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 3nwz_1_B DATA FIRST_RESID 17 DATA SEQUENCE FLSTANEEEK DVLSSIVDGL LAKQERRYAT YLASLTQIES QEREDGRFEV DATA SEQUENCE RLPIGPLVNN PLNXVHGGIT ATLLDTAXGQ XVNRQLPDGQ SAVTSELNIH DATA SEQUENCE YVKPGXGTYL RAVASIVHQG KQRIVVEGKV YTDQGETVAX GTGSFFVLRS DATA SEQUENCE R 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 F HA 0.000 nan 4.527 nan 0.000 0.279 17 F C 0.000 175.800 175.800 0.000 0.000 0.967 17 F CA 0.000 58.000 58.000 0.000 0.000 1.383 17 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 18 L N 4.017 124.749 121.223 -0.819 0.000 3.888 18 L HA 0.212 4.549 4.340 -0.005 0.000 0.369 18 L C 0.386 176.878 176.870 -0.630 0.000 1.200 18 L CA 0.473 54.961 54.840 -0.586 0.000 1.268 18 L CB 0.473 42.388 42.059 -0.240 0.000 1.573 18 L HN 0.530 nan 8.230 nan 0.000 0.632 19 S N 0.186 115.389 115.700 -0.827 0.000 2.414 19 S HA 0.557 5.024 4.470 -0.005 0.000 0.290 19 S C 0.882 175.272 174.600 -0.351 0.000 1.160 19 S CA 0.582 58.515 58.200 -0.445 0.000 1.069 19 S CB 0.250 63.287 63.200 -0.272 0.000 1.012 19 S HN 0.468 nan 8.310 nan 0.000 0.510 20 T N -0.602 113.847 114.554 -0.176 0.000 5.270 20 T HA -0.056 4.291 4.350 -0.005 0.000 0.266 20 T C 0.427 175.105 174.700 -0.037 0.000 2.220 20 T CA -0.139 61.933 62.100 -0.046 0.000 3.806 20 T CB -1.697 67.213 68.868 0.069 0.000 0.150 20 T HN 1.554 nan 8.240 nan 0.000 0.488 21 A N 3.400 126.173 122.820 -0.078 0.000 2.462 21 A HA 0.605 4.923 4.320 -0.005 0.000 0.243 21 A C 0.824 178.385 177.584 -0.037 0.000 1.076 21 A CA 0.177 52.188 52.037 -0.044 0.000 0.773 21 A CB 0.074 19.037 19.000 -0.061 0.000 1.010 21 A HN 0.739 nan 8.150 nan 0.000 0.493 22 N N 1.171 119.861 118.700 -0.017 0.000 2.566 22 N HA 0.137 4.874 4.740 -0.005 0.000 0.299 22 N C 0.284 175.786 175.510 -0.012 0.000 1.277 22 N CA -0.534 52.508 53.050 -0.014 0.000 0.965 22 N CB 0.320 38.804 38.487 -0.005 0.000 1.142 22 N HN 0.549 nan 8.380 nan 0.000 0.596 23 E N 0.553 120.748 120.200 -0.008 0.000 2.023 23 E HA -0.248 4.099 4.350 -0.005 0.000 0.196 23 E C 1.495 178.094 176.600 -0.001 0.000 1.003 23 E CA 1.423 57.820 56.400 -0.006 0.000 0.809 23 E CB -0.445 29.253 29.700 -0.003 0.000 0.755 23 E HN 0.779 nan 8.360 nan 0.000 0.449 24 E N 0.723 120.925 120.200 0.002 0.000 2.118 24 E HA -0.205 4.142 4.350 -0.005 0.000 0.195 24 E C 1.597 178.203 176.600 0.009 0.000 0.992 24 E CA 1.226 57.630 56.400 0.007 0.000 0.804 24 E CB 0.051 29.756 29.700 0.008 0.000 0.741 24 E HN 0.266 nan 8.360 nan 0.000 0.458 25 E N 0.038 120.242 120.200 0.006 0.000 2.482 25 E HA -0.117 4.230 4.350 -0.005 0.000 0.196 25 E C 1.777 178.378 176.600 0.002 0.000 1.047 25 E CA 0.078 56.482 56.400 0.008 0.000 0.869 25 E CB 0.153 29.858 29.700 0.009 0.000 0.836 25 E HN 0.125 nan 8.360 nan 0.000 0.520 26 K N 1.800 122.198 120.400 -0.003 0.000 1.980 26 K HA -0.182 4.135 4.320 -0.005 0.000 0.208 26 K C 1.535 178.136 176.600 0.001 0.000 1.043 26 K CA 1.893 58.175 56.287 -0.007 0.000 0.938 26 K CB -0.174 32.320 32.500 -0.010 0.000 0.724 26 K HN -0.026 nan 8.250 nan 0.000 0.438 27 D N 0.167 120.570 120.400 0.006 0.000 2.289 27 D HA -0.043 4.594 4.640 -0.005 0.000 0.207 27 D C 1.742 178.053 176.300 0.017 0.000 0.966 27 D CA 0.275 54.282 54.000 0.012 0.000 0.868 27 D CB 0.307 41.116 40.800 0.014 0.000 0.943 27 D HN 0.032 nan 8.370 nan 0.000 0.514 28 V N 0.794 120.718 119.914 0.017 0.000 3.140 28 V HA -0.138 3.979 4.120 -0.005 0.000 0.269 28 V C 2.059 178.165 176.094 0.020 0.000 1.149 28 V CA 1.183 63.496 62.300 0.022 0.000 1.162 28 V CB -0.268 31.568 31.823 0.023 0.000 0.756 28 V HN 0.371 nan 8.190 nan 0.000 0.523 29 L N -1.716 119.517 121.223 0.016 0.000 2.653 29 L HA 0.127 4.464 4.340 -0.005 0.000 0.230 29 L C 2.366 179.246 176.870 0.015 0.000 1.055 29 L CA 1.047 55.897 54.840 0.016 0.000 0.880 29 L CB 0.105 42.173 42.059 0.014 0.000 1.195 29 L HN 0.243 nan 8.230 nan 0.000 0.492 30 S N -0.172 115.536 115.700 0.013 0.000 2.359 30 S HA -0.233 4.234 4.470 -0.005 0.000 0.223 30 S C 2.020 176.632 174.600 0.020 0.000 1.039 30 S CA 2.323 60.532 58.200 0.014 0.000 1.042 30 S CB -0.351 62.856 63.200 0.012 0.000 0.915 30 S HN 0.604 nan 8.310 nan 0.000 0.439 31 S N 1.517 117.231 115.700 0.023 0.000 2.382 31 S HA 0.009 4.476 4.470 -0.005 0.000 0.228 31 S C 1.807 176.426 174.600 0.031 0.000 1.027 31 S CA 1.211 59.429 58.200 0.029 0.000 0.991 31 S CB -0.459 62.761 63.200 0.033 0.000 0.823 31 S HN 0.502 nan 8.310 nan 0.000 0.469 32 I N 1.364 121.951 120.570 0.028 0.000 2.399 32 I HA -0.131 4.036 4.170 -0.005 0.000 0.254 32 I C 1.985 178.119 176.117 0.029 0.000 1.146 32 I CA 1.246 62.562 61.300 0.026 0.000 1.412 32 I CB -1.173 36.836 38.000 0.016 0.000 1.076 32 I HN 0.200 nan 8.210 nan 0.000 0.432 33 V N 0.211 120.141 119.914 0.027 0.000 2.825 33 V HA -0.094 4.023 4.120 -0.005 0.000 0.246 33 V C 1.961 178.075 176.094 0.034 0.000 1.068 33 V CA 0.987 63.305 62.300 0.029 0.000 1.088 33 V CB -0.387 31.450 31.823 0.023 0.000 0.733 33 V HN 0.285 nan 8.190 nan 0.000 0.468 34 D N 1.164 121.584 120.400 0.032 0.000 2.218 34 D HA -0.118 4.519 4.640 -0.005 0.000 0.204 34 D C 2.076 178.400 176.300 0.040 0.000 0.976 34 D CA 1.683 55.702 54.000 0.032 0.000 0.853 34 D CB -0.083 40.734 40.800 0.030 0.000 0.939 34 D HN 0.508 nan 8.370 nan 0.000 0.481 35 G N 0.771 109.599 108.800 0.047 0.000 2.417 35 G HA2 -0.089 3.868 3.960 -0.005 0.000 0.212 35 G HA3 -0.089 3.868 3.960 -0.005 0.000 0.212 35 G C 1.764 176.710 174.900 0.076 0.000 1.187 35 G CA -0.165 44.971 45.100 0.060 0.000 0.804 35 G HN 0.198 nan 8.290 nan 0.000 0.534 36 L N 0.012 121.282 121.223 0.079 0.000 2.261 36 L HA -0.053 4.284 4.340 -0.005 0.000 0.216 36 L C 2.646 179.564 176.870 0.081 0.000 1.114 36 L CA 0.368 55.268 54.840 0.101 0.000 0.777 36 L CB -0.238 41.865 42.059 0.074 0.000 0.910 36 L HN 0.226 nan 8.230 nan 0.000 0.440 37 L N -0.228 121.030 121.223 0.059 0.000 2.095 37 L HA -0.013 4.324 4.340 -0.005 0.000 0.204 37 L C 2.596 179.493 176.870 0.045 0.000 1.080 37 L CA 1.814 56.681 54.840 0.046 0.000 0.759 37 L CB -0.511 41.569 42.059 0.036 0.000 0.914 37 L HN 0.082 nan 8.230 nan 0.000 0.439 38 A N -0.811 122.037 122.820 0.046 0.000 1.969 38 A HA -0.168 4.149 4.320 -0.005 0.000 0.218 38 A C 2.354 179.964 177.584 0.044 0.000 1.169 38 A CA 1.454 53.515 52.037 0.041 0.000 0.635 38 A CB -0.566 18.458 19.000 0.040 0.000 0.810 38 A HN 0.345 nan 8.150 nan 0.000 0.445 39 K N -0.055 120.379 120.400 0.056 0.000 2.211 39 K HA -0.113 4.204 4.320 -0.005 0.000 0.203 39 K C 1.979 178.601 176.600 0.036 0.000 1.050 39 K CA 1.472 57.787 56.287 0.046 0.000 0.945 39 K CB -0.198 32.345 32.500 0.070 0.000 0.732 39 K HN 0.687 nan 8.250 nan 0.000 0.451 40 Q N 0.186 120.014 119.800 0.047 0.000 2.083 40 Q HA -0.096 4.241 4.340 -0.005 0.000 0.198 40 Q C 1.269 177.289 176.000 0.033 0.000 0.969 40 Q CA 1.149 56.977 55.803 0.041 0.000 0.838 40 Q CB 0.056 28.821 28.738 0.045 0.000 0.900 40 Q HN 0.386 nan 8.270 nan 0.000 0.436 41 E N 1.083 121.302 120.200 0.032 0.000 2.533 41 E HA -0.111 4.236 4.350 -0.005 0.000 0.203 41 E C -0.281 176.335 176.600 0.026 0.000 1.101 41 E CA 0.275 56.691 56.400 0.026 0.000 0.894 41 E CB -0.280 29.434 29.700 0.023 0.000 0.843 41 E HN 0.216 nan 8.360 nan 0.000 0.552 42 R N -1.507 119.013 120.500 0.033 0.000 4.287 42 R HA 0.325 4.662 4.340 -0.005 0.000 0.240 42 R C -1.101 175.239 176.300 0.067 0.000 1.008 42 R CA -0.955 55.171 56.100 0.043 0.000 1.248 42 R CB 0.563 30.880 30.300 0.029 0.000 1.227 42 R HN -0.202 nan 8.270 nan 0.000 0.590 43 R N 1.032 121.605 120.500 0.121 0.000 2.745 43 R HA 0.369 4.706 4.340 -0.005 0.000 0.251 43 R C -0.066 176.411 176.300 0.295 0.000 1.257 43 R CA 0.693 56.888 56.100 0.158 0.000 1.102 43 R CB -0.226 30.184 30.300 0.184 0.000 1.151 43 R HN 0.742 nan 8.270 nan 0.000 0.571 44 Y N -3.687 116.584 120.300 -0.048 0.000 4.784 44 Y HA -0.304 4.243 4.550 -0.005 0.000 0.278 44 Y C 0.073 175.943 175.900 -0.050 0.000 0.980 44 Y CA 0.792 58.866 58.100 -0.044 0.000 1.845 44 Y CB -2.059 36.383 38.460 -0.029 0.000 1.177 44 Y HN 0.545 nan 8.280 nan 0.000 0.460 45 A N 0.563 123.425 122.820 0.069 0.000 2.327 45 A HA 0.598 4.915 4.320 -0.005 0.000 0.283 45 A C 0.575 178.114 177.584 -0.075 0.000 1.127 45 A CA 0.578 52.623 52.037 0.013 0.000 0.810 45 A CB 0.771 19.782 19.000 0.018 0.000 1.066 45 A HN 0.272 nan 8.150 nan 0.000 0.492 46 T N 0.499 115.018 114.554 -0.058 0.000 2.944 46 T HA 0.452 4.799 4.350 -0.005 0.000 0.284 46 T C 0.905 175.572 174.700 -0.054 0.000 1.010 46 T CA -0.198 61.839 62.100 -0.106 0.000 1.025 46 T CB 0.275 69.124 68.868 -0.033 0.000 1.079 46 T HN 0.505 nan 8.240 nan 0.000 0.516 47 Y N 1.419 121.728 120.300 0.015 0.000 2.060 47 Y HA -0.098 4.449 4.550 -0.004 0.000 0.276 47 Y C 2.432 178.343 175.900 0.018 0.000 1.127 47 Y CA 1.419 59.528 58.100 0.015 0.000 1.104 47 Y CB -0.202 38.264 38.460 0.010 0.000 0.983 47 Y HN 0.551 nan 8.280 nan 0.000 0.483 48 L N -0.039 121.304 121.223 0.200 0.000 2.151 48 L HA -0.312 4.025 4.340 -0.005 0.000 0.215 48 L C 2.146 179.071 176.870 0.092 0.000 1.084 48 L CA 1.763 56.671 54.840 0.114 0.000 0.764 48 L CB -0.314 41.794 42.059 0.082 0.000 0.891 48 L HN 0.265 nan 8.230 nan 0.000 0.435 49 A N -2.080 120.792 122.820 0.088 0.000 2.095 49 A HA 0.024 4.341 4.320 -0.005 0.000 0.212 49 A C 2.260 179.888 177.584 0.074 0.000 1.162 49 A CA 0.920 52.999 52.037 0.070 0.000 0.753 49 A CB -0.209 18.824 19.000 0.055 0.000 0.840 49 A HN 0.465 nan 8.150 nan 0.000 0.468 50 S N 0.152 115.910 115.700 0.097 0.000 2.357 50 S HA -0.076 4.392 4.470 -0.005 0.000 0.221 50 S C 1.730 176.386 174.600 0.093 0.000 1.031 50 S CA 1.420 59.681 58.200 0.101 0.000 0.982 50 S CB -0.295 62.994 63.200 0.149 0.000 0.853 50 S HN 0.382 nan 8.310 nan 0.000 0.458 51 L N 1.663 122.945 121.223 0.098 0.000 2.023 51 L HA -0.048 4.289 4.340 -0.005 0.000 0.205 51 L C 2.905 179.811 176.870 0.060 0.000 1.073 51 L CA 1.937 56.819 54.840 0.070 0.000 0.745 51 L CB -1.709 40.383 42.059 0.056 0.000 0.900 51 L HN 0.468 nan 8.230 nan 0.000 0.435 52 T N -3.119 111.472 114.554 0.063 0.000 2.962 52 T HA -0.185 4.162 4.350 -0.005 0.000 0.270 52 T C 0.822 175.557 174.700 0.060 0.000 1.088 52 T CA 0.585 62.722 62.100 0.062 0.000 1.127 52 T CB -0.453 68.454 68.868 0.065 0.000 0.883 52 T HN 0.494 nan 8.240 nan 0.000 0.493 53 Q N 0.777 120.612 119.800 0.058 0.000 2.470 53 Q HA -0.138 4.200 4.340 -0.005 0.000 0.294 53 Q C -0.202 175.825 176.000 0.045 0.000 1.356 53 Q CA 0.496 56.329 55.803 0.050 0.000 0.805 53 Q CB -2.411 26.355 28.738 0.047 0.000 1.157 53 Q HN 0.953 nan 8.270 nan 0.000 0.431 54 I N -1.636 118.962 120.570 0.048 0.000 2.357 54 I HA 0.234 4.401 4.170 -0.005 0.000 0.300 54 I C 0.505 176.641 176.117 0.032 0.000 1.159 54 I CA -0.058 61.267 61.300 0.043 0.000 1.339 54 I CB 0.371 38.402 38.000 0.050 0.000 1.458 54 I HN 0.121 nan 8.210 nan 0.000 0.577 55 E N 5.368 125.579 120.200 0.019 0.000 2.257 55 E HA 0.193 4.540 4.350 -0.005 0.000 0.278 55 E C -0.753 175.854 176.600 0.011 0.000 1.049 55 E CA -0.293 56.114 56.400 0.012 0.000 0.876 55 E CB 0.954 30.652 29.700 -0.002 0.000 1.035 55 E HN 0.739 nan 8.360 nan 0.000 0.419 56 S N 4.362 120.078 115.700 0.027 0.000 2.541 56 S HA 0.297 4.764 4.470 -0.005 0.000 0.283 56 S C -0.418 174.216 174.600 0.057 0.000 1.196 56 S CA -0.757 57.471 58.200 0.047 0.000 1.062 56 S CB 1.362 64.593 63.200 0.053 0.000 1.009 56 S HN 0.564 nan 8.310 nan 0.000 0.502 57 Q N 0.936 120.782 119.800 0.077 0.000 2.565 57 Q HA 0.633 4.970 4.340 -0.005 0.000 0.294 57 Q C -1.568 174.459 176.000 0.044 0.000 1.005 57 Q CA -1.082 54.751 55.803 0.049 0.000 0.771 57 Q CB 1.908 30.638 28.738 -0.012 0.000 1.486 57 Q HN 0.615 nan 8.270 nan 0.000 0.422 58 E N 1.068 121.220 120.200 -0.080 0.000 2.246 58 E HA 0.340 4.687 4.350 -0.005 0.000 0.266 58 E C -0.807 175.650 176.600 -0.238 0.000 0.880 58 E CA -0.747 55.462 56.400 -0.318 0.000 0.762 58 E CB 1.445 30.832 29.700 -0.522 0.000 1.180 58 E HN 0.431 nan 8.360 nan 0.000 0.416 59 R N 2.258 122.616 120.500 -0.237 0.000 2.738 59 R HA 0.084 4.422 4.340 -0.005 0.000 0.275 59 R C 0.513 176.719 176.300 -0.158 0.000 1.121 59 R CA -0.057 55.949 56.100 -0.157 0.000 1.207 59 R CB 0.231 30.458 30.300 -0.123 0.000 1.141 59 R HN 0.654 nan 8.270 nan 0.000 0.571 60 E N 0.497 120.632 120.200 -0.108 0.000 2.515 60 E HA -0.094 4.253 4.350 -0.005 0.000 0.201 60 E C 0.274 176.819 176.600 -0.092 0.000 1.071 60 E CA 0.889 57.234 56.400 -0.091 0.000 0.880 60 E CB -0.031 29.631 29.700 -0.063 0.000 0.828 60 E HN 0.483 nan 8.360 nan 0.000 0.540 61 D N -1.380 118.955 120.400 -0.108 0.000 2.367 61 D HA 0.190 4.827 4.640 -0.005 0.000 0.207 61 D C 1.256 177.483 176.300 -0.121 0.000 1.034 61 D CA 0.691 54.635 54.000 -0.094 0.000 0.861 61 D CB 0.601 41.354 40.800 -0.078 0.000 0.943 61 D HN 0.190 nan 8.370 nan 0.000 0.515 62 G N 0.361 109.041 108.800 -0.200 0.000 2.195 62 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.224 62 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.224 62 G C 0.480 175.126 174.900 -0.424 0.000 0.990 62 G CA -0.456 44.478 45.100 -0.276 0.000 0.639 62 G HN 0.111 nan 8.290 nan 0.000 0.514 63 R N -0.355 119.962 120.500 -0.305 0.000 2.893 63 R HA 0.606 4.943 4.340 -0.005 0.000 0.279 63 R C -0.346 175.691 176.300 -0.439 0.000 1.076 63 R CA 0.208 56.181 56.100 -0.212 0.000 1.203 63 R CB -0.196 30.042 30.300 -0.104 0.000 1.137 63 R HN 0.255 nan 8.270 nan 0.000 0.541 64 F N -0.886 119.057 119.950 -0.013 0.000 2.596 64 F HA 0.283 4.807 4.527 -0.005 0.000 0.311 64 F C -0.364 175.432 175.800 -0.006 0.000 1.116 64 F CA -0.711 57.280 58.000 -0.015 0.000 0.957 64 F CB 2.129 41.117 39.000 -0.019 0.000 1.250 64 F HN 0.567 nan 8.300 nan 0.000 0.444 65 E N 0.692 121.003 120.200 0.185 0.000 2.363 65 E HA 0.639 4.986 4.350 -0.005 0.000 0.281 65 E C -2.096 174.548 176.600 0.073 0.000 0.953 65 E CA -1.076 55.389 56.400 0.108 0.000 0.778 65 E CB 2.298 32.035 29.700 0.061 0.000 1.220 65 E HN 0.238 nan 8.360 nan 0.000 0.431 66 V N 2.478 122.429 119.914 0.061 0.000 2.239 66 V HA 0.317 4.434 4.120 -0.005 0.000 0.267 66 V C 0.068 176.176 176.094 0.023 0.000 1.056 66 V CA -0.689 61.635 62.300 0.039 0.000 0.830 66 V CB -0.385 31.466 31.823 0.047 0.000 1.090 66 V HN 0.635 nan 8.190 nan 0.000 0.459 67 R N 4.455 124.933 120.500 -0.037 0.000 2.549 67 R HA 0.928 5.265 4.340 -0.005 0.000 0.267 67 R C -0.724 175.541 176.300 -0.058 0.000 1.045 67 R CA -0.804 55.242 56.100 -0.091 0.000 1.115 67 R CB 1.752 31.836 30.300 -0.360 0.000 1.121 67 R HN 0.567 nan 8.270 nan 0.000 0.543 68 L N -2.169 119.057 121.223 0.006 0.000 2.513 68 L HA 0.628 4.965 4.340 -0.005 0.000 0.261 68 L C -3.087 173.866 176.870 0.139 0.000 0.945 68 L CA -2.586 52.288 54.840 0.055 0.000 0.848 68 L CB 2.859 44.961 42.059 0.072 0.000 1.334 68 L HN 0.435 nan 8.230 nan 0.000 0.407 69 P HA 0.356 nan 4.420 nan 0.000 0.275 69 P C -0.730 176.646 177.300 0.126 0.000 1.227 69 P CA 0.052 63.253 63.100 0.169 0.000 0.781 69 P CB 0.913 32.689 31.700 0.127 0.000 0.906 70 I N 2.399 123.040 120.570 0.118 0.000 2.441 70 I HA 0.493 4.660 4.170 -0.005 0.000 0.287 70 I C 1.136 177.292 176.117 0.064 0.000 1.049 70 I CA 0.907 62.258 61.300 0.085 0.000 1.381 70 I CB 0.430 38.471 38.000 0.068 0.000 1.409 70 I HN 0.357 nan 8.210 nan 0.000 0.523 71 G N 5.891 114.726 108.800 0.058 0.000 2.659 71 G HA2 0.497 4.454 3.960 -0.005 0.000 0.296 71 G HA3 0.497 4.454 3.960 -0.005 0.000 0.296 71 G C -2.237 172.689 174.900 0.043 0.000 1.369 71 G CA -1.054 44.074 45.100 0.047 0.000 0.937 71 G HN 0.364 nan 8.290 nan 0.000 0.485 72 P HA -0.188 nan 4.420 nan 0.000 0.218 72 P C 2.044 179.371 177.300 0.045 0.000 1.147 72 P CA 1.180 64.299 63.100 0.030 0.000 0.827 72 P CB 0.047 31.761 31.700 0.024 0.000 0.778 73 L N -1.044 120.210 121.223 0.050 0.000 2.079 73 L HA -0.106 4.231 4.340 -0.005 0.000 0.210 73 L C 2.443 179.368 176.870 0.092 0.000 1.081 73 L CA 1.950 56.826 54.840 0.061 0.000 0.752 73 L CB -2.103 39.987 42.059 0.052 0.000 0.896 73 L HN -0.100 nan 8.230 nan 0.000 0.433 74 V N -2.964 117.008 119.914 0.097 0.000 3.608 74 V HA 0.208 4.325 4.120 -0.005 0.000 0.269 74 V C 0.712 176.898 176.094 0.152 0.000 1.245 74 V CA -0.179 62.205 62.300 0.140 0.000 1.138 74 V CB -1.215 30.675 31.823 0.111 0.000 0.841 74 V HN 0.366 nan 8.190 nan 0.000 0.451 75 N N 2.556 121.295 118.700 0.065 0.000 2.379 75 N HA 0.349 5.087 4.740 -0.005 0.000 0.260 75 N C -0.102 175.267 175.510 -0.235 0.000 1.254 75 N CA -0.009 53.001 53.050 -0.068 0.000 0.958 75 N CB 0.263 38.722 38.487 -0.046 0.000 1.208 75 N HN 0.815 nan 8.380 nan 0.000 0.532 76 N N -1.881 116.578 118.700 -0.401 0.000 2.653 76 N HA 0.454 5.191 4.740 -0.005 0.000 0.294 76 N C -2.334 173.070 175.510 -0.177 0.000 1.305 76 N CA -1.509 51.261 53.050 -0.467 0.000 0.827 76 N CB 1.804 39.833 38.487 -0.764 0.000 1.415 76 N HN 0.191 nan 8.380 nan 0.000 0.546 77 P HA -0.061 nan 4.420 nan 0.000 0.234 77 P C 0.591 177.855 177.300 -0.061 0.000 1.162 77 P CA 0.901 63.969 63.100 -0.054 0.000 0.759 77 P CB 0.105 31.790 31.700 -0.026 0.000 0.813 78 L N -1.576 119.593 121.223 -0.090 0.000 2.667 78 L HA 0.183 4.520 4.340 -0.005 0.000 0.232 78 L C 0.345 177.173 176.870 -0.070 0.000 1.138 78 L CA -0.208 54.589 54.840 -0.073 0.000 0.921 78 L CB -0.879 41.132 42.059 -0.081 0.000 1.180 78 L HN 0.010 nan 8.230 nan 0.000 0.487 82 H N 2.109 121.182 119.070 0.005 0.000 2.929 82 H HA 0.130 4.683 4.556 -0.005 0.000 0.317 82 H C 1.381 176.694 175.328 -0.024 0.000 1.031 82 H CA 1.247 57.283 56.048 -0.021 0.000 1.466 82 H CB 1.705 31.464 29.762 -0.005 0.000 1.482 82 H HN 0.990 nan 8.280 nan 0.000 0.561 83 G N 3.205 112.004 108.800 -0.002 0.000 2.469 83 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.220 83 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.220 83 G C 1.764 176.738 174.900 0.122 0.000 1.136 83 G CA 0.698 45.700 45.100 -0.163 0.000 0.759 83 G HN 0.691 nan 8.290 nan 0.000 0.562 84 G N 0.623 109.485 108.800 0.104 0.000 2.422 84 G HA2 -0.104 3.853 3.960 -0.005 0.000 0.218 84 G HA3 -0.104 3.853 3.960 -0.005 0.000 0.218 84 G C 1.702 176.666 174.900 0.105 0.000 1.140 84 G CA 0.589 45.746 45.100 0.095 0.000 0.775 84 G HN 0.455 nan 8.290 nan 0.000 0.545 85 I N 0.660 121.306 120.570 0.127 0.000 2.500 85 I HA -0.084 4.083 4.170 -0.005 0.000 0.252 85 I C 2.763 178.960 176.117 0.134 0.000 1.142 85 I CA 0.960 62.330 61.300 0.115 0.000 1.451 85 I CB -0.124 37.952 38.000 0.127 0.000 1.093 85 I HN 0.089 nan 8.210 nan 0.000 0.430 86 T N 0.930 115.591 114.554 0.178 0.000 2.821 86 T HA -0.088 4.259 4.350 -0.005 0.000 0.267 86 T C 2.082 176.881 174.700 0.164 0.000 1.046 86 T CA 1.252 63.465 62.100 0.188 0.000 1.139 86 T CB -0.192 68.845 68.868 0.281 0.000 0.871 86 T HN 0.430 nan 8.240 nan 0.000 0.454 87 A N 1.695 124.635 122.820 0.200 0.000 1.865 87 A HA -0.170 4.147 4.320 -0.005 0.000 0.217 87 A C 2.558 180.198 177.584 0.094 0.000 1.191 87 A CA 2.269 54.390 52.037 0.139 0.000 0.623 87 A CB -1.411 17.685 19.000 0.160 0.000 0.826 87 A HN 0.474 nan 8.150 nan 0.000 0.444 88 T N 0.081 114.691 114.554 0.093 0.000 2.759 88 T HA -0.157 4.190 4.350 -0.005 0.000 0.269 88 T C 1.808 176.556 174.700 0.080 0.000 1.042 88 T CA 1.508 63.655 62.100 0.078 0.000 1.140 88 T CB -0.393 68.517 68.868 0.069 0.000 0.864 88 T HN 0.308 nan 8.240 nan 0.000 0.455 89 L N 0.902 122.175 121.223 0.084 0.000 1.994 89 L HA 0.052 4.389 4.340 -0.005 0.000 0.208 89 L C 2.222 179.135 176.870 0.071 0.000 1.071 89 L CA 1.576 56.463 54.840 0.078 0.000 0.745 89 L CB -0.862 41.249 42.059 0.087 0.000 0.892 89 L HN 0.233 nan 8.230 nan 0.000 0.431 90 L N -0.518 120.745 121.223 0.067 0.000 2.046 90 L HA -0.255 4.083 4.340 -0.005 0.000 0.208 90 L C 2.283 179.205 176.870 0.087 0.000 1.077 90 L CA 2.020 56.895 54.840 0.057 0.000 0.747 90 L CB -0.568 41.507 42.059 0.027 0.000 0.896 90 L HN 0.465 nan 8.230 nan 0.000 0.432 91 D N -1.035 119.427 120.400 0.104 0.000 2.149 91 D HA -0.186 4.452 4.640 -0.005 0.000 0.198 91 D C 1.874 178.271 176.300 0.162 0.000 0.990 91 D CA 1.764 55.862 54.000 0.163 0.000 0.839 91 D CB 0.240 41.115 40.800 0.124 0.000 0.948 91 D HN 0.165 nan 8.370 nan 0.000 0.460 92 T N 0.239 114.852 114.554 0.098 0.000 2.668 92 T HA 0.075 4.422 4.350 -0.005 0.000 0.262 92 T C 1.142 175.854 174.700 0.020 0.000 1.045 92 T CA 1.067 63.204 62.100 0.062 0.000 1.152 92 T CB -0.689 68.210 68.868 0.052 0.000 0.864 92 T HN 0.357 nan 8.240 nan 0.000 0.419 99 N N 0.728 119.303 118.700 -0.209 0.000 2.192 99 N HA -0.207 4.530 4.740 -0.005 0.000 0.188 99 N C 1.751 177.185 175.510 -0.125 0.000 1.013 99 N CA 1.712 54.685 53.050 -0.129 0.000 0.863 99 N CB -0.074 38.356 38.487 -0.095 0.000 0.990 99 N HN 0.466 nan 8.380 nan 0.000 0.430 100 R N 0.625 121.021 120.500 -0.174 0.000 2.081 100 R HA -0.084 4.253 4.340 -0.005 0.000 0.235 100 R C 1.536 177.766 176.300 -0.118 0.000 1.131 100 R CA 0.966 56.967 56.100 -0.165 0.000 0.960 100 R CB -0.061 30.081 30.300 -0.263 0.000 0.856 100 R HN 0.285 nan 8.270 nan 0.000 0.436 101 Q N 0.381 120.107 119.800 -0.124 0.000 2.515 101 Q HA 0.078 4.415 4.340 -0.005 0.000 0.212 101 Q C 0.371 176.325 176.000 -0.077 0.000 0.970 101 Q CA 0.614 56.360 55.803 -0.095 0.000 0.941 101 Q CB -0.038 28.636 28.738 -0.108 0.000 0.998 101 Q HN 0.336 nan 8.270 nan 0.000 0.518 102 L N 1.379 122.559 121.223 -0.072 0.000 2.343 102 L HA 0.349 4.686 4.340 -0.005 0.000 0.275 102 L C -1.994 174.855 176.870 -0.035 0.000 1.056 102 L CA -2.135 52.675 54.840 -0.050 0.000 0.804 102 L CB 0.687 42.720 42.059 -0.043 0.000 1.203 102 L HN -0.140 nan 8.230 nan 0.000 0.440 103 P HA -0.035 nan 4.420 nan 0.000 0.270 103 P C -1.143 176.151 177.300 -0.010 0.000 1.221 103 P CA -0.198 62.893 63.100 -0.015 0.000 0.788 103 P CB 0.341 32.034 31.700 -0.010 0.000 0.904 104 D N 0.422 120.819 120.400 -0.005 0.000 2.417 104 D HA 0.301 4.938 4.640 -0.005 0.000 0.250 104 D C 1.483 177.788 176.300 0.009 0.000 1.166 104 D CA 1.681 55.681 54.000 0.001 0.000 0.881 104 D CB 0.196 40.998 40.800 0.002 0.000 1.164 104 D HN 0.612 nan 8.370 nan 0.000 0.467 105 G N 2.778 111.588 108.800 0.016 0.000 2.284 105 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.216 105 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.216 105 G C 0.334 175.245 174.900 0.017 0.000 1.009 105 G CA -0.384 44.729 45.100 0.021 0.000 0.625 105 G HN 0.521 nan 8.290 nan 0.000 0.501 106 Q N 0.717 120.524 119.800 0.011 0.000 2.354 106 Q HA 0.674 5.011 4.340 -0.005 0.000 0.244 106 Q C -0.336 175.672 176.000 0.012 0.000 0.969 106 Q CA 0.380 56.190 55.803 0.011 0.000 0.885 106 Q CB 1.403 30.144 28.738 0.006 0.000 1.241 106 Q HN 0.268 nan 8.270 nan 0.000 0.461 107 S N -0.259 115.454 115.700 0.022 0.000 2.595 107 S HA 0.791 5.259 4.470 -0.005 0.000 0.281 107 S C -1.413 173.219 174.600 0.053 0.000 1.117 107 S CA -0.805 57.412 58.200 0.028 0.000 0.873 107 S CB 1.924 65.142 63.200 0.031 0.000 1.108 107 S HN 0.691 nan 8.310 nan 0.000 0.477 108 A N 1.130 123.994 122.820 0.073 0.000 2.380 108 A HA 0.916 5.233 4.320 -0.005 0.000 0.315 108 A C -0.634 177.084 177.584 0.222 0.000 1.101 108 A CA -0.820 51.307 52.037 0.149 0.000 0.771 108 A CB 1.089 20.170 19.000 0.134 0.000 1.287 108 A HN 1.211 nan 8.150 nan 0.000 0.436 109 V N -1.085 118.990 119.914 0.268 0.000 2.735 109 V HA 0.742 4.859 4.120 -0.005 0.000 0.310 109 V C -0.122 176.057 176.094 0.142 0.000 1.061 109 V CA -0.577 61.846 62.300 0.204 0.000 0.913 109 V CB 1.189 33.074 31.823 0.103 0.000 1.005 109 V HN 0.824 nan 8.190 nan 0.000 0.428 110 T N 3.047 117.556 114.554 -0.075 0.000 2.817 110 T HA 0.180 4.527 4.350 -0.005 0.000 0.295 110 T C 1.102 175.609 174.700 -0.322 0.000 0.958 110 T CA 0.844 62.569 62.100 -0.624 0.000 1.157 110 T CB 1.166 69.740 68.868 -0.490 0.000 0.898 110 T HN 1.058 nan 8.240 nan 0.000 0.536 111 S N 2.468 117.985 115.700 -0.304 0.000 2.398 111 S HA 0.113 4.580 4.470 -0.005 0.000 0.220 111 S C 0.259 174.792 174.600 -0.111 0.000 1.046 111 S CA 0.373 58.527 58.200 -0.077 0.000 0.953 111 S CB 0.194 63.508 63.200 0.189 0.000 0.856 111 S HN 0.675 nan 8.310 nan 0.000 0.506 112 E N 0.146 120.252 120.200 -0.156 0.000 2.314 112 E HA 0.600 4.947 4.350 -0.005 0.000 0.272 112 E C -1.631 174.883 176.600 -0.142 0.000 0.884 112 E CA -0.291 56.044 56.400 -0.109 0.000 0.753 112 E CB 2.111 31.785 29.700 -0.044 0.000 1.213 112 E HN 0.293 nan 8.360 nan 0.000 0.432 113 L N 2.854 124.018 121.223 -0.099 0.000 2.406 113 L HA 0.557 4.894 4.340 -0.005 0.000 0.272 113 L C -1.521 175.310 176.870 -0.065 0.000 0.980 113 L CA -0.669 54.124 54.840 -0.079 0.000 0.831 113 L CB 1.352 43.369 42.059 -0.070 0.000 1.253 113 L HN 0.562 nan 8.230 nan 0.000 0.406 114 N N 5.855 124.513 118.700 -0.070 0.000 2.483 114 N HA 0.542 5.279 4.740 -0.005 0.000 0.267 114 N C -1.099 174.301 175.510 -0.183 0.000 0.998 114 N CA -0.522 52.456 53.050 -0.120 0.000 0.918 114 N CB 2.018 40.446 38.487 -0.099 0.000 1.215 114 N HN 0.318 nan 8.380 nan 0.000 0.500 115 I N 1.632 122.038 120.570 -0.274 0.000 2.460 115 I HA 0.283 4.450 4.170 -0.005 0.000 0.298 115 I C -0.264 175.507 176.117 -0.578 0.000 0.989 115 I CA -0.505 60.546 61.300 -0.415 0.000 1.173 115 I CB 1.413 39.079 38.000 -0.556 0.000 1.338 115 I HN 0.484 nan 8.210 nan 0.000 0.456 116 H N 5.993 124.849 119.070 -0.358 0.000 2.718 116 H HA 0.247 4.800 4.556 -0.005 0.000 0.295 116 H C -1.063 174.094 175.328 -0.285 0.000 1.051 116 H CA -0.448 55.466 56.048 -0.224 0.000 1.260 116 H CB 0.894 30.587 29.762 -0.115 0.000 1.403 116 H HN 0.357 nan 8.280 nan 0.000 0.488 117 Y N 3.238 123.586 120.300 0.080 0.000 2.573 117 Y HA -0.051 4.496 4.550 -0.005 0.000 0.346 117 Y C 1.681 177.611 175.900 0.051 0.000 1.198 117 Y CA -0.073 58.056 58.100 0.049 0.000 1.627 117 Y CB -0.259 38.219 38.460 0.029 0.000 1.457 117 Y HN 0.410 nan 8.280 nan 0.000 0.483 118 V N 2.197 122.176 119.914 0.108 0.000 2.216 118 V HA -0.214 3.903 4.120 -0.005 0.000 0.242 118 V C 0.961 177.103 176.094 0.080 0.000 1.042 118 V CA 1.564 63.907 62.300 0.072 0.000 0.991 118 V CB -0.130 31.705 31.823 0.020 0.000 0.633 118 V HN 0.524 nan 8.190 nan 0.000 0.449 119 K N 0.424 120.870 120.400 0.076 0.000 2.328 119 K HA 0.413 4.730 4.320 -0.005 0.000 0.246 119 K C -2.679 173.969 176.600 0.079 0.000 0.955 119 K CA -1.990 54.337 56.287 0.066 0.000 0.817 119 K CB 1.771 34.302 32.500 0.051 0.000 1.208 119 K HN 0.133 nan 8.250 nan 0.000 0.432 120 P HA -0.022 nan 4.420 nan 0.000 0.268 120 P C -0.231 177.098 177.300 0.048 0.000 1.205 120 P CA 0.007 63.134 63.100 0.044 0.000 0.771 120 P CB 0.759 32.470 31.700 0.018 0.000 0.858 124 T N -1.613 112.890 114.554 -0.085 0.000 2.668 124 T HA 0.202 4.549 4.350 -0.005 0.000 0.262 124 T C 0.884 175.621 174.700 0.063 0.000 1.045 124 T CA 2.498 64.575 62.100 -0.039 0.000 1.152 124 T CB -0.448 68.369 68.868 -0.086 0.000 0.864 124 T HN 1.442 nan 8.240 nan 0.000 0.419 125 Y N -0.819 119.505 120.300 0.041 0.000 2.644 125 Y HA 0.756 5.303 4.550 -0.005 0.000 0.338 125 Y C -1.444 174.495 175.900 0.064 0.000 1.119 125 Y CA -2.523 55.607 58.100 0.050 0.000 1.060 125 Y CB 0.900 39.388 38.460 0.047 0.000 1.294 125 Y HN 0.116 nan 8.280 nan 0.000 0.472 126 L N 2.521 124.003 121.223 0.432 0.000 2.334 126 L HA 0.685 5.022 4.340 -0.005 0.000 0.273 126 L C -0.411 176.660 176.870 0.334 0.000 1.013 126 L CA -1.065 53.972 54.840 0.328 0.000 0.816 126 L CB 2.236 44.412 42.059 0.195 0.000 1.278 126 L HN 0.810 nan 8.230 nan 0.000 0.431 127 R N 1.702 122.391 120.500 0.315 0.000 2.561 127 R HA 0.784 5.122 4.340 -0.005 0.000 0.297 127 R C -1.450 174.988 176.300 0.230 0.000 0.969 127 R CA -0.427 55.808 56.100 0.225 0.000 0.879 127 R CB 1.990 32.456 30.300 0.276 0.000 1.178 127 R HN 0.728 nan 8.270 nan 0.000 0.445 128 A N 3.818 126.730 122.820 0.154 0.000 2.330 128 A HA 0.620 4.937 4.320 -0.005 0.000 0.313 128 A C -1.270 176.397 177.584 0.138 0.000 1.124 128 A CA -0.609 51.507 52.037 0.131 0.000 0.774 128 A CB 1.713 20.763 19.000 0.084 0.000 1.198 128 A HN 0.430 nan 8.150 nan 0.000 0.465 129 V N 1.684 121.694 119.914 0.160 0.000 2.588 129 V HA 0.770 4.887 4.120 -0.005 0.000 0.304 129 V C 0.405 176.561 176.094 0.102 0.000 1.042 129 V CA -0.185 62.207 62.300 0.154 0.000 0.877 129 V CB 1.462 33.422 31.823 0.229 0.000 0.996 129 V HN 1.282 nan 8.190 nan 0.000 0.425 130 A N 3.173 126.038 122.820 0.075 0.000 2.346 130 A HA 0.999 5.316 4.320 -0.005 0.000 0.313 130 A C -0.267 177.338 177.584 0.035 0.000 1.140 130 A CA -0.530 51.530 52.037 0.038 0.000 0.826 130 A CB 2.024 21.021 19.000 -0.005 0.000 1.332 130 A HN 1.155 nan 8.150 nan 0.000 0.457 131 S N -0.013 115.696 115.700 0.016 0.000 2.563 131 S HA 0.487 4.954 4.470 -0.005 0.000 0.279 131 S C -1.330 173.271 174.600 0.001 0.000 1.155 131 S CA -0.577 57.632 58.200 0.015 0.000 0.928 131 S CB 0.214 63.435 63.200 0.036 0.000 1.107 131 S HN 0.628 nan 8.310 nan 0.000 0.462 132 I N 5.043 125.603 120.570 -0.016 0.000 2.533 132 I HA 0.150 4.317 4.170 -0.005 0.000 0.284 132 I C 1.337 177.460 176.117 0.010 0.000 1.109 132 I CA 0.235 61.522 61.300 -0.022 0.000 1.412 132 I CB 1.088 39.056 38.000 -0.053 0.000 1.396 132 I HN 0.598 nan 8.210 nan 0.000 0.543 133 V N 4.802 124.738 119.914 0.036 0.000 2.500 133 V HA 0.002 4.119 4.120 -0.005 0.000 0.243 133 V C 0.168 176.330 176.094 0.113 0.000 1.039 133 V CA 0.939 63.279 62.300 0.066 0.000 1.053 133 V CB -0.576 31.292 31.823 0.075 0.000 0.695 133 V HN 0.910 nan 8.190 nan 0.000 0.463 134 H N -0.360 118.704 119.070 -0.009 0.000 3.129 134 H HA 0.486 5.039 4.556 -0.005 0.000 0.342 134 H C -0.866 174.445 175.328 -0.029 0.000 1.092 134 H CA -0.561 55.477 56.048 -0.017 0.000 1.310 134 H CB 1.295 31.048 29.762 -0.014 0.000 1.932 134 H HN 0.202 nan 8.280 nan 0.000 0.507 135 Q N 4.434 123.805 119.800 -0.716 0.000 2.348 135 Q HA 0.603 4.940 4.340 -0.005 0.000 0.265 135 Q C -0.966 174.658 176.000 -0.628 0.000 0.998 135 Q CA -0.787 54.712 55.803 -0.507 0.000 0.831 135 Q CB 1.486 30.063 28.738 -0.268 0.000 1.251 135 Q HN 0.832 nan 8.270 nan 0.000 0.456 136 G N 2.303 110.893 108.800 -0.350 0.000 2.489 136 G HA2 0.240 4.197 3.960 -0.005 0.000 0.327 136 G HA3 0.240 4.197 3.960 -0.005 0.000 0.327 136 G C -0.137 174.703 174.900 -0.102 0.000 1.189 136 G CA -0.713 44.305 45.100 -0.138 0.000 0.962 136 G HN 0.648 nan 8.290 nan 0.000 0.486 137 K N -0.654 119.715 120.400 -0.053 0.000 2.281 137 K HA -0.064 4.253 4.320 -0.005 0.000 0.203 137 K C 2.248 178.824 176.600 -0.040 0.000 1.046 137 K CA 1.650 57.914 56.287 -0.038 0.000 0.938 137 K CB 0.095 32.589 32.500 -0.010 0.000 0.737 137 K HN 0.609 nan 8.250 nan 0.000 0.458 138 Q N -1.852 117.903 119.800 -0.075 0.000 2.534 138 Q HA 0.176 4.513 4.340 -0.005 0.000 0.252 138 Q C 0.270 176.024 176.000 -0.410 0.000 0.850 138 Q CA -0.144 55.588 55.803 -0.119 0.000 0.974 138 Q CB 0.784 29.510 28.738 -0.021 0.000 1.205 138 Q HN -0.031 nan 8.270 nan 0.000 0.593 139 R N 1.021 121.251 120.500 -0.449 0.000 2.589 139 R HA 0.442 4.779 4.340 -0.005 0.000 0.293 139 R C -1.306 174.875 176.300 -0.198 0.000 0.963 139 R CA -0.373 55.392 56.100 -0.558 0.000 0.905 139 R CB 0.981 30.945 30.300 -0.560 0.000 1.144 139 R HN -0.004 nan 8.270 nan 0.000 0.459 140 I N 4.917 125.424 120.570 -0.105 0.000 2.447 140 I HA 0.281 4.448 4.170 -0.005 0.000 0.287 140 I C -0.505 175.669 176.117 0.096 0.000 1.023 140 I CA -0.820 60.473 61.300 -0.012 0.000 1.083 140 I CB 1.707 39.687 38.000 -0.033 0.000 1.245 140 I HN 0.356 nan 8.210 nan 0.000 0.434 141 V N 7.034 127.009 119.914 0.101 0.000 2.427 141 V HA 0.591 4.708 4.120 -0.005 0.000 0.286 141 V C 0.088 176.243 176.094 0.101 0.000 1.034 141 V CA -0.562 61.814 62.300 0.125 0.000 0.893 141 V CB 2.222 34.115 31.823 0.116 0.000 0.982 141 V HN 0.485 nan 8.190 nan 0.000 0.452 142 V N 4.567 124.558 119.914 0.128 0.000 2.789 142 V HA 0.574 4.691 4.120 -0.005 0.000 0.311 142 V C -0.286 175.860 176.094 0.088 0.000 1.073 142 V CA -0.813 61.538 62.300 0.084 0.000 0.921 142 V CB 2.030 33.886 31.823 0.056 0.000 1.009 142 V HN 1.012 nan 8.190 nan 0.000 0.426 143 E N 2.100 122.334 120.200 0.056 0.000 2.264 143 E HA 0.913 5.260 4.350 -0.005 0.000 0.260 143 E C -0.271 176.353 176.600 0.040 0.000 0.961 143 E CA -0.967 55.462 56.400 0.049 0.000 0.834 143 E CB 2.664 32.388 29.700 0.040 0.000 1.230 143 E HN 0.982 nan 8.360 nan 0.000 0.412 144 G N 0.384 109.200 108.800 0.027 0.000 2.556 144 G HA2 0.401 4.358 3.960 -0.005 0.000 0.294 144 G HA3 0.401 4.358 3.960 -0.005 0.000 0.294 144 G C -1.661 173.221 174.900 -0.031 0.000 1.516 144 G CA -0.882 44.229 45.100 0.017 0.000 0.824 144 G HN 0.352 nan 8.290 nan 0.000 0.535 145 K N -0.257 120.106 120.400 -0.062 0.000 2.435 145 K HA 0.742 5.059 4.320 -0.005 0.000 0.251 145 K C -1.194 175.246 176.600 -0.268 0.000 0.954 145 K CA -0.921 55.221 56.287 -0.242 0.000 0.820 145 K CB 3.174 35.395 32.500 -0.466 0.000 1.292 145 K HN 0.281 nan 8.250 nan 0.000 0.436 146 V N 3.058 122.766 119.914 -0.343 0.000 2.444 146 V HA 0.400 4.517 4.120 -0.005 0.000 0.294 146 V C -1.199 174.755 176.094 -0.233 0.000 1.022 146 V CA -0.725 61.484 62.300 -0.152 0.000 0.850 146 V CB 0.689 32.493 31.823 -0.032 0.000 0.992 146 V HN 0.629 nan 8.190 nan 0.000 0.426 147 Y N 1.635 121.989 120.300 0.090 0.000 2.732 147 Y HA 0.734 5.281 4.550 -0.005 0.000 0.327 147 Y C 1.012 176.979 175.900 0.111 0.000 1.162 147 Y CA -0.862 57.291 58.100 0.090 0.000 1.238 147 Y CB 1.173 39.686 38.460 0.088 0.000 1.443 147 Y HN 0.631 nan 8.280 nan 0.000 0.584 148 T N -3.102 111.618 114.554 0.276 0.000 2.948 148 T HA 0.216 4.563 4.350 -0.005 0.000 0.285 148 T C 0.210 174.927 174.700 0.029 0.000 1.019 148 T CA -0.489 61.686 62.100 0.126 0.000 1.013 148 T CB 1.038 69.939 68.868 0.054 0.000 1.117 148 T HN 0.637 nan 8.240 nan 0.000 0.533 149 D N -0.512 119.710 120.400 -0.297 0.000 2.389 149 D HA -0.124 4.514 4.640 -0.005 0.000 0.221 149 D C 1.371 177.472 176.300 -0.333 0.000 0.974 149 D CA 1.134 54.601 54.000 -0.887 0.000 0.923 149 D CB -0.113 40.019 40.800 -1.113 0.000 0.892 149 D HN 0.684 nan 8.370 nan 0.000 0.518 150 Q N -1.302 118.420 119.800 -0.130 0.000 2.596 150 Q HA 0.442 4.779 4.340 -0.005 0.000 0.190 150 Q C 1.690 177.684 176.000 -0.009 0.000 0.905 150 Q CA 0.675 56.444 55.803 -0.057 0.000 0.846 150 Q CB 0.514 29.227 28.738 -0.042 0.000 1.117 150 Q HN 0.336 nan 8.270 nan 0.000 0.630 151 G N -0.452 108.366 108.800 0.031 0.000 4.476 151 G HA2 -0.003 3.954 3.960 -0.005 0.000 0.169 151 G HA3 -0.003 3.954 3.960 -0.005 0.000 0.169 151 G C -0.533 174.468 174.900 0.167 0.000 0.802 151 G CA -0.471 44.657 45.100 0.046 0.000 0.782 151 G HN 0.047 nan 8.290 nan 0.000 0.461 152 E N 1.737 122.020 120.200 0.140 0.000 2.413 152 E HA 0.424 4.771 4.350 -0.005 0.000 0.263 152 E C 0.073 176.795 176.600 0.203 0.000 1.015 152 E CA 0.495 56.983 56.400 0.147 0.000 0.916 152 E CB 0.663 30.413 29.700 0.083 0.000 0.947 152 E HN 0.042 nan 8.360 nan 0.000 0.440 153 T N 2.928 117.568 114.554 0.144 0.000 2.779 153 T HA 0.083 4.431 4.350 -0.005 0.000 0.296 153 T C 1.067 175.764 174.700 -0.005 0.000 0.938 153 T CA -0.432 61.665 62.100 -0.006 0.000 1.119 153 T CB 0.705 69.531 68.868 -0.069 0.000 0.891 153 T HN 0.227 nan 8.240 nan 0.000 0.526 154 V N 2.412 122.313 119.914 -0.021 0.000 2.599 154 V HA 0.349 4.466 4.120 -0.005 0.000 0.245 154 V C 1.066 177.174 176.094 0.023 0.000 1.046 154 V CA 1.347 63.668 62.300 0.034 0.000 1.065 154 V CB -0.346 31.517 31.823 0.067 0.000 0.703 154 V HN 1.013 nan 8.190 nan 0.000 0.464 158 T N -2.651 111.922 114.554 0.031 0.000 2.838 158 T HA 0.964 5.311 4.350 -0.005 0.000 0.292 158 T C 0.128 174.862 174.700 0.057 0.000 1.113 158 T CA -0.076 62.058 62.100 0.057 0.000 1.008 158 T CB 2.014 70.916 68.868 0.056 0.000 1.259 158 T HN 2.251 nan 8.240 nan 0.000 0.520 159 G N -0.366 108.495 108.800 0.101 0.000 2.559 159 G HA2 0.576 4.533 3.960 -0.005 0.000 0.291 159 G HA3 0.576 4.533 3.960 -0.005 0.000 0.291 159 G C -1.632 173.327 174.900 0.099 0.000 1.424 159 G CA -0.824 44.312 45.100 0.060 0.000 0.786 159 G HN 0.835 nan 8.290 nan 0.000 0.485 160 S N -0.798 114.869 115.700 -0.056 0.000 2.526 160 S HA 0.837 5.304 4.470 -0.005 0.000 0.293 160 S C -1.460 173.035 174.600 -0.175 0.000 1.092 160 S CA -0.356 57.860 58.200 0.025 0.000 0.980 160 S CB 1.213 64.436 63.200 0.038 0.000 1.048 160 S HN 0.403 nan 8.310 nan 0.000 0.483 161 F N 1.227 121.183 119.950 0.010 0.000 2.593 161 F HA 0.682 5.206 4.527 -0.005 0.000 0.320 161 F C -0.571 175.211 175.800 -0.029 0.000 1.060 161 F CA -0.985 57.043 58.000 0.046 0.000 0.940 161 F CB 1.166 40.171 39.000 0.008 0.000 1.268 161 F HN 0.440 nan 8.300 nan 0.000 0.475 162 F N 0.564 120.609 119.950 0.157 0.000 2.546 162 F HA 0.587 5.111 4.527 -0.005 0.000 0.320 162 F C -0.490 175.363 175.800 0.089 0.000 1.076 162 F CA -1.122 56.932 58.000 0.091 0.000 0.928 162 F CB 1.887 40.911 39.000 0.040 0.000 1.189 162 F HN -0.007 nan 8.300 nan 0.000 0.465 163 V N 5.385 125.412 119.914 0.189 0.000 2.397 163 V HA 0.010 4.127 4.120 -0.005 0.000 0.262 163 V C 0.185 176.372 176.094 0.154 0.000 1.047 163 V CA -0.397 61.980 62.300 0.129 0.000 1.003 163 V CB 0.166 32.028 31.823 0.065 0.000 1.037 163 V HN 0.524 nan 8.190 nan 0.000 0.480 164 L N 6.645 127.945 121.223 0.128 0.000 2.605 164 L HA -0.024 4.313 4.340 -0.005 0.000 0.296 164 L C 1.116 178.027 176.870 0.068 0.000 1.255 164 L CA 1.355 56.251 54.840 0.092 0.000 0.879 164 L CB -0.012 42.087 42.059 0.067 0.000 1.124 164 L HN 0.635 nan 8.230 nan 0.000 0.507 165 R N 2.376 122.907 120.500 0.052 0.000 2.615 165 R HA 0.214 4.551 4.340 -0.005 0.000 0.448 165 R C -0.047 176.264 176.300 0.019 0.000 1.009 165 R CA -0.328 55.794 56.100 0.037 0.000 1.111 165 R CB 0.236 30.562 30.300 0.044 0.000 1.461 165 R HN 0.719 nan 8.270 nan 0.000 0.587 166 S N 3.700 119.408 115.700 0.014 0.000 3.805 166 S HA -0.181 4.286 4.470 -0.005 0.000 0.456 166 S C 0.960 175.561 174.600 0.002 0.000 1.125 166 S CA 0.590 58.793 58.200 0.005 0.000 0.905 166 S CB -0.070 63.132 63.200 0.003 0.000 0.653 166 S HN 0.339 nan 8.310 nan 0.000 0.483 167 R N 0.000 120.499 120.500 -0.002 0.000 2.786 167 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 167 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 167 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535