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 2r56_1_B DATA FIRST_RESID 4 DATA SEQUENCE TQTMKGLDIQ KVAGTWYSLA MAASDISLLD AQSAPLRVYV EELKPTPEGD DATA SEQUENCE LEILLQKWEN GEcAQKKIIA EKTKIPAVFK IDALNENKVL VLDTDYKKYL DATA SEQUENCE LFcMENSAEP EQSLAcQCLV RTPEVDDEAL EKFDKALKAL PMHIRLSFNP DATA SEQUENCE TQLEEQcHI 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.703 174.700 0.006 0.000 1.109 4 T CA 0.000 62.103 62.100 0.005 0.000 1.349 4 T CB 0.000 68.870 68.868 0.004 0.000 0.612 5 Q N 1.033 120.837 119.800 0.006 0.000 2.455 5 Q HA -0.155 4.185 4.340 0.000 0.000 0.343 5 Q C 0.112 176.122 176.000 0.016 0.000 1.458 5 Q CA 1.382 57.190 55.803 0.008 0.000 0.923 5 Q CB -1.870 26.870 28.738 0.004 0.000 1.149 5 Q HN 1.277 nan 8.270 nan 0.000 0.357 6 T N -1.124 113.442 114.554 0.020 0.000 2.936 6 T HA 0.652 5.002 4.350 0.000 0.000 0.282 6 T C 0.734 175.452 174.700 0.030 0.000 1.003 6 T CA -0.535 61.584 62.100 0.031 0.000 1.005 6 T CB 1.139 70.028 68.868 0.035 0.000 1.097 6 T HN 0.580 nan 8.240 nan 0.000 0.532 7 M N 1.568 121.192 119.600 0.040 0.000 2.243 7 M HA 0.125 4.605 4.480 0.000 0.000 0.309 7 M C 0.689 177.008 176.300 0.031 0.000 1.050 7 M CA 0.158 55.480 55.300 0.037 0.000 1.139 7 M CB 0.434 33.056 32.600 0.037 0.000 1.457 7 M HN 0.762 nan 8.290 nan 0.000 0.440 8 K N 2.397 122.817 120.400 0.033 0.000 2.822 8 K HA 0.219 4.539 4.320 0.000 0.000 0.237 8 K C 0.530 177.149 176.600 0.031 0.000 1.128 8 K CA 0.291 56.594 56.287 0.027 0.000 1.317 8 K CB -0.668 31.850 32.500 0.031 0.000 1.759 8 K HN 0.869 nan 8.250 nan 0.000 0.520 9 G N 1.175 109.999 108.800 0.040 0.000 2.378 9 G HA2 0.332 4.292 3.960 0.000 0.000 0.255 9 G HA3 0.332 4.292 3.960 0.000 0.000 0.255 9 G C -1.072 173.884 174.900 0.093 0.000 1.270 9 G CA -0.246 44.882 45.100 0.047 0.000 0.876 9 G HN 0.173 nan 8.290 nan 0.000 0.521 10 L N 1.803 123.092 121.223 0.109 0.000 2.329 10 L HA 0.493 4.833 4.340 0.000 0.000 0.279 10 L C -0.516 176.485 176.870 0.218 0.000 1.014 10 L CA -0.967 53.991 54.840 0.196 0.000 0.814 10 L CB 2.113 44.289 42.059 0.196 0.000 1.257 10 L HN 0.410 nan 8.230 nan 0.000 0.424 11 D N 4.691 125.271 120.400 0.299 0.000 2.517 11 D HA 0.147 4.787 4.640 0.000 0.000 0.220 11 D C 1.417 177.829 176.300 0.187 0.000 1.158 11 D CA 0.096 54.175 54.000 0.130 0.000 0.992 11 D CB 0.117 40.826 40.800 -0.151 0.000 1.058 11 D HN 0.613 nan 8.370 nan 0.000 0.516 12 I N 1.595 122.275 120.570 0.183 0.000 2.236 12 I HA -0.353 3.817 4.170 0.000 0.000 0.249 12 I C 2.164 178.347 176.117 0.110 0.000 1.102 12 I CA 0.921 62.324 61.300 0.171 0.000 1.365 12 I CB -0.102 38.005 38.000 0.179 0.000 1.051 12 I HN 0.329 nan 8.210 nan 0.000 0.420 13 Q N 1.051 120.889 119.800 0.064 0.000 2.234 13 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 13 Q C 1.957 177.975 176.000 0.029 0.000 0.980 13 Q CA 1.448 57.269 55.803 0.029 0.000 0.869 13 Q CB -0.289 28.447 28.738 -0.003 0.000 0.912 13 Q HN 0.596 nan 8.270 nan 0.000 0.436 14 K N 0.311 120.727 120.400 0.027 0.000 2.379 14 K HA 0.037 4.357 4.320 0.000 0.000 0.194 14 K C 1.800 178.569 176.600 0.281 0.000 1.031 14 K CA 0.567 56.881 56.287 0.045 0.000 1.037 14 K CB 0.429 32.769 32.500 -0.266 0.000 0.824 14 K HN 0.117 nan 8.250 nan 0.000 0.516 15 V N -1.562 118.557 119.914 0.342 0.000 3.573 15 V HA 0.219 4.339 4.120 0.000 0.000 0.270 15 V C 0.893 177.241 176.094 0.423 0.000 1.221 15 V CA -0.259 62.306 62.300 0.441 0.000 1.163 15 V CB -0.821 31.151 31.823 0.248 0.000 0.847 15 V HN 0.060 nan 8.190 nan 0.000 0.468 16 A N 0.539 123.488 122.820 0.215 0.000 2.466 16 A HA 0.632 4.952 4.320 0.000 0.000 0.238 16 A C 0.934 178.553 177.584 0.058 0.000 1.074 16 A CA 0.886 53.002 52.037 0.131 0.000 0.774 16 A CB -0.591 18.441 19.000 0.053 0.000 1.015 16 A HN 2.066 nan 8.150 nan 0.000 0.498 17 G N -0.294 108.510 108.800 0.007 0.000 2.373 17 G HA2 0.242 4.202 3.960 0.000 0.000 0.634 17 G HA3 0.242 4.202 3.960 0.000 0.000 0.634 17 G C -0.256 174.521 174.900 -0.205 0.000 1.267 17 G CA -0.306 44.714 45.100 -0.134 0.000 1.008 17 G HN 1.135 nan 8.290 nan 0.000 0.497 18 T N 0.350 114.717 114.554 -0.311 0.000 2.907 18 T HA 0.539 4.889 4.350 0.000 0.000 0.298 18 T C -0.541 173.850 174.700 -0.516 0.000 1.017 18 T CA 0.953 62.865 62.100 -0.313 0.000 1.118 18 T CB 0.383 69.092 68.868 -0.265 0.000 0.948 18 T HN 0.493 nan 8.240 nan 0.000 0.531 19 W N 0.722 121.877 121.300 -0.243 0.000 3.047 19 W HA 0.601 5.261 4.660 -0.001 0.000 0.341 19 W C -1.434 174.878 176.519 -0.344 0.000 1.225 19 W CA -0.985 56.262 57.345 -0.164 0.000 1.150 19 W CB 1.437 30.866 29.460 -0.052 0.000 1.470 19 W HN 0.526 nan 8.180 nan 0.000 0.578 20 Y N 0.297 120.846 120.300 0.414 0.000 2.477 20 Y HA 0.420 4.970 4.550 -0.000 0.000 0.347 20 Y C 0.051 176.140 175.900 0.315 0.000 0.981 20 Y CA -1.125 57.156 58.100 0.302 0.000 1.033 20 Y CB 2.441 41.029 38.460 0.213 0.000 1.245 20 Y HN 0.057 nan 8.280 nan 0.000 0.455 21 S N 3.654 119.654 115.700 0.501 0.000 2.411 21 S HA 0.211 4.681 4.470 0.000 0.000 0.304 21 S C 0.924 175.825 174.600 0.501 0.000 1.098 21 S CA -0.433 58.006 58.200 0.398 0.000 1.068 21 S CB 0.180 63.572 63.200 0.319 0.000 1.032 21 S HN 0.685 nan 8.310 nan 0.000 0.511 22 L N 2.371 123.801 121.223 0.345 0.000 2.068 22 L HA 0.203 4.543 4.340 0.000 0.000 0.204 22 L C 0.888 177.925 176.870 0.279 0.000 1.076 22 L CA 0.860 55.891 54.840 0.317 0.000 0.753 22 L CB -0.102 42.044 42.059 0.144 0.000 0.910 22 L HN 0.657 nan 8.230 nan 0.000 0.439 23 A N -0.346 122.500 122.820 0.043 0.000 2.539 23 A HA 0.694 5.014 4.320 0.000 0.000 0.296 23 A C -0.837 176.697 177.584 -0.084 0.000 1.073 23 A CA -0.579 51.424 52.037 -0.056 0.000 0.700 23 A CB 1.779 20.727 19.000 -0.088 0.000 1.296 23 A HN 0.218 nan 8.150 nan 0.000 0.405 24 M N 0.314 119.952 119.600 0.063 0.000 2.520 24 M HA 0.894 5.374 4.480 0.000 0.000 0.283 24 M C -0.730 175.653 176.300 0.138 0.000 1.237 24 M CA -0.671 54.692 55.300 0.105 0.000 0.885 24 M CB 2.170 34.799 32.600 0.048 0.000 1.727 24 M HN 1.507 nan 8.290 nan 0.000 0.468 25 A N 1.239 124.131 122.820 0.120 0.000 2.556 25 A HA 1.066 5.386 4.320 0.000 0.000 0.294 25 A C -1.573 176.008 177.584 -0.005 0.000 1.091 25 A CA -0.289 51.764 52.037 0.027 0.000 0.704 25 A CB 1.899 20.870 19.000 -0.048 0.000 1.300 25 A HN 1.595 nan 8.150 nan 0.000 0.406 26 A N -0.331 122.483 122.820 -0.010 0.000 2.587 26 A HA 0.705 5.025 4.320 0.000 0.000 0.293 26 A C 0.864 178.464 177.584 0.025 0.000 1.087 26 A CA 0.322 52.360 52.037 0.002 0.000 0.692 26 A CB 0.719 19.726 19.000 0.011 0.000 1.291 26 A HN 2.089 nan 8.150 nan 0.000 0.407 27 S N -0.198 115.526 115.700 0.041 0.000 2.428 27 S HA 0.016 4.486 4.470 0.000 0.000 0.230 27 S C 0.011 174.698 174.600 0.145 0.000 1.014 27 S CA 1.563 59.827 58.200 0.107 0.000 0.957 27 S CB -0.207 63.034 63.200 0.069 0.000 0.784 27 S HN 0.598 nan 8.310 nan 0.000 0.499 28 D N -0.007 120.431 120.400 0.063 0.000 2.502 28 D HA 0.502 5.142 4.640 0.000 0.000 0.249 28 D C 0.918 177.233 176.300 0.026 0.000 1.092 28 D CA -0.554 53.461 54.000 0.024 0.000 0.839 28 D CB 1.416 42.214 40.800 -0.003 0.000 1.264 28 D HN 0.081 nan 8.370 nan 0.000 0.511 29 I N 0.953 121.536 120.570 0.023 0.000 2.145 29 I HA -0.353 3.817 4.170 0.000 0.000 0.244 29 I C 2.230 178.352 176.117 0.009 0.000 1.075 29 I CA 1.475 62.787 61.300 0.020 0.000 1.332 29 I CB -0.315 37.692 38.000 0.012 0.000 1.033 29 I HN 0.383 nan 8.210 nan 0.000 0.410 30 S N 1.169 116.869 115.700 0.000 0.000 2.440 30 S HA -0.170 4.300 4.470 0.000 0.000 0.240 30 S C 1.890 176.493 174.600 0.005 0.000 1.014 30 S CA 1.094 59.294 58.200 -0.001 0.000 0.980 30 S CB -0.919 62.278 63.200 -0.005 0.000 0.775 30 S HN 0.462 nan 8.310 nan 0.000 0.499 31 L N -0.844 120.384 121.223 0.008 0.000 2.201 31 L HA 0.042 4.383 4.340 0.000 0.000 0.212 31 L C 1.836 178.712 176.870 0.010 0.000 1.105 31 L CA 0.803 55.649 54.840 0.010 0.000 0.775 31 L CB -0.240 41.826 42.059 0.011 0.000 0.913 31 L HN 0.321 nan 8.230 nan 0.000 0.440 32 L N -2.152 119.079 121.223 0.013 0.000 2.803 32 L HA 0.196 4.536 4.340 0.000 0.000 0.246 32 L C 0.325 177.208 176.870 0.023 0.000 1.100 32 L CA 0.166 55.017 54.840 0.019 0.000 0.919 32 L CB 0.024 42.097 42.059 0.022 0.000 1.285 32 L HN -0.061 nan 8.230 nan 0.000 0.522 33 D N 1.871 122.278 120.400 0.012 0.000 2.487 33 D HA 0.408 5.048 4.640 0.000 0.000 0.243 33 D C 0.424 176.720 176.300 -0.007 0.000 1.154 33 D CA 1.252 55.254 54.000 0.004 0.000 0.876 33 D CB 0.454 41.254 40.800 -0.001 0.000 1.161 33 D HN 0.388 nan 8.370 nan 0.000 0.478 34 A N 3.425 126.236 122.820 -0.015 0.000 2.435 34 A HA -0.180 4.140 4.320 0.000 0.000 0.686 34 A C 1.030 178.578 177.584 -0.061 0.000 0.138 34 A CA 0.741 52.746 52.037 -0.054 0.000 0.026 34 A CB -1.440 17.520 19.000 -0.066 0.000 3.973 34 A HN 0.697 nan 8.150 nan 0.000 0.548 35 Q N 1.198 120.929 119.800 -0.116 0.000 2.217 35 Q HA -0.148 4.192 4.340 0.000 0.000 0.209 35 Q C 1.640 177.584 176.000 -0.094 0.000 0.988 35 Q CA 1.837 57.577 55.803 -0.105 0.000 0.878 35 Q CB -0.030 28.533 28.738 -0.292 0.000 0.909 35 Q HN 1.185 nan 8.270 nan 0.000 0.424 36 S N -0.180 115.374 115.700 -0.243 0.000 3.122 36 S HA 0.391 4.861 4.470 0.000 0.000 0.249 36 S C -0.423 174.200 174.600 0.038 0.000 1.334 36 S CA -0.276 57.880 58.200 -0.074 0.000 1.251 36 S CB -0.318 62.780 63.200 -0.171 0.000 1.034 36 S HN 0.396 nan 8.310 nan 0.000 0.478 37 A N 2.550 125.401 122.820 0.052 0.000 2.286 37 A HA 0.611 4.931 4.320 0.000 0.000 0.286 37 A C -1.026 176.589 177.584 0.052 0.000 1.097 37 A CA -1.415 50.646 52.037 0.040 0.000 0.821 37 A CB 0.392 19.406 19.000 0.025 0.000 1.076 37 A HN 0.454 nan 8.150 nan 0.000 0.490 38 P HA 0.027 nan 4.420 nan 0.000 0.233 38 P C 0.356 177.667 177.300 0.019 0.000 1.167 38 P CA 0.962 64.082 63.100 0.034 0.000 0.770 38 P CB 0.182 31.899 31.700 0.028 0.000 0.837 39 L N -1.323 119.903 121.223 0.005 0.000 3.333 39 L HA 0.323 4.663 4.340 0.000 0.000 0.299 39 L C 1.042 177.877 176.870 -0.058 0.000 1.256 39 L CA -0.333 54.500 54.840 -0.012 0.000 1.037 39 L CB 0.484 42.542 42.059 -0.002 0.000 1.423 39 L HN -0.227 nan 8.230 nan 0.000 0.605 40 R N 2.137 122.595 120.500 -0.071 0.000 3.657 40 R HA 0.268 4.608 4.340 0.000 0.000 0.220 40 R C -0.383 175.671 176.300 -0.409 0.000 1.548 40 R CA -0.154 55.839 56.100 -0.179 0.000 1.465 40 R CB 0.084 30.358 30.300 -0.042 0.000 1.330 40 R HN 0.126 nan 8.270 nan 0.000 0.707 41 V N -0.241 119.412 119.914 -0.435 0.000 2.850 41 V HA 0.608 4.728 4.120 0.000 0.000 0.315 41 V C -1.053 174.606 176.094 -0.724 0.000 1.064 41 V CA -0.939 61.097 62.300 -0.440 0.000 0.979 41 V CB 1.400 33.143 31.823 -0.132 0.000 1.039 41 V HN 0.346 nan 8.190 nan 0.000 0.452 42 Y N 1.500 121.781 120.300 -0.031 0.000 2.326 42 Y HA 0.663 5.212 4.550 -0.002 0.000 0.329 42 Y C 0.128 176.036 175.900 0.014 0.000 0.973 42 Y CA -0.983 57.079 58.100 -0.063 0.000 1.162 42 Y CB 1.825 40.175 38.460 -0.183 0.000 1.147 42 Y HN 0.578 nan 8.280 nan 0.000 0.456 43 V N 3.709 123.715 119.914 0.153 0.000 2.775 43 V HA 0.126 4.246 4.120 0.000 0.000 0.299 43 V C 0.346 176.503 176.094 0.104 0.000 1.062 43 V CA 0.198 62.551 62.300 0.089 0.000 1.063 43 V CB 1.366 33.211 31.823 0.037 0.000 0.994 43 V HN 0.956 nan 8.190 nan 0.000 0.483 44 E N 1.758 121.988 120.200 0.049 0.000 2.717 44 E HA 0.229 4.579 4.350 0.000 0.000 0.204 44 E C -0.137 176.457 176.600 -0.010 0.000 0.911 44 E CA -0.080 56.307 56.400 -0.021 0.000 1.370 44 E CB 1.143 30.831 29.700 -0.020 0.000 1.315 44 E HN 0.716 nan 8.360 nan 0.000 0.643 45 E N 0.593 120.810 120.200 0.028 0.000 2.331 45 E HA 0.442 4.792 4.350 0.000 0.000 0.275 45 E C -1.789 174.845 176.600 0.056 0.000 0.895 45 E CA -0.324 56.102 56.400 0.043 0.000 0.753 45 E CB 1.939 31.634 29.700 -0.009 0.000 1.216 45 E HN -0.073 nan 8.360 nan 0.000 0.434 46 L N 3.717 125.004 121.223 0.106 0.000 2.342 46 L HA 0.488 4.829 4.340 0.000 0.000 0.276 46 L C -0.680 176.205 176.870 0.025 0.000 0.997 46 L CA -0.627 54.240 54.840 0.046 0.000 0.838 46 L CB 1.429 43.550 42.059 0.103 0.000 1.224 46 L HN 0.337 nan 8.230 nan 0.000 0.416 47 K N 6.558 126.947 120.400 -0.018 0.000 2.464 47 K HA 0.439 4.759 4.320 0.000 0.000 0.252 47 K C -2.521 174.063 176.600 -0.028 0.000 1.000 47 K CA -1.606 54.671 56.287 -0.017 0.000 0.951 47 K CB 1.546 34.035 32.500 -0.019 0.000 1.183 47 K HN 0.152 nan 8.250 nan 0.000 0.445 48 P HA 0.007 nan 4.420 nan 0.000 0.271 48 P C -0.427 176.871 177.300 -0.004 0.000 1.216 48 P CA -0.112 62.980 63.100 -0.012 0.000 0.771 48 P CB 1.155 32.860 31.700 0.009 0.000 0.864 49 T N 0.314 114.869 114.554 0.000 0.000 2.902 49 T HA 0.356 4.706 4.350 0.000 0.000 0.280 49 T C -1.308 173.401 174.700 0.014 0.000 0.992 49 T CA -1.876 60.227 62.100 0.005 0.000 1.015 49 T CB 0.543 69.415 68.868 0.006 0.000 1.044 49 T HN 0.236 nan 8.240 nan 0.000 0.520 50 P HA -0.142 nan 4.420 nan 0.000 0.216 50 P C 1.148 178.459 177.300 0.018 0.000 1.153 50 P CA 1.204 64.312 63.100 0.012 0.000 0.848 50 P CB 0.010 31.715 31.700 0.008 0.000 0.787 51 E N -0.351 119.861 120.200 0.020 0.000 2.515 51 E HA -0.009 4.341 4.350 0.000 0.000 0.201 51 E C 1.289 177.912 176.600 0.038 0.000 1.071 51 E CA 0.998 57.413 56.400 0.025 0.000 0.880 51 E CB -1.097 28.616 29.700 0.023 0.000 0.828 51 E HN 0.363 nan 8.360 nan 0.000 0.540 52 G N 1.107 109.935 108.800 0.046 0.000 2.175 52 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 52 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 52 G C -0.119 174.852 174.900 0.118 0.000 0.982 52 G CA 0.224 45.368 45.100 0.074 0.000 0.641 52 G HN 0.347 nan 8.290 nan 0.000 0.527 53 D N -0.604 119.848 120.400 0.087 0.000 2.433 53 D HA 0.609 5.249 4.640 0.000 0.000 0.255 53 D C 0.075 176.383 176.300 0.015 0.000 1.226 53 D CA -0.081 53.975 54.000 0.093 0.000 1.015 53 D CB 1.454 42.288 40.800 0.057 0.000 1.091 53 D HN 0.226 nan 8.370 nan 0.000 0.527 54 L N 0.687 121.864 121.223 -0.076 0.000 2.406 54 L HA 0.207 4.547 4.340 0.000 0.000 0.270 54 L C -0.405 176.374 176.870 -0.152 0.000 0.982 54 L CA -0.370 54.365 54.840 -0.175 0.000 0.843 54 L CB 1.415 43.218 42.059 -0.427 0.000 1.225 54 L HN 0.229 nan 8.230 nan 0.000 0.412 55 E N 4.305 124.448 120.200 -0.096 0.000 2.354 55 E HA 0.425 4.775 4.350 0.000 0.000 0.269 55 E C -1.164 175.380 176.600 -0.093 0.000 1.036 55 E CA -0.305 56.049 56.400 -0.077 0.000 0.876 55 E CB 0.917 30.589 29.700 -0.046 0.000 1.009 55 E HN 0.604 nan 8.360 nan 0.000 0.416 56 I N 4.623 125.139 120.570 -0.090 0.000 2.466 56 I HA 0.188 4.358 4.170 0.000 0.000 0.289 56 I C -0.928 175.154 176.117 -0.057 0.000 1.026 56 I CA -0.833 60.411 61.300 -0.094 0.000 1.078 56 I CB 1.649 39.562 38.000 -0.144 0.000 1.249 56 I HN 0.379 nan 8.210 nan 0.000 0.429 57 L N 8.632 129.832 121.223 -0.038 0.000 2.272 57 L HA 0.738 5.078 4.340 0.000 0.000 0.289 57 L C -0.883 175.983 176.870 -0.006 0.000 1.032 57 L CA -0.164 54.664 54.840 -0.020 0.000 0.810 57 L CB 0.951 43.001 42.059 -0.016 0.000 1.205 57 L HN 0.549 nan 8.230 nan 0.000 0.422 58 L N 2.498 123.724 121.223 0.005 0.000 2.397 58 L HA 0.767 5.107 4.340 0.000 0.000 0.251 58 L C -1.309 175.597 176.870 0.059 0.000 1.064 58 L CA -0.642 54.219 54.840 0.036 0.000 0.859 58 L CB 1.686 43.755 42.059 0.018 0.000 1.468 58 L HN 0.450 nan 8.230 nan 0.000 0.411 59 Q N 0.733 120.607 119.800 0.124 0.000 2.394 59 Q HA 0.707 5.047 4.340 0.000 0.000 0.273 59 Q C -1.551 174.582 176.000 0.223 0.000 1.089 59 Q CA -0.674 55.224 55.803 0.158 0.000 0.812 59 Q CB 2.935 31.784 28.738 0.184 0.000 1.353 59 Q HN 0.830 nan 8.270 nan 0.000 0.438 60 K N -0.473 120.026 120.400 0.166 0.000 2.562 60 K HA 0.355 4.675 4.320 0.000 0.000 0.267 60 K C -1.114 175.595 176.600 0.182 0.000 0.938 60 K CA -0.968 55.428 56.287 0.182 0.000 0.840 60 K CB 1.570 34.119 32.500 0.080 0.000 1.390 60 K HN 0.438 nan 8.250 nan 0.000 0.428 61 W N 2.733 124.097 121.300 0.107 0.000 2.190 61 W HA 0.184 4.852 4.660 0.012 0.000 0.330 61 W C -0.815 175.734 176.519 0.050 0.000 1.299 61 W CA 0.822 58.215 57.345 0.080 0.000 1.215 61 W CB 1.076 30.589 29.460 0.087 0.000 1.147 61 W HN 0.846 nan 8.180 nan 0.000 0.563 62 E N 4.166 124.361 120.200 -0.007 0.000 2.404 62 E HA 0.016 4.366 4.350 0.000 0.000 0.298 62 E C -0.356 176.265 176.600 0.035 0.000 0.908 62 E CA -0.278 56.165 56.400 0.072 0.000 0.808 62 E CB 0.401 30.103 29.700 0.004 0.000 1.380 62 E HN 0.639 nan 8.360 nan 0.000 0.392 63 N N 3.464 122.269 118.700 0.174 0.000 2.671 63 N HA -0.228 4.512 4.740 0.000 0.000 0.261 63 N C 0.325 175.928 175.510 0.154 0.000 1.053 63 N CA 0.613 53.751 53.050 0.147 0.000 0.732 63 N CB -0.673 37.854 38.487 0.066 0.000 0.887 63 N HN 0.930 nan 8.380 nan 0.000 0.546 64 G N 0.687 109.742 108.800 0.424 0.000 2.323 64 G HA2 -0.284 3.676 3.960 0.000 0.000 0.292 64 G HA3 -0.284 3.676 3.960 0.000 0.000 0.292 64 G C -0.367 174.514 174.900 -0.032 0.000 1.040 64 G CA 1.126 46.515 45.100 0.483 0.000 0.942 64 G HN 0.823 nan 8.290 nan 0.000 0.506 65 E N -1.442 118.339 120.200 -0.698 0.000 2.431 65 E HA 0.279 4.629 4.350 0.000 0.000 0.287 65 E C -0.582 175.403 176.600 -1.025 0.000 1.032 65 E CA -0.693 55.240 56.400 -0.778 0.000 0.839 65 E CB 0.718 30.220 29.700 -0.330 0.000 1.218 65 E HN 0.454 nan 8.360 nan 0.000 0.424 66 c N 3.448 121.537 118.600 -0.851 0.000 2.514 66 c HA 0.815 5.385 4.570 0.000 0.000 0.392 66 c C 0.237 174.170 174.090 -0.261 0.000 1.294 66 c CA 0.244 56.267 56.329 -0.510 0.000 1.957 66 c CB -0.928 41.385 42.510 -0.328 0.000 2.541 66 c HN 0.551 nan 8.230 nan 0.000 0.569 67 A N 5.386 128.115 122.820 -0.152 0.000 2.355 67 A HA 0.639 4.959 4.320 0.000 0.000 0.324 67 A C -0.793 176.771 177.584 -0.033 0.000 1.117 67 A CA -0.419 51.566 52.037 -0.087 0.000 0.785 67 A CB 0.918 19.874 19.000 -0.073 0.000 1.254 67 A HN 0.895 nan 8.150 nan 0.000 0.453 68 Q N 1.138 120.921 119.800 -0.029 0.000 2.241 68 Q HA 0.488 4.828 4.340 0.000 0.000 0.254 68 Q C -1.122 174.873 176.000 -0.009 0.000 0.917 68 Q CA -0.223 55.573 55.803 -0.011 0.000 0.919 68 Q CB 0.795 29.523 28.738 -0.015 0.000 1.237 68 Q HN 0.638 nan 8.270 nan 0.000 0.434 69 K N 3.276 123.675 120.400 -0.002 0.000 2.498 69 K HA 0.418 4.738 4.320 0.000 0.000 0.254 69 K C -1.373 175.221 176.600 -0.011 0.000 0.933 69 K CA -0.819 55.465 56.287 -0.006 0.000 0.806 69 K CB 2.259 34.758 32.500 -0.002 0.000 1.301 69 K HN 0.431 nan 8.250 nan 0.000 0.432 70 K N 2.805 123.197 120.400 -0.015 0.000 2.339 70 K HA 0.444 4.764 4.320 0.000 0.000 0.264 70 K C -0.559 176.027 176.600 -0.024 0.000 0.986 70 K CA -0.737 55.538 56.287 -0.021 0.000 0.866 70 K CB 0.948 33.437 32.500 -0.019 0.000 1.103 70 K HN 0.284 nan 8.250 nan 0.000 0.441 71 I N 4.504 125.053 120.570 -0.035 0.000 2.603 71 I HA 0.385 4.555 4.170 0.000 0.000 0.300 71 I C -0.054 176.033 176.117 -0.049 0.000 1.017 71 I CA -1.273 60.005 61.300 -0.037 0.000 1.098 71 I CB 1.695 39.670 38.000 -0.042 0.000 1.279 71 I HN 0.504 nan 8.210 nan 0.000 0.437 72 I N 1.986 122.534 120.570 -0.036 0.000 2.382 72 I HA 0.654 4.824 4.170 0.000 0.000 0.285 72 I C -0.046 176.055 176.117 -0.027 0.000 1.007 72 I CA -0.942 60.336 61.300 -0.037 0.000 1.142 72 I CB 0.926 38.917 38.000 -0.015 0.000 1.289 72 I HN 0.534 nan 8.210 nan 0.000 0.453 73 A N 6.056 128.840 122.820 -0.060 0.000 2.316 73 A HA 0.470 4.790 4.320 0.000 0.000 0.311 73 A C 0.224 177.872 177.584 0.107 0.000 1.339 73 A CA -0.490 51.542 52.037 -0.009 0.000 0.960 73 A CB -0.049 18.866 19.000 -0.142 0.000 1.152 73 A HN 0.780 nan 8.150 nan 0.000 0.547 74 E N 1.982 122.269 120.200 0.144 0.000 2.316 74 E HA 0.261 4.612 4.350 0.000 0.000 0.275 74 E C -0.234 176.519 176.600 0.254 0.000 1.029 74 E CA -0.473 56.026 56.400 0.163 0.000 0.871 74 E CB 0.702 30.453 29.700 0.085 0.000 1.022 74 E HN 0.656 nan 8.360 nan 0.000 0.418 75 K N 0.922 121.473 120.400 0.252 0.000 2.295 75 K HA 0.194 4.514 4.320 0.000 0.000 0.270 75 K C 0.105 176.668 176.600 -0.062 0.000 1.011 75 K CA -0.543 55.767 56.287 0.039 0.000 0.953 75 K CB 0.650 33.176 32.500 0.044 0.000 0.956 75 K HN 0.497 nan 8.250 nan 0.000 0.477 76 T N -1.506 112.941 114.554 -0.179 0.000 2.841 76 T HA 0.351 4.701 4.350 0.000 0.000 0.276 76 T C 0.263 174.894 174.700 -0.115 0.000 1.003 76 T CA -1.136 60.898 62.100 -0.110 0.000 0.995 76 T CB 0.839 69.650 68.868 -0.096 0.000 1.260 76 T HN 0.517 nan 8.240 nan 0.000 0.581 77 K N 0.184 120.538 120.400 -0.076 0.000 2.630 77 K HA 0.328 4.648 4.320 0.000 0.000 0.204 77 K C -0.301 176.257 176.600 -0.071 0.000 1.024 77 K CA 0.214 56.464 56.287 -0.062 0.000 1.157 77 K CB -0.607 31.869 32.500 -0.039 0.000 0.899 77 K HN 0.466 nan 8.250 nan 0.000 0.501 78 I N 0.347 120.854 120.570 -0.105 0.000 2.466 78 I HA 0.183 4.353 4.170 0.000 0.000 0.289 78 I C -1.866 174.160 176.117 -0.152 0.000 1.026 78 I CA -2.767 58.471 61.300 -0.103 0.000 1.078 78 I CB 1.779 39.725 38.000 -0.090 0.000 1.249 78 I HN -0.202 nan 8.210 nan 0.000 0.429 79 P HA -0.290 nan 4.420 nan 0.000 0.229 79 P C 0.473 177.670 177.300 -0.173 0.000 0.791 79 P CA 1.479 64.518 63.100 -0.101 0.000 1.091 79 P CB 0.185 31.857 31.700 -0.047 0.000 0.715 80 A N -1.166 121.585 122.820 -0.115 0.000 3.163 80 A HA 0.401 4.722 4.320 0.000 0.000 0.283 80 A C -0.439 177.069 177.584 -0.126 0.000 1.412 80 A CA -0.079 51.903 52.037 -0.091 0.000 1.053 80 A CB -0.628 18.403 19.000 0.052 0.000 1.082 80 A HN 0.056 nan 8.150 nan 0.000 0.639 81 V N 0.874 120.572 119.914 -0.361 0.000 2.443 81 V HA 0.555 4.675 4.120 0.000 0.000 0.293 81 V C -0.913 174.928 176.094 -0.421 0.000 1.021 81 V CA -0.421 61.749 62.300 -0.217 0.000 0.848 81 V CB 1.007 32.765 31.823 -0.109 0.000 0.998 81 V HN 0.494 nan 8.190 nan 0.000 0.424 82 F N 2.577 122.525 119.950 -0.003 0.000 2.613 82 F HA 0.726 5.253 4.527 0.000 0.000 0.342 82 F C 0.180 175.976 175.800 -0.006 0.000 1.066 82 F CA -0.997 56.997 58.000 -0.010 0.000 1.002 82 F CB 1.622 40.606 39.000 -0.027 0.000 1.319 82 F HN 0.252 nan 8.300 nan 0.000 0.495 83 K N 0.877 121.397 120.400 0.200 0.000 2.426 83 K HA 0.690 5.010 4.320 0.000 0.000 0.251 83 K C -1.720 174.930 176.600 0.083 0.000 0.941 83 K CA -0.566 55.785 56.287 0.107 0.000 0.808 83 K CB 1.855 34.393 32.500 0.063 0.000 1.265 83 K HN 0.617 nan 8.250 nan 0.000 0.432 84 I N 3.045 123.648 120.570 0.055 0.000 2.339 84 I HA 0.088 4.258 4.170 0.000 0.000 0.290 84 I C 0.644 176.777 176.117 0.027 0.000 0.994 84 I CA -0.482 60.837 61.300 0.033 0.000 1.191 84 I CB 1.560 39.574 38.000 0.023 0.000 1.343 84 I HN 0.686 nan 8.210 nan 0.000 0.458 85 D N 4.549 124.962 120.400 0.022 0.000 2.384 85 D HA -0.030 4.610 4.640 0.000 0.000 0.222 85 D C 1.081 177.390 176.300 0.014 0.000 0.976 85 D CA 0.402 54.412 54.000 0.018 0.000 0.915 85 D CB 0.262 41.071 40.800 0.015 0.000 0.896 85 D HN 0.659 nan 8.370 nan 0.000 0.523 86 A N 0.053 122.881 122.820 0.014 0.000 2.475 86 A HA 0.167 4.487 4.320 0.000 0.000 0.239 86 A C 0.447 178.040 177.584 0.014 0.000 1.087 86 A CA -0.422 51.622 52.037 0.013 0.000 0.779 86 A CB 0.094 19.101 19.000 0.012 0.000 1.036 86 A HN 0.255 nan 8.150 nan 0.000 0.506 87 L N 0.695 121.926 121.223 0.013 0.000 2.472 87 L HA 0.018 4.358 4.340 0.000 0.000 0.273 87 L C 1.188 178.067 176.870 0.016 0.000 1.254 87 L CA 1.759 56.607 54.840 0.013 0.000 0.823 87 L CB -0.304 41.762 42.059 0.013 0.000 1.096 87 L HN 0.918 nan 8.230 nan 0.000 0.521 88 N N -0.464 118.245 118.700 0.015 0.000 2.927 88 N HA -0.242 4.499 4.740 0.000 0.000 0.215 88 N C -0.369 175.152 175.510 0.018 0.000 0.868 88 N CA 1.158 54.218 53.050 0.016 0.000 1.075 88 N CB -0.865 37.632 38.487 0.017 0.000 0.989 88 N HN 0.742 nan 8.380 nan 0.000 0.609 89 E N 0.290 120.502 120.200 0.020 0.000 2.257 89 E HA -0.156 4.194 4.350 0.000 0.000 0.217 89 E C -0.552 176.066 176.600 0.029 0.000 1.248 89 E CA 0.379 56.793 56.400 0.023 0.000 0.691 89 E CB -1.965 27.746 29.700 0.020 0.000 1.185 89 E HN 0.467 nan 8.360 nan 0.000 0.377 90 N N 1.452 120.171 118.700 0.032 0.000 2.412 90 N HA -0.005 4.735 4.740 0.000 0.000 0.258 90 N C 0.272 175.814 175.510 0.053 0.000 1.236 90 N CA 0.723 53.798 53.050 0.041 0.000 0.882 90 N CB 0.550 39.062 38.487 0.042 0.000 1.066 90 N HN 0.139 nan 8.380 nan 0.000 0.465 91 K N 1.507 121.944 120.400 0.061 0.000 2.221 91 K HA 0.450 4.770 4.320 0.000 0.000 0.258 91 K C -0.746 175.918 176.600 0.105 0.000 0.944 91 K CA -0.728 55.605 56.287 0.076 0.000 0.823 91 K CB 1.860 34.395 32.500 0.058 0.000 1.113 91 K HN 0.162 nan 8.250 nan 0.000 0.431 92 V N 4.404 124.401 119.914 0.138 0.000 2.483 92 V HA 0.435 4.555 4.120 0.000 0.000 0.295 92 V C -0.643 175.576 176.094 0.209 0.000 1.035 92 V CA -0.975 61.434 62.300 0.182 0.000 0.896 92 V CB 1.437 33.339 31.823 0.131 0.000 0.986 92 V HN 0.501 nan 8.190 nan 0.000 0.447 93 L N 4.802 126.154 121.223 0.216 0.000 2.410 93 L HA 0.564 4.904 4.340 0.000 0.000 0.270 93 L C -0.380 176.616 176.870 0.210 0.000 0.983 93 L CA -0.657 54.290 54.840 0.177 0.000 0.822 93 L CB 1.671 43.798 42.059 0.113 0.000 1.285 93 L HN 0.336 nan 8.230 nan 0.000 0.409 94 V N 4.536 124.561 119.914 0.185 0.000 2.368 94 V HA 0.229 4.349 4.120 0.000 0.000 0.266 94 V C 1.503 177.663 176.094 0.109 0.000 1.045 94 V CA -0.210 62.184 62.300 0.157 0.000 0.899 94 V CB 1.460 33.362 31.823 0.132 0.000 1.006 94 V HN 0.668 nan 8.190 nan 0.000 0.470 95 L N 2.520 123.812 121.223 0.116 0.000 2.095 95 L HA 0.176 4.516 4.340 0.000 0.000 0.204 95 L C 0.745 177.662 176.870 0.078 0.000 1.080 95 L CA 1.310 56.204 54.840 0.090 0.000 0.759 95 L CB 0.125 42.244 42.059 0.100 0.000 0.914 95 L HN 0.734 nan 8.230 nan 0.000 0.439 96 D N -2.642 117.806 120.400 0.080 0.000 2.694 96 D HA 0.374 5.014 4.640 0.000 0.000 0.260 96 D C -1.121 175.152 176.300 -0.045 0.000 1.250 96 D CA -0.211 53.822 54.000 0.056 0.000 0.763 96 D CB 1.888 42.783 40.800 0.159 0.000 1.311 96 D HN -0.152 nan 8.370 nan 0.000 0.420 97 T N 0.039 114.448 114.554 -0.242 0.000 3.168 97 T HA 0.301 4.651 4.350 0.000 0.000 0.373 97 T C -1.342 172.908 174.700 -0.750 0.000 1.681 97 T CA -0.279 61.450 62.100 -0.619 0.000 1.135 97 T CB 0.890 69.395 68.868 -0.605 0.000 1.477 97 T HN 0.425 nan 8.240 nan 0.000 0.480 98 D N 2.066 121.931 120.400 -0.891 0.000 2.398 98 D HA 0.091 4.731 4.640 0.000 0.000 0.210 98 D C 0.886 177.140 176.300 -0.076 0.000 1.094 98 D CA 0.079 53.843 54.000 -0.393 0.000 0.839 98 D CB -0.187 40.442 40.800 -0.285 0.000 0.963 98 D HN 0.706 nan 8.370 nan 0.000 0.506 99 Y N 0.403 120.670 120.300 -0.054 0.000 3.049 99 Y HA -0.346 4.204 4.550 0.001 0.000 0.478 99 Y C 1.686 177.644 175.900 0.096 0.000 1.177 99 Y CA 1.858 60.015 58.100 0.095 0.000 2.663 99 Y CB -1.376 37.114 38.460 0.050 0.000 0.854 99 Y HN 0.122 nan 8.280 nan 0.000 0.525 100 K N 0.263 120.769 120.400 0.176 0.000 2.356 100 K HA 0.210 4.530 4.320 0.000 0.000 0.195 100 K C 1.291 177.938 176.600 0.078 0.000 1.037 100 K CA 1.060 57.402 56.287 0.091 0.000 1.014 100 K CB 0.373 32.924 32.500 0.084 0.000 0.815 100 K HN 0.520 nan 8.250 nan 0.000 0.507 101 K N -0.840 119.647 120.400 0.146 0.000 2.585 101 K HA 0.111 4.431 4.320 0.000 0.000 0.198 101 K C 0.059 176.917 176.600 0.431 0.000 1.403 101 K CA 0.061 56.492 56.287 0.240 0.000 1.021 101 K CB 0.794 33.465 32.500 0.284 0.000 1.558 101 K HN 0.050 nan 8.250 nan 0.000 0.524 102 Y N -0.459 120.020 120.300 0.299 0.000 2.665 102 Y HA 0.798 5.348 4.550 0.000 0.000 0.336 102 Y C -1.251 174.720 175.900 0.118 0.000 1.085 102 Y CA -1.594 56.663 58.100 0.262 0.000 1.096 102 Y CB 1.417 39.950 38.460 0.122 0.000 1.301 102 Y HN -0.122 nan 8.280 nan 0.000 0.493 103 L N 1.965 123.218 121.223 0.050 0.000 2.592 103 L HA 0.586 4.926 4.340 0.000 0.000 0.258 103 L C -2.300 174.575 176.870 0.009 0.000 0.926 103 L CA -0.615 54.110 54.840 -0.193 0.000 0.885 103 L CB 1.976 43.627 42.059 -0.681 0.000 1.380 103 L HN 0.801 nan 8.230 nan 0.000 0.415 104 L N 5.316 126.597 121.223 0.096 0.000 2.356 104 L HA 0.675 5.015 4.340 0.000 0.000 0.277 104 L C -0.911 176.088 176.870 0.215 0.000 0.996 104 L CA -0.584 54.346 54.840 0.151 0.000 0.822 104 L CB 1.647 43.843 42.059 0.229 0.000 1.256 104 L HN 0.582 nan 8.230 nan 0.000 0.413 105 F N 0.851 120.814 119.950 0.022 0.000 2.664 105 F HA 0.880 5.408 4.527 0.000 0.000 0.317 105 F C -0.965 174.874 175.800 0.064 0.000 1.108 105 F CA -1.207 56.805 58.000 0.021 0.000 0.957 105 F CB 1.306 40.280 39.000 -0.043 0.000 1.365 105 F HN 0.346 nan 8.300 nan 0.000 0.475 106 c N 2.143 120.836 118.600 0.154 0.000 2.994 106 c HA 0.875 5.445 4.570 0.000 0.000 0.304 106 c C -0.658 173.547 174.090 0.190 0.000 1.273 106 c CA -0.908 55.444 56.329 0.038 0.000 1.537 106 c CB 1.904 44.431 42.510 0.029 0.000 2.001 106 c HN 0.995 nan 8.230 nan 0.000 0.471 107 M N 1.529 121.202 119.600 0.122 0.000 2.324 107 M HA 0.754 5.234 4.480 0.000 0.000 0.288 107 M C -1.262 175.083 176.300 0.075 0.000 1.097 107 M CA -0.241 55.141 55.300 0.137 0.000 0.928 107 M CB 2.061 34.769 32.600 0.179 0.000 1.648 107 M HN 0.874 nan 8.290 nan 0.000 0.460 108 E N 2.018 122.257 120.200 0.065 0.000 2.369 108 E HA 0.620 4.970 4.350 0.000 0.000 0.270 108 E C -1.655 174.969 176.600 0.039 0.000 0.909 108 E CA -1.048 55.378 56.400 0.043 0.000 0.775 108 E CB 1.807 31.528 29.700 0.035 0.000 1.270 108 E HN 0.733 nan 8.360 nan 0.000 0.445 109 N N 0.895 119.613 118.700 0.030 0.000 2.444 109 N HA 0.108 4.848 4.740 0.000 0.000 0.262 109 N C 0.229 175.752 175.510 0.021 0.000 0.974 109 N CA -0.275 52.791 53.050 0.026 0.000 0.933 109 N CB 1.803 40.303 38.487 0.022 0.000 1.137 109 N HN 0.583 nan 8.380 nan 0.000 0.498 110 S N 2.401 118.113 115.700 0.021 0.000 2.392 110 S HA -0.294 4.176 4.470 0.000 0.000 0.232 110 S C 1.900 176.508 174.600 0.013 0.000 1.041 110 S CA 1.877 60.087 58.200 0.016 0.000 1.026 110 S CB -0.151 63.058 63.200 0.016 0.000 0.845 110 S HN 0.679 nan 8.310 nan 0.000 0.465 111 A N 0.424 123.252 122.820 0.013 0.000 1.873 111 A HA -0.028 4.292 4.320 0.000 0.000 0.218 111 A C 1.203 178.793 177.584 0.009 0.000 1.193 111 A CA 1.684 53.727 52.037 0.010 0.000 0.629 111 A CB -0.345 18.662 19.000 0.011 0.000 0.826 111 A HN 0.565 nan 8.150 nan 0.000 0.447 112 E N -1.031 119.175 120.200 0.010 0.000 3.108 112 E HA 0.241 4.591 4.350 0.000 0.000 0.228 112 E C -2.444 174.162 176.600 0.010 0.000 1.176 112 E CA -1.917 54.488 56.400 0.008 0.000 0.881 112 E CB 1.194 30.898 29.700 0.007 0.000 1.354 112 E HN 0.310 nan 8.360 nan 0.000 0.400 113 P HA -0.000 nan 4.420 nan 0.000 0.285 113 P C -0.193 177.113 177.300 0.010 0.000 1.521 113 P CA 0.615 63.722 63.100 0.012 0.000 0.792 113 P CB 0.360 32.067 31.700 0.011 0.000 1.613 114 E N -0.306 119.899 120.200 0.009 0.000 2.489 114 E HA 0.023 4.374 4.350 0.000 0.000 0.208 114 E C 0.797 177.403 176.600 0.010 0.000 0.814 114 E CA 0.151 56.557 56.400 0.009 0.000 1.348 114 E CB 0.264 29.967 29.700 0.005 0.000 1.334 114 E HN 0.234 nan 8.360 nan 0.000 0.672 115 Q N 0.844 120.648 119.800 0.007 0.000 2.233 115 Q HA 0.228 4.568 4.340 0.000 0.000 0.340 115 Q C 0.024 176.030 176.000 0.009 0.000 0.899 115 Q CA -0.173 55.633 55.803 0.005 0.000 1.139 115 Q CB 0.780 29.516 28.738 -0.003 0.000 1.273 115 Q HN 0.106 nan 8.270 nan 0.000 0.431 116 S N -0.601 115.107 115.700 0.014 0.000 2.530 116 S HA 0.243 4.713 4.470 0.000 0.000 0.203 116 S C -0.926 173.685 174.600 0.019 0.000 0.787 116 S CA -0.675 57.535 58.200 0.016 0.000 1.015 116 S CB -0.411 62.799 63.200 0.017 0.000 1.687 116 S HN 0.232 nan 8.310 nan 0.000 0.484 117 L N 2.499 123.731 121.223 0.016 0.000 2.301 117 L HA 0.933 5.273 4.340 0.000 0.000 0.278 117 L C -0.301 176.569 176.870 0.001 0.000 1.022 117 L CA -0.177 54.670 54.840 0.011 0.000 0.854 117 L CB 0.890 42.954 42.059 0.007 0.000 1.226 117 L HN 0.562 nan 8.230 nan 0.000 0.429 118 A N 4.211 127.030 122.820 -0.002 0.000 2.355 118 A HA 0.868 5.188 4.320 0.000 0.000 0.324 118 A C -0.918 176.623 177.584 -0.071 0.000 1.117 118 A CA -0.478 51.544 52.037 -0.025 0.000 0.785 118 A CB 1.203 20.193 19.000 -0.017 0.000 1.254 118 A HN 0.740 nan 8.150 nan 0.000 0.453 119 c N 0.276 118.819 118.600 -0.095 0.000 2.994 119 c HA 0.830 5.400 4.570 0.000 0.000 0.304 119 c C -0.313 173.668 174.090 -0.181 0.000 1.273 119 c CA -0.536 55.688 56.329 -0.174 0.000 1.537 119 c CB 1.675 44.172 42.510 -0.022 0.000 2.001 119 c HN 0.966 nan 8.230 nan 0.000 0.471 120 Q N -0.159 119.293 119.800 -0.580 0.000 2.456 120 Q HA 0.522 4.862 4.340 0.000 0.000 0.284 120 Q C -1.485 174.071 176.000 -0.740 0.000 1.061 120 Q CA -0.429 55.005 55.803 -0.616 0.000 0.799 120 Q CB 2.422 30.764 28.738 -0.660 0.000 1.445 120 Q HN 0.827 nan 8.270 nan 0.000 0.411 121 C N 3.343 122.117 119.300 -0.878 0.000 2.291 121 C HA 0.604 5.064 4.460 0.000 0.000 0.322 121 C C -0.523 174.354 174.990 -0.187 0.000 1.205 121 C CA -0.371 58.239 59.018 -0.679 0.000 1.495 121 C CB -1.019 26.071 27.740 -1.083 0.000 2.127 121 C HN 0.685 nan 8.230 nan 0.000 0.452 122 L N 5.987 127.197 121.223 -0.022 0.000 2.416 122 L HA 0.855 5.195 4.340 0.000 0.000 0.262 122 L C 0.011 177.079 176.870 0.330 0.000 1.093 122 L CA -0.477 54.444 54.840 0.135 0.000 0.801 122 L CB 1.525 43.528 42.059 -0.094 0.000 1.191 122 L HN 0.591 nan 8.230 nan 0.000 0.459 123 V N -1.721 118.562 119.914 0.615 0.000 3.120 123 V HA 0.483 4.603 4.120 0.000 0.000 0.303 123 V C 0.280 176.731 176.094 0.594 0.000 1.238 123 V CA -1.011 61.663 62.300 0.624 0.000 1.008 123 V CB 2.038 34.082 31.823 0.368 0.000 1.064 123 V HN 0.623 nan 8.190 nan 0.000 0.434 124 R N 1.061 121.699 120.500 0.230 0.000 2.062 124 R HA 0.090 4.430 4.340 0.000 0.000 0.229 124 R C 1.126 177.489 176.300 0.106 0.000 1.128 124 R CA 1.665 57.682 56.100 -0.137 0.000 0.960 124 R CB -0.448 29.693 30.300 -0.266 0.000 0.855 124 R HN 1.004 nan 8.270 nan 0.000 0.432 125 T N 0.014 114.651 114.554 0.138 0.000 2.929 125 T HA 0.333 4.683 4.350 0.000 0.000 0.284 125 T C -2.279 172.443 174.700 0.038 0.000 1.014 125 T CA -2.005 60.164 62.100 0.114 0.000 1.051 125 T CB 2.374 71.268 68.868 0.043 0.000 1.028 125 T HN -0.009 nan 8.240 nan 0.000 0.485 126 P HA 0.325 nan 4.420 nan 0.000 0.249 126 P C -0.473 176.696 177.300 -0.219 0.000 1.686 126 P CA 0.080 62.875 63.100 -0.510 0.000 0.873 126 P CB -0.105 31.150 31.700 -0.742 0.000 1.828 127 E N -0.482 119.665 120.200 -0.088 0.000 2.299 127 E HA 0.381 4.731 4.350 0.000 0.000 0.265 127 E C -0.846 175.756 176.600 0.004 0.000 0.911 127 E CA -1.055 55.323 56.400 -0.036 0.000 0.789 127 E CB 1.890 31.584 29.700 -0.009 0.000 1.246 127 E HN -0.224 nan 8.360 nan 0.000 0.427 128 V N 2.904 122.824 119.914 0.010 0.000 2.389 128 V HA 0.124 4.244 4.120 0.000 0.000 0.264 128 V C -0.316 175.796 176.094 0.031 0.000 1.049 128 V CA -0.205 62.112 62.300 0.027 0.000 0.932 128 V CB 0.955 32.791 31.823 0.020 0.000 1.011 128 V HN 0.564 nan 8.190 nan 0.000 0.475 129 D N 4.321 124.747 120.400 0.043 0.000 2.479 129 D HA 0.113 4.753 4.640 0.000 0.000 0.218 129 D C 0.885 177.192 176.300 0.012 0.000 1.131 129 D CA -0.251 53.772 54.000 0.039 0.000 0.916 129 D CB 0.902 41.745 40.800 0.071 0.000 1.022 129 D HN 0.524 nan 8.370 nan 0.000 0.515 130 D N 2.277 122.681 120.400 0.007 0.000 2.133 130 D HA -0.221 4.419 4.640 0.000 0.000 0.195 130 D C 1.404 177.691 176.300 -0.021 0.000 0.997 130 D CA 0.973 54.972 54.000 -0.002 0.000 0.840 130 D CB 0.319 41.119 40.800 0.001 0.000 0.947 130 D HN 0.640 nan 8.370 nan 0.000 0.452 131 E N 0.579 120.761 120.200 -0.031 0.000 2.110 131 E HA -0.152 4.198 4.350 0.000 0.000 0.193 131 E C 2.025 178.535 176.600 -0.150 0.000 0.988 131 E CA 0.957 57.318 56.400 -0.066 0.000 0.804 131 E CB 0.071 29.743 29.700 -0.046 0.000 0.745 131 E HN 0.178 nan 8.360 nan 0.000 0.458 132 A N 1.040 123.759 122.820 -0.170 0.000 1.855 132 A HA -0.141 4.179 4.320 0.000 0.000 0.215 132 A C 2.198 179.700 177.584 -0.136 0.000 1.191 132 A CA 1.047 52.905 52.037 -0.298 0.000 0.613 132 A CB -0.741 18.176 19.000 -0.137 0.000 0.829 132 A HN 0.304 nan 8.150 nan 0.000 0.442 133 L N -0.515 120.686 121.223 -0.036 0.000 2.081 133 L HA -0.232 4.108 4.340 0.000 0.000 0.212 133 L C 2.748 179.663 176.870 0.074 0.000 1.080 133 L CA 1.433 56.307 54.840 0.057 0.000 0.754 133 L CB -0.583 41.504 42.059 0.046 0.000 0.893 133 L HN 0.429 nan 8.230 nan 0.000 0.433 134 E N 0.610 120.808 120.200 -0.002 0.000 2.033 134 E HA -0.251 4.100 4.350 0.000 0.000 0.199 134 E C 2.129 178.718 176.600 -0.018 0.000 1.011 134 E CA 1.472 57.862 56.400 -0.017 0.000 0.815 134 E CB -0.150 29.526 29.700 -0.039 0.000 0.755 134 E HN 0.506 nan 8.360 nan 0.000 0.451 135 K N -0.265 120.102 120.400 -0.056 0.000 2.209 135 K HA -0.147 4.174 4.320 0.000 0.000 0.204 135 K C 2.097 178.726 176.600 0.048 0.000 1.048 135 K CA 0.828 57.090 56.287 -0.043 0.000 0.940 135 K CB -0.246 32.163 32.500 -0.151 0.000 0.729 135 K HN 0.059 nan 8.250 nan 0.000 0.451 136 F N 2.806 122.698 119.950 -0.097 0.000 2.098 136 F HA -0.128 4.398 4.527 -0.002 0.000 0.294 136 F C 1.593 177.354 175.800 -0.066 0.000 1.107 136 F CA 1.398 59.356 58.000 -0.070 0.000 1.234 136 F CB -0.228 38.733 39.000 -0.065 0.000 1.002 136 F HN -0.051 nan 8.300 nan 0.000 0.472 137 D N 0.276 120.630 120.400 -0.077 0.000 2.149 137 D HA -0.177 4.463 4.640 0.000 0.000 0.198 137 D C 2.229 178.432 176.300 -0.161 0.000 0.990 137 D CA 1.247 55.146 54.000 -0.168 0.000 0.839 137 D CB -0.300 40.458 40.800 -0.070 0.000 0.948 137 D HN 0.270 nan 8.370 nan 0.000 0.460 138 K N 0.142 120.483 120.400 -0.099 0.000 2.026 138 K HA -0.005 4.315 4.320 0.000 0.000 0.208 138 K C 1.834 178.376 176.600 -0.097 0.000 1.048 138 K CA 1.169 57.408 56.287 -0.079 0.000 0.929 138 K CB -0.026 32.448 32.500 -0.044 0.000 0.713 138 K HN 0.032 nan 8.250 nan 0.000 0.439 139 A N -0.027 122.729 122.820 -0.107 0.000 2.235 139 A HA -0.006 4.314 4.320 0.000 0.000 0.208 139 A C 1.518 178.992 177.584 -0.184 0.000 1.172 139 A CA 0.798 52.772 52.037 -0.105 0.000 0.786 139 A CB -0.013 18.959 19.000 -0.048 0.000 0.804 139 A HN 0.161 nan 8.150 nan 0.000 0.479 140 L N -0.569 120.491 121.223 -0.271 0.000 2.515 140 L HA 0.088 4.428 4.340 0.000 0.000 0.223 140 L C 2.227 178.970 176.870 -0.212 0.000 1.079 140 L CA 1.411 56.064 54.840 -0.311 0.000 0.857 140 L CB -0.144 41.615 42.059 -0.500 0.000 1.050 140 L HN 0.559 nan 8.230 nan 0.000 0.476 141 K N -0.269 120.031 120.400 -0.168 0.000 2.519 141 K HA -0.019 4.301 4.320 0.000 0.000 0.196 141 K C 1.293 177.829 176.600 -0.106 0.000 1.041 141 K CA 1.343 57.554 56.287 -0.128 0.000 0.954 141 K CB -0.118 32.322 32.500 -0.099 0.000 0.774 141 K HN 0.169 nan 8.250 nan 0.000 0.480 142 A N 0.918 123.676 122.820 -0.104 0.000 2.390 142 A HA 0.326 4.646 4.320 0.000 0.000 0.232 142 A C 0.384 177.919 177.584 -0.081 0.000 1.233 142 A CA -0.488 51.502 52.037 -0.078 0.000 0.907 142 A CB 0.223 19.186 19.000 -0.061 0.000 0.967 142 A HN 0.180 nan 8.150 nan 0.000 0.512 143 L N 0.288 121.446 121.223 -0.109 0.000 2.334 143 L HA 0.401 4.742 4.340 0.000 0.000 0.270 143 L C -2.019 174.777 176.870 -0.124 0.000 1.018 143 L CA -2.190 52.589 54.840 -0.102 0.000 0.811 143 L CB 1.676 43.666 42.059 -0.115 0.000 1.271 143 L HN -0.020 nan 8.230 nan 0.000 0.443 144 P HA 0.116 nan 4.420 nan 0.000 0.218 144 P C -0.750 176.440 177.300 -0.183 0.000 1.793 144 P CA -0.202 62.833 63.100 -0.109 0.000 0.941 144 P CB 0.183 31.909 31.700 0.043 0.000 1.919 145 M N 1.171 120.608 119.600 -0.271 0.000 2.185 145 M HA 0.142 4.622 4.480 0.000 0.000 0.357 145 M C 0.503 176.559 176.300 -0.406 0.000 1.260 145 M CA 0.062 55.230 55.300 -0.221 0.000 1.124 145 M CB -0.180 32.304 32.600 -0.193 0.000 1.600 145 M HN 0.215 nan 8.290 nan 0.000 0.467 146 H N 2.315 121.358 119.070 -0.045 0.000 2.567 146 H HA 0.624 5.180 4.556 -0.001 0.000 0.267 146 H C -0.584 174.724 175.328 -0.034 0.000 1.148 146 H CA -0.093 55.933 56.048 -0.037 0.000 1.031 146 H CB 0.903 30.647 29.762 -0.030 0.000 1.691 146 H HN 0.609 nan 8.280 nan 0.000 0.588 147 I N 0.241 120.825 120.570 0.022 0.000 2.718 147 I HA 0.388 4.558 4.170 0.000 0.000 0.287 147 I C -1.872 174.234 176.117 -0.018 0.000 1.645 147 I CA -0.669 60.635 61.300 0.007 0.000 1.030 147 I CB 1.255 39.270 38.000 0.024 0.000 1.470 147 I HN -0.010 nan 8.210 nan 0.000 0.455 148 R N 5.899 126.383 120.500 -0.026 0.000 2.651 148 R HA 0.820 5.160 4.340 0.000 0.000 0.278 148 R C -2.012 174.257 176.300 -0.051 0.000 1.010 148 R CA -0.529 55.556 56.100 -0.025 0.000 0.896 148 R CB 2.191 32.472 30.300 -0.033 0.000 1.211 148 R HN 0.429 nan 8.270 nan 0.000 0.456 149 L N 0.316 121.492 121.223 -0.079 0.000 2.408 149 L HA 0.697 5.037 4.340 0.000 0.000 0.268 149 L C -0.535 176.114 176.870 -0.367 0.000 0.986 149 L CA -0.301 54.395 54.840 -0.239 0.000 0.820 149 L CB 2.332 44.225 42.059 -0.278 0.000 1.303 149 L HN 0.577 nan 8.230 nan 0.000 0.411 150 S N 1.543 116.969 115.700 -0.458 0.000 2.526 150 S HA 0.855 5.325 4.470 0.000 0.000 0.293 150 S C -1.082 173.207 174.600 -0.517 0.000 1.092 150 S CA -0.348 57.632 58.200 -0.367 0.000 0.980 150 S CB 0.604 63.727 63.200 -0.129 0.000 1.048 150 S HN 0.256 nan 8.310 nan 0.000 0.483 151 F N 2.291 122.303 119.950 0.104 0.000 2.557 151 F HA 0.537 5.061 4.527 -0.004 0.000 0.336 151 F C 0.833 176.655 175.800 0.036 0.000 1.058 151 F CA -0.865 57.194 58.000 0.099 0.000 0.988 151 F CB 1.298 40.412 39.000 0.190 0.000 1.275 151 F HN 0.567 nan 8.300 nan 0.000 0.488 152 N N 1.048 119.882 118.700 0.223 0.000 2.443 152 N HA 0.318 5.058 4.740 0.000 0.000 0.293 152 N C -2.214 173.306 175.510 0.017 0.000 1.159 152 N CA -1.590 51.510 53.050 0.085 0.000 0.904 152 N CB 1.577 40.098 38.487 0.057 0.000 1.214 152 N HN 0.190 nan 8.380 nan 0.000 0.513 153 P HA -0.160 nan 4.420 nan 0.000 0.216 153 P C 0.994 178.225 177.300 -0.115 0.000 1.153 153 P CA 1.614 64.656 63.100 -0.095 0.000 0.858 153 P CB 0.135 31.790 31.700 -0.076 0.000 0.789 154 T N -0.547 113.965 114.554 -0.070 0.000 2.788 154 T HA -0.179 4.172 4.350 0.000 0.000 0.268 154 T C 1.779 176.420 174.700 -0.098 0.000 1.044 154 T CA 1.256 63.314 62.100 -0.071 0.000 1.139 154 T CB -0.686 68.160 68.868 -0.036 0.000 0.867 154 T HN 0.335 nan 8.240 nan 0.000 0.454 155 Q N 0.517 120.267 119.800 -0.083 0.000 2.224 155 Q HA 0.079 4.419 4.340 0.000 0.000 0.203 155 Q C 2.142 177.898 176.000 -0.407 0.000 0.970 155 Q CA 0.836 56.557 55.803 -0.137 0.000 0.865 155 Q CB -0.388 28.370 28.738 0.033 0.000 0.922 155 Q HN 0.480 nan 8.270 nan 0.000 0.445 156 L N 0.826 121.807 121.223 -0.403 0.000 2.551 156 L HA -0.103 4.238 4.340 0.000 0.000 0.228 156 L C 1.359 178.024 176.870 -0.341 0.000 1.153 156 L CA 0.629 55.136 54.840 -0.555 0.000 0.851 156 L CB -0.184 41.631 42.059 -0.408 0.000 0.959 156 L HN 0.225 nan 8.230 nan 0.000 0.451 157 E N -0.357 119.699 120.200 -0.240 0.000 2.502 157 E HA 0.015 4.365 4.350 0.000 0.000 0.194 157 E C 0.122 176.653 176.600 -0.116 0.000 1.062 157 E CA 0.086 56.409 56.400 -0.129 0.000 0.867 157 E CB 0.263 29.906 29.700 -0.096 0.000 0.888 157 E HN 0.315 nan 8.360 nan 0.000 0.510 158 E N 1.156 121.239 120.200 -0.195 0.000 2.151 158 E HA 0.035 4.385 4.350 0.000 0.000 0.275 158 E C 0.664 177.189 176.600 -0.124 0.000 0.936 158 E CA -0.194 56.122 56.400 -0.140 0.000 0.777 158 E CB 1.539 31.160 29.700 -0.131 0.000 1.108 158 E HN 0.218 nan 8.360 nan 0.000 0.401 159 Q N 0.925 120.689 119.800 -0.061 0.000 2.217 159 Q HA -0.186 4.154 4.340 0.000 0.000 0.209 159 Q C 1.101 177.056 176.000 -0.075 0.000 0.988 159 Q CA 1.573 57.355 55.803 -0.036 0.000 0.878 159 Q CB -0.166 28.553 28.738 -0.032 0.000 0.909 159 Q HN 0.316 nan 8.270 nan 0.000 0.424 160 c N 0.090 118.626 118.600 -0.106 0.000 2.976 160 c HA 0.275 4.845 4.570 0.000 0.000 0.274 160 c C -0.955 172.919 174.090 -0.360 0.000 1.487 160 c CA -0.614 55.591 56.329 -0.205 0.000 1.789 160 c CB -1.439 41.170 42.510 0.166 0.000 2.771 160 c HN 0.572 nan 8.230 nan 0.000 0.551 161 H N -0.160 118.537 119.070 -0.622 0.000 3.580 161 H HA -0.138 4.417 4.556 -0.002 0.000 0.284 161 H C 0.565 175.768 175.328 -0.208 0.000 0.751 161 H CA 0.708 56.419 56.048 -0.561 0.000 0.847 161 H CB -0.966 28.128 29.762 -1.112 0.000 1.419 161 H HN 0.449 nan 8.280 nan 0.000 0.312 162 I N 0.000 120.551 120.570 -0.032 0.000 2.984 162 I HA 0.000 4.170 4.170 0.000 0.000 0.288 162 I CA 0.000 61.328 61.300 0.047 0.000 1.566 162 I CB 0.000 38.024 38.000 0.040 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494