235 61.300 -0.188 0.000 1.419 165 I CB 0.307 38.167 38.000 -0.234 0.000 1.331 165 I HN 0.004 nan 8.210 nan 0.000 0.458 166 C N 1.118 120.349 119.300 -0.115 0.000 2.362 166 C HA 0.197 4.657 4.460 -0.001 0.000 0.363 166 C C 2.035 176.982 174.990 -0.073 0.000 1.220 166 C CA -0.629 58.348 59.018 -0.067 0.000 2.379 166 C CB 1.576 29.292 27.740 -0.040 0.000 2.351 166 C HN 0.313 nan 8.230 nan 0.000 0.582 167 K N 0.275 120.643 120.400 -0.053 0.000 2.032 167 K HA -0.069 4.250 4.320 -0.001 0.000 0.209 167 K C 0.652 177.199 176.600 -0.089 0.000 1.048 167 K CA 1.501 57.753 56.287 -0.058 0.000 0.927 167 K CB 0.050 32.528 32.500 -0.037 0.000 0.712 167 K HN 0.517 nan 8.250 nan 0.000 0.441 168 K N -0.032 120.297 120.400 -0.117 0.000 2.546 168 K HA 0.279 4.599 4.320 -0.001 0.000 0.264 168 K C -1.870 174.578 176.600 -0.253 0.000 0.937 168 K CA -0.490 55.666 56.287 -0.218 0.000 0.833 168 K CB 2.551 34.864 32.500 -0.312 0.000 1.378 168 K HN -0.248 nan 8.250 nan 0.000 0.432 169 V N 3.684 123.417 119.914 -0.302 0.000 2.443 169 V HA 0.360 4.479 4.120 -0.001 0.000 0.293 169 V C -1.335 174.590 176.094 -0.281 0.000 1.021 169 V CA -0.828 61.345 62.300 -0.212 0.000 0.848 169 V CB 1.162 32.919 31.823 -0.111 0.000 0.998 169 V HN 0.606 nan 8.190 nan 0.000 0.424 170 Y N 5.109 125.404 120.300 -0.009 0.000 2.383 170 Y HA 0.515 5.065 4.550 0.001 0.000 0.344 170 Y C 0.009 175.895 175.900 -0.024 0.000 0.986 170 Y CA -0.557 57.526 58.100 -0.029 0.000 1.175 170 Y CB 1.259 39.691 38.460 -0.046 0.000 1.152 170 Y HN 0.498 nan 8.280 nan 0.000 0.511 171 L N 6.340 127.591 121.223 0.047 0.000 2.264 171 L HA 0.527 4.867 4.340 -0.001 0.000 0.287 171 L C -0.913 176.000 176.870 0.072 0.000 1.039 171 L CA -0.654 54.178 54.840 -0.013 0.000 0.829 171 L CB -0.079 41.801 42.059 -0.298 0.000 1.211 171 L HN 0.473 nan 8.230 nan 0.000 0.427 172 I N 5.028 125.689 120.570 0.152 0.000 2.353 172 I HA 0.404 4.573 4.170 -0.001 0.000 0.293 172 I C -0.730 175.545 176.117 0.264 0.000 0.992 172 I CA -0.507 60.892 61.300 0.164 0.000 1.268 172 I CB 1.179 39.258 38.000 0.131 0.000 1.387 172 I HN 0.633 nan 8.210 nan 0.000 0.478 173 H N 4.240 123.363 119.070 0.089 0.000 3.086 173 H HA 0.321 4.877 4.556 -0.001 0.000 0.353 173 H C 0.186 175.503 175.328 -0.019 0.000 1.134 173 H CA -1.243 54.786 56.048 -0.031 0.000 1.248 173 H CB 1.337 30.901 29.762 -0.330 0.000 1.878 173 H HN 0.576 nan 8.280 nan 0.000 0.527 174 R N 2.043 122.246 120.500 -0.495 0.000 2.328 174 R HA 0.085 4.425 4.340 -0.001 0.000 0.207 174 R C -0.199 175.869 176.300 -0.387 0.000 1.056 174 R CA 0.983 56.879 56.100 -0.339 0.000 1.016 174 R CB 0.071 30.229 30.300 -0.236 0.000 0.872 174 R HN 0.509 nan 8.270 nan 0.000 0.471 175 R N -1.815 118.303 120.500 -0.636 0.000 2.781 175 R HA 0.347 4.687 4.340 -0.001 0.000 0.268 175 R C -0.638 175.561 176.300 -0.168 0.000 1.047 175 R CA -0.713 55.200 56.100 -0.311 0.000 0.925 175 R CB 0.153 30.320 30.300 -0.221 0.000 1.246 175 R HN -0.228 nan 8.270 nan 0.000 0.456 176 D N -0.080 120.314 120.400 -0.010 0.000 2.123 176 D HA 0.001 4.640 4.640 -0.001 0.000 0.200 176 D C 0.466 176.885 176.300 0.198 0.000 0.976 176 D CA 1.793 55.867 54.000 0.123 0.000 0.831 176 D CB -0.022 40.844 40.800 0.109 0.000 0.974 176 D HN 0.605 nan 8.370 nan 0.000 0.469 177 G N 0.022 108.902 108.800 0.134 0.000 2.390 177 G HA2 0.378 4.338 3.960 -0.001 0.000 0.270 177 G HA3 0.378 4.338 3.960 -0.001 0.000 0.270 177 G C -0.764 174.250 174.900 0.189 0.000 1.211 177 G CA -0.401 44.826 45.100 0.212 0.000 0.842 177 G HN -0.112 nan 8.290 nan 0.000 0.519 178 F N -0.113 119.957 119.950 0.200 0.000 2.432 178 F HA 0.484 5.010 4.527 -0.001 0.000 0.329 178 F C 1.306 177.151 175.800 0.075 0.000 1.076 178 F CA -0.812 57.234 58.000 0.078 0.000 1.018 178 F CB 2.146 41.148 39.000 0.003 0.000 1.201 178 F HN 0.256 nan 8.300 nan 0.000 0.489 179 R N 1.539 122.151 120.500 0.187 0.000 4.306 179 R HA 0.296 4.635 4.340 -0.001 0.000 0.266 179 R C -0.954 175.417 176.300 0.119 0.000 1.624 179 R CA -0.196 55.988 56.100 0.139 0.000 1.487 179 R CB -0.164 30.204 30.300 0.114 0.000 1.441 179 R HN 0.671 nan 8.270 nan 0.000 0.750 180 C N -2.050 117.330 119.300 0.133 0.000 2.848 180 C HA 0.820 5.279 4.460 -0.001 0.000 0.317 180 C C 0.684 175.713 174.990 0.066 0.000 1.260 180 C CA -1.247 57.822 59.018 0.084 0.000 1.656 180 C CB 1.210 28.991 27.740 0.068 0.000 2.174 180 C HN 0.553 nan 8.230 nan 0.000 0.479 181 A N 2.338 125.185 122.820 0.044 0.000 2.531 181 A HA 0.459 4.779 4.320 -0.001 0.000 0.236 181 A C -1.540 176.054 177.584 0.017 0.000 1.062 181 A CA -0.309 51.748 52.037 0.034 0.000 0.760 181 A CB -0.492 18.526 19.000 0.030 0.000 0.995 181 A HN 0.833 nan 8.150 nan 0.000 0.501 182 P HA -0.060 nan 4.420 nan 0.000 0.222 182 P C 1.232 178.499 177.300 -0.054 0.000 1.153 182 P CA 0.992 64.088 63.100 -0.007 0.000 0.798 182 P CB -0.023 31.676 31.700 -0.001 0.000 0.796 183 I N -2.848 117.674 120.570 -0.081 0.000 2.716 183 I HA -0.016 4.154 4.170 -0.001 0.000 0.259 183 I C 2.035 177.979 176.117 -0.287 0.000 1.172 183 I CA 1.641 62.824 61.300 -0.195 0.000 1.478 183 I CB -1.316 36.574 38.000 -0.183 0.000 1.104 183 I HN -0.177 nan 8.210 nan 0.000 0.439 184 T N 0.309 114.807 114.554 -0.092 0.000 2.904 184 T HA -0.056 4.294 4.350 -0.001 0.000 0.267 184 T C 1.947 176.654 174.700 0.011 0.000 1.059 184 T CA 1.348 63.464 62.100 0.026 0.000 1.137 184 T CB -0.425 68.481 68.868 0.062 0.000 0.879 184 T HN 0.408 nan 8.240 nan 0.000 0.467 185 L N 0.960 122.166 121.223 -0.029 0.000 2.083 185 L HA -0.010 4.329 4.340 -0.001 0.000 0.209 185 L C 2.428 179.279 176.870 -0.031 0.000 1.083 185 L CA 2.645 57.465 54.840 -0.034 0.000 0.752 185 L CB -0.907 41.141 42.059 -0.018 0.000 0.899 185 L HN 0.556 nan 8.230 nan 0.000 0.433 186 E N -1.231 118.925 120.200 -0.074 0.000 2.106 186 E HA -0.259 4.091 4.350 -0.001 0.000 0.192 186 E C 2.088 178.666 176.600 -0.037 0.000 0.984 186 E CA 0.908 57.254 56.400 -0.089 0.000 0.806 186 E CB -0.067 29.553 29.700 -0.133 0.000 0.750 186 E HN 0.490 nan 8.360 nan 0.000 0.458 187 H N 0.204 119.265 119.070 -0.014 0.000 2.319 187 H HA -0.096 4.459 4.556 -0.001 0.000 0.299 187 H C 2.019 177.348 175.328 0.001 0.000 1.092 187 H CA 1.690 57.732 56.048 -0.010 0.000 1.302 187 H CB -0.601 29.155 29.762 -0.011 0.000 1.373 187 H HN 0.387 nan 8.280 nan 0.000 0.497 188 A N 1.288 124.202 122.820 0.157 0.000 1.873 188 A HA -0.128 4.192 4.320 -0.001 0.000 0.215 188 A C 2.280 179.973 177.584 0.183 0.000 1.186 188 A CA 1.247 53.374 52.037 0.150 0.000 0.616 188 A CB -0.279 18.800 19.000 0.132 0.000 0.823 188 A HN 0.250 nan 8.150 nan 0.000 0.442 189 K N -0.612 119.828 120.400 0.067 0.000 2.442 189 K HA -0.111 4.209 4.320 -0.001 0.000 0.199 189 K C 0.798 177.353 176.600 -0.073 0.000 1.044 189 K CA 1.303 57.493 56.287 -0.162 0.000 0.941 189 K CB -0.235 32.108 32.500 -0.262 0.000 0.759 189 K HN 0.486 nan 8.250 nan 0.000 0.472 190 N N 0.358 119.063 118.700 0.009 0.000 2.236 190 N HA -0.024 4.716 4.740 -0.001 0.000 0.196 190 N C -0.564 174.962 175.510 0.027 0.000 1.114 190 N CA -0.120 52.940 53.050 0.017 0.000 0.859 190 N CB 0.420 38.936 38.487 0.049 0.000 0.982 190 N HN 0.014 nan 8.380 nan 0.000 0.493 191 N N 0.376 119.102 118.700 0.044 0.000 2.392 191 N HA 0.088 4.828 4.740 -0.001 0.000 0.283 191 N C -0.268 175.260 175.510 0.030 0.000 1.003 191 N CA -0.150 52.919 53.050 0.030 0.000 0.892 191 N CB 1.406 39.912 38.487 0.032 0.000 1.193 191 N HN -0.050 nan 8.380 nan 0.000 0.487 192 D N 2.472 122.874 120.400 0.004 0.000 2.178 192 D HA -0.049 4.591 4.640 -0.001 0.000 0.202 192 D C 0.468 176.761 176.300 -0.011 0.000 0.974 192 D CA 1.308 55.307 54.000 -0.002 0.000 0.841 192 D CB 0.506 41.298 40.800 -0.013 0.000 0.953 192 D HN 0.586 nan 8.370 nan 0.000 0.478 193 K N -0.065 120.318 120.400 -0.029 0.000 2.417 193 K HA 0.215 4.535 4.320 -0.001 0.000 0.196 193 K C 0.317 176.864 176.600 -0.088 0.000 1.023 193 K CA 0.052 56.298 56.287 -0.068 0.000 1.122 193 K CB 0.959 33.414 32.500 -0.076 0.000 0.850 193 K HN 0.108 nan 8.250 nan 0.000 0.521 194 I N 1.801 122.357 120.570 -0.024 0.000 2.328 194 I HA 0.134 4.304 4.170 -0.001 0.000 0.287 194 I C -0.316 175.852 176.117 0.084 0.000 1.012 194 I CA -0.605 60.689 61.300 -0.010 0.000 1.195 194 I CB 1.223 39.247 38.000 0.040 0.000 1.350 194 I HN 0.074 nan 8.210 nan 0.000 0.464 195 E N 6.556 126.755 120.200 -0.001 0.000 2.115 195 E HA 0.294 4.644 4.350 -0.001 0.000 0.282 195 E C -1.100 175.618 176.600 0.196 0.000 0.987 195 E CA -0.767 55.712 56.400 0.132 0.000 0.797 195 E CB 0.776 30.525 29.700 0.082 0.000 1.086 195 E HN 0.299 nan 8.360 nan 0.000 0.397 196 F N 5.028 125.031 119.950 0.088 0.000 2.533 196 F HA 0.136 4.663 4.527 -0.000 0.000 0.378 196 F C -0.025 175.847 175.800 0.118 0.000 1.070 196 F CA 0.049 58.138 58.000 0.148 0.000 1.172 196 F CB 0.325 39.422 39.000 0.162 0.000 1.085 196 F HN 0.384 nan 8.300 nan 0.000 0.552 197 L N 4.407 125.719 121.223 0.148 0.000 2.318 197 L HA 0.552 4.891 4.340 -0.001 0.000 0.277 197 L C -0.164 176.752 176.870 0.077 0.000 1.008 197 L CA -0.211 54.554 54.840 -0.123 0.000 0.846 197 L CB 1.479 43.200 42.059 -0.564 0.000 1.220 197 L HN 0.496 nan 8.230 nan 0.000 0.423 198 T N 2.962 117.735 114.554 0.366 0.000 3.097 198 T HA 0.364 4.713 4.350 -0.001 0.000 0.332 198 T C -2.817 172.112 174.700 0.381 0.000 1.269 198 T CA -0.816 61.520 62.100 0.392 0.000 1.076 198 T CB 2.534 71.620 68.868 0.362 0.000 1.209 198 T HN 0.244 nan 8.240 nan 0.000 0.474 199 P HA 0.407 nan 4.420 nan 0.000 0.281 199 P C -1.494 175.808 177.300 0.003 0.000 1.286 199 P CA -0.152 62.985 63.100 0.062 0.000 0.772 199 P CB 0.175 31.846 31.700 -0.047 0.000 0.862 200 Y N 1.181 121.457 120.300 -0.040 0.000 2.576 200 Y HA 0.536 5.085 4.550 -0.002 0.000 0.346 200 Y C -0.026 175.857 175.900 -0.029 0.000 1.018 200 Y CA -1.014 57.073 58.100 -0.022 0.000 1.050 200 Y CB 2.595 41.058 38.460 0.005 0.000 1.280 200 Y HN 0.069 nan 8.280 nan 0.000 0.474 201 V N 2.391 122.370 119.914 0.108 0.000 2.789 201 V HA 0.420 4.540 4.120 -0.001 0.000 0.311 201 V C -1.106 175.034 176.094 0.077 0.000 1.073 201 V CA -0.980 61.362 62.300 0.069 0.000 0.921 201 V CB 2.330 34.157 31.823 0.007 0.000 1.009 201 V HN 0.489 nan 8.190 nan 0.000 0.426 202 V N 4.522 124.475 119.914 0.065 0.000 2.461 202 V HA 0.307 4.426 4.120 -0.001 0.000 0.275 202 V C 0.857 176.959 176.094 0.012 0.000 1.047 202 V CA -0.153 62.153 62.300 0.010 0.000 0.955 202 V CB 1.234 33.059 31.823 0.004 0.000 0.988 202 V HN 0.936 nan 8.190 nan 0.000 0.471 203 E N 2.815 123.008 120.200 -0.012 0.000 2.216 203 E HA 0.166 4.515 4.350 -0.001 0.000 0.192 203 E C 0.543 177.144 176.600 0.002 0.000 0.973 203 E CA 0.402 56.800 56.400 -0.004 0.000 0.851 203 E CB 0.819 30.512 29.700 -0.012 0.000 0.804 203 E HN 0.825 nan 8.360 nan 0.000 0.477 204 E N -0.231 119.960 120.200 -0.015 0.000 2.400 204 E HA 0.276 4.626 4.350 -0.001 0.000 0.285 204 E C -1.439 175.143 176.600 -0.031 0.000 1.005 204 E CA -0.306 56.095 56.400 0.002 0.000 0.816 204 E CB 1.395 31.096 29.700 0.001 0.000 1.220 204 E HN -0.123 nan 8.360 nan 0.000 0.426 205 I N 4.024 124.608 120.570 0.024 0.000 2.312 205 I HA 0.328 4.498 4.170 -0.001 0.000 0.290 205 I C -0.010 176.098 176.117 -0.014 0.000 1.008 205 I CA -0.461 60.833 61.300 -0.010 0.000 1.226 205 I CB 1.007 39.086 38.000 0.131 0.000 1.371 205 I HN 0.175 nan 8.210 nan 0.000 0.468 206 K N 4.495 124.810 120.400 -0.141 0.000 2.123 206 K HA 0.886 5.206 4.320 -0.001 0.000 0.248 206 K C 0.164 176.500 176.600 -0.440 0.000 0.969 206 K CA -0.776 55.415 56.287 -0.160 0.000 0.882 206 K CB 2.338 34.783 32.500 -0.091 0.000 1.080 206 K HN 0.799 nan 8.250 nan 0.000 0.441 207 G N 0.525 109.093 108.800 -0.387 0.000 2.450 207 G HA2 0.307 4.267 3.960 -0.001 0.000 0.273 207 G HA3 0.307 4.267 3.960 -0.001 0.000 0.273 207 G C -1.819 173.063 174.900 -0.032 0.000 1.221 207 G CA -0.393 44.472 45.100 -0.393 0.000 0.900 207 G HN 0.675 nan 8.290 nan 0.000 0.483 208 D N -2.406 118.030 120.400 0.059 0.000 3.057 208 D HA 0.610 5.250 4.640 -0.001 0.000 0.328 208 D C 1.445 177.843 176.300 0.164 0.000 1.317 208 D CA 0.476 54.555 54.000 0.132 0.000 0.973 208 D CB 0.548 41.380 40.800 0.053 0.000 1.424 208 D HN 1.102 nan 8.370 nan 0.000 0.569 209 A N -0.137 122.741 122.820 0.097 0.000 1.958 209 A HA -0.157 4.163 4.320 -0.001 0.000 0.221 209 A C 1.836 179.458 177.584 0.063 0.000 1.178 209 A CA 2.536 54.615 52.037 0.070 0.000 0.642 209 A CB -1.193 17.830 19.000 0.040 0.000 0.816 209 A HN 0.457 nan 8.150 nan 0.000 0.453 210 S N -1.256 114.474 115.700 0.050 0.000 2.561 210 S HA 0.416 4.885 4.470 -0.001 0.000 0.225 210 S C 1.083 175.709 174.600 0.042 0.000 0.977 210 S CA 0.733 58.952 58.200 0.031 0.000 0.926 210 S CB -0.337 62.871 63.200 0.014 0.000 0.769 210 S HN 1.672 nan 8.310 nan 0.000 0.533 211 G N 0.647 109.502 108.800 0.092 0.000 2.342 211 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.220 211 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.220 211 G C -0.776 174.054 174.900 -0.117 0.000 1.243 211 G CA -0.689 44.474 45.100 0.104 0.000 1.083 211 G HN 0.207 nan 8.290 nan 0.000 0.500 212 V N 1.725 121.515 119.914 -0.208 0.000 2.529 212 V HA 0.404 4.523 4.120 -0.001 0.000 0.292 212 V C 1.550 177.517 176.094 -0.211 0.000 1.028 212 V CA 1.385 63.461 62.300 -0.374 0.000 1.074 212 V CB 1.155 32.848 31.823 -0.217 0.000 0.958 212 V HN 1.492 nan 8.190 nan 0.000 0.481 213 S N 1.740 117.300 115.700 -0.233 0.000 2.549 213 S HA 0.308 4.778 4.470 -0.001 0.000 0.225 213 S C 0.398 174.919 174.600 -0.132 0.000 1.039 213 S CA 0.226 58.346 58.200 -0.134 0.000 0.942 213 S CB 0.461 63.602 63.200 -0.098 0.000 0.881 213 S HN 0.983 nan 8.310 nan 0.000 0.503 214 S N 0.437 116.031 115.700 -0.176 0.000 2.615 214 S HA 0.655 5.125 4.470 -0.001 0.000 0.268 214 S C -1.807 172.669 174.600 -0.207 0.000 1.146 214 S CA -1.163 56.935 58.200 -0.170 0.000 0.818 214 S CB 0.650 63.770 63.200 -0.132 0.000 1.111 214 S HN 0.249 nan 8.310 nan 0.000 0.465 215 L N 1.707 122.793 121.223 -0.230 0.000 2.362 215 L HA 0.603 4.943 4.340 -0.001 0.000 0.275 215 L C -0.446 176.313 176.870 -0.185 0.000 0.998 215 L CA -0.838 53.846 54.840 -0.260 0.000 0.820 215 L CB 2.289 44.100 42.059 -0.414 0.000 1.270 215 L HN 0.786 nan 8.230 nan 0.000 0.415 216 S N 4.720 120.341 115.700 -0.132 0.000 2.465 216 S HA 0.603 5.072 4.470 -0.001 0.000 0.279 216 S C -0.102 174.457 174.600 -0.069 0.000 1.201 216 S CA -0.574 57.576 58.200 -0.084 0.000 1.053 216 S CB 0.646 63.815 63.200 -0.052 0.000 0.953 216 S HN 0.523 nan 8.310 nan 0.000 0.488 217 I N -0.378 120.175 120.570 -0.028 0.000 3.067 217 I HA 0.754 4.924 4.170 -0.001 0.000 0.312 217 I C -0.787 175.386 176.117 0.093 0.000 1.073 217 I CA -1.215 60.117 61.300 0.054 0.000 1.016 217 I CB 2.170 40.226 38.000 0.094 0.000 1.227 217 I HN 0.441 nan 8.210 nan 0.000 0.456 218 K N 2.659 123.104 120.400 0.074 0.000 2.507 218 K HA 0.269 4.589 4.320 -0.001 0.000 0.251 218 K C -1.115 175.197 176.600 -0.480 0.000 0.943 218 K CA -0.646 55.576 56.287 -0.108 0.000 0.794 218 K CB 1.498 33.945 32.500 -0.087 0.000 1.188 218 K HN 0.744 nan 8.250 nan 0.000 0.428 219 N N 2.346 120.579 118.700 -0.778 0.000 2.452 219 N HA -0.002 4.738 4.740 -0.001 0.000 0.266 219 N C -0.053 175.208 175.510 -0.415 0.000 1.209 219 N CA 0.723 53.204 53.050 -0.949 0.000 0.929 219 N CB 1.435 39.531 38.487 -0.652 0.000 1.063 219 N HN 0.611 nan 8.380 nan 0.000 0.472 220 T N 2.284 116.634 114.554 -0.340 0.000 3.037 220 T HA 0.164 4.514 4.350 -0.001 0.000 0.251 220 T C 1.448 176.068 174.700 -0.135 0.000 1.079 220 T CA 0.684 62.670 62.100 -0.190 0.000 1.067 220 T CB 0.126 68.898 68.868 -0.160 0.000 0.948 220 T HN 0.652 nan 8.240 nan 0.000 0.496 221 A N -0.170 122.569 122.820 -0.136 0.000 2.119 221 A HA 0.099 4.419 4.320 -0.001 0.000 0.216 221 A C 2.190 179.729 177.584 -0.076 0.000 1.152 221 A CA 1.249 53.235 52.037 -0.085 0.000 0.708 221 A CB -0.239 18.724 19.000 -0.061 0.000 0.805 221 A HN 0.396 nan 8.150 nan 0.000 0.460 222 T N -1.810 112.684 114.554 -0.100 0.000 2.958 222 T HA 0.115 4.465 4.350 -0.001 0.000 0.256 222 T C 0.630 175.284 174.700 -0.077 0.000 0.983 222 T CA 0.491 62.545 62.100 -0.076 0.000 0.924 222 T CB -0.059 68.759 68.868 -0.084 0.000 1.136 222 T HN 0.543 nan 8.240 nan 0.000 0.506 223 N N 2.112 120.751 118.700 -0.101 0.000 2.725 223 N HA -0.161 4.579 4.740 -0.001 0.000 0.249 223 N C -0.822 174.642 175.510 -0.077 0.000 1.103 223 N CA 0.718 53.716 53.050 -0.087 0.000 0.707 223 N CB -0.906 37.545 38.487 -0.059 0.000 1.043 223 N HN 0.569 nan 8.380 nan 0.000 0.553 224 E N 0.297 120.442 120.200 -0.092 0.000 2.191 224 E HA 0.327 4.676 4.350 -0.001 0.000 0.278 224 E C -0.258 176.308 176.600 -0.057 0.000 0.972 224 E CA -0.666 55.698 56.400 -0.059 0.000 0.804 224 E CB 1.246 30.925 29.700 -0.037 0.000 1.110 224 E HN 0.159 nan 8.360 nan 0.000 0.394 225 K N 2.137 122.522 120.400 -0.026 0.000 2.098 225 K HA 0.515 4.834 4.320 -0.001 0.000 0.258 225 K C -0.260 176.350 176.600 0.016 0.000 0.973 225 K CA -0.727 55.555 56.287 -0.007 0.000 0.898 225 K CB 1.691 34.181 32.500 -0.016 0.000 1.057 225 K HN 0.371 nan 8.250 nan 0.000 0.447 226 R N 1.200 121.716 120.500 0.027 0.000 2.698 226 R HA 0.187 4.526 4.340 -0.001 0.000 0.275 226 R C -1.578 174.699 176.300 -0.037 0.000 1.001 226 R CA -0.655 55.449 56.100 0.007 0.000 0.896 226 R CB 1.744 32.073 30.300 0.047 0.000 1.218 226 R HN 0.477 nan 8.270 nan 0.000 0.462 227 E N 3.302 123.464 120.200 -0.063 0.000 2.092 227 E HA 0.261 4.610 4.350 -0.001 0.000 0.271 227 E C -1.701 174.817 176.600 -0.137 0.000 0.919 227 E CA -0.622 55.724 56.400 -0.090 0.000 0.760 227 E CB 1.150 30.809 29.700 -0.068 0.000 1.106 227 E HN 0.450 nan 8.360 nan 0.000 0.408 228 L N 5.871 126.978 121.223 -0.193 0.000 2.262 228 L HA 0.388 4.728 4.340 -0.001 0.000 0.288 228 L C -1.168 175.568 176.870 -0.225 0.000 1.035 228 L CA -0.761 53.911 54.840 -0.279 0.000 0.820 228 L CB 1.374 43.176 42.059 -0.428 0.000 1.204 228 L HN 0.379 nan 8.230 nan 0.000 0.424 229 V N 6.561 126.375 119.914 -0.166 0.000 2.397 229 V HA 0.422 4.542 4.120 -0.001 0.000 0.262 229 V C -0.128 175.931 176.094 -0.059 0.000 1.047 229 V CA -0.087 62.155 62.300 -0.097 0.000 1.003 229 V CB 0.541 32.332 31.823 -0.054 0.000 1.037 229 V HN 0.596 nan 8.190 nan 0.000 0.480 230 V N 3.649 123.526 119.914 -0.062 0.000 2.969 230 V HA 0.547 4.667 4.120 -0.001 0.000 0.304 230 V C -2.302 173.769 176.094 -0.037 0.000 1.192 230 V CA -1.508 60.784 62.300 -0.013 0.000 0.962 230 V CB 2.258 34.090 31.823 0.016 0.000 1.045 230 V HN 0.430 nan 8.190 nan 0.000 0.428 231 P HA 0.236 nan 4.420 nan 0.000 0.236 231 P C 0.609 177.879 177.300 -0.051 0.000 1.177 231 P CA 1.028 64.153 63.100 0.040 0.000 0.773 231 P CB 0.574 32.391 31.700 0.194 0.000 0.878 232 G N -0.220 108.399 108.800 -0.303 0.000 2.638 232 G HA2 0.505 4.464 3.960 -0.001 0.000 0.302 232 G HA3 0.505 4.464 3.960 -0.001 0.000 0.302 232 G C -2.246 172.541 174.900 -0.190 0.000 1.365 232 G CA -0.281 44.497 45.100 -0.538 0.000 0.987 232 G HN -0.033 nan 8.290 nan 0.000 0.495 233 F N 2.218 121.899 119.950 -0.449 0.000 2.562 233 F HA 0.758 5.284 4.527 -0.001 0.000 0.319 233 F C -1.901 173.613 175.800 -0.476 0.000 1.154 233 F CA -2.604 55.231 58.000 -0.275 0.000 0.931 233 F CB 1.403 40.301 39.000 -0.171 0.000 1.198 233 F HN 0.297 nan 8.300 nan 0.000 0.444 234 F N 6.752 126.427 119.950 -0.459 0.000 2.436 234 F HA 0.588 5.115 4.527 0.001 0.000 0.340 234 F C -0.153 174.978 175.800 -1.115 0.000 1.113 234 F CA -0.725 56.827 58.000 -0.747 0.000 1.022 234 F CB 1.538 40.228 39.000 -0.516 0.000 1.128 234 F HN 0.224 nan 8.300 nan 0.000 0.466 235 I N 4.389 124.342 120.570 -1.028 0.000 2.355 235 I HA 0.310 4.479 4.170 -0.001 0.000 0.288 235 I C -1.262 174.500 176.117 -0.593 0.000 0.999 235 I CA -0.468 60.400 61.300 -0.720 0.000 1.163 235 I CB 0.949 38.667 38.000 -0.469 0.000 1.316 235 I HN 0.373 nan 8.210 nan 0.000 0.454 236 F N 6.266 126.240 119.950 0.040 0.000 2.686 236 F HA 0.329 4.857 4.527 0.001 0.000 0.365 236 F C 0.289 176.126 175.800 0.061 0.000 1.196 236 F CA -0.534 57.502 58.000 0.060 0.000 1.198 236 F CB 1.071 40.103 39.000 0.054 0.000 1.454 236 F HN 0.081 nan 8.300 nan 0.000 0.539 237 V N 1.549 121.591 119.914 0.214 0.000 3.078 237 V HA 0.657 4.776 4.120 -0.001 0.000 0.344 237 V C 0.627 176.794 176.094 0.122 0.000 1.409 237 V CA 0.420 62.804 62.300 0.141 0.000 1.146 237 V CB 0.285 32.166 31.823 0.096 0.000 1.126 237 V HN 0.933 nan 8.190 nan 0.000 0.513 238 G N 0.100 108.988 108.800 0.147 0.000 2.541 238 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.686 238 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.686 238 G C -1.421 173.587 174.900 0.179 0.000 1.286 238 G CA -0.331 44.846 45.100 0.129 0.000 0.894 238 G HN 0.341 nan 8.290 nan 0.000 0.575 239 Y N 0.595 120.903 120.300 0.014 0.000 2.421 239 Y HA 0.559 5.109 4.550 -0.000 0.000 0.339 239 Y C -0.994 174.910 175.900 0.007 0.000 0.996 239 Y CA -0.943 57.164 58.100 0.012 0.000 1.046 239 Y CB 2.099 40.555 38.460 -0.006 0.000 1.226 239 Y HN 0.534 nan 8.280 nan 0.000 0.445 240 D N 5.147 125.309 120.400 -0.397 0.000 2.347 240 D HA 0.260 4.900 4.640 -0.001 0.000 0.235 240 D C -0.642 175.505 176.300 -0.256 0.000 1.149 240 D CA 0.066 53.912 54.000 -0.257 0.000 0.850 240 D CB 1.682 42.324 40.800 -0.263 0.000 1.061 240 D HN 0.260 nan 8.370 nan 0.000 0.487 241 V N 3.501 123.442 119.914 0.045 0.000 2.470 241 V HA 0.029 4.148 4.120 -0.001 0.000 0.276 241 V C 0.920 177.032 176.094 0.031 0.000 1.040 241 V CA -0.669 61.705 62.300 0.123 0.000 1.008 241 V CB 0.346 32.263 31.823 0.156 0.000 0.990 241 V HN 0.334 nan 8.190 nan 0.000 0.477 242 N N 4.849 123.561 118.700 0.021 0.000 3.103 242 N HA 0.035 4.775 4.740 -0.001 0.000 0.305 242 N C 1.011 176.528 175.510 0.011 0.000 1.232 242 N CA 0.038 53.089 53.050 0.001 0.000 1.190 242 N CB -0.096 38.389 38.487 -0.003 0.000 1.461 242 N HN 0.506 nan 8.380 nan 0.000 0.538 243 N N 1.072 119.779 118.700 0.012 0.000 2.364 243 N HA -0.089 4.650 4.740 -0.001 0.000 0.183 243 N C 1.554 177.062 175.510 -0.004 0.000 1.022 243 N CA 0.420 53.474 53.050 0.006 0.000 0.883 243 N CB 0.135 38.628 38.487 0.011 0.000 0.965 243 N HN 0.455 nan 8.380 nan 0.000 0.438 244 A N 0.112 122.928 122.820 -0.006 0.000 1.972 244 A HA -0.076 4.243 4.320 -0.001 0.000 0.219 244 A C 2.303 179.880 177.584 -0.012 0.000 1.169 244 A CA 1.064 53.096 52.037 -0.008 0.000 0.635 244 A CB -0.777 18.218 19.000 -0.009 0.000 0.810 244 A HN 0.159 nan 8.150 nan 0.000 0.446 245 V N -0.077 119.827 119.914 -0.017 0.000 2.867 245 V HA -0.129 3.991 4.120 -0.001 0.000 0.260 245 V C 1.901 177.981 176.094 -0.024 0.000 1.099 245 V CA 1.740 64.025 62.300 -0.025 0.000 1.122 245 V CB -0.416 31.383 31.823 -0.039 0.000 0.708 245 V HN 0.582 nan 8.190 nan 0.000 0.490 246 L N -0.560 120.652 121.223 -0.020 0.000 2.567 246 L HA 0.170 4.509 4.340 -0.001 0.000 0.225 246 L C 1.290 178.153 176.870 -0.012 0.000 1.119 246 L CA 0.242 55.071 54.840 -0.017 0.000 0.871 246 L CB -0.215 41.832 42.059 -0.019 0.000 1.036 246 L HN 0.123 nan 8.230 nan 0.000 0.459 247 K N 1.392 121.786 120.400 -0.011 0.000 2.297 247 K HA 0.117 4.437 4.320 -0.001 0.000 0.286 247 K C -0.080 176.516 176.600 -0.008 0.000 1.053 247 K CA -0.469 55.812 56.287 -0.009 0.000 0.940 247 K CB 0.711 33.206 32.500 -0.008 0.000 1.019 247 K HN -0.052 nan 8.250 nan 0.000 0.475 248 Q N 2.261 122.056 119.800 -0.009 0.000 2.318 248 Q HA 0.014 4.354 4.340 -0.001 0.000 0.222 248 Q C 0.656 176.651 176.000 -0.008 0.000 1.003 248 Q CA 0.069 55.866 55.803 -0.009 0.000 0.936 248 Q CB 0.936 29.667 28.738 -0.012 0.000 1.204 248 Q HN 0.708 nan 8.270 nan 0.000 0.524 249 E N 0.503 120.698 120.200 -0.008 0.000 2.153 249 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 249 E C 0.399 176.994 176.600 -0.007 0.000 0.988 249 E CA 1.037 57.433 56.400 -0.007 0.000 0.811 249 E CB 0.243 29.939 29.700 -0.006 0.000 0.746 249 E HN 0.527 nan 8.360 nan 0.000 0.466 250 D N 1.010 121.404 120.400 -0.009 0.000 2.393 250 D HA -0.215 4.425 4.640 -0.001 0.000 0.220 250 D C 0.728 177.022 176.300 -0.009 0.000 0.974 250 D CA 1.104 55.098 54.000 -0.010 0.000 0.931 250 D CB -0.551 40.242 40.800 -0.012 0.000 0.889 250 D HN 0.305 nan 8.370 nan 0.000 0.512 251 N N -0.813 117.882 118.700 -0.009 0.000 2.765 251 N HA -0.273 4.467 4.740 -0.001 0.000 0.248 251 N C -0.208 175.296 175.510 -0.010 0.000 1.063 251 N CA 1.226 54.271 53.050 -0.008 0.000 0.862 251 N CB -2.269 36.214 38.487 -0.007 0.000 1.145 251 N HN 0.339 nan 8.380 nan 0.000 0.581 252 S N -1.219 114.474 115.700 -0.012 0.000 2.634 252 S HA 0.608 5.078 4.470 -0.001 0.000 0.261 252 S C 0.633 175.224 174.600 -0.014 0.000 1.271 252 S CA -0.807 57.385 58.200 -0.014 0.000 0.985 252 S CB 0.960 64.150 63.200 -0.016 0.000 0.968 252 S HN 0.207 nan 8.310 nan 0.000 0.568 253 M N 1.759 121.349 119.600 -0.016 0.000 2.264 253 M HA 0.293 4.772 4.480 -0.001 0.000 0.352 253 M C 1.189 177.479 176.300 -0.016 0.000 1.173 253 M CA -0.601 54.689 55.300 -0.017 0.000 1.075 253 M CB 1.164 33.751 32.600 -0.020 0.000 1.621 253 M HN 0.828 nan 8.290 nan 0.000 0.457 254 L N 2.398 123.615 121.223 -0.011 0.000 2.021 254 L HA -0.172 4.168 4.340 -0.001 0.000 0.215 254 L C 0.724 177.588 176.870 -0.011 0.000 1.074 254 L CA 1.766 56.605 54.840 -0.002 0.000 0.760 254 L CB 0.145 42.210 42.059 0.010 0.000 0.889 254 L HN 0.934 nan 8.230 nan 0.000 0.433 255 C N -3.231 116.055 119.300 -0.023 0.000 3.236 255 C HA 0.448 4.908 4.460 -0.001 0.000 0.312 255 C C 0.127 175.095 174.990 -0.037 0.000 1.374 255 C CA -1.733 57.264 59.018 -0.035 0.000 1.455 255 C CB 1.576 29.285 27.740 -0.051 0.000 1.834 255 C HN 0.201 nan 8.230 nan 0.000 0.460 256 K N 0.338 120.714 120.400 -0.040 0.000 2.401 256 K HA 0.534 4.853 4.320 -0.001 0.000 0.278 256 K C -0.673 175.900 176.600 -0.045 0.000 1.018 256 K CA 0.150 56.413 56.287 -0.040 0.000 0.981 256 K CB 0.131 32.609 32.500 -0.037 0.000 0.933 256 K HN 0.823 nan 8.250 nan 0.000 0.477 257 C N 2.971 122.242 119.300 -0.049 0.000 2.848 257 C HA 0.400 4.860 4.460 -0.001 0.000 0.317 257 C C -0.465 174.479 174.990 -0.077 0.000 1.260 257 C CA -0.897 58.088 59.018 -0.056 0.000 1.656 257 C CB 1.378 29.093 27.740 -0.043 0.000 2.174 257 C HN 1.036 nan 8.230 nan 0.000 0.479 258 D N 0.267 120.607 120.400 -0.099 0.000 2.506 258 D HA 0.088 4.727 4.640 -0.001 0.000 0.272 258 D C 0.863 177.045 176.300 -0.197 0.000 1.214 258 D CA -0.458 53.451 54.000 -0.152 0.000 1.067 258 D CB 0.171 40.859 40.800 -0.186 0.000 1.117 258 D HN 0.757 nan 8.370 nan 0.000 0.578 259 E N -1.207 118.781 120.200 -0.354 0.000 2.284 259 E HA -0.259 4.090 4.350 -0.001 0.000 0.200 259 E C 0.515 176.833 176.600 -0.470 0.000 1.008 259 E CA 1.324 57.419 56.400 -0.509 0.000 0.829 259 E CB -0.098 29.098 29.700 -0.840 0.000 0.744 259 E HN 0.518 nan 8.360 nan 0.000 0.491 260 Y N -1.718 118.554 120.300 -0.047 0.000 2.481 260 Y HA 0.341 4.891 4.550 -0.000 0.000 0.247 260 Y C 1.488 177.377 175.900 -0.018 0.000 1.151 260 Y CA 0.232 58.315 58.100 -0.029 0.000 1.238 260 Y CB 1.230 39.664 38.460 -0.044 0.000 1.179 260 Y HN 0.148 nan 8.280 nan 0.000 0.524 261 G N -0.136 108.697 108.800 0.056 0.000 2.175 261 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.244 261 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.244 261 G C 0.175 175.091 174.900 0.027 0.000 0.982 261 G CA 0.185 45.307 45.100 0.035 0.000 0.641 261 G HN 0.234 nan 8.290 nan 0.000 0.527 262 S N 0.622 116.335 115.700 0.022 0.000 2.576 262 S HA 0.557 5.027 4.470 -0.001 0.000 0.276 262 S C 0.851 175.424 174.600 -0.045 0.000 1.339 262 S CA -0.359 57.832 58.200 -0.015 0.000 1.039 262 S CB 1.299 64.465 63.200 -0.057 0.000 0.902 262 S HN 0.410 nan 8.310 nan 0.000 0.516 263 I N 2.306 122.853 120.570 -0.039 0.000 2.618 263 I HA 0.041 4.211 4.170 -0.001 0.000 0.284 263 I C -0.014 176.067 176.117 -0.061 0.000 1.146 263 I CA -0.377 60.895 61.300 -0.046 0.000 1.425 263 I CB 0.229 38.207 38.000 -0.037 0.000 1.383 263 I HN 0.275 nan 8.210 nan 0.000 0.562 264 V N 7.744 127.622 119.914 -0.059 0.000 2.508 264 V HA 0.209 4.329 4.120 -0.001 0.000 0.281 264 V C 0.284 176.358 176.094 -0.034 0.000 1.041 264 V CA -0.160 62.109 62.300 -0.052 0.000 1.016 264 V CB 1.140 32.937 31.823 -0.043 0.000 0.984 264 V HN 0.579 nan 8.190 nan 0.000 0.478 265 V N 1.696 121.597 119.914 -0.021 0.000 3.078 265 V HA 0.793 4.912 4.120 -0.001 0.000 0.311 265 V C -0.631 175.466 176.094 0.006 0.000 1.138 265 V CA -1.082 61.216 62.300 -0.004 0.000 1.007 265 V CB 2.104 33.926 31.823 -0.002 0.000 1.045 265 V HN 0.772 nan 8.190 nan 0.000 0.432 266 D N 0.656 121.082 120.400 0.042 0.000 2.511 266 D HA 0.345 4.984 4.640 -0.001 0.000 0.276 266 D C 0.611 176.954 176.300 0.071 0.000 1.220 266 D CA -0.733 53.317 54.000 0.083 0.000 1.077 266 D CB 0.270 41.161 40.800 0.152 0.000 1.126 266 D HN 0.344 nan 8.370 nan 0.000 0.583 267 F N -0.677 119.301 119.950 0.047 0.000 2.494 267 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 267 F C 2.199 178.019 175.800 0.034 0.000 1.106 267 F CA 0.818 58.840 58.000 0.036 0.000 1.452 267 F CB -0.083 38.931 39.000 0.023 0.000 1.085 267 F HN 0.126 nan 8.300 nan 0.000 0.569 268 S N -0.428 115.400 115.700 0.212 0.000 2.605 268 S HA 0.060 4.529 4.470 -0.001 0.000 0.217 268 S C 1.057 175.738 174.600 0.135 0.000 0.958 268 S CA 0.103 58.392 58.200 0.148 0.000 0.919 268 S CB -0.073 63.223 63.200 0.160 0.000 0.780 268 S HN 0.279 nan 8.310 nan 0.000 0.507 269 M N -0.227 119.445 119.600 0.120 0.000 2.872 269 M HA -0.186 4.294 4.480 -0.001 0.000 0.183 269 M C -0.291 176.153 176.300 0.240 0.000 0.631 269 M CA 1.011 56.390 55.300 0.132 0.000 0.672 269 M CB -2.209 30.445 32.600 0.089 0.000 2.432 269 M HN 0.283 nan 8.290 nan 0.000 0.376 270 K N 0.890 121.436 120.400 0.243 0.000 2.326 270 K HA 0.342 4.662 4.320 -0.001 0.000 0.275 270 K C 0.854 177.442 176.600 -0.021 0.000 1.018 270 K CA 0.160 56.521 56.287 0.124 0.000 0.962 270 K CB 0.841 33.400 32.500 0.098 0.000 0.953 270 K HN 0.067 nan 8.250 nan 0.000 0.475 271 T N 1.286 115.745 114.554 -0.159 0.000 2.849 271 T HA -0.001 4.349 4.350 -0.001 0.000 0.276 271 T C 1.379 176.004 174.700 -0.125 0.000 0.971 271 T CA -0.607 61.410 62.100 -0.138 0.000 0.949 271 T CB 0.750 69.495 68.868 -0.206 0.000 1.093 271 T HN 0.581 nan 8.240 nan 0.000 0.545 272 N N 0.018 118.665 118.700 -0.087 0.000 2.242 272 N HA -0.108 4.632 4.740 -0.001 0.000 0.191 272 N C -0.023 175.439 175.510 -0.078 0.000 1.005 272 N CA 0.815 53.824 53.050 -0.067 0.000 0.877 272 N CB -0.145 38.309 38.487 -0.055 0.000 0.983 272 N HN 0.260 nan 8.380 nan 0.000 0.439 273 V N 1.132 120.978 119.914 -0.114 0.000 2.487 273 V HA 0.237 4.356 4.120 -0.001 0.000 0.298 273 V C -0.054 175.949 176.094 -0.153 0.000 1.028 273 V CA -0.809 61.439 62.300 -0.087 0.000 0.860 273 V CB 1.725 33.533 31.823 -0.024 0.000 0.991 273 V HN 0.094 nan 8.190 nan 0.000 0.427 274 Q N 2.201 121.931 119.800 -0.118 0.000 2.286 274 Q HA 0.330 4.670 4.340 -0.001 0.000 0.290 274 Q C 1.318 177.164 176.000 -0.257 0.000 1.049 274 Q CA 1.338 57.034 55.803 -0.179 0.000 0.923 274 Q CB 0.626 29.343 28.738 -0.035 0.000 1.183 274 Q HN 1.211 nan 8.270 nan 0.000 0.383 275 G N 2.416 110.727 108.800 -0.814 0.000 2.179 275 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.260 275 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.260 275 G C -0.512 173.933 174.900 -0.757 0.000 0.977 275 G CA 0.247 44.757 45.100 -0.984 0.000 0.641 275 G HN 0.477 nan 8.290 nan 0.000 0.533 276 L N 0.733 121.404 121.223 -0.920 0.000 2.313 276 L HA 0.897 5.237 4.340 -0.001 0.000 0.283 276 L C -0.686 175.537 176.870 -1.078 0.000 1.013 276 L CA -1.481 52.852 54.840 -0.846 0.000 0.816 276 L CB 0.748 42.549 42.059 -0.430 0.000 1.236 276 L HN 0.046 nan 8.230 nan 0.000 0.419 277 F N 3.465 123.280 119.950 -0.225 0.000 2.603 277 F HA 0.892 5.419 4.527 -0.001 0.000 0.317 277 F C 0.091 175.822 175.800 -0.116 0.000 1.066 277 F CA -0.564 57.352 58.000 -0.139 0.000 0.941 277 F CB 1.938 40.867 39.000 -0.118 0.000 1.291 277 F HN 0.607 nan 8.300 nan 0.000 0.472 278 A N 0.893 123.780 122.820 0.112 0.000 2.454 278 A HA 0.996 5.316 4.320 -0.001 0.000 0.302 278 A C -1.578 176.037 177.584 0.051 0.000 1.079 278 A CA -0.568 51.496 52.037 0.045 0.000 0.731 278 A CB 1.621 20.623 19.000 0.003 0.000 1.299 278 A HN 1.347 nan 8.150 nan 0.000 0.413 279 A N 0.160 123.002 122.820 0.036 0.000 2.547 279 A HA 0.970 5.290 4.320 -0.001 0.000 0.297 279 A C 0.250 177.855 177.584 0.035 0.000 1.056 279 A CA 0.356 52.413 52.037 0.033 0.000 0.688 279 A CB 0.881 19.902 19.000 0.035 0.000 1.282 279 A HN 2.923 nan 8.150 nan 0.000 0.400 280 G N 1.048 109.869 108.800 0.035 0.000 2.500 280 G HA2 0.000 3.960 3.960 -0.001 0.000 0.209 280 G HA3 0.000 3.960 3.960 -0.001 0.000 0.209 280 G C -0.001 174.918 174.900 0.031 0.000 1.283 280 G CA 0.421 45.547 45.100 0.044 0.000 0.960 280 G HN 0.774 nan 8.290 nan 0.000 0.528 281 D N -0.416 120.012 120.400 0.046 0.000 2.311 281 D HA -0.045 4.595 4.640 -0.001 0.000 0.212 281 D C 2.307 178.631 176.300 0.040 0.000 0.972 281 D CA 0.948 54.967 54.000 0.032 0.000 0.887 281 D CB -0.008 40.856 40.800 0.106 0.000 0.915 281 D HN 0.373 nan 8.370 nan 0.000 0.497 282 I N 0.901 121.502 120.570 0.052 0.000 2.454 282 I HA -0.153 4.017 4.170 -0.001 0.000 0.254 282 I C 0.661 176.781 176.117 0.005 0.000 1.156 282 I CA 0.778 62.103 61.300 0.043 0.000 1.433 282 I CB -0.094 37.926 38.000 0.033 0.000 1.082 282 I HN -0.079 nan 8.210 nan 0.000 0.432 283 R N 0.975 121.466 120.500 -0.014 0.000 2.596 283 R HA 0.500 4.840 4.340 -0.001 0.000 0.267 283 R C 0.157 176.406 176.300 -0.084 0.000 1.026 283 R CA -0.700 55.376 56.100 -0.041 0.000 1.087 283 R CB -0.222 30.062 30.300 -0.026 0.000 1.132 283 R HN 0.257 nan 8.270 nan 0.000 0.531 284 I N -1.217 119.273 120.570 -0.134 0.000 2.815 284 I HA 0.089 4.259 4.170 -0.001 0.000 0.291 284 I C -0.666 175.315 176.117 -0.226 0.000 1.209 284 I CA -0.226 60.893 61.300 -0.301 0.000 1.431 284 I CB -0.318 37.440 38.000 -0.403 0.000 1.351 284 I HN 0.811 nan 8.210 nan 0.000 0.585 285 F N 1.923 121.841 119.950 -0.053 0.000 3.006 285 F HA -0.242 4.285 4.527 -0.001 0.000 0.289 285 F C 1.287 177.033 175.800 -0.090 0.000 0.772 285 F CA 0.561 58.517 58.000 -0.074 0.000 1.162 285 F CB -2.152 36.801 39.000 -0.080 0.000 1.382 285 F HN 0.833 nan 8.300 nan 0.000 0.406 286 A N 0.308 123.123 122.820 -0.008 0.000 2.548 286 A HA 0.372 4.691 4.320 -0.001 0.000 0.247 286 A C -0.809 176.749 177.584 -0.044 0.000 1.067 286 A CA -0.445 51.576 52.037 -0.026 0.000 0.757 286 A CB -0.023 18.944 19.000 -0.056 0.000 0.996 286 A HN 0.138 nan 8.150 nan 0.000 0.504 287 P HA -0.008 nan 4.420 nan 0.000 0.233 287 P C -0.302 176.956 177.300 -0.071 0.000 1.167 287 P CA 0.463 63.534 63.100 -0.049 0.000 0.770 287 P CB 0.041 31.723 31.700 -0.030 0.000 0.837 288 K N -1.063 119.303 120.400 -0.057 0.000 3.241 288 K HA -0.111 4.209 4.320 -0.001 0.000 0.270 288 K C -0.428 176.170 176.600 -0.004 0.000 1.118 288 K CA 0.338 56.596 56.287 -0.049 0.000 0.792 288 K CB -1.738 30.695 32.500 -0.111 0.000 1.283 288 K HN 0.288 nan 8.250 nan 0.000 0.480 289 Q N -0.403 119.414 119.800 0.027 0.000 2.421 289 Q HA 0.302 4.641 4.340 -0.001 0.000 0.280 289 Q C 1.198 177.266 176.000 0.113 0.000 1.085 289 Q CA -0.604 55.234 55.803 0.058 0.000 0.807 289 Q CB 2.187 30.952 28.738 0.046 0.000 1.405 289 Q HN -0.004 nan 8.270 nan 0.000 0.419 290 V N 0.953 120.964 119.914 0.162 0.000 2.343 290 V HA -0.171 3.948 4.120 -0.001 0.000 0.247 290 V C 2.019 178.367 176.094 0.422 0.000 1.051 290 V CA 1.883 64.332 62.300 0.248 0.000 1.036 290 V CB -0.211 31.738 31.823 0.209 0.000 0.654 290 V HN 0.633 nan 8.190 nan 0.000 0.451 291 V N -1.017 119.175 119.914 0.464 0.000 2.515 291 V HA -0.247 3.872 4.120 -0.001 0.000 0.250 291 V C 2.338 178.559 176.094 0.211 0.000 1.058 291 V CA 2.406 64.936 62.300 0.384 0.000 1.064 291 V CB -0.255 31.619 31.823 0.086 0.000 0.675 291 V HN 0.732 nan 8.190 nan 0.000 0.461 292 C N 0.077 119.466 119.300 0.149 0.000 2.457 292 C HA 0.051 4.510 4.460 -0.001 0.000 0.278 292 C C 2.995 178.044 174.990 0.098 0.000 1.309 292 C CA 0.840 59.912 59.018 0.090 0.000 1.735 292 C CB -1.284 26.489 27.740 0.054 0.000 1.992 292 C HN 0.694 nan 8.230 nan 0.000 0.493 293 A N 0.504 123.402 122.820 0.130 0.000 1.897 293 A HA 0.179 4.499 4.320 -0.001 0.000 0.215 293 A C 2.354 180.031 177.584 0.155 0.000 1.181 293 A CA 1.762 53.870 52.037 0.119 0.000 0.620 293 A CB -0.863 18.207 19.000 0.117 0.000 0.821 293 A HN 0.522 nan 8.150 nan 0.000 0.443 294 A N -0.463 122.506 122.820 0.248 0.000 1.902 294 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 294 A C 2.499 180.169 177.584 0.143 0.000 1.181 294 A CA 2.273 54.487 52.037 0.294 0.000 0.623 294 A CB -1.002 18.294 19.000 0.493 0.000 0.818 294 A HN 0.625 nan 8.150 nan 0.000 0.443 295 S N -0.066 115.693 115.700 0.099 0.000 2.348 295 S HA -0.223 4.246 4.470 -0.001 0.000 0.221 295 S C 1.698 176.280 174.600 -0.031 0.000 1.033 295 S CA 1.876 60.080 58.200 0.006 0.000 1.010 295 S CB -0.611 62.598 63.200 0.015 0.000 0.891 295 S HN 0.539 nan 8.310 nan 0.000 0.442 296 D N 0.919 121.323 120.400 0.006 0.000 2.133 296 D HA -0.058 4.581 4.640 -0.001 0.000 0.195 296 D C 2.084 178.371 176.300 -0.021 0.000 0.997 296 D CA 1.417 55.414 54.000 -0.004 0.000 0.840 296 D CB -1.135 39.676 40.800 0.019 0.000 0.947 296 D HN 0.552 nan 8.370 nan 0.000 0.452 297 G N 0.633 109.436 108.800 0.005 0.000 2.459 297 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 297 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 297 G C 1.736 176.589 174.900 -0.078 0.000 1.183 297 G CA 1.570 46.672 45.100 0.004 0.000 0.776 297 G HN 0.421 nan 8.290 nan 0.000 0.552 298 A N 0.356 123.064 122.820 -0.187 0.000 1.873 298 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 298 A C 2.634 179.979 177.584 -0.398 0.000 1.193 298 A CA 3.122 54.818 52.037 -0.567 0.000 0.629 298 A CB -1.350 17.078 19.000 -0.953 0.000 0.826 298 A HN 0.575 nan 8.150 nan 0.000 0.447 299 T N -1.317 113.089 114.554 -0.247 0.000 2.867 299 T HA 0.055 4.404 4.350 -0.001 0.000 0.268 299 T C 1.872 176.488 174.700 -0.140 0.000 1.057 299 T CA 1.950 63.954 62.100 -0.160 0.000 1.136 299 T CB -0.461 68.359 68.868 -0.080 0.000 0.874 299 T HN 0.588 nan 8.240 nan 0.000 0.466 300 A N 1.150 123.890 122.820 -0.132 0.000 1.930 300 A HA 0.396 4.715 4.320 -0.001 0.000 0.217 300 A C 2.816 180.214 177.584 -0.310 0.000 1.175 300 A CA 1.745 53.667 52.037 -0.191 0.000 0.627 300 A CB -1.343 17.610 19.000 -0.079 0.000 0.815 300 A HN 0.769 nan 8.150 nan 0.000 0.443 301 A N -0.296 122.413 122.820 -0.184 0.000 1.930 301 A HA 0.004 4.324 4.320 -0.001 0.000 0.217 301 A C 2.117 179.622 177.584 -0.132 0.000 1.175 301 A CA 1.410 53.368 52.037 -0.132 0.000 0.627 301 A CB -0.539 18.454 19.000 -0.011 0.000 0.815 301 A HN 0.461 nan 8.150 nan 0.000 0.443 302 L N -0.541 120.606 121.223 -0.126 0.000 2.141 302 L HA -0.106 4.233 4.340 -0.001 0.000 0.209 302 L C 2.679 179.487 176.870 -0.103 0.000 1.094 302 L CA 1.199 55.995 54.840 -0.074 0.000 0.763 302 L CB -0.253 41.770 42.059 -0.060 0.000 0.908 302 L HN 0.289 nan 8.230 nan 0.000 0.437 303 S N -0.262 115.307 115.700 -0.217 0.000 2.406 303 S HA -0.087 4.383 4.470 -0.001 0.000 0.228 303 S C 2.129 176.485 174.600 -0.407 0.000 1.020 303 S CA 1.257 59.292 58.200 -0.276 0.000 0.965 303 S CB -0.366 62.604 63.200 -0.384 0.000 0.798 303 S HN 0.402 nan 8.310 nan 0.000 0.488 304 V N 1.560 121.131 119.914 -0.572 0.000 2.323 304 V HA -0.040 4.080 4.120 -0.001 0.000 0.244 304 V C 2.066 178.177 176.094 0.028 0.000 1.041 304 V CA 1.705 63.808 62.300 -0.329 0.000 1.025 304 V CB -0.667 30.977 31.823 -0.298 0.000 0.656 304 V HN 0.349 nan 8.190 nan 0.000 0.451 305 I N 0.388 120.956 120.570 -0.003 0.000 2.151 305 I HA -0.310 3.860 4.170 -0.001 0.000 0.243 305 I C 2.855 179.044 176.117 0.120 0.000 1.080 305 I CA 2.085 63.421 61.300 0.059 0.000 1.339 305 I CB -0.244 37.774 38.000 0.030 0.000 1.039 305 I HN 0.382 nan 8.210 nan 0.000 0.409 306 S N -0.310 115.474 115.700 0.140 0.000 2.370 306 S HA -0.265 4.205 4.470 -0.001 0.000 0.226 306 S C 1.937 176.800 174.600 0.438 0.000 1.033 306 S CA 1.546 59.897 58.200 0.251 0.000 1.011 306 S CB -0.539 62.813 63.200 0.253 0.000 0.852 306 S HN 0.489 nan 8.310 nan 0.000 0.457 307 Y N 2.098 122.557 120.300 0.264 0.000 2.200 307 Y HA -0.015 4.534 4.550 -0.001 0.000 0.290 307 Y C 1.830 177.963 175.900 0.389 0.000 1.137 307 Y CA 1.212 59.515 58.100 0.338 0.000 1.163 307 Y CB -0.340 38.298 38.460 0.298 0.000 0.988 307 Y HN 0.128 nan 8.280 nan 0.000 0.518 308 L N -0.056 121.328 121.223 0.269 0.000 2.201 308 L HA -0.154 4.186 4.340 -0.001 0.000 0.212 308 L C 2.190 179.115 176.870 0.093 0.000 1.105 308 L CA 1.328 56.263 54.840 0.157 0.000 0.775 308 L CB -0.425 41.748 42.059 0.189 0.000 0.913 308 L HN 0.264 nan 8.230 nan 0.000 0.440 309 E N -0.814 119.446 120.200 0.100 0.000 2.072 309 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 309 E C 2.090 178.656 176.600 -0.056 0.000 0.985 309 E CA 0.807 57.212 56.400 0.008 0.000 0.801 309 E CB 0.033 29.718 29.700 -0.025 0.000 0.750 309 E HN 0.492 nan 8.360 nan 0.000 0.452 310 H N -1.011 118.034 119.070 -0.041 0.000 2.521 310 H HA 0.023 4.578 4.556 -0.001 0.000 0.286 310 H C 0.287 175.327 175.328 -0.481 0.000 1.034 310 H CA 0.962 56.898 56.048 -0.187 0.000 1.278 310 H CB 0.266 29.983 29.762 -0.075 0.000 1.386 310 H HN 0.177 nan 8.280 nan 0.000 0.567 311 H N 0.000 119.004 119.070 -0.109 0.000 2.539 311 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 311 H CA 0.000 55.942 56.048 -0.177 0.000 1.023 311 H CB 0.000 29.456 29.762 -0.510 0.000 1.292 311 H HN 0.000 nan 8.280 nan 0.000 0.496