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 2vhm_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE KAEAAAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.203 176.300 -0.162 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.041 0.000 1.302 2 R N 0.045 120.453 120.500 -0.153 0.000 2.171 2 R HA 0.020 4.360 4.340 0.000 0.000 0.226 2 R C -0.162 175.698 176.300 -0.732 0.000 1.113 2 R CA 2.323 58.262 56.100 -0.268 0.000 0.887 2 R CB -0.975 29.319 30.300 -0.010 0.000 0.830 2 R HN 0.717 nan 8.270 nan 0.000 0.432 3 H N -0.991 118.084 119.070 0.008 0.000 3.017 3 H HA 0.391 4.947 4.556 0.000 0.000 0.340 3 H C -1.158 174.174 175.328 0.007 0.000 1.014 3 H CA -1.054 54.998 56.048 0.007 0.000 1.341 3 H CB 1.603 31.369 29.762 0.006 0.000 1.739 3 H HN 0.120 nan 8.280 nan 0.000 0.506 4 R N 1.005 121.552 120.500 0.078 0.000 1.430 4 R HA -0.186 4.154 4.340 0.000 0.000 0.469 4 R C -0.850 175.464 176.300 0.023 0.000 1.339 4 R CA 0.175 56.302 56.100 0.046 0.000 1.404 4 R CB -0.178 30.154 30.300 0.053 0.000 3.597 4 R HN 0.731 nan 8.270 nan 0.000 0.523 5 K N 1.654 122.064 120.400 0.017 0.000 2.494 5 K HA 0.264 4.584 4.320 0.000 0.000 0.273 5 K C 0.165 176.771 176.600 0.009 0.000 0.970 5 K CA 1.456 57.749 56.287 0.010 0.000 0.963 5 K CB 0.271 32.778 32.500 0.012 0.000 0.913 5 K HN 0.787 nan 8.250 nan 0.000 0.502 6 S N -0.401 115.302 115.700 0.006 0.000 4.987 6 S HA 0.386 4.856 4.470 0.000 0.000 0.221 6 S C 0.751 175.354 174.600 0.006 0.000 1.194 6 S CA -0.489 57.714 58.200 0.006 0.000 1.457 6 S CB -1.233 61.971 63.200 0.006 0.000 1.616 6 S HN 1.162 nan 8.310 nan 0.000 0.359 7 G N 2.048 110.850 108.800 0.004 0.000 2.588 7 G HA2 -0.127 3.833 3.960 0.000 0.000 0.273 7 G HA3 -0.127 3.833 3.960 0.000 0.000 0.273 7 G C 0.390 175.297 174.900 0.012 0.000 1.211 7 G CA 1.320 46.424 45.100 0.008 0.000 0.958 7 G HN 1.526 nan 8.290 nan 0.000 0.543 8 R N -0.069 120.445 120.500 0.023 0.000 3.953 8 R HA -0.209 4.131 4.340 0.000 0.000 0.448 8 R C 1.286 177.596 176.300 0.018 0.000 1.016 8 R CA 2.766 58.883 56.100 0.027 0.000 1.398 8 R CB -1.966 28.342 30.300 0.013 0.000 2.021 8 R HN 1.336 nan 8.270 nan 0.000 0.538 9 Q N 1.062 120.871 119.800 0.016 0.000 2.293 9 Q HA 0.698 5.038 4.340 0.000 0.000 0.216 9 Q C -0.483 175.544 176.000 0.045 0.000 1.003 9 Q CA -0.920 54.888 55.803 0.009 0.000 0.995 9 Q CB 1.137 29.877 28.738 0.003 0.000 1.172 9 Q HN 0.202 nan 8.270 nan 0.000 0.518 10 L N -3.002 118.251 121.223 0.050 0.000 3.349 10 L HA 0.408 4.748 4.340 0.000 0.000 0.265 10 L C -1.720 175.193 176.870 0.072 0.000 0.964 10 L CA -0.893 53.987 54.840 0.067 0.000 1.103 10 L CB 0.429 42.543 42.059 0.092 0.000 1.838 10 L HN 0.774 nan 8.230 nan 0.000 0.527 11 N N 2.887 121.620 118.700 0.056 0.000 2.750 11 N HA -0.092 4.648 4.740 0.000 0.000 0.307 11 N C -0.235 175.321 175.510 0.077 0.000 1.174 11 N CA 1.752 54.835 53.050 0.056 0.000 0.751 11 N CB -0.242 38.278 38.487 0.055 0.000 1.005 11 N HN 0.828 nan 8.380 nan 0.000 0.570 12 R N -0.554 119.984 120.500 0.063 0.000 4.119 12 R HA -0.015 4.325 4.340 0.000 0.000 0.241 12 R C -1.318 175.020 176.300 0.063 0.000 0.905 12 R CA -0.905 55.243 56.100 0.080 0.000 0.823 12 R CB 0.076 30.495 30.300 0.199 0.000 1.398 12 R HN 0.440 nan 8.270 nan 0.000 0.514 13 N N 0.837 119.574 118.700 0.062 0.000 2.447 13 N HA 0.002 4.742 4.740 0.000 0.000 0.263 13 N C 0.421 175.960 175.510 0.049 0.000 1.226 13 N CA 0.448 53.525 53.050 0.045 0.000 0.906 13 N CB 0.891 39.397 38.487 0.031 0.000 1.060 13 N HN 0.516 nan 8.380 nan 0.000 0.468 14 S N 1.237 116.945 115.700 0.013 0.000 2.428 14 S HA -0.163 4.307 4.470 0.000 0.000 0.240 14 S C 1.386 175.972 174.600 -0.023 0.000 1.036 14 S CA 1.282 59.474 58.200 -0.014 0.000 1.009 14 S CB -0.036 63.155 63.200 -0.015 0.000 0.803 14 S HN 0.607 nan 8.310 nan 0.000 0.486 15 S N -0.712 114.992 115.700 0.008 0.000 2.540 15 S HA 0.172 4.642 4.470 0.000 0.000 0.218 15 S C 1.230 175.861 174.600 0.052 0.000 0.977 15 S CA -0.251 57.954 58.200 0.008 0.000 0.918 15 S CB 0.085 63.292 63.200 0.012 0.000 0.806 15 S HN 0.602 nan 8.310 nan 0.000 0.496 16 H N 3.099 122.143 119.070 -0.043 0.000 2.260 16 H HA 0.132 4.688 4.556 -0.000 0.000 0.304 16 H C 2.000 177.293 175.328 -0.058 0.000 1.059 16 H CA 1.874 57.905 56.048 -0.029 0.000 1.305 16 H CB -0.149 29.607 29.762 -0.009 0.000 1.388 16 H HN 0.141 nan 8.280 nan 0.000 0.496 17 R N 0.252 120.633 120.500 -0.198 0.000 2.290 17 R HA -0.359 3.981 4.340 0.000 0.000 0.232 17 R C 2.330 178.366 176.300 -0.440 0.000 1.110 17 R CA 2.394 58.229 56.100 -0.442 0.000 0.871 17 R CB -1.026 28.934 30.300 -0.567 0.000 0.964 17 R HN 0.554 nan 8.270 nan 0.000 0.410 18 Q N -0.236 119.358 119.800 -0.343 0.000 1.992 18 Q HA -0.344 3.996 4.340 0.000 0.000 0.216 18 Q C 2.311 178.250 176.000 -0.102 0.000 1.047 18 Q CA 2.356 58.035 55.803 -0.207 0.000 0.899 18 Q CB -0.572 28.096 28.738 -0.117 0.000 1.021 18 Q HN 0.584 nan 8.270 nan 0.000 0.421 19 A N 0.978 123.748 122.820 -0.084 0.000 1.894 19 A HA -0.343 3.977 4.320 0.000 0.000 0.220 19 A C 2.057 179.623 177.584 -0.030 0.000 1.237 19 A CA 2.541 54.552 52.037 -0.042 0.000 0.660 19 A CB -0.979 18.008 19.000 -0.021 0.000 0.835 19 A HN 0.600 nan 8.150 nan 0.000 0.461 20 M N -1.888 117.651 119.600 -0.101 0.000 2.082 20 M HA -0.170 4.310 4.480 0.000 0.000 0.258 20 M C 1.919 178.337 176.300 0.197 0.000 1.071 20 M CA 2.317 57.624 55.300 0.012 0.000 1.103 20 M CB -0.282 32.306 32.600 -0.021 0.000 1.307 20 M HN 0.378 nan 8.290 nan 0.000 0.409 21 F N 0.117 120.001 119.950 -0.109 0.000 2.234 21 F HA -0.080 4.447 4.527 0.000 0.000 0.299 21 F C 2.580 178.347 175.800 -0.056 0.000 1.087 21 F CA 1.238 59.196 58.000 -0.069 0.000 1.340 21 F CB -1.239 37.727 39.000 -0.057 0.000 1.031 21 F HN 0.258 nan 8.300 nan 0.000 0.500 22 R N 0.312 120.900 120.500 0.147 0.000 2.159 22 R HA -0.168 4.172 4.340 0.000 0.000 0.237 22 R C 1.827 178.145 176.300 0.029 0.000 1.131 22 R CA 1.389 57.524 56.100 0.059 0.000 0.982 22 R CB -0.111 30.206 30.300 0.030 0.000 0.868 22 R HN 0.197 nan 8.270 nan 0.000 0.453 23 N N -0.081 118.638 118.700 0.032 0.000 2.349 23 N HA -0.090 4.650 4.740 0.000 0.000 0.180 23 N C 1.589 177.093 175.510 -0.011 0.000 1.024 23 N CA 1.162 54.216 53.050 0.006 0.000 0.869 23 N CB -0.198 38.295 38.487 0.010 0.000 1.022 23 N HN 0.227 nan 8.380 nan 0.000 0.433 24 M N 1.027 120.611 119.600 -0.027 0.000 2.074 24 M HA -0.062 4.418 4.480 0.000 0.000 0.259 24 M C 1.988 178.248 176.300 -0.067 0.000 1.079 24 M CA 1.958 57.214 55.300 -0.073 0.000 1.119 24 M CB -0.288 32.210 32.600 -0.170 0.000 1.297 24 M HN 0.066 nan 8.290 nan 0.000 0.416 25 A N 0.408 123.184 122.820 -0.074 0.000 1.997 25 A HA -0.136 4.184 4.320 0.000 0.000 0.221 25 A C 2.303 179.860 177.584 -0.045 0.000 1.172 25 A CA 2.154 54.159 52.037 -0.053 0.000 0.645 25 A CB -1.949 17.043 19.000 -0.014 0.000 0.813 25 A HN 0.788 nan 8.150 nan 0.000 0.454 26 G N -0.889 107.890 108.800 -0.035 0.000 2.446 26 G HA2 -0.177 3.784 3.960 0.000 0.000 0.217 26 G HA3 -0.177 3.784 3.960 0.000 0.000 0.217 26 G C 1.832 176.690 174.900 -0.070 0.000 1.168 26 G CA 1.373 46.442 45.100 -0.051 0.000 0.771 26 G HN 0.535 nan 8.290 nan 0.000 0.551 27 S N 0.416 116.091 115.700 -0.041 0.000 2.371 27 S HA -0.065 4.405 4.470 0.000 0.000 0.224 27 S C 2.142 176.750 174.600 0.013 0.000 1.029 27 S CA 0.897 59.085 58.200 -0.020 0.000 0.978 27 S CB -0.329 62.929 63.200 0.096 0.000 0.833 27 S HN 0.258 nan 8.310 nan 0.000 0.466 28 L N 2.962 124.194 121.223 0.015 0.000 2.064 28 L HA -0.165 4.175 4.340 0.000 0.000 0.216 28 L C 2.105 178.957 176.870 -0.031 0.000 1.077 28 L CA 1.873 56.719 54.840 0.009 0.000 0.766 28 L CB -0.973 41.064 42.059 -0.037 0.000 0.890 28 L HN 0.287 nan 8.230 nan 0.000 0.435 29 V N -1.859 118.005 119.914 -0.084 0.000 2.548 29 V HA -0.141 3.979 4.120 0.000 0.000 0.249 29 V C 2.649 178.649 176.094 -0.157 0.000 1.055 29 V CA 1.647 63.875 62.300 -0.120 0.000 1.065 29 V CB -1.193 30.548 31.823 -0.137 0.000 0.681 29 V HN 0.481 nan 8.190 nan 0.000 0.462 30 R N -0.369 119.991 120.500 -0.234 0.000 2.096 30 R HA -0.078 4.262 4.340 0.000 0.000 0.235 30 R C 1.658 177.669 176.300 -0.481 0.000 1.127 30 R CA 1.588 57.447 56.100 -0.402 0.000 0.968 30 R CB -0.104 29.864 30.300 -0.554 0.000 0.861 30 R HN 0.795 nan 8.270 nan 0.000 0.440 31 H N -2.431 116.609 119.070 -0.051 0.000 3.980 31 H HA 0.257 4.814 4.556 0.000 0.000 0.225 31 H C 0.953 176.259 175.328 -0.037 0.000 1.531 31 H CA 0.118 56.142 56.048 -0.039 0.000 1.357 31 H CB 0.165 29.905 29.762 -0.037 0.000 0.873 31 H HN 0.134 nan 8.280 nan 0.000 0.645 32 E N -0.005 120.282 120.200 0.146 0.000 2.701 32 E HA 0.246 4.596 4.350 0.000 0.000 0.201 32 E C -0.494 176.140 176.600 0.057 0.000 0.961 32 E CA 0.100 56.536 56.400 0.061 0.000 1.659 32 E CB 0.832 30.558 29.700 0.044 0.000 1.970 32 E HN 0.338 nan 8.360 nan 0.000 1.021 33 I N 2.422 123.030 120.570 0.062 0.000 2.934 33 I HA 0.486 4.656 4.170 0.000 0.000 0.306 33 I C -0.217 175.872 176.117 -0.046 0.000 1.110 33 I CA -1.558 59.771 61.300 0.049 0.000 1.019 33 I CB 2.060 40.152 38.000 0.152 0.000 1.227 33 I HN 0.116 nan 8.210 nan 0.000 0.434 34 I N 1.152 121.649 120.570 -0.122 0.000 3.516 34 I HA 0.588 4.758 4.170 0.000 0.000 0.307 34 I C -1.394 174.436 176.117 -0.478 0.000 1.157 34 I CA -1.141 60.010 61.300 -0.248 0.000 0.983 34 I CB 1.869 39.765 38.000 -0.173 0.000 1.351 34 I HN 0.641 nan 8.210 nan 0.000 0.484 35 K N 1.111 121.231 120.400 -0.467 0.000 2.664 35 K HA 0.582 4.902 4.320 0.000 0.000 0.234 35 K C -0.582 175.841 176.600 -0.294 0.000 0.980 35 K CA -0.392 55.556 56.287 -0.566 0.000 0.996 35 K CB 1.330 33.410 32.500 -0.699 0.000 1.190 35 K HN 0.870 nan 8.250 nan 0.000 0.479 36 T N -1.141 113.281 114.554 -0.220 0.000 2.762 36 T HA 0.424 4.774 4.350 0.000 0.000 0.272 36 T C 0.164 174.798 174.700 -0.110 0.000 0.982 36 T CA -0.627 61.382 62.100 -0.153 0.000 1.013 36 T CB 1.078 69.849 68.868 -0.162 0.000 1.309 36 T HN 0.328 nan 8.240 nan 0.000 0.572 37 T N 2.217 116.719 114.554 -0.087 0.000 2.855 37 T HA 0.125 4.475 4.350 0.000 0.000 0.314 37 T C 1.457 176.126 174.700 -0.052 0.000 1.077 37 T CA -0.652 61.416 62.100 -0.053 0.000 1.095 37 T CB 0.283 69.132 68.868 -0.032 0.000 0.987 37 T HN 0.580 nan 8.240 nan 0.000 0.546 38 L N 2.841 124.045 121.223 -0.031 0.000 1.943 38 L HA -0.028 4.312 4.340 0.000 0.000 0.215 38 L C -0.802 176.057 176.870 -0.018 0.000 1.074 38 L CA 2.280 57.106 54.840 -0.024 0.000 0.759 38 L CB -2.118 39.932 42.059 -0.015 0.000 0.888 38 L HN 0.433 nan 8.230 nan 0.000 0.433 39 P HA -0.231 nan 4.420 nan 0.000 0.214 39 P C 1.503 178.800 177.300 -0.005 0.000 1.172 39 P CA 1.960 65.067 63.100 0.012 0.000 0.925 39 P CB -0.121 31.598 31.700 0.032 0.000 0.793 40 K N -0.702 119.677 120.400 -0.035 0.000 2.097 40 K HA -0.267 4.053 4.320 0.000 0.000 0.214 40 K C 2.122 178.620 176.600 -0.171 0.000 1.052 40 K CA 2.040 58.240 56.287 -0.144 0.000 0.932 40 K CB -0.958 31.413 32.500 -0.216 0.000 0.716 40 K HN 0.091 nan 8.250 nan 0.000 0.455 41 A N 1.581 124.334 122.820 -0.112 0.000 1.859 41 A HA -0.283 4.037 4.320 0.000 0.000 0.217 41 A C 2.100 179.657 177.584 -0.046 0.000 1.198 41 A CA 2.199 54.185 52.037 -0.085 0.000 0.629 41 A CB -0.569 18.400 19.000 -0.051 0.000 0.830 41 A HN 0.224 nan 8.150 nan 0.000 0.446 42 K N -0.379 120.012 120.400 -0.016 0.000 2.152 42 K HA -0.181 4.139 4.320 0.000 0.000 0.206 42 K C 1.862 178.481 176.600 0.032 0.000 1.048 42 K CA 2.038 58.332 56.287 0.012 0.000 0.933 42 K CB -0.181 32.330 32.500 0.018 0.000 0.721 42 K HN 0.526 nan 8.250 nan 0.000 0.447 43 E N -0.556 119.672 120.200 0.046 0.000 2.086 43 E HA -0.028 4.322 4.350 0.000 0.000 0.190 43 E C 1.587 178.266 176.600 0.132 0.000 0.975 43 E CA 0.477 56.952 56.400 0.126 0.000 0.813 43 E CB -0.180 29.669 29.700 0.248 0.000 0.768 43 E HN 0.187 nan 8.360 nan 0.000 0.457 44 L N 1.318 122.538 121.223 -0.005 0.000 2.151 44 L HA -0.274 4.066 4.340 0.000 0.000 0.215 44 L C 2.068 178.956 176.870 0.030 0.000 1.084 44 L CA 1.796 56.599 54.840 -0.061 0.000 0.764 44 L CB -0.423 41.520 42.059 -0.194 0.000 0.891 44 L HN 0.044 nan 8.230 nan 0.000 0.435 45 R N -0.737 119.782 120.500 0.032 0.000 2.122 45 R HA -0.235 4.105 4.340 0.000 0.000 0.236 45 R C 2.420 178.759 176.300 0.065 0.000 1.129 45 R CA 2.166 58.295 56.100 0.048 0.000 0.925 45 R CB -0.381 29.949 30.300 0.049 0.000 0.850 45 R HN 0.296 nan 8.270 nan 0.000 0.431 46 R N -0.290 120.257 120.500 0.078 0.000 2.228 46 R HA -0.189 4.151 4.340 0.000 0.000 0.259 46 R C 1.910 178.257 176.300 0.079 0.000 1.183 46 R CA 2.004 58.151 56.100 0.078 0.000 1.002 46 R CB -0.181 30.172 30.300 0.088 0.000 0.879 46 R HN 0.412 nan 8.270 nan 0.000 0.467 47 V N -4.611 115.358 119.914 0.093 0.000 3.604 47 V HA 0.109 4.229 4.120 0.000 0.000 0.277 47 V C 1.353 177.478 176.094 0.053 0.000 1.399 47 V CA 0.146 62.498 62.300 0.087 0.000 1.034 47 V CB 1.059 32.971 31.823 0.149 0.000 0.824 47 V HN -0.052 nan 8.190 nan 0.000 0.439 48 V N -0.024 119.910 119.914 0.035 0.000 3.431 48 V HA 0.199 4.319 4.120 0.000 0.000 0.253 48 V C 2.378 178.471 176.094 -0.001 0.000 1.184 48 V CA 1.228 63.526 62.300 -0.004 0.000 1.104 48 V CB 0.058 31.862 31.823 -0.031 0.000 0.799 48 V HN 0.477 nan 8.190 nan 0.000 0.462 49 E N 0.665 120.889 120.200 0.041 0.000 2.112 49 E HA -0.084 4.266 4.350 0.000 0.000 0.190 49 E C -0.562 176.086 176.600 0.081 0.000 0.979 49 E CA 1.066 57.514 56.400 0.081 0.000 0.814 49 E CB -0.681 29.083 29.700 0.107 0.000 0.762 49 E HN 0.537 nan 8.360 nan 0.000 0.460 50 P HA -0.110 nan 4.420 nan 0.000 0.215 50 P C 1.123 178.460 177.300 0.062 0.000 1.157 50 P CA 0.793 63.930 63.100 0.062 0.000 0.859 50 P CB 0.097 31.829 31.700 0.052 0.000 0.786 51 L N -1.182 120.068 121.223 0.044 0.000 2.261 51 L HA -0.158 4.182 4.340 0.000 0.000 0.216 51 L C 2.202 179.093 176.870 0.036 0.000 1.114 51 L CA 1.506 56.366 54.840 0.034 0.000 0.777 51 L CB -1.195 40.864 42.059 -0.001 0.000 0.910 51 L HN 0.003 nan 8.230 nan 0.000 0.440 52 I N -0.511 120.078 120.570 0.032 0.000 2.277 52 I HA -0.170 4.001 4.170 0.000 0.000 0.243 52 I C 2.338 178.537 176.117 0.136 0.000 1.094 52 I CA 1.685 63.010 61.300 0.042 0.000 1.393 52 I CB -1.203 36.794 38.000 -0.005 0.000 1.078 52 I HN 0.397 nan 8.210 nan 0.000 0.417 53 T N -0.431 114.204 114.554 0.134 0.000 3.139 53 T HA -0.096 4.254 4.350 0.000 0.000 0.267 53 T C 0.786 175.558 174.700 0.120 0.000 1.164 53 T CA 0.270 62.445 62.100 0.125 0.000 1.075 53 T CB -0.788 68.136 68.868 0.093 0.000 0.904 53 T HN -0.024 nan 8.240 nan 0.000 0.540 54 L N 1.530 122.847 121.223 0.156 0.000 2.466 54 L HA 0.629 4.969 4.340 0.000 0.000 0.248 54 L C 0.897 177.962 176.870 0.325 0.000 1.240 54 L CA -0.265 54.703 54.840 0.212 0.000 1.180 54 L CB -0.610 41.619 42.059 0.283 0.000 1.413 54 L HN 0.367 nan 8.230 nan 0.000 0.406 55 A N 0.759 123.689 122.820 0.184 0.000 2.713 55 A HA 0.259 4.579 4.320 0.000 0.000 0.212 55 A C 1.712 179.320 177.584 0.040 0.000 2.263 55 A CA -0.223 51.923 52.037 0.183 0.000 1.645 55 A CB -0.013 19.085 19.000 0.164 0.000 1.159 55 A HN 0.291 nan 8.150 nan 0.000 0.394 56 K N 0.444 120.862 120.400 0.029 0.000 2.374 56 K HA -0.160 4.160 4.320 0.000 0.000 0.202 56 K C 0.903 177.459 176.600 -0.073 0.000 1.044 56 K CA 1.592 57.871 56.287 -0.012 0.000 0.933 56 K CB -0.567 31.932 32.500 -0.002 0.000 0.745 56 K HN 0.548 nan 8.250 nan 0.000 0.474 57 T N 1.429 115.918 114.554 -0.108 0.000 4.029 57 T HA -0.038 4.312 4.350 0.000 0.000 0.226 57 T C -0.386 174.100 174.700 -0.357 0.000 0.838 57 T CA -0.438 61.560 62.100 -0.169 0.000 0.907 57 T CB -0.583 68.213 68.868 -0.120 0.000 1.296 57 T HN -0.034 nan 8.240 nan 0.000 0.711 58 D N 2.610 122.811 120.400 -0.331 0.000 2.385 58 D HA 0.265 4.905 4.640 0.000 0.000 0.260 58 D C -0.044 176.086 176.300 -0.282 0.000 1.326 58 D CA 0.397 54.140 54.000 -0.429 0.000 1.023 58 D CB -0.233 40.455 40.800 -0.187 0.000 1.083 58 D HN 0.681 nan 8.370 nan 0.000 0.517 59 S N 0.327 115.830 115.700 -0.330 0.000 2.663 59 S HA 0.096 4.566 4.470 0.000 0.000 0.264 59 S C 1.047 175.580 174.600 -0.111 0.000 1.112 59 S CA -0.254 57.852 58.200 -0.156 0.000 0.823 59 S CB 0.298 63.430 63.200 -0.113 0.000 1.111 59 S HN 0.191 nan 8.310 nan 0.000 0.476 60 V N -0.835 119.054 119.914 -0.041 0.000 2.380 60 V HA 0.060 4.180 4.120 0.000 0.000 0.251 60 V C 2.379 178.470 176.094 -0.004 0.000 1.063 60 V CA 2.122 64.421 62.300 -0.002 0.000 1.055 60 V CB -1.965 29.857 31.823 -0.002 0.000 0.657 60 V HN 1.577 nan 8.190 nan 0.000 0.455 61 A N 0.085 122.885 122.820 -0.034 0.000 2.253 61 A HA 0.029 4.349 4.320 0.000 0.000 0.203 61 A C 1.653 179.222 177.584 -0.025 0.000 1.272 61 A CA 1.577 53.599 52.037 -0.026 0.000 0.847 61 A CB -0.891 18.086 19.000 -0.037 0.000 0.772 61 A HN 0.693 nan 8.150 nan 0.000 0.494 62 N N -1.550 117.135 118.700 -0.024 0.000 2.297 62 N HA 0.091 4.831 4.740 0.000 0.000 0.247 62 N C 0.268 175.969 175.510 0.319 0.000 1.138 62 N CA -0.054 53.032 53.050 0.059 0.000 0.813 62 N CB 0.101 38.343 38.487 -0.409 0.000 1.496 62 N HN 0.149 nan 8.380 nan 0.000 0.480 63 R N 1.591 122.240 120.500 0.248 0.000 4.330 63 R HA 0.064 4.404 4.340 0.000 0.000 0.161 63 R C 0.799 177.218 176.300 0.198 0.000 1.942 63 R CA 0.265 56.537 56.100 0.287 0.000 1.438 63 R CB -0.458 29.973 30.300 0.219 0.000 1.348 63 R HN 0.099 nan 8.270 nan 0.000 0.793 64 R N 0.116 120.739 120.500 0.205 0.000 1.728 64 R HA 0.315 4.655 4.340 0.000 0.000 0.126 64 R C -0.389 175.995 176.300 0.141 0.000 2.075 64 R CA -0.242 55.936 56.100 0.131 0.000 1.805 64 R CB -0.458 29.912 30.300 0.116 0.000 1.352 64 R HN 0.194 nan 8.270 nan 0.000 0.493 65 L N 1.231 122.525 121.223 0.119 0.000 2.385 65 L HA 0.391 4.731 4.340 0.000 0.000 0.281 65 L C -0.118 176.826 176.870 0.124 0.000 1.106 65 L CA 0.707 55.614 54.840 0.112 0.000 0.856 65 L CB 0.562 42.663 42.059 0.070 0.000 1.186 65 L HN 0.646 nan 8.230 nan 0.000 0.453 66 A N 4.001 126.942 122.820 0.202 0.000 2.233 66 A HA 0.170 4.490 4.320 0.000 0.000 0.163 66 A C 0.634 178.262 177.584 0.075 0.000 1.845 66 A CA -0.131 51.984 52.037 0.131 0.000 1.390 66 A CB -0.190 18.916 19.000 0.176 0.000 1.601 66 A HN 0.434 nan 8.150 nan 0.000 0.398 67 F N 0.577 120.527 119.950 -0.000 0.000 2.701 67 F HA 0.621 5.148 4.527 0.000 0.000 0.295 67 F C 1.344 177.142 175.800 -0.002 0.000 1.165 67 F CA 0.637 58.637 58.000 -0.001 0.000 1.399 67 F CB 0.662 39.665 39.000 0.005 0.000 0.996 67 F HN 0.365 nan 8.300 nan 0.000 0.513 68 A N -1.360 121.529 122.820 0.116 0.000 2.399 68 A HA 0.092 4.412 4.320 0.000 0.000 0.218 68 A C 1.466 179.071 177.584 0.036 0.000 2.864 68 A CA -0.380 51.696 52.037 0.064 0.000 1.547 68 A CB -0.210 18.835 19.000 0.075 0.000 0.283 68 A HN -0.041 nan 8.150 nan 0.000 0.542 69 R N 1.470 121.990 120.500 0.033 0.000 2.389 69 R HA 0.131 4.471 4.340 0.000 0.000 0.210 69 R C -0.156 176.132 176.300 -0.021 0.000 1.157 69 R CA 1.458 57.562 56.100 0.007 0.000 1.169 69 R CB -1.521 28.779 30.300 -0.001 0.000 1.004 69 R HN 0.885 nan 8.270 nan 0.000 0.482 70 T N -1.743 112.801 114.554 -0.017 0.000 2.922 70 T HA -0.098 4.252 4.350 0.000 0.000 0.419 70 T C 0.178 174.854 174.700 -0.039 0.000 1.272 70 T CA -0.388 61.689 62.100 -0.038 0.000 0.996 70 T CB -0.133 68.694 68.868 -0.070 0.000 1.558 70 T HN 0.509 nan 8.240 nan 0.000 0.428 71 R N 2.020 122.502 120.500 -0.030 0.000 2.395 71 R HA -0.004 4.336 4.340 0.000 0.000 0.202 71 R C -0.370 175.883 176.300 -0.078 0.000 1.088 71 R CA 1.217 57.300 56.100 -0.028 0.000 1.090 71 R CB -0.069 30.224 30.300 -0.013 0.000 0.876 71 R HN 0.476 nan 8.270 nan 0.000 0.477 72 D N -0.265 120.069 120.400 -0.111 0.000 2.364 72 D HA 0.169 4.809 4.640 0.000 0.000 0.251 72 D C -0.184 175.999 176.300 -0.196 0.000 1.282 72 D CA -0.465 53.444 54.000 -0.152 0.000 0.927 72 D CB 0.465 41.200 40.800 -0.108 0.000 1.267 72 D HN 0.022 nan 8.370 nan 0.000 0.531 73 N N 1.697 120.209 118.700 -0.312 0.000 1.300 73 N HA -0.407 4.333 4.740 0.000 0.000 0.110 73 N C 1.325 176.714 175.510 -0.203 0.000 0.359 73 N CA 2.172 55.032 53.050 -0.318 0.000 0.807 73 N CB -0.391 37.863 38.487 -0.387 0.000 0.661 73 N HN 0.650 nan 8.380 nan 0.000 1.393 74 E N -0.221 119.876 120.200 -0.171 0.000 3.022 74 E HA -0.400 3.950 4.350 0.000 0.000 0.210 74 E C 1.587 178.099 176.600 -0.147 0.000 0.881 74 E CA 2.441 58.760 56.400 -0.136 0.000 1.524 74 E CB -0.917 28.710 29.700 -0.121 0.000 1.544 74 E HN 0.508 nan 8.360 nan 0.000 0.432 75 I N 0.452 120.932 120.570 -0.149 0.000 2.502 75 I HA -0.214 3.956 4.170 0.000 0.000 0.258 75 I C 2.374 178.373 176.117 -0.196 0.000 1.172 75 I CA 1.345 62.550 61.300 -0.159 0.000 1.430 75 I CB -0.064 37.850 38.000 -0.143 0.000 1.086 75 I HN 0.273 nan 8.210 nan 0.000 0.440 76 V N 0.549 120.335 119.914 -0.214 0.000 2.649 76 V HA -0.064 4.056 4.120 0.000 0.000 0.248 76 V C 2.512 178.367 176.094 -0.398 0.000 1.054 76 V CA 1.371 63.485 62.300 -0.311 0.000 1.073 76 V CB 0.038 31.723 31.823 -0.230 0.000 0.699 76 V HN 0.530 nan 8.190 nan 0.000 0.463 77 A N 0.390 123.074 122.820 -0.228 0.000 1.851 77 A HA -0.307 4.013 4.320 0.000 0.000 0.216 77 A C 2.149 179.635 177.584 -0.164 0.000 1.195 77 A CA 2.500 54.449 52.037 -0.147 0.000 0.622 77 A CB -0.761 18.192 19.000 -0.077 0.000 0.831 77 A HN 0.553 nan 8.150 nan 0.000 0.444 78 K N -0.282 120.027 120.400 -0.152 0.000 2.071 78 K HA -0.205 4.115 4.320 0.000 0.000 0.217 78 K C 1.771 178.272 176.600 -0.165 0.000 1.054 78 K CA 2.141 58.349 56.287 -0.131 0.000 0.937 78 K CB -0.704 31.715 32.500 -0.135 0.000 0.719 78 K HN 0.418 nan 8.250 nan 0.000 0.454 79 L N -0.452 120.596 121.223 -0.291 0.000 2.129 79 L HA -0.148 4.192 4.340 0.000 0.000 0.212 79 L C 0.612 177.328 176.870 -0.256 0.000 1.087 79 L CA 1.246 55.885 54.840 -0.336 0.000 0.757 79 L CB -0.121 41.663 42.059 -0.459 0.000 0.896 79 L HN 0.367 nan 8.230 nan 0.000 0.434 80 F N -4.549 115.402 119.950 0.002 0.000 2.556 80 F HA 0.405 4.932 4.527 -0.000 0.000 0.384 80 F C 0.532 176.341 175.800 0.014 0.000 1.493 80 F CA -0.923 57.087 58.000 0.016 0.000 1.119 80 F CB -1.104 37.909 39.000 0.023 0.000 1.280 80 F HN -0.255 nan 8.300 nan 0.000 0.525 81 N N 0.910 119.687 118.700 0.129 0.000 2.591 81 N HA 0.119 4.859 4.740 0.000 0.000 0.200 81 N C 1.306 176.863 175.510 0.078 0.000 1.040 81 N CA 1.374 54.482 53.050 0.097 0.000 0.911 81 N CB 0.449 38.961 38.487 0.041 0.000 1.259 81 N HN 0.492 nan 8.380 nan 0.000 0.438 82 E N -0.577 119.654 120.200 0.051 0.000 2.476 82 E HA 0.152 4.502 4.350 0.000 0.000 0.193 82 E C 0.981 177.623 176.600 0.070 0.000 0.966 82 E CA -0.084 56.346 56.400 0.050 0.000 1.114 82 E CB -0.036 29.677 29.700 0.021 0.000 1.151 82 E HN -0.048 nan 8.360 nan 0.000 0.487 83 L N 1.808 123.052 121.223 0.036 0.000 2.450 83 L HA 0.034 4.374 4.340 0.000 0.000 0.224 83 L C 1.631 178.564 176.870 0.104 0.000 1.149 83 L CA 1.399 56.262 54.840 0.038 0.000 0.816 83 L CB -0.622 41.397 42.059 -0.067 0.000 0.932 83 L HN 0.217 nan 8.230 nan 0.000 0.449 84 G N -0.215 108.665 108.800 0.133 0.000 2.679 84 G HA2 -0.157 3.803 3.960 0.000 0.000 0.214 84 G HA3 -0.157 3.803 3.960 0.000 0.000 0.214 84 G C -0.638 174.382 174.900 0.200 0.000 1.315 84 G CA 0.764 45.987 45.100 0.204 0.000 0.836 84 G HN 0.295 nan 8.290 nan 0.000 0.580 85 P HA -0.163 nan 4.420 nan 0.000 0.218 85 P C 1.849 179.249 177.300 0.168 0.000 1.152 85 P CA 1.169 64.349 63.100 0.133 0.000 0.857 85 P CB -0.112 31.649 31.700 0.102 0.000 0.787 86 R N -1.412 119.211 120.500 0.206 0.000 2.446 86 R HA -0.192 4.148 4.340 0.000 0.000 0.206 86 R C 1.453 177.947 176.300 0.323 0.000 1.011 86 R CA 1.596 57.846 56.100 0.250 0.000 0.780 86 R CB -1.314 29.154 30.300 0.281 0.000 0.782 86 R HN 0.128 nan 8.270 nan 0.000 0.428 87 F N 0.991 121.038 119.950 0.162 0.000 2.777 87 F HA 0.282 4.809 4.527 -0.000 0.000 0.291 87 F C 0.556 176.262 175.800 -0.156 0.000 1.187 87 F CA -0.924 56.949 58.000 -0.211 0.000 1.406 87 F CB -0.271 38.193 39.000 -0.894 0.000 0.982 87 F HN 0.156 nan 8.300 nan 0.000 0.509 88 A N -0.677 122.215 122.820 0.119 0.000 2.305 88 A HA 0.187 4.507 4.320 0.000 0.000 0.236 88 A C 1.742 179.290 177.584 -0.060 0.000 1.392 88 A CA 1.069 53.136 52.037 0.049 0.000 1.205 88 A CB -0.558 18.507 19.000 0.107 0.000 0.881 88 A HN 0.321 nan 8.150 nan 0.000 0.558 89 S N -1.458 114.117 115.700 -0.207 0.000 2.691 89 S HA 0.234 4.704 4.470 0.000 0.000 0.258 89 S C 0.815 175.176 174.600 -0.398 0.000 1.078 89 S CA -0.214 57.852 58.200 -0.223 0.000 1.000 89 S CB 0.157 63.279 63.200 -0.131 0.000 0.942 89 S HN 0.520 nan 8.310 nan 0.000 0.521 90 R N 1.097 121.137 120.500 -0.767 0.000 2.782 90 R HA 0.758 5.098 4.340 0.000 0.000 0.258 90 R C 0.882 176.890 176.300 -0.488 0.000 1.055 90 R CA 0.102 55.739 56.100 -0.772 0.000 1.065 90 R CB 0.542 29.996 30.300 -1.410 0.000 1.172 90 R HN 0.267 nan 8.270 nan 0.000 0.510 91 A N 0.605 123.239 122.820 -0.309 0.000 3.370 91 A HA 0.193 4.513 4.320 0.000 0.000 0.144 91 A C 1.405 178.918 177.584 -0.117 0.000 1.018 91 A CA 1.182 53.122 52.037 -0.161 0.000 1.131 91 A CB -1.250 17.692 19.000 -0.097 0.000 1.121 91 A HN 0.665 nan 8.150 nan 0.000 0.590 92 G N -1.902 106.875 108.800 -0.038 0.000 2.832 92 G HA2 0.355 4.315 3.960 0.000 0.000 0.187 92 G HA3 0.355 4.315 3.960 0.000 0.000 0.187 92 G C 1.197 176.140 174.900 0.071 0.000 1.817 92 G CA 0.631 45.754 45.100 0.037 0.000 0.896 92 G HN 1.953 nan 8.290 nan 0.000 0.453 93 G N -0.505 108.349 108.800 0.090 0.000 2.332 93 G HA2 -0.308 3.652 3.960 0.000 0.000 0.275 93 G HA3 -0.308 3.652 3.960 0.000 0.000 0.275 93 G C 0.759 175.784 174.900 0.208 0.000 0.825 93 G CA 1.192 46.366 45.100 0.123 0.000 1.070 93 G HN 0.421 nan 8.290 nan 0.000 0.470 94 Y N 0.953 121.343 120.300 0.151 0.000 2.153 94 Y HA 0.010 4.560 4.550 0.000 0.000 0.289 94 Y C 2.544 178.514 175.900 0.118 0.000 1.127 94 Y CA 1.651 59.875 58.100 0.208 0.000 1.131 94 Y CB -0.286 38.270 38.460 0.161 0.000 0.995 94 Y HN 0.490 nan 8.280 nan 0.000 0.505 95 T N -0.548 114.180 114.554 0.290 0.000 2.793 95 T HA 0.418 4.768 4.350 0.000 0.000 0.299 95 T C -0.363 174.402 174.700 0.110 0.000 1.038 95 T CA -0.840 61.356 62.100 0.160 0.000 0.948 95 T CB 1.601 70.525 68.868 0.094 0.000 1.231 95 T HN 0.268 nan 8.240 nan 0.000 0.538 96 R N 0.146 120.689 120.500 0.071 0.000 2.647 96 R HA 0.421 4.761 4.340 0.000 0.000 0.260 96 R C -1.488 174.838 176.300 0.043 0.000 1.154 96 R CA -0.873 55.257 56.100 0.050 0.000 1.029 96 R CB 1.064 31.385 30.300 0.036 0.000 1.262 96 R HN 0.832 nan 8.270 nan 0.000 0.437 97 I N 2.927 123.518 120.570 0.034 0.000 2.412 97 I HA 0.470 4.640 4.170 0.000 0.000 0.296 97 I C -1.196 174.937 176.117 0.026 0.000 0.987 97 I CA -1.016 60.306 61.300 0.038 0.000 1.180 97 I CB 1.467 39.481 38.000 0.023 0.000 1.340 97 I HN 0.616 nan 8.210 nan 0.000 0.455 98 L N 5.387 126.639 121.223 0.048 0.000 2.401 98 L HA 0.396 4.736 4.340 0.000 0.000 0.263 98 L C -0.287 176.585 176.870 0.004 0.000 1.004 98 L CA -0.858 53.979 54.840 -0.006 0.000 0.881 98 L CB 1.089 43.097 42.059 -0.085 0.000 1.219 98 L HN 0.469 nan 8.230 nan 0.000 0.441 99 K N 1.157 121.539 120.400 -0.029 0.000 2.062 99 K HA 0.039 4.359 4.320 0.000 0.000 0.251 99 K C 0.811 177.359 176.600 -0.086 0.000 1.113 99 K CA 0.026 56.281 56.287 -0.054 0.000 1.096 99 K CB -0.025 32.431 32.500 -0.074 0.000 1.099 99 K HN 0.581 nan 8.250 nan 0.000 0.350 100 C N 1.597 120.872 119.300 -0.041 0.000 2.429 100 C HA 0.017 4.477 4.460 0.000 0.000 0.277 100 C C 1.080 175.955 174.990 -0.191 0.000 1.262 100 C CA 1.361 60.353 59.018 -0.043 0.000 1.733 100 C CB -1.258 26.539 27.740 0.095 0.000 2.010 100 C HN 1.027 nan 8.230 nan 0.000 0.483 101 G N -0.044 108.534 108.800 -0.370 0.000 3.081 101 G HA2 -0.005 3.955 3.960 0.000 0.000 0.603 101 G HA3 -0.005 3.955 3.960 0.000 0.000 0.603 101 G C -0.248 174.159 174.900 -0.821 0.000 1.106 101 G CA -0.327 44.192 45.100 -0.969 0.000 1.001 101 G HN 0.832 nan 8.290 nan 0.000 0.445 102 F N -1.529 118.430 119.950 0.016 0.000 2.135 102 F HA -0.205 4.322 4.527 0.000 0.000 0.500 102 F C 1.267 177.071 175.800 0.008 0.000 1.270 102 F CA 0.393 58.399 58.000 0.010 0.000 1.604 102 F CB -0.580 38.425 39.000 0.009 0.000 2.638 102 F HN 0.764 nan 8.300 nan 0.000 0.715 103 R N 3.244 123.847 120.500 0.172 0.000 2.210 103 R HA 0.583 4.923 4.340 0.000 0.000 0.203 103 R C 0.682 177.026 176.300 0.074 0.000 1.010 103 R CA 1.094 57.244 56.100 0.083 0.000 1.008 103 R CB 0.144 30.474 30.300 0.051 0.000 0.923 103 R HN 1.896 nan 8.270 nan 0.000 0.469 104 A N -1.257 121.617 122.820 0.091 0.000 2.279 104 A HA 0.184 4.504 4.320 0.000 0.000 0.262 104 A C 0.723 178.327 177.584 0.033 0.000 1.368 104 A CA 0.672 52.745 52.037 0.059 0.000 0.710 104 A CB -1.707 17.328 19.000 0.058 0.000 1.160 104 A HN 0.965 nan 8.150 nan 0.000 0.321 105 G N 0.471 109.287 108.800 0.025 0.000 3.514 105 G HA2 0.084 4.044 3.960 0.000 0.000 0.197 105 G HA3 0.084 4.044 3.960 0.000 0.000 0.197 105 G C 0.637 175.546 174.900 0.015 0.000 1.098 105 G CA 0.944 46.053 45.100 0.015 0.000 0.884 105 G HN 1.810 nan 8.290 nan 0.000 0.433 106 D N 0.493 120.907 120.400 0.023 0.000 2.479 106 D HA 0.106 4.746 4.640 0.000 0.000 0.216 106 D C 0.657 176.977 176.300 0.032 0.000 1.110 106 D CA 0.743 54.758 54.000 0.023 0.000 0.841 106 D CB -0.352 40.462 40.800 0.025 0.000 1.040 106 D HN 0.486 nan 8.370 nan 0.000 0.505 107 N N 0.201 118.930 118.700 0.049 0.000 2.791 107 N HA -0.149 4.591 4.740 0.000 0.000 0.250 107 N C -1.212 174.376 175.510 0.129 0.000 1.082 107 N CA 0.592 53.681 53.050 0.065 0.000 0.680 107 N CB -1.277 37.208 38.487 -0.004 0.000 0.918 107 N HN 0.444 nan 8.380 nan 0.000 0.555 108 A N 1.731 124.647 122.820 0.161 0.000 2.381 108 A HA 0.688 5.008 4.320 0.000 0.000 0.299 108 A C -2.413 175.243 177.584 0.120 0.000 1.049 108 A CA -1.105 51.018 52.037 0.143 0.000 0.715 108 A CB 1.616 20.662 19.000 0.075 0.000 1.222 108 A HN 0.190 nan 8.150 nan 0.000 0.428 109 P HA -0.054 nan 4.420 nan 0.000 0.271 109 P C 0.056 177.323 177.300 -0.054 0.000 1.197 109 P CA 0.510 63.579 63.100 -0.051 0.000 0.777 109 P CB 0.417 32.100 31.700 -0.029 0.000 0.827 110 M N -0.440 119.106 119.600 -0.090 0.000 2.086 110 M HA 0.170 4.650 4.480 0.000 0.000 0.301 110 M C 1.196 177.480 176.300 -0.027 0.000 1.034 110 M CA 0.289 55.556 55.300 -0.056 0.000 1.122 110 M CB -1.217 31.357 32.600 -0.043 0.000 1.969 110 M HN 0.561 nan 8.290 nan 0.000 0.670 111 A N 0.584 123.408 122.820 0.006 0.000 5.868 111 A HA -0.307 4.013 4.320 0.000 0.000 0.338 111 A C 0.732 178.444 177.584 0.213 0.000 1.815 111 A CA 2.484 54.565 52.037 0.073 0.000 0.862 111 A CB -1.198 17.813 19.000 0.019 0.000 1.325 111 A HN 0.555 nan 8.150 nan 0.000 0.427 112 Y N -3.585 116.680 120.300 -0.059 0.000 2.773 112 Y HA 0.374 4.924 4.550 0.000 0.000 0.263 112 Y C 0.494 176.364 175.900 -0.050 0.000 1.106 112 Y CA 0.298 58.365 58.100 -0.055 0.000 1.153 112 Y CB 0.546 38.976 38.460 -0.050 0.000 1.388 112 Y HN 0.954 nan 8.280 nan 0.000 0.514 113 I N 2.603 123.246 120.570 0.121 0.000 8.155 113 I HA -0.256 3.914 4.170 0.000 0.000 0.126 113 I C -0.456 175.702 176.117 0.069 0.000 1.850 113 I CA 0.975 62.309 61.300 0.056 0.000 2.041 113 I CB -0.083 37.913 38.000 -0.006 0.000 3.776 113 I HN 0.458 nan 8.210 nan 0.000 0.170 114 E N 6.563 126.801 120.200 0.064 0.000 2.392 114 E HA 0.663 5.013 4.350 0.000 0.000 0.269 114 E C 0.086 176.716 176.600 0.051 0.000 0.924 114 E CA -0.901 55.532 56.400 0.054 0.000 0.784 114 E CB 1.668 31.399 29.700 0.050 0.000 1.292 114 E HN 0.572 nan 8.360 nan 0.000 0.447 115 L N 0.052 121.302 121.223 0.044 0.000 2.857 115 L HA 0.466 4.806 4.340 0.000 0.000 0.249 115 L C -0.658 176.273 176.870 0.100 0.000 1.172 115 L CA -0.677 54.218 54.840 0.092 0.000 0.980 115 L CB 0.442 42.499 42.059 -0.003 0.000 1.299 115 L HN 0.284 nan 8.230 nan 0.000 0.535 116 V N 0.965 120.883 119.914 0.007 0.000 4.436 116 V HA -0.214 3.906 4.120 0.000 0.000 0.401 116 V C 0.138 176.178 176.094 -0.090 0.000 0.653 116 V CA 1.145 63.391 62.300 -0.090 0.000 1.676 116 V CB -1.678 29.990 31.823 -0.259 0.000 2.052 116 V HN 0.776 nan 8.190 nan 0.000 0.484 117 D N 1.659 122.027 120.400 -0.053 0.000 2.502 117 D HA 0.098 4.738 4.640 0.000 0.000 0.232 117 D C 1.062 177.337 176.300 -0.042 0.000 1.137 117 D CA 0.250 54.225 54.000 -0.042 0.000 0.827 117 D CB 0.681 41.473 40.800 -0.014 0.000 1.141 117 D HN 0.831 nan 8.370 nan 0.000 0.517 118 R N 1.168 121.641 120.500 -0.045 0.000 2.309 118 R HA 0.366 4.706 4.340 0.000 0.000 0.331 118 R C 0.129 176.391 176.300 -0.063 0.000 1.116 118 R CA -0.220 55.853 56.100 -0.046 0.000 0.970 118 R CB 0.055 30.329 30.300 -0.043 0.000 1.024 118 R HN -0.330 nan 8.270 nan 0.000 0.472 119 S N 2.093 117.758 115.700 -0.058 0.000 2.580 119 S HA -0.075 4.395 4.470 0.000 0.000 0.261 119 S C 0.985 175.550 174.600 -0.059 0.000 1.366 119 S CA 0.091 58.250 58.200 -0.068 0.000 0.996 119 S CB 0.586 63.759 63.200 -0.046 0.000 0.902 119 S HN 0.868 nan 8.310 nan 0.000 0.566 120 E N 0.107 120.274 120.200 -0.055 0.000 2.452 120 E HA 0.038 4.388 4.350 0.000 0.000 0.197 120 E C -0.488 176.100 176.600 -0.020 0.000 1.022 120 E CA 0.004 56.382 56.400 -0.036 0.000 0.890 120 E CB 0.034 29.717 29.700 -0.028 0.000 0.918 120 E HN 0.215 nan 8.360 nan 0.000 0.496 121 K N 1.569 121.958 120.400 -0.018 0.000 2.543 121 K HA 0.023 4.343 4.320 0.000 0.000 0.279 121 K C 0.069 176.662 176.600 -0.011 0.000 1.001 121 K CA 0.743 57.023 56.287 -0.010 0.000 1.088 121 K CB -0.163 32.331 32.500 -0.009 0.000 0.863 121 K HN 0.292 nan 8.250 nan 0.000 0.488 122 A N 3.706 126.521 122.820 -0.007 0.000 2.473 122 A HA 0.068 4.388 4.320 0.000 0.000 0.282 122 A C 0.365 177.944 177.584 -0.008 0.000 1.163 122 A CA 0.212 52.245 52.037 -0.007 0.000 0.827 122 A CB -0.265 18.732 19.000 -0.005 0.000 1.098 122 A HN 0.746 nan 8.150 nan 0.000 0.515 123 E N 1.173 121.367 120.200 -0.010 0.000 2.431 123 E HA 0.754 5.104 4.350 0.000 0.000 0.268 123 E C 0.424 177.018 176.600 -0.010 0.000 0.953 123 E CA -0.180 56.214 56.400 -0.010 0.000 0.810 123 E CB 1.945 31.638 29.700 -0.011 0.000 1.369 123 E HN 0.594 nan 8.360 nan 0.000 0.440 124 A N 0.430 123.244 122.820 -0.009 0.000 2.336 124 A HA 0.790 5.110 4.320 0.000 0.000 0.212 124 A C -0.518 177.060 177.584 -0.010 0.000 2.317 124 A CA 0.613 52.645 52.037 -0.009 0.000 1.564 124 A CB 0.247 19.242 19.000 -0.007 0.000 1.096 124 A HN 0.549 nan 8.150 nan 0.000 0.441 125 A N -0.923 121.892 122.820 -0.009 0.000 3.044 125 A HA 0.641 4.961 4.320 0.000 0.000 0.289 125 A C -0.505 177.074 177.584 -0.008 0.000 1.236 125 A CA 0.635 52.666 52.037 -0.009 0.000 0.871 125 A CB -0.107 18.888 19.000 -0.009 0.000 1.424 125 A HN 1.994 nan 8.150 nan 0.000 0.564 126 A N 1.587 124.403 122.820 -0.008 0.000 2.872 126 A HA 0.752 5.072 4.320 0.000 0.000 0.305 126 A C -0.291 177.289 177.584 -0.006 0.000 1.171 126 A CA 0.104 52.138 52.037 -0.006 0.000 0.782 126 A CB 0.587 19.584 19.000 -0.005 0.000 1.329 126 A HN 1.000 nan 8.150 nan 0.000 0.432 127 E N 0.000 120.196 120.200 -0.006 0.000 2.725 127 E HA 0.000 4.350 4.350 0.000 0.000 0.291 127 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 127 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440