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 3kev_1_A DATA FIRST_RESID 4 DATA SEQUENCE ADKKAILELF QTYKEPLGNY IGAEGLQRLF EDIQVDPSDV VTLVLAWKLK DATA SEQUENCE ASSTXEFSEK EFVEGLANLQ VDSLEKLKRK LSSLRKEIED PSKFRAFYQF DATA SEQUENCE VFQYSKEPSQ RSLPAETAXA LWDVLLRGRF SLLDSWLEFL KNNTHSISRD DATA SEQUENCE TWNLLYDFSQ LXXKDLSDYD XXXAWPVLID DFVKWLKHE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.568 177.584 -0.026 0.000 1.274 4 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 4 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 5 D N 1.664 122.054 120.400 -0.016 0.000 2.342 5 D HA 0.124 4.766 4.640 0.004 0.000 0.260 5 D C 1.014 177.313 176.300 -0.002 0.000 1.278 5 D CA 0.249 54.245 54.000 -0.005 0.000 0.910 5 D CB 0.993 41.794 40.800 0.003 0.000 1.079 5 D HN 0.553 nan 8.370 nan 0.000 0.496 6 K N 3.817 124.215 120.400 -0.004 0.000 2.147 6 K HA -0.168 4.154 4.320 0.004 0.000 0.205 6 K C 1.737 178.351 176.600 0.023 0.000 1.049 6 K CA 0.862 57.150 56.287 0.001 0.000 0.936 6 K CB 0.174 32.669 32.500 -0.008 0.000 0.722 6 K HN 0.298 nan 8.250 nan 0.000 0.446 7 K N 0.164 120.578 120.400 0.022 0.000 2.026 7 K HA -0.152 4.171 4.320 0.004 0.000 0.208 7 K C 1.933 178.563 176.600 0.051 0.000 1.048 7 K CA 1.384 57.691 56.287 0.033 0.000 0.929 7 K CB -0.185 32.329 32.500 0.023 0.000 0.713 7 K HN 0.203 nan 8.250 nan 0.000 0.439 8 A N 1.146 123.993 122.820 0.045 0.000 1.898 8 A HA -0.111 4.212 4.320 0.004 0.000 0.216 8 A C 2.074 179.717 177.584 0.098 0.000 1.181 8 A CA 1.379 53.451 52.037 0.059 0.000 0.620 8 A CB -0.518 18.507 19.000 0.042 0.000 0.819 8 A HN 0.349 nan 8.150 nan 0.000 0.442 9 I N -0.477 120.145 120.570 0.088 0.000 2.226 9 I HA -0.254 3.919 4.170 0.004 0.000 0.245 9 I C 2.321 178.597 176.117 0.265 0.000 1.100 9 I CA 1.107 62.490 61.300 0.138 0.000 1.374 9 I CB -0.297 37.725 38.000 0.037 0.000 1.057 9 I HN 0.272 nan 8.210 nan 0.000 0.413 10 L N 0.606 121.939 121.223 0.184 0.000 2.131 10 L HA -0.206 4.136 4.340 0.004 0.000 0.210 10 L C 2.574 179.580 176.870 0.226 0.000 1.092 10 L CA 1.365 56.334 54.840 0.214 0.000 0.759 10 L CB -0.538 41.590 42.059 0.116 0.000 0.903 10 L HN 0.366 nan 8.230 nan 0.000 0.435 11 E N 0.290 120.584 120.200 0.156 0.000 2.152 11 E HA -0.189 4.163 4.350 0.004 0.000 0.192 11 E C 2.071 178.739 176.600 0.113 0.000 0.983 11 E CA 1.044 57.508 56.400 0.106 0.000 0.818 11 E CB -0.629 29.109 29.700 0.063 0.000 0.758 11 E HN 0.376 nan 8.360 nan 0.000 0.467 12 L N -0.323 121.027 121.223 0.212 0.000 2.046 12 L HA -0.090 4.252 4.340 0.004 0.000 0.208 12 L C 2.438 179.458 176.870 0.250 0.000 1.077 12 L CA 1.400 56.418 54.840 0.296 0.000 0.747 12 L CB -0.518 41.824 42.059 0.472 0.000 0.896 12 L HN 0.141 nan 8.230 nan 0.000 0.432 13 F N 1.073 121.110 119.950 0.145 0.000 2.095 13 F HA -0.292 4.237 4.527 0.003 0.000 0.298 13 F C 2.627 178.355 175.800 -0.120 0.000 1.104 13 F CA 1.678 59.593 58.000 -0.142 0.000 1.232 13 F CB -0.174 38.818 39.000 -0.013 0.000 0.987 13 F HN 0.022 nan 8.300 nan 0.000 0.475 14 Q N 0.001 119.775 119.800 -0.044 0.000 2.135 14 Q HA -0.153 4.190 4.340 0.004 0.000 0.204 14 Q C 2.262 178.088 176.000 -0.290 0.000 0.981 14 Q CA 2.264 57.980 55.803 -0.145 0.000 0.856 14 Q CB -1.208 27.524 28.738 -0.011 0.000 0.902 14 Q HN 0.396 nan 8.270 nan 0.000 0.425 15 T N -0.627 113.727 114.554 -0.333 0.000 2.821 15 T HA -0.121 4.231 4.350 0.004 0.000 0.267 15 T C 0.788 175.048 174.700 -0.732 0.000 1.046 15 T CA 1.325 63.091 62.100 -0.556 0.000 1.139 15 T CB -0.203 68.214 68.868 -0.751 0.000 0.871 15 T HN 0.331 nan 8.240 nan 0.000 0.454 16 Y N 1.451 121.534 120.300 -0.361 0.000 2.444 16 Y HA 0.298 4.851 4.550 0.005 0.000 0.249 16 Y C 0.959 176.546 175.900 -0.522 0.000 1.134 16 Y CA -0.872 56.992 58.100 -0.393 0.000 1.261 16 Y CB -0.053 38.185 38.460 -0.371 0.000 1.143 16 Y HN 0.153 nan 8.280 nan 0.000 0.523 17 K N 0.976 121.001 120.400 -0.626 0.000 2.380 17 K HA 0.063 4.386 4.320 0.004 0.000 0.267 17 K C -0.218 176.097 176.600 -0.475 0.000 0.990 17 K CA -0.324 55.524 56.287 -0.732 0.000 0.946 17 K CB 0.797 32.737 32.500 -0.933 0.000 0.937 17 K HN -0.055 nan 8.250 nan 0.000 0.491 18 E N 2.105 121.977 120.200 -0.546 0.000 2.369 18 E HA 0.055 4.407 4.350 0.004 0.000 0.255 18 E C -1.754 174.679 176.600 -0.277 0.000 1.172 18 E CA -2.550 53.582 56.400 -0.446 0.000 0.932 18 E CB -0.000 29.278 29.700 -0.702 0.000 1.040 18 E HN 0.464 nan 8.360 nan 0.000 0.454 19 P HA -0.116 nan 4.420 nan 0.000 0.218 19 P C 1.555 178.831 177.300 -0.039 0.000 1.148 19 P CA 0.848 63.896 63.100 -0.088 0.000 0.822 19 P CB 0.143 31.811 31.700 -0.054 0.000 0.784 20 L N -1.801 119.424 121.223 0.003 0.000 2.191 20 L HA -0.072 4.270 4.340 0.004 0.000 0.212 20 L C 1.571 178.492 176.870 0.084 0.000 1.103 20 L CA 1.715 56.605 54.840 0.082 0.000 0.769 20 L CB -0.771 41.414 42.059 0.209 0.000 0.908 20 L HN 0.243 nan 8.230 nan 0.000 0.438 21 G N -0.670 108.151 108.800 0.035 0.000 2.232 21 G HA2 -0.309 3.654 3.960 0.004 0.000 0.226 21 G HA3 -0.309 3.654 3.960 0.004 0.000 0.226 21 G C 0.451 175.490 174.900 0.231 0.000 0.996 21 G CA 0.359 45.503 45.100 0.074 0.000 0.626 21 G HN 0.558 nan 8.290 nan 0.000 0.509 22 N N -0.448 118.434 118.700 0.304 0.000 2.200 22 N HA 0.398 5.140 4.740 0.004 0.000 0.224 22 N C 0.091 175.945 175.510 0.574 0.000 1.179 22 N CA 0.380 53.666 53.050 0.394 0.000 0.877 22 N CB 0.050 38.686 38.487 0.247 0.000 1.072 22 N HN 1.045 nan 8.380 nan 0.000 0.519 23 Y N -1.998 118.504 120.300 0.337 0.000 2.624 23 Y HA 0.618 5.171 4.550 0.004 0.000 0.334 23 Y C -1.604 174.355 175.900 0.099 0.000 1.155 23 Y CA -1.809 56.471 58.100 0.300 0.000 1.046 23 Y CB 0.649 39.207 38.460 0.163 0.000 1.316 23 Y HN -0.186 nan 8.280 nan 0.000 0.457 24 I N 2.872 123.461 120.570 0.030 0.000 2.336 24 I HA 0.663 4.836 4.170 0.004 0.000 0.292 24 I C 0.617 176.703 176.117 -0.052 0.000 0.991 24 I CA -0.244 60.932 61.300 -0.207 0.000 1.227 24 I CB 1.272 39.180 38.000 -0.154 0.000 1.366 24 I HN 0.964 nan 8.210 nan 0.000 0.466 25 G N 3.147 111.855 108.800 -0.153 0.000 2.990 25 G HA2 0.522 4.484 3.960 0.004 0.000 0.208 25 G HA3 0.522 4.484 3.960 0.004 0.000 0.208 25 G C 0.837 175.722 174.900 -0.026 0.000 1.334 25 G CA 0.103 45.235 45.100 0.054 0.000 1.024 25 G HN 0.634 nan 8.290 nan 0.000 0.574 26 A N -0.911 121.913 122.820 0.007 0.000 1.933 26 A HA 0.010 4.332 4.320 0.004 0.000 0.218 26 A C 2.099 179.673 177.584 -0.016 0.000 1.175 26 A CA 1.962 53.996 52.037 -0.004 0.000 0.628 26 A CB -0.420 18.584 19.000 0.007 0.000 0.814 26 A HN 0.508 nan 8.150 nan 0.000 0.444 27 E N -0.344 119.838 120.200 -0.030 0.000 2.031 27 E HA -0.147 4.206 4.350 0.004 0.000 0.193 27 E C 2.250 178.824 176.600 -0.044 0.000 0.994 27 E CA 1.362 57.742 56.400 -0.034 0.000 0.800 27 E CB -0.893 28.778 29.700 -0.048 0.000 0.752 27 E HN 0.551 nan 8.360 nan 0.000 0.447 28 G N 1.293 110.044 108.800 -0.082 0.000 2.422 28 G HA2 -0.200 3.763 3.960 0.004 0.000 0.218 28 G HA3 -0.200 3.763 3.960 0.004 0.000 0.218 28 G C 1.776 176.586 174.900 -0.150 0.000 1.146 28 G CA 0.406 45.466 45.100 -0.066 0.000 0.769 28 G HN 0.127 nan 8.290 nan 0.000 0.547 29 L N 0.008 121.117 121.223 -0.189 0.000 2.046 29 L HA -0.136 4.207 4.340 0.004 0.000 0.208 29 L C 3.014 179.728 176.870 -0.259 0.000 1.077 29 L CA 1.560 56.202 54.840 -0.329 0.000 0.747 29 L CB -0.391 41.562 42.059 -0.176 0.000 0.896 29 L HN 0.364 nan 8.230 nan 0.000 0.432 30 Q N 0.410 120.184 119.800 -0.042 0.000 2.084 30 Q HA -0.226 4.116 4.340 0.004 0.000 0.202 30 Q C 2.315 178.330 176.000 0.025 0.000 0.978 30 Q CA 1.515 57.356 55.803 0.065 0.000 0.844 30 Q CB 0.049 28.825 28.738 0.062 0.000 0.898 30 Q HN 0.448 nan 8.270 nan 0.000 0.426 31 R N 0.095 120.591 120.500 -0.007 0.000 2.081 31 R HA -0.146 4.197 4.340 0.004 0.000 0.235 31 R C 2.497 178.780 176.300 -0.028 0.000 1.131 31 R CA 1.186 57.319 56.100 0.055 0.000 0.960 31 R CB -0.507 29.891 30.300 0.164 0.000 0.856 31 R HN 0.274 nan 8.270 nan 0.000 0.436 32 L N 0.490 121.471 121.223 -0.403 0.000 2.012 32 L HA -0.144 4.198 4.340 0.004 0.000 0.210 32 L C 1.886 178.556 176.870 -0.334 0.000 1.073 32 L CA 1.793 56.157 54.840 -0.792 0.000 0.748 32 L CB -0.505 40.844 42.059 -1.183 0.000 0.891 32 L HN -0.041 nan 8.230 nan 0.000 0.431 33 F N 0.296 120.202 119.950 -0.075 0.000 2.186 33 F HA -0.114 4.416 4.527 0.005 0.000 0.299 33 F C 2.623 178.431 175.800 0.013 0.000 1.090 33 F CA 1.369 59.366 58.000 -0.007 0.000 1.307 33 F CB -1.007 38.006 39.000 0.020 0.000 1.019 33 F HN 0.300 nan 8.300 nan 0.000 0.489 34 E N 0.377 120.684 120.200 0.179 0.000 2.085 34 E HA -0.239 4.113 4.350 0.004 0.000 0.194 34 E C 1.539 178.204 176.600 0.108 0.000 0.994 34 E CA 1.691 58.166 56.400 0.126 0.000 0.801 34 E CB -0.075 29.683 29.700 0.097 0.000 0.743 34 E HN 0.233 nan 8.360 nan 0.000 0.453 35 D N 0.124 120.585 120.400 0.101 0.000 2.219 35 D HA -0.111 4.531 4.640 0.004 0.000 0.205 35 D C 1.655 178.015 176.300 0.100 0.000 0.970 35 D CA 1.023 55.087 54.000 0.107 0.000 0.851 35 D CB -0.036 40.854 40.800 0.150 0.000 0.943 35 D HN 0.503 nan 8.370 nan 0.000 0.488 36 I N -2.466 118.171 120.570 0.112 0.000 3.914 36 I HA 0.228 4.400 4.170 0.004 0.000 0.333 36 I C -0.573 175.610 176.117 0.111 0.000 1.449 36 I CA -0.347 61.021 61.300 0.113 0.000 1.135 36 I CB 0.189 38.264 38.000 0.125 0.000 1.073 36 I HN -0.332 nan 8.210 nan 0.000 0.401 37 Q N 0.355 120.218 119.800 0.105 0.000 2.487 37 Q HA -0.107 4.235 4.340 0.004 0.000 0.279 37 Q C -0.697 175.350 176.000 0.079 0.000 1.228 37 Q CA 0.733 56.586 55.803 0.083 0.000 0.873 37 Q CB -2.158 26.618 28.738 0.063 0.000 1.260 37 Q HN 0.545 nan 8.270 nan 0.000 0.471 38 V N 0.579 120.556 119.914 0.104 0.000 2.459 38 V HA 0.339 4.461 4.120 0.004 0.000 0.295 38 V C 0.292 176.397 176.094 0.019 0.000 1.029 38 V CA -0.917 61.408 62.300 0.043 0.000 0.874 38 V CB 1.937 33.773 31.823 0.022 0.000 0.985 38 V HN 0.233 nan 8.190 nan 0.000 0.438 39 D N 6.352 126.742 120.400 -0.015 0.000 2.390 39 D HA 0.159 4.801 4.640 0.004 0.000 0.249 39 D C -1.600 174.651 176.300 -0.080 0.000 1.144 39 D CA -1.764 52.230 54.000 -0.010 0.000 0.880 39 D CB 2.102 42.904 40.800 0.004 0.000 1.182 39 D HN 0.196 nan 8.370 nan 0.000 0.451 40 P HA -0.167 nan 4.420 nan 0.000 0.218 40 P C 1.159 178.430 177.300 -0.048 0.000 1.146 40 P CA 1.355 64.431 63.100 -0.039 0.000 0.820 40 P CB 0.095 31.845 31.700 0.083 0.000 0.778 41 S N -2.650 113.044 115.700 -0.011 0.000 2.527 41 S HA -0.039 4.433 4.470 0.004 0.000 0.222 41 S C 0.961 175.572 174.600 0.018 0.000 0.985 41 S CA -0.089 58.123 58.200 0.020 0.000 0.921 41 S CB -0.913 62.311 63.200 0.040 0.000 0.772 41 S HN 0.050 nan 8.310 nan 0.000 0.529 42 D N 1.745 122.128 120.400 -0.028 0.000 2.488 42 D HA -0.007 4.635 4.640 0.004 0.000 0.238 42 D C 1.275 177.583 176.300 0.013 0.000 1.138 42 D CA 0.184 54.176 54.000 -0.013 0.000 0.873 42 D CB 1.520 42.283 40.800 -0.062 0.000 1.183 42 D HN 0.017 nan 8.370 nan 0.000 0.458 43 V N 4.620 124.583 119.914 0.082 0.000 2.568 43 V HA -0.250 3.873 4.120 0.004 0.000 0.253 43 V C 2.195 178.345 176.094 0.093 0.000 1.072 43 V CA 2.344 64.739 62.300 0.158 0.000 1.084 43 V CB -0.225 31.736 31.823 0.230 0.000 0.676 43 V HN 0.618 nan 8.190 nan 0.000 0.469 44 V N -0.769 119.150 119.914 0.007 0.000 2.759 44 V HA -0.152 3.971 4.120 0.004 0.000 0.256 44 V C 2.504 178.578 176.094 -0.034 0.000 1.080 44 V CA 2.228 64.508 62.300 -0.033 0.000 1.101 44 V CB -1.881 29.921 31.823 -0.035 0.000 0.698 44 V HN 0.749 nan 8.190 nan 0.000 0.477 45 T N -0.850 113.641 114.554 -0.104 0.000 2.821 45 T HA -0.066 4.286 4.350 0.004 0.000 0.267 45 T C 1.878 176.653 174.700 0.124 0.000 1.046 45 T CA 1.791 63.813 62.100 -0.129 0.000 1.139 45 T CB -0.613 68.011 68.868 -0.406 0.000 0.871 45 T HN 0.496 nan 8.240 nan 0.000 0.454 46 L N 0.761 122.083 121.223 0.165 0.000 2.109 46 L HA 0.019 4.362 4.340 0.004 0.000 0.207 46 L C 2.942 180.025 176.870 0.355 0.000 1.086 46 L CA 0.590 55.607 54.840 0.295 0.000 0.760 46 L CB -0.608 41.715 42.059 0.440 0.000 0.910 46 L HN 0.159 nan 8.230 nan 0.000 0.437 47 V N 0.048 120.015 119.914 0.088 0.000 2.407 47 V HA -0.282 3.840 4.120 0.004 0.000 0.248 47 V C 2.417 178.566 176.094 0.091 0.000 1.055 47 V CA 1.571 63.795 62.300 -0.126 0.000 1.049 47 V CB -0.464 31.148 31.823 -0.350 0.000 0.662 47 V HN 0.321 nan 8.190 nan 0.000 0.455 48 L N 1.111 122.397 121.223 0.104 0.000 2.012 48 L HA -0.111 4.232 4.340 0.004 0.000 0.210 48 L C 2.485 179.443 176.870 0.147 0.000 1.073 48 L CA 2.383 57.294 54.840 0.117 0.000 0.748 48 L CB -0.958 41.242 42.059 0.235 0.000 0.891 48 L HN 0.215 nan 8.230 nan 0.000 0.431 49 A N -1.107 121.888 122.820 0.291 0.000 1.908 49 A HA -0.296 4.027 4.320 0.004 0.000 0.218 49 A C 2.133 179.727 177.584 0.017 0.000 1.181 49 A CA 1.850 54.083 52.037 0.326 0.000 0.627 49 A CB -1.557 17.442 19.000 -0.001 0.000 0.818 49 A HN 0.768 nan 8.150 nan 0.000 0.445 50 W N 1.095 122.093 121.300 -0.503 0.000 2.335 50 W HA -0.173 4.487 4.660 0.001 0.000 0.311 50 W C 1.820 177.987 176.519 -0.586 0.000 1.213 50 W CA 2.125 58.757 57.345 -1.189 0.000 1.274 50 W CB -0.094 28.975 29.460 -0.652 0.000 1.148 50 W HN 0.119 nan 8.180 nan 0.000 0.498 51 K N -0.055 120.102 120.400 -0.405 0.000 2.148 51 K HA -0.092 4.230 4.320 0.004 0.000 0.204 51 K C 1.713 178.094 176.600 -0.365 0.000 1.050 51 K CA 0.950 56.926 56.287 -0.518 0.000 0.942 51 K CB -0.905 31.384 32.500 -0.351 0.000 0.724 51 K HN 0.223 nan 8.250 nan 0.000 0.446 52 L N 1.101 122.172 121.223 -0.254 0.000 2.599 52 L HA 0.071 4.414 4.340 0.004 0.000 0.230 52 L C 0.143 176.968 176.870 -0.075 0.000 1.141 52 L CA 0.686 55.403 54.840 -0.205 0.000 0.877 52 L CB -0.604 41.259 42.059 -0.327 0.000 1.009 52 L HN 0.158 nan 8.230 nan 0.000 0.447 53 K N -0.648 119.690 120.400 -0.103 0.000 3.096 53 K HA -0.207 4.116 4.320 0.004 0.000 0.266 53 K C 0.493 177.247 176.600 0.257 0.000 1.043 53 K CA 0.456 56.764 56.287 0.035 0.000 0.758 53 K CB -1.817 30.685 32.500 0.004 0.000 1.260 53 K HN 0.346 nan 8.250 nan 0.000 0.481 54 A N 1.121 124.186 122.820 0.409 0.000 2.511 54 A HA 0.252 4.574 4.320 0.004 0.000 0.242 54 A C 1.259 179.172 177.584 0.549 0.000 1.069 54 A CA 0.503 52.874 52.037 0.556 0.000 0.763 54 A CB 0.328 19.778 19.000 0.750 0.000 1.001 54 A HN 0.522 nan 8.150 nan 0.000 0.498 55 S N 0.758 116.674 115.700 0.361 0.000 2.512 55 S HA 0.287 4.759 4.470 0.004 0.000 0.216 55 S C 0.403 175.062 174.600 0.099 0.000 1.006 55 S CA 0.377 58.707 58.200 0.217 0.000 0.915 55 S CB 0.121 63.406 63.200 0.141 0.000 0.824 55 S HN 0.571 nan 8.310 nan 0.000 0.497 56 S N 1.926 117.687 115.700 0.102 0.000 2.538 56 S HA 0.570 5.042 4.470 0.004 0.000 0.288 56 S C -0.216 174.264 174.600 -0.200 0.000 1.108 56 S CA -0.726 57.429 58.200 -0.075 0.000 0.971 56 S CB 1.825 64.989 63.200 -0.060 0.000 1.041 56 S HN 0.413 nan 8.310 nan 0.000 0.483 60 F N 1.331 121.458 119.950 0.295 0.000 2.539 60 F HA 0.319 4.848 4.527 0.003 0.000 0.318 60 F C 0.630 176.636 175.800 0.343 0.000 1.135 60 F CA -0.902 57.287 58.000 0.315 0.000 0.915 60 F CB 1.922 41.147 39.000 0.375 0.000 1.176 60 F HN 0.413 nan 8.300 nan 0.000 0.440 61 S N 0.962 116.941 115.700 0.465 0.000 2.589 61 S HA 0.106 4.579 4.470 0.004 0.000 0.265 61 S C 1.240 176.016 174.600 0.294 0.000 1.342 61 S CA -0.258 58.156 58.200 0.356 0.000 1.005 61 S CB 0.986 64.313 63.200 0.211 0.000 0.909 61 S HN 0.822 nan 8.310 nan 0.000 0.555 62 E N 0.903 121.161 120.200 0.097 0.000 2.085 62 E HA -0.225 4.127 4.350 0.004 0.000 0.194 62 E C 2.018 178.503 176.600 -0.191 0.000 0.994 62 E CA 1.441 57.581 56.400 -0.433 0.000 0.801 62 E CB -0.164 29.160 29.700 -0.626 0.000 0.743 62 E HN 0.768 nan 8.360 nan 0.000 0.453 63 K N 0.494 120.859 120.400 -0.057 0.000 2.026 63 K HA -0.223 4.099 4.320 0.004 0.000 0.208 63 K C 1.978 178.583 176.600 0.008 0.000 1.048 63 K CA 1.804 58.074 56.287 -0.030 0.000 0.929 63 K CB -0.026 32.471 32.500 -0.006 0.000 0.713 63 K HN 0.123 nan 8.250 nan 0.000 0.439 64 E N -0.301 119.946 120.200 0.078 0.000 2.058 64 E HA -0.216 4.136 4.350 0.004 0.000 0.194 64 E C 1.846 178.451 176.600 0.010 0.000 0.997 64 E CA 1.642 58.088 56.400 0.076 0.000 0.801 64 E CB -0.217 29.608 29.700 0.207 0.000 0.746 64 E HN 0.312 nan 8.360 nan 0.000 0.450 65 F N 0.644 120.553 119.950 -0.068 0.000 2.113 65 F HA -0.195 4.335 4.527 0.005 0.000 0.297 65 F C 2.069 177.799 175.800 -0.117 0.000 1.103 65 F CA 1.096 59.024 58.000 -0.119 0.000 1.248 65 F CB -0.121 38.953 39.000 0.123 0.000 0.999 65 F HN -0.182 nan 8.300 nan 0.000 0.475 66 V N 0.273 120.201 119.914 0.024 0.000 2.323 66 V HA -0.223 3.899 4.120 0.004 0.000 0.244 66 V C 2.181 178.195 176.094 -0.134 0.000 1.041 66 V CA 2.132 64.394 62.300 -0.062 0.000 1.025 66 V CB -0.644 31.153 31.823 -0.043 0.000 0.656 66 V HN 0.304 nan 8.190 nan 0.000 0.451 67 E N 0.396 120.529 120.200 -0.111 0.000 2.150 67 E HA -0.120 4.232 4.350 0.004 0.000 0.193 67 E C 2.291 178.795 176.600 -0.161 0.000 0.985 67 E CA 1.147 57.478 56.400 -0.115 0.000 0.814 67 E CB -0.383 29.266 29.700 -0.085 0.000 0.752 67 E HN 0.646 nan 8.360 nan 0.000 0.466 68 G N 1.198 109.873 108.800 -0.209 0.000 2.404 68 G HA2 -0.222 3.740 3.960 0.004 0.000 0.215 68 G HA3 -0.222 3.740 3.960 0.004 0.000 0.215 68 G C 1.512 176.232 174.900 -0.301 0.000 1.174 68 G CA 0.351 45.293 45.100 -0.263 0.000 0.780 68 G HN 0.049 nan 8.290 nan 0.000 0.537 69 L N 1.338 122.325 121.223 -0.393 0.000 2.083 69 L HA 0.096 4.438 4.340 0.004 0.000 0.209 69 L C 3.257 179.991 176.870 -0.226 0.000 1.083 69 L CA 1.656 56.279 54.840 -0.363 0.000 0.752 69 L CB -0.689 41.074 42.059 -0.493 0.000 0.899 69 L HN 0.279 nan 8.230 nan 0.000 0.433 70 A N -0.483 122.222 122.820 -0.192 0.000 1.902 70 A HA -0.272 4.051 4.320 0.004 0.000 0.217 70 A C 2.202 179.713 177.584 -0.123 0.000 1.181 70 A CA 2.011 53.970 52.037 -0.130 0.000 0.623 70 A CB -0.841 18.096 19.000 -0.104 0.000 0.818 70 A HN 0.514 nan 8.150 nan 0.000 0.443 71 N N -0.329 118.287 118.700 -0.140 0.000 2.309 71 N HA -0.022 4.720 4.740 0.004 0.000 0.182 71 N C 1.230 176.659 175.510 -0.134 0.000 1.018 71 N CA 0.930 53.901 53.050 -0.132 0.000 0.876 71 N CB -0.313 38.085 38.487 -0.147 0.000 0.972 71 N HN 0.468 nan 8.380 nan 0.000 0.434 72 L N 0.069 121.202 121.223 -0.151 0.000 2.591 72 L HA 0.166 4.509 4.340 0.004 0.000 0.228 72 L C 0.181 176.987 176.870 -0.106 0.000 1.133 72 L CA 0.035 54.794 54.840 -0.136 0.000 0.880 72 L CB -0.158 41.807 42.059 -0.157 0.000 1.033 72 L HN 0.180 nan 8.230 nan 0.000 0.450 73 Q N -0.275 119.465 119.800 -0.099 0.000 2.468 73 Q HA -0.168 4.174 4.340 0.004 0.000 0.289 73 Q C -0.590 175.368 176.000 -0.071 0.000 1.299 73 Q CA 0.433 56.190 55.803 -0.076 0.000 0.838 73 Q CB -2.156 26.546 28.738 -0.059 0.000 1.195 73 Q HN 0.251 nan 8.270 nan 0.000 0.456 74 V N 1.789 121.647 119.914 -0.093 0.000 2.417 74 V HA 0.323 4.445 4.120 0.004 0.000 0.291 74 V C 0.494 176.543 176.094 -0.076 0.000 1.024 74 V CA 0.209 62.460 62.300 -0.083 0.000 0.861 74 V CB 1.840 33.597 31.823 -0.110 0.000 0.985 74 V HN 0.357 nan 8.190 nan 0.000 0.436 75 D N 1.664 122.042 120.400 -0.036 0.000 2.712 75 D HA 0.197 4.840 4.640 0.004 0.000 0.300 75 D C -0.022 176.290 176.300 0.020 0.000 1.521 75 D CA 0.025 54.018 54.000 -0.012 0.000 0.790 75 D CB 0.627 41.421 40.800 -0.011 0.000 1.155 75 D HN 0.539 nan 8.370 nan 0.000 0.456 76 S N -1.420 114.295 115.700 0.024 0.000 2.625 76 S HA 0.455 4.927 4.470 0.004 0.000 0.271 76 S C 0.578 175.214 174.600 0.060 0.000 1.161 76 S CA -0.902 57.327 58.200 0.049 0.000 0.820 76 S CB 0.878 64.101 63.200 0.038 0.000 1.137 76 S HN -0.031 nan 8.310 nan 0.000 0.470 77 L N 0.485 121.758 121.223 0.084 0.000 2.056 77 L HA 0.012 4.354 4.340 0.004 0.000 0.207 77 L C 2.802 179.712 176.870 0.066 0.000 1.078 77 L CA 1.849 56.744 54.840 0.092 0.000 0.749 77 L CB -0.540 41.590 42.059 0.117 0.000 0.901 77 L HN 0.904 nan 8.230 nan 0.000 0.433 78 E N 0.807 121.040 120.200 0.055 0.000 2.077 78 E HA -0.217 4.136 4.350 0.004 0.000 0.193 78 E C 2.081 178.700 176.600 0.033 0.000 0.989 78 E CA 1.456 57.882 56.400 0.044 0.000 0.800 78 E CB 0.053 29.775 29.700 0.037 0.000 0.746 78 E HN 0.235 nan 8.360 nan 0.000 0.452 79 K N -0.336 120.078 120.400 0.024 0.000 2.147 79 K HA -0.126 4.197 4.320 0.004 0.000 0.205 79 K C 2.070 178.673 176.600 0.006 0.000 1.049 79 K CA 1.067 57.359 56.287 0.009 0.000 0.936 79 K CB -0.205 32.294 32.500 -0.002 0.000 0.722 79 K HN 0.147 nan 8.250 nan 0.000 0.446 80 L N 1.969 123.200 121.223 0.014 0.000 2.056 80 L HA -0.169 4.173 4.340 0.004 0.000 0.207 80 L C 2.232 179.128 176.870 0.044 0.000 1.078 80 L CA 1.807 56.657 54.840 0.017 0.000 0.749 80 L CB -0.377 41.699 42.059 0.029 0.000 0.901 80 L HN 0.013 nan 8.230 nan 0.000 0.433 81 K N -0.479 119.954 120.400 0.056 0.000 2.032 81 K HA -0.222 4.100 4.320 0.004 0.000 0.209 81 K C 2.260 178.885 176.600 0.042 0.000 1.048 81 K CA 1.743 58.068 56.287 0.063 0.000 0.927 81 K CB -0.115 32.423 32.500 0.063 0.000 0.712 81 K HN 0.344 nan 8.250 nan 0.000 0.441 82 R N 0.329 120.846 120.500 0.029 0.000 2.092 82 R HA -0.114 4.228 4.340 0.004 0.000 0.231 82 R C 2.358 178.664 176.300 0.010 0.000 1.119 82 R CA 1.342 57.453 56.100 0.018 0.000 0.970 82 R CB -0.183 30.125 30.300 0.013 0.000 0.864 82 R HN 0.045 nan 8.270 nan 0.000 0.440 83 K N 1.500 121.902 120.400 0.004 0.000 2.097 83 K HA -0.092 4.230 4.320 0.004 0.000 0.206 83 K C 1.830 178.430 176.600 -0.000 0.000 1.049 83 K CA 1.328 57.609 56.287 -0.009 0.000 0.933 83 K CB -0.339 32.145 32.500 -0.027 0.000 0.717 83 K HN 0.106 nan 8.250 nan 0.000 0.442 84 L N 0.177 121.411 121.223 0.018 0.000 2.042 84 L HA -0.188 4.154 4.340 0.004 0.000 0.210 84 L C 2.544 179.421 176.870 0.012 0.000 1.076 84 L CA 1.666 56.519 54.840 0.021 0.000 0.749 84 L CB -0.859 41.227 42.059 0.045 0.000 0.893 84 L HN 0.321 nan 8.230 nan 0.000 0.432 85 S N -0.539 115.170 115.700 0.016 0.000 2.370 85 S HA -0.212 4.260 4.470 0.004 0.000 0.226 85 S C 2.204 176.810 174.600 0.010 0.000 1.033 85 S CA 1.951 60.160 58.200 0.014 0.000 1.011 85 S CB -0.128 63.082 63.200 0.016 0.000 0.852 85 S HN 0.420 nan 8.310 nan 0.000 0.457 86 S N 1.638 117.341 115.700 0.006 0.000 2.356 86 S HA 0.034 4.507 4.470 0.004 0.000 0.223 86 S C 1.820 176.422 174.600 0.004 0.000 1.032 86 S CA 1.441 59.643 58.200 0.003 0.000 1.005 86 S CB -0.630 62.567 63.200 -0.004 0.000 0.867 86 S HN 0.503 nan 8.310 nan 0.000 0.449 87 L N 1.117 122.338 121.223 -0.004 0.000 2.089 87 L HA -0.199 4.144 4.340 0.004 0.000 0.213 87 L C 2.749 179.613 176.870 -0.009 0.000 1.079 87 L CA 1.395 56.231 54.840 -0.006 0.000 0.758 87 L CB -0.495 41.553 42.059 -0.019 0.000 0.891 87 L HN 0.287 nan 8.230 nan 0.000 0.433 88 R N 0.565 121.062 120.500 -0.006 0.000 2.105 88 R HA -0.186 4.156 4.340 0.004 0.000 0.239 88 R C 2.268 178.581 176.300 0.023 0.000 1.135 88 R CA 1.503 57.605 56.100 0.004 0.000 0.967 88 R CB 0.014 30.322 30.300 0.014 0.000 0.861 88 R HN 0.344 nan 8.270 nan 0.000 0.442 89 K N -0.118 120.296 120.400 0.023 0.000 2.155 89 K HA -0.148 4.175 4.320 0.004 0.000 0.203 89 K C 1.953 178.580 176.600 0.044 0.000 1.052 89 K CA 1.198 57.503 56.287 0.031 0.000 0.948 89 K CB -0.026 32.488 32.500 0.023 0.000 0.728 89 K HN 0.280 nan 8.250 nan 0.000 0.448 90 E N 1.393 121.621 120.200 0.046 0.000 2.110 90 E HA -0.166 4.187 4.350 0.004 0.000 0.193 90 E C 1.686 178.351 176.600 0.108 0.000 0.988 90 E CA 0.995 57.438 56.400 0.072 0.000 0.804 90 E CB -0.034 29.712 29.700 0.077 0.000 0.745 90 E HN 0.418 nan 8.360 nan 0.000 0.458 91 I N -1.488 119.142 120.570 0.099 0.000 3.646 91 I HA 0.048 4.220 4.170 0.004 0.000 0.301 91 I C 0.992 177.228 176.117 0.198 0.000 1.276 91 I CA 0.286 61.679 61.300 0.155 0.000 1.254 91 I CB 0.126 38.184 38.000 0.096 0.000 1.020 91 I HN -0.130 nan 8.210 nan 0.000 0.473 92 E N 1.439 121.709 120.200 0.117 0.000 2.418 92 E HA -0.057 4.295 4.350 0.004 0.000 0.197 92 E C 0.373 177.027 176.600 0.089 0.000 1.026 92 E CA 0.428 56.875 56.400 0.079 0.000 0.862 92 E CB -0.258 29.471 29.700 0.048 0.000 0.799 92 E HN 0.586 nan 8.360 nan 0.000 0.518 93 D N 1.287 121.758 120.400 0.118 0.000 2.348 93 D HA 0.001 4.644 4.640 0.004 0.000 0.253 93 D C -1.557 174.843 176.300 0.166 0.000 1.161 93 D CA -1.772 52.301 54.000 0.121 0.000 0.876 93 D CB 1.771 42.644 40.800 0.122 0.000 1.160 93 D HN -0.108 nan 8.370 nan 0.000 0.459 94 P HA -0.129 nan 4.420 nan 0.000 0.219 94 P C 1.310 178.740 177.300 0.217 0.000 1.150 94 P CA 0.798 64.014 63.100 0.193 0.000 0.814 94 P CB 0.155 31.937 31.700 0.136 0.000 0.787 95 S N -0.121 115.681 115.700 0.170 0.000 2.406 95 S HA -0.050 4.423 4.470 0.004 0.000 0.228 95 S C 1.974 176.681 174.600 0.178 0.000 1.020 95 S CA 0.628 58.925 58.200 0.162 0.000 0.965 95 S CB -0.790 62.489 63.200 0.132 0.000 0.798 95 S HN 0.089 nan 8.310 nan 0.000 0.488 96 K N 0.049 120.572 120.400 0.205 0.000 2.057 96 K HA 0.018 4.340 4.320 0.004 0.000 0.206 96 K C 1.831 178.479 176.600 0.079 0.000 1.050 96 K CA 1.386 57.821 56.287 0.246 0.000 0.935 96 K CB -0.405 32.279 32.500 0.307 0.000 0.715 96 K HN 0.443 nan 8.250 nan 0.000 0.439 97 F N 2.373 122.342 119.950 0.032 0.000 2.134 97 F HA -0.193 4.339 4.527 0.009 0.000 0.299 97 F C 2.584 178.315 175.800 -0.115 0.000 1.097 97 F CA 1.443 59.449 58.000 0.010 0.000 1.264 97 F CB -0.071 38.960 39.000 0.051 0.000 1.001 97 F HN -0.113 nan 8.300 nan 0.000 0.479 98 R N 0.415 120.883 120.500 -0.053 0.000 2.091 98 R HA -0.182 4.161 4.340 0.004 0.000 0.238 98 R C 2.305 178.511 176.300 -0.157 0.000 1.136 98 R CA 1.490 57.442 56.100 -0.247 0.000 0.959 98 R CB -0.703 29.602 30.300 0.009 0.000 0.856 98 R HN 0.364 nan 8.270 nan 0.000 0.437 99 A N 0.739 123.529 122.820 -0.048 0.000 1.877 99 A HA -0.190 4.133 4.320 0.004 0.000 0.216 99 A C 1.992 179.464 177.584 -0.188 0.000 1.186 99 A CA 1.339 53.404 52.037 0.047 0.000 0.620 99 A CB -0.870 18.310 19.000 0.300 0.000 0.822 99 A HN 0.565 nan 8.150 nan 0.000 0.443 100 F N -0.402 119.009 119.950 -0.899 0.000 2.095 100 F HA -0.235 4.294 4.527 0.003 0.000 0.298 100 F C 2.112 177.545 175.800 -0.611 0.000 1.104 100 F CA 1.776 58.900 58.000 -1.459 0.000 1.232 100 F CB -0.981 37.007 39.000 -1.686 0.000 0.987 100 F HN 0.387 nan 8.300 nan 0.000 0.475 101 Y N 1.349 120.998 120.300 -1.086 0.000 2.165 101 Y HA -0.271 4.282 4.550 0.006 0.000 0.286 101 Y C 2.492 178.312 175.900 -0.133 0.000 1.155 101 Y CA 2.436 60.066 58.100 -0.784 0.000 1.164 101 Y CB -0.710 37.254 38.460 -0.826 0.000 0.978 101 Y HN 0.289 nan 8.280 nan 0.000 0.513 102 Q N -1.086 118.672 119.800 -0.070 0.000 2.119 102 Q HA -0.171 4.172 4.340 0.004 0.000 0.201 102 Q C 2.139 178.145 176.000 0.009 0.000 0.972 102 Q CA 1.586 57.431 55.803 0.069 0.000 0.847 102 Q CB -0.454 28.367 28.738 0.138 0.000 0.903 102 Q HN 0.638 nan 8.270 nan 0.000 0.433 103 F N 0.821 120.689 119.950 -0.137 0.000 2.134 103 F HA -0.200 4.329 4.527 0.004 0.000 0.299 103 F C 1.874 177.603 175.800 -0.119 0.000 1.097 103 F CA 0.980 58.955 58.000 -0.041 0.000 1.264 103 F CB -0.206 38.842 39.000 0.079 0.000 1.001 103 F HN -0.216 nan 8.300 nan 0.000 0.479 104 V N 0.587 120.269 119.914 -0.387 0.000 2.392 104 V HA -0.313 3.809 4.120 0.004 0.000 0.249 104 V C 2.240 177.938 176.094 -0.660 0.000 1.059 104 V CA 2.096 64.109 62.300 -0.478 0.000 1.051 104 V CB -1.149 30.453 31.823 -0.368 0.000 0.658 104 V HN 0.542 nan 8.190 nan 0.000 0.455 105 F N 1.067 120.391 119.950 -1.043 0.000 2.069 105 F HA -0.280 4.249 4.527 0.003 0.000 0.298 105 F C 2.576 177.937 175.800 -0.733 0.000 1.113 105 F CA 2.425 59.657 58.000 -1.280 0.000 1.214 105 F CB -0.274 37.812 39.000 -1.524 0.000 0.978 105 F HN 0.128 nan 8.300 nan 0.000 0.474 106 Q N -0.545 119.022 119.800 -0.387 0.000 2.084 106 Q HA -0.275 4.068 4.340 0.004 0.000 0.202 106 Q C 2.099 177.829 176.000 -0.451 0.000 0.978 106 Q CA 2.211 57.815 55.803 -0.332 0.000 0.844 106 Q CB -0.956 27.707 28.738 -0.125 0.000 0.898 106 Q HN 0.669 nan 8.270 nan 0.000 0.426 107 Y N -0.405 119.445 120.300 -0.750 0.000 2.242 107 Y HA -0.074 4.480 4.550 0.005 0.000 0.291 107 Y C 1.872 177.490 175.900 -0.471 0.000 1.137 107 Y CA 1.831 59.542 58.100 -0.648 0.000 1.181 107 Y CB -0.151 37.704 38.460 -1.008 0.000 0.989 107 Y HN 0.093 nan 8.280 nan 0.000 0.527 108 S N 0.396 115.718 115.700 -0.630 0.000 2.528 108 S HA 0.035 4.508 4.470 0.004 0.000 0.219 108 S C 0.512 174.751 174.600 -0.601 0.000 0.985 108 S CA 0.141 57.965 58.200 -0.627 0.000 0.914 108 S CB -0.229 62.659 63.200 -0.520 0.000 0.776 108 S HN 0.481 nan 8.310 nan 0.000 0.526 109 K N 1.752 121.756 120.400 -0.659 0.000 2.132 109 K HA 0.352 4.675 4.320 0.004 0.000 0.241 109 K C -0.519 175.838 176.600 -0.404 0.000 1.000 109 K CA -0.845 55.106 56.287 -0.560 0.000 0.911 109 K CB 0.674 32.746 32.500 -0.714 0.000 1.093 109 K HN -0.037 nan 8.250 nan 0.000 0.460 110 E N 0.891 120.906 120.200 -0.308 0.000 2.366 110 E HA 0.060 4.412 4.350 0.004 0.000 0.266 110 E C -2.044 174.438 176.600 -0.196 0.000 1.051 110 E CA -2.048 54.214 56.400 -0.229 0.000 0.884 110 E CB 0.575 30.168 29.700 -0.178 0.000 1.006 110 E HN 0.433 nan 8.360 nan 0.000 0.417 111 P HA -0.190 nan 4.420 nan 0.000 0.216 111 P C 1.475 178.720 177.300 -0.091 0.000 1.150 111 P CA 1.602 64.632 63.100 -0.118 0.000 0.837 111 P CB 0.132 31.776 31.700 -0.093 0.000 0.786 112 S N -2.692 112.955 115.700 -0.089 0.000 2.461 112 S HA -0.014 4.459 4.470 0.004 0.000 0.228 112 S C 1.082 175.644 174.600 -0.063 0.000 1.005 112 S CA 0.316 58.477 58.200 -0.066 0.000 0.942 112 S CB -0.641 62.523 63.200 -0.061 0.000 0.776 112 S HN 0.036 nan 8.310 nan 0.000 0.514 113 Q N 0.927 120.674 119.800 -0.089 0.000 2.227 113 Q HA 0.423 4.765 4.340 0.004 0.000 0.245 113 Q C 0.586 176.547 176.000 -0.065 0.000 0.926 113 Q CA -0.215 55.539 55.803 -0.081 0.000 0.895 113 Q CB 1.079 29.749 28.738 -0.113 0.000 1.230 113 Q HN 0.395 nan 8.270 nan 0.000 0.450 114 R N -0.164 120.327 120.500 -0.015 0.000 2.265 114 R HA 0.207 4.549 4.340 0.004 0.000 0.194 114 R C 0.172 176.544 176.300 0.121 0.000 0.931 114 R CA 0.263 56.392 56.100 0.047 0.000 1.032 114 R CB 0.687 31.022 30.300 0.057 0.000 0.980 114 R HN 0.377 nan 8.270 nan 0.000 0.497 115 S N 0.073 115.799 115.700 0.044 0.000 2.634 115 S HA 0.417 4.890 4.470 0.004 0.000 0.296 115 S C -1.495 173.033 174.600 -0.120 0.000 1.104 115 S CA -0.730 57.527 58.200 0.095 0.000 0.920 115 S CB 2.214 65.483 63.200 0.115 0.000 1.111 115 S HN -0.026 nan 8.310 nan 0.000 0.493 116 L N 2.950 124.104 121.223 -0.114 0.000 2.295 116 L HA 0.573 4.915 4.340 0.004 0.000 0.285 116 L C -2.694 174.094 176.870 -0.137 0.000 1.035 116 L CA -2.026 52.641 54.840 -0.288 0.000 0.806 116 L CB 0.777 42.566 42.059 -0.450 0.000 1.214 116 L HN 0.302 nan 8.230 nan 0.000 0.426 117 P HA 0.048 nan 4.420 nan 0.000 0.266 117 P C 0.020 177.276 177.300 -0.074 0.000 1.195 117 P CA 0.280 63.322 63.100 -0.096 0.000 0.768 117 P CB 0.692 32.325 31.700 -0.112 0.000 0.838 118 A N 3.945 126.744 122.820 -0.035 0.000 1.903 118 A HA -0.280 4.043 4.320 0.004 0.000 0.219 118 A C 1.933 179.506 177.584 -0.018 0.000 1.191 118 A CA 1.806 53.838 52.037 -0.008 0.000 0.638 118 A CB -1.150 17.835 19.000 -0.025 0.000 0.823 118 A HN 0.618 nan 8.150 nan 0.000 0.451 119 E N -1.202 118.974 120.200 -0.039 0.000 2.106 119 E HA -0.121 4.231 4.350 0.004 0.000 0.192 119 E C 2.129 178.710 176.600 -0.032 0.000 0.984 119 E CA 1.537 57.921 56.400 -0.027 0.000 0.806 119 E CB -0.278 29.401 29.700 -0.036 0.000 0.750 119 E HN 0.666 nan 8.360 nan 0.000 0.458 120 T N 1.462 115.970 114.554 -0.076 0.000 2.777 120 T HA -0.041 4.312 4.350 0.004 0.000 0.266 120 T C 1.092 175.717 174.700 -0.126 0.000 1.040 120 T CA 0.799 62.834 62.100 -0.108 0.000 1.141 120 T CB -0.176 68.589 68.868 -0.172 0.000 0.868 120 T HN 0.202 nan 8.240 nan 0.000 0.444 124 L N -0.750 120.559 121.223 0.143 0.000 2.109 124 L HA -0.121 4.221 4.340 0.004 0.000 0.207 124 L C 2.500 179.580 176.870 0.350 0.000 1.086 124 L CA 1.238 56.198 54.840 0.200 0.000 0.760 124 L CB -0.316 41.837 42.059 0.158 0.000 0.910 124 L HN 0.669 nan 8.230 nan 0.000 0.437 125 W N 0.490 121.986 121.300 0.327 0.000 2.363 125 W HA -0.207 4.454 4.660 0.003 0.000 0.296 125 W C 2.432 179.104 176.519 0.255 0.000 1.212 125 W CA 1.002 58.513 57.345 0.277 0.000 1.260 125 W CB -0.735 28.909 29.460 0.306 0.000 1.131 125 W HN 0.297 nan 8.180 nan 0.000 0.530 126 D N -0.101 120.568 120.400 0.449 0.000 2.117 126 D HA -0.139 4.504 4.640 0.004 0.000 0.197 126 D C 2.128 178.588 176.300 0.267 0.000 0.987 126 D CA 1.300 55.484 54.000 0.306 0.000 0.829 126 D CB 0.033 40.972 40.800 0.232 0.000 0.961 126 D HN -0.060 nan 8.370 nan 0.000 0.460 127 V N 0.724 120.798 119.914 0.268 0.000 2.379 127 V HA -0.173 3.949 4.120 0.004 0.000 0.245 127 V C 2.677 178.953 176.094 0.304 0.000 1.044 127 V CA 0.998 63.445 62.300 0.245 0.000 1.036 127 V CB -0.259 31.697 31.823 0.221 0.000 0.664 127 V HN 0.198 nan 8.190 nan 0.000 0.453 128 L N -1.041 120.412 121.223 0.383 0.000 2.131 128 L HA 0.021 4.363 4.340 0.004 0.000 0.206 128 L C 1.969 179.126 176.870 0.478 0.000 1.087 128 L CA 1.234 56.369 54.840 0.492 0.000 0.767 128 L CB -0.172 42.215 42.059 0.547 0.000 0.917 128 L HN 0.257 nan 8.230 nan 0.000 0.441 129 L N -1.103 120.356 121.223 0.394 0.000 2.693 129 L HA 0.163 4.506 4.340 0.004 0.000 0.235 129 L C 1.013 178.015 176.870 0.221 0.000 1.127 129 L CA -0.243 54.775 54.840 0.297 0.000 0.914 129 L CB 0.159 42.398 42.059 0.300 0.000 1.193 129 L HN 0.094 nan 8.230 nan 0.000 0.502 130 R N 0.900 121.524 120.500 0.206 0.000 2.484 130 R HA 0.233 4.575 4.340 0.004 0.000 0.293 130 R C 1.110 177.464 176.300 0.090 0.000 1.023 130 R CA 1.144 57.326 56.100 0.136 0.000 1.037 130 R CB 0.263 30.639 30.300 0.128 0.000 0.951 130 R HN 0.277 nan 8.270 nan 0.000 0.418 131 G N 3.765 112.599 108.800 0.056 0.000 2.176 131 G HA2 -0.301 3.661 3.960 0.004 0.000 0.253 131 G HA3 -0.301 3.661 3.960 0.004 0.000 0.253 131 G C 0.695 175.593 174.900 -0.004 0.000 0.979 131 G CA 0.397 45.510 45.100 0.022 0.000 0.641 131 G HN 0.675 nan 8.290 nan 0.000 0.530 132 R N -1.376 119.131 120.500 0.011 0.000 2.487 132 R HA 0.388 4.731 4.340 0.004 0.000 0.272 132 R C -0.239 176.088 176.300 0.046 0.000 0.928 132 R CA 0.002 56.078 56.100 -0.039 0.000 1.077 132 R CB 0.879 31.098 30.300 -0.134 0.000 1.265 132 R HN 0.356 nan 8.270 nan 0.000 0.537 133 F N 0.756 120.642 119.950 -0.106 0.000 2.902 133 F HA 0.315 4.842 4.527 0.001 0.000 0.368 133 F C 0.691 176.447 175.800 -0.074 0.000 1.202 133 F CA -1.605 56.318 58.000 -0.129 0.000 1.109 133 F CB 1.479 40.386 39.000 -0.155 0.000 1.418 133 F HN -0.260 nan 8.300 nan 0.000 0.527 134 S N 3.899 119.593 115.700 -0.009 0.000 2.382 134 S HA -0.059 4.413 4.470 0.004 0.000 0.228 134 S C 1.707 176.136 174.600 -0.284 0.000 1.027 134 S CA 1.245 59.372 58.200 -0.122 0.000 0.991 134 S CB -0.127 63.034 63.200 -0.066 0.000 0.823 134 S HN 0.661 nan 8.310 nan 0.000 0.469 135 L N 1.621 122.517 121.223 -0.545 0.000 2.645 135 L HA 0.146 4.489 4.340 0.004 0.000 0.235 135 L C 1.761 178.122 176.870 -0.848 0.000 1.150 135 L CA -0.180 54.340 54.840 -0.533 0.000 0.911 135 L CB -0.183 41.800 42.059 -0.127 0.000 1.077 135 L HN 0.320 nan 8.230 nan 0.000 0.438 136 L N 0.026 120.613 121.223 -1.059 0.000 2.013 136 L HA -0.261 4.082 4.340 0.004 0.000 0.212 136 L C 2.017 178.811 176.870 -0.126 0.000 1.073 136 L CA 2.013 56.502 54.840 -0.584 0.000 0.753 136 L CB -0.422 41.515 42.059 -0.204 0.000 0.890 136 L HN 0.276 nan 8.230 nan 0.000 0.432 137 D N -1.003 119.352 120.400 -0.075 0.000 2.144 137 D HA -0.140 4.503 4.640 0.004 0.000 0.199 137 D C 2.244 178.595 176.300 0.085 0.000 0.984 137 D CA 1.510 55.525 54.000 0.025 0.000 0.834 137 D CB -0.031 40.785 40.800 0.027 0.000 0.955 137 D HN 0.383 nan 8.370 nan 0.000 0.465 138 S N 0.133 115.911 115.700 0.130 0.000 2.368 138 S HA -0.129 4.344 4.470 0.004 0.000 0.224 138 S C 1.630 176.408 174.600 0.296 0.000 1.029 138 S CA 0.481 58.877 58.200 0.326 0.000 0.988 138 S CB -0.244 63.223 63.200 0.446 0.000 0.838 138 S HN 0.481 nan 8.310 nan 0.000 0.462 139 W N 2.361 123.568 121.300 -0.156 0.000 2.335 139 W HA -0.156 4.508 4.660 0.007 0.000 0.311 139 W C 1.460 177.828 176.519 -0.252 0.000 1.213 139 W CA 1.121 58.114 57.345 -0.587 0.000 1.274 139 W CB -0.431 28.668 29.460 -0.601 0.000 1.148 139 W HN 0.267 nan 8.180 nan 0.000 0.498 140 L N 0.404 121.578 121.223 -0.081 0.000 2.083 140 L HA -0.225 4.117 4.340 0.004 0.000 0.209 140 L C 2.549 179.332 176.870 -0.144 0.000 1.083 140 L CA 1.835 56.603 54.840 -0.120 0.000 0.752 140 L CB -1.013 41.076 42.059 0.050 0.000 0.899 140 L HN 0.053 nan 8.230 nan 0.000 0.433 141 E N 0.328 120.496 120.200 -0.053 0.000 2.047 141 E HA -0.268 4.084 4.350 0.004 0.000 0.191 141 E C 2.134 178.636 176.600 -0.164 0.000 0.987 141 E CA 1.153 57.547 56.400 -0.011 0.000 0.799 141 E CB -0.139 29.663 29.700 0.171 0.000 0.752 141 E HN 0.362 nan 8.360 nan 0.000 0.449 142 F N 1.345 120.918 119.950 -0.628 0.000 2.154 142 F HA -0.180 4.350 4.527 0.004 0.000 0.301 142 F C 1.674 177.058 175.800 -0.694 0.000 1.087 142 F CA 1.346 58.699 58.000 -1.078 0.000 1.274 142 F CB -0.153 38.055 39.000 -1.320 0.000 1.009 142 F HN 0.019 nan 8.300 nan 0.000 0.485 143 L N 0.231 120.997 121.223 -0.762 0.000 2.456 143 L HA -0.173 4.169 4.340 0.004 0.000 0.224 143 L C 2.202 178.792 176.870 -0.467 0.000 1.148 143 L CA 0.927 55.328 54.840 -0.732 0.000 0.825 143 L CB -0.687 41.029 42.059 -0.571 0.000 0.937 143 L HN 0.139 nan 8.230 nan 0.000 0.450 144 K N 0.519 120.714 120.400 -0.342 0.000 2.211 144 K HA -0.158 4.165 4.320 0.004 0.000 0.204 144 K C 0.856 177.327 176.600 -0.215 0.000 1.047 144 K CA 1.518 57.682 56.287 -0.206 0.000 0.935 144 K CB -0.175 32.258 32.500 -0.111 0.000 0.728 144 K HN 0.430 nan 8.250 nan 0.000 0.452 145 N N 0.233 118.750 118.700 -0.305 0.000 2.234 145 N HA 0.065 4.808 4.740 0.004 0.000 0.227 145 N C -0.940 174.386 175.510 -0.308 0.000 1.151 145 N CA -0.097 52.806 53.050 -0.244 0.000 0.865 145 N CB 0.628 39.023 38.487 -0.153 0.000 1.066 145 N HN 0.043 nan 8.380 nan 0.000 0.515 146 N N 0.330 118.790 118.700 -0.401 0.000 2.707 146 N HA 0.071 4.813 4.740 0.004 0.000 0.249 146 N C -0.338 175.042 175.510 -0.217 0.000 1.299 146 N CA 0.073 52.924 53.050 -0.332 0.000 0.769 146 N CB 1.422 39.524 38.487 -0.641 0.000 1.236 146 N HN 0.142 nan 8.380 nan 0.000 0.524 147 T N -2.869 111.592 114.554 -0.156 0.000 3.176 147 T HA 0.187 4.539 4.350 0.004 0.000 0.263 147 T C 0.425 175.010 174.700 -0.191 0.000 1.021 147 T CA 0.073 62.068 62.100 -0.176 0.000 0.905 147 T CB -0.140 68.610 68.868 -0.197 0.000 1.057 147 T HN 0.257 nan 8.240 nan 0.000 0.558 148 H N 2.533 121.576 119.070 -0.046 0.000 2.671 148 H HA 0.474 5.032 4.556 0.004 0.000 0.372 148 H C 1.112 176.452 175.328 0.020 0.000 1.227 148 H CA 0.536 56.578 56.048 -0.009 0.000 1.426 148 H CB 0.624 30.390 29.762 0.007 0.000 1.480 148 H HN 0.394 nan 8.280 nan 0.000 0.611 149 S N 1.303 117.091 115.700 0.147 0.000 2.569 149 S HA 0.068 4.540 4.470 0.004 0.000 0.274 149 S C 0.107 174.815 174.600 0.180 0.000 1.353 149 S CA -0.608 57.659 58.200 0.110 0.000 1.023 149 S CB 0.335 63.579 63.200 0.073 0.000 0.876 149 S HN 0.373 nan 8.310 nan 0.000 0.540 150 I N 2.771 123.464 120.570 0.204 0.000 2.321 150 I HA 0.258 4.431 4.170 0.004 0.000 0.291 150 I C 1.032 177.369 176.117 0.366 0.000 0.998 150 I CA -0.194 61.305 61.300 0.332 0.000 1.227 150 I CB 0.815 39.067 38.000 0.421 0.000 1.368 150 I HN 0.975 nan 8.210 nan 0.000 0.466 151 S N 6.635 122.512 115.700 0.295 0.000 2.614 151 S HA 0.271 4.743 4.470 0.004 0.000 0.265 151 S C 1.310 175.933 174.600 0.039 0.000 1.303 151 S CA -0.393 57.937 58.200 0.216 0.000 1.000 151 S CB 1.503 64.789 63.200 0.143 0.000 0.935 151 S HN 0.706 nan 8.310 nan 0.000 0.551 152 R N 0.442 120.805 120.500 -0.228 0.000 2.091 152 R HA -0.150 4.192 4.340 0.004 0.000 0.238 152 R C 1.017 177.149 176.300 -0.280 0.000 1.136 152 R CA 2.130 57.753 56.100 -0.794 0.000 0.959 152 R CB -0.655 29.353 30.300 -0.486 0.000 0.856 152 R HN 0.769 nan 8.270 nan 0.000 0.437 153 D N -0.582 119.779 120.400 -0.064 0.000 2.144 153 D HA -0.098 4.544 4.640 0.004 0.000 0.200 153 D C 1.743 178.115 176.300 0.120 0.000 0.978 153 D CA 1.556 55.574 54.000 0.030 0.000 0.833 153 D CB -0.328 40.500 40.800 0.046 0.000 0.961 153 D HN 0.258 nan 8.370 nan 0.000 0.470 154 T N 0.450 115.111 114.554 0.178 0.000 2.708 154 T HA -0.156 4.196 4.350 0.004 0.000 0.266 154 T C 1.620 176.546 174.700 0.376 0.000 1.037 154 T CA 0.743 63.014 62.100 0.285 0.000 1.146 154 T CB -0.237 68.841 68.868 0.351 0.000 0.865 154 T HN 0.344 nan 8.240 nan 0.000 0.435 155 W N 2.703 124.125 121.300 0.205 0.000 2.332 155 W HA -0.216 4.447 4.660 0.005 0.000 0.321 155 W C 1.818 178.539 176.519 0.335 0.000 1.219 155 W CA 1.429 58.959 57.345 0.309 0.000 1.277 155 W CB -0.604 28.817 29.460 -0.066 0.000 1.161 155 W HN 0.224 nan 8.180 nan 0.000 0.476 156 N N 0.819 119.731 118.700 0.355 0.000 2.084 156 N HA -0.175 4.567 4.740 0.004 0.000 0.190 156 N C 1.573 177.226 175.510 0.238 0.000 1.030 156 N CA 1.764 55.008 53.050 0.324 0.000 0.849 156 N CB -1.015 37.585 38.487 0.189 0.000 1.012 156 N HN 0.132 nan 8.380 nan 0.000 0.423 157 L N 0.470 121.803 121.223 0.184 0.000 2.376 157 L HA 0.022 4.364 4.340 0.004 0.000 0.219 157 L C 1.977 178.959 176.870 0.188 0.000 1.133 157 L CA 0.483 55.441 54.840 0.196 0.000 0.816 157 L CB -0.658 41.529 42.059 0.214 0.000 0.933 157 L HN 0.129 nan 8.230 nan 0.000 0.449 158 L N -1.821 119.399 121.223 -0.005 0.000 2.141 158 L HA -0.221 4.121 4.340 0.004 0.000 0.209 158 L C 2.379 178.978 176.870 -0.451 0.000 1.094 158 L CA 1.576 56.190 54.840 -0.377 0.000 0.763 158 L CB -0.638 41.011 42.059 -0.684 0.000 0.908 158 L HN 0.310 nan 8.230 nan 0.000 0.437 159 Y N 0.439 120.470 120.300 -0.447 0.000 2.145 159 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 159 Y C 2.196 177.917 175.900 -0.299 0.000 1.145 159 Y CA 2.011 59.766 58.100 -0.575 0.000 1.148 159 Y CB -0.342 37.664 38.460 -0.756 0.000 0.981 159 Y HN 0.315 nan 8.280 nan 0.000 0.507 160 D N -0.231 120.090 120.400 -0.132 0.000 2.123 160 D HA -0.240 4.402 4.640 0.004 0.000 0.196 160 D C 2.045 178.354 176.300 0.015 0.000 0.992 160 D CA 1.610 55.582 54.000 -0.047 0.000 0.833 160 D CB -0.919 39.958 40.800 0.129 0.000 0.954 160 D HN 0.437 nan 8.370 nan 0.000 0.455 161 F N 1.942 121.856 119.950 -0.059 0.000 2.134 161 F HA -0.239 4.292 4.527 0.007 0.000 0.299 161 F C 2.496 178.043 175.800 -0.420 0.000 1.097 161 F CA 1.870 59.710 58.000 -0.266 0.000 1.264 161 F CB -0.306 38.414 39.000 -0.466 0.000 1.001 161 F HN -0.029 nan 8.300 nan 0.000 0.479 162 S N -0.667 114.635 115.700 -0.663 0.000 2.419 162 S HA -0.202 4.271 4.470 0.004 0.000 0.233 162 S C 1.670 175.967 174.600 -0.505 0.000 1.016 162 S CA 1.052 58.783 58.200 -0.782 0.000 0.974 162 S CB -0.538 61.998 63.200 -1.107 0.000 0.786 162 S HN 0.516 nan 8.310 nan 0.000 0.492 163 Q N 0.743 120.224 119.800 -0.530 0.000 2.403 163 Q HA 0.393 4.735 4.340 0.004 0.000 0.203 163 Q C 0.541 176.381 176.000 -0.265 0.000 0.932 163 Q CA 0.068 55.632 55.803 -0.397 0.000 0.945 163 Q CB -0.171 28.304 28.738 -0.439 0.000 1.045 163 Q HN 0.610 nan 8.270 nan 0.000 0.511 168 D N 1.850 122.242 120.400 -0.014 0.000 2.224 168 D HA -0.095 4.548 4.640 0.004 0.000 0.205 168 D C 1.779 178.091 176.300 0.021 0.000 0.965 168 D CA 0.703 54.712 54.000 0.015 0.000 0.852 168 D CB 0.096 40.907 40.800 0.018 0.000 0.947 168 D HN 0.189 nan 8.370 nan 0.000 0.494 169 L N 0.750 121.948 121.223 -0.041 0.000 1.944 169 L HA -0.205 4.137 4.340 0.004 0.000 0.218 169 L C 2.242 179.103 176.870 -0.015 0.000 1.075 169 L CA 1.948 56.741 54.840 -0.078 0.000 0.767 169 L CB -1.121 40.869 42.059 -0.115 0.000 0.890 169 L HN -0.107 nan 8.230 nan 0.000 0.434 170 S N -1.198 114.490 115.700 -0.020 0.000 2.419 170 S HA -0.153 4.319 4.470 0.004 0.000 0.233 170 S C 1.305 175.927 174.600 0.036 0.000 1.016 170 S CA 1.343 59.541 58.200 -0.003 0.000 0.974 170 S CB -0.524 62.668 63.200 -0.015 0.000 0.786 170 S HN 0.626 nan 8.310 nan 0.000 0.492 171 D N -0.064 120.365 120.400 0.047 0.000 2.325 171 D HA 0.100 4.742 4.640 0.004 0.000 0.225 171 D C -0.001 176.364 176.300 0.108 0.000 1.096 171 D CA -0.207 53.831 54.000 0.062 0.000 0.844 171 D CB -0.398 40.425 40.800 0.037 0.000 0.925 171 D HN 0.554 nan 8.370 nan 0.000 0.513 172 Y N 1.951 122.254 120.300 0.005 0.000 2.969 172 Y HA -0.122 4.429 4.550 0.003 0.000 0.339 172 Y C 0.656 176.596 175.900 0.067 0.000 1.272 172 Y CA 0.424 58.538 58.100 0.023 0.000 1.577 172 Y CB 0.387 38.803 38.460 -0.073 0.000 1.234 172 Y HN -0.149 nan 8.280 nan 0.000 0.590 178 W N 1.653 122.954 121.300 0.002 0.000 2.376 178 W HA 0.598 5.259 4.660 0.001 0.000 0.322 178 W C -2.485 174.085 176.519 0.085 0.000 1.160 178 W CA -2.158 55.223 57.345 0.061 0.000 1.218 178 W CB 0.325 29.864 29.460 0.131 0.000 1.205 178 W HN 0.055 nan 8.180 nan 0.000 0.559 179 P HA -0.100 nan 4.420 nan 0.000 0.267 179 P C 0.793 178.247 177.300 0.257 0.000 1.200 179 P CA 0.035 63.284 63.100 0.248 0.000 0.772 179 P CB 0.927 32.771 31.700 0.241 0.000 0.855 180 V N 3.323 123.358 119.914 0.201 0.000 2.392 180 V HA -0.224 3.899 4.120 0.004 0.000 0.249 180 V C 1.882 178.107 176.094 0.217 0.000 1.059 180 V CA 1.874 64.287 62.300 0.187 0.000 1.051 180 V CB -0.996 30.909 31.823 0.137 0.000 0.658 180 V HN 0.451 nan 8.190 nan 0.000 0.455 181 L N -0.138 121.233 121.223 0.247 0.000 2.083 181 L HA -0.078 4.264 4.340 0.004 0.000 0.209 181 L C 2.121 179.198 176.870 0.345 0.000 1.083 181 L CA 2.123 57.157 54.840 0.324 0.000 0.752 181 L CB -0.468 41.803 42.059 0.353 0.000 0.899 181 L HN 0.336 nan 8.230 nan 0.000 0.433 182 I N -0.928 119.787 120.570 0.241 0.000 2.286 182 I HA -0.218 3.954 4.170 0.004 0.000 0.245 182 I C 2.000 178.078 176.117 -0.064 0.000 1.104 182 I CA 0.915 62.217 61.300 0.003 0.000 1.397 182 I CB -0.513 37.410 38.000 -0.128 0.000 1.072 182 I HN 0.215 nan 8.210 nan 0.000 0.417 183 D N 1.220 121.694 120.400 0.122 0.000 2.116 183 D HA -0.209 4.434 4.640 0.004 0.000 0.193 183 D C 1.756 178.091 176.300 0.058 0.000 0.998 183 D CA 1.476 55.562 54.000 0.143 0.000 0.836 183 D CB -0.350 40.586 40.800 0.227 0.000 0.951 183 D HN 0.252 nan 8.370 nan 0.000 0.449 184 D N -0.629 119.850 120.400 0.132 0.000 2.144 184 D HA -0.135 4.507 4.640 0.004 0.000 0.199 184 D C 1.782 178.090 176.300 0.014 0.000 0.984 184 D CA 0.316 54.424 54.000 0.181 0.000 0.834 184 D CB -0.401 40.616 40.800 0.361 0.000 0.955 184 D HN 0.168 nan 8.370 nan 0.000 0.465 185 F N 1.309 120.952 119.950 -0.512 0.000 2.134 185 F HA -0.179 4.349 4.527 0.003 0.000 0.299 185 F C 2.112 177.662 175.800 -0.417 0.000 1.097 185 F CA 0.856 58.243 58.000 -1.022 0.000 1.264 185 F CB -0.479 37.993 39.000 -0.880 0.000 1.001 185 F HN -0.201 nan 8.300 nan 0.000 0.479 186 V N 0.832 120.455 119.914 -0.486 0.000 2.343 186 V HA -0.317 3.805 4.120 0.004 0.000 0.247 186 V C 2.414 178.341 176.094 -0.279 0.000 1.051 186 V CA 2.239 64.224 62.300 -0.525 0.000 1.036 186 V CB -0.725 30.653 31.823 -0.741 0.000 0.654 186 V HN 0.284 nan 8.190 nan 0.000 0.451 187 K N -1.364 118.959 120.400 -0.129 0.000 2.057 187 K HA -0.240 4.082 4.320 0.004 0.000 0.206 187 K C 1.966 178.590 176.600 0.040 0.000 1.050 187 K CA 1.914 58.191 56.287 -0.016 0.000 0.935 187 K CB -0.312 32.223 32.500 0.058 0.000 0.715 187 K HN 0.620 nan 8.250 nan 0.000 0.439 188 W N 1.913 123.129 121.300 -0.139 0.000 2.363 188 W HA -0.145 4.516 4.660 0.003 0.000 0.296 188 W C 1.414 177.858 176.519 -0.126 0.000 1.212 188 W CA 1.182 58.493 57.345 -0.056 0.000 1.260 188 W CB -0.146 29.328 29.460 0.023 0.000 1.131 188 W HN -0.072 nan 8.180 nan 0.000 0.530 189 L N 0.685 121.852 121.223 -0.093 0.000 2.265 189 L HA -0.198 4.144 4.340 0.004 0.000 0.215 189 L C 2.067 178.804 176.870 -0.222 0.000 1.117 189 L CA 1.370 56.057 54.840 -0.254 0.000 0.782 189 L CB -0.654 41.191 42.059 -0.356 0.000 0.914 189 L HN -0.056 nan 8.230 nan 0.000 0.441 190 K N -1.391 118.917 120.400 -0.153 0.000 2.444 190 K HA -0.024 4.298 4.320 0.004 0.000 0.193 190 K C 0.065 176.641 176.600 -0.041 0.000 1.024 190 K CA 0.002 56.232 56.287 -0.095 0.000 1.077 190 K CB -0.087 32.369 32.500 -0.073 0.000 0.833 190 K HN 0.266 nan 8.250 nan 0.000 0.517 191 H N 1.098 120.029 119.070 -0.232 0.000 2.677 191 H HA -0.184 4.375 4.556 0.004 0.000 0.321 191 H C -0.714 174.539 175.328 -0.124 0.000 1.171 191 H CA 0.387 56.296 56.048 -0.232 0.000 1.139 191 H CB -0.812 28.816 29.762 -0.224 0.000 1.515 191 H HN 0.508 nan 8.280 nan 0.000 0.423 192 E N 0.000 120.151 120.200 -0.081 0.000 2.725 192 E HA 0.000 4.352 4.350 0.004 0.000 0.291 192 E CA 0.000 56.334 56.400 -0.110 0.000 0.976 192 E CB 0.000 29.664 29.700 -0.061 0.000 0.812 192 E HN 0.000 nan 8.360 nan 0.000 0.440