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 1rfz_1_D DATA FIRST_RESID 8 DATA SEQUENCE NLEQTARRWL EERGVTVEKI AELVYYLQSK YHPDLTXEEC IENVNRVISK DATA SEQUENCE REVQNAILTG IQLDKLAEDG RLDEPLQSII RRDEGLYGVD EILALSIVNV DATA SEQUENCE YGSIGFTNYG YIDKQKPGIL QYLNDKSTGK CNTFLDDIVG AIAAAASSRL DATA SEQUENCE AHRA 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.466 175.510 -0.074 0.000 1.280 8 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 8 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 9 L N 1.300 122.475 121.223 -0.080 0.000 2.416 9 L HA 0.292 4.631 4.340 -0.001 0.000 0.188 9 L C 2.275 179.083 176.870 -0.103 0.000 1.145 9 L CA 0.927 55.697 54.840 -0.117 0.000 0.826 9 L CB -1.165 40.828 42.059 -0.109 0.000 1.064 9 L HN 0.056 nan 8.230 nan 0.000 0.490 10 E N 0.344 120.504 120.200 -0.067 0.000 2.217 10 E HA -0.367 3.982 4.350 -0.001 0.000 0.219 10 E C 1.965 178.538 176.600 -0.044 0.000 1.070 10 E CA 2.336 58.709 56.400 -0.046 0.000 0.889 10 E CB 0.019 29.703 29.700 -0.026 0.000 0.768 10 E HN 0.481 nan 8.360 nan 0.000 0.465 11 Q N -0.365 119.409 119.800 -0.042 0.000 1.856 11 Q HA -0.109 4.231 4.340 -0.001 0.000 0.228 11 Q C 2.090 178.066 176.000 -0.040 0.000 0.987 11 Q CA 3.051 58.839 55.803 -0.025 0.000 0.873 11 Q CB -0.870 27.860 28.738 -0.014 0.000 0.928 11 Q HN 0.195 nan 8.270 nan 0.000 0.425 12 T N 1.036 115.544 114.554 -0.077 0.000 2.731 12 T HA -0.387 3.962 4.350 -0.001 0.000 0.259 12 T C 1.692 176.266 174.700 -0.211 0.000 1.054 12 T CA 2.186 64.195 62.100 -0.153 0.000 1.158 12 T CB -1.205 67.440 68.868 -0.372 0.000 0.847 12 T HN 0.569 nan 8.240 nan 0.000 0.470 13 A N 1.426 124.117 122.820 -0.216 0.000 1.859 13 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 13 A C 2.330 179.936 177.584 0.036 0.000 1.209 13 A CA 2.324 54.285 52.037 -0.126 0.000 0.639 13 A CB -0.820 18.127 19.000 -0.089 0.000 0.835 13 A HN 0.470 nan 8.150 nan 0.000 0.450 14 R N -0.304 120.221 120.500 0.042 0.000 2.105 14 R HA -0.184 4.156 4.340 -0.001 0.000 0.239 14 R C 2.538 178.911 176.300 0.121 0.000 1.135 14 R CA 1.769 57.914 56.100 0.076 0.000 0.967 14 R CB -0.261 30.069 30.300 0.050 0.000 0.861 14 R HN 0.790 nan 8.270 nan 0.000 0.442 15 R N -1.272 119.321 120.500 0.155 0.000 2.148 15 R HA -0.104 4.235 4.340 -0.001 0.000 0.223 15 R C 1.518 177.984 176.300 0.278 0.000 1.088 15 R CA 1.118 57.331 56.100 0.189 0.000 0.985 15 R CB -0.492 29.924 30.300 0.193 0.000 0.880 15 R HN 0.159 nan 8.270 nan 0.000 0.451 16 W N 1.467 122.778 121.300 0.018 0.000 2.409 16 W HA 0.167 4.826 4.660 -0.001 0.000 0.299 16 W C 2.032 178.569 176.519 0.029 0.000 1.203 16 W CA 0.429 57.786 57.345 0.019 0.000 1.298 16 W CB -0.490 28.978 29.460 0.015 0.000 1.127 16 W HN -0.034 nan 8.180 nan 0.000 0.528 17 L N -0.024 121.363 121.223 0.273 0.000 1.989 17 L HA -0.249 4.091 4.340 -0.001 0.000 0.211 17 L C 2.321 179.272 176.870 0.135 0.000 1.071 17 L CA 1.732 56.677 54.840 0.176 0.000 0.749 17 L CB -0.757 41.381 42.059 0.133 0.000 0.890 17 L HN -0.009 nan 8.230 nan 0.000 0.431 18 E N -0.260 120.011 120.200 0.119 0.000 2.051 18 E HA -0.258 4.091 4.350 -0.001 0.000 0.192 18 E C 2.040 178.682 176.600 0.070 0.000 0.991 18 E CA 1.103 57.553 56.400 0.084 0.000 0.799 18 E CB -0.094 29.648 29.700 0.071 0.000 0.748 18 E HN 0.411 nan 8.360 nan 0.000 0.449 19 E N 0.083 120.323 120.200 0.066 0.000 2.253 19 E HA -0.254 4.096 4.350 -0.001 0.000 0.202 19 E C 1.934 178.541 176.600 0.013 0.000 1.014 19 E CA 0.961 57.369 56.400 0.014 0.000 0.823 19 E CB 0.137 29.805 29.700 -0.053 0.000 0.736 19 E HN 0.085 nan 8.360 nan 0.000 0.478 20 R N -1.862 118.666 120.500 0.048 0.000 2.175 20 R HA 0.100 4.440 4.340 -0.001 0.000 0.202 20 R C 1.550 177.916 176.300 0.110 0.000 1.018 20 R CA 1.042 57.181 56.100 0.065 0.000 1.029 20 R CB 0.829 31.175 30.300 0.077 0.000 0.959 20 R HN 0.262 nan 8.270 nan 0.000 0.480 21 G N 0.108 108.974 108.800 0.110 0.000 2.407 21 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.210 21 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.210 21 G C -0.549 174.422 174.900 0.118 0.000 1.015 21 G CA -0.420 44.751 45.100 0.118 0.000 0.807 21 G HN 0.037 nan 8.290 nan 0.000 0.539 22 V N 0.860 120.841 119.914 0.112 0.000 2.555 22 V HA 0.874 4.993 4.120 -0.001 0.000 0.302 22 V C 0.249 176.390 176.094 0.078 0.000 1.038 22 V CA 0.061 62.424 62.300 0.104 0.000 0.887 22 V CB 1.818 33.714 31.823 0.121 0.000 0.991 22 V HN 0.396 nan 8.190 nan 0.000 0.434 23 T N 2.401 116.992 114.554 0.062 0.000 2.893 23 T HA 0.379 4.728 4.350 -0.001 0.000 0.291 23 T C 0.812 175.539 174.700 0.045 0.000 1.028 23 T CA -0.414 61.714 62.100 0.048 0.000 0.995 23 T CB 1.801 70.687 68.868 0.030 0.000 1.051 23 T HN 0.290 nan 8.240 nan 0.000 0.470 24 V N 3.137 123.074 119.914 0.039 0.000 3.099 24 V HA -0.075 4.045 4.120 -0.001 0.000 0.269 24 V C 2.263 178.372 176.094 0.025 0.000 1.150 24 V CA 1.748 64.067 62.300 0.033 0.000 1.165 24 V CB -1.023 30.815 31.823 0.025 0.000 0.756 24 V HN 0.756 nan 8.190 nan 0.000 0.527 25 E N 0.810 121.023 120.200 0.022 0.000 2.024 25 E HA -0.068 4.282 4.350 -0.001 0.000 0.190 25 E C 2.188 178.800 176.600 0.020 0.000 0.974 25 E CA 1.003 57.410 56.400 0.011 0.000 0.810 25 E CB -0.231 29.470 29.700 0.002 0.000 0.775 25 E HN 0.446 nan 8.360 nan 0.000 0.453 26 K N 0.205 120.622 120.400 0.028 0.000 2.147 26 K HA -0.034 4.285 4.320 -0.001 0.000 0.205 26 K C 2.071 178.706 176.600 0.059 0.000 1.049 26 K CA 0.900 57.211 56.287 0.039 0.000 0.936 26 K CB -0.206 32.319 32.500 0.042 0.000 0.722 26 K HN 0.151 nan 8.250 nan 0.000 0.446 27 I N 0.453 121.059 120.570 0.060 0.000 2.127 27 I HA -0.332 3.837 4.170 -0.001 0.000 0.241 27 I C 2.320 178.478 176.117 0.068 0.000 1.075 27 I CA 1.413 62.755 61.300 0.069 0.000 1.334 27 I CB -0.439 37.598 38.000 0.061 0.000 1.040 27 I HN 0.185 nan 8.210 nan 0.000 0.405 28 A N 0.280 123.131 122.820 0.053 0.000 1.972 28 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 28 A C 2.140 179.781 177.584 0.095 0.000 1.169 28 A CA 1.538 53.608 52.037 0.056 0.000 0.635 28 A CB -0.607 18.407 19.000 0.024 0.000 0.810 28 A HN 0.472 nan 8.150 nan 0.000 0.446 29 E N -0.293 119.957 120.200 0.083 0.000 2.267 29 E HA -0.143 4.206 4.350 -0.001 0.000 0.197 29 E C 1.759 178.474 176.600 0.191 0.000 0.998 29 E CA 0.854 57.327 56.400 0.120 0.000 0.830 29 E CB -0.226 29.516 29.700 0.069 0.000 0.751 29 E HN 0.656 nan 8.360 nan 0.000 0.491 30 L N 0.009 121.325 121.223 0.155 0.000 2.102 30 L HA -0.100 4.239 4.340 -0.001 0.000 0.202 30 L C 2.400 179.374 176.870 0.173 0.000 1.076 30 L CA 0.498 55.445 54.840 0.179 0.000 0.761 30 L CB -0.281 41.861 42.059 0.138 0.000 0.921 30 L HN 0.022 nan 8.230 nan 0.000 0.444 31 V N -0.698 119.291 119.914 0.125 0.000 2.469 31 V HA -0.329 3.790 4.120 -0.001 0.000 0.251 31 V C 2.228 178.387 176.094 0.109 0.000 1.064 31 V CA 1.724 64.072 62.300 0.080 0.000 1.066 31 V CB -0.814 31.042 31.823 0.054 0.000 0.667 31 V HN 0.405 nan 8.190 nan 0.000 0.461 32 Y N -0.063 120.262 120.300 0.041 0.000 2.242 32 Y HA -0.246 4.303 4.550 -0.001 0.000 0.291 32 Y C 2.412 178.354 175.900 0.070 0.000 1.137 32 Y CA 1.524 59.651 58.100 0.044 0.000 1.181 32 Y CB -0.442 38.046 38.460 0.047 0.000 0.989 32 Y HN 0.373 nan 8.280 nan 0.000 0.527 33 Y N -0.304 119.943 120.300 -0.089 0.000 2.200 33 Y HA -0.135 4.414 4.550 -0.001 0.000 0.290 33 Y C 1.805 177.550 175.900 -0.259 0.000 1.137 33 Y CA 1.321 59.307 58.100 -0.190 0.000 1.163 33 Y CB -0.692 37.728 38.460 -0.067 0.000 0.988 33 Y HN 0.123 nan 8.280 nan 0.000 0.518 34 L N 0.212 121.203 121.223 -0.386 0.000 2.275 34 L HA -0.117 4.222 4.340 -0.001 0.000 0.215 34 L C 1.386 177.961 176.870 -0.491 0.000 1.119 34 L CA 1.679 56.209 54.840 -0.516 0.000 0.790 34 L CB -0.662 41.242 42.059 -0.258 0.000 0.919 34 L HN 0.361 nan 8.230 nan 0.000 0.443 35 Q N -2.790 116.799 119.800 -0.352 0.000 2.086 35 Q HA 0.129 4.468 4.340 -0.001 0.000 0.220 35 Q C 1.673 177.519 176.000 -0.257 0.000 0.792 35 Q CA 0.098 55.740 55.803 -0.268 0.000 1.062 35 Q CB 0.666 29.437 28.738 0.055 0.000 1.198 35 Q HN 0.221 nan 8.270 nan 0.000 0.466 36 S N 1.826 117.258 115.700 -0.446 0.000 2.368 36 S HA -0.171 4.298 4.470 -0.001 0.000 0.224 36 S C 1.833 176.260 174.600 -0.289 0.000 1.029 36 S CA 1.599 59.481 58.200 -0.529 0.000 0.988 36 S CB 0.163 62.887 63.200 -0.793 0.000 0.838 36 S HN 0.464 nan 8.310 nan 0.000 0.462 37 K N -0.475 119.722 120.400 -0.339 0.000 2.211 37 K HA -0.079 4.240 4.320 -0.001 0.000 0.203 37 K C 1.606 178.209 176.600 0.004 0.000 1.050 37 K CA 1.450 57.616 56.287 -0.202 0.000 0.945 37 K CB -0.512 31.808 32.500 -0.300 0.000 0.732 37 K HN 0.594 nan 8.250 nan 0.000 0.451 38 Y N -0.219 119.947 120.300 -0.224 0.000 2.503 38 Y HA 0.103 4.652 4.550 -0.001 0.000 0.278 38 Y C 0.756 176.366 175.900 -0.483 0.000 1.111 38 Y CA -0.426 57.464 58.100 -0.350 0.000 1.270 38 Y CB 0.513 38.715 38.460 -0.429 0.000 1.063 38 Y HN 0.149 nan 8.280 nan 0.000 0.548 39 H N -0.685 118.427 119.070 0.070 0.000 2.535 39 H HA 0.207 4.763 4.556 -0.001 0.000 0.232 39 H C -2.172 173.177 175.328 0.035 0.000 1.405 39 H CA -1.903 54.174 56.048 0.047 0.000 1.224 39 H CB 0.546 30.334 29.762 0.045 0.000 1.763 39 H HN 0.203 nan 8.280 nan 0.000 0.529 40 P HA -0.154 nan 4.420 nan 0.000 0.218 40 P C 0.781 178.155 177.300 0.124 0.000 1.146 40 P CA 1.300 64.453 63.100 0.089 0.000 0.813 40 P CB 0.393 32.126 31.700 0.055 0.000 0.778 41 D N 0.191 120.665 120.400 0.124 0.000 2.517 41 D HA 0.269 4.909 4.640 -0.001 0.000 0.220 41 D C -0.595 175.772 176.300 0.112 0.000 1.158 41 D CA 0.027 54.090 54.000 0.104 0.000 0.992 41 D CB -0.344 40.508 40.800 0.087 0.000 1.058 41 D HN -0.100 nan 8.370 nan 0.000 0.516 42 L N 1.607 122.902 121.223 0.120 0.000 2.724 42 L HA 0.244 4.583 4.340 -0.001 0.000 0.258 42 L C -0.167 176.759 176.870 0.092 0.000 0.967 42 L CA -0.480 54.422 54.840 0.103 0.000 0.891 42 L CB 1.971 44.108 42.059 0.130 0.000 1.456 42 L HN 0.165 nan 8.230 nan 0.000 0.416 46 E N 1.394 121.582 120.200 -0.020 0.000 2.013 46 E HA -0.200 4.150 4.350 -0.001 0.000 0.202 46 E C 1.756 178.348 176.600 -0.013 0.000 1.018 46 E CA 2.851 59.242 56.400 -0.016 0.000 0.834 46 E CB -0.538 29.155 29.700 -0.011 0.000 0.770 46 E HN 0.478 nan 8.360 nan 0.000 0.459 47 C N 0.367 119.671 119.300 0.007 0.000 2.318 47 C HA -0.255 4.205 4.460 -0.001 0.000 0.272 47 C C 2.620 177.609 174.990 -0.002 0.000 1.156 47 C CA 1.412 60.442 59.018 0.020 0.000 1.783 47 C CB -1.478 26.298 27.740 0.061 0.000 2.023 47 C HN 0.534 nan 8.230 nan 0.000 0.437 48 I N 0.620 121.186 120.570 -0.007 0.000 2.185 48 I HA -0.261 3.908 4.170 -0.001 0.000 0.246 48 I C 2.549 178.661 176.117 -0.009 0.000 1.088 48 I CA 1.638 62.933 61.300 -0.007 0.000 1.347 48 I CB -0.702 37.290 38.000 -0.013 0.000 1.041 48 I HN 0.450 nan 8.210 nan 0.000 0.415 49 E N 0.512 120.703 120.200 -0.014 0.000 2.208 49 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 49 E C 1.820 178.406 176.600 -0.024 0.000 0.988 49 E CA 0.637 57.029 56.400 -0.014 0.000 0.828 49 E CB -0.321 29.371 29.700 -0.013 0.000 0.763 49 E HN 0.550 nan 8.360 nan 0.000 0.478 50 N N 0.544 119.218 118.700 -0.043 0.000 2.135 50 N HA -0.098 4.641 4.740 -0.001 0.000 0.186 50 N C 2.085 177.547 175.510 -0.079 0.000 1.027 50 N CA 0.835 53.832 53.050 -0.088 0.000 0.849 50 N CB -0.218 38.200 38.487 -0.116 0.000 1.002 50 N HN -0.011 nan 8.380 nan 0.000 0.425 51 V N 2.601 122.488 119.914 -0.045 0.000 2.324 51 V HA -0.234 3.885 4.120 -0.001 0.000 0.250 51 V C 1.944 178.038 176.094 0.001 0.000 1.060 51 V CA 1.452 63.742 62.300 -0.017 0.000 1.042 51 V CB -0.567 31.258 31.823 0.004 0.000 0.650 51 V HN 0.310 nan 8.190 nan 0.000 0.450 52 N N 0.005 118.706 118.700 0.002 0.000 2.188 52 N HA -0.113 4.627 4.740 -0.001 0.000 0.184 52 N C 1.945 177.469 175.510 0.023 0.000 1.018 52 N CA 1.037 54.095 53.050 0.012 0.000 0.858 52 N CB -0.312 38.180 38.487 0.008 0.000 0.989 52 N HN 0.401 nan 8.380 nan 0.000 0.426 53 R N 0.509 121.023 120.500 0.024 0.000 2.115 53 R HA 0.077 4.416 4.340 -0.001 0.000 0.226 53 R C 2.148 178.524 176.300 0.127 0.000 1.100 53 R CA 0.297 56.436 56.100 0.065 0.000 0.980 53 R CB -0.863 29.477 30.300 0.066 0.000 0.875 53 R HN 0.111 nan 8.270 nan 0.000 0.445 54 V N 1.753 121.722 119.914 0.091 0.000 2.261 54 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 54 V C 2.328 178.491 176.094 0.115 0.000 1.047 54 V CA 1.664 64.065 62.300 0.169 0.000 1.015 54 V CB -0.380 31.480 31.823 0.061 0.000 0.642 54 V HN 0.182 nan 8.190 nan 0.000 0.446 55 I N 1.245 121.853 120.570 0.064 0.000 2.916 55 I HA -0.151 4.018 4.170 -0.001 0.000 0.267 55 I C 2.363 178.496 176.117 0.027 0.000 1.263 55 I CA 1.423 62.748 61.300 0.041 0.000 1.471 55 I CB -0.504 37.516 38.000 0.033 0.000 1.089 55 I HN 0.463 nan 8.210 nan 0.000 0.468 56 S N -0.119 115.603 115.700 0.038 0.000 2.496 56 S HA 0.016 4.486 4.470 -0.001 0.000 0.224 56 S C 0.942 175.549 174.600 0.011 0.000 0.996 56 S CA 0.040 58.253 58.200 0.022 0.000 0.927 56 S CB -0.158 63.059 63.200 0.029 0.000 0.774 56 S HN 0.302 nan 8.310 nan 0.000 0.524 57 K N 1.745 122.156 120.400 0.019 0.000 2.258 57 K HA 0.282 4.602 4.320 -0.001 0.000 0.284 57 K C 1.168 177.751 176.600 -0.027 0.000 1.051 57 K CA -0.530 55.748 56.287 -0.015 0.000 0.923 57 K CB 0.855 33.332 32.500 -0.039 0.000 1.046 57 K HN 0.158 nan 8.250 nan 0.000 0.474 58 R N 2.414 122.890 120.500 -0.039 0.000 2.136 58 R HA -0.248 4.091 4.340 -0.001 0.000 0.242 58 R C 1.127 177.400 176.300 -0.045 0.000 1.131 58 R CA 1.883 57.956 56.100 -0.045 0.000 0.937 58 R CB 0.042 30.315 30.300 -0.046 0.000 0.863 58 R HN 0.643 nan 8.270 nan 0.000 0.435 59 E N -0.043 120.130 120.200 -0.045 0.000 2.169 59 E HA -0.204 4.145 4.350 -0.001 0.000 0.202 59 E C 2.028 178.612 176.600 -0.028 0.000 1.016 59 E CA 1.614 57.990 56.400 -0.039 0.000 0.817 59 E CB -0.232 29.441 29.700 -0.046 0.000 0.736 59 E HN 0.300 nan 8.360 nan 0.000 0.462 60 V N 1.138 121.039 119.914 -0.021 0.000 2.323 60 V HA -0.248 3.872 4.120 -0.001 0.000 0.244 60 V C 2.386 178.473 176.094 -0.012 0.000 1.041 60 V CA 1.783 64.082 62.300 -0.001 0.000 1.025 60 V CB -0.511 31.325 31.823 0.022 0.000 0.656 60 V HN 0.252 nan 8.190 nan 0.000 0.451 61 Q N 0.143 119.924 119.800 -0.032 0.000 2.084 61 Q HA -0.229 4.111 4.340 -0.001 0.000 0.202 61 Q C 2.150 178.097 176.000 -0.088 0.000 0.978 61 Q CA 1.737 57.501 55.803 -0.064 0.000 0.844 61 Q CB -0.403 28.288 28.738 -0.077 0.000 0.898 61 Q HN 0.570 nan 8.270 nan 0.000 0.426 62 N N 0.200 118.857 118.700 -0.071 0.000 2.334 62 N HA -0.179 4.561 4.740 -0.001 0.000 0.187 62 N C 1.192 176.669 175.510 -0.055 0.000 1.016 62 N CA 1.336 54.343 53.050 -0.071 0.000 0.879 62 N CB -0.035 38.422 38.487 -0.050 0.000 0.965 62 N HN 0.345 nan 8.380 nan 0.000 0.438 63 A N 0.078 122.879 122.820 -0.031 0.000 1.884 63 A HA 0.144 4.464 4.320 -0.001 0.000 0.212 63 A C 2.087 179.675 177.584 0.008 0.000 1.265 63 A CA 0.452 52.489 52.037 0.000 0.000 0.626 63 A CB -0.642 18.374 19.000 0.028 0.000 0.943 63 A HN 0.213 nan 8.150 nan 0.000 0.466 64 I N 0.471 121.052 120.570 0.018 0.000 2.161 64 I HA -0.400 3.770 4.170 -0.001 0.000 0.246 64 I C 2.436 178.586 176.117 0.055 0.000 1.048 64 I CA 1.636 62.967 61.300 0.051 0.000 1.314 64 I CB -0.637 37.385 38.000 0.037 0.000 1.014 64 I HN 0.329 nan 8.210 nan 0.000 0.418 65 L N -0.032 121.149 121.223 -0.070 0.000 1.970 65 L HA -0.223 4.117 4.340 -0.001 0.000 0.212 65 L C 2.745 179.653 176.870 0.064 0.000 1.071 65 L CA 2.230 56.985 54.840 -0.142 0.000 0.751 65 L CB -1.170 40.651 42.059 -0.396 0.000 0.889 65 L HN 0.334 nan 8.230 nan 0.000 0.432 66 T N -0.310 114.237 114.554 -0.012 0.000 2.684 66 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 66 T C 1.801 176.433 174.700 -0.114 0.000 1.036 66 T CA 1.327 63.407 62.100 -0.034 0.000 1.148 66 T CB -0.811 68.035 68.868 -0.037 0.000 0.863 66 T HN 0.559 nan 8.240 nan 0.000 0.436 67 G N 1.832 110.590 108.800 -0.071 0.000 2.587 67 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 67 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 67 G C 1.513 176.322 174.900 -0.151 0.000 1.240 67 G CA 0.937 45.960 45.100 -0.129 0.000 0.794 67 G HN 0.527 nan 8.290 nan 0.000 0.580 68 I N 0.767 121.377 120.570 0.068 0.000 2.361 68 I HA -0.192 3.977 4.170 -0.001 0.000 0.251 68 I C 2.798 178.940 176.117 0.042 0.000 1.133 68 I CA 1.489 62.852 61.300 0.105 0.000 1.413 68 I CB -0.353 37.780 38.000 0.220 0.000 1.073 68 I HN 0.256 nan 8.210 nan 0.000 0.424 69 Q N 1.817 121.679 119.800 0.103 0.000 2.112 69 Q HA -0.208 4.131 4.340 -0.001 0.000 0.206 69 Q C 2.096 178.056 176.000 -0.066 0.000 0.987 69 Q CA 1.990 57.833 55.803 0.067 0.000 0.858 69 Q CB -0.361 28.462 28.738 0.142 0.000 0.905 69 Q HN 0.526 nan 8.270 nan 0.000 0.420 70 L N -0.015 121.089 121.223 -0.199 0.000 2.072 70 L HA -0.144 4.195 4.340 -0.001 0.000 0.205 70 L C 2.107 178.910 176.870 -0.113 0.000 1.079 70 L CA 1.238 55.929 54.840 -0.248 0.000 0.752 70 L CB -0.648 41.031 42.059 -0.634 0.000 0.906 70 L HN 0.292 nan 8.230 nan 0.000 0.436 71 D N 0.415 120.772 120.400 -0.071 0.000 2.116 71 D HA -0.235 4.404 4.640 -0.001 0.000 0.193 71 D C 2.108 178.417 176.300 0.015 0.000 0.998 71 D CA 1.465 55.507 54.000 0.070 0.000 0.836 71 D CB 0.030 40.899 40.800 0.115 0.000 0.951 71 D HN 0.234 nan 8.370 nan 0.000 0.449 72 K N 0.422 120.807 120.400 -0.026 0.000 2.025 72 K HA -0.019 4.300 4.320 -0.001 0.000 0.207 72 K C 2.394 178.966 176.600 -0.046 0.000 1.049 72 K CA 0.353 56.608 56.287 -0.053 0.000 0.933 72 K CB -0.179 32.254 32.500 -0.112 0.000 0.714 72 K HN 0.042 nan 8.250 nan 0.000 0.438 73 L N 0.269 121.463 121.223 -0.048 0.000 2.187 73 L HA -0.190 4.149 4.340 -0.001 0.000 0.213 73 L C 2.247 179.105 176.870 -0.020 0.000 1.100 73 L CA 1.171 55.989 54.840 -0.036 0.000 0.765 73 L CB -0.233 41.805 42.059 -0.034 0.000 0.904 73 L HN 0.320 nan 8.230 nan 0.000 0.437 74 A N -1.015 121.800 122.820 -0.008 0.000 1.943 74 A HA -0.153 4.167 4.320 -0.001 0.000 0.213 74 A C 2.190 179.772 177.584 -0.004 0.000 1.181 74 A CA 0.834 52.872 52.037 0.003 0.000 0.653 74 A CB -0.248 18.770 19.000 0.029 0.000 0.833 74 A HN 0.413 nan 8.150 nan 0.000 0.451 75 E N 0.320 120.517 120.200 -0.004 0.000 2.077 75 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 75 E C 0.407 176.998 176.600 -0.015 0.000 0.989 75 E CA 1.476 57.870 56.400 -0.010 0.000 0.800 75 E CB -0.111 29.582 29.700 -0.011 0.000 0.746 75 E HN 0.522 nan 8.360 nan 0.000 0.452 76 D N -0.319 120.069 120.400 -0.021 0.000 2.328 76 D HA 0.067 4.706 4.640 -0.001 0.000 0.221 76 D C 0.410 176.699 176.300 -0.018 0.000 1.072 76 D CA 0.691 54.678 54.000 -0.022 0.000 0.850 76 D CB 0.255 41.036 40.800 -0.031 0.000 0.922 76 D HN 0.319 nan 8.370 nan 0.000 0.516 77 G N 2.429 111.220 108.800 -0.015 0.000 2.266 77 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.269 77 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.269 77 G C 0.786 175.679 174.900 -0.011 0.000 0.863 77 G CA 0.205 45.297 45.100 -0.012 0.000 1.268 77 G HN 0.237 nan 8.290 nan 0.000 0.426 78 R N 0.071 120.564 120.500 -0.011 0.000 2.466 78 R HA 0.230 4.569 4.340 -0.001 0.000 0.279 78 R C 0.677 176.975 176.300 -0.004 0.000 0.976 78 R CA -0.254 55.841 56.100 -0.008 0.000 1.081 78 R CB 0.003 30.297 30.300 -0.010 0.000 1.215 78 R HN 0.511 nan 8.270 nan 0.000 0.546 79 L N 1.959 123.181 121.223 -0.003 0.000 2.305 79 L HA 0.200 4.539 4.340 -0.001 0.000 0.281 79 L C 0.053 176.925 176.870 0.003 0.000 1.085 79 L CA -0.490 54.352 54.840 0.002 0.000 0.813 79 L CB 1.095 43.157 42.059 0.003 0.000 1.157 79 L HN -0.053 nan 8.230 nan 0.000 0.436 80 D N 2.839 123.244 120.400 0.008 0.000 2.399 80 D HA 0.082 4.721 4.640 -0.001 0.000 0.241 80 D C 0.102 176.407 176.300 0.009 0.000 1.133 80 D CA -0.110 53.895 54.000 0.009 0.000 0.890 80 D CB 1.085 41.893 40.800 0.013 0.000 1.201 80 D HN 0.376 nan 8.370 nan 0.000 0.432 81 E N 1.381 121.585 120.200 0.006 0.000 2.349 81 E HA 0.146 4.495 4.350 -0.001 0.000 0.265 81 E C -1.278 175.329 176.600 0.011 0.000 1.064 81 E CA -1.285 55.117 56.400 0.004 0.000 0.886 81 E CB 0.802 30.502 29.700 0.001 0.000 1.036 81 E HN 0.327 nan 8.360 nan 0.000 0.413 82 P HA 0.095 nan 4.420 nan 0.000 0.253 82 P C 1.304 178.599 177.300 -0.008 0.000 1.260 82 P CA 0.135 63.237 63.100 0.003 0.000 0.800 82 P CB 0.394 32.099 31.700 0.007 0.000 1.162 83 L N -0.119 121.108 121.223 0.006 0.000 2.013 83 L HA -0.262 4.077 4.340 -0.001 0.000 0.212 83 L C 2.752 179.600 176.870 -0.038 0.000 1.073 83 L CA 1.861 56.700 54.840 -0.001 0.000 0.753 83 L CB -0.418 41.664 42.059 0.039 0.000 0.890 83 L HN 0.069 nan 8.230 nan 0.000 0.432 84 Q N 0.015 119.803 119.800 -0.019 0.000 1.967 84 Q HA -0.241 4.099 4.340 -0.001 0.000 0.210 84 Q C 2.165 178.138 176.000 -0.045 0.000 1.005 84 Q CA 2.919 58.708 55.803 -0.024 0.000 0.862 84 Q CB -0.628 28.101 28.738 -0.014 0.000 0.939 84 Q HN 0.414 nan 8.270 nan 0.000 0.417 85 S N 0.186 115.862 115.700 -0.041 0.000 2.359 85 S HA -0.199 4.271 4.470 -0.001 0.000 0.223 85 S C 1.958 176.507 174.600 -0.085 0.000 1.039 85 S CA 1.559 59.730 58.200 -0.048 0.000 1.042 85 S CB -0.653 62.527 63.200 -0.033 0.000 0.915 85 S HN 0.456 nan 8.310 nan 0.000 0.439 86 I N 1.311 121.813 120.570 -0.114 0.000 2.087 86 I HA -0.277 3.893 4.170 -0.001 0.000 0.240 86 I C 2.186 178.108 176.117 -0.324 0.000 1.054 86 I CA 1.626 62.803 61.300 -0.204 0.000 1.311 86 I CB -0.573 37.273 38.000 -0.256 0.000 1.024 86 I HN 0.262 nan 8.210 nan 0.000 0.402 87 I N -0.005 120.354 120.570 -0.351 0.000 2.179 87 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 87 I C 2.779 178.825 176.117 -0.117 0.000 1.088 87 I CA 1.105 62.239 61.300 -0.277 0.000 1.357 87 I CB -0.360 37.605 38.000 -0.060 0.000 1.051 87 I HN 0.181 nan 8.210 nan 0.000 0.409 88 R N 1.806 122.259 120.500 -0.078 0.000 2.103 88 R HA -0.145 4.194 4.340 -0.001 0.000 0.242 88 R C 1.896 178.164 176.300 -0.053 0.000 1.142 88 R CA 1.626 57.699 56.100 -0.044 0.000 0.960 88 R CB -0.364 29.914 30.300 -0.036 0.000 0.858 88 R HN 0.324 nan 8.270 nan 0.000 0.439 89 R N 0.466 120.923 120.500 -0.071 0.000 2.335 89 R HA 0.058 4.397 4.340 -0.001 0.000 0.223 89 R C -0.110 176.151 176.300 -0.065 0.000 0.940 89 R CA 0.412 56.477 56.100 -0.059 0.000 1.086 89 R CB -0.301 29.968 30.300 -0.052 0.000 1.073 89 R HN 0.128 nan 8.270 nan 0.000 0.504 90 D N 2.581 122.930 120.400 -0.085 0.000 2.779 90 D HA -0.183 4.456 4.640 -0.001 0.000 0.223 90 D C -0.762 175.506 176.300 -0.052 0.000 1.227 90 D CA 0.796 54.748 54.000 -0.080 0.000 0.653 90 D CB -0.712 40.056 40.800 -0.054 0.000 0.973 90 D HN 0.214 nan 8.370 nan 0.000 0.402 91 E N -0.694 119.469 120.200 -0.062 0.000 2.417 91 E HA 0.354 4.703 4.350 -0.001 0.000 0.261 91 E C 1.689 178.315 176.600 0.044 0.000 1.000 91 E CA 0.752 57.148 56.400 -0.007 0.000 0.919 91 E CB 0.454 30.151 29.700 -0.004 0.000 0.955 91 E HN 0.367 nan 8.360 nan 0.000 0.455 92 G N 3.830 112.646 108.800 0.027 0.000 2.448 92 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.219 92 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.219 92 G C 0.959 175.886 174.900 0.044 0.000 1.127 92 G CA 0.419 45.536 45.100 0.029 0.000 0.766 92 G HN 0.537 nan 8.290 nan 0.000 0.552 93 L N -0.887 120.372 121.223 0.060 0.000 2.607 93 L HA 0.317 4.656 4.340 -0.001 0.000 0.228 93 L C 0.365 177.292 176.870 0.095 0.000 1.123 93 L CA -0.545 54.329 54.840 0.058 0.000 0.890 93 L CB 0.117 42.204 42.059 0.047 0.000 1.103 93 L HN 0.213 nan 8.230 nan 0.000 0.468 94 Y N -0.046 120.237 120.300 -0.028 0.000 2.326 94 Y HA 0.477 5.026 4.550 -0.002 0.000 0.337 94 Y C 0.989 176.856 175.900 -0.054 0.000 1.023 94 Y CA -0.577 57.502 58.100 -0.034 0.000 1.143 94 Y CB 1.612 40.046 38.460 -0.044 0.000 1.183 94 Y HN -0.086 nan 8.280 nan 0.000 0.485 95 G N 3.599 112.172 108.800 -0.379 0.000 3.528 95 G HA2 0.038 3.997 3.960 -0.001 0.000 0.266 95 G HA3 0.038 3.997 3.960 -0.001 0.000 0.266 95 G C 0.796 175.476 174.900 -0.367 0.000 1.004 95 G CA 0.219 45.158 45.100 -0.269 0.000 0.853 95 G HN 0.635 nan 8.290 nan 0.000 0.501 96 V N 2.166 121.635 119.914 -0.743 0.000 2.568 96 V HA -0.207 3.912 4.120 -0.001 0.000 0.253 96 V C 2.701 178.748 176.094 -0.079 0.000 1.072 96 V CA 2.328 64.401 62.300 -0.379 0.000 1.084 96 V CB -0.272 31.336 31.823 -0.359 0.000 0.676 96 V HN 0.623 nan 8.190 nan 0.000 0.469 97 D N 0.368 120.624 120.400 -0.240 0.000 2.077 97 D HA -0.245 4.394 4.640 -0.001 0.000 0.196 97 D C 1.796 178.083 176.300 -0.020 0.000 0.986 97 D CA 1.340 55.175 54.000 -0.276 0.000 0.829 97 D CB -0.383 39.953 40.800 -0.773 0.000 0.983 97 D HN 0.475 nan 8.370 nan 0.000 0.453 98 E N 0.401 120.581 120.200 -0.034 0.000 2.331 98 E HA -0.095 4.255 4.350 -0.001 0.000 0.199 98 E C 2.255 178.851 176.600 -0.007 0.000 1.008 98 E CA 0.387 56.812 56.400 0.041 0.000 0.843 98 E CB -0.138 29.609 29.700 0.079 0.000 0.761 98 E HN 0.437 nan 8.360 nan 0.000 0.507 99 I N 0.207 120.770 120.570 -0.013 0.000 2.233 99 I HA -0.260 3.909 4.170 -0.001 0.000 0.243 99 I C 2.108 178.233 176.117 0.013 0.000 1.093 99 I CA 0.884 62.178 61.300 -0.009 0.000 1.380 99 I CB -0.128 37.864 38.000 -0.014 0.000 1.067 99 I HN 0.144 nan 8.210 nan 0.000 0.413 100 L N 0.471 121.732 121.223 0.063 0.000 2.056 100 L HA -0.187 4.153 4.340 -0.001 0.000 0.207 100 L C 2.897 179.784 176.870 0.028 0.000 1.078 100 L CA 1.258 56.144 54.840 0.077 0.000 0.749 100 L CB -0.743 41.414 42.059 0.165 0.000 0.901 100 L HN 0.248 nan 8.230 nan 0.000 0.433 101 A N 0.265 123.090 122.820 0.007 0.000 1.917 101 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 101 A C 2.258 179.679 177.584 -0.272 0.000 1.182 101 A CA 1.663 53.629 52.037 -0.119 0.000 0.633 101 A CB -0.748 18.166 19.000 -0.143 0.000 0.819 101 A HN 0.372 nan 8.150 nan 0.000 0.448 102 L N 0.155 121.261 121.223 -0.195 0.000 2.056 102 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 102 L C 3.112 179.993 176.870 0.019 0.000 1.078 102 L CA 1.628 56.426 54.840 -0.070 0.000 0.749 102 L CB -0.451 41.620 42.059 0.021 0.000 0.901 102 L HN 0.665 nan 8.230 nan 0.000 0.433 103 S N 0.076 115.779 115.700 0.005 0.000 2.383 103 S HA -0.202 4.268 4.470 -0.001 0.000 0.229 103 S C 1.905 176.500 174.600 -0.008 0.000 1.030 103 S CA 1.078 59.287 58.200 0.015 0.000 1.002 103 S CB -0.629 62.577 63.200 0.010 0.000 0.829 103 S HN 0.341 nan 8.310 nan 0.000 0.467 104 I N 1.290 121.846 120.570 -0.024 0.000 2.090 104 I HA -0.144 4.025 4.170 -0.001 0.000 0.236 104 I C 2.544 178.635 176.117 -0.043 0.000 1.064 104 I CA 1.437 62.727 61.300 -0.017 0.000 1.324 104 I CB -0.638 37.363 38.000 0.002 0.000 1.044 104 I HN 0.213 nan 8.210 nan 0.000 0.399 105 V N 1.163 121.002 119.914 -0.125 0.000 2.453 105 V HA -0.313 3.807 4.120 -0.001 0.000 0.252 105 V C 2.191 178.085 176.094 -0.333 0.000 1.068 105 V CA 1.922 64.075 62.300 -0.246 0.000 1.070 105 V CB -0.961 30.611 31.823 -0.419 0.000 0.664 105 V HN 0.488 nan 8.190 nan 0.000 0.461 106 N N 0.067 118.669 118.700 -0.162 0.000 2.381 106 N HA -0.108 4.632 4.740 -0.001 0.000 0.182 106 N C 1.750 177.234 175.510 -0.042 0.000 1.025 106 N CA 0.997 54.049 53.050 0.003 0.000 0.888 106 N CB -0.074 38.544 38.487 0.217 0.000 0.965 106 N HN 0.358 nan 8.380 nan 0.000 0.438 107 V N 0.223 120.092 119.914 -0.076 0.000 2.278 107 V HA -0.256 3.863 4.120 -0.001 0.000 0.251 107 V C 1.198 177.083 176.094 -0.349 0.000 1.062 107 V CA 1.631 63.818 62.300 -0.188 0.000 1.038 107 V CB -0.627 31.081 31.823 -0.193 0.000 0.646 107 V HN 0.340 nan 8.190 nan 0.000 0.447 108 Y N -0.069 120.146 120.300 -0.143 0.000 2.461 108 Y HA 0.486 5.036 4.550 -0.001 0.000 0.277 108 Y C 1.192 176.989 175.900 -0.171 0.000 1.182 108 Y CA 0.495 58.478 58.100 -0.194 0.000 1.276 108 Y CB 0.111 38.450 38.460 -0.203 0.000 1.087 108 Y HN 0.386 nan 8.280 nan 0.000 0.519 109 G N -0.473 108.315 108.800 -0.020 0.000 2.661 109 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.685 109 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.685 109 G C 0.809 175.777 174.900 0.113 0.000 1.298 109 G CA -0.328 44.816 45.100 0.075 0.000 0.855 109 G HN 0.318 nan 8.290 nan 0.000 0.560 110 S N -0.405 115.500 115.700 0.341 0.000 2.380 110 S HA -0.239 4.230 4.470 -0.001 0.000 0.229 110 S C 2.385 177.219 174.600 0.390 0.000 1.043 110 S CA 2.218 60.770 58.200 0.586 0.000 1.038 110 S CB -0.332 63.071 63.200 0.339 0.000 0.872 110 S HN 1.163 nan 8.310 nan 0.000 0.456 111 I N 3.031 123.731 120.570 0.217 0.000 2.182 111 I HA -0.167 4.003 4.170 -0.001 0.000 0.248 111 I C 2.354 178.532 176.117 0.102 0.000 1.073 111 I CA 1.414 62.810 61.300 0.161 0.000 1.335 111 I CB -1.191 36.920 38.000 0.185 0.000 1.031 111 I HN 0.538 nan 8.210 nan 0.000 0.420 112 G N -2.206 106.583 108.800 -0.018 0.000 3.448 112 G HA2 0.080 4.039 3.960 -0.001 0.000 0.261 112 G HA3 0.080 4.039 3.960 -0.001 0.000 0.261 112 G C 1.038 175.861 174.900 -0.128 0.000 1.173 112 G CA -0.242 44.814 45.100 -0.073 0.000 0.835 112 G HN 0.177 nan 8.290 nan 0.000 0.534 113 F N 1.507 121.524 119.950 0.111 0.000 2.118 113 F HA -0.019 4.507 4.527 -0.001 0.000 0.293 113 F C 3.123 179.017 175.800 0.157 0.000 1.102 113 F CA 1.748 59.825 58.000 0.128 0.000 1.247 113 F CB -0.753 38.300 39.000 0.089 0.000 1.017 113 F HN 0.208 nan 8.300 nan 0.000 0.475 114 T N -1.598 113.139 114.554 0.305 0.000 2.822 114 T HA -0.219 4.130 4.350 -0.001 0.000 0.270 114 T C 1.817 176.634 174.700 0.195 0.000 1.064 114 T CA 1.591 63.823 62.100 0.221 0.000 1.131 114 T CB -0.564 68.399 68.868 0.159 0.000 0.858 114 T HN 0.151 nan 8.240 nan 0.000 0.483 115 N N 0.870 119.662 118.700 0.154 0.000 2.051 115 N HA -0.087 4.652 4.740 -0.001 0.000 0.192 115 N C 1.584 177.188 175.510 0.157 0.000 1.049 115 N CA 1.769 54.878 53.050 0.098 0.000 0.845 115 N CB -0.786 37.726 38.487 0.041 0.000 1.031 115 N HN 0.614 nan 8.380 nan 0.000 0.425 116 Y N 1.535 121.880 120.300 0.076 0.000 2.193 116 Y HA -0.177 4.373 4.550 -0.001 0.000 0.285 116 Y C 2.241 178.218 175.900 0.129 0.000 1.166 116 Y CA 2.055 60.210 58.100 0.092 0.000 1.181 116 Y CB -0.732 37.773 38.460 0.075 0.000 0.976 116 Y HN 0.054 nan 8.280 nan 0.000 0.520 117 G N -1.495 107.404 108.800 0.166 0.000 2.471 117 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.219 117 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.219 117 G C 1.393 176.301 174.900 0.014 0.000 1.125 117 G CA 0.843 45.980 45.100 0.061 0.000 0.775 117 G HN 0.580 nan 8.290 nan 0.000 0.548 118 Y N 1.742 122.014 120.300 -0.047 0.000 2.231 118 Y HA 0.079 4.628 4.550 -0.001 0.000 0.294 118 Y C 2.539 178.408 175.900 -0.051 0.000 1.120 118 Y CA 1.203 59.282 58.100 -0.035 0.000 1.141 118 Y CB -0.089 38.358 38.460 -0.022 0.000 1.022 118 Y HN 0.236 nan 8.280 nan 0.000 0.523 119 I N -2.067 118.631 120.570 0.213 0.000 3.291 119 I HA 0.004 4.173 4.170 -0.001 0.000 0.279 119 I C 1.386 177.457 176.117 -0.077 0.000 1.294 119 I CA 1.555 62.932 61.300 0.129 0.000 1.428 119 I CB -0.350 37.728 38.000 0.130 0.000 1.070 119 I HN 0.115 nan 8.210 nan 0.000 0.478 120 D N 1.422 121.671 120.400 -0.251 0.000 2.289 120 D HA -0.097 4.542 4.640 -0.001 0.000 0.207 120 D C 2.103 178.296 176.300 -0.179 0.000 0.966 120 D CA 0.938 54.731 54.000 -0.344 0.000 0.868 120 D CB 0.299 40.681 40.800 -0.696 0.000 0.943 120 D HN 0.337 nan 8.370 nan 0.000 0.514 121 K N -0.577 119.728 120.400 -0.158 0.000 2.102 121 K HA -0.013 4.306 4.320 -0.001 0.000 0.208 121 K C 2.042 178.565 176.600 -0.129 0.000 1.027 121 K CA 0.107 56.310 56.287 -0.139 0.000 0.958 121 K CB 0.045 32.441 32.500 -0.173 0.000 0.819 121 K HN -0.091 nan 8.250 nan 0.000 0.453 122 Q N 1.141 120.836 119.800 -0.175 0.000 1.998 122 Q HA -0.170 4.170 4.340 -0.001 0.000 0.209 122 Q C -0.252 175.728 176.000 -0.034 0.000 1.002 122 Q CA 1.645 57.380 55.803 -0.113 0.000 0.858 122 Q CB -0.139 28.549 28.738 -0.084 0.000 0.932 122 Q HN 0.294 nan 8.270 nan 0.000 0.416 123 K N 0.096 120.499 120.400 0.004 0.000 4.215 123 K HA -0.114 4.205 4.320 -0.001 0.000 0.318 123 K C -2.618 173.994 176.600 0.021 0.000 1.077 123 K CA 0.034 56.328 56.287 0.012 0.000 0.979 123 K CB -1.089 31.403 32.500 -0.013 0.000 1.497 123 K HN 0.237 nan 8.250 nan 0.000 0.436 124 P HA 0.295 nan 4.420 nan 0.000 0.282 124 P C 0.917 178.210 177.300 -0.012 0.000 1.259 124 P CA 0.601 63.678 63.100 -0.037 0.000 0.826 124 P CB 1.191 32.803 31.700 -0.148 0.000 1.064 125 G N 1.321 110.098 108.800 -0.038 0.000 2.596 125 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.295 125 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.295 125 G C 0.976 175.906 174.900 0.050 0.000 1.240 125 G CA 0.304 45.405 45.100 0.002 0.000 0.985 125 G HN 0.589 nan 8.290 nan 0.000 0.555 126 I N 1.163 121.779 120.570 0.075 0.000 2.700 126 I HA -0.021 4.149 4.170 -0.001 0.000 0.261 126 I C 2.608 178.819 176.117 0.156 0.000 1.219 126 I CA 1.243 62.626 61.300 0.139 0.000 1.463 126 I CB -0.262 37.819 38.000 0.136 0.000 1.092 126 I HN 0.467 nan 8.210 nan 0.000 0.452 127 L N 0.203 121.484 121.223 0.098 0.000 2.131 127 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 127 L C 2.549 179.448 176.870 0.048 0.000 1.092 127 L CA 1.341 56.222 54.840 0.068 0.000 0.759 127 L CB -0.645 41.444 42.059 0.050 0.000 0.903 127 L HN 0.413 nan 8.230 nan 0.000 0.435 128 Q N -0.447 119.389 119.800 0.060 0.000 2.050 128 Q HA -0.277 4.062 4.340 -0.001 0.000 0.202 128 Q C 2.292 178.334 176.000 0.070 0.000 0.980 128 Q CA 2.046 57.878 55.803 0.048 0.000 0.840 128 Q CB -0.249 28.516 28.738 0.046 0.000 0.898 128 Q HN 0.500 nan 8.270 nan 0.000 0.424 129 Y N 0.975 121.278 120.300 0.005 0.000 2.114 129 Y HA -0.176 4.373 4.550 -0.002 0.000 0.284 129 Y C 1.712 177.621 175.900 0.015 0.000 1.143 129 Y CA 1.573 59.677 58.100 0.008 0.000 1.135 129 Y CB -0.483 37.983 38.460 0.010 0.000 0.980 129 Y HN 0.106 nan 8.280 nan 0.000 0.499 130 L N 1.316 122.383 121.223 -0.260 0.000 2.551 130 L HA -0.206 4.133 4.340 -0.001 0.000 0.230 130 L C 1.504 178.247 176.870 -0.212 0.000 1.163 130 L CA 1.144 55.792 54.840 -0.320 0.000 0.826 130 L CB -0.761 41.263 42.059 -0.059 0.000 0.943 130 L HN 0.412 nan 8.230 nan 0.000 0.452 131 N N 1.380 119.988 118.700 -0.154 0.000 2.410 131 N HA -0.039 4.701 4.740 -0.001 0.000 0.231 131 N C -0.641 174.794 175.510 -0.125 0.000 1.172 131 N CA -0.123 52.867 53.050 -0.099 0.000 0.849 131 N CB -0.271 38.184 38.487 -0.054 0.000 1.116 131 N HN 0.336 nan 8.380 nan 0.000 0.485 132 D N 0.612 120.881 120.400 -0.219 0.000 3.651 132 D HA -0.238 4.401 4.640 -0.001 0.000 0.191 132 D C 0.185 176.422 176.300 -0.105 0.000 1.196 132 D CA 0.492 54.367 54.000 -0.208 0.000 0.897 132 D CB -0.893 39.817 40.800 -0.150 0.000 0.872 132 D HN 0.512 nan 8.370 nan 0.000 0.441 133 K N 0.368 120.724 120.400 -0.073 0.000 3.277 133 K HA 0.191 4.511 4.320 -0.001 0.000 0.291 133 K C -0.148 176.450 176.600 -0.003 0.000 0.994 133 K CA -0.259 56.020 56.287 -0.013 0.000 1.147 133 K CB -0.177 32.343 32.500 0.033 0.000 1.185 133 K HN 0.321 nan 8.250 nan 0.000 0.422 134 S N -0.267 115.419 115.700 -0.023 0.000 3.696 134 S HA -0.135 4.334 4.470 -0.001 0.000 0.302 134 S C 0.899 175.499 174.600 0.000 0.000 1.182 134 S CA 1.083 59.276 58.200 -0.012 0.000 0.857 134 S CB -2.061 61.138 63.200 -0.002 0.000 0.960 134 S HN 0.857 nan 8.310 nan 0.000 0.559 135 T N -1.243 113.307 114.554 -0.008 0.000 3.308 135 T HA 0.375 4.724 4.350 -0.001 0.000 0.255 135 T C 1.940 176.647 174.700 0.013 0.000 1.162 135 T CA 1.112 63.230 62.100 0.029 0.000 1.031 135 T CB -0.368 68.524 68.868 0.040 0.000 0.973 135 T HN 1.795 nan 8.240 nan 0.000 0.544 136 G N 1.433 110.230 108.800 -0.004 0.000 2.412 136 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.252 136 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.252 136 G C 0.236 175.128 174.900 -0.013 0.000 1.038 136 G CA 0.650 45.746 45.100 -0.006 0.000 0.628 136 G HN 0.692 nan 8.290 nan 0.000 0.531 137 K N -0.256 120.134 120.400 -0.018 0.000 2.180 137 K HA 0.496 4.816 4.320 -0.001 0.000 0.251 137 K C 0.121 176.699 176.600 -0.036 0.000 1.014 137 K CA 0.048 56.321 56.287 -0.023 0.000 0.913 137 K CB 1.251 33.738 32.500 -0.022 0.000 1.008 137 K HN 0.308 nan 8.250 nan 0.000 0.490 138 C N 3.004 122.293 119.300 -0.018 0.000 2.264 138 C HA 0.330 4.790 4.460 -0.001 0.000 0.322 138 C C -0.434 174.568 174.990 0.020 0.000 1.210 138 C CA -0.649 58.368 59.018 -0.002 0.000 1.539 138 C CB -1.208 26.543 27.740 0.018 0.000 2.167 138 C HN 0.685 nan 8.230 nan 0.000 0.463 139 N N 3.669 122.367 118.700 -0.003 0.000 2.458 139 N HA 0.060 4.800 4.740 -0.001 0.000 0.274 139 N C 1.191 176.732 175.510 0.052 0.000 1.242 139 N CA -0.072 52.990 53.050 0.020 0.000 0.904 139 N CB 0.886 39.335 38.487 -0.063 0.000 1.206 139 N HN 0.684 nan 8.380 nan 0.000 0.510 140 T N -0.139 114.461 114.554 0.077 0.000 2.746 140 T HA -0.032 4.317 4.350 -0.001 0.000 0.267 140 T C 1.320 176.018 174.700 -0.004 0.000 1.039 140 T CA 1.385 63.496 62.100 0.019 0.000 1.142 140 T CB -0.050 68.811 68.868 -0.011 0.000 0.866 140 T HN 0.203 nan 8.240 nan 0.000 0.444 141 F N 1.024 121.020 119.950 0.077 0.000 2.220 141 F HA 0.229 4.756 4.527 -0.000 0.000 0.290 141 F C 2.096 177.958 175.800 0.103 0.000 1.080 141 F CA 0.246 58.310 58.000 0.106 0.000 1.318 141 F CB -0.709 38.357 39.000 0.110 0.000 1.063 141 F HN 0.059 nan 8.300 nan 0.000 0.498 142 L N -1.340 120.055 121.223 0.287 0.000 2.079 142 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 142 L C 2.023 178.988 176.870 0.158 0.000 1.081 142 L CA 1.972 56.932 54.840 0.200 0.000 0.752 142 L CB -1.223 40.930 42.059 0.158 0.000 0.896 142 L HN 0.036 nan 8.230 nan 0.000 0.433 143 D N 0.293 120.764 120.400 0.117 0.000 2.265 143 D HA -0.219 4.421 4.640 -0.001 0.000 0.208 143 D C 1.674 178.044 176.300 0.117 0.000 0.977 143 D CA 1.323 55.373 54.000 0.083 0.000 0.871 143 D CB -0.063 40.756 40.800 0.032 0.000 0.925 143 D HN 0.514 nan 8.370 nan 0.000 0.485 144 D N -0.485 120.015 120.400 0.167 0.000 2.269 144 D HA 0.002 4.641 4.640 -0.001 0.000 0.220 144 D C 2.290 178.791 176.300 0.335 0.000 0.962 144 D CA 0.408 54.574 54.000 0.277 0.000 0.884 144 D CB 0.110 41.049 40.800 0.233 0.000 1.023 144 D HN 0.433 nan 8.370 nan 0.000 0.484 145 I N -0.653 120.059 120.570 0.238 0.000 2.315 145 I HA -0.145 4.025 4.170 -0.001 0.000 0.248 145 I C 2.285 178.510 176.117 0.182 0.000 1.117 145 I CA 0.616 62.031 61.300 0.192 0.000 1.404 145 I CB -0.681 37.423 38.000 0.173 0.000 1.071 145 I HN -0.219 nan 8.210 nan 0.000 0.419 146 V N 2.663 122.682 119.914 0.176 0.000 2.214 146 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 146 V C 2.957 179.149 176.094 0.163 0.000 1.047 146 V CA 2.553 64.942 62.300 0.149 0.000 0.998 146 V CB -1.611 30.291 31.823 0.132 0.000 0.633 146 V HN 0.610 nan 8.190 nan 0.000 0.446 147 G N -0.732 108.175 108.800 0.179 0.000 2.475 147 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.220 147 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.220 147 G C 1.700 176.791 174.900 0.319 0.000 1.125 147 G CA 1.189 46.395 45.100 0.177 0.000 0.755 147 G HN 0.657 nan 8.290 nan 0.000 0.565 148 A N 0.465 123.549 122.820 0.440 0.000 1.930 148 A HA 0.121 4.440 4.320 -0.001 0.000 0.217 148 A C 2.370 180.041 177.584 0.144 0.000 1.175 148 A CA 1.075 53.309 52.037 0.328 0.000 0.627 148 A CB -0.286 18.754 19.000 0.067 0.000 0.815 148 A HN 0.377 nan 8.150 nan 0.000 0.443 149 I N -0.551 120.095 120.570 0.128 0.000 2.315 149 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 149 I C 2.943 179.094 176.117 0.058 0.000 1.117 149 I CA 0.839 62.188 61.300 0.082 0.000 1.404 149 I CB -0.239 37.810 38.000 0.081 0.000 1.071 149 I HN 0.393 nan 8.210 nan 0.000 0.419 150 A N 0.789 123.658 122.820 0.083 0.000 1.841 150 A HA -0.258 4.061 4.320 -0.001 0.000 0.216 150 A C 2.470 180.072 177.584 0.031 0.000 1.199 150 A CA 2.118 54.193 52.037 0.062 0.000 0.621 150 A CB -1.086 17.968 19.000 0.091 0.000 0.835 150 A HN 0.443 nan 8.150 nan 0.000 0.445 151 A N -0.678 122.179 122.820 0.062 0.000 2.070 151 A HA 0.223 4.542 4.320 -0.001 0.000 0.220 151 A C 2.336 179.902 177.584 -0.030 0.000 1.159 151 A CA 1.856 53.911 52.037 0.030 0.000 0.656 151 A CB -0.781 18.278 19.000 0.098 0.000 0.800 151 A HN 1.073 nan 8.150 nan 0.000 0.453 152 A N -0.306 122.497 122.820 -0.028 0.000 1.929 152 A HA 0.272 4.591 4.320 -0.001 0.000 0.216 152 A C 2.409 179.842 177.584 -0.250 0.000 1.176 152 A CA 1.658 53.664 52.037 -0.051 0.000 0.628 152 A CB -0.709 18.320 19.000 0.048 0.000 0.816 152 A HN 0.912 nan 8.150 nan 0.000 0.444 153 A N -0.730 121.968 122.820 -0.205 0.000 1.930 153 A HA 0.035 4.354 4.320 -0.001 0.000 0.215 153 A C 2.374 179.843 177.584 -0.192 0.000 1.176 153 A CA 1.678 53.554 52.037 -0.267 0.000 0.632 153 A CB -0.741 18.180 19.000 -0.132 0.000 0.819 153 A HN 0.403 nan 8.150 nan 0.000 0.445 154 S N -0.212 115.429 115.700 -0.098 0.000 2.383 154 S HA -0.149 4.320 4.470 -0.001 0.000 0.229 154 S C 2.246 176.834 174.600 -0.021 0.000 1.030 154 S CA 1.537 59.711 58.200 -0.043 0.000 1.002 154 S CB -0.298 62.885 63.200 -0.028 0.000 0.829 154 S HN 0.628 nan 8.310 nan 0.000 0.467 155 S N 0.533 116.205 115.700 -0.046 0.000 2.428 155 S HA 0.008 4.477 4.470 -0.001 0.000 0.230 155 S C 1.905 176.563 174.600 0.098 0.000 1.014 155 S CA 0.796 59.028 58.200 0.053 0.000 0.957 155 S CB -0.076 63.151 63.200 0.045 0.000 0.784 155 S HN 0.510 nan 8.310 nan 0.000 0.499 156 R N 0.458 120.835 120.500 -0.204 0.000 2.066 156 R HA 0.162 4.502 4.340 -0.001 0.000 0.224 156 R C 2.423 178.698 176.300 -0.041 0.000 1.122 156 R CA 1.106 57.067 56.100 -0.231 0.000 0.974 156 R CB -0.608 29.258 30.300 -0.723 0.000 0.871 156 R HN 0.461 nan 8.270 nan 0.000 0.435 157 L N 0.650 121.819 121.223 -0.089 0.000 2.103 157 L HA -0.227 4.112 4.340 -0.001 0.000 0.215 157 L C 2.158 179.006 176.870 -0.037 0.000 1.080 157 L CA 1.993 56.791 54.840 -0.070 0.000 0.764 157 L CB -0.303 41.712 42.059 -0.073 0.000 0.890 157 L HN 0.395 nan 8.230 nan 0.000 0.435 158 A N -1.889 120.960 122.820 0.049 0.000 2.021 158 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 158 A C 1.716 179.321 177.584 0.035 0.000 1.163 158 A CA 1.015 53.095 52.037 0.071 0.000 0.676 158 A CB -0.712 18.350 19.000 0.104 0.000 0.818 158 A HN 0.611 nan 8.150 nan 0.000 0.453 159 H N -0.980 118.100 119.070 0.016 0.000 2.559 159 H HA 0.122 4.678 4.556 -0.001 0.000 0.273 159 H C 1.813 177.155 175.328 0.023 0.000 1.000 159 H CA 0.850 56.920 56.048 0.035 0.000 1.195 159 H CB 0.343 30.149 29.762 0.073 0.000 1.368 159 H HN 0.208 nan 8.280 nan 0.000 0.592 160 R N -0.715 119.837 120.500 0.087 0.000 2.342 160 R HA 0.391 4.730 4.340 -0.001 0.000 0.204 160 R C 0.816 177.120 176.300 0.006 0.000 0.882 160 R CA 0.504 56.630 56.100 0.043 0.000 1.041 160 R CB 0.208 30.523 30.300 0.025 0.000 1.188 160 R HN 0.152 nan 8.270 nan 0.000 0.598 161 A N 0.000 122.810 122.820 -0.017 0.000 2.254 161 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 161 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 161 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486