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 2rcv_1_A DATA FIRST_RESID 2 DATA SEQUENCE AYELPELPYA YDALEPHIDK ETMTIHHTKH HNTYVTNLNK AVEGNTALAN DATA SEQUENCE KSVEELVADL DSVPENIRTA VRNNGGGHAN HKLFWTLLSP NGGGEPTGAL DATA SEQUENCE AEEINSVFGS FDKFKEQFAA AAAGRFGSGW AWLVVNNGKL EITSTPNQDS DATA SEQUENCE PLSEGKTPIL GLDVWEHAYY LNYQNRRPDY ISAFWNVVNW DEVARLYSER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.450 177.584 -0.224 0.000 1.274 2 A CA 0.000 51.908 52.037 -0.215 0.000 0.836 2 A CB 0.000 18.904 19.000 -0.160 0.000 0.831 3 Y N 0.965 121.274 120.300 0.015 0.000 2.379 3 Y HA 0.502 5.187 4.550 0.225 0.000 0.337 3 Y C 1.022 176.898 175.900 -0.041 0.000 1.238 3 Y CA 0.604 58.718 58.100 0.024 0.000 1.405 3 Y CB 0.597 39.065 38.460 0.012 0.000 1.310 3 Y HN 0.477 nan 8.280 nan 0.000 0.569 4 E N 1.087 121.379 120.200 0.153 0.000 2.369 4 E HA 0.355 4.840 4.350 0.225 0.000 0.270 4 E C -1.699 174.920 176.600 0.031 0.000 0.909 4 E CA -1.376 55.053 56.400 0.047 0.000 0.775 4 E CB 2.427 32.161 29.700 0.056 0.000 1.270 4 E HN 0.359 nan 8.360 nan 0.000 0.445 5 L N 4.035 125.225 121.223 -0.056 0.000 2.361 5 L HA 0.260 4.735 4.340 0.225 0.000 0.278 5 L C -2.179 174.723 176.870 0.053 0.000 1.113 5 L CA -1.107 53.663 54.840 -0.116 0.000 0.849 5 L CB 0.197 42.109 42.059 -0.245 0.000 1.155 5 L HN 0.318 nan 8.230 nan 0.000 0.452 6 P HA 0.154 nan 4.420 nan 0.000 0.275 6 P C -1.208 176.218 177.300 0.210 0.000 1.228 6 P CA -0.515 62.718 63.100 0.220 0.000 0.786 6 P CB 0.691 32.577 31.700 0.310 0.000 0.927 7 E N 2.584 122.832 120.200 0.079 0.000 2.366 7 E HA 0.282 4.767 4.350 0.225 0.000 0.266 7 E C -0.292 176.161 176.600 -0.244 0.000 1.051 7 E CA -0.853 55.528 56.400 -0.032 0.000 0.884 7 E CB 0.474 30.152 29.700 -0.037 0.000 1.006 7 E HN 0.336 nan 8.360 nan 0.000 0.417 8 L N 2.977 123.862 121.223 -0.564 0.000 2.439 8 L HA 0.119 4.595 4.340 0.225 0.000 0.269 8 L C -1.531 174.920 176.870 -0.697 0.000 1.179 8 L CA -1.654 52.681 54.840 -0.840 0.000 0.828 8 L CB 0.423 41.740 42.059 -1.235 0.000 1.106 8 L HN 0.562 nan 8.230 nan 0.000 0.467 9 P HA -0.001 nan 4.420 nan 0.000 0.245 9 P C -1.301 175.741 177.300 -0.429 0.000 1.212 9 P CA 0.762 63.567 63.100 -0.492 0.000 0.774 9 P CB 0.114 31.639 31.700 -0.291 0.000 0.999 10 Y N -3.773 116.431 120.300 -0.161 0.000 2.744 10 Y HA 0.746 5.246 4.550 -0.083 0.000 0.330 10 Y C -0.420 175.356 175.900 -0.207 0.000 1.263 10 Y CA -3.001 55.016 58.100 -0.139 0.000 1.065 10 Y CB 0.034 38.433 38.460 -0.102 0.000 1.306 10 Y HN -0.258 nan 8.280 nan 0.000 0.459 11 A N 0.023 122.913 122.820 0.116 0.000 2.366 11 A HA 0.315 4.771 4.320 0.225 0.000 0.249 11 A C -0.124 177.504 177.584 0.073 0.000 1.084 11 A CA -0.327 51.746 52.037 0.060 0.000 0.794 11 A CB -0.326 18.733 19.000 0.099 0.000 1.034 11 A HN 0.840 nan 8.150 nan 0.000 0.491 12 Y N 0.217 120.557 120.300 0.066 0.000 2.403 12 Y HA -0.171 4.566 4.550 0.312 0.000 0.291 12 Y C 1.712 177.660 175.900 0.079 0.000 1.143 12 Y CA 2.010 60.149 58.100 0.066 0.000 1.257 12 Y CB 0.027 38.507 38.460 0.033 0.000 0.984 12 Y HN 0.773 nan 8.280 nan 0.000 0.550 13 D N -1.353 119.163 120.400 0.193 0.000 2.363 13 D HA 0.140 4.915 4.640 0.225 0.000 0.214 13 D C 1.636 177.979 176.300 0.072 0.000 1.093 13 D CA 0.597 54.669 54.000 0.122 0.000 0.837 13 D CB -0.382 40.476 40.800 0.096 0.000 0.948 13 D HN 0.173 nan 8.370 nan 0.000 0.507 14 A N 0.480 123.336 122.820 0.059 0.000 2.121 14 A HA 0.045 4.500 4.320 0.225 0.000 0.218 14 A C 1.960 179.512 177.584 -0.054 0.000 1.154 14 A CA 0.560 52.598 52.037 0.002 0.000 0.679 14 A CB -0.488 18.517 19.000 0.008 0.000 0.795 14 A HN 0.348 nan 8.150 nan 0.000 0.458 15 L N -0.060 121.135 121.223 -0.048 0.000 2.700 15 L HA 0.141 4.616 4.340 0.225 0.000 0.234 15 L C 0.008 176.934 176.870 0.092 0.000 1.156 15 L CA -0.378 54.465 54.840 0.006 0.000 0.946 15 L CB -0.106 41.934 42.059 -0.032 0.000 1.216 15 L HN 0.239 nan 8.230 nan 0.000 0.493 16 E N 2.310 122.528 120.200 0.031 0.000 2.398 16 E HA 0.050 4.536 4.350 0.225 0.000 0.263 16 E C -1.460 175.028 176.600 -0.187 0.000 1.046 16 E CA -0.965 55.416 56.400 -0.033 0.000 0.908 16 E CB 0.968 30.660 29.700 -0.012 0.000 0.963 16 E HN 0.047 nan 8.360 nan 0.000 0.431 17 P HA 0.051 nan 4.420 nan 0.000 0.262 17 P C 0.583 177.804 177.300 -0.131 0.000 1.304 17 P CA 0.308 63.286 63.100 -0.204 0.000 0.859 17 P CB 0.316 31.907 31.700 -0.182 0.000 1.310 18 H N 0.891 120.047 119.070 0.144 0.000 2.319 18 H HA 0.054 4.733 4.556 0.206 0.000 0.299 18 H C 1.029 176.567 175.328 0.350 0.000 1.092 18 H CA 0.990 57.179 56.048 0.236 0.000 1.302 18 H CB -0.019 29.830 29.762 0.144 0.000 1.373 18 H HN 0.240 nan 8.280 nan 0.000 0.497 19 I N 2.957 123.738 120.570 0.353 0.000 2.478 19 I HA 0.047 4.353 4.170 0.225 0.000 0.287 19 I C -0.417 175.841 176.117 0.235 0.000 1.042 19 I CA -0.958 60.563 61.300 0.368 0.000 1.067 19 I CB 2.366 40.600 38.000 0.391 0.000 1.233 19 I HN 0.074 nan 8.210 nan 0.000 0.431 20 D N 6.299 126.822 120.400 0.205 0.000 2.362 20 D HA -0.004 4.771 4.640 0.225 0.000 0.242 20 D C 0.681 177.079 176.300 0.162 0.000 1.132 20 D CA -0.413 53.667 54.000 0.134 0.000 0.907 20 D CB 1.804 42.655 40.800 0.085 0.000 1.195 20 D HN 0.568 nan 8.370 nan 0.000 0.429 21 K N 1.081 121.559 120.400 0.129 0.000 2.063 21 K HA -0.272 4.183 4.320 0.225 0.000 0.208 21 K C 1.826 178.518 176.600 0.153 0.000 1.048 21 K CA 1.612 57.991 56.287 0.154 0.000 0.928 21 K CB -0.013 32.553 32.500 0.110 0.000 0.713 21 K HN 0.608 nan 8.250 nan 0.000 0.442 22 E N -0.440 119.825 120.200 0.108 0.000 2.077 22 E HA -0.160 4.325 4.350 0.225 0.000 0.193 22 E C 1.593 178.279 176.600 0.143 0.000 0.989 22 E CA 1.753 58.208 56.400 0.090 0.000 0.800 22 E CB 0.028 29.765 29.700 0.061 0.000 0.746 22 E HN 0.299 nan 8.360 nan 0.000 0.452 23 T N 1.042 115.706 114.554 0.183 0.000 2.708 23 T HA -0.148 4.338 4.350 0.225 0.000 0.266 23 T C 1.784 176.702 174.700 0.363 0.000 1.037 23 T CA 1.387 63.636 62.100 0.248 0.000 1.146 23 T CB -0.081 68.941 68.868 0.257 0.000 0.865 23 T HN 0.173 nan 8.240 nan 0.000 0.435 24 M N 1.264 121.087 119.600 0.372 0.000 2.108 24 M HA -0.085 4.530 4.480 0.225 0.000 0.261 24 M C 2.514 179.101 176.300 0.478 0.000 1.066 24 M CA 1.564 57.120 55.300 0.426 0.000 1.107 24 M CB -1.858 30.958 32.600 0.360 0.000 1.356 24 M HN 0.239 nan 8.290 nan 0.000 0.406 25 T N 1.292 116.061 114.554 0.358 0.000 2.674 25 T HA -0.079 4.406 4.350 0.225 0.000 0.265 25 T C 1.971 176.758 174.700 0.145 0.000 1.039 25 T CA 1.386 63.547 62.100 0.101 0.000 1.150 25 T CB -0.260 68.533 68.868 -0.125 0.000 0.864 25 T HN 0.312 nan 8.240 nan 0.000 0.427 26 I N -0.035 120.631 120.570 0.160 0.000 2.252 26 I HA -0.161 4.144 4.170 0.225 0.000 0.245 26 I C 2.461 178.738 176.117 0.268 0.000 1.102 26 I CA 1.369 62.743 61.300 0.124 0.000 1.385 26 I CB -0.473 37.587 38.000 0.099 0.000 1.064 26 I HN 0.400 nan 8.210 nan 0.000 0.414 27 H N -0.276 118.990 119.070 0.326 0.000 2.352 27 H HA -0.247 4.441 4.556 0.220 0.000 0.299 27 H C 2.433 178.082 175.328 0.535 0.000 1.097 27 H CA 1.838 58.170 56.048 0.474 0.000 1.311 27 H CB 0.136 30.273 29.762 0.626 0.000 1.377 27 H HN 0.389 nan 8.280 nan 0.000 0.504 28 H N -0.578 118.724 119.070 0.388 0.000 2.306 28 H HA -0.088 4.632 4.556 0.273 0.000 0.307 28 H C 2.323 177.757 175.328 0.176 0.000 1.061 28 H CA 1.732 57.918 56.048 0.229 0.000 1.359 28 H CB 0.056 29.771 29.762 -0.078 0.000 1.407 28 H HN 0.482 nan 8.280 nan 0.000 0.517 29 T N -1.258 113.324 114.554 0.047 0.000 3.035 29 T HA 0.002 4.487 4.350 0.225 0.000 0.268 29 T C 1.574 176.203 174.700 -0.118 0.000 1.109 29 T CA 0.568 62.602 62.100 -0.110 0.000 1.119 29 T CB 0.221 69.045 68.868 -0.074 0.000 0.900 29 T HN 0.131 nan 8.240 nan 0.000 0.503 30 K N -0.028 120.314 120.400 -0.097 0.000 2.313 30 K HA 0.239 4.694 4.320 0.225 0.000 0.215 30 K C 2.358 178.801 176.600 -0.260 0.000 1.109 30 K CA 0.562 56.720 56.287 -0.216 0.000 0.895 30 K CB -0.708 31.597 32.500 -0.326 0.000 1.234 30 K HN 0.346 nan 8.250 nan 0.000 0.463 31 H N 0.703 119.697 119.070 -0.127 0.000 2.270 31 H HA -0.107 4.580 4.556 0.218 0.000 0.299 31 H C 2.222 177.373 175.328 -0.295 0.000 1.077 31 H CA 1.837 57.709 56.048 -0.293 0.000 1.294 31 H CB -0.410 29.165 29.762 -0.310 0.000 1.371 31 H HN 0.434 nan 8.280 nan 0.000 0.491 32 H N 0.605 119.680 119.070 0.007 0.000 2.321 32 H HA -0.119 4.566 4.556 0.214 0.000 0.300 32 H C 2.418 177.758 175.328 0.020 0.000 1.087 32 H CA 0.851 56.950 56.048 0.084 0.000 1.319 32 H CB 0.201 30.168 29.762 0.341 0.000 1.379 32 H HN 0.282 nan 8.280 nan 0.000 0.501 33 N N -0.322 118.363 118.700 -0.024 0.000 2.149 33 N HA -0.151 4.724 4.740 0.225 0.000 0.188 33 N C 1.490 176.936 175.510 -0.107 0.000 1.019 33 N CA 1.785 54.752 53.050 -0.139 0.000 0.857 33 N CB -0.068 38.314 38.487 -0.176 0.000 0.997 33 N HN 0.336 nan 8.380 nan 0.000 0.426 34 T N 0.031 114.488 114.554 -0.163 0.000 2.788 34 T HA -0.107 4.379 4.350 0.225 0.000 0.268 34 T C 1.337 175.970 174.700 -0.111 0.000 1.044 34 T CA 1.012 62.998 62.100 -0.189 0.000 1.139 34 T CB -0.316 68.371 68.868 -0.302 0.000 0.867 34 T HN 0.311 nan 8.240 nan 0.000 0.454 35 Y N 0.948 121.266 120.300 0.030 0.000 2.242 35 Y HA -0.048 4.633 4.550 0.219 0.000 0.291 35 Y C 2.515 178.419 175.900 0.006 0.000 1.137 35 Y CA -0.171 57.958 58.100 0.048 0.000 1.181 35 Y CB -1.066 37.454 38.460 0.100 0.000 0.989 35 Y HN 0.036 nan 8.280 nan 0.000 0.527 36 V N -0.922 119.049 119.914 0.095 0.000 2.307 36 V HA -0.273 3.982 4.120 0.225 0.000 0.245 36 V C 2.202 178.283 176.094 -0.021 0.000 1.045 36 V CA 2.329 64.575 62.300 -0.090 0.000 1.024 36 V CB -1.135 30.558 31.823 -0.216 0.000 0.651 36 V HN 0.392 nan 8.190 nan 0.000 0.449 37 T N 0.562 115.106 114.554 -0.018 0.000 2.684 37 T HA -0.177 4.308 4.350 0.225 0.000 0.267 37 T C 1.825 176.540 174.700 0.025 0.000 1.036 37 T CA 1.762 63.858 62.100 -0.006 0.000 1.148 37 T CB -0.386 68.465 68.868 -0.028 0.000 0.863 37 T HN 0.409 nan 8.240 nan 0.000 0.436 38 N N 1.066 119.792 118.700 0.043 0.000 2.309 38 N HA 0.011 4.886 4.740 0.225 0.000 0.182 38 N C 1.689 177.248 175.510 0.080 0.000 1.018 38 N CA 0.429 53.518 53.050 0.065 0.000 0.876 38 N CB -0.480 38.059 38.487 0.088 0.000 0.972 38 N HN 0.225 nan 8.380 nan 0.000 0.434 39 L N 1.458 122.732 121.223 0.086 0.000 2.056 39 L HA 0.024 4.499 4.340 0.225 0.000 0.207 39 L C 1.512 178.462 176.870 0.134 0.000 1.078 39 L CA 1.631 56.521 54.840 0.084 0.000 0.749 39 L CB -0.771 41.300 42.059 0.019 0.000 0.901 39 L HN 0.034 nan 8.230 nan 0.000 0.433 40 N N 0.120 118.905 118.700 0.142 0.000 2.223 40 N HA -0.170 4.705 4.740 0.225 0.000 0.185 40 N C 1.708 177.273 175.510 0.091 0.000 1.016 40 N CA 1.304 54.443 53.050 0.147 0.000 0.863 40 N CB -0.124 38.422 38.487 0.098 0.000 0.983 40 N HN 0.486 nan 8.380 nan 0.000 0.429 41 K N 0.631 121.072 120.400 0.069 0.000 2.155 41 K HA 0.085 4.540 4.320 0.225 0.000 0.203 41 K C 2.042 178.676 176.600 0.057 0.000 1.052 41 K CA 0.930 57.247 56.287 0.051 0.000 0.948 41 K CB 0.019 32.543 32.500 0.040 0.000 0.728 41 K HN 0.088 nan 8.250 nan 0.000 0.448 42 A N 1.294 124.156 122.820 0.070 0.000 1.873 42 A HA -0.099 4.356 4.320 0.225 0.000 0.215 42 A C 2.194 179.821 177.584 0.072 0.000 1.186 42 A CA 1.606 53.683 52.037 0.067 0.000 0.616 42 A CB -0.525 18.517 19.000 0.071 0.000 0.823 42 A HN 0.190 nan 8.150 nan 0.000 0.442 43 V N -1.475 118.498 119.914 0.098 0.000 3.646 43 V HA 0.157 4.413 4.120 0.225 0.000 0.277 43 V C 0.594 176.730 176.094 0.071 0.000 1.274 43 V CA 0.440 62.801 62.300 0.101 0.000 1.164 43 V CB -1.150 30.774 31.823 0.168 0.000 0.926 43 V HN 0.522 nan 8.190 nan 0.000 0.442 44 E N 1.296 121.531 120.200 0.058 0.000 2.415 44 E HA 0.368 4.853 4.350 0.225 0.000 0.260 44 E C 1.344 177.960 176.600 0.027 0.000 1.016 44 E CA 0.945 57.367 56.400 0.036 0.000 0.924 44 E CB -0.066 29.653 29.700 0.030 0.000 0.961 44 E HN 0.697 nan 8.360 nan 0.000 0.459 45 G N 4.527 113.339 108.800 0.019 0.000 2.232 45 G HA2 -0.265 3.830 3.960 0.225 0.000 0.226 45 G HA3 -0.265 3.830 3.960 0.225 0.000 0.226 45 G C 0.310 175.220 174.900 0.017 0.000 0.996 45 G CA 0.070 45.179 45.100 0.015 0.000 0.626 45 G HN 0.597 nan 8.290 nan 0.000 0.509 46 N N 1.567 120.281 118.700 0.025 0.000 2.949 46 N HA 0.355 5.230 4.740 0.225 0.000 0.243 46 N C 1.538 177.062 175.510 0.023 0.000 1.113 46 N CA 0.667 53.733 53.050 0.027 0.000 0.980 46 N CB 0.334 38.844 38.487 0.038 0.000 1.256 46 N HN 0.189 nan 8.380 nan 0.000 0.508 47 T N 0.891 115.452 114.554 0.012 0.000 2.699 47 T HA -0.198 4.288 4.350 0.225 0.000 0.268 47 T C 1.845 176.550 174.700 0.008 0.000 1.036 47 T CA 1.831 63.934 62.100 0.003 0.000 1.147 47 T CB -0.022 68.846 68.868 -0.000 0.000 0.862 47 T HN 0.588 nan 8.240 nan 0.000 0.446 48 A N 1.475 124.305 122.820 0.016 0.000 1.859 48 A HA -0.070 4.385 4.320 0.225 0.000 0.217 48 A C 2.353 179.957 177.584 0.034 0.000 1.198 48 A CA 1.532 53.582 52.037 0.021 0.000 0.629 48 A CB -1.001 18.011 19.000 0.021 0.000 0.830 48 A HN 0.485 nan 8.150 nan 0.000 0.446 49 L N -0.913 120.338 121.223 0.047 0.000 2.046 49 L HA -0.197 4.278 4.340 0.225 0.000 0.208 49 L C 3.091 180.026 176.870 0.109 0.000 1.077 49 L CA 1.104 55.991 54.840 0.078 0.000 0.747 49 L CB -0.644 41.466 42.059 0.086 0.000 0.896 49 L HN 0.463 nan 8.230 nan 0.000 0.432 50 A N 0.107 122.968 122.820 0.068 0.000 1.972 50 A HA -0.193 4.262 4.320 0.225 0.000 0.219 50 A C 1.966 179.510 177.584 -0.067 0.000 1.169 50 A CA 1.673 53.707 52.037 -0.004 0.000 0.635 50 A CB -0.521 18.448 19.000 -0.051 0.000 0.810 50 A HN 0.454 nan 8.150 nan 0.000 0.446 51 N N 0.232 118.923 118.700 -0.017 0.000 2.459 51 N HA -0.029 4.846 4.740 0.225 0.000 0.181 51 N C 0.180 175.701 175.510 0.017 0.000 1.046 51 N CA 0.687 53.726 53.050 -0.018 0.000 0.904 51 N CB -0.031 38.453 38.487 -0.005 0.000 0.964 51 N HN 0.569 nan 8.380 nan 0.000 0.444 52 K N 0.991 121.431 120.400 0.066 0.000 2.118 52 K HA 0.205 4.660 4.320 0.225 0.000 0.264 52 K C 0.580 177.290 176.600 0.184 0.000 1.000 52 K CA -0.434 55.912 56.287 0.098 0.000 0.929 52 K CB 1.159 33.714 32.500 0.090 0.000 1.021 52 K HN -0.004 nan 8.250 nan 0.000 0.463 53 S N 0.181 115.972 115.700 0.152 0.000 2.584 53 S HA -0.030 4.575 4.470 0.225 0.000 0.270 53 S C 1.260 175.983 174.600 0.204 0.000 1.346 53 S CA -0.747 57.575 58.200 0.204 0.000 1.018 53 S CB 1.239 64.501 63.200 0.104 0.000 0.899 53 S HN 0.470 nan 8.310 nan 0.000 0.542 54 V N 1.492 121.509 119.914 0.171 0.000 2.469 54 V HA -0.158 4.097 4.120 0.225 0.000 0.251 54 V C 2.248 178.295 176.094 -0.079 0.000 1.064 54 V CA 2.532 64.785 62.300 -0.078 0.000 1.066 54 V CB -1.137 30.545 31.823 -0.235 0.000 0.667 54 V HN 0.955 nan 8.190 nan 0.000 0.461 55 E N 0.214 120.379 120.200 -0.057 0.000 2.072 55 E HA -0.201 4.284 4.350 0.225 0.000 0.191 55 E C 2.147 178.717 176.600 -0.050 0.000 0.985 55 E CA 1.748 58.103 56.400 -0.076 0.000 0.801 55 E CB -0.249 29.412 29.700 -0.066 0.000 0.750 55 E HN 0.739 nan 8.360 nan 0.000 0.452 56 E N 0.063 120.257 120.200 -0.010 0.000 2.110 56 E HA -0.169 4.317 4.350 0.225 0.000 0.193 56 E C 1.923 178.524 176.600 0.001 0.000 0.988 56 E CA 0.575 56.975 56.400 -0.000 0.000 0.804 56 E CB -0.077 29.638 29.700 0.024 0.000 0.745 56 E HN 0.084 nan 8.360 nan 0.000 0.458 57 L N 0.855 122.087 121.223 0.015 0.000 1.994 57 L HA -0.163 4.312 4.340 0.225 0.000 0.208 57 L C 2.392 179.249 176.870 -0.020 0.000 1.071 57 L CA 1.610 56.460 54.840 0.016 0.000 0.745 57 L CB -0.508 41.569 42.059 0.030 0.000 0.892 57 L HN 0.142 nan 8.230 nan 0.000 0.431 58 V N -2.848 117.033 119.914 -0.054 0.000 2.970 58 V HA 0.012 4.268 4.120 0.225 0.000 0.260 58 V C 2.406 178.458 176.094 -0.071 0.000 1.100 58 V CA 1.124 63.381 62.300 -0.072 0.000 1.122 58 V CB -1.778 29.977 31.823 -0.114 0.000 0.721 58 V HN 0.417 nan 8.190 nan 0.000 0.483 59 A N 0.159 122.941 122.820 -0.063 0.000 2.067 59 A HA -0.054 4.401 4.320 0.225 0.000 0.219 59 A C 1.059 178.618 177.584 -0.041 0.000 1.158 59 A CA 1.530 53.531 52.037 -0.060 0.000 0.661 59 A CB -0.302 18.667 19.000 -0.051 0.000 0.801 59 A HN 0.647 nan 8.150 nan 0.000 0.452 60 D N -0.486 119.898 120.400 -0.028 0.000 2.468 60 D HA 0.315 5.091 4.640 0.225 0.000 0.272 60 D C -0.059 176.235 176.300 -0.009 0.000 1.221 60 D CA -0.356 53.634 54.000 -0.016 0.000 0.860 60 D CB 1.084 41.879 40.800 -0.008 0.000 1.190 60 D HN 0.024 nan 8.370 nan 0.000 0.509 61 L N 0.740 121.955 121.223 -0.013 0.000 2.275 61 L HA -0.065 4.410 4.340 0.225 0.000 0.215 61 L C 1.806 178.677 176.870 0.002 0.000 1.119 61 L CA 1.369 56.206 54.840 -0.005 0.000 0.790 61 L CB -0.152 41.902 42.059 -0.008 0.000 0.919 61 L HN 0.154 nan 8.230 nan 0.000 0.443 62 D N -1.320 119.080 120.400 -0.001 0.000 2.264 62 D HA -0.084 4.691 4.640 0.225 0.000 0.208 62 D C 1.765 178.068 176.300 0.006 0.000 0.966 62 D CA 0.966 54.968 54.000 0.003 0.000 0.864 62 D CB 0.199 40.999 40.800 0.000 0.000 0.933 62 D HN 0.256 nan 8.370 nan 0.000 0.499 63 S N 0.122 115.826 115.700 0.006 0.000 2.593 63 S HA 0.073 4.678 4.470 0.225 0.000 0.217 63 S C 0.700 175.309 174.600 0.015 0.000 0.966 63 S CA -0.186 58.020 58.200 0.010 0.000 0.914 63 S CB 0.776 63.982 63.200 0.010 0.000 0.776 63 S HN -0.025 nan 8.310 nan 0.000 0.523 64 V N 3.559 123.483 119.914 0.016 0.000 2.481 64 V HA 0.300 4.555 4.120 0.225 0.000 0.286 64 V C -2.398 173.708 176.094 0.021 0.000 1.042 64 V CA -2.344 59.969 62.300 0.022 0.000 0.928 64 V CB 0.988 32.825 31.823 0.023 0.000 0.986 64 V HN 0.047 nan 8.190 nan 0.000 0.462 65 P HA 0.043 nan 4.420 nan 0.000 0.264 65 P C 0.724 178.037 177.300 0.022 0.000 1.183 65 P CA 0.239 63.352 63.100 0.021 0.000 0.763 65 P CB 0.480 32.193 31.700 0.023 0.000 0.807 66 E N 2.344 122.555 120.200 0.019 0.000 2.209 66 E HA -0.234 4.251 4.350 0.225 0.000 0.196 66 E C 1.506 178.119 176.600 0.022 0.000 0.993 66 E CA 1.000 57.412 56.400 0.020 0.000 0.819 66 E CB -0.263 29.447 29.700 0.017 0.000 0.745 66 E HN 0.563 nan 8.360 nan 0.000 0.477 67 N N 1.568 120.282 118.700 0.023 0.000 2.459 67 N HA -0.134 4.742 4.740 0.225 0.000 0.181 67 N C 1.592 177.119 175.510 0.029 0.000 1.046 67 N CA 1.016 54.081 53.050 0.024 0.000 0.904 67 N CB -0.099 38.401 38.487 0.022 0.000 0.964 67 N HN 0.413 nan 8.380 nan 0.000 0.444 68 I N -4.495 116.093 120.570 0.031 0.000 4.310 68 I HA 0.357 4.663 4.170 0.225 0.000 0.328 68 I C 1.919 178.058 176.117 0.037 0.000 1.406 68 I CA -0.665 60.658 61.300 0.037 0.000 1.174 68 I CB 0.271 38.296 38.000 0.040 0.000 1.279 68 I HN -0.195 nan 8.210 nan 0.000 0.471 69 R N 1.636 122.155 120.500 0.032 0.000 2.081 69 R HA -0.104 4.371 4.340 0.225 0.000 0.235 69 R C 1.822 178.142 176.300 0.033 0.000 1.131 69 R CA 2.460 58.578 56.100 0.029 0.000 0.960 69 R CB -0.249 30.066 30.300 0.024 0.000 0.856 69 R HN 0.385 nan 8.270 nan 0.000 0.436 70 T N 0.399 114.976 114.554 0.039 0.000 2.746 70 T HA -0.101 4.385 4.350 0.225 0.000 0.267 70 T C 1.767 176.502 174.700 0.058 0.000 1.039 70 T CA 1.337 63.466 62.100 0.048 0.000 1.142 70 T CB -0.265 68.634 68.868 0.050 0.000 0.866 70 T HN 0.464 nan 8.240 nan 0.000 0.444 71 A N 0.869 123.724 122.820 0.058 0.000 1.902 71 A HA -0.039 4.417 4.320 0.225 0.000 0.217 71 A C 2.567 180.188 177.584 0.062 0.000 1.181 71 A CA 1.319 53.397 52.037 0.069 0.000 0.623 71 A CB -0.928 18.111 19.000 0.064 0.000 0.818 71 A HN 0.361 nan 8.150 nan 0.000 0.443 72 V N 0.040 119.981 119.914 0.045 0.000 2.358 72 V HA -0.226 4.029 4.120 0.225 0.000 0.246 72 V C 2.615 178.716 176.094 0.011 0.000 1.047 72 V CA 2.143 64.459 62.300 0.028 0.000 1.035 72 V CB -0.832 31.007 31.823 0.026 0.000 0.658 72 V HN 0.680 nan 8.190 nan 0.000 0.452 73 R N 0.559 121.070 120.500 0.018 0.000 2.082 73 R HA -0.208 4.267 4.340 0.225 0.000 0.234 73 R C 2.237 178.545 176.300 0.013 0.000 1.136 73 R CA 2.313 58.419 56.100 0.010 0.000 0.935 73 R CB -0.318 29.997 30.300 0.025 0.000 0.842 73 R HN 0.522 nan 8.270 nan 0.000 0.430 74 N N 0.541 119.271 118.700 0.051 0.000 2.106 74 N HA -0.114 4.761 4.740 0.225 0.000 0.188 74 N C 1.366 176.885 175.510 0.015 0.000 1.029 74 N CA 1.357 54.452 53.050 0.075 0.000 0.848 74 N CB -0.488 38.090 38.487 0.151 0.000 1.007 74 N HN 0.358 nan 8.380 nan 0.000 0.423 75 N N 0.210 118.950 118.700 0.066 0.000 2.333 75 N HA -0.001 4.874 4.740 0.225 0.000 0.178 75 N C 1.783 177.296 175.510 0.005 0.000 1.018 75 N CA 0.797 53.904 53.050 0.096 0.000 0.882 75 N CB -0.217 38.371 38.487 0.168 0.000 0.984 75 N HN 0.254 nan 8.380 nan 0.000 0.434 76 G N 0.697 109.480 108.800 -0.029 0.000 2.402 76 G HA2 -0.136 3.959 3.960 0.225 0.000 0.216 76 G HA3 -0.136 3.959 3.960 0.225 0.000 0.216 76 G C 1.575 176.410 174.900 -0.110 0.000 1.162 76 G CA 0.981 46.035 45.100 -0.077 0.000 0.777 76 G HN 0.373 nan 8.290 nan 0.000 0.539 77 G N 0.854 109.578 108.800 -0.128 0.000 2.418 77 G HA2 0.052 4.148 3.960 0.225 0.000 0.217 77 G HA3 0.052 4.148 3.960 0.225 0.000 0.217 77 G C 1.776 176.515 174.900 -0.268 0.000 1.158 77 G CA 1.375 46.365 45.100 -0.184 0.000 0.771 77 G HN 0.569 nan 8.290 nan 0.000 0.545 78 G N -0.025 108.541 108.800 -0.389 0.000 2.446 78 G HA2 -0.288 3.807 3.960 0.225 0.000 0.217 78 G HA3 -0.288 3.807 3.960 0.225 0.000 0.217 78 G C 1.650 176.457 174.900 -0.154 0.000 1.168 78 G CA 1.462 46.143 45.100 -0.699 0.000 0.771 78 G HN 0.526 nan 8.290 nan 0.000 0.551 79 H N 1.320 120.321 119.070 -0.116 0.000 2.326 79 H HA 0.161 4.849 4.556 0.221 0.000 0.301 79 H C 2.691 178.013 175.328 -0.010 0.000 1.081 79 H CA 1.764 57.864 56.048 0.087 0.000 1.334 79 H CB -0.572 29.237 29.762 0.078 0.000 1.385 79 H HN 0.263 nan 8.280 nan 0.000 0.504 80 A N 0.771 123.456 122.820 -0.225 0.000 1.877 80 A HA -0.217 4.238 4.320 0.225 0.000 0.216 80 A C 2.290 179.689 177.584 -0.310 0.000 1.186 80 A CA 1.785 53.642 52.037 -0.301 0.000 0.620 80 A CB -0.477 18.368 19.000 -0.258 0.000 0.822 80 A HN 0.553 nan 8.150 nan 0.000 0.443 81 N N -0.368 118.088 118.700 -0.408 0.000 2.084 81 N HA -0.139 4.736 4.740 0.225 0.000 0.190 81 N C 1.515 176.622 175.510 -0.671 0.000 1.030 81 N CA 1.894 54.521 53.050 -0.704 0.000 0.849 81 N CB -0.717 36.976 38.487 -1.323 0.000 1.012 81 N HN 0.732 nan 8.380 nan 0.000 0.423 82 H N 0.383 119.151 119.070 -0.503 0.000 2.428 82 H HA 0.098 4.782 4.556 0.214 0.000 0.296 82 H C 1.998 176.945 175.328 -0.635 0.000 1.062 82 H CA 1.041 56.691 56.048 -0.664 0.000 1.350 82 H CB 0.132 29.319 29.762 -0.959 0.000 1.403 82 H HN 0.180 nan 8.280 nan 0.000 0.533 83 K N 0.412 120.721 120.400 -0.152 0.000 2.057 83 K HA -0.142 4.313 4.320 0.225 0.000 0.207 83 K C 1.930 178.555 176.600 0.043 0.000 1.049 83 K CA 1.029 57.395 56.287 0.133 0.000 0.931 83 K CB -0.119 32.400 32.500 0.031 0.000 0.714 83 K HN 0.150 nan 8.250 nan 0.000 0.440 84 L N 0.389 121.584 121.223 -0.047 0.000 2.027 84 L HA -0.076 4.399 4.340 0.225 0.000 0.206 84 L C 1.967 178.888 176.870 0.086 0.000 1.074 84 L CA 1.529 56.385 54.840 0.028 0.000 0.745 84 L CB -0.786 41.289 42.059 0.027 0.000 0.898 84 L HN 0.165 nan 8.230 nan 0.000 0.433 85 F N -0.333 119.505 119.950 -0.187 0.000 2.091 85 F HA -0.284 4.410 4.527 0.278 0.000 0.299 85 F C 1.940 177.729 175.800 -0.017 0.000 1.103 85 F CA 1.944 59.852 58.000 -0.154 0.000 1.228 85 F CB -0.857 37.943 39.000 -0.332 0.000 0.984 85 F HN 0.212 nan 8.300 nan 0.000 0.477 86 W N 0.005 121.396 121.300 0.152 0.000 2.342 86 W HA -0.212 4.593 4.660 0.243 0.000 0.297 86 W C 2.635 179.179 176.519 0.042 0.000 1.213 86 W CA 1.213 58.585 57.345 0.045 0.000 1.251 86 W CB -1.232 28.255 29.460 0.046 0.000 1.136 86 W HN 0.104 nan 8.180 nan 0.000 0.526 87 T N -1.184 113.514 114.554 0.241 0.000 3.072 87 T HA -0.041 4.444 4.350 0.225 0.000 0.266 87 T C 1.386 176.142 174.700 0.093 0.000 1.127 87 T CA 0.744 62.935 62.100 0.153 0.000 1.107 87 T CB -0.439 68.499 68.868 0.116 0.000 0.910 87 T HN 0.178 nan 8.240 nan 0.000 0.513 88 L N -0.014 121.238 121.223 0.048 0.000 2.592 88 L HA 0.433 4.908 4.340 0.225 0.000 0.227 88 L C 0.494 177.284 176.870 -0.133 0.000 1.127 88 L CA -0.035 54.781 54.840 -0.039 0.000 0.884 88 L CB -0.097 41.968 42.059 0.010 0.000 1.065 88 L HN 0.246 nan 8.230 nan 0.000 0.457 89 L N -1.265 119.916 121.223 -0.070 0.000 2.334 89 L HA 0.583 5.059 4.340 0.225 0.000 0.272 89 L C -0.034 176.764 176.870 -0.120 0.000 1.020 89 L CA -0.346 54.400 54.840 -0.156 0.000 0.812 89 L CB 1.816 43.769 42.059 -0.178 0.000 1.264 89 L HN -0.153 nan 8.230 nan 0.000 0.439 90 S N 0.366 115.911 115.700 -0.259 0.000 2.542 90 S HA 0.414 5.019 4.470 0.225 0.000 0.276 90 S C -2.417 172.049 174.600 -0.225 0.000 1.148 90 S CA -0.800 57.270 58.200 -0.215 0.000 0.886 90 S CB 2.013 65.169 63.200 -0.074 0.000 1.109 90 S HN 0.437 nan 8.310 nan 0.000 0.458 91 P HA 0.087 nan 4.420 nan 0.000 0.233 91 P C -0.000 177.276 177.300 -0.040 0.000 1.167 91 P CA 0.642 63.681 63.100 -0.102 0.000 0.770 91 P CB -0.388 31.269 31.700 -0.072 0.000 0.837 92 N N -0.524 118.152 118.700 -0.040 0.000 2.351 92 N HA 0.198 5.074 4.740 0.225 0.000 0.254 92 N C 0.960 176.456 175.510 -0.023 0.000 1.241 92 N CA -0.419 52.622 53.050 -0.014 0.000 0.883 92 N CB 0.774 39.262 38.487 0.003 0.000 1.202 92 N HN 0.058 nan 8.380 nan 0.000 0.512 93 G N -0.204 108.561 108.800 -0.059 0.000 2.630 93 G HA2 0.676 4.771 3.960 0.225 0.000 0.223 93 G HA3 0.676 4.771 3.960 0.225 0.000 0.223 93 G C 0.457 175.338 174.900 -0.032 0.000 1.434 93 G CA 0.140 45.199 45.100 -0.068 0.000 1.057 93 G HN 0.297 nan 8.290 nan 0.000 0.570 94 G N -2.629 106.162 108.800 -0.015 0.000 2.627 94 G HA2 0.491 4.586 3.960 0.225 0.000 0.214 94 G HA3 0.491 4.586 3.960 0.225 0.000 0.214 94 G C 0.867 175.895 174.900 0.212 0.000 1.331 94 G CA 0.499 45.651 45.100 0.087 0.000 0.891 94 G HN 2.783 nan 8.290 nan 0.000 0.539 95 G N -0.879 108.023 108.800 0.171 0.000 2.542 95 G HA2 0.415 4.510 3.960 0.225 0.000 0.235 95 G HA3 0.415 4.510 3.960 0.225 0.000 0.235 95 G C -0.035 174.849 174.900 -0.027 0.000 1.286 95 G CA 1.167 46.314 45.100 0.078 0.000 0.904 95 G HN 2.467 nan 8.290 nan 0.000 0.577 96 E N -0.330 119.652 120.200 -0.363 0.000 2.392 96 E HA 0.705 5.190 4.350 0.225 0.000 0.269 96 E C -3.057 172.851 176.600 -1.154 0.000 0.924 96 E CA -2.165 53.577 56.400 -1.097 0.000 0.784 96 E CB 2.269 31.426 29.700 -0.905 0.000 1.292 96 E HN 0.409 nan 8.360 nan 0.000 0.447 97 P HA 0.110 nan 4.420 nan 0.000 0.272 97 P C -0.620 176.324 177.300 -0.593 0.000 1.240 97 P CA 0.051 62.529 63.100 -1.036 0.000 0.791 97 P CB 0.704 31.684 31.700 -1.199 0.000 0.978 98 T N -3.124 111.217 114.554 -0.354 0.000 2.696 98 T HA 0.683 5.168 4.350 0.225 0.000 0.291 98 T C 0.443 175.038 174.700 -0.175 0.000 1.095 98 T CA -0.150 61.807 62.100 -0.237 0.000 1.026 98 T CB 1.018 69.791 68.868 -0.158 0.000 1.390 98 T HN 0.705 nan 8.240 nan 0.000 0.513 99 G N 0.686 109.414 108.800 -0.119 0.000 2.574 99 G HA2 0.046 4.142 3.960 0.225 0.000 0.282 99 G HA3 0.046 4.142 3.960 0.225 0.000 0.282 99 G C 1.202 176.053 174.900 -0.081 0.000 1.257 99 G CA 1.042 46.098 45.100 -0.074 0.000 0.956 99 G HN 1.833 nan 8.290 nan 0.000 0.560 100 A N -1.423 121.382 122.820 -0.025 0.000 1.933 100 A HA 0.163 4.618 4.320 0.225 0.000 0.218 100 A C 2.594 180.088 177.584 -0.150 0.000 1.175 100 A CA 2.809 54.855 52.037 0.014 0.000 0.628 100 A CB -0.367 18.744 19.000 0.184 0.000 0.814 100 A HN 1.757 nan 8.150 nan 0.000 0.444 101 L N -0.135 120.889 121.223 -0.332 0.000 2.017 101 L HA -0.082 4.393 4.340 0.225 0.000 0.208 101 L C 2.630 179.225 176.870 -0.459 0.000 1.073 101 L CA 2.356 56.775 54.840 -0.701 0.000 0.745 101 L CB -0.897 40.851 42.059 -0.518 0.000 0.894 101 L HN 0.326 nan 8.230 nan 0.000 0.432 102 A N -0.749 121.860 122.820 -0.351 0.000 1.902 102 A HA -0.229 4.227 4.320 0.225 0.000 0.217 102 A C 2.137 179.597 177.584 -0.208 0.000 1.181 102 A CA 1.820 53.659 52.037 -0.330 0.000 0.623 102 A CB -0.676 18.132 19.000 -0.321 0.000 0.818 102 A HN 0.644 nan 8.150 nan 0.000 0.443 103 E N -0.833 119.274 120.200 -0.155 0.000 2.077 103 E HA -0.233 4.252 4.350 0.225 0.000 0.193 103 E C 2.057 178.620 176.600 -0.062 0.000 0.989 103 E CA 1.374 57.723 56.400 -0.085 0.000 0.800 103 E CB -0.111 29.559 29.700 -0.050 0.000 0.746 103 E HN 0.704 nan 8.360 nan 0.000 0.452 104 E N 1.006 121.155 120.200 -0.086 0.000 2.072 104 E HA -0.124 4.362 4.350 0.225 0.000 0.191 104 E C 1.869 178.466 176.600 -0.005 0.000 0.985 104 E CA 0.795 57.175 56.400 -0.033 0.000 0.801 104 E CB -0.071 29.615 29.700 -0.022 0.000 0.750 104 E HN 0.217 nan 8.360 nan 0.000 0.452 105 I N 0.900 121.449 120.570 -0.035 0.000 2.226 105 I HA -0.278 4.028 4.170 0.225 0.000 0.245 105 I C 1.704 177.941 176.117 0.201 0.000 1.100 105 I CA 0.983 62.363 61.300 0.133 0.000 1.374 105 I CB -0.364 37.566 38.000 -0.117 0.000 1.057 105 I HN 0.164 nan 8.210 nan 0.000 0.413 106 N N 0.397 119.131 118.700 0.058 0.000 2.244 106 N HA -0.101 4.774 4.740 0.225 0.000 0.183 106 N C 1.954 177.494 175.510 0.051 0.000 1.016 106 N CA 1.217 54.304 53.050 0.063 0.000 0.866 106 N CB -0.231 38.260 38.487 0.005 0.000 0.980 106 N HN 0.236 nan 8.380 nan 0.000 0.430 107 S N 0.107 115.818 115.700 0.018 0.000 2.395 107 S HA 0.026 4.631 4.470 0.225 0.000 0.225 107 S C 2.198 176.770 174.600 -0.047 0.000 1.027 107 S CA 0.412 58.606 58.200 -0.009 0.000 0.965 107 S CB 0.079 63.271 63.200 -0.013 0.000 0.812 107 S HN 0.072 nan 8.310 nan 0.000 0.482 108 V N 0.359 120.212 119.914 -0.103 0.000 2.446 108 V HA 0.059 4.315 4.120 0.225 0.000 0.244 108 V C 1.383 177.222 176.094 -0.425 0.000 1.039 108 V CA 1.414 63.513 62.300 -0.335 0.000 1.045 108 V CB -0.566 30.905 31.823 -0.588 0.000 0.681 108 V HN 0.462 nan 8.190 nan 0.000 0.459 109 F N -0.086 119.915 119.950 0.086 0.000 2.721 109 F HA 0.539 5.203 4.527 0.229 0.000 0.301 109 F C 1.869 177.710 175.800 0.070 0.000 1.096 109 F CA 0.751 58.817 58.000 0.109 0.000 1.308 109 F CB 0.381 39.500 39.000 0.198 0.000 1.086 109 F HN 0.234 nan 8.300 nan 0.000 0.587 110 G N 0.428 109.334 108.800 0.177 0.000 2.420 110 G HA2 -0.225 3.870 3.960 0.225 0.000 0.221 110 G HA3 -0.225 3.870 3.960 0.225 0.000 0.221 110 G C 0.308 175.270 174.900 0.102 0.000 1.117 110 G CA 0.133 45.298 45.100 0.108 0.000 0.657 110 G HN 0.786 nan 8.290 nan 0.000 0.512 111 S N -1.538 114.249 115.700 0.145 0.000 2.595 111 S HA 0.588 5.193 4.470 0.225 0.000 0.270 111 S C 0.205 174.893 174.600 0.146 0.000 1.145 111 S CA 0.393 58.656 58.200 0.106 0.000 0.825 111 S CB 0.846 64.078 63.200 0.053 0.000 1.107 111 S HN 1.337 nan 8.310 nan 0.000 0.461 112 F N 1.859 121.764 119.950 -0.075 0.000 2.234 112 F HA 0.074 4.733 4.527 0.221 0.000 0.299 112 F C 1.350 177.085 175.800 -0.107 0.000 1.087 112 F CA 1.881 59.800 58.000 -0.134 0.000 1.340 112 F CB -0.796 38.042 39.000 -0.269 0.000 1.031 112 F HN 0.716 nan 8.300 nan 0.000 0.500 113 D N 0.076 120.342 120.400 -0.224 0.000 2.144 113 D HA -0.150 4.625 4.640 0.225 0.000 0.200 113 D C 2.127 178.268 176.300 -0.265 0.000 0.978 113 D CA 1.423 55.217 54.000 -0.343 0.000 0.833 113 D CB -0.221 40.472 40.800 -0.178 0.000 0.961 113 D HN 0.275 nan 8.370 nan 0.000 0.470 114 K N -0.325 120.013 120.400 -0.103 0.000 2.097 114 K HA -0.090 4.365 4.320 0.225 0.000 0.205 114 K C 1.922 178.482 176.600 -0.066 0.000 1.050 114 K CA 0.603 56.870 56.287 -0.032 0.000 0.938 114 K CB -0.226 32.324 32.500 0.083 0.000 0.718 114 K HN 0.144 nan 8.250 nan 0.000 0.442 115 F N 2.552 122.363 119.950 -0.231 0.000 2.102 115 F HA -0.195 4.465 4.527 0.221 0.000 0.298 115 F C 1.783 177.374 175.800 -0.348 0.000 1.105 115 F CA 1.566 59.293 58.000 -0.456 0.000 1.239 115 F CB -0.079 38.579 39.000 -0.570 0.000 0.991 115 F HN -0.185 nan 8.300 nan 0.000 0.474 116 K N 0.218 120.114 120.400 -0.840 0.000 2.103 116 K HA -0.208 4.248 4.320 0.225 0.000 0.207 116 K C 2.008 178.380 176.600 -0.379 0.000 1.048 116 K CA 2.010 57.743 56.287 -0.923 0.000 0.930 116 K CB -0.343 31.365 32.500 -1.321 0.000 0.716 116 K HN 0.453 nan 8.250 nan 0.000 0.444 117 E N 0.833 120.852 120.200 -0.301 0.000 2.051 117 E HA -0.216 4.270 4.350 0.225 0.000 0.192 117 E C 2.182 178.727 176.600 -0.093 0.000 0.991 117 E CA 1.262 57.580 56.400 -0.137 0.000 0.799 117 E CB 0.033 29.670 29.700 -0.105 0.000 0.748 117 E HN 0.317 nan 8.360 nan 0.000 0.449 118 Q N -0.303 119.424 119.800 -0.122 0.000 2.119 118 Q HA -0.151 4.324 4.340 0.225 0.000 0.201 118 Q C 1.966 177.916 176.000 -0.082 0.000 0.972 118 Q CA 1.112 56.880 55.803 -0.059 0.000 0.847 118 Q CB -0.152 28.604 28.738 0.029 0.000 0.903 118 Q HN 0.252 nan 8.270 nan 0.000 0.433 119 F N 1.026 120.766 119.950 -0.351 0.000 2.146 119 F HA -0.145 4.516 4.527 0.222 0.000 0.298 119 F C 2.147 177.893 175.800 -0.090 0.000 1.096 119 F CA 1.265 59.115 58.000 -0.251 0.000 1.275 119 F CB -0.213 38.531 39.000 -0.426 0.000 1.008 119 F HN 0.004 nan 8.300 nan 0.000 0.480 120 A N 0.250 123.160 122.820 0.150 0.000 1.972 120 A HA -0.061 4.395 4.320 0.225 0.000 0.219 120 A C 2.347 179.885 177.584 -0.078 0.000 1.169 120 A CA 1.605 53.686 52.037 0.074 0.000 0.635 120 A CB -1.464 17.637 19.000 0.169 0.000 0.810 120 A HN 0.487 nan 8.150 nan 0.000 0.446 121 A N -0.185 122.592 122.820 -0.073 0.000 1.930 121 A HA 0.213 4.668 4.320 0.225 0.000 0.217 121 A C 2.475 179.991 177.584 -0.114 0.000 1.175 121 A CA 1.876 53.868 52.037 -0.074 0.000 0.627 121 A CB -0.899 18.075 19.000 -0.043 0.000 0.815 121 A HN 0.986 nan 8.150 nan 0.000 0.443 122 A N -0.138 122.579 122.820 -0.173 0.000 1.898 122 A HA 0.206 4.661 4.320 0.225 0.000 0.216 122 A C 2.476 179.901 177.584 -0.267 0.000 1.181 122 A CA 1.931 53.847 52.037 -0.201 0.000 0.620 122 A CB -0.927 17.926 19.000 -0.246 0.000 0.819 122 A HN 0.999 nan 8.150 nan 0.000 0.442 123 A N -0.303 122.281 122.820 -0.393 0.000 1.930 123 A HA 0.234 4.689 4.320 0.225 0.000 0.217 123 A C 2.420 179.856 177.584 -0.246 0.000 1.175 123 A CA 1.858 53.662 52.037 -0.388 0.000 0.627 123 A CB -0.794 17.921 19.000 -0.476 0.000 0.815 123 A HN 0.986 nan 8.150 nan 0.000 0.443 124 A N -0.752 121.956 122.820 -0.185 0.000 1.970 124 A HA 0.260 4.716 4.320 0.225 0.000 0.216 124 A C 2.201 179.740 177.584 -0.076 0.000 1.170 124 A CA 1.455 53.416 52.037 -0.126 0.000 0.645 124 A CB -0.928 18.016 19.000 -0.093 0.000 0.816 124 A HN 0.694 nan 8.150 nan 0.000 0.447 125 G N -0.854 107.904 108.800 -0.071 0.000 2.813 125 G HA2 0.062 4.158 3.960 0.225 0.000 0.209 125 G HA3 0.062 4.158 3.960 0.225 0.000 0.209 125 G C 0.883 175.785 174.900 0.004 0.000 1.150 125 G CA 0.088 45.175 45.100 -0.022 0.000 0.785 125 G HN 0.405 nan 8.290 nan 0.000 0.535 126 R N 0.669 121.144 120.500 -0.043 0.000 2.357 126 R HA 0.202 4.678 4.340 0.225 0.000 0.330 126 R C -1.064 175.232 176.300 -0.007 0.000 1.102 126 R CA -1.556 54.525 56.100 -0.032 0.000 0.974 126 R CB -1.128 29.111 30.300 -0.102 0.000 1.002 126 R HN -0.008 nan 8.270 nan 0.000 0.463 127 F N 5.105 125.000 119.950 -0.092 0.000 2.467 127 F HA 0.451 5.115 4.527 0.228 0.000 0.362 127 F C 1.211 176.935 175.800 -0.127 0.000 1.090 127 F CA 1.581 59.525 58.000 -0.093 0.000 1.202 127 F CB 0.525 39.483 39.000 -0.070 0.000 1.113 127 F HN 0.885 nan 8.300 nan 0.000 0.541 128 G N 3.334 111.732 108.800 -0.669 0.000 2.508 128 G HA2 -0.160 3.935 3.960 0.225 0.000 0.220 128 G HA3 -0.160 3.935 3.960 0.225 0.000 0.220 128 G C -0.837 173.765 174.900 -0.497 0.000 1.287 128 G CA -0.473 44.297 45.100 -0.550 0.000 0.916 128 G HN 0.820 nan 8.290 nan 0.000 0.574 129 S N 0.440 115.768 115.700 -0.619 0.000 2.562 129 S HA 0.800 5.405 4.470 0.225 0.000 0.275 129 S C 0.714 174.919 174.600 -0.659 0.000 1.281 129 S CA 0.814 58.413 58.200 -1.000 0.000 1.045 129 S CB 1.175 63.225 63.200 -1.917 0.000 0.962 129 S HN 2.231 nan 8.310 nan 0.000 0.503 130 G N 0.698 109.194 108.800 -0.507 0.000 2.325 130 G HA2 0.452 4.548 3.960 0.225 0.000 0.295 130 G HA3 0.452 4.548 3.960 0.225 0.000 0.295 130 G C -2.610 172.237 174.900 -0.089 0.000 1.274 130 G CA -0.903 44.184 45.100 -0.021 0.000 0.857 130 G HN 0.544 nan 8.290 nan 0.000 0.499 131 W N -0.243 120.969 121.300 -0.147 0.000 2.950 131 W HA 0.767 5.555 4.660 0.214 0.000 0.340 131 W C 0.099 176.229 176.519 -0.648 0.000 1.139 131 W CA -0.282 56.755 57.345 -0.513 0.000 1.188 131 W CB 2.491 31.474 29.460 -0.796 0.000 1.426 131 W HN 0.916 nan 8.180 nan 0.000 0.531 132 A N 1.806 124.259 122.820 -0.610 0.000 2.330 132 A HA 0.902 5.357 4.320 0.225 0.000 0.327 132 A C -1.852 175.435 177.584 -0.495 0.000 1.155 132 A CA -0.508 51.170 52.037 -0.597 0.000 0.803 132 A CB 0.522 18.963 19.000 -0.933 0.000 1.208 132 A HN 0.659 nan 8.150 nan 0.000 0.477 133 W N 0.909 122.276 121.300 0.110 0.000 2.950 133 W HA 0.600 5.397 4.660 0.229 0.000 0.340 133 W C -0.863 175.965 176.519 0.514 0.000 1.139 133 W CA -0.709 56.855 57.345 0.366 0.000 1.188 133 W CB 1.935 31.523 29.460 0.214 0.000 1.426 133 W HN 0.536 nan 8.180 nan 0.000 0.531 134 L N 4.150 125.878 121.223 0.843 0.000 2.343 134 L HA 0.823 5.299 4.340 0.225 0.000 0.278 134 L C -0.649 176.523 176.870 0.503 0.000 0.996 134 L CA -0.951 54.304 54.840 0.690 0.000 0.831 134 L CB 0.763 43.219 42.059 0.661 0.000 1.232 134 L HN 0.371 nan 8.230 nan 0.000 0.413 135 V N 2.863 123.015 119.914 0.397 0.000 3.158 135 V HA 0.770 5.025 4.120 0.225 0.000 0.311 135 V C -1.113 175.117 176.094 0.225 0.000 1.181 135 V CA -0.798 61.652 62.300 0.250 0.000 1.054 135 V CB 2.128 34.029 31.823 0.130 0.000 1.085 135 V HN 0.392 nan 8.190 nan 0.000 0.446 136 V N 2.656 122.659 119.914 0.149 0.000 2.334 136 V HA 0.463 4.718 4.120 0.225 0.000 0.281 136 V C -0.143 175.991 176.094 0.066 0.000 1.016 136 V CA -0.214 62.160 62.300 0.122 0.000 0.832 136 V CB 0.649 32.523 31.823 0.085 0.000 0.999 136 V HN 0.983 nan 8.190 nan 0.000 0.439 137 N N 4.819 123.561 118.700 0.068 0.000 2.476 137 N HA 0.267 5.142 4.740 0.225 0.000 0.257 137 N C 0.021 175.547 175.510 0.027 0.000 0.970 137 N CA -0.441 52.632 53.050 0.039 0.000 0.938 137 N CB 0.452 38.967 38.487 0.047 0.000 1.144 137 N HN 0.691 nan 8.380 nan 0.000 0.500 138 N N 2.878 121.585 118.700 0.011 0.000 2.735 138 N HA -0.185 4.690 4.740 0.225 0.000 0.248 138 N C 0.666 176.179 175.510 0.006 0.000 1.083 138 N CA 1.293 54.346 53.050 0.005 0.000 0.703 138 N CB -1.362 37.129 38.487 0.006 0.000 1.005 138 N HN 1.031 nan 8.380 nan 0.000 0.550 139 G N -1.112 107.691 108.800 0.005 0.000 2.148 139 G HA2 -0.347 3.748 3.960 0.225 0.000 0.254 139 G HA3 -0.347 3.748 3.960 0.225 0.000 0.254 139 G C -0.096 174.822 174.900 0.031 0.000 0.981 139 G CA 0.993 46.094 45.100 0.002 0.000 0.670 139 G HN 0.555 nan 8.290 nan 0.000 0.528 140 K N -0.177 120.252 120.400 0.048 0.000 2.324 140 K HA 0.673 5.129 4.320 0.225 0.000 0.253 140 K C 0.253 176.917 176.600 0.106 0.000 0.932 140 K CA -0.953 55.371 56.287 0.062 0.000 0.799 140 K CB 2.094 34.612 32.500 0.030 0.000 1.154 140 K HN 0.111 nan 8.250 nan 0.000 0.425 141 L N 3.051 124.356 121.223 0.137 0.000 2.397 141 L HA 0.247 4.722 4.340 0.225 0.000 0.271 141 L C 0.284 177.285 176.870 0.218 0.000 1.148 141 L CA 0.243 55.221 54.840 0.231 0.000 0.825 141 L CB 0.470 42.713 42.059 0.306 0.000 1.117 141 L HN 0.790 nan 8.230 nan 0.000 0.456 142 E N 2.860 123.273 120.200 0.356 0.000 2.390 142 E HA 0.498 4.983 4.350 0.225 0.000 0.280 142 E C -1.452 175.445 176.600 0.496 0.000 0.992 142 E CA -0.882 55.746 56.400 0.380 0.000 0.790 142 E CB 1.788 31.614 29.700 0.210 0.000 1.248 142 E HN 0.373 nan 8.360 nan 0.000 0.447 143 I N 1.912 122.791 120.570 0.516 0.000 2.385 143 I HA 0.435 4.740 4.170 0.225 0.000 0.294 143 I C -0.008 176.286 176.117 0.296 0.000 0.988 143 I CA -0.251 61.318 61.300 0.448 0.000 1.265 143 I CB 1.754 39.995 38.000 0.402 0.000 1.388 143 I HN 0.794 nan 8.210 nan 0.000 0.480 144 T N 1.548 116.277 114.554 0.293 0.000 2.787 144 T HA 0.723 5.209 4.350 0.225 0.000 0.297 144 T C -0.691 174.165 174.700 0.261 0.000 1.221 144 T CA -0.777 61.466 62.100 0.237 0.000 1.006 144 T CB 1.906 70.910 68.868 0.227 0.000 1.328 144 T HN 0.604 nan 8.240 nan 0.000 0.509 145 S N 0.035 115.871 115.700 0.226 0.000 2.546 145 S HA 0.838 5.443 4.470 0.225 0.000 0.274 145 S C -0.563 174.198 174.600 0.267 0.000 1.121 145 S CA -0.549 57.777 58.200 0.209 0.000 0.887 145 S CB 1.587 64.805 63.200 0.029 0.000 1.094 145 S HN 1.511 nan 8.310 nan 0.000 0.474 146 T N -0.656 114.111 114.554 0.354 0.000 2.906 146 T HA 0.791 5.276 4.350 0.225 0.000 0.295 146 T C -3.316 171.536 174.700 0.254 0.000 1.061 146 T CA -2.080 60.206 62.100 0.309 0.000 1.000 146 T CB 1.797 70.907 68.868 0.404 0.000 1.103 146 T HN 0.528 nan 8.240 nan 0.000 0.486 147 P HA 0.299 nan 4.420 nan 0.000 0.284 147 P C 0.052 177.470 177.300 0.197 0.000 1.258 147 P CA -0.042 63.128 63.100 0.116 0.000 0.824 147 P CB 0.706 32.444 31.700 0.064 0.000 1.038 148 N N 0.563 119.343 118.700 0.133 0.000 1.276 148 N HA -0.259 4.616 4.740 0.225 0.000 0.137 148 N C 0.563 176.543 175.510 0.783 0.000 0.642 148 N CA 1.262 54.532 53.050 0.367 0.000 0.986 148 N CB -1.272 37.369 38.487 0.257 0.000 1.277 148 N HN 0.548 nan 8.380 nan 0.000 0.495 149 Q N 1.215 121.321 119.800 0.510 0.000 2.175 149 Q HA 0.241 4.716 4.340 0.225 0.000 0.225 149 Q C -1.235 174.825 176.000 0.100 0.000 0.837 149 Q CA 0.167 56.141 55.803 0.285 0.000 1.032 149 Q CB 0.145 28.915 28.738 0.054 0.000 1.137 149 Q HN 0.385 nan 8.270 nan 0.000 0.483 150 D N 1.117 121.609 120.400 0.154 0.000 2.414 150 D HA 0.063 4.838 4.640 0.225 0.000 0.242 150 D C -0.050 176.247 176.300 -0.005 0.000 1.129 150 D CA 0.449 54.485 54.000 0.060 0.000 0.885 150 D CB 1.023 41.873 40.800 0.083 0.000 1.198 150 D HN -0.101 nan 8.370 nan 0.000 0.437 151 S N 1.382 116.999 115.700 -0.139 0.000 2.503 151 S HA 0.463 5.068 4.470 0.225 0.000 0.301 151 S C -2.019 172.356 174.600 -0.375 0.000 1.087 151 S CA -1.728 56.263 58.200 -0.348 0.000 1.042 151 S CB 1.645 64.621 63.200 -0.373 0.000 1.043 151 S HN 0.003 nan 8.310 nan 0.000 0.489 152 P HA 0.022 nan 4.420 nan 0.000 0.222 152 P C 1.243 178.369 177.300 -0.291 0.000 1.147 152 P CA 0.751 63.594 63.100 -0.428 0.000 0.790 152 P CB 0.044 31.395 31.700 -0.583 0.000 0.780 153 L N -1.134 119.898 121.223 -0.319 0.000 2.187 153 L HA -0.172 4.304 4.340 0.225 0.000 0.213 153 L C 2.048 178.832 176.870 -0.144 0.000 1.100 153 L CA 1.365 56.080 54.840 -0.209 0.000 0.765 153 L CB -0.904 41.032 42.059 -0.206 0.000 0.904 153 L HN -0.006 nan 8.230 nan 0.000 0.437 154 S N -0.674 114.941 115.700 -0.142 0.000 2.515 154 S HA -0.106 4.499 4.470 0.225 0.000 0.231 154 S C 1.281 175.839 174.600 -0.071 0.000 0.987 154 S CA 0.852 58.997 58.200 -0.092 0.000 0.936 154 S CB -0.141 63.011 63.200 -0.080 0.000 0.766 154 S HN 0.500 nan 8.310 nan 0.000 0.528 155 E N 0.037 120.188 120.200 -0.082 0.000 2.548 155 E HA 0.315 4.800 4.350 0.225 0.000 0.206 155 E C 0.878 177.446 176.600 -0.052 0.000 1.005 155 E CA 0.005 56.371 56.400 -0.057 0.000 0.951 155 E CB 0.592 30.261 29.700 -0.052 0.000 1.035 155 E HN 0.406 nan 8.360 nan 0.000 0.470 156 G N 2.239 111.002 108.800 -0.062 0.000 2.147 156 G HA2 -0.305 3.790 3.960 0.225 0.000 0.244 156 G HA3 -0.305 3.790 3.960 0.225 0.000 0.244 156 G C -0.065 174.803 174.900 -0.053 0.000 1.005 156 G CA 0.217 45.286 45.100 -0.051 0.000 0.713 156 G HN 0.155 nan 8.290 nan 0.000 0.515 157 K N 0.126 120.480 120.400 -0.078 0.000 2.203 157 K HA 0.628 5.083 4.320 0.225 0.000 0.251 157 K C -0.489 176.049 176.600 -0.103 0.000 0.944 157 K CA -0.578 55.667 56.287 -0.071 0.000 0.829 157 K CB 1.734 34.190 32.500 -0.073 0.000 1.125 157 K HN 0.046 nan 8.250 nan 0.000 0.430 158 T N 4.069 118.587 114.554 -0.061 0.000 2.770 158 T HA 0.290 4.775 4.350 0.225 0.000 0.297 158 T C -2.563 172.119 174.700 -0.030 0.000 0.997 158 T CA -1.740 60.322 62.100 -0.064 0.000 0.949 158 T CB 1.149 70.000 68.868 -0.029 0.000 0.941 158 T HN 0.231 nan 8.240 nan 0.000 0.457 159 P HA 0.321 nan 4.420 nan 0.000 0.275 159 P C 0.570 177.954 177.300 0.140 0.000 1.227 159 P CA -0.451 62.660 63.100 0.019 0.000 0.781 159 P CB 0.542 32.117 31.700 -0.208 0.000 0.906 160 I N -0.189 120.531 120.570 0.250 0.000 4.327 160 I HA 0.456 4.761 4.170 0.225 0.000 0.331 160 I C -0.407 175.866 176.117 0.260 0.000 1.348 160 I CA -0.036 61.405 61.300 0.234 0.000 1.152 160 I CB 0.529 38.682 38.000 0.255 0.000 1.151 160 I HN 0.078 nan 8.210 nan 0.000 0.410 161 L N 1.557 122.999 121.223 0.366 0.000 2.565 161 L HA 0.916 5.392 4.340 0.225 0.000 0.261 161 L C -0.991 176.201 176.870 0.537 0.000 0.932 161 L CA -0.210 54.843 54.840 0.355 0.000 0.878 161 L CB 1.989 44.211 42.059 0.273 0.000 1.333 161 L HN 0.155 nan 8.230 nan 0.000 0.409 162 G N 3.353 112.421 108.800 0.447 0.000 2.706 162 G HA2 0.622 4.717 3.960 0.225 0.000 0.297 162 G HA3 0.622 4.717 3.960 0.225 0.000 0.297 162 G C -2.571 172.413 174.900 0.140 0.000 1.403 162 G CA -0.617 44.610 45.100 0.213 0.000 0.954 162 G HN 0.743 nan 8.290 nan 0.000 0.500 163 L N 1.128 122.238 121.223 -0.189 0.000 2.381 163 L HA 0.611 5.086 4.340 0.225 0.000 0.274 163 L C -0.991 175.324 176.870 -0.925 0.000 0.988 163 L CA -0.878 53.594 54.840 -0.613 0.000 0.824 163 L CB 2.008 43.594 42.059 -0.788 0.000 1.263 163 L HN 0.460 nan 8.230 nan 0.000 0.410 164 D N 3.304 122.802 120.400 -1.504 0.000 2.339 164 D HA 0.197 4.972 4.640 0.225 0.000 0.256 164 D C 0.607 176.391 176.300 -0.859 0.000 1.214 164 D CA 0.108 52.900 54.000 -2.012 0.000 0.877 164 D CB 1.244 40.731 40.800 -2.189 0.000 1.111 164 D HN 0.417 nan 8.370 nan 0.000 0.478 165 V N 1.572 121.081 119.914 -0.675 0.000 3.121 165 V HA 0.382 4.638 4.120 0.225 0.000 0.344 165 V C 0.179 176.185 176.094 -0.146 0.000 1.390 165 V CA -1.004 61.146 62.300 -0.251 0.000 1.177 165 V CB -1.105 30.566 31.823 -0.254 0.000 1.163 165 V HN 0.265 nan 8.190 nan 0.000 0.484 166 W N 1.600 122.531 121.300 -0.614 0.000 2.181 166 W HA 0.344 5.144 4.660 0.232 0.000 0.335 166 W C 1.575 177.663 176.519 -0.718 0.000 1.310 166 W CA 0.045 56.984 57.345 -0.676 0.000 1.226 166 W CB 0.461 29.280 29.460 -1.069 0.000 1.155 166 W HN 0.260 nan 8.180 nan 0.000 0.565 167 E N 0.623 120.531 120.200 -0.487 0.000 2.160 167 E HA -0.292 4.193 4.350 0.225 0.000 0.195 167 E C 1.969 178.171 176.600 -0.664 0.000 0.991 167 E CA 1.657 57.579 56.400 -0.797 0.000 0.810 167 E CB -0.273 29.086 29.700 -0.567 0.000 0.742 167 E HN 0.665 nan 8.360 nan 0.000 0.466 168 H N -0.575 118.289 119.070 -0.342 0.000 2.489 168 H HA 0.065 4.753 4.556 0.220 0.000 0.295 168 H C 1.841 176.927 175.328 -0.404 0.000 1.082 168 H CA 0.805 56.655 56.048 -0.329 0.000 1.295 168 H CB -0.048 29.447 29.762 -0.444 0.000 1.380 168 H HN 0.122 nan 8.280 nan 0.000 0.548 169 A N 0.938 123.559 122.820 -0.331 0.000 2.119 169 A HA -0.064 4.391 4.320 0.225 0.000 0.216 169 A C 1.459 178.912 177.584 -0.217 0.000 1.152 169 A CA 0.943 52.846 52.037 -0.224 0.000 0.708 169 A CB -0.580 18.306 19.000 -0.190 0.000 0.805 169 A HN 0.789 nan 8.150 nan 0.000 0.460 170 Y N -7.459 112.609 120.300 -0.388 0.000 2.648 170 Y HA 0.378 5.058 4.550 0.217 0.000 0.270 170 Y C 1.392 177.270 175.900 -0.037 0.000 1.043 170 Y CA -0.677 57.206 58.100 -0.362 0.000 1.238 170 Y CB -0.265 37.577 38.460 -1.029 0.000 1.385 170 Y HN -0.002 nan 8.280 nan 0.000 0.569 171 Y N 1.797 121.850 120.300 -0.411 0.000 2.181 171 Y HA -0.161 4.522 4.550 0.222 0.000 0.288 171 Y C 2.054 177.935 175.900 -0.033 0.000 1.146 171 Y CA 2.070 60.041 58.100 -0.214 0.000 1.164 171 Y CB -0.158 38.135 38.460 -0.280 0.000 0.982 171 Y HN 0.236 nan 8.280 nan 0.000 0.515 172 L N -0.276 120.978 121.223 0.051 0.000 2.083 172 L HA -0.265 4.210 4.340 0.225 0.000 0.209 172 L C 2.262 179.101 176.870 -0.051 0.000 1.083 172 L CA 1.793 56.646 54.840 0.022 0.000 0.752 172 L CB -0.454 41.642 42.059 0.062 0.000 0.899 172 L HN 0.339 nan 8.230 nan 0.000 0.433 173 N N -1.335 117.336 118.700 -0.050 0.000 2.368 173 N HA -0.051 4.824 4.740 0.225 0.000 0.178 173 N C 1.190 176.438 175.510 -0.436 0.000 1.076 173 N CA 0.445 53.353 53.050 -0.237 0.000 0.889 173 N CB 0.680 38.996 38.487 -0.285 0.000 1.040 173 N HN 0.270 nan 8.380 nan 0.000 0.463 174 Y N 0.618 120.896 120.300 -0.037 0.000 2.453 174 Y HA 0.253 4.930 4.550 0.212 0.000 0.247 174 Y C 0.924 176.732 175.900 -0.155 0.000 1.124 174 Y CA -0.412 57.671 58.100 -0.028 0.000 1.243 174 Y CB 0.484 38.991 38.460 0.078 0.000 1.213 174 Y HN -0.155 nan 8.280 nan 0.000 0.523 175 Q N 0.358 119.953 119.800 -0.342 0.000 1.932 175 Q HA -0.403 4.072 4.340 0.225 0.000 0.407 175 Q C 1.142 176.862 176.000 -0.467 0.000 0.787 175 Q CA 2.233 57.407 55.803 -1.049 0.000 0.852 175 Q CB -1.210 27.159 28.738 -0.615 0.000 3.472 175 Q HN 0.687 nan 8.270 nan 0.000 0.793 176 N N -0.054 118.565 118.700 -0.136 0.000 2.550 176 N HA -0.058 4.817 4.740 0.225 0.000 0.186 176 N C 0.092 175.684 175.510 0.137 0.000 1.110 176 N CA 0.751 53.899 53.050 0.163 0.000 0.912 176 N CB -0.025 38.543 38.487 0.135 0.000 0.968 176 N HN 0.230 nan 8.380 nan 0.000 0.448 177 R N 1.006 121.565 120.500 0.099 0.000 4.792 177 R HA 0.130 4.605 4.340 0.225 0.000 0.205 177 R C 1.094 177.363 176.300 -0.051 0.000 1.875 177 R CA -0.259 55.879 56.100 0.064 0.000 1.588 177 R CB -0.075 30.294 30.300 0.115 0.000 1.401 177 R HN 0.346 nan 8.270 nan 0.000 0.834 178 R N 1.487 121.875 120.500 -0.187 0.000 2.103 178 R HA -0.139 4.336 4.340 0.225 0.000 0.242 178 R C -0.852 175.252 176.300 -0.326 0.000 1.142 178 R CA 1.597 57.371 56.100 -0.544 0.000 0.960 178 R CB -0.581 29.419 30.300 -0.500 0.000 0.858 178 R HN 0.223 nan 8.270 nan 0.000 0.439 179 P HA -0.114 nan 4.420 nan 0.000 0.218 179 P C 0.249 177.484 177.300 -0.108 0.000 1.148 179 P CA 1.312 64.341 63.100 -0.120 0.000 0.822 179 P CB -0.023 31.644 31.700 -0.054 0.000 0.784 180 D N -2.232 118.119 120.400 -0.082 0.000 2.183 180 D HA -0.150 4.625 4.640 0.225 0.000 0.203 180 D C 1.768 177.914 176.300 -0.257 0.000 0.969 180 D CA 0.914 54.901 54.000 -0.022 0.000 0.842 180 D CB -0.724 40.186 40.800 0.184 0.000 0.957 180 D HN 0.223 nan 8.370 nan 0.000 0.484 181 Y N 1.572 121.420 120.300 -0.753 0.000 2.184 181 Y HA -0.080 4.593 4.550 0.206 0.000 0.290 181 Y C 2.071 177.654 175.900 -0.528 0.000 1.129 181 Y CA 1.066 58.522 58.100 -1.075 0.000 1.144 181 Y CB -0.504 37.325 38.460 -1.052 0.000 0.995 181 Y HN -0.142 nan 8.280 nan 0.000 0.513 182 I N -0.359 119.868 120.570 -0.573 0.000 2.208 182 I HA -0.342 3.964 4.170 0.225 0.000 0.245 182 I C 2.406 178.285 176.117 -0.396 0.000 1.097 182 I CA 1.665 62.625 61.300 -0.568 0.000 1.363 182 I CB -0.568 37.235 38.000 -0.327 0.000 1.051 182 I HN 0.164 nan 8.210 nan 0.000 0.413 183 S N 0.729 116.334 115.700 -0.158 0.000 2.368 183 S HA -0.123 4.482 4.470 0.225 0.000 0.224 183 S C 2.253 176.878 174.600 0.042 0.000 1.029 183 S CA 1.260 59.501 58.200 0.069 0.000 0.988 183 S CB -0.326 62.938 63.200 0.107 0.000 0.838 183 S HN 0.550 nan 8.310 nan 0.000 0.462 184 A N 0.978 123.776 122.820 -0.038 0.000 1.969 184 A HA -0.033 4.422 4.320 0.225 0.000 0.218 184 A C 1.811 179.351 177.584 -0.073 0.000 1.169 184 A CA 1.072 53.145 52.037 0.061 0.000 0.635 184 A CB -0.811 18.318 19.000 0.215 0.000 0.810 184 A HN 0.474 nan 8.150 nan 0.000 0.445 185 F N -0.199 119.471 119.950 -0.467 0.000 2.120 185 F HA -0.236 4.412 4.527 0.201 0.000 0.300 185 F C 1.851 177.385 175.800 -0.444 0.000 1.095 185 F CA 1.493 59.143 58.000 -0.583 0.000 1.249 185 F CB -0.790 37.657 39.000 -0.923 0.000 0.995 185 F HN 0.449 nan 8.300 nan 0.000 0.480 186 W N 0.671 121.838 121.300 -0.222 0.000 2.387 186 W HA -0.205 4.596 4.660 0.236 0.000 0.272 186 W C 2.016 178.390 176.519 -0.241 0.000 1.224 186 W CA 0.686 57.883 57.345 -0.246 0.000 1.210 186 W CB -0.665 28.772 29.460 -0.040 0.000 1.125 186 W HN -0.008 nan 8.180 nan 0.000 0.572 187 N N 0.205 118.834 118.700 -0.119 0.000 2.494 187 N HA -0.078 4.798 4.740 0.225 0.000 0.182 187 N C 1.418 176.708 175.510 -0.366 0.000 1.076 187 N CA 1.616 54.499 53.050 -0.278 0.000 0.908 187 N CB -0.057 38.061 38.487 -0.616 0.000 0.967 187 N HN 0.265 nan 8.380 nan 0.000 0.449 188 V N -3.155 116.522 119.914 -0.395 0.000 3.432 188 V HA 0.293 4.549 4.120 0.225 0.000 0.298 188 V C 0.615 176.461 176.094 -0.414 0.000 1.464 188 V CA -0.344 61.750 62.300 -0.342 0.000 1.046 188 V CB -0.043 31.624 31.823 -0.261 0.000 0.887 188 V HN -0.264 nan 8.190 nan 0.000 0.441 189 V N 2.773 122.338 119.914 -0.582 0.000 2.585 189 V HA 0.084 4.339 4.120 0.225 0.000 0.296 189 V C 0.660 176.407 176.094 -0.579 0.000 1.035 189 V CA 0.482 62.314 62.300 -0.781 0.000 1.084 189 V CB 0.589 31.718 31.823 -1.155 0.000 0.953 189 V HN 0.728 nan 8.190 nan 0.000 0.483 190 N N 3.577 121.998 118.700 -0.464 0.000 2.767 190 N HA 0.141 5.016 4.740 0.225 0.000 0.238 190 N C 0.501 175.867 175.510 -0.239 0.000 1.083 190 N CA -0.506 52.398 53.050 -0.243 0.000 0.964 190 N CB 0.265 38.681 38.487 -0.118 0.000 1.252 190 N HN 0.747 nan 8.380 nan 0.000 0.512 191 W N 1.650 122.907 121.300 -0.073 0.000 2.468 191 W HA -0.070 4.737 4.660 0.245 0.000 0.262 191 W C 1.450 177.930 176.519 -0.065 0.000 1.241 191 W CA -0.163 57.130 57.345 -0.087 0.000 1.232 191 W CB 0.289 29.657 29.460 -0.152 0.000 1.124 191 W HN 0.539 nan 8.180 nan 0.000 0.597 192 D N 0.007 120.489 120.400 0.135 0.000 2.149 192 D HA -0.172 4.604 4.640 0.225 0.000 0.201 192 D C 1.858 178.205 176.300 0.077 0.000 0.972 192 D CA 1.402 55.456 54.000 0.089 0.000 0.835 192 D CB -0.319 40.515 40.800 0.057 0.000 0.966 192 D HN 0.170 nan 8.370 nan 0.000 0.476 193 E N 0.774 121.004 120.200 0.050 0.000 2.072 193 E HA -0.093 4.392 4.350 0.225 0.000 0.191 193 E C 2.059 178.703 176.600 0.073 0.000 0.985 193 E CA 0.530 56.960 56.400 0.049 0.000 0.801 193 E CB -0.186 29.529 29.700 0.025 0.000 0.750 193 E HN -0.007 nan 8.360 nan 0.000 0.452 194 V N 0.961 120.917 119.914 0.069 0.000 2.407 194 V HA -0.256 3.999 4.120 0.225 0.000 0.248 194 V C 2.391 178.598 176.094 0.189 0.000 1.055 194 V CA 1.808 64.183 62.300 0.126 0.000 1.049 194 V CB -1.023 30.882 31.823 0.137 0.000 0.662 194 V HN 0.430 nan 8.190 nan 0.000 0.455 195 A N 0.114 123.038 122.820 0.175 0.000 1.933 195 A HA -0.215 4.240 4.320 0.225 0.000 0.218 195 A C 2.377 180.078 177.584 0.194 0.000 1.175 195 A CA 1.798 53.935 52.037 0.168 0.000 0.628 195 A CB -0.433 18.629 19.000 0.103 0.000 0.814 195 A HN 0.536 nan 8.150 nan 0.000 0.444 196 R N -0.445 120.136 120.500 0.135 0.000 2.075 196 R HA 0.039 4.514 4.340 0.225 0.000 0.232 196 R C 1.956 178.321 176.300 0.109 0.000 1.126 196 R CA 1.371 57.534 56.100 0.105 0.000 0.963 196 R CB -0.475 29.870 30.300 0.075 0.000 0.858 196 R HN 0.485 nan 8.270 nan 0.000 0.435 197 L N -0.494 120.804 121.223 0.124 0.000 2.201 197 L HA -0.169 4.306 4.340 0.225 0.000 0.212 197 L C 2.316 179.268 176.870 0.136 0.000 1.105 197 L CA 0.936 55.844 54.840 0.112 0.000 0.775 197 L CB -0.458 41.672 42.059 0.119 0.000 0.913 197 L HN 0.205 nan 8.230 nan 0.000 0.440 198 Y N 0.824 121.161 120.300 0.062 0.000 2.114 198 Y HA -0.261 4.424 4.550 0.224 0.000 0.284 198 Y C 2.788 178.712 175.900 0.040 0.000 1.143 198 Y CA 1.745 59.881 58.100 0.060 0.000 1.135 198 Y CB -0.304 38.194 38.460 0.064 0.000 0.980 198 Y HN 0.034 nan 8.280 nan 0.000 0.499 199 S N 0.389 116.081 115.700 -0.013 0.000 2.370 199 S HA -0.186 4.420 4.470 0.225 0.000 0.226 199 S C 1.725 176.258 174.600 -0.113 0.000 1.033 199 S CA 1.502 59.638 58.200 -0.106 0.000 1.011 199 S CB -0.287 62.926 63.200 0.021 0.000 0.852 199 S HN 0.528 nan 8.310 nan 0.000 0.457 200 E N 0.842 121.014 120.200 -0.047 0.000 2.274 200 E HA -0.013 4.472 4.350 0.225 0.000 0.194 200 E C 1.428 177.992 176.600 -0.061 0.000 0.996 200 E CA 0.444 56.822 56.400 -0.038 0.000 0.840 200 E CB -0.289 29.409 29.700 -0.003 0.000 0.772 200 E HN 0.569 nan 8.360 nan 0.000 0.491 201 R N 0.000 120.446 120.500 -0.089 0.000 2.786 201 R HA 0.000 4.475 4.340 0.225 0.000 0.208 201 R CA 0.000 56.047 56.100 -0.088 0.000 0.921 201 R CB 0.000 30.273 30.300 -0.044 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535