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 2x54_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFSP NSTEFPVGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.868 68.868 0.001 0.000 0.612 3 I N 2.205 122.764 120.570 -0.019 0.000 2.362 3 I HA 0.464 4.634 4.170 0.000 0.000 0.289 3 I C 0.049 176.131 176.117 -0.059 0.000 0.994 3 I CA -0.911 60.370 61.300 -0.032 0.000 1.158 3 I CB 1.744 39.708 38.000 -0.060 0.000 1.315 3 I HN 0.393 nan 8.210 nan 0.000 0.451 4 K N 5.695 126.068 120.400 -0.044 0.000 2.263 4 K HA 0.410 4.730 4.320 0.000 0.000 0.272 4 K C -0.940 175.459 176.600 -0.334 0.000 1.033 4 K CA -0.516 55.677 56.287 -0.157 0.000 0.884 4 K CB 1.395 33.877 32.500 -0.029 0.000 1.107 4 K HN 0.552 nan 8.250 nan 0.000 0.460 5 N N 1.812 120.201 118.700 -0.519 0.000 2.473 5 N HA 0.360 5.100 4.740 0.000 0.000 0.291 5 N C -0.014 175.100 175.510 -0.660 0.000 1.083 5 N CA -0.313 52.416 53.050 -0.535 0.000 0.951 5 N CB 0.812 38.667 38.487 -1.054 0.000 1.164 5 N HN 0.368 nan 8.380 nan 0.000 0.480 6 F N -0.941 119.123 119.950 0.190 0.000 2.347 6 F HA 0.152 4.679 4.527 0.000 0.000 0.266 6 F C 1.265 177.105 175.800 0.066 0.000 0.884 6 F CA -0.145 57.935 58.000 0.134 0.000 1.123 6 F CB 0.172 39.208 39.000 0.060 0.000 1.098 6 F HN 0.271 nan 8.300 nan 0.000 0.803 7 T N 2.524 117.097 114.554 0.031 0.000 4.099 7 T HA 0.289 4.639 4.350 0.000 0.000 0.223 7 T C -0.918 173.358 174.700 -0.707 0.000 0.968 7 T CA 0.493 62.423 62.100 -0.284 0.000 0.966 7 T CB -1.510 67.164 68.868 -0.324 0.000 1.328 7 T HN -0.120 nan 8.240 nan 0.000 0.783 8 F N 0.668 120.604 119.950 -0.023 0.000 2.613 8 F HA 0.510 5.037 4.527 0.000 0.000 0.310 8 F C -0.131 175.778 175.800 0.181 0.000 1.085 8 F CA -2.421 55.559 58.000 -0.032 0.000 0.945 8 F CB 1.302 40.064 39.000 -0.396 0.000 1.298 8 F HN 0.264 nan 8.300 nan 0.000 0.455 9 F N 0.868 120.990 119.950 0.286 0.000 2.484 9 F HA 0.535 5.062 4.527 0.000 0.000 0.360 9 F C -0.068 175.942 175.800 0.350 0.000 1.101 9 F CA -0.195 57.956 58.000 0.252 0.000 1.251 9 F CB 0.672 39.763 39.000 0.151 0.000 1.132 9 F HN 0.277 nan 8.300 nan 0.000 0.570 10 S N 7.511 123.275 115.700 0.105 0.000 2.415 10 S HA 0.237 4.707 4.470 0.000 0.000 0.313 10 S C -1.725 172.767 174.600 -0.180 0.000 1.067 10 S CA -0.850 57.272 58.200 -0.131 0.000 1.099 10 S CB 1.005 64.183 63.200 -0.038 0.000 0.991 10 S HN 0.584 nan 8.310 nan 0.000 0.491 11 P HA -0.082 nan 4.420 nan 0.000 0.216 11 P C 0.519 177.821 177.300 0.003 0.000 1.150 11 P CA 1.119 64.138 63.100 -0.135 0.000 0.843 11 P CB 0.144 31.713 31.700 -0.218 0.000 0.787 12 N N -1.826 116.829 118.700 -0.076 0.000 2.275 12 N HA 0.098 4.838 4.740 0.000 0.000 0.236 12 N C -0.163 175.324 175.510 -0.038 0.000 1.154 12 N CA 0.104 53.128 53.050 -0.044 0.000 0.866 12 N CB 0.205 38.651 38.487 -0.069 0.000 1.093 12 N HN -0.107 nan 8.380 nan 0.000 0.515 13 S N -0.762 114.927 115.700 -0.018 0.000 3.358 13 S HA -0.185 4.285 4.470 0.000 0.000 0.309 13 S C 1.376 175.958 174.600 -0.031 0.000 1.247 13 S CA 1.759 59.961 58.200 0.004 0.000 0.961 13 S CB -1.687 61.529 63.200 0.026 0.000 1.074 13 S HN 0.729 nan 8.310 nan 0.000 0.625 14 T N -3.417 111.081 114.554 -0.094 0.000 2.969 14 T HA 0.315 4.665 4.350 0.000 0.000 0.258 14 T C 1.089 175.664 174.700 -0.208 0.000 0.962 14 T CA 0.416 62.450 62.100 -0.111 0.000 0.903 14 T CB 0.151 68.962 68.868 -0.096 0.000 1.177 14 T HN 0.173 nan 8.240 nan 0.000 0.511 15 E N 1.698 121.672 120.200 -0.376 0.000 2.049 15 E HA 0.030 4.380 4.350 0.000 0.000 0.198 15 E C -0.343 175.738 176.600 -0.865 0.000 1.007 15 E CA 1.395 57.330 56.400 -0.775 0.000 0.809 15 E CB -0.246 28.724 29.700 -1.217 0.000 0.749 15 E HN 0.657 nan 8.360 nan 0.000 0.450 16 F N 0.865 120.769 119.950 -0.076 0.000 2.449 16 F HA 0.317 4.844 4.527 0.000 0.000 0.329 16 F C -2.196 173.607 175.800 0.006 0.000 1.245 16 F CA -2.892 55.058 58.000 -0.084 0.000 1.193 16 F CB 0.485 39.442 39.000 -0.072 0.000 1.425 16 F HN -0.154 nan 8.300 nan 0.000 0.544 17 P HA 0.147 nan 4.420 nan 0.000 0.276 17 P C -0.464 177.014 177.300 0.297 0.000 1.230 17 P CA -0.149 63.050 63.100 0.166 0.000 0.776 17 P CB 2.367 34.128 31.700 0.102 0.000 0.888 18 V N 2.955 123.033 119.914 0.274 0.000 2.350 18 V HA 0.655 4.775 4.120 0.000 0.000 0.276 18 V C 0.306 176.481 176.094 0.136 0.000 1.028 18 V CA -0.165 62.314 62.300 0.298 0.000 0.860 18 V CB 0.465 32.433 31.823 0.243 0.000 0.990 18 V HN 0.706 nan 8.190 nan 0.000 0.453 19 G N 4.339 113.195 108.800 0.092 0.000 2.537 19 G HA2 0.366 4.326 3.960 0.000 0.000 0.273 19 G HA3 0.366 4.326 3.960 0.000 0.000 0.273 19 G C 0.973 175.847 174.900 -0.042 0.000 1.189 19 G CA 0.101 45.218 45.100 0.029 0.000 0.881 19 G HN 1.395 nan 8.290 nan 0.000 0.535 20 S N 0.476 116.170 115.700 -0.009 0.000 2.402 20 S HA -0.181 4.289 4.470 0.000 0.000 0.229 20 S C 1.977 176.552 174.600 -0.042 0.000 1.021 20 S CA 1.373 59.568 58.200 -0.008 0.000 0.974 20 S CB -0.349 62.873 63.200 0.037 0.000 0.800 20 S HN 0.748 nan 8.310 nan 0.000 0.484 21 N N 3.018 121.689 118.700 -0.047 0.000 2.188 21 N HA -0.134 4.606 4.740 0.000 0.000 0.184 21 N C 1.100 176.523 175.510 -0.146 0.000 1.018 21 N CA 1.630 54.649 53.050 -0.053 0.000 0.858 21 N CB -1.130 37.344 38.487 -0.021 0.000 0.989 21 N HN 0.633 nan 8.380 nan 0.000 0.426 22 N N 0.822 119.361 118.700 -0.269 0.000 2.142 22 N HA -0.089 4.652 4.740 0.000 0.000 0.186 22 N C 0.952 176.192 175.510 -0.450 0.000 1.023 22 N CA 1.274 54.025 53.050 -0.499 0.000 0.852 22 N CB -0.090 37.788 38.487 -1.016 0.000 0.998 22 N HN 0.155 nan 8.380 nan 0.000 0.424 23 D N 0.022 120.177 120.400 -0.409 0.000 2.144 23 D HA -0.031 4.609 4.640 0.000 0.000 0.200 23 D C 2.124 178.012 176.300 -0.687 0.000 0.978 23 D CA 0.842 54.468 54.000 -0.624 0.000 0.833 23 D CB -0.665 39.826 40.800 -0.516 0.000 0.961 23 D HN 0.323 nan 8.370 nan 0.000 0.470 24 G N 0.939 109.573 108.800 -0.277 0.000 2.459 24 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 24 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 24 G C 1.623 176.469 174.900 -0.090 0.000 1.183 24 G CA 0.829 45.886 45.100 -0.072 0.000 0.776 24 G HN 0.268 nan 8.290 nan 0.000 0.552 25 K N -0.335 119.990 120.400 -0.125 0.000 2.057 25 K HA -0.007 4.313 4.320 0.000 0.000 0.207 25 K C 2.416 178.941 176.600 -0.124 0.000 1.049 25 K CA 1.070 57.296 56.287 -0.101 0.000 0.931 25 K CB -0.326 32.122 32.500 -0.086 0.000 0.714 25 K HN 0.293 nan 8.250 nan 0.000 0.440 26 L N 0.496 121.587 121.223 -0.220 0.000 1.989 26 L HA -0.228 4.112 4.340 0.000 0.000 0.211 26 L C 2.052 178.886 176.870 -0.059 0.000 1.071 26 L CA 1.820 56.545 54.840 -0.193 0.000 0.749 26 L CB -0.653 41.209 42.059 -0.328 0.000 0.890 26 L HN 0.108 nan 8.230 nan 0.000 0.431 27 Y N -0.456 119.815 120.300 -0.048 0.000 2.181 27 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 27 Y C 2.601 178.470 175.900 -0.052 0.000 1.146 27 Y CA 1.488 59.563 58.100 -0.041 0.000 1.164 27 Y CB -1.044 37.401 38.460 -0.025 0.000 0.982 27 Y HN 0.226 nan 8.280 nan 0.000 0.515 28 M N -1.093 118.550 119.600 0.072 0.000 2.108 28 M HA -0.275 4.205 4.480 0.000 0.000 0.261 28 M C 2.163 178.447 176.300 -0.027 0.000 1.066 28 M CA 1.844 57.127 55.300 -0.028 0.000 1.107 28 M CB -0.454 32.065 32.600 -0.135 0.000 1.356 28 M HN 0.261 nan 8.290 nan 0.000 0.406 29 M N -0.257 119.332 119.600 -0.019 0.000 2.175 29 M HA -0.156 4.324 4.480 0.000 0.000 0.264 29 M C 2.038 178.340 176.300 0.003 0.000 1.063 29 M CA 1.377 56.669 55.300 -0.014 0.000 1.119 29 M CB -0.345 32.244 32.600 -0.017 0.000 1.377 29 M HN 0.262 nan 8.290 nan 0.000 0.415 30 L N -1.145 120.095 121.223 0.028 0.000 2.056 30 L HA -0.178 4.162 4.340 0.000 0.000 0.207 30 L C 2.542 179.420 176.870 0.014 0.000 1.078 30 L CA 1.320 56.179 54.840 0.031 0.000 0.749 30 L CB -0.783 41.316 42.059 0.067 0.000 0.901 30 L HN 0.290 nan 8.230 nan 0.000 0.433 31 T N -1.104 113.457 114.554 0.012 0.000 3.067 31 T HA 0.130 4.480 4.350 0.000 0.000 0.257 31 T C 1.048 175.739 174.700 -0.014 0.000 1.105 31 T CA 0.721 62.818 62.100 -0.006 0.000 1.104 31 T CB -0.129 68.732 68.868 -0.011 0.000 0.925 31 T HN 0.594 nan 8.240 nan 0.000 0.498 32 G N 2.759 111.549 108.800 -0.017 0.000 2.326 32 G HA2 -0.209 3.751 3.960 0.000 0.000 0.286 32 G HA3 -0.209 3.751 3.960 0.000 0.000 0.286 32 G C -0.125 174.755 174.900 -0.033 0.000 1.096 32 G CA 0.484 45.570 45.100 -0.023 0.000 1.003 32 G HN 0.770 nan 8.290 nan 0.000 0.503 33 M N -0.793 118.776 119.600 -0.052 0.000 2.528 33 M HA 0.822 5.302 4.480 0.000 0.000 0.321 33 M C -0.226 176.000 176.300 -0.124 0.000 1.153 33 M CA -0.910 54.348 55.300 -0.069 0.000 0.951 33 M CB 1.960 34.521 32.600 -0.064 0.000 1.705 33 M HN 0.147 nan 8.290 nan 0.000 0.451 34 D N 1.116 121.450 120.400 -0.110 0.000 2.588 34 D HA 0.238 4.878 4.640 0.000 0.000 0.268 34 D C -0.053 176.134 176.300 -0.188 0.000 1.176 34 D CA -0.319 53.590 54.000 -0.153 0.000 1.080 34 D CB 0.161 40.947 40.800 -0.024 0.000 1.186 34 D HN 0.689 nan 8.370 nan 0.000 0.619 35 Y N -1.111 119.209 120.300 0.034 0.000 2.529 35 Y HA 0.200 4.750 4.550 0.000 0.000 0.290 35 Y C 1.633 177.560 175.900 0.046 0.000 1.177 35 Y CA 0.221 58.346 58.100 0.042 0.000 1.305 35 Y CB 0.065 38.547 38.460 0.038 0.000 1.047 35 Y HN 0.081 nan 8.280 nan 0.000 0.522 36 R N -1.074 119.509 120.500 0.139 0.000 2.393 36 R HA 0.175 4.515 4.340 0.000 0.000 0.244 36 R C 0.439 176.782 176.300 0.071 0.000 0.920 36 R CA 0.208 56.370 56.100 0.104 0.000 1.076 36 R CB 0.579 30.929 30.300 0.084 0.000 1.119 36 R HN 0.020 nan 8.270 nan 0.000 0.524 37 T N 0.071 114.658 114.554 0.056 0.000 2.804 37 T HA 0.590 4.940 4.350 0.000 0.000 0.290 37 T C -1.448 173.272 174.700 0.033 0.000 1.099 37 T CA -0.709 61.414 62.100 0.037 0.000 1.011 37 T CB 1.377 70.253 68.868 0.014 0.000 1.291 37 T HN 0.081 nan 8.240 nan 0.000 0.523 38 I N -0.647 119.933 120.570 0.015 0.000 3.264 38 I HA 0.754 4.924 4.170 0.000 0.000 0.315 38 I C -1.541 174.548 176.117 -0.047 0.000 1.154 38 I CA -1.297 59.995 61.300 -0.015 0.000 0.962 38 I CB 1.916 39.907 38.000 -0.016 0.000 1.265 38 I HN 0.521 nan 8.210 nan 0.000 0.463 39 R N 2.560 123.007 120.500 -0.088 0.000 2.480 39 R HA 0.614 4.955 4.340 0.000 0.000 0.306 39 R C -0.766 175.431 176.300 -0.172 0.000 0.958 39 R CA -0.639 55.400 56.100 -0.101 0.000 0.861 39 R CB 1.952 32.206 30.300 -0.077 0.000 1.171 39 R HN 0.723 nan 8.270 nan 0.000 0.445 40 R N 2.314 122.709 120.500 -0.174 0.000 2.604 40 R HA 0.414 4.754 4.340 0.000 0.000 0.281 40 R C -1.514 174.628 176.300 -0.265 0.000 1.020 40 R CA -0.705 55.251 56.100 -0.241 0.000 0.899 40 R CB 1.910 32.098 30.300 -0.188 0.000 1.205 40 R HN 0.484 nan 8.270 nan 0.000 0.450 41 K N 2.322 122.498 120.400 -0.373 0.000 2.565 41 K HA 0.304 4.624 4.320 0.000 0.000 0.249 41 K C -1.699 174.521 176.600 -0.634 0.000 0.958 41 K CA -0.477 55.454 56.287 -0.593 0.000 0.806 41 K CB 1.334 33.242 32.500 -0.986 0.000 1.194 41 K HN 0.400 nan 8.250 nan 0.000 0.434 42 D N 4.611 124.761 120.400 -0.416 0.000 2.393 42 D HA 0.104 4.744 4.640 0.000 0.000 0.232 42 D C 0.254 176.403 176.300 -0.252 0.000 1.192 42 D CA -0.095 53.775 54.000 -0.217 0.000 0.882 42 D CB 0.227 40.995 40.800 -0.054 0.000 1.038 42 D HN 0.594 nan 8.370 nan 0.000 0.499 43 W N 1.831 123.141 121.300 0.016 0.000 2.402 43 W HA -0.105 4.555 4.660 0.000 0.000 0.286 43 W C 1.060 177.589 176.519 0.017 0.000 1.221 43 W CA 0.124 57.477 57.345 0.013 0.000 1.257 43 W CB 0.074 29.541 29.460 0.012 0.000 1.120 43 W HN 0.220 nan 8.180 nan 0.000 0.551 44 S N -1.331 114.490 115.700 0.201 0.000 2.570 44 S HA 0.559 5.029 4.470 0.000 0.000 0.286 44 S C -0.375 174.272 174.600 0.078 0.000 1.099 44 S CA -1.046 57.227 58.200 0.121 0.000 0.913 44 S CB 1.755 65.026 63.200 0.117 0.000 1.085 44 S HN -0.129 nan 8.310 nan 0.000 0.480 45 S N 3.332 119.059 115.700 0.046 0.000 2.537 45 S HA 0.314 4.785 4.470 0.000 0.000 0.286 45 S C -2.268 172.339 174.600 0.011 0.000 1.299 45 S CA -0.398 57.815 58.200 0.022 0.000 1.067 45 S CB -0.248 62.955 63.200 0.006 0.000 0.864 45 S HN 0.591 nan 8.310 nan 0.000 0.494 46 P HA 0.204 nan 4.420 nan 0.000 0.269 46 P C -0.946 176.290 177.300 -0.106 0.000 1.215 46 P CA -0.171 62.868 63.100 -0.102 0.000 0.780 46 P CB 0.378 31.923 31.700 -0.258 0.000 0.898 47 L N 3.006 124.160 121.223 -0.115 0.000 2.322 47 L HA 0.405 4.745 4.340 0.000 0.000 0.281 47 L C 0.213 177.023 176.870 -0.100 0.000 1.014 47 L CA -0.708 54.083 54.840 -0.081 0.000 0.815 47 L CB 1.131 43.164 42.059 -0.044 0.000 1.247 47 L HN 0.258 nan 8.230 nan 0.000 0.421 48 N N 2.011 120.663 118.700 -0.081 0.000 2.422 48 N HA 0.393 5.133 4.740 0.000 0.000 0.266 48 N C -0.539 174.942 175.510 -0.049 0.000 1.007 48 N CA -0.310 52.695 53.050 -0.075 0.000 0.941 48 N CB 1.836 40.281 38.487 -0.070 0.000 1.115 48 N HN 0.577 nan 8.380 nan 0.000 0.492 49 T N -0.985 113.543 114.554 -0.043 0.000 2.965 49 T HA 0.699 5.049 4.350 0.000 0.000 0.306 49 T C 0.488 175.174 174.700 -0.024 0.000 0.991 49 T CA -0.326 61.757 62.100 -0.028 0.000 1.001 49 T CB 1.529 70.384 68.868 -0.021 0.000 0.984 49 T HN 0.676 nan 8.240 nan 0.000 0.446 50 A N 3.549 126.357 122.820 -0.020 0.000 5.483 50 A HA -0.184 4.136 4.320 0.000 0.000 0.309 50 A C 0.568 178.140 177.584 -0.020 0.000 1.898 50 A CA 1.021 53.048 52.037 -0.017 0.000 0.716 50 A CB -1.633 17.361 19.000 -0.011 0.000 1.309 50 A HN 1.139 nan 8.150 nan 0.000 0.380 51 L N 1.683 122.897 121.223 -0.015 0.000 2.796 51 L HA 0.311 4.651 4.340 0.000 0.000 0.235 51 L C 0.003 176.865 176.870 -0.014 0.000 1.344 51 L CA -0.077 54.753 54.840 -0.016 0.000 1.245 51 L CB -0.953 41.100 42.059 -0.009 0.000 1.556 51 L HN 0.489 nan 8.230 nan 0.000 0.423 52 N N 0.212 118.898 118.700 -0.024 0.000 2.405 52 N HA 0.357 5.097 4.740 0.000 0.000 0.274 52 N C -1.562 173.913 175.510 -0.058 0.000 1.170 52 N CA -0.404 52.632 53.050 -0.025 0.000 0.848 52 N CB 3.508 41.986 38.487 -0.014 0.000 1.629 52 N HN -0.125 nan 8.380 nan 0.000 0.481 53 V N 1.364 121.230 119.914 -0.081 0.000 2.444 53 V HA 0.307 4.427 4.120 0.000 0.000 0.294 53 V C -0.666 175.296 176.094 -0.219 0.000 1.022 53 V CA -0.437 61.745 62.300 -0.197 0.000 0.850 53 V CB 1.587 33.232 31.823 -0.297 0.000 0.992 53 V HN 0.678 nan 8.190 nan 0.000 0.426 54 Q N 5.639 125.309 119.800 -0.216 0.000 2.368 54 Q HA 0.391 4.731 4.340 0.000 0.000 0.256 54 Q C -1.727 174.162 176.000 -0.185 0.000 0.980 54 Q CA -0.631 55.102 55.803 -0.116 0.000 0.887 54 Q CB 1.022 29.737 28.738 -0.038 0.000 1.221 54 Q HN 0.796 nan 8.270 nan 0.000 0.458 55 Y N 3.051 123.395 120.300 0.073 0.000 2.539 55 Y HA 0.024 4.574 4.550 0.000 0.000 0.352 55 Y C 1.717 177.658 175.900 0.068 0.000 1.004 55 Y CA 0.171 58.319 58.100 0.080 0.000 1.278 55 Y CB 0.936 39.462 38.460 0.110 0.000 1.136 55 Y HN 0.755 nan 8.280 nan 0.000 0.528 56 T N -1.368 113.275 114.554 0.149 0.000 2.770 56 T HA -0.098 4.252 4.350 0.000 0.000 0.263 56 T C 0.638 175.423 174.700 0.140 0.000 1.039 56 T CA 1.210 63.379 62.100 0.115 0.000 1.142 56 T CB -0.014 68.899 68.868 0.076 0.000 0.868 56 T HN 0.423 nan 8.240 nan 0.000 0.435 57 N N 0.837 119.643 118.700 0.176 0.000 2.827 57 N HA 0.253 4.993 4.740 0.000 0.000 0.240 57 N C -2.043 173.626 175.510 0.265 0.000 1.352 57 N CA -0.235 52.943 53.050 0.212 0.000 0.760 57 N CB 1.273 39.888 38.487 0.213 0.000 1.426 57 N HN 0.215 nan 8.380 nan 0.000 0.561 58 T N 1.048 115.713 114.554 0.185 0.000 2.824 58 T HA 0.503 4.853 4.350 0.000 0.000 0.282 58 T C -0.458 174.214 174.700 -0.046 0.000 0.993 58 T CA -0.327 61.802 62.100 0.050 0.000 0.967 58 T CB 1.169 70.044 68.868 0.012 0.000 0.960 58 T HN 0.201 nan 8.240 nan 0.000 0.441 59 S N 2.780 118.440 115.700 -0.065 0.000 2.489 59 S HA 0.704 5.174 4.470 0.000 0.000 0.291 59 S C -0.362 173.944 174.600 -0.491 0.000 1.151 59 S CA -0.662 57.407 58.200 -0.218 0.000 1.082 59 S CB 0.504 63.858 63.200 0.257 0.000 1.019 59 S HN 0.519 nan 8.310 nan 0.000 0.492 60 I N 2.671 122.703 120.570 -0.895 0.000 2.647 60 I HA 0.488 4.658 4.170 0.000 0.000 0.295 60 I C -1.096 174.465 176.117 -0.925 0.000 1.078 60 I CA -0.629 60.094 61.300 -0.961 0.000 1.048 60 I CB 1.923 39.170 38.000 -1.255 0.000 1.239 60 I HN 0.452 nan 8.210 nan 0.000 0.421 61 I N 4.883 125.187 120.570 -0.444 0.000 2.382 61 I HA 0.644 4.814 4.170 0.000 0.000 0.286 61 I C -0.262 175.804 176.117 -0.086 0.000 1.002 61 I CA -0.363 60.828 61.300 -0.182 0.000 1.135 61 I CB 1.724 39.703 38.000 -0.035 0.000 1.288 61 I HN 0.600 nan 8.210 nan 0.000 0.448 62 A N 4.249 127.108 122.820 0.065 0.000 2.353 62 A HA 0.682 5.002 4.320 0.000 0.000 0.299 62 A C 0.574 178.274 177.584 0.193 0.000 1.089 62 A CA -0.111 52.018 52.037 0.153 0.000 0.736 62 A CB 1.231 20.393 19.000 0.271 0.000 1.195 62 A HN 1.103 nan 8.150 nan 0.000 0.447 63 G N 1.259 110.146 108.800 0.144 0.000 2.249 63 G HA2 0.140 4.100 3.960 0.000 0.000 0.273 63 G HA3 0.140 4.100 3.960 0.000 0.000 0.273 63 G C 1.625 176.592 174.900 0.112 0.000 1.036 63 G CA 1.303 46.500 45.100 0.161 0.000 0.824 63 G HN 2.837 nan 8.290 nan 0.000 0.504 64 G N -1.768 107.079 108.800 0.078 0.000 2.168 64 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 64 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 64 G C 0.478 175.533 174.900 0.258 0.000 0.977 64 G CA 0.884 46.077 45.100 0.155 0.000 0.659 64 G HN 1.051 nan 8.290 nan 0.000 0.533 65 R N -0.354 120.288 120.500 0.236 0.000 2.229 65 R HA 0.484 4.824 4.340 0.000 0.000 0.328 65 R C -0.526 175.957 176.300 0.304 0.000 1.009 65 R CA -1.035 55.237 56.100 0.286 0.000 0.864 65 R CB 0.808 31.267 30.300 0.265 0.000 1.085 65 R HN 0.328 nan 8.270 nan 0.000 0.453 66 Y N 4.634 125.028 120.300 0.156 0.000 2.313 66 Y HA 0.463 5.013 4.550 0.000 0.000 0.332 66 Y C -0.791 175.202 175.900 0.153 0.000 1.071 66 Y CA -0.713 57.401 58.100 0.024 0.000 1.169 66 Y CB 0.635 39.072 38.460 -0.038 0.000 1.192 66 Y HN 0.561 nan 8.280 nan 0.000 0.487 67 F N 1.696 121.260 119.950 -0.644 0.000 2.668 67 F HA 0.672 5.199 4.527 0.000 0.000 0.309 67 F C -1.732 173.701 175.800 -0.611 0.000 1.117 67 F CA -1.300 56.418 58.000 -0.469 0.000 0.951 67 F CB 1.414 40.287 39.000 -0.212 0.000 1.323 67 F HN 0.372 nan 8.300 nan 0.000 0.451 68 E N 2.185 122.298 120.200 -0.146 0.000 2.222 68 E HA 0.550 4.900 4.350 0.000 0.000 0.267 68 E C -1.462 175.159 176.600 0.035 0.000 0.884 68 E CA -0.912 55.417 56.400 -0.118 0.000 0.764 68 E CB 2.870 32.553 29.700 -0.027 0.000 1.169 68 E HN 0.593 nan 8.360 nan 0.000 0.413 69 L N 4.319 125.555 121.223 0.020 0.000 2.264 69 L HA 0.391 4.731 4.340 0.000 0.000 0.287 69 L C -0.752 176.187 176.870 0.115 0.000 1.039 69 L CA -0.412 54.475 54.840 0.079 0.000 0.829 69 L CB 0.110 42.193 42.059 0.040 0.000 1.211 69 L HN 0.360 nan 8.230 nan 0.000 0.427 70 L N 4.181 125.467 121.223 0.105 0.000 2.318 70 L HA 0.368 4.708 4.340 0.000 0.000 0.277 70 L C 0.069 176.996 176.870 0.096 0.000 1.008 70 L CA -0.579 54.320 54.840 0.098 0.000 0.846 70 L CB 0.906 43.008 42.059 0.072 0.000 1.220 70 L HN 0.652 nan 8.230 nan 0.000 0.423 71 N N 1.613 120.377 118.700 0.107 0.000 2.714 71 N HA -0.228 4.513 4.740 0.000 0.000 0.253 71 N C -0.368 175.203 175.510 0.103 0.000 1.024 71 N CA 0.431 53.536 53.050 0.092 0.000 0.726 71 N CB -0.531 37.994 38.487 0.063 0.000 0.908 71 N HN 0.570 nan 8.380 nan 0.000 0.542 72 E N 0.819 121.111 120.200 0.154 0.000 2.092 72 E HA 0.299 4.649 4.350 0.000 0.000 0.271 72 E C -0.856 175.870 176.600 0.210 0.000 0.919 72 E CA -0.363 56.141 56.400 0.173 0.000 0.760 72 E CB 0.903 30.717 29.700 0.190 0.000 1.106 72 E HN 0.144 nan 8.360 nan 0.000 0.408 73 T N 3.626 118.263 114.554 0.138 0.000 2.799 73 T HA 0.443 4.793 4.350 0.000 0.000 0.286 73 T C -0.599 174.176 174.700 0.125 0.000 0.973 73 T CA -0.600 61.564 62.100 0.107 0.000 1.035 73 T CB 1.018 69.918 68.868 0.055 0.000 0.932 73 T HN 0.235 nan 8.240 nan 0.000 0.469 74 V N 2.722 122.715 119.914 0.131 0.000 2.409 74 V HA 0.651 4.771 4.120 0.000 0.000 0.291 74 V C 0.408 176.543 176.094 0.067 0.000 1.020 74 V CA -1.203 61.174 62.300 0.128 0.000 0.848 74 V CB 1.279 33.226 31.823 0.207 0.000 0.990 74 V HN 1.093 nan 8.190 nan 0.000 0.430 75 A N 6.385 129.236 122.820 0.053 0.000 2.401 75 A HA 0.760 5.080 4.320 0.000 0.000 0.259 75 A C -0.416 177.185 177.584 0.028 0.000 1.103 75 A CA -0.148 51.907 52.037 0.031 0.000 0.789 75 A CB 0.161 19.178 19.000 0.028 0.000 1.035 75 A HN 0.810 nan 8.150 nan 0.000 0.491 76 L N 1.457 122.688 121.223 0.014 0.000 2.322 76 L HA 0.519 4.859 4.340 0.000 0.000 0.269 76 L C 0.423 177.296 176.870 0.006 0.000 1.012 76 L CA -0.838 54.007 54.840 0.008 0.000 0.815 76 L CB 1.611 43.664 42.059 -0.009 0.000 1.295 76 L HN 0.761 nan 8.230 nan 0.000 0.438 77 K N 0.523 120.928 120.400 0.008 0.000 2.205 77 K HA 0.422 4.742 4.320 0.000 0.000 0.279 77 K C 0.056 176.656 176.600 -0.000 0.000 1.027 77 K CA -0.379 55.913 56.287 0.008 0.000 0.932 77 K CB 1.271 33.782 32.500 0.017 0.000 1.032 77 K HN 0.775 nan 8.250 nan 0.000 0.466 78 G N 2.509 111.308 108.800 -0.000 0.000 2.527 78 G HA2 0.070 4.030 3.960 0.000 0.000 0.248 78 G HA3 0.070 4.030 3.960 0.000 0.000 0.248 78 G C -0.478 174.420 174.900 -0.004 0.000 1.231 78 G CA -0.222 44.876 45.100 -0.005 0.000 0.838 78 G HN 0.999 nan 8.290 nan 0.000 0.570 79 D N -1.045 119.350 120.400 -0.008 0.000 2.686 79 D HA -0.153 4.487 4.640 0.000 0.000 0.235 79 D C 0.271 176.569 176.300 -0.004 0.000 1.160 79 D CA 1.558 55.554 54.000 -0.007 0.000 0.645 79 D CB -0.761 40.037 40.800 -0.003 0.000 1.039 79 D HN 0.401 nan 8.370 nan 0.000 0.423 80 S N -1.546 114.148 115.700 -0.010 0.000 2.607 80 S HA 0.642 5.112 4.470 0.000 0.000 0.273 80 S C -0.642 173.939 174.600 -0.032 0.000 1.148 80 S CA -0.879 57.317 58.200 -0.005 0.000 0.833 80 S CB 2.352 65.557 63.200 0.009 0.000 1.130 80 S HN -0.030 nan 8.310 nan 0.000 0.470 81 V N 2.845 122.739 119.914 -0.033 0.000 2.318 81 V HA 0.346 4.466 4.120 0.000 0.000 0.271 81 V C -0.653 175.345 176.094 -0.160 0.000 1.030 81 V CA -0.680 61.541 62.300 -0.131 0.000 0.844 81 V CB 0.304 32.050 31.823 -0.129 0.000 1.015 81 V HN 0.737 nan 8.190 nan 0.000 0.460 82 N N 4.181 122.762 118.700 -0.198 0.000 2.422 82 N HA 0.440 5.180 4.740 0.000 0.000 0.266 82 N C -1.141 174.222 175.510 -0.244 0.000 1.007 82 N CA -0.404 52.579 53.050 -0.112 0.000 0.941 82 N CB 0.827 39.281 38.487 -0.055 0.000 1.115 82 N HN 0.563 nan 8.380 nan 0.000 0.492 83 Y N 2.521 122.827 120.300 0.009 0.000 2.454 83 Y HA 0.289 4.839 4.550 0.000 0.000 0.345 83 Y C 0.093 175.971 175.900 -0.038 0.000 0.970 83 Y CA -0.865 57.210 58.100 -0.041 0.000 1.204 83 Y CB 0.470 38.957 38.460 0.045 0.000 1.122 83 Y HN 0.303 nan 8.280 nan 0.000 0.514 84 I N 4.689 125.162 120.570 -0.162 0.000 2.396 84 I HA 0.138 4.308 4.170 0.000 0.000 0.289 84 I C -0.089 175.776 176.117 -0.419 0.000 1.056 84 I CA -0.535 60.606 61.300 -0.264 0.000 1.365 84 I CB -0.267 37.455 38.000 -0.463 0.000 1.407 84 I HN 0.581 nan 8.210 nan 0.000 0.509 85 H N 3.628 122.659 119.070 -0.064 0.000 2.529 85 H HA 0.707 5.264 4.556 0.000 0.000 0.348 85 H C -0.065 175.428 175.328 0.275 0.000 1.152 85 H CA -0.648 55.464 56.048 0.108 0.000 1.202 85 H CB 1.797 31.611 29.762 0.088 0.000 1.562 85 H HN 0.721 nan 8.280 nan 0.000 0.515 86 A N 2.866 125.978 122.820 0.487 0.000 2.276 86 A HA 0.405 4.725 4.320 0.000 0.000 0.316 86 A C -0.564 177.137 177.584 0.196 0.000 1.229 86 A CA -0.833 51.405 52.037 0.335 0.000 0.851 86 A CB 0.149 19.375 19.000 0.377 0.000 1.165 86 A HN 0.758 nan 8.150 nan 0.000 0.513 87 N N 2.498 121.242 118.700 0.074 0.000 2.407 87 N HA 0.449 5.189 4.740 0.000 0.000 0.277 87 N C -1.271 174.211 175.510 -0.048 0.000 0.995 87 N CA -0.114 52.955 53.050 0.031 0.000 0.903 87 N CB 1.869 40.369 38.487 0.022 0.000 1.218 87 N HN 0.554 nan 8.380 nan 0.000 0.487 88 I N 1.155 121.708 120.570 -0.028 0.000 2.355 88 I HA 0.177 4.347 4.170 0.000 0.000 0.288 88 I C -0.391 175.707 176.117 -0.032 0.000 0.999 88 I CA -0.554 60.713 61.300 -0.055 0.000 1.163 88 I CB 1.387 39.372 38.000 -0.025 0.000 1.316 88 I HN 0.255 nan 8.210 nan 0.000 0.454 89 D N 6.976 127.351 120.400 -0.042 0.000 2.454 89 D HA 0.304 4.944 4.640 0.000 0.000 0.247 89 D C 0.656 176.941 176.300 -0.026 0.000 1.129 89 D CA -0.401 53.581 54.000 -0.030 0.000 0.877 89 D CB 1.451 42.233 40.800 -0.029 0.000 1.082 89 D HN 0.418 nan 8.370 nan 0.000 0.537 90 L N 2.259 123.472 121.223 -0.017 0.000 2.362 90 L HA -0.083 4.257 4.340 0.000 0.000 0.219 90 L C 2.342 179.207 176.870 -0.007 0.000 1.134 90 L CA 1.338 56.173 54.840 -0.009 0.000 0.807 90 L CB -0.495 41.564 42.059 0.000 0.000 0.927 90 L HN 0.471 nan 8.230 nan 0.000 0.447 91 T N -3.927 110.621 114.554 -0.010 0.000 2.951 91 T HA -0.117 4.233 4.350 0.000 0.000 0.268 91 T C 1.266 175.961 174.700 -0.009 0.000 1.073 91 T CA 0.400 62.495 62.100 -0.008 0.000 1.134 91 T CB -0.107 68.755 68.868 -0.009 0.000 0.884 91 T HN 0.141 nan 8.240 nan 0.000 0.479 92 Q N 1.938 121.729 119.800 -0.014 0.000 3.026 92 Q HA 0.239 4.579 4.340 0.000 0.000 0.258 92 Q C 1.141 177.133 176.000 -0.014 0.000 1.388 92 Q CA 0.022 55.816 55.803 -0.015 0.000 1.000 92 Q CB 0.062 28.787 28.738 -0.022 0.000 1.634 92 Q HN 0.433 nan 8.270 nan 0.000 0.571 93 T N 0.947 115.497 114.554 -0.006 0.000 2.649 93 T HA -0.276 4.074 4.350 0.000 0.000 0.268 93 T C 1.570 176.269 174.700 -0.001 0.000 1.036 93 T CA 2.085 64.184 62.100 -0.001 0.000 1.157 93 T CB 0.226 69.096 68.868 0.003 0.000 0.861 93 T HN 0.643 nan 8.240 nan 0.000 0.445 94 A N 1.226 124.044 122.820 -0.003 0.000 1.930 94 A HA 0.053 4.373 4.320 0.000 0.000 0.215 94 A C 1.167 178.746 177.584 -0.008 0.000 1.176 94 A CA 0.751 52.787 52.037 -0.002 0.000 0.632 94 A CB 0.099 19.099 19.000 -0.000 0.000 0.819 94 A HN 0.511 nan 8.150 nan 0.000 0.445 95 N N -0.215 118.474 118.700 -0.018 0.000 2.750 95 N HA 0.182 4.922 4.740 0.000 0.000 0.253 95 N C -2.522 172.958 175.510 -0.051 0.000 1.408 95 N CA -0.877 52.153 53.050 -0.032 0.000 0.780 95 N CB 1.432 39.903 38.487 -0.026 0.000 1.191 95 N HN 0.224 nan 8.380 nan 0.000 0.511 96 P HA -0.013 nan 4.420 nan 0.000 0.225 96 P C 0.433 177.655 177.300 -0.131 0.000 1.156 96 P CA 0.653 63.707 63.100 -0.075 0.000 0.787 96 P CB 0.736 32.402 31.700 -0.056 0.000 0.802 97 V N 0.708 120.501 119.914 -0.200 0.000 2.513 97 V HA 0.487 4.607 4.120 0.000 0.000 0.299 97 V C 0.298 176.266 176.094 -0.210 0.000 1.035 97 V CA -0.424 61.682 62.300 -0.324 0.000 0.889 97 V CB 1.593 32.978 31.823 -0.731 0.000 0.988 97 V HN 0.207 nan 8.190 nan 0.000 0.440 98 S N 4.641 120.248 115.700 -0.155 0.000 2.564 98 S HA 0.816 5.286 4.470 0.000 0.000 0.274 98 S C -1.264 173.336 174.600 -0.000 0.000 1.124 98 S CA -0.898 57.266 58.200 -0.060 0.000 0.869 98 S CB 1.675 64.856 63.200 -0.030 0.000 1.105 98 S HN 0.469 nan 8.310 nan 0.000 0.472 99 L N 2.279 123.537 121.223 0.059 0.000 2.331 99 L HA 0.820 5.160 4.340 0.000 0.000 0.275 99 L C -0.023 176.918 176.870 0.119 0.000 1.022 99 L CA -0.656 54.267 54.840 0.138 0.000 0.812 99 L CB 2.082 44.256 42.059 0.191 0.000 1.257 99 L HN 1.013 nan 8.230 nan 0.000 0.435 100 S N 0.862 116.648 115.700 0.144 0.000 2.569 100 S HA 0.848 5.318 4.470 0.000 0.000 0.280 100 S C -0.854 173.832 174.600 0.143 0.000 1.111 100 S CA -0.814 57.450 58.200 0.107 0.000 0.887 100 S CB 2.163 65.391 63.200 0.047 0.000 1.095 100 S HN 0.719 nan 8.310 nan 0.000 0.476 101 A N 1.829 124.714 122.820 0.109 0.000 2.273 101 A HA 0.732 5.052 4.320 0.000 0.000 0.315 101 A C -0.212 177.441 177.584 0.114 0.000 1.256 101 A CA -0.623 51.482 52.037 0.115 0.000 0.851 101 A CB 0.341 19.384 19.000 0.072 0.000 1.172 101 A HN 0.838 nan 8.150 nan 0.000 0.508 102 E N 0.841 121.155 120.200 0.191 0.000 2.299 102 E HA 0.380 4.730 4.350 0.000 0.000 0.265 102 E C 0.652 177.395 176.600 0.237 0.000 0.911 102 E CA -0.241 56.249 56.400 0.149 0.000 0.789 102 E CB 1.562 31.276 29.700 0.024 0.000 1.246 102 E HN 0.668 nan 8.360 nan 0.000 0.427 103 T N -1.842 112.802 114.554 0.151 0.000 3.035 103 T HA 0.211 4.561 4.350 0.000 0.000 0.268 103 T C 0.587 175.396 174.700 0.181 0.000 1.109 103 T CA 0.444 62.645 62.100 0.169 0.000 1.119 103 T CB 0.099 69.015 68.868 0.079 0.000 0.900 103 T HN 0.423 nan 8.240 nan 0.000 0.503 104 A N 0.870 123.697 122.820 0.012 0.000 2.593 104 A HA 0.643 4.963 4.320 0.000 0.000 0.290 104 A C -0.991 176.255 177.584 -0.564 0.000 1.126 104 A CA -0.948 50.842 52.037 -0.413 0.000 0.695 104 A CB 0.894 19.767 19.000 -0.212 0.000 1.290 104 A HN 0.128 nan 8.150 nan 0.000 0.414 105 N N 1.464 119.665 118.700 -0.832 0.000 2.415 105 N HA 0.083 4.823 4.740 0.000 0.000 0.250 105 N C -0.745 174.755 175.510 -0.017 0.000 1.127 105 N CA -0.007 52.844 53.050 -0.331 0.000 0.945 105 N CB 0.059 38.358 38.487 -0.313 0.000 1.196 105 N HN 0.488 nan 8.380 nan 0.000 0.499 106 N N 1.485 120.355 118.700 0.284 0.000 2.320 106 N HA 0.037 4.777 4.740 0.000 0.000 0.237 106 N C -0.585 175.013 175.510 0.146 0.000 1.129 106 N CA -0.099 53.010 53.050 0.097 0.000 0.854 106 N CB 0.251 38.674 38.487 -0.107 0.000 1.083 106 N HN 0.296 nan 8.380 nan 0.000 0.504 107 S N 1.884 117.702 115.700 0.197 0.000 2.544 107 S HA -0.021 4.449 4.470 0.000 0.000 0.290 107 S C 1.398 176.051 174.600 0.089 0.000 1.276 107 S CA -0.226 58.066 58.200 0.154 0.000 1.075 107 S CB 0.378 63.643 63.200 0.109 0.000 0.849 107 S HN 0.529 nan 8.310 nan 0.000 0.494 108 N N 1.782 120.530 118.700 0.080 0.000 2.250 108 N HA 0.142 4.882 4.740 0.000 0.000 0.190 108 N C 0.987 176.522 175.510 0.040 0.000 1.116 108 N CA 0.445 53.521 53.050 0.043 0.000 0.881 108 N CB -0.375 38.124 38.487 0.020 0.000 1.006 108 N HN 0.772 nan 8.380 nan 0.000 0.491 109 G N 0.280 109.124 108.800 0.074 0.000 2.258 109 G HA2 -0.270 3.690 3.960 0.000 0.000 0.274 109 G HA3 -0.270 3.690 3.960 0.000 0.000 0.274 109 G C -0.244 174.652 174.900 -0.006 0.000 1.021 109 G CA 0.487 45.646 45.100 0.099 0.000 0.798 109 G HN 0.325 nan 8.290 nan 0.000 0.507 110 V N 0.959 120.828 119.914 -0.075 0.000 2.529 110 V HA 0.138 4.259 4.120 0.000 0.000 0.292 110 V C 0.883 176.658 176.094 -0.532 0.000 1.028 110 V CA 0.070 62.252 62.300 -0.197 0.000 1.074 110 V CB 1.418 33.172 31.823 -0.114 0.000 0.958 110 V HN 0.414 nan 8.190 nan 0.000 0.481 111 D N 5.185 125.198 120.400 -0.644 0.000 2.455 111 D HA 0.075 4.715 4.640 0.000 0.000 0.234 111 D C 1.174 177.167 176.300 -0.512 0.000 1.224 111 D CA -0.231 53.154 54.000 -1.026 0.000 0.999 111 D CB 0.464 40.968 40.800 -0.493 0.000 1.072 111 D HN 0.605 nan 8.370 nan 0.000 0.514 112 I N 0.289 120.599 120.570 -0.434 0.000 2.928 112 I HA -0.023 4.147 4.170 0.000 0.000 0.266 112 I C 1.067 177.172 176.117 -0.019 0.000 1.234 112 I CA 0.276 61.502 61.300 -0.122 0.000 1.483 112 I CB -0.052 37.930 38.000 -0.029 0.000 1.097 112 I HN 0.015 nan 8.210 nan 0.000 0.455 113 N N 1.383 120.110 118.700 0.044 0.000 2.424 113 N HA 0.006 4.746 4.740 0.000 0.000 0.178 113 N C 0.994 176.528 175.510 0.041 0.000 1.060 113 N CA 0.541 53.641 53.050 0.084 0.000 0.901 113 N CB -0.062 38.522 38.487 0.162 0.000 0.979 113 N HN 0.523 nan 8.380 nan 0.000 0.451 114 N N -0.512 118.196 118.700 0.014 0.000 2.317 114 N HA 0.127 4.867 4.740 0.000 0.000 0.199 114 N C 0.773 176.275 175.510 -0.013 0.000 1.145 114 N CA 0.300 53.355 53.050 0.008 0.000 0.882 114 N CB 1.716 40.216 38.487 0.022 0.000 1.113 114 N HN 0.092 nan 8.380 nan 0.000 0.486 115 G N -0.016 108.758 108.800 -0.042 0.000 2.921 115 G HA2 0.455 4.415 3.960 0.000 0.000 0.291 115 G HA3 0.455 4.415 3.960 0.000 0.000 0.291 115 G C -0.825 174.046 174.900 -0.048 0.000 1.370 115 G CA -0.284 44.790 45.100 -0.042 0.000 0.847 115 G HN 0.085 nan 8.290 nan 0.000 0.532 116 S N -1.626 114.050 115.700 -0.040 0.000 2.669 116 S HA 0.851 5.321 4.470 0.000 0.000 0.270 116 S C 0.451 175.022 174.600 -0.049 0.000 1.225 116 S CA 0.373 58.551 58.200 -0.036 0.000 0.991 116 S CB 1.272 64.457 63.200 -0.025 0.000 0.987 116 S HN 2.594 nan 8.310 nan 0.000 0.552 117 G N -0.862 107.913 108.800 -0.041 0.000 2.392 117 G HA2 0.188 4.148 3.960 0.000 0.000 0.677 117 G HA3 0.188 4.148 3.960 0.000 0.000 0.677 117 G C -1.367 173.509 174.900 -0.040 0.000 1.334 117 G CA -0.536 44.538 45.100 -0.043 0.000 0.961 117 G HN 1.318 nan 8.290 nan 0.000 0.616 118 V N 0.928 120.823 119.914 -0.033 0.000 2.394 118 V HA 0.581 4.701 4.120 0.000 0.000 0.282 118 V C 0.526 176.610 176.094 -0.017 0.000 1.031 118 V CA -0.617 61.669 62.300 -0.024 0.000 0.881 118 V CB 1.269 33.080 31.823 -0.020 0.000 0.982 118 V HN 0.986 nan 8.190 nan 0.000 0.451 119 L N 6.631 127.853 121.223 -0.002 0.000 2.290 119 L HA 0.465 4.805 4.340 0.000 0.000 0.284 119 L C -0.076 176.834 176.870 0.067 0.000 1.078 119 L CA 0.304 55.163 54.840 0.031 0.000 0.815 119 L CB 0.466 42.565 42.059 0.066 0.000 1.162 119 L HN 0.574 nan 8.230 nan 0.000 0.435 120 K N 4.781 125.235 120.400 0.090 0.000 2.323 120 K HA 0.677 4.997 4.320 0.000 0.000 0.259 120 K C -1.636 175.092 176.600 0.214 0.000 0.947 120 K CA -0.750 55.624 56.287 0.146 0.000 0.819 120 K CB 2.521 35.079 32.500 0.097 0.000 1.109 120 K HN 0.445 nan 8.250 nan 0.000 0.429 121 V N 3.598 123.673 119.914 0.267 0.000 2.612 121 V HA 0.204 4.324 4.120 0.000 0.000 0.301 121 V C -1.011 175.185 176.094 0.170 0.000 1.059 121 V CA -0.813 61.618 62.300 0.219 0.000 0.886 121 V CB 1.462 33.398 31.823 0.188 0.000 1.007 121 V HN 1.050 nan 8.190 nan 0.000 0.426 122 C N 7.109 126.379 119.300 -0.049 0.000 2.585 122 C HA 0.533 4.993 4.460 0.000 0.000 0.406 122 C C 1.139 176.112 174.990 -0.028 0.000 1.312 122 C CA 0.215 59.030 59.018 -0.337 0.000 1.924 122 C CB -0.513 26.933 27.740 -0.490 0.000 2.578 122 C HN 0.978 nan 8.230 nan 0.000 0.580 123 F N 1.701 121.585 119.950 -0.109 0.000 2.834 123 F HA 0.534 5.061 4.527 0.000 0.000 0.332 123 F C -0.033 175.742 175.800 -0.043 0.000 1.056 123 F CA -0.350 57.611 58.000 -0.065 0.000 1.178 123 F CB -0.015 38.941 39.000 -0.073 0.000 1.037 123 F HN 0.351 nan 8.300 nan 0.000 0.580 124 D N 0.854 120.945 120.400 -0.515 0.000 2.756 124 D HA 0.536 5.176 4.640 0.000 0.000 0.226 124 D C -1.183 174.950 176.300 -0.279 0.000 1.186 124 D CA -0.237 53.576 54.000 -0.312 0.000 0.845 124 D CB 3.020 43.626 40.800 -0.323 0.000 1.610 124 D HN 0.094 nan 8.370 nan 0.000 0.465 125 I N 1.733 122.177 120.570 -0.210 0.000 2.411 125 I HA 0.337 4.507 4.170 0.000 0.000 0.284 125 I C -0.665 175.314 176.117 -0.230 0.000 1.012 125 I CA -0.865 60.250 61.300 -0.309 0.000 1.119 125 I CB 1.858 39.659 38.000 -0.332 0.000 1.261 125 I HN -0.053 nan 8.210 nan 0.000 0.448 126 V N 4.923 124.700 119.914 -0.228 0.000 2.357 126 V HA 0.355 4.475 4.120 0.000 0.000 0.284 126 V C 0.205 176.209 176.094 -0.149 0.000 1.018 126 V CA -0.427 61.783 62.300 -0.151 0.000 0.841 126 V CB 1.578 33.336 31.823 -0.108 0.000 0.991 126 V HN 0.685 nan 8.190 nan 0.000 0.437 127 T N 3.996 118.478 114.554 -0.121 0.000 2.837 127 T HA 0.575 4.925 4.350 0.000 0.000 0.285 127 T C 0.368 175.028 174.700 -0.067 0.000 0.984 127 T CA -0.341 61.701 62.100 -0.096 0.000 1.049 127 T CB 1.308 70.125 68.868 -0.086 0.000 0.947 127 T HN 0.890 nan 8.240 nan 0.000 0.472 128 T N -0.489 114.033 114.554 -0.052 0.000 2.940 128 T HA 0.782 5.132 4.350 0.000 0.000 0.288 128 T C 0.368 175.051 174.700 -0.028 0.000 1.045 128 T CA -0.849 61.228 62.100 -0.038 0.000 1.018 128 T CB 1.635 70.483 68.868 -0.032 0.000 1.151 128 T HN 0.569 nan 8.240 nan 0.000 0.529 129 S N -0.195 115.492 115.700 -0.023 0.000 2.667 129 S HA 0.652 5.122 4.470 0.000 0.000 0.292 129 S C 1.621 176.213 174.600 -0.013 0.000 1.108 129 S CA -0.288 57.901 58.200 -0.017 0.000 0.992 129 S CB 0.402 63.593 63.200 -0.016 0.000 1.269 129 S HN 1.143 nan 8.310 nan 0.000 0.528 130 G N -0.232 108.562 108.800 -0.010 0.000 2.572 130 G HA2 0.093 4.053 3.960 0.000 0.000 0.216 130 G HA3 0.093 4.053 3.960 0.000 0.000 0.216 130 G C 1.163 176.058 174.900 -0.008 0.000 1.133 130 G CA 1.061 46.157 45.100 -0.008 0.000 0.791 130 G HN 0.937 nan 8.290 nan 0.000 0.538 131 T N -3.912 110.635 114.554 -0.011 0.000 2.978 131 T HA 0.525 4.875 4.350 0.000 0.000 0.248 131 T C 0.977 175.669 174.700 -0.014 0.000 1.018 131 T CA 0.958 63.051 62.100 -0.011 0.000 1.026 131 T CB 1.089 69.951 68.868 -0.010 0.000 1.032 131 T HN 0.614 nan 8.240 nan 0.000 0.485 132 G N 0.584 109.373 108.800 -0.018 0.000 2.490 132 G HA2 0.478 4.438 3.960 0.000 0.000 0.308 132 G HA3 0.478 4.438 3.960 0.000 0.000 0.308 132 G C -1.740 173.143 174.900 -0.029 0.000 1.286 132 G CA -0.429 44.657 45.100 -0.023 0.000 0.825 132 G HN 0.228 nan 8.290 nan 0.000 0.479 133 V N 1.315 121.208 119.914 -0.037 0.000 2.508 133 V HA 0.354 4.474 4.120 0.000 0.000 0.281 133 V C 1.695 177.765 176.094 -0.040 0.000 1.041 133 V CA 0.919 63.193 62.300 -0.045 0.000 1.016 133 V CB 0.821 32.609 31.823 -0.057 0.000 0.984 133 V HN 1.114 nan 8.190 nan 0.000 0.478 134 T N 0.011 114.540 114.554 -0.041 0.000 3.042 134 T HA 0.181 4.531 4.350 0.000 0.000 0.245 134 T C 0.628 175.305 174.700 -0.038 0.000 1.029 134 T CA 0.536 62.615 62.100 -0.035 0.000 1.120 134 T CB 0.307 69.157 68.868 -0.031 0.000 0.917 134 T HN 0.836 nan 8.240 nan 0.000 0.467 135 S N -0.174 115.497 115.700 -0.048 0.000 2.565 135 S HA 0.628 5.098 4.470 0.000 0.000 0.269 135 S C -1.364 173.198 174.600 -0.063 0.000 1.153 135 S CA -0.803 57.367 58.200 -0.050 0.000 0.835 135 S CB 1.929 65.102 63.200 -0.045 0.000 1.122 135 S HN 0.216 nan 8.310 nan 0.000 0.462 136 T N 1.637 116.156 114.554 -0.057 0.000 2.881 136 T HA 0.645 4.995 4.350 0.000 0.000 0.290 136 T C -1.242 173.428 174.700 -0.050 0.000 1.000 136 T CA -0.734 61.329 62.100 -0.062 0.000 0.978 136 T CB 1.625 70.462 68.868 -0.052 0.000 0.997 136 T HN 0.755 nan 8.240 nan 0.000 0.443 137 K N 3.714 124.077 120.400 -0.061 0.000 2.507 137 K HA 0.510 4.830 4.320 0.000 0.000 0.252 137 K C -2.809 173.769 176.600 -0.037 0.000 0.943 137 K CA -2.243 54.017 56.287 -0.045 0.000 0.808 137 K CB 1.815 34.285 32.500 -0.051 0.000 1.142 137 K HN 0.258 nan 8.250 nan 0.000 0.426 138 P HA 0.158 nan 4.420 nan 0.000 0.276 138 P C -0.238 177.067 177.300 0.008 0.000 1.244 138 P CA -0.565 62.542 63.100 0.012 0.000 0.801 138 P CB 0.774 32.490 31.700 0.027 0.000 1.006 139 I N 1.466 122.051 120.570 0.025 0.000 2.575 139 I HA 0.061 4.231 4.170 0.000 0.000 0.285 139 I C 0.788 176.921 176.117 0.027 0.000 1.085 139 I CA -0.535 60.782 61.300 0.028 0.000 1.403 139 I CB 0.868 38.891 38.000 0.039 0.000 1.409 139 I HN 0.086 nan 8.210 nan 0.000 0.557 140 V N 6.769 126.694 119.914 0.019 0.000 2.673 140 V HA -0.058 4.062 4.120 0.000 0.000 0.303 140 V C 0.563 176.662 176.094 0.009 0.000 1.046 140 V CA -0.178 62.128 62.300 0.010 0.000 1.126 140 V CB 0.169 31.997 31.823 0.009 0.000 0.934 140 V HN 0.679 nan 8.190 nan 0.000 0.487 141 Q N 2.896 122.693 119.800 -0.004 0.000 2.390 141 Q HA 0.309 4.649 4.340 0.000 0.000 0.249 141 Q C -0.258 175.735 176.000 -0.011 0.000 0.996 141 Q CA -0.233 55.563 55.803 -0.011 0.000 0.899 141 Q CB 1.059 29.780 28.738 -0.028 0.000 1.216 141 Q HN 0.778 nan 8.270 nan 0.000 0.465 142 T N 1.560 116.110 114.554 -0.007 0.000 2.817 142 T HA 0.261 4.611 4.350 0.000 0.000 0.293 142 T C 0.041 174.733 174.700 -0.013 0.000 0.964 142 T CA -0.370 61.726 62.100 -0.007 0.000 1.085 142 T CB 0.907 69.775 68.868 0.000 0.000 0.921 142 T HN 0.288 nan 8.240 nan 0.000 0.502 143 S N 2.776 118.468 115.700 -0.013 0.000 2.448 143 S HA 0.368 4.838 4.470 0.000 0.000 0.320 143 S C 0.159 174.753 174.600 -0.011 0.000 1.071 143 S CA -0.752 57.439 58.200 -0.015 0.000 1.113 143 S CB 0.711 63.902 63.200 -0.015 0.000 0.972 143 S HN 0.669 nan 8.310 nan 0.000 0.465 144 T N 5.259 119.806 114.554 -0.012 0.000 2.762 144 T HA 0.480 4.830 4.350 0.000 0.000 0.303 144 T C -0.209 174.485 174.700 -0.009 0.000 0.977 144 T CA -0.302 61.793 62.100 -0.009 0.000 0.961 144 T CB -0.153 68.710 68.868 -0.008 0.000 0.944 144 T HN 0.362 nan 8.240 nan 0.000 0.481 145 L N 2.284 123.503 121.223 -0.007 0.000 2.341 145 L HA 0.517 4.857 4.340 0.000 0.000 0.267 145 L C 1.163 178.031 176.870 -0.004 0.000 1.009 145 L CA -0.970 53.866 54.840 -0.006 0.000 0.819 145 L CB 1.737 43.792 42.059 -0.007 0.000 1.323 145 L HN 0.379 nan 8.230 nan 0.000 0.425 146 D N 0.011 120.409 120.400 -0.003 0.000 2.144 146 D HA -0.019 4.621 4.640 0.000 0.000 0.207 146 D C 0.248 176.546 176.300 -0.003 0.000 0.970 146 D CA 0.947 54.946 54.000 -0.002 0.000 0.853 146 D CB 0.683 41.483 40.800 -0.000 0.000 1.007 146 D HN 0.343 nan 8.370 nan 0.000 0.469 147 S N -0.819 114.879 115.700 -0.004 0.000 2.603 147 S HA 0.554 5.024 4.470 0.000 0.000 0.274 147 S C -1.338 173.258 174.600 -0.006 0.000 1.168 147 S CA -0.767 57.430 58.200 -0.005 0.000 0.963 147 S CB 0.409 63.606 63.200 -0.005 0.000 1.078 147 S HN 0.102 nan 8.310 nan 0.000 0.477 148 I N 3.269 123.835 120.570 -0.008 0.000 2.433 148 I HA 0.459 4.630 4.170 0.000 0.000 0.292 148 I C -0.079 176.032 176.117 -0.010 0.000 1.001 148 I CA -0.597 60.698 61.300 -0.009 0.000 1.119 148 I CB 2.118 40.112 38.000 -0.009 0.000 1.289 148 I HN 0.563 nan 8.210 nan 0.000 0.438 149 S N 6.223 121.917 115.700 -0.010 0.000 2.498 149 S HA 0.665 5.135 4.470 0.000 0.000 0.324 149 S C -1.004 173.589 174.600 -0.011 0.000 1.071 149 S CA -0.470 57.724 58.200 -0.011 0.000 1.113 149 S CB 1.099 64.294 63.200 -0.010 0.000 0.976 149 S HN 0.446 nan 8.310 nan 0.000 0.462 150 V N 5.162 125.069 119.914 -0.012 0.000 3.040 150 V HA 0.552 4.672 4.120 0.000 0.000 0.312 150 V C -0.106 175.980 176.094 -0.012 0.000 1.115 150 V CA -0.718 61.575 62.300 -0.012 0.000 0.998 150 V CB 2.305 34.121 31.823 -0.012 0.000 1.042 150 V HN 0.966 nan 8.190 nan 0.000 0.433 151 N N 1.700 120.393 118.700 -0.012 0.000 2.240 151 N HA 0.160 4.900 4.740 0.000 0.000 0.187 151 N C -0.253 175.250 175.510 -0.012 0.000 1.042 151 N CA 0.848 53.891 53.050 -0.012 0.000 0.861 151 N CB 0.205 38.685 38.487 -0.011 0.000 1.026 151 N HN 0.726 nan 8.380 nan 0.000 0.441 152 D N -0.138 120.255 120.400 -0.011 0.000 2.645 152 D HA 0.336 4.976 4.640 0.000 0.000 0.228 152 D C -0.746 175.548 176.300 -0.010 0.000 1.148 152 D CA -0.308 53.686 54.000 -0.011 0.000 0.860 152 D CB 2.969 43.763 40.800 -0.010 0.000 1.548 152 D HN -0.047 nan 8.370 nan 0.000 0.460 153 M N 0.769 120.362 119.600 -0.010 0.000 2.433 153 M HA 0.319 4.800 4.480 0.000 0.000 0.290 153 M C -1.778 174.516 176.300 -0.009 0.000 1.173 153 M CA -0.239 55.055 55.300 -0.010 0.000 0.905 153 M CB 2.389 34.982 32.600 -0.010 0.000 1.692 153 M HN 0.154 nan 8.290 nan 0.000 0.462 154 T N 3.505 118.054 114.554 -0.009 0.000 2.792 154 T HA 0.601 4.952 4.350 0.000 0.000 0.280 154 T C -1.020 173.675 174.700 -0.008 0.000 0.990 154 T CA -0.524 61.571 62.100 -0.008 0.000 0.960 154 T CB 1.501 70.365 68.868 -0.008 0.000 0.939 154 T HN 0.456 nan 8.240 nan 0.000 0.439 155 V N 3.413 123.323 119.914 -0.007 0.000 2.384 155 V HA 0.319 4.439 4.120 0.000 0.000 0.287 155 V C 1.225 177.315 176.094 -0.006 0.000 1.020 155 V CA -0.486 61.810 62.300 -0.007 0.000 0.850 155 V CB 1.556 33.376 31.823 -0.006 0.000 0.987 155 V HN 1.086 nan 8.190 nan 0.000 0.436 156 S N 3.020 118.716 115.700 -0.007 0.000 2.470 156 S HA 0.135 4.605 4.470 0.000 0.000 0.222 156 S C 1.237 175.833 174.600 -0.005 0.000 1.024 156 S CA 0.512 58.708 58.200 -0.007 0.000 0.931 156 S CB 0.304 63.499 63.200 -0.008 0.000 0.791 156 S HN 0.818 nan 8.310 nan 0.000 0.513 157 G N 0.949 109.746 108.800 -0.005 0.000 3.223 157 G HA2 0.619 4.579 3.960 0.000 0.000 0.198 157 G HA3 0.619 4.579 3.960 0.000 0.000 0.198 157 G C -0.415 174.484 174.900 -0.002 0.000 1.980 157 G CA -0.159 44.939 45.100 -0.003 0.000 0.828 157 G HN 0.462 nan 8.290 nan 0.000 0.680 158 S N -1.148 114.551 115.700 -0.002 0.000 2.588 158 S HA 0.569 5.039 4.470 0.000 0.000 0.275 158 S C -1.143 173.456 174.600 -0.001 0.000 1.130 158 S CA -0.393 57.807 58.200 -0.001 0.000 0.855 158 S CB 1.859 65.059 63.200 0.000 0.000 1.116 158 S HN 0.379 nan 8.310 nan 0.000 0.472 159 I N 1.862 122.431 120.570 -0.001 0.000 2.354 159 I HA 0.328 4.498 4.170 0.000 0.000 0.292 159 I C -0.671 175.445 176.117 -0.001 0.000 0.989 159 I CA -0.457 60.842 61.300 -0.002 0.000 1.188 159 I CB 1.383 39.382 38.000 -0.003 0.000 1.342 159 I HN 0.546 nan 8.210 nan 0.000 0.457 160 D N 6.643 127.043 120.400 -0.000 0.000 2.359 160 D HA 0.425 5.065 4.640 0.000 0.000 0.230 160 D C -0.562 175.737 176.300 -0.001 0.000 1.118 160 D CA -0.362 53.638 54.000 0.001 0.000 0.844 160 D CB 1.120 41.922 40.800 0.003 0.000 1.059 160 D HN 0.308 nan 8.370 nan 0.000 0.493 161 V N 1.799 121.711 119.914 -0.002 0.000 2.881 161 V HA 0.776 4.896 4.120 0.000 0.000 0.316 161 V C -2.379 173.712 176.094 -0.005 0.000 1.070 161 V CA -2.120 60.177 62.300 -0.005 0.000 0.976 161 V CB 1.090 32.908 31.823 -0.008 0.000 1.038 161 V HN 0.416 nan 8.190 nan 0.000 0.446 162 P HA 0.374 nan 4.420 nan 0.000 0.268 162 P C -0.917 176.376 177.300 -0.011 0.000 1.205 162 P CA 0.004 63.099 63.100 -0.009 0.000 0.771 162 P CB 0.764 32.456 31.700 -0.015 0.000 0.858 163 V N 3.644 123.559 119.914 0.002 0.000 2.588 163 V HA 0.365 4.485 4.120 0.000 0.000 0.304 163 V C -0.135 175.981 176.094 0.036 0.000 1.042 163 V CA -0.529 61.779 62.300 0.013 0.000 0.877 163 V CB 1.641 33.478 31.823 0.023 0.000 0.996 163 V HN 0.475 nan 8.190 nan 0.000 0.425 164 Q N 2.050 121.884 119.800 0.058 0.000 2.375 164 Q HA 0.695 5.035 4.340 0.000 0.000 0.271 164 Q C -0.636 175.566 176.000 0.337 0.000 1.074 164 Q CA -0.618 55.279 55.803 0.156 0.000 0.808 164 Q CB 2.933 31.720 28.738 0.082 0.000 1.327 164 Q HN 0.946 nan 8.270 nan 0.000 0.441 165 T N -0.573 114.166 114.554 0.309 0.000 2.908 165 T HA 0.792 5.142 4.350 0.000 0.000 0.290 165 T C -1.024 173.702 174.700 0.043 0.000 1.034 165 T CA -0.824 61.399 62.100 0.204 0.000 1.010 165 T CB 1.530 70.454 68.868 0.094 0.000 1.068 165 T HN 0.391 nan 8.240 nan 0.000 0.481 166 L N 1.175 122.264 121.223 -0.224 0.000 2.526 166 L HA 0.661 5.001 4.340 0.000 0.000 0.263 166 L C -0.947 175.787 176.870 -0.227 0.000 0.943 166 L CA -0.140 54.478 54.840 -0.370 0.000 0.859 166 L CB 2.484 43.959 42.059 -0.973 0.000 1.313 166 L HN 0.931 nan 8.230 nan 0.000 0.406 167 T N 4.069 118.554 114.554 -0.115 0.000 2.771 167 T HA 0.678 5.028 4.350 0.000 0.000 0.281 167 T C -0.785 173.898 174.700 -0.028 0.000 0.982 167 T CA -0.364 61.710 62.100 -0.043 0.000 0.978 167 T CB 1.369 70.230 68.868 -0.012 0.000 0.930 167 T HN 0.361 nan 8.240 nan 0.000 0.447 168 V N 3.789 123.708 119.914 0.008 0.000 2.409 168 V HA 0.333 4.453 4.120 0.000 0.000 0.291 168 V C 0.039 176.180 176.094 0.078 0.000 1.020 168 V CA -0.890 61.434 62.300 0.041 0.000 0.848 168 V CB 1.720 33.573 31.823 0.050 0.000 0.990 168 V HN 0.753 nan 8.190 nan 0.000 0.430 169 E N 3.512 123.755 120.200 0.071 0.000 1.932 169 E HA 0.313 4.663 4.350 0.000 0.000 0.259 169 E C 1.114 177.768 176.600 0.090 0.000 1.099 169 E CA -0.085 56.360 56.400 0.075 0.000 0.970 169 E CB 1.315 31.047 29.700 0.052 0.000 1.143 169 E HN 0.785 nan 8.360 nan 0.000 0.441 170 A N 2.385 125.270 122.820 0.109 0.000 2.019 170 A HA 0.127 4.447 4.320 0.000 0.000 0.219 170 A C 1.156 178.801 177.584 0.101 0.000 1.164 170 A CA 1.223 53.334 52.037 0.123 0.000 0.644 170 A CB -0.222 18.863 19.000 0.143 0.000 0.805 170 A HN 0.672 nan 8.150 nan 0.000 0.449 171 G N -2.089 106.749 108.800 0.063 0.000 2.515 171 G HA2 0.088 4.048 3.960 0.000 0.000 0.686 171 G HA3 0.088 4.048 3.960 0.000 0.000 0.686 171 G C -0.084 174.798 174.900 -0.031 0.000 1.274 171 G CA -0.205 44.911 45.100 0.027 0.000 0.874 171 G HN 0.785 nan 8.290 nan 0.000 0.631 172 N N -0.839 117.820 118.700 -0.069 0.000 2.753 172 N HA -0.236 4.504 4.740 0.000 0.000 0.251 172 N C 1.651 177.080 175.510 -0.136 0.000 1.097 172 N CA 2.693 55.659 53.050 -0.141 0.000 0.786 172 N CB -1.083 37.258 38.487 -0.242 0.000 1.137 172 N HN 2.679 nan 8.380 nan 0.000 0.566 173 G N -0.555 108.203 108.800 -0.070 0.000 2.195 173 G HA2 -0.306 3.654 3.960 0.000 0.000 0.246 173 G HA3 -0.306 3.654 3.960 0.000 0.000 0.246 173 G C -0.064 174.833 174.900 -0.005 0.000 0.984 173 G CA 0.323 45.400 45.100 -0.040 0.000 0.633 173 G HN 0.410 nan 8.290 nan 0.000 0.525 174 L N 1.313 122.530 121.223 -0.010 0.000 2.367 174 L HA 0.693 5.033 4.340 0.000 0.000 0.275 174 L C 0.259 177.207 176.870 0.130 0.000 1.129 174 L CA -0.007 54.867 54.840 0.057 0.000 0.839 174 L CB 1.282 43.369 42.059 0.047 0.000 1.133 174 L HN 0.363 nan 8.230 nan 0.000 0.453 175 Q N 4.895 124.818 119.800 0.205 0.000 2.353 175 Q HA 0.583 4.923 4.340 0.000 0.000 0.268 175 Q C -1.910 174.272 176.000 0.302 0.000 1.045 175 Q CA -0.743 55.196 55.803 0.227 0.000 0.811 175 Q CB 1.571 30.443 28.738 0.225 0.000 1.305 175 Q HN 0.723 nan 8.270 nan 0.000 0.447 176 L N 2.690 124.049 121.223 0.228 0.000 2.341 176 L HA 0.489 4.829 4.340 0.000 0.000 0.278 176 L C -0.507 176.435 176.870 0.120 0.000 1.005 176 L CA -0.875 54.069 54.840 0.173 0.000 0.818 176 L CB 1.921 44.057 42.059 0.128 0.000 1.259 176 L HN 0.536 nan 8.230 nan 0.000 0.418 177 Q N 4.041 123.914 119.800 0.122 0.000 2.381 177 Q HA 0.452 4.792 4.340 0.000 0.000 0.263 177 Q C -1.604 174.410 176.000 0.022 0.000 1.030 177 Q CA -0.729 55.132 55.803 0.095 0.000 0.772 177 Q CB 1.625 30.491 28.738 0.213 0.000 1.232 177 Q HN 0.520 nan 8.270 nan 0.000 0.476 178 L N 2.591 123.790 121.223 -0.040 0.000 2.295 178 L HA 0.536 4.876 4.340 0.000 0.000 0.285 178 L C 0.180 177.108 176.870 0.098 0.000 1.035 178 L CA -0.153 54.685 54.840 -0.005 0.000 0.806 178 L CB 1.894 43.908 42.059 -0.075 0.000 1.214 178 L HN 0.378 nan 8.230 nan 0.000 0.426 179 T N 2.701 117.341 114.554 0.144 0.000 2.815 179 T HA 0.373 4.723 4.350 0.000 0.000 0.289 179 T C -0.516 174.264 174.700 0.132 0.000 1.000 179 T CA -0.729 61.468 62.100 0.162 0.000 0.958 179 T CB 1.147 70.057 68.868 0.071 0.000 0.944 179 T HN 0.419 nan 8.240 nan 0.000 0.442 180 K N 3.298 123.784 120.400 0.144 0.000 2.274 180 K HA 0.483 4.803 4.320 0.000 0.000 0.262 180 K C -0.840 175.718 176.600 -0.070 0.000 0.961 180 K CA -0.756 55.489 56.287 -0.070 0.000 0.833 180 K CB 0.767 33.031 32.500 -0.392 0.000 1.102 180 K HN 0.422 nan 8.250 nan 0.000 0.436 181 K N 2.913 123.272 120.400 -0.067 0.000 2.324 181 K HA 0.171 4.491 4.320 0.000 0.000 0.253 181 K C -0.258 176.317 176.600 -0.041 0.000 0.932 181 K CA -0.853 55.409 56.287 -0.041 0.000 0.799 181 K CB 1.436 33.925 32.500 -0.020 0.000 1.154 181 K HN 0.808 nan 8.250 nan 0.000 0.425 182 N N 1.747 120.426 118.700 -0.036 0.000 2.753 182 N HA -0.269 4.471 4.740 0.000 0.000 0.251 182 N C -0.254 175.228 175.510 -0.047 0.000 1.097 182 N CA 1.397 54.428 53.050 -0.032 0.000 0.786 182 N CB -1.131 37.346 38.487 -0.017 0.000 1.137 182 N HN 0.969 nan 8.380 nan 0.000 0.566 183 N N -1.843 116.810 118.700 -0.079 0.000 2.800 183 N HA -0.236 4.504 4.740 0.000 0.000 0.250 183 N C 0.034 175.494 175.510 -0.083 0.000 1.078 183 N CA 1.878 54.863 53.050 -0.108 0.000 0.804 183 N CB -1.081 37.358 38.487 -0.080 0.000 1.135 183 N HN 0.753 nan 8.380 nan 0.000 0.565 184 D N -1.415 118.955 120.400 -0.051 0.000 3.165 184 D HA 0.189 4.829 4.640 0.000 0.000 0.264 184 D C -0.198 176.133 176.300 0.052 0.000 1.363 184 D CA -0.003 54.006 54.000 0.016 0.000 1.166 184 D CB -0.081 40.737 40.800 0.029 0.000 1.291 184 D HN 0.134 nan 8.370 nan 0.000 0.390 185 L N 2.520 123.775 121.223 0.053 0.000 2.361 185 L HA 0.464 4.804 4.340 0.000 0.000 0.278 185 L C -1.046 175.714 176.870 -0.183 0.000 1.113 185 L CA -0.155 54.675 54.840 -0.016 0.000 0.849 185 L CB 1.129 43.210 42.059 0.036 0.000 1.155 185 L HN -0.077 nan 8.230 nan 0.000 0.452 186 V N 6.907 126.585 119.914 -0.394 0.000 2.495 186 V HA 0.478 4.598 4.120 0.000 0.000 0.298 186 V C 0.033 175.900 176.094 -0.378 0.000 1.031 186 V CA -0.547 61.480 62.300 -0.456 0.000 0.871 186 V CB 1.701 33.005 31.823 -0.866 0.000 0.988 186 V HN 0.591 nan 8.190 nan 0.000 0.432 187 I N 4.538 124.995 120.570 -0.188 0.000 2.389 187 I HA 0.437 4.607 4.170 0.000 0.000 0.288 187 I C -0.599 175.458 176.117 -0.101 0.000 0.999 187 I CA -0.750 60.467 61.300 -0.138 0.000 1.129 187 I CB 2.012 39.952 38.000 -0.099 0.000 1.288 187 I HN 0.287 nan 8.210 nan 0.000 0.444 188 V N 7.186 127.020 119.914 -0.134 0.000 2.394 188 V HA 0.420 4.540 4.120 0.000 0.000 0.282 188 V C 0.106 175.980 176.094 -0.365 0.000 1.031 188 V CA -0.605 61.571 62.300 -0.207 0.000 0.881 188 V CB 1.417 33.106 31.823 -0.223 0.000 0.982 188 V HN 0.658 nan 8.190 nan 0.000 0.451 189 R N 4.044 124.373 120.500 -0.284 0.000 2.343 189 R HA 0.540 4.880 4.340 0.000 0.000 0.320 189 R C -1.275 174.789 176.300 -0.394 0.000 0.956 189 R CA -0.393 55.521 56.100 -0.310 0.000 0.836 189 R CB 1.341 31.615 30.300 -0.042 0.000 1.151 189 R HN 0.499 nan 8.270 nan 0.000 0.450 190 F N 3.105 122.877 119.950 -0.298 0.000 2.396 190 F HA 0.413 4.940 4.527 0.000 0.000 0.343 190 F C 0.203 175.650 175.800 -0.587 0.000 1.104 190 F CA 0.009 57.885 58.000 -0.207 0.000 1.161 190 F CB 0.475 39.489 39.000 0.023 0.000 1.146 190 F HN 0.319 nan 8.300 nan 0.000 0.522 191 F N -0.242 119.894 119.950 0.310 0.000 2.726 191 F HA 0.757 5.284 4.527 0.000 0.000 0.324 191 F C 0.622 176.514 175.800 0.153 0.000 1.140 191 F CA -0.685 57.429 58.000 0.190 0.000 0.964 191 F CB 1.090 40.164 39.000 0.123 0.000 1.399 191 F HN 0.719 nan 8.300 nan 0.000 0.491 192 G N 0.566 109.566 108.800 0.333 0.000 2.632 192 G HA2 0.129 4.089 3.960 0.000 0.000 0.224 192 G HA3 0.129 4.089 3.960 0.000 0.000 0.224 192 G C -1.191 173.785 174.900 0.126 0.000 1.341 192 G CA -0.464 44.744 45.100 0.180 0.000 0.880 192 G HN 0.945 nan 8.290 nan 0.000 0.566 193 S N -1.160 114.575 115.700 0.059 0.000 2.614 193 S HA 0.588 5.058 4.470 0.000 0.000 0.275 193 S C -0.171 174.397 174.600 -0.053 0.000 1.161 193 S CA -0.292 57.921 58.200 0.022 0.000 0.969 193 S CB 2.002 65.214 63.200 0.020 0.000 1.059 193 S HN 1.212 nan 8.310 nan 0.000 0.482 194 V N 3.350 123.201 119.914 -0.105 0.000 2.567 194 V HA 0.836 4.956 4.120 0.000 0.000 0.289 194 V C 0.235 176.168 176.094 -0.268 0.000 1.049 194 V CA -0.312 61.837 62.300 -0.252 0.000 0.969 194 V CB 1.344 32.885 31.823 -0.470 0.000 0.995 194 V HN 1.028 nan 8.190 nan 0.000 0.471 195 S N 2.028 117.549 115.700 -0.298 0.000 2.570 195 S HA 0.516 4.986 4.470 0.000 0.000 0.270 195 S C -0.539 173.884 174.600 -0.295 0.000 1.149 195 S CA -0.861 57.179 58.200 -0.267 0.000 0.837 195 S CB 1.170 64.260 63.200 -0.182 0.000 1.124 195 S HN 0.882 nan 8.310 nan 0.000 0.465 196 N N -0.516 118.021 118.700 -0.272 0.000 2.696 196 N HA -0.179 4.561 4.740 0.000 0.000 0.256 196 N C -1.092 174.215 175.510 -0.339 0.000 1.031 196 N CA 0.903 53.792 53.050 -0.267 0.000 0.730 196 N CB -1.377 36.985 38.487 -0.208 0.000 0.894 196 N HN 0.760 nan 8.380 nan 0.000 0.544 197 I N -0.149 120.170 120.570 -0.418 0.000 2.894 197 I HA 0.363 4.534 4.170 0.000 0.000 0.302 197 I C -1.083 174.792 176.117 -0.403 0.000 1.188 197 I CA -0.444 60.560 61.300 -0.493 0.000 1.014 197 I CB 2.045 39.577 38.000 -0.780 0.000 1.242 197 I HN 0.126 nan 8.210 nan 0.000 0.430 198 Q N 4.334 123.941 119.800 -0.321 0.000 2.399 198 Q HA 0.475 4.816 4.340 0.000 0.000 0.276 198 Q C -1.117 175.022 176.000 0.231 0.000 1.098 198 Q CA -1.192 54.539 55.803 -0.119 0.000 0.827 198 Q CB 2.056 30.569 28.738 -0.375 0.000 1.386 198 Q HN 0.526 nan 8.270 nan 0.000 0.443 199 K N -0.231 120.332 120.400 0.272 0.000 2.484 199 K HA 0.245 4.565 4.320 0.000 0.000 0.280 199 K C 0.625 177.146 176.600 -0.132 0.000 1.013 199 K CA 0.678 57.047 56.287 0.136 0.000 1.029 199 K CB 0.072 32.704 32.500 0.220 0.000 0.902 199 K HN 0.834 nan 8.250 nan 0.000 0.481 200 G N 2.195 110.407 108.800 -0.980 0.000 2.199 200 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 200 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 200 G C -0.682 173.883 174.900 -0.559 0.000 0.982 200 G CA -0.007 44.384 45.100 -1.181 0.000 0.632 200 G HN 0.682 nan 8.290 nan 0.000 0.529 201 W N 1.165 122.250 121.300 -0.358 0.000 2.316 201 W HA 0.620 5.280 4.660 0.000 0.000 0.321 201 W C 0.624 177.053 176.519 -0.150 0.000 1.203 201 W CA -0.771 56.464 57.345 -0.184 0.000 1.214 201 W CB 0.414 29.802 29.460 -0.120 0.000 1.169 201 W HN 0.247 nan 8.180 nan 0.000 0.561 202 N N 2.664 121.396 118.700 0.053 0.000 2.513 202 N HA 0.088 4.828 4.740 0.000 0.000 0.268 202 N C 0.036 175.617 175.510 0.118 0.000 1.180 202 N CA -0.440 52.634 53.050 0.039 0.000 0.948 202 N CB 0.413 38.927 38.487 0.045 0.000 1.083 202 N HN 0.110 nan 8.380 nan 0.000 0.455 203 M N 1.947 121.599 119.600 0.087 0.000 2.245 203 M HA 0.002 4.482 4.480 0.000 0.000 0.344 203 M C 1.404 177.779 176.300 0.125 0.000 1.170 203 M CA 0.241 55.590 55.300 0.082 0.000 1.135 203 M CB 0.342 32.989 32.600 0.080 0.000 1.574 203 M HN 0.705 nan 8.290 nan 0.000 0.452 204 S N 0.432 116.184 115.700 0.087 0.000 2.607 204 S HA 0.126 4.596 4.470 0.000 0.000 0.224 204 S C 0.910 175.575 174.600 0.107 0.000 0.969 204 S CA 0.188 58.447 58.200 0.097 0.000 0.927 204 S CB -0.412 62.812 63.200 0.041 0.000 0.772 204 S HN 0.836 nan 8.310 nan 0.000 0.533 205 G N 0.800 109.677 108.800 0.129 0.000 2.940 205 G HA2 0.498 4.458 3.960 0.000 0.000 0.164 205 G HA3 0.498 4.458 3.960 0.000 0.000 0.164 205 G C -0.631 174.389 174.900 0.200 0.000 1.326 205 G CA -0.605 44.570 45.100 0.125 0.000 1.020 205 G HN 0.286 nan 8.290 nan 0.000 0.586 206 T N 0.981 115.637 114.554 0.169 0.000 2.916 206 T HA 0.180 4.531 4.350 0.000 0.000 0.303 206 T C -0.663 174.247 174.700 0.351 0.000 1.025 206 T CA 0.169 62.386 62.100 0.195 0.000 1.142 206 T CB 0.523 69.460 68.868 0.115 0.000 0.947 206 T HN 0.258 nan 8.240 nan 0.000 0.544 207 W N 1.943 123.267 121.300 0.039 0.000 2.215 207 W HA 0.415 5.075 4.660 0.000 0.000 0.342 207 W C -0.144 176.405 176.519 0.051 0.000 1.237 207 W CA -1.317 56.057 57.345 0.049 0.000 1.283 207 W CB 0.072 29.560 29.460 0.047 0.000 1.131 207 W HN 0.290 nan 8.180 nan 0.000 0.606 208 V N 3.641 123.703 119.914 0.247 0.000 2.585 208 V HA -0.097 4.023 4.120 0.000 0.000 0.296 208 V C 0.221 176.442 176.094 0.211 0.000 1.035 208 V CA -0.302 62.103 62.300 0.175 0.000 1.084 208 V CB -0.262 31.648 31.823 0.146 0.000 0.953 208 V HN 0.298 nan 8.190 nan 0.000 0.483 209 D N 3.351 123.859 120.400 0.179 0.000 2.472 209 D HA 0.030 4.670 4.640 0.000 0.000 0.237 209 D C 1.214 177.668 176.300 0.257 0.000 1.141 209 D CA 0.087 54.209 54.000 0.204 0.000 0.875 209 D CB 0.430 41.344 40.800 0.191 0.000 1.192 209 D HN 0.474 nan 8.370 nan 0.000 0.450 210 R N 2.563 123.185 120.500 0.203 0.000 2.134 210 R HA -0.181 4.159 4.340 0.000 0.000 0.248 210 R C -0.904 175.501 176.300 0.176 0.000 1.143 210 R CA 1.583 57.788 56.100 0.174 0.000 0.957 210 R CB -0.785 29.592 30.300 0.128 0.000 0.867 210 R HN 0.382 nan 8.270 nan 0.000 0.441 211 P HA -0.103 nan 4.420 nan 0.000 0.228 211 P C 0.203 177.487 177.300 -0.026 0.000 1.151 211 P CA 1.242 64.386 63.100 0.074 0.000 0.770 211 P CB 0.055 31.788 31.700 0.056 0.000 0.786 212 F N -1.494 118.523 119.950 0.112 0.000 2.678 212 F HA 0.201 4.728 4.527 0.000 0.000 0.305 212 F C 1.196 177.127 175.800 0.217 0.000 1.090 212 F CA -0.404 57.689 58.000 0.155 0.000 1.272 212 F CB 0.133 39.222 39.000 0.150 0.000 1.060 212 F HN -0.390 nan 8.300 nan 0.000 0.576 213 R N 2.749 123.424 120.500 0.291 0.000 2.442 213 R HA 0.144 4.484 4.340 0.000 0.000 0.291 213 R C -2.342 174.067 176.300 0.182 0.000 1.069 213 R CA -1.458 54.763 56.100 0.202 0.000 1.022 213 R CB -0.177 30.212 30.300 0.149 0.000 0.976 213 R HN -0.066 nan 8.270 nan 0.000 0.443 214 P HA 0.080 nan 4.420 nan 0.000 0.276 214 P C -0.297 177.051 177.300 0.080 0.000 1.252 214 P CA -0.220 62.961 63.100 0.134 0.000 0.802 214 P CB 1.138 32.837 31.700 -0.003 0.000 1.035 215 A N 1.209 124.081 122.820 0.087 0.000 1.968 215 A HA 0.292 4.612 4.320 0.000 0.000 0.217 215 A C 1.186 178.793 177.584 0.039 0.000 1.169 215 A CA 1.532 53.605 52.037 0.059 0.000 0.638 215 A CB -0.789 18.246 19.000 0.058 0.000 0.812 215 A HN 0.743 nan 8.150 nan 0.000 0.446 216 A N -1.371 121.469 122.820 0.035 0.000 2.413 216 A HA 0.582 4.902 4.320 0.000 0.000 0.307 216 A C -0.168 177.407 177.584 -0.015 0.000 1.087 216 A CA -0.323 51.723 52.037 0.014 0.000 0.750 216 A CB 0.823 19.837 19.000 0.023 0.000 1.296 216 A HN 0.897 nan 8.150 nan 0.000 0.423 217 V N 1.890 121.789 119.914 -0.024 0.000 2.644 217 V HA 0.141 4.261 4.120 0.000 0.000 0.305 217 V C -0.587 175.471 176.094 -0.061 0.000 1.053 217 V CA 0.714 62.989 62.300 -0.043 0.000 1.186 217 V CB 0.516 32.329 31.823 -0.016 0.000 0.895 217 V HN 0.770 nan 8.190 nan 0.000 0.490 218 Q N 4.988 124.720 119.800 -0.113 0.000 2.333 218 Q HA 0.432 4.772 4.340 0.000 0.000 0.268 218 Q C -0.608 175.360 176.000 -0.052 0.000 1.007 218 Q CA -0.228 55.496 55.803 -0.130 0.000 0.810 218 Q CB 1.900 30.435 28.738 -0.338 0.000 1.264 218 Q HN 0.783 nan 8.270 nan 0.000 0.452 219 S N 3.397 119.090 115.700 -0.011 0.000 2.430 219 S HA 0.496 4.966 4.470 0.000 0.000 0.289 219 S C 0.053 174.681 174.600 0.048 0.000 1.143 219 S CA -0.510 57.729 58.200 0.065 0.000 1.067 219 S CB 0.285 63.426 63.200 -0.097 0.000 0.964 219 S HN 0.352 nan 8.310 nan 0.000 0.485 220 L N 3.746 125.063 121.223 0.158 0.000 2.298 220 L HA 0.486 4.826 4.340 0.000 0.000 0.284 220 L C -0.403 176.557 176.870 0.149 0.000 1.013 220 L CA -0.977 53.963 54.840 0.166 0.000 0.824 220 L CB 1.340 43.551 42.059 0.254 0.000 1.221 220 L HN 0.295 nan 8.230 nan 0.000 0.418 221 V N 2.387 122.302 119.914 0.002 0.000 2.555 221 V HA 0.551 4.671 4.120 0.000 0.000 0.286 221 V C 0.823 176.746 176.094 -0.284 0.000 1.044 221 V CA -0.089 62.101 62.300 -0.183 0.000 1.026 221 V CB 1.058 32.780 31.823 -0.167 0.000 0.981 221 V HN 0.908 nan 8.190 nan 0.000 0.480 222 G N 2.435 110.647 108.800 -0.980 0.000 2.630 222 G HA2 0.580 4.540 3.960 0.000 0.000 0.296 222 G HA3 0.580 4.540 3.960 0.000 0.000 0.296 222 G C -1.492 172.813 174.900 -0.991 0.000 1.285 222 G CA -0.472 43.860 45.100 -1.281 0.000 0.958 222 G HN 0.744 nan 8.290 nan 0.000 0.479 223 H N -0.221 118.538 119.070 -0.519 0.000 2.690 223 H HA 0.486 5.042 4.556 0.000 0.000 0.368 223 H C -1.200 174.083 175.328 -0.075 0.000 1.150 223 H CA -0.619 55.283 56.048 -0.243 0.000 1.174 223 H CB 1.921 31.626 29.762 -0.094 0.000 1.684 223 H HN 0.192 nan 8.280 nan 0.000 0.538 224 F N 2.247 121.915 119.950 -0.471 0.000 2.404 224 F HA 0.316 4.843 4.527 0.000 0.000 0.358 224 F C 0.962 176.527 175.800 -0.391 0.000 1.120 224 F CA -0.425 57.415 58.000 -0.267 0.000 1.144 224 F CB 0.743 39.659 39.000 -0.139 0.000 1.133 224 F HN 0.534 nan 8.300 nan 0.000 0.495 225 A N 2.871 125.751 122.820 0.100 0.000 2.566 225 A HA 0.389 4.709 4.320 0.000 0.000 0.245 225 A C 1.376 179.035 177.584 0.124 0.000 1.056 225 A CA 0.630 52.757 52.037 0.150 0.000 0.757 225 A CB -0.792 18.303 19.000 0.158 0.000 0.979 225 A HN 1.612 nan 8.150 nan 0.000 0.508 226 G N 2.278 111.175 108.800 0.162 0.000 2.155 226 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 226 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 226 G C 0.319 175.287 174.900 0.113 0.000 0.983 226 G CA 0.828 46.005 45.100 0.127 0.000 0.676 226 G HN 0.989 nan 8.290 nan 0.000 0.528 227 R N -1.091 119.482 120.500 0.122 0.000 2.930 227 R HA 0.521 4.861 4.340 0.000 0.000 0.257 227 R C -0.303 176.121 176.300 0.205 0.000 1.107 227 R CA -0.869 55.293 56.100 0.102 0.000 0.999 227 R CB 0.765 31.096 30.300 0.051 0.000 1.209 227 R HN -0.040 nan 8.270 nan 0.000 0.486 228 D N 0.687 121.193 120.400 0.178 0.000 2.349 228 D HA 0.008 4.648 4.640 0.000 0.000 0.214 228 D C 0.073 176.507 176.300 0.223 0.000 1.063 228 D CA 0.597 54.725 54.000 0.214 0.000 0.847 228 D CB 0.457 41.333 40.800 0.126 0.000 0.933 228 D HN 0.509 nan 8.370 nan 0.000 0.513 229 T N -1.331 113.347 114.554 0.207 0.000 2.928 229 T HA 0.619 4.970 4.350 0.000 0.000 0.284 229 T C 0.378 175.268 174.700 0.316 0.000 1.008 229 T CA -0.682 61.580 62.100 0.270 0.000 1.057 229 T CB 2.113 71.147 68.868 0.278 0.000 1.018 229 T HN -0.039 nan 8.240 nan 0.000 0.493 230 S N 0.894 116.762 115.700 0.279 0.000 2.704 230 S HA 0.917 5.387 4.470 0.000 0.000 0.296 230 S C -0.991 173.649 174.600 0.067 0.000 1.138 230 S CA -1.070 57.157 58.200 0.044 0.000 0.875 230 S CB 1.388 64.589 63.200 0.003 0.000 1.151 230 S HN 1.147 nan 8.310 nan 0.000 0.500 231 F N -1.760 117.999 119.950 -0.319 0.000 2.715 231 F HA 0.817 5.344 4.527 0.000 0.000 0.318 231 F C -0.855 174.751 175.800 -0.324 0.000 1.141 231 F CA -0.955 56.809 58.000 -0.394 0.000 0.950 231 F CB 1.231 39.806 39.000 -0.708 0.000 1.374 231 F HN 1.039 nan 8.300 nan 0.000 0.477 232 H N 0.514 119.383 119.070 -0.336 0.000 3.012 232 H HA 0.729 5.285 4.556 0.000 0.000 0.367 232 H C -1.976 173.288 175.328 -0.108 0.000 1.211 232 H CA -1.010 54.879 56.048 -0.265 0.000 1.139 232 H CB 2.228 31.885 29.762 -0.175 0.000 1.838 232 H HN 1.030 nan 8.280 nan 0.000 0.550 233 I N -0.169 120.428 120.570 0.045 0.000 2.785 233 I HA 0.497 4.667 4.170 0.000 0.000 0.302 233 I C -1.218 175.033 176.117 0.222 0.000 1.069 233 I CA -0.814 60.538 61.300 0.087 0.000 1.045 233 I CB 2.294 40.426 38.000 0.221 0.000 1.236 233 I HN 0.298 nan 8.210 nan 0.000 0.429 234 D N 5.190 125.713 120.400 0.205 0.000 2.303 234 D HA 0.513 5.153 4.640 0.000 0.000 0.236 234 D C -0.485 175.848 176.300 0.054 0.000 1.068 234 D CA 0.072 54.177 54.000 0.174 0.000 0.830 234 D CB 2.052 43.005 40.800 0.254 0.000 1.109 234 D HN 0.496 nan 8.370 nan 0.000 0.496 235 I N 3.091 123.646 120.570 -0.025 0.000 2.301 235 I HA 0.132 4.302 4.170 0.000 0.000 0.292 235 I C 0.401 176.446 176.117 -0.121 0.000 1.046 235 I CA -0.601 60.639 61.300 -0.101 0.000 1.282 235 I CB 0.340 38.227 38.000 -0.189 0.000 1.409 235 I HN 0.048 nan 8.210 nan 0.000 0.484 236 N N 8.269 126.896 118.700 -0.121 0.000 2.513 236 N HA 0.189 4.929 4.740 0.000 0.000 0.274 236 N C -1.747 173.712 175.510 -0.085 0.000 1.189 236 N CA -1.456 51.531 53.050 -0.106 0.000 0.975 236 N CB 0.944 39.346 38.487 -0.142 0.000 1.157 236 N HN 0.243 nan 8.380 nan 0.000 0.465 237 P HA -0.130 nan 4.420 nan 0.000 0.220 237 P C 0.763 178.078 177.300 0.025 0.000 1.144 237 P CA 1.194 64.294 63.100 -0.000 0.000 0.800 237 P CB 0.140 31.848 31.700 0.013 0.000 0.772 238 N N -1.203 117.499 118.700 0.002 0.000 2.515 238 N HA 0.014 4.754 4.740 0.000 0.000 0.185 238 N C 1.350 176.927 175.510 0.112 0.000 1.109 238 N CA 1.220 54.315 53.050 0.075 0.000 0.903 238 N CB -0.953 37.593 38.487 0.098 0.000 0.969 238 N HN 0.219 nan 8.380 nan 0.000 0.450 239 G N -0.604 108.181 108.800 -0.026 0.000 2.213 239 G HA2 -0.281 3.680 3.960 0.000 0.000 0.226 239 G HA3 -0.281 3.680 3.960 0.000 0.000 0.226 239 G C 0.116 174.822 174.900 -0.322 0.000 0.992 239 G CA 0.283 45.390 45.100 0.011 0.000 0.632 239 G HN 0.865 nan 8.290 nan 0.000 0.511 240 S N 0.076 115.203 115.700 -0.955 0.000 2.584 240 S HA 0.667 5.137 4.470 0.000 0.000 0.270 240 S C 0.132 174.391 174.600 -0.569 0.000 1.346 240 S CA -0.141 57.205 58.200 -1.425 0.000 1.018 240 S CB 1.465 63.672 63.200 -1.655 0.000 0.899 240 S HN 0.698 nan 8.310 nan 0.000 0.542 241 I N 1.769 122.105 120.570 -0.390 0.000 2.418 241 I HA 0.286 4.457 4.170 0.000 0.000 0.287 241 I C -0.322 175.750 176.117 -0.075 0.000 1.008 241 I CA -0.460 60.764 61.300 -0.126 0.000 1.104 241 I CB 2.107 40.108 38.000 0.001 0.000 1.264 241 I HN 0.624 nan 8.210 nan 0.000 0.438 242 T N 5.015 119.542 114.554 -0.044 0.000 2.795 242 T HA 0.168 4.518 4.350 0.000 0.000 0.282 242 T C -0.552 174.073 174.700 -0.126 0.000 0.980 242 T CA -0.373 61.663 62.100 -0.107 0.000 1.012 242 T CB 1.151 69.950 68.868 -0.114 0.000 0.936 242 T HN 0.452 nan 8.240 nan 0.000 0.457 243 W N 3.808 124.894 121.300 -0.358 0.000 2.304 243 W HA 0.230 4.890 4.660 0.000 0.000 0.313 243 W C -1.191 174.998 176.519 -0.550 0.000 1.323 243 W CA -0.879 56.280 57.345 -0.310 0.000 1.223 243 W CB 0.521 29.860 29.460 -0.201 0.000 1.237 243 W HN 0.880 nan 8.180 nan 0.000 0.535 244 W N 4.675 125.450 121.300 -0.875 0.000 2.407 244 W HA 0.270 4.930 4.660 0.000 0.000 0.370 244 W C 0.909 176.961 176.519 -0.779 0.000 0.928 244 W CA -0.471 56.394 57.345 -0.800 0.000 2.005 244 W CB 0.418 29.248 29.460 -1.050 0.000 1.171 244 W HN 0.395 nan 8.180 nan 0.000 0.572 245 G N 0.602 108.750 108.800 -1.087 0.000 2.525 245 G HA2 0.586 4.546 3.960 0.000 0.000 0.287 245 G HA3 0.586 4.546 3.960 0.000 0.000 0.287 245 G C -0.069 174.929 174.900 0.163 0.000 1.350 245 G CA -0.384 44.495 45.100 -0.368 0.000 1.039 245 G HN 0.092 nan 8.290 nan 0.000 0.513 246 A N -0.522 122.510 122.820 0.353 0.000 2.327 246 A HA 0.453 4.773 4.320 0.000 0.000 0.255 246 A C 0.425 178.233 177.584 0.373 0.000 1.099 246 A CA -0.502 51.717 52.037 0.303 0.000 0.801 246 A CB 0.017 19.140 19.000 0.206 0.000 1.062 246 A HN 0.573 nan 8.150 nan 0.000 0.496 247 N N 0.015 118.831 118.700 0.193 0.000 2.483 247 N HA 0.280 5.021 4.740 0.000 0.000 0.264 247 N C -0.627 174.876 175.510 -0.012 0.000 1.197 247 N CA 0.529 53.622 53.050 0.071 0.000 0.927 247 N CB 0.220 38.710 38.487 0.004 0.000 1.065 247 N HN 0.476 nan 8.380 nan 0.000 0.461 248 I N 1.241 121.732 120.570 -0.131 0.000 2.404 248 I HA 0.180 4.350 4.170 0.000 0.000 0.293 248 I C 0.389 176.386 176.117 -0.200 0.000 0.992 248 I CA -1.111 60.074 61.300 -0.191 0.000 1.149 248 I CB 1.493 39.323 38.000 -0.284 0.000 1.315 248 I HN 0.493 nan 8.210 nan 0.000 0.446 249 D N 5.088 125.388 120.400 -0.166 0.000 2.440 249 D HA 0.082 4.722 4.640 0.000 0.000 0.269 249 D C 1.029 177.237 176.300 -0.152 0.000 1.249 249 D CA -0.588 53.325 54.000 -0.146 0.000 1.055 249 D CB 0.547 41.279 40.800 -0.114 0.000 1.104 249 D HN 0.614 nan 8.370 nan 0.000 0.561 250 K N -1.251 119.073 120.400 -0.126 0.000 2.160 250 K HA -0.094 4.226 4.320 0.000 0.000 0.206 250 K C 0.281 176.814 176.600 -0.111 0.000 1.047 250 K CA 0.933 57.151 56.287 -0.115 0.000 0.930 250 K CB -0.907 31.538 32.500 -0.092 0.000 0.720 250 K HN 0.322 nan 8.250 nan 0.000 0.450 251 T N 4.103 118.592 114.554 -0.108 0.000 2.799 251 T HA 0.183 4.533 4.350 0.000 0.000 0.296 251 T C -2.462 172.166 174.700 -0.119 0.000 0.947 251 T CA -1.316 60.724 62.100 -0.100 0.000 1.141 251 T CB 1.068 69.882 68.868 -0.089 0.000 0.891 251 T HN 0.143 nan 8.240 nan 0.000 0.533 252 P HA 0.360 nan 4.420 nan 0.000 0.275 252 P C -0.583 176.662 177.300 -0.092 0.000 1.227 252 P CA -0.382 62.656 63.100 -0.103 0.000 0.781 252 P CB 0.479 32.137 31.700 -0.070 0.000 0.906 253 I N 1.262 121.773 120.570 -0.098 0.000 2.406 253 I HA 0.481 4.651 4.170 0.000 0.000 0.290 253 I C 0.332 176.504 176.117 0.093 0.000 0.999 253 I CA -1.277 59.984 61.300 -0.064 0.000 1.124 253 I CB 1.860 39.681 38.000 -0.299 0.000 1.289 253 I HN 0.262 nan 8.210 nan 0.000 0.441 254 A N 4.288 127.182 122.820 0.125 0.000 2.524 254 A HA 0.436 4.756 4.320 0.000 0.000 0.250 254 A C 0.431 178.157 177.584 0.237 0.000 1.078 254 A CA 0.026 52.158 52.037 0.158 0.000 0.761 254 A CB -0.272 18.810 19.000 0.137 0.000 1.012 254 A HN 0.755 nan 8.150 nan 0.000 0.500 255 T N 1.961 116.620 114.554 0.175 0.000 2.779 255 T HA 0.780 5.130 4.350 0.000 0.000 0.280 255 T C -0.188 174.620 174.700 0.180 0.000 0.987 255 T CA -0.948 61.237 62.100 0.143 0.000 0.966 255 T CB 1.263 70.088 68.868 -0.072 0.000 0.933 255 T HN 0.671 nan 8.240 nan 0.000 0.442 256 R N 1.221 121.837 120.500 0.192 0.000 2.869 256 R HA 0.925 5.265 4.340 0.000 0.000 0.263 256 R C -0.014 176.398 176.300 0.188 0.000 1.066 256 R CA -0.556 55.613 56.100 0.115 0.000 0.960 256 R CB 1.740 32.089 30.300 0.081 0.000 1.221 256 R HN 1.300 nan 8.270 nan 0.000 0.474 257 G N 0.930 109.785 108.800 0.093 0.000 2.375 257 G HA2 -0.086 3.874 3.960 0.000 0.000 0.663 257 G HA3 -0.086 3.874 3.960 0.000 0.000 0.663 257 G C -1.711 173.181 174.900 -0.013 0.000 1.391 257 G CA -1.032 44.124 45.100 0.094 0.000 0.949 257 G HN 0.375 nan 8.290 nan 0.000 0.646 258 N N -0.270 118.390 118.700 -0.067 0.000 2.400 258 N HA 0.757 5.497 4.740 0.000 0.000 0.288 258 N C 0.303 175.745 175.510 -0.113 0.000 1.024 258 N CA 0.472 53.440 53.050 -0.136 0.000 0.894 258 N CB 2.011 40.440 38.487 -0.096 0.000 1.173 258 N HN 1.120 nan 8.380 nan 0.000 0.487 259 G N -0.199 108.504 108.800 -0.162 0.000 2.617 259 G HA2 0.566 4.526 3.960 0.000 0.000 0.306 259 G HA3 0.566 4.526 3.960 0.000 0.000 0.306 259 G C -1.034 173.824 174.900 -0.070 0.000 1.360 259 G CA -0.391 44.658 45.100 -0.085 0.000 0.983 259 G HN 0.390 nan 8.290 nan 0.000 0.496 260 S N -0.109 115.553 115.700 -0.064 0.000 2.532 260 S HA 0.848 5.318 4.470 0.000 0.000 0.301 260 S C -1.117 173.448 174.600 -0.059 0.000 1.083 260 S CA -0.546 57.580 58.200 -0.124 0.000 1.025 260 S CB 1.337 64.415 63.200 -0.204 0.000 1.056 260 S HN 0.863 nan 8.310 nan 0.000 0.494 261 Y N -0.855 119.308 120.300 -0.228 0.000 2.609 261 Y HA 0.799 5.349 4.550 0.000 0.000 0.336 261 Y C -2.035 173.730 175.900 -0.225 0.000 1.129 261 Y CA -1.721 56.243 58.100 -0.227 0.000 1.040 261 Y CB 0.490 38.907 38.460 -0.071 0.000 1.310 261 Y HN 0.403 nan 8.280 nan 0.000 0.460 262 F N 2.454 122.505 119.950 0.169 0.000 2.421 262 F HA 0.523 5.051 4.527 0.000 0.000 0.337 262 F C 0.989 176.902 175.800 0.189 0.000 1.105 262 F CA -1.085 56.960 58.000 0.075 0.000 1.049 262 F CB 1.458 40.487 39.000 0.048 0.000 1.139 262 F HN 0.604 nan 8.300 nan 0.000 0.479 263 I N 1.229 121.981 120.570 0.303 0.000 2.333 263 I HA -0.120 4.050 4.170 0.000 0.000 0.246 263 I C 1.075 177.291 176.117 0.164 0.000 1.106 263 I CA 0.988 62.434 61.300 0.242 0.000 1.411 263 I CB -0.119 37.960 38.000 0.131 0.000 1.082 263 I HN 0.483 nan 8.210 nan 0.000 0.420 264 K N 0.000 120.466 120.400 0.110 0.000 2.780 264 K HA 0.000 4.320 4.320 0.000 0.000 0.191 264 K CA 0.000 56.309 56.287 0.037 0.000 0.838 264 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543