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 3iv6_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXTITNSKAE AWELIGNQFW TIGRVAARPS DRENDIFLEN IVPGSTVAVI DATA SEQUENCE GASTRFLIEK ALERGASVTV FDFSQRXCDD LAEALADRCV TIDLLDITAE DATA SEQUENCE IPKELAGHFD FVLNDRLINR FTTEEARRAC LGXLSLVGSG TVRASVKLGF DATA SEQUENCE YDIDLKLIEY GEQSGTLAKF FDPSDKTFHF REAGDVLDRA LVPHGLIDKP DATA SEQUENCE TLLEWYRRRG KETRFDDEDV RALLSHDVVN ARGYVTLEKA VELPDAPNTX DATA SEQUENCE LYQFSRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.587 177.584 0.006 0.000 1.274 0 A CA 0.000 52.039 52.037 0.004 0.000 0.836 0 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 I N 2.579 123.147 120.570 -0.003 0.000 2.400 3 I HA 0.012 4.182 4.170 0.001 0.000 0.248 3 I C 2.982 179.108 176.117 0.015 0.000 1.109 3 I CA 1.714 63.018 61.300 0.007 0.000 1.425 3 I CB -0.467 37.538 38.000 0.008 0.000 1.094 3 I HN 0.479 nan 8.210 nan 0.000 0.425 4 T N -1.813 112.752 114.554 0.019 0.000 2.985 4 T HA -0.043 4.307 4.350 0.001 0.000 0.266 4 T C 0.937 175.664 174.700 0.045 0.000 1.076 4 T CA 0.708 62.824 62.100 0.028 0.000 1.135 4 T CB -0.138 68.746 68.868 0.027 0.000 0.890 4 T HN 0.118 nan 8.240 nan 0.000 0.480 5 N N 1.062 119.791 118.700 0.048 0.000 2.690 5 N HA 0.253 4.993 4.740 0.001 0.000 0.255 5 N C 0.620 176.145 175.510 0.024 0.000 1.195 5 N CA 0.078 53.176 53.050 0.081 0.000 0.790 5 N CB 1.572 40.163 38.487 0.173 0.000 1.216 5 N HN 0.333 nan 8.380 nan 0.000 0.528 6 S N 1.395 117.119 115.700 0.041 0.000 2.555 6 S HA -0.018 4.452 4.470 0.001 0.000 0.230 6 S C 1.399 176.018 174.600 0.032 0.000 0.978 6 S CA 0.505 58.717 58.200 0.020 0.000 0.934 6 S CB 0.085 63.310 63.200 0.042 0.000 0.766 6 S HN 0.436 nan 8.310 nan 0.000 0.533 7 K N 1.505 121.966 120.400 0.102 0.000 2.148 7 K HA 0.086 4.407 4.320 0.001 0.000 0.204 7 K C 2.427 179.078 176.600 0.084 0.000 1.050 7 K CA 0.999 57.418 56.287 0.220 0.000 0.942 7 K CB -0.492 32.302 32.500 0.489 0.000 0.724 7 K HN 0.501 nan 8.250 nan 0.000 0.446 8 A N 1.755 124.271 122.820 -0.506 0.000 1.978 8 A HA -0.211 4.109 4.320 0.001 0.000 0.220 8 A C 1.837 179.320 177.584 -0.168 0.000 1.170 8 A CA 1.483 52.992 52.037 -0.879 0.000 0.636 8 A CB -0.289 18.059 19.000 -1.087 0.000 0.810 8 A HN 0.162 nan 8.150 nan 0.000 0.448 9 E N -0.009 120.140 120.200 -0.086 0.000 2.171 9 E HA -0.182 4.168 4.350 0.001 0.000 0.197 9 E C 2.240 178.856 176.600 0.027 0.000 0.997 9 E CA 1.240 57.633 56.400 -0.013 0.000 0.810 9 E CB -0.639 29.057 29.700 -0.007 0.000 0.738 9 E HN 0.616 nan 8.360 nan 0.000 0.467 10 A N -0.490 122.353 122.820 0.038 0.000 2.019 10 A HA -0.153 4.168 4.320 0.001 0.000 0.219 10 A C 1.656 179.185 177.584 -0.092 0.000 1.164 10 A CA 1.147 53.150 52.037 -0.057 0.000 0.644 10 A CB -0.781 18.080 19.000 -0.231 0.000 0.805 10 A HN 0.307 nan 8.150 nan 0.000 0.449 11 W N -0.332 121.050 121.300 0.136 0.000 3.114 11 W HA 0.206 4.866 4.660 0.000 0.000 0.279 11 W C 1.702 178.236 176.519 0.025 0.000 1.277 11 W CA 0.150 57.569 57.345 0.124 0.000 1.630 11 W CB 0.263 29.842 29.460 0.199 0.000 1.087 11 W HN 0.200 nan 8.180 nan 0.000 0.637 12 E N 0.908 121.203 120.200 0.158 0.000 2.160 12 E HA -0.171 4.179 4.350 0.001 0.000 0.195 12 E C 2.046 178.653 176.600 0.012 0.000 0.991 12 E CA 0.959 57.397 56.400 0.064 0.000 0.810 12 E CB -0.589 29.129 29.700 0.030 0.000 0.742 12 E HN 0.378 nan 8.360 nan 0.000 0.466 13 L N 0.130 121.343 121.223 -0.016 0.000 2.141 13 L HA -0.133 4.207 4.340 0.001 0.000 0.209 13 L C 1.918 178.696 176.870 -0.153 0.000 1.094 13 L CA 0.619 55.410 54.840 -0.082 0.000 0.763 13 L CB 0.034 42.036 42.059 -0.094 0.000 0.908 13 L HN 0.112 nan 8.230 nan 0.000 0.437 14 I N -1.387 119.086 120.570 -0.162 0.000 2.900 14 I HA 0.190 4.361 4.170 0.001 0.000 0.251 14 I C 1.704 177.735 176.117 -0.143 0.000 1.102 14 I CA 1.209 62.364 61.300 -0.242 0.000 1.457 14 I CB -1.592 36.194 38.000 -0.357 0.000 1.285 14 I HN 0.250 nan 8.210 nan 0.000 0.459 15 G N 2.975 111.753 108.800 -0.037 0.000 2.591 15 G HA2 -0.406 3.555 3.960 0.001 0.000 0.278 15 G HA3 -0.406 3.555 3.960 0.001 0.000 0.278 15 G C 0.707 175.418 174.900 -0.314 0.000 1.293 15 G CA 0.750 45.793 45.100 -0.095 0.000 0.930 15 G HN 0.529 nan 8.290 nan 0.000 0.562 16 N N 0.275 118.636 118.700 -0.565 0.000 2.493 16 N HA -0.160 4.581 4.740 0.001 0.000 0.191 16 N C 1.880 176.801 175.510 -0.982 0.000 1.041 16 N CA 2.489 54.758 53.050 -1.303 0.000 0.904 16 N CB -0.483 37.433 38.487 -0.953 0.000 0.948 16 N HN 0.861 nan 8.380 nan 0.000 0.446 17 Q N -0.980 118.528 119.800 -0.488 0.000 2.181 17 Q HA -0.122 4.218 4.340 0.001 0.000 0.205 17 Q C 1.420 177.264 176.000 -0.261 0.000 0.980 17 Q CA 1.208 56.811 55.803 -0.333 0.000 0.862 17 Q CB -0.353 28.231 28.738 -0.257 0.000 0.905 17 Q HN 0.492 nan 8.270 nan 0.000 0.429 18 F N 0.328 120.088 119.950 -0.318 0.000 2.126 18 F HA -0.227 4.300 4.527 0.000 0.000 0.299 18 F C 1.587 177.461 175.800 0.123 0.000 1.096 18 F CA 1.685 59.648 58.000 -0.061 0.000 1.255 18 F CB -0.052 39.013 39.000 0.110 0.000 0.997 18 F HN 0.254 nan 8.300 nan 0.000 0.479 19 W N -0.413 120.994 121.300 0.178 0.000 3.220 19 W HA 0.302 4.962 4.660 0.000 0.000 0.328 19 W C 1.473 178.079 176.519 0.144 0.000 1.205 19 W CA 0.502 57.936 57.345 0.148 0.000 1.773 19 W CB -1.464 28.069 29.460 0.121 0.000 1.086 19 W HN -0.046 nan 8.180 nan 0.000 0.622 20 T N -1.372 113.168 114.554 -0.023 0.000 3.038 20 T HA 0.127 4.477 4.350 0.001 0.000 0.244 20 T C 1.482 176.185 174.700 0.005 0.000 1.016 20 T CA 1.147 63.268 62.100 0.035 0.000 1.098 20 T CB -0.438 68.361 68.868 -0.115 0.000 0.954 20 T HN 0.484 nan 8.240 nan 0.000 0.469 21 I N -1.398 119.132 120.570 -0.067 0.000 4.541 21 I HA 0.561 4.731 4.170 0.001 0.000 0.337 21 I C 0.799 176.872 176.117 -0.073 0.000 1.338 21 I CA -0.886 60.378 61.300 -0.060 0.000 1.244 21 I CB 0.129 38.087 38.000 -0.069 0.000 1.417 21 I HN 0.148 nan 8.210 nan 0.000 0.501 22 G N 2.043 110.770 108.800 -0.121 0.000 2.664 22 G HA2 0.117 4.077 3.960 0.001 0.000 0.242 22 G HA3 0.117 4.077 3.960 0.001 0.000 0.242 22 G C -0.160 174.617 174.900 -0.204 0.000 1.225 22 G CA -0.463 44.555 45.100 -0.136 0.000 0.849 22 G HN 0.486 nan 8.290 nan 0.000 0.581 23 R N 0.453 120.681 120.500 -0.454 0.000 2.486 23 R HA 0.012 4.353 4.340 0.001 0.000 0.303 23 R C 1.212 177.351 176.300 -0.269 0.000 0.958 23 R CA -0.304 55.523 56.100 -0.455 0.000 1.077 23 R CB 0.297 30.155 30.300 -0.737 0.000 0.921 23 R HN 0.203 nan 8.270 nan 0.000 0.406 24 V N 4.849 124.684 119.914 -0.132 0.000 2.392 24 V HA -0.255 3.865 4.120 0.001 0.000 0.249 24 V C 2.014 178.096 176.094 -0.020 0.000 1.059 24 V CA 2.347 64.614 62.300 -0.054 0.000 1.051 24 V CB -0.609 31.195 31.823 -0.032 0.000 0.658 24 V HN 0.942 nan 8.190 nan 0.000 0.455 25 A N -0.621 122.182 122.820 -0.028 0.000 2.235 25 A HA 0.341 4.661 4.320 0.001 0.000 0.208 25 A C 2.031 179.659 177.584 0.074 0.000 1.172 25 A CA 1.020 53.072 52.037 0.025 0.000 0.786 25 A CB -0.364 18.648 19.000 0.019 0.000 0.804 25 A HN 0.530 nan 8.150 nan 0.000 0.479 26 A N 0.099 122.953 122.820 0.057 0.000 2.275 26 A HA 0.309 4.629 4.320 0.001 0.000 0.212 26 A C 1.079 178.872 177.584 0.347 0.000 1.201 26 A CA 0.168 52.331 52.037 0.209 0.000 0.843 26 A CB -0.076 19.025 19.000 0.169 0.000 0.873 26 A HN 0.676 nan 8.150 nan 0.000 0.492 27 R N -1.034 119.619 120.500 0.255 0.000 2.892 27 R HA 0.669 5.009 4.340 0.001 0.000 0.265 27 R C -3.318 173.110 176.300 0.213 0.000 1.025 27 R CA -2.151 54.130 56.100 0.302 0.000 0.982 27 R CB 0.108 30.619 30.300 0.352 0.000 1.185 27 R HN -0.170 nan 8.270 nan 0.000 0.484 28 P HA 0.008 nan 4.420 nan 0.000 0.268 28 P C -0.381 177.003 177.300 0.141 0.000 1.205 28 P CA -0.184 63.028 63.100 0.186 0.000 0.771 28 P CB 0.955 32.778 31.700 0.204 0.000 0.858 29 S N 1.385 117.150 115.700 0.108 0.000 2.617 29 S HA 0.053 4.523 4.470 0.001 0.000 0.255 29 S C 0.869 175.500 174.600 0.051 0.000 1.318 29 S CA -0.141 58.094 58.200 0.059 0.000 0.978 29 S CB 0.150 63.375 63.200 0.041 0.000 0.961 29 S HN 0.343 nan 8.310 nan 0.000 0.582 30 D N 0.807 121.213 120.400 0.011 0.000 2.106 30 D HA -0.112 4.529 4.640 0.001 0.000 0.191 30 D C 2.080 178.397 176.300 0.028 0.000 0.997 30 D CA 1.456 55.460 54.000 0.007 0.000 0.834 30 D CB -0.420 40.367 40.800 -0.020 0.000 0.956 30 D HN 0.499 nan 8.370 nan 0.000 0.448 31 R N 0.756 121.269 120.500 0.023 0.000 2.103 31 R HA -0.114 4.227 4.340 0.001 0.000 0.242 31 R C 2.124 178.449 176.300 0.042 0.000 1.142 31 R CA 1.310 57.423 56.100 0.022 0.000 0.960 31 R CB -0.200 30.106 30.300 0.012 0.000 0.858 31 R HN 0.351 nan 8.270 nan 0.000 0.439 32 E N -0.638 119.607 120.200 0.075 0.000 2.107 32 E HA -0.102 4.249 4.350 0.001 0.000 0.191 32 E C 1.622 178.371 176.600 0.249 0.000 0.982 32 E CA 0.774 57.252 56.400 0.130 0.000 0.809 32 E CB -0.071 29.728 29.700 0.166 0.000 0.756 32 E HN 0.312 nan 8.360 nan 0.000 0.459 33 N N 1.518 120.337 118.700 0.198 0.000 2.061 33 N HA -0.182 4.559 4.740 0.001 0.000 0.193 33 N C 1.341 176.938 175.510 0.145 0.000 1.030 33 N CA 1.406 54.561 53.050 0.175 0.000 0.856 33 N CB -0.422 38.117 38.487 0.088 0.000 1.023 33 N HN 0.160 nan 8.380 nan 0.000 0.424 34 D N 0.643 121.091 120.400 0.081 0.000 2.123 34 D HA -0.090 4.550 4.640 0.001 0.000 0.196 34 D C 2.107 178.422 176.300 0.026 0.000 0.992 34 D CA 0.624 54.647 54.000 0.038 0.000 0.833 34 D CB -0.378 40.431 40.800 0.015 0.000 0.954 34 D HN 0.323 nan 8.370 nan 0.000 0.455 35 I N -0.244 120.337 120.570 0.018 0.000 2.286 35 I HA -0.228 3.942 4.170 0.001 0.000 0.248 35 I C 2.005 178.074 176.117 -0.080 0.000 1.115 35 I CA 0.620 61.888 61.300 -0.053 0.000 1.392 35 I CB -0.206 37.731 38.000 -0.105 0.000 1.065 35 I HN -0.103 nan 8.210 nan 0.000 0.418 36 F N 0.197 120.123 119.950 -0.040 0.000 2.408 36 F HA -0.133 4.394 4.527 0.001 0.000 0.300 36 F C 1.833 177.567 175.800 -0.111 0.000 1.090 36 F CA 1.083 59.053 58.000 -0.051 0.000 1.427 36 F CB 0.098 39.079 39.000 -0.032 0.000 1.070 36 F HN 0.003 nan 8.300 nan 0.000 0.549 37 L N -1.166 120.082 121.223 0.041 0.000 2.858 37 L HA 0.158 4.498 4.340 0.001 0.000 0.251 37 L C 0.184 176.974 176.870 -0.133 0.000 1.149 37 L CA -0.093 54.703 54.840 -0.073 0.000 0.955 37 L CB 0.028 42.067 42.059 -0.034 0.000 1.289 37 L HN -0.136 nan 8.230 nan 0.000 0.542 38 E N 1.315 121.454 120.200 -0.101 0.000 2.414 38 E HA -0.030 4.321 4.350 0.001 0.000 0.263 38 E C 0.110 176.641 176.600 -0.116 0.000 1.000 38 E CA 0.009 56.356 56.400 -0.088 0.000 0.914 38 E CB 0.233 29.897 29.700 -0.060 0.000 0.948 38 E HN 0.164 nan 8.360 nan 0.000 0.444 39 N N 0.568 119.222 118.700 -0.076 0.000 2.909 39 N HA -0.204 4.537 4.740 0.001 0.000 0.242 39 N C -0.741 174.719 175.510 -0.083 0.000 0.975 39 N CA 0.967 53.993 53.050 -0.040 0.000 0.921 39 N CB -1.394 37.102 38.487 0.014 0.000 1.112 39 N HN 0.439 nan 8.380 nan 0.000 0.581 40 I N 1.138 121.577 120.570 -0.219 0.000 2.342 40 I HA 0.340 4.510 4.170 0.001 0.000 0.291 40 I C 0.877 176.939 176.117 -0.090 0.000 1.010 40 I CA -0.906 60.232 61.300 -0.270 0.000 1.308 40 I CB 1.208 38.916 38.000 -0.486 0.000 1.400 40 I HN -0.054 nan 8.210 nan 0.000 0.488 41 V N 4.311 124.220 119.914 -0.008 0.000 3.046 41 V HA 0.674 4.795 4.120 0.001 0.000 0.316 41 V C -2.743 173.363 176.094 0.020 0.000 1.104 41 V CA -2.774 59.532 62.300 0.010 0.000 1.006 41 V CB 1.487 33.327 31.823 0.029 0.000 1.058 41 V HN 0.437 nan 8.190 nan 0.000 0.440 42 P HA 0.373 nan 4.420 nan 0.000 0.265 42 P C 0.903 178.218 177.300 0.025 0.000 1.193 42 P CA 1.784 64.892 63.100 0.015 0.000 0.765 42 P CB 0.758 32.463 31.700 0.008 0.000 0.823 43 G N 1.514 110.331 108.800 0.028 0.000 2.232 43 G HA2 -0.221 3.739 3.960 0.001 0.000 0.226 43 G HA3 -0.221 3.739 3.960 0.001 0.000 0.226 43 G C 0.370 175.299 174.900 0.049 0.000 0.996 43 G CA -0.130 44.989 45.100 0.030 0.000 0.626 43 G HN 0.576 nan 8.290 nan 0.000 0.509 44 S N 1.697 117.444 115.700 0.079 0.000 2.562 44 S HA 0.482 4.953 4.470 0.001 0.000 0.281 44 S C 0.746 175.433 174.600 0.145 0.000 1.333 44 S CA 0.646 58.931 58.200 0.140 0.000 1.052 44 S CB 1.127 64.459 63.200 0.220 0.000 0.884 44 S HN 1.161 nan 8.310 nan 0.000 0.506 45 T N 0.234 114.885 114.554 0.161 0.000 2.743 45 T HA 0.554 4.905 4.350 0.001 0.000 0.293 45 T C -0.358 174.573 174.700 0.385 0.000 0.945 45 T CA -0.727 61.507 62.100 0.223 0.000 1.030 45 T CB 0.244 69.175 68.868 0.105 0.000 0.912 45 T HN 0.235 nan 8.240 nan 0.000 0.483 46 V N 2.520 122.642 119.914 0.345 0.000 2.540 46 V HA 0.760 4.880 4.120 0.001 0.000 0.302 46 V C 0.144 176.254 176.094 0.026 0.000 1.035 46 V CA -1.151 61.290 62.300 0.234 0.000 0.873 46 V CB 1.578 33.467 31.823 0.110 0.000 0.992 46 V HN 1.225 nan 8.190 nan 0.000 0.428 47 A N 4.547 127.241 122.820 -0.210 0.000 2.271 47 A HA 0.798 5.119 4.320 0.001 0.000 0.317 47 A C -0.640 176.801 177.584 -0.238 0.000 1.245 47 A CA -0.500 51.228 52.037 -0.515 0.000 0.857 47 A CB 1.158 19.622 19.000 -0.893 0.000 1.175 47 A HN 0.693 nan 8.150 nan 0.000 0.512 48 V N 4.795 124.563 119.914 -0.242 0.000 2.364 48 V HA 0.231 4.352 4.120 0.001 0.000 0.272 48 V C -0.151 175.864 176.094 -0.132 0.000 1.036 48 V CA -0.547 61.647 62.300 -0.178 0.000 0.880 48 V CB 0.918 32.621 31.823 -0.200 0.000 0.991 48 V HN 0.666 nan 8.190 nan 0.000 0.460 49 I N 4.182 124.712 120.570 -0.067 0.000 2.352 49 I HA 0.593 4.764 4.170 0.001 0.000 0.290 49 I C 0.921 176.960 176.117 -0.130 0.000 1.036 49 I CA 0.148 61.426 61.300 -0.037 0.000 1.336 49 I CB 0.139 38.134 38.000 -0.008 0.000 1.407 49 I HN 0.906 nan 8.210 nan 0.000 0.497 50 G N 4.622 113.329 108.800 -0.155 0.000 2.798 50 G HA2 0.091 4.052 3.960 0.001 0.000 0.658 50 G HA3 0.091 4.052 3.960 0.001 0.000 0.658 50 G C 0.488 175.274 174.900 -0.190 0.000 1.148 50 G CA -0.292 44.667 45.100 -0.235 0.000 1.200 50 G HN 0.941 nan 8.290 nan 0.000 0.519 51 A N 1.312 124.047 122.820 -0.140 0.000 2.248 51 A HA 0.311 4.631 4.320 0.001 0.000 0.210 51 A C 2.502 180.064 177.584 -0.037 0.000 1.174 51 A CA 2.199 54.183 52.037 -0.089 0.000 0.750 51 A CB -0.280 18.709 19.000 -0.018 0.000 0.780 51 A HN 2.113 nan 8.150 nan 0.000 0.478 52 S N -0.863 114.799 115.700 -0.063 0.000 2.461 52 S HA -0.052 4.419 4.470 0.001 0.000 0.228 52 S C 0.931 175.575 174.600 0.073 0.000 1.005 52 S CA 1.069 59.327 58.200 0.096 0.000 0.942 52 S CB -0.788 62.277 63.200 -0.225 0.000 0.776 52 S HN 0.379 nan 8.310 nan 0.000 0.514 53 T N 3.290 117.779 114.554 -0.107 0.000 4.309 53 T HA 0.266 4.617 4.350 0.001 0.000 0.242 53 T C 1.110 175.625 174.700 -0.308 0.000 1.142 53 T CA -0.468 61.551 62.100 -0.135 0.000 1.042 53 T CB 0.080 68.846 68.868 -0.170 0.000 1.366 53 T HN 0.298 nan 8.240 nan 0.000 0.942 54 R N 0.859 121.010 120.500 -0.581 0.000 2.120 54 R HA -0.082 4.258 4.340 0.001 0.000 0.234 54 R C 0.813 176.631 176.300 -0.802 0.000 1.123 54 R CA 1.499 57.004 56.100 -0.992 0.000 0.975 54 R CB -0.262 28.813 30.300 -2.041 0.000 0.866 54 R HN 0.483 nan 8.270 nan 0.000 0.446 55 F N 0.114 119.907 119.950 -0.263 0.000 2.387 55 F HA -0.029 4.499 4.527 0.000 0.000 0.294 55 F C 2.071 177.789 175.800 -0.137 0.000 1.093 55 F CA 0.163 58.059 58.000 -0.173 0.000 1.420 55 F CB -0.773 38.165 39.000 -0.105 0.000 1.086 55 F HN -0.014 nan 8.300 nan 0.000 0.531 56 L N 0.700 121.915 121.223 -0.014 0.000 2.012 56 L HA -0.168 4.172 4.340 0.001 0.000 0.210 56 L C 2.044 178.841 176.870 -0.122 0.000 1.073 56 L CA 1.830 56.619 54.840 -0.085 0.000 0.748 56 L CB -0.840 41.100 42.059 -0.198 0.000 0.891 56 L HN 0.123 nan 8.230 nan 0.000 0.431 57 I N -0.467 119.997 120.570 -0.178 0.000 2.286 57 I HA -0.273 3.897 4.170 0.001 0.000 0.248 57 I C 2.542 178.580 176.117 -0.132 0.000 1.115 57 I CA 1.602 62.797 61.300 -0.174 0.000 1.392 57 I CB -0.314 37.551 38.000 -0.226 0.000 1.065 57 I HN 0.436 nan 8.210 nan 0.000 0.418 58 E N 0.772 120.898 120.200 -0.124 0.000 2.152 58 E HA -0.194 4.156 4.350 0.001 0.000 0.192 58 E C 2.003 178.583 176.600 -0.033 0.000 0.983 58 E CA 0.777 57.132 56.400 -0.075 0.000 0.818 58 E CB 0.255 29.924 29.700 -0.052 0.000 0.758 58 E HN 0.183 nan 8.360 nan 0.000 0.467 59 K N 0.359 120.748 120.400 -0.018 0.000 2.148 59 K HA -0.035 4.286 4.320 0.001 0.000 0.204 59 K C 1.946 178.529 176.600 -0.028 0.000 1.050 59 K CA 0.980 57.260 56.287 -0.012 0.000 0.942 59 K CB -0.459 32.042 32.500 0.002 0.000 0.724 59 K HN 0.174 nan 8.250 nan 0.000 0.446 60 A N 1.408 124.201 122.820 -0.045 0.000 1.883 60 A HA -0.144 4.176 4.320 0.001 0.000 0.217 60 A C 2.331 179.892 177.584 -0.038 0.000 1.186 60 A CA 1.411 53.418 52.037 -0.049 0.000 0.624 60 A CB -0.702 18.259 19.000 -0.066 0.000 0.822 60 A HN 0.203 nan 8.150 nan 0.000 0.444 61 L N -0.947 120.251 121.223 -0.043 0.000 2.056 61 L HA -0.165 4.176 4.340 0.001 0.000 0.207 61 L C 2.628 179.485 176.870 -0.022 0.000 1.078 61 L CA 1.708 56.528 54.840 -0.032 0.000 0.749 61 L CB -0.502 41.532 42.059 -0.041 0.000 0.901 61 L HN 0.565 nan 8.230 nan 0.000 0.433 62 E N 0.547 120.734 120.200 -0.021 0.000 2.153 62 E HA -0.272 4.078 4.350 0.001 0.000 0.194 62 E C 2.238 178.831 176.600 -0.013 0.000 0.988 62 E CA 0.782 57.174 56.400 -0.014 0.000 0.811 62 E CB 0.126 29.820 29.700 -0.010 0.000 0.746 62 E HN 0.162 nan 8.360 nan 0.000 0.466 63 R N -0.169 120.321 120.500 -0.017 0.000 2.193 63 R HA -0.083 4.258 4.340 0.001 0.000 0.229 63 R C 1.234 177.527 176.300 -0.011 0.000 1.110 63 R CA 1.547 57.636 56.100 -0.017 0.000 0.988 63 R CB -0.372 29.911 30.300 -0.028 0.000 0.871 63 R HN 0.301 nan 8.270 nan 0.000 0.458 64 G N -2.546 106.249 108.800 -0.008 0.000 2.148 64 G HA2 -0.165 3.795 3.960 0.001 0.000 0.203 64 G HA3 -0.165 3.795 3.960 0.001 0.000 0.203 64 G C 0.066 174.971 174.900 0.007 0.000 0.993 64 G CA 0.028 45.128 45.100 -0.001 0.000 0.661 64 G HN 0.625 nan 8.290 nan 0.000 0.518 65 A N -0.021 122.803 122.820 0.006 0.000 2.322 65 A HA 0.770 5.090 4.320 0.001 0.000 0.269 65 A C 0.741 178.343 177.584 0.029 0.000 1.094 65 A CA 0.571 52.623 52.037 0.026 0.000 0.807 65 A CB 0.823 19.836 19.000 0.022 0.000 1.047 65 A HN 0.955 nan 8.150 nan 0.000 0.487 66 S N 0.725 116.457 115.700 0.054 0.000 2.409 66 S HA 0.402 4.873 4.470 0.001 0.000 0.308 66 S C -0.301 174.353 174.600 0.089 0.000 1.080 66 S CA -0.361 57.875 58.200 0.060 0.000 1.081 66 S CB -0.107 63.131 63.200 0.063 0.000 1.009 66 S HN 0.492 nan 8.310 nan 0.000 0.502 67 V N 4.321 124.259 119.914 0.039 0.000 2.439 67 V HA 0.447 4.568 4.120 0.001 0.000 0.282 67 V C 0.436 176.506 176.094 -0.039 0.000 1.039 67 V CA -0.521 61.779 62.300 -0.001 0.000 0.913 67 V CB 1.718 33.508 31.823 -0.056 0.000 0.983 67 V HN 0.657 nan 8.190 nan 0.000 0.460 68 T N 4.268 118.759 114.554 -0.104 0.000 2.807 68 T HA 0.584 4.935 4.350 0.001 0.000 0.279 68 T C -0.398 173.969 174.700 -0.554 0.000 0.993 68 T CA -0.347 61.577 62.100 -0.294 0.000 0.970 68 T CB 1.682 70.410 68.868 -0.233 0.000 0.950 68 T HN 0.366 nan 8.240 nan 0.000 0.441 69 V N 4.121 123.718 119.914 -0.528 0.000 2.483 69 V HA 0.591 4.712 4.120 0.001 0.000 0.295 69 V C -0.910 174.838 176.094 -0.576 0.000 1.035 69 V CA -0.803 61.213 62.300 -0.473 0.000 0.896 69 V CB 1.043 32.712 31.823 -0.256 0.000 0.986 69 V HN 0.729 nan 8.190 nan 0.000 0.447 70 F N 2.441 122.323 119.950 -0.113 0.000 2.495 70 F HA 0.693 5.221 4.527 0.001 0.000 0.327 70 F C 0.139 175.889 175.800 -0.083 0.000 1.103 70 F CA -0.756 57.194 58.000 -0.083 0.000 0.949 70 F CB 1.676 40.617 39.000 -0.099 0.000 1.142 70 F HN 0.450 nan 8.300 nan 0.000 0.457 71 D N 1.916 122.421 120.400 0.174 0.000 2.717 71 D HA 0.178 4.818 4.640 0.001 0.000 0.223 71 D C -0.407 176.038 176.300 0.242 0.000 1.240 71 D CA -0.326 53.739 54.000 0.107 0.000 0.801 71 D CB 1.890 42.725 40.800 0.059 0.000 1.556 71 D HN 0.282 nan 8.370 nan 0.000 0.462 72 F N 1.425 121.372 119.950 -0.005 0.000 2.692 72 F HA 0.329 4.856 4.527 0.001 0.000 0.303 72 F C -0.003 175.823 175.800 0.044 0.000 1.114 72 F CA -1.023 56.991 58.000 0.025 0.000 1.361 72 F CB -0.839 38.180 39.000 0.032 0.000 1.063 72 F HN 0.061 nan 8.300 nan 0.000 0.550 73 S N 0.495 116.365 115.700 0.284 0.000 2.502 73 S HA 0.335 4.806 4.470 0.001 0.000 0.304 73 S C 0.677 175.335 174.600 0.097 0.000 1.097 73 S CA -0.395 57.864 58.200 0.099 0.000 1.045 73 S CB 1.775 65.086 63.200 0.184 0.000 1.019 73 S HN 0.242 nan 8.310 nan 0.000 0.481 74 Q N 3.430 123.264 119.800 0.056 0.000 2.123 74 Q HA 0.116 4.457 4.340 0.001 0.000 0.199 74 Q C 1.165 177.201 176.000 0.060 0.000 0.966 74 Q CA 1.276 57.112 55.803 0.054 0.000 0.845 74 Q CB -0.042 28.717 28.738 0.034 0.000 0.907 74 Q HN 0.769 nan 8.270 nan 0.000 0.439 78 D N 1.952 122.395 120.400 0.072 0.000 2.120 78 D HA -0.051 4.590 4.640 0.001 0.000 0.202 78 D C 1.309 177.657 176.300 0.081 0.000 0.972 78 D CA 1.526 55.562 54.000 0.061 0.000 0.837 78 D CB -0.255 40.573 40.800 0.046 0.000 0.989 78 D HN 0.462 nan 8.370 nan 0.000 0.469 79 D N 0.078 120.543 120.400 0.109 0.000 2.178 79 D HA -0.101 4.539 4.640 0.001 0.000 0.202 79 D C 2.057 178.531 176.300 0.290 0.000 0.974 79 D CA 0.249 54.343 54.000 0.158 0.000 0.841 79 D CB -0.134 40.723 40.800 0.096 0.000 0.953 79 D HN 0.127 nan 8.370 nan 0.000 0.478 80 L N 0.752 122.137 121.223 0.271 0.000 2.044 80 L HA 0.034 4.374 4.340 0.001 0.000 0.205 80 L C 2.066 178.958 176.870 0.037 0.000 1.075 80 L CA 1.674 56.600 54.840 0.143 0.000 0.747 80 L CB -0.786 41.296 42.059 0.039 0.000 0.903 80 L HN -0.031 nan 8.230 nan 0.000 0.435 81 A N -0.822 122.021 122.820 0.038 0.000 2.024 81 A HA -0.265 4.056 4.320 0.001 0.000 0.220 81 A C 2.300 179.900 177.584 0.027 0.000 1.164 81 A CA 1.812 53.858 52.037 0.015 0.000 0.643 81 A CB -0.717 18.294 19.000 0.017 0.000 0.806 81 A HN 0.677 nan 8.150 nan 0.000 0.451 82 E N 0.000 120.235 120.200 0.058 0.000 2.028 82 E HA -0.081 4.270 4.350 0.001 0.000 0.191 82 E C 2.073 178.710 176.600 0.062 0.000 0.988 82 E CA 0.943 57.380 56.400 0.060 0.000 0.799 82 E CB -0.297 29.448 29.700 0.075 0.000 0.755 82 E HN 0.490 nan 8.360 nan 0.000 0.447 83 A N 0.750 123.624 122.820 0.090 0.000 2.131 83 A HA -0.066 4.255 4.320 0.001 0.000 0.220 83 A C 1.593 179.169 177.584 -0.013 0.000 1.158 83 A CA 0.875 52.949 52.037 0.062 0.000 0.665 83 A CB -0.211 18.833 19.000 0.073 0.000 0.795 83 A HN 0.325 nan 8.150 nan 0.000 0.460 84 L N -1.337 119.870 121.223 -0.027 0.000 3.168 84 L HA 0.312 4.653 4.340 0.001 0.000 0.277 84 L C 1.638 178.495 176.870 -0.021 0.000 1.308 84 L CA 0.125 54.939 54.840 -0.043 0.000 0.976 84 L CB 0.485 42.496 42.059 -0.080 0.000 1.383 84 L HN 0.268 nan 8.230 nan 0.000 0.572 85 A N 0.149 122.967 122.820 -0.003 0.000 2.066 85 A HA -0.143 4.178 4.320 0.001 0.000 0.218 85 A C 1.851 179.434 177.584 -0.001 0.000 1.157 85 A CA 1.549 53.587 52.037 0.002 0.000 0.670 85 A CB -0.127 18.880 19.000 0.012 0.000 0.804 85 A HN 0.591 nan 8.150 nan 0.000 0.453 86 D N -0.504 119.894 120.400 -0.002 0.000 2.305 86 D HA -0.008 4.632 4.640 0.001 0.000 0.206 86 D C 0.923 177.219 176.300 -0.007 0.000 0.974 86 D CA 0.179 54.178 54.000 -0.002 0.000 0.871 86 D CB -0.289 40.512 40.800 0.001 0.000 0.947 86 D HN 0.344 nan 8.370 nan 0.000 0.516 87 R N -0.347 120.144 120.500 -0.015 0.000 2.560 87 R HA 0.352 4.693 4.340 0.001 0.000 0.270 87 R C -0.357 175.932 176.300 -0.019 0.000 1.074 87 R CA -0.582 55.506 56.100 -0.020 0.000 1.140 87 R CB 1.329 31.610 30.300 -0.031 0.000 1.073 87 R HN 0.116 nan 8.270 nan 0.000 0.527 88 C N 3.440 122.730 119.300 -0.017 0.000 2.225 88 C HA 0.621 5.082 4.460 0.001 0.000 0.328 88 C C -0.310 174.668 174.990 -0.020 0.000 1.187 88 C CA -0.139 58.870 59.018 -0.014 0.000 1.665 88 C CB -0.796 26.940 27.740 -0.007 0.000 2.253 88 C HN 0.551 nan 8.230 nan 0.000 0.497 89 V N 6.104 126.002 119.914 -0.027 0.000 3.077 89 V HA 0.584 4.705 4.120 0.001 0.000 0.299 89 V C -0.307 175.760 176.094 -0.044 0.000 1.276 89 V CA -0.069 62.206 62.300 -0.041 0.000 0.993 89 V CB 2.842 34.627 31.823 -0.064 0.000 1.076 89 V HN 0.837 nan 8.190 nan 0.000 0.434 90 T N 7.109 121.629 114.554 -0.056 0.000 2.767 90 T HA 0.665 5.016 4.350 0.001 0.000 0.284 90 T C -0.411 174.216 174.700 -0.121 0.000 0.973 90 T CA -0.043 62.020 62.100 -0.062 0.000 0.996 90 T CB 0.636 69.482 68.868 -0.037 0.000 0.927 90 T HN 0.505 nan 8.240 nan 0.000 0.456 91 I N 3.478 123.995 120.570 -0.089 0.000 2.439 91 I HA 0.378 4.549 4.170 0.001 0.000 0.285 91 I C -0.715 175.376 176.117 -0.043 0.000 1.021 91 I CA -0.806 60.434 61.300 -0.100 0.000 1.091 91 I CB 1.725 39.690 38.000 -0.059 0.000 1.242 91 I HN 0.453 nan 8.210 nan 0.000 0.439 92 D N 5.354 125.734 120.400 -0.033 0.000 2.457 92 D HA 0.393 5.033 4.640 0.001 0.000 0.240 92 D C -0.771 175.636 176.300 0.178 0.000 1.041 92 D CA -0.516 53.550 54.000 0.111 0.000 0.861 92 D CB 3.284 44.230 40.800 0.243 0.000 1.394 92 D HN 0.215 nan 8.370 nan 0.000 0.473 93 L N 2.543 123.858 121.223 0.153 0.000 2.325 93 L HA 0.459 4.799 4.340 0.001 0.000 0.284 93 L C -1.010 175.958 176.870 0.164 0.000 1.089 93 L CA 0.122 55.051 54.840 0.149 0.000 0.836 93 L CB 0.061 42.181 42.059 0.102 0.000 1.184 93 L HN 0.303 nan 8.230 nan 0.000 0.444 94 L N 4.098 125.429 121.223 0.181 0.000 2.506 94 L HA 0.518 4.858 4.340 0.001 0.000 0.257 94 L C -1.792 175.132 176.870 0.090 0.000 0.964 94 L CA -0.624 54.268 54.840 0.087 0.000 0.836 94 L CB 2.171 44.201 42.059 -0.048 0.000 1.384 94 L HN 0.497 nan 8.230 nan 0.000 0.410 95 D N 3.803 124.233 120.400 0.050 0.000 2.460 95 D HA 0.157 4.798 4.640 0.001 0.000 0.232 95 D C 0.757 177.028 176.300 -0.049 0.000 1.079 95 D CA -0.280 53.763 54.000 0.072 0.000 0.864 95 D CB 1.476 42.370 40.800 0.157 0.000 1.048 95 D HN 0.589 nan 8.370 nan 0.000 0.523 96 I N 3.338 123.851 120.570 -0.095 0.000 2.657 96 I HA -0.216 3.954 4.170 0.001 0.000 0.261 96 I C 1.986 178.005 176.117 -0.163 0.000 1.212 96 I CA 1.663 62.886 61.300 -0.127 0.000 1.453 96 I CB 0.053 38.008 38.000 -0.076 0.000 1.092 96 I HN 0.539 nan 8.210 nan 0.000 0.452 97 T N -2.155 112.287 114.554 -0.187 0.000 3.107 97 T HA 0.431 4.782 4.350 0.001 0.000 0.249 97 T C 0.824 175.448 174.700 -0.127 0.000 1.096 97 T CA 0.156 62.118 62.100 -0.230 0.000 1.012 97 T CB -0.323 68.366 68.868 -0.299 0.000 0.977 97 T HN 0.241 nan 8.240 nan 0.000 0.527 98 A N 0.963 123.732 122.820 -0.083 0.000 2.264 98 A HA 0.559 4.879 4.320 0.001 0.000 0.304 98 A C 0.100 177.642 177.584 -0.071 0.000 1.100 98 A CA -0.769 51.234 52.037 -0.057 0.000 0.839 98 A CB 0.467 19.451 19.000 -0.028 0.000 1.121 98 A HN 0.515 nan 8.150 nan 0.000 0.496 99 E N 0.786 120.952 120.200 -0.056 0.000 2.384 99 E HA 0.176 4.526 4.350 0.001 0.000 0.266 99 E C -0.399 176.162 176.600 -0.066 0.000 1.012 99 E CA -0.467 55.899 56.400 -0.056 0.000 0.901 99 E CB 0.288 29.963 29.700 -0.041 0.000 0.967 99 E HN 0.422 nan 8.360 nan 0.000 0.435 100 I N 6.202 126.728 120.570 -0.074 0.000 2.618 100 I HA 0.046 4.217 4.170 0.001 0.000 0.284 100 I C -1.842 174.237 176.117 -0.064 0.000 1.146 100 I CA -2.086 59.160 61.300 -0.090 0.000 1.425 100 I CB -0.303 37.646 38.000 -0.085 0.000 1.383 100 I HN 0.436 nan 8.210 nan 0.000 0.562 101 P HA 0.058 nan 4.420 nan 0.000 0.264 101 P C 0.756 178.036 177.300 -0.033 0.000 1.193 101 P CA -0.275 62.799 63.100 -0.043 0.000 0.763 101 P CB 0.351 32.027 31.700 -0.040 0.000 0.810 102 K N 3.707 124.093 120.400 -0.023 0.000 2.160 102 K HA -0.202 4.119 4.320 0.001 0.000 0.206 102 K C 0.887 177.478 176.600 -0.015 0.000 1.047 102 K CA 1.378 57.656 56.287 -0.015 0.000 0.930 102 K CB -0.309 32.184 32.500 -0.012 0.000 0.720 102 K HN 0.391 nan 8.250 nan 0.000 0.450 103 E N 1.289 121.473 120.200 -0.027 0.000 2.510 103 E HA -0.118 4.233 4.350 0.001 0.000 0.202 103 E C 1.475 178.020 176.600 -0.092 0.000 1.072 103 E CA 0.668 57.041 56.400 -0.046 0.000 0.883 103 E CB -0.184 29.487 29.700 -0.049 0.000 0.818 103 E HN 0.514 nan 8.360 nan 0.000 0.548 104 L N -0.135 121.059 121.223 -0.048 0.000 2.920 104 L HA 0.325 4.666 4.340 0.001 0.000 0.257 104 L C 0.864 177.785 176.870 0.084 0.000 1.150 104 L CA -0.285 54.543 54.840 -0.020 0.000 0.959 104 L CB 0.396 42.483 42.059 0.047 0.000 1.321 104 L HN -0.069 nan 8.230 nan 0.000 0.555 105 A N 0.502 123.352 122.820 0.051 0.000 2.540 105 A HA 0.374 4.695 4.320 0.001 0.000 0.239 105 A C 1.495 179.125 177.584 0.076 0.000 1.061 105 A CA 0.757 52.828 52.037 0.058 0.000 0.758 105 A CB -0.300 18.714 19.000 0.024 0.000 0.991 105 A HN 0.584 nan 8.150 nan 0.000 0.502 106 G N 0.839 109.684 108.800 0.076 0.000 2.296 106 G HA2 -0.309 3.651 3.960 0.001 0.000 0.282 106 G HA3 -0.309 3.651 3.960 0.001 0.000 0.282 106 G C 0.743 175.649 174.900 0.010 0.000 1.014 106 G CA 0.987 46.112 45.100 0.042 0.000 0.812 106 G HN 1.137 nan 8.290 nan 0.000 0.508 107 H N -1.415 117.597 119.070 -0.096 0.000 2.544 107 H HA 0.287 4.843 4.556 0.001 0.000 0.269 107 H C 0.117 175.107 175.328 -0.564 0.000 0.970 107 H CA 0.519 56.361 56.048 -0.343 0.000 1.219 107 H CB 0.244 29.722 29.762 -0.473 0.000 1.421 107 H HN 0.376 nan 8.280 nan 0.000 0.555 108 F N 0.259 120.253 119.950 0.073 0.000 2.508 108 F HA 0.192 4.719 4.527 0.001 0.000 0.325 108 F C 1.168 176.933 175.800 -0.058 0.000 1.090 108 F CA -1.015 57.010 58.000 0.041 0.000 0.945 108 F CB 1.549 40.622 39.000 0.122 0.000 1.156 108 F HN -0.133 nan 8.300 nan 0.000 0.463 109 D N 1.421 121.870 120.400 0.081 0.000 2.149 109 D HA -0.042 4.599 4.640 0.001 0.000 0.201 109 D C -0.184 175.807 176.300 -0.515 0.000 0.972 109 D CA 1.733 55.606 54.000 -0.211 0.000 0.835 109 D CB 0.134 40.834 40.800 -0.166 0.000 0.966 109 D HN 0.160 nan 8.370 nan 0.000 0.476 110 F N -0.356 119.663 119.950 0.115 0.000 2.556 110 F HA 0.378 4.905 4.527 0.001 0.000 0.314 110 F C -0.277 175.543 175.800 0.033 0.000 1.106 110 F CA -1.001 57.033 58.000 0.057 0.000 0.911 110 F CB 2.270 41.296 39.000 0.043 0.000 1.190 110 F HN -0.456 nan 8.300 nan 0.000 0.448 111 V N 4.828 124.837 119.914 0.158 0.000 2.378 111 V HA 0.497 4.617 4.120 0.001 0.000 0.288 111 V C -0.469 175.669 176.094 0.074 0.000 1.016 111 V CA -0.651 61.680 62.300 0.051 0.000 0.840 111 V CB 1.627 33.446 31.823 -0.006 0.000 0.994 111 V HN 0.526 nan 8.190 nan 0.000 0.431 112 L N 6.394 127.647 121.223 0.050 0.000 2.334 112 L HA 0.752 5.093 4.340 0.001 0.000 0.276 112 L C -0.217 176.641 176.870 -0.019 0.000 1.014 112 L CA -0.539 54.343 54.840 0.069 0.000 0.815 112 L CB 1.726 43.794 42.059 0.016 0.000 1.268 112 L HN 0.760 nan 8.230 nan 0.000 0.428 113 N N 0.088 118.815 118.700 0.044 0.000 2.405 113 N HA 0.213 4.953 4.740 0.001 0.000 0.274 113 N C -1.969 173.556 175.510 0.025 0.000 1.170 113 N CA -0.680 52.338 53.050 -0.054 0.000 0.848 113 N CB 2.748 41.224 38.487 -0.019 0.000 1.629 113 N HN 0.467 nan 8.380 nan 0.000 0.481 114 D N 0.907 121.249 120.400 -0.097 0.000 2.427 114 D HA 0.330 4.970 4.640 0.001 0.000 0.226 114 D C -0.043 176.317 176.300 0.099 0.000 1.076 114 D CA -0.052 53.996 54.000 0.080 0.000 0.849 114 D CB 0.330 41.107 40.800 -0.039 0.000 1.052 114 D HN 0.620 nan 8.370 nan 0.000 0.515 115 R N 1.804 122.395 120.500 0.151 0.000 3.770 115 R HA -0.211 4.129 4.340 0.001 0.000 0.305 115 R C 0.855 177.162 176.300 0.011 0.000 1.184 115 R CA 0.409 56.586 56.100 0.129 0.000 0.823 115 R CB -1.571 28.855 30.300 0.210 0.000 1.285 115 R HN 0.476 nan 8.270 nan 0.000 0.499 116 L N -0.200 120.968 121.223 -0.091 0.000 2.240 116 L HA 0.112 4.452 4.340 0.001 0.000 0.211 116 L C 1.770 178.284 176.870 -0.593 0.000 1.106 116 L CA 1.516 56.170 54.840 -0.310 0.000 0.793 116 L CB 0.030 41.946 42.059 -0.239 0.000 0.927 116 L HN 0.355 nan 8.230 nan 0.000 0.446 117 I N -0.007 120.382 120.570 -0.303 0.000 2.614 117 I HA -0.231 3.940 4.170 0.001 0.000 0.258 117 I C 1.564 177.613 176.117 -0.113 0.000 1.189 117 I CA 1.024 62.183 61.300 -0.236 0.000 1.462 117 I CB -0.367 37.546 38.000 -0.144 0.000 1.092 117 I HN 0.382 nan 8.210 nan 0.000 0.442 118 N N 0.263 118.954 118.700 -0.015 0.000 2.459 118 N HA -0.071 4.670 4.740 0.001 0.000 0.181 118 N C 1.283 176.861 175.510 0.114 0.000 1.046 118 N CA 0.379 53.569 53.050 0.234 0.000 0.904 118 N CB 0.161 38.851 38.487 0.339 0.000 0.964 118 N HN 0.046 nan 8.380 nan 0.000 0.444 119 R N 0.073 120.458 120.500 -0.192 0.000 2.320 119 R HA 0.167 4.507 4.340 0.001 0.000 0.211 119 R C -0.744 175.499 176.300 -0.095 0.000 0.931 119 R CA 0.032 56.024 56.100 -0.180 0.000 1.071 119 R CB -0.531 29.600 30.300 -0.281 0.000 1.025 119 R HN 0.117 nan 8.270 nan 0.000 0.495 120 F N -0.547 119.515 119.950 0.187 0.000 2.556 120 F HA 0.349 4.877 4.527 0.001 0.000 0.327 120 F C 1.291 177.198 175.800 0.179 0.000 1.059 120 F CA -1.796 56.300 58.000 0.160 0.000 0.953 120 F CB 0.550 39.627 39.000 0.129 0.000 1.227 120 F HN -0.213 nan 8.300 nan 0.000 0.478 121 T N -2.980 111.768 114.554 0.324 0.000 2.754 121 T HA 0.208 4.558 4.350 0.001 0.000 0.286 121 T C 1.015 175.835 174.700 0.200 0.000 0.997 121 T CA -0.214 61.983 62.100 0.161 0.000 0.982 121 T CB 0.696 69.597 68.868 0.056 0.000 1.027 121 T HN 0.558 nan 8.240 nan 0.000 0.529 122 T N 1.221 115.829 114.554 0.091 0.000 2.674 122 T HA -0.106 4.245 4.350 0.001 0.000 0.265 122 T C 1.909 176.617 174.700 0.014 0.000 1.039 122 T CA 1.883 64.049 62.100 0.110 0.000 1.150 122 T CB -0.554 68.320 68.868 0.009 0.000 0.864 122 T HN 0.934 nan 8.240 nan 0.000 0.427 123 E N 1.843 122.014 120.200 -0.048 0.000 2.153 123 E HA -0.133 4.218 4.350 0.001 0.000 0.194 123 E C 1.941 178.474 176.600 -0.111 0.000 0.988 123 E CA 1.301 57.641 56.400 -0.100 0.000 0.811 123 E CB -0.414 29.235 29.700 -0.084 0.000 0.746 123 E HN 0.510 nan 8.360 nan 0.000 0.466 124 E N 0.524 120.670 120.200 -0.089 0.000 2.047 124 E HA -0.158 4.193 4.350 0.001 0.000 0.191 124 E C 2.166 178.523 176.600 -0.405 0.000 0.987 124 E CA 1.070 57.336 56.400 -0.225 0.000 0.799 124 E CB -0.225 29.393 29.700 -0.137 0.000 0.752 124 E HN 0.447 nan 8.360 nan 0.000 0.449 125 A N 1.427 124.170 122.820 -0.128 0.000 1.940 125 A HA -0.222 4.099 4.320 0.001 0.000 0.219 125 A C 2.041 179.559 177.584 -0.109 0.000 1.176 125 A CA 1.367 53.392 52.037 -0.020 0.000 0.631 125 A CB -0.406 18.753 19.000 0.266 0.000 0.814 125 A HN 0.103 nan 8.150 nan 0.000 0.446 126 R N -0.749 119.680 120.500 -0.120 0.000 2.082 126 R HA -0.113 4.227 4.340 0.001 0.000 0.234 126 R C 2.495 178.718 176.300 -0.128 0.000 1.136 126 R CA 1.703 57.721 56.100 -0.136 0.000 0.935 126 R CB -0.386 29.789 30.300 -0.208 0.000 0.842 126 R HN 0.467 nan 8.270 nan 0.000 0.430 127 R N 0.315 120.718 120.500 -0.162 0.000 2.103 127 R HA -0.184 4.157 4.340 0.001 0.000 0.242 127 R C 2.389 178.584 176.300 -0.175 0.000 1.142 127 R CA 1.584 57.589 56.100 -0.157 0.000 0.960 127 R CB -0.522 29.674 30.300 -0.174 0.000 0.858 127 R HN 0.279 nan 8.270 nan 0.000 0.439 128 A N 0.731 123.383 122.820 -0.280 0.000 1.865 128 A HA -0.221 4.100 4.320 0.001 0.000 0.217 128 A C 2.504 180.063 177.584 -0.042 0.000 1.191 128 A CA 1.729 53.629 52.037 -0.229 0.000 0.623 128 A CB -0.986 17.795 19.000 -0.365 0.000 0.826 128 A HN 0.492 nan 8.150 nan 0.000 0.444 129 C N -1.394 117.908 119.300 0.003 0.000 2.413 129 C HA -0.105 4.355 4.460 0.001 0.000 0.276 129 C C 2.495 177.555 174.990 0.118 0.000 1.236 129 C CA 1.100 60.190 59.018 0.120 0.000 1.735 129 C CB -1.551 26.217 27.740 0.048 0.000 2.031 129 C HN 0.646 nan 8.230 nan 0.000 0.474 130 L N 1.437 122.683 121.223 0.038 0.000 2.021 130 L HA 0.005 4.345 4.340 0.001 0.000 0.215 130 L C 1.749 178.625 176.870 0.010 0.000 1.074 130 L CA 2.018 56.872 54.840 0.023 0.000 0.760 130 L CB -1.605 40.446 42.059 -0.013 0.000 0.889 130 L HN 0.403 nan 8.230 nan 0.000 0.433 134 S N 0.664 116.381 115.700 0.028 0.000 2.382 134 S HA -0.076 4.394 4.470 0.001 0.000 0.228 134 S C 1.836 176.466 174.600 0.051 0.000 1.027 134 S CA 1.473 59.686 58.200 0.022 0.000 0.991 134 S CB -0.094 63.105 63.200 -0.002 0.000 0.823 134 S HN 0.304 nan 8.310 nan 0.000 0.469 135 L N 1.416 122.681 121.223 0.070 0.000 2.046 135 L HA -0.054 4.286 4.340 0.001 0.000 0.208 135 L C 2.507 179.520 176.870 0.239 0.000 1.077 135 L CA 1.569 56.521 54.840 0.187 0.000 0.747 135 L CB -0.647 41.510 42.059 0.163 0.000 0.896 135 L HN 0.426 nan 8.230 nan 0.000 0.432 136 V N -3.446 116.545 119.914 0.128 0.000 3.306 136 V HA 0.297 4.417 4.120 0.001 0.000 0.264 136 V C 1.744 177.854 176.094 0.026 0.000 1.149 136 V CA 0.536 62.888 62.300 0.085 0.000 1.143 136 V CB -0.765 31.053 31.823 -0.008 0.000 0.767 136 V HN 0.527 nan 8.190 nan 0.000 0.476 137 G N 2.074 110.892 108.800 0.030 0.000 2.879 137 G HA2 -0.467 3.493 3.960 0.001 0.000 0.353 137 G HA3 -0.467 3.493 3.960 0.001 0.000 0.353 137 G C 1.156 176.047 174.900 -0.015 0.000 1.182 137 G CA 2.098 47.201 45.100 0.005 0.000 0.957 137 G HN 1.616 nan 8.290 nan 0.000 0.587 138 S N 1.385 117.064 115.700 -0.035 0.000 2.582 138 S HA 0.596 5.067 4.470 0.001 0.000 0.234 138 S C 1.129 175.677 174.600 -0.088 0.000 0.961 138 S CA 0.724 58.897 58.200 -0.045 0.000 0.953 138 S CB 0.522 63.698 63.200 -0.040 0.000 0.800 138 S HN 1.505 nan 8.310 nan 0.000 0.471 139 G N 0.926 109.656 108.800 -0.117 0.000 2.494 139 G HA2 0.521 4.481 3.960 0.001 0.000 0.270 139 G HA3 0.521 4.481 3.960 0.001 0.000 0.270 139 G C -0.689 174.077 174.900 -0.223 0.000 1.423 139 G CA -0.504 44.461 45.100 -0.226 0.000 1.055 139 G HN 0.327 nan 8.290 nan 0.000 0.536 140 T N -0.402 113.953 114.554 -0.332 0.000 2.823 140 T HA 0.503 4.853 4.350 0.001 0.000 0.279 140 T C -0.454 174.172 174.700 -0.123 0.000 0.998 140 T CA -0.277 61.716 62.100 -0.179 0.000 0.994 140 T CB 1.848 70.686 68.868 -0.050 0.000 0.960 140 T HN 0.272 nan 8.240 nan 0.000 0.448 141 V N 3.945 123.686 119.914 -0.289 0.000 2.435 141 V HA 0.499 4.620 4.120 0.001 0.000 0.290 141 V C 0.047 175.976 176.094 -0.276 0.000 1.030 141 V CA -0.860 61.203 62.300 -0.395 0.000 0.881 141 V CB 1.391 32.631 31.823 -0.971 0.000 0.983 141 V HN 0.718 nan 8.190 nan 0.000 0.445 142 R N 3.394 123.893 120.500 -0.003 0.000 2.337 142 R HA 0.777 5.118 4.340 0.001 0.000 0.319 142 R C -0.627 175.833 176.300 0.267 0.000 0.954 142 R CA -0.351 55.827 56.100 0.130 0.000 0.840 142 R CB 1.936 32.335 30.300 0.165 0.000 1.164 142 R HN 0.789 nan 8.270 nan 0.000 0.472 143 A N 1.931 124.941 122.820 0.318 0.000 2.357 143 A HA 0.434 4.754 4.320 0.001 0.000 0.295 143 A C -0.245 177.567 177.584 0.380 0.000 1.121 143 A CA -0.732 51.527 52.037 0.370 0.000 0.742 143 A CB 1.251 20.478 19.000 0.377 0.000 1.181 143 A HN 0.683 nan 8.150 nan 0.000 0.454 144 S N 1.209 117.136 115.700 0.378 0.000 2.585 144 S HA 0.767 5.238 4.470 0.001 0.000 0.277 144 S C -0.331 174.428 174.600 0.264 0.000 1.241 144 S CA -0.525 57.861 58.200 0.309 0.000 1.041 144 S CB 1.383 64.775 63.200 0.320 0.000 0.987 144 S HN 0.977 nan 8.310 nan 0.000 0.512 145 V N 2.352 122.426 119.914 0.266 0.000 2.638 145 V HA 0.456 4.577 4.120 0.001 0.000 0.306 145 V C -0.023 176.181 176.094 0.183 0.000 1.052 145 V CA -0.953 61.453 62.300 0.177 0.000 0.885 145 V CB 1.857 33.719 31.823 0.066 0.000 0.999 145 V HN 0.961 nan 8.190 nan 0.000 0.424 146 K N 4.093 124.594 120.400 0.167 0.000 2.368 146 K HA 0.524 4.845 4.320 0.001 0.000 0.282 146 K C -1.134 175.526 176.600 0.100 0.000 1.035 146 K CA -0.228 56.115 56.287 0.094 0.000 0.973 146 K CB 0.578 33.085 32.500 0.011 0.000 0.957 146 K HN 0.547 nan 8.250 nan 0.000 0.474 147 L N 2.840 124.096 121.223 0.054 0.000 2.334 147 L HA 0.482 4.823 4.340 0.001 0.000 0.276 147 L C 0.754 177.621 176.870 -0.004 0.000 1.014 147 L CA -0.395 54.488 54.840 0.072 0.000 0.815 147 L CB 1.655 43.768 42.059 0.091 0.000 1.268 147 L HN 1.014 nan 8.230 nan 0.000 0.428 148 G N 1.298 110.075 108.800 -0.038 0.000 2.593 148 G HA2 -0.231 3.729 3.960 0.001 0.000 0.237 148 G HA3 -0.231 3.729 3.960 0.001 0.000 0.237 148 G C -0.750 174.056 174.900 -0.157 0.000 1.312 148 G CA -0.652 44.343 45.100 -0.175 0.000 0.896 148 G HN 0.291 nan 8.290 nan 0.000 0.574 149 F N 0.238 120.260 119.950 0.120 0.000 2.375 149 F HA 0.641 5.169 4.527 0.001 0.000 0.333 149 F C 0.982 176.845 175.800 0.105 0.000 1.104 149 F CA -0.386 57.724 58.000 0.182 0.000 1.149 149 F CB 0.491 39.588 39.000 0.161 0.000 1.190 149 F HN 0.443 nan 8.300 nan 0.000 0.533 150 Y N 1.381 121.880 120.300 0.332 0.000 2.314 150 Y HA 0.027 4.577 4.550 0.001 0.000 0.334 150 Y C 1.521 177.492 175.900 0.117 0.000 1.266 150 Y CA -0.213 58.005 58.100 0.197 0.000 1.391 150 Y CB 0.411 38.978 38.460 0.177 0.000 1.306 150 Y HN 0.553 nan 8.280 nan 0.000 0.558 151 D N 0.930 121.462 120.400 0.219 0.000 2.104 151 D HA -0.240 4.401 4.640 0.001 0.000 0.194 151 D C 2.110 178.425 176.300 0.025 0.000 0.994 151 D CA 1.513 55.572 54.000 0.097 0.000 0.830 151 D CB -0.269 40.577 40.800 0.077 0.000 0.959 151 D HN 0.668 nan 8.370 nan 0.000 0.452 152 I N 0.845 121.432 120.570 0.029 0.000 2.530 152 I HA -0.269 3.901 4.170 0.001 0.000 0.257 152 I C 1.111 177.105 176.117 -0.205 0.000 1.179 152 I CA 1.368 62.593 61.300 -0.125 0.000 1.440 152 I CB 0.153 38.016 38.000 -0.228 0.000 1.087 152 I HN -0.160 nan 8.210 nan 0.000 0.440 153 D N 0.712 121.041 120.400 -0.118 0.000 2.123 153 D HA -0.133 4.507 4.640 0.001 0.000 0.200 153 D C 2.280 178.395 176.300 -0.308 0.000 0.976 153 D CA 1.227 55.058 54.000 -0.282 0.000 0.831 153 D CB -0.262 40.554 40.800 0.025 0.000 0.974 153 D HN 0.368 nan 8.370 nan 0.000 0.469 154 L N 0.836 121.931 121.223 -0.214 0.000 2.042 154 L HA -0.182 4.159 4.340 0.001 0.000 0.210 154 L C 2.358 179.050 176.870 -0.296 0.000 1.076 154 L CA 1.130 55.829 54.840 -0.235 0.000 0.749 154 L CB -0.420 41.564 42.059 -0.125 0.000 0.893 154 L HN -0.022 nan 8.230 nan 0.000 0.432 155 K N 0.231 120.429 120.400 -0.338 0.000 2.097 155 K HA -0.112 4.208 4.320 0.001 0.000 0.206 155 K C 2.139 178.467 176.600 -0.454 0.000 1.049 155 K CA 1.141 57.085 56.287 -0.571 0.000 0.933 155 K CB -0.364 31.832 32.500 -0.506 0.000 0.717 155 K HN 0.326 nan 8.250 nan 0.000 0.442 156 L N 1.005 122.062 121.223 -0.277 0.000 2.017 156 L HA -0.207 4.133 4.340 0.001 0.000 0.208 156 L C 2.389 179.296 176.870 0.062 0.000 1.073 156 L CA 0.834 55.620 54.840 -0.091 0.000 0.745 156 L CB -0.497 41.462 42.059 -0.166 0.000 0.894 156 L HN 0.080 nan 8.230 nan 0.000 0.432 157 I N 0.057 120.569 120.570 -0.097 0.000 2.127 157 I HA -0.329 3.842 4.170 0.001 0.000 0.241 157 I C 2.509 178.593 176.117 -0.055 0.000 1.075 157 I CA 1.713 62.939 61.300 -0.122 0.000 1.334 157 I CB -1.334 36.498 38.000 -0.280 0.000 1.040 157 I HN 0.449 nan 8.210 nan 0.000 0.405 158 E N 0.747 120.874 120.200 -0.122 0.000 2.012 158 E HA -0.254 4.096 4.350 0.001 0.000 0.197 158 E C 2.202 178.882 176.600 0.133 0.000 1.007 158 E CA 1.574 57.941 56.400 -0.056 0.000 0.816 158 E CB -0.225 29.355 29.700 -0.201 0.000 0.762 158 E HN 0.423 nan 8.360 nan 0.000 0.451 159 Y N -0.393 119.921 120.300 0.023 0.000 2.616 159 Y HA 0.159 4.709 4.550 0.001 0.000 0.296 159 Y C 2.051 178.005 175.900 0.089 0.000 1.154 159 Y CA 0.818 58.940 58.100 0.035 0.000 1.325 159 Y CB -0.367 38.097 38.460 0.006 0.000 1.007 159 Y HN 0.210 nan 8.280 nan 0.000 0.542 160 G N -1.270 107.701 108.800 0.285 0.000 2.850 160 G HA2 -0.035 3.926 3.960 0.001 0.000 0.211 160 G HA3 -0.035 3.926 3.960 0.001 0.000 0.211 160 G C 1.467 176.460 174.900 0.154 0.000 1.124 160 G CA 0.143 45.434 45.100 0.317 0.000 0.769 160 G HN 0.276 nan 8.290 nan 0.000 0.535 161 E N 0.973 121.236 120.200 0.105 0.000 2.028 161 E HA -0.045 4.306 4.350 0.001 0.000 0.190 161 E C 2.454 179.094 176.600 0.066 0.000 0.984 161 E CA 1.018 57.452 56.400 0.058 0.000 0.800 161 E CB -0.152 29.571 29.700 0.038 0.000 0.758 161 E HN 0.412 nan 8.360 nan 0.000 0.448 162 Q N -0.504 119.349 119.800 0.088 0.000 2.248 162 Q HA -0.132 4.208 4.340 0.001 0.000 0.208 162 Q C 1.965 178.001 176.000 0.060 0.000 0.984 162 Q CA 1.426 57.272 55.803 0.071 0.000 0.875 162 Q CB -0.120 28.668 28.738 0.084 0.000 0.910 162 Q HN 0.124 nan 8.270 nan 0.000 0.433 163 S N -1.519 114.230 115.700 0.082 0.000 2.524 163 S HA 0.133 4.603 4.470 0.001 0.000 0.216 163 S C 1.202 175.842 174.600 0.065 0.000 0.987 163 S CA 0.623 58.869 58.200 0.075 0.000 0.909 163 S CB 0.089 63.354 63.200 0.109 0.000 0.781 163 S HN 0.612 nan 8.310 nan 0.000 0.521 164 G N 1.227 110.062 108.800 0.058 0.000 2.203 164 G HA2 -0.301 3.660 3.960 0.001 0.000 0.263 164 G HA3 -0.301 3.660 3.960 0.001 0.000 0.263 164 G C 0.618 175.539 174.900 0.035 0.000 1.012 164 G CA 1.023 46.144 45.100 0.036 0.000 0.749 164 G HN 0.743 nan 8.290 nan 0.000 0.512 165 T N -2.060 112.536 114.554 0.069 0.000 3.086 165 T HA 0.348 4.699 4.350 0.001 0.000 0.250 165 T C 2.128 176.793 174.700 -0.059 0.000 1.074 165 T CA 0.775 62.925 62.100 0.084 0.000 0.988 165 T CB 0.364 69.365 68.868 0.221 0.000 0.988 165 T HN 0.441 nan 8.240 nan 0.000 0.530 166 L N 2.390 123.519 121.223 -0.156 0.000 2.013 166 L HA 0.073 4.413 4.340 0.001 0.000 0.212 166 L C 2.709 179.272 176.870 -0.511 0.000 1.073 166 L CA 2.028 56.580 54.840 -0.479 0.000 0.753 166 L CB -1.135 40.805 42.059 -0.198 0.000 0.890 166 L HN 0.340 nan 8.230 nan 0.000 0.432 167 A N -0.924 121.760 122.820 -0.226 0.000 2.076 167 A HA -0.268 4.053 4.320 0.001 0.000 0.220 167 A C 2.419 179.910 177.584 -0.154 0.000 1.160 167 A CA 1.824 53.760 52.037 -0.168 0.000 0.653 167 A CB -0.703 18.239 19.000 -0.097 0.000 0.801 167 A HN 0.565 nan 8.150 nan 0.000 0.455 168 K N -0.819 119.504 120.400 -0.129 0.000 2.211 168 K HA -0.092 4.228 4.320 0.001 0.000 0.203 168 K C 0.991 177.651 176.600 0.099 0.000 1.050 168 K CA 1.634 57.924 56.287 0.004 0.000 0.945 168 K CB -0.165 32.385 32.500 0.085 0.000 0.732 168 K HN 0.695 nan 8.250 nan 0.000 0.451 169 F N -2.613 117.399 119.950 0.103 0.000 2.856 169 F HA 0.382 4.910 4.527 0.001 0.000 0.338 169 F C -0.456 175.476 175.800 0.220 0.000 1.100 169 F CA -1.297 56.792 58.000 0.149 0.000 1.150 169 F CB 0.396 39.488 39.000 0.154 0.000 1.101 169 F HN -0.197 nan 8.300 nan 0.000 0.548 170 F N 2.658 122.416 119.950 -0.320 0.000 2.562 170 F HA 0.501 5.029 4.527 0.001 0.000 0.319 170 F C -1.360 174.255 175.800 -0.309 0.000 1.154 170 F CA -1.353 56.432 58.000 -0.359 0.000 0.931 170 F CB 1.146 39.847 39.000 -0.499 0.000 1.198 170 F HN -0.032 nan 8.300 nan 0.000 0.444 171 D N 8.386 128.227 120.400 -0.931 0.000 2.412 171 D HA 0.396 5.037 4.640 0.001 0.000 0.224 171 D C -2.195 173.462 176.300 -1.073 0.000 1.093 171 D CA -2.576 50.972 54.000 -0.754 0.000 0.850 171 D CB 2.138 42.692 40.800 -0.410 0.000 1.046 171 D HN 0.251 nan 8.370 nan 0.000 0.507 172 P HA -0.083 nan 4.420 nan 0.000 0.225 172 P C 1.457 178.559 177.300 -0.330 0.000 1.156 172 P CA 0.610 63.327 63.100 -0.638 0.000 0.787 172 P CB 0.160 31.690 31.700 -0.283 0.000 0.802 173 S N 1.172 116.701 115.700 -0.284 0.000 2.372 173 S HA -0.210 4.260 4.470 0.001 0.000 0.227 173 S C 1.430 175.932 174.600 -0.163 0.000 1.044 173 S CA 1.985 60.078 58.200 -0.178 0.000 1.050 173 S CB -1.238 61.869 63.200 -0.155 0.000 0.901 173 S HN 0.257 nan 8.310 nan 0.000 0.447 174 D N -0.304 119.966 120.400 -0.217 0.000 2.540 174 D HA 0.160 4.801 4.640 0.001 0.000 0.229 174 D C -0.301 175.857 176.300 -0.237 0.000 1.250 174 D CA -0.287 53.596 54.000 -0.194 0.000 0.817 174 D CB -0.585 40.113 40.800 -0.170 0.000 1.060 174 D HN 0.540 nan 8.370 nan 0.000 0.508 175 K N 0.139 120.356 120.400 -0.304 0.000 3.239 175 K HA -0.101 4.219 4.320 0.001 0.000 0.270 175 K C -0.800 175.702 176.600 -0.163 0.000 1.049 175 K CA 0.705 56.882 56.287 -0.185 0.000 0.769 175 K CB -2.482 30.060 32.500 0.070 0.000 1.305 175 K HN 0.218 nan 8.250 nan 0.000 0.469 176 T N 1.003 115.352 114.554 -0.342 0.000 2.795 176 T HA 0.535 4.885 4.350 0.001 0.000 0.282 176 T C -0.104 174.501 174.700 -0.159 0.000 0.980 176 T CA -0.457 61.533 62.100 -0.184 0.000 1.012 176 T CB 0.436 69.198 68.868 -0.176 0.000 0.936 176 T HN 0.105 nan 8.240 nan 0.000 0.457 177 F N 1.728 121.726 119.950 0.079 0.000 2.404 177 F HA 0.317 4.845 4.527 0.001 0.000 0.339 177 F C 0.889 176.495 175.800 -0.323 0.000 1.105 177 F CA -0.760 57.229 58.000 -0.017 0.000 1.087 177 F CB 0.966 39.844 39.000 -0.204 0.000 1.143 177 F HN 0.616 nan 8.300 nan 0.000 0.491 178 H N 3.884 122.954 119.070 -0.000 0.000 2.673 178 H HA 0.240 4.797 4.556 0.001 0.000 0.293 178 H C 0.187 175.456 175.328 -0.098 0.000 1.065 178 H CA -0.612 55.376 56.048 -0.100 0.000 1.236 178 H CB 0.471 30.267 29.762 0.057 0.000 1.389 178 H HN 0.588 nan 8.280 nan 0.000 0.481 179 F N 2.138 122.303 119.950 0.359 0.000 2.113 179 F HA -0.091 4.436 4.527 0.001 0.000 0.297 179 F C 2.560 178.338 175.800 -0.037 0.000 1.103 179 F CA 0.601 58.646 58.000 0.074 0.000 1.248 179 F CB -0.237 38.815 39.000 0.087 0.000 0.999 179 F HN 0.434 nan 8.300 nan 0.000 0.475 180 R N 0.692 121.314 120.500 0.203 0.000 2.395 180 R HA -0.104 4.237 4.340 0.001 0.000 0.203 180 R C 0.783 177.006 176.300 -0.130 0.000 1.076 180 R CA 0.879 56.995 56.100 0.027 0.000 1.059 180 R CB -0.173 30.160 30.300 0.056 0.000 0.860 180 R HN 0.291 nan 8.270 nan 0.000 0.476 181 E N -1.712 118.387 120.200 -0.168 0.000 2.641 181 E HA 0.095 4.446 4.350 0.001 0.000 0.224 181 E C 0.714 177.327 176.600 0.022 0.000 0.951 181 E CA 0.306 56.627 56.400 -0.132 0.000 1.102 181 E CB 1.209 30.753 29.700 -0.259 0.000 1.091 181 E HN 0.335 nan 8.360 nan 0.000 0.507 182 A N 1.111 123.797 122.820 -0.223 0.000 2.167 182 A HA 0.252 4.572 4.320 0.001 0.000 0.214 182 A C 1.667 179.135 177.584 -0.193 0.000 1.151 182 A CA 1.190 52.903 52.037 -0.539 0.000 0.735 182 A CB -0.459 17.612 19.000 -1.550 0.000 0.802 182 A HN 0.264 nan 8.150 nan 0.000 0.467 183 G N 0.461 109.191 108.800 -0.116 0.000 2.699 183 G HA2 -0.545 3.415 3.960 0.001 0.000 0.347 183 G HA3 -0.545 3.415 3.960 0.001 0.000 0.347 183 G C 0.935 175.793 174.900 -0.070 0.000 1.225 183 G CA 1.403 46.466 45.100 -0.063 0.000 0.973 183 G HN 0.579 nan 8.290 nan 0.000 0.551 184 D N -0.152 120.224 120.400 -0.038 0.000 2.264 184 D HA 0.089 4.729 4.640 0.001 0.000 0.208 184 D C 2.566 178.841 176.300 -0.041 0.000 0.966 184 D CA 1.488 55.468 54.000 -0.034 0.000 0.864 184 D CB -0.053 40.736 40.800 -0.017 0.000 0.933 184 D HN 0.292 nan 8.370 nan 0.000 0.499 185 V N 0.386 120.272 119.914 -0.047 0.000 2.427 185 V HA -0.169 3.952 4.120 0.001 0.000 0.248 185 V C 2.394 178.440 176.094 -0.079 0.000 1.051 185 V CA 1.017 63.302 62.300 -0.025 0.000 1.048 185 V CB -0.522 31.301 31.823 -0.000 0.000 0.666 185 V HN 0.288 nan 8.190 nan 0.000 0.456 186 L N 1.084 122.206 121.223 -0.168 0.000 1.971 186 L HA -0.229 4.111 4.340 0.001 0.000 0.215 186 L C 2.106 178.889 176.870 -0.144 0.000 1.072 186 L CA 2.340 57.061 54.840 -0.198 0.000 0.758 186 L CB -1.037 40.915 42.059 -0.179 0.000 0.889 186 L HN 0.346 nan 8.230 nan 0.000 0.433 187 D N -0.825 119.521 120.400 -0.091 0.000 2.149 187 D HA -0.272 4.369 4.640 0.001 0.000 0.194 187 D C 2.330 178.607 176.300 -0.038 0.000 1.001 187 D CA 1.745 55.708 54.000 -0.061 0.000 0.849 187 D CB -0.240 40.534 40.800 -0.043 0.000 0.939 187 D HN 0.305 nan 8.370 nan 0.000 0.449 188 R N -0.188 120.307 120.500 -0.009 0.000 2.189 188 R HA 0.111 4.451 4.340 0.001 0.000 0.218 188 R C 1.668 178.074 176.300 0.177 0.000 1.074 188 R CA 1.058 57.186 56.100 0.047 0.000 0.991 188 R CB 0.087 30.381 30.300 -0.010 0.000 0.883 188 R HN 0.182 nan 8.270 nan 0.000 0.457 189 A N 0.090 122.957 122.820 0.079 0.000 2.169 189 A HA 0.231 4.551 4.320 0.001 0.000 0.210 189 A C 0.581 178.097 177.584 -0.114 0.000 1.168 189 A CA -0.331 51.698 52.037 -0.013 0.000 0.813 189 A CB 0.116 19.036 19.000 -0.134 0.000 0.861 189 A HN 0.176 nan 8.150 nan 0.000 0.481 190 L N 1.582 122.728 121.223 -0.129 0.000 2.578 190 L HA 0.113 4.453 4.340 0.001 0.000 0.279 190 L C 0.320 177.157 176.870 -0.054 0.000 1.227 190 L CA -0.087 54.666 54.840 -0.146 0.000 0.900 190 L CB 0.560 42.562 42.059 -0.095 0.000 1.144 190 L HN 0.339 nan 8.230 nan 0.000 0.496 191 V N 1.857 121.755 119.914 -0.026 0.000 3.103 191 V HA 0.636 4.756 4.120 0.001 0.000 0.318 191 V C -2.463 173.682 176.094 0.085 0.000 1.114 191 V CA -2.441 59.877 62.300 0.029 0.000 1.020 191 V CB 1.320 33.162 31.823 0.031 0.000 1.085 191 V HN 0.538 nan 8.190 nan 0.000 0.446 192 P HA 0.236 nan 4.420 nan 0.000 0.271 192 P C -0.765 176.608 177.300 0.122 0.000 1.233 192 P CA 0.462 63.610 63.100 0.080 0.000 0.764 192 P CB -0.126 31.598 31.700 0.040 0.000 0.825 193 H N 3.676 122.775 119.070 0.048 0.000 2.539 193 H HA 0.316 4.873 4.556 0.001 0.000 0.247 193 H C 1.123 176.429 175.328 -0.036 0.000 1.363 193 H CA 0.554 56.626 56.048 0.041 0.000 1.371 193 H CB -0.155 29.661 29.762 0.090 0.000 1.438 193 H HN 0.715 nan 8.280 nan 0.000 0.523 194 G N 3.224 111.999 108.800 -0.043 0.000 2.565 194 G HA2 -0.309 3.652 3.960 0.001 0.000 0.295 194 G HA3 -0.309 3.652 3.960 0.001 0.000 0.295 194 G C 0.529 175.428 174.900 -0.001 0.000 1.165 194 G CA 0.469 45.547 45.100 -0.036 0.000 0.977 194 G HN 0.535 nan 8.290 nan 0.000 0.546 195 L N 0.725 121.942 121.223 -0.009 0.000 3.122 195 L HA 0.455 4.795 4.340 0.001 0.000 0.274 195 L C 0.598 177.451 176.870 -0.029 0.000 1.222 195 L CA -0.391 54.439 54.840 -0.016 0.000 1.028 195 L CB 0.247 42.292 42.059 -0.024 0.000 1.386 195 L HN 0.316 nan 8.230 nan 0.000 0.578 196 I N 1.514 122.063 120.570 -0.033 0.000 2.588 196 I HA 0.001 4.172 4.170 0.001 0.000 0.283 196 I C 0.331 176.422 176.117 -0.044 0.000 1.119 196 I CA -0.346 60.908 61.300 -0.077 0.000 1.419 196 I CB 0.456 38.356 38.000 -0.166 0.000 1.394 196 I HN 0.209 nan 8.210 nan 0.000 0.562 197 D N 5.215 125.584 120.400 -0.052 0.000 2.358 197 D HA 0.106 4.746 4.640 0.001 0.000 0.244 197 D C 0.632 176.922 176.300 -0.017 0.000 1.163 197 D CA -0.551 53.431 54.000 -0.029 0.000 0.945 197 D CB 0.812 41.593 40.800 -0.033 0.000 1.152 197 D HN 0.204 nan 8.370 nan 0.000 0.451 198 K N 0.389 120.786 120.400 -0.005 0.000 2.063 198 K HA -0.034 4.286 4.320 0.001 0.000 0.208 198 K C -0.831 175.772 176.600 0.005 0.000 1.048 198 K CA 1.150 57.440 56.287 0.005 0.000 0.928 198 K CB -1.424 31.076 32.500 -0.000 0.000 0.713 198 K HN 0.407 nan 8.250 nan 0.000 0.442 199 P HA -0.109 nan 4.420 nan 0.000 0.216 199 P C 0.886 178.183 177.300 -0.005 0.000 1.150 199 P CA 1.486 64.582 63.100 -0.007 0.000 0.837 199 P CB 0.013 31.704 31.700 -0.016 0.000 0.786 200 T N -0.806 113.733 114.554 -0.025 0.000 2.857 200 T HA -0.006 4.344 4.350 0.001 0.000 0.266 200 T C 1.744 176.441 174.700 -0.005 0.000 1.048 200 T CA 0.812 62.880 62.100 -0.052 0.000 1.139 200 T CB -0.705 68.093 68.868 -0.118 0.000 0.874 200 T HN 0.034 nan 8.240 nan 0.000 0.455 201 L N 0.350 121.599 121.223 0.043 0.000 1.988 201 L HA -0.043 4.298 4.340 0.001 0.000 0.207 201 L C 2.464 179.495 176.870 0.267 0.000 1.071 201 L CA 0.945 55.907 54.840 0.204 0.000 0.744 201 L CB -0.681 41.498 42.059 0.201 0.000 0.893 201 L HN 0.199 nan 8.230 nan 0.000 0.433 202 L N 0.371 121.677 121.223 0.137 0.000 2.034 202 L HA -0.300 4.040 4.340 0.001 0.000 0.217 202 L C 2.519 179.450 176.870 0.102 0.000 1.077 202 L CA 2.092 56.985 54.840 0.088 0.000 0.769 202 L CB -0.446 41.630 42.059 0.028 0.000 0.890 202 L HN 0.246 nan 8.230 nan 0.000 0.435 203 E N -1.363 118.887 120.200 0.083 0.000 2.047 203 E HA -0.279 4.072 4.350 0.001 0.000 0.191 203 E C 1.864 178.515 176.600 0.084 0.000 0.987 203 E CA 1.492 57.930 56.400 0.063 0.000 0.799 203 E CB -0.666 29.053 29.700 0.032 0.000 0.752 203 E HN 0.572 nan 8.360 nan 0.000 0.449 204 W N 0.258 121.455 121.300 -0.170 0.000 2.318 204 W HA -0.280 4.381 4.660 0.002 0.000 0.313 204 W C 1.804 178.112 176.519 -0.350 0.000 1.221 204 W CA 2.064 59.210 57.345 -0.332 0.000 1.266 204 W CB -1.089 28.109 29.460 -0.437 0.000 1.150 204 W HN 0.204 nan 8.180 nan 0.000 0.496 205 Y N 0.042 120.183 120.300 -0.264 0.000 2.145 205 Y HA -0.208 4.342 4.550 0.001 0.000 0.286 205 Y C 2.758 178.560 175.900 -0.163 0.000 1.145 205 Y CA 2.678 60.492 58.100 -0.477 0.000 1.148 205 Y CB -0.862 37.287 38.460 -0.517 0.000 0.981 205 Y HN -0.129 nan 8.280 nan 0.000 0.507 206 R N -0.325 120.232 120.500 0.096 0.000 2.096 206 R HA -0.109 4.232 4.340 0.001 0.000 0.235 206 R C 2.077 178.444 176.300 0.111 0.000 1.127 206 R CA 1.295 57.471 56.100 0.128 0.000 0.968 206 R CB -0.187 30.160 30.300 0.079 0.000 0.861 206 R HN 0.297 nan 8.270 nan 0.000 0.440 207 R N -0.247 120.276 120.500 0.038 0.000 2.276 207 R HA 0.029 4.369 4.340 0.001 0.000 0.203 207 R C 1.824 178.142 176.300 0.030 0.000 1.017 207 R CA 0.440 56.560 56.100 0.032 0.000 1.010 207 R CB 0.042 30.344 30.300 0.004 0.000 0.900 207 R HN 0.111 nan 8.270 nan 0.000 0.469 208 R N 0.187 120.676 120.500 -0.017 0.000 2.240 208 R HA 0.031 4.372 4.340 0.001 0.000 0.203 208 R C 0.908 177.306 176.300 0.163 0.000 1.011 208 R CA 0.626 56.714 56.100 -0.020 0.000 1.007 208 R CB 0.268 30.385 30.300 -0.305 0.000 0.911 208 R HN 0.338 nan 8.270 nan 0.000 0.468 209 G N 1.003 109.932 108.800 0.216 0.000 2.498 209 G HA2 -0.322 3.639 3.960 0.001 0.000 0.251 209 G HA3 -0.322 3.639 3.960 0.001 0.000 0.251 209 G C -0.908 173.988 174.900 -0.008 0.000 1.170 209 G CA -0.291 44.888 45.100 0.133 0.000 0.944 209 G HN 0.238 nan 8.290 nan 0.000 0.567 210 K N 1.260 121.542 120.400 -0.197 0.000 2.144 210 K HA 0.590 4.910 4.320 0.001 0.000 0.270 210 K C -0.236 176.354 176.600 -0.017 0.000 1.005 210 K CA -0.080 56.068 56.287 -0.231 0.000 0.932 210 K CB 1.310 33.644 32.500 -0.278 0.000 1.021 210 K HN 0.527 nan 8.250 nan 0.000 0.462 211 E N 0.846 121.042 120.200 -0.008 0.000 2.275 211 E HA 0.194 4.544 4.350 0.001 0.000 0.270 211 E C -1.284 175.401 176.600 0.141 0.000 0.882 211 E CA -0.597 55.896 56.400 0.154 0.000 0.758 211 E CB 2.402 32.288 29.700 0.310 0.000 1.195 211 E HN 0.400 nan 8.360 nan 0.000 0.419 212 T N 2.667 117.269 114.554 0.080 0.000 2.875 212 T HA 0.390 4.741 4.350 0.001 0.000 0.284 212 T C -0.196 174.376 174.700 -0.214 0.000 0.995 212 T CA -0.824 61.187 62.100 -0.148 0.000 1.060 212 T CB 0.587 69.226 68.868 -0.382 0.000 0.967 212 T HN 0.069 nan 8.240 nan 0.000 0.476 213 R N 1.607 122.004 120.500 -0.171 0.000 2.428 213 R HA 0.596 4.937 4.340 0.001 0.000 0.294 213 R C -1.002 175.086 176.300 -0.354 0.000 1.000 213 R CA -0.966 55.106 56.100 -0.047 0.000 0.960 213 R CB 0.233 30.622 30.300 0.149 0.000 1.076 213 R HN 0.526 nan 8.270 nan 0.000 0.475 214 F N 0.368 120.353 119.950 0.059 0.000 2.532 214 F HA 0.363 4.890 4.527 0.001 0.000 0.321 214 F C 0.537 176.327 175.800 -0.016 0.000 1.089 214 F CA -0.780 57.229 58.000 0.015 0.000 0.926 214 F CB 1.787 40.801 39.000 0.023 0.000 1.168 214 F HN 0.232 nan 8.300 nan 0.000 0.459 215 D N 0.562 121.056 120.400 0.157 0.000 2.385 215 D HA 0.094 4.735 4.640 0.001 0.000 0.254 215 D C 0.693 177.078 176.300 0.141 0.000 1.053 215 D CA -0.250 53.808 54.000 0.098 0.000 0.992 215 D CB 1.370 42.194 40.800 0.040 0.000 1.145 215 D HN 0.624 nan 8.370 nan 0.000 0.523 216 D N -0.070 120.406 120.400 0.127 0.000 2.116 216 D HA -0.200 4.441 4.640 0.001 0.000 0.193 216 D C 1.303 177.672 176.300 0.115 0.000 0.998 216 D CA 1.474 55.569 54.000 0.159 0.000 0.836 216 D CB 0.346 41.228 40.800 0.136 0.000 0.951 216 D HN 0.206 nan 8.370 nan 0.000 0.449 217 E N 0.183 120.433 120.200 0.084 0.000 2.204 217 E HA -0.141 4.209 4.350 0.001 0.000 0.195 217 E C 1.577 178.218 176.600 0.068 0.000 0.990 217 E CA 0.800 57.238 56.400 0.063 0.000 0.821 217 E CB -0.200 29.528 29.700 0.047 0.000 0.750 217 E HN 0.540 nan 8.360 nan 0.000 0.477 218 D N -0.170 120.294 120.400 0.106 0.000 2.162 218 D HA -0.070 4.571 4.640 0.001 0.000 0.203 218 D C 2.050 178.440 176.300 0.150 0.000 0.967 218 D CA 0.463 54.567 54.000 0.174 0.000 0.840 218 D CB 0.095 41.051 40.800 0.260 0.000 0.972 218 D HN 0.037 nan 8.370 nan 0.000 0.482 219 V N 1.064 120.984 119.914 0.009 0.000 2.453 219 V HA -0.154 3.966 4.120 0.001 0.000 0.247 219 V C 2.443 178.385 176.094 -0.253 0.000 1.048 219 V CA 1.266 63.392 62.300 -0.289 0.000 1.049 219 V CB -0.311 31.152 31.823 -0.600 0.000 0.672 219 V HN 0.080 nan 8.190 nan 0.000 0.457 220 R N 0.240 120.676 120.500 -0.107 0.000 2.075 220 R HA -0.081 4.260 4.340 0.001 0.000 0.232 220 R C 2.438 178.713 176.300 -0.042 0.000 1.126 220 R CA 1.421 57.483 56.100 -0.062 0.000 0.963 220 R CB -0.546 29.763 30.300 0.015 0.000 0.858 220 R HN 0.523 nan 8.270 nan 0.000 0.435 221 A N 1.145 123.965 122.820 -0.001 0.000 1.933 221 A HA -0.152 4.168 4.320 0.001 0.000 0.218 221 A C 2.067 179.682 177.584 0.052 0.000 1.175 221 A CA 1.029 53.087 52.037 0.036 0.000 0.628 221 A CB -0.400 18.638 19.000 0.062 0.000 0.814 221 A HN 0.265 nan 8.150 nan 0.000 0.444 222 L N -0.238 120.989 121.223 0.007 0.000 2.017 222 L HA -0.079 4.261 4.340 0.001 0.000 0.208 222 L C 2.203 179.033 176.870 -0.066 0.000 1.073 222 L CA 1.729 56.555 54.840 -0.024 0.000 0.745 222 L CB -0.422 41.580 42.059 -0.095 0.000 0.894 222 L HN 0.376 nan 8.230 nan 0.000 0.432 223 L N -0.447 120.674 121.223 -0.169 0.000 2.191 223 L HA -0.129 4.212 4.340 0.001 0.000 0.212 223 L C 2.292 179.117 176.870 -0.075 0.000 1.103 223 L CA 1.304 56.010 54.840 -0.225 0.000 0.769 223 L CB -0.669 41.170 42.059 -0.367 0.000 0.908 223 L HN 0.560 nan 8.230 nan 0.000 0.438 224 S N -2.853 112.839 115.700 -0.012 0.000 2.556 224 S HA -0.021 4.450 4.470 0.001 0.000 0.216 224 S C 0.849 175.488 174.600 0.065 0.000 0.970 224 S CA -0.452 57.768 58.200 0.034 0.000 0.912 224 S CB -0.388 62.821 63.200 0.016 0.000 0.790 224 S HN 0.344 nan 8.310 nan 0.000 0.504 225 H N 2.563 121.628 119.070 -0.009 0.000 2.815 225 H HA 0.106 4.662 4.556 0.001 0.000 0.350 225 H C 0.264 175.600 175.328 0.012 0.000 1.080 225 H CA 0.630 56.679 56.048 0.001 0.000 1.433 225 H CB 0.723 30.479 29.762 -0.011 0.000 1.432 225 H HN 0.154 nan 8.280 nan 0.000 0.592 226 D N 3.951 124.182 120.400 -0.282 0.000 2.203 226 D HA -0.168 4.472 4.640 0.001 0.000 0.199 226 D C 2.203 178.548 176.300 0.076 0.000 0.997 226 D CA 0.942 54.887 54.000 -0.092 0.000 0.863 226 D CB 0.083 40.779 40.800 -0.173 0.000 0.928 226 D HN 0.336 nan 8.370 nan 0.000 0.458 227 V N 0.569 120.682 119.914 0.331 0.000 2.427 227 V HA -0.161 3.960 4.120 0.001 0.000 0.248 227 V C 2.465 178.610 176.094 0.085 0.000 1.051 227 V CA 0.946 63.358 62.300 0.188 0.000 1.048 227 V CB -0.113 31.801 31.823 0.152 0.000 0.666 227 V HN 0.079 nan 8.190 nan 0.000 0.456 228 V N -0.005 119.971 119.914 0.103 0.000 3.129 228 V HA 0.022 4.143 4.120 0.001 0.000 0.259 228 V C 1.503 177.614 176.094 0.028 0.000 1.116 228 V CA 1.112 63.439 62.300 0.045 0.000 1.127 228 V CB -0.562 31.276 31.823 0.025 0.000 0.742 228 V HN 0.592 nan 8.190 nan 0.000 0.474 229 N N 0.262 118.972 118.700 0.018 0.000 2.214 229 N HA 0.221 4.962 4.740 0.001 0.000 0.214 229 N C 1.638 177.038 175.510 -0.183 0.000 1.132 229 N CA 0.732 53.746 53.050 -0.061 0.000 0.856 229 N CB 0.936 39.449 38.487 0.043 0.000 1.020 229 N HN 0.432 nan 8.380 nan 0.000 0.509 230 A N 1.070 123.834 122.820 -0.093 0.000 2.070 230 A HA -0.056 4.265 4.320 0.001 0.000 0.220 230 A C 1.562 179.070 177.584 -0.127 0.000 1.159 230 A CA 1.014 52.992 52.037 -0.099 0.000 0.656 230 A CB 0.061 19.036 19.000 -0.042 0.000 0.800 230 A HN 0.170 nan 8.150 nan 0.000 0.453 231 R N -0.815 119.613 120.500 -0.121 0.000 2.816 231 R HA 0.425 4.766 4.340 0.001 0.000 0.382 231 R C 0.057 176.283 176.300 -0.123 0.000 1.140 231 R CA 0.404 56.442 56.100 -0.104 0.000 1.050 231 R CB 0.216 30.483 30.300 -0.055 0.000 1.396 231 R HN 0.533 nan 8.270 nan 0.000 0.583 232 G N 0.534 109.194 108.800 -0.233 0.000 2.484 232 G HA2 -0.171 3.790 3.960 0.001 0.000 0.685 232 G HA3 -0.171 3.790 3.960 0.001 0.000 0.685 232 G C -1.460 173.302 174.900 -0.230 0.000 1.294 232 G CA -1.053 43.919 45.100 -0.213 0.000 0.879 232 G HN 0.090 nan 8.290 nan 0.000 0.646 233 Y N -0.406 119.909 120.300 0.024 0.000 2.308 233 Y HA 0.539 5.090 4.550 0.001 0.000 0.329 233 Y C 1.172 177.097 175.900 0.042 0.000 1.111 233 Y CA -0.614 57.501 58.100 0.026 0.000 1.179 233 Y CB 1.752 40.222 38.460 0.017 0.000 1.201 233 Y HN 0.455 nan 8.280 nan 0.000 0.483 234 V N 2.747 122.800 119.914 0.232 0.000 2.644 234 V HA 0.406 4.527 4.120 0.001 0.000 0.295 234 V C -0.098 176.089 176.094 0.154 0.000 1.053 234 V CA -0.484 61.923 62.300 0.178 0.000 0.987 234 V CB 1.641 33.549 31.823 0.141 0.000 1.006 234 V HN 0.811 nan 8.190 nan 0.000 0.472 235 T N 5.028 119.683 114.554 0.168 0.000 2.840 235 T HA 0.392 4.742 4.350 0.001 0.000 0.287 235 T C -0.698 174.106 174.700 0.173 0.000 0.991 235 T CA -0.296 61.886 62.100 0.135 0.000 0.964 235 T CB 1.204 70.141 68.868 0.114 0.000 0.954 235 T HN 0.418 nan 8.240 nan 0.000 0.438 236 L N 4.133 125.437 121.223 0.135 0.000 2.312 236 L HA 0.382 4.722 4.340 0.001 0.000 0.287 236 L C 1.178 178.131 176.870 0.138 0.000 1.091 236 L CA 0.298 55.240 54.840 0.171 0.000 0.846 236 L CB 0.005 42.145 42.059 0.135 0.000 1.219 236 L HN 0.655 nan 8.230 nan 0.000 0.439 237 E N 4.123 124.414 120.200 0.152 0.000 2.107 237 E HA -0.065 4.285 4.350 0.001 0.000 0.191 237 E C -0.123 176.522 176.600 0.076 0.000 0.982 237 E CA 1.061 57.521 56.400 0.100 0.000 0.809 237 E CB 0.181 29.938 29.700 0.096 0.000 0.756 237 E HN 0.707 nan 8.360 nan 0.000 0.459 238 K N -1.583 118.868 120.400 0.086 0.000 2.672 238 K HA 0.681 5.001 4.320 0.001 0.000 0.295 238 K C -1.879 174.715 176.600 -0.009 0.000 1.042 238 K CA -0.958 55.347 56.287 0.030 0.000 0.869 238 K CB 1.472 33.974 32.500 0.002 0.000 1.541 238 K HN -0.061 nan 8.250 nan 0.000 0.396 239 A N 1.060 123.817 122.820 -0.105 0.000 2.497 239 A HA 0.553 4.874 4.320 0.001 0.000 0.280 239 A C -1.616 175.811 177.584 -0.261 0.000 1.065 239 A CA -0.635 51.224 52.037 -0.297 0.000 0.781 239 A CB 1.486 20.291 19.000 -0.327 0.000 1.289 239 A HN 0.346 nan 8.150 nan 0.000 0.415 240 V N 2.833 122.577 119.914 -0.283 0.000 2.540 240 V HA 0.406 4.527 4.120 0.001 0.000 0.302 240 V C 0.143 176.123 176.094 -0.189 0.000 1.035 240 V CA -0.652 61.532 62.300 -0.194 0.000 0.873 240 V CB 1.874 33.605 31.823 -0.153 0.000 0.992 240 V HN 1.000 nan 8.190 nan 0.000 0.428 241 E N 5.515 125.635 120.200 -0.132 0.000 2.265 241 E HA 0.389 4.740 4.350 0.001 0.000 0.272 241 E C -0.815 175.741 176.600 -0.074 0.000 1.067 241 E CA -0.398 55.946 56.400 -0.094 0.000 0.900 241 E CB 0.828 30.491 29.700 -0.062 0.000 1.017 241 E HN 0.530 nan 8.360 nan 0.000 0.431 242 L N 5.144 126.330 121.223 -0.062 0.000 2.417 242 L HA 0.144 4.484 4.340 0.001 0.000 0.268 242 L C -0.964 175.894 176.870 -0.020 0.000 1.158 242 L CA -1.689 53.123 54.840 -0.046 0.000 0.819 242 L CB 0.741 42.784 42.059 -0.026 0.000 1.112 242 L HN 0.606 nan 8.230 nan 0.000 0.458 243 P HA -0.111 nan 4.420 nan 0.000 0.214 243 P C 0.366 177.669 177.300 0.004 0.000 1.162 243 P CA 1.191 64.286 63.100 -0.007 0.000 0.874 243 P CB 0.384 32.080 31.700 -0.007 0.000 0.784 244 D N -0.137 120.273 120.400 0.016 0.000 2.290 244 D HA 0.121 4.762 4.640 0.001 0.000 0.224 244 D C 1.288 177.606 176.300 0.031 0.000 0.967 244 D CA 0.370 54.383 54.000 0.022 0.000 0.893 244 D CB -0.740 40.078 40.800 0.029 0.000 1.037 244 D HN 0.099 nan 8.370 nan 0.000 0.477 245 A N 1.670 124.518 122.820 0.046 0.000 2.409 245 A HA 0.292 4.613 4.320 0.001 0.000 0.246 245 A C -2.229 175.377 177.584 0.036 0.000 1.099 245 A CA -0.499 51.573 52.037 0.058 0.000 0.789 245 A CB -0.378 18.676 19.000 0.091 0.000 1.053 245 A HN -0.056 nan 8.150 nan 0.000 0.503 246 P HA 0.243 nan 4.420 nan 0.000 0.288 246 P C -0.412 176.885 177.300 -0.005 0.000 1.363 246 P CA -0.094 63.010 63.100 0.007 0.000 0.837 246 P CB 0.232 31.928 31.700 -0.007 0.000 0.981 247 N N 1.197 119.898 118.700 0.001 0.000 2.699 247 N HA -0.166 4.574 4.740 0.001 0.000 0.256 247 N C -0.612 174.907 175.510 0.014 0.000 0.993 247 N CA 1.083 54.135 53.050 0.003 0.000 0.759 247 N CB -0.951 37.535 38.487 -0.002 0.000 0.906 247 N HN 0.264 nan 8.380 nan 0.000 0.541 251 Y N 3.205 123.533 120.300 0.047 0.000 2.350 251 Y HA 0.647 5.198 4.550 0.001 0.000 0.338 251 Y C -0.123 175.915 175.900 0.230 0.000 0.961 251 Y CA -0.319 57.862 58.100 0.136 0.000 1.100 251 Y CB 2.043 40.604 38.460 0.168 0.000 1.179 251 Y HN 0.653 nan 8.280 nan 0.000 0.454 252 Q N 5.571 125.557 119.800 0.310 0.000 2.333 252 Q HA 0.609 4.949 4.340 0.001 0.000 0.265 252 Q C -1.676 174.517 176.000 0.321 0.000 0.989 252 Q CA -0.637 55.297 55.803 0.218 0.000 0.842 252 Q CB 0.943 29.743 28.738 0.104 0.000 1.262 252 Q HN 0.671 nan 8.270 nan 0.000 0.451 253 F N 0.518 120.532 119.950 0.107 0.000 2.685 253 F HA 0.862 5.390 4.527 0.001 0.000 0.315 253 F C -1.169 174.671 175.800 0.066 0.000 1.126 253 F CA -0.792 57.258 58.000 0.085 0.000 0.950 253 F CB 1.403 40.454 39.000 0.084 0.000 1.360 253 F HN 0.519 nan 8.300 nan 0.000 0.469 254 S N 0.388 116.223 115.700 0.226 0.000 2.611 254 S HA 0.799 5.269 4.470 0.001 0.000 0.268 254 S C -1.729 172.961 174.600 0.150 0.000 1.156 254 S CA -1.315 56.939 58.200 0.091 0.000 0.817 254 S CB 2.228 65.445 63.200 0.028 0.000 1.122 254 S HN 1.252 nan 8.310 nan 0.000 0.466 255 R N 0.267 120.823 120.500 0.095 0.000 2.514 255 R HA 0.850 5.191 4.340 0.001 0.000 0.296 255 R C -0.769 175.563 176.300 0.054 0.000 1.012 255 R CA -0.836 55.319 56.100 0.092 0.000 0.897 255 R CB 1.545 31.901 30.300 0.093 0.000 1.184 255 R HN 0.769 nan 8.270 nan 0.000 0.440 256 R N 0.000 120.533 120.500 0.055 0.000 2.786 256 R HA 0.000 4.340 4.340 0.001 0.000 0.208 256 R CA 0.000 56.120 56.100 0.034 0.000 0.921 256 R CB 0.000 30.313 30.300 0.022 0.000 0.687 256 R HN 0.000 nan 8.270 nan 0.000 0.535