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 2h57_1_C DATA FIRST_RESID 17 DATA SEQUENCE EVHVLCLGLD NSGKTTIINK LKPSNAQSQN ILPTIGFSIE KFKSSSLSFT DATA SEQUENCE VFDMSGQGRY RNLWEHYYKE GQAIIFVIDS SDRLRMVVAK EELDTLLNHP DATA SEQUENCE DIKHRRIPIL FFANKMDLRD AVTSVKVSQL LCLENIKDKP WHICASDAIK DATA SEQUENCE GEGLQEGVDW LQDQIQ 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.585 176.600 -0.026 0.000 1.382 17 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 17 E CB 0.000 29.587 29.700 -0.188 0.000 0.812 18 V N 2.573 122.402 119.914 -0.143 0.000 2.465 18 V HA 0.604 4.724 4.120 -0.000 0.000 0.279 18 V C -0.771 175.477 176.094 0.257 0.000 1.045 18 V CA -0.551 61.719 62.300 -0.049 0.000 0.938 18 V CB 0.706 32.332 31.823 -0.329 0.000 0.986 18 V HN 0.598 nan 8.190 nan 0.000 0.467 19 H N 2.752 121.874 119.070 0.086 0.000 2.556 19 H HA 0.621 5.177 4.556 -0.000 0.000 0.310 19 H C -0.220 175.242 175.328 0.223 0.000 1.057 19 H CA -0.344 55.827 56.048 0.206 0.000 1.264 19 H CB 1.514 31.405 29.762 0.215 0.000 1.404 19 H HN 0.487 nan 8.280 nan 0.000 0.462 20 V N 5.435 125.566 119.914 0.362 0.000 2.769 20 V HA 0.459 4.578 4.120 -0.000 0.000 0.312 20 V C -0.980 175.262 176.094 0.247 0.000 1.061 20 V CA -0.878 61.587 62.300 0.275 0.000 0.931 20 V CB 1.576 33.566 31.823 0.279 0.000 1.010 20 V HN 0.641 nan 8.190 nan 0.000 0.433 21 L N 5.903 127.200 121.223 0.123 0.000 2.282 21 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 21 L C -0.399 176.451 176.870 -0.034 0.000 1.033 21 L CA -0.376 54.489 54.840 0.042 0.000 0.807 21 L CB 1.469 43.505 42.059 -0.037 0.000 1.209 21 L HN 0.692 nan 8.230 nan 0.000 0.423 22 C N 6.262 125.522 119.300 -0.067 0.000 2.239 22 C HA 0.638 5.098 4.460 -0.000 0.000 0.325 22 C C 0.054 174.840 174.990 -0.340 0.000 1.231 22 C CA -0.457 58.477 59.018 -0.140 0.000 1.652 22 C CB -0.813 26.892 27.740 -0.058 0.000 2.284 22 C HN 0.664 nan 8.230 nan 0.000 0.499 23 L N 5.660 126.566 121.223 -0.529 0.000 2.301 23 L HA 0.979 5.319 4.340 -0.000 0.000 0.264 23 L C 0.471 176.709 176.870 -1.053 0.000 1.016 23 L CA -0.339 53.911 54.840 -0.985 0.000 0.821 23 L CB 1.968 43.310 42.059 -1.195 0.000 1.346 23 L HN 0.863 nan 8.230 nan 0.000 0.429 24 G N 0.379 108.631 108.800 -0.913 0.000 2.359 24 G HA2 0.152 4.112 3.960 -0.000 0.000 0.314 24 G HA3 0.152 4.112 3.960 -0.000 0.000 0.314 24 G C -1.506 173.433 174.900 0.065 0.000 1.364 24 G CA -1.118 43.615 45.100 -0.611 0.000 0.978 24 G HN 0.421 nan 8.290 nan 0.000 0.615 25 L N 1.282 122.578 121.223 0.121 0.000 2.464 25 L HA 0.265 4.605 4.340 -0.000 0.000 0.264 25 L C 1.076 178.018 176.870 0.120 0.000 1.199 25 L CA -0.678 54.264 54.840 0.169 0.000 0.818 25 L CB 0.352 42.492 42.059 0.135 0.000 1.102 25 L HN 0.820 nan 8.230 nan 0.000 0.473 26 D N 1.044 121.515 120.400 0.118 0.000 2.449 26 D HA -0.136 4.503 4.640 -0.000 0.000 0.236 26 D C 0.420 176.757 176.300 0.060 0.000 1.149 26 D CA -0.085 53.969 54.000 0.090 0.000 0.878 26 D CB 0.503 41.354 40.800 0.086 0.000 1.198 26 D HN 0.663 nan 8.370 nan 0.000 0.446 27 N N -0.250 118.477 118.700 0.045 0.000 2.828 27 N HA -0.261 4.479 4.740 -0.000 0.000 0.248 27 N C 0.849 176.374 175.510 0.025 0.000 1.044 27 N CA 1.424 54.492 53.050 0.030 0.000 0.851 27 N CB -1.447 37.057 38.487 0.029 0.000 1.136 27 N HN 0.487 nan 8.380 nan 0.000 0.572 28 S N -1.978 113.739 115.700 0.027 0.000 2.470 28 S HA 0.347 4.817 4.470 -0.000 0.000 0.225 28 S C 1.595 176.196 174.600 0.001 0.000 1.006 28 S CA 1.140 59.354 58.200 0.024 0.000 0.934 28 S CB 0.334 63.550 63.200 0.028 0.000 0.778 28 S HN 1.360 nan 8.310 nan 0.000 0.517 29 G N 1.194 109.985 108.800 -0.015 0.000 2.143 29 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.175 29 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.175 29 G C 0.635 175.495 174.900 -0.067 0.000 1.004 29 G CA 0.199 45.272 45.100 -0.044 0.000 0.671 29 G HN 0.440 nan 8.290 nan 0.000 0.512 30 K N -0.250 120.119 120.400 -0.053 0.000 2.001 30 K HA -0.108 4.212 4.320 -0.000 0.000 0.214 30 K C 2.564 179.121 176.600 -0.072 0.000 1.050 30 K CA 2.108 58.356 56.287 -0.066 0.000 0.934 30 K CB -0.333 32.128 32.500 -0.064 0.000 0.718 30 K HN 0.339 nan 8.250 nan 0.000 0.443 31 T N 0.589 115.110 114.554 -0.055 0.000 2.821 31 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 31 T C 1.904 176.559 174.700 -0.074 0.000 1.046 31 T CA 1.602 63.669 62.100 -0.055 0.000 1.139 31 T CB -0.309 68.536 68.868 -0.038 0.000 0.871 31 T HN 0.286 nan 8.240 nan 0.000 0.454 32 T N 2.310 116.816 114.554 -0.079 0.000 2.708 32 T HA 0.005 4.354 4.350 -0.000 0.000 0.266 32 T C 1.964 176.579 174.700 -0.142 0.000 1.037 32 T CA 0.932 62.975 62.100 -0.096 0.000 1.146 32 T CB -0.414 68.404 68.868 -0.084 0.000 0.865 32 T HN 0.309 nan 8.240 nan 0.000 0.435 33 I N 0.841 121.304 120.570 -0.179 0.000 2.099 33 I HA -0.179 3.991 4.170 -0.000 0.000 0.239 33 I C 2.254 178.209 176.117 -0.268 0.000 1.066 33 I CA 1.095 62.233 61.300 -0.271 0.000 1.324 33 I CB -0.381 37.416 38.000 -0.338 0.000 1.037 33 I HN 0.169 nan 8.210 nan 0.000 0.401 34 I N 0.720 121.166 120.570 -0.207 0.000 2.208 34 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 34 I C 2.265 178.270 176.117 -0.188 0.000 1.097 34 I CA 1.745 62.917 61.300 -0.213 0.000 1.363 34 I CB -1.900 36.059 38.000 -0.069 0.000 1.051 34 I HN 0.337 nan 8.210 nan 0.000 0.413 35 N N 0.921 119.546 118.700 -0.125 0.000 2.149 35 N HA -0.235 4.505 4.740 -0.000 0.000 0.188 35 N C 1.744 177.189 175.510 -0.109 0.000 1.019 35 N CA 1.229 54.225 53.050 -0.091 0.000 0.857 35 N CB -0.011 38.432 38.487 -0.073 0.000 0.997 35 N HN 0.027 nan 8.380 nan 0.000 0.426 36 K N 0.262 120.574 120.400 -0.147 0.000 2.365 36 K HA 0.138 4.458 4.320 -0.000 0.000 0.199 36 K C 1.327 177.824 176.600 -0.171 0.000 1.045 36 K CA 0.608 56.810 56.287 -0.143 0.000 0.962 36 K CB -0.105 32.302 32.500 -0.156 0.000 0.759 36 K HN 0.263 nan 8.250 nan 0.000 0.469 37 L N 0.130 121.192 121.223 -0.268 0.000 2.478 37 L HA 0.004 4.344 4.340 -0.000 0.000 0.223 37 L C 0.576 177.360 176.870 -0.143 0.000 1.140 37 L CA 0.400 55.031 54.840 -0.349 0.000 0.842 37 L CB -0.158 41.360 42.059 -0.901 0.000 0.953 37 L HN -0.001 nan 8.230 nan 0.000 0.452 38 K N 0.378 120.739 120.400 -0.066 0.000 2.102 38 K HA 0.274 4.594 4.320 -0.000 0.000 0.244 38 K C -2.240 174.371 176.600 0.018 0.000 1.021 38 K CA -1.859 54.448 56.287 0.034 0.000 0.913 38 K CB 0.055 32.572 32.500 0.029 0.000 1.062 38 K HN -0.219 nan 8.250 nan 0.000 0.485 39 P HA 0.036 nan 4.420 nan 0.000 0.272 39 P C 0.286 177.590 177.300 0.006 0.000 1.223 39 P CA 0.199 63.312 63.100 0.022 0.000 0.784 39 P CB 0.621 32.339 31.700 0.030 0.000 0.923 40 S N 3.178 118.878 115.700 0.000 0.000 2.380 40 S HA -0.257 4.213 4.470 -0.000 0.000 0.229 40 S C 1.519 176.116 174.600 -0.006 0.000 1.043 40 S CA 2.072 60.268 58.200 -0.007 0.000 1.038 40 S CB -1.255 61.941 63.200 -0.006 0.000 0.872 40 S HN 0.707 nan 8.310 nan 0.000 0.456 41 N N 1.225 119.924 118.700 -0.001 0.000 2.396 41 N HA 0.146 4.886 4.740 -0.000 0.000 0.180 41 N C 1.528 177.036 175.510 -0.003 0.000 1.028 41 N CA 1.261 54.310 53.050 -0.002 0.000 0.893 41 N CB -0.407 38.080 38.487 0.000 0.000 0.967 41 N HN 0.478 nan 8.380 nan 0.000 0.440 42 A N 0.180 123.000 122.820 0.001 0.000 2.178 42 A HA 0.032 4.352 4.320 -0.000 0.000 0.211 42 A C 0.946 178.525 177.584 -0.007 0.000 1.157 42 A CA -0.118 51.919 52.037 0.001 0.000 0.780 42 A CB -0.221 18.787 19.000 0.013 0.000 0.828 42 A HN 0.349 nan 8.150 nan 0.000 0.476 43 Q N 0.963 120.756 119.800 -0.012 0.000 2.296 43 Q HA 0.282 4.622 4.340 -0.000 0.000 0.262 43 Q C -0.003 175.982 176.000 -0.024 0.000 0.981 43 Q CA -0.285 55.505 55.803 -0.022 0.000 0.905 43 Q CB 0.875 29.596 28.738 -0.028 0.000 1.186 43 Q HN 0.326 nan 8.270 nan 0.000 0.399 44 S N 2.025 117.708 115.700 -0.028 0.000 2.549 44 S HA -0.043 4.426 4.470 -0.000 0.000 0.286 44 S C 0.483 175.066 174.600 -0.028 0.000 1.314 44 S CA 0.016 58.199 58.200 -0.028 0.000 1.062 44 S CB 0.752 63.933 63.200 -0.032 0.000 0.865 44 S HN 0.580 nan 8.310 nan 0.000 0.498 45 Q N 3.067 122.852 119.800 -0.024 0.000 2.172 45 Q HA 0.287 4.626 4.340 -0.000 0.000 0.217 45 Q C -0.236 175.752 176.000 -0.021 0.000 0.832 45 Q CA -0.253 55.537 55.803 -0.023 0.000 1.010 45 Q CB 0.133 28.859 28.738 -0.019 0.000 1.133 45 Q HN 0.762 nan 8.270 nan 0.000 0.489 46 N N 0.575 119.262 118.700 -0.022 0.000 2.726 46 N HA 0.275 5.015 4.740 -0.000 0.000 0.253 46 N C -1.288 174.209 175.510 -0.022 0.000 1.530 46 N CA -0.148 52.890 53.050 -0.020 0.000 0.772 46 N CB 0.154 38.630 38.487 -0.018 0.000 1.220 46 N HN 0.246 nan 8.380 nan 0.000 0.508 47 I N 2.527 123.083 120.570 -0.024 0.000 2.363 47 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 47 I C 0.129 176.235 176.117 -0.018 0.000 1.075 47 I CA -0.112 61.173 61.300 -0.025 0.000 1.333 47 I CB 0.481 38.463 38.000 -0.031 0.000 1.415 47 I HN 0.188 nan 8.210 nan 0.000 0.502 48 L N 7.626 128.840 121.223 -0.015 0.000 2.304 48 L HA 0.555 4.895 4.340 -0.000 0.000 0.268 48 L C -2.087 174.783 176.870 0.001 0.000 1.010 48 L CA -2.044 52.793 54.840 -0.006 0.000 0.813 48 L CB 0.967 43.023 42.059 -0.006 0.000 1.315 48 L HN 0.327 nan 8.230 nan 0.000 0.445 49 P HA 0.023 nan 4.420 nan 0.000 0.261 49 P C -0.820 176.498 177.300 0.029 0.000 1.183 49 P CA 0.050 63.171 63.100 0.035 0.000 0.761 49 P CB 0.193 31.925 31.700 0.054 0.000 0.785 50 T N 4.412 118.983 114.554 0.028 0.000 2.853 50 T HA 0.190 4.540 4.350 -0.000 0.000 0.298 50 T C 0.687 175.366 174.700 -0.036 0.000 0.978 50 T CA 0.089 62.185 62.100 -0.007 0.000 1.152 50 T CB -0.115 68.756 68.868 0.005 0.000 0.914 50 T HN 0.212 nan 8.240 nan 0.000 0.539 51 I N 3.687 124.181 120.570 -0.127 0.000 2.297 51 I HA 0.405 4.574 4.170 -0.000 0.000 0.291 51 I C 1.434 177.252 176.117 -0.499 0.000 1.033 51 I CA -0.077 61.040 61.300 -0.305 0.000 1.253 51 I CB 0.290 38.191 38.000 -0.164 0.000 1.396 51 I HN 0.933 nan 8.210 nan 0.000 0.476 52 G N 7.079 115.305 108.800 -0.956 0.000 3.274 52 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.313 52 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.313 52 G C -0.157 174.763 174.900 0.033 0.000 1.295 52 G CA 0.786 45.598 45.100 -0.479 0.000 1.004 52 G HN 0.832 nan 8.290 nan 0.000 0.614 53 F N -0.823 119.033 119.950 -0.157 0.000 2.693 53 F HA 0.844 5.371 4.527 -0.001 0.000 0.309 53 F C -0.548 175.178 175.800 -0.123 0.000 1.129 53 F CA -0.484 57.449 58.000 -0.111 0.000 0.948 53 F CB 1.191 40.123 39.000 -0.113 0.000 1.315 53 F HN 0.618 nan 8.300 nan 0.000 0.447 54 S N 1.514 117.116 115.700 -0.163 0.000 2.568 54 S HA 0.753 5.223 4.470 -0.000 0.000 0.293 54 S C -0.897 173.620 174.600 -0.137 0.000 1.089 54 S CA -0.762 57.273 58.200 -0.274 0.000 0.945 54 S CB 1.850 64.941 63.200 -0.181 0.000 1.077 54 S HN 0.618 nan 8.310 nan 0.000 0.485 55 I N 2.476 122.911 120.570 -0.224 0.000 2.353 55 I HA 0.412 4.582 4.170 -0.000 0.000 0.293 55 I C -0.171 175.839 176.117 -0.179 0.000 0.992 55 I CA -0.350 60.787 61.300 -0.272 0.000 1.268 55 I CB 0.999 38.757 38.000 -0.404 0.000 1.387 55 I HN 0.415 nan 8.210 nan 0.000 0.478 56 E N 6.040 126.161 120.200 -0.132 0.000 2.312 56 E HA 0.568 4.918 4.350 -0.000 0.000 0.267 56 E C -1.139 175.456 176.600 -0.010 0.000 0.894 56 E CA -0.986 55.388 56.400 -0.045 0.000 0.773 56 E CB 2.698 32.403 29.700 0.008 0.000 1.241 56 E HN 0.396 nan 8.360 nan 0.000 0.432 57 K N 1.310 121.731 120.400 0.035 0.000 2.378 57 K HA 0.581 4.901 4.320 -0.000 0.000 0.252 57 K C -0.839 175.861 176.600 0.168 0.000 0.931 57 K CA -0.668 55.643 56.287 0.040 0.000 0.794 57 K CB 1.590 34.079 32.500 -0.018 0.000 1.181 57 K HN 0.450 nan 8.250 nan 0.000 0.425 58 F N -0.865 119.135 119.950 0.083 0.000 2.662 58 F HA 0.618 5.145 4.527 -0.000 0.000 0.312 58 F C -1.426 174.486 175.800 0.187 0.000 1.113 58 F CA -1.181 56.874 58.000 0.092 0.000 0.951 58 F CB 1.449 40.478 39.000 0.049 0.000 1.344 58 F HN 0.136 nan 8.300 nan 0.000 0.462 59 K N 1.707 122.278 120.400 0.285 0.000 2.324 59 K HA 0.574 4.893 4.320 -0.000 0.000 0.253 59 K C -0.506 176.324 176.600 0.384 0.000 0.932 59 K CA -0.823 55.586 56.287 0.204 0.000 0.799 59 K CB 2.245 34.810 32.500 0.108 0.000 1.154 59 K HN 0.898 nan 8.250 nan 0.000 0.425 60 S N 0.755 116.691 115.700 0.392 0.000 2.552 60 S HA 0.295 4.765 4.470 -0.000 0.000 0.271 60 S C 1.667 176.384 174.600 0.194 0.000 1.168 60 S CA 0.084 58.502 58.200 0.363 0.000 1.026 60 S CB 0.354 63.847 63.200 0.489 0.000 1.120 60 S HN 0.714 nan 8.310 nan 0.000 0.514 61 S N 0.855 116.647 115.700 0.153 0.000 2.354 61 S HA -0.069 4.401 4.470 -0.000 0.000 0.219 61 S C 2.040 176.676 174.600 0.060 0.000 1.035 61 S CA 2.175 60.429 58.200 0.091 0.000 1.037 61 S CB -1.307 61.938 63.200 0.074 0.000 0.956 61 S HN 0.675 nan 8.310 nan 0.000 0.428 62 S N -0.013 115.715 115.700 0.048 0.000 2.456 62 S HA 0.395 4.864 4.470 -0.000 0.000 0.224 62 S C 0.509 175.086 174.600 -0.039 0.000 1.035 62 S CA -0.116 58.086 58.200 0.003 0.000 0.940 62 S CB 0.018 63.213 63.200 -0.009 0.000 0.799 62 S HN 0.433 nan 8.310 nan 0.000 0.508 63 L N 0.708 121.899 121.223 -0.054 0.000 2.334 63 L HA 0.568 4.908 4.340 -0.000 0.000 0.270 63 L C -0.013 176.689 176.870 -0.280 0.000 1.018 63 L CA -0.525 54.171 54.840 -0.240 0.000 0.811 63 L CB 1.644 43.418 42.059 -0.475 0.000 1.271 63 L HN -0.032 nan 8.230 nan 0.000 0.443 64 S N 0.809 116.276 115.700 -0.388 0.000 2.437 64 S HA 0.669 5.138 4.470 -0.000 0.000 0.305 64 S C -1.005 173.284 174.600 -0.518 0.000 1.109 64 S CA -0.427 57.587 58.200 -0.311 0.000 1.099 64 S CB 0.288 63.386 63.200 -0.169 0.000 1.004 64 S HN 0.303 nan 8.310 nan 0.000 0.475 65 F N 2.259 121.968 119.950 -0.401 0.000 2.482 65 F HA 0.410 4.937 4.527 -0.000 0.000 0.331 65 F C 0.698 176.292 175.800 -0.342 0.000 1.115 65 F CA -0.564 57.159 58.000 -0.462 0.000 0.955 65 F CB 2.327 40.703 39.000 -1.039 0.000 1.136 65 F HN 0.308 nan 8.300 nan 0.000 0.452 66 T N 3.535 118.068 114.554 -0.035 0.000 2.770 66 T HA 0.545 4.895 4.350 -0.000 0.000 0.283 66 T C -0.729 173.948 174.700 -0.040 0.000 0.988 66 T CA -0.547 61.474 62.100 -0.132 0.000 0.957 66 T CB 1.138 69.795 68.868 -0.351 0.000 0.930 66 T HN 0.227 nan 8.240 nan 0.000 0.443 67 V N 4.413 124.303 119.914 -0.040 0.000 2.384 67 V HA 0.434 4.553 4.120 -0.000 0.000 0.287 67 V C -0.605 175.451 176.094 -0.064 0.000 1.020 67 V CA -0.955 61.388 62.300 0.071 0.000 0.850 67 V CB 0.948 32.863 31.823 0.153 0.000 0.987 67 V HN 0.798 nan 8.190 nan 0.000 0.436 68 F N 2.935 122.871 119.950 -0.024 0.000 2.464 68 F HA 0.267 4.793 4.527 -0.000 0.000 0.353 68 F C 0.702 176.468 175.800 -0.057 0.000 1.191 68 F CA -0.456 57.507 58.000 -0.062 0.000 1.147 68 F CB 0.258 39.130 39.000 -0.213 0.000 1.294 68 F HN 0.483 nan 8.300 nan 0.000 0.583 69 D N 4.909 125.360 120.400 0.085 0.000 2.422 69 D HA 0.147 4.787 4.640 -0.000 0.000 0.227 69 D C -0.221 176.124 176.300 0.076 0.000 1.190 69 D CA -0.356 53.667 54.000 0.039 0.000 0.905 69 D CB 0.383 41.187 40.800 0.006 0.000 1.034 69 D HN 0.114 nan 8.370 nan 0.000 0.507 70 M N 1.470 121.087 119.600 0.027 0.000 2.274 70 M HA 0.163 4.642 4.480 -0.000 0.000 0.344 70 M C 0.760 177.163 176.300 0.171 0.000 1.161 70 M CA -0.575 54.791 55.300 0.110 0.000 1.126 70 M CB 0.878 33.456 32.600 -0.037 0.000 1.522 70 M HN 0.229 nan 8.290 nan 0.000 0.461 71 S N 0.806 116.654 115.700 0.247 0.000 2.549 71 S HA 0.277 4.747 4.470 -0.000 0.000 0.286 71 S C 1.193 176.065 174.600 0.454 0.000 1.314 71 S CA 0.140 58.505 58.200 0.276 0.000 1.062 71 S CB 0.288 63.651 63.200 0.271 0.000 0.865 71 S HN 0.843 nan 8.310 nan 0.000 0.498 72 G N 3.429 112.437 108.800 0.346 0.000 3.088 72 G HA2 0.124 4.084 3.960 -0.000 0.000 0.217 72 G HA3 0.124 4.084 3.960 -0.000 0.000 0.217 72 G C 0.327 175.347 174.900 0.200 0.000 1.159 72 G CA -0.235 45.098 45.100 0.389 0.000 0.760 72 G HN 0.715 nan 8.290 nan 0.000 0.550 73 Q N -0.035 119.874 119.800 0.182 0.000 2.361 73 Q HA 0.271 4.611 4.340 -0.000 0.000 0.276 73 Q C 1.739 177.723 176.000 -0.028 0.000 1.022 73 Q CA 0.099 55.952 55.803 0.083 0.000 0.898 73 Q CB 1.289 30.098 28.738 0.117 0.000 1.246 73 Q HN 0.208 nan 8.270 nan 0.000 0.410 74 G N 2.285 111.034 108.800 -0.085 0.000 2.469 74 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 74 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 74 G C 1.290 176.076 174.900 -0.191 0.000 1.136 74 G CA 0.789 45.803 45.100 -0.142 0.000 0.759 74 G HN 0.687 nan 8.290 nan 0.000 0.562 75 R N -0.747 119.597 120.500 -0.260 0.000 2.127 75 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 75 R C 1.268 177.301 176.300 -0.446 0.000 1.134 75 R CA 1.303 57.146 56.100 -0.429 0.000 0.975 75 R CB -0.250 29.641 30.300 -0.681 0.000 0.865 75 R HN 0.560 nan 8.270 nan 0.000 0.447 76 Y N -1.870 118.401 120.300 -0.047 0.000 2.557 76 Y HA 0.276 4.826 4.550 -0.000 0.000 0.247 76 Y C 1.769 177.598 175.900 -0.119 0.000 1.164 76 Y CA -0.601 57.487 58.100 -0.020 0.000 1.218 76 Y CB 0.520 39.021 38.460 0.069 0.000 1.210 76 Y HN -0.077 nan 8.280 nan 0.000 0.529 77 R N 1.526 121.909 120.500 -0.195 0.000 2.148 77 R HA -0.133 4.207 4.340 -0.000 0.000 0.223 77 R C 2.094 178.094 176.300 -0.498 0.000 1.088 77 R CA 1.239 56.947 56.100 -0.653 0.000 0.985 77 R CB -0.080 29.745 30.300 -0.791 0.000 0.880 77 R HN 0.491 nan 8.270 nan 0.000 0.451 78 N N 1.018 119.563 118.700 -0.258 0.000 2.192 78 N HA -0.229 4.511 4.740 -0.000 0.000 0.188 78 N C 1.543 176.834 175.510 -0.366 0.000 1.013 78 N CA 1.365 54.285 53.050 -0.215 0.000 0.863 78 N CB -0.447 37.978 38.487 -0.104 0.000 0.990 78 N HN 0.311 nan 8.380 nan 0.000 0.430 79 L N -1.487 119.578 121.223 -0.264 0.000 2.291 79 L HA -0.027 4.312 4.340 -0.000 0.000 0.214 79 L C 2.249 179.031 176.870 -0.146 0.000 1.120 79 L CA 0.487 55.122 54.840 -0.341 0.000 0.799 79 L CB -0.486 41.629 42.059 0.094 0.000 0.925 79 L HN 0.082 nan 8.230 nan 0.000 0.446 80 W N 1.606 122.750 121.300 -0.260 0.000 2.317 80 W HA -0.265 4.395 4.660 0.000 0.000 0.318 80 W C 2.658 178.788 176.519 -0.647 0.000 1.227 80 W CA 1.618 58.835 57.345 -0.214 0.000 1.269 80 W CB -0.993 28.438 29.460 -0.048 0.000 1.155 80 W HN 0.406 nan 8.180 nan 0.000 0.484 81 E N -1.283 118.436 120.200 -0.803 0.000 2.204 81 E HA -0.235 4.114 4.350 -0.000 0.000 0.195 81 E C 1.578 177.822 176.600 -0.593 0.000 0.990 81 E CA 1.823 57.381 56.400 -1.403 0.000 0.821 81 E CB -1.211 28.012 29.700 -0.795 0.000 0.750 81 E HN 0.464 nan 8.360 nan 0.000 0.477 82 H N -0.897 117.923 119.070 -0.416 0.000 2.489 82 H HA -0.140 4.416 4.556 -0.000 0.000 0.295 82 H C 0.466 175.306 175.328 -0.814 0.000 1.082 82 H CA 1.126 56.844 56.048 -0.550 0.000 1.295 82 H CB -0.022 29.363 29.762 -0.628 0.000 1.380 82 H HN 0.325 nan 8.280 nan 0.000 0.548 83 Y N -2.030 118.157 120.300 -0.189 0.000 2.612 83 Y HA 0.062 4.612 4.550 -0.000 0.000 0.250 83 Y C 0.809 176.655 175.900 -0.090 0.000 1.175 83 Y CA -0.597 57.342 58.100 -0.269 0.000 1.205 83 Y CB 0.248 38.379 38.460 -0.550 0.000 1.201 83 Y HN 0.143 nan 8.280 nan 0.000 0.532 84 Y N 0.792 121.032 120.300 -0.101 0.000 2.352 84 Y HA -0.131 4.418 4.550 -0.000 0.000 0.292 84 Y C 1.864 177.726 175.900 -0.063 0.000 1.136 84 Y CA 0.557 58.595 58.100 -0.102 0.000 1.227 84 Y CB -0.218 38.131 38.460 -0.185 0.000 0.991 84 Y HN 0.167 nan 8.280 nan 0.000 0.545 85 K N -0.176 120.281 120.400 0.094 0.000 2.137 85 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 85 K C 1.759 178.368 176.600 0.015 0.000 1.052 85 K CA 1.022 57.338 56.287 0.048 0.000 0.961 85 K CB -0.002 32.516 32.500 0.029 0.000 0.741 85 K HN 0.158 nan 8.250 nan 0.000 0.452 86 E N 0.524 120.713 120.200 -0.018 0.000 2.265 86 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 86 E C 0.695 177.310 176.600 0.025 0.000 0.996 86 E CA 0.626 57.021 56.400 -0.009 0.000 0.832 86 E CB -0.037 29.617 29.700 -0.077 0.000 0.756 86 E HN 0.247 nan 8.360 nan 0.000 0.491 87 G N 0.768 109.571 108.800 0.005 0.000 2.356 87 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.273 87 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.273 87 G C 0.040 174.969 174.900 0.049 0.000 1.213 87 G CA -0.336 44.787 45.100 0.037 0.000 0.955 87 G HN 0.149 nan 8.290 nan 0.000 0.454 88 Q N 0.756 120.609 119.800 0.087 0.000 2.392 88 Q HA 0.414 4.754 4.340 -0.000 0.000 0.203 88 Q C 0.823 176.867 176.000 0.074 0.000 0.917 88 Q CA 0.619 56.460 55.803 0.064 0.000 0.939 88 Q CB 0.648 29.421 28.738 0.059 0.000 1.063 88 Q HN 0.677 nan 8.270 nan 0.000 0.516 89 A N 0.516 123.392 122.820 0.093 0.000 2.586 89 A HA 0.644 4.964 4.320 -0.000 0.000 0.291 89 A C -1.780 175.846 177.584 0.070 0.000 1.062 89 A CA -0.716 51.379 52.037 0.097 0.000 0.666 89 A CB 1.018 20.109 19.000 0.152 0.000 1.281 89 A HN 0.143 nan 8.150 nan 0.000 0.421 90 I N 0.770 121.365 120.570 0.042 0.000 2.545 90 I HA 0.475 4.645 4.170 -0.000 0.000 0.292 90 I C -0.920 175.181 176.117 -0.027 0.000 1.040 90 I CA -0.455 60.833 61.300 -0.020 0.000 1.068 90 I CB 2.026 39.977 38.000 -0.082 0.000 1.251 90 I HN 0.502 nan 8.210 nan 0.000 0.424 91 I N 5.675 126.226 120.570 -0.032 0.000 2.330 91 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 91 I C -1.057 175.009 176.117 -0.084 0.000 1.001 91 I CA -0.392 60.887 61.300 -0.035 0.000 1.193 91 I CB 1.148 39.185 38.000 0.062 0.000 1.345 91 I HN 0.372 nan 8.210 nan 0.000 0.461 92 F N 7.574 127.348 119.950 -0.294 0.000 2.402 92 F HA 0.548 5.074 4.527 -0.000 0.000 0.355 92 F C -0.493 175.295 175.800 -0.019 0.000 1.123 92 F CA -0.581 57.265 58.000 -0.258 0.000 1.021 92 F CB 1.151 39.833 39.000 -0.529 0.000 1.160 92 F HN 0.021 nan 8.300 nan 0.000 0.451 93 V N 7.221 127.077 119.914 -0.097 0.000 2.483 93 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 93 V C -0.310 175.865 176.094 0.135 0.000 1.035 93 V CA -0.677 61.688 62.300 0.107 0.000 0.896 93 V CB 1.665 33.506 31.823 0.029 0.000 0.986 93 V HN 0.516 nan 8.190 nan 0.000 0.447 94 I N 2.913 123.622 120.570 0.231 0.000 2.545 94 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 94 I C -0.295 175.901 176.117 0.131 0.000 1.040 94 I CA -0.355 61.071 61.300 0.209 0.000 1.068 94 I CB 1.920 40.067 38.000 0.246 0.000 1.251 94 I HN 0.517 nan 8.210 nan 0.000 0.424 95 D N 3.623 124.081 120.400 0.097 0.000 2.344 95 D HA 0.105 4.745 4.640 -0.000 0.000 0.253 95 D C 0.866 177.203 176.300 0.061 0.000 1.255 95 D CA 0.521 54.560 54.000 0.065 0.000 0.894 95 D CB 1.009 41.840 40.800 0.050 0.000 1.067 95 D HN 0.454 nan 8.370 nan 0.000 0.492 96 S N 1.746 117.479 115.700 0.055 0.000 2.442 96 S HA -0.150 4.320 4.470 -0.000 0.000 0.236 96 S C 1.756 176.373 174.600 0.029 0.000 1.007 96 S CA 1.182 59.408 58.200 0.043 0.000 0.965 96 S CB -0.009 63.214 63.200 0.040 0.000 0.773 96 S HN 0.655 nan 8.310 nan 0.000 0.504 97 S N 0.080 115.795 115.700 0.026 0.000 2.593 97 S HA 0.118 4.588 4.470 -0.000 0.000 0.217 97 S C 0.095 174.707 174.600 0.019 0.000 0.966 97 S CA -0.146 58.065 58.200 0.018 0.000 0.914 97 S CB 0.108 63.317 63.200 0.015 0.000 0.776 97 S HN 0.222 nan 8.310 nan 0.000 0.523 98 D N 1.277 121.692 120.400 0.025 0.000 2.412 98 D HA 0.308 4.948 4.640 -0.000 0.000 0.276 98 D C 0.838 177.154 176.300 0.025 0.000 1.196 98 D CA -0.450 53.565 54.000 0.025 0.000 0.905 98 D CB 0.770 41.589 40.800 0.031 0.000 1.081 98 D HN 0.163 nan 8.370 nan 0.000 0.502 99 R N 1.875 122.385 120.500 0.017 0.000 2.091 99 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 99 R C 1.825 178.133 176.300 0.014 0.000 1.136 99 R CA 1.090 57.197 56.100 0.013 0.000 0.959 99 R CB 0.081 30.384 30.300 0.006 0.000 0.856 99 R HN 0.340 nan 8.270 nan 0.000 0.437 100 L N 1.145 122.376 121.223 0.015 0.000 2.005 100 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 100 L C 2.006 178.889 176.870 0.022 0.000 1.072 100 L CA 1.789 56.637 54.840 0.014 0.000 0.744 100 L CB -0.389 41.677 42.059 0.012 0.000 0.895 100 L HN 0.067 nan 8.230 nan 0.000 0.433 101 R N -1.164 119.354 120.500 0.029 0.000 2.237 101 R HA -0.087 4.253 4.340 -0.000 0.000 0.219 101 R C 2.141 178.475 176.300 0.058 0.000 1.080 101 R CA 1.213 57.338 56.100 0.042 0.000 0.995 101 R CB -0.394 29.934 30.300 0.047 0.000 0.875 101 R HN 0.435 nan 8.270 nan 0.000 0.462 102 M N 0.110 119.740 119.600 0.050 0.000 2.267 102 M HA -0.161 4.318 4.480 -0.000 0.000 0.263 102 M C 1.955 178.279 176.300 0.040 0.000 1.063 102 M CA 1.243 56.575 55.300 0.053 0.000 1.090 102 M CB 0.045 32.663 32.600 0.030 0.000 1.392 102 M HN -0.020 nan 8.290 nan 0.000 0.422 103 V N -0.930 119.001 119.914 0.028 0.000 2.358 103 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 103 V C 2.151 178.264 176.094 0.032 0.000 1.047 103 V CA 1.400 63.711 62.300 0.019 0.000 1.035 103 V CB -0.504 31.326 31.823 0.011 0.000 0.658 103 V HN 0.276 nan 8.190 nan 0.000 0.452 104 V N 0.342 120.284 119.914 0.045 0.000 2.379 104 V HA -0.171 3.948 4.120 -0.000 0.000 0.245 104 V C 2.726 178.881 176.094 0.101 0.000 1.044 104 V CA 1.733 64.067 62.300 0.056 0.000 1.036 104 V CB -1.125 30.726 31.823 0.047 0.000 0.664 104 V HN 0.528 nan 8.190 nan 0.000 0.453 105 A N 0.002 122.905 122.820 0.138 0.000 1.908 105 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 105 A C 2.346 180.047 177.584 0.196 0.000 1.181 105 A CA 2.381 54.564 52.037 0.243 0.000 0.627 105 A CB -0.529 18.630 19.000 0.266 0.000 0.818 105 A HN 0.523 nan 8.150 nan 0.000 0.445 106 K N -0.550 119.900 120.400 0.084 0.000 2.057 106 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 106 K C 2.069 178.682 176.600 0.022 0.000 1.049 106 K CA 1.794 58.086 56.287 0.009 0.000 0.931 106 K CB -0.126 32.358 32.500 -0.026 0.000 0.714 106 K HN 0.438 nan 8.250 nan 0.000 0.440 107 E N 1.025 121.253 120.200 0.046 0.000 2.051 107 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 107 E C 1.736 178.386 176.600 0.083 0.000 0.991 107 E CA 1.609 58.036 56.400 0.045 0.000 0.799 107 E CB -0.023 29.698 29.700 0.036 0.000 0.748 107 E HN 0.249 nan 8.360 nan 0.000 0.449 108 E N 0.047 120.333 120.200 0.143 0.000 2.110 108 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 108 E C 2.112 178.889 176.600 0.295 0.000 0.988 108 E CA 0.800 57.342 56.400 0.236 0.000 0.804 108 E CB -0.458 29.443 29.700 0.335 0.000 0.745 108 E HN 0.287 nan 8.360 nan 0.000 0.458 109 L N 1.876 123.209 121.223 0.183 0.000 2.046 109 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 109 L C 1.472 178.329 176.870 -0.021 0.000 1.077 109 L CA 1.884 56.693 54.840 -0.051 0.000 0.747 109 L CB -0.498 41.368 42.059 -0.320 0.000 0.896 109 L HN -0.098 nan 8.230 nan 0.000 0.432 110 D N -1.157 119.241 120.400 -0.004 0.000 2.144 110 D HA -0.145 4.494 4.640 -0.000 0.000 0.199 110 D C 2.046 178.373 176.300 0.044 0.000 0.984 110 D CA 1.726 55.724 54.000 -0.004 0.000 0.834 110 D CB -0.211 40.582 40.800 -0.011 0.000 0.955 110 D HN 0.372 nan 8.370 nan 0.000 0.465 111 T N 1.218 115.827 114.554 0.092 0.000 2.821 111 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 111 T C 1.919 176.746 174.700 0.210 0.000 1.046 111 T CA 0.441 62.624 62.100 0.138 0.000 1.139 111 T CB -0.235 68.722 68.868 0.149 0.000 0.871 111 T HN 0.054 nan 8.240 nan 0.000 0.454 112 L N 1.211 122.569 121.223 0.225 0.000 1.994 112 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 112 L C 2.146 179.048 176.870 0.054 0.000 1.071 112 L CA 1.702 56.652 54.840 0.183 0.000 0.745 112 L CB -0.819 41.342 42.059 0.170 0.000 0.892 112 L HN 0.213 nan 8.230 nan 0.000 0.431 113 L N -0.009 121.223 121.223 0.015 0.000 2.131 113 L HA -0.181 4.158 4.340 -0.000 0.000 0.210 113 L C 1.530 178.394 176.870 -0.010 0.000 1.092 113 L CA 1.094 55.920 54.840 -0.024 0.000 0.759 113 L CB -0.595 41.439 42.059 -0.041 0.000 0.903 113 L HN 0.441 nan 8.230 nan 0.000 0.435 114 N N -1.942 116.772 118.700 0.024 0.000 2.268 114 N HA -0.030 4.709 4.740 -0.000 0.000 0.204 114 N C 0.315 175.841 175.510 0.026 0.000 1.124 114 N CA 0.087 53.137 53.050 0.001 0.000 0.838 114 N CB 0.017 38.506 38.487 0.003 0.000 0.994 114 N HN 0.300 nan 8.380 nan 0.000 0.489 115 H N 2.149 121.227 119.070 0.013 0.000 2.764 115 H HA 0.066 4.622 4.556 -0.000 0.000 0.341 115 H C -1.437 173.899 175.328 0.013 0.000 1.072 115 H CA -0.999 55.095 56.048 0.077 0.000 1.444 115 H CB 1.711 31.617 29.762 0.239 0.000 1.458 115 H HN -0.082 nan 8.280 nan 0.000 0.572 116 P HA -0.185 nan 4.420 nan 0.000 0.215 116 P C 0.698 178.074 177.300 0.126 0.000 1.163 116 P CA 1.532 64.599 63.100 -0.055 0.000 0.894 116 P CB 0.274 31.913 31.700 -0.102 0.000 0.791 117 D N -1.932 118.690 120.400 0.369 0.000 2.392 117 D HA -0.047 4.593 4.640 -0.000 0.000 0.228 117 D C 1.487 177.901 176.300 0.189 0.000 1.003 117 D CA 0.691 54.873 54.000 0.304 0.000 0.917 117 D CB -0.127 40.890 40.800 0.363 0.000 0.890 117 D HN 0.206 nan 8.370 nan 0.000 0.532 118 I N -0.023 120.636 120.570 0.149 0.000 3.673 118 I HA -0.048 4.121 4.170 -0.000 0.000 0.281 118 I C 2.559 178.652 176.117 -0.040 0.000 1.182 118 I CA 0.509 61.805 61.300 -0.006 0.000 1.391 118 I CB -0.917 37.016 38.000 -0.112 0.000 1.383 118 I HN -0.087 nan 8.210 nan 0.000 0.456 119 K N 0.632 120.966 120.400 -0.110 0.000 2.160 119 K HA -0.173 4.146 4.320 -0.000 0.000 0.206 119 K C 1.443 177.899 176.600 -0.241 0.000 1.047 119 K CA 1.916 58.060 56.287 -0.240 0.000 0.930 119 K CB -1.476 30.767 32.500 -0.428 0.000 0.720 119 K HN 0.651 nan 8.250 nan 0.000 0.450 120 H N -0.699 118.397 119.070 0.045 0.000 2.487 120 H HA 0.305 4.861 4.556 -0.000 0.000 0.290 120 H C -0.083 175.265 175.328 0.034 0.000 1.081 120 H CA -0.592 55.477 56.048 0.036 0.000 1.116 120 H CB 0.423 30.203 29.762 0.032 0.000 1.560 120 H HN 0.305 nan 8.280 nan 0.000 0.548 121 R N 0.350 120.911 120.500 0.101 0.000 2.807 121 R HA 0.462 4.802 4.340 -0.000 0.000 0.276 121 R C -0.222 176.114 176.300 0.059 0.000 0.979 121 R CA -0.959 55.185 56.100 0.073 0.000 0.928 121 R CB 1.875 32.208 30.300 0.054 0.000 1.191 121 R HN 0.157 nan 8.270 nan 0.000 0.471 122 R N 1.976 122.509 120.500 0.056 0.000 3.534 122 R HA 0.208 4.548 4.340 -0.000 0.000 0.312 122 R C 0.193 176.528 176.300 0.058 0.000 1.419 122 R CA -0.231 55.906 56.100 0.062 0.000 1.262 122 R CB -0.572 29.761 30.300 0.056 0.000 1.437 122 R HN 0.520 nan 8.270 nan 0.000 0.627 123 I N -1.310 119.291 120.570 0.052 0.000 2.575 123 I HA 0.342 4.512 4.170 -0.000 0.000 0.285 123 I C -2.225 173.949 176.117 0.094 0.000 1.085 123 I CA -2.427 58.904 61.300 0.052 0.000 1.403 123 I CB 0.377 38.394 38.000 0.028 0.000 1.409 123 I HN -0.046 nan 8.210 nan 0.000 0.557 124 P HA 0.354 nan 4.420 nan 0.000 0.279 124 P C -0.793 176.660 177.300 0.255 0.000 1.239 124 P CA -0.019 63.216 63.100 0.224 0.000 0.789 124 P CB 1.130 32.885 31.700 0.092 0.000 0.933 125 I N 3.477 124.246 120.570 0.332 0.000 2.382 125 I HA 0.232 4.401 4.170 -0.000 0.000 0.285 125 I C 0.020 176.170 176.117 0.054 0.000 1.007 125 I CA -1.083 60.264 61.300 0.078 0.000 1.142 125 I CB 1.598 39.523 38.000 -0.125 0.000 1.289 125 I HN 0.154 nan 8.210 nan 0.000 0.453 126 L N 7.644 128.861 121.223 -0.011 0.000 2.265 126 L HA 0.503 4.842 4.340 -0.000 0.000 0.288 126 L C -1.151 175.501 176.870 -0.364 0.000 1.058 126 L CA 0.338 55.085 54.840 -0.155 0.000 0.809 126 L CB 0.277 42.314 42.059 -0.036 0.000 1.179 126 L HN 0.229 nan 8.230 nan 0.000 0.429 127 F N 5.350 125.174 119.950 -0.211 0.000 2.420 127 F HA 0.446 4.973 4.527 -0.000 0.000 0.342 127 F C -0.275 175.362 175.800 -0.272 0.000 1.113 127 F CA -0.006 57.921 58.000 -0.122 0.000 1.059 127 F CB 1.037 39.995 39.000 -0.069 0.000 1.128 127 F HN 0.294 nan 8.300 nan 0.000 0.475 128 F N 2.070 122.147 119.950 0.211 0.000 2.402 128 F HA 0.508 5.035 4.527 -0.000 0.000 0.355 128 F C 0.268 176.141 175.800 0.121 0.000 1.123 128 F CA -0.948 57.122 58.000 0.117 0.000 1.021 128 F CB 1.499 40.531 39.000 0.053 0.000 1.160 128 F HN 0.539 nan 8.300 nan 0.000 0.451 129 A N 4.081 127.070 122.820 0.281 0.000 3.004 129 A HA 0.209 4.529 4.320 -0.000 0.000 0.286 129 A C 0.002 177.672 177.584 0.144 0.000 1.632 129 A CA -0.375 51.763 52.037 0.169 0.000 1.339 129 A CB -0.719 18.338 19.000 0.096 0.000 1.136 129 A HN 0.718 nan 8.150 nan 0.000 0.577 130 N N 1.146 119.927 118.700 0.134 0.000 2.381 130 N HA 0.196 4.936 4.740 -0.000 0.000 0.254 130 N C 0.177 175.708 175.510 0.034 0.000 1.264 130 N CA 0.172 53.257 53.050 0.058 0.000 0.942 130 N CB 0.197 38.696 38.487 0.021 0.000 1.190 130 N HN 0.485 nan 8.380 nan 0.000 0.495 131 K N 0.115 120.517 120.400 0.003 0.000 3.167 131 K HA -0.187 4.133 4.320 -0.000 0.000 0.272 131 K C 0.947 177.552 176.600 0.008 0.000 1.137 131 K CA 0.819 57.107 56.287 0.001 0.000 0.800 131 K CB -1.798 30.706 32.500 0.007 0.000 1.253 131 K HN 0.718 nan 8.250 nan 0.000 0.497 132 M N -0.593 119.014 119.600 0.010 0.000 2.358 132 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 132 M C 1.386 177.690 176.300 0.006 0.000 1.064 132 M CA 2.236 57.544 55.300 0.014 0.000 1.093 132 M CB -0.294 32.317 32.600 0.019 0.000 1.401 132 M HN 0.176 nan 8.290 nan 0.000 0.440 133 D N 1.297 121.697 120.400 -0.000 0.000 2.348 133 D HA 0.022 4.662 4.640 -0.000 0.000 0.216 133 D C 0.869 177.168 176.300 -0.001 0.000 0.970 133 D CA 0.363 54.361 54.000 -0.003 0.000 0.889 133 D CB -0.238 40.557 40.800 -0.008 0.000 0.912 133 D HN 0.450 nan 8.370 nan 0.000 0.524 134 L N -0.262 120.961 121.223 0.001 0.000 2.456 134 L HA 0.362 4.702 4.340 -0.000 0.000 0.257 134 L C 2.413 179.285 176.870 0.003 0.000 1.162 134 L CA -0.270 54.571 54.840 0.002 0.000 0.808 134 L CB 0.882 42.943 42.059 0.003 0.000 1.136 134 L HN -0.078 nan 8.230 nan 0.000 0.466 135 R N 0.511 121.012 120.500 0.003 0.000 2.083 135 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 135 R C 1.237 177.539 176.300 0.004 0.000 1.137 135 R CA 2.120 58.221 56.100 0.003 0.000 0.951 135 R CB -1.139 29.163 30.300 0.002 0.000 0.851 135 R HN 0.757 nan 8.270 nan 0.000 0.434 136 D N -0.002 120.401 120.400 0.005 0.000 2.340 136 D HA 0.230 4.870 4.640 -0.000 0.000 0.220 136 D C 0.290 176.594 176.300 0.007 0.000 1.039 136 D CA 0.667 54.670 54.000 0.006 0.000 0.866 136 D CB -0.112 40.692 40.800 0.006 0.000 0.913 136 D HN 0.648 nan 8.370 nan 0.000 0.523 137 A N 1.189 124.014 122.820 0.008 0.000 2.566 137 A HA 0.222 4.542 4.320 -0.000 0.000 0.245 137 A C 0.773 178.363 177.584 0.009 0.000 1.056 137 A CA -0.101 51.943 52.037 0.011 0.000 0.757 137 A CB 0.125 19.131 19.000 0.012 0.000 0.979 137 A HN 0.089 nan 8.150 nan 0.000 0.508 138 V N 1.578 121.497 119.914 0.009 0.000 2.973 138 V HA 0.800 4.919 4.120 -0.000 0.000 0.314 138 V C 0.589 176.686 176.094 0.006 0.000 1.066 138 V CA -0.164 62.139 62.300 0.005 0.000 1.021 138 V CB 0.994 32.817 31.823 -0.000 0.000 1.076 138 V HN 1.183 nan 8.190 nan 0.000 0.462 139 T N 0.617 115.171 114.554 0.001 0.000 2.802 139 T HA 0.189 4.539 4.350 -0.000 0.000 0.305 139 T C 1.432 176.129 174.700 -0.004 0.000 1.053 139 T CA 0.264 62.364 62.100 0.001 0.000 1.058 139 T CB 0.701 69.567 68.868 -0.004 0.000 0.988 139 T HN 1.431 nan 8.240 nan 0.000 0.539 140 S N 0.595 116.292 115.700 -0.005 0.000 2.382 140 S HA -0.140 4.329 4.470 -0.000 0.000 0.228 140 S C 2.009 176.588 174.600 -0.035 0.000 1.027 140 S CA 1.157 59.346 58.200 -0.017 0.000 0.991 140 S CB -1.155 62.030 63.200 -0.026 0.000 0.823 140 S HN 0.582 nan 8.310 nan 0.000 0.469 141 V N 2.826 122.723 119.914 -0.028 0.000 2.287 141 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 141 V C 3.264 179.339 176.094 -0.033 0.000 1.053 141 V CA 2.346 64.631 62.300 -0.025 0.000 1.027 141 V CB -1.665 30.148 31.823 -0.017 0.000 0.646 141 V HN 0.794 nan 8.190 nan 0.000 0.447 142 K N -0.228 120.155 120.400 -0.028 0.000 2.063 142 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 142 K C 2.200 178.771 176.600 -0.048 0.000 1.048 142 K CA 2.011 58.279 56.287 -0.032 0.000 0.928 142 K CB -1.297 31.191 32.500 -0.020 0.000 0.713 142 K HN 0.371 nan 8.250 nan 0.000 0.442 143 V N 0.909 120.793 119.914 -0.051 0.000 2.343 143 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 143 V C 2.740 178.746 176.094 -0.147 0.000 1.051 143 V CA 2.275 64.531 62.300 -0.074 0.000 1.036 143 V CB -0.410 31.385 31.823 -0.047 0.000 0.654 143 V HN 0.731 nan 8.190 nan 0.000 0.451 144 S N -0.834 114.771 115.700 -0.158 0.000 2.370 144 S HA -0.300 4.170 4.470 -0.000 0.000 0.226 144 S C 2.051 176.533 174.600 -0.196 0.000 1.033 144 S CA 2.122 60.183 58.200 -0.231 0.000 1.011 144 S CB -0.197 62.946 63.200 -0.096 0.000 0.852 144 S HN 0.715 nan 8.310 nan 0.000 0.457 145 Q N 0.123 119.855 119.800 -0.113 0.000 2.046 145 Q HA 0.012 4.352 4.340 -0.000 0.000 0.200 145 Q C 2.321 178.260 176.000 -0.100 0.000 0.975 145 Q CA 1.546 57.296 55.803 -0.088 0.000 0.836 145 Q CB -0.293 28.413 28.738 -0.053 0.000 0.896 145 Q HN 0.496 nan 8.270 nan 0.000 0.428 146 L N 0.215 121.381 121.223 -0.095 0.000 2.131 146 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 146 L C 1.968 178.769 176.870 -0.114 0.000 1.092 146 L CA 0.867 55.657 54.840 -0.083 0.000 0.759 146 L CB -0.112 41.911 42.059 -0.060 0.000 0.903 146 L HN 0.245 nan 8.230 nan 0.000 0.435 147 L N -1.843 119.273 121.223 -0.179 0.000 2.529 147 L HA 0.026 4.366 4.340 -0.000 0.000 0.223 147 L C 0.765 177.469 176.870 -0.278 0.000 1.113 147 L CA -0.343 54.353 54.840 -0.240 0.000 0.861 147 L CB -0.033 41.816 42.059 -0.350 0.000 1.012 147 L HN 0.307 nan 8.230 nan 0.000 0.461 148 C N 0.388 119.539 119.300 -0.249 0.000 4.300 148 C HA -0.164 4.296 4.460 -0.000 0.000 0.304 148 C C 1.990 176.764 174.990 -0.360 0.000 1.367 148 C CA -0.186 58.694 59.018 -0.231 0.000 2.032 148 C CB -2.755 24.891 27.740 -0.157 0.000 1.285 148 C HN 0.480 nan 8.230 nan 0.000 0.737 149 L N -0.054 120.828 121.223 -0.569 0.000 2.265 149 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 149 L C 2.517 178.928 176.870 -0.765 0.000 1.117 149 L CA 1.471 55.689 54.840 -1.038 0.000 0.782 149 L CB -0.343 40.664 42.059 -1.753 0.000 0.914 149 L HN 0.564 nan 8.230 nan 0.000 0.441 150 E N 0.440 120.500 120.200 -0.234 0.000 2.160 150 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 150 E C 1.549 178.181 176.600 0.053 0.000 0.991 150 E CA 0.895 57.357 56.400 0.103 0.000 0.810 150 E CB -0.320 29.433 29.700 0.087 0.000 0.742 150 E HN 0.522 nan 8.360 nan 0.000 0.466 151 N N 0.574 119.234 118.700 -0.067 0.000 2.550 151 N HA -0.024 4.716 4.740 -0.000 0.000 0.186 151 N C 0.484 175.974 175.510 -0.032 0.000 1.110 151 N CA 0.290 53.315 53.050 -0.042 0.000 0.912 151 N CB 0.001 38.446 38.487 -0.070 0.000 0.968 151 N HN 0.228 nan 8.380 nan 0.000 0.448 152 I N 1.262 121.789 120.570 -0.071 0.000 2.311 152 I HA 0.055 4.225 4.170 -0.000 0.000 0.297 152 I C 1.492 177.718 176.117 0.182 0.000 1.131 152 I CA -0.157 61.139 61.300 -0.008 0.000 1.289 152 I CB 0.546 38.438 38.000 -0.180 0.000 1.446 152 I HN 0.072 nan 8.210 nan 0.000 0.524 153 K N 3.124 123.602 120.400 0.131 0.000 2.244 153 K HA 0.089 4.409 4.320 -0.000 0.000 0.200 153 K C 1.242 177.924 176.600 0.135 0.000 1.052 153 K CA 1.118 57.488 56.287 0.139 0.000 0.980 153 K CB -0.675 31.878 32.500 0.089 0.000 0.838 153 K HN 0.688 nan 8.250 nan 0.000 0.481 154 D N 1.165 121.636 120.400 0.118 0.000 2.491 154 D HA 0.336 4.976 4.640 -0.000 0.000 0.228 154 D C 0.029 176.402 176.300 0.123 0.000 1.183 154 D CA -0.218 53.845 54.000 0.106 0.000 0.827 154 D CB -0.152 40.700 40.800 0.087 0.000 0.989 154 D HN 0.476 nan 8.370 nan 0.000 0.494 155 K N 0.689 121.196 120.400 0.177 0.000 2.525 155 K HA 0.484 4.803 4.320 -0.000 0.000 0.254 155 K C -3.056 173.732 176.600 0.314 0.000 0.934 155 K CA -1.597 54.816 56.287 0.210 0.000 0.802 155 K CB 3.054 35.670 32.500 0.194 0.000 1.295 155 K HN -0.028 nan 8.250 nan 0.000 0.433 156 P HA 0.152 nan 4.420 nan 0.000 0.276 156 P C -1.036 176.645 177.300 0.635 0.000 1.230 156 P CA -0.230 63.097 63.100 0.378 0.000 0.776 156 P CB 0.291 32.155 31.700 0.273 0.000 0.888 157 W N 2.814 124.351 121.300 0.395 0.000 3.167 157 W HA 0.591 5.251 4.660 -0.000 0.000 0.324 157 W C -2.187 174.180 176.519 -0.255 0.000 1.230 157 W CA -0.796 56.626 57.345 0.128 0.000 1.184 157 W CB 0.978 30.558 29.460 0.200 0.000 1.414 157 W HN 0.470 nan 8.180 nan 0.000 0.551 158 H N 2.170 120.912 119.070 -0.547 0.000 2.996 158 H HA 0.701 5.257 4.556 -0.000 0.000 0.368 158 H C -1.885 173.302 175.328 -0.235 0.000 1.185 158 H CA -0.639 54.903 56.048 -0.843 0.000 1.160 158 H CB 2.525 30.998 29.762 -2.149 0.000 1.820 158 H HN 0.626 nan 8.280 nan 0.000 0.547 159 I N 4.068 124.265 120.570 -0.622 0.000 2.545 159 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 159 I C -1.195 174.649 176.117 -0.454 0.000 1.040 159 I CA -0.438 60.673 61.300 -0.315 0.000 1.068 159 I CB 0.765 38.730 38.000 -0.058 0.000 1.251 159 I HN 0.675 nan 8.210 nan 0.000 0.424 160 C N 5.972 125.157 119.300 -0.191 0.000 2.507 160 C HA 0.799 5.259 4.460 -0.000 0.000 0.319 160 C C 0.512 175.586 174.990 0.140 0.000 1.208 160 C CA -0.749 58.269 59.018 0.000 0.000 1.619 160 C CB 1.113 28.954 27.740 0.169 0.000 2.230 160 C HN 0.823 nan 8.230 nan 0.000 0.492 161 A N 2.792 125.676 122.820 0.106 0.000 2.440 161 A HA 0.657 4.977 4.320 -0.000 0.000 0.251 161 A C 0.304 177.974 177.584 0.144 0.000 1.089 161 A CA 0.037 52.142 52.037 0.113 0.000 0.779 161 A CB 0.130 19.165 19.000 0.058 0.000 1.022 161 A HN 1.234 nan 8.150 nan 0.000 0.492 162 S N 0.955 116.721 115.700 0.110 0.000 2.569 162 S HA 0.605 5.075 4.470 -0.000 0.000 0.280 162 S C -1.389 173.193 174.600 -0.029 0.000 1.111 162 S CA -0.786 57.423 58.200 0.014 0.000 0.887 162 S CB 1.962 65.080 63.200 -0.137 0.000 1.095 162 S HN 0.664 nan 8.310 nan 0.000 0.476 163 D N 0.970 121.337 120.400 -0.055 0.000 2.461 163 D HA 0.565 5.205 4.640 -0.000 0.000 0.240 163 D C 0.823 177.064 176.300 -0.099 0.000 1.094 163 D CA -0.660 53.304 54.000 -0.059 0.000 0.868 163 D CB 1.300 42.079 40.800 -0.035 0.000 1.062 163 D HN 0.613 nan 8.370 nan 0.000 0.530 164 A N 4.534 127.279 122.820 -0.124 0.000 2.119 164 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 164 A C 1.905 179.420 177.584 -0.114 0.000 1.153 164 A CA 0.569 52.510 52.037 -0.160 0.000 0.692 164 A CB -0.297 18.596 19.000 -0.178 0.000 0.799 164 A HN 0.646 nan 8.150 nan 0.000 0.458 165 I N 0.126 120.648 120.570 -0.080 0.000 2.233 165 I HA -0.141 4.028 4.170 -0.000 0.000 0.243 165 I C 2.899 178.982 176.117 -0.056 0.000 1.093 165 I CA 1.957 63.221 61.300 -0.061 0.000 1.380 165 I CB -1.446 36.528 38.000 -0.044 0.000 1.067 165 I HN 0.450 nan 8.210 nan 0.000 0.413 166 K N 0.229 120.598 120.400 -0.052 0.000 2.262 166 K HA 0.288 4.608 4.320 -0.000 0.000 0.200 166 K C 1.790 178.360 176.600 -0.050 0.000 1.049 166 K CA 1.214 57.475 56.287 -0.042 0.000 0.979 166 K CB -0.753 31.729 32.500 -0.031 0.000 0.773 166 K HN 0.563 nan 8.250 nan 0.000 0.474 167 G N -1.798 106.960 108.800 -0.071 0.000 2.179 167 G HA2 0.082 4.041 3.960 -0.000 0.000 0.220 167 G HA3 0.082 4.041 3.960 -0.000 0.000 0.220 167 G C 0.355 175.214 174.900 -0.070 0.000 0.990 167 G CA 0.999 46.048 45.100 -0.084 0.000 0.646 167 G HN 1.285 nan 8.290 nan 0.000 0.517 168 E N 0.407 120.577 120.200 -0.049 0.000 2.415 168 E HA 0.564 4.914 4.350 -0.000 0.000 0.263 168 E C 2.039 178.633 176.600 -0.009 0.000 0.995 168 E CA 1.158 57.547 56.400 -0.019 0.000 0.915 168 E CB -0.039 29.657 29.700 -0.008 0.000 0.951 168 E HN 2.225 nan 8.360 nan 0.000 0.449 169 G N 1.091 109.915 108.800 0.040 0.000 2.234 169 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.260 169 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.260 169 G C 1.333 176.352 174.900 0.199 0.000 0.987 169 G CA 0.619 45.791 45.100 0.120 0.000 0.625 169 G HN 0.749 nan 8.290 nan 0.000 0.532 170 L N -0.154 121.098 121.223 0.049 0.000 2.109 170 L HA 0.078 4.418 4.340 -0.000 0.000 0.207 170 L C 3.446 180.408 176.870 0.154 0.000 1.086 170 L CA 2.249 57.097 54.840 0.013 0.000 0.760 170 L CB -0.960 40.975 42.059 -0.207 0.000 0.910 170 L HN 0.548 nan 8.230 nan 0.000 0.437 171 Q N 0.674 120.534 119.800 0.100 0.000 2.046 171 Q HA -0.276 4.064 4.340 -0.000 0.000 0.200 171 Q C 2.018 178.107 176.000 0.147 0.000 0.975 171 Q CA 1.760 57.626 55.803 0.105 0.000 0.836 171 Q CB -0.873 27.908 28.738 0.072 0.000 0.896 171 Q HN 0.626 nan 8.270 nan 0.000 0.428 172 E N -0.169 120.128 120.200 0.161 0.000 2.097 172 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 172 E C 2.204 178.929 176.600 0.209 0.000 1.000 172 E CA 1.353 57.857 56.400 0.173 0.000 0.804 172 E CB -0.570 29.240 29.700 0.184 0.000 0.740 172 E HN 0.611 nan 8.360 nan 0.000 0.454 173 G N 0.442 109.406 108.800 0.273 0.000 2.404 173 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 173 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 173 G C 1.668 176.714 174.900 0.243 0.000 1.174 173 G CA 0.890 46.116 45.100 0.211 0.000 0.780 173 G HN 0.239 nan 8.290 nan 0.000 0.537 174 V N 1.458 121.518 119.914 0.243 0.000 2.343 174 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 174 V C 2.586 178.797 176.094 0.195 0.000 1.051 174 V CA 2.150 64.563 62.300 0.189 0.000 1.036 174 V CB -0.475 31.438 31.823 0.151 0.000 0.654 174 V HN 0.241 nan 8.190 nan 0.000 0.451 175 D N -1.063 119.441 120.400 0.173 0.000 2.092 175 D HA -0.241 4.399 4.640 -0.000 0.000 0.193 175 D C 1.661 178.029 176.300 0.113 0.000 0.994 175 D CA 1.665 55.745 54.000 0.132 0.000 0.828 175 D CB -0.366 40.499 40.800 0.108 0.000 0.963 175 D HN 0.644 nan 8.370 nan 0.000 0.450 176 W N 1.124 122.385 121.300 -0.065 0.000 2.333 176 W HA -0.199 4.461 4.660 -0.000 0.000 0.316 176 W C 2.084 178.572 176.519 -0.052 0.000 1.215 176 W CA 1.095 58.350 57.345 -0.149 0.000 1.278 176 W CB -0.541 28.693 29.460 -0.378 0.000 1.154 176 W HN 0.010 nan 8.180 nan 0.000 0.486 177 L N 1.230 122.569 121.223 0.193 0.000 2.131 177 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 177 L C 2.519 179.378 176.870 -0.018 0.000 1.092 177 L CA 2.470 57.331 54.840 0.035 0.000 0.759 177 L CB -1.389 40.825 42.059 0.259 0.000 0.903 177 L HN 0.305 nan 8.230 nan 0.000 0.435 178 Q N -0.858 118.995 119.800 0.089 0.000 2.079 178 Q HA -0.219 4.121 4.340 -0.000 0.000 0.200 178 Q C 1.660 177.628 176.000 -0.053 0.000 0.974 178 Q CA 1.858 57.723 55.803 0.104 0.000 0.840 178 Q CB 0.012 28.844 28.738 0.158 0.000 0.898 178 Q HN 0.537 nan 8.270 nan 0.000 0.430 179 D N 0.140 120.455 120.400 -0.142 0.000 2.149 179 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 179 D C 1.970 178.104 176.300 -0.277 0.000 0.990 179 D CA 0.963 54.841 54.000 -0.203 0.000 0.839 179 D CB -0.132 40.519 40.800 -0.248 0.000 0.948 179 D HN 0.275 nan 8.370 nan 0.000 0.460 180 Q N -0.146 119.392 119.800 -0.438 0.000 2.119 180 Q HA -0.046 4.293 4.340 -0.000 0.000 0.201 180 Q C 2.207 178.074 176.000 -0.221 0.000 0.972 180 Q CA 0.516 56.058 55.803 -0.435 0.000 0.847 180 Q CB -0.002 28.312 28.738 -0.706 0.000 0.903 180 Q HN 0.362 nan 8.270 nan 0.000 0.433 181 I N 0.672 121.153 120.570 -0.149 0.000 2.617 181 I HA -0.109 4.061 4.170 -0.000 0.000 0.256 181 I C 1.121 177.187 176.117 -0.086 0.000 1.167 181 I CA 0.787 62.036 61.300 -0.085 0.000 1.469 181 I CB -0.589 37.383 38.000 -0.047 0.000 1.098 181 I HN 0.212 nan 8.210 nan 0.000 0.436 182 Q N 0.000 119.745 119.800 -0.092 0.000 2.315 182 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 182 Q CA 0.000 55.757 55.803 -0.077 0.000 1.022 182 Q CB 0.000 28.697 28.738 -0.068 0.000 1.108 182 Q HN 0.000 nan 8.270 nan 0.000 0.481