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 1juv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKLVFRYSP TKTVDGFNEL AFGLGDGLPW GRVKKDLQNF KARTEGTIMI DATA SEQUENCE MGAKTFQSLP TLLPGRSHIV VCDLARDYPV TKDGDLAHFY ITWEQYITYI DATA SEQUENCE SGGEIQVSSP NAPFETMLDQ NSKVSVIGGP ALLYAALPYA DEVVVSRIVK DATA SEQUENCE RHRVNSTVQL DASFLDDISK REMVETHWYK IDEVTTLTES VYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 I N 4.351 124.976 120.570 0.092 0.000 2.389 2 I HA 0.453 4.623 4.170 -0.000 0.000 0.288 2 I C -0.274 175.921 176.117 0.130 0.000 0.999 2 I CA -0.530 60.846 61.300 0.126 0.000 1.129 2 I CB 1.915 39.983 38.000 0.114 0.000 1.288 2 I HN 0.552 nan 8.210 nan 0.000 0.444 3 K N 7.591 128.074 120.400 0.138 0.000 2.292 3 K HA 0.622 4.942 4.320 -0.000 0.000 0.257 3 K C -1.417 175.294 176.600 0.186 0.000 0.940 3 K CA -0.630 55.741 56.287 0.140 0.000 0.811 3 K CB 1.648 34.205 32.500 0.095 0.000 1.120 3 K HN 0.565 nan 8.250 nan 0.000 0.428 4 L N 3.991 125.359 121.223 0.241 0.000 2.307 4 L HA 0.491 4.831 4.340 -0.000 0.000 0.282 4 L C -0.680 176.394 176.870 0.340 0.000 1.051 4 L CA -1.179 53.869 54.840 0.346 0.000 0.804 4 L CB 1.728 44.071 42.059 0.473 0.000 1.197 4 L HN 0.332 nan 8.230 nan 0.000 0.431 5 V N 4.480 124.611 119.914 0.361 0.000 2.398 5 V HA 0.465 4.585 4.120 -0.000 0.000 0.282 5 V C -0.612 175.764 176.094 0.469 0.000 1.014 5 V CA -0.485 61.973 62.300 0.263 0.000 0.838 5 V CB 1.003 32.845 31.823 0.031 0.000 1.018 5 V HN 0.640 nan 8.190 nan 0.000 0.432 6 F N 2.960 123.117 119.950 0.346 0.000 2.685 6 F HA 0.950 5.477 4.527 -0.000 0.000 0.315 6 F C -0.763 175.276 175.800 0.399 0.000 1.126 6 F CA -1.296 56.961 58.000 0.428 0.000 0.950 6 F CB 1.778 41.131 39.000 0.588 0.000 1.360 6 F HN 0.242 nan 8.300 nan 0.000 0.469 7 R N 0.618 121.397 120.500 0.466 0.000 2.836 7 R HA 0.734 5.074 4.340 -0.000 0.000 0.269 7 R C -1.873 174.798 176.300 0.619 0.000 1.010 7 R CA -0.999 55.260 56.100 0.266 0.000 0.930 7 R CB 2.464 32.812 30.300 0.080 0.000 1.218 7 R HN 0.897 nan 8.270 nan 0.000 0.473 8 Y N -2.845 117.563 120.300 0.181 0.000 2.689 8 Y HA 0.687 5.237 4.550 -0.000 0.000 0.333 8 Y C -1.381 174.566 175.900 0.079 0.000 1.208 8 Y CA -1.069 57.266 58.100 0.390 0.000 1.055 8 Y CB 1.882 40.670 38.460 0.548 0.000 1.304 8 Y HN 0.452 nan 8.280 nan 0.000 0.455 9 S N 3.393 119.257 115.700 0.274 0.000 2.756 9 S HA 0.535 5.005 4.470 -0.000 0.000 0.303 9 S C -3.161 171.605 174.600 0.276 0.000 1.135 9 S CA -1.684 56.560 58.200 0.074 0.000 1.066 9 S CB 1.245 64.617 63.200 0.287 0.000 1.008 9 S HN 0.513 nan 8.310 nan 0.000 0.482 10 P HA 0.248 nan 4.420 nan 0.000 0.276 10 P C -0.358 177.060 177.300 0.196 0.000 1.264 10 P CA 0.073 63.349 63.100 0.293 0.000 0.769 10 P CB 1.191 33.060 31.700 0.281 0.000 0.840 11 T N 2.611 117.288 114.554 0.204 0.000 2.669 11 T HA 0.455 4.805 4.350 -0.000 0.000 0.283 11 T C -1.206 173.586 174.700 0.153 0.000 1.019 11 T CA -0.639 61.560 62.100 0.165 0.000 1.039 11 T CB 1.202 70.176 68.868 0.177 0.000 1.374 11 T HN 0.153 nan 8.240 nan 0.000 0.523 12 K N 1.896 122.378 120.400 0.137 0.000 2.318 12 K HA 0.495 4.814 4.320 -0.000 0.000 0.249 12 K C 0.067 176.752 176.600 0.141 0.000 0.942 12 K CA -0.609 55.756 56.287 0.130 0.000 0.808 12 K CB 1.738 34.294 32.500 0.093 0.000 1.189 12 K HN 0.925 nan 8.250 nan 0.000 0.428 13 T N -2.875 111.781 114.554 0.169 0.000 2.770 13 T HA 0.111 4.461 4.350 -0.000 0.000 0.281 13 T C 1.685 176.471 174.700 0.143 0.000 0.981 13 T CA -0.310 61.892 62.100 0.171 0.000 0.955 13 T CB 0.404 69.411 68.868 0.231 0.000 1.060 13 T HN 0.297 nan 8.240 nan 0.000 0.531 14 V N -1.390 118.601 119.914 0.128 0.000 2.469 14 V HA -0.075 4.045 4.120 -0.000 0.000 0.251 14 V C 1.383 177.537 176.094 0.100 0.000 1.064 14 V CA 1.772 64.132 62.300 0.100 0.000 1.066 14 V CB -0.948 30.926 31.823 0.086 0.000 0.667 14 V HN 0.802 nan 8.190 nan 0.000 0.461 15 D N 0.671 121.162 120.400 0.153 0.000 2.325 15 D HA 0.294 4.934 4.640 -0.000 0.000 0.225 15 D C 1.750 178.022 176.300 -0.047 0.000 1.096 15 D CA 0.959 55.032 54.000 0.121 0.000 0.844 15 D CB 0.466 41.442 40.800 0.292 0.000 0.925 15 D HN 0.754 nan 8.370 nan 0.000 0.513 16 G N 0.661 109.454 108.800 -0.011 0.000 2.159 16 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.256 16 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.256 16 G C 0.168 174.964 174.900 -0.173 0.000 0.977 16 G CA -0.371 44.665 45.100 -0.106 0.000 0.652 16 G HN 0.262 nan 8.290 nan 0.000 0.531 17 F N 1.266 121.247 119.950 0.052 0.000 2.382 17 F HA 0.436 4.963 4.527 -0.000 0.000 0.331 17 F C 1.058 176.898 175.800 0.066 0.000 1.121 17 F CA -0.731 57.301 58.000 0.053 0.000 1.183 17 F CB 0.613 39.642 39.000 0.049 0.000 1.207 17 F HN -0.066 nan 8.300 nan 0.000 0.555 18 N N 2.319 121.174 118.700 0.259 0.000 2.518 18 N HA 0.258 4.998 4.740 -0.000 0.000 0.283 18 N C -0.840 174.786 175.510 0.194 0.000 1.119 18 N CA -0.270 52.894 53.050 0.191 0.000 0.983 18 N CB 1.390 39.969 38.487 0.154 0.000 1.139 18 N HN 0.699 nan 8.380 nan 0.000 0.465 19 E N 0.333 120.645 120.200 0.188 0.000 2.392 19 E HA 0.340 4.690 4.350 -0.000 0.000 0.279 19 E C -1.477 175.262 176.600 0.231 0.000 0.964 19 E CA -0.777 55.735 56.400 0.186 0.000 0.777 19 E CB 0.970 30.772 29.700 0.170 0.000 1.249 19 E HN 0.285 nan 8.360 nan 0.000 0.449 20 L N 1.979 123.352 121.223 0.249 0.000 2.297 20 L HA 0.549 4.889 4.340 -0.000 0.000 0.277 20 L C 0.077 177.191 176.870 0.407 0.000 1.040 20 L CA -0.863 54.193 54.840 0.359 0.000 0.867 20 L CB 1.078 43.301 42.059 0.274 0.000 1.244 20 L HN 0.700 nan 8.230 nan 0.000 0.433 21 A N 2.101 125.174 122.820 0.421 0.000 2.524 21 A HA 0.175 4.495 4.320 -0.000 0.000 0.250 21 A C 0.169 178.096 177.584 0.572 0.000 1.078 21 A CA 0.257 52.537 52.037 0.406 0.000 0.761 21 A CB 0.087 19.291 19.000 0.341 0.000 1.012 21 A HN 0.750 nan 8.150 nan 0.000 0.500 22 F N 2.234 122.361 119.950 0.295 0.000 2.531 22 F HA 0.481 5.008 4.527 -0.000 0.000 0.273 22 F C 1.011 176.884 175.800 0.122 0.000 0.960 22 F CA 0.708 58.898 58.000 0.316 0.000 1.207 22 F CB 0.294 39.444 39.000 0.250 0.000 1.012 22 F HN 0.688 nan 8.300 nan 0.000 0.738 23 G N 1.055 109.993 108.800 0.230 0.000 2.620 23 G HA2 0.534 4.494 3.960 -0.000 0.000 0.301 23 G HA3 0.534 4.494 3.960 -0.000 0.000 0.301 23 G C -2.447 172.448 174.900 -0.009 0.000 1.347 23 G CA -0.490 44.623 45.100 0.022 0.000 0.971 23 G HN 0.095 nan 8.290 nan 0.000 0.488 24 L N 2.395 123.560 121.223 -0.097 0.000 2.442 24 L HA 0.647 4.987 4.340 -0.000 0.000 0.261 24 L C 0.896 177.726 176.870 -0.067 0.000 1.000 24 L CA 1.007 55.804 54.840 -0.072 0.000 0.882 24 L CB 0.543 42.533 42.059 -0.116 0.000 1.207 24 L HN 1.647 nan 8.230 nan 0.000 0.443 25 G N 4.274 113.057 108.800 -0.029 0.000 2.583 25 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.292 25 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.292 25 G C 0.180 175.059 174.900 -0.035 0.000 1.203 25 G CA 0.596 45.680 45.100 -0.027 0.000 0.987 25 G HN 0.973 nan 8.290 nan 0.000 0.554 26 D N 1.419 121.790 120.400 -0.048 0.000 2.491 26 D HA 0.520 5.160 4.640 -0.000 0.000 0.228 26 D C 0.834 177.078 176.300 -0.093 0.000 1.183 26 D CA 1.089 55.056 54.000 -0.054 0.000 0.827 26 D CB 0.040 40.813 40.800 -0.046 0.000 0.989 26 D HN 1.025 nan 8.370 nan 0.000 0.494 27 G N -0.646 108.079 108.800 -0.125 0.000 3.021 27 G HA2 0.618 4.578 3.960 -0.000 0.000 0.290 27 G HA3 0.618 4.578 3.960 -0.000 0.000 0.290 27 G C -1.333 173.391 174.900 -0.293 0.000 1.291 27 G CA -0.996 43.989 45.100 -0.191 0.000 0.834 27 G HN 0.140 nan 8.290 nan 0.000 0.564 28 L N 0.535 121.495 121.223 -0.438 0.000 2.331 28 L HA 0.358 4.698 4.340 -0.000 0.000 0.275 28 L C -1.623 174.789 176.870 -0.763 0.000 1.022 28 L CA -1.820 52.539 54.840 -0.800 0.000 0.812 28 L CB 2.708 44.055 42.059 -1.185 0.000 1.257 28 L HN 0.291 nan 8.230 nan 0.000 0.435 29 P HA -0.146 nan 4.420 nan 0.000 0.218 29 P C 0.653 177.854 177.300 -0.165 0.000 1.148 29 P CA 1.371 64.281 63.100 -0.317 0.000 0.822 29 P CB 0.056 31.724 31.700 -0.053 0.000 0.784 30 W N -1.712 119.582 121.300 -0.010 0.000 3.316 30 W HA 0.574 5.234 4.660 -0.000 0.000 0.327 30 W C 0.795 177.297 176.519 -0.028 0.000 1.232 30 W CA 0.153 57.489 57.345 -0.015 0.000 1.805 30 W CB -0.932 28.512 29.460 -0.028 0.000 1.090 30 W HN 0.016 nan 8.180 nan 0.000 0.654 31 G N 2.188 110.819 108.800 -0.282 0.000 2.528 31 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.262 31 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.262 31 G C -0.152 174.688 174.900 -0.100 0.000 1.200 31 G CA -0.044 44.958 45.100 -0.164 0.000 0.951 31 G HN 0.287 nan 8.290 nan 0.000 0.566 32 R N 0.080 120.572 120.500 -0.013 0.000 2.239 32 R HA 0.533 4.873 4.340 -0.000 0.000 0.332 32 R C -0.586 175.750 176.300 0.060 0.000 0.988 32 R CA -0.453 55.656 56.100 0.015 0.000 0.859 32 R CB 1.204 31.489 30.300 -0.026 0.000 1.148 32 R HN 0.465 nan 8.270 nan 0.000 0.482 33 V N 5.076 125.056 119.914 0.110 0.000 2.357 33 V HA 0.123 4.243 4.120 -0.000 0.000 0.284 33 V C 1.328 177.417 176.094 -0.008 0.000 1.018 33 V CA -0.714 61.617 62.300 0.051 0.000 0.841 33 V CB 1.608 33.463 31.823 0.053 0.000 0.991 33 V HN 0.575 nan 8.190 nan 0.000 0.437 34 K N 3.200 123.578 120.400 -0.037 0.000 2.032 34 K HA -0.261 4.059 4.320 -0.000 0.000 0.218 34 K C 1.907 178.451 176.600 -0.093 0.000 1.054 34 K CA 1.850 58.103 56.287 -0.057 0.000 0.941 34 K CB -0.122 32.341 32.500 -0.062 0.000 0.720 34 K HN 0.503 nan 8.250 nan 0.000 0.449 35 K N 1.702 122.006 120.400 -0.160 0.000 2.097 35 K HA -0.173 4.146 4.320 -0.000 0.000 0.206 35 K C 1.745 178.219 176.600 -0.210 0.000 1.049 35 K CA 2.002 58.129 56.287 -0.266 0.000 0.933 35 K CB -0.611 31.612 32.500 -0.463 0.000 0.717 35 K HN 0.145 nan 8.250 nan 0.000 0.442 36 D N -0.200 120.115 120.400 -0.142 0.000 2.097 36 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 36 D C 1.832 178.148 176.300 0.026 0.000 0.989 36 D CA 1.513 55.474 54.000 -0.065 0.000 0.827 36 D CB -0.071 40.718 40.800 -0.019 0.000 0.966 36 D HN 0.284 nan 8.370 nan 0.000 0.456 37 L N -0.212 121.023 121.223 0.019 0.000 2.093 37 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 37 L C 2.725 179.641 176.870 0.076 0.000 1.085 37 L CA 1.047 55.913 54.840 0.043 0.000 0.755 37 L CB -0.525 41.534 42.059 -0.000 0.000 0.904 37 L HN 0.142 nan 8.230 nan 0.000 0.435 38 Q N 0.042 119.845 119.800 0.005 0.000 2.084 38 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 38 Q C 1.975 177.975 176.000 0.000 0.000 0.978 38 Q CA 1.731 57.529 55.803 -0.009 0.000 0.844 38 Q CB -0.209 28.488 28.738 -0.069 0.000 0.898 38 Q HN 0.594 nan 8.270 nan 0.000 0.426 39 N N -0.142 118.544 118.700 -0.024 0.000 2.120 39 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 39 N C 1.584 177.122 175.510 0.046 0.000 1.024 39 N CA 0.806 53.841 53.050 -0.026 0.000 0.852 39 N CB -0.164 38.291 38.487 -0.053 0.000 1.003 39 N HN 0.113 nan 8.380 nan 0.000 0.424 40 F N 2.424 122.358 119.950 -0.026 0.000 2.091 40 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 40 F C 2.428 178.232 175.800 0.007 0.000 1.103 40 F CA 1.564 59.568 58.000 0.008 0.000 1.228 40 F CB -0.122 38.893 39.000 0.026 0.000 0.984 40 F HN -0.136 nan 8.300 nan 0.000 0.477 41 K N 0.231 120.756 120.400 0.210 0.000 2.063 41 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 41 K C 2.180 178.772 176.600 -0.014 0.000 1.048 41 K CA 1.364 57.714 56.287 0.104 0.000 0.928 41 K CB -0.469 32.099 32.500 0.114 0.000 0.713 41 K HN 0.324 nan 8.250 nan 0.000 0.442 42 A N 1.293 124.100 122.820 -0.021 0.000 1.930 42 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 42 A C 2.010 179.553 177.584 -0.068 0.000 1.175 42 A CA 1.103 53.116 52.037 -0.040 0.000 0.627 42 A CB -0.348 18.627 19.000 -0.041 0.000 0.815 42 A HN 0.223 nan 8.150 nan 0.000 0.443 43 R N -0.217 120.218 120.500 -0.108 0.000 2.153 43 R HA -0.047 4.293 4.340 -0.000 0.000 0.218 43 R C 1.973 178.171 176.300 -0.170 0.000 1.072 43 R CA 1.718 57.743 56.100 -0.126 0.000 0.990 43 R CB -1.159 29.059 30.300 -0.136 0.000 0.889 43 R HN 0.730 nan 8.270 nan 0.000 0.452 44 T N -2.229 112.170 114.554 -0.259 0.000 3.060 44 T HA 0.080 4.430 4.350 -0.000 0.000 0.249 44 T C 0.751 175.382 174.700 -0.114 0.000 1.079 44 T CA -0.348 61.607 62.100 -0.243 0.000 1.013 44 T CB 0.345 68.966 68.868 -0.412 0.000 0.975 44 T HN 0.144 nan 8.240 nan 0.000 0.518 45 E N 1.293 121.446 120.200 -0.077 0.000 2.452 45 E HA 0.305 4.655 4.350 -0.000 0.000 0.261 45 E C 1.209 177.794 176.600 -0.025 0.000 0.987 45 E CA 0.726 57.105 56.400 -0.034 0.000 0.926 45 E CB -0.293 29.394 29.700 -0.022 0.000 0.934 45 E HN 0.522 nan 8.360 nan 0.000 0.452 46 G N 3.205 111.998 108.800 -0.012 0.000 2.168 46 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 46 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 46 G C 0.200 175.096 174.900 -0.006 0.000 0.997 46 G CA 0.823 45.919 45.100 -0.006 0.000 0.708 46 G HN 0.824 nan 8.290 nan 0.000 0.520 47 T N -2.438 112.107 114.554 -0.014 0.000 2.907 47 T HA 0.756 5.106 4.350 -0.000 0.000 0.290 47 T C -0.274 174.419 174.700 -0.012 0.000 1.066 47 T CA -1.181 60.913 62.100 -0.010 0.000 1.012 47 T CB 2.314 71.172 68.868 -0.016 0.000 1.184 47 T HN 0.339 nan 8.240 nan 0.000 0.522 48 I N 2.313 122.879 120.570 -0.007 0.000 2.304 48 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 48 I C 0.334 176.444 176.117 -0.011 0.000 1.018 48 I CA -0.830 60.467 61.300 -0.005 0.000 1.260 48 I CB 0.877 38.862 38.000 -0.026 0.000 1.390 48 I HN 0.740 nan 8.210 nan 0.000 0.475 49 M N 7.144 126.726 119.600 -0.029 0.000 2.185 49 M HA 0.442 4.922 4.480 -0.000 0.000 0.357 49 M C -0.278 176.011 176.300 -0.019 0.000 1.260 49 M CA 0.054 55.332 55.300 -0.037 0.000 1.124 49 M CB 1.088 33.623 32.600 -0.108 0.000 1.600 49 M HN 0.307 nan 8.290 nan 0.000 0.467 50 I N 5.431 126.006 120.570 0.007 0.000 2.433 50 I HA 0.562 4.732 4.170 -0.000 0.000 0.292 50 I C -0.216 175.871 176.117 -0.051 0.000 1.001 50 I CA -0.631 60.646 61.300 -0.038 0.000 1.119 50 I CB 1.492 39.496 38.000 0.006 0.000 1.289 50 I HN 0.803 nan 8.210 nan 0.000 0.438 51 M N 3.848 123.383 119.600 -0.109 0.000 2.721 51 M HA 0.726 5.206 4.480 -0.000 0.000 0.271 51 M C -0.610 175.613 176.300 -0.128 0.000 1.259 51 M CA -0.677 54.587 55.300 -0.060 0.000 0.835 51 M CB 1.896 34.544 32.600 0.079 0.000 1.689 51 M HN 0.471 nan 8.290 nan 0.000 0.470 52 G N -0.084 108.683 108.800 -0.054 0.000 2.580 52 G HA2 0.551 4.511 3.960 -0.000 0.000 0.278 52 G HA3 0.551 4.511 3.960 -0.000 0.000 0.278 52 G C 0.655 175.602 174.900 0.078 0.000 1.212 52 G CA -0.230 44.854 45.100 -0.027 0.000 0.939 52 G HN 1.014 nan 8.290 nan 0.000 0.513 53 A N -0.099 122.790 122.820 0.115 0.000 1.883 53 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 53 A C 2.242 179.947 177.584 0.201 0.000 1.186 53 A CA 1.936 54.084 52.037 0.185 0.000 0.624 53 A CB -0.413 18.691 19.000 0.174 0.000 0.822 53 A HN 0.628 nan 8.150 nan 0.000 0.444 54 K N -1.003 119.484 120.400 0.145 0.000 2.148 54 K HA -0.072 4.247 4.320 -0.000 0.000 0.204 54 K C 2.036 178.705 176.600 0.115 0.000 1.050 54 K CA 1.550 57.906 56.287 0.116 0.000 0.942 54 K CB -0.283 32.270 32.500 0.089 0.000 0.724 54 K HN 0.485 nan 8.250 nan 0.000 0.446 55 T N 0.844 115.483 114.554 0.141 0.000 2.777 55 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 55 T C 1.376 176.176 174.700 0.166 0.000 1.040 55 T CA 1.011 63.193 62.100 0.136 0.000 1.141 55 T CB -0.262 68.700 68.868 0.156 0.000 0.868 55 T HN 0.153 nan 8.240 nan 0.000 0.444 56 F N 1.997 121.977 119.950 0.050 0.000 2.186 56 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 56 F C 2.392 178.217 175.800 0.042 0.000 1.090 56 F CA 1.153 59.187 58.000 0.057 0.000 1.307 56 F CB -0.410 38.625 39.000 0.059 0.000 1.019 56 F HN 0.160 nan 8.300 nan 0.000 0.489 57 Q N -0.712 119.124 119.800 0.060 0.000 2.224 57 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 57 Q C 2.284 178.232 176.000 -0.087 0.000 0.970 57 Q CA 1.480 57.258 55.803 -0.042 0.000 0.865 57 Q CB -0.323 28.440 28.738 0.042 0.000 0.922 57 Q HN 0.493 nan 8.270 nan 0.000 0.445 58 S N -0.067 115.598 115.700 -0.058 0.000 2.522 58 S HA 0.017 4.486 4.470 -0.000 0.000 0.227 58 S C 0.779 175.308 174.600 -0.118 0.000 0.986 58 S CA -0.065 58.088 58.200 -0.078 0.000 0.929 58 S CB -0.176 62.987 63.200 -0.062 0.000 0.769 58 S HN 0.172 nan 8.310 nan 0.000 0.529 59 L N 2.783 123.911 121.223 -0.157 0.000 2.367 59 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 59 L C -1.117 175.643 176.870 -0.183 0.000 1.129 59 L CA -1.903 52.835 54.840 -0.170 0.000 0.839 59 L CB 0.742 42.685 42.059 -0.193 0.000 1.133 59 L HN 0.049 nan 8.230 nan 0.000 0.453 60 P HA -0.078 nan 4.420 nan 0.000 0.220 60 P C 0.524 177.745 177.300 -0.132 0.000 1.148 60 P CA 1.000 64.029 63.100 -0.118 0.000 0.803 60 P CB 0.479 32.126 31.700 -0.089 0.000 0.782 61 T N -2.285 112.184 114.554 -0.140 0.000 2.686 61 T HA 0.306 4.656 4.350 -0.000 0.000 0.308 61 T C -1.465 173.154 174.700 -0.135 0.000 1.667 61 T CA -0.780 61.231 62.100 -0.148 0.000 0.987 61 T CB 0.012 68.824 68.868 -0.093 0.000 1.652 61 T HN -0.210 nan 8.240 nan 0.000 0.496 62 L N 2.496 123.622 121.223 -0.162 0.000 2.525 62 L HA 0.281 4.621 4.340 -0.000 0.000 0.278 62 L C 0.231 177.126 176.870 0.042 0.000 1.218 62 L CA -0.228 54.499 54.840 -0.188 0.000 0.878 62 L CB 0.126 42.011 42.059 -0.289 0.000 1.127 62 L HN 0.494 nan 8.230 nan 0.000 0.492 63 L N 5.498 126.925 121.223 0.339 0.000 2.361 63 L HA 0.221 4.561 4.340 -0.000 0.000 0.278 63 L C -1.960 175.080 176.870 0.283 0.000 1.113 63 L CA -1.907 53.120 54.840 0.312 0.000 0.849 63 L CB 0.164 42.438 42.059 0.360 0.000 1.155 63 L HN 0.346 nan 8.230 nan 0.000 0.452 64 P HA 0.016 nan 4.420 nan 0.000 0.264 64 P C 0.889 178.257 177.300 0.114 0.000 1.183 64 P CA 0.758 63.925 63.100 0.112 0.000 0.763 64 P CB 0.811 32.550 31.700 0.066 0.000 0.807 65 G N 2.028 110.881 108.800 0.089 0.000 2.253 65 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.251 65 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.251 65 G C 0.116 175.051 174.900 0.058 0.000 0.998 65 G CA -0.157 44.977 45.100 0.058 0.000 0.621 65 G HN 0.569 nan 8.290 nan 0.000 0.524 66 R N 0.349 120.923 120.500 0.123 0.000 2.711 66 R HA 0.721 5.061 4.340 -0.000 0.000 0.284 66 R C 0.135 176.544 176.300 0.182 0.000 0.968 66 R CA 0.080 56.238 56.100 0.096 0.000 0.924 66 R CB 1.706 32.034 30.300 0.046 0.000 1.162 66 R HN 0.228 nan 8.270 nan 0.000 0.465 67 S N 1.067 116.807 115.700 0.067 0.000 2.548 67 S HA 0.166 4.636 4.470 -0.000 0.000 0.277 67 S C -0.792 174.011 174.600 0.339 0.000 1.315 67 S CA -0.407 57.843 58.200 0.083 0.000 1.050 67 S CB 0.118 63.359 63.200 0.069 0.000 0.918 67 S HN 0.477 nan 8.310 nan 0.000 0.497 68 H N 3.829 123.123 119.070 0.372 0.000 2.541 68 H HA 0.480 5.036 4.556 -0.000 0.000 0.316 68 H C -0.286 175.024 175.328 -0.031 0.000 1.043 68 H CA -0.454 55.688 56.048 0.157 0.000 1.232 68 H CB 0.518 30.371 29.762 0.151 0.000 1.406 68 H HN 0.487 nan 8.280 nan 0.000 0.469 69 I N 3.731 124.313 120.570 0.019 0.000 2.354 69 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 69 I C -0.456 175.510 176.117 -0.252 0.000 0.989 69 I CA -0.926 60.319 61.300 -0.091 0.000 1.188 69 I CB 1.611 39.591 38.000 -0.035 0.000 1.342 69 I HN 0.224 nan 8.210 nan 0.000 0.457 70 V N 7.249 126.906 119.914 -0.429 0.000 2.384 70 V HA 0.298 4.418 4.120 -0.000 0.000 0.287 70 V C 0.004 175.966 176.094 -0.220 0.000 1.020 70 V CA -0.719 61.353 62.300 -0.380 0.000 0.850 70 V CB 1.995 33.469 31.823 -0.581 0.000 0.987 70 V HN 0.368 nan 8.190 nan 0.000 0.436 71 V N 5.334 125.076 119.914 -0.287 0.000 2.385 71 V HA 0.556 4.676 4.120 -0.000 0.000 0.269 71 V C 0.232 176.201 176.094 -0.207 0.000 1.043 71 V CA -0.127 61.942 62.300 -0.385 0.000 0.906 71 V CB 0.584 31.856 31.823 -0.919 0.000 0.995 71 V HN 1.176 nan 8.190 nan 0.000 0.467 72 C N 1.917 121.207 119.300 -0.016 0.000 3.284 72 C HA 0.566 5.026 4.460 -0.000 0.000 0.348 72 C C -0.712 174.387 174.990 0.182 0.000 1.448 72 C CA -0.974 58.125 59.018 0.136 0.000 1.223 72 C CB 1.580 29.422 27.740 0.169 0.000 1.588 72 C HN 0.643 nan 8.230 nan 0.000 0.451 73 D N 0.906 121.410 120.400 0.173 0.000 2.344 73 D HA 0.298 4.938 4.640 -0.000 0.000 0.253 73 D C 0.952 177.292 176.300 0.067 0.000 1.255 73 D CA -0.213 53.863 54.000 0.127 0.000 0.894 73 D CB 0.360 41.219 40.800 0.098 0.000 1.067 73 D HN 0.577 nan 8.370 nan 0.000 0.492 74 L N 2.957 124.215 121.223 0.059 0.000 2.551 74 L HA 0.008 4.347 4.340 -0.000 0.000 0.228 74 L C 2.100 178.927 176.870 -0.071 0.000 1.153 74 L CA 0.352 55.188 54.840 -0.007 0.000 0.851 74 L CB -0.187 41.894 42.059 0.038 0.000 0.959 74 L HN 0.401 nan 8.230 nan 0.000 0.451 75 A N 0.035 122.836 122.820 -0.032 0.000 2.206 75 A HA 0.046 4.365 4.320 -0.000 0.000 0.211 75 A C 1.176 178.719 177.584 -0.069 0.000 1.158 75 A CA 0.354 52.364 52.037 -0.046 0.000 0.761 75 A CB -0.124 18.867 19.000 -0.016 0.000 0.801 75 A HN 0.306 nan 8.150 nan 0.000 0.473 76 R N -0.168 120.287 120.500 -0.076 0.000 2.856 76 R HA 0.407 4.747 4.340 -0.000 0.000 0.258 76 R C -1.162 175.045 176.300 -0.155 0.000 1.066 76 R CA -1.093 54.959 56.100 -0.079 0.000 1.045 76 R CB 0.443 30.727 30.300 -0.026 0.000 1.178 76 R HN 0.104 nan 8.270 nan 0.000 0.499 77 D N 0.704 121.027 120.400 -0.128 0.000 2.419 77 D HA -0.030 4.610 4.640 -0.000 0.000 0.236 77 D C -0.449 175.766 176.300 -0.142 0.000 1.165 77 D CA 0.604 54.502 54.000 -0.170 0.000 0.882 77 D CB 0.309 41.065 40.800 -0.073 0.000 1.201 77 D HN 0.255 nan 8.370 nan 0.000 0.443 78 Y N 0.851 121.050 120.300 -0.168 0.000 2.526 78 Y HA 0.149 4.699 4.550 -0.000 0.000 0.330 78 Y C -1.411 174.465 175.900 -0.040 0.000 1.156 78 Y CA -1.615 56.307 58.100 -0.297 0.000 1.419 78 Y CB 0.342 38.529 38.460 -0.456 0.000 1.250 78 Y HN 0.113 nan 8.280 nan 0.000 0.540 79 P HA 0.122 nan 4.420 nan 0.000 0.279 79 P C -1.098 176.518 177.300 0.525 0.000 1.239 79 P CA -0.252 63.062 63.100 0.358 0.000 0.789 79 P CB 0.953 32.892 31.700 0.400 0.000 0.933 80 V N -0.611 119.502 119.914 0.332 0.000 3.113 80 V HA 0.767 4.887 4.120 -0.000 0.000 0.316 80 V C 0.298 176.321 176.094 -0.119 0.000 1.125 80 V CA -0.867 61.571 62.300 0.229 0.000 1.026 80 V CB 1.231 33.125 31.823 0.119 0.000 1.080 80 V HN 0.633 nan 8.190 nan 0.000 0.444 81 T N -1.023 113.293 114.554 -0.396 0.000 2.726 81 T HA 0.298 4.648 4.350 -0.000 0.000 0.294 81 T C 0.810 175.374 174.700 -0.226 0.000 1.013 81 T CA 0.050 61.856 62.100 -0.490 0.000 0.996 81 T CB 0.381 68.931 68.868 -0.530 0.000 1.016 81 T HN 0.770 nan 8.240 nan 0.000 0.529 82 K N -0.236 120.048 120.400 -0.193 0.000 2.360 82 K HA -0.072 4.248 4.320 -0.000 0.000 0.201 82 K C 1.147 177.688 176.600 -0.098 0.000 1.046 82 K CA 1.279 57.495 56.287 -0.119 0.000 0.945 82 K CB -0.116 32.320 32.500 -0.106 0.000 0.750 82 K HN 0.651 nan 8.250 nan 0.000 0.464 83 D N -1.027 119.303 120.400 -0.117 0.000 2.363 83 D HA 0.069 4.709 4.640 -0.000 0.000 0.214 83 D C 0.647 176.902 176.300 -0.076 0.000 1.093 83 D CA 0.536 54.483 54.000 -0.088 0.000 0.837 83 D CB 0.561 41.307 40.800 -0.090 0.000 0.948 83 D HN 0.236 nan 8.370 nan 0.000 0.507 84 G N 0.571 109.323 108.800 -0.079 0.000 2.157 84 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.248 84 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.248 84 G C -0.234 174.646 174.900 -0.034 0.000 0.979 84 G CA 0.010 45.084 45.100 -0.043 0.000 0.650 84 G HN 0.360 nan 8.290 nan 0.000 0.529 85 D N 0.256 120.610 120.400 -0.077 0.000 2.345 85 D HA 0.473 5.113 4.640 -0.000 0.000 0.247 85 D C 0.585 176.933 176.300 0.080 0.000 1.108 85 D CA -0.005 53.962 54.000 -0.055 0.000 0.894 85 D CB 1.588 42.310 40.800 -0.129 0.000 1.203 85 D HN 0.075 nan 8.370 nan 0.000 0.430 86 L N 1.222 122.497 121.223 0.086 0.000 2.375 86 L HA 0.417 4.757 4.340 -0.000 0.000 0.268 86 L C 0.794 177.673 176.870 0.016 0.000 1.058 86 L CA -0.498 54.453 54.840 0.186 0.000 0.803 86 L CB 1.003 43.088 42.059 0.044 0.000 1.212 86 L HN 0.410 nan 8.230 nan 0.000 0.451 87 A N 0.397 123.028 122.820 -0.316 0.000 2.296 87 A HA 0.257 4.577 4.320 -0.000 0.000 0.264 87 A C 0.783 177.908 177.584 -0.765 0.000 1.097 87 A CA 0.155 51.670 52.037 -0.870 0.000 0.811 87 A CB -0.126 17.844 19.000 -1.715 0.000 1.072 87 A HN 0.900 nan 8.150 nan 0.000 0.495 88 H N -0.967 117.805 119.070 -0.496 0.000 2.436 88 H HA 0.213 4.769 4.556 -0.000 0.000 0.294 88 H C -0.764 173.921 175.328 -1.073 0.000 1.048 88 H CA 1.766 57.399 56.048 -0.692 0.000 1.353 88 H CB 0.013 29.419 29.762 -0.593 0.000 1.414 88 H HN 0.490 nan 8.280 nan 0.000 0.536 89 F N -1.439 118.385 119.950 -0.211 0.000 2.608 89 F HA 0.351 4.878 4.527 -0.000 0.000 0.309 89 F C -1.358 174.210 175.800 -0.387 0.000 1.103 89 F CA -1.241 56.660 58.000 -0.164 0.000 0.954 89 F CB 1.526 40.489 39.000 -0.062 0.000 1.267 89 F HN -0.214 nan 8.300 nan 0.000 0.444 90 Y N 3.517 123.841 120.300 0.040 0.000 2.376 90 Y HA 0.747 5.297 4.550 -0.000 0.000 0.340 90 Y C -0.019 175.905 175.900 0.040 0.000 0.965 90 Y CA -1.156 56.934 58.100 -0.018 0.000 1.078 90 Y CB 1.853 40.309 38.460 -0.007 0.000 1.193 90 Y HN 0.478 nan 8.280 nan 0.000 0.452 91 I N -0.836 119.804 120.570 0.115 0.000 3.002 91 I HA 0.805 4.975 4.170 -0.000 0.000 0.310 91 I C -0.183 175.965 176.117 0.052 0.000 1.087 91 I CA -1.096 60.247 61.300 0.072 0.000 1.017 91 I CB 2.349 40.355 38.000 0.009 0.000 1.226 91 I HN 0.536 nan 8.210 nan 0.000 0.443 92 T N -1.358 113.242 114.554 0.077 0.000 2.874 92 T HA 0.246 4.596 4.350 -0.000 0.000 0.281 92 T C 0.328 175.097 174.700 0.115 0.000 0.994 92 T CA -0.205 61.964 62.100 0.114 0.000 1.015 92 T CB 1.006 69.960 68.868 0.144 0.000 1.028 92 T HN 0.810 nan 8.240 nan 0.000 0.523 93 W N 0.188 121.555 121.300 0.111 0.000 2.363 93 W HA -0.031 4.629 4.660 -0.000 0.000 0.296 93 W C 2.679 179.301 176.519 0.172 0.000 1.212 93 W CA 1.210 58.651 57.345 0.160 0.000 1.260 93 W CB -0.026 29.503 29.460 0.115 0.000 1.131 93 W HN 0.863 nan 8.180 nan 0.000 0.530 94 E N 0.578 120.973 120.200 0.325 0.000 2.077 94 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 94 E C 1.765 178.459 176.600 0.157 0.000 0.989 94 E CA 1.745 58.270 56.400 0.209 0.000 0.800 94 E CB -0.373 29.413 29.700 0.144 0.000 0.746 94 E HN 0.444 nan 8.360 nan 0.000 0.452 95 Q N -0.898 118.986 119.800 0.140 0.000 2.084 95 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 95 Q C 2.135 178.215 176.000 0.133 0.000 0.978 95 Q CA 1.589 57.453 55.803 0.102 0.000 0.844 95 Q CB -0.380 28.400 28.738 0.070 0.000 0.898 95 Q HN 0.342 nan 8.270 nan 0.000 0.426 96 Y N 1.456 121.759 120.300 0.004 0.000 2.128 96 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 96 Y C 1.920 177.858 175.900 0.063 0.000 1.154 96 Y CA 1.241 59.331 58.100 -0.017 0.000 1.149 96 Y CB -0.176 38.154 38.460 -0.217 0.000 0.976 96 Y HN 0.029 nan 8.280 nan 0.000 0.505 97 I N -0.403 120.173 120.570 0.010 0.000 2.252 97 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 97 I C 2.255 178.279 176.117 -0.155 0.000 1.102 97 I CA 1.826 63.070 61.300 -0.095 0.000 1.385 97 I CB -1.773 36.293 38.000 0.110 0.000 1.064 97 I HN 0.229 nan 8.210 nan 0.000 0.414 98 T N 0.442 114.968 114.554 -0.047 0.000 2.759 98 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 98 T C 1.820 176.455 174.700 -0.110 0.000 1.042 98 T CA 1.608 63.671 62.100 -0.062 0.000 1.140 98 T CB -0.434 68.436 68.868 0.003 0.000 0.864 98 T HN 0.328 nan 8.240 nan 0.000 0.455 99 Y N 2.526 122.716 120.300 -0.183 0.000 2.130 99 Y HA -0.033 4.517 4.550 -0.000 0.000 0.287 99 Y C 2.152 177.882 175.900 -0.284 0.000 1.124 99 Y CA 1.091 59.076 58.100 -0.192 0.000 1.118 99 Y CB -0.607 37.770 38.460 -0.140 0.000 0.994 99 Y HN 0.310 nan 8.280 nan 0.000 0.497 100 I N -0.725 119.492 120.570 -0.588 0.000 2.454 100 I HA -0.164 4.006 4.170 -0.000 0.000 0.254 100 I C 1.991 177.493 176.117 -1.025 0.000 1.156 100 I CA 1.835 62.697 61.300 -0.732 0.000 1.433 100 I CB -0.948 36.723 38.000 -0.548 0.000 1.082 100 I HN 0.337 nan 8.210 nan 0.000 0.432 101 S N 0.567 115.638 115.700 -1.048 0.000 2.607 101 S HA 0.332 4.802 4.470 -0.000 0.000 0.224 101 S C 1.541 175.788 174.600 -0.588 0.000 0.969 101 S CA 0.305 57.781 58.200 -1.207 0.000 0.927 101 S CB -0.029 62.771 63.200 -0.667 0.000 0.772 101 S HN 0.898 nan 8.310 nan 0.000 0.533 102 G N -0.522 107.971 108.800 -0.512 0.000 2.205 102 G HA2 0.007 3.967 3.960 -0.000 0.000 0.180 102 G HA3 0.007 3.967 3.960 -0.000 0.000 0.180 102 G C 0.374 175.134 174.900 -0.233 0.000 1.004 102 G CA -0.264 44.644 45.100 -0.321 0.000 0.670 102 G HN 0.938 nan 8.290 nan 0.000 0.496 103 G N -0.541 108.125 108.800 -0.224 0.000 2.543 103 G HA2 0.647 4.607 3.960 -0.000 0.000 0.267 103 G HA3 0.647 4.607 3.960 -0.000 0.000 0.267 103 G C -0.416 174.476 174.900 -0.013 0.000 1.406 103 G CA -0.252 44.789 45.100 -0.098 0.000 1.048 103 G HN 0.391 nan 8.290 nan 0.000 0.548 104 E N -0.881 119.341 120.200 0.037 0.000 2.272 104 E HA 0.487 4.836 4.350 -0.000 0.000 0.269 104 E C -0.751 175.879 176.600 0.051 0.000 0.877 104 E CA -0.496 55.954 56.400 0.083 0.000 0.755 104 E CB 2.633 32.351 29.700 0.030 0.000 1.192 104 E HN 0.589 nan 8.360 nan 0.000 0.422 105 I N -1.729 118.858 120.570 0.028 0.000 2.934 105 I HA 0.470 4.639 4.170 -0.000 0.000 0.306 105 I C -1.020 175.042 176.117 -0.092 0.000 1.110 105 I CA -1.191 60.093 61.300 -0.026 0.000 1.019 105 I CB 2.113 40.100 38.000 -0.022 0.000 1.227 105 I HN 0.184 nan 8.210 nan 0.000 0.434 106 Q N 4.076 123.823 119.800 -0.089 0.000 2.325 106 Q HA 0.482 4.822 4.340 -0.000 0.000 0.262 106 Q C -0.521 175.395 176.000 -0.141 0.000 0.968 106 Q CA -0.652 55.074 55.803 -0.128 0.000 0.877 106 Q CB 2.378 31.060 28.738 -0.094 0.000 1.253 106 Q HN 0.684 nan 8.270 nan 0.000 0.448 107 V N -0.467 119.301 119.914 -0.243 0.000 2.547 107 V HA 0.869 4.989 4.120 -0.000 0.000 0.299 107 V C -0.075 175.974 176.094 -0.075 0.000 1.040 107 V CA -0.649 61.516 62.300 -0.225 0.000 0.913 107 V CB 1.879 33.358 31.823 -0.574 0.000 0.992 107 V HN 0.638 nan 8.190 nan 0.000 0.449 108 S N 2.840 118.654 115.700 0.190 0.000 2.542 108 S HA 0.630 5.100 4.470 -0.000 0.000 0.293 108 S C 0.042 174.908 174.600 0.443 0.000 1.089 108 S CA -0.448 57.922 58.200 0.283 0.000 0.961 108 S CB 1.832 65.112 63.200 0.133 0.000 1.062 108 S HN 1.103 nan 8.310 nan 0.000 0.483 109 S N 4.513 120.449 115.700 0.394 0.000 2.566 109 S HA 0.151 4.621 4.470 -0.000 0.000 0.280 109 S C -1.303 173.362 174.600 0.109 0.000 1.343 109 S CA -0.651 57.635 58.200 0.143 0.000 1.036 109 S CB 0.397 63.672 63.200 0.125 0.000 0.866 109 S HN 0.748 nan 8.310 nan 0.000 0.526 110 P HA -0.091 nan 4.420 nan 0.000 0.214 110 P C 0.143 177.481 177.300 0.063 0.000 1.162 110 P CA 1.248 64.312 63.100 -0.060 0.000 0.879 110 P CB 0.084 31.522 31.700 -0.436 0.000 0.786 111 N N 0.033 118.752 118.700 0.033 0.000 2.458 111 N HA 0.438 5.178 4.740 -0.000 0.000 0.274 111 N C -0.218 175.329 175.510 0.061 0.000 1.242 111 N CA 0.045 53.136 53.050 0.068 0.000 0.904 111 N CB 1.074 39.593 38.487 0.054 0.000 1.206 111 N HN 0.172 nan 8.380 nan 0.000 0.510 112 A N -0.033 122.837 122.820 0.082 0.000 2.605 112 A HA 0.540 4.860 4.320 -0.000 0.000 0.294 112 A C -2.295 175.369 177.584 0.133 0.000 1.062 112 A CA -0.849 51.246 52.037 0.098 0.000 0.682 112 A CB 1.077 20.132 19.000 0.092 0.000 1.278 112 A HN -0.147 nan 8.150 nan 0.000 0.410 113 P HA -0.021 nan 4.420 nan 0.000 0.222 113 P C 0.445 177.827 177.300 0.136 0.000 1.147 113 P CA 0.464 63.631 63.100 0.111 0.000 0.790 113 P CB -0.041 31.711 31.700 0.086 0.000 0.780 114 F N 2.329 122.318 119.950 0.064 0.000 2.635 114 F HA -0.050 4.477 4.527 -0.000 0.000 0.379 114 F C 0.795 176.677 175.800 0.137 0.000 1.094 114 F CA 0.120 58.173 58.000 0.088 0.000 1.300 114 F CB 0.157 39.209 39.000 0.086 0.000 1.035 114 F HN 0.021 nan 8.300 nan 0.000 0.581 115 E N 3.171 122.851 120.200 -0.867 0.000 2.372 115 E HA 0.528 4.878 4.350 -0.000 0.000 0.279 115 E C -1.473 174.657 176.600 -0.784 0.000 0.946 115 E CA -1.102 54.951 56.400 -0.578 0.000 0.769 115 E CB 2.078 31.634 29.700 -0.240 0.000 1.230 115 E HN 0.569 nan 8.360 nan 0.000 0.442 116 T N 0.718 114.966 114.554 -0.510 0.000 2.812 116 T HA 0.435 4.785 4.350 -0.000 0.000 0.294 116 T C -1.196 173.335 174.700 -0.281 0.000 1.159 116 T CA -0.806 61.073 62.100 -0.367 0.000 1.008 116 T CB 1.594 70.319 68.868 -0.238 0.000 1.289 116 T HN 0.485 nan 8.240 nan 0.000 0.514 117 M N 2.972 122.454 119.600 -0.196 0.000 2.157 117 M HA 0.486 4.966 4.480 -0.000 0.000 0.354 117 M C -1.342 174.855 176.300 -0.171 0.000 1.170 117 M CA -0.739 54.466 55.300 -0.157 0.000 1.060 117 M CB 0.933 33.477 32.600 -0.093 0.000 1.615 117 M HN 0.513 nan 8.290 nan 0.000 0.460 118 L N 6.288 127.394 121.223 -0.195 0.000 2.316 118 L HA 0.418 4.758 4.340 -0.000 0.000 0.280 118 L C -0.797 176.039 176.870 -0.057 0.000 1.006 118 L CA -0.053 54.639 54.840 -0.247 0.000 0.836 118 L CB 0.811 42.577 42.059 -0.488 0.000 1.221 118 L HN 0.696 nan 8.230 nan 0.000 0.418 119 D N 1.515 121.967 120.400 0.087 0.000 2.758 119 D HA 0.274 4.914 4.640 -0.000 0.000 0.262 119 D C 0.125 176.605 176.300 0.299 0.000 1.113 119 D CA -0.487 53.644 54.000 0.217 0.000 1.114 119 D CB 0.491 41.336 40.800 0.074 0.000 1.363 119 D HN 0.235 nan 8.370 nan 0.000 0.617 120 Q N -0.588 119.278 119.800 0.109 0.000 2.515 120 Q HA 0.085 4.425 4.340 -0.000 0.000 0.212 120 Q C 0.302 176.331 176.000 0.048 0.000 0.970 120 Q CA 0.528 56.346 55.803 0.025 0.000 0.941 120 Q CB -0.339 28.369 28.738 -0.048 0.000 0.998 120 Q HN 0.417 nan 8.270 nan 0.000 0.518 121 N N -0.421 118.317 118.700 0.063 0.000 2.282 121 N HA 0.038 4.778 4.740 -0.000 0.000 0.185 121 N C -0.034 175.510 175.510 0.057 0.000 1.099 121 N CA 0.064 53.141 53.050 0.046 0.000 0.878 121 N CB 0.584 39.088 38.487 0.028 0.000 0.993 121 N HN -0.038 nan 8.380 nan 0.000 0.481 122 S N 1.111 116.862 115.700 0.086 0.000 2.579 122 S HA 0.153 4.623 4.470 -0.000 0.000 0.275 122 S C 0.410 175.062 174.600 0.086 0.000 1.345 122 S CA 0.051 58.289 58.200 0.064 0.000 1.031 122 S CB 1.007 64.225 63.200 0.030 0.000 0.892 122 S HN 0.074 nan 8.310 nan 0.000 0.529 123 K N 1.943 122.373 120.400 0.051 0.000 2.281 123 K HA 0.524 4.844 4.320 -0.000 0.000 0.272 123 K C -1.184 175.448 176.600 0.052 0.000 1.048 123 K CA -0.403 55.916 56.287 0.054 0.000 0.898 123 K CB 1.175 33.693 32.500 0.031 0.000 1.128 123 K HN 0.234 nan 8.250 nan 0.000 0.460 124 V N 1.690 121.657 119.914 0.089 0.000 2.769 124 V HA 0.358 4.477 4.120 -0.000 0.000 0.312 124 V C -0.549 175.601 176.094 0.095 0.000 1.061 124 V CA -0.798 61.556 62.300 0.090 0.000 0.931 124 V CB 2.258 34.179 31.823 0.163 0.000 1.010 124 V HN 0.687 nan 8.190 nan 0.000 0.433 125 S N 2.250 117.991 115.700 0.069 0.000 2.552 125 S HA 0.585 5.055 4.470 -0.000 0.000 0.314 125 S C -0.593 174.074 174.600 0.112 0.000 1.099 125 S CA -0.474 57.768 58.200 0.071 0.000 1.070 125 S CB 1.698 64.888 63.200 -0.017 0.000 0.998 125 S HN 0.445 nan 8.310 nan 0.000 0.474 126 V N 5.480 125.501 119.914 0.178 0.000 2.383 126 V HA 0.378 4.498 4.120 -0.000 0.000 0.275 126 V C 0.887 177.128 176.094 0.244 0.000 1.036 126 V CA -0.279 62.146 62.300 0.208 0.000 0.889 126 V CB 0.657 32.647 31.823 0.278 0.000 0.985 126 V HN 0.958 nan 8.190 nan 0.000 0.459 127 I N 2.247 122.958 120.570 0.235 0.000 3.673 127 I HA 0.635 4.805 4.170 -0.000 0.000 0.281 127 I C 0.966 177.311 176.117 0.381 0.000 1.182 127 I CA 0.234 61.743 61.300 0.349 0.000 1.391 127 I CB 0.521 38.764 38.000 0.404 0.000 1.383 127 I HN 0.586 nan 8.210 nan 0.000 0.456 128 G N 0.689 109.651 108.800 0.271 0.000 2.452 128 G HA2 0.566 4.525 3.960 -0.000 0.000 0.324 128 G HA3 0.566 4.525 3.960 -0.000 0.000 0.324 128 G C -0.235 174.776 174.900 0.184 0.000 1.214 128 G CA -0.490 44.784 45.100 0.290 0.000 0.947 128 G HN 0.861 nan 8.290 nan 0.000 0.478 129 G N 2.695 111.632 108.800 0.229 0.000 3.445 129 G HA2 0.003 3.963 3.960 -0.000 0.000 0.686 129 G HA3 0.003 3.963 3.960 -0.000 0.000 0.686 129 G C -1.765 172.981 174.900 -0.258 0.000 1.113 129 G CA -0.247 44.865 45.100 0.021 0.000 0.974 129 G HN 0.499 nan 8.290 nan 0.000 0.492 130 P HA -0.102 nan 4.420 nan 0.000 0.217 130 P C 2.271 178.928 177.300 -1.071 0.000 1.148 130 P CA 2.304 64.733 63.100 -1.118 0.000 0.828 130 P CB 0.251 31.195 31.700 -1.259 0.000 0.783 131 A N -1.011 121.473 122.820 -0.560 0.000 1.902 131 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 131 A C 2.046 179.693 177.584 0.104 0.000 1.181 131 A CA 1.574 53.464 52.037 -0.246 0.000 0.623 131 A CB -1.593 17.379 19.000 -0.048 0.000 0.818 131 A HN 0.105 nan 8.150 nan 0.000 0.443 132 L N -0.584 120.723 121.223 0.141 0.000 2.056 132 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 132 L C 2.498 179.487 176.870 0.199 0.000 1.078 132 L CA 1.204 56.154 54.840 0.184 0.000 0.749 132 L CB -0.492 41.486 42.059 -0.135 0.000 0.901 132 L HN 0.357 nan 8.230 nan 0.000 0.433 133 L N -2.059 119.150 121.223 -0.024 0.000 2.017 133 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 133 L C 2.496 179.415 176.870 0.081 0.000 1.073 133 L CA 1.512 56.349 54.840 -0.005 0.000 0.745 133 L CB -0.720 41.169 42.059 -0.283 0.000 0.894 133 L HN 0.276 nan 8.230 nan 0.000 0.432 134 Y N -0.443 119.679 120.300 -0.297 0.000 2.224 134 Y HA -0.247 4.303 4.550 -0.000 0.000 0.289 134 Y C 2.678 178.600 175.900 0.037 0.000 1.146 134 Y CA 0.158 58.134 58.100 -0.207 0.000 1.182 134 Y CB -0.265 38.037 38.460 -0.263 0.000 0.983 134 Y HN 0.229 nan 8.280 nan 0.000 0.524 135 A N 0.145 123.148 122.820 0.305 0.000 1.968 135 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 135 A C 2.297 180.075 177.584 0.324 0.000 1.169 135 A CA 1.404 53.643 52.037 0.337 0.000 0.638 135 A CB -0.698 18.616 19.000 0.525 0.000 0.812 135 A HN 0.388 nan 8.150 nan 0.000 0.446 136 A N -0.856 122.164 122.820 0.333 0.000 2.081 136 A HA 0.232 4.552 4.320 -0.000 0.000 0.214 136 A C 1.932 179.669 177.584 0.254 0.000 1.158 136 A CA 1.031 53.259 52.037 0.320 0.000 0.724 136 A CB -0.448 18.749 19.000 0.328 0.000 0.826 136 A HN 0.539 nan 8.150 nan 0.000 0.463 137 L N 1.212 122.575 121.223 0.234 0.000 2.021 137 L HA -0.119 4.221 4.340 -0.000 0.000 0.215 137 L C -0.514 176.368 176.870 0.021 0.000 1.074 137 L CA 2.859 57.808 54.840 0.182 0.000 0.760 137 L CB -1.075 41.145 42.059 0.268 0.000 0.889 137 L HN 0.265 nan 8.230 nan 0.000 0.433 138 P HA -0.195 nan 4.420 nan 0.000 0.225 138 P C 0.720 177.796 177.300 -0.374 0.000 1.148 138 P CA 1.681 64.575 63.100 -0.343 0.000 0.779 138 P CB -0.200 31.160 31.700 -0.566 0.000 0.780 139 Y N -0.653 119.658 120.300 0.018 0.000 2.444 139 Y HA 0.448 4.998 4.550 -0.000 0.000 0.249 139 Y C 1.583 177.485 175.900 0.003 0.000 1.134 139 Y CA -0.648 57.443 58.100 -0.015 0.000 1.261 139 Y CB -0.242 38.178 38.460 -0.066 0.000 1.143 139 Y HN -0.128 nan 8.280 nan 0.000 0.523 140 A N 0.817 123.731 122.820 0.158 0.000 2.445 140 A HA 0.058 4.378 4.320 -0.000 0.000 0.242 140 A C 0.720 178.368 177.584 0.106 0.000 1.075 140 A CA 0.046 52.168 52.037 0.142 0.000 0.777 140 A CB 0.232 19.331 19.000 0.165 0.000 1.013 140 A HN 0.374 nan 8.150 nan 0.000 0.493 141 D N -0.082 120.378 120.400 0.100 0.000 2.338 141 D HA 0.067 4.707 4.640 -0.000 0.000 0.208 141 D C 0.373 176.728 176.300 0.091 0.000 0.997 141 D CA 0.881 54.929 54.000 0.081 0.000 0.880 141 D CB 0.625 41.465 40.800 0.067 0.000 0.980 141 D HN 0.779 nan 8.370 nan 0.000 0.509 142 E N 0.395 120.662 120.200 0.112 0.000 2.343 142 E HA 0.381 4.731 4.350 -0.000 0.000 0.278 142 E C -1.832 174.868 176.600 0.166 0.000 0.910 142 E CA -0.525 55.951 56.400 0.127 0.000 0.757 142 E CB 2.691 32.452 29.700 0.102 0.000 1.218 142 E HN -0.314 nan 8.360 nan 0.000 0.435 143 V N 3.573 123.608 119.914 0.201 0.000 2.483 143 V HA 0.352 4.472 4.120 -0.000 0.000 0.297 143 V C -0.669 175.573 176.094 0.246 0.000 1.027 143 V CA -0.794 61.653 62.300 0.245 0.000 0.855 143 V CB 1.679 33.636 31.823 0.223 0.000 0.995 143 V HN 0.510 nan 8.190 nan 0.000 0.424 144 V N 5.756 125.780 119.914 0.184 0.000 2.313 144 V HA 0.468 4.588 4.120 -0.000 0.000 0.278 144 V C -0.168 175.905 176.094 -0.035 0.000 1.017 144 V CA -0.562 61.800 62.300 0.104 0.000 0.823 144 V CB 1.647 33.513 31.823 0.072 0.000 1.010 144 V HN 0.627 nan 8.190 nan 0.000 0.443 145 V N 4.940 124.813 119.914 -0.068 0.000 2.495 145 V HA 0.711 4.831 4.120 -0.000 0.000 0.298 145 V C -0.035 175.980 176.094 -0.132 0.000 1.031 145 V CA 0.181 62.264 62.300 -0.362 0.000 0.871 145 V CB 2.322 33.946 31.823 -0.332 0.000 0.988 145 V HN 0.829 nan 8.190 nan 0.000 0.432 146 S N 6.622 122.208 115.700 -0.191 0.000 2.472 146 S HA 0.622 5.092 4.470 -0.000 0.000 0.303 146 S C -0.501 173.906 174.600 -0.320 0.000 1.099 146 S CA -0.651 57.452 58.200 -0.162 0.000 1.077 146 S CB 1.298 64.401 63.200 -0.162 0.000 1.031 146 S HN 0.892 nan 8.310 nan 0.000 0.487 147 R N 2.711 122.990 120.500 -0.369 0.000 2.288 147 R HA 0.510 4.850 4.340 -0.000 0.000 0.326 147 R C -1.621 174.372 176.300 -0.511 0.000 0.959 147 R CA -0.531 55.166 56.100 -0.672 0.000 0.834 147 R CB 0.194 30.245 30.300 -0.416 0.000 1.157 147 R HN 0.473 nan 8.270 nan 0.000 0.470 148 I N 5.034 125.198 120.570 -0.677 0.000 2.321 148 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 148 I C -0.519 175.408 176.117 -0.318 0.000 0.998 148 I CA -0.514 60.449 61.300 -0.560 0.000 1.227 148 I CB 1.918 39.335 38.000 -0.971 0.000 1.368 148 I HN 0.305 nan 8.210 nan 0.000 0.466 149 V N 6.835 126.646 119.914 -0.171 0.000 2.384 149 V HA 0.495 4.615 4.120 -0.000 0.000 0.287 149 V C 0.102 176.183 176.094 -0.023 0.000 1.020 149 V CA -0.890 61.373 62.300 -0.060 0.000 0.850 149 V CB 1.335 33.154 31.823 -0.006 0.000 0.987 149 V HN 0.486 nan 8.190 nan 0.000 0.436 150 K N 3.141 123.551 120.400 0.016 0.000 2.164 150 K HA 0.459 4.778 4.320 -0.000 0.000 0.258 150 K C 0.900 177.498 176.600 -0.003 0.000 0.951 150 K CA -0.729 55.576 56.287 0.031 0.000 0.844 150 K CB 2.442 34.995 32.500 0.089 0.000 1.099 150 K HN 0.566 nan 8.250 nan 0.000 0.435 151 R N 1.194 121.655 120.500 -0.064 0.000 2.096 151 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 151 R C 0.233 176.336 176.300 -0.329 0.000 1.127 151 R CA 1.464 57.434 56.100 -0.217 0.000 0.968 151 R CB 0.229 30.329 30.300 -0.332 0.000 0.861 151 R HN 0.497 nan 8.270 nan 0.000 0.440 152 H N 0.099 119.200 119.070 0.052 0.000 2.567 152 H HA 0.287 4.842 4.556 -0.000 0.000 0.345 152 H C -0.161 175.206 175.328 0.066 0.000 1.169 152 H CA -0.823 55.256 56.048 0.053 0.000 1.227 152 H CB 1.014 30.803 29.762 0.045 0.000 1.607 152 H HN 0.062 nan 8.280 nan 0.000 0.534 153 R N 0.728 121.348 120.500 0.200 0.000 2.678 153 R HA 0.130 4.470 4.340 -0.000 0.000 0.264 153 R C -0.070 176.315 176.300 0.142 0.000 0.995 153 R CA 0.131 56.320 56.100 0.149 0.000 1.098 153 R CB 0.252 30.629 30.300 0.127 0.000 0.949 153 R HN 0.361 nan 8.270 nan 0.000 0.422 154 V N -0.359 119.640 119.914 0.142 0.000 2.769 154 V HA 0.458 4.578 4.120 -0.000 0.000 0.312 154 V C -0.281 175.884 176.094 0.119 0.000 1.061 154 V CA -1.202 61.179 62.300 0.135 0.000 0.931 154 V CB 2.126 34.057 31.823 0.181 0.000 1.010 154 V HN 0.700 nan 8.190 nan 0.000 0.433 155 N N 1.496 120.248 118.700 0.085 0.000 2.482 155 N HA 0.828 5.568 4.740 -0.000 0.000 0.279 155 N C -0.536 175.014 175.510 0.067 0.000 1.182 155 N CA -0.236 52.858 53.050 0.073 0.000 0.969 155 N CB 1.623 40.138 38.487 0.047 0.000 1.201 155 N HN 1.141 nan 8.380 nan 0.000 0.523 156 S N -2.261 113.482 115.700 0.072 0.000 2.552 156 S HA 0.364 4.834 4.470 -0.000 0.000 0.272 156 S C -0.093 174.547 174.600 0.068 0.000 1.150 156 S CA -0.749 57.495 58.200 0.073 0.000 0.849 156 S CB 1.268 64.547 63.200 0.131 0.000 1.113 156 S HN 0.618 nan 8.310 nan 0.000 0.458 157 T N -1.793 112.797 114.554 0.061 0.000 2.971 157 T HA 0.386 4.736 4.350 -0.000 0.000 0.252 157 T C 0.147 174.890 174.700 0.071 0.000 1.022 157 T CA 0.126 62.257 62.100 0.053 0.000 0.980 157 T CB 0.021 68.909 68.868 0.033 0.000 1.044 157 T HN 0.667 nan 8.240 nan 0.000 0.501 158 V N 1.748 121.729 119.914 0.113 0.000 2.588 158 V HA 0.637 4.757 4.120 -0.000 0.000 0.304 158 V C -1.240 174.975 176.094 0.201 0.000 1.042 158 V CA -0.849 61.533 62.300 0.137 0.000 0.877 158 V CB 1.936 33.878 31.823 0.198 0.000 0.996 158 V HN 0.259 nan 8.190 nan 0.000 0.425 159 Q N 2.662 122.540 119.800 0.130 0.000 2.416 159 Q HA 0.743 5.083 4.340 -0.000 0.000 0.279 159 Q C -1.315 174.734 176.000 0.081 0.000 1.101 159 Q CA -0.667 55.239 55.803 0.171 0.000 0.830 159 Q CB 2.307 31.132 28.738 0.144 0.000 1.402 159 Q HN 0.544 nan 8.270 nan 0.000 0.445 160 L N 1.146 122.461 121.223 0.153 0.000 2.334 160 L HA 0.434 4.774 4.340 -0.000 0.000 0.275 160 L C -0.943 176.011 176.870 0.140 0.000 1.036 160 L CA -0.269 54.642 54.840 0.119 0.000 0.807 160 L CB 1.480 43.670 42.059 0.219 0.000 1.231 160 L HN 0.541 nan 8.230 nan 0.000 0.438 161 D N 2.322 122.819 120.400 0.161 0.000 2.308 161 D HA 0.267 4.907 4.640 -0.000 0.000 0.251 161 D C 0.670 177.001 176.300 0.052 0.000 1.127 161 D CA 0.208 54.250 54.000 0.070 0.000 0.876 161 D CB 1.880 42.667 40.800 -0.021 0.000 1.176 161 D HN 0.675 nan 8.370 nan 0.000 0.446 162 A N 2.329 125.168 122.820 0.031 0.000 1.978 162 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 162 A C 2.071 179.642 177.584 -0.022 0.000 1.170 162 A CA 1.946 53.989 52.037 0.009 0.000 0.636 162 A CB -0.461 18.552 19.000 0.022 0.000 0.810 162 A HN 0.578 nan 8.150 nan 0.000 0.448 163 S N -1.038 114.640 115.700 -0.037 0.000 2.399 163 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 163 S C 1.815 176.368 174.600 -0.078 0.000 1.022 163 S CA 1.271 59.431 58.200 -0.067 0.000 0.983 163 S CB -0.864 62.285 63.200 -0.086 0.000 0.803 163 S HN 0.624 nan 8.310 nan 0.000 0.480 164 F N 2.308 122.086 119.950 -0.288 0.000 2.102 164 F HA 0.022 4.549 4.527 -0.000 0.000 0.298 164 F C 2.022 177.717 175.800 -0.175 0.000 1.105 164 F CA 1.297 59.098 58.000 -0.331 0.000 1.239 164 F CB -0.154 38.581 39.000 -0.441 0.000 0.991 164 F HN 0.125 nan 8.300 nan 0.000 0.474 165 L N -0.017 121.055 121.223 -0.253 0.000 2.141 165 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 165 L C 1.920 178.639 176.870 -0.252 0.000 1.094 165 L CA 1.031 55.679 54.840 -0.320 0.000 0.763 165 L CB -0.822 41.114 42.059 -0.204 0.000 0.908 165 L HN 0.137 nan 8.230 nan 0.000 0.437 166 D N 0.166 120.467 120.400 -0.166 0.000 2.117 166 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 166 D C 1.789 177.998 176.300 -0.152 0.000 0.982 166 D CA 1.132 55.059 54.000 -0.123 0.000 0.828 166 D CB -0.149 40.604 40.800 -0.078 0.000 0.967 166 D HN 0.240 nan 8.370 nan 0.000 0.464 167 D N 0.159 120.454 120.400 -0.175 0.000 2.144 167 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 167 D C 2.253 178.421 176.300 -0.220 0.000 0.984 167 D CA 0.382 54.285 54.000 -0.162 0.000 0.834 167 D CB -0.158 40.564 40.800 -0.130 0.000 0.955 167 D HN 0.289 nan 8.370 nan 0.000 0.465 168 I N 1.114 121.471 120.570 -0.354 0.000 2.252 168 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 168 I C 2.331 178.136 176.117 -0.521 0.000 1.102 168 I CA 1.033 62.048 61.300 -0.475 0.000 1.385 168 I CB -0.256 37.360 38.000 -0.640 0.000 1.064 168 I HN -0.021 nan 8.210 nan 0.000 0.414 169 S N 0.632 116.108 115.700 -0.373 0.000 2.469 169 S HA -0.115 4.355 4.470 -0.000 0.000 0.238 169 S C 1.796 176.363 174.600 -0.055 0.000 0.998 169 S CA 0.656 58.746 58.200 -0.184 0.000 0.957 169 S CB -0.272 62.883 63.200 -0.075 0.000 0.764 169 S HN 0.310 nan 8.310 nan 0.000 0.514 170 K N 1.208 121.557 120.400 -0.086 0.000 2.288 170 K HA 0.164 4.484 4.320 -0.000 0.000 0.201 170 K C 1.000 177.604 176.600 0.007 0.000 1.048 170 K CA 0.395 56.662 56.287 -0.032 0.000 0.956 170 K CB -0.183 32.288 32.500 -0.049 0.000 0.746 170 K HN 0.525 nan 8.250 nan 0.000 0.461 171 R N 1.281 121.788 120.500 0.011 0.000 2.649 171 R HA 0.103 4.443 4.340 -0.000 0.000 0.270 171 R C 0.363 176.783 176.300 0.200 0.000 1.105 171 R CA -0.272 55.884 56.100 0.093 0.000 1.193 171 R CB 0.427 30.787 30.300 0.099 0.000 1.120 171 R HN 0.097 nan 8.270 nan 0.000 0.561 172 E N 2.170 122.462 120.200 0.153 0.000 2.217 172 E HA 0.007 4.357 4.350 -0.000 0.000 0.279 172 E C -0.622 176.026 176.600 0.079 0.000 1.068 172 E CA -0.103 56.359 56.400 0.103 0.000 0.882 172 E CB 0.699 30.429 29.700 0.050 0.000 1.039 172 E HN 0.294 nan 8.360 nan 0.000 0.418 173 M N 5.417 125.002 119.600 -0.025 0.000 2.162 173 M HA 0.060 4.540 4.480 -0.000 0.000 0.356 173 M C 0.405 176.580 176.300 -0.209 0.000 1.303 173 M CA -0.132 54.958 55.300 -0.352 0.000 1.116 173 M CB 0.930 33.241 32.600 -0.482 0.000 1.632 173 M HN 0.545 nan 8.290 nan 0.000 0.469 174 V N 0.684 120.473 119.914 -0.208 0.000 3.604 174 V HA 0.498 4.618 4.120 -0.000 0.000 0.277 174 V C 0.112 176.125 176.094 -0.134 0.000 1.399 174 V CA 0.151 62.377 62.300 -0.123 0.000 1.034 174 V CB 0.033 31.818 31.823 -0.062 0.000 0.824 174 V HN 0.889 nan 8.190 nan 0.000 0.439 175 E N -0.378 119.709 120.200 -0.189 0.000 2.352 175 E HA 0.618 4.968 4.350 -0.000 0.000 0.280 175 E C -1.501 174.935 176.600 -0.274 0.000 0.930 175 E CA -0.258 56.020 56.400 -0.205 0.000 0.765 175 E CB 2.639 32.290 29.700 -0.082 0.000 1.219 175 E HN 0.218 nan 8.360 nan 0.000 0.434 176 T N 1.745 116.057 114.554 -0.404 0.000 3.105 176 T HA 0.439 4.789 4.350 -0.000 0.000 0.321 176 T C -1.992 172.417 174.700 -0.486 0.000 1.135 176 T CA -0.623 61.291 62.100 -0.310 0.000 1.053 176 T CB 0.593 69.351 68.868 -0.184 0.000 1.133 176 T HN 0.455 nan 8.240 nan 0.000 0.463 177 H N 1.866 120.932 119.070 -0.007 0.000 2.609 177 H HA 0.558 5.114 4.556 -0.000 0.000 0.344 177 H C -1.342 173.946 175.328 -0.068 0.000 1.040 177 H CA -0.490 55.512 56.048 -0.077 0.000 1.216 177 H CB 1.216 30.984 29.762 0.009 0.000 1.529 177 H HN 0.628 nan 8.280 nan 0.000 0.519 178 W N 5.112 126.219 121.300 -0.322 0.000 2.632 178 W HA 0.527 5.187 4.660 -0.000 0.000 0.328 178 W C -1.907 174.347 176.519 -0.442 0.000 1.044 178 W CA -0.776 56.429 57.345 -0.234 0.000 1.225 178 W CB 0.942 30.313 29.460 -0.149 0.000 1.396 178 W HN 0.487 nan 8.180 nan 0.000 0.499 179 Y N 4.080 123.828 120.300 -0.919 0.000 2.477 179 Y HA 0.299 4.849 4.550 -0.000 0.000 0.347 179 Y C -0.123 175.005 175.900 -1.286 0.000 0.981 179 Y CA -1.517 56.052 58.100 -0.885 0.000 1.033 179 Y CB 2.033 40.236 38.460 -0.429 0.000 1.245 179 Y HN 0.314 nan 8.280 nan 0.000 0.455 180 K N 3.949 123.832 120.400 -0.861 0.000 2.250 180 K HA 0.276 4.596 4.320 -0.000 0.000 0.280 180 K C 0.200 176.649 176.600 -0.252 0.000 1.098 180 K CA -0.205 55.751 56.287 -0.551 0.000 0.916 180 K CB 0.271 32.625 32.500 -0.245 0.000 1.209 180 K HN 0.719 nan 8.250 nan 0.000 0.461 181 I N 2.524 122.964 120.570 -0.217 0.000 2.202 181 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 181 I C 0.682 176.749 176.117 -0.082 0.000 1.091 181 I CA 1.301 62.518 61.300 -0.139 0.000 1.368 181 I CB -1.120 36.799 38.000 -0.135 0.000 1.058 181 I HN 0.751 nan 8.210 nan 0.000 0.410 182 D N -2.297 118.065 120.400 -0.063 0.000 2.779 182 D HA 0.066 4.706 4.640 -0.000 0.000 0.331 182 D C 0.455 176.750 176.300 -0.008 0.000 1.331 182 D CA -0.539 53.445 54.000 -0.026 0.000 0.866 182 D CB 0.464 41.256 40.800 -0.013 0.000 1.409 182 D HN -0.281 nan 8.370 nan 0.000 0.486 183 E N -0.840 119.365 120.200 0.009 0.000 2.333 183 E HA -0.037 4.313 4.350 -0.000 0.000 0.200 183 E C 1.426 178.039 176.600 0.021 0.000 1.010 183 E CA 1.565 57.978 56.400 0.022 0.000 0.841 183 E CB -0.046 29.671 29.700 0.027 0.000 0.757 183 E HN 0.460 nan 8.360 nan 0.000 0.508 184 V N -3.545 116.378 119.914 0.016 0.000 3.199 184 V HA 0.335 4.455 4.120 -0.000 0.000 0.331 184 V C 0.067 176.162 176.094 0.002 0.000 1.446 184 V CA -0.384 61.920 62.300 0.008 0.000 1.120 184 V CB 0.761 32.603 31.823 0.031 0.000 1.051 184 V HN -0.137 nan 8.190 nan 0.000 0.495 185 T N 1.920 116.468 114.554 -0.010 0.000 2.971 185 T HA 0.679 5.029 4.350 -0.000 0.000 0.304 185 T C -0.232 174.418 174.700 -0.083 0.000 1.038 185 T CA 0.131 62.210 62.100 -0.035 0.000 1.007 185 T CB 2.024 70.871 68.868 -0.035 0.000 1.055 185 T HN 0.668 nan 8.240 nan 0.000 0.451 186 T N 0.452 114.947 114.554 -0.097 0.000 2.916 186 T HA 0.845 5.195 4.350 -0.000 0.000 0.292 186 T C -1.298 173.273 174.700 -0.215 0.000 1.055 186 T CA -0.980 61.003 62.100 -0.194 0.000 1.009 186 T CB 1.840 70.705 68.868 -0.005 0.000 1.118 186 T HN 0.460 nan 8.240 nan 0.000 0.497 187 L N 1.094 122.140 121.223 -0.294 0.000 2.436 187 L HA 0.751 5.091 4.340 -0.000 0.000 0.268 187 L C -1.008 175.821 176.870 -0.069 0.000 0.974 187 L CA -0.084 54.639 54.840 -0.196 0.000 0.826 187 L CB 2.345 44.282 42.059 -0.203 0.000 1.291 187 L HN 0.965 nan 8.230 nan 0.000 0.406 188 T N 4.043 118.590 114.554 -0.011 0.000 2.809 188 T HA 0.408 4.758 4.350 -0.000 0.000 0.284 188 T C -1.041 173.704 174.700 0.075 0.000 0.992 188 T CA -0.372 61.795 62.100 0.111 0.000 0.957 188 T CB 1.313 70.278 68.868 0.161 0.000 0.942 188 T HN 0.627 nan 8.240 nan 0.000 0.439 189 E N 2.356 122.651 120.200 0.159 0.000 2.129 189 E HA 0.499 4.849 4.350 -0.000 0.000 0.268 189 E C -0.990 175.701 176.600 0.151 0.000 0.900 189 E CA -0.447 56.037 56.400 0.139 0.000 0.755 189 E CB 1.017 30.825 29.700 0.179 0.000 1.117 189 E HN 0.533 nan 8.360 nan 0.000 0.410 190 S N 3.411 119.164 115.700 0.088 0.000 2.503 190 S HA 0.523 4.993 4.470 -0.000 0.000 0.301 190 S C -1.082 173.513 174.600 -0.008 0.000 1.087 190 S CA -0.612 57.586 58.200 -0.004 0.000 1.042 190 S CB 1.456 64.646 63.200 -0.017 0.000 1.043 190 S HN 0.303 nan 8.310 nan 0.000 0.489 191 V N 5.211 125.042 119.914 -0.139 0.000 2.448 191 V HA 0.516 4.635 4.120 -0.000 0.000 0.295 191 V C -1.413 174.560 176.094 -0.202 0.000 1.025 191 V CA -0.545 61.724 62.300 -0.051 0.000 0.859 191 V CB 0.823 32.649 31.823 0.005 0.000 0.988 191 V HN 0.887 nan 8.190 nan 0.000 0.431 192 Y N 3.698 124.017 120.300 0.032 0.000 2.429 192 Y HA 0.702 5.252 4.550 -0.000 0.000 0.342 192 Y C 0.374 176.294 175.900 0.032 0.000 1.004 192 Y CA -0.894 57.221 58.100 0.025 0.000 1.075 192 Y CB 1.844 40.316 38.460 0.020 0.000 1.214 192 Y HN 0.415 nan 8.280 nan 0.000 0.455 193 K N 0.000 120.502 120.400 0.170 0.000 2.780 193 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 193 K CA 0.000 56.353 56.287 0.110 0.000 0.838 193 K CB 0.000 32.539 32.500 0.064 0.000 1.064 193 K HN 0.000 nan 8.250 nan 0.000 0.543