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 1veq_1_H DATA FIRST_RESID 3 DATA SEQUENCE SFTIPGLSDK KASDVADLLQ KQLSTYNDLH LTLKHVHWNV VGPNFIGVHE DATA SEQUENCE MIDPQVELVR GYADEVAERI ATLGKSPKGT PGAIIKDRTW DDYSVERDTV DATA SEQUENCE QAHLAALDLV YNGVIEDTRK SIEKLEDLDL VSQDLLIAHA GELEKFQWFV DATA SEQUENCE RAHLESAG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.565 174.600 -0.059 0.000 1.055 3 S CA 0.000 58.137 58.200 -0.106 0.000 1.107 3 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 4 F N 0.026 119.977 119.950 0.001 0.000 2.362 4 F HA 0.978 5.505 4.527 0.000 0.000 0.340 4 F C 0.279 176.080 175.800 0.001 0.000 1.088 4 F CA -0.518 57.483 58.000 0.001 0.000 1.096 4 F CB 0.546 39.547 39.000 0.002 0.000 1.486 4 F HN 0.192 nan 8.300 nan 0.000 0.500 5 T N -0.177 114.632 114.554 0.425 0.000 2.886 5 T HA 0.362 4.712 4.350 0.000 0.000 0.341 5 T C -1.462 173.364 174.700 0.210 0.000 1.839 5 T CA -0.817 61.432 62.100 0.249 0.000 1.052 5 T CB 0.481 69.392 68.868 0.073 0.000 1.715 5 T HN 0.652 nan 8.240 nan 0.000 0.504 6 I N 3.928 124.588 120.570 0.150 0.000 2.821 6 I HA 0.181 4.351 4.170 0.000 0.000 0.294 6 I C -1.911 174.244 176.117 0.062 0.000 1.210 6 I CA -1.071 60.284 61.300 0.091 0.000 1.430 6 I CB 0.226 38.265 38.000 0.065 0.000 1.356 6 I HN 0.399 nan 8.210 nan 0.000 0.563 7 P HA 0.198 nan 4.420 nan 0.000 0.263 7 P C 0.669 177.984 177.300 0.024 0.000 1.345 7 P CA 0.469 63.588 63.100 0.032 0.000 1.119 7 P CB 0.180 31.893 31.700 0.022 0.000 1.363 8 G N 1.925 110.739 108.800 0.024 0.000 2.870 8 G HA2 -0.085 3.875 3.960 0.000 0.000 0.216 8 G HA3 -0.085 3.875 3.960 0.000 0.000 0.216 8 G C -0.441 174.468 174.900 0.015 0.000 0.973 8 G CA -0.515 44.595 45.100 0.017 0.000 0.807 8 G HN 0.386 nan 8.290 nan 0.000 0.573 9 L N 2.655 123.890 121.223 0.019 0.000 2.362 9 L HA 0.578 4.918 4.340 0.000 0.000 0.275 9 L C 0.712 177.589 176.870 0.012 0.000 0.998 9 L CA -0.901 53.948 54.840 0.015 0.000 0.820 9 L CB 2.092 44.161 42.059 0.017 0.000 1.270 9 L HN 0.309 nan 8.230 nan 0.000 0.415 10 S N -0.233 115.470 115.700 0.005 0.000 2.533 10 S HA 0.036 4.505 4.470 0.000 0.000 0.282 10 S C 0.468 175.066 174.600 -0.003 0.000 1.304 10 S CA -0.683 57.518 58.200 0.002 0.000 1.063 10 S CB 0.944 64.143 63.200 -0.002 0.000 0.881 10 S HN 0.608 nan 8.310 nan 0.000 0.493 11 D N 1.164 121.561 120.400 -0.005 0.000 2.362 11 D HA -0.125 4.516 4.640 0.000 0.000 0.215 11 D C 1.665 177.952 176.300 -0.020 0.000 0.978 11 D CA 1.096 55.087 54.000 -0.015 0.000 0.921 11 D CB 0.115 40.904 40.800 -0.018 0.000 0.895 11 D HN 0.534 nan 8.370 nan 0.000 0.494 12 K N 0.930 121.321 120.400 -0.016 0.000 2.121 12 K HA 0.017 4.337 4.320 0.000 0.000 0.203 12 K C 1.655 178.245 176.600 -0.017 0.000 1.041 12 K CA 0.667 56.943 56.287 -0.017 0.000 0.969 12 K CB 0.113 32.604 32.500 -0.014 0.000 0.799 12 K HN -0.022 nan 8.250 nan 0.000 0.456 13 K N 0.715 121.108 120.400 -0.012 0.000 2.032 13 K HA -0.105 4.215 4.320 0.000 0.000 0.209 13 K C 2.220 178.813 176.600 -0.013 0.000 1.048 13 K CA 1.428 57.708 56.287 -0.012 0.000 0.927 13 K CB -0.206 32.290 32.500 -0.007 0.000 0.712 13 K HN 0.199 nan 8.250 nan 0.000 0.441 14 A N 0.939 123.752 122.820 -0.011 0.000 1.873 14 A HA -0.249 4.071 4.320 0.000 0.000 0.218 14 A C 2.239 179.810 177.584 -0.021 0.000 1.193 14 A CA 2.321 54.351 52.037 -0.011 0.000 0.629 14 A CB -0.945 18.049 19.000 -0.009 0.000 0.826 14 A HN 0.301 nan 8.150 nan 0.000 0.447 15 S N -0.807 114.876 115.700 -0.029 0.000 2.399 15 S HA -0.166 4.304 4.470 0.000 0.000 0.231 15 S C 1.607 176.189 174.600 -0.031 0.000 1.022 15 S CA 1.605 59.785 58.200 -0.035 0.000 0.983 15 S CB -0.524 62.653 63.200 -0.038 0.000 0.803 15 S HN 0.544 nan 8.310 nan 0.000 0.480 16 D N 0.364 120.748 120.400 -0.027 0.000 2.183 16 D HA -0.001 4.639 4.640 0.000 0.000 0.203 16 D C 1.939 178.223 176.300 -0.028 0.000 0.969 16 D CA 0.656 54.640 54.000 -0.027 0.000 0.842 16 D CB -0.186 40.600 40.800 -0.023 0.000 0.957 16 D HN 0.271 nan 8.370 nan 0.000 0.484 17 V N 1.030 120.930 119.914 -0.024 0.000 2.323 17 V HA -0.188 3.932 4.120 0.000 0.000 0.244 17 V C 2.492 178.570 176.094 -0.027 0.000 1.041 17 V CA 1.593 63.879 62.300 -0.024 0.000 1.025 17 V CB -0.792 31.021 31.823 -0.016 0.000 0.656 17 V HN 0.165 nan 8.190 nan 0.000 0.451 18 A N -0.004 122.801 122.820 -0.024 0.000 1.869 18 A HA -0.353 3.967 4.320 0.000 0.000 0.218 18 A C 2.076 179.640 177.584 -0.033 0.000 1.203 18 A CA 2.357 54.379 52.037 -0.025 0.000 0.638 18 A CB -0.971 18.011 19.000 -0.029 0.000 0.831 18 A HN 0.542 nan 8.150 nan 0.000 0.450 19 D N -0.471 119.907 120.400 -0.036 0.000 2.172 19 D HA -0.164 4.476 4.640 0.000 0.000 0.196 19 D C 1.918 178.188 176.300 -0.050 0.000 0.999 19 D CA 1.313 55.287 54.000 -0.042 0.000 0.856 19 D CB -0.188 40.588 40.800 -0.041 0.000 0.934 19 D HN 0.470 nan 8.370 nan 0.000 0.453 20 L N 0.230 121.425 121.223 -0.048 0.000 2.027 20 L HA -0.132 4.208 4.340 0.000 0.000 0.206 20 L C 2.599 179.427 176.870 -0.070 0.000 1.074 20 L CA 0.584 55.390 54.840 -0.057 0.000 0.745 20 L CB -0.176 41.853 42.059 -0.050 0.000 0.898 20 L HN 0.046 nan 8.230 nan 0.000 0.433 21 L N -1.062 120.126 121.223 -0.058 0.000 2.027 21 L HA -0.226 4.114 4.340 0.000 0.000 0.206 21 L C 2.584 179.414 176.870 -0.068 0.000 1.074 21 L CA 0.920 55.723 54.840 -0.062 0.000 0.745 21 L CB -0.707 41.336 42.059 -0.027 0.000 0.898 21 L HN 0.280 nan 8.230 nan 0.000 0.433 22 Q N 1.110 120.881 119.800 -0.048 0.000 2.242 22 Q HA -0.285 4.055 4.340 0.000 0.000 0.211 22 Q C 2.030 177.988 176.000 -0.070 0.000 0.992 22 Q CA 2.009 57.786 55.803 -0.044 0.000 0.889 22 Q CB -0.225 28.489 28.738 -0.039 0.000 0.913 22 Q HN 0.370 nan 8.270 nan 0.000 0.422 23 K N -0.939 119.406 120.400 -0.091 0.000 2.007 23 K HA -0.195 4.125 4.320 0.000 0.000 0.206 23 K C 2.150 178.660 176.600 -0.151 0.000 1.047 23 K CA 1.275 57.492 56.287 -0.117 0.000 0.937 23 K CB -0.137 32.293 32.500 -0.117 0.000 0.718 23 K HN 0.163 nan 8.250 nan 0.000 0.438 24 Q N 1.324 121.008 119.800 -0.194 0.000 2.077 24 Q HA -0.198 4.142 4.340 0.000 0.000 0.206 24 Q C 2.051 177.763 176.000 -0.479 0.000 0.989 24 Q CA 1.931 57.509 55.803 -0.374 0.000 0.853 24 Q CB -0.418 28.092 28.738 -0.378 0.000 0.907 24 Q HN 0.448 nan 8.270 nan 0.000 0.418 25 L N -0.534 120.548 121.223 -0.236 0.000 1.990 25 L HA -0.261 4.079 4.340 0.000 0.000 0.213 25 L C 2.123 178.994 176.870 0.001 0.000 1.072 25 L CA 2.103 56.906 54.840 -0.062 0.000 0.755 25 L CB -0.507 41.566 42.059 0.024 0.000 0.889 25 L HN 0.192 nan 8.230 nan 0.000 0.432 26 S N -0.903 114.784 115.700 -0.022 0.000 2.399 26 S HA -0.188 4.282 4.470 0.000 0.000 0.231 26 S C 1.763 176.409 174.600 0.077 0.000 1.022 26 S CA 1.663 59.874 58.200 0.019 0.000 0.983 26 S CB -0.474 62.709 63.200 -0.028 0.000 0.803 26 S HN 0.597 nan 8.310 nan 0.000 0.480 27 T N 1.197 115.774 114.554 0.038 0.000 2.708 27 T HA -0.105 4.245 4.350 0.000 0.000 0.266 27 T C 1.447 176.282 174.700 0.225 0.000 1.037 27 T CA 1.349 63.573 62.100 0.207 0.000 1.146 27 T CB -0.508 68.419 68.868 0.098 0.000 0.865 27 T HN 0.538 nan 8.240 nan 0.000 0.435 28 Y N 1.675 122.048 120.300 0.123 0.000 2.145 28 Y HA -0.157 4.393 4.550 0.000 0.000 0.286 28 Y C 2.873 178.827 175.900 0.090 0.000 1.145 28 Y CA 0.356 58.522 58.100 0.110 0.000 1.148 28 Y CB -0.267 38.291 38.460 0.163 0.000 0.981 28 Y HN 0.156 nan 8.280 nan 0.000 0.507 29 N N 0.580 119.431 118.700 0.251 0.000 2.094 29 N HA -0.226 4.514 4.740 0.000 0.000 0.191 29 N C 1.344 176.706 175.510 -0.246 0.000 1.023 29 N CA 1.908 54.952 53.050 -0.011 0.000 0.857 29 N CB -0.646 37.879 38.487 0.063 0.000 1.013 29 N HN 0.460 nan 8.380 nan 0.000 0.426 30 D N 0.344 120.736 120.400 -0.014 0.000 2.077 30 D HA -0.112 4.528 4.640 0.000 0.000 0.196 30 D C 2.079 178.311 176.300 -0.113 0.000 0.986 30 D CA 0.521 54.517 54.000 -0.005 0.000 0.829 30 D CB -0.194 40.739 40.800 0.222 0.000 0.983 30 D HN 0.039 nan 8.370 nan 0.000 0.453 31 L N 0.729 121.912 121.223 -0.067 0.000 1.965 31 L HA -0.276 4.064 4.340 0.000 0.000 0.226 31 L C 2.385 179.191 176.870 -0.106 0.000 1.083 31 L CA 2.888 57.659 54.840 -0.115 0.000 0.790 31 L CB -1.544 40.472 42.059 -0.071 0.000 0.898 31 L HN 0.452 nan 8.230 nan 0.000 0.439 32 H N -1.537 117.495 119.070 -0.064 0.000 2.457 32 H HA -0.142 4.414 4.556 0.000 0.000 0.297 32 H C 1.969 177.232 175.328 -0.107 0.000 1.092 32 H CA 2.037 58.019 56.048 -0.110 0.000 1.309 32 H CB -0.787 28.915 29.762 -0.099 0.000 1.382 32 H HN 0.466 nan 8.280 nan 0.000 0.535 33 L N -0.065 120.897 121.223 -0.434 0.000 2.109 33 L HA -0.094 4.246 4.340 0.000 0.000 0.207 33 L C 2.175 178.982 176.870 -0.105 0.000 1.086 33 L CA 1.519 56.230 54.840 -0.215 0.000 0.760 33 L CB -0.285 41.632 42.059 -0.237 0.000 0.910 33 L HN 0.425 nan 8.230 nan 0.000 0.437 34 T N -0.055 114.412 114.554 -0.145 0.000 2.777 34 T HA -0.124 4.226 4.350 0.000 0.000 0.266 34 T C 1.958 176.533 174.700 -0.208 0.000 1.040 34 T CA 0.665 62.667 62.100 -0.163 0.000 1.141 34 T CB -0.050 68.682 68.868 -0.228 0.000 0.868 34 T HN 0.041 nan 8.240 nan 0.000 0.444 35 L N 1.112 122.218 121.223 -0.195 0.000 1.990 35 L HA -0.125 4.215 4.340 0.000 0.000 0.213 35 L C 2.492 179.190 176.870 -0.286 0.000 1.072 35 L CA 1.920 56.636 54.840 -0.207 0.000 0.755 35 L CB -1.075 40.874 42.059 -0.184 0.000 0.889 35 L HN 0.189 nan 8.230 nan 0.000 0.432 36 K N -1.114 119.070 120.400 -0.361 0.000 2.147 36 K HA -0.221 4.099 4.320 0.000 0.000 0.205 36 K C 2.139 178.193 176.600 -0.909 0.000 1.049 36 K CA 1.082 56.935 56.287 -0.723 0.000 0.936 36 K CB -0.251 31.799 32.500 -0.749 0.000 0.722 36 K HN 0.337 nan 8.250 nan 0.000 0.446 37 H N -0.473 118.330 119.070 -0.445 0.000 2.319 37 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 37 H C 1.778 177.079 175.328 -0.045 0.000 1.092 37 H CA 2.088 58.114 56.048 -0.038 0.000 1.302 37 H CB -0.245 29.552 29.762 0.058 0.000 1.373 37 H HN 0.057 nan 8.280 nan 0.000 0.497 38 V N -0.478 119.292 119.914 -0.240 0.000 2.548 38 V HA -0.142 3.978 4.120 0.000 0.000 0.249 38 V C 2.297 178.249 176.094 -0.237 0.000 1.055 38 V CA 2.315 64.376 62.300 -0.400 0.000 1.065 38 V CB -0.859 30.701 31.823 -0.437 0.000 0.681 38 V HN 0.617 nan 8.190 nan 0.000 0.462 39 H N -0.775 118.089 119.070 -0.344 0.000 2.460 39 H HA -0.184 4.372 4.556 0.000 0.000 0.297 39 H C 1.770 177.113 175.328 0.024 0.000 1.103 39 H CA 2.690 58.578 56.048 -0.267 0.000 1.292 39 H CB -0.181 29.246 29.762 -0.558 0.000 1.376 39 H HN 0.644 nan 8.280 nan 0.000 0.531 40 W N -0.121 121.164 121.300 -0.024 0.000 2.630 40 W HA 0.162 4.822 4.660 -0.000 0.000 0.275 40 W C 1.025 177.482 176.519 -0.103 0.000 1.192 40 W CA 0.073 57.374 57.345 -0.073 0.000 1.410 40 W CB -0.417 29.009 29.460 -0.057 0.000 1.075 40 W HN 0.239 nan 8.180 nan 0.000 0.581 41 N N 0.799 119.537 118.700 0.064 0.000 2.313 41 N HA 0.057 4.797 4.740 0.000 0.000 0.207 41 N C 0.037 175.603 175.510 0.092 0.000 1.141 41 N CA 0.273 53.343 53.050 0.034 0.000 0.830 41 N CB 0.831 39.325 38.487 0.012 0.000 1.008 41 N HN -0.194 nan 8.380 nan 0.000 0.481 42 V N 1.521 121.474 119.914 0.064 0.000 2.607 42 V HA 0.369 4.489 4.120 0.000 0.000 0.289 42 V C 0.444 176.605 176.094 0.111 0.000 1.053 42 V CA -0.612 61.804 62.300 0.194 0.000 0.996 42 V CB 1.521 33.488 31.823 0.241 0.000 0.995 42 V HN 0.085 nan 8.190 nan 0.000 0.476 43 V N 1.323 121.297 119.914 0.100 0.000 3.048 43 V HA 1.123 5.243 4.120 0.000 0.000 0.303 43 V C -0.254 175.863 176.094 0.039 0.000 1.214 43 V CA 0.215 62.471 62.300 -0.074 0.000 0.984 43 V CB 1.423 33.171 31.823 -0.125 0.000 1.054 43 V HN 1.424 nan 8.190 nan 0.000 0.430 44 G N 2.896 111.712 108.800 0.026 0.000 2.333 44 G HA2 0.503 4.463 3.960 0.000 0.000 0.288 44 G HA3 0.503 4.463 3.960 0.000 0.000 0.288 44 G C -2.918 172.033 174.900 0.084 0.000 1.286 44 G CA 0.268 45.407 45.100 0.065 0.000 0.865 44 G HN 0.583 nan 8.290 nan 0.000 0.506 45 P HA 0.112 nan 4.420 nan 0.000 0.219 45 P C 0.809 178.167 177.300 0.098 0.000 1.154 45 P CA 1.005 64.147 63.100 0.070 0.000 0.826 45 P CB 0.110 31.836 31.700 0.045 0.000 0.795 46 N N -0.243 118.521 118.700 0.106 0.000 2.558 46 N HA 0.006 4.746 4.740 0.000 0.000 0.281 46 N C 0.790 176.379 175.510 0.132 0.000 1.219 46 N CA -0.442 52.666 53.050 0.096 0.000 0.942 46 N CB -0.722 37.810 38.487 0.075 0.000 1.241 46 N HN 0.030 nan 8.380 nan 0.000 0.511 47 F N 2.029 121.988 119.950 0.015 0.000 2.000 47 F HA -0.193 4.334 4.527 0.000 0.000 0.296 47 F C 1.886 177.703 175.800 0.029 0.000 1.159 47 F CA 1.265 59.270 58.000 0.009 0.000 1.183 47 F CB -0.355 38.629 39.000 -0.026 0.000 0.959 47 F HN -0.021 nan 8.300 nan 0.000 0.490 48 I N 1.387 121.628 120.570 -0.549 0.000 2.113 48 I HA -0.358 3.812 4.170 0.000 0.000 0.242 48 I C 2.804 178.740 176.117 -0.301 0.000 1.057 48 I CA 1.911 62.862 61.300 -0.582 0.000 1.314 48 I CB -2.158 35.703 38.000 -0.231 0.000 1.022 48 I HN 0.460 nan 8.210 nan 0.000 0.408 49 G N 0.565 109.276 108.800 -0.148 0.000 2.732 49 G HA2 -0.314 3.646 3.960 0.000 0.000 0.222 49 G HA3 -0.314 3.646 3.960 0.000 0.000 0.222 49 G C 1.776 176.606 174.900 -0.118 0.000 1.203 49 G CA 1.896 46.944 45.100 -0.088 0.000 0.780 49 G HN 0.323 nan 8.290 nan 0.000 0.621 50 V N 0.593 120.439 119.914 -0.112 0.000 2.244 50 V HA -0.186 3.934 4.120 0.000 0.000 0.244 50 V C 2.369 178.394 176.094 -0.114 0.000 1.042 50 V CA 2.501 64.712 62.300 -0.148 0.000 1.006 50 V CB -0.941 30.816 31.823 -0.111 0.000 0.641 50 V HN 0.657 nan 8.190 nan 0.000 0.446 51 H N 0.621 119.532 119.070 -0.264 0.000 2.297 51 H HA -0.288 4.268 4.556 -0.000 0.000 0.289 51 H C 2.268 177.566 175.328 -0.050 0.000 1.105 51 H CA 2.724 58.628 56.048 -0.240 0.000 1.219 51 H CB -0.122 29.197 29.762 -0.738 0.000 1.351 51 H HN 0.525 nan 8.280 nan 0.000 0.481 52 E N -0.773 119.311 120.200 -0.194 0.000 2.158 52 E HA -0.112 4.238 4.350 0.000 0.000 0.191 52 E C 2.315 178.803 176.600 -0.186 0.000 0.982 52 E CA 0.681 56.962 56.400 -0.198 0.000 0.823 52 E CB -0.091 29.535 29.700 -0.123 0.000 0.766 52 E HN 0.591 nan 8.360 nan 0.000 0.468 53 M N 0.475 119.971 119.600 -0.173 0.000 2.358 53 M HA -0.150 4.330 4.480 0.000 0.000 0.264 53 M C 1.519 177.766 176.300 -0.088 0.000 1.064 53 M CA 1.345 56.537 55.300 -0.180 0.000 1.093 53 M CB 0.055 32.507 32.600 -0.247 0.000 1.401 53 M HN 0.109 nan 8.290 nan 0.000 0.440 54 I N -0.413 120.094 120.570 -0.106 0.000 2.400 54 I HA -0.222 3.948 4.170 0.000 0.000 0.248 54 I C 1.906 177.859 176.117 -0.273 0.000 1.109 54 I CA 0.598 61.832 61.300 -0.109 0.000 1.425 54 I CB -0.764 37.161 38.000 -0.126 0.000 1.094 54 I HN 0.216 nan 8.210 nan 0.000 0.425 55 D N 1.481 121.642 120.400 -0.398 0.000 2.160 55 D HA -0.191 4.449 4.640 0.000 0.000 0.189 55 D C -0.352 175.768 176.300 -0.299 0.000 1.003 55 D CA 2.001 55.736 54.000 -0.441 0.000 0.846 55 D CB -1.538 39.013 40.800 -0.415 0.000 0.949 55 D HN 0.207 nan 8.370 nan 0.000 0.446 56 P HA -0.153 nan 4.420 nan 0.000 0.215 56 P C 1.415 178.594 177.300 -0.201 0.000 1.157 56 P CA 1.794 64.792 63.100 -0.170 0.000 0.874 56 P CB -0.054 31.586 31.700 -0.100 0.000 0.790 57 Q N -0.298 119.370 119.800 -0.221 0.000 2.234 57 Q HA -0.126 4.214 4.340 0.000 0.000 0.206 57 Q C 1.749 177.532 176.000 -0.361 0.000 0.980 57 Q CA 1.553 57.136 55.803 -0.365 0.000 0.869 57 Q CB -1.113 27.092 28.738 -0.890 0.000 0.912 57 Q HN 0.034 nan 8.270 nan 0.000 0.436 58 V N 0.320 120.035 119.914 -0.331 0.000 2.273 58 V HA -0.141 3.979 4.120 0.000 0.000 0.242 58 V C 2.078 177.987 176.094 -0.308 0.000 1.035 58 V CA 1.814 63.935 62.300 -0.298 0.000 1.013 58 V CB -0.549 31.081 31.823 -0.322 0.000 0.652 58 V HN 0.343 nan 8.190 nan 0.000 0.452 59 E N -0.173 119.850 120.200 -0.294 0.000 2.396 59 E HA -0.210 4.140 4.350 0.000 0.000 0.200 59 E C 1.867 178.269 176.600 -0.329 0.000 1.023 59 E CA 0.967 57.199 56.400 -0.280 0.000 0.857 59 E CB -0.033 29.531 29.700 -0.226 0.000 0.775 59 E HN 0.383 nan 8.360 nan 0.000 0.525 60 L N -0.576 120.426 121.223 -0.367 0.000 2.200 60 L HA -0.031 4.309 4.340 0.000 0.000 0.200 60 L C 2.160 178.602 176.870 -0.714 0.000 1.072 60 L CA 0.906 55.435 54.840 -0.519 0.000 0.787 60 L CB -0.359 41.457 42.059 -0.405 0.000 0.957 60 L HN -0.164 nan 8.230 nan 0.000 0.459 61 V N 0.303 119.943 119.914 -0.457 0.000 2.358 61 V HA -0.224 3.896 4.120 0.000 0.000 0.246 61 V C 2.746 178.634 176.094 -0.343 0.000 1.047 61 V CA 1.900 63.989 62.300 -0.351 0.000 1.035 61 V CB -0.759 30.958 31.823 -0.176 0.000 0.658 61 V HN 0.469 nan 8.190 nan 0.000 0.452 62 R N 0.256 120.519 120.500 -0.395 0.000 2.152 62 R HA -0.123 4.217 4.340 0.000 0.000 0.232 62 R C 2.244 178.364 176.300 -0.300 0.000 1.117 62 R CA 1.389 57.231 56.100 -0.431 0.000 0.981 62 R CB -0.510 29.459 30.300 -0.552 0.000 0.870 62 R HN 0.568 nan 8.270 nan 0.000 0.451 63 G N -0.583 107.975 108.800 -0.403 0.000 2.422 63 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 63 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 63 G C 0.741 175.450 174.900 -0.319 0.000 1.140 63 G CA 0.337 45.201 45.100 -0.392 0.000 0.775 63 G HN 0.320 nan 8.290 nan 0.000 0.545 64 Y N 1.045 121.157 120.300 -0.314 0.000 2.561 64 Y HA 0.349 4.899 4.550 -0.000 0.000 0.291 64 Y C 2.754 178.673 175.900 0.033 0.000 1.141 64 Y CA -0.350 57.552 58.100 -0.329 0.000 1.303 64 Y CB -0.407 37.513 38.460 -0.900 0.000 1.015 64 Y HN 0.265 nan 8.280 nan 0.000 0.547 65 A N 0.239 123.148 122.820 0.149 0.000 1.832 65 A HA -0.195 4.125 4.320 0.000 0.000 0.214 65 A C 1.972 179.656 177.584 0.166 0.000 1.204 65 A CA 1.796 53.977 52.037 0.242 0.000 0.606 65 A CB -1.015 18.085 19.000 0.165 0.000 0.849 65 A HN 0.346 nan 8.150 nan 0.000 0.445 66 D N -0.608 119.838 120.400 0.076 0.000 2.149 66 D HA -0.213 4.427 4.640 0.000 0.000 0.194 66 D C 1.885 178.242 176.300 0.095 0.000 1.001 66 D CA 1.877 55.913 54.000 0.060 0.000 0.849 66 D CB -0.169 40.638 40.800 0.011 0.000 0.939 66 D HN 0.609 nan 8.370 nan 0.000 0.449 67 E N -0.786 119.488 120.200 0.123 0.000 2.038 67 E HA -0.174 4.176 4.350 0.000 0.000 0.195 67 E C 2.242 178.958 176.600 0.193 0.000 1.000 67 E CA 1.304 57.805 56.400 0.169 0.000 0.803 67 E CB 0.051 29.901 29.700 0.250 0.000 0.750 67 E HN 0.166 nan 8.360 nan 0.000 0.448 68 V N 1.068 121.136 119.914 0.257 0.000 2.237 68 V HA -0.285 3.835 4.120 0.000 0.000 0.245 68 V C 2.333 178.506 176.094 0.131 0.000 1.046 68 V CA 1.884 64.309 62.300 0.209 0.000 1.007 68 V CB -0.878 31.099 31.823 0.258 0.000 0.638 68 V HN 0.379 nan 8.190 nan 0.000 0.445 69 A N -0.210 122.686 122.820 0.128 0.000 1.859 69 A HA -0.295 4.025 4.320 0.000 0.000 0.217 69 A C 2.127 179.758 177.584 0.078 0.000 1.198 69 A CA 2.126 54.216 52.037 0.089 0.000 0.629 69 A CB -0.735 18.317 19.000 0.086 0.000 0.830 69 A HN 0.625 nan 8.150 nan 0.000 0.446 70 E N -1.180 119.068 120.200 0.081 0.000 2.273 70 E HA -0.257 4.093 4.350 0.000 0.000 0.198 70 E C 2.141 178.786 176.600 0.074 0.000 1.002 70 E CA 1.276 57.719 56.400 0.071 0.000 0.828 70 E CB -0.112 29.625 29.700 0.063 0.000 0.747 70 E HN 0.518 nan 8.360 nan 0.000 0.491 71 R N 1.107 121.654 120.500 0.079 0.000 2.080 71 R HA -0.014 4.326 4.340 0.000 0.000 0.222 71 R C 1.970 178.309 176.300 0.064 0.000 1.107 71 R CA 0.902 57.045 56.100 0.071 0.000 0.980 71 R CB -0.327 30.015 30.300 0.071 0.000 0.879 71 R HN 0.100 nan 8.270 nan 0.000 0.439 72 I N 0.704 121.307 120.570 0.056 0.000 2.127 72 I HA -0.268 3.902 4.170 0.000 0.000 0.241 72 I C 2.330 178.477 176.117 0.049 0.000 1.075 72 I CA 1.533 62.857 61.300 0.039 0.000 1.334 72 I CB -0.593 37.424 38.000 0.028 0.000 1.040 72 I HN 0.313 nan 8.210 nan 0.000 0.405 73 A N 0.546 123.404 122.820 0.064 0.000 1.917 73 A HA -0.255 4.065 4.320 0.000 0.000 0.219 73 A C 2.359 180.039 177.584 0.159 0.000 1.182 73 A CA 2.683 54.774 52.037 0.090 0.000 0.633 73 A CB -1.261 17.794 19.000 0.093 0.000 0.819 73 A HN 0.457 nan 8.150 nan 0.000 0.448 74 T N 0.441 115.082 114.554 0.145 0.000 2.759 74 T HA -0.121 4.229 4.350 0.000 0.000 0.269 74 T C 1.743 176.589 174.700 0.243 0.000 1.042 74 T CA 1.470 63.681 62.100 0.184 0.000 1.140 74 T CB -0.373 68.560 68.868 0.108 0.000 0.864 74 T HN 0.393 nan 8.240 nan 0.000 0.455 75 L N -0.156 121.147 121.223 0.133 0.000 2.141 75 L HA 0.074 4.414 4.340 0.000 0.000 0.209 75 L C 2.373 179.245 176.870 0.005 0.000 1.094 75 L CA 1.314 56.203 54.840 0.082 0.000 0.763 75 L CB -0.389 41.687 42.059 0.029 0.000 0.908 75 L HN 0.610 nan 8.230 nan 0.000 0.437 76 G N -1.869 106.882 108.800 -0.082 0.000 2.905 76 G HA2 -0.197 3.763 3.960 0.000 0.000 0.196 76 G HA3 -0.197 3.763 3.960 0.000 0.000 0.196 76 G C 0.497 175.240 174.900 -0.261 0.000 1.044 76 G CA 0.001 44.858 45.100 -0.404 0.000 0.778 76 G HN 0.336 nan 8.290 nan 0.000 0.474 77 K N 0.569 120.891 120.400 -0.131 0.000 2.136 77 K HA 0.794 5.114 4.320 0.000 0.000 0.237 77 K C 0.508 177.076 176.600 -0.053 0.000 1.048 77 K CA 0.658 56.892 56.287 -0.089 0.000 0.880 77 K CB 0.420 32.885 32.500 -0.059 0.000 1.105 77 K HN 1.313 nan 8.250 nan 0.000 0.507 78 S N 1.467 117.146 115.700 -0.036 0.000 2.566 78 S HA 0.542 5.012 4.470 0.000 0.000 0.324 78 S C -2.570 172.029 174.600 -0.001 0.000 1.081 78 S CA -1.591 56.602 58.200 -0.012 0.000 1.105 78 S CB 0.587 63.780 63.200 -0.012 0.000 0.981 78 S HN 0.530 nan 8.310 nan 0.000 0.464 79 P HA 0.181 nan 4.420 nan 0.000 0.266 79 P C -0.972 176.339 177.300 0.017 0.000 1.193 79 P CA -0.017 63.094 63.100 0.019 0.000 0.770 79 P CB 0.345 32.066 31.700 0.035 0.000 0.836 80 K N 1.271 121.681 120.400 0.015 0.000 2.502 80 K HA 0.548 4.868 4.320 0.000 0.000 0.254 80 K C -0.038 176.577 176.600 0.025 0.000 0.947 80 K CA -0.449 55.847 56.287 0.014 0.000 0.834 80 K CB 1.443 33.944 32.500 0.002 0.000 1.112 80 K HN 0.634 nan 8.250 nan 0.000 0.427 81 G N 2.181 111.002 108.800 0.035 0.000 4.683 81 G HA2 0.055 4.015 3.960 0.000 0.000 0.273 81 G HA3 0.055 4.015 3.960 0.000 0.000 0.273 81 G C -0.001 174.929 174.900 0.049 0.000 1.065 81 G CA -0.292 44.838 45.100 0.050 0.000 0.837 81 G HN 0.546 nan 8.290 nan 0.000 0.526 82 T N -2.186 112.389 114.554 0.036 0.000 2.918 82 T HA 0.468 4.818 4.350 0.000 0.000 0.283 82 T C -1.499 173.221 174.700 0.032 0.000 1.001 82 T CA -1.644 60.477 62.100 0.034 0.000 1.041 82 T CB 2.428 71.311 68.868 0.025 0.000 1.028 82 T HN -0.170 nan 8.240 nan 0.000 0.511 83 P HA -0.073 nan 4.420 nan 0.000 0.217 83 P C 1.673 178.987 177.300 0.023 0.000 1.148 83 P CA 1.310 64.429 63.100 0.032 0.000 0.834 83 P CB -0.323 31.397 31.700 0.034 0.000 0.783 84 G N 0.315 109.125 108.800 0.018 0.000 2.556 84 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 84 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 84 G C 1.699 176.600 174.900 0.002 0.000 1.258 84 G CA 1.110 46.216 45.100 0.009 0.000 0.811 84 G HN 0.286 nan 8.290 nan 0.000 0.557 85 A N 0.700 123.521 122.820 0.002 0.000 1.954 85 A HA -0.235 4.085 4.320 0.000 0.000 0.222 85 A C 2.399 179.975 177.584 -0.014 0.000 1.199 85 A CA 2.084 54.117 52.037 -0.007 0.000 0.657 85 A CB -0.588 18.412 19.000 -0.001 0.000 0.823 85 A HN 0.636 nan 8.150 nan 0.000 0.463 86 I N -1.215 119.356 120.570 0.001 0.000 2.113 86 I HA -0.215 3.955 4.170 0.000 0.000 0.238 86 I C 2.190 178.299 176.117 -0.013 0.000 1.070 86 I CA 2.205 63.507 61.300 0.003 0.000 1.332 86 I CB -0.187 37.831 38.000 0.030 0.000 1.044 86 I HN 0.329 nan 8.210 nan 0.000 0.402 87 I N 1.399 121.970 120.570 0.001 0.000 2.623 87 I HA -0.313 3.857 4.170 0.000 0.000 0.261 87 I C 2.247 178.338 176.117 -0.043 0.000 1.204 87 I CA 1.711 63.009 61.300 -0.004 0.000 1.444 87 I CB -0.726 37.281 38.000 0.011 0.000 1.094 87 I HN 0.314 nan 8.210 nan 0.000 0.451 88 K N -0.154 120.215 120.400 -0.052 0.000 2.078 88 K HA -0.089 4.231 4.320 0.000 0.000 0.203 88 K C 1.728 178.262 176.600 -0.111 0.000 1.043 88 K CA 1.096 57.342 56.287 -0.068 0.000 0.960 88 K CB -0.169 32.303 32.500 -0.048 0.000 0.761 88 K HN 0.203 nan 8.250 nan 0.000 0.448 89 D N 1.530 121.860 120.400 -0.116 0.000 2.263 89 D HA -0.125 4.515 4.640 0.000 0.000 0.208 89 D C 0.591 176.729 176.300 -0.269 0.000 0.971 89 D CA 0.764 54.671 54.000 -0.155 0.000 0.867 89 D CB -0.060 40.666 40.800 -0.123 0.000 0.929 89 D HN 0.375 nan 8.370 nan 0.000 0.492 90 R N 0.801 121.100 120.500 -0.335 0.000 2.582 90 R HA 0.240 4.580 4.340 0.000 0.000 0.271 90 R C 0.161 176.049 176.300 -0.687 0.000 1.078 90 R CA 0.069 55.751 56.100 -0.696 0.000 1.127 90 R CB 0.157 30.050 30.300 -0.677 0.000 1.038 90 R HN -0.145 nan 8.270 nan 0.000 0.500 91 T N -0.565 113.383 114.554 -1.010 0.000 3.393 91 T HA 0.359 4.709 4.350 0.000 0.000 0.255 91 T C -0.910 173.615 174.700 -0.292 0.000 1.008 91 T CA -0.804 60.988 62.100 -0.514 0.000 1.053 91 T CB -0.656 68.008 68.868 -0.340 0.000 1.120 91 T HN 0.747 nan 8.240 nan 0.000 0.538 92 W N -0.725 120.580 121.300 0.007 0.000 2.874 92 W HA 0.743 5.403 4.660 -0.000 0.000 0.403 92 W C -1.911 174.619 176.519 0.019 0.000 1.144 92 W CA -1.111 56.245 57.345 0.018 0.000 1.175 92 W CB 0.105 29.581 29.460 0.028 0.000 1.483 92 W HN -0.152 nan 8.180 nan 0.000 0.591 93 D N 1.601 122.236 120.400 0.391 0.000 2.344 93 D HA 0.183 4.823 4.640 0.000 0.000 0.239 93 D C -0.635 175.797 176.300 0.219 0.000 1.064 93 D CA -0.258 53.885 54.000 0.237 0.000 0.829 93 D CB 1.526 42.408 40.800 0.136 0.000 1.129 93 D HN 0.430 nan 8.370 nan 0.000 0.506 94 D N 0.586 121.107 120.400 0.202 0.000 2.548 94 D HA -0.168 4.472 4.640 0.000 0.000 0.231 94 D C 0.121 176.497 176.300 0.126 0.000 1.142 94 D CA -0.005 54.081 54.000 0.143 0.000 0.866 94 D CB 0.207 41.068 40.800 0.102 0.000 1.190 94 D HN 0.234 nan 8.370 nan 0.000 0.469 95 Y N 2.091 122.369 120.300 -0.036 0.000 3.001 95 Y HA -0.215 4.335 4.550 0.000 0.000 0.374 95 Y C 1.168 177.090 175.900 0.037 0.000 1.222 95 Y CA 0.624 58.727 58.100 0.005 0.000 1.605 95 Y CB 0.094 38.570 38.460 0.028 0.000 1.091 95 Y HN 0.491 nan 8.280 nan 0.000 0.570 96 S N 2.690 118.272 115.700 -0.197 0.000 2.558 96 S HA 0.084 4.554 4.470 0.000 0.000 0.217 96 S C 0.209 174.715 174.600 -0.157 0.000 0.975 96 S CA 0.096 58.217 58.200 -0.131 0.000 0.912 96 S CB 0.051 63.187 63.200 -0.107 0.000 0.776 96 S HN 0.351 nan 8.310 nan 0.000 0.526 97 V N 3.523 123.219 119.914 -0.364 0.000 2.498 97 V HA 0.259 4.379 4.120 0.000 0.000 0.279 97 V C 0.490 176.733 176.094 0.248 0.000 1.048 97 V CA -0.404 61.795 62.300 -0.168 0.000 0.967 97 V CB 0.902 32.487 31.823 -0.397 0.000 0.988 97 V HN 0.237 nan 8.190 nan 0.000 0.473 98 E N 3.536 123.846 120.200 0.184 0.000 3.362 98 E HA 0.310 4.660 4.350 0.000 0.000 0.253 98 E C 0.291 177.029 176.600 0.231 0.000 0.962 98 E CA -1.041 55.500 56.400 0.235 0.000 1.399 98 E CB 0.443 30.221 29.700 0.131 0.000 1.668 98 E HN 0.564 nan 8.360 nan 0.000 0.563 99 R N 1.469 122.060 120.500 0.151 0.000 2.446 99 R HA 0.020 4.360 4.340 0.000 0.000 0.314 99 R C -0.550 175.815 176.300 0.109 0.000 1.003 99 R CA 0.673 56.861 56.100 0.147 0.000 1.018 99 R CB 0.186 30.523 30.300 0.061 0.000 0.945 99 R HN 0.360 nan 8.270 nan 0.000 0.419 100 D N 1.569 122.063 120.400 0.158 0.000 2.759 100 D HA 0.142 4.782 4.640 0.000 0.000 0.321 100 D C -0.603 175.728 176.300 0.053 0.000 1.267 100 D CA -0.219 53.777 54.000 -0.006 0.000 0.933 100 D CB 1.948 42.618 40.800 -0.215 0.000 1.431 100 D HN 0.646 nan 8.370 nan 0.000 0.504 101 T N -1.576 112.979 114.554 0.002 0.000 2.748 101 T HA 0.177 4.527 4.350 0.000 0.000 0.304 101 T C 1.749 176.525 174.700 0.128 0.000 1.041 101 T CA -0.304 61.828 62.100 0.054 0.000 1.033 101 T CB 0.429 69.311 68.868 0.022 0.000 0.995 101 T HN 0.103 nan 8.240 nan 0.000 0.536 102 V N 1.581 121.580 119.914 0.141 0.000 2.261 102 V HA -0.173 3.947 4.120 0.000 0.000 0.246 102 V C 3.091 179.259 176.094 0.124 0.000 1.047 102 V CA 1.683 64.082 62.300 0.164 0.000 1.015 102 V CB -1.096 30.806 31.823 0.132 0.000 0.642 102 V HN 0.792 nan 8.190 nan 0.000 0.446 103 Q N 0.440 120.287 119.800 0.080 0.000 2.047 103 Q HA -0.305 4.035 4.340 0.000 0.000 0.211 103 Q C 2.443 178.468 176.000 0.042 0.000 1.005 103 Q CA 2.476 58.312 55.803 0.055 0.000 0.866 103 Q CB -1.256 27.503 28.738 0.034 0.000 0.938 103 Q HN 0.646 nan 8.270 nan 0.000 0.414 104 A N 1.833 124.652 122.820 -0.001 0.000 1.852 104 A HA -0.287 4.033 4.320 0.000 0.000 0.217 104 A C 1.981 179.547 177.584 -0.031 0.000 1.215 104 A CA 2.078 54.070 52.037 -0.075 0.000 0.641 104 A CB -1.196 17.683 19.000 -0.202 0.000 0.838 104 A HN 0.472 nan 8.150 nan 0.000 0.450 105 H N -0.332 118.816 119.070 0.129 0.000 2.265 105 H HA -0.123 4.433 4.556 0.000 0.000 0.295 105 H C 2.241 177.682 175.328 0.188 0.000 1.084 105 H CA 1.840 58.035 56.048 0.244 0.000 1.261 105 H CB -0.792 29.117 29.762 0.246 0.000 1.360 105 H HN 0.424 nan 8.280 nan 0.000 0.487 106 L N 0.227 121.580 121.223 0.217 0.000 2.021 106 L HA -0.270 4.070 4.340 0.000 0.000 0.215 106 L C 2.949 179.873 176.870 0.089 0.000 1.074 106 L CA 1.259 56.151 54.840 0.087 0.000 0.760 106 L CB -0.630 41.427 42.059 -0.004 0.000 0.889 106 L HN 0.260 nan 8.230 nan 0.000 0.433 107 A N -0.156 122.716 122.820 0.086 0.000 1.865 107 A HA -0.212 4.108 4.320 0.000 0.000 0.217 107 A C 2.539 180.186 177.584 0.104 0.000 1.191 107 A CA 1.976 54.055 52.037 0.071 0.000 0.623 107 A CB -0.896 18.131 19.000 0.044 0.000 0.826 107 A HN 0.430 nan 8.150 nan 0.000 0.444 108 A N -0.902 121.999 122.820 0.135 0.000 1.908 108 A HA -0.095 4.225 4.320 0.000 0.000 0.218 108 A C 2.132 179.889 177.584 0.289 0.000 1.181 108 A CA 1.854 53.999 52.037 0.181 0.000 0.627 108 A CB -0.624 18.466 19.000 0.149 0.000 0.818 108 A HN 0.540 nan 8.150 nan 0.000 0.445 109 L N 0.163 121.581 121.223 0.324 0.000 2.093 109 L HA -0.148 4.192 4.340 0.000 0.000 0.208 109 L C 2.049 179.062 176.870 0.240 0.000 1.085 109 L CA 2.347 57.356 54.840 0.282 0.000 0.755 109 L CB -0.604 41.577 42.059 0.203 0.000 0.904 109 L HN 0.521 nan 8.230 nan 0.000 0.435 110 D N -0.613 119.877 120.400 0.150 0.000 2.127 110 D HA -0.246 4.394 4.640 0.000 0.000 0.190 110 D C 2.068 178.470 176.300 0.169 0.000 1.000 110 D CA 1.810 55.882 54.000 0.119 0.000 0.839 110 D CB -0.092 40.755 40.800 0.078 0.000 0.955 110 D HN 0.199 nan 8.370 nan 0.000 0.446 111 L N 0.119 121.427 121.223 0.143 0.000 2.046 111 L HA -0.132 4.208 4.340 0.000 0.000 0.208 111 L C 2.749 179.685 176.870 0.110 0.000 1.077 111 L CA 0.900 55.811 54.840 0.118 0.000 0.747 111 L CB -1.021 41.093 42.059 0.092 0.000 0.896 111 L HN 0.045 nan 8.230 nan 0.000 0.432 112 V N -1.843 118.145 119.914 0.123 0.000 2.332 112 V HA -0.334 3.786 4.120 0.000 0.000 0.248 112 V C 2.284 178.376 176.094 -0.002 0.000 1.055 112 V CA 1.694 63.993 62.300 -0.002 0.000 1.038 112 V CB -0.963 30.870 31.823 0.016 0.000 0.651 112 V HN 0.311 nan 8.190 nan 0.000 0.450 113 Y N 0.959 121.273 120.300 0.024 0.000 2.293 113 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 113 Y C 2.462 178.404 175.900 0.069 0.000 1.137 113 Y CA 1.372 59.513 58.100 0.068 0.000 1.202 113 Y CB -0.676 37.868 38.460 0.140 0.000 0.990 113 Y HN 0.301 nan 8.280 nan 0.000 0.537 114 N N -0.372 118.441 118.700 0.190 0.000 2.043 114 N HA -0.161 4.579 4.740 0.000 0.000 0.193 114 N C 2.182 177.753 175.510 0.102 0.000 1.037 114 N CA 1.718 54.849 53.050 0.134 0.000 0.851 114 N CB -1.016 37.538 38.487 0.112 0.000 1.027 114 N HN 0.369 nan 8.380 nan 0.000 0.422 115 G N -0.409 108.438 108.800 0.078 0.000 2.498 115 G HA2 -0.114 3.846 3.960 0.000 0.000 0.219 115 G HA3 -0.114 3.846 3.960 0.000 0.000 0.219 115 G C 1.402 176.374 174.900 0.120 0.000 1.119 115 G CA 0.669 45.835 45.100 0.110 0.000 0.766 115 G HN 0.203 nan 8.290 nan 0.000 0.552 116 V N 0.598 120.527 119.914 0.026 0.000 2.685 116 V HA 0.078 4.198 4.120 0.000 0.000 0.244 116 V C 2.635 178.767 176.094 0.064 0.000 1.054 116 V CA 0.693 63.007 62.300 0.023 0.000 1.076 116 V CB -0.113 31.620 31.823 -0.149 0.000 0.725 116 V HN 0.351 nan 8.190 nan 0.000 0.467 117 I N 0.027 120.644 120.570 0.079 0.000 2.353 117 I HA -0.188 3.982 4.170 0.000 0.000 0.248 117 I C 2.515 178.679 176.117 0.079 0.000 1.119 117 I CA 1.514 62.873 61.300 0.098 0.000 1.417 117 I CB -0.260 37.818 38.000 0.130 0.000 1.078 117 I HN 0.372 nan 8.210 nan 0.000 0.421 118 E N 1.318 121.567 120.200 0.082 0.000 2.017 118 E HA -0.268 4.082 4.350 0.000 0.000 0.193 118 E C 1.684 178.319 176.600 0.059 0.000 0.997 118 E CA 1.863 58.304 56.400 0.069 0.000 0.804 118 E CB 0.036 29.782 29.700 0.077 0.000 0.757 118 E HN 0.355 nan 8.360 nan 0.000 0.448 119 D N -0.617 119.828 120.400 0.075 0.000 2.158 119 D HA -0.156 4.484 4.640 0.000 0.000 0.197 119 D C 1.810 178.123 176.300 0.023 0.000 0.995 119 D CA 1.600 55.632 54.000 0.054 0.000 0.846 119 D CB -0.164 40.687 40.800 0.086 0.000 0.941 119 D HN 0.147 nan 8.370 nan 0.000 0.456 120 T N 0.082 114.655 114.554 0.031 0.000 2.668 120 T HA -0.088 4.262 4.350 0.000 0.000 0.262 120 T C 1.905 176.607 174.700 0.004 0.000 1.045 120 T CA 0.639 62.747 62.100 0.012 0.000 1.152 120 T CB -0.014 68.880 68.868 0.042 0.000 0.864 120 T HN 0.053 nan 8.240 nan 0.000 0.419 121 R N 1.331 121.843 120.500 0.019 0.000 2.133 121 R HA -0.172 4.168 4.340 0.000 0.000 0.245 121 R C 2.906 179.207 176.300 0.002 0.000 1.137 121 R CA 2.322 58.429 56.100 0.012 0.000 0.947 121 R CB -1.021 29.293 30.300 0.023 0.000 0.865 121 R HN 0.518 nan 8.270 nan 0.000 0.437 122 K N 0.667 121.071 120.400 0.006 0.000 2.032 122 K HA -0.102 4.218 4.320 0.000 0.000 0.209 122 K C 2.252 178.845 176.600 -0.013 0.000 1.048 122 K CA 2.022 58.309 56.287 -0.001 0.000 0.927 122 K CB -1.043 31.458 32.500 0.002 0.000 0.712 122 K HN 0.244 nan 8.250 nan 0.000 0.441 123 S N 0.343 116.031 115.700 -0.019 0.000 2.442 123 S HA -0.003 4.467 4.470 0.000 0.000 0.236 123 S C 1.942 176.521 174.600 -0.035 0.000 1.007 123 S CA 1.206 59.386 58.200 -0.033 0.000 0.965 123 S CB -0.437 62.734 63.200 -0.048 0.000 0.773 123 S HN 0.504 nan 8.310 nan 0.000 0.504 124 I N 0.795 121.346 120.570 -0.030 0.000 2.188 124 I HA -0.117 4.053 4.170 0.000 0.000 0.237 124 I C 2.617 178.720 176.117 -0.023 0.000 1.073 124 I CA 1.165 62.446 61.300 -0.032 0.000 1.359 124 I CB -0.454 37.529 38.000 -0.028 0.000 1.083 124 I HN 0.211 nan 8.210 nan 0.000 0.412 125 E N 1.568 121.758 120.200 -0.016 0.000 2.114 125 E HA -0.301 4.049 4.350 0.000 0.000 0.199 125 E C 2.089 178.680 176.600 -0.014 0.000 1.008 125 E CA 1.713 58.106 56.400 -0.012 0.000 0.810 125 E CB -0.103 29.593 29.700 -0.008 0.000 0.739 125 E HN 0.186 nan 8.360 nan 0.000 0.456 126 K N -0.525 119.865 120.400 -0.016 0.000 2.283 126 K HA -0.046 4.274 4.320 0.000 0.000 0.202 126 K C 1.826 178.415 176.600 -0.019 0.000 1.048 126 K CA 0.785 57.062 56.287 -0.018 0.000 0.948 126 K CB 0.017 32.505 32.500 -0.020 0.000 0.742 126 K HN 0.212 nan 8.250 nan 0.000 0.458 127 L N 0.035 121.244 121.223 -0.022 0.000 2.341 127 L HA -0.039 4.301 4.340 0.000 0.000 0.214 127 L C 2.084 178.943 176.870 -0.018 0.000 1.115 127 L CA 0.537 55.364 54.840 -0.023 0.000 0.820 127 L CB -0.122 41.919 42.059 -0.030 0.000 0.944 127 L HN 0.234 nan 8.230 nan 0.000 0.452 128 E N 0.379 120.569 120.200 -0.016 0.000 2.333 128 E HA -0.252 4.098 4.350 0.000 0.000 0.200 128 E C 1.168 177.762 176.600 -0.010 0.000 1.010 128 E CA 1.317 57.710 56.400 -0.012 0.000 0.841 128 E CB 0.195 29.889 29.700 -0.011 0.000 0.757 128 E HN 0.456 nan 8.360 nan 0.000 0.508 129 D N -0.807 119.586 120.400 -0.010 0.000 2.355 129 D HA 0.030 4.670 4.640 0.000 0.000 0.206 129 D C 1.711 178.006 176.300 -0.009 0.000 1.010 129 D CA 0.220 54.215 54.000 -0.009 0.000 0.875 129 D CB 0.337 41.132 40.800 -0.009 0.000 0.966 129 D HN 0.266 nan 8.370 nan 0.000 0.512 130 L N 0.101 121.318 121.223 -0.011 0.000 2.129 130 L HA 0.098 4.438 4.340 0.000 0.000 0.200 130 L C 0.589 177.455 176.870 -0.007 0.000 1.159 130 L CA 0.611 55.445 54.840 -0.010 0.000 0.795 130 L CB -0.030 42.021 42.059 -0.014 0.000 0.951 130 L HN -0.152 nan 8.230 nan 0.000 0.463 131 D N -1.076 119.318 120.400 -0.009 0.000 2.620 131 D HA 0.271 4.911 4.640 0.000 0.000 0.252 131 D C 0.482 176.777 176.300 -0.009 0.000 1.207 131 D CA -0.291 53.705 54.000 -0.006 0.000 0.884 131 D CB 1.533 42.331 40.800 -0.003 0.000 1.262 131 D HN 0.048 nan 8.370 nan 0.000 0.552 132 L N 2.872 124.092 121.223 -0.006 0.000 2.131 132 L HA -0.101 4.239 4.340 0.000 0.000 0.210 132 L C 2.115 178.980 176.870 -0.007 0.000 1.092 132 L CA 0.675 55.511 54.840 -0.007 0.000 0.759 132 L CB -0.135 41.922 42.059 -0.004 0.000 0.903 132 L HN 0.412 nan 8.230 nan 0.000 0.435 133 V N -1.216 118.696 119.914 -0.002 0.000 2.237 133 V HA -0.269 3.851 4.120 0.000 0.000 0.245 133 V C 2.299 178.389 176.094 -0.007 0.000 1.046 133 V CA 2.040 64.341 62.300 0.001 0.000 1.007 133 V CB -0.539 31.289 31.823 0.009 0.000 0.638 133 V HN 0.363 nan 8.190 nan 0.000 0.445 134 S N -0.931 114.763 115.700 -0.009 0.000 2.571 134 S HA -0.202 4.268 4.470 0.000 0.000 0.245 134 S C 1.686 176.258 174.600 -0.046 0.000 0.976 134 S CA 1.165 59.352 58.200 -0.022 0.000 0.954 134 S CB -0.264 62.926 63.200 -0.017 0.000 0.756 134 S HN 0.658 nan 8.310 nan 0.000 0.535 135 Q N 0.868 120.645 119.800 -0.038 0.000 2.263 135 Q HA -0.032 4.308 4.340 0.000 0.000 0.196 135 Q C 1.628 177.596 176.000 -0.054 0.000 0.965 135 Q CA 0.695 56.469 55.803 -0.048 0.000 0.851 135 Q CB -0.207 28.513 28.738 -0.031 0.000 0.948 135 Q HN 0.367 nan 8.270 nan 0.000 0.516 136 D N 0.631 121.012 120.400 -0.031 0.000 2.203 136 D HA -0.220 4.420 4.640 0.000 0.000 0.199 136 D C 1.968 178.248 176.300 -0.034 0.000 0.997 136 D CA 1.080 55.068 54.000 -0.021 0.000 0.863 136 D CB -0.118 40.681 40.800 -0.001 0.000 0.928 136 D HN 0.280 nan 8.370 nan 0.000 0.458 137 L N -0.403 120.788 121.223 -0.054 0.000 1.961 137 L HA -0.153 4.187 4.340 0.000 0.000 0.210 137 L C 2.242 178.919 176.870 -0.322 0.000 1.072 137 L CA 1.000 55.783 54.840 -0.094 0.000 0.749 137 L CB -0.324 41.696 42.059 -0.065 0.000 0.889 137 L HN 0.151 nan 8.230 nan 0.000 0.432 138 L N -0.033 120.990 121.223 -0.333 0.000 2.079 138 L HA -0.272 4.068 4.340 0.000 0.000 0.210 138 L C 2.528 179.245 176.870 -0.255 0.000 1.081 138 L CA 1.859 56.451 54.840 -0.413 0.000 0.752 138 L CB -0.881 41.051 42.059 -0.212 0.000 0.896 138 L HN 0.414 nan 8.230 nan 0.000 0.433 139 I N -0.343 120.148 120.570 -0.132 0.000 2.076 139 I HA -0.349 3.821 4.170 0.000 0.000 0.237 139 I C 2.755 178.857 176.117 -0.024 0.000 1.059 139 I CA 1.359 62.625 61.300 -0.056 0.000 1.317 139 I CB -0.545 37.438 38.000 -0.029 0.000 1.037 139 I HN 0.224 nan 8.210 nan 0.000 0.398 140 A N 0.472 123.295 122.820 0.004 0.000 1.923 140 A HA -0.349 3.971 4.320 0.000 0.000 0.222 140 A C 2.102 179.745 177.584 0.099 0.000 1.258 140 A CA 2.523 54.609 52.037 0.081 0.000 0.670 140 A CB -1.745 17.345 19.000 0.150 0.000 0.834 140 A HN 0.591 nan 8.150 nan 0.000 0.470 141 H N -0.949 117.980 119.070 -0.235 0.000 2.289 141 H HA -0.118 4.438 4.556 -0.000 0.000 0.296 141 H C 2.618 177.823 175.328 -0.205 0.000 1.091 141 H CA 0.861 56.591 56.048 -0.529 0.000 1.274 141 H CB -0.229 29.086 29.762 -0.745 0.000 1.364 141 H HN 0.612 nan 8.280 nan 0.000 0.490 142 A N 1.298 124.142 122.820 0.039 0.000 1.903 142 A HA -0.247 4.073 4.320 0.000 0.000 0.219 142 A C 2.762 180.391 177.584 0.075 0.000 1.191 142 A CA 1.943 54.015 52.037 0.058 0.000 0.638 142 A CB -1.554 17.467 19.000 0.034 0.000 0.823 142 A HN 0.550 nan 8.150 nan 0.000 0.451 143 G N -0.996 107.840 108.800 0.060 0.000 2.513 143 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 143 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 143 G C 1.513 176.470 174.900 0.094 0.000 1.160 143 G CA 1.603 46.739 45.100 0.061 0.000 0.767 143 G HN 0.577 nan 8.290 nan 0.000 0.571 144 E N -0.656 119.624 120.200 0.134 0.000 2.122 144 E HA 0.085 4.435 4.350 0.000 0.000 0.190 144 E C 2.573 179.327 176.600 0.256 0.000 0.977 144 E CA -0.068 56.447 56.400 0.193 0.000 0.820 144 E CB -0.168 29.677 29.700 0.242 0.000 0.770 144 E HN 0.187 nan 8.360 nan 0.000 0.462 145 L N 1.179 122.545 121.223 0.238 0.000 1.970 145 L HA -0.195 4.145 4.340 0.000 0.000 0.212 145 L C 2.076 179.183 176.870 0.395 0.000 1.071 145 L CA 1.943 56.993 54.840 0.350 0.000 0.751 145 L CB -1.283 40.916 42.059 0.233 0.000 0.889 145 L HN 0.268 nan 8.230 nan 0.000 0.432 146 E N -0.593 119.758 120.200 0.251 0.000 2.097 146 E HA -0.274 4.076 4.350 0.000 0.000 0.196 146 E C 2.220 178.921 176.600 0.168 0.000 1.000 146 E CA 1.430 57.949 56.400 0.198 0.000 0.804 146 E CB -0.079 29.686 29.700 0.110 0.000 0.740 146 E HN 0.328 nan 8.360 nan 0.000 0.454 147 K N 0.534 121.015 120.400 0.134 0.000 1.991 147 K HA -0.206 4.114 4.320 0.000 0.000 0.212 147 K C 2.118 178.767 176.600 0.082 0.000 1.049 147 K CA 1.468 57.792 56.287 0.062 0.000 0.932 147 K CB -0.354 32.166 32.500 0.033 0.000 0.717 147 K HN 0.092 nan 8.250 nan 0.000 0.441 148 F N 2.289 122.283 119.950 0.074 0.000 2.120 148 F HA -0.298 4.229 4.527 -0.000 0.000 0.300 148 F C 2.652 178.447 175.800 -0.008 0.000 1.095 148 F CA 2.178 60.260 58.000 0.135 0.000 1.249 148 F CB -0.377 38.701 39.000 0.130 0.000 0.995 148 F HN 0.268 nan 8.300 nan 0.000 0.480 149 Q N -0.454 119.354 119.800 0.012 0.000 2.077 149 Q HA -0.320 4.020 4.340 0.000 0.000 0.206 149 Q C 2.190 178.120 176.000 -0.116 0.000 0.989 149 Q CA 2.389 58.105 55.803 -0.145 0.000 0.853 149 Q CB -0.866 27.934 28.738 0.104 0.000 0.907 149 Q HN 0.671 nan 8.270 nan 0.000 0.418 150 W N 0.627 121.805 121.300 -0.204 0.000 2.302 150 W HA -0.291 4.369 4.660 -0.000 0.000 0.320 150 W C 1.554 177.966 176.519 -0.179 0.000 1.241 150 W CA 1.962 59.186 57.345 -0.202 0.000 1.264 150 W CB -0.864 28.433 29.460 -0.271 0.000 1.154 150 W HN 0.233 nan 8.180 nan 0.000 0.483 151 F N 0.383 120.078 119.950 -0.425 0.000 2.065 151 F HA -0.299 4.228 4.527 -0.000 0.000 0.298 151 F C 2.491 177.983 175.800 -0.513 0.000 1.112 151 F CA 2.212 59.834 58.000 -0.630 0.000 1.212 151 F CB -1.567 37.072 39.000 -0.602 0.000 0.975 151 F HN -0.249 nan 8.300 nan 0.000 0.476 152 V N 0.186 119.836 119.914 -0.439 0.000 2.231 152 V HA -0.348 3.772 4.120 0.000 0.000 0.248 152 V C 2.462 178.457 176.094 -0.165 0.000 1.054 152 V CA 2.265 64.332 62.300 -0.388 0.000 1.015 152 V CB -0.808 30.773 31.823 -0.405 0.000 0.638 152 V HN 0.248 nan 8.190 nan 0.000 0.444 153 R N 0.251 120.664 120.500 -0.145 0.000 2.083 153 R HA -0.162 4.178 4.340 0.000 0.000 0.237 153 R C 2.411 178.659 176.300 -0.087 0.000 1.137 153 R CA 1.559 57.618 56.100 -0.069 0.000 0.951 153 R CB -0.792 29.504 30.300 -0.007 0.000 0.851 153 R HN 0.545 nan 8.270 nan 0.000 0.434 154 A N 0.509 123.185 122.820 -0.240 0.000 2.139 154 A HA -0.202 4.118 4.320 0.000 0.000 0.221 154 A C 1.283 178.756 177.584 -0.185 0.000 1.159 154 A CA 1.565 53.434 52.037 -0.281 0.000 0.662 154 A CB -0.610 18.020 19.000 -0.618 0.000 0.796 154 A HN 0.373 nan 8.150 nan 0.000 0.463 155 H N -1.256 117.703 119.070 -0.186 0.000 2.551 155 H HA 0.282 4.838 4.556 -0.000 0.000 0.266 155 H C 1.247 176.529 175.328 -0.075 0.000 0.977 155 H CA 0.937 56.911 56.048 -0.124 0.000 1.163 155 H CB 0.111 29.800 29.762 -0.122 0.000 1.381 155 H HN 0.453 nan 8.280 nan 0.000 0.581 156 L N -0.710 120.531 121.223 0.031 0.000 2.858 156 L HA 0.212 4.552 4.340 0.000 0.000 0.251 156 L C 0.516 177.389 176.870 0.005 0.000 1.149 156 L CA -0.026 54.827 54.840 0.022 0.000 0.955 156 L CB 0.507 42.582 42.059 0.026 0.000 1.289 156 L HN 0.118 nan 8.230 nan 0.000 0.542 157 E N 0.201 120.395 120.200 -0.010 0.000 2.391 157 E HA 0.175 4.525 4.350 0.000 0.000 0.255 157 E C 0.019 176.615 176.600 -0.005 0.000 1.187 157 E CA -0.070 56.328 56.400 -0.003 0.000 0.941 157 E CB 1.338 31.038 29.700 0.001 0.000 1.010 157 E HN 0.005 nan 8.360 nan 0.000 0.458 158 S N -0.616 115.086 115.700 0.002 0.000 2.589 158 S HA 0.402 4.872 4.470 0.000 0.000 0.272 158 S C 0.778 175.378 174.600 0.001 0.000 1.096 158 S CA 0.218 58.418 58.200 0.001 0.000 0.985 158 S CB 0.708 63.912 63.200 0.006 0.000 1.278 158 S HN 0.524 nan 8.310 nan 0.000 0.528 159 A N -0.595 122.227 122.820 0.003 0.000 2.239 159 A HA 0.523 4.843 4.320 0.000 0.000 0.209 159 A C 0.920 178.510 177.584 0.009 0.000 1.171 159 A CA 0.970 53.010 52.037 0.004 0.000 0.768 159 A CB -1.208 17.795 19.000 0.003 0.000 0.790 159 A HN 1.269 nan 8.150 nan 0.000 0.478 160 G N 0.000 108.808 108.800 0.013 0.000 5.446 160 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 160 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 160 G CA 0.000 45.111 45.100 0.018 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925