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 1dc4_1_A DATA FIRST_RESID 0 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLXDADY XAYXLKYDST DATA SEQUENCE HGRFDGTVEV KDGHLIVNGK KIRVTAERDP ANLKWDEVGV DVVAEATGLF DATA SEQUENCE LTDETARKHI TAGAKKVVXT GPKDNTPXFV KGANFDKYAX GQDIVSNASC DATA SEQUENCE TTNCLAPLAK VINDNFGIIE GLXTTVHATT ATQKTVDGPS HKDWRGGRGA DATA SEQUENCE SQNIIPSSTG AAKAVGKVLP ELNGKLTGXA FRVPTPNVSV VDLTVRLEKA DATA SEQUENCE ATYEQIKAAV KAAAEGEXKG VLGYTEDDVV STDFNGEVCT SVFDAKAGIA DATA SEQUENCE LNDNFVKLVS WYDNETGYSN KVLDLIAHIS K 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.686 174.700 -0.023 0.000 1.109 0 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 0 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 1 I N 3.873 124.425 120.570 -0.029 0.000 2.428 1 I HA 0.444 4.614 4.170 0.000 0.000 0.289 1 I C 0.159 176.253 176.117 -0.038 0.000 1.019 1 I CA -0.953 60.324 61.300 -0.038 0.000 1.351 1 I CB 1.062 39.034 38.000 -0.048 0.000 1.412 1 I HN 0.286 nan 8.210 nan 0.000 0.513 2 K N 5.769 126.144 120.400 -0.040 0.000 2.172 2 K HA 0.585 4.905 4.320 0.000 0.000 0.276 2 K C -0.756 175.801 176.600 -0.071 0.000 1.013 2 K CA -0.523 55.742 56.287 -0.036 0.000 0.913 2 K CB 1.610 34.097 32.500 -0.022 0.000 1.055 2 K HN 0.468 nan 8.250 nan 0.000 0.461 3 V N -0.884 118.990 119.914 -0.067 0.000 2.760 3 V HA 0.816 4.936 4.120 0.000 0.000 0.309 3 V C 0.170 176.193 176.094 -0.117 0.000 1.077 3 V CA -1.276 60.950 62.300 -0.123 0.000 0.910 3 V CB 1.957 33.726 31.823 -0.090 0.000 1.008 3 V HN 0.669 nan 8.190 nan 0.000 0.424 4 G N 3.073 111.684 108.800 -0.313 0.000 2.416 4 G HA2 0.742 4.702 3.960 0.000 0.000 0.324 4 G HA3 0.742 4.702 3.960 0.000 0.000 0.324 4 G C -0.882 173.880 174.900 -0.230 0.000 1.194 4 G CA -0.794 44.118 45.100 -0.314 0.000 0.922 4 G HN 0.771 nan 8.290 nan 0.000 0.467 5 I N 1.954 122.581 120.570 0.096 0.000 2.312 5 I HA 0.165 4.335 4.170 0.000 0.000 0.290 5 I C -0.326 175.964 176.117 0.288 0.000 1.008 5 I CA -0.805 60.591 61.300 0.160 0.000 1.226 5 I CB 1.711 39.858 38.000 0.245 0.000 1.371 5 I HN 0.294 nan 8.210 nan 0.000 0.468 6 N N 5.397 124.259 118.700 0.270 0.000 2.589 6 N HA 0.566 5.306 4.740 0.000 0.000 0.232 6 N C -0.398 175.307 175.510 0.324 0.000 1.015 6 N CA 0.118 53.397 53.050 0.382 0.000 0.931 6 N CB 0.877 39.665 38.487 0.503 0.000 1.150 6 N HN 0.870 nan 8.380 nan 0.000 0.512 7 G N 2.231 111.211 108.800 0.300 0.000 3.326 7 G HA2 -0.112 3.848 3.960 0.000 0.000 0.681 7 G HA3 -0.112 3.848 3.960 0.000 0.000 0.681 7 G C -0.907 174.188 174.900 0.325 0.000 1.255 7 G CA -0.863 44.401 45.100 0.273 0.000 0.976 7 G HN 0.353 nan 8.290 nan 0.000 0.563 8 F N 3.441 123.430 119.950 0.065 0.000 2.837 8 F HA 0.500 5.027 4.527 0.000 0.000 0.298 8 F C 1.393 177.201 175.800 0.013 0.000 1.161 8 F CA -0.188 57.823 58.000 0.018 0.000 1.353 8 F CB 0.131 39.107 39.000 -0.039 0.000 0.951 8 F HN 0.743 nan 8.300 nan 0.000 0.508 9 G N 0.523 109.346 108.800 0.039 0.000 2.468 9 G HA2 0.038 3.999 3.960 0.000 0.000 0.264 9 G HA3 0.038 3.999 3.960 0.000 0.000 0.264 9 G C 1.246 176.089 174.900 -0.095 0.000 1.460 9 G CA -0.279 44.810 45.100 -0.018 0.000 1.060 9 G HN 0.077 nan 8.290 nan 0.000 0.543 10 R N -0.805 119.672 120.500 -0.037 0.000 2.082 10 R HA -0.082 4.258 4.340 0.000 0.000 0.234 10 R C 2.557 178.853 176.300 -0.008 0.000 1.136 10 R CA 0.937 57.022 56.100 -0.025 0.000 0.935 10 R CB -1.059 29.256 30.300 0.024 0.000 0.842 10 R HN 0.481 nan 8.270 nan 0.000 0.430 11 I N -0.028 120.565 120.570 0.039 0.000 2.163 11 I HA -0.165 4.005 4.170 0.000 0.000 0.243 11 I C 2.395 178.564 176.117 0.086 0.000 1.085 11 I CA 1.764 63.120 61.300 0.094 0.000 1.347 11 I CB -1.740 36.342 38.000 0.138 0.000 1.044 11 I HN 0.244 nan 8.210 nan 0.000 0.408 12 G N 1.033 109.873 108.800 0.066 0.000 2.442 12 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 12 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 12 G C 1.848 176.757 174.900 0.015 0.000 1.141 12 G CA 0.305 45.473 45.100 0.114 0.000 0.763 12 G HN 0.349 nan 8.290 nan 0.000 0.554 13 R N -0.268 120.047 120.500 -0.309 0.000 2.115 13 R HA 0.066 4.406 4.340 0.000 0.000 0.226 13 R C 2.293 178.571 176.300 -0.038 0.000 1.100 13 R CA 0.704 56.520 56.100 -0.474 0.000 0.980 13 R CB -0.207 29.677 30.300 -0.694 0.000 0.875 13 R HN 0.321 nan 8.270 nan 0.000 0.445 14 I N 0.187 120.760 120.570 0.006 0.000 2.584 14 I HA -0.101 4.069 4.170 0.000 0.000 0.255 14 I C 2.363 178.533 176.117 0.088 0.000 1.145 14 I CA 0.697 62.021 61.300 0.040 0.000 1.462 14 I CB -0.862 37.140 38.000 0.003 0.000 1.102 14 I HN -0.115 nan 8.210 nan 0.000 0.433 15 V N 1.131 121.118 119.914 0.121 0.000 2.392 15 V HA -0.305 3.815 4.120 0.000 0.000 0.249 15 V C 2.413 178.596 176.094 0.148 0.000 1.059 15 V CA 1.907 64.281 62.300 0.124 0.000 1.051 15 V CB -0.661 31.248 31.823 0.144 0.000 0.658 15 V HN 0.300 nan 8.190 nan 0.000 0.455 16 F N 0.873 120.874 119.950 0.085 0.000 2.084 16 F HA -0.143 4.384 4.527 0.000 0.000 0.296 16 F C 2.625 178.501 175.800 0.127 0.000 1.111 16 F CA 1.737 59.811 58.000 0.123 0.000 1.224 16 F CB -0.281 38.841 39.000 0.204 0.000 0.991 16 F HN -0.062 nan 8.300 nan 0.000 0.471 17 R N 0.391 121.066 120.500 0.291 0.000 2.082 17 R HA -0.201 4.139 4.340 0.000 0.000 0.234 17 R C 2.422 178.747 176.300 0.041 0.000 1.136 17 R CA 1.518 57.760 56.100 0.236 0.000 0.935 17 R CB -1.259 29.178 30.300 0.227 0.000 0.842 17 R HN 0.424 nan 8.270 nan 0.000 0.430 18 A N 1.192 124.020 122.820 0.012 0.000 1.978 18 A HA -0.158 4.162 4.320 0.000 0.000 0.220 18 A C 2.367 179.919 177.584 -0.054 0.000 1.170 18 A CA 1.822 53.845 52.037 -0.024 0.000 0.636 18 A CB -0.548 18.444 19.000 -0.015 0.000 0.810 18 A HN 0.457 nan 8.150 nan 0.000 0.448 19 A N -1.008 121.758 122.820 -0.089 0.000 1.902 19 A HA -0.183 4.137 4.320 0.000 0.000 0.217 19 A C 2.041 179.531 177.584 -0.156 0.000 1.181 19 A CA 1.620 53.578 52.037 -0.132 0.000 0.623 19 A CB -0.504 18.386 19.000 -0.184 0.000 0.818 19 A HN 0.492 nan 8.150 nan 0.000 0.443 20 Q N 0.540 120.217 119.800 -0.205 0.000 2.197 20 Q HA -0.225 4.115 4.340 0.000 0.000 0.211 20 Q C 1.609 177.556 176.000 -0.088 0.000 0.993 20 Q CA 1.805 57.520 55.803 -0.145 0.000 0.883 20 Q CB -0.503 28.191 28.738 -0.074 0.000 0.916 20 Q HN 0.739 nan 8.270 nan 0.000 0.418 21 K N 0.697 121.051 120.400 -0.076 0.000 2.439 21 K HA 0.028 4.348 4.320 0.000 0.000 0.197 21 K C 1.132 177.703 176.600 -0.049 0.000 1.041 21 K CA 0.255 56.506 56.287 -0.059 0.000 0.970 21 K CB 0.163 32.631 32.500 -0.052 0.000 0.773 21 K HN 0.180 nan 8.250 nan 0.000 0.479 22 R N 0.502 120.970 120.500 -0.054 0.000 2.611 22 R HA 0.119 4.460 4.340 0.000 0.000 0.243 22 R C 1.600 177.877 176.300 -0.038 0.000 1.260 22 R CA 0.522 56.597 56.100 -0.043 0.000 1.095 22 R CB 0.392 30.666 30.300 -0.044 0.000 1.259 22 R HN 0.195 nan 8.270 nan 0.000 0.575 23 S N -1.354 114.327 115.700 -0.031 0.000 2.699 23 S HA -0.061 4.409 4.470 0.000 0.000 0.277 23 S C 0.824 175.410 174.600 -0.024 0.000 1.062 23 S CA 0.036 58.221 58.200 -0.026 0.000 1.116 23 S CB -0.010 63.178 63.200 -0.020 0.000 0.977 23 S HN 0.705 nan 8.310 nan 0.000 0.498 24 D N 1.428 121.815 120.400 -0.022 0.000 2.363 24 D HA 0.215 4.856 4.640 0.000 0.000 0.226 24 D C 0.546 176.829 176.300 -0.027 0.000 1.020 24 D CA 0.190 54.177 54.000 -0.021 0.000 0.892 24 D CB 0.124 40.915 40.800 -0.016 0.000 0.900 24 D HN 0.516 nan 8.370 nan 0.000 0.531 25 I N -0.398 120.152 120.570 -0.033 0.000 2.865 25 I HA 0.328 4.498 4.170 0.000 0.000 0.302 25 I C -0.745 175.345 176.117 -0.044 0.000 1.140 25 I CA -0.734 60.542 61.300 -0.039 0.000 1.021 25 I CB 2.849 40.822 38.000 -0.044 0.000 1.233 25 I HN -0.280 nan 8.210 nan 0.000 0.427 26 E N 5.159 125.336 120.200 -0.039 0.000 2.343 26 E HA 0.356 4.706 4.350 0.000 0.000 0.288 26 E C -1.407 175.188 176.600 -0.009 0.000 0.907 26 E CA -0.622 55.759 56.400 -0.032 0.000 0.792 26 E CB 2.132 31.823 29.700 -0.015 0.000 1.275 26 E HN 0.292 nan 8.360 nan 0.000 0.402 27 I N 4.058 124.630 120.570 0.005 0.000 2.452 27 I HA 0.008 4.178 4.170 0.000 0.000 0.287 27 I C 1.432 177.623 176.117 0.124 0.000 1.079 27 I CA 0.271 61.629 61.300 0.097 0.000 1.387 27 I CB 0.533 38.675 38.000 0.237 0.000 1.404 27 I HN 0.471 nan 8.210 nan 0.000 0.522 28 V N 3.278 123.254 119.914 0.103 0.000 3.635 28 V HA 0.631 4.752 4.120 0.000 0.000 0.266 28 V C 0.572 176.733 176.094 0.112 0.000 1.316 28 V CA 0.328 62.684 62.300 0.093 0.000 1.060 28 V CB 0.572 32.434 31.823 0.064 0.000 0.820 28 V HN 0.726 nan 8.190 nan 0.000 0.447 29 A N 0.184 123.105 122.820 0.168 0.000 2.549 29 A HA 0.874 5.195 4.320 0.000 0.000 0.297 29 A C -1.249 176.468 177.584 0.222 0.000 1.061 29 A CA -0.548 51.614 52.037 0.210 0.000 0.690 29 A CB 1.769 21.002 19.000 0.389 0.000 1.287 29 A HN 0.322 nan 8.150 nan 0.000 0.402 30 I N 1.657 122.293 120.570 0.110 0.000 2.499 30 I HA 0.339 4.510 4.170 0.000 0.000 0.288 30 I C -0.709 175.426 176.117 0.029 0.000 1.048 30 I CA -0.533 60.786 61.300 0.032 0.000 1.062 30 I CB 2.387 40.214 38.000 -0.289 0.000 1.238 30 I HN 0.720 nan 8.210 nan 0.000 0.426 31 N N 4.441 123.217 118.700 0.127 0.000 2.314 31 N HA 0.587 5.327 4.740 0.000 0.000 0.294 31 N C -1.724 173.852 175.510 0.110 0.000 1.029 31 N CA -0.210 52.886 53.050 0.076 0.000 0.845 31 N CB 1.460 39.983 38.487 0.060 0.000 1.321 31 N HN 0.534 nan 8.380 nan 0.000 0.481 32 D N 2.169 122.609 120.400 0.067 0.000 2.766 32 D HA 0.148 4.788 4.640 0.000 0.000 0.244 32 D C -1.297 175.049 176.300 0.077 0.000 1.198 32 D CA -0.501 53.561 54.000 0.104 0.000 0.739 32 D CB 0.903 41.785 40.800 0.136 0.000 1.379 32 D HN 0.345 nan 8.370 nan 0.000 0.437 33 L N 2.580 123.859 121.223 0.094 0.000 2.436 33 L HA 0.321 4.661 4.340 0.000 0.000 0.244 33 L C -0.321 176.611 176.870 0.103 0.000 1.396 33 L CA 0.854 55.744 54.840 0.083 0.000 1.217 33 L CB -1.296 40.813 42.059 0.082 0.000 1.420 33 L HN 0.228 nan 8.230 nan 0.000 0.434 37 A N 0.918 123.719 122.820 -0.033 0.000 1.971 37 A HA -0.330 3.990 4.320 0.000 0.000 0.222 37 A C 1.692 179.280 177.584 0.005 0.000 1.182 37 A CA 2.523 54.528 52.037 -0.053 0.000 0.649 37 A CB -0.839 18.119 19.000 -0.071 0.000 0.818 37 A HN 0.690 nan 8.150 nan 0.000 0.458 38 D N -1.790 118.635 120.400 0.041 0.000 2.108 38 D HA -0.135 4.505 4.640 0.000 0.000 0.190 38 D C 1.029 177.444 176.300 0.191 0.000 0.995 38 D CA 1.159 55.212 54.000 0.087 0.000 0.834 38 D CB -0.295 40.544 40.800 0.065 0.000 0.967 38 D HN 0.410 nan 8.370 nan 0.000 0.446 45 K N -0.415 119.835 120.400 -0.251 0.000 2.217 45 K HA 0.117 4.437 4.320 0.000 0.000 0.202 45 K C -0.588 175.711 176.600 -0.501 0.000 1.051 45 K CA 1.186 57.257 56.287 -0.360 0.000 0.952 45 K CB -0.096 32.067 32.500 -0.562 0.000 0.736 45 K HN 0.179 nan 8.250 nan 0.000 0.453 46 Y N 0.423 120.621 120.300 -0.171 0.000 2.391 46 Y HA 0.380 4.930 4.550 0.000 0.000 0.341 46 Y C -1.177 174.631 175.900 -0.153 0.000 0.965 46 Y CA -1.949 56.045 58.100 -0.177 0.000 1.067 46 Y CB 1.855 40.127 38.460 -0.314 0.000 1.199 46 Y HN -0.126 nan 8.280 nan 0.000 0.450 47 D N 0.052 120.515 120.400 0.105 0.000 2.855 47 D HA 0.366 5.006 4.640 0.000 0.000 0.241 47 D C 0.025 176.352 176.300 0.045 0.000 1.277 47 D CA -0.193 53.844 54.000 0.062 0.000 0.918 47 D CB 1.572 42.433 40.800 0.103 0.000 1.462 47 D HN 0.405 nan 8.370 nan 0.000 0.559 48 S N 1.256 116.964 115.700 0.013 0.000 2.399 48 S HA -0.111 4.360 4.470 0.000 0.000 0.231 48 S C 1.603 176.169 174.600 -0.056 0.000 1.022 48 S CA 1.205 59.399 58.200 -0.010 0.000 0.983 48 S CB 0.050 63.245 63.200 -0.008 0.000 0.803 48 S HN 0.626 nan 8.310 nan 0.000 0.480 49 T N 0.100 114.583 114.554 -0.119 0.000 3.010 49 T HA 0.085 4.435 4.350 0.000 0.000 0.252 49 T C 1.045 175.487 174.700 -0.429 0.000 1.047 49 T CA 0.582 62.501 62.100 -0.302 0.000 1.140 49 T CB -0.053 68.545 68.868 -0.450 0.000 0.885 49 T HN 0.440 nan 8.240 nan 0.000 0.464 50 H N 0.218 119.304 119.070 0.026 0.000 2.672 50 H HA 0.460 5.016 4.556 0.000 0.000 0.277 50 H C 1.329 176.678 175.328 0.035 0.000 1.074 50 H CA 0.432 56.498 56.048 0.030 0.000 1.173 50 H CB 0.340 30.125 29.762 0.039 0.000 1.558 50 H HN 0.477 nan 8.280 nan 0.000 0.539 51 G N 1.801 110.667 108.800 0.110 0.000 2.795 51 G HA2 -0.235 3.725 3.960 0.000 0.000 0.664 51 G HA3 -0.235 3.725 3.960 0.000 0.000 0.664 51 G C -0.386 174.587 174.900 0.120 0.000 1.381 51 G CA -0.868 44.292 45.100 0.100 0.000 0.853 51 G HN 0.305 nan 8.290 nan 0.000 0.545 52 R N -0.698 119.869 120.500 0.111 0.000 2.679 52 R HA 0.314 4.654 4.340 0.000 0.000 0.268 52 R C 0.727 177.089 176.300 0.105 0.000 1.044 52 R CA -0.203 55.953 56.100 0.092 0.000 1.105 52 R CB 0.297 30.640 30.300 0.071 0.000 0.989 52 R HN 0.520 nan 8.270 nan 0.000 0.447 53 F N 1.982 121.899 119.950 -0.056 0.000 2.629 53 F HA -0.147 4.380 4.527 0.000 0.000 0.369 53 F C 1.394 177.192 175.800 -0.005 0.000 1.125 53 F CA 0.315 58.307 58.000 -0.013 0.000 1.330 53 F CB 0.399 39.389 39.000 -0.016 0.000 1.071 53 F HN 0.529 nan 8.300 nan 0.000 0.595 54 D N 2.686 122.614 120.400 -0.786 0.000 2.277 54 D HA 0.057 4.697 4.640 0.000 0.000 0.208 54 D C 1.097 177.038 176.300 -0.598 0.000 0.962 54 D CA 1.088 54.740 54.000 -0.581 0.000 0.865 54 D CB -0.074 40.446 40.800 -0.466 0.000 0.939 54 D HN 0.641 nan 8.370 nan 0.000 0.510 55 G N -1.059 107.083 108.800 -1.096 0.000 3.075 55 G HA2 0.416 4.376 3.960 0.000 0.000 0.156 55 G HA3 0.416 4.376 3.960 0.000 0.000 0.156 55 G C -0.348 174.660 174.900 0.179 0.000 1.403 55 G CA 0.228 45.157 45.100 -0.284 0.000 1.033 55 G HN 0.251 nan 8.290 nan 0.000 0.589 56 T N -2.498 112.262 114.554 0.343 0.000 2.856 56 T HA 0.644 4.994 4.350 0.000 0.000 0.283 56 T C -1.032 173.818 174.700 0.250 0.000 1.008 56 T CA -0.648 61.600 62.100 0.247 0.000 0.997 56 T CB 1.827 70.779 68.868 0.141 0.000 0.992 56 T HN 0.608 nan 8.240 nan 0.000 0.454 57 V N 2.200 122.193 119.914 0.133 0.000 2.623 57 V HA 0.657 4.777 4.120 0.000 0.000 0.304 57 V C -0.496 175.618 176.094 0.033 0.000 1.054 57 V CA -0.704 61.619 62.300 0.039 0.000 0.882 57 V CB 1.576 33.368 31.823 -0.052 0.000 1.002 57 V HN 1.029 nan 8.190 nan 0.000 0.424 58 E N 2.247 122.464 120.200 0.028 0.000 2.356 58 E HA 0.582 4.932 4.350 0.000 0.000 0.275 58 E C -1.788 174.824 176.600 0.021 0.000 0.904 58 E CA -0.622 55.796 56.400 0.031 0.000 0.757 58 E CB 3.194 32.918 29.700 0.041 0.000 1.232 58 E HN 0.435 nan 8.360 nan 0.000 0.442 59 V N 4.110 124.036 119.914 0.020 0.000 2.294 59 V HA 0.243 4.363 4.120 0.000 0.000 0.272 59 V C -0.099 176.003 176.094 0.013 0.000 1.027 59 V CA -0.495 61.811 62.300 0.010 0.000 0.823 59 V CB 0.975 32.801 31.823 0.005 0.000 1.030 59 V HN 0.315 nan 8.190 nan 0.000 0.457 60 K N 3.394 123.809 120.400 0.025 0.000 2.334 60 K HA 0.320 4.640 4.320 0.000 0.000 0.265 60 K C -0.271 176.343 176.600 0.023 0.000 1.039 60 K CA -0.391 55.912 56.287 0.028 0.000 0.920 60 K CB 0.906 33.432 32.500 0.042 0.000 1.160 60 K HN 0.887 nan 8.250 nan 0.000 0.451 61 D N 2.352 122.749 120.400 -0.006 0.000 3.038 61 D HA -0.203 4.437 4.640 0.000 0.000 0.229 61 D C 0.800 177.022 176.300 -0.130 0.000 1.182 61 D CA 1.081 55.062 54.000 -0.033 0.000 0.852 61 D CB -1.304 39.502 40.800 0.010 0.000 0.932 61 D HN 0.916 nan 8.370 nan 0.000 0.406 62 G N -0.184 108.497 108.800 -0.198 0.000 2.196 62 G HA2 -0.357 3.603 3.960 0.000 0.000 0.268 62 G HA3 -0.357 3.603 3.960 0.000 0.000 0.268 62 G C 0.182 174.687 174.900 -0.658 0.000 0.975 62 G CA 0.861 45.715 45.100 -0.409 0.000 0.648 62 G HN 0.824 nan 8.290 nan 0.000 0.538 63 H N -1.253 117.804 119.070 -0.023 0.000 2.928 63 H HA 0.570 5.126 4.556 0.000 0.000 0.371 63 H C 0.274 175.580 175.328 -0.036 0.000 1.186 63 H CA -0.860 55.168 56.048 -0.033 0.000 1.134 63 H CB 1.245 30.994 29.762 -0.021 0.000 1.824 63 H HN 0.108 nan 8.280 nan 0.000 0.554 64 L N 2.011 123.288 121.223 0.090 0.000 2.418 64 L HA 0.238 4.578 4.340 0.000 0.000 0.265 64 L C 0.069 176.965 176.870 0.043 0.000 1.143 64 L CA -0.367 54.480 54.840 0.012 0.000 0.809 64 L CB 0.580 42.591 42.059 -0.080 0.000 1.124 64 L HN 0.401 nan 8.230 nan 0.000 0.456 65 I N 3.734 124.327 120.570 0.038 0.000 2.719 65 I HA 0.153 4.323 4.170 0.000 0.000 0.275 65 I C -0.319 175.846 176.117 0.079 0.000 1.228 65 I CA -0.332 61.005 61.300 0.062 0.000 1.035 65 I CB 1.083 39.118 38.000 0.057 0.000 1.286 65 I HN 0.161 nan 8.210 nan 0.000 0.531 66 V N 2.110 122.094 119.914 0.116 0.000 2.407 66 V HA 0.523 4.643 4.120 0.000 0.000 0.278 66 V C 0.958 177.179 176.094 0.212 0.000 1.037 66 V CA -0.427 61.984 62.300 0.184 0.000 0.900 66 V CB 1.200 33.178 31.823 0.259 0.000 0.983 66 V HN 0.721 nan 8.190 nan 0.000 0.459 67 N N 3.473 122.306 118.700 0.222 0.000 2.708 67 N HA -0.250 4.491 4.740 0.000 0.000 0.249 67 N C 1.188 176.759 175.510 0.103 0.000 1.097 67 N CA 1.836 54.981 53.050 0.158 0.000 0.710 67 N CB -1.263 37.321 38.487 0.162 0.000 1.032 67 N HN 1.814 nan 8.380 nan 0.000 0.551 68 G N -1.311 107.545 108.800 0.093 0.000 3.079 68 G HA2 -0.355 3.605 3.960 0.000 0.000 0.214 68 G HA3 -0.355 3.605 3.960 0.000 0.000 0.214 68 G C 0.052 174.991 174.900 0.065 0.000 1.335 68 G CA 0.428 45.569 45.100 0.067 0.000 0.822 68 G HN 0.419 nan 8.290 nan 0.000 0.545 69 K N 1.896 122.339 120.400 0.072 0.000 2.484 69 K HA 0.386 4.706 4.320 0.000 0.000 0.280 69 K C 0.539 177.183 176.600 0.073 0.000 1.013 69 K CA 0.309 56.636 56.287 0.066 0.000 1.029 69 K CB 0.853 33.394 32.500 0.069 0.000 0.902 69 K HN 0.515 nan 8.250 nan 0.000 0.481 70 K N 4.596 125.027 120.400 0.052 0.000 2.258 70 K HA 0.165 4.486 4.320 0.000 0.000 0.284 70 K C -0.542 176.079 176.600 0.035 0.000 1.051 70 K CA -0.487 55.826 56.287 0.043 0.000 0.923 70 K CB 0.512 33.026 32.500 0.023 0.000 1.046 70 K HN 0.402 nan 8.250 nan 0.000 0.474 71 I N 3.654 124.249 120.570 0.041 0.000 2.525 71 I HA 0.349 4.519 4.170 0.000 0.000 0.301 71 I C 0.350 176.453 176.117 -0.024 0.000 0.992 71 I CA -0.785 60.533 61.300 0.031 0.000 1.162 71 I CB 1.216 39.242 38.000 0.042 0.000 1.332 71 I HN 0.662 nan 8.210 nan 0.000 0.458 72 R N 4.621 125.087 120.500 -0.057 0.000 2.196 72 R HA 0.472 4.812 4.340 0.000 0.000 0.340 72 R C -1.490 174.830 176.300 0.033 0.000 1.043 72 R CA -0.318 55.683 56.100 -0.164 0.000 0.883 72 R CB 0.830 31.038 30.300 -0.152 0.000 1.078 72 R HN 0.481 nan 8.270 nan 0.000 0.462 73 V N 5.083 125.178 119.914 0.302 0.000 2.439 73 V HA 0.332 4.453 4.120 0.000 0.000 0.282 73 V C 0.627 176.791 176.094 0.117 0.000 1.039 73 V CA -0.276 62.112 62.300 0.147 0.000 0.913 73 V CB 1.518 33.384 31.823 0.072 0.000 0.983 73 V HN 0.995 nan 8.190 nan 0.000 0.460 74 T N 1.275 115.835 114.554 0.009 0.000 2.693 74 T HA 0.886 5.236 4.350 0.000 0.000 0.278 74 T C -0.427 174.255 174.700 -0.031 0.000 0.994 74 T CA -0.464 61.622 62.100 -0.024 0.000 1.033 74 T CB 2.237 71.045 68.868 -0.101 0.000 1.342 74 T HN 1.219 nan 8.240 nan 0.000 0.538 75 A N 0.924 123.722 122.820 -0.037 0.000 3.044 75 A HA 0.573 4.893 4.320 0.000 0.000 0.289 75 A C -0.861 176.712 177.584 -0.017 0.000 1.236 75 A CA -0.617 51.415 52.037 -0.009 0.000 0.871 75 A CB 0.362 19.363 19.000 0.001 0.000 1.424 75 A HN 0.516 nan 8.150 nan 0.000 0.564 76 E N 0.289 120.471 120.200 -0.029 0.000 2.191 76 E HA 0.435 4.786 4.350 0.000 0.000 0.274 76 E C 0.745 177.355 176.600 0.017 0.000 0.948 76 E CA -0.613 55.764 56.400 -0.039 0.000 0.802 76 E CB 1.923 31.555 29.700 -0.113 0.000 1.137 76 E HN 0.578 nan 8.360 nan 0.000 0.397 77 R N 0.679 121.195 120.500 0.027 0.000 2.140 77 R HA -0.000 4.340 4.340 0.000 0.000 0.213 77 R C -0.078 176.283 176.300 0.103 0.000 1.059 77 R CA 0.501 56.647 56.100 0.076 0.000 1.000 77 R CB 0.479 30.813 30.300 0.056 0.000 0.910 77 R HN 0.284 nan 8.270 nan 0.000 0.455 78 D N -0.050 120.367 120.400 0.028 0.000 2.441 78 D HA 0.147 4.787 4.640 0.000 0.000 0.231 78 D C -1.865 174.362 176.300 -0.122 0.000 1.073 78 D CA -2.699 51.296 54.000 -0.009 0.000 0.850 78 D CB 1.660 42.454 40.800 -0.010 0.000 1.062 78 D HN -0.176 nan 8.370 nan 0.000 0.524 79 P HA -0.316 nan 4.420 nan 0.000 0.222 79 P C 1.208 178.341 177.300 -0.278 0.000 1.159 79 P CA 2.230 65.087 63.100 -0.404 0.000 0.920 79 P CB 0.029 31.211 31.700 -0.863 0.000 0.793 80 A N 0.260 122.952 122.820 -0.214 0.000 1.985 80 A HA -0.266 4.054 4.320 0.000 0.000 0.223 80 A C 1.835 179.348 177.584 -0.118 0.000 1.189 80 A CA 2.315 54.278 52.037 -0.125 0.000 0.658 80 A CB -1.415 17.534 19.000 -0.084 0.000 0.820 80 A HN 0.317 nan 8.150 nan 0.000 0.464 81 N N -0.048 118.567 118.700 -0.142 0.000 2.398 81 N HA 0.037 4.777 4.740 0.000 0.000 0.188 81 N C 0.935 176.307 175.510 -0.230 0.000 1.122 81 N CA 0.033 52.997 53.050 -0.142 0.000 0.866 81 N CB -0.001 38.422 38.487 -0.108 0.000 0.970 81 N HN 0.277 nan 8.380 nan 0.000 0.462 82 L N 1.347 122.351 121.223 -0.366 0.000 2.349 82 L HA -0.064 4.276 4.340 0.000 0.000 0.220 82 L C 0.489 177.001 176.870 -0.598 0.000 1.130 82 L CA 1.137 55.556 54.840 -0.701 0.000 0.791 82 L CB -1.126 40.087 42.059 -1.410 0.000 0.918 82 L HN 0.228 nan 8.230 nan 0.000 0.444 83 K N -2.027 118.194 120.400 -0.298 0.000 3.177 83 K HA -0.259 4.061 4.320 0.000 0.000 0.266 83 K C 0.888 177.456 176.600 -0.053 0.000 0.937 83 K CA 0.721 56.932 56.287 -0.127 0.000 0.702 83 K CB -1.889 30.546 32.500 -0.107 0.000 1.365 83 K HN 0.345 nan 8.250 nan 0.000 0.466 84 W N 0.955 122.264 121.300 0.016 0.000 2.342 84 W HA -0.238 4.422 4.660 0.000 0.000 0.297 84 W C 2.117 178.639 176.519 0.006 0.000 1.213 84 W CA 1.217 58.573 57.345 0.018 0.000 1.251 84 W CB -0.278 29.203 29.460 0.036 0.000 1.136 84 W HN 0.545 nan 8.180 nan 0.000 0.526 85 D N 0.058 120.598 120.400 0.234 0.000 2.190 85 D HA -0.251 4.389 4.640 0.000 0.000 0.200 85 D C 1.464 177.818 176.300 0.090 0.000 0.992 85 D CA 1.852 55.930 54.000 0.131 0.000 0.854 85 D CB -0.908 39.945 40.800 0.088 0.000 0.936 85 D HN 0.244 nan 8.370 nan 0.000 0.462 86 E N -0.232 120.011 120.200 0.072 0.000 2.021 86 E HA -0.200 4.150 4.350 0.000 0.000 0.200 86 E C 2.003 178.630 176.600 0.046 0.000 1.015 86 E CA 1.459 57.882 56.400 0.038 0.000 0.824 86 E CB -0.284 29.423 29.700 0.011 0.000 0.762 86 E HN 0.185 nan 8.360 nan 0.000 0.454 87 V N 0.184 120.140 119.914 0.070 0.000 3.305 87 V HA 0.030 4.150 4.120 0.000 0.000 0.269 87 V C 0.622 176.764 176.094 0.081 0.000 1.157 87 V CA 1.045 63.387 62.300 0.070 0.000 1.157 87 V CB -0.858 31.026 31.823 0.102 0.000 0.772 87 V HN 0.558 nan 8.190 nan 0.000 0.498 88 G N 0.759 109.615 108.800 0.093 0.000 2.381 88 G HA2 -0.178 3.782 3.960 0.000 0.000 0.281 88 G HA3 -0.178 3.782 3.960 0.000 0.000 0.281 88 G C -0.287 174.644 174.900 0.052 0.000 0.984 88 G CA 0.364 45.505 45.100 0.068 0.000 1.339 88 G HN 0.671 nan 8.290 nan 0.000 0.485 89 V N 2.123 122.073 119.914 0.060 0.000 2.481 89 V HA 0.301 4.421 4.120 0.000 0.000 0.286 89 V C 1.172 177.218 176.094 -0.080 0.000 1.042 89 V CA -0.254 62.025 62.300 -0.034 0.000 0.928 89 V CB 1.686 33.429 31.823 -0.133 0.000 0.986 89 V HN 0.558 nan 8.190 nan 0.000 0.462 90 D N 2.244 122.587 120.400 -0.094 0.000 2.106 90 D HA 0.040 4.680 4.640 0.000 0.000 0.203 90 D C 0.206 176.425 176.300 -0.136 0.000 0.977 90 D CA 1.424 55.370 54.000 -0.090 0.000 0.844 90 D CB 0.687 41.443 40.800 -0.073 0.000 1.002 90 D HN 0.293 nan 8.370 nan 0.000 0.461 91 V N 0.966 120.773 119.914 -0.178 0.000 2.789 91 V HA 0.268 4.388 4.120 0.000 0.000 0.311 91 V C -0.646 175.253 176.094 -0.326 0.000 1.073 91 V CA -0.678 61.491 62.300 -0.218 0.000 0.921 91 V CB 2.741 34.468 31.823 -0.161 0.000 1.009 91 V HN -0.189 nan 8.190 nan 0.000 0.426 92 V N 3.870 123.538 119.914 -0.411 0.000 2.483 92 V HA 0.676 4.796 4.120 0.000 0.000 0.295 92 V C 0.416 176.302 176.094 -0.347 0.000 1.035 92 V CA -0.558 61.403 62.300 -0.565 0.000 0.896 92 V CB 1.689 32.937 31.823 -0.959 0.000 0.986 92 V HN 0.989 nan 8.190 nan 0.000 0.447 93 A N 3.175 125.846 122.820 -0.248 0.000 2.506 93 A HA 0.507 4.828 4.320 0.000 0.000 0.320 93 A C 0.182 177.738 177.584 -0.047 0.000 1.424 93 A CA -0.286 51.697 52.037 -0.090 0.000 1.044 93 A CB -0.084 18.911 19.000 -0.008 0.000 1.140 93 A HN 0.819 nan 8.150 nan 0.000 0.538 94 E N 2.708 122.893 120.200 -0.024 0.000 1.932 94 E HA 0.445 4.796 4.350 0.000 0.000 0.275 94 E C 0.424 177.137 176.600 0.187 0.000 1.159 94 E CA 0.429 56.892 56.400 0.105 0.000 0.905 94 E CB 0.292 30.086 29.700 0.158 0.000 1.059 94 E HN 0.517 nan 8.360 nan 0.000 0.400 95 A N 3.418 126.364 122.820 0.211 0.000 2.594 95 A HA 0.094 4.414 4.320 0.000 0.000 0.287 95 A C 1.428 179.131 177.584 0.199 0.000 1.227 95 A CA 0.298 52.454 52.037 0.199 0.000 0.952 95 A CB -0.234 18.877 19.000 0.184 0.000 1.161 95 A HN 0.587 nan 8.150 nan 0.000 0.524 96 T N -4.278 110.426 114.554 0.250 0.000 3.067 96 T HA 0.302 4.652 4.350 0.000 0.000 0.261 96 T C 1.618 176.369 174.700 0.085 0.000 1.110 96 T CA 1.352 63.568 62.100 0.193 0.000 1.113 96 T CB -0.216 68.816 68.868 0.273 0.000 0.917 96 T HN 1.637 nan 8.240 nan 0.000 0.499 97 G N 1.008 109.867 108.800 0.098 0.000 2.168 97 G HA2 -0.246 3.714 3.960 0.000 0.000 0.263 97 G HA3 -0.246 3.714 3.960 0.000 0.000 0.263 97 G C 0.665 175.524 174.900 -0.069 0.000 0.977 97 G CA 0.584 45.705 45.100 0.035 0.000 0.659 97 G HN 0.567 nan 8.290 nan 0.000 0.533 98 L N -1.472 119.610 121.223 -0.235 0.000 2.357 98 L HA 0.371 4.712 4.340 0.000 0.000 0.211 98 L C 0.833 177.359 176.870 -0.573 0.000 1.075 98 L CA 0.377 54.891 54.840 -0.544 0.000 0.830 98 L CB 0.089 41.557 42.059 -0.985 0.000 0.996 98 L HN 0.208 nan 8.230 nan 0.000 0.467 99 F N 0.451 120.457 119.950 0.093 0.000 2.344 99 F HA 0.310 4.837 4.527 0.000 0.000 0.344 99 F C 0.674 176.532 175.800 0.097 0.000 1.140 99 F CA -0.263 57.792 58.000 0.092 0.000 1.256 99 F CB -0.045 39.020 39.000 0.110 0.000 1.573 99 F HN -0.138 nan 8.300 nan 0.000 0.547 100 L N 1.263 122.587 121.223 0.170 0.000 2.685 100 L HA 0.177 4.517 4.340 0.000 0.000 0.233 100 L C 0.716 177.657 176.870 0.117 0.000 1.173 100 L CA -0.025 54.897 54.840 0.136 0.000 0.961 100 L CB -0.418 41.691 42.059 0.084 0.000 1.217 100 L HN 0.524 nan 8.230 nan 0.000 0.478 101 T N -6.131 108.504 114.554 0.135 0.000 2.942 101 T HA 0.166 4.516 4.350 0.000 0.000 0.289 101 T C 0.707 175.476 174.700 0.114 0.000 1.044 101 T CA -0.719 61.444 62.100 0.105 0.000 1.023 101 T CB 2.564 71.487 68.868 0.091 0.000 1.123 101 T HN -0.005 nan 8.240 nan 0.000 0.512 102 D N 0.020 120.473 120.400 0.088 0.000 2.097 102 D HA -0.153 4.488 4.640 0.000 0.000 0.197 102 D C 1.573 177.922 176.300 0.081 0.000 0.984 102 D CA 1.129 55.180 54.000 0.084 0.000 0.826 102 D CB 0.094 40.934 40.800 0.066 0.000 0.973 102 D HN 0.745 nan 8.370 nan 0.000 0.460 103 E N -0.321 119.922 120.200 0.072 0.000 2.045 103 E HA -0.249 4.101 4.350 0.000 0.000 0.212 103 E C 2.184 178.829 176.600 0.074 0.000 1.039 103 E CA 2.583 59.022 56.400 0.065 0.000 0.860 103 E CB -0.269 29.468 29.700 0.061 0.000 0.776 103 E HN 0.462 nan 8.360 nan 0.000 0.467 104 T N -1.135 113.487 114.554 0.113 0.000 2.708 104 T HA -0.060 4.290 4.350 0.000 0.000 0.266 104 T C 2.047 176.802 174.700 0.091 0.000 1.037 104 T CA 1.714 63.908 62.100 0.155 0.000 1.146 104 T CB -0.379 68.678 68.868 0.315 0.000 0.865 104 T HN 0.217 nan 8.240 nan 0.000 0.435 105 A N 1.633 124.542 122.820 0.147 0.000 1.933 105 A HA -0.003 4.317 4.320 0.000 0.000 0.218 105 A C 2.511 180.158 177.584 0.106 0.000 1.175 105 A CA 1.717 53.848 52.037 0.156 0.000 0.628 105 A CB -0.885 18.232 19.000 0.195 0.000 0.814 105 A HN 0.558 nan 8.150 nan 0.000 0.444 106 R N 0.071 120.615 120.500 0.073 0.000 2.159 106 R HA -0.133 4.207 4.340 0.000 0.000 0.237 106 R C 1.722 178.042 176.300 0.033 0.000 1.131 106 R CA 1.552 57.688 56.100 0.061 0.000 0.982 106 R CB -0.243 30.086 30.300 0.049 0.000 0.868 106 R HN 0.544 nan 8.270 nan 0.000 0.453 107 K N -0.855 119.517 120.400 -0.047 0.000 2.442 107 K HA -0.184 4.136 4.320 0.000 0.000 0.200 107 K C 1.464 178.012 176.600 -0.087 0.000 1.045 107 K CA 0.935 57.154 56.287 -0.113 0.000 0.937 107 K CB -0.106 32.251 32.500 -0.238 0.000 0.757 107 K HN 0.404 nan 8.250 nan 0.000 0.474 108 H N 0.494 119.596 119.070 0.053 0.000 2.384 108 H HA 0.044 4.600 4.556 0.000 0.000 0.300 108 H C 2.108 177.522 175.328 0.142 0.000 1.057 108 H CA 1.029 57.175 56.048 0.163 0.000 1.370 108 H CB 0.163 29.948 29.762 0.039 0.000 1.417 108 H HN 0.146 nan 8.280 nan 0.000 0.527 109 I N 0.100 120.779 120.570 0.182 0.000 2.142 109 I HA -0.193 3.977 4.170 0.000 0.000 0.240 109 I C 2.227 178.410 176.117 0.109 0.000 1.078 109 I CA 1.284 62.649 61.300 0.108 0.000 1.343 109 I CB -1.281 36.760 38.000 0.068 0.000 1.046 109 I HN 0.041 nan 8.210 nan 0.000 0.405 110 T N 1.591 116.196 114.554 0.086 0.000 2.721 110 T HA -0.177 4.173 4.350 0.000 0.000 0.268 110 T C 1.808 176.557 174.700 0.081 0.000 1.038 110 T CA 1.817 63.953 62.100 0.060 0.000 1.145 110 T CB -0.332 68.554 68.868 0.029 0.000 0.858 110 T HN 0.561 nan 8.240 nan 0.000 0.459 111 A N -0.021 122.883 122.820 0.139 0.000 2.235 111 A HA 0.497 4.817 4.320 0.000 0.000 0.208 111 A C 1.840 179.562 177.584 0.229 0.000 1.172 111 A CA 0.944 53.079 52.037 0.162 0.000 0.786 111 A CB -0.620 18.495 19.000 0.190 0.000 0.804 111 A HN 0.753 nan 8.150 nan 0.000 0.479 112 G N -2.809 106.111 108.800 0.200 0.000 2.192 112 G HA2 0.201 4.161 3.960 0.000 0.000 0.193 112 G HA3 0.201 4.161 3.960 0.000 0.000 0.193 112 G C 0.256 175.249 174.900 0.155 0.000 0.999 112 G CA 0.010 45.213 45.100 0.171 0.000 0.659 112 G HN 1.480 nan 8.290 nan 0.000 0.503 113 A N -0.285 122.620 122.820 0.142 0.000 2.303 113 A HA 0.860 5.181 4.320 0.000 0.000 0.317 113 A C 1.017 178.594 177.584 -0.011 0.000 1.149 113 A CA 0.493 52.525 52.037 -0.009 0.000 0.822 113 A CB 1.059 19.933 19.000 -0.210 0.000 1.131 113 A HN 0.133 nan 8.150 nan 0.000 0.493 114 K N 0.420 120.794 120.400 -0.045 0.000 2.005 114 K HA 0.088 4.408 4.320 0.000 0.000 0.206 114 K C 0.168 176.750 176.600 -0.030 0.000 1.044 114 K CA 1.520 57.790 56.287 -0.028 0.000 0.942 114 K CB -0.070 32.410 32.500 -0.033 0.000 0.727 114 K HN 0.701 nan 8.250 nan 0.000 0.439 115 K N -0.800 119.561 120.400 -0.065 0.000 2.444 115 K HA 0.548 4.868 4.320 0.000 0.000 0.252 115 K C -1.525 175.011 176.600 -0.107 0.000 0.993 115 K CA -0.900 55.354 56.287 -0.055 0.000 0.847 115 K CB 2.930 35.404 32.500 -0.043 0.000 1.340 115 K HN -0.280 nan 8.250 nan 0.000 0.446 116 V N 1.567 121.437 119.914 -0.073 0.000 2.577 116 V HA 0.430 4.550 4.120 0.000 0.000 0.303 116 V C -0.730 175.331 176.094 -0.054 0.000 1.042 116 V CA -0.858 61.379 62.300 -0.105 0.000 0.872 116 V CB 1.571 33.367 31.823 -0.045 0.000 0.998 116 V HN 0.590 nan 8.190 nan 0.000 0.423 120 G N 1.360 110.323 108.800 0.272 0.000 2.523 120 G HA2 0.715 4.675 3.960 0.000 0.000 0.291 120 G HA3 0.715 4.675 3.960 0.000 0.000 0.291 120 G C -3.245 171.744 174.900 0.147 0.000 1.450 120 G CA -0.888 44.314 45.100 0.171 0.000 0.790 120 G HN 0.119 nan 8.290 nan 0.000 0.496 121 P HA 0.246 nan 4.420 nan 0.000 0.335 121 P C 0.003 177.339 177.300 0.059 0.000 1.379 121 P CA 0.382 63.525 63.100 0.072 0.000 0.794 121 P CB 1.046 32.773 31.700 0.045 0.000 1.849 122 K N -1.674 118.750 120.400 0.040 0.000 2.529 122 K HA 0.117 4.437 4.320 0.000 0.000 0.215 122 K C 0.380 176.995 176.600 0.025 0.000 1.286 122 K CA 0.122 56.426 56.287 0.028 0.000 0.997 122 K CB 0.353 32.870 32.500 0.029 0.000 1.063 122 K HN 0.473 nan 8.250 nan 0.000 0.590 123 D N 0.117 120.535 120.400 0.030 0.000 2.489 123 D HA 0.007 4.647 4.640 0.000 0.000 0.232 123 D C 0.303 176.613 176.300 0.017 0.000 1.230 123 D CA -0.305 53.710 54.000 0.025 0.000 1.101 123 D CB -0.417 40.404 40.800 0.035 0.000 1.198 123 D HN -0.142 nan 8.370 nan 0.000 0.611 124 N N -1.540 117.170 118.700 0.017 0.000 2.273 124 N HA 0.177 4.917 4.740 0.000 0.000 0.231 124 N C -0.665 174.850 175.510 0.007 0.000 1.134 124 N CA -0.369 52.685 53.050 0.006 0.000 0.856 124 N CB 0.218 38.709 38.487 0.007 0.000 1.068 124 N HN 0.168 nan 8.380 nan 0.000 0.510 125 T N 3.198 117.764 114.554 0.020 0.000 2.934 125 T HA 0.088 4.438 4.350 0.000 0.000 0.306 125 T C -1.859 172.835 174.700 -0.009 0.000 1.042 125 T CA -0.646 61.472 62.100 0.031 0.000 1.145 125 T CB 0.622 69.523 68.868 0.055 0.000 0.982 125 T HN 0.205 nan 8.240 nan 0.000 0.544 129 V N 3.413 123.580 119.914 0.421 0.000 2.407 129 V HA 0.346 4.466 4.120 0.000 0.000 0.291 129 V C 0.126 176.167 176.094 -0.088 0.000 1.018 129 V CA -1.191 61.211 62.300 0.171 0.000 0.842 129 V CB 1.705 33.566 31.823 0.064 0.000 0.996 129 V HN 0.600 nan 8.190 nan 0.000 0.426 130 K N 2.692 122.673 120.400 -0.697 0.000 2.511 130 K HA 0.148 4.469 4.320 0.000 0.000 0.280 130 K C 1.328 177.639 176.600 -0.482 0.000 1.008 130 K CA 1.354 56.916 56.287 -1.209 0.000 1.050 130 K CB 0.420 32.229 32.500 -1.152 0.000 0.889 130 K HN 1.205 nan 8.250 nan 0.000 0.484 131 G N 2.055 110.640 108.800 -0.358 0.000 2.199 131 G HA2 -0.334 3.626 3.960 0.000 0.000 0.254 131 G HA3 -0.334 3.626 3.960 0.000 0.000 0.254 131 G C 0.611 175.457 174.900 -0.090 0.000 0.982 131 G CA 0.681 45.676 45.100 -0.175 0.000 0.632 131 G HN 0.733 nan 8.290 nan 0.000 0.529 132 A N 0.122 122.908 122.820 -0.056 0.000 1.995 132 A HA 0.527 4.847 4.320 0.000 0.000 0.200 132 A C 1.410 179.037 177.584 0.071 0.000 1.566 132 A CA 1.576 53.617 52.037 0.006 0.000 0.895 132 A CB 0.179 19.184 19.000 0.010 0.000 1.046 132 A HN 1.228 nan 8.150 nan 0.000 0.523 133 N N -1.674 117.124 118.700 0.162 0.000 2.261 133 N HA 0.087 4.827 4.740 0.000 0.000 0.241 133 N C 0.143 175.893 175.510 0.399 0.000 1.374 133 N CA -0.189 53.008 53.050 0.246 0.000 0.802 133 N CB -0.467 38.160 38.487 0.233 0.000 1.339 133 N HN 0.055 nan 8.380 nan 0.000 0.498 134 F N 3.071 123.045 119.950 0.040 0.000 2.126 134 F HA -0.137 4.390 4.527 0.000 0.000 0.299 134 F C 2.117 177.869 175.800 -0.081 0.000 1.096 134 F CA 1.882 59.798 58.000 -0.142 0.000 1.255 134 F CB -0.313 38.441 39.000 -0.409 0.000 0.997 134 F HN 0.215 nan 8.300 nan 0.000 0.479 135 D N -0.517 119.993 120.400 0.183 0.000 2.403 135 D HA -0.175 4.466 4.640 0.000 0.000 0.227 135 D C 1.403 177.811 176.300 0.179 0.000 0.995 135 D CA 0.696 54.804 54.000 0.180 0.000 0.928 135 D CB -0.327 40.547 40.800 0.124 0.000 0.887 135 D HN 0.118 nan 8.370 nan 0.000 0.529 136 K N -0.395 120.136 120.400 0.218 0.000 2.387 136 K HA 0.075 4.395 4.320 0.000 0.000 0.198 136 K C -0.399 176.354 176.600 0.256 0.000 1.022 136 K CA -0.507 55.922 56.287 0.235 0.000 1.128 136 K CB -0.675 32.002 32.500 0.297 0.000 0.853 136 K HN 0.177 nan 8.250 nan 0.000 0.523 137 Y N 0.957 121.206 120.300 -0.086 0.000 2.544 137 Y HA 0.301 4.851 4.550 0.000 0.000 0.330 137 Y C 0.102 175.911 175.900 -0.151 0.000 1.136 137 Y CA -1.109 56.762 58.100 -0.382 0.000 1.417 137 Y CB -0.006 38.113 38.460 -0.568 0.000 1.229 137 Y HN 0.110 nan 8.280 nan 0.000 0.532 141 Q N 1.307 121.066 119.800 -0.069 0.000 2.375 141 Q HA 0.199 4.539 4.340 0.000 0.000 0.344 141 Q C 0.999 177.134 176.000 0.225 0.000 1.169 141 Q CA 1.465 57.379 55.803 0.186 0.000 1.035 141 Q CB 0.698 29.627 28.738 0.318 0.000 1.222 141 Q HN 0.507 nan 8.270 nan 0.000 0.412 142 D N 0.246 120.722 120.400 0.126 0.000 2.369 142 D HA 0.091 4.731 4.640 0.000 0.000 0.211 142 D C -0.222 176.117 176.300 0.065 0.000 1.077 142 D CA 0.288 54.337 54.000 0.081 0.000 0.842 142 D CB 0.527 41.356 40.800 0.048 0.000 0.947 142 D HN 0.215 nan 8.370 nan 0.000 0.509 143 I N 1.763 122.390 120.570 0.095 0.000 2.534 143 I HA 0.319 4.489 4.170 0.000 0.000 0.286 143 I C -0.290 175.902 176.117 0.125 0.000 1.094 143 I CA -1.180 60.172 61.300 0.087 0.000 1.055 143 I CB 1.523 39.576 38.000 0.088 0.000 1.225 143 I HN -0.091 nan 8.210 nan 0.000 0.435 144 V N 2.487 122.465 119.914 0.107 0.000 3.167 144 V HA 0.875 4.995 4.120 0.000 0.000 0.310 144 V C -0.502 175.666 176.094 0.123 0.000 1.207 144 V CA -0.722 61.677 62.300 0.165 0.000 1.059 144 V CB 2.109 34.061 31.823 0.215 0.000 1.079 144 V HN 0.700 nan 8.190 nan 0.000 0.446 145 S N 0.136 115.918 115.700 0.136 0.000 2.536 145 S HA 0.539 5.009 4.470 0.000 0.000 0.298 145 S C -0.087 174.598 174.600 0.142 0.000 1.083 145 S CA -0.402 57.867 58.200 0.116 0.000 0.995 145 S CB 1.584 64.832 63.200 0.080 0.000 1.058 145 S HN 1.002 nan 8.310 nan 0.000 0.488 146 N N 2.310 121.101 118.700 0.153 0.000 2.279 146 N HA 0.481 5.221 4.740 0.000 0.000 0.226 146 N C 0.518 176.162 175.510 0.223 0.000 1.126 146 N CA 0.717 53.846 53.050 0.133 0.000 0.846 146 N CB 0.078 38.522 38.487 -0.071 0.000 1.050 146 N HN 0.961 nan 8.380 nan 0.000 0.502 147 A N -0.501 122.452 122.820 0.221 0.000 5.699 147 A HA -0.195 4.125 4.320 0.000 0.000 0.280 147 A C 0.259 178.032 177.584 0.315 0.000 2.071 147 A CA 0.825 52.987 52.037 0.209 0.000 0.714 147 A CB -2.097 16.994 19.000 0.153 0.000 1.162 147 A HN 0.875 nan 8.150 nan 0.000 0.363 148 S N -1.709 114.129 115.700 0.229 0.000 2.638 148 S HA 0.530 5.000 4.470 0.000 0.000 0.302 148 S C 1.281 175.951 174.600 0.115 0.000 1.096 148 S CA 0.370 58.606 58.200 0.060 0.000 0.953 148 S CB 1.042 64.251 63.200 0.014 0.000 1.107 148 S HN 2.437 nan 8.310 nan 0.000 0.503 149 C N 0.345 119.598 119.300 -0.077 0.000 2.401 149 C HA -0.043 4.418 4.460 0.000 0.000 0.276 149 C C 2.437 177.454 174.990 0.045 0.000 1.233 149 C CA 1.507 60.624 59.018 0.164 0.000 1.753 149 C CB -2.314 25.544 27.740 0.197 0.000 2.029 149 C HN 0.905 nan 8.230 nan 0.000 0.478 150 T N 1.221 115.794 114.554 0.030 0.000 2.777 150 T HA -0.097 4.253 4.350 0.000 0.000 0.266 150 T C 1.882 176.455 174.700 -0.212 0.000 1.040 150 T CA 2.268 64.245 62.100 -0.205 0.000 1.141 150 T CB -0.616 68.287 68.868 0.057 0.000 0.868 150 T HN 0.720 nan 8.240 nan 0.000 0.444 151 T N 2.397 116.914 114.554 -0.061 0.000 2.788 151 T HA -0.073 4.277 4.350 0.000 0.000 0.268 151 T C 1.934 176.600 174.700 -0.057 0.000 1.044 151 T CA 0.743 62.819 62.100 -0.041 0.000 1.139 151 T CB -0.290 68.589 68.868 0.018 0.000 0.867 151 T HN 0.360 nan 8.240 nan 0.000 0.454 152 N N 0.312 118.996 118.700 -0.028 0.000 2.381 152 N HA -0.077 4.664 4.740 0.000 0.000 0.182 152 N C 2.050 177.484 175.510 -0.126 0.000 1.025 152 N CA 0.743 53.775 53.050 -0.030 0.000 0.888 152 N CB -0.196 38.336 38.487 0.075 0.000 0.965 152 N HN 0.406 nan 8.380 nan 0.000 0.438 153 C N 0.044 119.171 119.300 -0.288 0.000 2.538 153 C HA 0.134 4.594 4.460 0.000 0.000 0.281 153 C C 2.640 177.495 174.990 -0.224 0.000 1.320 153 C CA -0.056 58.741 59.018 -0.368 0.000 1.714 153 C CB -1.027 26.147 27.740 -0.943 0.000 2.095 153 C HN 0.365 nan 8.230 nan 0.000 0.497 154 L N 2.122 123.217 121.223 -0.213 0.000 2.109 154 L HA 0.196 4.536 4.340 0.000 0.000 0.207 154 L C 2.557 179.386 176.870 -0.067 0.000 1.086 154 L CA 2.408 57.178 54.840 -0.116 0.000 0.760 154 L CB -0.888 41.112 42.059 -0.099 0.000 0.910 154 L HN 0.370 nan 8.230 nan 0.000 0.437 155 A N 0.475 123.256 122.820 -0.064 0.000 1.841 155 A HA -0.105 4.215 4.320 0.000 0.000 0.216 155 A C 0.171 177.732 177.584 -0.037 0.000 1.199 155 A CA 2.047 54.061 52.037 -0.039 0.000 0.621 155 A CB -2.156 16.826 19.000 -0.029 0.000 0.835 155 A HN 0.445 nan 8.150 nan 0.000 0.445 156 P HA -0.153 nan 4.420 nan 0.000 0.215 156 P C 1.729 179.010 177.300 -0.032 0.000 1.157 156 P CA 1.101 64.173 63.100 -0.046 0.000 0.868 156 P CB -0.133 31.533 31.700 -0.057 0.000 0.788 157 L N -0.094 121.118 121.223 -0.019 0.000 2.017 157 L HA -0.109 4.231 4.340 0.000 0.000 0.208 157 L C 2.248 179.120 176.870 0.004 0.000 1.073 157 L CA 2.252 57.096 54.840 0.006 0.000 0.745 157 L CB -1.616 40.472 42.059 0.048 0.000 0.894 157 L HN -0.105 nan 8.230 nan 0.000 0.432 158 A N -0.768 122.052 122.820 -0.000 0.000 2.019 158 A HA -0.257 4.063 4.320 0.000 0.000 0.219 158 A C 2.413 179.998 177.584 0.001 0.000 1.164 158 A CA 1.946 53.987 52.037 0.006 0.000 0.644 158 A CB -0.599 18.400 19.000 -0.002 0.000 0.805 158 A HN 0.563 nan 8.150 nan 0.000 0.449 159 K N -0.167 120.225 120.400 -0.014 0.000 1.973 159 K HA -0.105 4.215 4.320 0.000 0.000 0.210 159 K C 1.988 178.564 176.600 -0.039 0.000 1.045 159 K CA 1.704 57.977 56.287 -0.024 0.000 0.937 159 K CB -0.473 32.010 32.500 -0.029 0.000 0.721 159 K HN 0.328 nan 8.250 nan 0.000 0.438 160 V N 1.153 121.036 119.914 -0.051 0.000 2.380 160 V HA -0.220 3.900 4.120 0.000 0.000 0.251 160 V C 1.984 178.032 176.094 -0.076 0.000 1.063 160 V CA 1.608 63.860 62.300 -0.081 0.000 1.055 160 V CB -0.453 31.316 31.823 -0.090 0.000 0.657 160 V HN 0.306 nan 8.190 nan 0.000 0.455 161 I N 1.279 121.851 120.570 0.002 0.000 2.202 161 I HA -0.139 4.031 4.170 0.000 0.000 0.242 161 I C 2.488 178.652 176.117 0.078 0.000 1.091 161 I CA 2.277 63.650 61.300 0.122 0.000 1.368 161 I CB -1.954 36.131 38.000 0.141 0.000 1.058 161 I HN 0.516 nan 8.210 nan 0.000 0.410 162 N N 1.446 120.162 118.700 0.025 0.000 2.058 162 N HA -0.211 4.529 4.740 0.000 0.000 0.191 162 N C 1.428 176.906 175.510 -0.053 0.000 1.037 162 N CA 1.767 54.822 53.050 0.009 0.000 0.848 162 N CB -0.109 38.380 38.487 0.004 0.000 1.021 162 N HN 0.170 nan 8.380 nan 0.000 0.422 163 D N -0.343 120.005 120.400 -0.087 0.000 2.182 163 D HA -0.121 4.519 4.640 0.000 0.000 0.201 163 D C 1.335 177.499 176.300 -0.226 0.000 0.986 163 D CA 0.848 54.773 54.000 -0.125 0.000 0.847 163 D CB -0.249 40.483 40.800 -0.113 0.000 0.942 163 D HN 0.454 nan 8.370 nan 0.000 0.467 164 N N -0.978 117.485 118.700 -0.395 0.000 2.349 164 N HA 0.007 4.747 4.740 0.000 0.000 0.180 164 N C 1.043 176.018 175.510 -0.891 0.000 1.024 164 N CA 0.553 53.135 53.050 -0.780 0.000 0.869 164 N CB 0.183 37.895 38.487 -1.292 0.000 1.022 164 N HN 0.200 nan 8.380 nan 0.000 0.433 165 F N 0.043 119.980 119.950 -0.023 0.000 2.746 165 F HA 0.402 4.929 4.527 0.000 0.000 0.313 165 F C 0.989 176.789 175.800 -0.001 0.000 1.095 165 F CA -0.272 57.722 58.000 -0.010 0.000 1.224 165 F CB 0.195 39.191 39.000 -0.007 0.000 1.060 165 F HN -0.129 nan 8.300 nan 0.000 0.584 166 G N 2.345 111.202 108.800 0.095 0.000 3.396 166 G HA2 -0.233 3.727 3.960 0.000 0.000 0.682 166 G HA3 -0.233 3.727 3.960 0.000 0.000 0.682 166 G C -0.664 174.295 174.900 0.097 0.000 0.924 166 G CA -0.842 44.301 45.100 0.072 0.000 0.770 166 G HN 0.252 nan 8.290 nan 0.000 0.484 167 I N 3.496 124.109 120.570 0.071 0.000 2.301 167 I HA 0.214 4.384 4.170 0.000 0.000 0.292 167 I C 1.824 177.975 176.117 0.056 0.000 1.046 167 I CA -0.684 60.657 61.300 0.068 0.000 1.282 167 I CB 0.830 38.861 38.000 0.052 0.000 1.409 167 I HN 0.539 nan 8.210 nan 0.000 0.484 168 I N 5.362 125.971 120.570 0.065 0.000 2.286 168 I HA -0.121 4.049 4.170 0.000 0.000 0.245 168 I C 0.781 176.930 176.117 0.053 0.000 1.104 168 I CA 1.109 62.444 61.300 0.057 0.000 1.397 168 I CB 0.031 38.071 38.000 0.066 0.000 1.072 168 I HN 0.685 nan 8.210 nan 0.000 0.417 169 E N -0.447 119.790 120.200 0.061 0.000 2.389 169 E HA 0.548 4.898 4.350 0.000 0.000 0.281 169 E C -0.969 175.665 176.600 0.057 0.000 1.072 169 E CA -0.915 55.518 56.400 0.055 0.000 0.845 169 E CB 1.236 30.971 29.700 0.059 0.000 1.239 169 E HN -0.005 nan 8.360 nan 0.000 0.434 170 G N 1.051 109.874 108.800 0.039 0.000 2.703 170 G HA2 0.576 4.536 3.960 0.000 0.000 0.294 170 G HA3 0.576 4.536 3.960 0.000 0.000 0.294 170 G C -1.498 173.411 174.900 0.014 0.000 1.451 170 G CA -0.725 44.389 45.100 0.022 0.000 0.869 170 G HN 0.392 nan 8.290 nan 0.000 0.516 174 T N 2.295 116.900 114.554 0.086 0.000 2.809 174 T HA 0.558 4.908 4.350 0.000 0.000 0.284 174 T C -0.374 174.422 174.700 0.161 0.000 0.992 174 T CA -0.437 61.736 62.100 0.122 0.000 0.957 174 T CB 0.510 69.498 68.868 0.200 0.000 0.942 174 T HN 0.395 nan 8.240 nan 0.000 0.439 175 V N 7.583 127.554 119.914 0.095 0.000 2.313 175 V HA 0.235 4.356 4.120 0.000 0.000 0.252 175 V C 0.699 176.835 176.094 0.070 0.000 1.112 175 V CA -0.662 61.707 62.300 0.114 0.000 0.984 175 V CB -0.569 31.271 31.823 0.029 0.000 1.157 175 V HN 0.804 nan 8.190 nan 0.000 0.493 176 H N 3.469 122.578 119.070 0.064 0.000 2.548 176 H HA 0.556 5.112 4.556 0.000 0.000 0.331 176 H C 0.373 175.713 175.328 0.021 0.000 1.093 176 H CA 0.187 56.252 56.048 0.029 0.000 1.367 176 H CB 1.810 31.602 29.762 0.050 0.000 1.455 176 H HN 0.703 nan 8.280 nan 0.000 0.519 177 A N 3.642 126.527 122.820 0.109 0.000 2.327 177 A HA 0.191 4.511 4.320 0.000 0.000 0.255 177 A C 0.358 178.056 177.584 0.191 0.000 1.099 177 A CA -0.335 51.767 52.037 0.110 0.000 0.801 177 A CB 0.081 19.095 19.000 0.023 0.000 1.062 177 A HN 0.746 nan 8.150 nan 0.000 0.496 178 T N 1.439 116.056 114.554 0.105 0.000 2.901 178 T HA 0.445 4.795 4.350 0.000 0.000 0.301 178 T C 0.756 175.501 174.700 0.075 0.000 1.012 178 T CA 0.704 62.851 62.100 0.080 0.000 1.135 178 T CB 0.192 69.090 68.868 0.049 0.000 0.936 178 T HN 0.950 nan 8.240 nan 0.000 0.539 179 T N -0.598 113.986 114.554 0.051 0.000 2.938 179 T HA 0.666 5.016 4.350 0.000 0.000 0.285 179 T C 1.523 176.238 174.700 0.026 0.000 1.028 179 T CA -0.500 61.623 62.100 0.039 0.000 1.005 179 T CB 1.307 70.182 68.868 0.012 0.000 1.157 179 T HN 0.418 nan 8.240 nan 0.000 0.550 180 A N 0.439 123.274 122.820 0.025 0.000 2.121 180 A HA 0.076 4.396 4.320 0.000 0.000 0.218 180 A C 2.255 179.852 177.584 0.021 0.000 1.154 180 A CA 1.599 53.652 52.037 0.025 0.000 0.679 180 A CB -1.452 17.565 19.000 0.028 0.000 0.795 180 A HN 1.095 nan 8.150 nan 0.000 0.458 181 T N -2.301 112.260 114.554 0.012 0.000 3.148 181 T HA 0.143 4.494 4.350 0.000 0.000 0.253 181 T C 0.652 175.360 174.700 0.013 0.000 1.134 181 T CA 0.098 62.205 62.100 0.011 0.000 1.051 181 T CB -0.232 68.635 68.868 -0.002 0.000 0.959 181 T HN 0.568 nan 8.240 nan 0.000 0.525 182 Q N 0.397 120.206 119.800 0.015 0.000 2.195 182 Q HA 0.603 4.944 4.340 0.000 0.000 0.250 182 Q C -0.909 175.104 176.000 0.020 0.000 0.988 182 Q CA -1.017 54.797 55.803 0.017 0.000 0.911 182 Q CB 1.211 29.960 28.738 0.017 0.000 1.258 182 Q HN 0.111 nan 8.270 nan 0.000 0.475 183 K N -0.081 120.330 120.400 0.019 0.000 2.118 183 K HA 0.197 4.517 4.320 0.000 0.000 0.254 183 K C 0.780 177.389 176.600 0.015 0.000 0.961 183 K CA -0.154 56.143 56.287 0.016 0.000 0.876 183 K CB 1.216 33.722 32.500 0.009 0.000 1.077 183 K HN 0.677 nan 8.250 nan 0.000 0.440 184 T N -2.243 112.319 114.554 0.014 0.000 2.942 184 T HA 0.039 4.389 4.350 0.000 0.000 0.265 184 T C 0.818 175.523 174.700 0.008 0.000 1.062 184 T CA 0.575 62.683 62.100 0.013 0.000 1.139 184 T CB -0.338 68.538 68.868 0.014 0.000 0.883 184 T HN 0.316 nan 8.240 nan 0.000 0.468 185 V N -2.036 117.880 119.914 0.004 0.000 3.159 185 V HA 0.542 4.662 4.120 0.000 0.000 0.308 185 V C -1.623 174.466 176.094 -0.008 0.000 1.190 185 V CA -1.716 60.582 62.300 -0.002 0.000 1.037 185 V CB 1.447 33.267 31.823 -0.004 0.000 1.060 185 V HN -0.113 nan 8.190 nan 0.000 0.437 186 D N 2.027 122.418 120.400 -0.015 0.000 2.536 186 D HA 0.450 5.090 4.640 0.000 0.000 0.260 186 D C 0.470 176.746 176.300 -0.039 0.000 1.270 186 D CA 1.902 55.885 54.000 -0.028 0.000 0.934 186 D CB 0.388 41.166 40.800 -0.036 0.000 1.129 186 D HN 1.117 nan 8.370 nan 0.000 0.533 187 G N 2.065 110.840 108.800 -0.042 0.000 3.022 187 G HA2 0.647 4.607 3.960 0.000 0.000 0.284 187 G HA3 0.647 4.607 3.960 0.000 0.000 0.284 187 G C -2.806 172.049 174.900 -0.075 0.000 1.375 187 G CA -1.056 44.015 45.100 -0.048 0.000 0.902 187 G HN 0.227 nan 8.290 nan 0.000 0.538 188 P HA 0.364 nan 4.420 nan 0.000 0.282 188 P C -0.646 176.640 177.300 -0.024 0.000 1.262 188 P CA -0.062 62.975 63.100 -0.106 0.000 0.773 188 P CB 1.745 33.420 31.700 -0.041 0.000 0.879 189 S N 1.956 117.625 115.700 -0.052 0.000 2.593 189 S HA 0.116 4.587 4.470 0.000 0.000 0.178 189 S C 1.132 175.834 174.600 0.171 0.000 1.114 189 S CA -0.453 57.794 58.200 0.078 0.000 1.199 189 S CB -0.669 62.575 63.200 0.073 0.000 1.564 189 S HN 0.409 nan 8.310 nan 0.000 0.407 190 H N 1.873 121.031 119.070 0.148 0.000 2.278 190 H HA -0.206 4.350 4.556 0.000 0.000 0.287 190 H C 1.414 176.923 175.328 0.303 0.000 1.107 190 H CA 2.318 58.517 56.048 0.251 0.000 1.192 190 H CB -0.021 29.829 29.762 0.146 0.000 1.346 190 H HN 0.465 nan 8.280 nan 0.000 0.478 191 K N 0.193 120.765 120.400 0.287 0.000 2.439 191 K HA -0.044 4.276 4.320 0.000 0.000 0.197 191 K C 0.235 176.890 176.600 0.091 0.000 1.041 191 K CA 0.859 57.230 56.287 0.141 0.000 0.970 191 K CB 0.354 32.905 32.500 0.084 0.000 0.773 191 K HN 0.149 nan 8.250 nan 0.000 0.479 192 D N -0.959 119.541 120.400 0.167 0.000 2.364 192 D HA 0.058 4.699 4.640 0.000 0.000 0.251 192 D C -0.089 176.360 176.300 0.248 0.000 1.282 192 D CA -0.588 53.488 54.000 0.126 0.000 0.927 192 D CB 0.080 40.922 40.800 0.070 0.000 1.267 192 D HN -0.116 nan 8.370 nan 0.000 0.531 193 W N 2.490 123.778 121.300 -0.021 0.000 2.332 193 W HA -0.081 4.579 4.660 0.000 0.000 0.321 193 W C 2.090 178.594 176.519 -0.024 0.000 1.219 193 W CA 0.686 58.011 57.345 -0.033 0.000 1.277 193 W CB -0.658 28.783 29.460 -0.032 0.000 1.161 193 W HN 0.407 nan 8.180 nan 0.000 0.476 194 R N -0.735 119.902 120.500 0.228 0.000 2.096 194 R HA -0.142 4.198 4.340 0.000 0.000 0.240 194 R C 2.243 178.595 176.300 0.086 0.000 1.139 194 R CA 1.642 57.819 56.100 0.127 0.000 0.952 194 R CB -1.484 28.869 30.300 0.088 0.000 0.854 194 R HN 0.260 nan 8.270 nan 0.000 0.436 195 G N -0.324 108.522 108.800 0.077 0.000 2.807 195 G HA2 -0.059 3.901 3.960 0.000 0.000 0.207 195 G HA3 -0.059 3.901 3.960 0.000 0.000 0.207 195 G C 1.060 175.986 174.900 0.043 0.000 1.151 195 G CA 0.550 45.680 45.100 0.049 0.000 0.800 195 G HN 0.454 nan 8.290 nan 0.000 0.523 196 G N -0.116 108.711 108.800 0.045 0.000 2.833 196 G HA2 0.093 4.053 3.960 0.000 0.000 0.210 196 G HA3 0.093 4.053 3.960 0.000 0.000 0.210 196 G C 0.963 175.863 174.900 0.000 0.000 1.139 196 G CA -0.535 44.573 45.100 0.014 0.000 0.771 196 G HN 0.201 nan 8.290 nan 0.000 0.535 197 R N 0.886 121.393 120.500 0.012 0.000 2.738 197 R HA 0.233 4.573 4.340 0.000 0.000 0.268 197 R C 0.845 177.152 176.300 0.012 0.000 1.062 197 R CA -0.275 55.830 56.100 0.007 0.000 1.158 197 R CB -0.285 30.028 30.300 0.021 0.000 1.046 197 R HN 0.086 nan 8.270 nan 0.000 0.493 198 G N 0.502 109.306 108.800 0.007 0.000 2.097 198 G HA2 0.084 4.044 3.960 0.000 0.000 0.256 198 G HA3 0.084 4.044 3.960 0.000 0.000 0.256 198 G C 1.051 175.962 174.900 0.018 0.000 1.082 198 G CA 0.374 45.480 45.100 0.009 0.000 0.956 198 G HN 0.694 nan 8.290 nan 0.000 0.420 199 A N 2.569 125.401 122.820 0.020 0.000 1.969 199 A HA -0.016 4.304 4.320 0.000 0.000 0.218 199 A C 2.611 180.211 177.584 0.026 0.000 1.169 199 A CA 2.049 54.102 52.037 0.026 0.000 0.635 199 A CB -0.249 18.767 19.000 0.026 0.000 0.810 199 A HN 1.335 nan 8.150 nan 0.000 0.445 200 S N -1.027 114.685 115.700 0.020 0.000 2.558 200 S HA -0.000 4.470 4.470 0.000 0.000 0.217 200 S C 1.424 176.032 174.600 0.014 0.000 0.975 200 S CA 0.719 58.929 58.200 0.017 0.000 0.912 200 S CB -0.138 63.070 63.200 0.012 0.000 0.776 200 S HN 0.701 nan 8.310 nan 0.000 0.526 201 Q N 0.454 120.262 119.800 0.014 0.000 2.353 201 Q HA 0.363 4.703 4.340 0.000 0.000 0.240 201 Q C 0.016 176.024 176.000 0.014 0.000 0.868 201 Q CA -0.033 55.777 55.803 0.011 0.000 0.944 201 Q CB 0.264 29.006 28.738 0.008 0.000 1.104 201 Q HN 0.453 nan 8.270 nan 0.000 0.531 202 N N 0.719 119.432 118.700 0.022 0.000 2.471 202 N HA 0.455 5.196 4.740 0.000 0.000 0.288 202 N C -0.917 174.617 175.510 0.040 0.000 1.220 202 N CA -0.537 52.531 53.050 0.030 0.000 0.893 202 N CB 1.962 40.472 38.487 0.038 0.000 1.256 202 N HN -0.036 nan 8.380 nan 0.000 0.534 203 I N 1.902 122.500 120.570 0.046 0.000 2.354 203 I HA 0.370 4.540 4.170 0.000 0.000 0.286 203 I C -0.445 175.752 176.117 0.132 0.000 1.007 203 I CA -0.433 60.906 61.300 0.065 0.000 1.167 203 I CB 0.907 38.900 38.000 -0.011 0.000 1.320 203 I HN 0.241 nan 8.210 nan 0.000 0.458 204 I N 8.585 129.254 120.570 0.166 0.000 2.354 204 I HA 0.316 4.486 4.170 0.000 0.000 0.286 204 I C -2.324 173.904 176.117 0.184 0.000 1.007 204 I CA -2.070 59.322 61.300 0.155 0.000 1.167 204 I CB 1.433 39.488 38.000 0.091 0.000 1.320 204 I HN 0.208 nan 8.210 nan 0.000 0.458 205 P HA 0.128 nan 4.420 nan 0.000 0.264 205 P C -0.447 176.807 177.300 -0.075 0.000 1.193 205 P CA 0.337 63.417 63.100 -0.033 0.000 0.763 205 P CB 0.888 32.574 31.700 -0.025 0.000 0.810 206 S N 0.716 116.324 115.700 -0.154 0.000 2.851 206 S HA 0.727 5.198 4.470 0.000 0.000 0.317 206 S C -0.553 173.968 174.600 -0.132 0.000 1.144 206 S CA -0.488 57.649 58.200 -0.106 0.000 0.862 206 S CB 1.122 64.273 63.200 -0.082 0.000 1.259 206 S HN 0.518 nan 8.310 nan 0.000 0.564 207 S N -0.216 115.425 115.700 -0.097 0.000 2.648 207 S HA 0.816 5.286 4.470 0.000 0.000 0.305 207 S C -0.734 173.823 174.600 -0.071 0.000 1.094 207 S CA -0.608 57.540 58.200 -0.085 0.000 0.983 207 S CB 1.648 64.807 63.200 -0.068 0.000 1.101 207 S HN 0.580 nan 8.310 nan 0.000 0.514 208 T N -0.273 114.251 114.554 -0.050 0.000 2.893 208 T HA 0.599 4.949 4.350 0.000 0.000 0.293 208 T C 0.909 175.599 174.700 -0.016 0.000 1.027 208 T CA -0.164 61.921 62.100 -0.024 0.000 0.988 208 T CB 1.130 70.006 68.868 0.013 0.000 1.043 208 T HN 0.969 nan 8.240 nan 0.000 0.461 209 G N 1.487 110.283 108.800 -0.007 0.000 3.155 209 G HA2 0.394 4.354 3.960 0.000 0.000 0.213 209 G HA3 0.394 4.354 3.960 0.000 0.000 0.213 209 G C 0.890 175.794 174.900 0.006 0.000 1.196 209 G CA 0.405 45.503 45.100 -0.003 0.000 0.846 209 G HN 0.850 nan 8.290 nan 0.000 0.516 210 A N -0.666 122.157 122.820 0.004 0.000 2.456 210 A HA 0.734 5.054 4.320 0.000 0.000 0.237 210 A C 2.218 179.795 177.584 -0.011 0.000 1.217 210 A CA 1.192 53.228 52.037 -0.002 0.000 0.962 210 A CB -0.027 18.967 19.000 -0.010 0.000 1.079 210 A HN 0.494 nan 8.150 nan 0.000 0.536 211 A N 1.929 124.742 122.820 -0.012 0.000 1.912 211 A HA -0.263 4.057 4.320 0.000 0.000 0.217 211 A C 1.730 179.306 177.584 -0.014 0.000 1.309 211 A CA 2.291 54.318 52.037 -0.016 0.000 0.726 211 A CB -0.603 18.385 19.000 -0.021 0.000 0.840 211 A HN 0.493 nan 8.150 nan 0.000 0.473 212 K N -0.317 120.075 120.400 -0.013 0.000 2.358 212 K HA 0.563 4.883 4.320 0.000 0.000 0.200 212 K C 1.543 178.136 176.600 -0.012 0.000 1.030 212 K CA 0.560 56.840 56.287 -0.011 0.000 1.097 212 K CB 0.188 32.681 32.500 -0.011 0.000 0.862 212 K HN 0.402 nan 8.250 nan 0.000 0.534 213 A N 1.448 124.262 122.820 -0.011 0.000 2.024 213 A HA -0.132 4.188 4.320 0.000 0.000 0.220 213 A C 2.231 179.808 177.584 -0.012 0.000 1.164 213 A CA 1.612 53.643 52.037 -0.010 0.000 0.643 213 A CB -0.564 18.436 19.000 -0.001 0.000 0.806 213 A HN 0.225 nan 8.150 nan 0.000 0.451 214 V N -0.187 119.721 119.914 -0.012 0.000 2.667 214 V HA 0.006 4.127 4.120 0.000 0.000 0.252 214 V C 2.146 178.234 176.094 -0.011 0.000 1.065 214 V CA 2.199 64.492 62.300 -0.012 0.000 1.083 214 V CB -0.830 30.985 31.823 -0.015 0.000 0.692 214 V HN 0.465 nan 8.190 nan 0.000 0.468 215 G N -0.369 108.424 108.800 -0.011 0.000 2.498 215 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 215 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 215 G C 1.591 176.484 174.900 -0.013 0.000 1.119 215 G CA 0.825 45.920 45.100 -0.009 0.000 0.766 215 G HN 0.565 nan 8.290 nan 0.000 0.552 216 K N -0.431 119.957 120.400 -0.021 0.000 2.121 216 K HA 0.171 4.491 4.320 0.000 0.000 0.203 216 K C 2.435 179.010 176.600 -0.043 0.000 1.041 216 K CA 0.275 56.542 56.287 -0.034 0.000 0.969 216 K CB -0.351 32.121 32.500 -0.046 0.000 0.799 216 K HN 0.110 nan 8.250 nan 0.000 0.456 217 V N 1.698 121.588 119.914 -0.040 0.000 2.407 217 V HA -0.115 4.005 4.120 0.000 0.000 0.248 217 V C 0.978 177.074 176.094 0.004 0.000 1.055 217 V CA 1.320 63.603 62.300 -0.029 0.000 1.049 217 V CB -0.032 31.788 31.823 -0.005 0.000 0.662 217 V HN 0.193 nan 8.190 nan 0.000 0.455 218 L N 1.531 122.755 121.223 0.001 0.000 2.445 218 L HA 0.294 4.634 4.340 0.000 0.000 0.252 218 L C -1.413 175.459 176.870 0.003 0.000 1.105 218 L CA -1.227 53.617 54.840 0.008 0.000 0.943 218 L CB 1.668 43.729 42.059 0.004 0.000 1.277 218 L HN 0.126 nan 8.230 nan 0.000 0.465 219 P HA -0.231 nan 4.420 nan 0.000 0.216 219 P C 1.111 178.414 177.300 0.004 0.000 1.150 219 P CA 1.304 64.405 63.100 0.003 0.000 0.837 219 P CB 0.196 31.899 31.700 0.005 0.000 0.786 220 E N 0.601 120.805 120.200 0.006 0.000 2.219 220 E HA -0.172 4.178 4.350 0.000 0.000 0.198 220 E C 1.640 178.244 176.600 0.006 0.000 0.998 220 E CA 1.084 57.487 56.400 0.006 0.000 0.818 220 E CB -1.113 28.590 29.700 0.004 0.000 0.741 220 E HN 0.351 nan 8.360 nan 0.000 0.477 221 L N 1.348 122.574 121.223 0.005 0.000 2.741 221 L HA 0.165 4.505 4.340 0.000 0.000 0.237 221 L C 0.917 177.790 176.870 0.004 0.000 1.178 221 L CA -0.388 54.456 54.840 0.006 0.000 0.973 221 L CB -0.288 41.775 42.059 0.005 0.000 1.255 221 L HN 0.069 nan 8.230 nan 0.000 0.498 222 N N 0.758 119.459 118.700 0.003 0.000 2.454 222 N HA 0.007 4.747 4.740 0.000 0.000 0.260 222 N C 1.229 176.741 175.510 0.003 0.000 1.218 222 N CA 0.920 53.970 53.050 0.001 0.000 0.904 222 N CB 0.659 39.145 38.487 -0.001 0.000 1.065 222 N HN 0.321 nan 8.380 nan 0.000 0.462 223 G N 2.914 111.715 108.800 0.001 0.000 2.196 223 G HA2 -0.300 3.660 3.960 0.000 0.000 0.268 223 G HA3 -0.300 3.660 3.960 0.000 0.000 0.268 223 G C 0.757 175.661 174.900 0.006 0.000 0.975 223 G CA 0.358 45.460 45.100 0.002 0.000 0.648 223 G HN 0.694 nan 8.290 nan 0.000 0.538 224 K N -0.352 120.053 120.400 0.008 0.000 2.374 224 K HA 0.429 4.749 4.320 0.000 0.000 0.196 224 K C 0.720 177.328 176.600 0.015 0.000 1.023 224 K CA 0.816 57.112 56.287 0.014 0.000 1.103 224 K CB 0.265 32.776 32.500 0.017 0.000 0.848 224 K HN 0.866 nan 8.250 nan 0.000 0.528 225 L N -2.284 118.944 121.223 0.008 0.000 2.735 225 L HA 0.348 4.688 4.340 0.000 0.000 0.258 225 L C -1.088 175.780 176.870 -0.002 0.000 0.920 225 L CA -0.714 54.130 54.840 0.005 0.000 0.958 225 L CB 1.715 43.777 42.059 0.005 0.000 1.499 225 L HN -0.112 nan 8.230 nan 0.000 0.441 226 T N 0.279 114.830 114.554 -0.004 0.000 2.718 226 T HA 1.021 5.371 4.350 0.000 0.000 0.267 226 T C 0.114 174.804 174.700 -0.016 0.000 0.957 226 T CA -0.552 61.541 62.100 -0.012 0.000 1.025 226 T CB 1.912 70.772 68.868 -0.015 0.000 1.355 226 T HN 1.208 nan 8.240 nan 0.000 0.572 230 F N 1.869 121.853 119.950 0.058 0.000 2.646 230 F HA 0.422 4.950 4.527 0.000 0.000 0.364 230 F C 0.587 176.423 175.800 0.061 0.000 1.137 230 F CA -0.494 57.531 58.000 0.041 0.000 1.085 230 F CB 1.580 40.596 39.000 0.027 0.000 1.331 230 F HN 0.532 nan 8.300 nan 0.000 0.472 231 R N 3.099 123.734 120.500 0.226 0.000 2.351 231 R HA 0.385 4.725 4.340 0.000 0.000 0.318 231 R C -0.249 176.136 176.300 0.142 0.000 1.055 231 R CA -0.142 56.055 56.100 0.162 0.000 0.968 231 R CB 0.811 31.162 30.300 0.086 0.000 0.974 231 R HN 0.430 nan 8.270 nan 0.000 0.439 232 V N 0.980 120.968 119.914 0.124 0.000 2.994 232 V HA 0.441 4.561 4.120 0.000 0.000 0.318 232 V C -2.132 174.000 176.094 0.064 0.000 1.085 232 V CA -2.511 59.837 62.300 0.080 0.000 0.998 232 V CB 1.888 33.749 31.823 0.063 0.000 1.063 232 V HN 0.443 nan 8.190 nan 0.000 0.447 233 P HA 0.092 nan 4.420 nan 0.000 0.288 233 P C 0.304 177.622 177.300 0.030 0.000 1.448 233 P CA 0.585 63.705 63.100 0.034 0.000 0.764 233 P CB -1.096 30.617 31.700 0.023 0.000 1.472 234 T N -3.952 110.624 114.554 0.037 0.000 2.929 234 T HA 0.376 4.727 4.350 0.000 0.000 0.284 234 T C -1.756 172.958 174.700 0.023 0.000 1.014 234 T CA -2.293 59.823 62.100 0.027 0.000 1.051 234 T CB 1.784 70.671 68.868 0.033 0.000 1.028 234 T HN -0.159 nan 8.240 nan 0.000 0.485 235 P HA 0.067 nan 4.420 nan 0.000 0.220 235 P C 0.134 177.429 177.300 -0.009 0.000 1.152 235 P CA 0.822 63.919 63.100 -0.006 0.000 0.812 235 P CB 0.102 31.784 31.700 -0.030 0.000 0.792 236 N N -1.481 117.209 118.700 -0.016 0.000 2.823 236 N HA 0.332 5.072 4.740 0.000 0.000 0.251 236 N C -1.652 173.848 175.510 -0.016 0.000 1.392 236 N CA -0.132 52.909 53.050 -0.015 0.000 0.864 236 N CB 1.595 40.062 38.487 -0.034 0.000 1.481 236 N HN -0.093 nan 8.380 nan 0.000 0.508 237 V N -0.319 119.568 119.914 -0.046 0.000 3.411 237 V HA -0.066 4.055 4.120 0.000 0.000 0.484 237 V C -0.851 175.160 176.094 -0.138 0.000 0.682 237 V CA 0.542 62.798 62.300 -0.073 0.000 2.023 237 V CB -2.085 29.780 31.823 0.071 0.000 2.468 237 V HN 0.668 nan 8.190 nan 0.000 0.502 238 S N 3.901 119.294 115.700 -0.512 0.000 2.713 238 S HA 0.991 5.461 4.470 0.000 0.000 0.296 238 S C 0.076 174.416 174.600 -0.434 0.000 1.114 238 S CA -0.278 57.594 58.200 -0.548 0.000 0.997 238 S CB 2.034 64.644 63.200 -0.984 0.000 1.249 238 S HN 2.381 nan 8.310 nan 0.000 0.534 239 V N 1.102 120.849 119.914 -0.279 0.000 2.882 239 V HA 0.566 4.686 4.120 0.000 0.000 0.295 239 V C -1.300 174.746 176.094 -0.081 0.000 1.273 239 V CA -0.735 61.406 62.300 -0.265 0.000 0.949 239 V CB 1.645 32.931 31.823 -0.896 0.000 1.071 239 V HN 0.911 nan 8.190 nan 0.000 0.432 240 V N 3.150 123.047 119.914 -0.028 0.000 2.481 240 V HA 0.782 4.902 4.120 0.000 0.000 0.286 240 V C -0.545 175.472 176.094 -0.129 0.000 1.042 240 V CA 0.015 62.289 62.300 -0.044 0.000 0.928 240 V CB 1.683 33.476 31.823 -0.051 0.000 0.986 240 V HN 1.000 nan 8.190 nan 0.000 0.462 241 D N 4.823 125.170 120.400 -0.088 0.000 2.464 241 D HA 0.360 5.000 4.640 0.000 0.000 0.243 241 D C -0.959 175.304 176.300 -0.061 0.000 1.104 241 D CA -0.299 53.644 54.000 -0.096 0.000 0.883 241 D CB 1.341 42.098 40.800 -0.072 0.000 1.050 241 D HN 0.717 nan 8.370 nan 0.000 0.524 242 L N 3.519 124.704 121.223 -0.062 0.000 2.272 242 L HA 0.531 4.871 4.340 0.000 0.000 0.289 242 L C -0.649 176.175 176.870 -0.076 0.000 1.032 242 L CA -0.061 54.749 54.840 -0.049 0.000 0.810 242 L CB 1.601 43.646 42.059 -0.023 0.000 1.205 242 L HN 0.206 nan 8.230 nan 0.000 0.422 243 T N 5.524 120.018 114.554 -0.100 0.000 2.756 243 T HA 0.658 5.008 4.350 0.000 0.000 0.290 243 T C -0.439 174.145 174.700 -0.193 0.000 0.985 243 T CA -0.465 61.511 62.100 -0.207 0.000 0.955 243 T CB 0.963 69.701 68.868 -0.216 0.000 0.930 243 T HN 0.502 nan 8.240 nan 0.000 0.451 244 V N 1.314 121.085 119.914 -0.237 0.000 3.001 244 V HA 0.710 4.830 4.120 0.000 0.000 0.314 244 V C -0.453 175.601 176.094 -0.065 0.000 1.099 244 V CA -1.415 60.821 62.300 -0.106 0.000 0.989 244 V CB 2.210 34.017 31.823 -0.027 0.000 1.040 244 V HN 0.605 nan 8.190 nan 0.000 0.434 245 R N 2.039 122.594 120.500 0.090 0.000 2.295 245 R HA 0.600 4.940 4.340 0.000 0.000 0.324 245 R C -1.519 174.850 176.300 0.115 0.000 0.968 245 R CA -0.704 55.512 56.100 0.193 0.000 0.837 245 R CB 1.591 32.018 30.300 0.211 0.000 1.133 245 R HN 0.537 nan 8.270 nan 0.000 0.450 246 L N 2.736 124.023 121.223 0.106 0.000 2.325 246 L HA 0.201 4.541 4.340 0.000 0.000 0.279 246 L C 1.486 178.416 176.870 0.101 0.000 1.054 246 L CA -0.030 54.870 54.840 0.100 0.000 0.804 246 L CB 1.387 43.487 42.059 0.069 0.000 1.200 246 L HN 0.552 nan 8.230 nan 0.000 0.436 247 E N 2.509 122.774 120.200 0.108 0.000 2.001 247 E HA -0.065 4.285 4.350 0.000 0.000 0.193 247 E C 0.026 176.683 176.600 0.095 0.000 0.994 247 E CA 1.523 57.976 56.400 0.088 0.000 0.815 247 E CB 0.182 29.928 29.700 0.076 0.000 0.770 247 E HN 0.430 nan 8.360 nan 0.000 0.453 248 K N 0.446 120.926 120.400 0.132 0.000 2.276 248 K HA 0.459 4.779 4.320 0.000 0.000 0.283 248 K C -0.461 176.224 176.600 0.142 0.000 1.044 248 K CA -0.066 56.304 56.287 0.139 0.000 0.944 248 K CB 1.474 34.076 32.500 0.170 0.000 1.012 248 K HN 0.252 nan 8.250 nan 0.000 0.472 249 A N 2.165 125.038 122.820 0.088 0.000 2.498 249 A HA 0.474 4.794 4.320 0.000 0.000 0.239 249 A C -0.282 177.309 177.584 0.013 0.000 1.068 249 A CA 0.080 52.143 52.037 0.043 0.000 0.766 249 A CB 0.165 19.187 19.000 0.037 0.000 1.003 249 A HN 0.735 nan 8.150 nan 0.000 0.497 250 A N 1.802 124.562 122.820 -0.100 0.000 2.517 250 A HA 0.671 4.991 4.320 0.000 0.000 0.297 250 A C 0.026 177.504 177.584 -0.177 0.000 1.050 250 A CA 0.089 51.995 52.037 -0.218 0.000 0.694 250 A CB 0.548 19.083 19.000 -0.776 0.000 1.277 250 A HN 1.880 nan 8.150 nan 0.000 0.400 251 T N -0.424 114.077 114.554 -0.090 0.000 2.828 251 T HA 0.311 4.661 4.350 0.000 0.000 0.290 251 T C 0.957 175.649 174.700 -0.013 0.000 1.019 251 T CA 0.234 62.327 62.100 -0.012 0.000 1.031 251 T CB 0.311 69.195 68.868 0.027 0.000 1.001 251 T HN 0.727 nan 8.240 nan 0.000 0.531 252 Y N 1.287 121.564 120.300 -0.037 0.000 2.181 252 Y HA -0.081 4.469 4.550 0.000 0.000 0.288 252 Y C 2.491 178.412 175.900 0.036 0.000 1.146 252 Y CA 1.981 60.079 58.100 -0.003 0.000 1.164 252 Y CB -0.253 38.224 38.460 0.029 0.000 0.982 252 Y HN 0.712 nan 8.280 nan 0.000 0.515 253 E N 0.135 120.390 120.200 0.090 0.000 2.204 253 E HA -0.229 4.121 4.350 0.000 0.000 0.195 253 E C 2.029 178.617 176.600 -0.020 0.000 0.990 253 E CA 1.287 57.716 56.400 0.048 0.000 0.821 253 E CB -0.322 29.427 29.700 0.082 0.000 0.750 253 E HN 0.686 nan 8.360 nan 0.000 0.477 254 Q N -0.070 119.709 119.800 -0.035 0.000 2.083 254 Q HA -0.031 4.309 4.340 0.000 0.000 0.198 254 Q C 2.420 178.411 176.000 -0.014 0.000 0.969 254 Q CA 0.805 56.605 55.803 -0.005 0.000 0.838 254 Q CB -0.068 28.672 28.738 0.003 0.000 0.900 254 Q HN 0.301 nan 8.270 nan 0.000 0.436 255 I N 0.733 121.186 120.570 -0.195 0.000 2.252 255 I HA -0.271 3.899 4.170 0.000 0.000 0.245 255 I C 2.213 178.185 176.117 -0.242 0.000 1.102 255 I CA 1.144 62.313 61.300 -0.218 0.000 1.385 255 I CB -0.113 37.659 38.000 -0.380 0.000 1.064 255 I HN 0.080 nan 8.210 nan 0.000 0.414 256 K N 0.897 121.144 120.400 -0.255 0.000 1.991 256 K HA -0.198 4.122 4.320 0.000 0.000 0.212 256 K C 2.294 178.816 176.600 -0.130 0.000 1.049 256 K CA 1.803 58.056 56.287 -0.056 0.000 0.932 256 K CB -0.436 32.135 32.500 0.117 0.000 0.717 256 K HN 0.310 nan 8.250 nan 0.000 0.441 257 A N 1.245 123.995 122.820 -0.117 0.000 1.917 257 A HA -0.233 4.087 4.320 0.000 0.000 0.219 257 A C 2.334 179.822 177.584 -0.160 0.000 1.182 257 A CA 2.207 54.152 52.037 -0.154 0.000 0.633 257 A CB -0.925 18.031 19.000 -0.073 0.000 0.819 257 A HN 0.411 nan 8.150 nan 0.000 0.448 258 A N -0.491 122.274 122.820 -0.092 0.000 1.902 258 A HA -0.000 4.320 4.320 0.000 0.000 0.217 258 A C 2.421 179.909 177.584 -0.160 0.000 1.181 258 A CA 2.183 54.168 52.037 -0.087 0.000 0.623 258 A CB -1.122 17.900 19.000 0.037 0.000 0.818 258 A HN 1.243 nan 8.150 nan 0.000 0.443 259 V N -0.231 119.541 119.914 -0.238 0.000 2.488 259 V HA -0.141 3.980 4.120 0.000 0.000 0.246 259 V C 2.266 178.240 176.094 -0.199 0.000 1.046 259 V CA 2.698 64.841 62.300 -0.262 0.000 1.053 259 V CB -0.675 30.822 31.823 -0.543 0.000 0.679 259 V HN 0.581 nan 8.190 nan 0.000 0.458 260 K N 1.263 121.455 120.400 -0.347 0.000 2.063 260 K HA -0.064 4.256 4.320 0.000 0.000 0.208 260 K C 2.110 178.543 176.600 -0.278 0.000 1.048 260 K CA 2.125 58.083 56.287 -0.549 0.000 0.928 260 K CB -0.804 31.017 32.500 -1.133 0.000 0.713 260 K HN 0.592 nan 8.250 nan 0.000 0.442 261 A N 0.842 123.526 122.820 -0.226 0.000 1.877 261 A HA -0.072 4.248 4.320 0.000 0.000 0.216 261 A C 2.448 179.967 177.584 -0.109 0.000 1.186 261 A CA 1.993 53.942 52.037 -0.147 0.000 0.620 261 A CB -1.208 17.715 19.000 -0.128 0.000 0.822 261 A HN 0.503 nan 8.150 nan 0.000 0.443 262 A N -0.140 122.616 122.820 -0.108 0.000 1.902 262 A HA 0.135 4.455 4.320 0.000 0.000 0.217 262 A C 2.483 180.034 177.584 -0.055 0.000 1.181 262 A CA 2.172 54.161 52.037 -0.081 0.000 0.623 262 A CB -1.068 17.881 19.000 -0.085 0.000 0.818 262 A HN 1.170 nan 8.150 nan 0.000 0.443 263 A N -0.962 121.833 122.820 -0.041 0.000 2.070 263 A HA -0.123 4.197 4.320 0.000 0.000 0.220 263 A C 1.852 179.434 177.584 -0.003 0.000 1.159 263 A CA 1.812 53.852 52.037 0.006 0.000 0.656 263 A CB -0.334 18.712 19.000 0.076 0.000 0.800 263 A HN 0.627 nan 8.150 nan 0.000 0.453 264 E N -1.884 118.296 120.200 -0.033 0.000 2.460 264 E HA 0.222 4.573 4.350 0.000 0.000 0.200 264 E C 1.415 177.996 176.600 -0.032 0.000 1.011 264 E CA 0.401 56.783 56.400 -0.030 0.000 0.912 264 E CB 0.350 30.022 29.700 -0.048 0.000 0.953 264 E HN 0.556 nan 8.360 nan 0.000 0.494 265 G N -0.292 108.484 108.800 -0.039 0.000 2.665 265 G HA2 0.099 4.059 3.960 0.000 0.000 0.204 265 G HA3 0.099 4.059 3.960 0.000 0.000 0.204 265 G C 0.092 174.971 174.900 -0.036 0.000 1.883 265 G CA -0.451 44.628 45.100 -0.036 0.000 0.734 265 G HN 0.007 nan 8.290 nan 0.000 0.811 269 G N 1.112 109.909 108.800 -0.005 0.000 2.336 269 G HA2 -0.288 3.672 3.960 0.000 0.000 0.233 269 G HA3 -0.288 3.672 3.960 0.000 0.000 0.233 269 G C 0.459 175.346 174.900 -0.021 0.000 1.053 269 G CA 0.448 45.541 45.100 -0.011 0.000 0.625 269 G HN 0.405 nan 8.290 nan 0.000 0.511 270 V N 0.922 120.813 119.914 -0.040 0.000 2.502 270 V HA 0.439 4.559 4.120 0.000 0.000 0.234 270 V C 1.639 177.726 176.094 -0.011 0.000 1.072 270 V CA 1.086 63.353 62.300 -0.055 0.000 1.094 270 V CB -0.139 31.621 31.823 -0.105 0.000 0.761 270 V HN 0.374 nan 8.190 nan 0.000 0.489 271 L N 0.483 121.703 121.223 -0.005 0.000 2.371 271 L HA 0.600 4.941 4.340 0.000 0.000 0.272 271 L C 0.303 177.218 176.870 0.075 0.000 1.124 271 L CA 0.128 54.987 54.840 0.032 0.000 0.816 271 L CB 1.010 43.076 42.059 0.012 0.000 1.129 271 L HN 0.367 nan 8.230 nan 0.000 0.448 272 G N 2.313 111.190 108.800 0.128 0.000 2.569 272 G HA2 0.475 4.435 3.960 0.000 0.000 0.300 272 G HA3 0.475 4.435 3.960 0.000 0.000 0.300 272 G C -2.358 172.711 174.900 0.281 0.000 1.269 272 G CA -0.318 44.889 45.100 0.179 0.000 0.959 272 G HN 0.496 nan 8.290 nan 0.000 0.478 273 Y N -0.208 120.185 120.300 0.156 0.000 2.457 273 Y HA 0.701 5.251 4.550 0.000 0.000 0.343 273 Y C -0.494 175.528 175.900 0.204 0.000 0.994 273 Y CA -0.617 57.606 58.100 0.206 0.000 1.031 273 Y CB 2.629 41.166 38.460 0.128 0.000 1.246 273 Y HN 0.767 nan 8.280 nan 0.000 0.449 274 T N 4.027 118.397 114.554 -0.306 0.000 2.894 274 T HA 0.383 4.733 4.350 0.000 0.000 0.309 274 T C -0.664 173.871 174.700 -0.274 0.000 1.208 274 T CA -0.440 61.585 62.100 -0.125 0.000 1.016 274 T CB 1.592 70.514 68.868 0.091 0.000 1.192 274 T HN 0.852 nan 8.240 nan 0.000 0.491 275 E N 0.984 121.145 120.200 -0.067 0.000 2.715 275 E HA 0.174 4.524 4.350 0.000 0.000 0.224 275 E C -0.886 175.729 176.600 0.025 0.000 0.962 275 E CA -0.316 56.075 56.400 -0.014 0.000 1.145 275 E CB 0.689 30.436 29.700 0.079 0.000 1.083 275 E HN 0.511 nan 8.360 nan 0.000 0.506 276 D N 1.185 121.599 120.400 0.023 0.000 2.354 276 D HA 0.065 4.705 4.640 0.000 0.000 0.247 276 D C -0.013 176.297 176.300 0.016 0.000 1.138 276 D CA -0.025 53.983 54.000 0.014 0.000 0.958 276 D CB 0.667 41.461 40.800 -0.009 0.000 1.144 276 D HN -0.106 nan 8.370 nan 0.000 0.458 277 D N 1.092 121.492 120.400 0.000 0.000 2.688 277 D HA 0.068 4.708 4.640 0.000 0.000 0.228 277 D C 0.192 176.480 176.300 -0.020 0.000 1.116 277 D CA -0.051 53.952 54.000 0.005 0.000 1.023 277 D CB -0.076 40.724 40.800 -0.002 0.000 1.100 277 D HN 0.120 nan 8.370 nan 0.000 0.487 278 V N -0.918 118.987 119.914 -0.015 0.000 3.003 278 V HA 0.541 4.661 4.120 0.000 0.000 0.305 278 V C 0.575 176.605 176.094 -0.106 0.000 1.078 278 V CA -0.597 61.632 62.300 -0.118 0.000 1.083 278 V CB 1.425 33.157 31.823 -0.152 0.000 1.039 278 V HN 0.109 nan 8.190 nan 0.000 0.481 279 V N -0.027 119.708 119.914 -0.298 0.000 3.156 279 V HA 0.659 4.780 4.120 0.000 0.000 0.311 279 V C 1.462 177.170 176.094 -0.642 0.000 1.208 279 V CA 0.064 62.192 62.300 -0.287 0.000 1.063 279 V CB 0.752 32.500 31.823 -0.124 0.000 1.098 279 V HN 1.342 nan 8.190 nan 0.000 0.452 280 S N 0.633 116.047 115.700 -0.478 0.000 2.365 280 S HA -0.265 4.205 4.470 0.000 0.000 0.225 280 S C 1.840 176.306 174.600 -0.222 0.000 1.039 280 S CA 2.777 60.763 58.200 -0.357 0.000 1.033 280 S CB -1.480 61.773 63.200 0.087 0.000 0.887 280 S HN 1.844 nan 8.310 nan 0.000 0.447 281 T N -1.019 113.421 114.554 -0.190 0.000 2.977 281 T HA -0.053 4.297 4.350 0.000 0.000 0.271 281 T C 1.139 175.684 174.700 -0.259 0.000 1.105 281 T CA 1.313 63.314 62.100 -0.165 0.000 1.116 281 T CB -0.693 68.097 68.868 -0.129 0.000 0.878 281 T HN 0.334 nan 8.240 nan 0.000 0.509 282 D N 0.479 120.603 120.400 -0.459 0.000 2.371 282 D HA 0.069 4.709 4.640 0.000 0.000 0.221 282 D C 0.255 176.014 176.300 -0.902 0.000 0.986 282 D CA 0.523 54.111 54.000 -0.687 0.000 0.899 282 D CB -0.203 40.059 40.800 -0.898 0.000 0.902 282 D HN 0.540 nan 8.370 nan 0.000 0.530 283 F N -0.204 119.607 119.950 -0.232 0.000 2.698 283 F HA 0.189 4.716 4.527 0.000 0.000 0.304 283 F C 0.613 176.386 175.800 -0.046 0.000 1.108 283 F CA -0.919 57.001 58.000 -0.134 0.000 1.263 283 F CB -0.228 38.684 39.000 -0.147 0.000 1.013 283 F HN -0.313 nan 8.300 nan 0.000 0.532 284 N N 1.247 119.964 118.700 0.030 0.000 2.402 284 N HA 0.392 5.132 4.740 0.000 0.000 0.259 284 N C 0.933 176.518 175.510 0.124 0.000 1.167 284 N CA 1.131 54.229 53.050 0.081 0.000 0.949 284 N CB 0.323 38.816 38.487 0.010 0.000 1.212 284 N HN 0.476 nan 8.380 nan 0.000 0.493 285 G N 2.108 111.018 108.800 0.184 0.000 2.184 285 G HA2 -0.238 3.722 3.960 0.000 0.000 0.206 285 G HA3 -0.238 3.722 3.960 0.000 0.000 0.206 285 G C 0.004 174.957 174.900 0.089 0.000 0.995 285 G CA -0.120 45.051 45.100 0.118 0.000 0.651 285 G HN 0.651 nan 8.290 nan 0.000 0.511 286 E N 0.802 121.084 120.200 0.138 0.000 2.417 286 E HA 0.419 4.770 4.350 0.000 0.000 0.261 286 E C 1.392 178.066 176.600 0.123 0.000 1.000 286 E CA 0.589 57.086 56.400 0.161 0.000 0.919 286 E CB 1.113 30.982 29.700 0.283 0.000 0.955 286 E HN 0.217 nan 8.360 nan 0.000 0.455 287 V N 3.855 123.825 119.914 0.092 0.000 2.725 287 V HA -0.074 4.046 4.120 0.000 0.000 0.247 287 V C 0.755 176.889 176.094 0.066 0.000 1.058 287 V CA 0.364 62.701 62.300 0.063 0.000 1.080 287 V CB 0.046 31.889 31.823 0.034 0.000 0.713 287 V HN 0.730 nan 8.190 nan 0.000 0.465 288 C N 1.897 121.248 119.300 0.085 0.000 2.662 288 C HA 0.205 4.665 4.460 0.000 0.000 0.420 288 C C 2.163 177.206 174.990 0.089 0.000 1.314 288 C CA 0.545 59.606 59.018 0.072 0.000 1.963 288 C CB 0.565 28.361 27.740 0.092 0.000 2.686 288 C HN 0.661 nan 8.230 nan 0.000 0.609 289 T N -1.267 113.319 114.554 0.054 0.000 3.107 289 T HA 0.107 4.457 4.350 0.000 0.000 0.249 289 T C 0.394 175.121 174.700 0.045 0.000 1.096 289 T CA 0.164 62.305 62.100 0.068 0.000 1.012 289 T CB 0.059 68.935 68.868 0.013 0.000 0.977 289 T HN 0.608 nan 8.240 nan 0.000 0.527 290 S N 0.566 116.296 115.700 0.051 0.000 2.461 290 S HA 0.442 4.912 4.470 0.000 0.000 0.245 290 S C -1.250 173.398 174.600 0.080 0.000 1.039 290 S CA -0.624 57.602 58.200 0.042 0.000 1.077 290 S CB 0.883 64.084 63.200 0.001 0.000 1.171 290 S HN 0.164 nan 8.310 nan 0.000 0.433 291 V N 5.880 125.833 119.914 0.065 0.000 2.311 291 V HA 0.456 4.576 4.120 0.000 0.000 0.275 291 V C 0.026 176.194 176.094 0.125 0.000 1.022 291 V CA -0.669 61.683 62.300 0.087 0.000 0.830 291 V CB 0.545 32.362 31.823 -0.011 0.000 1.012 291 V HN 0.838 nan 8.190 nan 0.000 0.452 292 F N 4.381 124.345 119.950 0.023 0.000 2.578 292 F HA 0.126 4.653 4.527 0.000 0.000 0.376 292 F C 0.813 176.593 175.800 -0.033 0.000 1.085 292 F CA 0.219 58.216 58.000 -0.006 0.000 1.260 292 F CB 0.499 39.520 39.000 0.035 0.000 1.095 292 F HN 0.514 nan 8.300 nan 0.000 0.573 293 D N 5.920 126.023 120.400 -0.496 0.000 2.493 293 D HA 0.284 4.925 4.640 0.000 0.000 0.235 293 D C 0.831 176.832 176.300 -0.497 0.000 1.117 293 D CA 0.233 54.070 54.000 -0.272 0.000 0.930 293 D CB 1.173 41.949 40.800 -0.041 0.000 1.010 293 D HN 0.737 nan 8.370 nan 0.000 0.514 294 A N 4.714 127.310 122.820 -0.374 0.000 1.869 294 A HA -0.242 4.078 4.320 0.000 0.000 0.218 294 A C 1.981 179.607 177.584 0.070 0.000 1.203 294 A CA 1.344 53.334 52.037 -0.079 0.000 0.638 294 A CB -0.238 18.767 19.000 0.007 0.000 0.831 294 A HN 0.533 nan 8.150 nan 0.000 0.450 295 K N -0.368 120.043 120.400 0.018 0.000 2.280 295 K HA -0.028 4.292 4.320 0.000 0.000 0.202 295 K C 2.133 178.709 176.600 -0.040 0.000 1.047 295 K CA 0.985 57.282 56.287 0.016 0.000 0.942 295 K CB -0.326 32.188 32.500 0.022 0.000 0.739 295 K HN 0.509 nan 8.250 nan 0.000 0.457 296 A N 1.917 124.696 122.820 -0.069 0.000 1.874 296 A HA 0.069 4.389 4.320 0.000 0.000 0.214 296 A C 1.527 179.025 177.584 -0.143 0.000 1.189 296 A CA 0.940 52.920 52.037 -0.095 0.000 0.615 296 A CB -0.860 18.077 19.000 -0.104 0.000 0.830 296 A HN 0.320 nan 8.150 nan 0.000 0.443 297 G N -0.587 108.122 108.800 -0.153 0.000 2.720 297 G HA2 0.390 4.351 3.960 0.000 0.000 0.237 297 G HA3 0.390 4.351 3.960 0.000 0.000 0.237 297 G C -0.313 174.402 174.900 -0.308 0.000 1.239 297 G CA 0.268 45.291 45.100 -0.128 0.000 0.847 297 G HN 0.508 nan 8.290 nan 0.000 0.593 298 I N -0.268 120.148 120.570 -0.257 0.000 2.656 298 I HA 0.574 4.744 4.170 0.000 0.000 0.292 298 I C 0.025 176.024 176.117 -0.196 0.000 1.144 298 I CA -1.058 60.063 61.300 -0.299 0.000 1.038 298 I CB 2.384 40.285 38.000 -0.166 0.000 1.244 298 I HN 0.600 nan 8.210 nan 0.000 0.420 299 A N 4.179 126.885 122.820 -0.189 0.000 2.304 299 A HA 0.640 4.960 4.320 0.000 0.000 0.323 299 A C 0.221 177.807 177.584 0.003 0.000 1.195 299 A CA -0.434 51.585 52.037 -0.032 0.000 0.826 299 A CB 1.259 20.287 19.000 0.048 0.000 1.184 299 A HN 0.838 nan 8.150 nan 0.000 0.496 300 L N 2.216 123.486 121.223 0.079 0.000 2.162 300 L HA 0.215 4.555 4.340 0.000 0.000 0.205 300 L C 0.501 177.430 176.870 0.098 0.000 1.086 300 L CA 2.003 56.917 54.840 0.122 0.000 0.778 300 L CB -0.379 41.850 42.059 0.282 0.000 0.928 300 L HN 0.982 nan 8.230 nan 0.000 0.446 301 N N -4.491 114.280 118.700 0.118 0.000 3.179 301 N HA 0.131 4.872 4.740 0.000 0.000 0.250 301 N C -0.414 175.145 175.510 0.081 0.000 1.507 301 N CA -0.300 52.800 53.050 0.084 0.000 0.883 301 N CB -0.178 38.354 38.487 0.074 0.000 1.435 301 N HN -0.250 nan 8.380 nan 0.000 0.532 302 D N -1.050 119.382 120.400 0.052 0.000 2.403 302 D HA -0.010 4.630 4.640 0.000 0.000 0.227 302 D C -0.212 176.102 176.300 0.023 0.000 0.995 302 D CA 1.137 55.152 54.000 0.025 0.000 0.928 302 D CB -0.496 40.314 40.800 0.016 0.000 0.887 302 D HN 0.557 nan 8.370 nan 0.000 0.529 303 N N -1.342 117.404 118.700 0.076 0.000 2.116 303 N HA 0.123 4.863 4.740 0.000 0.000 0.230 303 N C -0.907 174.727 175.510 0.205 0.000 1.326 303 N CA -0.274 52.835 53.050 0.099 0.000 0.867 303 N CB 1.088 39.629 38.487 0.090 0.000 1.174 303 N HN -0.084 nan 8.380 nan 0.000 0.506 304 F N 1.334 121.285 119.950 0.002 0.000 2.617 304 F HA 0.642 5.169 4.527 0.000 0.000 0.325 304 F C -1.231 174.579 175.800 0.017 0.000 1.179 304 F CA -1.084 56.922 58.000 0.010 0.000 0.965 304 F CB 1.160 40.164 39.000 0.007 0.000 1.232 304 F HN -0.289 nan 8.300 nan 0.000 0.461 305 V N 5.824 125.545 119.914 -0.322 0.000 3.147 305 V HA 0.545 4.665 4.120 0.000 0.000 0.306 305 V C -1.753 174.190 176.094 -0.252 0.000 1.209 305 V CA -0.815 61.368 62.300 -0.195 0.000 1.023 305 V CB 2.421 34.240 31.823 -0.005 0.000 1.059 305 V HN 0.729 nan 8.190 nan 0.000 0.435 306 K N 5.184 125.499 120.400 -0.141 0.000 2.339 306 K HA 0.695 5.015 4.320 0.000 0.000 0.264 306 K C -1.724 174.864 176.600 -0.020 0.000 0.986 306 K CA -0.594 55.622 56.287 -0.118 0.000 0.866 306 K CB 1.222 33.645 32.500 -0.129 0.000 1.103 306 K HN 0.689 nan 8.250 nan 0.000 0.441 307 L N 3.909 125.131 121.223 -0.002 0.000 2.334 307 L HA 0.568 4.908 4.340 0.000 0.000 0.276 307 L C -0.649 176.163 176.870 -0.095 0.000 1.014 307 L CA -1.366 53.498 54.840 0.039 0.000 0.815 307 L CB 1.924 44.114 42.059 0.219 0.000 1.268 307 L HN 0.305 nan 8.230 nan 0.000 0.428 308 V N 1.360 121.121 119.914 -0.255 0.000 2.555 308 V HA 0.607 4.727 4.120 0.000 0.000 0.302 308 V C -0.308 175.549 176.094 -0.395 0.000 1.038 308 V CA -0.346 61.752 62.300 -0.337 0.000 0.887 308 V CB 1.932 33.529 31.823 -0.378 0.000 0.991 308 V HN 0.800 nan 8.190 nan 0.000 0.434 309 S N 3.791 119.280 115.700 -0.352 0.000 2.668 309 S HA 0.577 5.047 4.470 0.000 0.000 0.277 309 S C -1.354 173.094 174.600 -0.254 0.000 1.170 309 S CA -0.624 57.438 58.200 -0.229 0.000 0.994 309 S CB 0.675 63.862 63.200 -0.021 0.000 1.051 309 S HN 0.529 nan 8.310 nan 0.000 0.484 310 W N 3.695 124.858 121.300 -0.228 0.000 2.141 310 W HA 0.636 5.296 4.660 0.000 0.000 0.354 310 W C -0.239 176.244 176.519 -0.059 0.000 1.297 310 W CA 0.024 57.186 57.345 -0.305 0.000 1.380 310 W CB 0.524 29.376 29.460 -1.013 0.000 1.168 310 W HN 0.697 nan 8.180 nan 0.000 0.639 311 Y N -1.117 119.217 120.300 0.056 0.000 2.452 311 Y HA 0.182 4.732 4.550 0.000 0.000 0.323 311 Y C -1.492 174.465 175.900 0.096 0.000 1.244 311 Y CA -1.974 56.152 58.100 0.044 0.000 1.158 311 Y CB 0.259 38.727 38.460 0.014 0.000 1.332 311 Y HN 0.345 nan 8.280 nan 0.000 0.456 312 D N 3.914 124.400 120.400 0.143 0.000 2.441 312 D HA 0.102 4.742 4.640 0.000 0.000 0.221 312 D C 0.497 176.876 176.300 0.132 0.000 1.156 312 D CA -0.100 53.958 54.000 0.097 0.000 0.896 312 D CB 0.497 41.400 40.800 0.172 0.000 1.028 312 D HN 0.756 nan 8.370 nan 0.000 0.509 313 N N 2.975 121.681 118.700 0.009 0.000 2.588 313 N HA -0.177 4.563 4.740 0.000 0.000 0.190 313 N C 0.699 176.309 175.510 0.165 0.000 1.094 313 N CA 0.808 53.936 53.050 0.130 0.000 0.921 313 N CB 0.277 38.774 38.487 0.016 0.000 0.959 313 N HN 0.598 nan 8.380 nan 0.000 0.448 314 E N 0.208 120.510 120.200 0.170 0.000 2.176 314 E HA 0.062 4.412 4.350 0.000 0.000 0.194 314 E C 1.480 178.177 176.600 0.162 0.000 0.947 314 E CA 0.608 57.116 56.400 0.180 0.000 0.960 314 E CB 0.029 29.869 29.700 0.233 0.000 1.002 314 E HN 0.185 nan 8.360 nan 0.000 0.479 315 T N 0.707 115.327 114.554 0.111 0.000 2.708 315 T HA -0.134 4.216 4.350 0.000 0.000 0.266 315 T C 1.819 176.577 174.700 0.096 0.000 1.037 315 T CA 1.321 63.447 62.100 0.042 0.000 1.146 315 T CB -0.623 68.246 68.868 0.003 0.000 0.865 315 T HN 0.314 nan 8.240 nan 0.000 0.435 316 G N -0.030 108.860 108.800 0.150 0.000 2.453 316 G HA2 -0.237 3.724 3.960 0.000 0.000 0.215 316 G HA3 -0.237 3.724 3.960 0.000 0.000 0.215 316 G C 1.355 176.345 174.900 0.150 0.000 1.201 316 G CA 0.782 45.970 45.100 0.146 0.000 0.784 316 G HN 0.495 nan 8.290 nan 0.000 0.545 317 Y N 2.273 122.629 120.300 0.093 0.000 2.053 317 Y HA -0.242 4.309 4.550 0.000 0.000 0.277 317 Y C 3.250 179.190 175.900 0.066 0.000 1.159 317 Y CA 2.248 60.398 58.100 0.083 0.000 1.125 317 Y CB -0.370 38.155 38.460 0.109 0.000 0.969 317 Y HN 0.253 nan 8.280 nan 0.000 0.492 318 S N 0.559 116.386 115.700 0.212 0.000 2.374 318 S HA -0.249 4.221 4.470 0.000 0.000 0.227 318 S C 1.815 176.417 174.600 0.004 0.000 1.037 318 S CA 1.406 59.671 58.200 0.107 0.000 1.024 318 S CB -0.530 62.744 63.200 0.123 0.000 0.861 318 S HN 0.553 nan 8.310 nan 0.000 0.456 319 N N 1.064 119.766 118.700 0.003 0.000 2.084 319 N HA -0.046 4.694 4.740 0.000 0.000 0.190 319 N C 1.438 176.919 175.510 -0.048 0.000 1.030 319 N CA 1.083 54.122 53.050 -0.018 0.000 0.849 319 N CB -0.162 38.319 38.487 -0.008 0.000 1.012 319 N HN 0.201 nan 8.380 nan 0.000 0.423 320 K N 0.578 120.924 120.400 -0.090 0.000 2.439 320 K HA 0.065 4.386 4.320 0.000 0.000 0.197 320 K C 1.813 178.356 176.600 -0.095 0.000 1.041 320 K CA 0.047 56.264 56.287 -0.118 0.000 0.970 320 K CB -0.218 32.172 32.500 -0.184 0.000 0.773 320 K HN -0.004 nan 8.250 nan 0.000 0.479 321 V N 0.490 120.307 119.914 -0.161 0.000 2.323 321 V HA -0.168 3.953 4.120 0.000 0.000 0.244 321 V C 1.982 178.052 176.094 -0.040 0.000 1.041 321 V CA 1.349 63.569 62.300 -0.133 0.000 1.025 321 V CB -0.335 31.409 31.823 -0.131 0.000 0.656 321 V HN 0.210 nan 8.190 nan 0.000 0.451 322 L N -0.151 121.054 121.223 -0.029 0.000 2.131 322 L HA -0.187 4.153 4.340 0.000 0.000 0.210 322 L C 2.276 179.150 176.870 0.007 0.000 1.092 322 L CA 1.385 56.215 54.840 -0.017 0.000 0.759 322 L CB -0.657 41.391 42.059 -0.019 0.000 0.903 322 L HN 0.336 nan 8.230 nan 0.000 0.435 323 D N -0.196 120.226 120.400 0.036 0.000 2.144 323 D HA -0.156 4.484 4.640 0.000 0.000 0.200 323 D C 2.002 178.437 176.300 0.225 0.000 0.978 323 D CA 0.942 55.008 54.000 0.110 0.000 0.833 323 D CB 0.009 40.852 40.800 0.072 0.000 0.961 323 D HN 0.125 nan 8.370 nan 0.000 0.470 324 L N 0.285 121.626 121.223 0.197 0.000 2.240 324 L HA 0.068 4.408 4.340 0.000 0.000 0.211 324 L C 1.869 178.643 176.870 -0.161 0.000 1.106 324 L CA 0.969 55.793 54.840 -0.026 0.000 0.793 324 L CB -0.306 41.752 42.059 -0.002 0.000 0.927 324 L HN -0.048 nan 8.230 nan 0.000 0.446 325 I N -0.463 120.058 120.570 -0.082 0.000 2.193 325 I HA -0.210 3.960 4.170 0.000 0.000 0.240 325 I C 2.491 178.550 176.117 -0.096 0.000 1.084 325 I CA 1.250 62.484 61.300 -0.110 0.000 1.365 325 I CB -0.453 37.499 38.000 -0.080 0.000 1.064 325 I HN 0.270 nan 8.210 nan 0.000 0.410 326 A N -0.632 122.166 122.820 -0.037 0.000 2.076 326 A HA -0.292 4.028 4.320 0.000 0.000 0.220 326 A C 2.071 179.652 177.584 -0.006 0.000 1.160 326 A CA 1.969 53.997 52.037 -0.015 0.000 0.653 326 A CB -0.873 18.138 19.000 0.019 0.000 0.801 326 A HN 0.548 nan 8.150 nan 0.000 0.455 327 H N 0.626 119.606 119.070 -0.150 0.000 2.306 327 H HA 0.026 4.582 4.556 0.000 0.000 0.307 327 H C 1.819 176.990 175.328 -0.262 0.000 1.061 327 H CA 1.670 57.591 56.048 -0.212 0.000 1.359 327 H CB -0.342 29.171 29.762 -0.415 0.000 1.407 327 H HN 0.464 nan 8.280 nan 0.000 0.517 328 I N -1.669 118.599 120.570 -0.504 0.000 2.657 328 I HA -0.112 4.059 4.170 0.000 0.000 0.261 328 I C 1.758 177.795 176.117 -0.133 0.000 1.212 328 I CA 1.467 62.456 61.300 -0.518 0.000 1.453 328 I CB -0.276 37.297 38.000 -0.712 0.000 1.092 328 I HN 0.046 nan 8.210 nan 0.000 0.452 329 S N 0.268 115.877 115.700 -0.151 0.000 2.496 329 S HA 0.084 4.555 4.470 0.000 0.000 0.224 329 S C 1.119 175.671 174.600 -0.080 0.000 0.996 329 S CA 0.011 58.156 58.200 -0.090 0.000 0.927 329 S CB -0.106 63.046 63.200 -0.081 0.000 0.774 329 S HN 0.390 nan 8.310 nan 0.000 0.524 330 K N 0.000 120.332 120.400 -0.114 0.000 2.780 330 K HA 0.000 4.320 4.320 0.000 0.000 0.191 330 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 330 K CB 0.000 32.410 32.500 -0.150 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543