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 2c8e_1_F DATA FIRST_RESID 45 DATA SEQUENCE TYQEFTNIDQ AKAWGNAQYK KYGLSKSEKE AIVSYTKSAS EINGKLRQNK DATA SEQUENCE GVINGFPSNL IKQVELLDKS FNKMKTPENI MLFRGDDPAY LGTEFQNTLL DATA SEQUENCE NSNGTINKTA FEKAKAKFLN KDRLEYGYIS TSLMNVSXXA GRPIITKFKV DATA SEQUENCE AKGSKAGYID PISAFAGQLN MLLPRHSTYH IDDMRLSSDG KQIIITATMM DATA SEQUENCE GT 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.559 174.700 -0.235 0.000 1.109 45 T CA 0.000 62.062 62.100 -0.064 0.000 1.349 45 T CB 0.000 68.827 68.868 -0.068 0.000 0.612 46 Y N 1.795 122.059 120.300 -0.059 0.000 2.331 46 Y HA 0.513 5.063 4.550 -0.000 0.000 0.334 46 Y C 0.502 176.326 175.900 -0.127 0.000 0.960 46 Y CA -0.894 57.159 58.100 -0.078 0.000 1.130 46 Y CB 1.753 40.175 38.460 -0.063 0.000 1.164 46 Y HN 0.616 nan 8.280 nan 0.000 0.458 47 Q N 3.118 122.853 119.800 -0.108 0.000 2.289 47 Q HA 0.132 4.472 4.340 -0.000 0.000 0.273 47 Q C -0.918 174.916 176.000 -0.276 0.000 1.029 47 Q CA 0.109 55.743 55.803 -0.282 0.000 0.896 47 Q CB 0.556 28.972 28.738 -0.536 0.000 1.182 47 Q HN 0.631 nan 8.270 nan 0.000 0.385 48 E N 4.214 124.291 120.200 -0.205 0.000 2.092 48 E HA 0.191 4.541 4.350 -0.000 0.000 0.271 48 E C -1.072 175.434 176.600 -0.157 0.000 0.919 48 E CA -0.425 55.940 56.400 -0.058 0.000 0.760 48 E CB 0.837 30.593 29.700 0.094 0.000 1.106 48 E HN 0.505 nan 8.360 nan 0.000 0.408 49 F N 1.436 121.367 119.950 -0.032 0.000 2.529 49 F HA 0.001 4.528 4.527 -0.000 0.000 0.365 49 F C 1.883 177.649 175.800 -0.057 0.000 1.102 49 F CA 0.371 58.330 58.000 -0.068 0.000 1.271 49 F CB 0.929 39.873 39.000 -0.093 0.000 1.120 49 F HN 0.435 nan 8.300 nan 0.000 0.579 50 T N -1.573 113.066 114.554 0.142 0.000 3.044 50 T HA 0.114 4.464 4.350 -0.000 0.000 0.260 50 T C 0.153 174.884 174.700 0.052 0.000 1.019 50 T CA -0.410 61.725 62.100 0.057 0.000 0.921 50 T CB -0.243 68.642 68.868 0.027 0.000 1.053 50 T HN 0.572 nan 8.240 nan 0.000 0.533 51 N N 0.401 119.152 118.700 0.086 0.000 2.352 51 N HA 0.347 5.087 4.740 -0.000 0.000 0.291 51 N C 0.436 175.950 175.510 0.007 0.000 1.040 51 N CA -0.457 52.618 53.050 0.041 0.000 0.864 51 N CB 1.872 40.388 38.487 0.048 0.000 1.440 51 N HN -0.014 nan 8.380 nan 0.000 0.483 52 I N 2.007 122.570 120.570 -0.012 0.000 2.163 52 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 52 I C 1.297 177.382 176.117 -0.052 0.000 1.085 52 I CA 1.176 62.457 61.300 -0.031 0.000 1.347 52 I CB -0.057 37.933 38.000 -0.018 0.000 1.044 52 I HN 0.573 nan 8.210 nan 0.000 0.408 53 D N 0.100 120.480 120.400 -0.034 0.000 2.178 53 D HA -0.201 4.439 4.640 -0.000 0.000 0.202 53 D C 2.071 178.335 176.300 -0.060 0.000 0.974 53 D CA 0.891 54.870 54.000 -0.036 0.000 0.841 53 D CB -0.196 40.595 40.800 -0.016 0.000 0.953 53 D HN 0.411 nan 8.370 nan 0.000 0.478 54 Q N 0.138 119.902 119.800 -0.061 0.000 2.079 54 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 54 Q C 1.997 177.803 176.000 -0.323 0.000 0.974 54 Q CA 1.268 57.028 55.803 -0.072 0.000 0.840 54 Q CB 0.046 28.818 28.738 0.058 0.000 0.898 54 Q HN 0.194 nan 8.270 nan 0.000 0.430 55 A N 1.177 123.685 122.820 -0.520 0.000 1.898 55 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 55 A C 2.013 179.338 177.584 -0.432 0.000 1.181 55 A CA 1.609 53.095 52.037 -0.918 0.000 0.620 55 A CB -0.485 18.170 19.000 -0.576 0.000 0.819 55 A HN 0.331 nan 8.150 nan 0.000 0.442 56 K N -0.336 119.937 120.400 -0.212 0.000 2.057 56 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 56 K C 2.139 178.640 176.600 -0.166 0.000 1.049 56 K CA 1.178 57.400 56.287 -0.109 0.000 0.931 56 K CB -0.300 32.192 32.500 -0.013 0.000 0.714 56 K HN 0.376 nan 8.250 nan 0.000 0.440 57 A N 0.319 123.065 122.820 -0.124 0.000 1.898 57 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 57 A C 1.900 179.430 177.584 -0.091 0.000 1.181 57 A CA 1.339 53.326 52.037 -0.083 0.000 0.620 57 A CB -0.981 17.999 19.000 -0.033 0.000 0.819 57 A HN 0.708 nan 8.150 nan 0.000 0.442 58 W N 0.672 121.791 121.300 -0.301 0.000 2.355 58 W HA -0.052 4.608 4.660 -0.000 0.000 0.309 58 W C 2.222 178.531 176.519 -0.351 0.000 1.206 58 W CA 2.065 59.263 57.345 -0.245 0.000 1.284 58 W CB -0.449 28.877 29.460 -0.224 0.000 1.145 58 W HN 0.262 nan 8.180 nan 0.000 0.502 59 G N 0.084 108.631 108.800 -0.422 0.000 2.421 59 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.216 59 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.216 59 G C 1.238 175.638 174.900 -0.834 0.000 1.171 59 G CA 1.338 45.705 45.100 -1.221 0.000 0.775 59 G HN 0.436 nan 8.290 nan 0.000 0.543 60 N N 0.762 119.175 118.700 -0.478 0.000 2.149 60 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 60 N C 2.473 177.886 175.510 -0.161 0.000 1.019 60 N CA 0.842 53.812 53.050 -0.133 0.000 0.857 60 N CB -0.134 38.316 38.487 -0.062 0.000 0.997 60 N HN 0.368 nan 8.380 nan 0.000 0.426 61 A N 0.774 123.436 122.820 -0.264 0.000 1.930 61 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 61 A C 2.074 179.444 177.584 -0.358 0.000 1.175 61 A CA 1.033 52.910 52.037 -0.267 0.000 0.627 61 A CB -0.139 18.706 19.000 -0.257 0.000 0.815 61 A HN 0.156 nan 8.150 nan 0.000 0.443 62 Q N -1.341 118.155 119.800 -0.507 0.000 2.079 62 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 62 Q C 1.930 177.480 176.000 -0.749 0.000 0.974 62 Q CA 1.774 57.273 55.803 -0.507 0.000 0.840 62 Q CB -0.910 27.524 28.738 -0.507 0.000 0.898 62 Q HN 0.850 nan 8.270 nan 0.000 0.430 63 Y N 2.090 121.869 120.300 -0.868 0.000 2.224 63 Y HA -0.182 4.368 4.550 -0.000 0.000 0.289 63 Y C 1.673 177.160 175.900 -0.688 0.000 1.146 63 Y CA 1.382 58.798 58.100 -1.141 0.000 1.182 63 Y CB 0.095 38.317 38.460 -0.396 0.000 0.983 63 Y HN -0.098 nan 8.280 nan 0.000 0.524 64 K N 0.866 120.958 120.400 -0.512 0.000 2.280 64 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 64 K C 1.502 177.881 176.600 -0.369 0.000 1.047 64 K CA 1.332 57.373 56.287 -0.409 0.000 0.942 64 K CB -0.187 32.198 32.500 -0.192 0.000 0.739 64 K HN 0.498 nan 8.250 nan 0.000 0.457 65 K N -0.679 119.512 120.400 -0.349 0.000 2.393 65 K HA 0.046 4.366 4.320 -0.000 0.000 0.193 65 K C 1.537 178.106 176.600 -0.052 0.000 1.026 65 K CA 0.038 56.223 56.287 -0.171 0.000 1.064 65 K CB 0.108 32.545 32.500 -0.104 0.000 0.833 65 K HN -0.005 nan 8.250 nan 0.000 0.521 66 Y N 1.326 121.490 120.300 -0.226 0.000 2.097 66 Y HA -0.092 4.458 4.550 -0.000 0.000 0.282 66 Y C 1.856 177.663 175.900 -0.156 0.000 1.152 66 Y CA 1.092 59.085 58.100 -0.177 0.000 1.136 66 Y CB -1.090 37.254 38.460 -0.193 0.000 0.975 66 Y HN 0.300 nan 8.280 nan 0.000 0.498 67 G N 0.582 109.360 108.800 -0.037 0.000 2.314 67 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.292 67 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.292 67 G C -0.103 174.784 174.900 -0.021 0.000 1.059 67 G CA 0.172 45.243 45.100 -0.049 0.000 0.982 67 G HN 0.281 nan 8.290 nan 0.000 0.505 68 L N 0.769 121.988 121.223 -0.007 0.000 2.461 68 L HA 0.384 4.724 4.340 -0.000 0.000 0.272 68 L C 1.602 178.471 176.870 -0.001 0.000 1.197 68 L CA 0.200 55.039 54.840 -0.001 0.000 0.836 68 L CB 0.734 42.811 42.059 0.029 0.000 1.105 68 L HN 0.565 nan 8.230 nan 0.000 0.477 69 S N 1.673 117.370 115.700 -0.005 0.000 2.624 69 S HA 0.111 4.581 4.470 -0.000 0.000 0.263 69 S C 0.887 175.492 174.600 0.008 0.000 1.287 69 S CA -0.572 57.628 58.200 0.000 0.000 0.990 69 S CB 1.249 64.448 63.200 -0.002 0.000 0.950 69 S HN 0.714 nan 8.310 nan 0.000 0.561 70 K N 0.609 121.015 120.400 0.010 0.000 2.057 70 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 70 K C 2.084 178.693 176.600 0.015 0.000 1.049 70 K CA 1.715 58.011 56.287 0.015 0.000 0.931 70 K CB -0.568 31.940 32.500 0.013 0.000 0.714 70 K HN 0.713 nan 8.250 nan 0.000 0.440 71 S N 0.957 116.664 115.700 0.011 0.000 2.383 71 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 71 S C 1.628 176.233 174.600 0.007 0.000 1.026 71 S CA 1.204 59.411 58.200 0.013 0.000 0.981 71 S CB -0.205 63.003 63.200 0.013 0.000 0.818 71 S HN 0.399 nan 8.310 nan 0.000 0.472 72 E N 1.453 121.652 120.200 -0.002 0.000 2.072 72 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 72 E C 2.117 178.706 176.600 -0.019 0.000 0.985 72 E CA 0.896 57.283 56.400 -0.022 0.000 0.801 72 E CB -0.086 29.590 29.700 -0.039 0.000 0.750 72 E HN 0.456 nan 8.360 nan 0.000 0.452 73 K N 0.808 121.211 120.400 0.006 0.000 2.057 73 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 73 K C 2.068 178.681 176.600 0.020 0.000 1.049 73 K CA 1.272 57.573 56.287 0.023 0.000 0.931 73 K CB -0.059 32.469 32.500 0.046 0.000 0.714 73 K HN 0.138 nan 8.250 nan 0.000 0.440 74 E N 0.404 120.617 120.200 0.022 0.000 2.153 74 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 74 E C 1.982 178.603 176.600 0.035 0.000 0.988 74 E CA 0.918 57.337 56.400 0.031 0.000 0.811 74 E CB -0.056 29.662 29.700 0.029 0.000 0.746 74 E HN 0.320 nan 8.360 nan 0.000 0.466 75 A N 0.998 123.831 122.820 0.022 0.000 1.930 75 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 75 A C 2.135 179.734 177.584 0.025 0.000 1.175 75 A CA 0.970 53.021 52.037 0.024 0.000 0.627 75 A CB -0.448 18.556 19.000 0.007 0.000 0.815 75 A HN 0.128 nan 8.150 nan 0.000 0.443 76 I N -0.568 119.999 120.570 -0.004 0.000 2.252 76 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 76 I C 2.328 178.496 176.117 0.085 0.000 1.102 76 I CA 0.864 62.164 61.300 0.001 0.000 1.385 76 I CB -0.255 37.712 38.000 -0.054 0.000 1.064 76 I HN 0.140 nan 8.210 nan 0.000 0.414 77 V N -0.184 119.775 119.914 0.074 0.000 2.287 77 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 77 V C 2.591 178.769 176.094 0.139 0.000 1.053 77 V CA 2.276 64.647 62.300 0.118 0.000 1.027 77 V CB -0.660 31.223 31.823 0.099 0.000 0.646 77 V HN 0.412 nan 8.190 nan 0.000 0.447 78 S N -1.541 114.219 115.700 0.099 0.000 2.370 78 S HA -0.273 4.197 4.470 -0.000 0.000 0.226 78 S C 1.924 176.561 174.600 0.062 0.000 1.033 78 S CA 2.100 60.342 58.200 0.070 0.000 1.011 78 S CB -0.444 62.794 63.200 0.063 0.000 0.852 78 S HN 0.704 nan 8.310 nan 0.000 0.457 79 Y N 2.354 122.644 120.300 -0.016 0.000 2.165 79 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 79 Y C 2.702 178.601 175.900 -0.002 0.000 1.155 79 Y CA 2.282 60.362 58.100 -0.033 0.000 1.164 79 Y CB -0.966 37.427 38.460 -0.111 0.000 0.978 79 Y HN 0.458 nan 8.280 nan 0.000 0.513 80 T N -2.293 112.295 114.554 0.058 0.000 2.962 80 T HA -0.130 4.220 4.350 -0.000 0.000 0.270 80 T C 1.635 176.288 174.700 -0.079 0.000 1.088 80 T CA 1.520 63.632 62.100 0.019 0.000 1.127 80 T CB -0.275 68.703 68.868 0.184 0.000 0.883 80 T HN 0.358 nan 8.240 nan 0.000 0.493 81 K N 1.084 121.424 120.400 -0.100 0.000 2.262 81 K HA 0.149 4.469 4.320 -0.000 0.000 0.200 81 K C 0.737 177.216 176.600 -0.202 0.000 1.049 81 K CA 0.829 56.986 56.287 -0.216 0.000 0.979 81 K CB 0.405 32.784 32.500 -0.202 0.000 0.773 81 K HN 0.347 nan 8.250 nan 0.000 0.474 82 S N -0.271 115.309 115.700 -0.199 0.000 2.941 82 S HA 0.285 4.755 4.470 -0.000 0.000 0.248 82 S C 0.649 175.109 174.600 -0.234 0.000 0.962 82 S CA -0.302 57.793 58.200 -0.174 0.000 1.092 82 S CB 1.166 64.302 63.200 -0.108 0.000 1.113 82 S HN 0.224 nan 8.310 nan 0.000 0.512 83 A N 1.889 124.463 122.820 -0.410 0.000 1.908 83 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 83 A C 2.236 179.707 177.584 -0.188 0.000 1.181 83 A CA 2.075 53.751 52.037 -0.602 0.000 0.627 83 A CB -0.867 17.642 19.000 -0.818 0.000 0.818 83 A HN 0.481 nan 8.150 nan 0.000 0.445 84 S N -0.743 114.885 115.700 -0.120 0.000 2.382 84 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 84 S C 1.923 176.518 174.600 -0.008 0.000 1.027 84 S CA 1.590 59.773 58.200 -0.030 0.000 0.991 84 S CB -0.259 62.924 63.200 -0.029 0.000 0.823 84 S HN 0.702 nan 8.310 nan 0.000 0.469 85 E N 0.410 120.588 120.200 -0.037 0.000 2.047 85 E HA -0.062 4.287 4.350 -0.000 0.000 0.191 85 E C 2.029 178.622 176.600 -0.012 0.000 0.987 85 E CA 1.076 57.456 56.400 -0.032 0.000 0.799 85 E CB -0.196 29.471 29.700 -0.055 0.000 0.752 85 E HN 0.461 nan 8.360 nan 0.000 0.449 86 I N 1.765 122.348 120.570 0.021 0.000 2.179 86 I HA -0.284 3.885 4.170 -0.000 0.000 0.242 86 I C 1.994 178.223 176.117 0.186 0.000 1.088 86 I CA 0.877 62.242 61.300 0.108 0.000 1.357 86 I CB -0.291 37.840 38.000 0.219 0.000 1.051 86 I HN 0.085 nan 8.210 nan 0.000 0.409 87 N N 1.066 119.898 118.700 0.220 0.000 2.188 87 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 87 N C 1.895 177.506 175.510 0.169 0.000 1.018 87 N CA 1.508 54.704 53.050 0.245 0.000 0.858 87 N CB -0.704 37.942 38.487 0.264 0.000 0.989 87 N HN 0.439 nan 8.380 nan 0.000 0.426 88 G N 1.386 110.251 108.800 0.108 0.000 2.418 88 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 88 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 88 G C 1.626 176.564 174.900 0.063 0.000 1.158 88 G CA 0.628 45.775 45.100 0.078 0.000 0.771 88 G HN 0.314 nan 8.290 nan 0.000 0.545 89 K N -0.205 120.209 120.400 0.024 0.000 2.103 89 K HA 0.149 4.468 4.320 -0.000 0.000 0.204 89 K C 2.505 179.209 176.600 0.173 0.000 1.052 89 K CA 0.453 56.723 56.287 -0.029 0.000 0.945 89 K CB -0.240 32.055 32.500 -0.340 0.000 0.722 89 K HN 0.254 nan 8.250 nan 0.000 0.443 90 L N 0.619 121.993 121.223 0.252 0.000 2.083 90 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 90 L C 2.498 179.459 176.870 0.152 0.000 1.083 90 L CA 1.342 56.359 54.840 0.296 0.000 0.752 90 L CB -0.299 41.919 42.059 0.266 0.000 0.899 90 L HN 0.140 nan 8.230 nan 0.000 0.433 91 R N -0.624 119.972 120.500 0.161 0.000 2.075 91 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 91 R C 2.306 178.622 176.300 0.027 0.000 1.126 91 R CA 1.249 57.436 56.100 0.145 0.000 0.963 91 R CB -0.322 30.091 30.300 0.187 0.000 0.858 91 R HN 0.379 nan 8.270 nan 0.000 0.435 92 Q N 0.841 120.671 119.800 0.051 0.000 2.135 92 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 92 Q C 0.388 176.388 176.000 -0.000 0.000 0.981 92 Q CA 1.726 57.547 55.803 0.031 0.000 0.856 92 Q CB 0.091 28.855 28.738 0.043 0.000 0.902 92 Q HN 0.371 nan 8.270 nan 0.000 0.425 93 N N -0.290 118.415 118.700 0.008 0.000 2.238 93 N HA 0.093 4.833 4.740 -0.000 0.000 0.222 93 N C -1.051 174.340 175.510 -0.199 0.000 1.133 93 N CA -0.121 52.914 53.050 -0.025 0.000 0.854 93 N CB 0.688 39.248 38.487 0.123 0.000 1.041 93 N HN 0.052 nan 8.380 nan 0.000 0.510 94 K N -0.071 120.061 120.400 -0.447 0.000 3.077 94 K HA -0.243 4.077 4.320 -0.000 0.000 0.264 94 K C 0.760 176.935 176.600 -0.708 0.000 1.008 94 K CA 0.631 56.286 56.287 -1.054 0.000 0.740 94 K CB -2.058 30.084 32.500 -0.597 0.000 1.273 94 K HN 0.558 nan 8.250 nan 0.000 0.477 95 G N -1.265 107.320 108.800 -0.358 0.000 2.179 95 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 95 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 95 G C 0.156 174.960 174.900 -0.159 0.000 0.977 95 G CA 0.099 45.157 45.100 -0.071 0.000 0.641 95 G HN 0.256 nan 8.290 nan 0.000 0.533 96 V N 2.333 122.118 119.914 -0.216 0.000 2.368 96 V HA 0.449 4.569 4.120 -0.000 0.000 0.266 96 V C 1.606 177.390 176.094 -0.516 0.000 1.045 96 V CA 0.222 62.364 62.300 -0.263 0.000 0.899 96 V CB 1.039 32.756 31.823 -0.176 0.000 1.006 96 V HN 0.547 nan 8.190 nan 0.000 0.470 97 I N 1.003 121.188 120.570 -0.641 0.000 3.883 97 I HA 0.210 4.380 4.170 -0.000 0.000 0.326 97 I C 1.518 177.260 176.117 -0.625 0.000 1.283 97 I CA 0.282 60.865 61.300 -1.195 0.000 1.161 97 I CB -0.092 37.431 38.000 -0.794 0.000 1.012 97 I HN 0.428 nan 8.210 nan 0.000 0.421 98 N N 2.685 121.190 118.700 -0.324 0.000 2.223 98 N HA -0.095 4.644 4.740 -0.000 0.000 0.185 98 N C 1.827 177.301 175.510 -0.060 0.000 1.016 98 N CA 1.735 54.699 53.050 -0.144 0.000 0.863 98 N CB -0.348 38.079 38.487 -0.099 0.000 0.983 98 N HN 0.622 nan 8.380 nan 0.000 0.429 99 G N -1.058 107.721 108.800 -0.035 0.000 3.042 99 G HA2 0.050 4.010 3.960 -0.000 0.000 0.212 99 G HA3 0.050 4.010 3.960 -0.000 0.000 0.212 99 G C 0.149 175.204 174.900 0.257 0.000 1.166 99 G CA -0.334 44.822 45.100 0.092 0.000 0.767 99 G HN 0.001 nan 8.290 nan 0.000 0.546 100 F N 1.204 121.161 119.950 0.011 0.000 2.490 100 F HA 0.343 4.870 4.527 -0.000 0.000 0.336 100 F C -1.552 174.259 175.800 0.019 0.000 1.178 100 F CA -3.307 54.704 58.000 0.019 0.000 1.301 100 F CB 0.052 39.070 39.000 0.030 0.000 1.175 100 F HN -0.112 nan 8.300 nan 0.000 0.593 101 P HA 0.048 nan 4.420 nan 0.000 0.268 101 P C 0.428 177.802 177.300 0.123 0.000 1.208 101 P CA 0.183 63.348 63.100 0.108 0.000 0.777 101 P CB 0.347 32.078 31.700 0.052 0.000 0.875 102 S N 0.551 116.301 115.700 0.084 0.000 2.399 102 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 102 S C 1.664 176.310 174.600 0.077 0.000 1.022 102 S CA 1.002 59.247 58.200 0.075 0.000 0.983 102 S CB -0.776 62.454 63.200 0.051 0.000 0.803 102 S HN 0.608 nan 8.310 nan 0.000 0.480 103 N N 1.211 119.952 118.700 0.068 0.000 2.142 103 N HA -0.056 4.683 4.740 -0.000 0.000 0.186 103 N C 1.783 177.344 175.510 0.086 0.000 1.023 103 N CA 0.949 54.037 53.050 0.063 0.000 0.852 103 N CB -0.198 38.316 38.487 0.044 0.000 0.998 103 N HN 0.304 nan 8.380 nan 0.000 0.424 104 L N 1.558 122.845 121.223 0.107 0.000 2.156 104 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 104 L C 2.099 179.111 176.870 0.236 0.000 1.095 104 L CA 0.971 55.903 54.840 0.153 0.000 0.770 104 L CB -0.431 41.695 42.059 0.112 0.000 0.914 104 L HN 0.155 nan 8.230 nan 0.000 0.439 105 I N -0.621 120.083 120.570 0.223 0.000 2.179 105 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 105 I C 2.447 178.637 176.117 0.122 0.000 1.088 105 I CA 1.308 62.710 61.300 0.171 0.000 1.357 105 I CB -0.290 37.774 38.000 0.108 0.000 1.051 105 I HN 0.201 nan 8.210 nan 0.000 0.409 106 K N 0.795 121.255 120.400 0.100 0.000 2.057 106 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 106 K C 2.169 178.820 176.600 0.086 0.000 1.049 106 K CA 1.428 57.761 56.287 0.077 0.000 0.931 106 K CB -0.195 32.341 32.500 0.060 0.000 0.714 106 K HN 0.243 nan 8.250 nan 0.000 0.440 107 Q N -0.309 119.553 119.800 0.103 0.000 2.050 107 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 107 Q C 1.840 177.919 176.000 0.132 0.000 0.980 107 Q CA 1.740 57.605 55.803 0.104 0.000 0.840 107 Q CB 0.077 28.882 28.738 0.112 0.000 0.898 107 Q HN 0.167 nan 8.270 nan 0.000 0.424 108 V N 1.037 121.067 119.914 0.193 0.000 2.427 108 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 108 V C 1.862 178.078 176.094 0.203 0.000 1.051 108 V CA 2.052 64.510 62.300 0.263 0.000 1.048 108 V CB -0.462 31.546 31.823 0.309 0.000 0.666 108 V HN 0.390 nan 8.190 nan 0.000 0.456 109 E N -0.106 120.174 120.200 0.135 0.000 2.150 109 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 109 E C 2.199 178.851 176.600 0.087 0.000 0.985 109 E CA 1.027 57.486 56.400 0.098 0.000 0.814 109 E CB -0.128 29.610 29.700 0.064 0.000 0.752 109 E HN 0.501 nan 8.360 nan 0.000 0.466 110 L N 0.397 121.664 121.223 0.072 0.000 2.109 110 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 110 L C 2.308 179.188 176.870 0.016 0.000 1.086 110 L CA 0.660 55.522 54.840 0.037 0.000 0.760 110 L CB -0.209 41.865 42.059 0.026 0.000 0.910 110 L HN 0.162 nan 8.230 nan 0.000 0.437 111 L N -0.474 120.767 121.223 0.030 0.000 2.017 111 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 111 L C 2.242 179.192 176.870 0.132 0.000 1.073 111 L CA 1.178 56.000 54.840 -0.030 0.000 0.745 111 L CB -0.636 41.353 42.059 -0.116 0.000 0.894 111 L HN 0.269 nan 8.230 nan 0.000 0.432 112 D N 0.015 120.576 120.400 0.267 0.000 2.123 112 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 112 D C 2.112 178.557 176.300 0.242 0.000 0.992 112 D CA 1.239 55.439 54.000 0.333 0.000 0.833 112 D CB -0.090 40.837 40.800 0.213 0.000 0.954 112 D HN 0.215 nan 8.370 nan 0.000 0.455 113 K N 0.473 120.945 120.400 0.120 0.000 2.148 113 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 113 K C 2.044 178.652 176.600 0.013 0.000 1.050 113 K CA 0.834 57.159 56.287 0.063 0.000 0.942 113 K CB 0.099 32.620 32.500 0.034 0.000 0.724 113 K HN -0.109 nan 8.250 nan 0.000 0.446 114 S N 0.466 116.125 115.700 -0.069 0.000 2.400 114 S HA -0.109 4.361 4.470 -0.000 0.000 0.232 114 S C 1.361 175.792 174.600 -0.280 0.000 1.025 114 S CA 1.123 59.190 58.200 -0.222 0.000 0.993 114 S CB -0.285 62.690 63.200 -0.375 0.000 0.808 114 S HN 0.277 nan 8.310 nan 0.000 0.478 115 F N 2.385 122.292 119.950 -0.071 0.000 2.502 115 F HA 0.043 4.570 4.527 -0.000 0.000 0.298 115 F C 1.975 177.737 175.800 -0.065 0.000 1.111 115 F CA 0.218 58.172 58.000 -0.076 0.000 1.445 115 F CB -0.552 38.434 39.000 -0.023 0.000 1.081 115 F HN 0.152 nan 8.300 nan 0.000 0.558 116 N N 0.562 119.319 118.700 0.095 0.000 2.272 116 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 116 N C 1.420 176.933 175.510 0.004 0.000 1.014 116 N CA 1.165 54.244 53.050 0.047 0.000 0.870 116 N CB -0.237 38.269 38.487 0.031 0.000 0.975 116 N HN 0.355 nan 8.380 nan 0.000 0.433 117 K N -0.510 119.855 120.400 -0.059 0.000 2.353 117 K HA 0.275 4.595 4.320 -0.000 0.000 0.195 117 K C 0.159 176.638 176.600 -0.202 0.000 1.031 117 K CA 0.189 56.421 56.287 -0.093 0.000 1.079 117 K CB 0.537 32.974 32.500 -0.104 0.000 0.857 117 K HN 0.071 nan 8.250 nan 0.000 0.535 118 M N 2.266 121.700 119.600 -0.277 0.000 2.006 118 M HA 0.276 4.756 4.480 -0.000 0.000 0.314 118 M C -1.018 175.270 176.300 -0.020 0.000 0.926 118 M CA -0.408 54.629 55.300 -0.438 0.000 0.906 118 M CB 1.206 33.370 32.600 -0.727 0.000 1.422 118 M HN -0.244 nan 8.290 nan 0.000 0.397 119 K N 1.251 121.694 120.400 0.072 0.000 2.375 119 K HA 0.481 4.801 4.320 -0.000 0.000 0.249 119 K C -0.453 176.251 176.600 0.174 0.000 0.942 119 K CA -0.680 55.685 56.287 0.130 0.000 0.806 119 K CB 2.575 35.135 32.500 0.100 0.000 1.227 119 K HN 0.408 nan 8.250 nan 0.000 0.430 120 T N 2.476 117.156 114.554 0.211 0.000 2.832 120 T HA 0.205 4.555 4.350 -0.000 0.000 0.296 120 T C -1.594 173.237 174.700 0.218 0.000 0.968 120 T CA -1.563 60.707 62.100 0.283 0.000 1.107 120 T CB 0.503 69.597 68.868 0.377 0.000 0.916 120 T HN 0.270 nan 8.240 nan 0.000 0.517 121 P HA 0.138 nan 4.420 nan 0.000 0.249 121 P C -0.227 177.178 177.300 0.176 0.000 1.229 121 P CA 0.330 63.525 63.100 0.158 0.000 0.788 121 P CB 0.102 31.867 31.700 0.110 0.000 1.072 122 E N -1.618 118.721 120.200 0.232 0.000 2.430 122 E HA 0.363 4.713 4.350 -0.000 0.000 0.279 122 E C -0.990 175.662 176.600 0.088 0.000 1.003 122 E CA -1.138 55.343 56.400 0.135 0.000 0.801 122 E CB 0.020 29.805 29.700 0.142 0.000 1.313 122 E HN -0.335 nan 8.360 nan 0.000 0.459 123 N N 1.106 119.770 118.700 -0.060 0.000 2.411 123 N HA 0.219 4.959 4.740 -0.000 0.000 0.261 123 N C -0.436 175.055 175.510 -0.032 0.000 1.248 123 N CA 0.347 53.294 53.050 -0.172 0.000 0.885 123 N CB -0.026 38.026 38.487 -0.725 0.000 1.062 123 N HN 0.512 nan 8.380 nan 0.000 0.471 124 I N -1.807 118.867 120.570 0.172 0.000 2.865 124 I HA 0.564 4.734 4.170 -0.000 0.000 0.302 124 I C -0.705 175.516 176.117 0.173 0.000 1.140 124 I CA -1.282 60.075 61.300 0.095 0.000 1.021 124 I CB 1.990 40.003 38.000 0.023 0.000 1.233 124 I HN 0.130 nan 8.210 nan 0.000 0.427 125 M N 5.540 125.177 119.600 0.062 0.000 2.157 125 M HA 0.614 5.094 4.480 -0.000 0.000 0.354 125 M C -1.504 174.788 176.300 -0.013 0.000 1.170 125 M CA -0.159 55.117 55.300 -0.040 0.000 1.060 125 M CB 1.046 33.589 32.600 -0.095 0.000 1.615 125 M HN 0.611 nan 8.290 nan 0.000 0.460 126 L N 4.325 125.496 121.223 -0.088 0.000 2.319 126 L HA 0.696 5.036 4.340 -0.000 0.000 0.267 126 L C -1.291 175.470 176.870 -0.181 0.000 1.011 126 L CA -0.762 54.120 54.840 0.071 0.000 0.818 126 L CB 1.814 43.980 42.059 0.178 0.000 1.316 126 L HN 0.556 nan 8.230 nan 0.000 0.432 127 F N 0.399 120.417 119.950 0.112 0.000 2.551 127 F HA 0.655 5.182 4.527 -0.000 0.000 0.316 127 F C -0.042 175.789 175.800 0.052 0.000 1.089 127 F CA -0.613 57.406 58.000 0.032 0.000 0.915 127 F CB 2.007 41.013 39.000 0.009 0.000 1.186 127 F HN 0.238 nan 8.300 nan 0.000 0.456 128 R N 0.552 121.128 120.500 0.128 0.000 2.651 128 R HA 0.678 5.018 4.340 -0.000 0.000 0.278 128 R C -0.765 175.521 176.300 -0.024 0.000 1.010 128 R CA -0.936 55.206 56.100 0.069 0.000 0.896 128 R CB 2.350 32.704 30.300 0.090 0.000 1.211 128 R HN 0.894 nan 8.270 nan 0.000 0.456 129 G N 1.547 110.337 108.800 -0.017 0.000 2.400 129 G HA2 0.469 4.428 3.960 -0.000 0.000 0.333 129 G HA3 0.469 4.428 3.960 -0.000 0.000 0.333 129 G C -1.043 173.807 174.900 -0.084 0.000 1.143 129 G CA -0.215 44.853 45.100 -0.052 0.000 0.914 129 G HN 0.502 nan 8.290 nan 0.000 0.480 130 D N 0.152 120.484 120.400 -0.114 0.000 2.596 130 D HA 0.266 4.906 4.640 -0.000 0.000 0.234 130 D C -0.981 175.308 176.300 -0.017 0.000 1.181 130 D CA -0.423 53.519 54.000 -0.097 0.000 0.856 130 D CB 2.902 43.534 40.800 -0.280 0.000 1.498 130 D HN 0.241 nan 8.370 nan 0.000 0.446 131 D N 0.303 120.728 120.400 0.042 0.000 2.388 131 D HA 0.210 4.850 4.640 -0.000 0.000 0.254 131 D C -1.460 174.908 176.300 0.115 0.000 1.111 131 D CA -1.494 52.546 54.000 0.067 0.000 0.993 131 D CB 1.091 41.931 40.800 0.068 0.000 1.118 131 D HN -0.060 nan 8.370 nan 0.000 0.502 132 P HA -0.124 nan 4.420 nan 0.000 0.217 132 P C 0.854 178.269 177.300 0.193 0.000 1.148 132 P CA 1.386 64.575 63.100 0.149 0.000 0.828 132 P CB 0.153 31.942 31.700 0.148 0.000 0.783 133 A N -1.408 121.518 122.820 0.177 0.000 2.121 133 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 133 A C 2.100 179.795 177.584 0.186 0.000 1.154 133 A CA 0.999 53.143 52.037 0.178 0.000 0.679 133 A CB -1.804 17.279 19.000 0.139 0.000 0.795 133 A HN 0.202 nan 8.150 nan 0.000 0.458 134 Y N 0.581 120.925 120.300 0.072 0.000 2.241 134 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 134 Y C 1.584 177.498 175.900 0.023 0.000 1.166 134 Y CA 1.893 60.016 58.100 0.038 0.000 1.203 134 Y CB -0.223 38.232 38.460 -0.008 0.000 0.977 134 Y HN 0.250 nan 8.280 nan 0.000 0.529 135 L N -0.185 120.986 121.223 -0.085 0.000 2.492 135 L HA 0.273 4.613 4.340 -0.000 0.000 0.223 135 L C 0.916 177.986 176.870 0.334 0.000 1.132 135 L CA 0.423 55.193 54.840 -0.117 0.000 0.850 135 L CB -0.544 41.307 42.059 -0.348 0.000 0.966 135 L HN 0.411 nan 8.230 nan 0.000 0.454 136 G N -1.120 107.872 108.800 0.320 0.000 2.317 136 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.445 136 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.445 136 G C 0.426 175.477 174.900 0.252 0.000 1.486 136 G CA -0.191 45.102 45.100 0.321 0.000 0.991 136 G HN -0.010 nan 8.290 nan 0.000 0.660 137 T N -1.413 113.220 114.554 0.131 0.000 2.759 137 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 137 T C 1.929 176.645 174.700 0.026 0.000 1.042 137 T CA 2.159 64.305 62.100 0.076 0.000 1.140 137 T CB -0.252 68.641 68.868 0.041 0.000 0.864 137 T HN 0.971 nan 8.240 nan 0.000 0.455 138 E N 0.824 120.987 120.200 -0.063 0.000 2.409 138 E HA -0.091 4.259 4.350 -0.000 0.000 0.198 138 E C 1.186 177.559 176.600 -0.378 0.000 1.024 138 E CA 0.759 57.005 56.400 -0.256 0.000 0.861 138 E CB -0.532 28.924 29.700 -0.405 0.000 0.788 138 E HN 0.682 nan 8.360 nan 0.000 0.521 139 F N 0.864 120.848 119.950 0.057 0.000 2.720 139 F HA 0.190 4.717 4.527 -0.000 0.000 0.301 139 F C 2.617 178.457 175.800 0.067 0.000 1.103 139 F CA -0.208 57.834 58.000 0.071 0.000 1.291 139 F CB 0.135 39.194 39.000 0.099 0.000 1.086 139 F HN -0.049 nan 8.300 nan 0.000 0.592 140 Q N 0.983 120.903 119.800 0.199 0.000 2.096 140 Q HA -0.232 4.107 4.340 -0.000 0.000 0.208 140 Q C 0.967 177.032 176.000 0.109 0.000 0.993 140 Q CA 1.940 57.828 55.803 0.141 0.000 0.862 140 Q CB -0.041 28.756 28.738 0.099 0.000 0.915 140 Q HN 0.338 nan 8.270 nan 0.000 0.416 141 N N -1.096 117.653 118.700 0.081 0.000 2.187 141 N HA 0.022 4.762 4.740 -0.000 0.000 0.212 141 N C 0.634 176.181 175.510 0.061 0.000 1.152 141 N CA 0.894 53.980 53.050 0.060 0.000 0.872 141 N CB 1.187 39.695 38.487 0.035 0.000 1.025 141 N HN 0.350 nan 8.380 nan 0.000 0.514 142 T N -2.793 111.812 114.554 0.086 0.000 2.959 142 T HA 0.136 4.486 4.350 -0.000 0.000 0.254 142 T C 1.639 176.429 174.700 0.150 0.000 1.003 142 T CA -0.174 61.979 62.100 0.089 0.000 0.950 142 T CB 0.008 68.900 68.868 0.039 0.000 1.090 142 T HN -0.077 nan 8.240 nan 0.000 0.503 143 L N 0.880 122.224 121.223 0.202 0.000 2.093 143 L HA 0.448 4.788 4.340 -0.000 0.000 0.208 143 L C 0.361 177.311 176.870 0.132 0.000 1.085 143 L CA 1.345 56.316 54.840 0.217 0.000 0.755 143 L CB -0.334 41.853 42.059 0.213 0.000 0.904 143 L HN 0.334 nan 8.230 nan 0.000 0.435 144 L N 0.440 121.721 121.223 0.097 0.000 2.307 144 L HA 0.327 4.667 4.340 -0.000 0.000 0.284 144 L C 0.026 176.928 176.870 0.052 0.000 1.023 144 L CA -0.782 54.095 54.840 0.062 0.000 0.810 144 L CB 1.086 43.174 42.059 0.049 0.000 1.231 144 L HN 0.040 nan 8.230 nan 0.000 0.423 145 N N 0.480 119.204 118.700 0.040 0.000 2.326 145 N HA -0.001 4.739 4.740 -0.000 0.000 0.239 145 N C 1.125 176.650 175.510 0.025 0.000 1.301 145 N CA 0.238 53.307 53.050 0.032 0.000 0.909 145 N CB 0.937 39.438 38.487 0.025 0.000 1.156 145 N HN 0.695 nan 8.380 nan 0.000 0.462 146 S N -0.443 115.270 115.700 0.021 0.000 2.423 146 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 146 S C 1.018 175.626 174.600 0.013 0.000 1.014 146 S CA 1.147 59.357 58.200 0.017 0.000 0.965 146 S CB -0.613 62.596 63.200 0.015 0.000 0.785 146 S HN 0.795 nan 8.310 nan 0.000 0.495 147 N N 0.213 118.920 118.700 0.011 0.000 2.383 147 N HA 0.342 5.082 4.740 -0.000 0.000 0.192 147 N C 1.240 176.752 175.510 0.004 0.000 1.141 147 N CA 0.293 53.347 53.050 0.006 0.000 0.851 147 N CB 0.151 38.640 38.487 0.004 0.000 0.976 147 N HN 0.524 nan 8.380 nan 0.000 0.465 148 G N 0.687 109.491 108.800 0.006 0.000 2.258 148 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.233 148 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.233 148 G C 0.379 175.278 174.900 -0.002 0.000 1.006 148 G CA 0.376 45.478 45.100 0.003 0.000 0.620 148 G HN 0.633 nan 8.290 nan 0.000 0.511 149 T N 0.573 115.124 114.554 -0.005 0.000 2.856 149 T HA 0.571 4.921 4.350 -0.000 0.000 0.306 149 T C 0.754 175.449 174.700 -0.009 0.000 1.062 149 T CA -0.388 61.703 62.100 -0.015 0.000 1.083 149 T CB 1.326 70.185 68.868 -0.015 0.000 0.984 149 T HN 0.435 nan 8.240 nan 0.000 0.542 150 I N 2.891 123.443 120.570 -0.031 0.000 2.471 150 I HA 0.098 4.268 4.170 -0.000 0.000 0.286 150 I C 1.164 177.290 176.117 0.016 0.000 1.079 150 I CA -0.407 60.882 61.300 -0.018 0.000 1.398 150 I CB -0.063 37.879 38.000 -0.096 0.000 1.403 150 I HN 0.813 nan 8.210 nan 0.000 0.530 151 N N 6.170 124.910 118.700 0.065 0.000 2.447 151 N HA -0.068 4.672 4.740 -0.000 0.000 0.263 151 N C 1.007 176.599 175.510 0.137 0.000 1.226 151 N CA 0.060 53.164 53.050 0.090 0.000 0.906 151 N CB 0.926 39.475 38.487 0.104 0.000 1.060 151 N HN 0.461 nan 8.380 nan 0.000 0.468 152 K N 2.617 123.089 120.400 0.121 0.000 2.097 152 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 152 K C 1.306 178.024 176.600 0.197 0.000 1.050 152 K CA 1.311 57.702 56.287 0.173 0.000 0.938 152 K CB -0.227 32.344 32.500 0.119 0.000 0.718 152 K HN 0.573 nan 8.250 nan 0.000 0.442 153 T N 0.873 115.510 114.554 0.139 0.000 2.746 153 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 153 T C 1.796 176.590 174.700 0.158 0.000 1.039 153 T CA 1.400 63.570 62.100 0.117 0.000 1.142 153 T CB -0.139 68.776 68.868 0.079 0.000 0.866 153 T HN 0.340 nan 8.240 nan 0.000 0.444 154 A N 0.821 123.765 122.820 0.207 0.000 1.930 154 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 154 A C 1.972 179.773 177.584 0.362 0.000 1.175 154 A CA 1.131 53.360 52.037 0.320 0.000 0.627 154 A CB -0.834 18.364 19.000 0.330 0.000 0.815 154 A HN 0.490 nan 8.150 nan 0.000 0.443 155 F N 1.113 121.138 119.950 0.125 0.000 2.146 155 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 155 F C 2.142 177.983 175.800 0.068 0.000 1.096 155 F CA 1.919 59.958 58.000 0.065 0.000 1.275 155 F CB -0.170 38.854 39.000 0.039 0.000 1.008 155 F HN 0.219 nan 8.300 nan 0.000 0.480 156 E N 0.433 120.582 120.200 -0.085 0.000 2.110 156 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 156 E C 2.124 178.661 176.600 -0.105 0.000 0.988 156 E CA 1.020 57.306 56.400 -0.191 0.000 0.804 156 E CB -0.304 29.371 29.700 -0.042 0.000 0.745 156 E HN 0.317 nan 8.360 nan 0.000 0.458 157 K N 0.783 121.208 120.400 0.043 0.000 2.097 157 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 157 K C 1.932 178.628 176.600 0.161 0.000 1.050 157 K CA 1.136 57.499 56.287 0.127 0.000 0.938 157 K CB -0.336 32.304 32.500 0.232 0.000 0.718 157 K HN 0.097 nan 8.250 nan 0.000 0.442 158 A N 0.864 123.745 122.820 0.102 0.000 1.930 158 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 158 A C 1.867 179.427 177.584 -0.040 0.000 1.175 158 A CA 1.496 53.488 52.037 -0.074 0.000 0.627 158 A CB -0.285 18.544 19.000 -0.286 0.000 0.815 158 A HN 0.177 nan 8.150 nan 0.000 0.443 159 K N -0.425 119.849 120.400 -0.209 0.000 2.057 159 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 159 K C 2.314 178.840 176.600 -0.124 0.000 1.050 159 K CA 1.081 57.238 56.287 -0.216 0.000 0.935 159 K CB -0.305 31.948 32.500 -0.411 0.000 0.715 159 K HN 0.434 nan 8.250 nan 0.000 0.439 160 A N 1.701 124.450 122.820 -0.118 0.000 1.972 160 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 160 A C 2.025 179.528 177.584 -0.136 0.000 1.169 160 A CA 1.604 53.581 52.037 -0.100 0.000 0.635 160 A CB -0.303 18.652 19.000 -0.076 0.000 0.810 160 A HN 0.220 nan 8.150 nan 0.000 0.446 161 K N -2.125 118.160 120.400 -0.192 0.000 2.062 161 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 161 K C 0.947 177.216 176.600 -0.552 0.000 1.051 161 K CA 1.594 57.621 56.287 -0.434 0.000 0.941 161 K CB -0.125 31.991 32.500 -0.640 0.000 0.719 161 K HN 0.439 nan 8.250 nan 0.000 0.440 162 F N -0.261 119.631 119.950 -0.097 0.000 2.740 162 F HA 0.206 4.733 4.527 -0.000 0.000 0.304 162 F C 0.157 175.878 175.800 -0.131 0.000 1.098 162 F CA -0.759 57.172 58.000 -0.115 0.000 1.258 162 F CB 0.157 39.091 39.000 -0.110 0.000 1.061 162 F HN -0.094 nan 8.300 nan 0.000 0.598 163 L N 1.907 123.151 121.223 0.035 0.000 2.455 163 L HA 0.134 4.474 4.340 -0.000 0.000 0.272 163 L C 0.870 177.706 176.870 -0.057 0.000 1.174 163 L CA -0.027 54.802 54.840 -0.018 0.000 0.869 163 L CB -0.406 41.631 42.059 -0.036 0.000 1.130 163 L HN 0.360 nan 8.230 nan 0.000 0.474 164 N N 2.084 120.724 118.700 -0.100 0.000 2.735 164 N HA -0.237 4.503 4.740 -0.000 0.000 0.248 164 N C -1.129 174.252 175.510 -0.214 0.000 1.083 164 N CA 1.251 54.238 53.050 -0.104 0.000 0.703 164 N CB -0.555 37.973 38.487 0.068 0.000 1.005 164 N HN 0.718 nan 8.380 nan 0.000 0.550 165 K N -0.233 119.936 120.400 -0.385 0.000 2.340 165 K HA 0.354 4.674 4.320 -0.000 0.000 0.244 165 K C -0.811 175.598 176.600 -0.318 0.000 0.973 165 K CA -0.929 55.221 56.287 -0.229 0.000 0.828 165 K CB 1.105 33.549 32.500 -0.094 0.000 1.226 165 K HN 0.007 nan 8.250 nan 0.000 0.437 166 D N 1.512 121.873 120.400 -0.066 0.000 2.304 166 D HA 0.191 4.830 4.640 -0.000 0.000 0.247 166 D C -0.267 175.933 176.300 -0.166 0.000 1.089 166 D CA 0.084 54.051 54.000 -0.055 0.000 0.910 166 D CB 0.939 41.746 40.800 0.013 0.000 1.199 166 D HN 0.269 nan 8.370 nan 0.000 0.426 167 R N 1.697 121.988 120.500 -0.348 0.000 2.532 167 R HA 0.470 4.810 4.340 -0.000 0.000 0.297 167 R C -1.680 174.275 176.300 -0.576 0.000 0.984 167 R CA -0.851 54.978 56.100 -0.453 0.000 0.884 167 R CB 0.949 30.901 30.300 -0.581 0.000 1.182 167 R HN 0.288 nan 8.270 nan 0.000 0.442 168 L N 3.061 124.028 121.223 -0.427 0.000 2.295 168 L HA 0.504 4.844 4.340 -0.000 0.000 0.285 168 L C -0.971 175.609 176.870 -0.484 0.000 1.035 168 L CA -0.159 54.389 54.840 -0.486 0.000 0.806 168 L CB 1.549 43.279 42.059 -0.550 0.000 1.214 168 L HN 0.680 nan 8.230 nan 0.000 0.426 169 E N 3.099 123.073 120.200 -0.376 0.000 2.145 169 E HA 0.244 4.594 4.350 -0.000 0.000 0.270 169 E C -0.515 175.945 176.600 -0.232 0.000 0.906 169 E CA -0.152 56.127 56.400 -0.202 0.000 0.761 169 E CB 0.800 30.533 29.700 0.054 0.000 1.116 169 E HN 0.550 nan 8.360 nan 0.000 0.408 170 Y N 2.283 122.583 120.300 -0.001 0.000 2.314 170 Y HA 0.194 4.744 4.550 -0.000 0.000 0.293 170 Y C 1.513 177.408 175.900 -0.009 0.000 1.129 170 Y CA 1.122 59.237 58.100 0.025 0.000 1.201 170 Y CB -0.258 38.242 38.460 0.066 0.000 0.999 170 Y HN 0.566 nan 8.280 nan 0.000 0.541 171 G N -1.589 107.309 108.800 0.163 0.000 2.580 171 G HA2 0.221 4.181 3.960 -0.000 0.000 0.278 171 G HA3 0.221 4.181 3.960 -0.000 0.000 0.278 171 G C -1.142 173.746 174.900 -0.020 0.000 1.212 171 G CA -0.568 44.598 45.100 0.110 0.000 0.939 171 G HN 0.080 nan 8.290 nan 0.000 0.513 172 Y N -1.076 119.328 120.300 0.173 0.000 2.457 172 Y HA 0.302 4.852 4.550 -0.000 0.000 0.341 172 Y C 0.919 176.879 175.900 0.100 0.000 1.240 172 Y CA 0.251 58.399 58.100 0.081 0.000 1.437 172 Y CB 0.739 39.175 38.460 -0.040 0.000 1.328 172 Y HN 0.114 nan 8.280 nan 0.000 0.588 173 I N 2.002 122.668 120.570 0.161 0.000 2.354 173 I HA 0.179 4.349 4.170 -0.000 0.000 0.286 173 I C -0.226 175.952 176.117 0.103 0.000 1.007 173 I CA -0.403 60.943 61.300 0.077 0.000 1.167 173 I CB 1.258 39.180 38.000 -0.130 0.000 1.320 173 I HN 0.465 nan 8.210 nan 0.000 0.458 174 S N 4.991 120.794 115.700 0.171 0.000 2.480 174 S HA 0.682 5.152 4.470 -0.000 0.000 0.286 174 S C -0.083 174.606 174.600 0.148 0.000 1.180 174 S CA -0.305 58.006 58.200 0.185 0.000 1.075 174 S CB 0.643 63.996 63.200 0.255 0.000 0.996 174 S HN 0.764 nan 8.310 nan 0.000 0.487 175 T N 1.054 115.701 114.554 0.155 0.000 2.804 175 T HA 0.731 5.081 4.350 -0.000 0.000 0.290 175 T C -0.474 174.343 174.700 0.196 0.000 1.099 175 T CA -0.778 61.432 62.100 0.182 0.000 1.011 175 T CB 1.464 70.449 68.868 0.194 0.000 1.291 175 T HN 0.541 nan 8.240 nan 0.000 0.523 176 S N -0.979 114.861 115.700 0.234 0.000 2.599 176 S HA 0.562 5.032 4.470 -0.000 0.000 0.294 176 S C 0.770 175.555 174.600 0.310 0.000 1.094 176 S CA -0.995 57.342 58.200 0.229 0.000 0.931 176 S CB 1.143 64.438 63.200 0.157 0.000 1.093 176 S HN 0.708 nan 8.310 nan 0.000 0.488 177 L N 1.901 123.291 121.223 0.278 0.000 2.291 177 L HA 0.174 4.514 4.340 -0.000 0.000 0.214 177 L C 0.513 177.541 176.870 0.263 0.000 1.120 177 L CA 0.891 55.919 54.840 0.313 0.000 0.799 177 L CB -0.183 42.025 42.059 0.247 0.000 0.925 177 L HN 0.512 nan 8.230 nan 0.000 0.446 178 M N -1.975 117.661 119.600 0.059 0.000 2.631 178 M HA 0.189 4.669 4.480 -0.000 0.000 0.288 178 M C -0.449 175.593 176.300 -0.430 0.000 1.260 178 M CA -0.452 54.678 55.300 -0.284 0.000 0.842 178 M CB 2.156 34.669 32.600 -0.145 0.000 1.743 178 M HN -0.137 nan 8.290 nan 0.000 0.461 179 N N 1.691 119.968 118.700 -0.705 0.000 2.406 179 N HA 0.317 5.057 4.740 -0.000 0.000 0.265 179 N C -1.358 174.042 175.510 -0.184 0.000 1.203 179 N CA -0.324 52.479 53.050 -0.412 0.000 0.945 179 N CB 0.526 38.777 38.487 -0.394 0.000 1.165 179 N HN 0.418 nan 8.380 nan 0.000 0.485 180 V N 1.236 121.095 119.914 -0.091 0.000 2.815 180 V HA 0.519 4.639 4.120 -0.000 0.000 0.314 180 V C 0.748 176.828 176.094 -0.024 0.000 1.064 180 V CA -1.111 61.162 62.300 -0.046 0.000 0.952 180 V CB 1.190 33.005 31.823 -0.013 0.000 1.020 180 V HN 0.651 nan 8.190 nan 0.000 0.439 185 G N 0.618 109.411 108.800 -0.012 0.000 2.985 185 G HA2 0.299 4.259 3.960 -0.000 0.000 0.209 185 G HA3 0.299 4.259 3.960 -0.000 0.000 0.209 185 G C 0.655 175.550 174.900 -0.008 0.000 1.165 185 G CA 0.043 45.137 45.100 -0.010 0.000 0.776 185 G HN 0.463 nan 8.290 nan 0.000 0.541 186 R N 0.371 120.865 120.500 -0.009 0.000 2.582 186 R HA 0.205 4.545 4.340 -0.000 0.000 0.271 186 R C -1.363 174.928 176.300 -0.015 0.000 1.078 186 R CA -1.410 54.685 56.100 -0.008 0.000 1.127 186 R CB 0.885 31.178 30.300 -0.012 0.000 1.038 186 R HN -0.019 nan 8.270 nan 0.000 0.500 187 P HA -0.000 nan 4.420 nan 0.000 0.236 187 P C -0.051 177.232 177.300 -0.027 0.000 1.177 187 P CA 1.161 64.253 63.100 -0.013 0.000 0.773 187 P CB 0.448 32.153 31.700 0.008 0.000 0.878 188 I N 0.928 121.474 120.570 -0.040 0.000 2.447 188 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 188 I C -0.275 175.777 176.117 -0.109 0.000 1.023 188 I CA -1.022 60.235 61.300 -0.072 0.000 1.083 188 I CB 2.207 40.162 38.000 -0.075 0.000 1.245 188 I HN -0.293 nan 8.210 nan 0.000 0.434 189 I N 4.880 125.385 120.570 -0.108 0.000 2.406 189 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 189 I C 0.019 176.018 176.117 -0.197 0.000 0.999 189 I CA -0.334 60.901 61.300 -0.109 0.000 1.124 189 I CB 1.677 39.658 38.000 -0.031 0.000 1.289 189 I HN 0.477 nan 8.210 nan 0.000 0.441 190 T N 6.520 120.886 114.554 -0.313 0.000 2.823 190 T HA 0.429 4.779 4.350 -0.000 0.000 0.279 190 T C 0.011 174.319 174.700 -0.652 0.000 0.998 190 T CA -0.793 60.969 62.100 -0.563 0.000 0.994 190 T CB 1.531 69.868 68.868 -0.884 0.000 0.960 190 T HN 0.355 nan 8.240 nan 0.000 0.448 191 K N 2.595 122.579 120.400 -0.694 0.000 2.293 191 K HA 0.460 4.780 4.320 -0.000 0.000 0.267 191 K C -1.173 174.999 176.600 -0.714 0.000 1.010 191 K CA -0.526 55.299 56.287 -0.770 0.000 0.875 191 K CB 1.029 33.157 32.500 -0.621 0.000 1.106 191 K HN 0.391 nan 8.250 nan 0.000 0.450 192 F N 2.289 121.981 119.950 -0.431 0.000 2.415 192 F HA 0.275 4.802 4.527 -0.000 0.000 0.348 192 F C 0.516 176.120 175.800 -0.325 0.000 1.119 192 F CA -0.790 57.010 58.000 -0.334 0.000 1.069 192 F CB 1.213 40.045 39.000 -0.280 0.000 1.124 192 F HN 0.153 nan 8.300 nan 0.000 0.472 193 K N 3.468 123.750 120.400 -0.198 0.000 2.273 193 K HA 0.459 4.779 4.320 -0.000 0.000 0.287 193 K C -0.998 175.494 176.600 -0.180 0.000 1.089 193 K CA -0.360 55.614 56.287 -0.522 0.000 0.909 193 K CB 1.074 32.930 32.500 -1.074 0.000 1.123 193 K HN 0.326 nan 8.250 nan 0.000 0.473 194 V N 3.063 123.042 119.914 0.107 0.000 2.357 194 V HA 0.326 4.446 4.120 -0.000 0.000 0.284 194 V C 0.240 176.548 176.094 0.357 0.000 1.018 194 V CA -0.961 61.460 62.300 0.202 0.000 0.841 194 V CB 1.256 33.165 31.823 0.143 0.000 0.991 194 V HN 0.851 nan 8.190 nan 0.000 0.437 195 A N 4.495 127.492 122.820 0.296 0.000 2.332 195 A HA 0.418 4.737 4.320 -0.000 0.000 0.258 195 A C 0.431 178.091 177.584 0.126 0.000 1.087 195 A CA -0.358 51.810 52.037 0.218 0.000 0.802 195 A CB 0.220 19.320 19.000 0.167 0.000 1.042 195 A HN 0.861 nan 8.150 nan 0.000 0.489 196 K N 0.279 120.716 120.400 0.062 0.000 2.530 196 K HA 0.212 4.532 4.320 -0.000 0.000 0.280 196 K C 1.161 177.806 176.600 0.076 0.000 1.004 196 K CA 1.333 57.660 56.287 0.067 0.000 1.071 196 K CB -0.270 32.246 32.500 0.025 0.000 0.876 196 K HN 1.681 nan 8.250 nan 0.000 0.487 197 G N 2.233 111.088 108.800 0.092 0.000 2.195 197 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 197 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 197 G C -0.062 174.887 174.900 0.082 0.000 0.984 197 G CA 0.247 45.394 45.100 0.079 0.000 0.633 197 G HN 0.642 nan 8.290 nan 0.000 0.525 198 S N 0.656 116.413 115.700 0.095 0.000 2.585 198 S HA 0.431 4.900 4.470 -0.000 0.000 0.273 198 S C 0.572 175.228 174.600 0.093 0.000 1.339 198 S CA -0.239 58.010 58.200 0.081 0.000 1.028 198 S CB 0.993 64.243 63.200 0.084 0.000 0.906 198 S HN 0.435 nan 8.310 nan 0.000 0.528 199 K N 1.701 122.133 120.400 0.055 0.000 2.412 199 K HA 0.434 4.754 4.320 -0.000 0.000 0.284 199 K C -0.356 176.311 176.600 0.112 0.000 1.046 199 K CA 0.064 56.402 56.287 0.084 0.000 0.999 199 K CB 0.328 32.791 32.500 -0.061 0.000 0.941 199 K HN 0.640 nan 8.250 nan 0.000 0.474 200 A N 2.153 125.137 122.820 0.273 0.000 2.547 200 A HA 0.553 4.873 4.320 -0.000 0.000 0.300 200 A C -0.798 176.978 177.584 0.320 0.000 1.061 200 A CA -0.628 51.596 52.037 0.312 0.000 0.808 200 A CB 1.449 20.605 19.000 0.260 0.000 1.304 200 A HN 0.693 nan 8.150 nan 0.000 0.393 201 G N 0.416 109.408 108.800 0.319 0.000 2.590 201 G HA2 0.536 4.496 3.960 -0.000 0.000 0.310 201 G HA3 0.536 4.496 3.960 -0.000 0.000 0.310 201 G C -1.218 173.891 174.900 0.349 0.000 1.347 201 G CA -0.514 44.707 45.100 0.201 0.000 0.963 201 G HN 0.987 nan 8.290 nan 0.000 0.494 202 Y N 4.139 124.665 120.300 0.377 0.000 2.486 202 Y HA 0.360 4.910 4.550 -0.000 0.000 0.348 202 Y C 1.360 177.390 175.900 0.217 0.000 1.000 202 Y CA -0.901 57.366 58.100 0.279 0.000 1.253 202 Y CB 0.768 39.368 38.460 0.232 0.000 1.140 202 Y HN 0.510 nan 8.280 nan 0.000 0.526 203 I N 0.664 121.106 120.570 -0.212 0.000 4.018 203 I HA 0.136 4.305 4.170 -0.000 0.000 0.337 203 I C 1.038 176.953 176.117 -0.337 0.000 1.327 203 I CA 0.041 61.236 61.300 -0.175 0.000 1.100 203 I CB 0.246 38.209 38.000 -0.062 0.000 1.025 203 I HN 0.399 nan 8.210 nan 0.000 0.396 204 D N 3.429 123.460 120.400 -0.614 0.000 2.133 204 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 204 D C -0.407 175.664 176.300 -0.382 0.000 0.997 204 D CA 1.775 55.496 54.000 -0.465 0.000 0.840 204 D CB -1.274 39.223 40.800 -0.505 0.000 0.947 204 D HN 0.389 nan 8.370 nan 0.000 0.452 205 P HA -0.025 nan 4.420 nan 0.000 0.225 205 P C 1.532 178.552 177.300 -0.467 0.000 1.148 205 P CA 0.687 63.444 63.100 -0.571 0.000 0.779 205 P CB -0.015 30.983 31.700 -1.169 0.000 0.780 206 I N -2.544 117.820 120.570 -0.344 0.000 2.703 206 I HA 0.002 4.172 4.170 -0.000 0.000 0.259 206 I C 0.933 176.973 176.117 -0.128 0.000 1.151 206 I CA 0.680 61.893 61.300 -0.145 0.000 1.470 206 I CB 0.110 38.089 38.000 -0.035 0.000 1.112 206 I HN -0.119 nan 8.210 nan 0.000 0.437 207 S N -0.233 115.371 115.700 -0.161 0.000 2.668 207 S HA 0.586 5.056 4.470 -0.000 0.000 0.277 207 S C 0.438 174.895 174.600 -0.239 0.000 1.170 207 S CA -0.347 57.748 58.200 -0.175 0.000 0.994 207 S CB 1.640 64.811 63.200 -0.049 0.000 1.051 207 S HN 0.175 nan 8.310 nan 0.000 0.484 208 A N 3.932 126.514 122.820 -0.397 0.000 2.121 208 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 208 A C 1.133 178.552 177.584 -0.275 0.000 1.154 208 A CA 1.009 52.824 52.037 -0.369 0.000 0.679 208 A CB -0.729 18.006 19.000 -0.442 0.000 0.795 208 A HN 0.858 nan 8.150 nan 0.000 0.458 209 F N 0.208 120.133 119.950 -0.041 0.000 2.748 209 F HA 0.262 4.789 4.527 -0.000 0.000 0.299 209 F C 1.639 177.420 175.800 -0.033 0.000 1.154 209 F CA -0.138 57.841 58.000 -0.035 0.000 1.446 209 F CB -0.115 38.865 39.000 -0.033 0.000 1.112 209 F HN 0.197 nan 8.300 nan 0.000 0.584 210 A N 0.979 123.847 122.820 0.081 0.000 2.425 210 A HA 0.468 4.788 4.320 -0.000 0.000 0.242 210 A C 0.918 178.516 177.584 0.024 0.000 1.077 210 A CA 0.154 52.216 52.037 0.041 0.000 0.781 210 A CB -0.295 18.683 19.000 -0.036 0.000 1.020 210 A HN 0.280 nan 8.150 nan 0.000 0.494 211 G N -0.008 108.812 108.800 0.034 0.000 2.634 211 G HA2 0.439 4.399 3.960 -0.000 0.000 0.255 211 G HA3 0.439 4.399 3.960 -0.000 0.000 0.255 211 G C -0.117 174.789 174.900 0.010 0.000 1.205 211 G CA -0.595 44.523 45.100 0.031 0.000 0.884 211 G HN 0.885 nan 8.290 nan 0.000 0.549 212 Q N -0.260 119.552 119.800 0.019 0.000 2.289 212 Q HA 0.283 4.623 4.340 -0.000 0.000 0.273 212 Q C 0.254 176.284 176.000 0.050 0.000 1.029 212 Q CA -0.172 55.643 55.803 0.020 0.000 0.896 212 Q CB 0.666 29.415 28.738 0.018 0.000 1.182 212 Q HN 0.455 nan 8.270 nan 0.000 0.385 213 L N 1.010 122.278 121.223 0.075 0.000 3.634 213 L HA -0.284 4.056 4.340 -0.000 0.000 0.423 213 L C 0.050 177.034 176.870 0.189 0.000 1.253 213 L CA 0.018 54.977 54.840 0.199 0.000 0.885 213 L CB -1.780 40.385 42.059 0.177 0.000 1.789 213 L HN 0.822 nan 8.230 nan 0.000 0.904 214 N N 1.168 119.894 118.700 0.043 0.000 2.452 214 N HA 0.294 5.034 4.740 -0.000 0.000 0.266 214 N C -0.008 175.578 175.510 0.125 0.000 1.175 214 N CA -0.315 52.776 53.050 0.068 0.000 0.945 214 N CB 0.418 38.909 38.487 0.006 0.000 1.063 214 N HN 0.130 nan 8.380 nan 0.000 0.472 215 M N 4.338 124.068 119.600 0.216 0.000 2.181 215 M HA 0.288 4.768 4.480 -0.000 0.000 0.323 215 M C -0.709 175.714 176.300 0.205 0.000 1.004 215 M CA -0.869 54.590 55.300 0.266 0.000 0.941 215 M CB 1.213 34.011 32.600 0.330 0.000 1.579 215 M HN 0.442 nan 8.290 nan 0.000 0.427 216 L N 4.762 126.107 121.223 0.203 0.000 2.325 216 L HA 0.652 4.992 4.340 -0.000 0.000 0.279 216 L C -1.131 175.920 176.870 0.302 0.000 1.054 216 L CA -0.159 54.803 54.840 0.204 0.000 0.804 216 L CB 1.010 43.141 42.059 0.120 0.000 1.200 216 L HN 0.636 nan 8.230 nan 0.000 0.436 217 L N 5.664 126.981 121.223 0.156 0.000 2.330 217 L HA 0.644 4.984 4.340 -0.000 0.000 0.271 217 L C -2.151 174.573 176.870 -0.242 0.000 1.013 217 L CA -2.044 52.754 54.840 -0.070 0.000 0.816 217 L CB 1.808 43.777 42.059 -0.150 0.000 1.287 217 L HN 0.492 nan 8.230 nan 0.000 0.435 218 P HA 0.088 nan 4.420 nan 0.000 0.272 218 P C -1.044 176.084 177.300 -0.286 0.000 1.230 218 P CA -0.477 62.211 63.100 -0.687 0.000 0.788 218 P CB 0.472 31.672 31.700 -0.834 0.000 0.949 219 R N 0.788 121.058 120.500 -0.384 0.000 2.707 219 R HA 0.103 4.443 4.340 -0.000 0.000 0.270 219 R C 0.058 176.285 176.300 -0.121 0.000 1.083 219 R CA -0.264 55.576 56.100 -0.433 0.000 1.182 219 R CB -0.551 29.260 30.300 -0.815 0.000 1.084 219 R HN 0.579 nan 8.270 nan 0.000 0.528 220 H N -1.090 117.882 119.070 -0.163 0.000 2.820 220 H HA -0.154 4.402 4.556 -0.000 0.000 0.295 220 H C -1.145 174.108 175.328 -0.125 0.000 1.187 220 H CA 0.946 56.926 56.048 -0.112 0.000 1.144 220 H CB -1.245 28.486 29.762 -0.053 0.000 1.354 220 H HN 0.655 nan 8.280 nan 0.000 0.395 221 S N 0.226 115.843 115.700 -0.139 0.000 2.584 221 S HA 0.414 4.884 4.470 -0.000 0.000 0.273 221 S C 0.426 174.937 174.600 -0.150 0.000 1.311 221 S CA -0.036 58.094 58.200 -0.116 0.000 1.034 221 S CB 1.601 64.747 63.200 -0.090 0.000 0.939 221 S HN 0.390 nan 8.310 nan 0.000 0.513 222 T N 3.329 117.815 114.554 -0.113 0.000 2.797 222 T HA 0.571 4.921 4.350 -0.000 0.000 0.279 222 T C -0.941 173.764 174.700 0.009 0.000 0.991 222 T CA -0.421 61.591 62.100 -0.146 0.000 0.979 222 T CB 0.372 69.156 68.868 -0.139 0.000 0.943 222 T HN 0.560 nan 8.240 nan 0.000 0.444 223 Y N 0.159 120.457 120.300 -0.002 0.000 2.536 223 Y HA 0.745 5.295 4.550 -0.000 0.000 0.347 223 Y C -0.580 175.386 175.900 0.110 0.000 1.000 223 Y CA -1.553 56.590 58.100 0.072 0.000 1.051 223 Y CB 1.011 39.555 38.460 0.140 0.000 1.259 223 Y HN 0.664 nan 8.280 nan 0.000 0.468 224 H N 2.282 121.463 119.070 0.185 0.000 2.504 224 H HA 0.526 5.082 4.556 -0.000 0.000 0.322 224 H C -1.102 174.314 175.328 0.148 0.000 1.055 224 H CA -0.771 55.335 56.048 0.098 0.000 1.231 224 H CB 0.874 30.667 29.762 0.051 0.000 1.417 224 H HN 0.796 nan 8.280 nan 0.000 0.472 225 I N 5.721 126.186 120.570 -0.175 0.000 2.363 225 I HA -0.017 4.153 4.170 -0.000 0.000 0.292 225 I C 0.326 176.386 176.117 -0.095 0.000 1.075 225 I CA 0.080 61.344 61.300 -0.061 0.000 1.333 225 I CB 0.853 38.840 38.000 -0.021 0.000 1.415 225 I HN 0.764 nan 8.210 nan 0.000 0.502 226 D N 3.970 124.381 120.400 0.019 0.000 2.216 226 D HA 0.014 4.654 4.640 -0.000 0.000 0.208 226 D C 0.202 176.514 176.300 0.021 0.000 0.960 226 D CA 1.017 55.054 54.000 0.061 0.000 0.861 226 D CB 0.316 41.152 40.800 0.061 0.000 0.985 226 D HN 0.543 nan 8.370 nan 0.000 0.493 227 D N -0.948 119.450 120.400 -0.003 0.000 2.753 227 D HA 0.398 5.037 4.640 -0.000 0.000 0.224 227 D C -1.442 174.863 176.300 0.010 0.000 1.213 227 D CA -0.464 53.538 54.000 0.004 0.000 0.833 227 D CB 1.955 42.754 40.800 -0.002 0.000 1.607 227 D HN -0.278 nan 8.370 nan 0.000 0.463 228 M N 3.053 122.684 119.600 0.052 0.000 2.224 228 M HA 0.457 4.936 4.480 -0.000 0.000 0.281 228 M C -0.907 175.545 176.300 0.254 0.000 1.025 228 M CA -0.683 54.691 55.300 0.123 0.000 0.954 228 M CB 2.314 34.982 32.600 0.112 0.000 1.639 228 M HN 0.405 nan 8.290 nan 0.000 0.461 229 R N 2.420 123.047 120.500 0.211 0.000 2.799 229 R HA 0.859 5.199 4.340 -0.000 0.000 0.270 229 R C -1.726 174.523 176.300 -0.085 0.000 1.010 229 R CA -1.043 55.154 56.100 0.162 0.000 0.916 229 R CB 1.638 31.980 30.300 0.070 0.000 1.228 229 R HN 0.605 nan 8.270 nan 0.000 0.469 230 L N 1.691 122.761 121.223 -0.254 0.000 2.418 230 L HA 0.310 4.649 4.340 -0.000 0.000 0.265 230 L C 0.736 177.509 176.870 -0.161 0.000 1.143 230 L CA -0.672 53.964 54.840 -0.341 0.000 0.809 230 L CB 1.572 43.386 42.059 -0.407 0.000 1.124 230 L HN 0.922 nan 8.230 nan 0.000 0.456 231 S N -0.169 115.447 115.700 -0.140 0.000 2.624 231 S HA 0.082 4.551 4.470 -0.000 0.000 0.263 231 S C 1.176 175.731 174.600 -0.074 0.000 1.287 231 S CA -0.190 57.959 58.200 -0.085 0.000 0.990 231 S CB 1.309 64.467 63.200 -0.071 0.000 0.950 231 S HN 0.729 nan 8.310 nan 0.000 0.561 232 S N 0.604 116.274 115.700 -0.050 0.000 2.368 232 S HA -0.186 4.283 4.470 -0.000 0.000 0.225 232 S C 1.363 175.939 174.600 -0.040 0.000 1.030 232 S CA 1.139 59.316 58.200 -0.039 0.000 0.999 232 S CB -0.944 62.240 63.200 -0.027 0.000 0.844 232 S HN 0.922 nan 8.310 nan 0.000 0.459 233 D N 1.170 121.546 120.400 -0.041 0.000 2.347 233 D HA 0.132 4.772 4.640 -0.000 0.000 0.215 233 D C 1.471 177.743 176.300 -0.047 0.000 0.976 233 D CA 0.838 54.816 54.000 -0.037 0.000 0.884 233 D CB -0.955 39.827 40.800 -0.031 0.000 0.915 233 D HN 0.710 nan 8.370 nan 0.000 0.526 234 G N 0.835 109.594 108.800 -0.068 0.000 2.143 234 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.248 234 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.248 234 G C 0.792 175.640 174.900 -0.087 0.000 0.991 234 G CA 0.428 45.473 45.100 -0.091 0.000 0.689 234 G HN 0.472 nan 8.290 nan 0.000 0.522 235 K N -0.711 119.647 120.400 -0.071 0.000 2.358 235 K HA 0.209 4.529 4.320 -0.000 0.000 0.200 235 K C 0.811 177.375 176.600 -0.060 0.000 1.030 235 K CA 0.242 56.496 56.287 -0.054 0.000 1.097 235 K CB 0.631 33.110 32.500 -0.035 0.000 0.862 235 K HN 0.523 nan 8.250 nan 0.000 0.534 236 Q N 0.512 120.261 119.800 -0.085 0.000 2.379 236 Q HA 0.446 4.786 4.340 -0.000 0.000 0.278 236 Q C -1.147 174.777 176.000 -0.128 0.000 1.068 236 Q CA -0.642 55.111 55.803 -0.083 0.000 0.816 236 Q CB 2.800 31.500 28.738 -0.062 0.000 1.387 236 Q HN 0.045 nan 8.270 nan 0.000 0.413 237 I N 2.537 123.045 120.570 -0.104 0.000 2.336 237 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 237 I C -0.543 175.536 176.117 -0.064 0.000 0.991 237 I CA -0.695 60.546 61.300 -0.098 0.000 1.227 237 I CB 0.914 38.909 38.000 -0.007 0.000 1.366 237 I HN 0.346 nan 8.210 nan 0.000 0.466 238 I N 7.683 128.218 120.570 -0.057 0.000 2.312 238 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 238 I C 0.078 176.160 176.117 -0.058 0.000 1.008 238 I CA -0.371 60.892 61.300 -0.061 0.000 1.226 238 I CB 0.835 38.806 38.000 -0.048 0.000 1.371 238 I HN 0.407 nan 8.210 nan 0.000 0.468 239 I N 5.611 126.110 120.570 -0.118 0.000 2.377 239 I HA 0.314 4.483 4.170 -0.000 0.000 0.293 239 I C 0.193 176.175 176.117 -0.225 0.000 0.987 239 I CA -0.274 60.942 61.300 -0.140 0.000 1.185 239 I CB 1.855 39.754 38.000 -0.168 0.000 1.341 239 I HN 0.464 nan 8.210 nan 0.000 0.455 240 T N 5.390 119.840 114.554 -0.172 0.000 2.779 240 T HA 0.739 5.089 4.350 -0.000 0.000 0.280 240 T C -0.360 174.241 174.700 -0.165 0.000 0.987 240 T CA -0.558 61.417 62.100 -0.207 0.000 0.966 240 T CB 1.582 70.367 68.868 -0.139 0.000 0.933 240 T HN 0.701 nan 8.240 nan 0.000 0.442 241 A N 2.422 125.117 122.820 -0.208 0.000 2.498 241 A HA 0.791 5.111 4.320 -0.000 0.000 0.298 241 A C -0.275 177.316 177.584 0.011 0.000 1.075 241 A CA -0.850 51.166 52.037 -0.037 0.000 0.714 241 A CB 1.505 20.515 19.000 0.015 0.000 1.299 241 A HN 0.625 nan 8.150 nan 0.000 0.407 242 T N 2.387 117.007 114.554 0.109 0.000 2.756 242 T HA 0.439 4.789 4.350 -0.000 0.000 0.290 242 T C -0.002 174.797 174.700 0.165 0.000 0.985 242 T CA -0.129 62.010 62.100 0.066 0.000 0.955 242 T CB 0.543 69.440 68.868 0.047 0.000 0.930 242 T HN 0.628 nan 8.240 nan 0.000 0.451 243 M N 4.127 123.800 119.600 0.122 0.000 2.228 243 M HA 0.361 4.841 4.480 -0.000 0.000 0.351 243 M C 0.432 176.784 176.300 0.086 0.000 1.233 243 M CA 0.319 55.685 55.300 0.109 0.000 1.129 243 M CB 0.242 32.846 32.600 0.007 0.000 1.604 243 M HN 0.678 nan 8.290 nan 0.000 0.457 244 M N 2.198 121.843 119.600 0.076 0.000 2.532 244 M HA 0.426 4.906 4.480 -0.000 0.000 0.244 244 M C 1.091 177.399 176.300 0.013 0.000 1.390 244 M CA 0.317 55.643 55.300 0.043 0.000 1.132 244 M CB -0.083 32.541 32.600 0.039 0.000 1.466 244 M HN 0.870 nan 8.290 nan 0.000 0.550 245 G N 1.122 109.919 108.800 -0.005 0.000 2.750 245 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.228 245 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.228 245 G C -0.252 174.636 174.900 -0.021 0.000 1.367 245 G CA -0.041 45.038 45.100 -0.036 0.000 0.871 245 G HN 0.444 nan 8.290 nan 0.000 0.560 246 T N 0.000 114.545 114.554 -0.015 0.000 3.816 246 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 246 T CA 0.000 62.117 62.100 0.028 0.000 1.349 246 T CB 0.000 68.928 68.868 0.100 0.000 0.612 246 T HN 0.000 nan 8.240 nan 0.000 0.658