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 2jen_1_A DATA FIRST_RESID 29 DATA SEQUENCE AASSSNPSDK LYFKNKKYYI FNNVWGADQV SGWWQTIYHN SDSDMGWVWN DATA SEQUENCE WPSNTSTVKA YPSIVSGWHW TEGYTAGSGF PTRLSDQKNI NTKVSYSISA DATA SEQUENCE NGTYNAAYDI WLHNTNKASW DSAPTDAIMI WLNNTNAGPA GSYVETVSIG DATA SEQUENCE GHSWKVYKGY IDAGGGKGWN VFSFIRTANT QSANLNIRDF TNYLADSKQW DATA SEQUENCE LSKTKYVSSV EFGTEVFGGT GQINISNWDV TVR 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.673 177.584 0.149 0.000 1.274 29 A CA 0.000 52.129 52.037 0.154 0.000 0.836 29 A CB 0.000 19.058 19.000 0.096 0.000 0.831 30 A N 0.223 123.153 122.820 0.183 0.000 2.610 30 A HA 1.010 5.328 4.320 -0.005 0.000 0.291 30 A C -0.284 177.412 177.584 0.187 0.000 1.086 30 A CA 0.226 52.357 52.037 0.156 0.000 0.677 30 A CB 1.111 20.198 19.000 0.145 0.000 1.278 30 A HN 2.519 nan 8.150 nan 0.000 0.414 31 S N -0.449 115.343 115.700 0.152 0.000 2.685 31 S HA 0.943 5.410 4.470 -0.005 0.000 0.282 31 S C -0.536 174.143 174.600 0.132 0.000 1.159 31 S CA -0.453 57.852 58.200 0.177 0.000 0.833 31 S CB 1.696 64.992 63.200 0.161 0.000 1.151 31 S HN 1.875 nan 8.310 nan 0.000 0.485 32 S N -0.356 115.428 115.700 0.139 0.000 2.560 32 S HA 0.567 5.035 4.470 -0.005 0.000 0.283 32 S C -0.221 174.451 174.600 0.120 0.000 1.141 32 S CA -0.005 58.261 58.200 0.110 0.000 0.902 32 S CB 1.372 64.638 63.200 0.109 0.000 1.104 32 S HN 1.357 nan 8.310 nan 0.000 0.454 33 S N 2.657 118.413 115.700 0.094 0.000 2.666 33 S HA 0.335 4.802 4.470 -0.005 0.000 0.239 33 S C 0.091 174.754 174.600 0.106 0.000 1.031 33 S CA -0.342 57.923 58.200 0.108 0.000 1.015 33 S CB -0.281 62.954 63.200 0.057 0.000 0.981 33 S HN 0.606 nan 8.310 nan 0.000 0.547 34 N N 2.688 121.438 118.700 0.084 0.000 2.493 34 N HA 0.483 5.220 4.740 -0.005 0.000 0.275 34 N C -3.086 172.490 175.510 0.110 0.000 1.186 34 N CA -1.754 51.346 53.050 0.083 0.000 0.978 34 N CB 0.442 38.962 38.487 0.054 0.000 1.184 34 N HN 0.073 nan 8.380 nan 0.000 0.487 35 P HA 0.012 nan 4.420 nan 0.000 0.265 35 P C -0.335 176.997 177.300 0.053 0.000 1.193 35 P CA 0.575 63.748 63.100 0.122 0.000 0.765 35 P CB 0.609 32.410 31.700 0.167 0.000 0.823 36 S N -0.642 115.029 115.700 -0.048 0.000 3.261 36 S HA -0.165 4.302 4.470 -0.005 0.000 0.287 36 S C 0.323 175.036 174.600 0.189 0.000 1.281 36 S CA 0.940 59.164 58.200 0.040 0.000 1.053 36 S CB -1.921 61.388 63.200 0.182 0.000 1.251 36 S HN 0.617 nan 8.310 nan 0.000 0.659 37 D N 1.989 122.449 120.400 0.101 0.000 2.419 37 D HA 0.370 5.008 4.640 -0.005 0.000 0.236 37 D C 0.449 176.847 176.300 0.164 0.000 1.165 37 D CA 0.655 54.723 54.000 0.115 0.000 0.882 37 D CB 0.386 41.239 40.800 0.089 0.000 1.201 37 D HN 0.362 nan 8.370 nan 0.000 0.443 38 K N 1.163 121.610 120.400 0.077 0.000 2.443 38 K HA 0.464 4.781 4.320 -0.005 0.000 0.252 38 K C -0.819 175.752 176.600 -0.049 0.000 0.933 38 K CA -0.629 55.631 56.287 -0.045 0.000 0.792 38 K CB 1.807 34.036 32.500 -0.452 0.000 1.185 38 K HN 0.188 nan 8.250 nan 0.000 0.425 39 L N 4.272 125.501 121.223 0.009 0.000 2.301 39 L HA 0.405 4.742 4.340 -0.005 0.000 0.278 39 L C -0.814 176.134 176.870 0.131 0.000 1.022 39 L CA -0.925 53.969 54.840 0.089 0.000 0.854 39 L CB 0.199 42.338 42.059 0.134 0.000 1.226 39 L HN 0.511 nan 8.230 nan 0.000 0.429 40 Y N 3.592 124.014 120.300 0.203 0.000 2.326 40 Y HA 0.445 4.992 4.550 -0.005 0.000 0.333 40 Y C 0.218 176.274 175.900 0.260 0.000 1.240 40 Y CA 0.057 58.295 58.100 0.230 0.000 1.365 40 Y CB 0.845 39.370 38.460 0.110 0.000 1.289 40 Y HN 0.434 nan 8.280 nan 0.000 0.548 41 F N -1.580 118.503 119.950 0.222 0.000 2.741 41 F HA 0.595 5.120 4.527 -0.004 0.000 0.313 41 F C -0.553 175.382 175.800 0.225 0.000 1.153 41 F CA -2.587 55.485 58.000 0.121 0.000 0.931 41 F CB 1.222 40.194 39.000 -0.047 0.000 1.335 41 F HN 0.263 nan 8.300 nan 0.000 0.460 42 K N 1.955 122.536 120.400 0.301 0.000 3.393 42 K HA -0.250 4.067 4.320 -0.005 0.000 0.272 42 K C -0.278 176.323 176.600 0.001 0.000 1.004 42 K CA 1.230 57.604 56.287 0.145 0.000 0.764 42 K CB -1.946 30.632 32.500 0.129 0.000 1.373 42 K HN 0.946 nan 8.250 nan 0.000 0.458 43 N N 0.665 119.397 118.700 0.052 0.000 2.727 43 N HA -0.279 4.458 4.740 -0.005 0.000 0.249 43 N C -0.639 174.862 175.510 -0.015 0.000 1.048 43 N CA 1.084 54.142 53.050 0.013 0.000 0.714 43 N CB -0.595 37.891 38.487 -0.003 0.000 0.959 43 N HN 0.733 nan 8.380 nan 0.000 0.544 44 K N -2.413 118.005 120.400 0.028 0.000 3.209 44 K HA -0.331 3.987 4.320 -0.005 0.000 0.289 44 K C 1.075 177.708 176.600 0.055 0.000 1.191 44 K CA 1.487 57.828 56.287 0.090 0.000 0.851 44 K CB -0.825 31.638 32.500 -0.061 0.000 1.242 44 K HN 0.560 nan 8.250 nan 0.000 0.480 45 K N 0.272 120.584 120.400 -0.146 0.000 2.217 45 K HA -0.076 4.241 4.320 -0.005 0.000 0.202 45 K C 0.020 176.426 176.600 -0.324 0.000 1.051 45 K CA 1.180 57.270 56.287 -0.329 0.000 0.952 45 K CB 0.199 32.287 32.500 -0.687 0.000 0.736 45 K HN 0.195 nan 8.250 nan 0.000 0.453 46 Y N -0.902 119.344 120.300 -0.090 0.000 2.605 46 Y HA 0.339 4.886 4.550 -0.005 0.000 0.343 46 Y C -0.799 175.029 175.900 -0.120 0.000 1.036 46 Y CA -1.604 56.360 58.100 -0.227 0.000 1.065 46 Y CB 1.317 39.377 38.460 -0.667 0.000 1.288 46 Y HN -0.030 nan 8.280 nan 0.000 0.481 47 Y N -1.266 119.044 120.300 0.016 0.000 2.504 47 Y HA 0.773 5.320 4.550 -0.005 0.000 0.344 47 Y C -1.228 174.704 175.900 0.053 0.000 1.023 47 Y CA -1.996 56.055 58.100 -0.081 0.000 1.020 47 Y CB 0.801 38.886 38.460 -0.626 0.000 1.282 47 Y HN 0.453 nan 8.280 nan 0.000 0.454 48 I N 3.746 124.491 120.570 0.292 0.000 2.529 48 I HA 0.188 4.355 4.170 -0.005 0.000 0.284 48 I C -0.907 175.333 176.117 0.204 0.000 1.082 48 I CA -0.055 61.337 61.300 0.153 0.000 1.406 48 I CB 0.521 38.619 38.000 0.162 0.000 1.405 48 I HN 0.545 nan 8.210 nan 0.000 0.548 49 F N 6.217 126.078 119.950 -0.148 0.000 2.507 49 F HA 0.363 4.887 4.527 -0.004 0.000 0.328 49 F C 0.054 175.711 175.800 -0.238 0.000 1.136 49 F CA -1.491 56.443 58.000 -0.111 0.000 0.930 49 F CB 1.078 40.003 39.000 -0.125 0.000 1.166 49 F HN 0.346 nan 8.300 nan 0.000 0.436 50 N N 4.517 123.042 118.700 -0.291 0.000 3.178 50 N HA 0.005 4.742 4.740 -0.005 0.000 0.300 50 N C -0.697 174.442 175.510 -0.619 0.000 1.242 50 N CA 0.071 52.913 53.050 -0.346 0.000 1.192 50 N CB -0.564 37.875 38.487 -0.080 0.000 1.463 50 N HN 0.458 nan 8.380 nan 0.000 0.539 51 N N 1.469 119.638 118.700 -0.885 0.000 2.401 51 N HA 0.035 4.773 4.740 -0.005 0.000 0.255 51 N C -0.223 175.026 175.510 -0.436 0.000 1.110 51 N CA -0.212 52.317 53.050 -0.868 0.000 0.949 51 N CB 0.702 38.737 38.487 -0.753 0.000 1.110 51 N HN 0.153 nan 8.380 nan 0.000 0.490 52 V N 4.088 123.811 119.914 -0.317 0.000 2.759 52 V HA 0.250 4.368 4.120 -0.005 0.000 0.342 52 V C 1.540 177.448 176.094 -0.309 0.000 1.228 52 V CA -0.875 61.215 62.300 -0.349 0.000 1.302 52 V CB -0.712 30.977 31.823 -0.223 0.000 1.496 52 V HN 0.671 nan 8.190 nan 0.000 0.628 53 W N 1.124 122.215 121.300 -0.349 0.000 2.421 53 W HA 0.156 4.813 4.660 -0.004 0.000 0.270 53 W C 1.025 177.383 176.519 -0.269 0.000 1.233 53 W CA 0.833 58.021 57.345 -0.262 0.000 1.226 53 W CB -0.760 28.568 29.460 -0.220 0.000 1.121 53 W HN 0.539 nan 8.180 nan 0.000 0.579 54 G N 0.150 108.391 108.800 -0.933 0.000 3.434 54 G HA2 0.327 4.284 3.960 -0.005 0.000 0.258 54 G HA3 0.327 4.284 3.960 -0.005 0.000 0.258 54 G C 1.246 175.752 174.900 -0.656 0.000 1.128 54 G CA 0.293 44.804 45.100 -0.982 0.000 0.792 54 G HN 0.280 nan 8.290 nan 0.000 0.539 55 A N 0.256 122.775 122.820 -0.502 0.000 2.238 55 A HA 0.188 4.506 4.320 -0.005 0.000 0.210 55 A C 1.722 179.276 177.584 -0.050 0.000 1.179 55 A CA 0.688 52.509 52.037 -0.361 0.000 0.827 55 A CB 0.063 18.782 19.000 -0.468 0.000 0.856 55 A HN 0.165 nan 8.150 nan 0.000 0.488 56 D N 0.487 120.863 120.400 -0.041 0.000 2.149 56 D HA -0.152 4.485 4.640 -0.005 0.000 0.198 56 D C 1.402 177.745 176.300 0.070 0.000 0.990 56 D CA 1.316 55.346 54.000 0.050 0.000 0.839 56 D CB -0.106 40.709 40.800 0.025 0.000 0.948 56 D HN 0.615 nan 8.370 nan 0.000 0.460 57 Q N 0.132 119.950 119.800 0.029 0.000 2.188 57 Q HA 0.174 4.512 4.340 -0.005 0.000 0.212 57 Q C 0.030 176.071 176.000 0.068 0.000 0.846 57 Q CA -0.176 55.651 55.803 0.040 0.000 0.989 57 Q CB 1.323 30.064 28.738 0.006 0.000 1.114 57 Q HN 0.164 nan 8.270 nan 0.000 0.488 58 V N -4.331 115.659 119.914 0.127 0.000 3.074 58 V HA 0.865 4.982 4.120 -0.005 0.000 0.314 58 V C -0.535 175.770 176.094 0.351 0.000 1.117 58 V CA -0.821 61.595 62.300 0.195 0.000 1.014 58 V CB 2.134 34.059 31.823 0.172 0.000 1.057 58 V HN -0.035 nan 8.190 nan 0.000 0.438 59 S N -0.203 115.688 115.700 0.319 0.000 2.685 59 S HA 0.790 5.257 4.470 -0.005 0.000 0.282 59 S C 0.613 175.324 174.600 0.185 0.000 1.159 59 S CA 0.604 58.952 58.200 0.247 0.000 0.833 59 S CB 1.243 64.503 63.200 0.099 0.000 1.151 59 S HN 2.864 nan 8.310 nan 0.000 0.485 60 G N 0.924 109.730 108.800 0.010 0.000 2.159 60 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.256 60 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.256 60 G C 0.102 174.982 174.900 -0.033 0.000 0.977 60 G CA 0.454 45.550 45.100 -0.006 0.000 0.652 60 G HN 0.944 nan 8.290 nan 0.000 0.531 61 W N -0.049 121.109 121.300 -0.237 0.000 2.576 61 W HA 0.812 5.470 4.660 -0.004 0.000 0.360 61 W C 0.116 176.392 176.519 -0.404 0.000 1.109 61 W CA -1.290 55.705 57.345 -0.584 0.000 1.237 61 W CB 0.720 29.539 29.460 -1.068 0.000 1.369 61 W HN 0.527 nan 8.180 nan 0.000 0.609 62 W N 1.056 122.262 121.300 -0.157 0.000 3.137 62 W HA 0.622 5.279 4.660 -0.005 0.000 0.324 62 W C -2.131 174.409 176.519 0.034 0.000 1.253 62 W CA -1.292 56.005 57.345 -0.080 0.000 1.183 62 W CB 1.525 30.901 29.460 -0.139 0.000 1.424 62 W HN 0.618 nan 8.180 nan 0.000 0.566 63 Q N 1.703 121.841 119.800 0.562 0.000 2.313 63 Q HA 0.373 4.710 4.340 -0.005 0.000 0.260 63 Q C -1.869 174.394 176.000 0.439 0.000 0.972 63 Q CA -0.027 56.076 55.803 0.500 0.000 0.886 63 Q CB 2.911 31.907 28.738 0.430 0.000 1.373 63 Q HN 0.546 nan 8.270 nan 0.000 0.416 64 T N 4.171 119.000 114.554 0.458 0.000 2.848 64 T HA 0.665 5.012 4.350 -0.005 0.000 0.285 64 T C -0.559 174.380 174.700 0.397 0.000 0.995 64 T CA -0.634 61.670 62.100 0.340 0.000 0.970 64 T CB 0.579 69.602 68.868 0.259 0.000 0.976 64 T HN 0.544 nan 8.240 nan 0.000 0.441 65 I N 3.568 124.326 120.570 0.313 0.000 2.498 65 I HA 0.857 5.024 4.170 -0.005 0.000 0.301 65 I C -1.040 175.285 176.117 0.347 0.000 0.984 65 I CA -1.221 60.277 61.300 0.329 0.000 1.204 65 I CB 1.248 39.363 38.000 0.190 0.000 1.362 65 I HN 0.749 nan 8.210 nan 0.000 0.471 66 Y N 2.486 122.911 120.300 0.207 0.000 2.562 66 Y HA 0.605 5.153 4.550 -0.004 0.000 0.345 66 Y C -1.363 174.620 175.900 0.138 0.000 1.045 66 Y CA -1.105 57.080 58.100 0.142 0.000 1.028 66 Y CB 1.274 39.786 38.460 0.088 0.000 1.297 66 Y HN 0.758 nan 8.280 nan 0.000 0.463 67 H N 3.682 122.824 119.070 0.121 0.000 3.013 67 H HA 0.399 4.953 4.556 -0.005 0.000 0.326 67 H C -0.998 174.391 175.328 0.102 0.000 0.973 67 H CA -0.482 55.557 56.048 -0.015 0.000 1.369 67 H CB 1.372 31.094 29.762 -0.067 0.000 1.598 67 H HN 0.957 nan 8.280 nan 0.000 0.518 68 N N 2.336 120.941 118.700 -0.157 0.000 2.368 68 N HA -0.044 4.694 4.740 -0.005 0.000 0.178 68 N C 0.377 175.727 175.510 -0.267 0.000 1.021 68 N CA 0.892 53.886 53.050 -0.094 0.000 0.875 68 N CB 0.562 39.051 38.487 0.004 0.000 1.020 68 N HN 0.637 nan 8.380 nan 0.000 0.433 69 S N -0.954 114.420 115.700 -0.544 0.000 2.688 69 S HA 0.339 4.806 4.470 -0.005 0.000 0.275 69 S C -0.572 173.692 174.600 -0.560 0.000 1.175 69 S CA -0.695 57.252 58.200 -0.422 0.000 0.818 69 S CB 1.298 64.429 63.200 -0.115 0.000 1.157 69 S HN -0.193 nan 8.310 nan 0.000 0.482 70 D N 1.053 121.422 120.400 -0.052 0.000 2.371 70 D HA 0.153 4.791 4.640 -0.005 0.000 0.221 70 D C 0.801 177.132 176.300 0.052 0.000 0.986 70 D CA 0.834 54.904 54.000 0.115 0.000 0.899 70 D CB -0.117 40.908 40.800 0.376 0.000 0.902 70 D HN 0.411 nan 8.370 nan 0.000 0.530 71 S N -0.266 115.428 115.700 -0.011 0.000 2.593 71 S HA 0.080 4.547 4.470 -0.005 0.000 0.236 71 S C -0.159 174.414 174.600 -0.046 0.000 0.991 71 S CA -0.438 57.766 58.200 0.006 0.000 0.963 71 S CB 0.900 64.120 63.200 0.034 0.000 0.865 71 S HN 0.066 nan 8.310 nan 0.000 0.488 72 D N 1.954 122.275 120.400 -0.130 0.000 2.351 72 D HA 0.344 4.981 4.640 -0.005 0.000 0.235 72 D C -0.554 175.636 176.300 -0.184 0.000 1.331 72 D CA -0.150 53.791 54.000 -0.097 0.000 0.959 72 D CB 0.219 40.993 40.800 -0.043 0.000 1.432 72 D HN 0.271 nan 8.370 nan 0.000 0.544 73 M N 0.922 120.351 119.600 -0.285 0.000 2.773 73 M HA 0.924 5.401 4.480 -0.005 0.000 0.270 73 M C -0.555 175.216 176.300 -0.881 0.000 1.238 73 M CA -0.662 54.265 55.300 -0.622 0.000 0.832 73 M CB 1.999 34.303 32.600 -0.493 0.000 1.672 73 M HN 0.286 nan 8.290 nan 0.000 0.480 74 G N 0.185 108.224 108.800 -1.267 0.000 2.404 74 G HA2 0.507 4.464 3.960 -0.005 0.000 0.253 74 G HA3 0.507 4.464 3.960 -0.005 0.000 0.253 74 G C -2.927 171.724 174.900 -0.414 0.000 1.253 74 G CA -0.180 44.343 45.100 -0.961 0.000 0.917 74 G HN 1.539 nan 8.290 nan 0.000 0.480 75 W N -1.060 120.275 121.300 0.058 0.000 3.153 75 W HA 0.734 5.391 4.660 -0.005 0.000 0.316 75 W C -0.804 175.949 176.519 0.391 0.000 1.255 75 W CA -0.883 56.625 57.345 0.271 0.000 1.192 75 W CB 1.024 30.586 29.460 0.170 0.000 1.400 75 W HN 1.192 nan 8.180 nan 0.000 0.568 76 V N -0.052 120.246 119.914 0.639 0.000 2.789 76 V HA 0.977 5.094 4.120 -0.005 0.000 0.311 76 V C -1.383 175.053 176.094 0.571 0.000 1.073 76 V CA -1.079 61.469 62.300 0.414 0.000 0.921 76 V CB 1.311 33.337 31.823 0.337 0.000 1.009 76 V HN 1.278 nan 8.190 nan 0.000 0.426 77 W N 2.510 123.869 121.300 0.098 0.000 3.118 77 W HA 0.851 5.509 4.660 -0.004 0.000 0.328 77 W C -1.583 174.432 176.519 -0.841 0.000 1.239 77 W CA -1.004 56.186 57.345 -0.259 0.000 1.176 77 W CB 1.521 31.030 29.460 0.082 0.000 1.433 77 W HN 0.802 nan 8.180 nan 0.000 0.562 78 N N 1.339 119.430 118.700 -1.014 0.000 2.549 78 N HA 0.334 5.071 4.740 -0.005 0.000 0.290 78 N C -2.439 172.626 175.510 -0.742 0.000 1.122 78 N CA -0.609 51.889 53.050 -0.921 0.000 0.885 78 N CB 1.027 38.564 38.487 -1.583 0.000 1.455 78 N HN 0.639 nan 8.380 nan 0.000 0.521 79 W N 5.240 126.517 121.300 -0.038 0.000 2.433 79 W HA 0.390 5.048 4.660 -0.004 0.000 0.288 79 W C -2.259 174.260 176.519 0.000 0.000 0.986 79 W CA -1.684 55.642 57.345 -0.032 0.000 1.680 79 W CB 1.773 31.166 29.460 -0.111 0.000 1.615 79 W HN 0.339 nan 8.180 nan 0.000 0.416 80 P HA 0.109 nan 4.420 nan 0.000 0.273 80 P C -0.100 177.282 177.300 0.137 0.000 1.319 80 P CA 0.691 63.861 63.100 0.118 0.000 0.885 80 P CB 1.396 33.137 31.700 0.069 0.000 1.015 81 S N 3.051 118.829 115.700 0.129 0.000 2.580 81 S HA 0.292 4.759 4.470 -0.005 0.000 0.281 81 S C 0.294 174.945 174.600 0.085 0.000 1.129 81 S CA -0.671 57.588 58.200 0.098 0.000 0.862 81 S CB 0.430 63.684 63.200 0.091 0.000 1.090 81 S HN 0.362 nan 8.310 nan 0.000 0.451 82 N N 1.160 119.897 118.700 0.061 0.000 2.280 82 N HA 0.116 4.854 4.740 -0.005 0.000 0.192 82 N C 0.526 176.059 175.510 0.037 0.000 1.109 82 N CA 0.487 53.566 53.050 0.048 0.000 0.855 82 N CB 0.167 38.675 38.487 0.035 0.000 0.974 82 N HN 0.644 nan 8.380 nan 0.000 0.482 83 T N -3.471 111.106 114.554 0.038 0.000 2.874 83 T HA 0.303 4.651 4.350 -0.005 0.000 0.281 83 T C 0.655 175.390 174.700 0.058 0.000 0.994 83 T CA -0.694 61.423 62.100 0.028 0.000 1.015 83 T CB 1.253 70.127 68.868 0.011 0.000 1.028 83 T HN 0.004 nan 8.240 nan 0.000 0.523 84 S N 0.770 116.498 115.700 0.047 0.000 2.631 84 S HA 0.141 4.608 4.470 -0.005 0.000 0.217 84 S C 1.000 175.735 174.600 0.225 0.000 0.958 84 S CA -0.140 58.108 58.200 0.080 0.000 0.920 84 S CB -0.631 62.565 63.200 -0.007 0.000 0.776 84 S HN 1.018 nan 8.310 nan 0.000 0.517 85 T N -0.014 114.605 114.554 0.108 0.000 2.897 85 T HA 0.474 4.821 4.350 -0.005 0.000 0.294 85 T C 0.138 174.692 174.700 -0.243 0.000 1.004 85 T CA -0.655 61.423 62.100 -0.036 0.000 1.106 85 T CB 0.985 69.766 68.868 -0.145 0.000 0.949 85 T HN -0.105 nan 8.240 nan 0.000 0.520 86 V N 5.000 124.593 119.914 -0.534 0.000 2.479 86 V HA 0.106 4.224 4.120 -0.005 0.000 0.281 86 V C 1.317 176.691 176.094 -1.201 0.000 1.031 86 V CA -0.290 61.373 62.300 -1.061 0.000 1.038 86 V CB 0.315 31.613 31.823 -0.875 0.000 0.981 86 V HN 0.868 nan 8.190 nan 0.000 0.478 87 K N 3.542 123.208 120.400 -1.224 0.000 2.186 87 K HA 0.373 4.690 4.320 -0.005 0.000 0.202 87 K C 0.529 176.125 176.600 -1.675 0.000 1.052 87 K CA 1.030 56.464 56.287 -1.422 0.000 0.965 87 K CB 0.250 31.772 32.500 -1.630 0.000 0.746 87 K HN 0.773 nan 8.250 nan 0.000 0.457 88 A N -0.021 121.887 122.820 -1.520 0.000 2.608 88 A HA 0.530 4.847 4.320 -0.005 0.000 0.292 88 A C -2.007 175.165 177.584 -0.687 0.000 1.066 88 A CA -0.620 50.738 52.037 -1.131 0.000 0.676 88 A CB 0.915 19.182 19.000 -1.220 0.000 1.277 88 A HN 0.140 nan 8.150 nan 0.000 0.413 89 Y N 1.958 121.934 120.300 -0.539 0.000 2.490 89 Y HA 0.412 4.959 4.550 -0.005 0.000 0.346 89 Y C -2.710 172.842 175.900 -0.579 0.000 1.023 89 Y CA -2.663 55.165 58.100 -0.453 0.000 1.142 89 Y CB 1.187 39.554 38.460 -0.154 0.000 1.126 89 Y HN 0.465 nan 8.280 nan 0.000 0.647 90 P HA 0.141 nan 4.420 nan 0.000 0.265 90 P C -0.591 175.579 177.300 -1.883 0.000 1.193 90 P CA 0.873 63.171 63.100 -1.337 0.000 0.765 90 P CB 1.239 32.005 31.700 -1.556 0.000 0.823 91 S N 1.878 116.583 115.700 -1.658 0.000 2.595 91 S HA 0.557 5.024 4.470 -0.005 0.000 0.270 91 S C -0.728 173.469 174.600 -0.673 0.000 1.145 91 S CA -0.967 56.488 58.200 -1.242 0.000 0.825 91 S CB 0.487 62.967 63.200 -1.199 0.000 1.107 91 S HN 0.260 nan 8.310 nan 0.000 0.461 92 I N 1.469 121.786 120.570 -0.421 0.000 2.385 92 I HA 0.543 4.710 4.170 -0.005 0.000 0.294 92 I C -0.786 175.171 176.117 -0.266 0.000 0.988 92 I CA -1.025 60.069 61.300 -0.344 0.000 1.265 92 I CB 1.662 39.268 38.000 -0.657 0.000 1.388 92 I HN 0.435 nan 8.210 nan 0.000 0.480 93 V N 4.802 124.509 119.914 -0.345 0.000 2.459 93 V HA 0.354 4.472 4.120 -0.005 0.000 0.295 93 V C -0.059 176.007 176.094 -0.047 0.000 1.029 93 V CA -0.399 61.718 62.300 -0.306 0.000 0.874 93 V CB 1.732 33.056 31.823 -0.832 0.000 0.985 93 V HN 0.767 nan 8.190 nan 0.000 0.438 94 S N 3.065 118.931 115.700 0.276 0.000 2.478 94 S HA 0.818 5.286 4.470 -0.005 0.000 0.312 94 S C 0.310 175.158 174.600 0.413 0.000 1.094 94 S CA 0.622 59.108 58.200 0.475 0.000 1.081 94 S CB 0.957 64.621 63.200 0.774 0.000 1.007 94 S HN 1.735 nan 8.310 nan 0.000 0.475 95 G N 4.660 113.751 108.800 0.483 0.000 2.578 95 G HA2 -0.226 3.732 3.960 -0.005 0.000 0.232 95 G HA3 -0.226 3.732 3.960 -0.005 0.000 0.232 95 G C -0.640 174.520 174.900 0.433 0.000 1.176 95 G CA -0.124 45.312 45.100 0.561 0.000 0.968 95 G HN 0.978 nan 8.290 nan 0.000 0.583 96 W N 1.715 123.098 121.300 0.138 0.000 2.381 96 W HA 0.779 5.437 4.660 -0.002 0.000 0.329 96 W C -0.098 176.417 176.519 -0.006 0.000 1.157 96 W CA -0.205 57.074 57.345 -0.111 0.000 1.240 96 W CB 1.012 30.200 29.460 -0.453 0.000 1.199 96 W HN 0.829 nan 8.180 nan 0.000 0.579 97 H N 5.865 124.345 119.070 -0.983 0.000 2.809 97 H HA 0.115 4.668 4.556 -0.004 0.000 0.268 97 H C -0.764 173.875 175.328 -1.148 0.000 1.403 97 H CA -0.896 54.493 56.048 -1.099 0.000 1.564 97 H CB -0.489 29.068 29.762 -0.341 0.000 1.834 97 H HN 0.676 nan 8.280 nan 0.000 0.613 98 W N 3.091 122.880 121.300 -2.518 0.000 6.351 98 W HA -0.252 4.406 4.660 -0.003 0.000 0.403 98 W C -0.565 175.637 176.519 -0.528 0.000 1.540 98 W CA 1.561 58.266 57.345 -1.068 0.000 1.055 98 W CB -2.163 26.945 29.460 -0.587 0.000 2.721 98 W HN 0.573 nan 8.180 nan 0.000 1.542 99 T N -3.116 111.101 114.554 -0.562 0.000 2.930 99 T HA 0.504 4.851 4.350 -0.005 0.000 0.290 99 T C 0.110 174.820 174.700 0.016 0.000 1.052 99 T CA -0.973 61.022 62.100 -0.175 0.000 1.017 99 T CB 2.134 70.879 68.868 -0.205 0.000 1.137 99 T HN 0.084 nan 8.240 nan 0.000 0.511 100 E N 1.287 121.540 120.200 0.089 0.000 1.775 100 E HA 0.446 4.794 4.350 -0.005 0.000 0.266 100 E C 0.899 177.526 176.600 0.044 0.000 1.191 100 E CA 0.124 56.592 56.400 0.112 0.000 1.048 100 E CB -0.609 29.166 29.700 0.126 0.000 1.081 100 E HN 1.035 nan 8.360 nan 0.000 0.434 101 G N 1.887 110.672 108.800 -0.025 0.000 2.548 101 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.208 101 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.208 101 G C -1.320 173.460 174.900 -0.199 0.000 1.308 101 G CA -0.949 44.089 45.100 -0.103 0.000 0.924 101 G HN 0.338 nan 8.290 nan 0.000 0.540 102 Y N 0.165 120.577 120.300 0.187 0.000 2.499 102 Y HA 0.621 5.169 4.550 -0.004 0.000 0.347 102 Y C 1.099 177.119 175.900 0.199 0.000 0.987 102 Y CA -0.176 58.064 58.100 0.234 0.000 1.044 102 Y CB 1.866 40.463 38.460 0.229 0.000 1.245 102 Y HN 0.955 nan 8.280 nan 0.000 0.461 103 T N -0.388 114.396 114.554 0.383 0.000 2.946 103 T HA 0.428 4.775 4.350 -0.005 0.000 0.311 103 T C 0.488 175.306 174.700 0.197 0.000 1.063 103 T CA -0.562 61.712 62.100 0.289 0.000 1.139 103 T CB 0.535 69.592 68.868 0.314 0.000 0.994 103 T HN 0.888 nan 8.240 nan 0.000 0.547 104 A N 2.223 125.112 122.820 0.116 0.000 2.546 104 A HA 0.512 4.829 4.320 -0.005 0.000 0.243 104 A C 1.728 179.315 177.584 0.005 0.000 1.063 104 A CA 0.077 52.144 52.037 0.051 0.000 0.757 104 A CB -1.267 17.741 19.000 0.014 0.000 0.991 104 A HN 2.399 nan 8.150 nan 0.000 0.503 105 G N 1.567 110.359 108.800 -0.013 0.000 2.162 105 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.260 105 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.260 105 G C 1.212 176.060 174.900 -0.086 0.000 0.976 105 G CA 1.330 46.395 45.100 -0.058 0.000 0.655 105 G HN 2.037 nan 8.290 nan 0.000 0.533 106 S N -0.773 114.907 115.700 -0.033 0.000 2.428 106 S HA 0.330 4.798 4.470 -0.005 0.000 0.230 106 S C 2.479 176.899 174.600 -0.301 0.000 1.014 106 S CA 1.603 59.786 58.200 -0.028 0.000 0.957 106 S CB -0.121 63.247 63.200 0.280 0.000 0.784 106 S HN 2.399 nan 8.310 nan 0.000 0.499 107 G N 0.091 108.717 108.800 -0.290 0.000 2.176 107 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.253 107 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.253 107 G C -0.154 174.408 174.900 -0.562 0.000 0.979 107 G CA 0.147 44.990 45.100 -0.429 0.000 0.641 107 G HN 0.481 nan 8.290 nan 0.000 0.530 108 F N 2.252 122.191 119.950 -0.018 0.000 2.397 108 F HA 0.620 5.143 4.527 -0.005 0.000 0.331 108 F C -1.345 174.151 175.800 -0.506 0.000 1.090 108 F CA -2.699 55.242 58.000 -0.098 0.000 1.065 108 F CB 1.424 40.503 39.000 0.131 0.000 1.184 108 F HN -0.124 nan 8.300 nan 0.000 0.499 109 P HA 0.200 nan 4.420 nan 0.000 0.281 109 P C -0.801 176.551 177.300 0.087 0.000 1.249 109 P CA -0.366 62.653 63.100 -0.134 0.000 0.810 109 P CB 1.809 33.287 31.700 -0.370 0.000 1.008 110 T N 1.100 115.825 114.554 0.285 0.000 2.879 110 T HA 0.305 4.652 4.350 -0.005 0.000 0.290 110 T C -0.410 174.400 174.700 0.183 0.000 0.993 110 T CA -0.756 61.465 62.100 0.202 0.000 0.975 110 T CB 0.681 69.610 68.868 0.102 0.000 0.981 110 T HN 0.318 nan 8.240 nan 0.000 0.439 111 R N 4.554 125.066 120.500 0.021 0.000 2.438 111 R HA 0.328 4.665 4.340 -0.005 0.000 0.287 111 R C 1.511 177.704 176.300 -0.179 0.000 1.077 111 R CA -0.339 55.541 56.100 -0.367 0.000 1.034 111 R CB 0.464 30.432 30.300 -0.554 0.000 0.993 111 R HN 0.726 nan 8.270 nan 0.000 0.459 112 L N 2.210 123.329 121.223 -0.173 0.000 2.127 112 L HA -0.222 4.116 4.340 -0.005 0.000 0.211 112 L C 2.235 179.056 176.870 -0.081 0.000 1.089 112 L CA 1.685 56.476 54.840 -0.082 0.000 0.757 112 L CB -0.361 41.661 42.059 -0.061 0.000 0.899 112 L HN 0.743 nan 8.230 nan 0.000 0.434 113 S N -1.740 113.891 115.700 -0.115 0.000 2.507 113 S HA -0.135 4.333 4.470 -0.005 0.000 0.235 113 S C 1.308 175.870 174.600 -0.065 0.000 0.988 113 S CA 0.854 59.004 58.200 -0.084 0.000 0.944 113 S CB -0.302 62.843 63.200 -0.092 0.000 0.762 113 S HN 0.382 nan 8.310 nan 0.000 0.526 114 D N 1.521 121.882 120.400 -0.066 0.000 2.347 114 D HA 0.011 4.649 4.640 -0.005 0.000 0.215 114 D C 0.545 176.826 176.300 -0.031 0.000 0.976 114 D CA 0.414 54.389 54.000 -0.041 0.000 0.884 114 D CB -0.332 40.449 40.800 -0.032 0.000 0.915 114 D HN 0.564 nan 8.370 nan 0.000 0.526 115 Q N -0.188 119.593 119.800 -0.030 0.000 2.494 115 Q HA -0.162 4.175 4.340 -0.005 0.000 0.272 115 Q C -0.428 175.562 176.000 -0.016 0.000 1.145 115 Q CA 0.575 56.365 55.803 -0.022 0.000 0.943 115 Q CB -1.075 27.648 28.738 -0.024 0.000 1.338 115 Q HN 0.188 nan 8.270 nan 0.000 0.492 116 K N 1.566 121.959 120.400 -0.012 0.000 2.295 116 K HA 0.204 4.521 4.320 -0.005 0.000 0.270 116 K C 0.460 177.058 176.600 -0.004 0.000 1.011 116 K CA -0.222 56.057 56.287 -0.014 0.000 0.953 116 K CB 0.348 32.835 32.500 -0.021 0.000 0.956 116 K HN 0.139 nan 8.250 nan 0.000 0.477 117 N N 2.104 120.798 118.700 -0.010 0.000 2.513 117 N HA 0.123 4.860 4.740 -0.005 0.000 0.268 117 N C -0.046 175.463 175.510 -0.002 0.000 1.180 117 N CA 0.119 53.167 53.050 -0.004 0.000 0.948 117 N CB 0.686 39.168 38.487 -0.008 0.000 1.083 117 N HN 0.357 nan 8.380 nan 0.000 0.455 118 I N 2.014 122.593 120.570 0.015 0.000 2.555 118 I HA 0.181 4.348 4.170 -0.005 0.000 0.275 118 I C -0.439 175.679 176.117 0.001 0.000 1.082 118 I CA -0.496 60.823 61.300 0.031 0.000 1.167 118 I CB 0.319 38.383 38.000 0.107 0.000 1.312 118 I HN 0.218 nan 8.210 nan 0.000 0.493 119 N N 4.056 122.745 118.700 -0.019 0.000 2.422 119 N HA 0.409 5.147 4.740 -0.005 0.000 0.264 119 N C -0.667 174.797 175.510 -0.077 0.000 1.063 119 N CA -0.159 52.869 53.050 -0.036 0.000 0.959 119 N CB 1.237 39.709 38.487 -0.025 0.000 1.087 119 N HN 0.373 nan 8.380 nan 0.000 0.483 120 T N 1.347 115.835 114.554 -0.109 0.000 2.863 120 T HA 0.473 4.821 4.350 -0.005 0.000 0.285 120 T C -0.510 174.134 174.700 -0.094 0.000 1.009 120 T CA -0.940 61.058 62.100 -0.169 0.000 0.989 120 T CB 1.642 70.361 68.868 -0.247 0.000 1.004 120 T HN 0.280 nan 8.240 nan 0.000 0.455 121 K N 1.328 121.654 120.400 -0.123 0.000 2.443 121 K HA 0.783 5.101 4.320 -0.005 0.000 0.252 121 K C -1.590 175.014 176.600 0.007 0.000 0.933 121 K CA -0.944 55.330 56.287 -0.021 0.000 0.792 121 K CB 2.945 35.431 32.500 -0.024 0.000 1.185 121 K HN 0.372 nan 8.250 nan 0.000 0.425 122 V N 0.987 120.959 119.914 0.097 0.000 2.888 122 V HA 0.572 4.690 4.120 -0.005 0.000 0.309 122 V C -1.636 174.534 176.094 0.127 0.000 1.114 122 V CA -0.349 62.007 62.300 0.094 0.000 0.940 122 V CB 2.284 34.004 31.823 -0.172 0.000 1.021 122 V HN 0.805 nan 8.190 nan 0.000 0.426 123 S N 5.026 120.808 115.700 0.135 0.000 2.557 123 S HA 0.899 5.366 4.470 -0.005 0.000 0.291 123 S C -1.448 173.243 174.600 0.153 0.000 1.116 123 S CA -0.362 57.907 58.200 0.116 0.000 0.992 123 S CB 1.354 64.592 63.200 0.064 0.000 1.028 123 S HN 1.258 nan 8.310 nan 0.000 0.484 124 Y N 0.754 121.067 120.300 0.022 0.000 2.670 124 Y HA 0.830 5.377 4.550 -0.005 0.000 0.334 124 Y C -0.889 175.035 175.900 0.039 0.000 1.185 124 Y CA -0.999 57.111 58.100 0.016 0.000 1.053 124 Y CB 1.047 39.536 38.460 0.049 0.000 1.298 124 Y HN 0.496 nan 8.280 nan 0.000 0.459 125 S N 1.414 117.131 115.700 0.027 0.000 2.548 125 S HA 0.770 5.237 4.470 -0.005 0.000 0.276 125 S C -1.679 173.002 174.600 0.135 0.000 1.129 125 S CA -0.603 57.586 58.200 -0.018 0.000 0.931 125 S CB 0.733 63.910 63.200 -0.038 0.000 1.068 125 S HN 0.681 nan 8.310 nan 0.000 0.480 126 I N 3.503 124.172 120.570 0.165 0.000 2.474 126 I HA 0.466 4.634 4.170 -0.005 0.000 0.294 126 I C -0.436 175.708 176.117 0.045 0.000 1.005 126 I CA -0.608 60.769 61.300 0.127 0.000 1.113 126 I CB 2.350 40.494 38.000 0.241 0.000 1.289 126 I HN 0.700 nan 8.210 nan 0.000 0.436 127 S N 4.640 120.304 115.700 -0.059 0.000 2.707 127 S HA 0.922 5.389 4.470 -0.005 0.000 0.312 127 S C -0.631 173.864 174.600 -0.174 0.000 1.116 127 S CA -0.684 57.477 58.200 -0.065 0.000 1.078 127 S CB 1.891 65.054 63.200 -0.061 0.000 0.997 127 S HN 0.840 nan 8.310 nan 0.000 0.477 128 A N 2.892 125.656 122.820 -0.094 0.000 2.610 128 A HA 0.824 5.141 4.320 -0.005 0.000 0.291 128 A C -0.994 176.657 177.584 0.111 0.000 1.086 128 A CA -1.018 50.936 52.037 -0.138 0.000 0.677 128 A CB 1.037 19.817 19.000 -0.366 0.000 1.278 128 A HN 0.870 nan 8.150 nan 0.000 0.414 129 N N -0.309 118.475 118.700 0.140 0.000 2.813 129 N HA 0.822 5.559 4.740 -0.005 0.000 0.320 129 N C 0.715 176.442 175.510 0.361 0.000 1.315 129 N CA 0.399 53.588 53.050 0.232 0.000 0.871 129 N CB 0.386 38.948 38.487 0.124 0.000 1.241 129 N HN 2.271 nan 8.380 nan 0.000 0.602 130 G N -1.173 107.790 108.800 0.271 0.000 2.512 130 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.254 130 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.254 130 G C -1.105 173.953 174.900 0.263 0.000 1.199 130 G CA 0.312 45.571 45.100 0.266 0.000 0.941 130 G HN 0.957 nan 8.290 nan 0.000 0.569 131 T N 1.119 115.848 114.554 0.291 0.000 2.881 131 T HA 0.706 5.053 4.350 -0.005 0.000 0.291 131 T C -0.756 174.149 174.700 0.342 0.000 0.990 131 T CA 0.515 62.691 62.100 0.126 0.000 0.976 131 T CB 1.260 70.140 68.868 0.020 0.000 0.970 131 T HN 1.508 nan 8.240 nan 0.000 0.438 132 Y N 1.018 121.447 120.300 0.215 0.000 2.750 132 Y HA 0.747 5.295 4.550 -0.005 0.000 0.335 132 Y C -1.248 174.709 175.900 0.094 0.000 1.252 132 Y CA -1.564 56.639 58.100 0.172 0.000 1.064 132 Y CB 0.789 39.306 38.460 0.094 0.000 1.321 132 Y HN 0.594 nan 8.280 nan 0.000 0.451 133 N N 0.835 119.602 118.700 0.112 0.000 2.697 133 N HA 0.832 5.570 4.740 -0.005 0.000 0.272 133 N C -1.924 173.566 175.510 -0.034 0.000 1.381 133 N CA -0.604 52.409 53.050 -0.063 0.000 0.797 133 N CB 1.947 40.054 38.487 -0.633 0.000 1.523 133 N HN 1.141 nan 8.380 nan 0.000 0.518 134 A N -0.703 122.070 122.820 -0.078 0.000 2.335 134 A HA 0.893 5.211 4.320 -0.005 0.000 0.304 134 A C -1.107 176.291 177.584 -0.309 0.000 1.118 134 A CA -0.357 51.503 52.037 -0.294 0.000 0.757 134 A CB 0.311 19.146 19.000 -0.276 0.000 1.188 134 A HN 1.140 nan 8.150 nan 0.000 0.460 135 A N 1.953 124.440 122.820 -0.556 0.000 2.488 135 A HA 0.678 4.996 4.320 -0.005 0.000 0.298 135 A C -1.340 176.113 177.584 -0.218 0.000 1.044 135 A CA -0.519 51.359 52.037 -0.265 0.000 0.693 135 A CB 0.619 19.326 19.000 -0.489 0.000 1.272 135 A HN 0.717 nan 8.150 nan 0.000 0.402 136 Y N 0.849 121.252 120.300 0.172 0.000 2.397 136 Y HA 0.377 4.925 4.550 -0.004 0.000 0.335 136 Y C 0.399 176.328 175.900 0.048 0.000 1.213 136 Y CA 1.033 59.256 58.100 0.206 0.000 1.391 136 Y CB 0.881 39.441 38.460 0.167 0.000 1.293 136 Y HN 0.678 nan 8.280 nan 0.000 0.557 137 D N 2.774 123.286 120.400 0.186 0.000 2.542 137 D HA 0.416 5.054 4.640 -0.005 0.000 0.252 137 D C -1.450 174.737 176.300 -0.188 0.000 1.222 137 D CA -0.339 53.579 54.000 -0.137 0.000 0.895 137 D CB 0.678 41.298 40.800 -0.300 0.000 1.207 137 D HN 0.315 nan 8.370 nan 0.000 0.558 138 I N 3.381 123.782 120.570 -0.281 0.000 2.362 138 I HA 0.443 4.610 4.170 -0.005 0.000 0.289 138 I C -0.615 175.322 176.117 -0.300 0.000 0.994 138 I CA -0.567 60.619 61.300 -0.190 0.000 1.158 138 I CB 1.223 39.176 38.000 -0.078 0.000 1.315 138 I HN 0.235 nan 8.210 nan 0.000 0.451 139 W N 6.801 128.078 121.300 -0.038 0.000 2.469 139 W HA 0.705 5.362 4.660 -0.006 0.000 0.320 139 W C -0.957 175.475 176.519 -0.144 0.000 1.086 139 W CA -0.691 56.571 57.345 -0.138 0.000 1.211 139 W CB 1.282 30.674 29.460 -0.115 0.000 1.298 139 W HN 0.158 nan 8.180 nan 0.000 0.525 140 L N 2.747 124.010 121.223 0.067 0.000 2.354 140 L HA 0.562 4.899 4.340 -0.005 0.000 0.264 140 L C -0.533 176.209 176.870 -0.213 0.000 1.008 140 L CA -0.831 54.023 54.840 0.024 0.000 0.819 140 L CB 1.722 43.831 42.059 0.084 0.000 1.339 140 L HN 0.413 nan 8.230 nan 0.000 0.420 141 H N -0.518 118.522 119.070 -0.049 0.000 2.946 141 H HA 0.430 4.983 4.556 -0.005 0.000 0.365 141 H C 0.108 175.465 175.328 0.049 0.000 1.197 141 H CA -0.719 55.268 56.048 -0.102 0.000 1.131 141 H CB 1.311 30.900 29.762 -0.288 0.000 1.849 141 H HN 0.416 nan 8.280 nan 0.000 0.555 142 N N -0.431 118.372 118.700 0.173 0.000 2.409 142 N HA -0.063 4.674 4.740 -0.005 0.000 0.179 142 N C 0.455 176.096 175.510 0.218 0.000 1.032 142 N CA 0.678 53.839 53.050 0.184 0.000 0.898 142 N CB 0.373 38.923 38.487 0.105 0.000 0.971 142 N HN 0.457 nan 8.380 nan 0.000 0.441 143 T N 0.676 115.268 114.554 0.064 0.000 2.944 143 T HA 0.211 4.559 4.350 -0.005 0.000 0.284 143 T C 0.677 175.118 174.700 -0.432 0.000 1.010 143 T CA -0.734 61.288 62.100 -0.130 0.000 1.025 143 T CB 0.797 69.559 68.868 -0.177 0.000 1.079 143 T HN 0.187 nan 8.240 nan 0.000 0.516 144 N N 1.308 119.610 118.700 -0.662 0.000 2.214 144 N HA 0.134 4.872 4.740 -0.005 0.000 0.214 144 N C -0.331 174.998 175.510 -0.301 0.000 1.132 144 N CA -0.305 52.267 53.050 -0.797 0.000 0.856 144 N CB 0.373 38.180 38.487 -1.134 0.000 1.020 144 N HN 0.308 nan 8.380 nan 0.000 0.509 145 K N 0.892 121.165 120.400 -0.211 0.000 3.271 145 K HA 0.347 4.664 4.320 -0.005 0.000 0.192 145 K C -0.586 175.887 176.600 -0.212 0.000 1.108 145 K CA -0.464 55.769 56.287 -0.090 0.000 0.902 145 K CB 1.118 33.564 32.500 -0.090 0.000 0.889 145 K HN 0.255 nan 8.250 nan 0.000 0.520 146 A N 0.736 123.321 122.820 -0.392 0.000 2.520 146 A HA 0.269 4.586 4.320 -0.005 0.000 0.245 146 A C 0.534 177.865 177.584 -0.421 0.000 1.072 146 A CA 0.407 51.956 52.037 -0.814 0.000 0.761 146 A CB 0.366 18.253 19.000 -1.855 0.000 1.004 146 A HN 0.346 nan 8.150 nan 0.000 0.499 147 S N 1.213 116.776 115.700 -0.228 0.000 2.823 147 S HA 0.587 5.054 4.470 -0.005 0.000 0.316 147 S C 0.990 175.657 174.600 0.113 0.000 1.116 147 S CA -0.077 58.116 58.200 -0.012 0.000 0.911 147 S CB 0.343 63.480 63.200 -0.106 0.000 1.276 147 S HN 0.993 nan 8.310 nan 0.000 0.565 148 W N 1.353 122.703 121.300 0.083 0.000 2.525 148 W HA 0.078 4.735 4.660 -0.004 0.000 0.259 148 W C -0.044 176.596 176.519 0.202 0.000 1.253 148 W CA 1.372 58.773 57.345 0.093 0.000 1.262 148 W CB -0.715 28.774 29.460 0.050 0.000 1.122 148 W HN 0.686 nan 8.180 nan 0.000 0.607 149 D N 0.400 120.396 120.400 -0.673 0.000 2.538 149 D HA 0.085 4.722 4.640 -0.005 0.000 0.231 149 D C -0.402 175.746 176.300 -0.253 0.000 1.229 149 D CA -0.299 53.373 54.000 -0.546 0.000 0.828 149 D CB -0.392 39.660 40.800 -1.247 0.000 1.035 149 D HN -0.216 nan 8.370 nan 0.000 0.495 150 S N 0.830 116.415 115.700 -0.191 0.000 2.400 150 S HA 0.566 5.033 4.470 -0.005 0.000 0.295 150 S C 0.358 174.880 174.600 -0.130 0.000 1.113 150 S CA -0.717 57.361 58.200 -0.203 0.000 1.064 150 S CB 0.749 63.698 63.200 -0.419 0.000 0.990 150 S HN 0.485 nan 8.310 nan 0.000 0.502 151 A N 5.919 128.725 122.820 -0.024 0.000 2.488 151 A HA 0.466 4.783 4.320 -0.005 0.000 0.249 151 A C -2.229 175.223 177.584 -0.219 0.000 1.083 151 A CA -1.206 50.846 52.037 0.026 0.000 0.768 151 A CB -0.338 18.801 19.000 0.232 0.000 1.017 151 A HN 0.417 nan 8.150 nan 0.000 0.496 152 P HA 0.105 nan 4.420 nan 0.000 0.271 152 P C 1.104 178.275 177.300 -0.214 0.000 1.233 152 P CA 0.376 62.898 63.100 -0.963 0.000 0.789 152 P CB 0.534 31.605 31.700 -1.049 0.000 0.951 153 T N -3.357 111.090 114.554 -0.177 0.000 3.040 153 T HA 0.169 4.516 4.350 -0.005 0.000 0.252 153 T C -0.152 174.680 174.700 0.220 0.000 1.064 153 T CA 0.397 62.552 62.100 0.092 0.000 1.110 153 T CB -0.304 68.608 68.868 0.073 0.000 0.921 153 T HN 0.338 nan 8.240 nan 0.000 0.480 154 D N -0.055 120.449 120.400 0.172 0.000 2.736 154 D HA 0.668 5.305 4.640 -0.005 0.000 0.223 154 D C -1.515 174.879 176.300 0.156 0.000 1.231 154 D CA -0.618 53.532 54.000 0.251 0.000 0.818 154 D CB 1.876 42.867 40.800 0.318 0.000 1.587 154 D HN 0.399 nan 8.370 nan 0.000 0.463 155 A N 1.346 124.231 122.820 0.108 0.000 2.355 155 A HA 0.809 5.126 4.320 -0.005 0.000 0.317 155 A C -1.019 176.597 177.584 0.053 0.000 1.094 155 A CA -0.572 51.355 52.037 -0.182 0.000 0.764 155 A CB 0.690 19.393 19.000 -0.496 0.000 1.230 155 A HN 0.562 nan 8.150 nan 0.000 0.448 156 I N 2.589 123.164 120.570 0.008 0.000 2.406 156 I HA 0.390 4.557 4.170 -0.005 0.000 0.290 156 I C -0.330 175.833 176.117 0.076 0.000 0.999 156 I CA -0.128 61.282 61.300 0.183 0.000 1.124 156 I CB 1.826 39.943 38.000 0.196 0.000 1.289 156 I HN 0.602 nan 8.210 nan 0.000 0.441 157 M N 6.984 126.712 119.600 0.213 0.000 2.436 157 M HA 0.582 5.060 4.480 -0.005 0.000 0.331 157 M C -0.880 175.645 176.300 0.376 0.000 1.135 157 M CA -0.535 54.923 55.300 0.264 0.000 0.987 157 M CB 2.535 35.380 32.600 0.408 0.000 1.687 157 M HN 0.393 nan 8.290 nan 0.000 0.445 158 I N 2.222 122.998 120.570 0.344 0.000 2.466 158 I HA 0.273 4.440 4.170 -0.005 0.000 0.279 158 I C -1.523 174.936 176.117 0.570 0.000 1.033 158 I CA -0.494 60.949 61.300 0.239 0.000 1.123 158 I CB 1.002 38.812 38.000 -0.316 0.000 1.237 158 I HN 0.609 nan 8.210 nan 0.000 0.460 159 W N 6.747 128.244 121.300 0.328 0.000 2.332 159 W HA 0.388 5.045 4.660 -0.005 0.000 0.306 159 W C 0.773 177.574 176.519 0.469 0.000 1.149 159 W CA -0.790 56.756 57.345 0.335 0.000 1.271 159 W CB 0.427 30.044 29.460 0.262 0.000 1.243 159 W HN 0.459 nan 8.180 nan 0.000 0.459 160 L N 2.438 124.035 121.223 0.623 0.000 2.446 160 L HA 0.086 4.423 4.340 -0.005 0.000 0.219 160 L C 0.843 178.017 176.870 0.506 0.000 1.116 160 L CA 0.595 55.783 54.840 0.579 0.000 0.844 160 L CB -0.181 42.256 42.059 0.629 0.000 0.970 160 L HN 0.385 nan 8.230 nan 0.000 0.457 161 N N 0.387 119.361 118.700 0.457 0.000 2.310 161 N HA 0.150 4.887 4.740 -0.005 0.000 0.292 161 N C -1.805 173.921 175.510 0.360 0.000 1.049 161 N CA -0.271 53.014 53.050 0.392 0.000 0.849 161 N CB 1.999 40.745 38.487 0.432 0.000 1.532 161 N HN -0.157 nan 8.380 nan 0.000 0.479 162 N N 1.604 120.491 118.700 0.312 0.000 2.448 162 N HA 0.376 5.113 4.740 -0.005 0.000 0.279 162 N C -1.760 173.783 175.510 0.055 0.000 1.025 162 N CA -0.081 53.142 53.050 0.289 0.000 0.898 162 N CB 1.108 39.818 38.487 0.371 0.000 1.303 162 N HN 0.322 nan 8.380 nan 0.000 0.495 163 T N 3.824 118.276 114.554 -0.169 0.000 2.977 163 T HA 0.345 4.693 4.350 -0.005 0.000 0.346 163 T C -0.011 174.524 174.700 -0.275 0.000 1.140 163 T CA -0.482 61.416 62.100 -0.337 0.000 1.040 163 T CB -0.081 68.263 68.868 -0.874 0.000 1.046 163 T HN 0.604 nan 8.240 nan 0.000 0.494 164 N N 0.330 118.947 118.700 -0.138 0.000 2.878 164 N HA -0.165 4.572 4.740 -0.005 0.000 0.247 164 N C 0.133 175.538 175.510 -0.175 0.000 1.021 164 N CA 1.156 54.131 53.050 -0.124 0.000 0.873 164 N CB -1.157 37.266 38.487 -0.108 0.000 1.128 164 N HN 0.729 nan 8.380 nan 0.000 0.571 165 A N -0.246 122.483 122.820 -0.152 0.000 2.352 165 A HA 0.944 5.261 4.320 -0.005 0.000 0.299 165 A C 0.658 178.196 177.584 -0.076 0.000 1.160 165 A CA 0.254 52.150 52.037 -0.236 0.000 0.933 165 A CB 1.524 20.384 19.000 -0.234 0.000 1.387 165 A HN 0.473 nan 8.150 nan 0.000 0.487 166 G N -0.875 107.888 108.800 -0.062 0.000 2.673 166 G HA2 0.618 4.575 3.960 -0.005 0.000 0.292 166 G HA3 0.618 4.575 3.960 -0.005 0.000 0.292 166 G C -3.218 171.626 174.900 -0.094 0.000 1.450 166 G CA -0.730 44.278 45.100 -0.154 0.000 0.837 166 G HN 0.646 nan 8.290 nan 0.000 0.505 167 P HA 0.617 nan 4.420 nan 0.000 0.281 167 P C -0.056 177.154 177.300 -0.149 0.000 1.281 167 P CA -0.263 62.653 63.100 -0.306 0.000 0.811 167 P CB 1.493 32.669 31.700 -0.873 0.000 1.154 168 A N -0.411 122.397 122.820 -0.020 0.000 2.371 168 A HA 0.594 4.912 4.320 -0.005 0.000 0.257 168 A C 0.808 178.387 177.584 -0.009 0.000 1.089 168 A CA 0.644 52.683 52.037 0.003 0.000 0.794 168 A CB -0.995 18.024 19.000 0.031 0.000 1.029 168 A HN 0.983 nan 8.150 nan 0.000 0.488 169 G N 0.205 109.014 108.800 0.015 0.000 2.615 169 G HA2 0.232 4.189 3.960 -0.005 0.000 0.218 169 G HA3 0.232 4.189 3.960 -0.005 0.000 0.218 169 G C 0.022 175.000 174.900 0.130 0.000 1.339 169 G CA 0.131 45.254 45.100 0.038 0.000 0.884 169 G HN 2.359 nan 8.290 nan 0.000 0.559 170 S N -1.193 114.587 115.700 0.133 0.000 2.532 170 S HA 0.627 5.094 4.470 -0.005 0.000 0.301 170 S C -0.478 174.203 174.600 0.136 0.000 1.083 170 S CA -0.323 57.975 58.200 0.163 0.000 1.025 170 S CB 2.105 65.343 63.200 0.065 0.000 1.056 170 S HN 1.725 nan 8.310 nan 0.000 0.494 171 Y N 2.892 123.145 120.300 -0.078 0.000 2.526 171 Y HA 0.317 4.864 4.550 -0.004 0.000 0.330 171 Y C 0.670 176.426 175.900 -0.241 0.000 1.156 171 Y CA 0.010 57.806 58.100 -0.506 0.000 1.419 171 Y CB 0.373 38.582 38.460 -0.418 0.000 1.250 171 Y HN 0.538 nan 8.280 nan 0.000 0.540 172 V N 4.405 123.802 119.914 -0.862 0.000 2.602 172 V HA 0.134 4.252 4.120 -0.005 0.000 0.235 172 V C -0.039 175.564 176.094 -0.818 0.000 1.087 172 V CA 1.186 63.164 62.300 -0.536 0.000 1.117 172 V CB -0.160 31.597 31.823 -0.109 0.000 0.820 172 V HN 0.861 nan 8.190 nan 0.000 0.490 173 E N -1.396 118.226 120.200 -0.965 0.000 2.417 173 E HA 0.257 4.604 4.350 -0.005 0.000 0.280 173 E C -1.666 174.811 176.600 -0.205 0.000 1.112 173 E CA -0.671 55.415 56.400 -0.523 0.000 0.863 173 E CB 1.366 30.969 29.700 -0.161 0.000 1.346 173 E HN 0.055 nan 8.360 nan 0.000 0.443 174 T N 1.036 115.629 114.554 0.066 0.000 2.795 174 T HA 0.551 4.899 4.350 -0.005 0.000 0.282 174 T C -0.252 174.512 174.700 0.107 0.000 0.980 174 T CA -0.444 61.749 62.100 0.155 0.000 1.012 174 T CB 1.087 70.070 68.868 0.192 0.000 0.936 174 T HN 0.568 nan 8.240 nan 0.000 0.457 175 V N 0.516 120.514 119.914 0.139 0.000 2.962 175 V HA 0.817 4.934 4.120 -0.005 0.000 0.313 175 V C -0.364 175.821 176.094 0.152 0.000 1.099 175 V CA -0.915 61.440 62.300 0.092 0.000 0.971 175 V CB 2.324 34.110 31.823 -0.062 0.000 1.028 175 V HN 0.727 nan 8.190 nan 0.000 0.430 176 S N 4.211 119.964 115.700 0.087 0.000 2.422 176 S HA 0.771 5.238 4.470 -0.005 0.000 0.308 176 S C -0.412 174.239 174.600 0.085 0.000 1.097 176 S CA -0.297 57.961 58.200 0.095 0.000 1.099 176 S CB 0.161 63.383 63.200 0.037 0.000 0.976 176 S HN 0.647 nan 8.310 nan 0.000 0.471 177 I N 1.486 122.179 120.570 0.206 0.000 2.569 177 I HA 0.476 4.643 4.170 -0.005 0.000 0.290 177 I C 0.860 177.090 176.117 0.189 0.000 1.088 177 I CA -0.629 60.667 61.300 -0.008 0.000 1.047 177 I CB 1.888 39.576 38.000 -0.520 0.000 1.237 177 I HN 0.806 nan 8.210 nan 0.000 0.421 178 G N 3.862 112.704 108.800 0.070 0.000 2.179 178 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.257 178 G HA3 -0.144 3.813 3.960 -0.005 0.000 0.257 178 G C 0.963 176.031 174.900 0.279 0.000 1.010 178 G CA 0.514 45.732 45.100 0.197 0.000 0.736 178 G HN 1.697 nan 8.290 nan 0.000 0.513 179 G N -1.775 107.112 108.800 0.146 0.000 2.157 179 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.248 179 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.248 179 G C 0.083 174.875 174.900 -0.180 0.000 0.979 179 G CA 0.894 45.988 45.100 -0.009 0.000 0.650 179 G HN 1.391 nan 8.290 nan 0.000 0.529 180 H N -0.257 118.830 119.070 0.029 0.000 2.747 180 H HA 0.600 5.154 4.556 -0.005 0.000 0.371 180 H C -0.622 174.461 175.328 -0.408 0.000 1.161 180 H CA -0.229 55.677 56.048 -0.238 0.000 1.167 180 H CB 2.008 31.511 29.762 -0.432 0.000 1.732 180 H HN 0.146 nan 8.280 nan 0.000 0.544 181 S N 1.478 116.951 115.700 -0.379 0.000 2.508 181 S HA 0.291 4.758 4.470 -0.005 0.000 0.284 181 S C -0.938 173.403 174.600 -0.432 0.000 1.192 181 S CA -0.754 57.283 58.200 -0.273 0.000 1.070 181 S CB 0.521 63.661 63.200 -0.101 0.000 1.004 181 S HN 0.361 nan 8.310 nan 0.000 0.493 182 W N 1.713 123.139 121.300 0.211 0.000 2.839 182 W HA 0.442 5.099 4.660 -0.004 0.000 0.334 182 W C -0.471 176.179 176.519 0.219 0.000 1.064 182 W CA -0.954 56.556 57.345 0.275 0.000 1.236 182 W CB 0.968 30.693 29.460 0.442 0.000 1.405 182 W HN 0.331 nan 8.180 nan 0.000 0.478 183 K N 2.107 122.771 120.400 0.441 0.000 2.297 183 K HA 0.452 4.769 4.320 -0.005 0.000 0.286 183 K C -0.511 176.253 176.600 0.274 0.000 1.053 183 K CA -0.574 55.938 56.287 0.376 0.000 0.940 183 K CB 1.135 33.875 32.500 0.401 0.000 1.019 183 K HN 0.216 nan 8.250 nan 0.000 0.475 184 V N 4.546 124.456 119.914 -0.006 0.000 2.427 184 V HA 0.311 4.428 4.120 -0.005 0.000 0.286 184 V C -0.835 175.068 176.094 -0.319 0.000 1.034 184 V CA -0.740 61.449 62.300 -0.184 0.000 0.893 184 V CB 0.265 31.993 31.823 -0.158 0.000 0.982 184 V HN 0.555 nan 8.190 nan 0.000 0.452 185 Y N 2.695 122.927 120.300 -0.113 0.000 2.499 185 Y HA 0.653 5.200 4.550 -0.005 0.000 0.347 185 Y C 0.029 175.884 175.900 -0.074 0.000 0.987 185 Y CA -1.021 57.042 58.100 -0.061 0.000 1.044 185 Y CB 2.085 40.502 38.460 -0.072 0.000 1.245 185 Y HN 0.490 nan 8.280 nan 0.000 0.461 186 K N 1.411 121.824 120.400 0.022 0.000 2.507 186 K HA 0.777 5.094 4.320 -0.005 0.000 0.252 186 K C -0.802 175.689 176.600 -0.181 0.000 0.943 186 K CA -0.408 55.769 56.287 -0.183 0.000 0.808 186 K CB 1.481 33.730 32.500 -0.418 0.000 1.142 186 K HN 0.933 nan 8.250 nan 0.000 0.426 187 G N 2.022 110.684 108.800 -0.231 0.000 2.975 187 G HA2 0.411 4.368 3.960 -0.005 0.000 0.291 187 G HA3 0.411 4.368 3.960 -0.005 0.000 0.291 187 G C -2.286 172.530 174.900 -0.139 0.000 1.334 187 G CA -0.592 44.423 45.100 -0.142 0.000 0.843 187 G HN 0.509 nan 8.290 nan 0.000 0.548 188 Y N 0.006 120.180 120.300 -0.210 0.000 2.396 188 Y HA 0.596 5.144 4.550 -0.005 0.000 0.332 188 Y C -1.119 174.637 175.900 -0.240 0.000 1.034 188 Y CA -1.207 56.757 58.100 -0.227 0.000 1.057 188 Y CB 1.609 39.949 38.460 -0.200 0.000 1.220 188 Y HN 0.336 nan 8.280 nan 0.000 0.440 189 I N 5.632 125.618 120.570 -0.973 0.000 2.312 189 I HA 0.168 4.336 4.170 -0.005 0.000 0.290 189 I C -0.356 174.975 176.117 -1.309 0.000 1.008 189 I CA -0.480 60.252 61.300 -0.946 0.000 1.226 189 I CB 1.072 38.491 38.000 -0.967 0.000 1.371 189 I HN 0.654 nan 8.210 nan 0.000 0.468 190 D N 5.956 125.926 120.400 -0.718 0.000 2.339 190 D HA 0.352 4.989 4.640 -0.005 0.000 0.241 190 D C 0.453 176.493 176.300 -0.433 0.000 1.183 190 D CA -0.147 53.578 54.000 -0.458 0.000 0.859 190 D CB 1.596 42.333 40.800 -0.106 0.000 1.067 190 D HN 0.640 nan 8.370 nan 0.000 0.484 191 A N 2.995 125.530 122.820 -0.475 0.000 2.423 191 A HA 0.572 4.890 4.320 -0.005 0.000 0.246 191 A C 0.941 178.458 177.584 -0.111 0.000 1.278 191 A CA 0.373 52.224 52.037 -0.310 0.000 0.903 191 A CB -0.433 18.355 19.000 -0.354 0.000 0.997 191 A HN 0.871 nan 8.150 nan 0.000 0.510 192 G N -2.080 106.669 108.800 -0.086 0.000 2.777 192 G HA2 0.393 4.350 3.960 -0.005 0.000 0.686 192 G HA3 0.393 4.350 3.960 -0.005 0.000 0.686 192 G C 1.007 175.906 174.900 -0.002 0.000 1.177 192 G CA 0.154 45.237 45.100 -0.027 0.000 0.775 192 G HN 2.077 nan 8.290 nan 0.000 0.613 193 G N -0.354 108.450 108.800 0.007 0.000 2.153 193 G HA2 0.337 4.295 3.960 -0.005 0.000 0.252 193 G HA3 0.337 4.295 3.960 -0.005 0.000 0.252 193 G C 1.890 176.803 174.900 0.022 0.000 0.994 193 G CA 1.093 46.203 45.100 0.017 0.000 0.698 193 G HN 3.184 nan 8.290 nan 0.000 0.521 194 G N -1.257 107.559 108.800 0.026 0.000 2.217 194 G HA2 -0.268 3.690 3.960 -0.005 0.000 0.246 194 G HA3 -0.268 3.690 3.960 -0.005 0.000 0.246 194 G C 0.454 175.392 174.900 0.062 0.000 0.990 194 G CA 1.037 46.162 45.100 0.042 0.000 0.627 194 G HN 1.064 nan 8.290 nan 0.000 0.522 195 K N 0.836 121.264 120.400 0.046 0.000 2.326 195 K HA 0.538 4.856 4.320 -0.005 0.000 0.275 195 K C 0.560 177.134 176.600 -0.043 0.000 1.018 195 K CA 0.615 56.940 56.287 0.063 0.000 0.962 195 K CB 1.109 33.667 32.500 0.097 0.000 0.953 195 K HN 1.073 nan 8.250 nan 0.000 0.475 196 G N 1.931 110.702 108.800 -0.048 0.000 2.358 196 G HA2 0.316 4.274 3.960 -0.005 0.000 0.301 196 G HA3 0.316 4.274 3.960 -0.005 0.000 0.301 196 G C -2.382 172.396 174.900 -0.204 0.000 1.539 196 G CA -1.196 43.585 45.100 -0.533 0.000 0.893 196 G HN 0.637 nan 8.290 nan 0.000 0.636 197 W N 0.403 121.475 121.300 -0.380 0.000 3.032 197 W HA 0.719 5.376 4.660 -0.005 0.000 0.335 197 W C -0.261 176.132 176.519 -0.210 0.000 1.154 197 W CA -1.464 55.795 57.345 -0.143 0.000 1.204 197 W CB 0.927 30.389 29.460 0.004 0.000 1.416 197 W HN 0.473 nan 8.180 nan 0.000 0.521 198 N N 1.209 120.011 118.700 0.171 0.000 2.441 198 N HA 0.187 4.924 4.740 -0.005 0.000 0.251 198 N C -1.113 174.291 175.510 -0.176 0.000 1.242 198 N CA -0.044 52.941 53.050 -0.109 0.000 0.898 198 N CB 1.810 40.141 38.487 -0.260 0.000 1.100 198 N HN 0.503 nan 8.380 nan 0.000 0.443 199 V N 3.072 122.743 119.914 -0.404 0.000 2.525 199 V HA 0.497 4.614 4.120 -0.005 0.000 0.299 199 V C -1.595 174.248 176.094 -0.418 0.000 1.034 199 V CA -0.681 61.477 62.300 -0.237 0.000 0.863 199 V CB 0.435 32.246 31.823 -0.019 0.000 0.999 199 V HN 0.445 nan 8.190 nan 0.000 0.423 200 F N 4.479 124.481 119.950 0.086 0.000 2.427 200 F HA 0.651 5.176 4.527 -0.004 0.000 0.348 200 F C 0.577 176.419 175.800 0.070 0.000 1.125 200 F CA -0.372 57.668 58.000 0.067 0.000 0.989 200 F CB 2.093 41.207 39.000 0.190 0.000 1.165 200 F HN 0.388 nan 8.300 nan 0.000 0.442 201 S N 3.474 119.238 115.700 0.106 0.000 2.454 201 S HA 0.647 5.115 4.470 -0.005 0.000 0.306 201 S C -1.059 173.486 174.600 -0.092 0.000 1.100 201 S CA -0.577 57.666 58.200 0.071 0.000 1.087 201 S CB 0.750 63.901 63.200 -0.082 0.000 1.019 201 S HN 0.319 nan 8.310 nan 0.000 0.480 202 F N 3.166 123.194 119.950 0.129 0.000 2.375 202 F HA 0.478 5.002 4.527 -0.005 0.000 0.361 202 F C -0.223 175.767 175.800 0.317 0.000 1.117 202 F CA -0.932 57.186 58.000 0.197 0.000 1.037 202 F CB 0.887 39.832 39.000 -0.091 0.000 1.192 202 F HN 0.300 nan 8.300 nan 0.000 0.452 203 I N 3.432 124.293 120.570 0.485 0.000 2.330 203 I HA 0.331 4.499 4.170 -0.005 0.000 0.289 203 I C 0.410 176.848 176.117 0.536 0.000 1.001 203 I CA -0.836 60.691 61.300 0.379 0.000 1.193 203 I CB 1.061 39.060 38.000 -0.002 0.000 1.345 203 I HN 0.587 nan 8.210 nan 0.000 0.461 204 R N 3.469 124.305 120.500 0.561 0.000 2.640 204 R HA 0.036 4.373 4.340 -0.005 0.000 0.270 204 R C 1.306 177.666 176.300 0.100 0.000 1.024 204 R CA 0.510 56.674 56.100 0.106 0.000 1.085 204 R CB 0.807 31.089 30.300 -0.031 0.000 0.963 204 R HN 0.831 nan 8.270 nan 0.000 0.426 205 T N 0.268 114.822 114.554 -0.001 0.000 3.035 205 T HA 0.088 4.435 4.350 -0.005 0.000 0.268 205 T C 0.550 175.276 174.700 0.043 0.000 1.109 205 T CA 0.636 62.759 62.100 0.040 0.000 1.119 205 T CB 0.202 69.078 68.868 0.014 0.000 0.900 205 T HN 0.543 nan 8.240 nan 0.000 0.503 206 A N 0.822 123.666 122.820 0.041 0.000 2.498 206 A HA 0.664 4.981 4.320 -0.005 0.000 0.298 206 A C -0.821 176.826 177.584 0.106 0.000 1.075 206 A CA -1.086 50.991 52.037 0.066 0.000 0.714 206 A CB 1.036 20.061 19.000 0.043 0.000 1.299 206 A HN 0.177 nan 8.150 nan 0.000 0.407 207 N N 0.724 119.504 118.700 0.134 0.000 2.479 207 N HA 0.437 5.175 4.740 -0.005 0.000 0.257 207 N C -0.260 175.352 175.510 0.170 0.000 1.232 207 N CA 0.533 53.697 53.050 0.189 0.000 0.920 207 N CB 1.144 39.748 38.487 0.195 0.000 1.105 207 N HN 0.657 nan 8.380 nan 0.000 0.444 208 T N -0.126 114.562 114.554 0.224 0.000 2.903 208 T HA 0.241 4.588 4.350 -0.005 0.000 0.299 208 T C 0.153 174.941 174.700 0.147 0.000 1.093 208 T CA -0.499 61.708 62.100 0.177 0.000 1.002 208 T CB 0.987 69.984 68.868 0.214 0.000 1.127 208 T HN 0.372 nan 8.240 nan 0.000 0.488 209 Q N 1.112 120.886 119.800 -0.043 0.000 2.319 209 Q HA 0.308 4.645 4.340 -0.005 0.000 0.202 209 Q C 0.045 175.928 176.000 -0.195 0.000 0.896 209 Q CA -0.111 55.447 55.803 -0.409 0.000 0.942 209 Q CB 0.784 29.296 28.738 -0.378 0.000 1.083 209 Q HN 0.441 nan 8.270 nan 0.000 0.510 210 S N -0.690 115.055 115.700 0.075 0.000 2.537 210 S HA 0.779 5.246 4.470 -0.005 0.000 0.270 210 S C -1.962 172.778 174.600 0.232 0.000 1.142 210 S CA -0.455 57.833 58.200 0.148 0.000 0.870 210 S CB 1.833 65.085 63.200 0.086 0.000 1.112 210 S HN 0.154 nan 8.310 nan 0.000 0.466 211 A N 2.971 125.933 122.820 0.236 0.000 2.589 211 A HA 0.760 5.077 4.320 -0.005 0.000 0.296 211 A C -1.682 176.024 177.584 0.204 0.000 1.062 211 A CA -0.897 51.294 52.037 0.256 0.000 0.686 211 A CB 1.371 20.514 19.000 0.237 0.000 1.282 211 A HN 0.765 nan 8.150 nan 0.000 0.404 212 N N 0.582 119.409 118.700 0.213 0.000 2.524 212 N HA 0.638 5.375 4.740 -0.005 0.000 0.261 212 N C -1.230 174.374 175.510 0.156 0.000 0.998 212 N CA -0.170 52.966 53.050 0.143 0.000 0.915 212 N CB 1.457 40.018 38.487 0.124 0.000 1.187 212 N HN 0.565 nan 8.380 nan 0.000 0.507 213 L N 1.102 122.373 121.223 0.079 0.000 2.341 213 L HA 0.588 4.925 4.340 -0.005 0.000 0.267 213 L C -0.452 176.437 176.870 0.031 0.000 1.009 213 L CA -1.071 53.823 54.840 0.089 0.000 0.819 213 L CB 1.804 43.856 42.059 -0.012 0.000 1.323 213 L HN 0.417 nan 8.230 nan 0.000 0.425 214 N N 1.639 120.394 118.700 0.091 0.000 2.476 214 N HA 0.262 5.000 4.740 -0.005 0.000 0.257 214 N C 0.627 176.198 175.510 0.103 0.000 0.970 214 N CA -0.487 52.595 53.050 0.052 0.000 0.938 214 N CB 1.208 39.720 38.487 0.042 0.000 1.144 214 N HN 0.492 nan 8.380 nan 0.000 0.500 215 I N 2.744 123.329 120.570 0.026 0.000 2.423 215 I HA -0.195 3.972 4.170 -0.005 0.000 0.254 215 I C 2.207 178.388 176.117 0.106 0.000 1.151 215 I CA 0.858 62.178 61.300 0.033 0.000 1.421 215 I CB -0.674 37.300 38.000 -0.044 0.000 1.079 215 I HN 0.646 nan 8.210 nan 0.000 0.431 216 R N 0.933 121.470 120.500 0.063 0.000 2.120 216 R HA -0.188 4.149 4.340 -0.005 0.000 0.234 216 R C 1.690 177.993 176.300 0.006 0.000 1.123 216 R CA 1.482 57.602 56.100 0.034 0.000 0.975 216 R CB -0.011 30.298 30.300 0.015 0.000 0.866 216 R HN 0.316 nan 8.270 nan 0.000 0.446 217 D N -0.291 120.097 120.400 -0.020 0.000 2.144 217 D HA -0.170 4.468 4.640 -0.005 0.000 0.199 217 D C 1.560 177.679 176.300 -0.302 0.000 0.984 217 D CA 1.266 55.160 54.000 -0.176 0.000 0.834 217 D CB -0.230 40.392 40.800 -0.297 0.000 0.955 217 D HN 0.239 nan 8.370 nan 0.000 0.465 218 F N 0.930 120.743 119.950 -0.229 0.000 2.187 218 F HA -0.081 4.443 4.527 -0.005 0.000 0.295 218 F C 2.721 178.462 175.800 -0.098 0.000 1.091 218 F CA 1.293 59.087 58.000 -0.345 0.000 1.308 218 F CB -1.031 37.561 39.000 -0.679 0.000 1.030 218 F HN -0.039 nan 8.300 nan 0.000 0.487 219 T N -2.160 112.451 114.554 0.094 0.000 2.821 219 T HA -0.144 4.203 4.350 -0.005 0.000 0.267 219 T C 1.789 176.500 174.700 0.017 0.000 1.046 219 T CA 1.399 63.531 62.100 0.054 0.000 1.139 219 T CB -0.541 68.351 68.868 0.040 0.000 0.871 219 T HN 0.071 nan 8.240 nan 0.000 0.454 220 N N 0.833 119.536 118.700 0.005 0.000 2.166 220 N HA -0.061 4.676 4.740 -0.005 0.000 0.186 220 N C 1.466 176.971 175.510 -0.009 0.000 1.019 220 N CA 1.361 54.400 53.050 -0.017 0.000 0.856 220 N CB -0.701 37.771 38.487 -0.026 0.000 0.993 220 N HN 0.657 nan 8.380 nan 0.000 0.426 221 Y N 1.472 121.708 120.300 -0.107 0.000 2.145 221 Y HA -0.106 4.442 4.550 -0.004 0.000 0.286 221 Y C 2.077 177.921 175.900 -0.094 0.000 1.145 221 Y CA 1.464 59.508 58.100 -0.093 0.000 1.148 221 Y CB -0.505 37.915 38.460 -0.068 0.000 0.981 221 Y HN -0.023 nan 8.280 nan 0.000 0.507 222 L N -0.165 120.999 121.223 -0.098 0.000 2.083 222 L HA -0.178 4.159 4.340 -0.005 0.000 0.209 222 L C 2.762 179.469 176.870 -0.270 0.000 1.083 222 L CA 1.167 55.846 54.840 -0.269 0.000 0.752 222 L CB -0.910 41.032 42.059 -0.195 0.000 0.899 222 L HN 0.394 nan 8.230 nan 0.000 0.433 223 A N -0.347 122.374 122.820 -0.164 0.000 1.843 223 A HA -0.138 4.180 4.320 -0.005 0.000 0.213 223 A C 1.919 179.407 177.584 -0.160 0.000 1.202 223 A CA 1.539 53.501 52.037 -0.124 0.000 0.607 223 A CB -0.329 18.628 19.000 -0.071 0.000 0.847 223 A HN 0.300 nan 8.150 nan 0.000 0.445 224 D N -1.167 119.139 120.400 -0.157 0.000 2.216 224 D HA 0.029 4.667 4.640 -0.005 0.000 0.208 224 D C 2.117 178.297 176.300 -0.199 0.000 0.960 224 D CA 1.266 55.181 54.000 -0.142 0.000 0.861 224 D CB -0.014 40.729 40.800 -0.095 0.000 0.985 224 D HN 0.326 nan 8.370 nan 0.000 0.493 225 S N -0.350 115.181 115.700 -0.281 0.000 2.388 225 S HA -0.019 4.448 4.470 -0.005 0.000 0.223 225 S C 1.563 175.851 174.600 -0.520 0.000 1.034 225 S CA 0.730 58.724 58.200 -0.343 0.000 0.963 225 S CB 0.263 63.267 63.200 -0.326 0.000 0.827 225 S HN -0.017 nan 8.310 nan 0.000 0.481 226 K N 0.404 120.349 120.400 -0.760 0.000 2.354 226 K HA 0.291 4.608 4.320 -0.005 0.000 0.194 226 K C -0.100 175.949 176.600 -0.919 0.000 1.038 226 K CA 0.183 55.807 56.287 -1.105 0.000 1.052 226 K CB 0.014 31.422 32.500 -1.821 0.000 0.861 226 K HN 0.233 nan 8.250 nan 0.000 0.535 227 Q N -0.834 118.677 119.800 -0.483 0.000 2.468 227 Q HA -0.179 4.158 4.340 -0.005 0.000 0.289 227 Q C -0.316 175.687 176.000 0.005 0.000 1.299 227 Q CA 0.691 56.366 55.803 -0.213 0.000 0.838 227 Q CB -2.057 26.591 28.738 -0.150 0.000 1.195 227 Q HN 0.349 nan 8.270 nan 0.000 0.456 228 W N -0.784 120.456 121.300 -0.101 0.000 3.008 228 W HA 0.558 5.215 4.660 -0.005 0.000 0.355 228 W C -0.156 176.361 176.519 -0.004 0.000 1.095 228 W CA -0.410 56.922 57.345 -0.022 0.000 1.738 228 W CB 0.658 30.093 29.460 -0.041 0.000 1.091 228 W HN 0.251 nan 8.180 nan 0.000 0.574 229 L N 0.381 121.683 121.223 0.132 0.000 2.505 229 L HA 0.417 4.755 4.340 -0.005 0.000 0.266 229 L C -0.125 176.770 176.870 0.042 0.000 0.954 229 L CA -0.452 54.439 54.840 0.084 0.000 0.852 229 L CB 1.795 43.849 42.059 -0.008 0.000 1.282 229 L HN -0.249 nan 8.230 nan 0.000 0.403 230 S N 3.079 118.810 115.700 0.052 0.000 2.545 230 S HA 0.306 4.773 4.470 -0.005 0.000 0.275 230 S C 0.876 175.470 174.600 -0.010 0.000 1.299 230 S CA -0.251 57.960 58.200 0.018 0.000 1.048 230 S CB 0.619 63.835 63.200 0.027 0.000 0.938 230 S HN 0.724 nan 8.310 nan 0.000 0.496 231 K N 2.241 122.621 120.400 -0.033 0.000 2.525 231 K HA -0.016 4.301 4.320 -0.005 0.000 0.192 231 K C 1.740 178.277 176.600 -0.105 0.000 1.029 231 K CA 0.913 57.163 56.287 -0.062 0.000 1.029 231 K CB -0.263 32.202 32.500 -0.058 0.000 0.814 231 K HN 0.856 nan 8.250 nan 0.000 0.503 232 T N -1.191 113.311 114.554 -0.088 0.000 3.035 232 T HA -0.007 4.340 4.350 -0.005 0.000 0.268 232 T C 0.880 175.459 174.700 -0.201 0.000 1.109 232 T CA 0.322 62.346 62.100 -0.126 0.000 1.119 232 T CB 0.080 68.918 68.868 -0.051 0.000 0.900 232 T HN -0.117 nan 8.240 nan 0.000 0.503 233 K N 1.492 121.820 120.400 -0.121 0.000 2.319 233 K HA 0.242 4.559 4.320 -0.005 0.000 0.265 233 K C -0.845 175.643 176.600 -0.188 0.000 1.000 233 K CA -0.099 56.154 56.287 -0.057 0.000 0.943 233 K CB 0.307 32.826 32.500 0.031 0.000 0.950 233 K HN 0.385 nan 8.250 nan 0.000 0.485 234 Y N -0.086 120.243 120.300 0.048 0.000 2.360 234 Y HA 0.163 4.710 4.550 -0.004 0.000 0.337 234 Y C 0.351 176.303 175.900 0.086 0.000 1.039 234 Y CA -0.870 57.265 58.100 0.058 0.000 1.109 234 Y CB 1.412 39.895 38.460 0.038 0.000 1.201 234 Y HN 0.116 nan 8.280 nan 0.000 0.458 235 V N 3.204 123.269 119.914 0.252 0.000 2.470 235 V HA 0.036 4.153 4.120 -0.005 0.000 0.276 235 V C 0.349 176.599 176.094 0.259 0.000 1.040 235 V CA 0.401 62.833 62.300 0.220 0.000 1.008 235 V CB 0.931 32.893 31.823 0.231 0.000 0.990 235 V HN 0.995 nan 8.190 nan 0.000 0.477 236 S N 2.450 118.252 115.700 0.171 0.000 2.497 236 S HA 0.179 4.647 4.470 -0.005 0.000 0.221 236 S C 0.480 175.133 174.600 0.088 0.000 1.037 236 S CA -0.016 58.342 58.200 0.263 0.000 0.920 236 S CB 0.378 63.698 63.200 0.201 0.000 0.800 236 S HN 0.758 nan 8.310 nan 0.000 0.505 237 S N 0.440 116.003 115.700 -0.228 0.000 2.537 237 S HA 0.542 5.009 4.470 -0.005 0.000 0.271 237 S C -1.271 173.128 174.600 -0.336 0.000 1.148 237 S CA -0.743 57.320 58.200 -0.229 0.000 0.868 237 S CB 2.198 65.632 63.200 0.390 0.000 1.115 237 S HN -0.010 nan 8.310 nan 0.000 0.461 238 V N 2.340 122.124 119.914 -0.215 0.000 2.483 238 V HA 0.512 4.629 4.120 -0.005 0.000 0.297 238 V C -0.530 175.773 176.094 0.348 0.000 1.027 238 V CA -0.511 61.868 62.300 0.132 0.000 0.855 238 V CB 1.595 33.563 31.823 0.241 0.000 0.995 238 V HN 0.918 nan 8.190 nan 0.000 0.424 239 E N 3.802 124.228 120.200 0.376 0.000 2.277 239 E HA 0.660 5.007 4.350 -0.005 0.000 0.266 239 E C -1.573 175.262 176.600 0.391 0.000 0.901 239 E CA -0.734 55.874 56.400 0.348 0.000 0.782 239 E CB 3.282 33.179 29.700 0.329 0.000 1.228 239 E HN 0.518 nan 8.360 nan 0.000 0.424 240 F N 0.558 120.487 119.950 -0.035 0.000 2.557 240 F HA 0.664 5.188 4.527 -0.005 0.000 0.316 240 F C -0.320 175.261 175.800 -0.365 0.000 1.141 240 F CA -0.053 57.786 58.000 -0.268 0.000 0.922 240 F CB 1.788 40.517 39.000 -0.451 0.000 1.194 240 F HN 0.575 nan 8.300 nan 0.000 0.443 241 G N 1.729 109.864 108.800 -1.108 0.000 2.561 241 G HA2 0.490 4.448 3.960 -0.005 0.000 0.310 241 G HA3 0.490 4.448 3.960 -0.005 0.000 0.310 241 G C -1.602 172.875 174.900 -0.705 0.000 1.292 241 G CA -0.385 44.133 45.100 -0.970 0.000 0.811 241 G HN 0.738 nan 8.290 nan 0.000 0.482 242 T N -0.972 113.318 114.554 -0.441 0.000 2.809 242 T HA 0.626 4.973 4.350 -0.005 0.000 0.296 242 T C -0.493 174.017 174.700 -0.317 0.000 1.015 242 T CA -0.524 61.393 62.100 -0.305 0.000 0.954 242 T CB 1.713 70.437 68.868 -0.240 0.000 0.950 242 T HN 0.427 nan 8.240 nan 0.000 0.450 243 E N 2.294 122.350 120.200 -0.239 0.000 2.324 243 E HA 0.382 4.729 4.350 -0.005 0.000 0.271 243 E C -0.534 175.728 176.600 -0.563 0.000 1.028 243 E CA -0.572 55.572 56.400 -0.426 0.000 0.890 243 E CB 1.175 30.551 29.700 -0.540 0.000 1.004 243 E HN 0.466 nan 8.360 nan 0.000 0.431 244 V N 4.842 124.281 119.914 -0.792 0.000 2.384 244 V HA 0.144 4.261 4.120 -0.005 0.000 0.287 244 V C -0.071 175.558 176.094 -0.776 0.000 1.020 244 V CA -0.339 61.555 62.300 -0.677 0.000 0.850 244 V CB 0.856 32.142 31.823 -0.896 0.000 0.987 244 V HN 0.670 nan 8.190 nan 0.000 0.436 245 F N 2.388 122.171 119.950 -0.278 0.000 2.317 245 F HA 0.569 5.093 4.527 -0.005 0.000 0.290 245 F C 1.420 177.144 175.800 -0.127 0.000 1.075 245 F CA 0.762 58.624 58.000 -0.229 0.000 1.380 245 F CB 0.247 39.167 39.000 -0.133 0.000 1.093 245 F HN 0.645 nan 8.300 nan 0.000 0.524 246 G N -1.427 107.492 108.800 0.198 0.000 2.579 246 G HA2 0.506 4.463 3.960 -0.005 0.000 0.292 246 G HA3 0.506 4.463 3.960 -0.005 0.000 0.292 246 G C -0.668 174.416 174.900 0.307 0.000 1.484 246 G CA -0.134 45.099 45.100 0.221 0.000 0.813 246 G HN 0.592 nan 8.290 nan 0.000 0.515 247 G N -1.523 107.458 108.800 0.301 0.000 2.498 247 G HA2 0.473 4.430 3.960 -0.005 0.000 0.651 247 G HA3 0.473 4.430 3.960 -0.005 0.000 0.651 247 G C -0.421 174.665 174.900 0.310 0.000 1.284 247 G CA 0.561 45.833 45.100 0.287 0.000 0.950 247 G HN 1.869 nan 8.290 nan 0.000 0.511 248 T N -0.824 113.794 114.554 0.106 0.000 2.900 248 T HA 0.968 5.315 4.350 -0.005 0.000 0.295 248 T C 0.452 174.849 174.700 -0.505 0.000 1.044 248 T CA 1.192 63.156 62.100 -0.226 0.000 0.995 248 T CB 1.305 70.043 68.868 -0.218 0.000 1.072 248 T HN 2.605 nan 8.240 nan 0.000 0.473 249 G N 2.211 110.323 108.800 -1.147 0.000 2.360 249 G HA2 0.525 4.482 3.960 -0.005 0.000 0.276 249 G HA3 0.525 4.482 3.960 -0.005 0.000 0.276 249 G C -1.984 172.015 174.900 -1.502 0.000 1.256 249 G CA -0.154 44.278 45.100 -1.113 0.000 0.890 249 G HN 0.982 nan 8.290 nan 0.000 0.486 250 Q N -1.377 117.731 119.800 -1.154 0.000 2.522 250 Q HA 0.754 5.092 4.340 -0.005 0.000 0.285 250 Q C -1.847 173.962 176.000 -0.318 0.000 0.982 250 Q CA -0.969 54.438 55.803 -0.661 0.000 0.805 250 Q CB 2.453 31.034 28.738 -0.261 0.000 1.457 250 Q HN 0.936 nan 8.270 nan 0.000 0.394 251 I N 1.188 121.659 120.570 -0.164 0.000 2.646 251 I HA 0.562 4.729 4.170 -0.005 0.000 0.299 251 I C -1.693 174.275 176.117 -0.248 0.000 1.036 251 I CA -0.876 60.299 61.300 -0.208 0.000 1.074 251 I CB 2.274 40.016 38.000 -0.430 0.000 1.258 251 I HN 0.908 nan 8.210 nan 0.000 0.430 252 N N 6.054 124.681 118.700 -0.123 0.000 2.296 252 N HA 0.549 5.286 4.740 -0.005 0.000 0.294 252 N C -1.744 173.720 175.510 -0.078 0.000 1.033 252 N CA -0.516 52.476 53.050 -0.097 0.000 0.839 252 N CB 1.640 40.138 38.487 0.019 0.000 1.395 252 N HN 0.468 nan 8.380 nan 0.000 0.479 253 I N 2.440 122.924 120.570 -0.144 0.000 2.378 253 I HA 0.230 4.397 4.170 -0.005 0.000 0.291 253 I C 0.653 176.752 176.117 -0.031 0.000 0.992 253 I CA -0.413 60.850 61.300 -0.060 0.000 1.154 253 I CB 1.867 39.787 38.000 -0.134 0.000 1.315 253 I HN 0.752 nan 8.210 nan 0.000 0.448 254 S N 3.151 118.868 115.700 0.028 0.000 2.512 254 S HA 0.242 4.709 4.470 -0.005 0.000 0.216 254 S C 0.280 174.919 174.600 0.066 0.000 1.006 254 S CA -0.231 57.987 58.200 0.030 0.000 0.915 254 S CB 0.018 63.232 63.200 0.024 0.000 0.824 254 S HN 0.675 nan 8.310 nan 0.000 0.497 255 N N 0.107 118.871 118.700 0.107 0.000 2.371 255 N HA 0.413 5.150 4.740 -0.005 0.000 0.280 255 N C -2.340 173.320 175.510 0.251 0.000 1.084 255 N CA -0.475 52.663 53.050 0.147 0.000 0.892 255 N CB 1.704 40.254 38.487 0.104 0.000 1.653 255 N HN 0.449 nan 8.380 nan 0.000 0.480 256 W N 3.486 124.805 121.300 0.033 0.000 3.624 256 W HA 0.438 5.095 4.660 -0.004 0.000 0.312 256 W C -2.030 174.517 176.519 0.046 0.000 1.203 256 W CA -0.424 56.925 57.345 0.008 0.000 1.225 256 W CB 1.723 31.187 29.460 0.006 0.000 1.321 256 W HN 0.651 nan 8.180 nan 0.000 0.506 257 D N 3.498 123.346 120.400 -0.921 0.000 2.803 257 D HA 0.541 5.179 4.640 -0.005 0.000 0.218 257 D C -2.030 173.762 176.300 -0.848 0.000 1.245 257 D CA -0.266 53.301 54.000 -0.722 0.000 0.821 257 D CB 2.542 43.211 40.800 -0.220 0.000 1.626 257 D HN 0.060 nan 8.370 nan 0.000 0.487 258 V N 2.237 121.890 119.914 -0.436 0.000 2.569 258 V HA 0.708 4.825 4.120 -0.005 0.000 0.301 258 V C -0.452 175.656 176.094 0.023 0.000 1.044 258 V CA -0.640 61.572 62.300 -0.148 0.000 0.874 258 V CB 1.679 33.530 31.823 0.047 0.000 1.002 258 V HN 0.760 nan 8.190 nan 0.000 0.424 259 T N 1.237 115.775 114.554 -0.027 0.000 2.921 259 T HA 0.729 5.077 4.350 -0.005 0.000 0.297 259 T C -0.860 173.792 174.700 -0.079 0.000 1.013 259 T CA -0.725 61.345 62.100 -0.050 0.000 0.990 259 T CB 1.699 70.543 68.868 -0.040 0.000 1.023 259 T HN 0.266 nan 8.240 nan 0.000 0.447 260 V N 4.784 124.607 119.914 -0.152 0.000 2.383 260 V HA 0.598 4.715 4.120 -0.005 0.000 0.275 260 V C 0.237 176.265 176.094 -0.110 0.000 1.036 260 V CA -0.692 61.510 62.300 -0.163 0.000 0.889 260 V CB 0.595 32.226 31.823 -0.319 0.000 0.985 260 V HN 0.813 nan 8.190 nan 0.000 0.459 261 R N 0.000 120.459 120.500 -0.069 0.000 2.786 261 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 261 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 261 R CB 0.000 30.279 30.300 -0.034 0.000 0.687 261 R HN 0.000 nan 8.270 nan 0.000 0.535