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 1hf0_1_A DATA FIRST_RESID 6 DATA SEQUENCE LEELEQFAKT FKQRRIKLGF TQGDVGLAMG KLYGNDFSQT TISRFEALNL DATA SEQUENCE SFKNMSKLKP LLEKWLNDAE XXXXXXXXXX XXXXXXXXXX XXXXXXRKKR DATA SEQUENCE TSIETNIRVA LEKSFLENQK PTSEEITMIA DQLNMEKEVI RVWFSNRRQK DATA SEQUENCE EKRI 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.928 176.870 0.097 0.000 1.165 6 L CA 0.000 54.913 54.840 0.122 0.000 0.813 6 L CB 0.000 42.139 42.059 0.133 0.000 0.961 7 E N 0.444 120.684 120.200 0.068 0.000 2.031 7 E HA -0.085 4.265 4.350 0.001 0.000 0.193 7 E C 1.862 178.504 176.600 0.070 0.000 0.994 7 E CA 2.668 59.102 56.400 0.057 0.000 0.800 7 E CB -1.305 28.422 29.700 0.044 0.000 0.752 7 E HN 0.997 nan 8.360 nan 0.000 0.447 8 E N -0.447 119.798 120.200 0.075 0.000 2.394 8 E HA 0.022 4.373 4.350 0.001 0.000 0.202 8 E C 1.961 178.615 176.600 0.089 0.000 1.029 8 E CA 1.584 58.031 56.400 0.079 0.000 0.855 8 E CB -0.590 29.151 29.700 0.067 0.000 0.770 8 E HN 0.448 nan 8.360 nan 0.000 0.527 9 L N -0.169 121.103 121.223 0.082 0.000 2.433 9 L HA 0.152 4.492 4.340 0.001 0.000 0.200 9 L C 2.519 179.416 176.870 0.044 0.000 1.059 9 L CA 1.630 56.503 54.840 0.055 0.000 0.835 9 L CB 0.196 42.256 42.059 0.000 0.000 1.076 9 L HN 0.471 nan 8.230 nan 0.000 0.481 10 E N -1.336 118.877 120.200 0.022 0.000 2.110 10 E HA -0.254 4.097 4.350 0.001 0.000 0.193 10 E C 1.767 178.376 176.600 0.015 0.000 0.988 10 E CA 1.096 57.487 56.400 -0.014 0.000 0.804 10 E CB -0.430 29.268 29.700 -0.003 0.000 0.745 10 E HN 0.442 nan 8.360 nan 0.000 0.458 11 Q N 0.360 120.196 119.800 0.060 0.000 2.030 11 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 11 Q C 2.096 178.155 176.000 0.100 0.000 0.986 11 Q CA 1.496 57.342 55.803 0.071 0.000 0.843 11 Q CB -0.644 28.147 28.738 0.088 0.000 0.904 11 Q HN 0.409 nan 8.270 nan 0.000 0.420 12 F N 1.376 121.354 119.950 0.047 0.000 2.154 12 F HA -0.265 4.262 4.527 0.001 0.000 0.301 12 F C 2.145 178.042 175.800 0.162 0.000 1.087 12 F CA 1.468 59.533 58.000 0.108 0.000 1.274 12 F CB -0.382 38.690 39.000 0.119 0.000 1.009 12 F HN 0.076 nan 8.300 nan 0.000 0.485 13 A N -0.068 122.753 122.820 0.003 0.000 1.908 13 A HA -0.269 4.051 4.320 0.001 0.000 0.218 13 A C 2.330 179.891 177.584 -0.037 0.000 1.181 13 A CA 1.998 53.973 52.037 -0.103 0.000 0.627 13 A CB -0.860 17.972 19.000 -0.279 0.000 0.818 13 A HN 0.485 nan 8.150 nan 0.000 0.445 14 K N -1.071 119.302 120.400 -0.045 0.000 2.057 14 K HA -0.117 4.204 4.320 0.001 0.000 0.206 14 K C 2.031 178.603 176.600 -0.047 0.000 1.050 14 K CA 1.797 58.067 56.287 -0.027 0.000 0.935 14 K CB -0.268 32.222 32.500 -0.017 0.000 0.715 14 K HN 0.476 nan 8.250 nan 0.000 0.439 15 T N 0.785 115.285 114.554 -0.091 0.000 2.777 15 T HA -0.138 4.212 4.350 0.001 0.000 0.266 15 T C 1.389 175.987 174.700 -0.171 0.000 1.040 15 T CA 1.272 63.303 62.100 -0.114 0.000 1.141 15 T CB -0.401 68.405 68.868 -0.103 0.000 0.868 15 T HN 0.270 nan 8.240 nan 0.000 0.444 16 F N 2.343 122.043 119.950 -0.418 0.000 2.065 16 F HA -0.146 4.381 4.527 0.001 0.000 0.298 16 F C 2.359 178.113 175.800 -0.076 0.000 1.112 16 F CA 1.665 59.472 58.000 -0.323 0.000 1.212 16 F CB -0.217 38.535 39.000 -0.414 0.000 0.975 16 F HN -0.045 nan 8.300 nan 0.000 0.476 17 K N -0.063 120.302 120.400 -0.058 0.000 2.103 17 K HA -0.241 4.080 4.320 0.001 0.000 0.207 17 K C 2.059 178.578 176.600 -0.134 0.000 1.048 17 K CA 1.874 58.124 56.287 -0.062 0.000 0.930 17 K CB -0.184 32.351 32.500 0.059 0.000 0.716 17 K HN 0.497 nan 8.250 nan 0.000 0.444 18 Q N -0.036 119.690 119.800 -0.123 0.000 1.993 18 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 18 Q C 2.253 178.168 176.000 -0.141 0.000 0.984 18 Q CA 1.640 57.381 55.803 -0.104 0.000 0.837 18 Q CB -0.124 28.566 28.738 -0.080 0.000 0.902 18 Q HN 0.278 nan 8.270 nan 0.000 0.423 19 R N 0.487 120.872 120.500 -0.193 0.000 2.073 19 R HA -0.121 4.220 4.340 0.001 0.000 0.234 19 R C 2.433 178.598 176.300 -0.224 0.000 1.134 19 R CA 1.291 57.270 56.100 -0.203 0.000 0.952 19 R CB -0.390 29.781 30.300 -0.215 0.000 0.850 19 R HN 0.186 nan 8.270 nan 0.000 0.433 20 R N 1.286 121.587 120.500 -0.332 0.000 2.115 20 R HA -0.197 4.143 4.340 0.001 0.000 0.239 20 R C 2.213 178.469 176.300 -0.072 0.000 1.133 20 R CA 1.972 57.953 56.100 -0.198 0.000 0.935 20 R CB -0.434 29.663 30.300 -0.338 0.000 0.853 20 R HN 0.213 nan 8.270 nan 0.000 0.433 21 I N 0.919 121.442 120.570 -0.078 0.000 2.163 21 I HA -0.308 3.862 4.170 0.001 0.000 0.243 21 I C 2.451 178.537 176.117 -0.050 0.000 1.085 21 I CA 1.575 62.856 61.300 -0.031 0.000 1.347 21 I CB -0.301 37.681 38.000 -0.030 0.000 1.044 21 I HN 0.264 nan 8.210 nan 0.000 0.408 22 K N 0.609 120.959 120.400 -0.083 0.000 2.147 22 K HA -0.124 4.197 4.320 0.001 0.000 0.205 22 K C 1.946 178.473 176.600 -0.121 0.000 1.049 22 K CA 1.173 57.407 56.287 -0.088 0.000 0.936 22 K CB -0.173 32.270 32.500 -0.094 0.000 0.722 22 K HN 0.327 nan 8.250 nan 0.000 0.446 23 L N -0.009 121.110 121.223 -0.173 0.000 2.622 23 L HA -0.019 4.322 4.340 0.001 0.000 0.233 23 L C 1.061 177.724 176.870 -0.345 0.000 1.156 23 L CA 0.544 55.205 54.840 -0.298 0.000 0.866 23 L CB -0.191 41.628 42.059 -0.400 0.000 0.980 23 L HN 0.443 nan 8.230 nan 0.000 0.448 24 G N -1.039 107.682 108.800 -0.131 0.000 2.136 24 G HA2 -0.274 3.687 3.960 0.001 0.000 0.242 24 G HA3 -0.274 3.687 3.960 0.001 0.000 0.242 24 G C 0.018 175.101 174.900 0.304 0.000 0.989 24 G CA -0.401 44.711 45.100 0.020 0.000 0.682 24 G HN 0.098 nan 8.290 nan 0.000 0.522 25 F N 1.253 121.238 119.950 0.058 0.000 2.458 25 F HA 0.736 5.263 4.527 0.001 0.000 0.330 25 F C 1.058 176.874 175.800 0.027 0.000 1.082 25 F CA -1.030 57.009 58.000 0.066 0.000 0.995 25 F CB 1.644 40.731 39.000 0.146 0.000 1.170 25 F HN 0.224 nan 8.300 nan 0.000 0.478 26 T N -1.129 113.529 114.554 0.172 0.000 2.943 26 T HA 0.282 4.632 4.350 0.001 0.000 0.284 26 T C 0.714 175.429 174.700 0.026 0.000 1.015 26 T CA -0.632 61.510 62.100 0.071 0.000 1.042 26 T CB 1.381 70.262 68.868 0.023 0.000 1.055 26 T HN 0.594 nan 8.240 nan 0.000 0.500 27 Q N 1.122 120.944 119.800 0.037 0.000 2.197 27 Q HA -0.078 4.263 4.340 0.001 0.000 0.207 27 Q C 2.306 178.283 176.000 -0.038 0.000 0.984 27 Q CA 1.736 57.556 55.803 0.028 0.000 0.869 27 Q CB -0.615 28.153 28.738 0.051 0.000 0.906 27 Q HN 0.973 nan 8.270 nan 0.000 0.426 28 G N 1.249 110.020 108.800 -0.049 0.000 2.434 28 G HA2 -0.252 3.709 3.960 0.001 0.000 0.214 28 G HA3 -0.252 3.709 3.960 0.001 0.000 0.214 28 G C 0.929 175.737 174.900 -0.153 0.000 1.202 28 G CA 0.858 45.911 45.100 -0.079 0.000 0.788 28 G HN 0.213 nan 8.290 nan 0.000 0.539 29 D N 0.289 120.564 120.400 -0.209 0.000 2.149 29 D HA -0.138 4.503 4.640 0.001 0.000 0.194 29 D C 2.701 178.717 176.300 -0.473 0.000 1.001 29 D CA 1.043 54.800 54.000 -0.405 0.000 0.849 29 D CB -0.449 39.972 40.800 -0.632 0.000 0.939 29 D HN 0.193 nan 8.370 nan 0.000 0.449 30 V N 0.956 120.626 119.914 -0.407 0.000 2.221 30 V HA -0.167 3.954 4.120 0.001 0.000 0.242 30 V C 2.640 178.469 176.094 -0.442 0.000 1.041 30 V CA 2.157 64.098 62.300 -0.598 0.000 0.995 30 V CB -1.180 30.308 31.823 -0.558 0.000 0.635 30 V HN 0.267 nan 8.190 nan 0.000 0.448 31 G N -0.824 107.824 108.800 -0.253 0.000 2.581 31 G HA2 -0.303 3.658 3.960 0.001 0.000 0.223 31 G HA3 -0.303 3.658 3.960 0.001 0.000 0.223 31 G C 1.589 176.432 174.900 -0.094 0.000 1.094 31 G CA 1.496 46.529 45.100 -0.111 0.000 0.736 31 G HN 0.454 nan 8.290 nan 0.000 0.588 32 L N -0.218 120.916 121.223 -0.147 0.000 2.145 32 L HA 0.348 4.688 4.340 0.001 0.000 0.201 32 L C 3.105 179.918 176.870 -0.096 0.000 1.075 32 L CA 1.183 55.956 54.840 -0.113 0.000 0.773 32 L CB -0.183 41.802 42.059 -0.123 0.000 0.936 32 L HN 0.205 nan 8.230 nan 0.000 0.451 33 A N -0.482 122.259 122.820 -0.132 0.000 2.067 33 A HA -0.177 4.143 4.320 0.001 0.000 0.219 33 A C 2.201 179.795 177.584 0.016 0.000 1.158 33 A CA 1.218 53.242 52.037 -0.022 0.000 0.661 33 A CB -0.434 18.603 19.000 0.061 0.000 0.801 33 A HN 0.434 nan 8.150 nan 0.000 0.452 34 M N -0.559 118.979 119.600 -0.103 0.000 2.159 34 M HA -0.128 4.352 4.480 0.001 0.000 0.263 34 M C 2.177 178.519 176.300 0.070 0.000 1.063 34 M CA 1.576 56.863 55.300 -0.021 0.000 1.110 34 M CB -1.319 31.252 32.600 -0.049 0.000 1.374 34 M HN 0.504 nan 8.290 nan 0.000 0.411 35 G N -0.323 108.488 108.800 0.019 0.000 2.464 35 G HA2 -0.148 3.813 3.960 0.001 0.000 0.217 35 G HA3 -0.148 3.813 3.960 0.001 0.000 0.217 35 G C 1.777 176.681 174.900 0.007 0.000 1.138 35 G CA 0.326 45.420 45.100 -0.011 0.000 0.793 35 G HN 0.419 nan 8.290 nan 0.000 0.539 36 K N -0.158 120.258 120.400 0.027 0.000 2.063 36 K HA 0.226 4.547 4.320 0.001 0.000 0.204 36 K C 2.756 179.398 176.600 0.070 0.000 1.039 36 K CA 0.962 57.272 56.287 0.039 0.000 0.957 36 K CB -0.682 31.842 32.500 0.039 0.000 0.764 36 K HN 0.208 nan 8.250 nan 0.000 0.447 37 L N 0.332 121.624 121.223 0.116 0.000 2.450 37 L HA -0.072 4.268 4.340 0.001 0.000 0.224 37 L C 2.219 179.170 176.870 0.134 0.000 1.149 37 L CA 2.320 57.252 54.840 0.153 0.000 0.816 37 L CB -2.109 40.113 42.059 0.272 0.000 0.932 37 L HN 0.566 nan 8.230 nan 0.000 0.449 38 Y N -3.102 117.266 120.300 0.113 0.000 2.791 38 Y HA 0.451 5.001 4.550 0.001 0.000 0.263 38 Y C 2.197 178.136 175.900 0.065 0.000 1.089 38 Y CA 0.869 59.029 58.100 0.100 0.000 1.253 38 Y CB 0.078 38.620 38.460 0.136 0.000 1.360 38 Y HN 1.351 nan 8.280 nan 0.000 0.569 39 G N -0.043 108.781 108.800 0.041 0.000 2.480 39 G HA2 -0.244 3.717 3.960 0.001 0.000 0.246 39 G HA3 -0.244 3.717 3.960 0.001 0.000 0.246 39 G C 0.944 175.828 174.900 -0.028 0.000 1.073 39 G CA 1.772 46.877 45.100 0.008 0.000 0.643 39 G HN 1.842 nan 8.290 nan 0.000 0.525 40 N N 0.272 118.963 118.700 -0.016 0.000 2.201 40 N HA 0.398 5.139 4.740 0.001 0.000 0.246 40 N C 0.351 175.709 175.510 -0.254 0.000 1.243 40 N CA 1.532 54.509 53.050 -0.121 0.000 0.894 40 N CB -0.095 38.399 38.487 0.011 0.000 0.944 40 N HN 1.031 nan 8.380 nan 0.000 0.408 41 D N -2.805 117.241 120.400 -0.589 0.000 2.145 41 D HA 0.353 4.993 4.640 0.001 0.000 0.157 41 D C -2.114 173.598 176.300 -0.980 0.000 1.106 41 D CA -0.338 53.347 54.000 -0.525 0.000 0.890 41 D CB -0.263 40.330 40.800 -0.344 0.000 3.058 41 D HN 0.364 nan 8.370 nan 0.000 0.495 42 F N 0.878 120.778 119.950 -0.084 0.000 2.588 42 F HA 0.569 5.097 4.527 0.001 0.000 0.314 42 F C 0.820 176.568 175.800 -0.086 0.000 1.069 42 F CA -0.674 57.273 58.000 -0.089 0.000 0.931 42 F CB 2.044 40.973 39.000 -0.118 0.000 1.260 42 F HN 0.121 nan 8.300 nan 0.000 0.465 43 S N 0.892 116.671 115.700 0.132 0.000 2.617 43 S HA 0.186 4.657 4.470 0.001 0.000 0.283 43 S C 0.814 175.438 174.600 0.039 0.000 1.189 43 S CA -0.708 57.521 58.200 0.049 0.000 1.036 43 S CB 1.722 64.941 63.200 0.033 0.000 1.014 43 S HN 0.802 nan 8.310 nan 0.000 0.522 44 Q N 1.399 121.205 119.800 0.010 0.000 2.173 44 Q HA -0.201 4.140 4.340 0.001 0.000 0.208 44 Q C 1.319 177.332 176.000 0.022 0.000 0.989 44 Q CA 2.382 58.188 55.803 0.006 0.000 0.872 44 Q CB -1.026 27.711 28.738 -0.002 0.000 0.909 44 Q HN 0.876 nan 8.270 nan 0.000 0.420 45 T N 0.457 115.026 114.554 0.026 0.000 2.788 45 T HA -0.090 4.261 4.350 0.001 0.000 0.268 45 T C 1.745 176.471 174.700 0.043 0.000 1.044 45 T CA 1.730 63.849 62.100 0.031 0.000 1.139 45 T CB -0.301 68.582 68.868 0.026 0.000 0.867 45 T HN 0.416 nan 8.240 nan 0.000 0.454 46 T N 2.467 117.053 114.554 0.054 0.000 2.701 46 T HA -0.003 4.347 4.350 0.001 0.000 0.263 46 T C 1.954 176.672 174.700 0.031 0.000 1.040 46 T CA 0.708 62.840 62.100 0.053 0.000 1.147 46 T CB -0.250 68.675 68.868 0.094 0.000 0.865 46 T HN 0.183 nan 8.240 nan 0.000 0.426 47 I N 1.581 122.151 120.570 -0.000 0.000 2.264 47 I HA -0.138 4.033 4.170 0.001 0.000 0.248 47 I C 2.699 178.877 176.117 0.101 0.000 1.111 47 I CA 1.156 62.457 61.300 0.000 0.000 1.382 47 I CB -1.637 36.353 38.000 -0.016 0.000 1.060 47 I HN 0.240 nan 8.210 nan 0.000 0.418 48 S N 0.728 116.474 115.700 0.076 0.000 2.348 48 S HA -0.179 4.291 4.470 0.001 0.000 0.221 48 S C 2.207 176.853 174.600 0.076 0.000 1.033 48 S CA 1.173 59.419 58.200 0.078 0.000 1.010 48 S CB -0.143 63.087 63.200 0.050 0.000 0.891 48 S HN 0.355 nan 8.310 nan 0.000 0.442 49 R N -0.926 119.614 120.500 0.066 0.000 2.170 49 R HA -0.097 4.243 4.340 0.001 0.000 0.242 49 R C 2.046 178.380 176.300 0.058 0.000 1.145 49 R CA 1.700 57.831 56.100 0.051 0.000 0.984 49 R CB -0.420 29.909 30.300 0.049 0.000 0.869 49 R HN 0.568 nan 8.270 nan 0.000 0.455 50 F N 1.609 121.523 119.950 -0.061 0.000 2.118 50 F HA -0.063 4.465 4.527 0.001 0.000 0.293 50 F C 1.725 177.493 175.800 -0.053 0.000 1.102 50 F CA 1.255 59.201 58.000 -0.089 0.000 1.247 50 F CB 0.028 38.922 39.000 -0.177 0.000 1.017 50 F HN -0.105 nan 8.300 nan 0.000 0.475 51 E N 0.019 120.287 120.200 0.114 0.000 2.463 51 E HA -0.104 4.247 4.350 0.001 0.000 0.201 51 E C 1.494 178.066 176.600 -0.047 0.000 1.045 51 E CA 0.566 57.000 56.400 0.057 0.000 0.872 51 E CB -0.221 29.601 29.700 0.203 0.000 0.797 51 E HN 0.471 nan 8.360 nan 0.000 0.538 52 A N 0.355 123.137 122.820 -0.064 0.000 2.431 52 A HA 0.215 4.536 4.320 0.001 0.000 0.239 52 A C 0.894 178.425 177.584 -0.089 0.000 1.230 52 A CA -0.337 51.667 52.037 -0.055 0.000 0.928 52 A CB 0.148 19.140 19.000 -0.015 0.000 1.006 52 A HN 0.235 nan 8.150 nan 0.000 0.520 53 L N -0.247 120.876 121.223 -0.166 0.000 3.634 53 L HA -0.214 4.127 4.340 0.001 0.000 0.423 53 L C 0.311 177.139 176.870 -0.071 0.000 1.253 53 L CA 0.387 55.138 54.840 -0.149 0.000 0.885 53 L CB -2.085 39.908 42.059 -0.109 0.000 1.789 53 L HN 0.519 nan 8.230 nan 0.000 0.904 54 N N 0.197 118.866 118.700 -0.051 0.000 2.238 54 N HA 0.362 5.102 4.740 0.001 0.000 0.222 54 N C 0.192 175.699 175.510 -0.005 0.000 1.133 54 N CA 0.051 53.091 53.050 -0.017 0.000 0.854 54 N CB 0.612 39.095 38.487 -0.006 0.000 1.041 54 N HN 0.396 nan 8.380 nan 0.000 0.510 55 L N 0.651 121.865 121.223 -0.015 0.000 2.352 55 L HA 0.353 4.694 4.340 0.001 0.000 0.269 55 L C 0.905 177.780 176.870 0.007 0.000 1.034 55 L CA -0.703 54.140 54.840 0.005 0.000 0.806 55 L CB 1.524 43.594 42.059 0.019 0.000 1.244 55 L HN 0.030 nan 8.230 nan 0.000 0.447 56 S N -0.028 115.686 115.700 0.024 0.000 2.584 56 S HA -0.013 4.457 4.470 0.001 0.000 0.270 56 S C 0.869 175.501 174.600 0.055 0.000 1.346 56 S CA -0.304 57.929 58.200 0.056 0.000 1.018 56 S CB 0.400 63.636 63.200 0.061 0.000 0.899 56 S HN 0.559 nan 8.310 nan 0.000 0.542 57 F N 2.090 122.038 119.950 -0.004 0.000 2.154 57 F HA -0.101 4.426 4.527 0.001 0.000 0.301 57 F C 2.071 177.875 175.800 0.006 0.000 1.087 57 F CA 1.867 59.864 58.000 -0.005 0.000 1.274 57 F CB -0.336 38.660 39.000 -0.006 0.000 1.009 57 F HN 0.663 nan 8.300 nan 0.000 0.485 58 K N -0.075 120.358 120.400 0.054 0.000 2.062 58 K HA -0.151 4.169 4.320 0.001 0.000 0.205 58 K C 2.068 178.621 176.600 -0.078 0.000 1.051 58 K CA 1.077 57.354 56.287 -0.017 0.000 0.941 58 K CB -0.415 32.149 32.500 0.107 0.000 0.719 58 K HN 0.188 nan 8.250 nan 0.000 0.440 59 N N 0.869 119.549 118.700 -0.033 0.000 2.084 59 N HA -0.150 4.590 4.740 0.001 0.000 0.190 59 N C 1.674 177.161 175.510 -0.038 0.000 1.030 59 N CA 1.412 54.450 53.050 -0.019 0.000 0.849 59 N CB 0.020 38.514 38.487 0.012 0.000 1.012 59 N HN 0.057 nan 8.380 nan 0.000 0.423 60 M N 0.734 120.296 119.600 -0.063 0.000 2.082 60 M HA -0.144 4.337 4.480 0.001 0.000 0.258 60 M C 2.224 178.486 176.300 -0.063 0.000 1.071 60 M CA 1.203 56.488 55.300 -0.024 0.000 1.103 60 M CB -1.391 31.094 32.600 -0.192 0.000 1.307 60 M HN 0.088 nan 8.290 nan 0.000 0.409 61 S N 0.198 115.725 115.700 -0.288 0.000 2.368 61 S HA -0.209 4.261 4.470 0.001 0.000 0.226 61 S C 1.900 176.413 174.600 -0.146 0.000 1.044 61 S CA 1.656 59.684 58.200 -0.288 0.000 1.062 61 S CB -0.445 62.508 63.200 -0.412 0.000 0.931 61 S HN 0.402 nan 8.310 nan 0.000 0.440 62 K N 0.607 120.939 120.400 -0.113 0.000 2.209 62 K HA 0.011 4.331 4.320 0.001 0.000 0.204 62 K C 1.981 178.515 176.600 -0.110 0.000 1.048 62 K CA 0.865 57.103 56.287 -0.080 0.000 0.940 62 K CB -0.156 32.317 32.500 -0.045 0.000 0.729 62 K HN 0.331 nan 8.250 nan 0.000 0.451 63 L N 0.645 121.791 121.223 -0.129 0.000 2.168 63 L HA -0.068 4.272 4.340 0.001 0.000 0.203 63 L C 2.517 179.183 176.870 -0.340 0.000 1.078 63 L CA 0.655 55.332 54.840 -0.271 0.000 0.780 63 L CB -0.284 41.588 42.059 -0.312 0.000 0.939 63 L HN 0.129 nan 8.230 nan 0.000 0.451 64 K N 0.600 120.914 120.400 -0.143 0.000 2.071 64 K HA -0.256 4.064 4.320 0.001 0.000 0.217 64 K C -0.716 175.702 176.600 -0.303 0.000 1.054 64 K CA 2.372 58.571 56.287 -0.146 0.000 0.937 64 K CB -1.084 31.375 32.500 -0.068 0.000 0.719 64 K HN 0.188 nan 8.250 nan 0.000 0.454 65 P HA -0.143 nan 4.420 nan 0.000 0.215 65 P C 1.303 178.524 177.300 -0.131 0.000 1.157 65 P CA 1.366 64.356 63.100 -0.184 0.000 0.868 65 P CB -0.045 31.580 31.700 -0.126 0.000 0.788 66 L N -1.658 119.475 121.223 -0.150 0.000 2.081 66 L HA -0.201 4.139 4.340 0.001 0.000 0.212 66 L C 2.456 179.287 176.870 -0.064 0.000 1.080 66 L CA 1.456 56.231 54.840 -0.108 0.000 0.754 66 L CB -0.980 40.961 42.059 -0.197 0.000 0.893 66 L HN -0.018 nan 8.230 nan 0.000 0.433 67 L N -0.939 120.185 121.223 -0.164 0.000 2.162 67 L HA -0.120 4.221 4.340 0.001 0.000 0.205 67 L C 2.574 179.612 176.870 0.281 0.000 1.086 67 L CA 0.627 55.456 54.840 -0.018 0.000 0.778 67 L CB -0.272 41.531 42.059 -0.427 0.000 0.928 67 L HN 0.221 nan 8.230 nan 0.000 0.446 68 E N 1.207 121.474 120.200 0.112 0.000 2.085 68 E HA -0.262 4.089 4.350 0.001 0.000 0.194 68 E C 2.338 179.025 176.600 0.145 0.000 0.994 68 E CA 2.285 58.765 56.400 0.133 0.000 0.801 68 E CB 0.044 29.645 29.700 -0.166 0.000 0.743 68 E HN 0.298 nan 8.360 nan 0.000 0.453 69 K N 0.168 120.627 120.400 0.100 0.000 2.002 69 K HA -0.171 4.150 4.320 0.001 0.000 0.209 69 K C 1.785 178.461 176.600 0.128 0.000 1.048 69 K CA 1.555 57.896 56.287 0.091 0.000 0.930 69 K CB -1.781 30.766 32.500 0.079 0.000 0.714 69 K HN 0.541 nan 8.250 nan 0.000 0.438 70 W N 0.591 121.945 121.300 0.091 0.000 2.342 70 W HA -0.149 4.511 4.660 0.000 0.000 0.297 70 W C 1.711 178.327 176.519 0.162 0.000 1.213 70 W CA 1.623 59.045 57.345 0.129 0.000 1.251 70 W CB -0.342 29.207 29.460 0.148 0.000 1.136 70 W HN 0.258 nan 8.180 nan 0.000 0.526 71 L N 1.379 122.617 121.223 0.024 0.000 1.994 71 L HA -0.191 4.149 4.340 0.001 0.000 0.208 71 L C 2.000 178.680 176.870 -0.317 0.000 1.071 71 L CA 2.545 57.234 54.840 -0.252 0.000 0.745 71 L CB -1.462 40.748 42.059 0.251 0.000 0.892 71 L HN 0.098 nan 8.230 nan 0.000 0.431 72 N N -0.957 117.674 118.700 -0.115 0.000 2.069 72 N HA -0.215 4.525 4.740 0.001 0.000 0.191 72 N C 1.556 176.967 175.510 -0.166 0.000 1.031 72 N CA 1.345 54.334 53.050 -0.101 0.000 0.852 72 N CB -0.160 38.312 38.487 -0.024 0.000 1.018 72 N HN 0.413 nan 8.380 nan 0.000 0.423 73 D N 0.764 121.052 120.400 -0.186 0.000 2.084 73 D HA -0.121 4.520 4.640 0.001 0.000 0.194 73 D C 2.017 178.148 176.300 -0.281 0.000 0.990 73 D CA 1.099 54.993 54.000 -0.178 0.000 0.826 73 D CB -0.152 40.575 40.800 -0.120 0.000 0.971 73 D HN 0.233 nan 8.370 nan 0.000 0.453 74 A N 1.160 123.640 122.820 -0.567 0.000 1.903 74 A HA -0.199 4.121 4.320 0.001 0.000 0.219 74 A C 1.288 178.621 177.584 -0.418 0.000 1.191 74 A CA 1.413 53.058 52.037 -0.655 0.000 0.638 74 A CB -0.375 17.723 19.000 -1.502 0.000 0.823 74 A HN 0.321 nan 8.150 nan 0.000 0.451 103 K N 3.693 124.071 120.400 -0.036 0.000 2.530 103 K HA -0.071 4.250 4.320 0.001 0.000 0.280 103 K C -0.449 176.131 176.600 -0.033 0.000 1.004 103 K CA 0.534 56.804 56.287 -0.028 0.000 1.071 103 K CB 0.621 33.113 32.500 -0.013 0.000 0.876 103 K HN 0.459 nan 8.250 nan 0.000 0.487 104 K N 3.705 124.085 120.400 -0.032 0.000 2.350 104 K HA -0.022 4.299 4.320 0.001 0.000 0.279 104 K C -0.081 176.507 176.600 -0.019 0.000 1.027 104 K CA -0.207 56.060 56.287 -0.033 0.000 0.969 104 K CB 0.582 33.063 32.500 -0.033 0.000 0.954 104 K HN 0.543 nan 8.250 nan 0.000 0.474 105 R N 3.133 123.622 120.500 -0.018 0.000 2.483 105 R HA -0.026 4.315 4.340 0.001 0.000 0.329 105 R C -0.750 175.550 176.300 0.001 0.000 0.961 105 R CA 0.161 56.258 56.100 -0.006 0.000 1.041 105 R CB 0.002 30.297 30.300 -0.007 0.000 0.930 105 R HN 0.570 nan 8.270 nan 0.000 0.413 106 T N 2.862 117.422 114.554 0.011 0.000 2.940 106 T HA -0.036 4.314 4.350 0.001 0.000 0.309 106 T C 0.161 174.873 174.700 0.020 0.000 1.056 106 T CA 0.251 62.361 62.100 0.016 0.000 1.137 106 T CB 1.091 69.977 68.868 0.029 0.000 0.976 106 T HN 0.488 nan 8.240 nan 0.000 0.547 107 S N 3.003 118.711 115.700 0.012 0.000 2.448 107 S HA 0.407 4.878 4.470 0.001 0.000 0.320 107 S C -0.060 174.546 174.600 0.011 0.000 1.071 107 S CA -0.925 57.282 58.200 0.012 0.000 1.113 107 S CB -0.104 63.098 63.200 0.003 0.000 0.972 107 S HN 0.452 nan 8.310 nan 0.000 0.465 108 I N 4.344 124.928 120.570 0.022 0.000 2.308 108 I HA 0.271 4.442 4.170 0.001 0.000 0.293 108 I C 0.593 176.707 176.117 -0.005 0.000 1.078 108 I CA -0.412 60.892 61.300 0.007 0.000 1.292 108 I CB 0.409 38.434 38.000 0.042 0.000 1.423 108 I HN 0.591 nan 8.210 nan 0.000 0.493 109 E N 4.804 124.991 120.200 -0.022 0.000 2.338 109 E HA 0.126 4.477 4.350 0.001 0.000 0.272 109 E C 1.094 177.678 176.600 -0.026 0.000 1.029 109 E CA 0.114 56.502 56.400 -0.019 0.000 0.872 109 E CB 0.989 30.677 29.700 -0.020 0.000 1.015 109 E HN 0.627 nan 8.360 nan 0.000 0.417 110 T N 4.188 118.733 114.554 -0.015 0.000 2.578 110 T HA -0.339 4.012 4.350 0.001 0.000 0.252 110 T C 1.199 175.882 174.700 -0.028 0.000 1.192 110 T CA 2.299 64.390 62.100 -0.015 0.000 1.143 110 T CB -0.631 68.232 68.868 -0.009 0.000 0.848 110 T HN 0.553 nan 8.240 nan 0.000 0.450 111 N N 0.826 119.509 118.700 -0.029 0.000 2.049 111 N HA -0.101 4.640 4.740 0.001 0.000 0.198 111 N C 1.668 177.143 175.510 -0.059 0.000 1.030 111 N CA 1.233 54.262 53.050 -0.036 0.000 0.870 111 N CB -0.606 37.861 38.487 -0.032 0.000 1.045 111 N HN 0.295 nan 8.380 nan 0.000 0.434 112 I N 0.524 121.048 120.570 -0.076 0.000 2.493 112 I HA -0.115 4.055 4.170 0.001 0.000 0.254 112 I C 2.335 178.336 176.117 -0.194 0.000 1.160 112 I CA 0.789 62.012 61.300 -0.128 0.000 1.445 112 I CB -0.336 37.587 38.000 -0.129 0.000 1.086 112 I HN 0.135 nan 8.210 nan 0.000 0.433 113 R N 0.487 120.905 120.500 -0.135 0.000 2.062 113 R HA -0.145 4.196 4.340 0.001 0.000 0.231 113 R C 2.487 178.722 176.300 -0.109 0.000 1.136 113 R CA 1.983 58.004 56.100 -0.132 0.000 0.948 113 R CB -0.360 29.938 30.300 -0.003 0.000 0.845 113 R HN 0.314 nan 8.270 nan 0.000 0.430 114 V N -0.680 119.201 119.914 -0.055 0.000 2.317 114 V HA -0.244 3.877 4.120 0.001 0.000 0.251 114 V C 2.228 178.297 176.094 -0.041 0.000 1.065 114 V CA 2.073 64.358 62.300 -0.025 0.000 1.049 114 V CB -1.295 30.520 31.823 -0.013 0.000 0.651 114 V HN 0.411 nan 8.190 nan 0.000 0.450 115 A N 0.521 123.293 122.820 -0.080 0.000 1.902 115 A HA -0.001 4.320 4.320 0.001 0.000 0.217 115 A C 2.268 179.786 177.584 -0.110 0.000 1.181 115 A CA 2.118 54.109 52.037 -0.077 0.000 0.623 115 A CB -0.658 18.289 19.000 -0.088 0.000 0.818 115 A HN 0.615 nan 8.150 nan 0.000 0.443 116 L N -0.967 120.084 121.223 -0.286 0.000 2.156 116 L HA -0.103 4.238 4.340 0.001 0.000 0.208 116 L C 2.644 179.394 176.870 -0.199 0.000 1.095 116 L CA 0.913 55.424 54.840 -0.548 0.000 0.770 116 L CB -0.405 40.701 42.059 -1.588 0.000 0.914 116 L HN 0.308 nan 8.230 nan 0.000 0.439 117 E N 0.764 120.965 120.200 0.001 0.000 2.072 117 E HA -0.187 4.163 4.350 0.001 0.000 0.191 117 E C 2.133 178.886 176.600 0.255 0.000 0.985 117 E CA 1.177 57.721 56.400 0.240 0.000 0.801 117 E CB 0.053 29.854 29.700 0.168 0.000 0.750 117 E HN 0.425 nan 8.360 nan 0.000 0.452 118 K N 0.289 120.770 120.400 0.135 0.000 2.009 118 K HA -0.105 4.215 4.320 0.001 0.000 0.210 118 K C 2.308 178.999 176.600 0.153 0.000 1.049 118 K CA 1.509 57.867 56.287 0.118 0.000 0.929 118 K CB -0.365 32.172 32.500 0.063 0.000 0.714 118 K HN -0.028 nan 8.250 nan 0.000 0.440 119 S N 0.438 116.245 115.700 0.177 0.000 2.419 119 S HA -0.161 4.309 4.470 0.001 0.000 0.233 119 S C 1.736 176.574 174.600 0.397 0.000 1.016 119 S CA 0.860 59.210 58.200 0.250 0.000 0.974 119 S CB -0.281 63.097 63.200 0.298 0.000 0.786 119 S HN 0.350 nan 8.310 nan 0.000 0.492 120 F N 1.726 121.856 119.950 0.300 0.000 2.206 120 F HA 0.245 4.772 4.527 0.001 0.000 0.298 120 F C 1.637 177.572 175.800 0.224 0.000 1.090 120 F CA 1.005 59.223 58.000 0.364 0.000 1.323 120 F CB -0.242 38.907 39.000 0.248 0.000 1.028 120 F HN 0.180 nan 8.300 nan 0.000 0.492 121 L N -0.303 120.949 121.223 0.047 0.000 2.291 121 L HA -0.095 4.246 4.340 0.001 0.000 0.214 121 L C 2.167 178.993 176.870 -0.073 0.000 1.120 121 L CA 1.006 55.800 54.840 -0.078 0.000 0.799 121 L CB -0.544 41.538 42.059 0.039 0.000 0.925 121 L HN 0.186 nan 8.230 nan 0.000 0.446 122 E N -0.186 120.010 120.200 -0.006 0.000 2.076 122 E HA -0.064 4.286 4.350 0.001 0.000 0.190 122 E C 0.433 177.017 176.600 -0.028 0.000 0.979 122 E CA 0.468 56.867 56.400 -0.001 0.000 0.807 122 E CB 0.414 30.136 29.700 0.036 0.000 0.761 122 E HN 0.161 nan 8.360 nan 0.000 0.454 123 N N -0.524 118.168 118.700 -0.014 0.000 2.542 123 N HA 0.055 4.796 4.740 0.001 0.000 0.288 123 N C -0.756 174.756 175.510 0.004 0.000 1.115 123 N CA -0.037 52.995 53.050 -0.030 0.000 0.924 123 N CB 1.426 39.902 38.487 -0.018 0.000 1.526 123 N HN -0.205 nan 8.380 nan 0.000 0.515 124 Q N 1.503 121.238 119.800 -0.109 0.000 2.378 124 Q HA 0.183 4.523 4.340 0.001 0.000 0.205 124 Q C -0.306 175.845 176.000 0.252 0.000 0.954 124 Q CA 1.163 56.944 55.803 -0.036 0.000 0.901 124 Q CB 0.327 28.941 28.738 -0.207 0.000 0.981 124 Q HN 0.443 nan 8.270 nan 0.000 0.483 125 K N 1.102 121.553 120.400 0.085 0.000 2.954 125 K HA 0.261 4.582 4.320 0.001 0.000 0.171 125 K C -2.619 173.943 176.600 -0.063 0.000 1.079 125 K CA -1.380 54.935 56.287 0.048 0.000 0.908 125 K CB 1.306 33.832 32.500 0.043 0.000 1.142 125 K HN 0.013 nan 8.250 nan 0.000 0.613 126 P HA -0.067 nan 4.420 nan 0.000 0.269 126 P C 0.158 177.357 177.300 -0.169 0.000 1.215 126 P CA 0.137 63.089 63.100 -0.248 0.000 0.780 126 P CB 0.727 32.121 31.700 -0.510 0.000 0.898 127 T N -1.878 112.609 114.554 -0.113 0.000 2.788 127 T HA 0.142 4.493 4.350 0.001 0.000 0.280 127 T C 1.676 176.333 174.700 -0.072 0.000 0.984 127 T CA 0.022 62.079 62.100 -0.071 0.000 0.972 127 T CB -0.157 68.683 68.868 -0.047 0.000 1.039 127 T HN 0.435 nan 8.240 nan 0.000 0.530 128 S N 0.926 116.601 115.700 -0.042 0.000 2.372 128 S HA -0.297 4.173 4.470 0.001 0.000 0.227 128 S C 1.681 176.261 174.600 -0.032 0.000 1.044 128 S CA 1.768 59.951 58.200 -0.029 0.000 1.050 128 S CB -1.004 62.187 63.200 -0.014 0.000 0.901 128 S HN 0.890 nan 8.310 nan 0.000 0.447 129 E N 1.882 122.063 120.200 -0.032 0.000 2.047 129 E HA -0.116 4.235 4.350 0.001 0.000 0.191 129 E C 2.180 178.756 176.600 -0.040 0.000 0.987 129 E CA 1.218 57.601 56.400 -0.029 0.000 0.799 129 E CB -0.428 29.258 29.700 -0.023 0.000 0.752 129 E HN 0.674 nan 8.360 nan 0.000 0.449 130 E N 0.937 121.103 120.200 -0.057 0.000 2.130 130 E HA -0.197 4.154 4.350 0.001 0.000 0.196 130 E C 2.148 178.697 176.600 -0.085 0.000 0.998 130 E CA 1.005 57.362 56.400 -0.072 0.000 0.806 130 E CB -0.232 29.409 29.700 -0.097 0.000 0.738 130 E HN 0.340 nan 8.360 nan 0.000 0.459 131 I N 0.846 121.358 120.570 -0.097 0.000 2.315 131 I HA -0.230 3.941 4.170 0.001 0.000 0.248 131 I C 2.315 178.417 176.117 -0.025 0.000 1.117 131 I CA 1.040 62.293 61.300 -0.078 0.000 1.404 131 I CB -0.328 37.636 38.000 -0.060 0.000 1.071 131 I HN 0.109 nan 8.210 nan 0.000 0.419 132 T N 0.820 115.361 114.554 -0.022 0.000 2.746 132 T HA -0.154 4.197 4.350 0.001 0.000 0.267 132 T C 1.950 176.644 174.700 -0.010 0.000 1.039 132 T CA 1.334 63.429 62.100 -0.009 0.000 1.142 132 T CB -0.131 68.731 68.868 -0.010 0.000 0.866 132 T HN 0.240 nan 8.240 nan 0.000 0.444 133 M N 0.241 119.831 119.600 -0.017 0.000 2.067 133 M HA -0.029 4.452 4.480 0.001 0.000 0.260 133 M C 2.293 178.587 176.300 -0.009 0.000 1.069 133 M CA 1.710 57.002 55.300 -0.014 0.000 1.117 133 M CB -0.651 31.939 32.600 -0.017 0.000 1.334 133 M HN 0.211 nan 8.290 nan 0.000 0.407 134 I N 0.349 120.914 120.570 -0.009 0.000 2.163 134 I HA -0.292 3.878 4.170 0.001 0.000 0.243 134 I C 2.746 178.867 176.117 0.006 0.000 1.085 134 I CA 1.458 62.763 61.300 0.008 0.000 1.347 134 I CB -0.635 37.388 38.000 0.038 0.000 1.044 134 I HN 0.269 nan 8.210 nan 0.000 0.408 135 A N 0.058 122.884 122.820 0.010 0.000 1.883 135 A HA -0.288 4.033 4.320 0.001 0.000 0.217 135 A C 2.153 179.735 177.584 -0.003 0.000 1.186 135 A CA 2.154 54.195 52.037 0.008 0.000 0.624 135 A CB -0.778 18.231 19.000 0.016 0.000 0.822 135 A HN 0.412 nan 8.150 nan 0.000 0.444 136 D N -1.091 119.307 120.400 -0.003 0.000 2.092 136 D HA -0.192 4.449 4.640 0.001 0.000 0.193 136 D C 2.042 178.337 176.300 -0.009 0.000 0.994 136 D CA 1.597 55.594 54.000 -0.006 0.000 0.828 136 D CB -0.240 40.557 40.800 -0.006 0.000 0.963 136 D HN 0.558 nan 8.370 nan 0.000 0.450 137 Q N 0.093 119.887 119.800 -0.010 0.000 2.297 137 Q HA -0.145 4.195 4.340 0.001 0.000 0.208 137 Q C 1.973 177.962 176.000 -0.018 0.000 0.981 137 Q CA 0.828 56.623 55.803 -0.012 0.000 0.876 137 Q CB 0.103 28.835 28.738 -0.010 0.000 0.921 137 Q HN 0.376 nan 8.270 nan 0.000 0.446 138 L N -1.444 119.765 121.223 -0.022 0.000 2.672 138 L HA 0.195 4.536 4.340 0.001 0.000 0.236 138 L C -0.137 176.715 176.870 -0.029 0.000 1.092 138 L CA -0.084 54.736 54.840 -0.034 0.000 0.887 138 L CB 0.214 42.240 42.059 -0.053 0.000 1.168 138 L HN 0.122 nan 8.230 nan 0.000 0.502 139 N N 0.709 119.397 118.700 -0.019 0.000 2.771 139 N HA -0.119 4.622 4.740 0.001 0.000 0.249 139 N C -0.656 174.845 175.510 -0.016 0.000 1.069 139 N CA 0.306 53.347 53.050 -0.015 0.000 0.688 139 N CB -0.416 38.062 38.487 -0.015 0.000 0.928 139 N HN 0.130 nan 8.380 nan 0.000 0.551 140 M N 0.370 119.962 119.600 -0.013 0.000 2.644 140 M HA 0.309 4.790 4.480 0.001 0.000 0.304 140 M C 0.047 176.349 176.300 0.005 0.000 1.215 140 M CA -0.546 54.748 55.300 -0.010 0.000 0.871 140 M CB 1.667 34.254 32.600 -0.022 0.000 1.740 140 M HN 0.037 nan 8.290 nan 0.000 0.464 141 E N 1.165 121.373 120.200 0.013 0.000 2.344 141 E HA 0.075 4.426 4.350 0.001 0.000 0.270 141 E C 0.666 177.286 176.600 0.034 0.000 1.021 141 E CA -0.073 56.339 56.400 0.020 0.000 0.887 141 E CB 1.334 31.047 29.700 0.020 0.000 0.997 141 E HN 0.467 nan 8.360 nan 0.000 0.429 142 K N 2.770 123.188 120.400 0.030 0.000 2.071 142 K HA -0.354 3.967 4.320 0.001 0.000 0.217 142 K C 1.822 178.457 176.600 0.060 0.000 1.054 142 K CA 2.184 58.494 56.287 0.038 0.000 0.937 142 K CB 0.039 32.554 32.500 0.025 0.000 0.719 142 K HN 0.439 nan 8.250 nan 0.000 0.454 143 E N 0.369 120.600 120.200 0.051 0.000 2.070 143 E HA -0.166 4.185 4.350 0.001 0.000 0.197 143 E C 1.833 178.485 176.600 0.088 0.000 1.004 143 E CA 1.572 58.008 56.400 0.061 0.000 0.805 143 E CB -0.294 29.432 29.700 0.043 0.000 0.744 143 E HN 0.172 nan 8.360 nan 0.000 0.451 144 V N 0.659 120.623 119.914 0.083 0.000 2.287 144 V HA -0.273 3.848 4.120 0.001 0.000 0.248 144 V C 2.304 178.507 176.094 0.181 0.000 1.053 144 V CA 1.686 64.051 62.300 0.108 0.000 1.027 144 V CB -0.469 31.399 31.823 0.076 0.000 0.646 144 V HN 0.350 nan 8.190 nan 0.000 0.447 145 I N -0.170 120.502 120.570 0.169 0.000 2.208 145 I HA -0.233 3.937 4.170 0.001 0.000 0.245 145 I C 2.562 178.919 176.117 0.400 0.000 1.097 145 I CA 1.669 63.126 61.300 0.261 0.000 1.363 145 I CB -1.327 36.778 38.000 0.174 0.000 1.051 145 I HN 0.337 nan 8.210 nan 0.000 0.413 146 R N 0.550 121.202 120.500 0.253 0.000 2.091 146 R HA -0.140 4.200 4.340 0.001 0.000 0.238 146 R C 2.278 178.731 176.300 0.255 0.000 1.136 146 R CA 1.504 57.743 56.100 0.232 0.000 0.959 146 R CB -0.020 30.354 30.300 0.124 0.000 0.856 146 R HN 0.202 nan 8.270 nan 0.000 0.437 147 V N -0.439 119.597 119.914 0.203 0.000 2.379 147 V HA -0.217 3.903 4.120 0.001 0.000 0.245 147 V C 1.851 178.019 176.094 0.124 0.000 1.044 147 V CA 1.680 64.060 62.300 0.134 0.000 1.036 147 V CB -0.653 31.224 31.823 0.091 0.000 0.664 147 V HN 0.528 nan 8.190 nan 0.000 0.453 148 W N 0.345 121.665 121.300 0.034 0.000 2.321 148 W HA -0.254 4.406 4.660 0.001 0.000 0.306 148 W C 2.135 178.565 176.519 -0.148 0.000 1.217 148 W CA 1.800 59.106 57.345 -0.066 0.000 1.257 148 W CB -0.368 29.045 29.460 -0.080 0.000 1.145 148 W HN 0.245 nan 8.180 nan 0.000 0.509 149 F N -0.303 119.801 119.950 0.258 0.000 2.146 149 F HA -0.186 4.342 4.527 0.001 0.000 0.298 149 F C 2.921 178.666 175.800 -0.092 0.000 1.096 149 F CA 1.967 60.047 58.000 0.135 0.000 1.275 149 F CB -1.180 38.006 39.000 0.310 0.000 1.008 149 F HN -0.212 nan 8.300 nan 0.000 0.480 150 S N -0.027 115.737 115.700 0.108 0.000 2.368 150 S HA -0.185 4.286 4.470 0.001 0.000 0.225 150 S C 2.075 176.603 174.600 -0.121 0.000 1.030 150 S CA 1.505 59.720 58.200 0.026 0.000 0.999 150 S CB -0.335 62.891 63.200 0.044 0.000 0.844 150 S HN 0.316 nan 8.310 nan 0.000 0.459 151 N N 1.084 119.642 118.700 -0.237 0.000 2.120 151 N HA -0.064 4.677 4.740 0.001 0.000 0.188 151 N C 1.861 177.085 175.510 -0.477 0.000 1.024 151 N CA 0.935 53.791 53.050 -0.323 0.000 0.852 151 N CB -0.522 37.746 38.487 -0.366 0.000 1.003 151 N HN 0.263 nan 8.380 nan 0.000 0.424 152 R N 1.617 121.643 120.500 -0.790 0.000 2.096 152 R HA 0.072 4.412 4.340 0.001 0.000 0.235 152 R C 2.060 178.004 176.300 -0.593 0.000 1.127 152 R CA 1.274 56.767 56.100 -1.013 0.000 0.968 152 R CB -0.122 29.081 30.300 -1.827 0.000 0.861 152 R HN 0.231 nan 8.270 nan 0.000 0.440 153 R N -0.264 120.084 120.500 -0.253 0.000 2.075 153 R HA -0.079 4.262 4.340 0.001 0.000 0.232 153 R C 2.355 178.631 176.300 -0.039 0.000 1.126 153 R CA 1.602 57.720 56.100 0.030 0.000 0.963 153 R CB -0.310 30.074 30.300 0.141 0.000 0.858 153 R HN 0.400 nan 8.270 nan 0.000 0.435 154 Q N 0.787 120.531 119.800 -0.094 0.000 2.112 154 Q HA -0.226 4.115 4.340 0.001 0.000 0.206 154 Q C 2.114 178.056 176.000 -0.097 0.000 0.987 154 Q CA 1.531 57.286 55.803 -0.080 0.000 0.858 154 Q CB -0.146 28.536 28.738 -0.093 0.000 0.905 154 Q HN 0.280 nan 8.270 nan 0.000 0.420 155 K N 0.980 121.279 120.400 -0.168 0.000 2.002 155 K HA -0.239 4.082 4.320 0.001 0.000 0.209 155 K C 1.948 178.494 176.600 -0.090 0.000 1.048 155 K CA 1.536 57.730 56.287 -0.156 0.000 0.930 155 K CB 0.001 32.351 32.500 -0.250 0.000 0.714 155 K HN -0.056 nan 8.250 nan 0.000 0.438 156 E N 1.011 121.169 120.200 -0.070 0.000 2.130 156 E HA -0.194 4.156 4.350 0.001 0.000 0.196 156 E C 1.520 178.135 176.600 0.024 0.000 0.998 156 E CA 1.534 57.951 56.400 0.028 0.000 0.806 156 E CB 0.022 29.818 29.700 0.161 0.000 0.738 156 E HN 0.172 nan 8.360 nan 0.000 0.459 157 K N -0.395 120.010 120.400 0.009 0.000 2.504 157 K HA 0.036 4.357 4.320 0.001 0.000 0.195 157 K C -0.031 176.568 176.600 -0.002 0.000 1.036 157 K CA 0.284 56.576 56.287 0.008 0.000 0.984 157 K CB 0.207 32.710 32.500 0.005 0.000 0.788 157 K HN -0.020 nan 8.250 nan 0.000 0.488 158 R N 0.033 120.525 120.500 -0.013 0.000 2.540 158 R HA 0.605 4.945 4.340 0.001 0.000 0.287 158 R C -0.391 175.904 176.300 -0.009 0.000 0.980 158 R CA -0.491 55.600 56.100 -0.015 0.000 0.966 158 R CB 1.339 31.623 30.300 -0.026 0.000 1.106 158 R HN -0.027 nan 8.270 nan 0.000 0.480 159 I N 0.000 120.567 120.570 -0.006 0.000 2.984 159 I HA 0.000 4.171 4.170 0.001 0.000 0.288 159 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 159 I CB 0.000 38.002 38.000 0.003 0.000 1.214 159 I HN 0.000 nan 8.210 nan 0.000 0.494