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 3mma_1_E DATA FIRST_RESID 4 DATA SEQUENCE EGVKTDFGPP YFRDLLHPVI AKNYGKWKYH EVVKPGVIKR VAESGDVIYV DATA SEQUENCE VRFGTPRLLS IYTVRELCDI ADKYSDGYLR WTSRNNVEFF VTDESKIDDL DATA SEQUENCE INEVQERVGF PCGGTWDAVK GEYGLSNIVH TQGWIHCHTP AIDASGIVKA DATA SEQUENCE VMDELYEYFT DHKLPAMCRI SLACCANMCG AVHASDIAIV GIHRTPPIPN DATA SEQUENCE DEAIRKTcEI PSTVAACPTG ALKPDMKNKT IKVDVEKCMY CGNCYTMcPG DATA SEQUENCE MPLFDPENDG AAIMVGGKLS EARRMPELSK VVVPWVPNEP PRWPTLVKYV DATA SEQUENCE KQILEAWAAN ANKHERLIEW VDRIGWERFF ELTGLEFTQH LIDDYRITPY DATA SEQUENCE FYSEFRASTQ FKW 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.600 176.600 0.000 0.000 1.382 4 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 4 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 5 G N 1.264 110.065 108.800 0.002 0.000 2.731 5 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.686 5 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.686 5 G C -0.397 174.509 174.900 0.010 0.000 1.395 5 G CA -0.254 44.850 45.100 0.008 0.000 0.870 5 G HN 0.569 nan 8.290 nan 0.000 0.591 6 V N 2.775 122.699 119.914 0.017 0.000 2.458 6 V HA 0.089 4.209 4.120 -0.001 0.000 0.287 6 V C 1.371 177.491 176.094 0.044 0.000 1.009 6 V CA 0.530 62.845 62.300 0.026 0.000 1.091 6 V CB 0.390 32.235 31.823 0.036 0.000 0.960 6 V HN 0.642 nan 8.190 nan 0.000 0.476 7 K N 4.061 124.479 120.400 0.029 0.000 2.401 7 K HA 0.344 4.663 4.320 -0.001 0.000 0.278 7 K C 0.522 177.241 176.600 0.199 0.000 1.018 7 K CA 0.074 56.392 56.287 0.052 0.000 0.981 7 K CB 0.597 33.057 32.500 -0.066 0.000 0.933 7 K HN 0.941 nan 8.250 nan 0.000 0.477 8 T N -1.851 112.854 114.554 0.253 0.000 2.804 8 T HA 0.235 4.585 4.350 -0.001 0.000 0.290 8 T C -0.587 174.279 174.700 0.277 0.000 1.099 8 T CA -0.970 61.306 62.100 0.293 0.000 1.011 8 T CB 1.314 70.257 68.868 0.126 0.000 1.291 8 T HN 0.678 nan 8.240 nan 0.000 0.523 9 D N 0.095 120.535 120.400 0.068 0.000 2.723 9 D HA -0.145 4.494 4.640 -0.001 0.000 0.236 9 D C 0.186 176.522 176.300 0.061 0.000 1.138 9 D CA 1.122 55.124 54.000 0.004 0.000 0.676 9 D CB -1.420 39.404 40.800 0.039 0.000 1.069 9 D HN 0.680 nan 8.370 nan 0.000 0.430 10 F N -1.391 118.570 119.950 0.017 0.000 2.727 10 F HA 0.434 4.960 4.527 -0.001 0.000 0.302 10 F C 1.395 177.214 175.800 0.031 0.000 1.107 10 F CA 0.521 58.532 58.000 0.019 0.000 1.277 10 F CB 0.218 39.227 39.000 0.015 0.000 1.079 10 F HN 0.210 nan 8.300 nan 0.000 0.594 11 G N 1.860 110.400 108.800 -0.434 0.000 2.741 11 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.222 11 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.222 11 G C -2.552 172.293 174.900 -0.091 0.000 1.364 11 G CA -0.690 44.279 45.100 -0.218 0.000 0.866 11 G HN 0.376 nan 8.290 nan 0.000 0.555 12 P HA 0.426 nan 4.420 nan 0.000 0.273 12 P C -2.301 175.104 177.300 0.176 0.000 1.250 12 P CA -0.820 62.335 63.100 0.092 0.000 0.793 12 P CB -0.613 31.140 31.700 0.089 0.000 1.011 13 P HA 0.050 nan 4.420 nan 0.000 0.269 13 P C -0.640 176.813 177.300 0.254 0.000 1.215 13 P CA 0.087 63.309 63.100 0.203 0.000 0.780 13 P CB -0.045 31.756 31.700 0.168 0.000 0.898 14 Y N 3.191 123.535 120.300 0.073 0.000 2.537 14 Y HA 0.070 4.619 4.550 -0.001 0.000 0.339 14 Y C 1.346 177.223 175.900 -0.039 0.000 1.066 14 Y CA -0.882 57.221 58.100 0.005 0.000 1.357 14 Y CB -0.408 37.992 38.460 -0.100 0.000 1.175 14 Y HN 0.379 nan 8.280 nan 0.000 0.525 15 F N 3.186 123.015 119.950 -0.202 0.000 2.192 15 F HA -0.219 4.307 4.527 -0.001 0.000 0.301 15 F C 2.011 177.669 175.800 -0.236 0.000 1.079 15 F CA 1.751 59.653 58.000 -0.163 0.000 1.303 15 F CB -0.534 38.391 39.000 -0.125 0.000 1.024 15 F HN 0.446 nan 8.300 nan 0.000 0.494 16 R N 0.506 120.133 120.500 -1.455 0.000 2.115 16 R HA -0.127 4.213 4.340 -0.001 0.000 0.230 16 R C 1.455 177.526 176.300 -0.381 0.000 1.111 16 R CA 1.533 57.037 56.100 -0.993 0.000 0.976 16 R CB -0.425 29.064 30.300 -1.352 0.000 0.870 16 R HN 0.288 nan 8.270 nan 0.000 0.445 17 D N 0.069 120.331 120.400 -0.230 0.000 2.269 17 D HA -0.085 4.555 4.640 -0.001 0.000 0.208 17 D C 0.968 177.330 176.300 0.104 0.000 0.963 17 D CA 0.929 54.924 54.000 -0.008 0.000 0.864 17 D CB 0.203 41.045 40.800 0.070 0.000 0.936 17 D HN 0.270 nan 8.370 nan 0.000 0.505 18 L N 0.284 121.576 121.223 0.114 0.000 2.741 18 L HA 0.237 4.576 4.340 -0.001 0.000 0.237 18 L C 0.197 177.230 176.870 0.271 0.000 1.178 18 L CA -0.151 54.871 54.840 0.302 0.000 0.973 18 L CB 0.177 42.391 42.059 0.258 0.000 1.255 18 L HN -0.184 nan 8.230 nan 0.000 0.498 19 L N -0.378 120.838 121.223 -0.012 0.000 2.334 19 L HA 0.275 4.615 4.340 -0.001 0.000 0.277 19 L C 0.657 177.019 176.870 -0.846 0.000 1.075 19 L CA -0.615 54.094 54.840 -0.218 0.000 0.804 19 L CB 0.720 42.715 42.059 -0.108 0.000 1.174 19 L HN 0.109 nan 8.230 nan 0.000 0.438 20 H N 4.449 122.975 119.070 -0.906 0.000 2.964 20 H HA 0.030 4.585 4.556 -0.001 0.000 0.328 20 H C -1.932 173.109 175.328 -0.480 0.000 1.030 20 H CA -1.148 54.355 56.048 -0.907 0.000 1.445 20 H CB 1.605 31.136 29.762 -0.386 0.000 1.449 20 H HN 0.359 nan 8.280 nan 0.000 0.581 21 P HA -0.232 nan 4.420 nan 0.000 0.217 21 P C 1.787 179.024 177.300 -0.105 0.000 1.158 21 P CA 1.254 64.167 63.100 -0.312 0.000 0.887 21 P CB 0.211 31.739 31.700 -0.286 0.000 0.792 22 V N -0.983 118.970 119.914 0.065 0.000 2.407 22 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 22 V C 2.348 178.516 176.094 0.124 0.000 1.055 22 V CA 1.597 63.991 62.300 0.157 0.000 1.049 22 V CB -1.023 30.973 31.823 0.287 0.000 0.662 22 V HN 0.077 nan 8.190 nan 0.000 0.455 23 I N 0.110 120.781 120.570 0.168 0.000 2.286 23 I HA -0.158 4.011 4.170 -0.001 0.000 0.245 23 I C 2.614 178.810 176.117 0.132 0.000 1.104 23 I CA 1.264 62.664 61.300 0.166 0.000 1.397 23 I CB -0.471 37.510 38.000 -0.032 0.000 1.072 23 I HN 0.264 nan 8.210 nan 0.000 0.417 24 A N 0.575 123.407 122.820 0.021 0.000 1.902 24 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 24 A C 2.389 179.967 177.584 -0.011 0.000 1.181 24 A CA 1.837 53.870 52.037 -0.006 0.000 0.623 24 A CB -0.499 18.436 19.000 -0.109 0.000 0.818 24 A HN 0.328 nan 8.150 nan 0.000 0.443 25 K N -0.489 119.882 120.400 -0.049 0.000 2.057 25 K HA -0.093 4.227 4.320 -0.001 0.000 0.206 25 K C 0.574 177.096 176.600 -0.131 0.000 1.050 25 K CA 1.369 57.608 56.287 -0.079 0.000 0.935 25 K CB -0.136 32.316 32.500 -0.081 0.000 0.715 25 K HN 0.408 nan 8.250 nan 0.000 0.439 26 N N 0.441 119.001 118.700 -0.233 0.000 2.295 26 N HA -0.050 4.689 4.740 -0.001 0.000 0.221 26 N C -0.690 174.437 175.510 -0.638 0.000 1.129 26 N CA -0.071 52.647 53.050 -0.553 0.000 0.836 26 N CB 0.069 37.998 38.487 -0.930 0.000 1.040 26 N HN 0.179 nan 8.380 nan 0.000 0.494 27 Y N 1.339 121.461 120.300 -0.298 0.000 2.811 27 Y HA 0.014 4.563 4.550 -0.001 0.000 0.334 27 Y C 1.679 177.506 175.900 -0.122 0.000 1.247 27 Y CA 0.991 59.037 58.100 -0.089 0.000 1.526 27 Y CB 0.401 38.855 38.460 -0.010 0.000 1.284 27 Y HN 0.408 nan 8.280 nan 0.000 0.586 28 G N 4.430 113.075 108.800 -0.258 0.000 2.337 28 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.290 28 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.290 28 G C 0.171 175.014 174.900 -0.094 0.000 1.003 28 G CA 0.807 45.844 45.100 -0.105 0.000 0.825 28 G HN 0.634 nan 8.290 nan 0.000 0.509 29 K N -1.043 119.171 120.400 -0.309 0.000 3.262 29 K HA 0.304 4.624 4.320 -0.001 0.000 0.166 29 K C -0.761 175.551 176.600 -0.481 0.000 1.091 29 K CA -0.595 55.507 56.287 -0.308 0.000 0.798 29 K CB 0.652 32.987 32.500 -0.276 0.000 0.953 29 K HN 0.318 nan 8.250 nan 0.000 0.588 30 W N 0.508 121.771 121.300 -0.061 0.000 2.639 30 W HA 0.426 5.085 4.660 -0.001 0.000 0.347 30 W C 1.249 177.747 176.519 -0.035 0.000 1.067 30 W CA -0.777 56.523 57.345 -0.074 0.000 1.218 30 W CB 1.303 30.703 29.460 -0.100 0.000 1.393 30 W HN 0.075 nan 8.180 nan 0.000 0.557 31 K N 0.607 121.130 120.400 0.204 0.000 2.108 31 K HA 0.079 4.398 4.320 -0.001 0.000 0.204 31 K C -0.635 176.147 176.600 0.304 0.000 1.036 31 K CA 0.875 57.288 56.287 0.209 0.000 0.965 31 K CB 0.303 32.937 32.500 0.223 0.000 0.804 31 K HN 0.544 nan 8.250 nan 0.000 0.454 32 Y N -1.183 119.182 120.300 0.109 0.000 2.641 32 Y HA 0.334 4.883 4.550 -0.001 0.000 0.333 32 Y C -1.123 174.811 175.900 0.056 0.000 1.174 32 Y CA -1.533 56.610 58.100 0.072 0.000 1.057 32 Y CB 0.476 38.942 38.460 0.010 0.000 1.322 32 Y HN 0.049 nan 8.280 nan 0.000 0.457 33 H N 0.615 119.692 119.070 0.012 0.000 2.567 33 H HA 0.750 5.305 4.556 -0.001 0.000 0.345 33 H C -1.540 173.801 175.328 0.022 0.000 1.169 33 H CA -0.850 55.131 56.048 -0.112 0.000 1.227 33 H CB 2.541 32.199 29.762 -0.174 0.000 1.607 33 H HN 0.930 nan 8.280 nan 0.000 0.534 34 E N 1.967 122.045 120.200 -0.204 0.000 2.287 34 E HA 0.210 4.559 4.350 -0.001 0.000 0.274 34 E C -1.187 175.361 176.600 -0.087 0.000 0.896 34 E CA -0.800 55.493 56.400 -0.179 0.000 0.788 34 E CB 2.947 32.636 29.700 -0.018 0.000 1.244 34 E HN 0.416 nan 8.360 nan 0.000 0.408 35 V N 4.460 124.319 119.914 -0.093 0.000 2.387 35 V HA 0.006 4.126 4.120 -0.001 0.000 0.260 35 V C 1.407 177.487 176.094 -0.023 0.000 1.054 35 V CA 0.017 62.293 62.300 -0.041 0.000 0.967 35 V CB 0.483 32.288 31.823 -0.030 0.000 1.036 35 V HN 0.583 nan 8.190 nan 0.000 0.481 36 V N 4.506 124.416 119.914 -0.006 0.000 2.221 36 V HA -0.082 4.038 4.120 -0.001 0.000 0.242 36 V C 0.967 177.031 176.094 -0.051 0.000 1.041 36 V CA 1.876 64.174 62.300 -0.004 0.000 0.995 36 V CB -0.576 31.264 31.823 0.029 0.000 0.635 36 V HN 1.039 nan 8.190 nan 0.000 0.448 37 K N -0.184 120.162 120.400 -0.089 0.000 2.283 37 K HA 0.526 4.846 4.320 -0.001 0.000 0.257 37 K C -3.218 173.244 176.600 -0.231 0.000 1.066 37 K CA -2.135 54.057 56.287 -0.160 0.000 0.891 37 K CB 1.055 33.464 32.500 -0.152 0.000 1.438 37 K HN -0.070 nan 8.250 nan 0.000 0.464 38 P HA 0.102 nan 4.420 nan 0.000 0.271 38 P C 0.355 177.489 177.300 -0.278 0.000 1.226 38 P CA 0.902 63.721 63.100 -0.469 0.000 0.765 38 P CB 0.757 32.055 31.700 -0.670 0.000 0.835 39 G N 1.597 110.260 108.800 -0.229 0.000 2.217 39 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.246 39 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.246 39 G C -0.172 174.555 174.900 -0.288 0.000 0.990 39 G CA -0.137 44.778 45.100 -0.308 0.000 0.627 39 G HN 0.543 nan 8.290 nan 0.000 0.522 40 V N 2.308 122.104 119.914 -0.196 0.000 2.409 40 V HA 0.660 4.779 4.120 -0.001 0.000 0.291 40 V C 0.158 176.211 176.094 -0.068 0.000 1.020 40 V CA -0.660 61.565 62.300 -0.125 0.000 0.848 40 V CB 1.630 33.396 31.823 -0.095 0.000 0.990 40 V HN 0.316 nan 8.190 nan 0.000 0.430 41 I N 4.586 125.123 120.570 -0.056 0.000 2.465 41 I HA 0.511 4.681 4.170 -0.001 0.000 0.291 41 I C -0.181 175.918 176.117 -0.030 0.000 1.014 41 I CA -0.741 60.527 61.300 -0.053 0.000 1.093 41 I CB 2.065 39.990 38.000 -0.125 0.000 1.267 41 I HN 0.521 nan 8.210 nan 0.000 0.431 42 K N 6.530 126.898 120.400 -0.054 0.000 2.138 42 K HA 0.589 4.908 4.320 -0.001 0.000 0.263 42 K C -0.832 175.612 176.600 -0.261 0.000 0.965 42 K CA -0.655 55.501 56.287 -0.219 0.000 0.868 42 K CB 1.302 33.670 32.500 -0.221 0.000 1.083 42 K HN 0.585 nan 8.250 nan 0.000 0.443 43 R N 2.750 123.043 120.500 -0.346 0.000 2.483 43 R HA 0.304 4.643 4.340 -0.001 0.000 0.303 43 R C -1.245 174.943 176.300 -0.187 0.000 0.987 43 R CA -0.802 55.104 56.100 -0.323 0.000 0.881 43 R CB 1.956 31.926 30.300 -0.549 0.000 1.177 43 R HN 0.302 nan 8.270 nan 0.000 0.451 44 V N 2.427 122.178 119.914 -0.271 0.000 2.407 44 V HA 0.546 4.665 4.120 -0.001 0.000 0.278 44 V C 0.545 176.655 176.094 0.026 0.000 1.037 44 V CA -0.865 61.293 62.300 -0.236 0.000 0.900 44 V CB 1.322 32.763 31.823 -0.638 0.000 0.983 44 V HN 0.871 nan 8.190 nan 0.000 0.459 45 A N 3.047 125.895 122.820 0.047 0.000 2.286 45 A HA 0.481 4.800 4.320 -0.001 0.000 0.286 45 A C 0.959 178.489 177.584 -0.089 0.000 1.097 45 A CA -0.414 51.564 52.037 -0.099 0.000 0.821 45 A CB 0.309 19.094 19.000 -0.359 0.000 1.076 45 A HN 0.922 nan 8.150 nan 0.000 0.490 46 E N 0.337 120.466 120.200 -0.117 0.000 2.265 46 E HA -0.163 4.186 4.350 -0.001 0.000 0.196 46 E C 1.979 178.539 176.600 -0.068 0.000 0.996 46 E CA 1.437 57.800 56.400 -0.061 0.000 0.832 46 E CB -0.053 29.609 29.700 -0.063 0.000 0.756 46 E HN 0.807 nan 8.360 nan 0.000 0.491 47 S N -0.950 114.683 115.700 -0.112 0.000 2.481 47 S HA 0.036 4.506 4.470 -0.001 0.000 0.231 47 S C 1.733 176.300 174.600 -0.055 0.000 0.996 47 S CA 0.710 58.858 58.200 -0.087 0.000 0.942 47 S CB 0.280 63.411 63.200 -0.115 0.000 0.768 47 S HN 0.384 nan 8.310 nan 0.000 0.520 48 G N 0.607 109.375 108.800 -0.052 0.000 2.195 48 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.224 48 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.224 48 G C -0.421 174.462 174.900 -0.029 0.000 0.990 48 G CA -0.027 45.058 45.100 -0.025 0.000 0.639 48 G HN 0.542 nan 8.290 nan 0.000 0.514 49 D N 0.460 120.833 120.400 -0.045 0.000 2.443 49 D HA 0.429 5.069 4.640 -0.001 0.000 0.239 49 D C 0.363 176.655 176.300 -0.014 0.000 1.136 49 D CA 0.456 54.441 54.000 -0.024 0.000 0.879 49 D CB 1.857 42.636 40.800 -0.036 0.000 1.195 49 D HN 0.198 nan 8.370 nan 0.000 0.443 50 V N 3.667 123.572 119.914 -0.015 0.000 2.444 50 V HA 0.434 4.554 4.120 -0.001 0.000 0.294 50 V C 0.114 176.144 176.094 -0.107 0.000 1.022 50 V CA -0.766 61.473 62.300 -0.102 0.000 0.850 50 V CB 1.808 33.538 31.823 -0.155 0.000 0.992 50 V HN 0.394 nan 8.190 nan 0.000 0.426 51 I N 4.293 124.769 120.570 -0.158 0.000 2.545 51 I HA 0.561 4.731 4.170 -0.001 0.000 0.292 51 I C -1.473 174.490 176.117 -0.257 0.000 1.040 51 I CA -0.666 60.570 61.300 -0.108 0.000 1.068 51 I CB 2.181 40.193 38.000 0.020 0.000 1.251 51 I HN 0.574 nan 8.210 nan 0.000 0.424 52 Y N 6.238 126.554 120.300 0.027 0.000 2.385 52 Y HA 0.424 4.974 4.550 -0.001 0.000 0.341 52 Y C -0.075 175.842 175.900 0.028 0.000 0.965 52 Y CA -0.730 57.373 58.100 0.004 0.000 1.180 52 Y CB 1.354 39.816 38.460 0.002 0.000 1.139 52 Y HN 0.145 nan 8.280 nan 0.000 0.502 53 V N 5.051 125.028 119.914 0.104 0.000 2.530 53 V HA 0.311 4.431 4.120 -0.001 0.000 0.282 53 V C -0.142 175.938 176.094 -0.022 0.000 1.048 53 V CA -0.695 61.642 62.300 0.062 0.000 0.997 53 V CB 0.957 32.780 31.823 0.000 0.000 0.987 53 V HN 0.473 nan 8.190 nan 0.000 0.477 54 V N 5.549 125.428 119.914 -0.058 0.000 2.409 54 V HA 0.489 4.608 4.120 -0.001 0.000 0.290 54 V C -0.008 175.883 176.094 -0.338 0.000 1.017 54 V CA -0.734 61.458 62.300 -0.181 0.000 0.841 54 V CB 1.463 33.242 31.823 -0.073 0.000 1.003 54 V HN 0.881 nan 8.190 nan 0.000 0.426 55 R N 3.687 123.872 120.500 -0.526 0.000 2.407 55 R HA 0.762 5.102 4.340 -0.001 0.000 0.303 55 R C -1.703 174.217 176.300 -0.633 0.000 0.981 55 R CA -0.354 55.496 56.100 -0.416 0.000 0.905 55 R CB 1.126 31.276 30.300 -0.250 0.000 1.099 55 R HN 0.553 nan 8.270 nan 0.000 0.459 56 F N 0.704 120.725 119.950 0.119 0.000 2.576 56 F HA 0.404 4.931 4.527 -0.001 0.000 0.313 56 F C 0.773 176.732 175.800 0.265 0.000 1.078 56 F CA -0.977 57.171 58.000 0.246 0.000 0.921 56 F CB 2.006 41.175 39.000 0.281 0.000 1.232 56 F HN 0.608 nan 8.300 nan 0.000 0.459 57 G N 0.761 109.870 108.800 0.516 0.000 2.406 57 G HA2 0.475 4.434 3.960 -0.001 0.000 0.251 57 G HA3 0.475 4.434 3.960 -0.001 0.000 0.251 57 G C -0.371 174.361 174.900 -0.281 0.000 1.271 57 G CA -0.137 44.984 45.100 0.035 0.000 0.859 57 G HN 0.756 nan 8.290 nan 0.000 0.540 58 T N -0.109 114.272 114.554 -0.288 0.000 2.916 58 T HA 0.651 5.001 4.350 -0.001 0.000 0.292 58 T C -1.851 172.686 174.700 -0.272 0.000 1.055 58 T CA -1.726 60.045 62.100 -0.548 0.000 1.009 58 T CB 2.904 71.708 68.868 -0.106 0.000 1.118 58 T HN 0.212 nan 8.240 nan 0.000 0.497 59 P HA 0.114 nan 4.420 nan 0.000 0.245 59 P C 0.944 178.310 177.300 0.111 0.000 1.212 59 P CA 0.089 63.167 63.100 -0.035 0.000 0.774 59 P CB 0.007 31.706 31.700 -0.001 0.000 0.999 60 R N -2.141 118.430 120.500 0.119 0.000 1.238 60 R HA -0.233 4.107 4.340 -0.001 0.000 0.031 60 R C 0.194 176.547 176.300 0.088 0.000 0.958 60 R CA 1.252 57.420 56.100 0.114 0.000 1.983 60 R CB -1.975 28.348 30.300 0.038 0.000 0.178 60 R HN 0.230 nan 8.270 nan 0.000 0.730 61 L N 2.957 124.236 121.223 0.095 0.000 2.500 61 L HA 0.351 4.690 4.340 -0.001 0.000 0.272 61 L C -0.990 175.958 176.870 0.131 0.000 1.149 61 L CA 0.543 55.435 54.840 0.086 0.000 0.897 61 L CB 0.707 42.823 42.059 0.095 0.000 1.178 61 L HN 0.240 nan 8.230 nan 0.000 0.473 62 L N 4.429 125.725 121.223 0.121 0.000 2.365 62 L HA 0.473 4.812 4.340 -0.001 0.000 0.273 62 L C 0.113 177.062 176.870 0.131 0.000 1.000 62 L CA 0.030 54.975 54.840 0.175 0.000 0.819 62 L CB 1.811 44.001 42.059 0.218 0.000 1.284 62 L HN 0.683 nan 8.230 nan 0.000 0.418 63 S N 2.153 117.951 115.700 0.163 0.000 2.564 63 S HA 0.194 4.664 4.470 -0.001 0.000 0.278 63 S C 1.688 176.354 174.600 0.111 0.000 1.333 63 S CA -0.311 57.987 58.200 0.164 0.000 1.048 63 S CB 0.271 63.615 63.200 0.240 0.000 0.900 63 S HN 0.504 nan 8.310 nan 0.000 0.505 64 I N 2.516 123.090 120.570 0.007 0.000 2.567 64 I HA -0.088 4.082 4.170 -0.001 0.000 0.257 64 I C 1.261 177.269 176.117 -0.182 0.000 1.184 64 I CA 1.350 62.569 61.300 -0.135 0.000 1.451 64 I CB -0.593 37.244 38.000 -0.272 0.000 1.089 64 I HN 0.679 nan 8.210 nan 0.000 0.441 65 Y N 1.685 122.013 120.300 0.047 0.000 2.286 65 Y HA -0.053 4.497 4.550 -0.001 0.000 0.293 65 Y C 2.649 178.569 175.900 0.033 0.000 1.124 65 Y CA 1.474 59.596 58.100 0.036 0.000 1.178 65 Y CB -0.794 37.684 38.460 0.030 0.000 1.010 65 Y HN 0.116 nan 8.280 nan 0.000 0.536 66 T N -0.809 113.857 114.554 0.187 0.000 3.118 66 T HA -0.048 4.302 4.350 -0.001 0.000 0.260 66 T C 1.867 176.630 174.700 0.105 0.000 1.139 66 T CA 0.695 62.858 62.100 0.106 0.000 1.085 66 T CB -0.281 68.666 68.868 0.132 0.000 0.934 66 T HN 0.091 nan 8.240 nan 0.000 0.518 67 V N 1.166 121.149 119.914 0.115 0.000 2.331 67 V HA -0.019 4.100 4.120 -0.001 0.000 0.242 67 V C 2.574 178.729 176.094 0.101 0.000 1.034 67 V CA 1.188 63.568 62.300 0.135 0.000 1.027 67 V CB -0.371 31.505 31.823 0.088 0.000 0.667 67 V HN 0.268 nan 8.190 nan 0.000 0.457 68 R N 0.144 120.675 120.500 0.052 0.000 2.103 68 R HA -0.220 4.120 4.340 -0.001 0.000 0.242 68 R C 2.245 178.581 176.300 0.061 0.000 1.142 68 R CA 1.976 58.105 56.100 0.048 0.000 0.960 68 R CB -0.293 30.025 30.300 0.030 0.000 0.858 68 R HN 0.599 nan 8.270 nan 0.000 0.439 69 E N 0.204 120.438 120.200 0.057 0.000 2.204 69 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 69 E C 1.816 178.427 176.600 0.018 0.000 0.989 69 E CA 0.745 57.161 56.400 0.026 0.000 0.824 69 E CB 0.040 29.739 29.700 -0.001 0.000 0.756 69 E HN 0.331 nan 8.360 nan 0.000 0.477 70 L N -0.251 121.004 121.223 0.054 0.000 2.240 70 L HA -0.128 4.212 4.340 -0.001 0.000 0.211 70 L C 2.257 179.238 176.870 0.185 0.000 1.106 70 L CA 0.379 55.294 54.840 0.125 0.000 0.793 70 L CB -0.048 42.095 42.059 0.140 0.000 0.927 70 L HN 0.287 nan 8.230 nan 0.000 0.446 71 C N -0.281 119.099 119.300 0.134 0.000 2.450 71 C HA -0.097 4.363 4.460 -0.001 0.000 0.279 71 C C 2.280 177.328 174.990 0.097 0.000 1.335 71 C CA 0.342 59.433 59.018 0.122 0.000 1.749 71 C CB -0.610 27.183 27.740 0.088 0.000 1.963 71 C HN 0.525 nan 8.230 nan 0.000 0.501 72 D N 1.250 121.692 120.400 0.070 0.000 2.097 72 D HA -0.089 4.551 4.640 -0.001 0.000 0.195 72 D C 1.858 178.185 176.300 0.045 0.000 0.989 72 D CA 1.189 55.215 54.000 0.042 0.000 0.827 72 D CB -0.245 40.570 40.800 0.024 0.000 0.966 72 D HN 0.433 nan 8.370 nan 0.000 0.456 73 I N 0.556 121.164 120.570 0.064 0.000 2.315 73 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 73 I C 2.362 178.566 176.117 0.145 0.000 1.117 73 I CA 0.812 62.148 61.300 0.060 0.000 1.404 73 I CB -0.271 37.681 38.000 -0.079 0.000 1.071 73 I HN -0.036 nan 8.210 nan 0.000 0.419 74 A N 0.861 123.839 122.820 0.264 0.000 1.858 74 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 74 A C 2.004 179.718 177.584 0.216 0.000 1.190 74 A CA 1.940 54.187 52.037 0.349 0.000 0.617 74 A CB -0.646 18.542 19.000 0.313 0.000 0.827 74 A HN 0.338 nan 8.150 nan 0.000 0.443 75 D N -0.308 120.165 120.400 0.121 0.000 2.158 75 D HA -0.180 4.459 4.640 -0.001 0.000 0.197 75 D C 1.789 178.116 176.300 0.045 0.000 0.995 75 D CA 1.624 55.665 54.000 0.067 0.000 0.846 75 D CB -0.144 40.672 40.800 0.027 0.000 0.941 75 D HN 0.589 nan 8.370 nan 0.000 0.456 76 K N -0.150 120.246 120.400 -0.007 0.000 1.995 76 K HA -0.110 4.209 4.320 -0.001 0.000 0.217 76 K C 2.164 178.694 176.600 -0.117 0.000 1.030 76 K CA 0.774 56.970 56.287 -0.153 0.000 0.971 76 K CB -0.303 31.989 32.500 -0.347 0.000 0.775 76 K HN 0.052 nan 8.250 nan 0.000 0.446 77 Y N 0.463 120.776 120.300 0.021 0.000 2.569 77 Y HA -0.105 4.445 4.550 -0.001 0.000 0.293 77 Y C 1.265 177.245 175.900 0.134 0.000 1.144 77 Y CA 0.895 59.015 58.100 0.032 0.000 1.321 77 Y CB 0.241 38.659 38.460 -0.069 0.000 0.982 77 Y HN 0.206 nan 8.280 nan 0.000 0.558 78 S N -2.562 113.333 115.700 0.326 0.000 3.022 78 S HA 0.132 4.602 4.470 -0.001 0.000 0.247 78 S C -0.429 174.476 174.600 0.509 0.000 0.845 78 S CA -0.475 57.985 58.200 0.433 0.000 1.104 78 S CB -0.257 63.235 63.200 0.487 0.000 1.228 78 S HN 0.342 nan 8.310 nan 0.000 0.532 79 D N 1.657 122.275 120.400 0.363 0.000 2.882 79 D HA -0.186 4.453 4.640 -0.001 0.000 0.229 79 D C 1.098 177.530 176.300 0.221 0.000 1.167 79 D CA 1.585 55.769 54.000 0.306 0.000 0.759 79 D CB -1.707 39.302 40.800 0.347 0.000 1.088 79 D HN 1.399 nan 8.370 nan 0.000 0.425 80 G N -0.893 108.003 108.800 0.161 0.000 2.160 80 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.251 80 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.251 80 G C -0.049 174.786 174.900 -0.107 0.000 1.008 80 G CA 0.693 45.790 45.100 -0.006 0.000 0.724 80 G HN 0.518 nan 8.290 nan 0.000 0.514 81 Y N -1.788 118.703 120.300 0.318 0.000 2.509 81 Y HA 0.815 5.365 4.550 -0.001 0.000 0.341 81 Y C 0.217 176.337 175.900 0.366 0.000 1.038 81 Y CA -1.238 57.090 58.100 0.381 0.000 1.089 81 Y CB 2.144 40.901 38.460 0.495 0.000 1.241 81 Y HN 0.339 nan 8.280 nan 0.000 0.468 82 L N 2.460 123.994 121.223 0.518 0.000 2.794 82 L HA 0.656 4.996 4.340 -0.001 0.000 0.261 82 L C -1.597 175.393 176.870 0.200 0.000 0.989 82 L CA -0.646 54.238 54.840 0.073 0.000 0.900 82 L CB 2.263 44.303 42.059 -0.031 0.000 1.473 82 L HN 0.839 nan 8.230 nan 0.000 0.414 83 R N 1.181 121.629 120.500 -0.087 0.000 2.716 83 R HA 0.545 4.885 4.340 -0.001 0.000 0.271 83 R C -1.908 174.384 176.300 -0.013 0.000 1.028 83 R CA -0.896 55.295 56.100 0.151 0.000 0.883 83 R CB 0.994 31.472 30.300 0.297 0.000 1.250 83 R HN 0.549 nan 8.270 nan 0.000 0.465 84 W N 1.022 122.330 121.300 0.013 0.000 2.594 84 W HA 0.414 5.074 4.660 -0.001 0.000 0.365 84 W C 0.086 176.623 176.519 0.031 0.000 1.196 84 W CA -0.451 56.904 57.345 0.016 0.000 1.258 84 W CB 2.362 31.839 29.460 0.028 0.000 1.405 84 W HN 0.805 nan 8.180 nan 0.000 0.640 85 T N -2.384 112.326 114.554 0.260 0.000 2.889 85 T HA 0.194 4.543 4.350 -0.001 0.000 0.278 85 T C 1.013 175.811 174.700 0.164 0.000 0.995 85 T CA -0.136 62.063 62.100 0.166 0.000 0.966 85 T CB 1.175 70.115 68.868 0.120 0.000 1.237 85 T HN 0.327 nan 8.240 nan 0.000 0.591 86 S N -0.786 114.985 115.700 0.118 0.000 2.522 86 S HA 0.082 4.551 4.470 -0.001 0.000 0.227 86 S C 1.432 176.085 174.600 0.089 0.000 0.986 86 S CA -0.208 58.046 58.200 0.089 0.000 0.929 86 S CB -0.405 62.835 63.200 0.066 0.000 0.769 86 S HN 0.675 nan 8.310 nan 0.000 0.529 87 R N 1.303 121.874 120.500 0.118 0.000 2.507 87 R HA 0.291 4.630 4.340 -0.001 0.000 0.298 87 R C -0.419 175.970 176.300 0.148 0.000 0.999 87 R CA -0.146 56.024 56.100 0.117 0.000 1.082 87 R CB -0.048 30.328 30.300 0.127 0.000 1.246 87 R HN 0.294 nan 8.270 nan 0.000 0.553 88 N N 0.784 119.592 118.700 0.180 0.000 2.747 88 N HA -0.195 4.544 4.740 -0.001 0.000 0.249 88 N C -0.971 174.715 175.510 0.292 0.000 1.107 88 N CA 0.860 54.067 53.050 0.262 0.000 0.707 88 N CB -1.632 36.952 38.487 0.160 0.000 1.054 88 N HN 0.437 nan 8.380 nan 0.000 0.555 89 N N -0.694 118.140 118.700 0.222 0.000 2.458 89 N HA 0.548 5.287 4.740 -0.001 0.000 0.271 89 N C -0.390 175.066 175.510 -0.089 0.000 1.210 89 N CA -0.534 52.595 53.050 0.131 0.000 0.978 89 N CB 1.836 40.411 38.487 0.147 0.000 1.206 89 N HN 0.014 nan 8.380 nan 0.000 0.536 90 V N 0.588 120.375 119.914 -0.212 0.000 2.513 90 V HA 0.347 4.466 4.120 -0.001 0.000 0.299 90 V C -1.037 174.878 176.094 -0.299 0.000 1.035 90 V CA -0.319 61.615 62.300 -0.610 0.000 0.889 90 V CB 1.379 32.690 31.823 -0.853 0.000 0.988 90 V HN 0.624 nan 8.190 nan 0.000 0.440 91 E N 5.087 124.990 120.200 -0.495 0.000 2.210 91 E HA 0.489 4.838 4.350 -0.001 0.000 0.266 91 E C -1.645 174.483 176.600 -0.787 0.000 0.883 91 E CA -0.372 55.785 56.400 -0.406 0.000 0.761 91 E CB 2.321 31.840 29.700 -0.302 0.000 1.156 91 E HN 0.596 nan 8.360 nan 0.000 0.412 92 F N 1.309 121.015 119.950 -0.408 0.000 2.497 92 F HA 0.490 5.017 4.527 -0.001 0.000 0.331 92 F C -0.228 175.207 175.800 -0.608 0.000 1.060 92 F CA -0.808 56.886 58.000 -0.509 0.000 0.989 92 F CB 0.906 39.849 39.000 -0.095 0.000 1.245 92 F HN 0.337 nan 8.300 nan 0.000 0.486 93 F N 1.525 121.612 119.950 0.227 0.000 2.430 93 F HA 0.518 5.044 4.527 -0.001 0.000 0.362 93 F C -0.576 175.254 175.800 0.050 0.000 1.103 93 F CA -1.089 56.929 58.000 0.029 0.000 1.045 93 F CB 0.712 39.593 39.000 -0.199 0.000 1.276 93 F HN -0.060 nan 8.300 nan 0.000 0.444 94 V N 2.513 122.579 119.914 0.253 0.000 2.439 94 V HA 0.285 4.404 4.120 -0.001 0.000 0.282 94 V C 0.806 177.063 176.094 0.273 0.000 1.039 94 V CA -0.190 62.257 62.300 0.244 0.000 0.913 94 V CB 1.629 33.564 31.823 0.186 0.000 0.983 94 V HN 0.911 nan 8.190 nan 0.000 0.460 95 T N 0.394 115.099 114.554 0.252 0.000 2.925 95 T HA 0.025 4.375 4.350 -0.001 0.000 0.245 95 T C 0.674 175.530 174.700 0.260 0.000 1.025 95 T CA 0.149 62.402 62.100 0.254 0.000 1.149 95 T CB -0.072 68.937 68.868 0.234 0.000 0.866 95 T HN 0.521 nan 8.240 nan 0.000 0.437 96 D N 2.857 123.371 120.400 0.190 0.000 2.338 96 D HA 0.141 4.781 4.640 -0.001 0.000 0.255 96 D C 1.036 177.374 176.300 0.063 0.000 1.237 96 D CA -0.282 53.797 54.000 0.131 0.000 0.883 96 D CB 1.194 42.057 40.800 0.105 0.000 1.087 96 D HN 0.608 nan 8.370 nan 0.000 0.485 97 E N 1.205 121.401 120.200 -0.006 0.000 2.418 97 E HA -0.144 4.205 4.350 -0.001 0.000 0.197 97 E C 1.490 177.970 176.600 -0.200 0.000 1.026 97 E CA 0.819 57.041 56.400 -0.297 0.000 0.862 97 E CB -0.088 29.276 29.700 -0.560 0.000 0.799 97 E HN 0.268 nan 8.360 nan 0.000 0.518 98 S N 1.313 116.970 115.700 -0.073 0.000 2.383 98 S HA -0.112 4.358 4.470 -0.001 0.000 0.227 98 S C 1.497 176.081 174.600 -0.025 0.000 1.026 98 S CA 0.477 58.650 58.200 -0.045 0.000 0.981 98 S CB -0.233 62.963 63.200 -0.007 0.000 0.818 98 S HN 0.217 nan 8.310 nan 0.000 0.472 99 K N 1.117 121.527 120.400 0.016 0.000 2.504 99 K HA 0.331 4.651 4.320 -0.001 0.000 0.199 99 K C 1.297 177.895 176.600 -0.004 0.000 1.028 99 K CA -0.056 56.286 56.287 0.091 0.000 1.164 99 K CB -0.334 32.306 32.500 0.233 0.000 0.877 99 K HN 0.487 nan 8.250 nan 0.000 0.508 100 I N 1.231 121.743 120.570 -0.098 0.000 2.163 100 I HA -0.254 3.915 4.170 -0.001 0.000 0.240 100 I C 1.459 177.475 176.117 -0.168 0.000 1.081 100 I CA 1.339 62.543 61.300 -0.159 0.000 1.353 100 I CB -0.102 37.760 38.000 -0.230 0.000 1.054 100 I HN 0.078 nan 8.210 nan 0.000 0.407 101 D N 0.814 121.137 120.400 -0.128 0.000 2.117 101 D HA -0.155 4.484 4.640 -0.001 0.000 0.198 101 D C 1.725 177.952 176.300 -0.121 0.000 0.982 101 D CA 1.076 55.013 54.000 -0.104 0.000 0.828 101 D CB -0.409 40.348 40.800 -0.072 0.000 0.967 101 D HN 0.211 nan 8.370 nan 0.000 0.464 102 D N 0.415 120.753 120.400 -0.103 0.000 2.127 102 D HA -0.181 4.458 4.640 -0.001 0.000 0.190 102 D C 2.120 178.202 176.300 -0.362 0.000 1.000 102 D CA 0.611 54.563 54.000 -0.080 0.000 0.839 102 D CB -0.591 40.298 40.800 0.148 0.000 0.955 102 D HN 0.141 nan 8.370 nan 0.000 0.446 103 L N 0.885 121.568 121.223 -0.899 0.000 1.978 103 L HA -0.219 4.121 4.340 -0.001 0.000 0.218 103 L C 2.221 178.784 176.870 -0.512 0.000 1.075 103 L CA 1.738 55.830 54.840 -1.247 0.000 0.767 103 L CB -0.631 40.771 42.059 -1.096 0.000 0.890 103 L HN 0.109 nan 8.230 nan 0.000 0.434 104 I N -0.123 120.327 120.570 -0.200 0.000 2.194 104 I HA -0.344 3.825 4.170 -0.001 0.000 0.246 104 I C 2.072 178.180 176.117 -0.014 0.000 1.093 104 I CA 1.650 62.987 61.300 0.061 0.000 1.355 104 I CB -0.833 37.208 38.000 0.068 0.000 1.046 104 I HN 0.451 nan 8.210 nan 0.000 0.413 105 N N 0.721 119.374 118.700 -0.078 0.000 2.109 105 N HA -0.172 4.568 4.740 -0.001 0.000 0.188 105 N C 1.771 177.236 175.510 -0.075 0.000 1.034 105 N CA 1.115 54.136 53.050 -0.049 0.000 0.846 105 N CB -0.341 38.126 38.487 -0.033 0.000 1.010 105 N HN 0.367 nan 8.380 nan 0.000 0.425 106 E N 0.602 120.734 120.200 -0.114 0.000 2.070 106 E HA -0.149 4.201 4.350 -0.001 0.000 0.197 106 E C 1.683 178.185 176.600 -0.162 0.000 1.004 106 E CA 1.089 57.434 56.400 -0.093 0.000 0.805 106 E CB 0.027 29.720 29.700 -0.011 0.000 0.744 106 E HN 0.009 nan 8.360 nan 0.000 0.451 107 V N 0.648 120.386 119.914 -0.293 0.000 2.282 107 V HA -0.312 3.807 4.120 -0.001 0.000 0.249 107 V C 2.434 178.401 176.094 -0.211 0.000 1.057 107 V CA 2.255 64.318 62.300 -0.394 0.000 1.032 107 V CB -0.594 30.743 31.823 -0.810 0.000 0.645 107 V HN 0.307 nan 8.190 nan 0.000 0.447 108 Q N -0.541 119.204 119.800 -0.092 0.000 2.124 108 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 108 Q C 2.321 178.323 176.000 0.003 0.000 0.977 108 Q CA 1.784 57.598 55.803 0.018 0.000 0.850 108 Q CB -0.214 28.567 28.738 0.071 0.000 0.901 108 Q HN 0.682 nan 8.270 nan 0.000 0.429 109 E N -0.498 119.685 120.200 -0.027 0.000 2.230 109 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 109 E C 1.643 178.220 176.600 -0.038 0.000 0.987 109 E CA 0.333 56.721 56.400 -0.020 0.000 0.841 109 E CB 0.251 29.941 29.700 -0.017 0.000 0.783 109 E HN 0.229 nan 8.360 nan 0.000 0.481 110 R N -0.308 120.146 120.500 -0.078 0.000 2.112 110 R HA -0.030 4.310 4.340 -0.001 0.000 0.216 110 R C 2.192 178.417 176.300 -0.125 0.000 1.080 110 R CA 1.367 57.410 56.100 -0.094 0.000 0.996 110 R CB 0.506 30.737 30.300 -0.114 0.000 0.902 110 R HN 0.161 nan 8.270 nan 0.000 0.449 111 V N -5.461 114.337 119.914 -0.193 0.000 3.426 111 V HA 0.450 4.570 4.120 -0.001 0.000 0.271 111 V C 0.698 176.756 176.094 -0.060 0.000 1.530 111 V CA 0.297 62.416 62.300 -0.302 0.000 1.021 111 V CB 0.799 32.121 31.823 -0.834 0.000 0.824 111 V HN 0.308 nan 8.190 nan 0.000 0.432 112 G N 1.162 109.998 108.800 0.060 0.000 2.291 112 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.271 112 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.271 112 G C -0.612 174.585 174.900 0.494 0.000 1.099 112 G CA 0.272 45.507 45.100 0.224 0.000 0.919 112 G HN 0.469 nan 8.290 nan 0.000 0.496 113 F N 1.524 121.505 119.950 0.053 0.000 2.375 113 F HA 0.440 4.967 4.527 -0.001 0.000 0.361 113 F C -1.503 174.436 175.800 0.232 0.000 1.117 113 F CA -3.536 54.529 58.000 0.107 0.000 1.037 113 F CB 1.869 40.898 39.000 0.049 0.000 1.192 113 F HN -0.023 nan 8.300 nan 0.000 0.452 114 P HA 0.001 nan 4.420 nan 0.000 0.271 114 P C -0.009 177.663 177.300 0.621 0.000 1.216 114 P CA -0.133 63.239 63.100 0.453 0.000 0.771 114 P CB 1.088 32.993 31.700 0.342 0.000 0.864 115 C N 3.248 122.834 119.300 0.478 0.000 2.601 115 C HA 0.703 5.162 4.460 -0.001 0.000 0.409 115 C C 1.100 176.088 174.990 -0.003 0.000 1.293 115 C CA 1.799 60.909 59.018 0.153 0.000 2.101 115 C CB -1.264 26.479 27.740 0.005 0.000 2.639 115 C HN 0.912 nan 8.230 nan 0.000 0.592 116 G N 2.115 110.739 108.800 -0.294 0.000 2.347 116 G HA2 0.465 4.425 3.960 -0.001 0.000 0.224 116 G HA3 0.465 4.425 3.960 -0.001 0.000 0.224 116 G C 0.409 174.779 174.900 -0.883 0.000 1.318 116 G CA 0.490 45.203 45.100 -0.645 0.000 1.016 116 G HN 2.140 nan 8.290 nan 0.000 0.469 117 G N -1.380 106.616 108.800 -1.339 0.000 2.143 117 G HA2 0.203 4.162 3.960 -0.001 0.000 0.248 117 G HA3 0.203 4.162 3.960 -0.001 0.000 0.248 117 G C 0.709 175.566 174.900 -0.070 0.000 0.991 117 G CA 1.795 46.478 45.100 -0.695 0.000 0.689 117 G HN 2.419 nan 8.290 nan 0.000 0.522 118 T N -2.603 111.929 114.554 -0.037 0.000 2.919 118 T HA 0.808 5.157 4.350 -0.001 0.000 0.282 118 T C -0.331 174.450 174.700 0.135 0.000 1.020 118 T CA -0.263 61.852 62.100 0.025 0.000 0.994 118 T CB 2.220 71.022 68.868 -0.111 0.000 1.180 118 T HN 1.682 nan 8.240 nan 0.000 0.566 119 W N -0.370 120.722 121.300 -0.347 0.000 3.363 119 W HA 0.656 5.316 4.660 -0.001 0.000 0.306 119 W C -2.336 173.863 176.519 -0.534 0.000 1.253 119 W CA -0.853 56.086 57.345 -0.676 0.000 1.195 119 W CB 0.854 30.125 29.460 -0.315 0.000 1.366 119 W HN 0.681 nan 8.180 nan 0.000 0.551 120 D N 1.774 121.850 120.400 -0.540 0.000 2.454 120 D HA 0.492 5.131 4.640 -0.001 0.000 0.247 120 D C 0.743 176.841 176.300 -0.336 0.000 1.129 120 D CA -0.073 53.740 54.000 -0.312 0.000 0.877 120 D CB 1.870 42.578 40.800 -0.154 0.000 1.082 120 D HN 0.632 nan 8.370 nan 0.000 0.537 121 A N 2.999 125.748 122.820 -0.119 0.000 2.015 121 A HA -0.040 4.280 4.320 -0.001 0.000 0.219 121 A C 1.996 179.677 177.584 0.161 0.000 1.163 121 A CA 1.128 53.230 52.037 0.108 0.000 0.646 121 A CB -0.308 18.824 19.000 0.219 0.000 0.806 121 A HN 0.482 nan 8.150 nan 0.000 0.448 122 V N 0.557 120.504 119.914 0.055 0.000 2.220 122 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 122 V C 2.572 178.701 176.094 0.059 0.000 1.049 122 V CA 2.494 64.818 62.300 0.040 0.000 1.003 122 V CB -0.723 31.082 31.823 -0.030 0.000 0.634 122 V HN 0.609 nan 8.190 nan 0.000 0.444 123 K N 0.874 121.282 120.400 0.013 0.000 2.025 123 K HA 0.055 4.374 4.320 -0.001 0.000 0.207 123 K C 1.264 177.874 176.600 0.018 0.000 1.049 123 K CA 1.649 57.941 56.287 0.008 0.000 0.933 123 K CB -0.459 32.032 32.500 -0.015 0.000 0.714 123 K HN 0.698 nan 8.250 nan 0.000 0.438 124 G N 0.564 109.363 108.800 -0.001 0.000 2.245 124 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.130 124 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.130 124 G C -1.126 173.764 174.900 -0.017 0.000 1.040 124 G CA -0.064 45.023 45.100 -0.023 0.000 0.713 124 G HN 0.314 nan 8.290 nan 0.000 0.488 125 E N -0.343 119.771 120.200 -0.143 0.000 2.234 125 E HA 0.646 4.996 4.350 -0.001 0.000 0.266 125 E C -1.228 175.221 176.600 -0.252 0.000 0.877 125 E CA -0.869 55.515 56.400 -0.027 0.000 0.758 125 E CB 1.817 31.544 29.700 0.046 0.000 1.170 125 E HN 0.261 nan 8.360 nan 0.000 0.415 126 Y N 0.165 120.455 120.300 -0.017 0.000 2.499 126 Y HA 0.617 5.166 4.550 -0.001 0.000 0.347 126 Y C 0.596 176.520 175.900 0.040 0.000 0.987 126 Y CA -0.894 57.179 58.100 -0.045 0.000 1.044 126 Y CB 2.379 40.854 38.460 0.026 0.000 1.245 126 Y HN 0.602 nan 8.280 nan 0.000 0.461 127 G N 1.481 110.391 108.800 0.183 0.000 2.432 127 G HA2 0.523 4.482 3.960 -0.001 0.000 0.331 127 G HA3 0.523 4.482 3.960 -0.001 0.000 0.331 127 G C -1.782 173.244 174.900 0.211 0.000 1.170 127 G CA -0.830 44.427 45.100 0.261 0.000 0.943 127 G HN 0.537 nan 8.290 nan 0.000 0.483 128 L N 1.402 122.759 121.223 0.225 0.000 2.360 128 L HA 0.490 4.830 4.340 -0.001 0.000 0.276 128 L C 0.848 177.857 176.870 0.232 0.000 1.121 128 L CA 0.189 55.148 54.840 0.197 0.000 0.845 128 L CB 1.125 43.321 42.059 0.228 0.000 1.143 128 L HN 0.458 nan 8.230 nan 0.000 0.452 129 S N 3.686 119.501 115.700 0.191 0.000 2.738 129 S HA 0.350 4.820 4.470 -0.001 0.000 0.284 129 S C 0.190 174.984 174.600 0.323 0.000 1.146 129 S CA -0.805 57.568 58.200 0.288 0.000 0.997 129 S CB 0.676 64.004 63.200 0.214 0.000 1.081 129 S HN 0.820 nan 8.310 nan 0.000 0.553 130 N N 0.864 119.772 118.700 0.346 0.000 2.305 130 N HA 0.003 4.743 4.740 -0.001 0.000 0.232 130 N C -0.630 174.947 175.510 0.112 0.000 1.274 130 N CA 0.632 53.795 53.050 0.190 0.000 0.870 130 N CB 0.025 38.619 38.487 0.179 0.000 1.105 130 N HN 0.501 nan 8.380 nan 0.000 0.436 131 I N 2.595 123.206 120.570 0.068 0.000 2.312 131 I HA 0.049 4.218 4.170 -0.001 0.000 0.291 131 I C 0.267 176.480 176.117 0.160 0.000 1.031 131 I CA -0.897 60.434 61.300 0.052 0.000 1.293 131 I CB 0.981 38.959 38.000 -0.037 0.000 1.403 131 I HN 0.197 nan 8.210 nan 0.000 0.484 132 V N 5.429 125.408 119.914 0.108 0.000 2.529 132 V HA 0.281 4.400 4.120 -0.001 0.000 0.292 132 V C 0.144 176.321 176.094 0.139 0.000 1.028 132 V CA 0.081 62.441 62.300 0.100 0.000 1.074 132 V CB -0.075 31.765 31.823 0.027 0.000 0.958 132 V HN 0.863 nan 8.190 nan 0.000 0.481 133 H N 2.295 121.344 119.070 -0.036 0.000 3.015 133 H HA 0.792 5.348 4.556 -0.001 0.000 0.282 133 H C -0.327 174.978 175.328 -0.039 0.000 1.508 133 H CA -0.110 55.905 56.048 -0.055 0.000 1.209 133 H CB 1.348 31.059 29.762 -0.085 0.000 1.869 133 H HN 0.676 nan 8.280 nan 0.000 0.591 134 T N -2.276 112.263 114.554 -0.025 0.000 2.572 134 T HA 0.193 4.542 4.350 -0.001 0.000 0.244 134 T C 0.957 175.658 174.700 0.003 0.000 0.860 134 T CA -0.749 61.315 62.100 -0.060 0.000 1.125 134 T CB 1.108 69.969 68.868 -0.011 0.000 1.491 134 T HN 0.437 nan 8.240 nan 0.000 0.532 135 Q N 0.432 120.253 119.800 0.035 0.000 2.062 135 Q HA 0.235 4.575 4.340 -0.001 0.000 0.196 135 Q C 1.551 177.606 176.000 0.092 0.000 0.967 135 Q CA 1.678 57.533 55.803 0.087 0.000 0.832 135 Q CB -1.096 27.735 28.738 0.155 0.000 0.899 135 Q HN 1.081 nan 8.270 nan 0.000 0.442 136 G N 0.220 109.050 108.800 0.050 0.000 2.569 136 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.259 136 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.259 136 G C 0.227 175.217 174.900 0.149 0.000 1.263 136 G CA 0.079 45.156 45.100 -0.038 0.000 0.928 136 G HN 0.367 nan 8.290 nan 0.000 0.572 137 W N 0.055 121.432 121.300 0.128 0.000 2.721 137 W HA 0.154 4.814 4.660 -0.001 0.000 0.245 137 W C 2.517 179.118 176.519 0.138 0.000 1.276 137 W CA 0.627 58.059 57.345 0.145 0.000 1.342 137 W CB -1.099 28.452 29.460 0.153 0.000 1.135 137 W HN 0.418 nan 8.180 nan 0.000 0.654 138 I N -1.094 119.666 120.570 0.317 0.000 2.315 138 I HA -0.276 3.894 4.170 -0.001 0.000 0.248 138 I C 2.362 178.656 176.117 0.295 0.000 1.117 138 I CA 1.647 63.104 61.300 0.262 0.000 1.404 138 I CB -0.259 37.861 38.000 0.200 0.000 1.071 138 I HN 0.097 nan 8.210 nan 0.000 0.419 139 H N -2.342 116.829 119.070 0.168 0.000 3.935 139 H HA 0.163 4.719 4.556 -0.001 0.000 0.261 139 H C 0.077 175.512 175.328 0.177 0.000 1.102 139 H CA -0.233 55.901 56.048 0.143 0.000 1.176 139 H CB 0.792 30.613 29.762 0.099 0.000 1.434 139 H HN 0.228 nan 8.280 nan 0.000 0.778 140 C N 3.369 122.814 119.300 0.243 0.000 2.405 140 C HA 0.210 4.670 4.460 -0.001 0.000 0.365 140 C C 1.932 177.111 174.990 0.316 0.000 1.233 140 C CA -0.273 58.909 59.018 0.273 0.000 2.230 140 C CB 0.209 28.093 27.740 0.240 0.000 2.443 140 C HN 0.643 nan 8.230 nan 0.000 0.556 141 H N 1.900 121.055 119.070 0.141 0.000 2.539 141 H HA 0.109 4.664 4.556 -0.001 0.000 0.269 141 H C 0.872 176.413 175.328 0.355 0.000 0.980 141 H CA 0.957 57.101 56.048 0.161 0.000 1.152 141 H CB -0.564 29.211 29.762 0.020 0.000 1.407 141 H HN 0.680 nan 8.280 nan 0.000 0.564 142 T N -1.130 113.458 114.554 0.056 0.000 3.380 142 T HA 0.320 4.670 4.350 -0.001 0.000 0.289 142 T C -2.850 172.069 174.700 0.366 0.000 1.012 142 T CA -1.300 61.009 62.100 0.347 0.000 0.944 142 T CB 0.940 69.821 68.868 0.021 0.000 1.172 142 T HN 0.134 nan 8.240 nan 0.000 0.502 143 P HA 0.583 nan 4.420 nan 0.000 0.284 143 P C 0.473 177.808 177.300 0.058 0.000 1.258 143 P CA -0.484 62.726 63.100 0.184 0.000 0.824 143 P CB 1.622 33.445 31.700 0.205 0.000 1.038 144 A N 2.433 125.167 122.820 -0.144 0.000 2.140 144 A HA 0.313 4.633 4.320 -0.001 0.000 0.209 144 A C 1.138 178.689 177.584 -0.055 0.000 1.181 144 A CA 0.416 52.281 52.037 -0.287 0.000 0.824 144 A CB -0.460 18.187 19.000 -0.589 0.000 0.879 144 A HN 0.660 nan 8.150 nan 0.000 0.480 145 I N -4.035 116.444 120.570 -0.152 0.000 3.457 145 I HA 0.711 4.880 4.170 -0.001 0.000 0.307 145 I C -1.495 174.175 176.117 -0.746 0.000 1.138 145 I CA -1.172 59.923 61.300 -0.341 0.000 0.974 145 I CB 1.886 39.672 38.000 -0.356 0.000 1.324 145 I HN -0.082 nan 8.210 nan 0.000 0.485 146 D N 0.861 120.613 120.400 -1.081 0.000 2.408 146 D HA 0.649 5.289 4.640 -0.001 0.000 0.243 146 D C 0.559 176.456 176.300 -0.671 0.000 1.075 146 D CA -0.242 53.168 54.000 -0.984 0.000 0.832 146 D CB 2.229 42.305 40.800 -1.208 0.000 1.162 146 D HN 0.778 nan 8.370 nan 0.000 0.515 147 A N 2.828 125.416 122.820 -0.386 0.000 1.841 147 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 147 A C 2.132 179.517 177.584 -0.332 0.000 1.199 147 A CA 1.730 53.604 52.037 -0.272 0.000 0.621 147 A CB -0.933 18.073 19.000 0.010 0.000 0.835 147 A HN 0.577 nan 8.150 nan 0.000 0.445 148 S N -0.500 115.101 115.700 -0.166 0.000 2.387 148 S HA -0.135 4.334 4.470 -0.001 0.000 0.230 148 S C 1.976 176.454 174.600 -0.202 0.000 1.035 148 S CA 1.387 59.495 58.200 -0.154 0.000 1.014 148 S CB -0.700 62.514 63.200 0.024 0.000 0.836 148 S HN 0.820 nan 8.310 nan 0.000 0.466 149 G N 1.435 110.101 108.800 -0.224 0.000 2.414 149 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.215 149 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.215 149 G C 1.337 176.064 174.900 -0.288 0.000 1.188 149 G CA 0.673 45.692 45.100 -0.135 0.000 0.783 149 G HN 0.501 nan 8.290 nan 0.000 0.537 150 I N 0.575 120.710 120.570 -0.724 0.000 2.208 150 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 150 I C 2.801 178.709 176.117 -0.348 0.000 1.097 150 I CA 0.498 61.408 61.300 -0.650 0.000 1.363 150 I CB -0.401 37.071 38.000 -0.880 0.000 1.051 150 I HN 0.017 nan 8.210 nan 0.000 0.413 151 V N 1.257 120.942 119.914 -0.381 0.000 2.252 151 V HA -0.341 3.778 4.120 -0.001 0.000 0.249 151 V C 2.589 178.558 176.094 -0.209 0.000 1.056 151 V CA 2.346 64.444 62.300 -0.337 0.000 1.022 151 V CB -0.755 30.717 31.823 -0.585 0.000 0.641 151 V HN 0.400 nan 8.190 nan 0.000 0.445 152 K N 1.274 121.571 120.400 -0.173 0.000 2.032 152 K HA -0.138 4.182 4.320 -0.001 0.000 0.209 152 K C 2.014 178.593 176.600 -0.034 0.000 1.048 152 K CA 2.055 58.292 56.287 -0.083 0.000 0.927 152 K CB -0.858 31.618 32.500 -0.039 0.000 0.712 152 K HN 0.387 nan 8.250 nan 0.000 0.441 153 A N -0.005 122.810 122.820 -0.009 0.000 1.930 153 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 153 A C 2.337 179.934 177.584 0.021 0.000 1.175 153 A CA 1.691 53.756 52.037 0.046 0.000 0.627 153 A CB -0.582 18.506 19.000 0.147 0.000 0.815 153 A HN 0.144 nan 8.150 nan 0.000 0.443 154 V N -0.233 119.666 119.914 -0.025 0.000 2.283 154 V HA -0.210 3.909 4.120 -0.001 0.000 0.243 154 V C 2.584 178.685 176.094 0.012 0.000 1.039 154 V CA 1.809 64.097 62.300 -0.019 0.000 1.016 154 V CB -0.559 31.225 31.823 -0.065 0.000 0.650 154 V HN 0.481 nan 8.190 nan 0.000 0.449 155 M N -0.439 119.157 119.600 -0.006 0.000 2.358 155 M HA -0.132 4.348 4.480 -0.001 0.000 0.264 155 M C 1.818 178.182 176.300 0.106 0.000 1.064 155 M CA 1.313 56.634 55.300 0.036 0.000 1.093 155 M CB -1.332 31.249 32.600 -0.031 0.000 1.401 155 M HN 0.341 nan 8.290 nan 0.000 0.440 156 D N 0.473 120.908 120.400 0.058 0.000 2.084 156 D HA -0.133 4.506 4.640 -0.001 0.000 0.194 156 D C 2.026 178.383 176.300 0.096 0.000 0.990 156 D CA 1.053 55.081 54.000 0.047 0.000 0.826 156 D CB -0.009 40.795 40.800 0.007 0.000 0.971 156 D HN 0.280 nan 8.370 nan 0.000 0.453 157 E N -0.043 120.211 120.200 0.091 0.000 2.110 157 E HA -0.082 4.267 4.350 -0.001 0.000 0.193 157 E C 1.488 178.197 176.600 0.182 0.000 0.988 157 E CA 0.582 57.047 56.400 0.110 0.000 0.804 157 E CB 0.053 29.800 29.700 0.079 0.000 0.745 157 E HN 0.358 nan 8.360 nan 0.000 0.458 158 L N 0.278 121.623 121.223 0.203 0.000 3.017 158 L HA 0.151 4.490 4.340 -0.001 0.000 0.255 158 L C 1.442 178.528 176.870 0.361 0.000 1.247 158 L CA -0.395 54.625 54.840 0.301 0.000 1.038 158 L CB -0.120 42.027 42.059 0.146 0.000 1.380 158 L HN -0.014 nan 8.230 nan 0.000 0.548 159 Y N 2.307 122.709 120.300 0.169 0.000 2.049 159 Y HA -0.356 4.193 4.550 -0.001 0.000 0.277 159 Y C 2.393 178.415 175.900 0.203 0.000 1.143 159 Y CA 2.395 60.583 58.100 0.147 0.000 1.115 159 Y CB -0.078 38.429 38.460 0.078 0.000 0.975 159 Y HN 0.477 nan 8.280 nan 0.000 0.487 160 E N -1.429 118.895 120.200 0.207 0.000 2.271 160 E HA -0.374 3.976 4.350 -0.001 0.000 0.209 160 E C 1.854 178.400 176.600 -0.091 0.000 1.046 160 E CA 2.222 58.623 56.400 0.002 0.000 0.840 160 E CB -1.235 28.430 29.700 -0.058 0.000 0.738 160 E HN 0.681 nan 8.360 nan 0.000 0.470 161 Y N -0.418 119.927 120.300 0.075 0.000 2.220 161 Y HA -0.065 4.485 4.550 -0.001 0.000 0.291 161 Y C 2.147 178.109 175.900 0.104 0.000 1.129 161 Y CA 1.223 59.376 58.100 0.088 0.000 1.161 161 Y CB -0.405 38.119 38.460 0.107 0.000 0.997 161 Y HN 0.106 nan 8.280 nan 0.000 0.522 162 F N 0.977 120.986 119.950 0.098 0.000 2.171 162 F HA -0.237 4.289 4.527 -0.001 0.000 0.300 162 F C 2.466 178.231 175.800 -0.057 0.000 1.090 162 F CA 1.888 59.897 58.000 0.015 0.000 1.293 162 F CB -0.429 38.535 39.000 -0.060 0.000 1.013 162 F HN 0.076 nan 8.300 nan 0.000 0.486 163 T N -3.089 111.442 114.554 -0.038 0.000 3.067 163 T HA 0.048 4.398 4.350 -0.001 0.000 0.261 163 T C 0.523 175.126 174.700 -0.162 0.000 1.110 163 T CA 0.447 62.462 62.100 -0.142 0.000 1.113 163 T CB -0.118 68.638 68.868 -0.186 0.000 0.917 163 T HN 0.163 nan 8.240 nan 0.000 0.499 164 D N -0.135 120.200 120.400 -0.108 0.000 2.614 164 D HA 0.332 4.971 4.640 -0.001 0.000 0.264 164 D C -1.118 175.212 176.300 0.050 0.000 1.092 164 D CA -0.893 53.034 54.000 -0.121 0.000 1.071 164 D CB 1.526 42.259 40.800 -0.112 0.000 1.443 164 D HN 0.339 nan 8.370 nan 0.000 0.528 165 H N 0.852 119.896 119.070 -0.043 0.000 2.369 165 H HA 0.282 4.837 4.556 -0.001 0.000 0.228 165 H C 0.203 175.543 175.328 0.020 0.000 1.548 165 H CA -0.176 55.878 56.048 0.010 0.000 1.275 165 H CB 0.774 30.526 29.762 -0.016 0.000 1.549 165 H HN -0.073 nan 8.280 nan 0.000 0.542 166 K N 1.542 122.027 120.400 0.142 0.000 2.437 166 K HA 0.184 4.504 4.320 -0.001 0.000 0.198 166 K C -0.255 176.417 176.600 0.121 0.000 1.024 166 K CA 0.159 56.481 56.287 0.059 0.000 1.148 166 K CB 0.653 33.081 32.500 -0.120 0.000 0.860 166 K HN 0.393 nan 8.250 nan 0.000 0.515 167 L N 1.382 122.706 121.223 0.168 0.000 2.346 167 L HA 0.274 4.614 4.340 -0.001 0.000 0.276 167 L C -1.728 175.172 176.870 0.049 0.000 1.006 167 L CA -2.075 52.813 54.840 0.081 0.000 0.817 167 L CB 1.893 44.064 42.059 0.187 0.000 1.272 167 L HN -0.174 nan 8.230 nan 0.000 0.421 168 P HA 0.018 nan 4.420 nan 0.000 0.229 168 P C -0.011 177.217 177.300 -0.120 0.000 1.160 168 P CA 0.647 63.661 63.100 -0.143 0.000 0.777 168 P CB 0.634 32.141 31.700 -0.322 0.000 0.814 169 A N -1.052 121.617 122.820 -0.253 0.000 2.568 169 A HA 0.654 4.974 4.320 -0.001 0.000 0.291 169 A C -0.796 176.357 177.584 -0.717 0.000 1.159 169 A CA -0.906 50.715 52.037 -0.692 0.000 0.679 169 A CB 0.448 19.369 19.000 -0.132 0.000 1.285 169 A HN 0.032 nan 8.150 nan 0.000 0.428 170 M N 0.781 119.847 119.600 -0.891 0.000 2.217 170 M HA 0.451 4.931 4.480 -0.001 0.000 0.352 170 M C -0.788 175.335 176.300 -0.295 0.000 1.376 170 M CA 0.197 55.201 55.300 -0.494 0.000 1.107 170 M CB 0.050 32.351 32.600 -0.498 0.000 1.723 170 M HN 0.745 nan 8.290 nan 0.000 0.461 171 C N 6.656 125.827 119.300 -0.215 0.000 2.369 171 C HA 0.690 5.150 4.460 -0.001 0.000 0.322 171 C C -0.752 174.094 174.990 -0.241 0.000 1.258 171 C CA -0.726 58.109 59.018 -0.304 0.000 1.487 171 C CB 0.926 28.525 27.740 -0.235 0.000 2.165 171 C HN 0.915 nan 8.230 nan 0.000 0.483 172 R N 5.437 125.783 120.500 -0.258 0.000 2.338 172 R HA 0.633 4.972 4.340 -0.001 0.000 0.317 172 R C -0.876 175.331 176.300 -0.155 0.000 0.968 172 R CA -0.494 55.495 56.100 -0.186 0.000 0.849 172 R CB 1.111 31.301 30.300 -0.183 0.000 1.128 172 R HN 0.739 nan 8.270 nan 0.000 0.448 173 I N 1.417 121.925 120.570 -0.103 0.000 2.404 173 I HA 0.369 4.539 4.170 -0.001 0.000 0.293 173 I C -0.005 176.074 176.117 -0.063 0.000 0.992 173 I CA -0.320 60.928 61.300 -0.088 0.000 1.149 173 I CB 1.902 39.858 38.000 -0.074 0.000 1.315 173 I HN 0.391 nan 8.210 nan 0.000 0.446 174 S N 6.188 121.848 115.700 -0.067 0.000 2.627 174 S HA 0.761 5.230 4.470 -0.001 0.000 0.283 174 S C -1.008 173.560 174.600 -0.053 0.000 1.127 174 S CA -0.697 57.475 58.200 -0.046 0.000 0.863 174 S CB 2.688 65.857 63.200 -0.051 0.000 1.121 174 S HN 0.499 nan 8.310 nan 0.000 0.479 175 L N 1.129 122.333 121.223 -0.033 0.000 2.445 175 L HA 0.883 5.222 4.340 -0.001 0.000 0.262 175 L C -1.473 175.375 176.870 -0.036 0.000 0.974 175 L CA -0.433 54.371 54.840 -0.060 0.000 0.822 175 L CB 1.702 43.698 42.059 -0.104 0.000 1.339 175 L HN 0.869 nan 8.230 nan 0.000 0.409 176 A N 2.467 125.250 122.820 -0.060 0.000 2.393 176 A HA 0.503 4.823 4.320 -0.001 0.000 0.306 176 A C 0.167 177.699 177.584 -0.087 0.000 1.050 176 A CA -0.568 51.441 52.037 -0.047 0.000 0.724 176 A CB 1.335 20.323 19.000 -0.021 0.000 1.248 176 A HN 0.915 nan 8.150 nan 0.000 0.424 177 C N 0.568 119.821 119.300 -0.078 0.000 2.594 177 C HA 0.320 4.780 4.460 -0.001 0.000 0.265 177 C C 1.217 176.151 174.990 -0.093 0.000 1.351 177 C CA 0.209 59.159 59.018 -0.112 0.000 1.744 177 C CB -2.324 25.359 27.740 -0.095 0.000 1.890 177 C HN 0.995 nan 8.230 nan 0.000 0.551 178 C N -1.892 117.376 119.300 -0.055 0.000 3.292 178 C HA 0.841 5.301 4.460 -0.001 0.000 0.369 178 C C 1.690 176.664 174.990 -0.026 0.000 1.664 178 C CA -0.077 58.915 59.018 -0.043 0.000 1.204 178 C CB 0.865 28.624 27.740 0.031 0.000 1.978 178 C HN 0.260 nan 8.230 nan 0.000 0.435 179 A N 0.735 123.555 122.820 0.000 0.000 2.014 179 A HA -0.022 4.297 4.320 -0.001 0.000 0.218 179 A C 1.473 179.033 177.584 -0.039 0.000 1.163 179 A CA 1.834 53.859 52.037 -0.020 0.000 0.652 179 A CB -1.299 17.702 19.000 0.001 0.000 0.808 179 A HN 1.066 nan 8.150 nan 0.000 0.449 180 N N -1.294 117.397 118.700 -0.015 0.000 2.515 180 N HA 0.143 4.883 4.740 -0.001 0.000 0.191 180 N C 0.484 175.971 175.510 -0.038 0.000 1.182 180 N CA 0.413 53.444 53.050 -0.031 0.000 0.879 180 N CB -0.650 37.834 38.487 -0.005 0.000 0.984 180 N HN 0.372 nan 8.380 nan 0.000 0.453 181 M N 0.367 119.950 119.600 -0.028 0.000 2.787 181 M HA -0.238 4.241 4.480 -0.001 0.000 0.176 181 M C -1.085 175.233 176.300 0.030 0.000 1.139 181 M CA -0.053 55.242 55.300 -0.008 0.000 0.681 181 M CB -1.187 31.393 32.600 -0.034 0.000 1.180 181 M HN 0.358 nan 8.290 nan 0.000 0.788 182 C N 2.447 121.764 119.300 0.028 0.000 2.632 182 C HA 0.699 5.159 4.460 -0.001 0.000 0.415 182 C C 1.322 176.342 174.990 0.050 0.000 1.332 182 C CA 0.535 59.577 59.018 0.039 0.000 1.874 182 C CB -0.395 27.359 27.740 0.023 0.000 2.596 182 C HN 1.099 nan 8.230 nan 0.000 0.590 183 G N 2.087 110.926 108.800 0.064 0.000 2.655 183 G HA2 0.278 4.238 3.960 -0.001 0.000 0.680 183 G HA3 0.278 4.238 3.960 -0.001 0.000 0.680 183 G C 0.069 174.996 174.900 0.044 0.000 1.302 183 G CA -0.152 44.972 45.100 0.040 0.000 0.872 183 G HN 1.585 nan 8.290 nan 0.000 0.540 184 A N -0.346 122.444 122.820 -0.050 0.000 2.426 184 A HA 0.511 4.831 4.320 -0.001 0.000 0.247 184 A C 1.959 179.405 177.584 -0.229 0.000 1.389 184 A CA 1.306 53.225 52.037 -0.198 0.000 1.129 184 A CB -0.435 18.476 19.000 -0.149 0.000 0.928 184 A HN 1.562 nan 8.150 nan 0.000 0.557 185 V N 0.559 120.423 119.914 -0.083 0.000 2.453 185 V HA -0.187 3.933 4.120 -0.001 0.000 0.247 185 V C 2.353 178.442 176.094 -0.010 0.000 1.048 185 V CA 1.917 64.209 62.300 -0.014 0.000 1.049 185 V CB -0.968 30.886 31.823 0.051 0.000 0.672 185 V HN 0.936 nan 8.190 nan 0.000 0.457 186 H N 0.630 119.679 119.070 -0.035 0.000 2.567 186 H HA 0.272 4.828 4.556 -0.001 0.000 0.276 186 H C 0.962 176.275 175.328 -0.024 0.000 1.016 186 H CA 0.928 56.957 56.048 -0.032 0.000 1.186 186 H CB -0.186 29.559 29.762 -0.030 0.000 1.351 186 H HN 0.438 nan 8.280 nan 0.000 0.605 187 A N 0.758 123.422 122.820 -0.259 0.000 3.176 187 A HA 0.397 4.716 4.320 -0.001 0.000 0.265 187 A C 0.077 177.565 177.584 -0.161 0.000 0.936 187 A CA -0.060 51.864 52.037 -0.190 0.000 1.033 187 A CB 0.193 19.053 19.000 -0.233 0.000 1.158 187 A HN 0.349 nan 8.150 nan 0.000 0.485 188 S N -1.087 114.534 115.700 -0.131 0.000 2.634 188 S HA 0.484 4.954 4.470 -0.001 0.000 0.296 188 S C 0.154 174.666 174.600 -0.146 0.000 1.104 188 S CA -0.174 57.943 58.200 -0.138 0.000 0.920 188 S CB 1.379 64.505 63.200 -0.124 0.000 1.111 188 S HN 0.227 nan 8.310 nan 0.000 0.493 189 D N 0.938 121.220 120.400 -0.196 0.000 2.178 189 D HA 0.213 4.853 4.640 -0.001 0.000 0.202 189 D C -0.060 176.109 176.300 -0.217 0.000 0.974 189 D CA 1.352 55.195 54.000 -0.262 0.000 0.841 189 D CB -0.069 40.490 40.800 -0.403 0.000 0.953 189 D HN 0.496 nan 8.370 nan 0.000 0.478 190 I N -0.138 120.333 120.570 -0.166 0.000 2.586 190 I HA 0.482 4.652 4.170 -0.001 0.000 0.288 190 I C -1.336 174.729 176.117 -0.086 0.000 1.147 190 I CA -0.847 60.387 61.300 -0.110 0.000 1.047 190 I CB 2.263 40.195 38.000 -0.114 0.000 1.244 190 I HN -0.185 nan 8.210 nan 0.000 0.429 191 A N 7.162 129.946 122.820 -0.061 0.000 2.371 191 A HA 0.905 5.224 4.320 -0.001 0.000 0.311 191 A C -1.020 176.529 177.584 -0.059 0.000 1.068 191 A CA -0.441 51.562 52.037 -0.057 0.000 0.744 191 A CB 1.209 20.183 19.000 -0.042 0.000 1.239 191 A HN 0.634 nan 8.150 nan 0.000 0.435 192 I N 2.294 122.817 120.570 -0.078 0.000 2.355 192 I HA 0.439 4.609 4.170 -0.001 0.000 0.288 192 I C -0.900 175.154 176.117 -0.104 0.000 0.999 192 I CA -0.656 60.582 61.300 -0.105 0.000 1.163 192 I CB 1.890 39.800 38.000 -0.149 0.000 1.316 192 I HN 0.290 nan 8.210 nan 0.000 0.454 193 V N 5.271 125.128 119.914 -0.094 0.000 2.443 193 V HA 0.460 4.580 4.120 -0.001 0.000 0.293 193 V C 0.650 176.687 176.094 -0.096 0.000 1.021 193 V CA -0.790 61.460 62.300 -0.083 0.000 0.848 193 V CB 1.611 33.402 31.823 -0.053 0.000 0.998 193 V HN 0.868 nan 8.190 nan 0.000 0.424 194 G N 5.643 114.370 108.800 -0.122 0.000 2.299 194 G HA2 0.473 4.432 3.960 -0.001 0.000 0.256 194 G HA3 0.473 4.432 3.960 -0.001 0.000 0.256 194 G C -0.338 174.473 174.900 -0.149 0.000 1.259 194 G CA 0.094 45.104 45.100 -0.150 0.000 0.943 194 G HN 0.912 nan 8.290 nan 0.000 0.479 195 I N -0.270 120.218 120.570 -0.137 0.000 2.785 195 I HA 0.580 4.750 4.170 -0.001 0.000 0.302 195 I C -0.516 175.464 176.117 -0.228 0.000 1.069 195 I CA -1.349 59.885 61.300 -0.111 0.000 1.045 195 I CB 2.271 40.290 38.000 0.032 0.000 1.236 195 I HN 0.378 nan 8.210 nan 0.000 0.429 196 H N 3.216 122.298 119.070 0.019 0.000 2.508 196 H HA 0.536 5.092 4.556 -0.001 0.000 0.344 196 H C -0.397 174.887 175.328 -0.074 0.000 1.192 196 H CA -0.708 55.317 56.048 -0.037 0.000 1.290 196 H CB 1.988 31.728 29.762 -0.036 0.000 1.571 196 H HN 0.576 nan 8.280 nan 0.000 0.555 197 R N 0.119 120.493 120.500 -0.210 0.000 2.566 197 R HA 0.126 4.466 4.340 -0.001 0.000 0.388 197 R C -0.421 175.193 176.300 -1.142 0.000 0.989 197 R CA -0.011 55.656 56.100 -0.721 0.000 1.164 197 R CB 0.761 30.691 30.300 -0.617 0.000 1.459 197 R HN 0.582 nan 8.270 nan 0.000 0.553 198 T N -0.392 113.788 114.554 -0.623 0.000 2.881 198 T HA 0.434 4.784 4.350 -0.001 0.000 0.290 198 T C -2.808 171.882 174.700 -0.016 0.000 1.000 198 T CA -2.325 59.566 62.100 -0.349 0.000 0.978 198 T CB 2.739 71.499 68.868 -0.180 0.000 0.997 198 T HN -0.201 nan 8.240 nan 0.000 0.443 199 P HA 0.281 nan 4.420 nan 0.000 0.272 199 P C -2.628 174.707 177.300 0.058 0.000 1.230 199 P CA -1.496 61.717 63.100 0.188 0.000 0.788 199 P CB -0.449 31.350 31.700 0.164 0.000 0.949 200 P HA 0.278 nan 4.420 nan 0.000 0.282 200 P C -0.148 177.156 177.300 0.005 0.000 1.262 200 P CA 0.032 63.132 63.100 0.000 0.000 0.773 200 P CB 0.478 32.182 31.700 0.007 0.000 0.879 201 I N 6.149 126.714 120.570 -0.009 0.000 2.379 201 I HA 0.154 4.323 4.170 -0.001 0.000 0.290 201 I C -1.864 174.251 176.117 -0.003 0.000 1.063 201 I CA -2.145 59.152 61.300 -0.005 0.000 1.351 201 I CB 0.438 38.431 38.000 -0.012 0.000 1.410 201 I HN 0.124 nan 8.210 nan 0.000 0.505 202 P HA 0.014 nan 4.420 nan 0.000 0.268 202 P C -0.603 176.703 177.300 0.010 0.000 1.204 202 P CA -0.225 62.884 63.100 0.014 0.000 0.768 202 P CB 0.423 32.132 31.700 0.016 0.000 0.842 203 N N 2.942 121.652 118.700 0.016 0.000 2.589 203 N HA 0.037 4.777 4.740 -0.001 0.000 0.232 203 N C 0.287 175.806 175.510 0.015 0.000 1.015 203 N CA -0.021 53.037 53.050 0.013 0.000 0.931 203 N CB 0.205 38.700 38.487 0.014 0.000 1.150 203 N HN 0.224 nan 8.380 nan 0.000 0.512 204 D N 1.983 122.389 120.400 0.011 0.000 2.149 204 D HA -0.202 4.438 4.640 -0.001 0.000 0.198 204 D C 1.191 177.497 176.300 0.009 0.000 0.990 204 D CA 1.217 55.223 54.000 0.010 0.000 0.839 204 D CB 0.411 41.215 40.800 0.007 0.000 0.948 204 D HN 0.712 nan 8.370 nan 0.000 0.460 205 E N 0.425 120.630 120.200 0.008 0.000 2.047 205 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 205 E C 2.008 178.614 176.600 0.009 0.000 0.987 205 E CA 0.942 57.346 56.400 0.006 0.000 0.799 205 E CB 0.045 29.748 29.700 0.004 0.000 0.752 205 E HN 0.157 nan 8.360 nan 0.000 0.449 206 A N 0.596 123.424 122.820 0.013 0.000 2.015 206 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 206 A C 2.056 179.650 177.584 0.018 0.000 1.163 206 A CA 0.889 52.935 52.037 0.016 0.000 0.646 206 A CB -0.429 18.586 19.000 0.025 0.000 0.806 206 A HN 0.286 nan 8.150 nan 0.000 0.448 207 I N -0.924 119.658 120.570 0.020 0.000 2.233 207 I HA -0.227 3.942 4.170 -0.001 0.000 0.243 207 I C 2.702 178.827 176.117 0.013 0.000 1.093 207 I CA 1.106 62.418 61.300 0.020 0.000 1.380 207 I CB -0.343 37.670 38.000 0.022 0.000 1.067 207 I HN 0.251 nan 8.210 nan 0.000 0.413 208 R N 0.725 121.231 120.500 0.010 0.000 2.103 208 R HA -0.229 4.110 4.340 -0.001 0.000 0.242 208 R C 2.299 178.602 176.300 0.005 0.000 1.142 208 R CA 1.598 57.702 56.100 0.007 0.000 0.960 208 R CB -0.323 29.980 30.300 0.006 0.000 0.858 208 R HN 0.303 nan 8.270 nan 0.000 0.439 209 K N -0.330 120.073 120.400 0.005 0.000 2.186 209 K HA -0.059 4.260 4.320 -0.001 0.000 0.202 209 K C 1.942 178.543 176.600 0.001 0.000 1.052 209 K CA 1.586 57.875 56.287 0.002 0.000 0.965 209 K CB 0.307 32.808 32.500 0.002 0.000 0.746 209 K HN 0.282 nan 8.250 nan 0.000 0.457 210 T N -2.770 111.786 114.554 0.002 0.000 3.026 210 T HA 0.164 4.513 4.350 -0.001 0.000 0.245 210 T C 0.792 175.492 174.700 -0.000 0.000 1.004 210 T CA -0.346 61.753 62.100 -0.001 0.000 1.069 210 T CB -0.172 68.694 68.868 -0.003 0.000 1.005 210 T HN 0.009 nan 8.240 nan 0.000 0.472 211 c N 3.469 122.072 118.600 0.005 0.000 2.435 211 c HA 0.532 5.101 4.570 -0.001 0.000 0.375 211 c C 0.535 174.629 174.090 0.006 0.000 1.281 211 c CA -1.040 55.294 56.329 0.007 0.000 1.963 211 c CB 0.107 42.626 42.510 0.016 0.000 2.490 211 c HN 0.452 nan 8.230 nan 0.000 0.557 212 E N 2.598 122.801 120.200 0.005 0.000 2.003 212 E HA 0.143 4.493 4.350 -0.001 0.000 0.279 212 E C 0.678 177.282 176.600 0.008 0.000 1.132 212 E CA 0.082 56.485 56.400 0.005 0.000 0.888 212 E CB 0.382 30.084 29.700 0.003 0.000 1.056 212 E HN 0.611 nan 8.360 nan 0.000 0.399 213 I N 6.237 126.812 120.570 0.009 0.000 2.127 213 I HA -0.219 3.951 4.170 -0.001 0.000 0.241 213 I C -0.812 175.310 176.117 0.010 0.000 1.075 213 I CA 0.848 62.154 61.300 0.010 0.000 1.334 213 I CB -1.162 36.844 38.000 0.009 0.000 1.040 213 I HN 0.403 nan 8.210 nan 0.000 0.405 214 P HA -0.181 nan 4.420 nan 0.000 0.216 214 P C 1.725 179.029 177.300 0.007 0.000 1.150 214 P CA 2.016 65.119 63.100 0.006 0.000 0.843 214 P CB -0.145 31.557 31.700 0.005 0.000 0.787 215 S N -2.736 112.969 115.700 0.008 0.000 2.446 215 S HA -0.048 4.421 4.470 -0.001 0.000 0.225 215 S C 1.824 176.431 174.600 0.012 0.000 1.016 215 S CA 1.254 59.459 58.200 0.009 0.000 0.943 215 S CB -1.664 61.541 63.200 0.008 0.000 0.786 215 S HN 0.072 nan 8.310 nan 0.000 0.508 216 T N 2.756 117.319 114.554 0.014 0.000 2.674 216 T HA -0.021 4.328 4.350 -0.001 0.000 0.265 216 T C 1.911 176.623 174.700 0.019 0.000 1.039 216 T CA 1.544 63.656 62.100 0.021 0.000 1.150 216 T CB -0.632 68.250 68.868 0.024 0.000 0.864 216 T HN 0.286 nan 8.240 nan 0.000 0.427 217 V N 1.847 121.770 119.914 0.014 0.000 2.343 217 V HA -0.155 3.964 4.120 -0.001 0.000 0.247 217 V C 2.879 178.977 176.094 0.007 0.000 1.051 217 V CA 1.677 63.983 62.300 0.010 0.000 1.036 217 V CB -1.190 30.637 31.823 0.007 0.000 0.654 217 V HN 0.540 nan 8.190 nan 0.000 0.451 218 A N -0.198 122.626 122.820 0.006 0.000 2.067 218 A HA 0.092 4.411 4.320 -0.001 0.000 0.219 218 A C 2.228 179.815 177.584 0.005 0.000 1.158 218 A CA 1.489 53.528 52.037 0.004 0.000 0.661 218 A CB -0.468 18.535 19.000 0.004 0.000 0.801 218 A HN 0.571 nan 8.150 nan 0.000 0.452 219 A N -1.551 121.276 122.820 0.012 0.000 2.238 219 A HA 0.164 4.484 4.320 -0.001 0.000 0.208 219 A C 1.125 178.722 177.584 0.022 0.000 1.177 219 A CA 0.549 52.596 52.037 0.017 0.000 0.804 219 A CB -1.028 17.986 19.000 0.022 0.000 0.823 219 A HN 0.620 nan 8.150 nan 0.000 0.482 220 C N 1.208 120.517 119.300 0.016 0.000 2.482 220 C HA 0.505 4.965 4.460 -0.001 0.000 0.378 220 C C -0.961 174.031 174.990 0.003 0.000 1.284 220 C CA -1.520 57.507 59.018 0.015 0.000 1.826 220 C CB 0.247 27.992 27.740 0.008 0.000 2.473 220 C HN 0.418 nan 8.230 nan 0.000 0.562 221 P HA 0.003 nan 4.420 nan 0.000 0.229 221 P C 1.188 178.439 177.300 -0.081 0.000 1.160 221 P CA 1.380 64.470 63.100 -0.017 0.000 0.777 221 P CB 0.048 31.801 31.700 0.088 0.000 0.814 222 T N -6.437 108.087 114.554 -0.049 0.000 3.010 222 T HA 0.402 4.752 4.350 -0.001 0.000 0.257 222 T C 1.496 176.164 174.700 -0.053 0.000 1.020 222 T CA 0.410 62.469 62.100 -0.069 0.000 0.938 222 T CB -0.360 68.474 68.868 -0.056 0.000 1.049 222 T HN 0.156 nan 8.240 nan 0.000 0.522 223 G N 1.273 110.050 108.800 -0.038 0.000 2.148 223 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.254 223 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.254 223 G C 1.145 176.031 174.900 -0.023 0.000 0.981 223 G CA 0.132 45.215 45.100 -0.029 0.000 0.670 223 G HN 1.087 nan 8.290 nan 0.000 0.528 224 A N -0.799 122.007 122.820 -0.024 0.000 2.084 224 A HA 0.316 4.636 4.320 -0.001 0.000 0.221 224 A C 1.367 178.946 177.584 -0.008 0.000 1.161 224 A CA 1.308 53.333 52.037 -0.019 0.000 0.653 224 A CB -0.102 18.884 19.000 -0.025 0.000 0.802 224 A HN 0.869 nan 8.150 nan 0.000 0.457 225 L N -0.000 121.220 121.223 -0.005 0.000 2.289 225 L HA 0.383 4.722 4.340 -0.001 0.000 0.285 225 L C -0.174 176.696 176.870 -0.000 0.000 1.049 225 L CA -0.290 54.551 54.840 0.002 0.000 0.804 225 L CB 1.360 43.424 42.059 0.008 0.000 1.195 225 L HN 0.115 nan 8.230 nan 0.000 0.428 226 K N 3.718 124.118 120.400 0.001 0.000 2.443 226 K HA 0.451 4.770 4.320 -0.001 0.000 0.252 226 K C -2.626 173.976 176.600 0.003 0.000 0.933 226 K CA -1.902 54.385 56.287 0.000 0.000 0.792 226 K CB 2.412 34.912 32.500 -0.002 0.000 1.185 226 K HN 0.195 nan 8.250 nan 0.000 0.425 227 P HA -0.010 nan 4.420 nan 0.000 0.271 227 P C -0.982 176.320 177.300 0.003 0.000 1.220 227 P CA -0.082 63.020 63.100 0.004 0.000 0.768 227 P CB 0.463 32.165 31.700 0.003 0.000 0.848 228 D N 3.605 124.007 120.400 0.004 0.000 2.359 228 D HA 0.121 4.760 4.640 -0.001 0.000 0.230 228 D C 1.097 177.399 176.300 0.003 0.000 1.118 228 D CA -0.223 53.779 54.000 0.004 0.000 0.844 228 D CB 0.680 41.482 40.800 0.004 0.000 1.059 228 D HN 0.156 nan 8.370 nan 0.000 0.493 229 M N 2.948 122.549 119.600 0.002 0.000 2.374 229 M HA -0.104 4.376 4.480 -0.001 0.000 0.264 229 M C 1.441 177.742 176.300 0.002 0.000 1.067 229 M CA 0.810 56.111 55.300 0.002 0.000 1.103 229 M CB -0.366 32.234 32.600 0.001 0.000 1.402 229 M HN 0.292 nan 8.290 nan 0.000 0.444 230 K N 0.702 121.103 120.400 0.002 0.000 1.979 230 K HA 0.005 4.324 4.320 -0.001 0.000 0.213 230 K C 1.153 177.754 176.600 0.002 0.000 1.036 230 K CA 1.082 57.370 56.287 0.002 0.000 0.954 230 K CB -0.746 31.754 32.500 0.001 0.000 0.743 230 K HN 0.395 nan 8.250 nan 0.000 0.443 231 N N -0.745 117.957 118.700 0.002 0.000 1.675 231 N HA -0.245 4.495 4.740 -0.001 0.000 0.210 231 N C -0.891 174.621 175.510 0.004 0.000 1.267 231 N CA 1.264 54.316 53.050 0.003 0.000 4.051 231 N CB -0.692 37.796 38.487 0.003 0.000 0.680 231 N HN 0.201 nan 8.380 nan 0.000 0.289 232 K N 0.714 121.117 120.400 0.004 0.000 3.078 232 K HA -0.221 4.099 4.320 -0.001 0.000 0.261 232 K C -0.372 176.232 176.600 0.006 0.000 0.947 232 K CA 1.396 57.686 56.287 0.004 0.000 0.702 232 K CB -1.317 31.186 32.500 0.004 0.000 1.318 232 K HN 0.490 nan 8.250 nan 0.000 0.473 233 T N -0.945 113.613 114.554 0.007 0.000 2.645 233 T HA 0.781 5.131 4.350 -0.001 0.000 0.273 233 T C -0.943 173.763 174.700 0.010 0.000 0.960 233 T CA -0.929 61.177 62.100 0.009 0.000 1.051 233 T CB 1.190 70.064 68.868 0.009 0.000 1.366 233 T HN 0.205 nan 8.240 nan 0.000 0.536 234 I N 1.484 122.061 120.570 0.013 0.000 2.530 234 I HA 0.513 4.683 4.170 -0.001 0.000 0.297 234 I C -0.159 175.965 176.117 0.012 0.000 1.011 234 I CA -0.923 60.385 61.300 0.013 0.000 1.107 234 I CB 2.030 40.041 38.000 0.018 0.000 1.285 234 I HN 0.374 nan 8.210 nan 0.000 0.436 235 K N 3.942 124.347 120.400 0.009 0.000 2.164 235 K HA 0.633 4.952 4.320 -0.001 0.000 0.258 235 K C -1.280 175.325 176.600 0.008 0.000 0.951 235 K CA -0.764 55.528 56.287 0.008 0.000 0.844 235 K CB 2.900 35.403 32.500 0.005 0.000 1.099 235 K HN 0.357 nan 8.250 nan 0.000 0.435 236 V N 2.975 122.895 119.914 0.010 0.000 2.409 236 V HA 0.154 4.273 4.120 -0.001 0.000 0.291 236 V C -1.149 174.950 176.094 0.008 0.000 1.020 236 V CA -0.659 61.648 62.300 0.010 0.000 0.848 236 V CB 1.477 33.310 31.823 0.017 0.000 0.990 236 V HN 0.690 nan 8.190 nan 0.000 0.430 237 D N 4.910 125.311 120.400 0.002 0.000 2.344 237 D HA 0.117 4.757 4.640 -0.001 0.000 0.253 237 D C 1.261 177.562 176.300 0.002 0.000 1.255 237 D CA 0.329 54.329 54.000 -0.000 0.000 0.894 237 D CB 1.670 42.465 40.800 -0.008 0.000 1.067 237 D HN 0.516 nan 8.370 nan 0.000 0.492 238 V N 2.054 121.977 119.914 0.014 0.000 2.568 238 V HA -0.176 3.944 4.120 -0.001 0.000 0.253 238 V C 1.683 177.792 176.094 0.025 0.000 1.072 238 V CA 1.252 63.572 62.300 0.032 0.000 1.084 238 V CB -0.570 31.277 31.823 0.041 0.000 0.676 238 V HN 0.457 nan 8.190 nan 0.000 0.469 239 E N 0.663 120.867 120.200 0.007 0.000 2.268 239 E HA -0.110 4.240 4.350 -0.001 0.000 0.195 239 E C 1.876 178.460 176.600 -0.027 0.000 0.995 239 E CA 1.046 57.444 56.400 -0.003 0.000 0.836 239 E CB -0.061 29.635 29.700 -0.006 0.000 0.763 239 E HN 0.679 nan 8.360 nan 0.000 0.491 240 K N -0.078 120.300 120.400 -0.037 0.000 2.358 240 K HA 0.097 4.417 4.320 -0.001 0.000 0.197 240 K C 0.457 176.998 176.600 -0.099 0.000 1.025 240 K CA -0.202 56.050 56.287 -0.058 0.000 1.104 240 K CB 0.604 33.078 32.500 -0.043 0.000 0.855 240 K HN -0.017 nan 8.250 nan 0.000 0.531 241 C N 2.405 121.632 119.300 -0.123 0.000 2.415 241 C HA 0.287 4.746 4.460 -0.001 0.000 0.369 241 C C 1.001 175.624 174.990 -0.611 0.000 1.279 241 C CA -0.649 58.239 59.018 -0.217 0.000 1.886 241 C CB -0.541 27.148 27.740 -0.086 0.000 2.468 241 C HN 0.410 nan 8.230 nan 0.000 0.553 242 M N 5.197 124.417 119.600 -0.634 0.000 2.576 242 M HA 0.424 4.904 4.480 -0.001 0.000 0.322 242 M C 0.008 175.844 176.300 -0.774 0.000 1.184 242 M CA -0.520 54.194 55.300 -0.976 0.000 0.967 242 M CB -1.112 31.272 32.600 -0.360 0.000 1.372 242 M HN 0.639 nan 8.290 nan 0.000 0.509 243 Y N -2.183 118.135 120.300 0.030 0.000 3.929 243 Y HA -0.334 4.216 4.550 -0.001 0.000 0.225 243 Y C 1.667 177.616 175.900 0.082 0.000 1.200 243 Y CA -0.027 58.096 58.100 0.037 0.000 1.791 243 Y CB -3.037 35.450 38.460 0.045 0.000 1.561 243 Y HN 0.749 nan 8.280 nan 0.000 0.657 244 C N -1.559 117.800 119.300 0.098 0.000 2.435 244 C HA 0.426 4.885 4.460 -0.001 0.000 0.279 244 C C 2.475 177.554 174.990 0.148 0.000 1.321 244 C CA 0.533 59.613 59.018 0.103 0.000 1.752 244 C CB -0.611 27.154 27.740 0.042 0.000 1.959 244 C HN 1.944 nan 8.230 nan 0.000 0.500 245 G N 1.425 110.285 108.800 0.101 0.000 2.147 245 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.244 245 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.244 245 G C 0.519 175.501 174.900 0.137 0.000 1.005 245 G CA 0.727 45.880 45.100 0.087 0.000 0.713 245 G HN 0.578 nan 8.290 nan 0.000 0.515 246 N N -0.024 118.735 118.700 0.098 0.000 2.244 246 N HA -0.081 4.659 4.740 -0.001 0.000 0.183 246 N C 2.605 178.165 175.510 0.084 0.000 1.016 246 N CA 2.209 55.308 53.050 0.081 0.000 0.866 246 N CB -0.551 37.972 38.487 0.059 0.000 0.980 246 N HN 0.970 nan 8.380 nan 0.000 0.430 247 C N -1.150 118.206 119.300 0.094 0.000 2.432 247 C HA 0.026 4.485 4.460 -0.001 0.000 0.280 247 C C 2.438 177.518 174.990 0.150 0.000 1.353 247 C CA -0.038 59.038 59.018 0.096 0.000 1.766 247 C CB -1.859 25.931 27.740 0.082 0.000 1.924 247 C HN 0.389 nan 8.230 nan 0.000 0.509 248 Y N 2.600 122.920 120.300 0.034 0.000 2.314 248 Y HA 0.018 4.568 4.550 -0.001 0.000 0.293 248 Y C 2.583 178.516 175.900 0.056 0.000 1.129 248 Y CA 1.763 59.889 58.100 0.044 0.000 1.201 248 Y CB -0.887 37.615 38.460 0.069 0.000 0.999 248 Y HN 0.324 nan 8.280 nan 0.000 0.541 249 T N 0.491 115.053 114.554 0.014 0.000 2.720 249 T HA -0.183 4.167 4.350 -0.001 0.000 0.268 249 T C 1.840 176.526 174.700 -0.023 0.000 1.037 249 T CA 1.798 63.877 62.100 -0.034 0.000 1.144 249 T CB -0.167 68.715 68.868 0.023 0.000 0.864 249 T HN 0.219 nan 8.240 nan 0.000 0.444 250 M N -0.208 119.393 119.600 0.003 0.000 2.349 250 M HA 0.205 4.684 4.480 -0.001 0.000 0.266 250 M C 1.012 177.307 176.300 -0.008 0.000 1.076 250 M CA 0.315 55.618 55.300 0.005 0.000 1.126 250 M CB -0.788 31.826 32.600 0.022 0.000 1.392 250 M HN 0.301 nan 8.290 nan 0.000 0.440 251 c N 2.265 120.856 118.600 -0.015 0.000 2.705 251 c HA 0.433 5.002 4.570 -0.001 0.000 0.369 251 c C -1.651 172.447 174.090 0.012 0.000 1.069 251 c CA -1.135 55.199 56.329 0.007 0.000 1.260 251 c CB 1.505 44.043 42.510 0.047 0.000 1.764 251 c HN 0.175 nan 8.230 nan 0.000 0.469 252 P HA 0.065 nan 4.420 nan 0.000 0.230 252 P C 1.186 178.606 177.300 0.200 0.000 1.158 252 P CA 1.397 64.514 63.100 0.029 0.000 0.769 252 P CB 0.029 31.721 31.700 -0.013 0.000 0.807 253 G N -0.897 107.981 108.800 0.131 0.000 3.088 253 G HA2 0.052 4.011 3.960 -0.001 0.000 0.212 253 G HA3 0.052 4.011 3.960 -0.001 0.000 0.212 253 G C 0.817 175.787 174.900 0.116 0.000 1.173 253 G CA 0.065 45.227 45.100 0.103 0.000 0.779 253 G HN 0.107 nan 8.290 nan 0.000 0.540 254 M N 1.582 121.312 119.600 0.215 0.000 3.101 254 M HA 0.262 4.741 4.480 -0.001 0.000 0.307 254 M C -2.839 173.495 176.300 0.058 0.000 1.315 254 M CA -2.225 53.171 55.300 0.160 0.000 0.734 254 M CB 1.092 33.794 32.600 0.169 0.000 1.392 254 M HN -0.090 nan 8.290 nan 0.000 0.496 255 P HA 0.182 nan 4.420 nan 0.000 0.275 255 P C 0.339 177.487 177.300 -0.253 0.000 1.227 255 P CA -0.104 62.607 63.100 -0.649 0.000 0.781 255 P CB 0.815 32.194 31.700 -0.535 0.000 0.906 256 L N -0.554 120.566 121.223 -0.172 0.000 3.122 256 L HA 0.479 4.819 4.340 -0.001 0.000 0.274 256 L C -0.080 176.767 176.870 -0.038 0.000 1.222 256 L CA -0.547 54.227 54.840 -0.110 0.000 1.028 256 L CB -0.386 41.559 42.059 -0.190 0.000 1.386 256 L HN -0.049 nan 8.230 nan 0.000 0.578 257 F N 2.235 122.038 119.950 -0.245 0.000 2.543 257 F HA 0.267 4.793 4.527 -0.001 0.000 0.375 257 F C 0.460 176.246 175.800 -0.024 0.000 1.075 257 F CA -0.071 57.890 58.000 -0.065 0.000 1.225 257 F CB 0.567 39.520 39.000 -0.078 0.000 1.099 257 F HN 0.151 nan 8.300 nan 0.000 0.561 258 D N 6.506 126.975 120.400 0.115 0.000 2.479 258 D HA 0.262 4.901 4.640 -0.001 0.000 0.246 258 D C -2.116 174.228 176.300 0.074 0.000 1.336 258 D CA -2.287 51.752 54.000 0.065 0.000 0.967 258 D CB 1.892 42.692 40.800 -0.000 0.000 1.275 258 D HN 0.039 nan 8.370 nan 0.000 0.577 259 P HA -0.119 nan 4.420 nan 0.000 0.218 259 P C 0.864 178.233 177.300 0.115 0.000 1.146 259 P CA 0.983 64.143 63.100 0.101 0.000 0.813 259 P CB 0.504 32.238 31.700 0.057 0.000 0.778 260 E N -1.168 119.079 120.200 0.079 0.000 2.230 260 E HA -0.015 4.335 4.350 -0.001 0.000 0.192 260 E C 1.222 177.888 176.600 0.110 0.000 0.987 260 E CA 0.870 57.323 56.400 0.089 0.000 0.841 260 E CB -0.673 29.047 29.700 0.034 0.000 0.783 260 E HN 0.449 nan 8.360 nan 0.000 0.481 261 N N 0.273 118.985 118.700 0.021 0.000 2.294 261 N HA -0.005 4.735 4.740 -0.001 0.000 0.186 261 N C -0.364 175.121 175.510 -0.042 0.000 1.107 261 N CA -0.180 52.778 53.050 -0.152 0.000 0.884 261 N CB 0.713 39.025 38.487 -0.292 0.000 1.030 261 N HN -0.070 nan 8.380 nan 0.000 0.482 262 D N 0.306 120.774 120.400 0.114 0.000 2.414 262 D HA 0.336 4.976 4.640 -0.001 0.000 0.242 262 D C 0.647 177.205 176.300 0.430 0.000 1.129 262 D CA 0.686 54.777 54.000 0.152 0.000 0.885 262 D CB 1.443 42.262 40.800 0.031 0.000 1.198 262 D HN 0.275 nan 8.370 nan 0.000 0.437 263 G N -0.620 108.435 108.800 0.425 0.000 2.588 263 G HA2 0.649 4.609 3.960 -0.001 0.000 0.281 263 G HA3 0.649 4.609 3.960 -0.001 0.000 0.281 263 G C -1.826 173.079 174.900 0.008 0.000 1.223 263 G CA -0.165 45.065 45.100 0.217 0.000 0.871 263 G HN 0.598 nan 8.290 nan 0.000 0.492 264 A N -1.143 121.569 122.820 -0.180 0.000 2.401 264 A HA 0.944 5.264 4.320 -0.001 0.000 0.310 264 A C 0.009 177.516 177.584 -0.128 0.000 1.075 264 A CA 0.260 52.211 52.037 -0.143 0.000 0.746 264 A CB 1.412 20.295 19.000 -0.195 0.000 1.277 264 A HN 2.155 nan 8.150 nan 0.000 0.425 265 A N 1.279 124.063 122.820 -0.060 0.000 2.295 265 A HA 0.753 5.073 4.320 -0.001 0.000 0.318 265 A C -0.482 177.064 177.584 -0.062 0.000 1.134 265 A CA -0.398 51.612 52.037 -0.044 0.000 0.827 265 A CB 0.210 19.206 19.000 -0.007 0.000 1.136 265 A HN 0.735 nan 8.150 nan 0.000 0.493 266 I N 1.706 122.248 120.570 -0.047 0.000 2.354 266 I HA 0.385 4.554 4.170 -0.001 0.000 0.292 266 I C -0.143 175.981 176.117 0.012 0.000 0.989 266 I CA 0.181 61.468 61.300 -0.023 0.000 1.188 266 I CB 1.555 39.552 38.000 -0.005 0.000 1.342 266 I HN 0.607 nan 8.210 nan 0.000 0.457 267 M N 6.868 126.471 119.600 0.005 0.000 2.528 267 M HA 0.743 5.223 4.480 -0.001 0.000 0.321 267 M C -0.581 175.731 176.300 0.019 0.000 1.153 267 M CA -0.932 54.379 55.300 0.018 0.000 0.951 267 M CB 2.492 35.092 32.600 -0.000 0.000 1.705 267 M HN 0.435 nan 8.290 nan 0.000 0.451 268 V N -1.839 118.100 119.914 0.040 0.000 3.156 268 V HA 1.013 5.132 4.120 -0.001 0.000 0.310 268 V C 0.357 176.456 176.094 0.009 0.000 1.234 268 V CA -0.093 62.215 62.300 0.013 0.000 1.065 268 V CB 1.222 33.084 31.823 0.065 0.000 1.088 268 V HN 1.110 nan 8.190 nan 0.000 0.451 269 G N -0.602 108.159 108.800 -0.065 0.000 2.136 269 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.242 269 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.242 269 G C 0.586 175.458 174.900 -0.046 0.000 0.989 269 G CA 0.342 45.408 45.100 -0.056 0.000 0.682 269 G HN 1.975 nan 8.290 nan 0.000 0.522 270 G N -0.810 107.945 108.800 -0.074 0.000 2.562 270 G HA2 0.619 4.579 3.960 -0.001 0.000 0.275 270 G HA3 0.619 4.579 3.960 -0.001 0.000 0.275 270 G C -0.160 174.677 174.900 -0.106 0.000 1.196 270 G CA 0.290 45.345 45.100 -0.076 0.000 0.908 270 G HN 0.787 nan 8.290 nan 0.000 0.524 271 K N 0.512 120.856 120.400 -0.094 0.000 2.592 271 K HA 0.176 4.496 4.320 -0.001 0.000 0.259 271 K C -0.255 176.297 176.600 -0.080 0.000 0.937 271 K CA -0.660 55.568 56.287 -0.099 0.000 0.874 271 K CB 1.138 33.586 32.500 -0.086 0.000 1.339 271 K HN 0.334 nan 8.250 nan 0.000 0.425 272 L N 1.285 122.456 121.223 -0.087 0.000 2.388 272 L HA 0.139 4.479 4.340 -0.001 0.000 0.209 272 L C 1.029 177.871 176.870 -0.047 0.000 1.061 272 L CA 0.129 54.930 54.840 -0.065 0.000 0.834 272 L CB 0.395 42.411 42.059 -0.072 0.000 1.029 272 L HN 0.686 nan 8.230 nan 0.000 0.473 273 S N -0.576 115.092 115.700 -0.054 0.000 2.600 273 S HA 0.085 4.554 4.470 -0.001 0.000 0.265 273 S C 0.877 175.454 174.600 -0.038 0.000 1.325 273 S CA -0.525 57.652 58.200 -0.038 0.000 1.002 273 S CB 1.013 64.191 63.200 -0.036 0.000 0.921 273 S HN 0.101 nan 8.310 nan 0.000 0.554 274 E N 0.734 120.914 120.200 -0.033 0.000 2.250 274 E HA 0.169 4.518 4.350 -0.001 0.000 0.192 274 E C 1.017 177.593 176.600 -0.040 0.000 0.986 274 E CA 0.635 57.011 56.400 -0.040 0.000 0.849 274 E CB -0.766 28.904 29.700 -0.051 0.000 0.797 274 E HN 0.845 nan 8.360 nan 0.000 0.482 275 A N 1.976 124.776 122.820 -0.034 0.000 2.572 275 A HA -0.090 4.230 4.320 -0.001 0.000 0.256 275 A C 0.601 178.163 177.584 -0.036 0.000 1.041 275 A CA 1.019 53.036 52.037 -0.033 0.000 0.790 275 A CB -0.510 18.476 19.000 -0.023 0.000 0.947 275 A HN 0.396 nan 8.150 nan 0.000 0.518 276 R N -0.405 120.074 120.500 -0.035 0.000 1.680 276 R HA -0.278 4.061 4.340 -0.001 0.000 0.092 276 R C 0.636 176.922 176.300 -0.024 0.000 0.930 276 R CA 2.170 58.254 56.100 -0.026 0.000 1.943 276 R CB -1.197 29.093 30.300 -0.017 0.000 0.490 276 R HN 1.110 nan 8.270 nan 0.000 0.707 277 R N 0.205 120.689 120.500 -0.028 0.000 2.764 277 R HA 0.614 4.953 4.340 -0.001 0.000 0.270 277 R C -0.638 175.643 176.300 -0.032 0.000 1.014 277 R CA -1.032 55.052 56.100 -0.027 0.000 0.904 277 R CB 0.945 31.231 30.300 -0.023 0.000 1.236 277 R HN -0.040 nan 8.270 nan 0.000 0.466 278 M N 1.408 120.991 119.600 -0.028 0.000 2.245 278 M HA 0.247 4.727 4.480 -0.001 0.000 0.330 278 M C -1.895 174.389 176.300 -0.026 0.000 1.098 278 M CA -1.378 53.907 55.300 -0.026 0.000 1.172 278 M CB 0.412 33.000 32.600 -0.020 0.000 1.467 278 M HN 0.441 nan 8.290 nan 0.000 0.454 279 P HA -0.012 nan 4.420 nan 0.000 0.265 279 P C -1.126 176.168 177.300 -0.010 0.000 1.187 279 P CA 0.526 63.615 63.100 -0.018 0.000 0.766 279 P CB 0.414 32.113 31.700 -0.001 0.000 0.820 280 E N 2.010 122.202 120.200 -0.014 0.000 2.331 280 E HA 0.433 4.782 4.350 -0.001 0.000 0.275 280 E C -1.203 175.403 176.600 0.010 0.000 0.895 280 E CA -0.670 55.732 56.400 0.003 0.000 0.753 280 E CB 0.831 30.531 29.700 -0.001 0.000 1.216 280 E HN 0.187 nan 8.360 nan 0.000 0.434 281 L N 2.139 123.387 121.223 0.042 0.000 2.452 281 L HA 0.337 4.677 4.340 -0.001 0.000 0.267 281 L C 0.300 177.190 176.870 0.033 0.000 1.188 281 L CA -0.224 54.648 54.840 0.054 0.000 0.821 281 L CB 1.047 43.162 42.059 0.094 0.000 1.102 281 L HN 0.519 nan 8.230 nan 0.000 0.470 282 S N 1.174 116.889 115.700 0.025 0.000 2.593 282 S HA 0.304 4.774 4.470 -0.001 0.000 0.269 282 S C -0.344 174.264 174.600 0.015 0.000 1.334 282 S CA -0.493 57.715 58.200 0.013 0.000 1.015 282 S CB 0.720 63.920 63.200 0.000 0.000 0.912 282 S HN 0.383 nan 8.310 nan 0.000 0.541 283 K N 0.967 121.374 120.400 0.012 0.000 2.427 283 K HA 0.449 4.769 4.320 -0.001 0.000 0.252 283 K C -1.329 175.264 176.600 -0.012 0.000 0.931 283 K CA -0.699 55.572 56.287 -0.028 0.000 0.793 283 K CB 1.783 34.221 32.500 -0.103 0.000 1.211 283 K HN 0.297 nan 8.250 nan 0.000 0.426 284 V N 3.304 123.208 119.914 -0.016 0.000 2.529 284 V HA -0.008 4.112 4.120 -0.001 0.000 0.292 284 V C 0.956 177.096 176.094 0.077 0.000 1.028 284 V CA 0.076 62.386 62.300 0.017 0.000 1.074 284 V CB 0.629 32.452 31.823 0.000 0.000 0.958 284 V HN 0.778 nan 8.190 nan 0.000 0.481 285 V N 2.567 122.555 119.914 0.125 0.000 3.451 285 V HA 0.395 4.514 4.120 -0.001 0.000 0.288 285 V C 0.095 176.309 176.094 0.200 0.000 1.502 285 V CA -0.064 62.377 62.300 0.235 0.000 1.026 285 V CB 0.791 32.758 31.823 0.241 0.000 0.840 285 V HN 0.463 nan 8.190 nan 0.000 0.437 286 V N 1.579 121.549 119.914 0.093 0.000 2.447 286 V HA 0.434 4.554 4.120 -0.001 0.000 0.292 286 V C -1.796 174.286 176.094 -0.020 0.000 1.021 286 V CA -1.029 61.280 62.300 0.015 0.000 0.850 286 V CB 1.851 33.627 31.823 -0.078 0.000 1.005 286 V HN 0.056 nan 8.190 nan 0.000 0.426 287 P HA -0.079 nan 4.420 nan 0.000 0.215 287 P C -0.283 177.059 177.300 0.070 0.000 1.153 287 P CA 1.313 64.398 63.100 -0.026 0.000 0.853 287 P CB 0.270 31.867 31.700 -0.172 0.000 0.788 288 W N -0.399 120.790 121.300 -0.186 0.000 3.800 288 W HA 0.427 5.086 4.660 -0.001 0.000 0.299 288 W C -2.068 174.345 176.519 -0.176 0.000 1.231 288 W CA -0.861 56.385 57.345 -0.164 0.000 1.232 288 W CB 1.176 30.539 29.460 -0.161 0.000 1.291 288 W HN -0.277 nan 8.180 nan 0.000 0.514 289 V N 3.851 123.178 119.914 -0.979 0.000 2.735 289 V HA 0.779 4.899 4.120 -0.001 0.000 0.310 289 V C -2.436 172.771 176.094 -1.478 0.000 1.061 289 V CA -2.677 58.973 62.300 -1.084 0.000 0.913 289 V CB 1.698 33.185 31.823 -0.559 0.000 1.005 289 V HN 0.448 nan 8.190 nan 0.000 0.428 290 P HA 0.148 nan 4.420 nan 0.000 0.272 290 P C -0.556 176.628 177.300 -0.193 0.000 1.223 290 P CA -0.203 62.443 63.100 -0.758 0.000 0.784 290 P CB 0.505 31.991 31.700 -0.358 0.000 0.923 291 N N 2.013 120.754 118.700 0.068 0.000 2.438 291 N HA 0.026 4.766 4.740 -0.001 0.000 0.267 291 N C -0.118 175.341 175.510 -0.084 0.000 1.222 291 N CA 0.556 53.771 53.050 0.276 0.000 0.930 291 N CB -0.067 38.681 38.487 0.435 0.000 1.083 291 N HN 0.387 nan 8.380 nan 0.000 0.476 292 E N 2.843 122.688 120.200 -0.592 0.000 3.303 292 E HA 0.206 4.556 4.350 -0.001 0.000 0.215 292 E C -2.315 173.494 176.600 -1.319 0.000 1.181 292 E CA -1.525 54.469 56.400 -0.677 0.000 0.998 292 E CB 1.137 30.615 29.700 -0.370 0.000 1.312 292 E HN 0.408 nan 8.360 nan 0.000 0.412 293 P HA 0.013 nan 4.420 nan 0.000 0.269 293 P C -2.075 174.884 177.300 -0.568 0.000 1.209 293 P CA -0.830 61.500 63.100 -1.283 0.000 0.776 293 P CB 0.834 32.242 31.700 -0.487 0.000 0.876 294 P HA 0.220 nan 4.420 nan 0.000 0.272 294 P C 1.016 178.276 177.300 -0.066 0.000 1.276 294 P CA 0.416 63.350 63.100 -0.276 0.000 0.871 294 P CB 0.621 32.299 31.700 -0.036 0.000 1.313 295 R N -1.417 119.026 120.500 -0.095 0.000 2.290 295 R HA 0.099 4.439 4.340 -0.001 0.000 0.197 295 R C 0.278 176.710 176.300 0.220 0.000 0.913 295 R CA -0.146 56.007 56.100 0.089 0.000 1.040 295 R CB -0.508 29.809 30.300 0.029 0.000 0.992 295 R HN 0.251 nan 8.270 nan 0.000 0.500 296 W N 0.897 122.180 121.300 -0.027 0.000 7.168 296 W HA -0.137 4.523 4.660 -0.001 0.000 0.415 296 W C -1.703 174.792 176.519 -0.040 0.000 1.614 296 W CA -0.063 57.252 57.345 -0.049 0.000 1.165 296 W CB -1.198 28.215 29.460 -0.078 0.000 2.824 296 W HN 0.127 nan 8.180 nan 0.000 1.619 297 P HA -0.156 nan 4.420 nan 0.000 0.220 297 P C 1.643 178.995 177.300 0.086 0.000 1.148 297 P CA 2.254 65.396 63.100 0.071 0.000 0.803 297 P CB 0.093 31.809 31.700 0.027 0.000 0.782 298 T N -0.222 114.382 114.554 0.083 0.000 2.777 298 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 298 T C 1.721 176.528 174.700 0.178 0.000 1.040 298 T CA 0.779 62.954 62.100 0.126 0.000 1.141 298 T CB -0.906 67.974 68.868 0.019 0.000 0.868 298 T HN 0.056 nan 8.240 nan 0.000 0.444 299 L N 1.027 122.310 121.223 0.101 0.000 1.994 299 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 299 L C 2.520 179.446 176.870 0.093 0.000 1.071 299 L CA 1.279 56.157 54.840 0.063 0.000 0.745 299 L CB -0.425 41.650 42.059 0.026 0.000 0.892 299 L HN 0.062 nan 8.230 nan 0.000 0.431 300 V N 0.253 120.221 119.914 0.091 0.000 2.282 300 V HA -0.375 3.745 4.120 -0.001 0.000 0.249 300 V C 2.585 178.713 176.094 0.056 0.000 1.057 300 V CA 2.341 64.679 62.300 0.063 0.000 1.032 300 V CB -0.634 31.231 31.823 0.070 0.000 0.645 300 V HN 0.495 nan 8.190 nan 0.000 0.447 301 K N -1.189 119.249 120.400 0.064 0.000 2.057 301 K HA -0.210 4.110 4.320 -0.001 0.000 0.207 301 K C 2.139 178.702 176.600 -0.063 0.000 1.049 301 K CA 1.897 58.180 56.287 -0.007 0.000 0.931 301 K CB -0.271 32.212 32.500 -0.028 0.000 0.714 301 K HN 0.516 nan 8.250 nan 0.000 0.440 302 Y N -0.041 120.250 120.300 -0.015 0.000 2.314 302 Y HA -0.146 4.404 4.550 -0.000 0.000 0.293 302 Y C 2.097 177.986 175.900 -0.018 0.000 1.129 302 Y CA 0.720 58.809 58.100 -0.018 0.000 1.201 302 Y CB 0.136 38.580 38.460 -0.027 0.000 0.999 302 Y HN -0.132 nan 8.280 nan 0.000 0.541 303 V N -0.017 119.959 119.914 0.103 0.000 2.283 303 V HA -0.273 3.846 4.120 -0.001 0.000 0.243 303 V C 2.338 178.434 176.094 0.004 0.000 1.039 303 V CA 1.879 64.202 62.300 0.038 0.000 1.016 303 V CB -0.497 31.328 31.823 0.002 0.000 0.650 303 V HN 0.253 nan 8.190 nan 0.000 0.449 304 K N -0.114 120.282 120.400 -0.008 0.000 2.020 304 K HA -0.317 4.003 4.320 -0.001 0.000 0.212 304 K C 2.348 178.928 176.600 -0.033 0.000 1.050 304 K CA 2.337 58.608 56.287 -0.026 0.000 0.929 304 K CB -0.242 32.253 32.500 -0.008 0.000 0.714 304 K HN 0.521 nan 8.250 nan 0.000 0.443 305 Q N 0.635 120.401 119.800 -0.056 0.000 2.045 305 Q HA -0.219 4.120 4.340 -0.001 0.000 0.206 305 Q C 2.070 178.048 176.000 -0.037 0.000 0.991 305 Q CA 2.237 57.990 55.803 -0.083 0.000 0.851 305 Q CB -0.178 28.444 28.738 -0.192 0.000 0.911 305 Q HN 0.405 nan 8.270 nan 0.000 0.418 306 I N 0.391 120.961 120.570 0.000 0.000 2.113 306 I HA -0.309 3.861 4.170 -0.001 0.000 0.238 306 I C 2.519 178.691 176.117 0.092 0.000 1.070 306 I CA 1.134 62.465 61.300 0.052 0.000 1.332 306 I CB -0.327 37.732 38.000 0.098 0.000 1.044 306 I HN 0.364 nan 8.210 nan 0.000 0.402 307 L N 0.632 121.892 121.223 0.061 0.000 2.046 307 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 307 L C 2.458 179.384 176.870 0.094 0.000 1.077 307 L CA 1.808 56.717 54.840 0.115 0.000 0.747 307 L CB -0.388 41.660 42.059 -0.019 0.000 0.896 307 L HN 0.207 nan 8.230 nan 0.000 0.432 308 E N -0.141 120.053 120.200 -0.010 0.000 2.204 308 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 308 E C 2.133 178.691 176.600 -0.069 0.000 0.989 308 E CA 0.867 57.245 56.400 -0.038 0.000 0.824 308 E CB -0.173 29.519 29.700 -0.013 0.000 0.756 308 E HN 0.726 nan 8.360 nan 0.000 0.477 309 A N 1.321 124.121 122.820 -0.034 0.000 1.845 309 A HA -0.196 4.124 4.320 -0.001 0.000 0.215 309 A C 1.932 179.367 177.584 -0.248 0.000 1.195 309 A CA 1.469 53.477 52.037 -0.047 0.000 0.616 309 A CB -1.202 17.827 19.000 0.048 0.000 0.832 309 A HN 0.558 nan 8.150 nan 0.000 0.443 310 W N 0.903 121.867 121.300 -0.560 0.000 2.335 310 W HA -0.102 4.558 4.660 -0.000 0.000 0.311 310 W C 2.250 178.329 176.519 -0.734 0.000 1.213 310 W CA 2.217 58.880 57.345 -1.138 0.000 1.274 310 W CB -0.455 28.597 29.460 -0.680 0.000 1.148 310 W HN 0.394 nan 8.180 nan 0.000 0.498 311 A N 1.648 123.932 122.820 -0.893 0.000 1.896 311 A HA -0.241 4.078 4.320 -0.001 0.000 0.220 311 A C 2.249 179.423 177.584 -0.684 0.000 1.206 311 A CA 3.426 54.869 52.037 -0.991 0.000 0.647 311 A CB -1.772 16.956 19.000 -0.453 0.000 0.828 311 A HN 0.699 nan 8.150 nan 0.000 0.455 312 A N -0.404 122.151 122.820 -0.442 0.000 1.892 312 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 312 A C 1.906 179.299 177.584 -0.318 0.000 1.188 312 A CA 2.340 54.200 52.037 -0.294 0.000 0.631 312 A CB -0.697 18.200 19.000 -0.172 0.000 0.822 312 A HN 0.655 nan 8.150 nan 0.000 0.447 313 N N -0.499 117.936 118.700 -0.443 0.000 2.387 313 N HA 0.287 5.027 4.740 -0.001 0.000 0.176 313 N C 0.706 175.987 175.510 -0.381 0.000 1.022 313 N CA 0.706 53.580 53.050 -0.293 0.000 0.883 313 N CB -0.280 38.213 38.487 0.011 0.000 1.019 313 N HN 0.445 nan 8.380 nan 0.000 0.435 314 A N 1.202 123.568 122.820 -0.756 0.000 2.520 314 A HA 0.110 4.429 4.320 -0.001 0.000 0.245 314 A C 0.071 177.471 177.584 -0.307 0.000 1.072 314 A CA -0.266 51.429 52.037 -0.569 0.000 0.761 314 A CB -0.059 18.439 19.000 -0.835 0.000 1.004 314 A HN 0.214 nan 8.150 nan 0.000 0.499 315 N N 1.225 119.857 118.700 -0.113 0.000 2.453 315 N HA 0.037 4.777 4.740 -0.001 0.000 0.253 315 N C 0.209 175.659 175.510 -0.099 0.000 1.252 315 N CA 0.018 53.023 53.050 -0.077 0.000 0.917 315 N CB 0.441 38.928 38.487 -0.001 0.000 1.117 315 N HN 0.716 nan 8.380 nan 0.000 0.442 316 K N 1.550 121.877 120.400 -0.121 0.000 2.405 316 K HA -0.196 4.123 4.320 -0.001 0.000 0.273 316 K C -0.192 176.302 176.600 -0.176 0.000 1.116 316 K CA 0.743 56.903 56.287 -0.212 0.000 1.155 316 K CB -0.157 32.190 32.500 -0.256 0.000 0.858 316 K HN 0.583 nan 8.250 nan 0.000 0.477 317 H N 0.501 119.581 119.070 0.017 0.000 4.538 317 H HA -0.198 4.357 4.556 -0.001 0.000 0.100 317 H C -0.376 174.926 175.328 -0.044 0.000 0.610 317 H CA 1.176 57.217 56.048 -0.012 0.000 1.104 317 H CB -1.107 28.694 29.762 0.064 0.000 0.456 317 H HN 0.857 nan 8.280 nan 0.000 0.738 318 E N 3.861 124.130 120.200 0.116 0.000 2.562 318 E HA 0.054 4.404 4.350 -0.001 0.000 0.241 318 E C 0.418 177.160 176.600 0.237 0.000 1.136 318 E CA 0.143 56.625 56.400 0.137 0.000 0.952 318 E CB 0.336 30.112 29.700 0.126 0.000 0.975 318 E HN 0.240 nan 8.360 nan 0.000 0.494 319 R N 3.092 123.680 120.500 0.147 0.000 2.652 319 R HA 0.118 4.458 4.340 -0.001 0.000 0.272 319 R C 1.510 177.835 176.300 0.041 0.000 1.162 319 R CA -0.446 55.700 56.100 0.076 0.000 1.199 319 R CB 0.255 30.478 30.300 -0.128 0.000 1.166 319 R HN 0.639 nan 8.270 nan 0.000 0.597 320 L N 0.769 121.708 121.223 -0.474 0.000 2.017 320 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 320 L C 2.130 178.937 176.870 -0.106 0.000 1.073 320 L CA 1.396 55.963 54.840 -0.455 0.000 0.745 320 L CB -0.201 41.418 42.059 -0.733 0.000 0.894 320 L HN 0.619 nan 8.230 nan 0.000 0.432 321 I N 0.070 120.535 120.570 -0.175 0.000 2.493 321 I HA -0.262 3.908 4.170 -0.001 0.000 0.254 321 I C 2.195 178.241 176.117 -0.119 0.000 1.160 321 I CA 1.523 62.721 61.300 -0.170 0.000 1.445 321 I CB -0.211 37.719 38.000 -0.116 0.000 1.086 321 I HN 0.333 nan 8.210 nan 0.000 0.433 322 E N -0.886 119.299 120.200 -0.025 0.000 2.046 322 E HA -0.248 4.102 4.350 -0.001 0.000 0.190 322 E C 1.778 178.433 176.600 0.091 0.000 0.982 322 E CA 1.284 57.698 56.400 0.024 0.000 0.800 322 E CB -0.423 29.310 29.700 0.055 0.000 0.756 322 E HN 0.609 nan 8.360 nan 0.000 0.449 323 W N 1.529 122.814 121.300 -0.025 0.000 2.301 323 W HA -0.307 4.352 4.660 -0.001 0.000 0.325 323 W C 2.025 178.472 176.519 -0.119 0.000 1.250 323 W CA 1.576 58.924 57.345 0.006 0.000 1.261 323 W CB -0.832 28.736 29.460 0.180 0.000 1.157 323 W HN -0.143 nan 8.180 nan 0.000 0.473 324 V N 1.231 120.949 119.914 -0.328 0.000 2.332 324 V HA -0.352 3.767 4.120 -0.001 0.000 0.248 324 V C 2.213 177.995 176.094 -0.521 0.000 1.055 324 V CA 2.447 64.297 62.300 -0.750 0.000 1.038 324 V CB -1.153 29.915 31.823 -1.258 0.000 0.651 324 V HN 0.088 nan 8.190 nan 0.000 0.450 325 D N -0.528 119.689 120.400 -0.304 0.000 2.149 325 D HA -0.211 4.428 4.640 -0.001 0.000 0.194 325 D C 2.287 178.500 176.300 -0.144 0.000 1.001 325 D CA 1.466 55.362 54.000 -0.173 0.000 0.849 325 D CB -0.242 40.506 40.800 -0.086 0.000 0.939 325 D HN 0.341 nan 8.370 nan 0.000 0.449 326 R N 0.407 120.826 120.500 -0.134 0.000 2.052 326 R HA 0.007 4.346 4.340 -0.001 0.000 0.224 326 R C 2.601 178.815 176.300 -0.143 0.000 1.149 326 R CA 0.750 56.798 56.100 -0.087 0.000 0.962 326 R CB -0.219 30.081 30.300 -0.001 0.000 0.856 326 R HN 0.303 nan 8.270 nan 0.000 0.433 327 I N -1.779 118.632 120.570 -0.265 0.000 2.617 327 I HA 0.217 4.387 4.170 -0.001 0.000 0.256 327 I C 0.783 176.750 176.117 -0.250 0.000 1.167 327 I CA 0.831 61.965 61.300 -0.276 0.000 1.469 327 I CB -0.303 37.441 38.000 -0.426 0.000 1.098 327 I HN 0.284 nan 8.210 nan 0.000 0.436 328 G N 0.567 109.169 108.800 -0.330 0.000 2.781 328 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.683 328 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.683 328 G C -0.488 174.250 174.900 -0.269 0.000 1.390 328 G CA -0.054 44.886 45.100 -0.266 0.000 0.850 328 G HN 0.470 nan 8.290 nan 0.000 0.557 329 W N 0.151 121.451 121.300 0.000 0.000 2.518 329 W HA 0.222 4.881 4.660 -0.000 0.000 0.273 329 W C 2.439 179.111 176.519 0.255 0.000 1.247 329 W CA 1.005 58.450 57.345 0.167 0.000 1.288 329 W CB -0.054 29.520 29.460 0.190 0.000 1.107 329 W HN 0.812 nan 8.180 nan 0.000 0.586 330 E N 0.764 121.120 120.200 0.261 0.000 2.021 330 E HA -0.237 4.113 4.350 -0.001 0.000 0.200 330 E C 2.128 178.824 176.600 0.161 0.000 1.015 330 E CA 1.746 58.238 56.400 0.153 0.000 0.824 330 E CB -0.477 29.255 29.700 0.054 0.000 0.762 330 E HN 0.099 nan 8.360 nan 0.000 0.454 331 R N -0.086 120.453 120.500 0.064 0.000 2.189 331 R HA -0.077 4.262 4.340 -0.001 0.000 0.223 331 R C 2.318 178.609 176.300 -0.016 0.000 1.092 331 R CA 0.812 56.917 56.100 0.008 0.000 0.989 331 R CB -0.628 29.633 30.300 -0.065 0.000 0.876 331 R HN 0.256 nan 8.270 nan 0.000 0.457 332 F N 1.028 120.875 119.950 -0.171 0.000 2.113 332 F HA -0.127 4.399 4.527 -0.001 0.000 0.297 332 F C 1.832 177.616 175.800 -0.026 0.000 1.103 332 F CA 1.220 59.055 58.000 -0.276 0.000 1.248 332 F CB -0.388 38.383 39.000 -0.382 0.000 0.999 332 F HN -0.201 nan 8.300 nan 0.000 0.475 333 F N 1.134 121.138 119.950 0.089 0.000 2.293 333 F HA -0.119 4.408 4.527 -0.001 0.000 0.300 333 F C 2.293 178.082 175.800 -0.019 0.000 1.086 333 F CA 1.583 59.610 58.000 0.045 0.000 1.375 333 F CB -0.534 38.606 39.000 0.233 0.000 1.045 333 F HN 0.089 nan 8.300 nan 0.000 0.516 334 E N 0.284 120.572 120.200 0.147 0.000 2.008 334 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 334 E C 2.306 178.923 176.600 0.029 0.000 0.986 334 E CA 1.230 57.683 56.400 0.089 0.000 0.807 334 E CB -0.472 29.273 29.700 0.076 0.000 0.766 334 E HN 0.344 nan 8.360 nan 0.000 0.450 335 L N 1.181 122.408 121.223 0.007 0.000 2.079 335 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 335 L C 2.821 179.685 176.870 -0.010 0.000 1.081 335 L CA 1.626 56.490 54.840 0.041 0.000 0.752 335 L CB -0.988 41.171 42.059 0.167 0.000 0.896 335 L HN 0.326 nan 8.230 nan 0.000 0.433 336 T N -3.424 111.037 114.554 -0.154 0.000 3.055 336 T HA 0.102 4.452 4.350 -0.001 0.000 0.265 336 T C 1.507 176.144 174.700 -0.105 0.000 1.111 336 T CA 0.510 62.489 62.100 -0.202 0.000 1.118 336 T CB 0.002 68.552 68.868 -0.529 0.000 0.909 336 T HN 0.502 nan 8.240 nan 0.000 0.501 337 G N 1.323 110.098 108.800 -0.042 0.000 2.160 337 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.251 337 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.251 337 G C -0.103 174.853 174.900 0.093 0.000 1.008 337 G CA 0.347 45.462 45.100 0.026 0.000 0.724 337 G HN 0.662 nan 8.290 nan 0.000 0.514 338 L N -0.598 120.705 121.223 0.133 0.000 2.375 338 L HA 0.680 5.020 4.340 -0.001 0.000 0.268 338 L C 0.653 177.780 176.870 0.429 0.000 1.058 338 L CA -0.918 54.087 54.840 0.276 0.000 0.803 338 L CB 1.369 43.563 42.059 0.224 0.000 1.212 338 L HN 0.241 nan 8.230 nan 0.000 0.451 339 E N 0.927 121.362 120.200 0.391 0.000 2.191 339 E HA 0.251 4.601 4.350 -0.001 0.000 0.278 339 E C -1.603 175.176 176.600 0.298 0.000 0.972 339 E CA -0.726 55.859 56.400 0.309 0.000 0.804 339 E CB 1.455 31.272 29.700 0.195 0.000 1.110 339 E HN 0.371 nan 8.360 nan 0.000 0.394 340 F N 4.158 124.069 119.950 -0.065 0.000 2.424 340 F HA 0.213 4.739 4.527 -0.001 0.000 0.356 340 F C 0.130 175.884 175.800 -0.076 0.000 1.110 340 F CA -0.032 57.803 58.000 -0.276 0.000 1.161 340 F CB 0.731 39.350 39.000 -0.635 0.000 1.115 340 F HN 0.391 nan 8.300 nan 0.000 0.507 341 T N 1.406 115.716 114.554 -0.407 0.000 2.927 341 T HA 0.279 4.629 4.350 -0.001 0.000 0.286 341 T C 0.620 175.066 174.700 -0.423 0.000 1.040 341 T CA -0.418 61.564 62.100 -0.197 0.000 1.010 341 T CB 1.528 70.468 68.868 0.121 0.000 1.177 341 T HN 0.559 nan 8.240 nan 0.000 0.546 342 Q N -0.085 119.554 119.800 -0.268 0.000 2.291 342 Q HA -0.093 4.246 4.340 -0.001 0.000 0.205 342 Q C 1.404 177.211 176.000 -0.321 0.000 0.970 342 Q CA 1.887 57.519 55.803 -0.285 0.000 0.876 342 Q CB -1.197 27.396 28.738 -0.243 0.000 0.935 342 Q HN 0.908 nan 8.270 nan 0.000 0.455 343 H N -0.213 118.743 119.070 -0.190 0.000 2.457 343 H HA -0.044 4.512 4.556 -0.001 0.000 0.297 343 H C 0.749 175.967 175.328 -0.183 0.000 1.092 343 H CA 1.130 57.095 56.048 -0.139 0.000 1.309 343 H CB 0.067 29.773 29.762 -0.094 0.000 1.382 343 H HN 0.133 nan 8.280 nan 0.000 0.535 344 L N 0.372 121.450 121.223 -0.241 0.000 2.599 344 L HA 0.125 4.464 4.340 -0.001 0.000 0.230 344 L C 0.248 177.009 176.870 -0.182 0.000 1.141 344 L CA 0.319 54.980 54.840 -0.298 0.000 0.877 344 L CB -0.406 41.280 42.059 -0.622 0.000 1.009 344 L HN 0.228 nan 8.230 nan 0.000 0.447 345 I N 0.157 120.645 120.570 -0.137 0.000 2.337 345 I HA 0.055 4.224 4.170 -0.001 0.000 0.291 345 I C 0.358 176.470 176.117 -0.010 0.000 1.046 345 I CA -0.547 60.752 61.300 -0.002 0.000 1.324 345 I CB 0.535 38.553 38.000 0.030 0.000 1.409 345 I HN -0.060 nan 8.210 nan 0.000 0.494 346 D N 6.189 126.593 120.400 0.007 0.000 2.493 346 D HA -0.046 4.594 4.640 -0.001 0.000 0.240 346 D C 0.179 176.499 176.300 0.032 0.000 1.142 346 D CA 0.378 54.391 54.000 0.020 0.000 0.872 346 D CB 0.775 41.590 40.800 0.026 0.000 1.173 346 D HN 0.628 nan 8.370 nan 0.000 0.467 347 D N 1.936 122.368 120.400 0.053 0.000 2.562 347 D HA -0.062 4.578 4.640 -0.001 0.000 0.246 347 D C -0.270 176.080 176.300 0.084 0.000 1.347 347 D CA -0.499 53.527 54.000 0.043 0.000 0.800 347 D CB -1.145 39.664 40.800 0.015 0.000 1.111 347 D HN 0.229 nan 8.370 nan 0.000 0.508 348 Y N 2.545 122.821 120.300 -0.042 0.000 2.640 348 Y HA 0.264 4.813 4.550 -0.001 0.000 0.355 348 Y C 1.424 177.296 175.900 -0.048 0.000 1.088 348 Y CA -0.455 57.616 58.100 -0.049 0.000 1.443 348 Y CB 0.502 38.932 38.460 -0.049 0.000 1.224 348 Y HN -0.189 nan 8.280 nan 0.000 0.516 349 R N 3.742 124.074 120.500 -0.279 0.000 2.148 349 R HA -0.137 4.202 4.340 -0.001 0.000 0.227 349 R C 1.922 178.054 176.300 -0.281 0.000 1.103 349 R CA 1.098 57.066 56.100 -0.221 0.000 0.983 349 R CB -0.094 30.104 30.300 -0.170 0.000 0.874 349 R HN 0.792 nan 8.270 nan 0.000 0.451 350 I N 0.897 121.170 120.570 -0.495 0.000 2.617 350 I HA -0.092 4.078 4.170 -0.001 0.000 0.256 350 I C -0.073 175.884 176.117 -0.267 0.000 1.167 350 I CA 0.594 61.667 61.300 -0.378 0.000 1.469 350 I CB 0.205 37.943 38.000 -0.437 0.000 1.098 350 I HN -0.038 nan 8.210 nan 0.000 0.436 351 T N 4.747 119.160 114.554 -0.235 0.000 2.888 351 T HA 0.150 4.500 4.350 -0.001 0.000 0.301 351 T C -2.136 172.448 174.700 -0.194 0.000 1.001 351 T CA -0.841 61.168 62.100 -0.152 0.000 1.147 351 T CB 0.316 69.163 68.868 -0.034 0.000 0.931 351 T HN 0.226 nan 8.240 nan 0.000 0.541 352 P HA 0.130 nan 4.420 nan 0.000 0.279 352 P C 0.229 177.285 177.300 -0.408 0.000 1.239 352 P CA -0.636 62.169 63.100 -0.493 0.000 0.789 352 P CB 0.827 31.848 31.700 -1.132 0.000 0.933 353 Y N 3.579 123.685 120.300 -0.324 0.000 2.207 353 Y HA -0.272 4.278 4.550 -0.001 0.000 0.287 353 Y C 2.039 177.825 175.900 -0.191 0.000 1.156 353 Y CA 1.791 59.783 58.100 -0.181 0.000 1.182 353 Y CB -0.694 37.715 38.460 -0.085 0.000 0.979 353 Y HN 0.301 nan 8.280 nan 0.000 0.521 354 F N -1.689 118.257 119.950 -0.007 0.000 2.408 354 F HA -0.161 4.365 4.527 -0.001 0.000 0.300 354 F C 1.906 177.322 175.800 -0.640 0.000 1.090 354 F CA 0.754 58.621 58.000 -0.221 0.000 1.427 354 F CB -1.916 36.985 39.000 -0.166 0.000 1.070 354 F HN 0.169 nan 8.300 nan 0.000 0.549 355 Y N 2.526 122.445 120.300 -0.635 0.000 2.293 355 Y HA -0.132 4.417 4.550 -0.001 0.000 0.291 355 Y C 2.628 178.321 175.900 -0.346 0.000 1.137 355 Y CA 1.278 59.038 58.100 -0.567 0.000 1.202 355 Y CB -0.892 37.368 38.460 -0.334 0.000 0.990 355 Y HN 0.237 nan 8.280 nan 0.000 0.537 356 S N -0.693 114.688 115.700 -0.532 0.000 2.469 356 S HA -0.166 4.303 4.470 -0.001 0.000 0.238 356 S C 1.465 175.831 174.600 -0.390 0.000 0.998 356 S CA 1.388 59.271 58.200 -0.529 0.000 0.957 356 S CB -0.443 62.399 63.200 -0.597 0.000 0.764 356 S HN 0.699 nan 8.310 nan 0.000 0.514 357 E N -0.303 119.706 120.200 -0.319 0.000 2.447 357 E HA 0.236 4.586 4.350 -0.001 0.000 0.195 357 E C -0.493 176.142 176.600 0.059 0.000 1.028 357 E CA -0.312 56.026 56.400 -0.105 0.000 0.876 357 E CB 0.136 29.833 29.700 -0.005 0.000 0.885 357 E HN 0.424 nan 8.360 nan 0.000 0.500 358 F N 1.410 121.292 119.950 -0.113 0.000 2.450 358 F HA 0.170 4.697 4.527 -0.001 0.000 0.339 358 F C 1.061 176.784 175.800 -0.127 0.000 1.146 358 F CA -0.885 57.066 58.000 -0.080 0.000 1.267 358 F CB 0.283 39.276 39.000 -0.011 0.000 1.178 358 F HN -0.217 nan 8.300 nan 0.000 0.585 359 R N 1.895 122.463 120.500 0.114 0.000 2.325 359 R HA 0.453 4.793 4.340 -0.001 0.000 0.323 359 R C -0.301 176.028 176.300 0.049 0.000 1.177 359 R CA -0.190 55.934 56.100 0.040 0.000 1.018 359 R CB -0.144 30.165 30.300 0.015 0.000 1.070 359 R HN 0.662 nan 8.270 nan 0.000 0.495 360 A N 3.320 126.153 122.820 0.021 0.000 3.019 360 A HA 0.198 4.517 4.320 -0.001 0.000 0.262 360 A C -0.227 177.387 177.584 0.050 0.000 1.509 360 A CA -0.011 52.057 52.037 0.052 0.000 1.159 360 A CB 0.063 19.076 19.000 0.021 0.000 1.042 360 A HN 0.557 nan 8.150 nan 0.000 0.641 361 S N -1.472 114.265 115.700 0.061 0.000 2.567 361 S HA 0.412 4.881 4.470 -0.001 0.000 0.270 361 S C 0.860 175.513 174.600 0.089 0.000 1.152 361 S CA 0.319 58.549 58.200 0.051 0.000 0.835 361 S CB 0.961 64.177 63.200 0.027 0.000 1.115 361 S HN 0.811 nan 8.310 nan 0.000 0.459 362 T N 0.312 114.885 114.554 0.032 0.000 3.100 362 T HA 0.223 4.573 4.350 -0.001 0.000 0.253 362 T C 0.379 174.915 174.700 -0.274 0.000 1.118 362 T CA 0.310 62.401 62.100 -0.014 0.000 1.058 362 T CB -0.285 68.544 68.868 -0.065 0.000 0.953 362 T HN 0.564 nan 8.240 nan 0.000 0.515 363 Q N 1.711 121.417 119.800 -0.156 0.000 2.307 363 Q HA 0.515 4.854 4.340 -0.001 0.000 0.261 363 Q C -0.986 174.933 176.000 -0.135 0.000 1.051 363 Q CA -0.292 55.370 55.803 -0.234 0.000 0.911 363 Q CB 0.055 28.729 28.738 -0.106 0.000 1.227 363 Q HN 0.737 nan 8.270 nan 0.000 0.418 364 F N -1.017 118.788 119.950 -0.242 0.000 2.770 364 F HA 0.510 5.036 4.527 -0.001 0.000 0.313 364 F C -1.310 174.262 175.800 -0.380 0.000 1.154 364 F CA -1.557 56.278 58.000 -0.274 0.000 0.923 364 F CB 1.040 39.864 39.000 -0.293 0.000 1.301 364 F HN -0.005 nan 8.300 nan 0.000 0.449 365 K N 1.023 121.417 120.400 -0.011 0.000 2.118 365 K HA 0.356 4.675 4.320 -0.001 0.000 0.267 365 K C -1.183 175.420 176.600 0.005 0.000 0.991 365 K CA -0.479 55.769 56.287 -0.065 0.000 0.916 365 K CB 1.360 33.870 32.500 0.016 0.000 1.041 365 K HN 0.645 nan 8.250 nan 0.000 0.455 366 W N 0.000 121.391 121.300 0.152 0.000 2.388 366 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 366 W CA 0.000 57.433 57.345 0.147 0.000 1.226 366 W CB 0.000 29.520 29.460 0.099 0.000 1.126 366 W HN 0.000 nan 8.180 nan 0.000 0.535