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 3ef2_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLRRGIYHIE NAGVPSAIDL KDGSSSDGTP IVGWQFTPDT INWHQLWLAE DATA SEQUENCE PIPNVADTFT LCNLFSGTYM DLYNGSSEAG TAVNGWQGTA FTTNPHQLWT DATA SEQUENCE IKKSSDGTSY KIQNYGSKTF VDLVNGDSSD GAKIAGWTGT WDEGNPHQKW DATA SEQUENCE YFNRMSVSSA EAQAAIARNP HIHGTYRGYI LDGEYLVLPN ATFTQIWKDS DATA SEQUENCE GLPGSKWREQ IYDXDDFAIA MKAAVGKWGA DSWKANGFAI FCGVMLGVNK DATA SEQUENCE AGDAAHAYNF TLTKDHADIV FFEPQNGGYL NDIGYDSYMA FY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.725 174.600 0.208 0.000 1.055 2 S CA 0.000 58.305 58.200 0.175 0.000 1.107 2 S CB 0.000 63.304 63.200 0.173 0.000 0.593 3 L N 3.415 124.757 121.223 0.198 0.000 2.578 3 L HA 0.215 4.613 4.340 0.097 0.000 0.279 3 L C 0.249 177.213 176.870 0.158 0.000 1.227 3 L CA 0.822 55.645 54.840 -0.028 0.000 0.900 3 L CB 0.221 41.879 42.059 -0.668 0.000 1.144 3 L HN 0.533 nan 8.230 nan 0.000 0.496 4 R N 4.418 125.025 120.500 0.177 0.000 2.500 4 R HA 0.258 4.656 4.340 0.097 0.000 0.275 4 R C -0.144 176.354 176.300 0.329 0.000 1.051 4 R CA -0.807 55.453 56.100 0.267 0.000 1.088 4 R CB 0.337 30.780 30.300 0.240 0.000 1.063 4 R HN 0.685 nan 8.270 nan 0.000 0.511 5 R N 0.455 121.156 120.500 0.335 0.000 2.523 5 R HA 0.114 4.512 4.340 0.097 0.000 0.281 5 R C 0.078 176.519 176.300 0.234 0.000 0.969 5 R CA 1.387 57.675 56.100 0.314 0.000 1.093 5 R CB 0.084 30.539 30.300 0.259 0.000 0.917 5 R HN 0.885 nan 8.270 nan 0.000 0.408 6 G N 3.135 112.056 108.800 0.201 0.000 2.327 6 G HA2 0.160 4.177 3.960 0.097 0.000 0.291 6 G HA3 0.160 4.177 3.960 0.097 0.000 0.291 6 G C -1.376 173.406 174.900 -0.197 0.000 1.290 6 G CA -0.923 44.152 45.100 -0.043 0.000 0.857 6 G HN 0.514 nan 8.290 nan 0.000 0.520 7 I N 0.641 120.939 120.570 -0.453 0.000 2.336 7 I HA 0.539 4.766 4.170 0.097 0.000 0.292 7 I C -0.978 174.776 176.117 -0.605 0.000 0.991 7 I CA -0.653 60.396 61.300 -0.419 0.000 1.227 7 I CB 1.397 39.128 38.000 -0.448 0.000 1.366 7 I HN 0.408 nan 8.210 nan 0.000 0.466 8 Y N 3.757 124.042 120.300 -0.026 0.000 2.499 8 Y HA 0.372 4.979 4.550 0.095 0.000 0.347 8 Y C -0.028 175.874 175.900 0.002 0.000 0.987 8 Y CA -0.754 57.345 58.100 -0.002 0.000 1.044 8 Y CB 1.587 40.044 38.460 -0.005 0.000 1.245 8 Y HN 0.463 nan 8.280 nan 0.000 0.461 9 H N 4.336 123.427 119.070 0.034 0.000 2.556 9 H HA 0.487 5.098 4.556 0.091 0.000 0.310 9 H C -1.258 174.000 175.328 -0.116 0.000 1.057 9 H CA -0.451 55.565 56.048 -0.054 0.000 1.264 9 H CB 0.625 30.304 29.762 -0.138 0.000 1.404 9 H HN 0.662 nan 8.280 nan 0.000 0.462 10 I N 5.174 125.450 120.570 -0.490 0.000 2.328 10 I HA 0.146 4.374 4.170 0.097 0.000 0.287 10 I C 0.021 175.969 176.117 -0.282 0.000 1.012 10 I CA -0.243 60.738 61.300 -0.532 0.000 1.195 10 I CB 1.403 38.850 38.000 -0.922 0.000 1.350 10 I HN 0.517 nan 8.210 nan 0.000 0.464 11 E N 7.189 127.380 120.200 -0.015 0.000 2.176 11 E HA 0.189 4.597 4.350 0.097 0.000 0.267 11 E C -0.597 176.190 176.600 0.311 0.000 0.893 11 E CA -0.697 55.785 56.400 0.137 0.000 0.761 11 E CB 1.299 31.063 29.700 0.107 0.000 1.133 11 E HN 0.591 nan 8.360 nan 0.000 0.409 12 N N 2.986 121.811 118.700 0.207 0.000 2.407 12 N HA -0.079 4.719 4.740 0.097 0.000 0.250 12 N C 0.467 175.888 175.510 -0.148 0.000 1.236 12 N CA 0.663 53.504 53.050 -0.349 0.000 0.879 12 N CB 1.208 39.394 38.487 -0.502 0.000 1.088 12 N HN 0.602 nan 8.380 nan 0.000 0.450 13 A N 3.018 125.621 122.820 -0.362 0.000 2.067 13 A HA 0.073 4.451 4.320 0.097 0.000 0.217 13 A C 1.754 179.315 177.584 -0.039 0.000 1.156 13 A CA 1.357 53.278 52.037 -0.193 0.000 0.683 13 A CB -0.316 18.395 19.000 -0.483 0.000 0.808 13 A HN 0.789 nan 8.150 nan 0.000 0.455 14 G N -0.834 107.896 108.800 -0.118 0.000 2.510 14 G HA2 0.353 4.371 3.960 0.097 0.000 0.212 14 G HA3 0.353 4.371 3.960 0.097 0.000 0.212 14 G C 0.513 175.403 174.900 -0.016 0.000 1.151 14 G CA 1.055 46.121 45.100 -0.056 0.000 0.817 14 G HN 1.074 nan 8.290 nan 0.000 0.534 15 V N -3.340 116.563 119.914 -0.018 0.000 3.007 15 V HA 0.687 4.864 4.120 0.097 0.000 0.311 15 V C -2.829 173.313 176.094 0.081 0.000 1.120 15 V CA -2.701 59.607 62.300 0.013 0.000 0.980 15 V CB 2.477 34.289 31.823 -0.018 0.000 1.033 15 V HN -0.048 nan 8.190 nan 0.000 0.429 16 P HA 0.317 nan 4.420 nan 0.000 0.230 16 P C -0.257 177.214 177.300 0.286 0.000 1.791 16 P CA 0.253 63.470 63.100 0.194 0.000 1.020 16 P CB 0.034 31.724 31.700 -0.017 0.000 1.977 17 S N 0.674 116.580 115.700 0.344 0.000 2.502 17 S HA 0.706 5.234 4.470 0.097 0.000 0.304 17 S C -0.013 174.843 174.600 0.428 0.000 1.097 17 S CA -0.488 57.934 58.200 0.370 0.000 1.045 17 S CB 1.792 65.123 63.200 0.218 0.000 1.019 17 S HN 0.372 nan 8.310 nan 0.000 0.481 18 A N 2.686 125.763 122.820 0.429 0.000 2.294 18 A HA 0.727 5.105 4.320 0.097 0.000 0.330 18 A C -0.092 177.602 177.584 0.183 0.000 1.133 18 A CA -0.757 51.360 52.037 0.134 0.000 0.836 18 A CB 0.250 19.143 19.000 -0.177 0.000 1.190 18 A HN 0.848 nan 8.150 nan 0.000 0.492 19 I N 2.141 122.713 120.570 0.002 0.000 2.505 19 I HA 0.073 4.301 4.170 0.097 0.000 0.287 19 I C -0.265 176.026 176.117 0.290 0.000 1.104 19 I CA 0.513 61.789 61.300 -0.040 0.000 1.387 19 I CB 0.172 37.847 38.000 -0.541 0.000 1.404 19 I HN 0.566 nan 8.210 nan 0.000 0.528 20 D N 7.410 127.996 120.400 0.309 0.000 2.629 20 D HA 0.199 4.897 4.640 0.097 0.000 0.250 20 D C -1.145 175.329 176.300 0.290 0.000 1.126 20 D CA -0.700 53.488 54.000 0.313 0.000 0.852 20 D CB 2.328 43.301 40.800 0.288 0.000 1.335 20 D HN 0.242 nan 8.370 nan 0.000 0.518 21 L N 4.015 125.381 121.223 0.238 0.000 2.325 21 L HA 0.259 4.657 4.340 0.097 0.000 0.284 21 L C 0.350 177.197 176.870 -0.038 0.000 1.089 21 L CA -0.166 54.756 54.840 0.137 0.000 0.836 21 L CB 0.378 42.463 42.059 0.044 0.000 1.184 21 L HN 0.309 nan 8.230 nan 0.000 0.444 22 K N 4.089 124.485 120.400 -0.007 0.000 2.453 22 K HA -0.070 4.307 4.320 0.097 0.000 0.280 22 K C 0.542 177.011 176.600 -0.219 0.000 1.045 22 K CA 0.669 56.903 56.287 -0.089 0.000 1.059 22 K CB 0.091 32.607 32.500 0.027 0.000 0.901 22 K HN 0.819 nan 8.250 nan 0.000 0.475 23 D N 2.913 123.099 120.400 -0.357 0.000 3.077 23 D HA -0.195 4.503 4.640 0.097 0.000 0.217 23 D C 0.536 176.340 176.300 -0.827 0.000 1.162 23 D CA 1.847 55.590 54.000 -0.429 0.000 0.943 23 D CB -1.126 39.566 40.800 -0.180 0.000 1.122 23 D HN 0.999 nan 8.370 nan 0.000 0.413 24 G N -0.725 107.406 108.800 -1.116 0.000 2.203 24 G HA2 -0.341 3.677 3.960 0.097 0.000 0.263 24 G HA3 -0.341 3.677 3.960 0.097 0.000 0.263 24 G C 0.256 175.118 174.900 -0.063 0.000 1.012 24 G CA 1.130 45.869 45.100 -0.602 0.000 0.749 24 G HN 1.086 nan 8.290 nan 0.000 0.512 25 S N -0.555 115.069 115.700 -0.127 0.000 2.549 25 S HA 0.493 5.021 4.470 0.097 0.000 0.279 25 S C 1.614 176.184 174.600 -0.050 0.000 1.321 25 S CA 0.582 58.745 58.200 -0.060 0.000 1.054 25 S CB 0.857 64.016 63.200 -0.068 0.000 0.899 25 S HN 0.476 nan 8.310 nan 0.000 0.497 26 S N 3.176 118.837 115.700 -0.064 0.000 2.603 26 S HA 0.073 4.601 4.470 0.097 0.000 0.220 26 S C 0.585 175.131 174.600 -0.089 0.000 0.967 26 S CA -0.146 58.008 58.200 -0.075 0.000 0.920 26 S CB -0.005 63.137 63.200 -0.097 0.000 0.773 26 S HN 0.713 nan 8.310 nan 0.000 0.529 27 S N 3.107 118.749 115.700 -0.097 0.000 2.552 27 S HA 0.046 4.574 4.470 0.097 0.000 0.289 27 S C -0.076 174.392 174.600 -0.220 0.000 1.304 27 S CA -0.342 57.773 58.200 -0.143 0.000 1.063 27 S CB 0.176 63.307 63.200 -0.115 0.000 0.848 27 S HN 0.297 nan 8.310 nan 0.000 0.499 28 D N 1.629 121.787 120.400 -0.403 0.000 2.487 28 D HA 0.332 5.030 4.640 0.097 0.000 0.243 28 D C 1.291 177.200 176.300 -0.652 0.000 1.154 28 D CA 1.457 54.947 54.000 -0.851 0.000 0.876 28 D CB 0.390 40.315 40.800 -1.460 0.000 1.161 28 D HN 0.861 nan 8.370 nan 0.000 0.478 29 G N 2.024 110.621 108.800 -0.339 0.000 2.157 29 G HA2 -0.270 3.748 3.960 0.097 0.000 0.239 29 G HA3 -0.270 3.748 3.960 0.097 0.000 0.239 29 G C 0.555 175.490 174.900 0.059 0.000 0.982 29 G CA 0.107 45.241 45.100 0.056 0.000 0.650 29 G HN 0.573 nan 8.290 nan 0.000 0.527 30 T N 4.185 118.758 114.554 0.031 0.000 2.867 30 T HA 0.426 4.833 4.350 0.097 0.000 0.297 30 T C -1.686 173.073 174.700 0.099 0.000 0.989 30 T CA 0.182 62.306 62.100 0.041 0.000 1.159 30 T CB 1.426 70.304 68.868 0.017 0.000 0.928 30 T HN 0.286 nan 8.240 nan 0.000 0.538 31 P HA 0.258 nan 4.420 nan 0.000 0.271 31 P C -0.481 176.901 177.300 0.137 0.000 1.216 31 P CA -0.269 62.899 63.100 0.113 0.000 0.776 31 P CB 0.607 32.367 31.700 0.101 0.000 0.881 32 I N 3.019 123.677 120.570 0.146 0.000 2.331 32 I HA 0.285 4.513 4.170 0.097 0.000 0.292 32 I C 0.604 176.802 176.117 0.134 0.000 0.998 32 I CA -0.650 60.740 61.300 0.149 0.000 1.267 32 I CB 1.413 39.467 38.000 0.091 0.000 1.386 32 I HN 0.177 nan 8.210 nan 0.000 0.476 33 V N 2.675 122.701 119.914 0.186 0.000 3.130 33 V HA 0.831 5.008 4.120 0.097 0.000 0.310 33 V C 0.158 176.417 176.094 0.275 0.000 1.158 33 V CA -0.838 61.599 62.300 0.228 0.000 1.029 33 V CB 1.402 33.408 31.823 0.305 0.000 1.057 33 V HN 0.726 nan 8.190 nan 0.000 0.436 34 G N 1.032 109.990 108.800 0.263 0.000 2.432 34 G HA2 0.476 4.493 3.960 0.097 0.000 0.257 34 G HA3 0.476 4.493 3.960 0.097 0.000 0.257 34 G C -1.086 174.036 174.900 0.369 0.000 1.238 34 G CA -0.224 45.051 45.100 0.290 0.000 0.838 34 G HN 0.899 nan 8.290 nan 0.000 0.547 35 W N 2.512 123.925 121.300 0.188 0.000 3.372 35 W HA 0.286 4.954 4.660 0.013 0.000 0.315 35 W C 0.007 176.676 176.519 0.250 0.000 1.223 35 W CA -0.715 56.742 57.345 0.187 0.000 1.202 35 W CB 1.641 31.215 29.460 0.189 0.000 1.367 35 W HN 0.855 nan 8.180 nan 0.000 0.531 36 Q N 2.653 122.619 119.800 0.277 0.000 2.492 36 Q HA 0.449 4.847 4.340 0.097 0.000 0.238 36 Q C -0.973 175.318 176.000 0.486 0.000 1.045 36 Q CA 0.372 56.328 55.803 0.255 0.000 0.934 36 Q CB 1.024 29.772 28.738 0.017 0.000 1.276 36 Q HN 0.277 nan 8.270 nan 0.000 0.521 37 F N -2.654 117.448 119.950 0.252 0.000 2.664 37 F HA 0.656 5.236 4.527 0.088 0.000 0.317 37 F C -1.322 174.560 175.800 0.137 0.000 1.108 37 F CA -1.159 56.982 58.000 0.235 0.000 0.957 37 F CB 1.666 40.864 39.000 0.329 0.000 1.365 37 F HN 0.394 nan 8.300 nan 0.000 0.475 38 T N 2.438 117.170 114.554 0.296 0.000 2.809 38 T HA 0.467 4.875 4.350 0.097 0.000 0.296 38 T C -2.817 172.006 174.700 0.206 0.000 1.015 38 T CA -1.315 60.874 62.100 0.148 0.000 0.954 38 T CB 1.287 70.217 68.868 0.103 0.000 0.950 38 T HN 0.302 nan 8.240 nan 0.000 0.450 39 P HA 0.177 nan 4.420 nan 0.000 0.269 39 P C 0.069 177.404 177.300 0.059 0.000 1.215 39 P CA 0.168 63.363 63.100 0.159 0.000 0.780 39 P CB 0.285 32.070 31.700 0.142 0.000 0.898 40 D N -1.594 118.815 120.400 0.015 0.000 2.870 40 D HA -0.119 4.579 4.640 0.097 0.000 0.228 40 D C 0.063 176.365 176.300 0.003 0.000 1.147 40 D CA 1.593 55.591 54.000 -0.004 0.000 0.757 40 D CB -1.763 39.035 40.800 -0.005 0.000 1.091 40 D HN 0.584 nan 8.370 nan 0.000 0.429 41 T N -3.403 111.150 114.554 -0.002 0.000 2.887 41 T HA 0.649 5.057 4.350 0.097 0.000 0.292 41 T C 0.153 174.823 174.700 -0.050 0.000 1.087 41 T CA -1.042 61.062 62.100 0.008 0.000 1.009 41 T CB 2.191 71.089 68.868 0.050 0.000 1.203 41 T HN -0.041 nan 8.240 nan 0.000 0.518 42 I N 2.570 123.102 120.570 -0.064 0.000 2.436 42 I HA 0.190 4.418 4.170 0.097 0.000 0.289 42 I C 0.021 176.001 176.117 -0.228 0.000 1.083 42 I CA -0.317 60.859 61.300 -0.207 0.000 1.372 42 I CB -0.496 37.287 38.000 -0.362 0.000 1.408 42 I HN 0.690 nan 8.210 nan 0.000 0.516 43 N N 6.453 125.049 118.700 -0.173 0.000 2.521 43 N HA 0.100 4.897 4.740 0.097 0.000 0.236 43 N C 0.564 176.053 175.510 -0.035 0.000 1.067 43 N CA -0.385 52.635 53.050 -0.049 0.000 0.939 43 N CB 0.407 38.895 38.487 0.001 0.000 1.201 43 N HN 0.497 nan 8.380 nan 0.000 0.511 44 W N 0.041 121.280 121.300 -0.101 0.000 2.350 44 W HA -0.118 4.596 4.660 0.091 0.000 0.289 44 W C 1.222 177.683 176.519 -0.096 0.000 1.215 44 W CA 0.850 58.104 57.345 -0.151 0.000 1.236 44 W CB -0.125 29.014 29.460 -0.536 0.000 1.130 44 W HN 0.666 nan 8.180 nan 0.000 0.541 45 H N -1.686 117.395 119.070 0.019 0.000 2.549 45 H HA 0.174 4.781 4.556 0.086 0.000 0.279 45 H C 0.855 176.115 175.328 -0.114 0.000 1.018 45 H CA 0.126 56.121 56.048 -0.088 0.000 1.175 45 H CB 0.282 29.941 29.762 -0.171 0.000 1.485 45 H HN 0.204 nan 8.280 nan 0.000 0.543 46 Q N 0.982 120.803 119.800 0.036 0.000 2.110 46 Q HA 0.266 4.664 4.340 0.097 0.000 0.232 46 Q C -0.735 175.245 176.000 -0.035 0.000 0.810 46 Q CA -0.079 55.771 55.803 0.078 0.000 1.083 46 Q CB 1.364 30.267 28.738 0.275 0.000 1.193 46 Q HN 0.327 nan 8.270 nan 0.000 0.471 47 L N 0.632 121.647 121.223 -0.347 0.000 2.322 47 L HA 0.534 4.932 4.340 0.097 0.000 0.281 47 L C -1.215 175.256 176.870 -0.665 0.000 1.014 47 L CA -0.659 53.964 54.840 -0.362 0.000 0.815 47 L CB 1.054 42.880 42.059 -0.388 0.000 1.247 47 L HN 0.113 nan 8.230 nan 0.000 0.421 48 W N 4.420 125.617 121.300 -0.172 0.000 2.619 48 W HA 0.464 5.182 4.660 0.096 0.000 0.327 48 W C -0.736 175.707 176.519 -0.126 0.000 1.027 48 W CA -0.540 56.714 57.345 -0.153 0.000 1.233 48 W CB 1.622 30.988 29.460 -0.158 0.000 1.370 48 W HN 0.149 nan 8.180 nan 0.000 0.453 49 L N 4.160 125.395 121.223 0.020 0.000 2.278 49 L HA 0.700 5.098 4.340 0.097 0.000 0.287 49 L C 0.190 177.159 176.870 0.164 0.000 1.072 49 L CA -0.244 54.595 54.840 -0.002 0.000 0.819 49 L CB 0.190 42.173 42.059 -0.126 0.000 1.176 49 L HN 0.496 nan 8.230 nan 0.000 0.435 50 A N 5.427 128.388 122.820 0.234 0.000 2.269 50 A HA 0.491 4.869 4.320 0.097 0.000 0.302 50 A C -0.160 177.632 177.584 0.347 0.000 1.266 50 A CA -0.506 51.681 52.037 0.249 0.000 0.894 50 A CB 0.003 19.027 19.000 0.040 0.000 1.147 50 A HN 0.691 nan 8.150 nan 0.000 0.537 51 E N 3.601 124.036 120.200 0.390 0.000 2.113 51 E HA 0.326 4.734 4.350 0.097 0.000 0.273 51 E C -2.688 174.154 176.600 0.403 0.000 0.924 51 E CA -1.789 54.808 56.400 0.328 0.000 0.764 51 E CB 1.645 31.373 29.700 0.046 0.000 1.104 51 E HN 0.385 nan 8.360 nan 0.000 0.406 52 P HA 0.115 nan 4.420 nan 0.000 0.271 52 P C -0.191 177.135 177.300 0.043 0.000 1.216 52 P CA -0.289 62.754 63.100 -0.095 0.000 0.776 52 P CB 0.619 32.268 31.700 -0.084 0.000 0.881 53 I N 4.645 125.135 120.570 -0.133 0.000 2.352 53 I HA 0.224 4.452 4.170 0.097 0.000 0.290 53 I C -2.036 174.023 176.117 -0.097 0.000 1.036 53 I CA -3.014 58.269 61.300 -0.027 0.000 1.336 53 I CB 0.224 38.148 38.000 -0.127 0.000 1.407 53 I HN 0.145 nan 8.210 nan 0.000 0.497 54 P HA 0.192 nan 4.420 nan 0.000 0.268 54 P C 0.092 177.329 177.300 -0.105 0.000 1.205 54 P CA 0.198 63.233 63.100 -0.108 0.000 0.771 54 P CB 0.374 31.986 31.700 -0.147 0.000 0.858 55 N N -0.929 117.716 118.700 -0.093 0.000 2.936 55 N HA -0.123 4.675 4.740 0.097 0.000 0.236 55 N C -0.685 174.771 175.510 -0.090 0.000 0.930 55 N CA 0.891 53.894 53.050 -0.078 0.000 0.966 55 N CB -1.906 36.541 38.487 -0.066 0.000 1.090 55 N HN 0.235 nan 8.380 nan 0.000 0.592 56 V N 0.384 120.217 119.914 -0.134 0.000 2.325 56 V HA 0.714 4.892 4.120 0.097 0.000 0.280 56 V C 0.642 176.633 176.094 -0.171 0.000 1.016 56 V CA -0.955 61.246 62.300 -0.166 0.000 0.818 56 V CB 1.441 33.078 31.823 -0.309 0.000 1.019 56 V HN 0.369 nan 8.190 nan 0.000 0.434 57 A N 3.428 126.189 122.820 -0.099 0.000 2.546 57 A HA 0.311 4.689 4.320 0.097 0.000 0.243 57 A C 0.952 178.479 177.584 -0.095 0.000 1.063 57 A CA 0.368 52.352 52.037 -0.088 0.000 0.757 57 A CB -0.280 18.695 19.000 -0.041 0.000 0.991 57 A HN 1.020 nan 8.150 nan 0.000 0.503 58 D N 0.532 120.858 120.400 -0.123 0.000 2.911 58 D HA -0.132 4.566 4.640 0.097 0.000 0.227 58 D C -0.145 176.140 176.300 -0.025 0.000 1.164 58 D CA 1.926 55.921 54.000 -0.008 0.000 0.782 58 D CB -1.610 39.246 40.800 0.094 0.000 1.094 58 D HN 0.609 nan 8.370 nan 0.000 0.425 59 T N 0.018 114.327 114.554 -0.409 0.000 2.863 59 T HA 0.699 5.107 4.350 0.097 0.000 0.285 59 T C -0.230 174.151 174.700 -0.533 0.000 1.009 59 T CA -0.428 61.529 62.100 -0.239 0.000 0.989 59 T CB 1.541 70.265 68.868 -0.241 0.000 1.004 59 T HN -0.027 nan 8.240 nan 0.000 0.455 60 F N 0.613 120.614 119.950 0.085 0.000 2.631 60 F HA 0.514 5.100 4.527 0.098 0.000 0.308 60 F C 0.673 176.593 175.800 0.199 0.000 1.097 60 F CA -1.177 56.900 58.000 0.128 0.000 0.952 60 F CB 1.818 40.897 39.000 0.133 0.000 1.307 60 F HN 0.546 nan 8.300 nan 0.000 0.450 61 T N 0.089 114.871 114.554 0.381 0.000 2.899 61 T HA 0.748 5.156 4.350 0.097 0.000 0.284 61 T C -0.759 174.226 174.700 0.476 0.000 1.004 61 T CA -0.714 61.643 62.100 0.429 0.000 1.043 61 T CB 1.224 70.266 68.868 0.291 0.000 1.013 61 T HN 0.507 nan 8.240 nan 0.000 0.518 62 L N 1.641 123.166 121.223 0.504 0.000 2.345 62 L HA 0.447 4.844 4.340 0.097 0.000 0.274 62 L C -0.346 176.770 176.870 0.410 0.000 0.999 62 L CA -0.916 54.130 54.840 0.342 0.000 0.849 62 L CB 1.543 43.612 42.059 0.016 0.000 1.220 62 L HN 0.853 nan 8.230 nan 0.000 0.422 63 C N 4.195 123.626 119.300 0.218 0.000 2.281 63 C HA 0.292 4.810 4.460 0.097 0.000 0.325 63 C C 0.455 175.356 174.990 -0.149 0.000 1.282 63 C CA -0.768 58.114 59.018 -0.226 0.000 1.640 63 C CB 0.599 28.056 27.740 -0.472 0.000 2.288 63 C HN 0.802 nan 8.230 nan 0.000 0.507 64 N N 4.033 122.532 118.700 -0.335 0.000 2.468 64 N HA -0.010 4.787 4.740 0.097 0.000 0.265 64 N C 0.854 176.130 175.510 -0.390 0.000 1.199 64 N CA -0.063 52.542 53.050 -0.742 0.000 0.928 64 N CB 0.756 38.749 38.487 -0.824 0.000 1.059 64 N HN 0.825 nan 8.380 nan 0.000 0.467 65 L N 5.276 126.267 121.223 -0.387 0.000 2.083 65 L HA -0.116 4.282 4.340 0.097 0.000 0.209 65 L C 1.798 178.827 176.870 0.265 0.000 1.083 65 L CA 1.592 56.286 54.840 -0.243 0.000 0.752 65 L CB -0.579 41.078 42.059 -0.671 0.000 0.899 65 L HN 0.645 nan 8.230 nan 0.000 0.433 66 F N -0.703 119.390 119.950 0.239 0.000 2.118 66 F HA -0.145 4.455 4.527 0.123 0.000 0.293 66 F C 2.693 178.550 175.800 0.096 0.000 1.102 66 F CA 1.498 59.701 58.000 0.339 0.000 1.247 66 F CB -0.477 38.718 39.000 0.325 0.000 1.017 66 F HN 0.203 nan 8.300 nan 0.000 0.475 67 S N -0.677 114.985 115.700 -0.064 0.000 2.478 67 S HA 0.218 4.746 4.470 0.097 0.000 0.222 67 S C 1.877 176.380 174.600 -0.161 0.000 1.008 67 S CA 0.526 58.613 58.200 -0.189 0.000 0.928 67 S CB -0.423 62.730 63.200 -0.078 0.000 0.781 67 S HN 0.907 nan 8.310 nan 0.000 0.518 68 G N 1.544 110.259 108.800 -0.142 0.000 2.168 68 G HA2 -0.287 3.731 3.960 0.097 0.000 0.263 68 G HA3 -0.287 3.731 3.960 0.097 0.000 0.263 68 G C 0.269 175.052 174.900 -0.195 0.000 0.977 68 G CA 0.782 45.796 45.100 -0.144 0.000 0.659 68 G HN 1.228 nan 8.290 nan 0.000 0.533 69 T N -2.260 112.198 114.554 -0.159 0.000 2.927 69 T HA 0.701 5.109 4.350 0.097 0.000 0.281 69 T C -0.204 174.435 174.700 -0.101 0.000 0.998 69 T CA -0.797 61.287 62.100 -0.026 0.000 1.019 69 T CB 1.973 70.892 68.868 0.086 0.000 1.061 69 T HN 0.286 nan 8.240 nan 0.000 0.518 70 Y N 0.371 120.841 120.300 0.283 0.000 2.409 70 Y HA 0.437 5.047 4.550 0.100 0.000 0.339 70 Y C 0.779 176.929 175.900 0.417 0.000 1.033 70 Y CA -1.330 56.980 58.100 0.349 0.000 1.094 70 Y CB 1.824 40.464 38.460 0.300 0.000 1.210 70 Y HN 0.699 nan 8.280 nan 0.000 0.456 71 M N 4.162 124.077 119.600 0.526 0.000 2.269 71 M HA 0.018 4.556 4.480 0.097 0.000 0.350 71 M C -1.071 175.613 176.300 0.640 0.000 1.429 71 M CA 1.007 56.505 55.300 0.330 0.000 1.063 71 M CB 0.054 32.489 32.600 -0.275 0.000 1.841 71 M HN 0.688 nan 8.290 nan 0.000 0.455 72 D N 6.035 126.771 120.400 0.562 0.000 2.788 72 D HA 0.227 4.925 4.640 0.097 0.000 0.247 72 D C -1.921 174.630 176.300 0.419 0.000 1.236 72 D CA -0.590 53.707 54.000 0.495 0.000 0.898 72 D CB 1.669 42.717 40.800 0.413 0.000 1.401 72 D HN 0.613 nan 8.370 nan 0.000 0.549 73 L N 5.623 127.027 121.223 0.302 0.000 2.315 73 L HA 0.265 4.663 4.340 0.097 0.000 0.283 73 L C -0.776 176.053 176.870 -0.068 0.000 1.089 73 L CA -0.393 54.545 54.840 0.163 0.000 0.833 73 L CB 0.349 42.421 42.059 0.021 0.000 1.170 73 L HN 0.340 nan 8.230 nan 0.000 0.442 74 Y N 6.718 126.958 120.300 -0.099 0.000 2.770 74 Y HA -0.012 4.597 4.550 0.099 0.000 0.342 74 Y C 1.173 176.869 175.900 -0.341 0.000 1.221 74 Y CA 0.576 58.562 58.100 -0.190 0.000 1.560 74 Y CB -0.258 38.180 38.460 -0.036 0.000 1.213 74 Y HN 0.883 nan 8.280 nan 0.000 0.525 75 N N 3.610 121.679 118.700 -1.052 0.000 2.713 75 N HA -0.218 4.580 4.740 0.097 0.000 0.251 75 N C 0.983 175.903 175.510 -0.984 0.000 1.117 75 N CA 1.439 53.907 53.050 -0.971 0.000 0.770 75 N CB -1.402 36.648 38.487 -0.727 0.000 1.137 75 N HN 1.207 nan 8.380 nan 0.000 0.566 76 G N -0.480 107.587 108.800 -1.223 0.000 2.233 76 G HA2 -0.357 3.661 3.960 0.097 0.000 0.270 76 G HA3 -0.357 3.661 3.960 0.097 0.000 0.270 76 G C 0.151 174.864 174.900 -0.310 0.000 1.011 76 G CA 1.055 45.765 45.100 -0.650 0.000 0.762 76 G HN 0.864 nan 8.290 nan 0.000 0.511 77 S N -0.087 115.453 115.700 -0.267 0.000 2.549 77 S HA 0.432 4.959 4.470 0.097 0.000 0.286 77 S C 1.771 176.299 174.600 -0.120 0.000 1.314 77 S CA 0.766 58.871 58.200 -0.159 0.000 1.062 77 S CB 0.664 63.794 63.200 -0.116 0.000 0.865 77 S HN 1.412 nan 8.310 nan 0.000 0.498 78 S N 2.831 118.466 115.700 -0.108 0.000 2.603 78 S HA 0.083 4.611 4.470 0.097 0.000 0.220 78 S C 0.468 175.007 174.600 -0.102 0.000 0.967 78 S CA -0.226 57.916 58.200 -0.096 0.000 0.920 78 S CB -0.294 62.852 63.200 -0.089 0.000 0.773 78 S HN 0.860 nan 8.310 nan 0.000 0.529 79 E N 1.710 121.844 120.200 -0.110 0.000 2.376 79 E HA 0.400 4.808 4.350 0.097 0.000 0.266 79 E C 0.111 176.576 176.600 -0.224 0.000 1.009 79 E CA -0.303 56.007 56.400 -0.149 0.000 0.902 79 E CB 0.541 30.169 29.700 -0.120 0.000 0.972 79 E HN 0.470 nan 8.360 nan 0.000 0.439 80 A N 3.459 126.042 122.820 -0.395 0.000 2.520 80 A HA 0.399 4.777 4.320 0.097 0.000 0.245 80 A C 1.167 178.306 177.584 -0.741 0.000 1.072 80 A CA 0.599 52.150 52.037 -0.811 0.000 0.761 80 A CB -0.263 17.893 19.000 -1.407 0.000 1.004 80 A HN 1.096 nan 8.150 nan 0.000 0.499 81 G N 1.994 110.483 108.800 -0.518 0.000 2.176 81 G HA2 -0.187 3.831 3.960 0.097 0.000 0.232 81 G HA3 -0.187 3.831 3.960 0.097 0.000 0.232 81 G C 0.415 175.329 174.900 0.024 0.000 0.986 81 G CA 0.274 45.297 45.100 -0.127 0.000 0.643 81 G HN 1.144 nan 8.290 nan 0.000 0.522 82 T N 1.872 116.436 114.554 0.016 0.000 2.888 82 T HA 0.513 4.921 4.350 0.097 0.000 0.301 82 T C 1.027 175.807 174.700 0.134 0.000 1.001 82 T CA 0.590 62.731 62.100 0.069 0.000 1.147 82 T CB 1.194 70.086 68.868 0.039 0.000 0.931 82 T HN 1.431 nan 8.240 nan 0.000 0.541 83 A N 3.533 126.439 122.820 0.143 0.000 2.540 83 A HA 0.385 4.763 4.320 0.097 0.000 0.239 83 A C 0.115 177.816 177.584 0.194 0.000 1.061 83 A CA -0.333 51.787 52.037 0.139 0.000 0.758 83 A CB 0.109 19.138 19.000 0.048 0.000 0.991 83 A HN 0.680 nan 8.150 nan 0.000 0.502 84 V N 5.159 125.179 119.914 0.177 0.000 2.384 84 V HA 0.387 4.565 4.120 0.097 0.000 0.287 84 V C -0.317 175.887 176.094 0.183 0.000 1.020 84 V CA -0.742 61.672 62.300 0.190 0.000 0.850 84 V CB 1.126 33.010 31.823 0.103 0.000 0.987 84 V HN 0.970 nan 8.190 nan 0.000 0.436 85 N N 2.446 121.305 118.700 0.266 0.000 2.455 85 N HA 0.527 5.325 4.740 0.097 0.000 0.278 85 N C -0.038 175.693 175.510 0.369 0.000 1.291 85 N CA -0.425 52.805 53.050 0.300 0.000 0.780 85 N CB 2.334 41.054 38.487 0.389 0.000 1.520 85 N HN 0.720 nan 8.380 nan 0.000 0.486 86 G N -0.312 108.686 108.800 0.330 0.000 2.403 86 G HA2 0.363 4.381 3.960 0.097 0.000 0.259 86 G HA3 0.363 4.381 3.960 0.097 0.000 0.259 86 G C -1.120 174.024 174.900 0.408 0.000 1.244 86 G CA -0.239 45.070 45.100 0.347 0.000 0.849 86 G HN 0.355 nan 8.290 nan 0.000 0.532 87 W N 2.513 123.959 121.300 0.244 0.000 3.372 87 W HA 0.293 5.012 4.660 0.097 0.000 0.315 87 W C -0.040 176.635 176.519 0.260 0.000 1.223 87 W CA -0.765 56.718 57.345 0.229 0.000 1.202 87 W CB 1.640 31.248 29.460 0.246 0.000 1.367 87 W HN 0.825 nan 8.180 nan 0.000 0.531 88 Q N 2.771 122.765 119.800 0.324 0.000 2.349 88 Q HA 0.469 4.866 4.340 0.097 0.000 0.287 88 Q C 0.058 176.322 176.000 0.440 0.000 1.044 88 Q CA 0.949 56.957 55.803 0.343 0.000 0.918 88 Q CB 1.132 29.977 28.738 0.179 0.000 1.242 88 Q HN 0.511 nan 8.270 nan 0.000 0.405 89 G N 1.101 110.126 108.800 0.374 0.000 2.500 89 G HA2 0.566 4.584 3.960 0.097 0.000 0.299 89 G HA3 0.566 4.584 3.960 0.097 0.000 0.299 89 G C -1.230 173.582 174.900 -0.147 0.000 1.242 89 G CA -0.166 44.943 45.100 0.015 0.000 0.859 89 G HN 0.999 nan 8.290 nan 0.000 0.481 90 T N -3.377 110.855 114.554 -0.537 0.000 2.864 90 T HA 0.661 5.069 4.350 0.097 0.000 0.299 90 T C 1.266 175.653 174.700 -0.521 0.000 1.166 90 T CA 0.676 62.584 62.100 -0.320 0.000 1.007 90 T CB 1.494 70.310 68.868 -0.087 0.000 1.219 90 T HN 1.694 nan 8.240 nan 0.000 0.506 91 A N 0.260 122.920 122.820 -0.267 0.000 1.972 91 A HA 0.196 4.574 4.320 0.097 0.000 0.219 91 A C 0.847 177.986 177.584 -0.742 0.000 1.169 91 A CA 1.044 52.787 52.037 -0.489 0.000 0.635 91 A CB -0.834 17.718 19.000 -0.748 0.000 0.810 91 A HN 0.729 nan 8.150 nan 0.000 0.446 92 F N -0.464 119.469 119.950 -0.028 0.000 2.850 92 F HA 0.272 4.858 4.527 0.099 0.000 0.329 92 F C 0.925 176.676 175.800 -0.081 0.000 1.182 92 F CA -0.697 57.278 58.000 -0.042 0.000 1.270 92 F CB -0.440 38.547 39.000 -0.022 0.000 0.979 92 F HN -0.075 nan 8.300 nan 0.000 0.506 93 T N 0.479 115.003 114.554 -0.050 0.000 2.906 93 T HA 0.028 4.436 4.350 0.097 0.000 0.320 93 T C 1.538 176.201 174.700 -0.062 0.000 1.088 93 T CA 0.968 63.021 62.100 -0.079 0.000 1.120 93 T CB 0.695 69.463 68.868 -0.167 0.000 1.000 93 T HN 0.514 nan 8.240 nan 0.000 0.550 94 T N 1.027 115.542 114.554 -0.065 0.000 3.086 94 T HA 0.147 4.555 4.350 0.097 0.000 0.250 94 T C 0.759 175.402 174.700 -0.096 0.000 1.074 94 T CA -0.417 61.642 62.100 -0.069 0.000 0.988 94 T CB -0.167 68.671 68.868 -0.050 0.000 0.988 94 T HN 0.508 nan 8.240 nan 0.000 0.530 95 N N 3.578 122.197 118.700 -0.135 0.000 2.416 95 N HA 0.134 4.932 4.740 0.097 0.000 0.271 95 N C -1.678 173.720 175.510 -0.187 0.000 1.245 95 N CA -2.182 50.740 53.050 -0.213 0.000 0.940 95 N CB 1.389 39.732 38.487 -0.240 0.000 1.175 95 N HN 0.075 nan 8.380 nan 0.000 0.483 96 P HA -0.123 nan 4.420 nan 0.000 0.222 96 P C 0.506 177.738 177.300 -0.113 0.000 1.147 96 P CA 1.353 64.418 63.100 -0.058 0.000 0.790 96 P CB -0.030 31.668 31.700 -0.003 0.000 0.780 97 H N -0.483 118.445 119.070 -0.237 0.000 2.457 97 H HA -0.052 4.562 4.556 0.096 0.000 0.297 97 H C 1.370 176.529 175.328 -0.282 0.000 1.092 97 H CA 0.631 56.515 56.048 -0.272 0.000 1.309 97 H CB -0.128 29.488 29.762 -0.243 0.000 1.382 97 H HN 0.309 nan 8.280 nan 0.000 0.535 98 Q N 0.383 120.117 119.800 -0.111 0.000 2.194 98 Q HA 0.256 4.654 4.340 0.097 0.000 0.214 98 Q C -0.555 175.367 176.000 -0.130 0.000 0.838 98 Q CA -0.166 55.650 55.803 0.021 0.000 0.972 98 Q CB 1.061 29.848 28.738 0.082 0.000 1.131 98 Q HN 0.329 nan 8.270 nan 0.000 0.498 99 L N 0.558 121.523 121.223 -0.430 0.000 2.307 99 L HA 0.485 4.882 4.340 0.097 0.000 0.284 99 L C -1.238 175.337 176.870 -0.492 0.000 1.023 99 L CA -0.617 54.051 54.840 -0.287 0.000 0.810 99 L CB 0.989 42.934 42.059 -0.190 0.000 1.231 99 L HN 0.082 nan 8.230 nan 0.000 0.423 100 W N 1.481 122.870 121.300 0.149 0.000 2.830 100 W HA 0.391 5.112 4.660 0.100 0.000 0.335 100 W C -0.406 176.267 176.519 0.257 0.000 1.043 100 W CA -0.523 56.929 57.345 0.179 0.000 1.239 100 W CB 2.127 31.668 29.460 0.134 0.000 1.378 100 W HN 0.239 nan 8.180 nan 0.000 0.456 101 T N 4.928 119.774 114.554 0.486 0.000 2.728 101 T HA 0.514 4.922 4.350 0.097 0.000 0.296 101 T C -0.228 174.834 174.700 0.603 0.000 0.940 101 T CA -0.204 62.192 62.100 0.493 0.000 1.013 101 T CB 0.148 69.310 68.868 0.491 0.000 0.912 101 T HN 0.167 nan 8.240 nan 0.000 0.484 102 I N 4.257 125.130 120.570 0.505 0.000 2.411 102 I HA 0.454 4.682 4.170 0.097 0.000 0.284 102 I C 0.067 176.395 176.117 0.352 0.000 1.012 102 I CA -0.688 60.809 61.300 0.328 0.000 1.119 102 I CB 1.145 39.017 38.000 -0.213 0.000 1.261 102 I HN 0.339 nan 8.210 nan 0.000 0.448 103 K N 4.674 125.393 120.400 0.532 0.000 2.482 103 K HA 0.490 4.868 4.320 0.097 0.000 0.257 103 K C -0.903 175.880 176.600 0.304 0.000 0.969 103 K CA -1.270 55.199 56.287 0.303 0.000 0.842 103 K CB 2.369 34.739 32.500 -0.217 0.000 1.359 103 K HN 0.233 nan 8.250 nan 0.000 0.441 104 K N 1.653 122.005 120.400 -0.081 0.000 2.524 104 K HA 0.006 4.384 4.320 0.097 0.000 0.279 104 K C 0.579 177.169 176.600 -0.017 0.000 0.993 104 K CA 0.366 56.469 56.287 -0.307 0.000 1.030 104 K CB 0.561 32.871 32.500 -0.316 0.000 0.891 104 K HN 0.831 nan 8.250 nan 0.000 0.488 105 S N 0.629 116.313 115.700 -0.027 0.000 2.633 105 S HA 0.011 4.538 4.470 0.097 0.000 0.257 105 S C 1.393 175.992 174.600 -0.002 0.000 1.265 105 S CA 0.157 58.381 58.200 0.040 0.000 0.980 105 S CB 0.634 63.815 63.200 -0.030 0.000 1.017 105 S HN 0.549 nan 8.310 nan 0.000 0.577 106 S N -0.206 115.494 115.700 -0.001 0.000 2.507 106 S HA -0.120 4.408 4.470 0.097 0.000 0.235 106 S C 1.024 175.607 174.600 -0.028 0.000 0.988 106 S CA 0.943 59.136 58.200 -0.011 0.000 0.944 106 S CB -0.964 62.229 63.200 -0.010 0.000 0.762 106 S HN 0.897 nan 8.310 nan 0.000 0.526 107 D N 0.524 120.900 120.400 -0.041 0.000 2.355 107 D HA 0.215 4.913 4.640 0.097 0.000 0.218 107 D C 1.540 177.826 176.300 -0.025 0.000 1.004 107 D CA 0.646 54.629 54.000 -0.028 0.000 0.880 107 D CB -0.895 39.892 40.800 -0.022 0.000 0.911 107 D HN 0.499 nan 8.370 nan 0.000 0.528 108 G N -0.363 108.406 108.800 -0.053 0.000 2.189 108 G HA2 -0.379 3.639 3.960 0.097 0.000 0.267 108 G HA3 -0.379 3.639 3.960 0.097 0.000 0.267 108 G C 1.117 175.970 174.900 -0.079 0.000 0.975 108 G CA 1.541 46.599 45.100 -0.069 0.000 0.644 108 G HN 0.700 nan 8.290 nan 0.000 0.537 109 T N -2.731 111.794 114.554 -0.047 0.000 3.182 109 T HA 0.471 4.879 4.350 0.097 0.000 0.244 109 T C 1.671 176.386 174.700 0.027 0.000 0.981 109 T CA 1.389 63.517 62.100 0.045 0.000 1.182 109 T CB -0.240 68.748 68.868 0.199 0.000 1.043 109 T HN 1.470 nan 8.240 nan 0.000 0.424 110 S N 0.441 116.115 115.700 -0.043 0.000 2.624 110 S HA 0.577 5.105 4.470 0.097 0.000 0.263 110 S C -0.956 173.547 174.600 -0.161 0.000 1.287 110 S CA -0.768 57.334 58.200 -0.163 0.000 0.990 110 S CB 0.043 62.896 63.200 -0.579 0.000 0.950 110 S HN 0.452 nan 8.310 nan 0.000 0.561 111 Y N -0.160 120.197 120.300 0.095 0.000 2.549 111 Y HA 0.535 5.143 4.550 0.097 0.000 0.339 111 Y C 0.522 176.574 175.900 0.254 0.000 1.053 111 Y CA -1.030 57.157 58.100 0.144 0.000 1.105 111 Y CB 1.782 40.235 38.460 -0.011 0.000 1.258 111 Y HN 0.566 nan 8.280 nan 0.000 0.478 112 K N 2.344 123.041 120.400 0.494 0.000 2.156 112 K HA 0.647 5.025 4.320 0.097 0.000 0.250 112 K C -1.341 175.575 176.600 0.526 0.000 0.955 112 K CA -0.719 55.829 56.287 0.436 0.000 0.855 112 K CB 1.934 34.477 32.500 0.072 0.000 1.101 112 K HN 0.507 nan 8.250 nan 0.000 0.434 113 I N 2.082 122.935 120.570 0.472 0.000 2.420 113 I HA 0.171 4.399 4.170 0.097 0.000 0.282 113 I C -0.480 175.853 176.117 0.359 0.000 1.019 113 I CA -0.555 60.955 61.300 0.349 0.000 1.130 113 I CB 1.611 39.636 38.000 0.042 0.000 1.262 113 I HN 0.459 nan 8.210 nan 0.000 0.454 114 Q N 6.398 126.377 119.800 0.299 0.000 2.307 114 Q HA 0.268 4.666 4.340 0.097 0.000 0.262 114 Q C -0.446 175.661 176.000 0.178 0.000 0.961 114 Q CA -0.668 55.071 55.803 -0.106 0.000 0.882 114 Q CB 1.645 30.130 28.738 -0.421 0.000 1.264 114 Q HN 0.621 nan 8.270 nan 0.000 0.446 115 N N 3.126 121.835 118.700 0.015 0.000 2.454 115 N HA -0.112 4.686 4.740 0.097 0.000 0.260 115 N C 0.278 175.659 175.510 -0.215 0.000 1.218 115 N CA 0.330 53.149 53.050 -0.385 0.000 0.904 115 N CB 0.512 38.676 38.487 -0.540 0.000 1.065 115 N HN 0.731 nan 8.380 nan 0.000 0.462 116 Y N 4.043 124.149 120.300 -0.323 0.000 2.224 116 Y HA -0.020 4.588 4.550 0.096 0.000 0.289 116 Y C 1.979 177.787 175.900 -0.153 0.000 1.146 116 Y CA 2.181 60.180 58.100 -0.168 0.000 1.182 116 Y CB -0.347 38.025 38.460 -0.148 0.000 0.983 116 Y HN 0.671 nan 8.280 nan 0.000 0.524 117 G N -1.236 107.433 108.800 -0.218 0.000 2.404 117 G HA2 -0.202 3.816 3.960 0.097 0.000 0.213 117 G HA3 -0.202 3.816 3.960 0.097 0.000 0.213 117 G C 1.783 176.554 174.900 -0.215 0.000 1.189 117 G CA 0.951 45.915 45.100 -0.227 0.000 0.796 117 G HN 0.480 nan 8.290 nan 0.000 0.532 118 S N -0.412 115.167 115.700 -0.203 0.000 2.470 118 S HA 0.076 4.604 4.470 0.097 0.000 0.225 118 S C 1.395 175.892 174.600 -0.171 0.000 1.006 118 S CA 1.249 59.348 58.200 -0.169 0.000 0.934 118 S CB 0.093 63.200 63.200 -0.154 0.000 0.778 118 S HN 0.227 nan 8.310 nan 0.000 0.517 119 K N 1.390 121.661 120.400 -0.215 0.000 3.349 119 K HA -0.132 4.246 4.320 0.097 0.000 0.310 119 K C 0.365 176.738 176.600 -0.378 0.000 1.267 119 K CA 1.442 57.575 56.287 -0.255 0.000 0.920 119 K CB -3.162 29.251 32.500 -0.146 0.000 1.240 119 K HN 0.872 nan 8.250 nan 0.000 0.453 120 T N -2.237 112.143 114.554 -0.289 0.000 2.881 120 T HA 0.696 5.103 4.350 0.097 0.000 0.278 120 T C 0.329 174.844 174.700 -0.308 0.000 0.982 120 T CA -0.722 61.261 62.100 -0.195 0.000 0.989 120 T CB 0.988 69.853 68.868 -0.006 0.000 1.058 120 T HN 0.038 nan 8.240 nan 0.000 0.529 121 F N -0.133 119.887 119.950 0.117 0.000 2.492 121 F HA 0.512 5.096 4.527 0.095 0.000 0.327 121 F C 0.172 176.105 175.800 0.222 0.000 1.079 121 F CA -1.313 56.763 58.000 0.126 0.000 0.967 121 F CB 1.704 40.714 39.000 0.017 0.000 1.169 121 F HN 0.336 nan 8.300 nan 0.000 0.472 122 V N 2.371 122.510 119.914 0.375 0.000 2.493 122 V HA 0.025 4.203 4.120 0.097 0.000 0.292 122 V C -0.253 176.119 176.094 0.463 0.000 1.016 122 V CA 0.411 62.853 62.300 0.236 0.000 1.097 122 V CB 0.242 31.954 31.823 -0.186 0.000 0.947 122 V HN 0.617 nan 8.190 nan 0.000 0.479 123 D N 4.678 125.315 120.400 0.396 0.000 2.696 123 D HA 0.208 4.906 4.640 0.097 0.000 0.251 123 D C -0.842 175.622 176.300 0.272 0.000 1.188 123 D CA -0.693 53.503 54.000 0.327 0.000 0.876 123 D CB 2.040 42.975 40.800 0.225 0.000 1.334 123 D HN 0.387 nan 8.370 nan 0.000 0.540 124 L N 5.527 126.897 121.223 0.246 0.000 2.433 124 L HA 0.192 4.590 4.340 0.097 0.000 0.284 124 L C -0.609 176.162 176.870 -0.164 0.000 1.120 124 L CA -0.193 54.707 54.840 0.099 0.000 0.879 124 L CB 0.417 42.487 42.059 0.019 0.000 1.232 124 L HN 0.177 nan 8.230 nan 0.000 0.454 125 V N 6.926 126.771 119.914 -0.114 0.000 2.493 125 V HA 0.020 4.198 4.120 0.097 0.000 0.292 125 V C 1.040 176.917 176.094 -0.362 0.000 1.016 125 V CA 0.093 62.245 62.300 -0.246 0.000 1.097 125 V CB -0.114 31.691 31.823 -0.030 0.000 0.947 125 V HN 1.007 nan 8.190 nan 0.000 0.479 126 N N 3.323 121.680 118.700 -0.571 0.000 2.753 126 N HA -0.207 4.591 4.740 0.097 0.000 0.251 126 N C 1.128 176.179 175.510 -0.765 0.000 1.097 126 N CA 1.436 54.161 53.050 -0.542 0.000 0.786 126 N CB -1.237 37.120 38.487 -0.217 0.000 1.137 126 N HN 1.512 nan 8.380 nan 0.000 0.566 127 G N 0.600 108.707 108.800 -1.155 0.000 2.283 127 G HA2 -0.336 3.682 3.960 0.097 0.000 0.280 127 G HA3 -0.336 3.682 3.960 0.097 0.000 0.280 127 G C -0.265 174.473 174.900 -0.270 0.000 1.029 127 G CA 0.622 45.353 45.100 -0.614 0.000 0.840 127 G HN 0.668 nan 8.290 nan 0.000 0.505 128 D N 0.326 120.590 120.400 -0.228 0.000 2.371 128 D HA 0.368 5.066 4.640 0.097 0.000 0.256 128 D C 1.685 177.934 176.300 -0.087 0.000 1.193 128 D CA 0.416 54.339 54.000 -0.128 0.000 0.881 128 D CB 0.683 41.423 40.800 -0.101 0.000 1.143 128 D HN 0.323 nan 8.370 nan 0.000 0.473 129 S N 1.522 117.177 115.700 -0.075 0.000 2.575 129 S HA 0.019 4.546 4.470 0.097 0.000 0.215 129 S C 0.831 175.380 174.600 -0.085 0.000 0.966 129 S CA -0.256 57.909 58.200 -0.058 0.000 0.911 129 S CB -0.348 62.820 63.200 -0.054 0.000 0.780 129 S HN 0.413 nan 8.310 nan 0.000 0.514 130 S N 1.649 117.286 115.700 -0.105 0.000 2.579 130 S HA 0.223 4.751 4.470 0.097 0.000 0.275 130 S C -0.547 173.898 174.600 -0.258 0.000 1.345 130 S CA -0.616 57.486 58.200 -0.163 0.000 1.031 130 S CB 0.143 63.263 63.200 -0.133 0.000 0.892 130 S HN 0.253 nan 8.310 nan 0.000 0.529 131 D N 1.456 121.568 120.400 -0.480 0.000 2.401 131 D HA 0.415 5.113 4.640 0.097 0.000 0.254 131 D C 1.330 177.184 176.300 -0.742 0.000 1.192 131 D CA 1.567 54.953 54.000 -1.024 0.000 0.885 131 D CB 0.430 40.181 40.800 -1.747 0.000 1.147 131 D HN 1.049 nan 8.370 nan 0.000 0.478 132 G N 1.569 110.194 108.800 -0.291 0.000 2.141 132 G HA2 -0.157 3.860 3.960 0.097 0.000 0.231 132 G HA3 -0.157 3.860 3.960 0.097 0.000 0.231 132 G C 0.505 175.468 174.900 0.105 0.000 0.984 132 G CA -0.004 45.193 45.100 0.161 0.000 0.660 132 G HN 0.831 nan 8.290 nan 0.000 0.525 133 A N 0.239 123.088 122.820 0.048 0.000 2.511 133 A HA 0.497 4.875 4.320 0.097 0.000 0.242 133 A C 0.870 178.513 177.584 0.098 0.000 1.069 133 A CA 0.992 53.057 52.037 0.047 0.000 0.763 133 A CB 0.246 19.253 19.000 0.011 0.000 1.001 133 A HN 0.804 nan 8.150 nan 0.000 0.498 134 K N 2.301 122.753 120.400 0.086 0.000 2.484 134 K HA 0.202 4.580 4.320 0.097 0.000 0.280 134 K C -0.773 175.901 176.600 0.125 0.000 1.013 134 K CA 0.417 56.770 56.287 0.111 0.000 1.029 134 K CB 0.015 32.583 32.500 0.112 0.000 0.902 134 K HN 0.593 nan 8.250 nan 0.000 0.481 135 I N 3.482 124.135 120.570 0.138 0.000 2.377 135 I HA 0.418 4.646 4.170 0.097 0.000 0.293 135 I C -0.206 176.008 176.117 0.162 0.000 0.987 135 I CA -0.574 60.814 61.300 0.146 0.000 1.185 135 I CB 1.864 39.915 38.000 0.085 0.000 1.341 135 I HN 0.721 nan 8.210 nan 0.000 0.455 136 A N 3.988 126.944 122.820 0.226 0.000 2.556 136 A HA 0.810 5.188 4.320 0.097 0.000 0.294 136 A C -0.299 177.478 177.584 0.321 0.000 1.091 136 A CA -0.643 51.559 52.037 0.276 0.000 0.704 136 A CB 1.368 20.589 19.000 0.368 0.000 1.300 136 A HN 0.759 nan 8.150 nan 0.000 0.406 137 G N 0.032 109.000 108.800 0.279 0.000 2.406 137 G HA2 0.465 4.483 3.960 0.097 0.000 0.251 137 G HA3 0.465 4.483 3.960 0.097 0.000 0.251 137 G C -0.630 174.463 174.900 0.322 0.000 1.271 137 G CA -0.029 45.240 45.100 0.281 0.000 0.859 137 G HN 0.610 nan 8.290 nan 0.000 0.540 138 W N 2.004 123.389 121.300 0.142 0.000 3.372 138 W HA 0.358 5.076 4.660 0.096 0.000 0.315 138 W C 0.404 177.018 176.519 0.157 0.000 1.223 138 W CA -0.620 56.805 57.345 0.133 0.000 1.202 138 W CB 1.659 31.205 29.460 0.143 0.000 1.367 138 W HN 0.845 nan 8.180 nan 0.000 0.531 139 T N 1.521 116.248 114.554 0.289 0.000 2.939 139 T HA 0.474 4.882 4.350 0.097 0.000 0.319 139 T C 0.254 175.203 174.700 0.415 0.000 1.082 139 T CA 0.941 63.215 62.100 0.290 0.000 1.133 139 T CB 1.283 70.245 68.868 0.157 0.000 1.019 139 T HN 0.862 nan 8.240 nan 0.000 0.548 140 G N 1.015 110.018 108.800 0.338 0.000 2.342 140 G HA2 0.575 4.593 3.960 0.097 0.000 0.297 140 G HA3 0.575 4.593 3.960 0.097 0.000 0.297 140 G C -0.699 174.241 174.900 0.068 0.000 1.313 140 G CA -0.359 44.823 45.100 0.136 0.000 0.830 140 G HN 1.278 nan 8.290 nan 0.000 0.506 141 T N -3.101 111.309 114.554 -0.241 0.000 2.916 141 T HA 0.473 4.881 4.350 0.097 0.000 0.292 141 T C 0.288 174.741 174.700 -0.412 0.000 1.064 141 T CA -0.543 61.468 62.100 -0.149 0.000 1.011 141 T CB 2.011 70.872 68.868 -0.012 0.000 1.152 141 T HN 0.560 nan 8.240 nan 0.000 0.510 142 W N 0.707 121.976 121.300 -0.053 0.000 2.425 142 W HA 0.017 4.735 4.660 0.097 0.000 0.277 142 W C 2.000 178.461 176.519 -0.096 0.000 1.231 142 W CA 1.139 58.452 57.345 -0.053 0.000 1.248 142 W CB 0.206 29.731 29.460 0.110 0.000 1.117 142 W HN 0.876 nan 8.180 nan 0.000 0.568 143 D N 0.213 120.691 120.400 0.130 0.000 2.389 143 D HA -0.056 4.642 4.640 0.097 0.000 0.206 143 D C 0.502 176.792 176.300 -0.017 0.000 1.055 143 D CA 0.144 54.182 54.000 0.064 0.000 0.856 143 D CB -0.733 40.108 40.800 0.068 0.000 0.957 143 D HN 0.316 nan 8.370 nan 0.000 0.509 144 E N 0.496 120.653 120.200 -0.072 0.000 2.392 144 E HA 0.299 4.707 4.350 0.097 0.000 0.259 144 E C 1.006 177.533 176.600 -0.122 0.000 1.108 144 E CA -0.281 56.061 56.400 -0.097 0.000 0.916 144 E CB 0.768 30.396 29.700 -0.121 0.000 0.989 144 E HN -0.001 nan 8.360 nan 0.000 0.432 145 G N 1.657 110.387 108.800 -0.117 0.000 2.813 145 G HA2 -0.193 3.825 3.960 0.097 0.000 0.209 145 G HA3 -0.193 3.825 3.960 0.097 0.000 0.209 145 G C 0.662 175.456 174.900 -0.176 0.000 1.150 145 G CA -0.226 44.798 45.100 -0.127 0.000 0.785 145 G HN 0.603 nan 8.290 nan 0.000 0.535 146 N N 1.791 120.362 118.700 -0.215 0.000 2.347 146 N HA 0.004 4.802 4.740 0.097 0.000 0.278 146 N C -0.971 174.357 175.510 -0.303 0.000 1.367 146 N CA -1.396 51.476 53.050 -0.297 0.000 0.898 146 N CB 1.386 39.686 38.487 -0.311 0.000 1.203 146 N HN 0.052 nan 8.380 nan 0.000 0.491 147 P HA -0.111 nan 4.420 nan 0.000 0.226 147 P C 0.493 177.637 177.300 -0.260 0.000 1.153 147 P CA 1.284 64.228 63.100 -0.259 0.000 0.777 147 P CB -0.028 31.566 31.700 -0.177 0.000 0.794 148 H N -0.061 118.817 119.070 -0.320 0.000 2.457 148 H HA -0.037 4.578 4.556 0.098 0.000 0.297 148 H C 1.292 176.407 175.328 -0.355 0.000 1.092 148 H CA 0.643 56.489 56.048 -0.336 0.000 1.309 148 H CB -0.092 29.491 29.762 -0.298 0.000 1.382 148 H HN 0.311 nan 8.280 nan 0.000 0.535 149 Q N 0.331 120.007 119.800 -0.208 0.000 2.179 149 Q HA 0.174 4.571 4.340 0.097 0.000 0.213 149 Q C -0.363 175.507 176.000 -0.218 0.000 0.833 149 Q CA -0.048 55.697 55.803 -0.095 0.000 0.990 149 Q CB 0.972 29.664 28.738 -0.077 0.000 1.132 149 Q HN 0.276 nan 8.270 nan 0.000 0.493 150 K N 0.308 120.380 120.400 -0.548 0.000 2.221 150 K HA 0.445 4.823 4.320 0.097 0.000 0.258 150 K C -1.449 174.675 176.600 -0.793 0.000 0.944 150 K CA -0.350 55.661 56.287 -0.460 0.000 0.823 150 K CB 1.298 33.574 32.500 -0.374 0.000 1.113 150 K HN -0.045 nan 8.250 nan 0.000 0.431 151 W N 2.118 123.359 121.300 -0.098 0.000 2.968 151 W HA 0.270 4.985 4.660 0.092 0.000 0.337 151 W C -1.051 175.492 176.519 0.040 0.000 1.060 151 W CA -0.681 56.632 57.345 -0.053 0.000 1.240 151 W CB 0.812 30.291 29.460 0.032 0.000 1.370 151 W HN 0.418 nan 8.180 nan 0.000 0.459 152 Y N 2.498 123.002 120.300 0.341 0.000 2.402 152 Y HA 0.265 4.872 4.550 0.095 0.000 0.333 152 Y C 0.139 176.211 175.900 0.287 0.000 1.076 152 Y CA -0.351 57.949 58.100 0.332 0.000 1.299 152 Y CB 0.223 38.799 38.460 0.194 0.000 1.197 152 Y HN 0.183 nan 8.280 nan 0.000 0.517 153 F N 3.782 123.925 119.950 0.321 0.000 2.406 153 F HA 0.249 4.837 4.527 0.102 0.000 0.358 153 F C 0.052 176.036 175.800 0.307 0.000 1.161 153 F CA -0.982 57.077 58.000 0.099 0.000 1.185 153 F CB 0.013 38.732 39.000 -0.469 0.000 1.421 153 F HN 0.413 nan 8.300 nan 0.000 0.576 154 N N 3.664 122.582 118.700 0.363 0.000 2.406 154 N HA 0.113 4.911 4.740 0.097 0.000 0.251 154 N C 0.137 175.822 175.510 0.291 0.000 1.069 154 N CA -0.358 52.869 53.050 0.295 0.000 0.947 154 N CB 0.971 39.562 38.487 0.174 0.000 1.111 154 N HN 0.487 nan 8.380 nan 0.000 0.497 155 R N 2.688 123.345 120.500 0.262 0.000 2.370 155 R HA 0.085 4.483 4.340 0.097 0.000 0.309 155 R C 0.749 177.060 176.300 0.018 0.000 1.059 155 R CA 0.088 56.195 56.100 0.013 0.000 0.981 155 R CB 0.424 30.787 30.300 0.105 0.000 0.972 155 R HN 0.404 nan 8.270 nan 0.000 0.437 156 M N 1.975 121.513 119.600 -0.103 0.000 2.333 156 M HA 0.079 4.617 4.480 0.097 0.000 0.257 156 M C 0.046 176.311 176.300 -0.057 0.000 1.078 156 M CA 0.359 55.650 55.300 -0.014 0.000 1.005 156 M CB 0.063 32.596 32.600 -0.112 0.000 1.444 156 M HN 0.554 nan 8.290 nan 0.000 0.496 157 S N 0.578 116.200 115.700 -0.128 0.000 2.648 157 S HA 0.810 5.338 4.470 0.097 0.000 0.305 157 S C -0.174 174.341 174.600 -0.141 0.000 1.094 157 S CA -0.792 57.322 58.200 -0.143 0.000 0.983 157 S CB 2.548 65.665 63.200 -0.137 0.000 1.101 157 S HN 0.107 nan 8.310 nan 0.000 0.514 158 V N -0.384 119.467 119.914 -0.105 0.000 2.715 158 V HA 0.864 5.042 4.120 0.097 0.000 0.310 158 V C 0.268 176.454 176.094 0.154 0.000 1.054 158 V CA -0.681 61.601 62.300 -0.031 0.000 0.928 158 V CB 1.050 32.768 31.823 -0.175 0.000 1.007 158 V HN 1.200 nan 8.190 nan 0.000 0.437 159 S N 2.101 117.893 115.700 0.154 0.000 2.600 159 S HA 0.208 4.736 4.470 0.097 0.000 0.265 159 S C 1.459 176.252 174.600 0.321 0.000 1.325 159 S CA 0.158 58.486 58.200 0.214 0.000 1.002 159 S CB 1.087 64.384 63.200 0.163 0.000 0.921 159 S HN 1.789 nan 8.310 nan 0.000 0.554 160 S N 1.412 117.347 115.700 0.390 0.000 2.383 160 S HA -0.131 4.397 4.470 0.097 0.000 0.229 160 S C 2.006 176.810 174.600 0.340 0.000 1.030 160 S CA 0.823 59.320 58.200 0.495 0.000 1.002 160 S CB -1.316 62.147 63.200 0.439 0.000 0.829 160 S HN 1.128 nan 8.310 nan 0.000 0.467 161 A N 2.034 124.993 122.820 0.232 0.000 1.902 161 A HA -0.108 4.270 4.320 0.097 0.000 0.217 161 A C 2.177 179.844 177.584 0.137 0.000 1.181 161 A CA 1.546 53.686 52.037 0.172 0.000 0.623 161 A CB -0.749 18.331 19.000 0.134 0.000 0.818 161 A HN 0.663 nan 8.150 nan 0.000 0.443 162 E N -0.223 120.049 120.200 0.120 0.000 2.077 162 E HA -0.123 4.285 4.350 0.097 0.000 0.193 162 E C 2.332 178.935 176.600 0.005 0.000 0.989 162 E CA 0.979 57.415 56.400 0.060 0.000 0.800 162 E CB -0.315 29.416 29.700 0.052 0.000 0.746 162 E HN 0.622 nan 8.360 nan 0.000 0.452 163 A N 1.256 124.083 122.820 0.012 0.000 1.877 163 A HA -0.284 4.094 4.320 0.097 0.000 0.216 163 A C 2.088 179.654 177.584 -0.030 0.000 1.186 163 A CA 1.540 53.512 52.037 -0.108 0.000 0.620 163 A CB -0.522 18.456 19.000 -0.038 0.000 0.822 163 A HN 0.184 nan 8.150 nan 0.000 0.443 164 Q N -0.832 119.059 119.800 0.152 0.000 2.061 164 Q HA -0.193 4.204 4.340 0.097 0.000 0.204 164 Q C 2.457 178.491 176.000 0.056 0.000 0.984 164 Q CA 1.630 57.540 55.803 0.178 0.000 0.846 164 Q CB -0.399 28.479 28.738 0.233 0.000 0.902 164 Q HN 0.701 nan 8.270 nan 0.000 0.421 165 A N 0.794 123.637 122.820 0.039 0.000 1.933 165 A HA -0.159 4.219 4.320 0.097 0.000 0.218 165 A C 2.253 179.811 177.584 -0.044 0.000 1.175 165 A CA 1.662 53.702 52.037 0.004 0.000 0.628 165 A CB -0.783 18.227 19.000 0.017 0.000 0.814 165 A HN 0.440 nan 8.150 nan 0.000 0.444 166 A N -0.051 122.725 122.820 -0.073 0.000 1.902 166 A HA -0.085 4.293 4.320 0.097 0.000 0.217 166 A C 2.115 179.610 177.584 -0.149 0.000 1.181 166 A CA 1.552 53.520 52.037 -0.116 0.000 0.623 166 A CB -0.607 18.297 19.000 -0.161 0.000 0.818 166 A HN 0.500 nan 8.150 nan 0.000 0.443 167 I N -0.189 120.281 120.570 -0.168 0.000 2.179 167 I HA -0.271 3.957 4.170 0.097 0.000 0.242 167 I C 2.950 178.929 176.117 -0.229 0.000 1.088 167 I CA 1.111 62.261 61.300 -0.249 0.000 1.357 167 I CB -0.337 37.497 38.000 -0.277 0.000 1.051 167 I HN 0.338 nan 8.210 nan 0.000 0.409 168 A N 1.532 124.258 122.820 -0.156 0.000 1.972 168 A HA -0.215 4.163 4.320 0.097 0.000 0.219 168 A C 2.290 179.809 177.584 -0.109 0.000 1.169 168 A CA 1.819 53.778 52.037 -0.129 0.000 0.635 168 A CB -0.690 18.278 19.000 -0.053 0.000 0.810 168 A HN 0.581 nan 8.150 nan 0.000 0.446 169 R N -0.275 120.167 120.500 -0.097 0.000 2.313 169 R HA 0.097 4.495 4.340 0.097 0.000 0.199 169 R C 0.414 176.654 176.300 -0.100 0.000 0.958 169 R CA 0.066 56.115 56.100 -0.084 0.000 1.047 169 R CB -0.436 29.824 30.300 -0.066 0.000 0.955 169 R HN 0.419 nan 8.270 nan 0.000 0.481 170 N N 2.279 120.907 118.700 -0.119 0.000 2.513 170 N HA 0.047 4.845 4.740 0.097 0.000 0.268 170 N C -1.668 173.766 175.510 -0.126 0.000 1.180 170 N CA -1.378 51.610 53.050 -0.104 0.000 0.948 170 N CB 1.382 39.824 38.487 -0.074 0.000 1.083 170 N HN 0.030 nan 8.380 nan 0.000 0.455 171 P HA 0.048 nan 4.420 nan 0.000 0.245 171 P C -0.629 176.399 177.300 -0.453 0.000 1.212 171 P CA 0.858 63.741 63.100 -0.362 0.000 0.774 171 P CB -0.046 31.370 31.700 -0.473 0.000 0.999 172 H N -0.145 118.978 119.070 0.088 0.000 2.505 172 H HA 0.285 4.899 4.556 0.096 0.000 0.260 172 H C -0.022 175.363 175.328 0.096 0.000 1.232 172 H CA -0.540 55.567 56.048 0.098 0.000 0.991 172 H CB 0.044 29.878 29.762 0.121 0.000 1.729 172 H HN -0.028 nan 8.280 nan 0.000 0.561 173 I N 1.272 121.899 120.570 0.096 0.000 2.362 173 I HA 0.087 4.315 4.170 0.097 0.000 0.289 173 I C 0.647 176.852 176.117 0.147 0.000 0.994 173 I CA -0.591 60.743 61.300 0.056 0.000 1.158 173 I CB 0.652 38.558 38.000 -0.157 0.000 1.315 173 I HN 0.507 nan 8.210 nan 0.000 0.451 174 H N 4.603 123.783 119.070 0.183 0.000 2.790 174 H HA 0.056 4.669 4.556 0.096 0.000 0.358 174 H C 1.247 176.688 175.328 0.189 0.000 1.103 174 H CA 0.921 57.091 56.048 0.202 0.000 1.426 174 H CB 1.556 31.489 29.762 0.286 0.000 1.424 174 H HN 0.832 nan 8.280 nan 0.000 0.599 175 G N 1.969 110.603 108.800 -0.276 0.000 2.485 175 G HA2 -0.293 3.725 3.960 0.097 0.000 0.221 175 G HA3 -0.293 3.725 3.960 0.097 0.000 0.221 175 G C 1.417 176.398 174.900 0.135 0.000 1.115 175 G CA 1.261 46.310 45.100 -0.086 0.000 0.751 175 G HN 0.718 nan 8.290 nan 0.000 0.567 176 T N -3.073 111.705 114.554 0.373 0.000 3.107 176 T HA 0.172 4.580 4.350 0.097 0.000 0.249 176 T C 0.840 175.745 174.700 0.342 0.000 1.096 176 T CA -0.678 61.636 62.100 0.356 0.000 1.012 176 T CB -0.336 68.755 68.868 0.372 0.000 0.977 176 T HN 0.233 nan 8.240 nan 0.000 0.527 177 Y N 3.516 123.974 120.300 0.263 0.000 2.895 177 Y HA 0.187 4.795 4.550 0.096 0.000 0.334 177 Y C 0.071 176.055 175.900 0.139 0.000 1.261 177 Y CA -0.154 58.072 58.100 0.211 0.000 1.560 177 Y CB 0.321 38.878 38.460 0.161 0.000 1.253 177 Y HN 0.051 nan 8.280 nan 0.000 0.582 178 R N 4.739 124.859 120.500 -0.634 0.000 2.561 178 R HA 0.513 4.911 4.340 0.097 0.000 0.297 178 R C -0.444 175.211 176.300 -1.075 0.000 0.969 178 R CA -0.594 55.112 56.100 -0.655 0.000 0.879 178 R CB 1.667 31.816 30.300 -0.252 0.000 1.178 178 R HN 0.925 nan 8.270 nan 0.000 0.445 179 G N 1.578 109.865 108.800 -0.855 0.000 2.416 179 G HA2 0.590 4.608 3.960 0.097 0.000 0.329 179 G HA3 0.590 4.608 3.960 0.097 0.000 0.329 179 G C -1.375 173.155 174.900 -0.618 0.000 1.173 179 G CA -0.313 44.550 45.100 -0.395 0.000 0.929 179 G HN 0.389 nan 8.290 nan 0.000 0.475 180 Y N 1.348 121.658 120.300 0.017 0.000 2.363 180 Y HA 0.409 5.017 4.550 0.096 0.000 0.325 180 Y C 0.376 176.152 175.900 -0.206 0.000 0.984 180 Y CA -0.669 57.406 58.100 -0.042 0.000 1.248 180 Y CB 1.684 40.151 38.460 0.011 0.000 1.116 180 Y HN 0.290 nan 8.280 nan 0.000 0.470 181 I N 4.568 125.055 120.570 -0.139 0.000 2.365 181 I HA 0.154 4.382 4.170 0.097 0.000 0.291 181 I C 0.499 176.596 176.117 -0.034 0.000 1.004 181 I CA 0.113 61.258 61.300 -0.258 0.000 1.311 181 I CB 1.328 39.266 38.000 -0.103 0.000 1.401 181 I HN 0.719 nan 8.210 nan 0.000 0.491 182 L N 4.132 125.370 121.223 0.025 0.000 2.575 182 L HA 0.309 4.707 4.340 0.097 0.000 0.228 182 L C 0.202 177.122 176.870 0.084 0.000 1.075 182 L CA 0.359 55.247 54.840 0.079 0.000 0.867 182 L CB 0.025 42.150 42.059 0.110 0.000 1.097 182 L HN 0.601 nan 8.230 nan 0.000 0.485 183 D N -1.597 118.881 120.400 0.129 0.000 2.781 183 D HA 0.375 5.073 4.640 0.097 0.000 0.295 183 D C 0.342 176.599 176.300 -0.072 0.000 1.143 183 D CA 0.050 54.017 54.000 -0.056 0.000 1.076 183 D CB 1.784 42.428 40.800 -0.260 0.000 1.444 183 D HN -0.111 nan 8.370 nan 0.000 0.567 184 G N -0.897 107.786 108.800 -0.195 0.000 2.739 184 G HA2 0.143 4.160 3.960 0.097 0.000 0.200 184 G HA3 0.143 4.160 3.960 0.097 0.000 0.200 184 G C 0.159 175.028 174.900 -0.052 0.000 1.069 184 G CA 0.246 45.322 45.100 -0.041 0.000 0.768 184 G HN 0.266 nan 8.290 nan 0.000 0.565 185 E N -0.445 119.607 120.200 -0.246 0.000 2.290 185 E HA 0.596 5.004 4.350 0.097 0.000 0.274 185 E C -2.071 174.421 176.600 -0.180 0.000 0.889 185 E CA -0.788 55.567 56.400 -0.075 0.000 0.760 185 E CB 1.545 31.268 29.700 0.037 0.000 1.206 185 E HN 0.155 nan 8.360 nan 0.000 0.419 186 Y N 2.967 123.367 120.300 0.166 0.000 2.361 186 Y HA 0.389 4.996 4.550 0.095 0.000 0.337 186 Y C -0.489 175.478 175.900 0.112 0.000 0.965 186 Y CA -1.235 56.991 58.100 0.210 0.000 1.091 186 Y CB 1.509 40.168 38.460 0.332 0.000 1.182 186 Y HN 0.469 nan 8.280 nan 0.000 0.450 187 L N 4.339 125.737 121.223 0.293 0.000 2.513 187 L HA 0.232 4.630 4.340 0.097 0.000 0.272 187 L C -0.616 176.349 176.870 0.158 0.000 1.187 187 L CA 0.210 55.121 54.840 0.118 0.000 0.895 187 L CB 0.231 42.334 42.059 0.074 0.000 1.147 187 L HN 0.463 nan 8.230 nan 0.000 0.483 188 V N 7.112 127.032 119.914 0.010 0.000 2.432 188 V HA 0.248 4.425 4.120 0.097 0.000 0.275 188 V C 0.410 176.532 176.094 0.047 0.000 1.043 188 V CA -0.587 61.701 62.300 -0.019 0.000 0.925 188 V CB 1.099 32.774 31.823 -0.248 0.000 0.985 188 V HN 0.572 nan 8.190 nan 0.000 0.466 189 L N 7.512 128.796 121.223 0.100 0.000 2.305 189 L HA 0.395 4.793 4.340 0.097 0.000 0.281 189 L C -2.097 174.792 176.870 0.033 0.000 1.085 189 L CA -1.738 53.158 54.840 0.094 0.000 0.813 189 L CB 1.041 43.199 42.059 0.164 0.000 1.157 189 L HN 0.418 nan 8.230 nan 0.000 0.436 190 P HA 0.072 nan 4.420 nan 0.000 0.267 190 P C 0.042 177.334 177.300 -0.014 0.000 1.200 190 P CA -0.169 62.919 63.100 -0.020 0.000 0.772 190 P CB 0.510 32.206 31.700 -0.006 0.000 0.855 191 N N 1.764 120.395 118.700 -0.115 0.000 2.132 191 N HA -0.216 4.582 4.740 0.097 0.000 0.191 191 N C 1.741 177.289 175.510 0.063 0.000 1.015 191 N CA 1.853 54.813 53.050 -0.149 0.000 0.864 191 N CB -0.920 37.234 38.487 -0.556 0.000 1.006 191 N HN 0.485 nan 8.380 nan 0.000 0.430 192 A N -0.091 122.751 122.820 0.038 0.000 1.917 192 A HA -0.172 4.206 4.320 0.097 0.000 0.219 192 A C 2.340 179.994 177.584 0.117 0.000 1.182 192 A CA 2.230 54.321 52.037 0.091 0.000 0.633 192 A CB -1.043 17.998 19.000 0.069 0.000 0.819 192 A HN 0.357 nan 8.150 nan 0.000 0.448 193 T N -1.472 113.132 114.554 0.084 0.000 2.851 193 T HA -0.016 4.392 4.350 0.097 0.000 0.262 193 T C 1.607 176.267 174.700 -0.066 0.000 1.043 193 T CA 1.146 63.254 62.100 0.013 0.000 1.140 193 T CB -0.363 68.493 68.868 -0.019 0.000 0.872 193 T HN 0.400 nan 8.240 nan 0.000 0.446 194 F N 2.135 122.002 119.950 -0.139 0.000 2.091 194 F HA -0.208 4.375 4.527 0.095 0.000 0.299 194 F C 2.579 178.344 175.800 -0.058 0.000 1.103 194 F CA 1.483 59.383 58.000 -0.166 0.000 1.228 194 F CB -0.645 38.288 39.000 -0.112 0.000 0.984 194 F HN 0.071 nan 8.300 nan 0.000 0.477 195 T N -0.630 114.133 114.554 0.347 0.000 2.720 195 T HA -0.286 4.122 4.350 0.097 0.000 0.268 195 T C 1.740 176.625 174.700 0.309 0.000 1.037 195 T CA 1.622 63.965 62.100 0.405 0.000 1.144 195 T CB -0.348 68.780 68.868 0.433 0.000 0.864 195 T HN 0.229 nan 8.240 nan 0.000 0.444 196 Q N 0.802 120.698 119.800 0.161 0.000 2.084 196 Q HA -0.016 4.382 4.340 0.097 0.000 0.202 196 Q C 2.065 178.085 176.000 0.033 0.000 0.978 196 Q CA 1.510 57.377 55.803 0.105 0.000 0.844 196 Q CB -0.592 28.194 28.738 0.080 0.000 0.898 196 Q HN 0.594 nan 8.270 nan 0.000 0.426 197 I N -0.959 119.541 120.570 -0.117 0.000 2.163 197 I HA -0.254 3.973 4.170 0.097 0.000 0.243 197 I C 1.955 178.053 176.117 -0.032 0.000 1.085 197 I CA 1.394 62.581 61.300 -0.188 0.000 1.347 197 I CB -0.489 37.227 38.000 -0.473 0.000 1.044 197 I HN 0.389 nan 8.210 nan 0.000 0.408 198 W N 2.429 123.645 121.300 -0.140 0.000 2.335 198 W HA -0.224 4.493 4.660 0.094 0.000 0.311 198 W C 2.466 179.031 176.519 0.078 0.000 1.213 198 W CA 1.500 58.861 57.345 0.026 0.000 1.274 198 W CB -0.080 29.512 29.460 0.220 0.000 1.148 198 W HN -0.155 nan 8.180 nan 0.000 0.498 199 K N -0.104 120.365 120.400 0.116 0.000 2.209 199 K HA -0.145 4.233 4.320 0.097 0.000 0.204 199 K C 1.125 177.633 176.600 -0.154 0.000 1.048 199 K CA 1.610 57.844 56.287 -0.089 0.000 0.940 199 K CB -0.555 32.018 32.500 0.122 0.000 0.729 199 K HN 0.267 nan 8.250 nan 0.000 0.451 200 D N -0.352 119.999 120.400 -0.081 0.000 2.349 200 D HA -0.017 4.681 4.640 0.097 0.000 0.214 200 D C 1.492 177.741 176.300 -0.086 0.000 1.063 200 D CA 0.346 54.309 54.000 -0.062 0.000 0.847 200 D CB 0.347 41.150 40.800 0.005 0.000 0.933 200 D HN 0.131 nan 8.370 nan 0.000 0.513 201 S N -0.643 114.974 115.700 -0.140 0.000 2.527 201 S HA 0.164 4.692 4.470 0.097 0.000 0.222 201 S C 1.853 176.375 174.600 -0.131 0.000 0.985 201 S CA 0.818 58.951 58.200 -0.111 0.000 0.921 201 S CB 0.204 63.344 63.200 -0.100 0.000 0.772 201 S HN 0.249 nan 8.310 nan 0.000 0.529 202 G N 1.106 109.795 108.800 -0.186 0.000 2.199 202 G HA2 -0.265 3.753 3.960 0.097 0.000 0.254 202 G HA3 -0.265 3.753 3.960 0.097 0.000 0.254 202 G C 0.655 175.438 174.900 -0.196 0.000 0.982 202 G CA 0.408 45.405 45.100 -0.172 0.000 0.632 202 G HN 0.503 nan 8.290 nan 0.000 0.529 203 L N 0.612 121.690 121.223 -0.242 0.000 2.109 203 L HA 0.021 4.419 4.340 0.097 0.000 0.207 203 L C 0.307 177.121 176.870 -0.092 0.000 1.086 203 L CA 1.628 56.401 54.840 -0.113 0.000 0.760 203 L CB -1.045 41.058 42.059 0.074 0.000 0.910 203 L HN 0.179 nan 8.230 nan 0.000 0.437 204 P HA -0.160 nan 4.420 nan 0.000 0.217 204 P C 1.321 178.600 177.300 -0.035 0.000 1.148 204 P CA 1.661 64.529 63.100 -0.386 0.000 0.828 204 P CB -0.131 31.161 31.700 -0.679 0.000 0.783 205 G N -1.659 107.097 108.800 -0.073 0.000 2.985 205 G HA2 0.009 4.027 3.960 0.097 0.000 0.209 205 G HA3 0.009 4.027 3.960 0.097 0.000 0.209 205 G C 0.276 175.189 174.900 0.022 0.000 1.165 205 G CA 0.037 45.129 45.100 -0.013 0.000 0.776 205 G HN 0.188 nan 8.290 nan 0.000 0.541 206 S N 0.227 115.969 115.700 0.072 0.000 2.545 206 S HA 0.326 4.854 4.470 0.097 0.000 0.275 206 S C 0.124 174.925 174.600 0.334 0.000 1.299 206 S CA -0.408 57.822 58.200 0.050 0.000 1.048 206 S CB 1.768 64.859 63.200 -0.181 0.000 0.938 206 S HN 0.371 nan 8.310 nan 0.000 0.496 207 K N 2.263 122.800 120.400 0.229 0.000 2.234 207 K HA 0.146 4.524 4.320 0.097 0.000 0.282 207 K C -0.717 176.197 176.600 0.523 0.000 1.039 207 K CA -0.620 55.867 56.287 0.333 0.000 0.928 207 K CB 0.614 33.220 32.500 0.177 0.000 1.039 207 K HN 0.688 nan 8.250 nan 0.000 0.470 208 W N 4.972 126.519 121.300 0.411 0.000 2.308 208 W HA 0.080 4.797 4.660 0.096 0.000 0.324 208 W C -0.549 176.128 176.519 0.262 0.000 1.387 208 W CA 0.101 57.690 57.345 0.406 0.000 1.250 208 W CB 0.526 30.093 29.460 0.178 0.000 1.257 208 W HN 0.523 nan 8.180 nan 0.000 0.554 209 R N 4.805 125.121 120.500 -0.306 0.000 2.564 209 R HA 0.071 4.469 4.340 0.097 0.000 0.284 209 R C -0.809 175.010 176.300 -0.801 0.000 1.031 209 R CA -1.123 54.791 56.100 -0.311 0.000 0.904 209 R CB 1.868 32.125 30.300 -0.071 0.000 1.199 209 R HN 0.528 nan 8.270 nan 0.000 0.443 210 E N 3.338 123.175 120.200 -0.605 0.000 2.729 210 E HA -0.232 4.176 4.350 0.097 0.000 0.246 210 E C -0.102 176.329 176.600 -0.280 0.000 0.984 210 E CA 1.014 57.151 56.400 -0.439 0.000 0.951 210 E CB 0.349 30.041 29.700 -0.013 0.000 0.914 210 E HN 0.629 nan 8.360 nan 0.000 0.509 211 Q N 1.474 121.110 119.800 -0.274 0.000 2.384 211 Q HA -0.334 4.064 4.340 0.097 0.000 0.179 211 Q C 1.387 177.298 176.000 -0.149 0.000 2.853 211 Q CA 2.070 57.783 55.803 -0.150 0.000 0.358 211 Q CB -1.244 27.454 28.738 -0.066 0.000 0.345 211 Q HN 0.746 nan 8.270 nan 0.000 0.478 212 I N -0.736 119.753 120.570 -0.134 0.000 2.617 212 I HA -0.064 4.164 4.170 0.097 0.000 0.256 212 I C 0.570 176.693 176.117 0.010 0.000 1.167 212 I CA 1.658 62.925 61.300 -0.055 0.000 1.469 212 I CB 0.345 38.327 38.000 -0.029 0.000 1.098 212 I HN 0.336 nan 8.210 nan 0.000 0.436 213 Y N 1.192 121.349 120.300 -0.237 0.000 2.542 213 Y HA 0.231 4.838 4.550 0.096 0.000 0.316 213 Y C -0.798 174.938 175.900 -0.274 0.000 1.107 213 Y CA -1.241 56.724 58.100 -0.224 0.000 1.233 213 Y CB -0.005 38.331 38.460 -0.206 0.000 1.111 213 Y HN 0.225 nan 8.280 nan 0.000 0.613 217 D N 0.337 120.610 120.400 -0.211 0.000 2.117 217 D HA -0.049 4.649 4.640 0.097 0.000 0.198 217 D C 1.543 177.586 176.300 -0.429 0.000 0.982 217 D CA 0.979 54.676 54.000 -0.504 0.000 0.828 217 D CB -0.155 39.951 40.800 -1.157 0.000 0.967 217 D HN 0.216 nan 8.370 nan 0.000 0.464 218 F N 1.903 121.668 119.950 -0.308 0.000 2.102 218 F HA -0.169 4.415 4.527 0.096 0.000 0.298 218 F C 2.689 178.522 175.800 0.056 0.000 1.105 218 F CA 1.224 59.217 58.000 -0.011 0.000 1.239 218 F CB -0.412 38.654 39.000 0.110 0.000 0.991 218 F HN -0.086 nan 8.300 nan 0.000 0.474 219 A N 0.233 123.174 122.820 0.201 0.000 1.898 219 A HA -0.131 4.246 4.320 0.097 0.000 0.216 219 A C 2.136 179.772 177.584 0.087 0.000 1.181 219 A CA 1.506 53.620 52.037 0.127 0.000 0.620 219 A CB -0.769 18.239 19.000 0.012 0.000 0.819 219 A HN 0.273 nan 8.150 nan 0.000 0.442 220 I N 0.105 120.715 120.570 0.067 0.000 2.252 220 I HA -0.186 4.042 4.170 0.097 0.000 0.245 220 I C 2.894 179.056 176.117 0.074 0.000 1.102 220 I CA 1.332 62.687 61.300 0.092 0.000 1.385 220 I CB -1.803 36.242 38.000 0.076 0.000 1.064 220 I HN 0.338 nan 8.210 nan 0.000 0.414 221 A N 0.610 123.461 122.820 0.052 0.000 1.902 221 A HA -0.259 4.119 4.320 0.097 0.000 0.217 221 A C 2.351 179.991 177.584 0.094 0.000 1.181 221 A CA 2.080 54.159 52.037 0.069 0.000 0.623 221 A CB -0.628 18.418 19.000 0.076 0.000 0.818 221 A HN 0.372 nan 8.150 nan 0.000 0.443 222 M N 0.002 119.690 119.600 0.147 0.000 2.086 222 M HA -0.107 4.431 4.480 0.097 0.000 0.261 222 M C 1.926 178.240 176.300 0.023 0.000 1.067 222 M CA 2.325 57.709 55.300 0.141 0.000 1.116 222 M CB -0.498 32.268 32.600 0.277 0.000 1.348 222 M HN 0.387 nan 8.290 nan 0.000 0.407 223 K N -0.410 120.010 120.400 0.034 0.000 2.057 223 K HA -0.097 4.281 4.320 0.097 0.000 0.207 223 K C 1.837 178.457 176.600 0.035 0.000 1.049 223 K CA 1.693 57.985 56.287 0.008 0.000 0.931 223 K CB -0.395 32.128 32.500 0.039 0.000 0.714 223 K HN 0.409 nan 8.250 nan 0.000 0.440 224 A N 0.775 123.628 122.820 0.056 0.000 1.902 224 A HA -0.111 4.267 4.320 0.097 0.000 0.217 224 A C 2.336 179.951 177.584 0.051 0.000 1.181 224 A CA 1.917 53.986 52.037 0.054 0.000 0.623 224 A CB -0.939 18.090 19.000 0.049 0.000 0.818 224 A HN 0.485 nan 8.150 nan 0.000 0.443 225 A N -0.590 122.254 122.820 0.039 0.000 1.902 225 A HA 0.002 4.380 4.320 0.097 0.000 0.217 225 A C 2.224 179.846 177.584 0.062 0.000 1.181 225 A CA 1.810 53.871 52.037 0.040 0.000 0.623 225 A CB -0.893 18.115 19.000 0.013 0.000 0.818 225 A HN 0.401 nan 8.150 nan 0.000 0.443 226 V N -0.063 119.847 119.914 -0.005 0.000 2.358 226 V HA -0.153 4.025 4.120 0.097 0.000 0.246 226 V C 2.826 179.035 176.094 0.193 0.000 1.047 226 V CA 1.831 64.144 62.300 0.021 0.000 1.035 226 V CB -1.511 30.225 31.823 -0.145 0.000 0.658 226 V HN 0.604 nan 8.190 nan 0.000 0.452 227 G N -0.228 108.646 108.800 0.124 0.000 2.446 227 G HA2 -0.341 3.677 3.960 0.097 0.000 0.217 227 G HA3 -0.341 3.677 3.960 0.097 0.000 0.217 227 G C 1.643 176.623 174.900 0.133 0.000 1.168 227 G CA 1.226 46.400 45.100 0.124 0.000 0.771 227 G HN 0.495 nan 8.290 nan 0.000 0.551 228 K N -0.669 119.805 120.400 0.124 0.000 2.026 228 K HA -0.176 4.202 4.320 0.097 0.000 0.208 228 K C 2.179 178.869 176.600 0.150 0.000 1.048 228 K CA 1.425 57.775 56.287 0.105 0.000 0.929 228 K CB -0.378 32.173 32.500 0.085 0.000 0.713 228 K HN 0.438 nan 8.250 nan 0.000 0.439 229 W N 1.124 122.444 121.300 0.033 0.000 2.335 229 W HA -0.141 4.573 4.660 0.090 0.000 0.311 229 W C 1.826 178.414 176.519 0.115 0.000 1.213 229 W CA 2.364 59.745 57.345 0.060 0.000 1.274 229 W CB -0.793 28.707 29.460 0.067 0.000 1.148 229 W HN 0.212 nan 8.180 nan 0.000 0.498 230 G N 0.353 109.366 108.800 0.355 0.000 2.491 230 G HA2 -0.318 3.700 3.960 0.097 0.000 0.218 230 G HA3 -0.318 3.700 3.960 0.097 0.000 0.218 230 G C 1.591 176.534 174.900 0.072 0.000 1.180 230 G CA 1.933 47.189 45.100 0.260 0.000 0.774 230 G HN 0.526 nan 8.290 nan 0.000 0.562 231 A N 0.663 123.493 122.820 0.016 0.000 1.930 231 A HA 0.016 4.394 4.320 0.097 0.000 0.217 231 A C 2.079 179.610 177.584 -0.087 0.000 1.175 231 A CA 2.002 54.021 52.037 -0.030 0.000 0.627 231 A CB -0.307 18.677 19.000 -0.026 0.000 0.815 231 A HN 0.273 nan 8.150 nan 0.000 0.443 232 D N -0.299 120.021 120.400 -0.134 0.000 2.219 232 D HA -0.029 4.669 4.640 0.097 0.000 0.205 232 D C 2.014 178.125 176.300 -0.315 0.000 0.970 232 D CA 1.397 55.285 54.000 -0.187 0.000 0.851 232 D CB -0.044 40.664 40.800 -0.154 0.000 0.943 232 D HN 0.384 nan 8.370 nan 0.000 0.488 233 S N -0.823 114.568 115.700 -0.515 0.000 2.456 233 S HA 0.056 4.584 4.470 0.097 0.000 0.224 233 S C 0.168 174.355 174.600 -0.689 0.000 1.035 233 S CA 0.117 57.839 58.200 -0.796 0.000 0.940 233 S CB 0.425 62.698 63.200 -1.544 0.000 0.799 233 S HN 0.242 nan 8.310 nan 0.000 0.508 234 W N 1.227 122.490 121.300 -0.062 0.000 2.702 234 W HA 0.517 5.235 4.660 0.096 0.000 0.331 234 W C 0.638 177.120 176.519 -0.063 0.000 1.049 234 W CA -0.902 56.456 57.345 0.022 0.000 1.230 234 W CB 1.171 30.772 29.460 0.235 0.000 1.408 234 W HN -0.225 nan 8.180 nan 0.000 0.492 235 K N 1.899 122.361 120.400 0.102 0.000 2.323 235 K HA 0.269 4.647 4.320 0.097 0.000 0.197 235 K C 0.997 177.640 176.600 0.072 0.000 1.043 235 K CA 0.026 56.309 56.287 -0.006 0.000 0.997 235 K CB 0.257 32.666 32.500 -0.152 0.000 0.807 235 K HN 0.454 nan 8.250 nan 0.000 0.497 236 A N 2.078 124.991 122.820 0.156 0.000 2.406 236 A HA 0.148 4.526 4.320 0.097 0.000 0.243 236 A C -0.127 177.632 177.584 0.292 0.000 1.082 236 A CA -0.159 51.979 52.037 0.169 0.000 0.786 236 A CB 0.191 19.243 19.000 0.086 0.000 1.029 236 A HN 0.145 nan 8.150 nan 0.000 0.495 237 N N -1.028 117.799 118.700 0.211 0.000 2.457 237 N HA 0.623 5.420 4.740 0.097 0.000 0.290 237 N C 0.520 176.162 175.510 0.219 0.000 1.232 237 N CA 0.425 53.559 53.050 0.139 0.000 0.852 237 N CB 1.644 40.175 38.487 0.072 0.000 1.313 237 N HN 1.375 nan 8.380 nan 0.000 0.522 238 G N -0.341 108.526 108.800 0.112 0.000 2.134 238 G HA2 -0.145 3.873 3.960 0.097 0.000 0.209 238 G HA3 -0.145 3.873 3.960 0.097 0.000 0.209 238 G C -0.484 174.547 174.900 0.220 0.000 0.993 238 G CA 0.414 45.606 45.100 0.153 0.000 0.669 238 G HN 0.618 nan 8.290 nan 0.000 0.519 239 F N -1.999 117.914 119.950 -0.061 0.000 2.713 239 F HA 0.919 5.503 4.527 0.096 0.000 0.311 239 F C -0.324 175.416 175.800 -0.100 0.000 1.141 239 F CA -1.473 56.461 58.000 -0.110 0.000 0.939 239 F CB 0.680 39.608 39.000 -0.122 0.000 1.325 239 F HN 0.834 nan 8.300 nan 0.000 0.453 240 A N 1.324 124.018 122.820 -0.210 0.000 2.387 240 A HA 0.883 5.261 4.320 0.097 0.000 0.298 240 A C -1.431 176.277 177.584 0.207 0.000 1.165 240 A CA -0.921 51.022 52.037 -0.157 0.000 0.814 240 A CB 1.221 20.141 19.000 -0.133 0.000 1.357 240 A HN 0.661 nan 8.150 nan 0.000 0.443 241 I N 0.523 121.267 120.570 0.289 0.000 2.359 241 I HA 0.267 4.495 4.170 0.097 0.000 0.294 241 I C -0.495 175.869 176.117 0.410 0.000 0.987 241 I CA -0.445 61.102 61.300 0.412 0.000 1.225 241 I CB 0.763 39.037 38.000 0.455 0.000 1.366 241 I HN 0.611 nan 8.210 nan 0.000 0.466 242 F N 6.459 126.573 119.950 0.274 0.000 2.502 242 F HA 0.286 4.870 4.527 0.095 0.000 0.371 242 F C 0.158 175.983 175.800 0.042 0.000 1.083 242 F CA 0.244 58.274 58.000 0.051 0.000 1.174 242 F CB 0.414 39.337 39.000 -0.128 0.000 1.096 242 F HN 0.532 nan 8.300 nan 0.000 0.545 243 C N 6.208 125.061 119.300 -0.745 0.000 2.924 243 C HA 0.700 5.218 4.460 0.097 0.000 0.400 243 C C -0.040 174.468 174.990 -0.803 0.000 1.032 243 C CA -0.252 58.484 59.018 -0.471 0.000 1.236 243 C CB -0.212 27.452 27.740 -0.127 0.000 1.660 243 C HN 1.096 nan 8.230 nan 0.000 0.510 244 G N 3.502 111.633 108.800 -1.116 0.000 2.461 244 G HA2 0.694 4.712 3.960 0.097 0.000 0.329 244 G HA3 0.694 4.712 3.960 0.097 0.000 0.329 244 G C -1.117 173.467 174.900 -0.527 0.000 1.170 244 G CA -0.370 44.059 45.100 -1.119 0.000 0.935 244 G HN 0.915 nan 8.290 nan 0.000 0.492 245 V N 1.196 120.821 119.914 -0.480 0.000 2.555 245 V HA 0.607 4.785 4.120 0.097 0.000 0.302 245 V C -0.004 175.912 176.094 -0.297 0.000 1.038 245 V CA -0.448 61.550 62.300 -0.503 0.000 0.887 245 V CB 1.685 32.853 31.823 -1.092 0.000 0.991 245 V HN 0.728 nan 8.190 nan 0.000 0.434 246 M N 4.791 124.187 119.600 -0.339 0.000 2.457 246 M HA 0.614 5.152 4.480 0.097 0.000 0.300 246 M C -1.437 174.398 176.300 -0.775 0.000 1.141 246 M CA -0.449 54.562 55.300 -0.482 0.000 0.901 246 M CB 2.441 34.719 32.600 -0.536 0.000 1.687 246 M HN 0.390 nan 8.290 nan 0.000 0.449 247 L N 1.623 122.482 121.223 -0.608 0.000 2.307 247 L HA 0.921 5.319 4.340 0.097 0.000 0.284 247 L C 0.215 176.668 176.870 -0.695 0.000 1.023 247 L CA -0.693 53.748 54.840 -0.664 0.000 0.810 247 L CB 1.584 43.191 42.059 -0.753 0.000 1.231 247 L HN 0.814 nan 8.230 nan 0.000 0.423 248 G N 1.348 110.056 108.800 -0.154 0.000 2.642 248 G HA2 0.624 4.642 3.960 0.097 0.000 0.293 248 G HA3 0.624 4.642 3.960 0.097 0.000 0.293 248 G C -1.940 173.257 174.900 0.494 0.000 1.341 248 G CA -0.530 44.733 45.100 0.271 0.000 0.916 248 G HN 0.355 nan 8.290 nan 0.000 0.474 249 V N 0.931 121.158 119.914 0.523 0.000 2.735 249 V HA 0.562 4.740 4.120 0.097 0.000 0.310 249 V C -0.459 175.854 176.094 0.366 0.000 1.061 249 V CA -1.046 61.505 62.300 0.418 0.000 0.913 249 V CB 1.807 33.713 31.823 0.139 0.000 1.005 249 V HN 1.047 nan 8.190 nan 0.000 0.428 250 N N 5.757 124.616 118.700 0.265 0.000 2.294 250 N HA 0.195 4.993 4.740 0.097 0.000 0.248 250 N C 0.618 176.144 175.510 0.027 0.000 1.300 250 N CA -0.340 52.688 53.050 -0.036 0.000 0.925 250 N CB 0.308 38.666 38.487 -0.216 0.000 1.188 250 N HN 0.509 nan 8.380 nan 0.000 0.512 251 K N -0.426 119.955 120.400 -0.032 0.000 2.097 251 K HA -0.015 4.362 4.320 0.097 0.000 0.206 251 K C 1.571 178.185 176.600 0.024 0.000 1.049 251 K CA 1.475 57.769 56.287 0.012 0.000 0.933 251 K CB -0.794 31.693 32.500 -0.022 0.000 0.717 251 K HN 0.731 nan 8.250 nan 0.000 0.442 252 A N 0.200 123.021 122.820 0.002 0.000 2.167 252 A HA 0.144 4.522 4.320 0.097 0.000 0.214 252 A C 1.397 179.000 177.584 0.032 0.000 1.151 252 A CA 1.147 53.190 52.037 0.010 0.000 0.735 252 A CB -0.420 18.576 19.000 -0.007 0.000 0.802 252 A HN 0.387 nan 8.150 nan 0.000 0.467 253 G N 0.382 109.214 108.800 0.053 0.000 2.179 253 G HA2 -0.315 3.703 3.960 0.097 0.000 0.257 253 G HA3 -0.315 3.703 3.960 0.097 0.000 0.257 253 G C 0.179 175.107 174.900 0.047 0.000 1.010 253 G CA 1.002 46.140 45.100 0.063 0.000 0.736 253 G HN 0.900 nan 8.290 nan 0.000 0.513 254 D N -1.159 119.271 120.400 0.050 0.000 2.469 254 D HA 0.586 5.284 4.640 0.097 0.000 0.215 254 D C 0.730 177.073 176.300 0.073 0.000 1.154 254 D CA 0.684 54.713 54.000 0.047 0.000 0.832 254 D CB 0.221 41.039 40.800 0.030 0.000 1.008 254 D HN 1.200 nan 8.370 nan 0.000 0.506 255 A N -0.201 122.690 122.820 0.118 0.000 2.520 255 A HA 0.807 5.185 4.320 0.097 0.000 0.298 255 A C -1.125 176.639 177.584 0.299 0.000 1.051 255 A CA -0.414 51.734 52.037 0.184 0.000 0.690 255 A CB 1.753 20.866 19.000 0.188 0.000 1.281 255 A HN 0.367 nan 8.150 nan 0.000 0.402 256 A N 0.863 123.830 122.820 0.245 0.000 2.386 256 A HA 0.925 5.303 4.320 0.097 0.000 0.308 256 A C -0.872 176.733 177.584 0.035 0.000 1.128 256 A CA -0.400 51.769 52.037 0.220 0.000 0.789 256 A CB 1.291 20.430 19.000 0.232 0.000 1.325 256 A HN 1.452 nan 8.150 nan 0.000 0.437 257 H N -1.026 117.873 119.070 -0.284 0.000 3.012 257 H HA 0.714 5.328 4.556 0.096 0.000 0.367 257 H C -0.772 174.514 175.328 -0.069 0.000 1.211 257 H CA 0.247 56.065 56.048 -0.383 0.000 1.139 257 H CB 1.881 30.896 29.762 -1.245 0.000 1.838 257 H HN 0.993 nan 8.280 nan 0.000 0.550 258 A N 3.115 125.680 122.820 -0.424 0.000 2.350 258 A HA 0.725 5.103 4.320 0.097 0.000 0.324 258 A C -1.675 175.691 177.584 -0.363 0.000 1.118 258 A CA -0.372 51.444 52.037 -0.368 0.000 0.783 258 A CB 0.663 19.540 19.000 -0.204 0.000 1.236 258 A HN 0.681 nan 8.150 nan 0.000 0.457 259 Y N -0.580 119.571 120.300 -0.247 0.000 2.871 259 Y HA 0.667 5.274 4.550 0.096 0.000 0.331 259 Y C -0.728 175.228 175.900 0.093 0.000 1.378 259 Y CA -1.523 56.516 58.100 -0.100 0.000 1.079 259 Y CB 0.403 38.817 38.460 -0.077 0.000 1.441 259 Y HN 0.595 nan 8.280 nan 0.000 0.446 260 N N -0.198 118.754 118.700 0.420 0.000 2.531 260 N HA 0.777 5.575 4.740 0.097 0.000 0.290 260 N C -1.817 174.066 175.510 0.622 0.000 1.257 260 N CA -0.816 52.469 53.050 0.392 0.000 0.863 260 N CB 2.223 40.967 38.487 0.429 0.000 1.320 260 N HN 0.644 nan 8.380 nan 0.000 0.538 261 F N -2.711 117.392 119.950 0.256 0.000 2.631 261 F HA 0.759 5.345 4.527 0.098 0.000 0.308 261 F C -0.395 175.462 175.800 0.095 0.000 1.097 261 F CA -0.731 57.384 58.000 0.192 0.000 0.952 261 F CB 1.599 40.713 39.000 0.191 0.000 1.307 261 F HN 0.360 nan 8.300 nan 0.000 0.450 262 T N 1.544 116.104 114.554 0.010 0.000 2.676 262 T HA 0.767 5.175 4.350 0.097 0.000 0.269 262 T C -1.574 173.078 174.700 -0.081 0.000 0.952 262 T CA -0.718 61.306 62.100 -0.127 0.000 1.040 262 T CB 1.379 69.810 68.868 -0.729 0.000 1.352 262 T HN 0.714 nan 8.240 nan 0.000 0.554 263 L N 1.825 122.912 121.223 -0.228 0.000 2.354 263 L HA 0.527 4.925 4.340 0.097 0.000 0.269 263 L C 0.632 177.396 176.870 -0.176 0.000 1.005 263 L CA -1.095 53.584 54.840 -0.268 0.000 0.819 263 L CB 2.298 44.075 42.059 -0.469 0.000 1.311 263 L HN 0.908 nan 8.230 nan 0.000 0.423 264 T N -2.118 112.355 114.554 -0.134 0.000 2.795 264 T HA 0.089 4.497 4.350 0.097 0.000 0.314 264 T C 0.980 175.667 174.700 -0.023 0.000 1.069 264 T CA -0.403 61.640 62.100 -0.094 0.000 1.071 264 T CB 0.698 69.514 68.868 -0.087 0.000 0.988 264 T HN 0.582 nan 8.240 nan 0.000 0.543 265 K N 0.806 121.177 120.400 -0.048 0.000 2.113 265 K HA -0.150 4.228 4.320 0.097 0.000 0.208 265 K C 1.744 178.270 176.600 -0.122 0.000 1.047 265 K CA 1.862 58.123 56.287 -0.045 0.000 0.928 265 K CB -0.290 32.166 32.500 -0.074 0.000 0.716 265 K HN 0.849 nan 8.250 nan 0.000 0.446 266 D N -0.760 119.569 120.400 -0.118 0.000 2.349 266 D HA -0.114 4.584 4.640 0.097 0.000 0.224 266 D C -0.123 176.096 176.300 -0.134 0.000 1.029 266 D CA 0.426 54.319 54.000 -0.179 0.000 0.879 266 D CB -0.552 40.185 40.800 -0.105 0.000 0.906 266 D HN 0.448 nan 8.370 nan 0.000 0.528 267 H N -2.077 116.931 119.070 -0.104 0.000 3.395 267 H HA -0.212 4.401 4.556 0.095 0.000 0.222 267 H C 1.206 176.457 175.328 -0.127 0.000 1.099 267 H CA 0.290 56.259 56.048 -0.131 0.000 1.182 267 H CB -1.284 28.415 29.762 -0.104 0.000 1.188 267 H HN 0.375 nan 8.280 nan 0.000 0.317 268 A N 0.111 122.930 122.820 -0.002 0.000 2.081 268 A HA 0.060 4.438 4.320 0.097 0.000 0.214 268 A C 0.812 178.352 177.584 -0.073 0.000 1.158 268 A CA 0.899 52.915 52.037 -0.035 0.000 0.724 268 A CB 0.571 19.549 19.000 -0.036 0.000 0.826 268 A HN 0.358 nan 8.150 nan 0.000 0.463 269 D N -1.014 119.329 120.400 -0.095 0.000 2.581 269 D HA 0.482 5.180 4.640 0.097 0.000 0.232 269 D C -0.718 175.482 176.300 -0.166 0.000 1.143 269 D CA -0.335 53.589 54.000 -0.127 0.000 0.881 269 D CB 2.019 42.753 40.800 -0.111 0.000 1.500 269 D HN 0.328 nan 8.370 nan 0.000 0.458 270 I N -1.958 118.489 120.570 -0.206 0.000 2.664 270 I HA 0.667 4.895 4.170 0.097 0.000 0.308 270 I C -0.706 175.211 176.117 -0.334 0.000 0.984 270 I CA -0.656 60.512 61.300 -0.220 0.000 1.213 270 I CB 1.530 39.399 38.000 -0.219 0.000 1.379 270 I HN -0.069 nan 8.210 nan 0.000 0.501 271 V N 3.979 123.727 119.914 -0.277 0.000 2.686 271 V HA 0.401 4.579 4.120 0.097 0.000 0.306 271 V C -0.525 175.473 176.094 -0.160 0.000 1.065 271 V CA -0.386 61.753 62.300 -0.268 0.000 0.894 271 V CB 1.585 33.362 31.823 -0.076 0.000 1.004 271 V HN 0.532 nan 8.190 nan 0.000 0.424 272 F N 4.192 124.265 119.950 0.204 0.000 2.418 272 F HA 0.559 5.144 4.527 0.097 0.000 0.341 272 F C -0.192 175.753 175.800 0.242 0.000 1.120 272 F CA -0.494 57.658 58.000 0.254 0.000 1.232 272 F CB 0.578 39.647 39.000 0.114 0.000 1.175 272 F HN 0.429 nan 8.300 nan 0.000 0.569 273 F N 1.910 122.022 119.950 0.271 0.000 2.539 273 F HA 0.420 5.005 4.527 0.097 0.000 0.318 273 F C -0.644 175.173 175.800 0.028 0.000 1.135 273 F CA -0.997 56.993 58.000 -0.017 0.000 0.915 273 F CB 1.369 40.344 39.000 -0.042 0.000 1.176 273 F HN 0.426 nan 8.300 nan 0.000 0.440 274 E N 8.373 128.129 120.200 -0.739 0.000 2.014 274 E HA 0.364 4.771 4.350 0.097 0.000 0.275 274 E C -2.162 173.962 176.600 -0.793 0.000 0.997 274 E CA -2.894 53.191 56.400 -0.526 0.000 0.804 274 E CB 1.014 30.486 29.700 -0.380 0.000 1.090 274 E HN 0.307 nan 8.360 nan 0.000 0.401 275 P HA -0.127 nan 4.420 nan 0.000 0.230 275 P C 0.512 178.014 177.300 0.336 0.000 1.158 275 P CA 0.857 64.017 63.100 0.101 0.000 0.769 275 P CB 0.434 32.422 31.700 0.481 0.000 0.807 276 Q N 0.192 119.941 119.800 -0.085 0.000 2.311 276 Q HA -0.062 4.336 4.340 0.097 0.000 0.203 276 Q C 0.986 177.038 176.000 0.087 0.000 0.954 276 Q CA 1.278 56.938 55.803 -0.238 0.000 0.885 276 Q CB -0.148 28.283 28.738 -0.513 0.000 0.963 276 Q HN 0.427 nan 8.270 nan 0.000 0.471 277 N N -2.941 115.696 118.700 -0.104 0.000 2.036 277 N HA 0.103 4.900 4.740 0.097 0.000 0.228 277 N C 0.710 175.825 175.510 -0.658 0.000 1.368 277 N CA 0.573 53.553 53.050 -0.118 0.000 0.846 277 N CB 0.712 39.124 38.487 -0.125 0.000 1.145 277 N HN 0.084 nan 8.380 nan 0.000 0.502 278 G N -0.774 107.129 108.800 -1.495 0.000 2.159 278 G HA2 -0.154 3.864 3.960 0.097 0.000 0.256 278 G HA3 -0.154 3.864 3.960 0.097 0.000 0.256 278 G C 0.401 174.630 174.900 -1.118 0.000 0.977 278 G CA 0.076 44.016 45.100 -1.932 0.000 0.652 278 G HN 0.786 nan 8.290 nan 0.000 0.531 279 G N -0.572 107.704 108.800 -0.874 0.000 2.432 279 G HA2 0.525 4.543 3.960 0.097 0.000 0.257 279 G HA3 0.525 4.543 3.960 0.097 0.000 0.257 279 G C -0.411 174.162 174.900 -0.545 0.000 1.238 279 G CA -0.465 44.341 45.100 -0.489 0.000 0.838 279 G HN 0.313 nan 8.290 nan 0.000 0.547 280 Y N 0.280 120.544 120.300 -0.061 0.000 2.342 280 Y HA 0.595 5.203 4.550 0.096 0.000 0.334 280 Y C 0.091 175.999 175.900 0.013 0.000 1.067 280 Y CA -0.643 57.479 58.100 0.037 0.000 1.128 280 Y CB 2.063 40.558 38.460 0.058 0.000 1.200 280 Y HN 0.250 nan 8.280 nan 0.000 0.464 281 L N 2.472 123.815 121.223 0.201 0.000 2.455 281 L HA 0.439 4.837 4.340 0.097 0.000 0.264 281 L C 0.407 177.399 176.870 0.203 0.000 0.968 281 L CA -0.561 54.366 54.840 0.145 0.000 0.827 281 L CB 1.828 43.934 42.059 0.078 0.000 1.317 281 L HN 0.545 nan 8.230 nan 0.000 0.407 282 N N 0.305 119.088 118.700 0.138 0.000 2.416 282 N HA -0.024 4.774 4.740 0.097 0.000 0.177 282 N C -0.351 175.315 175.510 0.260 0.000 1.036 282 N CA 0.634 53.779 53.050 0.158 0.000 0.901 282 N CB 0.258 38.805 38.487 0.100 0.000 0.976 282 N HN 0.600 nan 8.380 nan 0.000 0.444 283 D N -0.013 120.434 120.400 0.078 0.000 2.575 283 D HA 0.202 4.900 4.640 0.097 0.000 0.250 283 D C -0.096 176.047 176.300 -0.261 0.000 1.279 283 D CA -0.416 53.419 54.000 -0.276 0.000 0.925 283 D CB 1.125 41.747 40.800 -0.297 0.000 1.261 283 D HN -0.087 nan 8.370 nan 0.000 0.567 284 I N 2.383 122.691 120.570 -0.436 0.000 3.793 284 I HA 0.196 4.423 4.170 0.097 0.000 0.315 284 I C 1.295 177.197 176.117 -0.357 0.000 1.275 284 I CA 0.762 61.827 61.300 -0.393 0.000 1.214 284 I CB 0.008 37.650 38.000 -0.597 0.000 1.018 284 I HN 0.725 nan 8.210 nan 0.000 0.439 285 G N 0.236 108.763 108.800 -0.454 0.000 2.157 285 G HA2 -0.304 3.714 3.960 0.097 0.000 0.248 285 G HA3 -0.304 3.714 3.960 0.097 0.000 0.248 285 G C -0.218 174.172 174.900 -0.849 0.000 0.979 285 G CA 0.048 44.810 45.100 -0.563 0.000 0.650 285 G HN 0.407 nan 8.290 nan 0.000 0.529 286 Y N 0.143 120.254 120.300 -0.316 0.000 2.524 286 Y HA 0.567 5.174 4.550 0.096 0.000 0.347 286 Y C -0.490 175.353 175.900 -0.094 0.000 1.005 286 Y CA -1.285 56.728 58.100 -0.145 0.000 1.025 286 Y CB 1.701 40.117 38.460 -0.074 0.000 1.275 286 Y HN -0.010 nan 8.280 nan 0.000 0.460 287 D N 1.066 121.605 120.400 0.231 0.000 2.232 287 D HA 0.135 4.833 4.640 0.097 0.000 0.242 287 D C -0.380 176.131 176.300 0.352 0.000 1.093 287 D CA -0.270 53.896 54.000 0.277 0.000 0.845 287 D CB 1.991 42.986 40.800 0.325 0.000 1.124 287 D HN 0.377 nan 8.370 nan 0.000 0.467 288 S N 2.071 117.956 115.700 0.307 0.000 2.516 288 S HA 0.006 4.534 4.470 0.097 0.000 0.282 288 S C 0.691 175.543 174.600 0.419 0.000 1.286 288 S CA -0.321 58.047 58.200 0.280 0.000 1.066 288 S CB 0.032 63.377 63.200 0.242 0.000 0.884 288 S HN 0.466 nan 8.310 nan 0.000 0.491 289 Y N 3.760 124.219 120.300 0.265 0.000 2.458 289 Y HA 0.568 5.177 4.550 0.097 0.000 0.254 289 Y C 0.227 176.195 175.900 0.114 0.000 1.120 289 Y CA -0.728 57.501 58.100 0.215 0.000 1.282 289 Y CB 0.395 38.863 38.460 0.014 0.000 1.109 289 Y HN 0.514 nan 8.280 nan 0.000 0.526 290 M N 1.421 120.905 119.600 -0.194 0.000 2.465 290 M HA 0.728 5.266 4.480 0.097 0.000 0.284 290 M C -2.151 174.135 176.300 -0.024 0.000 1.212 290 M CA -0.695 54.527 55.300 -0.130 0.000 0.910 290 M CB 2.439 35.034 32.600 -0.007 0.000 1.725 290 M HN 0.150 nan 8.290 nan 0.000 0.477 291 A N 3.707 126.599 122.820 0.120 0.000 2.486 291 A HA 0.877 5.254 4.320 0.097 0.000 0.300 291 A C -1.836 176.041 177.584 0.489 0.000 1.048 291 A CA -0.560 51.667 52.037 0.317 0.000 0.696 291 A CB 1.333 20.654 19.000 0.535 0.000 1.278 291 A HN 0.835 nan 8.150 nan 0.000 0.405 292 F N 0.167 120.335 119.950 0.364 0.000 2.576 292 F HA 0.936 5.521 4.527 0.096 0.000 0.313 292 F C -0.689 175.270 175.800 0.264 0.000 1.078 292 F CA -1.111 57.033 58.000 0.241 0.000 0.921 292 F CB 1.155 40.222 39.000 0.112 0.000 1.232 292 F HN 0.901 nan 8.300 nan 0.000 0.459 293 Y N 0.000 120.428 120.300 0.213 0.000 2.660 293 Y HA 0.000 4.608 4.550 0.096 0.000 0.201 293 Y CA 0.000 58.041 58.100 -0.099 0.000 1.940 293 Y CB 0.000 38.245 38.460 -0.359 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758