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_A 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 0.000 174.567 174.600 -0.056 0.000 1.055 3 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 3 S CB 0.000 63.182 63.200 -0.031 0.000 0.593 4 F N 0.016 119.967 119.950 0.001 0.000 2.362 4 F HA 0.978 5.505 4.527 0.000 0.000 0.340 4 F C 0.269 176.070 175.800 0.001 0.000 1.088 4 F CA -0.534 57.466 58.000 0.001 0.000 1.096 4 F CB 0.567 39.568 39.000 0.002 0.000 1.486 4 F HN 0.185 nan 8.300 nan 0.000 0.500 5 T N -0.148 114.662 114.554 0.426 0.000 2.886 5 T HA 0.362 4.712 4.350 0.000 0.000 0.341 5 T C -1.459 173.366 174.700 0.209 0.000 1.839 5 T CA -0.813 61.437 62.100 0.251 0.000 1.052 5 T CB 0.491 69.403 68.868 0.074 0.000 1.715 5 T HN 0.652 nan 8.240 nan 0.000 0.504 6 I N 3.955 124.615 120.570 0.150 0.000 2.821 6 I HA 0.178 4.348 4.170 0.000 0.000 0.294 6 I C -1.912 174.242 176.117 0.062 0.000 1.210 6 I CA -1.062 60.293 61.300 0.091 0.000 1.430 6 I CB 0.213 38.252 38.000 0.065 0.000 1.356 6 I HN 0.400 nan 8.210 nan 0.000 0.563 7 P HA 0.195 nan 4.420 nan 0.000 0.263 7 P C 0.671 177.986 177.300 0.024 0.000 1.345 7 P CA 0.484 63.603 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 1.959 110.773 108.800 0.024 0.000 2.870 8 G HA2 -0.088 3.872 3.960 0.000 0.000 0.216 8 G HA3 -0.088 3.872 3.960 0.000 0.000 0.216 8 G C -0.438 174.472 174.900 0.015 0.000 0.973 8 G CA -0.525 44.585 45.100 0.017 0.000 0.807 8 G HN 0.390 nan 8.290 nan 0.000 0.573 9 L N 2.605 123.840 121.223 0.020 0.000 2.362 9 L HA 0.583 4.923 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 -0.902 53.947 54.840 0.015 0.000 0.820 9 L CB 2.100 44.170 42.059 0.018 0.000 1.270 9 L HN 0.309 nan 8.230 nan 0.000 0.415 10 S N -0.265 115.438 115.700 0.005 0.000 2.533 10 S HA 0.037 4.507 4.470 0.000 0.000 0.282 10 S C 0.463 175.061 174.600 -0.002 0.000 1.304 10 S CA -0.689 57.513 58.200 0.002 0.000 1.063 10 S CB 0.936 64.135 63.200 -0.002 0.000 0.881 10 S HN 0.609 nan 8.310 nan 0.000 0.493 11 D N 1.163 121.560 120.400 -0.005 0.000 2.362 11 D HA -0.128 4.512 4.640 0.000 0.000 0.215 11 D C 1.657 177.945 176.300 -0.020 0.000 0.978 11 D CA 1.112 55.103 54.000 -0.014 0.000 0.921 11 D CB 0.119 40.908 40.800 -0.017 0.000 0.895 11 D HN 0.533 nan 8.370 nan 0.000 0.494 12 K N 0.905 121.296 120.400 -0.015 0.000 2.121 12 K HA 0.021 4.341 4.320 0.000 0.000 0.203 12 K C 1.661 178.251 176.600 -0.017 0.000 1.041 12 K CA 0.651 56.928 56.287 -0.017 0.000 0.969 12 K CB 0.107 32.599 32.500 -0.014 0.000 0.799 12 K HN -0.028 nan 8.250 nan 0.000 0.456 13 K N 0.741 121.134 120.400 -0.012 0.000 2.032 13 K HA -0.107 4.213 4.320 0.000 0.000 0.209 13 K C 2.219 178.812 176.600 -0.013 0.000 1.048 13 K CA 1.439 57.719 56.287 -0.011 0.000 0.927 13 K CB -0.207 32.289 32.500 -0.007 0.000 0.712 13 K HN 0.204 nan 8.250 nan 0.000 0.441 14 A N 0.937 123.751 122.820 -0.011 0.000 1.873 14 A HA -0.251 4.069 4.320 0.000 0.000 0.218 14 A C 2.236 179.807 177.584 -0.021 0.000 1.193 14 A CA 2.329 54.359 52.037 -0.011 0.000 0.629 14 A CB -0.975 18.020 19.000 -0.009 0.000 0.826 14 A HN 0.303 nan 8.150 nan 0.000 0.447 15 S N -0.801 114.882 115.700 -0.028 0.000 2.419 15 S HA -0.169 4.301 4.470 0.000 0.000 0.233 15 S C 1.591 176.173 174.600 -0.031 0.000 1.016 15 S CA 1.626 59.806 58.200 -0.035 0.000 0.974 15 S CB -0.534 62.643 63.200 -0.038 0.000 0.786 15 S HN 0.544 nan 8.310 nan 0.000 0.492 16 D N 0.335 120.719 120.400 -0.026 0.000 2.183 16 D HA 0.004 4.644 4.640 0.000 0.000 0.203 16 D C 1.943 178.226 176.300 -0.028 0.000 0.969 16 D CA 0.653 54.637 54.000 -0.027 0.000 0.842 16 D CB -0.182 40.604 40.800 -0.023 0.000 0.957 16 D HN 0.274 nan 8.370 nan 0.000 0.484 17 V N 1.065 120.965 119.914 -0.024 0.000 2.323 17 V HA -0.189 3.931 4.120 0.000 0.000 0.244 17 V C 2.493 178.571 176.094 -0.027 0.000 1.041 17 V CA 1.597 63.883 62.300 -0.024 0.000 1.025 17 V CB -0.800 31.013 31.823 -0.016 0.000 0.656 17 V HN 0.163 nan 8.190 nan 0.000 0.451 18 A N 0.011 122.817 122.820 -0.024 0.000 1.869 18 A HA -0.350 3.970 4.320 0.000 0.000 0.218 18 A C 2.081 179.645 177.584 -0.033 0.000 1.203 18 A CA 2.338 54.361 52.037 -0.025 0.000 0.638 18 A CB -0.979 18.003 19.000 -0.029 0.000 0.831 18 A HN 0.537 nan 8.150 nan 0.000 0.450 19 D N -0.458 119.920 120.400 -0.036 0.000 2.172 19 D HA -0.171 4.469 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 1.356 55.330 54.000 -0.042 0.000 0.856 19 D CB -0.197 40.578 40.800 -0.041 0.000 0.934 19 D HN 0.467 nan 8.370 nan 0.000 0.453 20 L N 0.231 121.425 121.223 -0.048 0.000 2.027 20 L HA -0.140 4.200 4.340 0.000 0.000 0.206 20 L C 2.606 179.434 176.870 -0.070 0.000 1.074 20 L CA 0.616 55.422 54.840 -0.057 0.000 0.745 20 L CB -0.185 41.844 42.059 -0.050 0.000 0.898 20 L HN 0.050 nan 8.230 nan 0.000 0.433 21 L N -1.085 120.103 121.223 -0.058 0.000 2.027 21 L HA -0.222 4.118 4.340 0.000 0.000 0.206 21 L C 2.580 179.410 176.870 -0.067 0.000 1.074 21 L CA 0.889 55.692 54.840 -0.062 0.000 0.745 21 L CB -0.695 41.349 42.059 -0.026 0.000 0.898 21 L HN 0.279 nan 8.230 nan 0.000 0.433 22 Q N 1.114 120.885 119.800 -0.048 0.000 2.217 22 Q HA -0.280 4.060 4.340 0.000 0.000 0.209 22 Q C 2.032 177.990 176.000 -0.069 0.000 0.988 22 Q CA 1.962 57.739 55.803 -0.044 0.000 0.878 22 Q CB -0.215 28.500 28.738 -0.039 0.000 0.909 22 Q HN 0.371 nan 8.270 nan 0.000 0.424 23 K N -0.926 119.419 120.400 -0.091 0.000 2.007 23 K HA -0.190 4.130 4.320 0.000 0.000 0.206 23 K C 2.144 178.653 176.600 -0.151 0.000 1.047 23 K CA 1.259 57.476 56.287 -0.117 0.000 0.937 23 K CB -0.125 32.305 32.500 -0.117 0.000 0.718 23 K HN 0.162 nan 8.250 nan 0.000 0.438 24 Q N 1.324 121.007 119.800 -0.194 0.000 2.077 24 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 24 Q C 2.046 177.757 176.000 -0.483 0.000 0.989 24 Q CA 1.888 57.465 55.803 -0.377 0.000 0.853 24 Q CB -0.395 28.111 28.738 -0.386 0.000 0.907 24 Q HN 0.446 nan 8.270 nan 0.000 0.418 25 L N -0.542 120.541 121.223 -0.234 0.000 1.990 25 L HA -0.258 4.082 4.340 0.000 0.000 0.213 25 L C 2.122 178.996 176.870 0.007 0.000 1.072 25 L CA 2.112 56.919 54.840 -0.055 0.000 0.755 25 L CB -0.518 41.557 42.059 0.027 0.000 0.889 25 L HN 0.187 nan 8.230 nan 0.000 0.432 26 S N -0.897 114.792 115.700 -0.019 0.000 2.399 26 S HA -0.189 4.281 4.470 0.000 0.000 0.231 26 S C 1.766 176.411 174.600 0.076 0.000 1.022 26 S CA 1.672 59.883 58.200 0.018 0.000 0.983 26 S CB -0.483 62.700 63.200 -0.028 0.000 0.803 26 S HN 0.598 nan 8.310 nan 0.000 0.480 27 T N 1.161 115.738 114.554 0.038 0.000 2.708 27 T HA -0.096 4.254 4.350 0.000 0.000 0.266 27 T C 1.443 176.275 174.700 0.219 0.000 1.037 27 T CA 1.309 63.532 62.100 0.204 0.000 1.146 27 T CB -0.488 68.436 68.868 0.093 0.000 0.865 27 T HN 0.537 nan 8.240 nan 0.000 0.435 28 Y N 1.703 122.074 120.300 0.119 0.000 2.114 28 Y HA -0.153 4.397 4.550 0.000 0.000 0.284 28 Y C 2.859 178.809 175.900 0.084 0.000 1.143 28 Y CA 0.359 58.523 58.100 0.107 0.000 1.135 28 Y CB -0.257 38.300 38.460 0.161 0.000 0.980 28 Y HN 0.158 nan 8.280 nan 0.000 0.499 29 N N 0.568 119.413 118.700 0.242 0.000 2.094 29 N HA -0.224 4.516 4.740 0.000 0.000 0.191 29 N C 1.331 176.696 175.510 -0.243 0.000 1.023 29 N CA 1.897 54.928 53.050 -0.032 0.000 0.857 29 N CB -0.639 37.879 38.487 0.051 0.000 1.013 29 N HN 0.467 nan 8.380 nan 0.000 0.426 30 D N 0.354 120.746 120.400 -0.014 0.000 2.077 30 D HA -0.109 4.531 4.640 0.000 0.000 0.196 30 D C 2.077 178.312 176.300 -0.108 0.000 0.986 30 D CA 0.498 54.497 54.000 -0.002 0.000 0.829 30 D CB -0.184 40.752 40.800 0.227 0.000 0.983 30 D HN 0.027 nan 8.370 nan 0.000 0.453 31 L N 0.736 121.921 121.223 -0.063 0.000 1.965 31 L HA -0.278 4.062 4.340 0.000 0.000 0.226 31 L C 2.392 179.202 176.870 -0.099 0.000 1.083 31 L CA 2.887 57.661 54.840 -0.110 0.000 0.790 31 L CB -1.540 40.479 42.059 -0.066 0.000 0.898 31 L HN 0.455 nan 8.230 nan 0.000 0.439 32 H N -1.525 117.509 119.070 -0.060 0.000 2.422 32 H HA -0.147 4.409 4.556 0.000 0.000 0.298 32 H C 1.978 177.242 175.328 -0.107 0.000 1.098 32 H CA 2.055 58.039 56.048 -0.107 0.000 1.315 32 H CB -0.804 28.900 29.762 -0.096 0.000 1.382 32 H HN 0.465 nan 8.280 nan 0.000 0.523 33 L N -0.064 120.910 121.223 -0.415 0.000 2.109 33 L HA -0.100 4.240 4.340 0.000 0.000 0.207 33 L C 2.171 178.983 176.870 -0.097 0.000 1.086 33 L CA 1.562 56.283 54.840 -0.199 0.000 0.760 33 L CB -0.298 41.624 42.059 -0.229 0.000 0.910 33 L HN 0.426 nan 8.230 nan 0.000 0.437 34 T N -0.094 114.377 114.554 -0.139 0.000 2.812 34 T HA -0.116 4.234 4.350 0.000 0.000 0.264 34 T C 1.949 176.527 174.700 -0.202 0.000 1.042 34 T CA 0.628 62.635 62.100 -0.156 0.000 1.140 34 T CB -0.017 68.715 68.868 -0.226 0.000 0.870 34 T HN 0.042 nan 8.240 nan 0.000 0.445 35 L N 1.119 122.227 121.223 -0.192 0.000 1.990 35 L HA -0.090 4.250 4.340 0.000 0.000 0.213 35 L C 2.478 179.177 176.870 -0.284 0.000 1.072 35 L CA 1.887 56.603 54.840 -0.207 0.000 0.755 35 L CB -1.048 40.900 42.059 -0.186 0.000 0.889 35 L HN 0.177 nan 8.230 nan 0.000 0.432 36 K N -1.081 119.105 120.400 -0.356 0.000 2.147 36 K HA -0.222 4.098 4.320 0.000 0.000 0.205 36 K C 2.147 178.198 176.600 -0.915 0.000 1.049 36 K CA 1.096 56.954 56.287 -0.716 0.000 0.936 36 K CB -0.251 31.807 32.500 -0.737 0.000 0.722 36 K HN 0.326 nan 8.250 nan 0.000 0.446 37 H N -0.427 118.372 119.070 -0.450 0.000 2.319 37 H HA -0.111 4.445 4.556 0.000 0.000 0.299 37 H C 1.789 177.096 175.328 -0.035 0.000 1.092 37 H CA 2.183 58.211 56.048 -0.033 0.000 1.302 37 H CB -0.276 29.526 29.762 0.066 0.000 1.373 37 H HN 0.060 nan 8.280 nan 0.000 0.497 38 V N -0.495 119.285 119.914 -0.224 0.000 2.548 38 V HA -0.150 3.970 4.120 0.000 0.000 0.249 38 V C 2.298 178.254 176.094 -0.231 0.000 1.055 38 V CA 2.343 64.413 62.300 -0.383 0.000 1.065 38 V CB -0.875 30.699 31.823 -0.416 0.000 0.681 38 V HN 0.627 nan 8.190 nan 0.000 0.462 39 H N -0.788 118.075 119.070 -0.345 0.000 2.460 39 H HA -0.186 4.370 4.556 0.000 0.000 0.297 39 H C 1.774 177.111 175.328 0.016 0.000 1.103 39 H CA 2.700 58.582 56.048 -0.277 0.000 1.292 39 H CB -0.179 29.244 29.762 -0.564 0.000 1.376 39 H HN 0.646 nan 8.280 nan 0.000 0.531 40 W N -0.090 121.200 121.300 -0.016 0.000 2.630 40 W HA 0.158 4.818 4.660 0.000 0.000 0.275 40 W C 1.030 177.489 176.519 -0.100 0.000 1.192 40 W CA 0.073 57.378 57.345 -0.066 0.000 1.410 40 W CB -0.454 28.975 29.460 -0.051 0.000 1.075 40 W HN 0.237 nan 8.180 nan 0.000 0.581 41 N N 0.846 119.586 118.700 0.067 0.000 2.313 41 N HA 0.059 4.799 4.740 0.000 0.000 0.207 41 N C 0.016 175.577 175.510 0.085 0.000 1.141 41 N CA 0.276 53.346 53.050 0.034 0.000 0.830 41 N CB 0.812 39.310 38.487 0.018 0.000 1.008 41 N HN -0.191 nan 8.380 nan 0.000 0.481 42 V N 1.489 121.438 119.914 0.058 0.000 2.607 42 V HA 0.376 4.496 4.120 0.000 0.000 0.289 42 V C 0.425 176.581 176.094 0.103 0.000 1.053 42 V CA -0.622 61.789 62.300 0.186 0.000 0.996 42 V CB 1.545 33.510 31.823 0.237 0.000 0.995 42 V HN 0.088 nan 8.190 nan 0.000 0.476 43 V N 1.355 121.327 119.914 0.097 0.000 3.048 43 V HA 1.120 5.240 4.120 0.000 0.000 0.303 43 V C -0.260 175.859 176.094 0.041 0.000 1.214 43 V CA 0.208 62.463 62.300 -0.075 0.000 0.984 43 V CB 1.401 33.150 31.823 -0.123 0.000 1.054 43 V HN 1.402 nan 8.190 nan 0.000 0.430 44 G N 2.957 111.777 108.800 0.033 0.000 2.333 44 G HA2 0.519 4.479 3.960 0.000 0.000 0.288 44 G HA3 0.519 4.479 3.960 0.000 0.000 0.288 44 G C -2.939 172.015 174.900 0.089 0.000 1.286 44 G CA 0.257 45.399 45.100 0.071 0.000 0.865 44 G HN 0.569 nan 8.290 nan 0.000 0.506 45 P HA 0.112 nan 4.420 nan 0.000 0.219 45 P C 0.792 178.151 177.300 0.098 0.000 1.154 45 P CA 0.965 64.108 63.100 0.072 0.000 0.826 45 P CB 0.117 31.844 31.700 0.045 0.000 0.795 46 N N -0.226 118.538 118.700 0.106 0.000 2.558 46 N HA 0.007 4.747 4.740 0.000 0.000 0.281 46 N C 0.775 176.362 175.510 0.129 0.000 1.219 46 N CA -0.441 52.666 53.050 0.094 0.000 0.942 46 N CB -0.725 37.806 38.487 0.072 0.000 1.241 46 N HN 0.031 nan 8.380 nan 0.000 0.511 47 F N 2.012 121.971 119.950 0.016 0.000 2.000 47 F HA -0.181 4.346 4.527 0.000 0.000 0.296 47 F C 1.879 177.697 175.800 0.031 0.000 1.159 47 F CA 1.239 59.246 58.000 0.010 0.000 1.183 47 F CB -0.344 38.641 39.000 -0.026 0.000 0.959 47 F HN -0.023 nan 8.300 nan 0.000 0.490 48 I N 1.407 121.616 120.570 -0.603 0.000 2.113 48 I HA -0.355 3.815 4.170 0.000 0.000 0.242 48 I C 2.807 178.740 176.117 -0.307 0.000 1.057 48 I CA 1.899 62.837 61.300 -0.603 0.000 1.314 48 I CB -2.167 35.688 38.000 -0.241 0.000 1.022 48 I HN 0.455 nan 8.210 nan 0.000 0.408 49 G N 0.574 109.281 108.800 -0.155 0.000 2.681 49 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 49 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 49 G C 1.780 176.607 174.900 -0.121 0.000 1.210 49 G CA 1.899 46.944 45.100 -0.092 0.000 0.783 49 G HN 0.321 nan 8.290 nan 0.000 0.609 50 V N 0.609 120.455 119.914 -0.114 0.000 2.237 50 V HA -0.191 3.929 4.120 0.000 0.000 0.245 50 V C 2.368 178.390 176.094 -0.120 0.000 1.046 50 V CA 2.516 64.727 62.300 -0.149 0.000 1.007 50 V CB -0.954 30.803 31.823 -0.109 0.000 0.638 50 V HN 0.658 nan 8.190 nan 0.000 0.445 51 H N 0.602 119.512 119.070 -0.267 0.000 2.304 51 H HA -0.290 4.266 4.556 0.000 0.000 0.287 51 H C 2.267 177.560 175.328 -0.058 0.000 1.112 51 H CA 2.732 58.631 56.048 -0.247 0.000 1.200 51 H CB -0.133 29.179 29.762 -0.750 0.000 1.349 51 H HN 0.526 nan 8.280 nan 0.000 0.477 52 E N -0.777 119.296 120.200 -0.212 0.000 2.158 52 E HA -0.115 4.235 4.350 0.000 0.000 0.191 52 E C 2.328 178.817 176.600 -0.185 0.000 0.982 52 E CA 0.692 56.971 56.400 -0.201 0.000 0.823 52 E CB -0.094 29.531 29.700 -0.124 0.000 0.766 52 E HN 0.595 nan 8.360 nan 0.000 0.468 53 M N 0.472 119.967 119.600 -0.175 0.000 2.279 53 M HA -0.155 4.325 4.480 0.000 0.000 0.264 53 M C 1.545 177.792 176.300 -0.088 0.000 1.062 53 M CA 1.361 56.552 55.300 -0.181 0.000 1.099 53 M CB 0.047 32.497 32.600 -0.250 0.000 1.394 53 M HN 0.109 nan 8.290 nan 0.000 0.426 54 I N -0.345 120.163 120.570 -0.103 0.000 2.333 54 I HA -0.232 3.938 4.170 0.000 0.000 0.246 54 I C 1.921 177.880 176.117 -0.264 0.000 1.106 54 I CA 0.678 61.914 61.300 -0.107 0.000 1.411 54 I CB -0.800 37.127 38.000 -0.123 0.000 1.082 54 I HN 0.221 nan 8.210 nan 0.000 0.420 55 D N 1.410 121.583 120.400 -0.379 0.000 2.192 55 D HA -0.195 4.445 4.640 0.000 0.000 0.189 55 D C -0.357 175.767 176.300 -0.293 0.000 1.007 55 D CA 1.996 55.741 54.000 -0.426 0.000 0.859 55 D CB -1.522 39.039 40.800 -0.398 0.000 0.936 55 D HN 0.223 nan 8.370 nan 0.000 0.447 56 P HA -0.140 nan 4.420 nan 0.000 0.215 56 P C 1.408 178.591 177.300 -0.196 0.000 1.157 56 P CA 1.679 64.680 63.100 -0.166 0.000 0.868 56 P CB -0.038 31.604 31.700 -0.096 0.000 0.788 57 Q N -0.322 119.348 119.800 -0.217 0.000 2.226 57 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 57 Q C 1.732 177.519 176.000 -0.354 0.000 0.975 57 Q CA 1.473 57.062 55.803 -0.357 0.000 0.866 57 Q CB -1.069 27.147 28.738 -0.870 0.000 0.915 57 Q HN 0.029 nan 8.270 nan 0.000 0.440 58 V N 0.286 120.004 119.914 -0.327 0.000 2.256 58 V HA -0.139 3.981 4.120 0.000 0.000 0.240 58 V C 2.058 177.967 176.094 -0.308 0.000 1.036 58 V CA 1.778 63.901 62.300 -0.295 0.000 1.008 58 V CB -0.542 31.088 31.823 -0.322 0.000 0.648 58 V HN 0.338 nan 8.190 nan 0.000 0.453 59 E N -0.153 119.870 120.200 -0.294 0.000 2.393 59 E HA -0.218 4.133 4.350 0.000 0.000 0.201 59 E C 1.866 178.269 176.600 -0.328 0.000 1.025 59 E CA 1.012 57.244 56.400 -0.281 0.000 0.856 59 E CB -0.048 29.516 29.700 -0.227 0.000 0.771 59 E HN 0.388 nan 8.360 nan 0.000 0.526 60 L N -0.617 120.387 121.223 -0.365 0.000 2.221 60 L HA -0.026 4.314 4.340 0.000 0.000 0.202 60 L C 2.148 178.590 176.870 -0.713 0.000 1.074 60 L CA 0.880 55.409 54.840 -0.519 0.000 0.795 60 L CB -0.314 41.505 42.059 -0.401 0.000 0.960 60 L HN -0.167 nan 8.230 nan 0.000 0.458 61 V N 0.327 119.974 119.914 -0.444 0.000 2.358 61 V HA -0.224 3.896 4.120 0.000 0.000 0.246 61 V C 2.748 178.642 176.094 -0.333 0.000 1.047 61 V CA 1.935 64.037 62.300 -0.330 0.000 1.035 61 V CB -0.751 30.975 31.823 -0.162 0.000 0.658 61 V HN 0.472 nan 8.190 nan 0.000 0.452 62 R N 0.248 120.516 120.500 -0.388 0.000 2.193 62 R HA -0.127 4.213 4.340 0.000 0.000 0.229 62 R C 2.229 178.350 176.300 -0.297 0.000 1.110 62 R CA 1.391 57.237 56.100 -0.423 0.000 0.988 62 R CB -0.513 29.452 30.300 -0.557 0.000 0.871 62 R HN 0.571 nan 8.270 nan 0.000 0.458 63 G N -0.600 107.957 108.800 -0.404 0.000 2.422 63 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 63 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 63 G C 0.731 175.438 174.900 -0.320 0.000 1.140 63 G CA 0.319 45.181 45.100 -0.396 0.000 0.775 63 G HN 0.324 nan 8.290 nan 0.000 0.545 64 Y N 1.033 121.142 120.300 -0.319 0.000 2.561 64 Y HA 0.354 4.904 4.550 0.000 0.000 0.291 64 Y C 2.736 178.654 175.900 0.031 0.000 1.141 64 Y CA -0.335 57.564 58.100 -0.335 0.000 1.303 64 Y CB -0.368 37.543 38.460 -0.915 0.000 1.015 64 Y HN 0.265 nan 8.280 nan 0.000 0.547 65 A N 0.210 123.121 122.820 0.151 0.000 1.832 65 A HA -0.186 4.134 4.320 0.000 0.000 0.214 65 A C 1.959 179.644 177.584 0.168 0.000 1.204 65 A CA 1.755 53.939 52.037 0.244 0.000 0.606 65 A CB -0.982 18.123 19.000 0.174 0.000 0.849 65 A HN 0.345 nan 8.150 nan 0.000 0.445 66 D N -0.582 119.865 120.400 0.078 0.000 2.133 66 D HA -0.209 4.431 4.640 0.000 0.000 0.195 66 D C 1.881 178.238 176.300 0.095 0.000 0.997 66 D CA 1.846 55.883 54.000 0.062 0.000 0.840 66 D CB -0.162 40.645 40.800 0.012 0.000 0.947 66 D HN 0.606 nan 8.370 nan 0.000 0.452 67 E N -0.776 119.498 120.200 0.123 0.000 2.038 67 E HA -0.171 4.179 4.350 0.000 0.000 0.195 67 E C 2.235 178.951 176.600 0.193 0.000 1.000 67 E CA 1.284 57.785 56.400 0.168 0.000 0.803 67 E CB 0.059 29.907 29.700 0.247 0.000 0.750 67 E HN 0.163 nan 8.360 nan 0.000 0.448 68 V N 1.106 121.174 119.914 0.258 0.000 2.237 68 V HA -0.289 3.831 4.120 0.000 0.000 0.245 68 V C 2.339 178.512 176.094 0.132 0.000 1.046 68 V CA 1.887 64.313 62.300 0.210 0.000 1.007 68 V CB -0.911 31.069 31.823 0.262 0.000 0.638 68 V HN 0.383 nan 8.190 nan 0.000 0.445 69 A N -0.156 122.742 122.820 0.129 0.000 1.859 69 A HA -0.309 4.011 4.320 0.000 0.000 0.217 69 A C 2.119 179.751 177.584 0.079 0.000 1.198 69 A CA 2.207 54.298 52.037 0.091 0.000 0.629 69 A CB -0.788 18.265 19.000 0.088 0.000 0.830 69 A HN 0.631 nan 8.150 nan 0.000 0.446 70 E N -1.212 119.037 120.200 0.081 0.000 2.333 70 E HA -0.259 4.091 4.350 0.000 0.000 0.200 70 E C 2.132 178.777 176.600 0.075 0.000 1.010 70 E CA 1.273 57.716 56.400 0.071 0.000 0.841 70 E CB -0.119 29.619 29.700 0.063 0.000 0.757 70 E HN 0.515 nan 8.360 nan 0.000 0.508 71 R N 1.115 121.663 120.500 0.080 0.000 2.080 71 R HA -0.013 4.327 4.340 0.000 0.000 0.222 71 R C 1.968 178.307 176.300 0.065 0.000 1.107 71 R CA 0.900 57.043 56.100 0.072 0.000 0.980 71 R CB -0.342 30.001 30.300 0.071 0.000 0.879 71 R HN 0.100 nan 8.270 nan 0.000 0.439 72 I N 0.707 121.311 120.570 0.057 0.000 2.099 72 I HA -0.282 3.888 4.170 0.000 0.000 0.239 72 I C 2.319 178.466 176.117 0.050 0.000 1.066 72 I CA 1.590 62.914 61.300 0.040 0.000 1.324 72 I CB -0.616 37.401 38.000 0.030 0.000 1.037 72 I HN 0.316 nan 8.210 nan 0.000 0.401 73 A N 0.499 123.357 122.820 0.064 0.000 1.948 73 A HA -0.255 4.065 4.320 0.000 0.000 0.220 73 A C 2.349 180.028 177.584 0.158 0.000 1.177 73 A CA 2.675 54.766 52.037 0.089 0.000 0.636 73 A CB -1.252 17.804 19.000 0.093 0.000 0.815 73 A HN 0.469 nan 8.150 nan 0.000 0.449 74 T N 0.400 115.041 114.554 0.145 0.000 2.759 74 T HA -0.110 4.240 4.350 0.000 0.000 0.269 74 T C 1.743 176.590 174.700 0.244 0.000 1.042 74 T CA 1.447 63.658 62.100 0.185 0.000 1.140 74 T CB -0.360 68.573 68.868 0.108 0.000 0.864 74 T HN 0.397 nan 8.240 nan 0.000 0.455 75 L N -0.151 121.152 121.223 0.134 0.000 2.141 75 L HA 0.078 4.418 4.340 0.000 0.000 0.209 75 L C 2.367 179.242 176.870 0.007 0.000 1.094 75 L CA 1.321 56.211 54.840 0.084 0.000 0.763 75 L CB -0.374 41.703 42.059 0.030 0.000 0.908 75 L HN 0.606 nan 8.230 nan 0.000 0.437 76 G N -1.899 106.853 108.800 -0.081 0.000 3.134 76 G HA2 -0.189 3.771 3.960 0.000 0.000 0.195 76 G HA3 -0.189 3.771 3.960 0.000 0.000 0.195 76 G C 0.499 175.244 174.900 -0.258 0.000 1.054 76 G CA -0.005 44.856 45.100 -0.399 0.000 0.828 76 G HN 0.328 nan 8.290 nan 0.000 0.462 77 K N 0.569 120.892 120.400 -0.129 0.000 2.136 77 K HA 0.793 5.113 4.320 0.000 0.000 0.237 77 K C 0.510 177.078 176.600 -0.052 0.000 1.048 77 K CA 0.659 56.894 56.287 -0.087 0.000 0.880 77 K CB 0.380 32.845 32.500 -0.057 0.000 1.105 77 K HN 1.306 nan 8.250 nan 0.000 0.507 78 S N 1.439 117.118 115.700 -0.035 0.000 2.566 78 S HA 0.541 5.011 4.470 0.000 0.000 0.324 78 S C -2.585 172.015 174.600 -0.001 0.000 1.081 78 S CA -1.588 56.605 58.200 -0.012 0.000 1.105 78 S CB 0.610 63.803 63.200 -0.012 0.000 0.981 78 S HN 0.526 nan 8.310 nan 0.000 0.464 79 P HA 0.184 nan 4.420 nan 0.000 0.267 79 P C -0.970 176.340 177.300 0.018 0.000 1.200 79 P CA -0.020 63.091 63.100 0.019 0.000 0.772 79 P CB 0.351 32.072 31.700 0.036 0.000 0.855 80 K N 1.253 121.662 120.400 0.016 0.000 2.502 80 K HA 0.560 4.880 4.320 0.000 0.000 0.254 80 K C -0.048 176.567 176.600 0.025 0.000 0.947 80 K CA -0.467 55.829 56.287 0.015 0.000 0.834 80 K CB 1.496 33.997 32.500 0.002 0.000 1.112 80 K HN 0.632 nan 8.250 nan 0.000 0.427 81 G N 2.171 110.992 108.800 0.035 0.000 4.683 81 G HA2 0.057 4.017 3.960 0.000 0.000 0.273 81 G HA3 0.057 4.017 3.960 0.000 0.000 0.273 81 G C -0.014 174.915 174.900 0.049 0.000 1.065 81 G CA -0.298 44.832 45.100 0.049 0.000 0.837 81 G HN 0.552 nan 8.290 nan 0.000 0.526 82 T N -2.174 112.401 114.554 0.035 0.000 2.902 82 T HA 0.470 4.820 4.350 0.000 0.000 0.280 82 T C -1.505 173.214 174.700 0.032 0.000 0.992 82 T CA -1.623 60.498 62.100 0.034 0.000 1.015 82 T CB 2.402 71.285 68.868 0.025 0.000 1.044 82 T HN -0.171 nan 8.240 nan 0.000 0.520 83 P HA -0.061 nan 4.420 nan 0.000 0.217 83 P C 1.681 178.994 177.300 0.023 0.000 1.148 83 P CA 1.277 64.395 63.100 0.031 0.000 0.828 83 P CB -0.329 31.391 31.700 0.033 0.000 0.783 84 G N 0.325 109.135 108.800 0.018 0.000 2.556 84 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 84 G HA3 -0.221 3.739 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 1.101 46.206 45.100 0.009 0.000 0.811 84 G HN 0.284 nan 8.290 nan 0.000 0.557 85 A N 0.714 123.534 122.820 0.001 0.000 1.954 85 A HA -0.233 4.087 4.320 0.000 0.000 0.222 85 A C 2.402 179.977 177.584 -0.015 0.000 1.199 85 A CA 2.075 54.107 52.037 -0.008 0.000 0.657 85 A CB -0.587 18.412 19.000 -0.001 0.000 0.823 85 A HN 0.634 nan 8.150 nan 0.000 0.463 86 I N -1.231 119.339 120.570 -0.000 0.000 2.113 86 I HA -0.214 3.956 4.170 0.000 0.000 0.238 86 I C 2.188 178.297 176.117 -0.014 0.000 1.070 86 I CA 2.193 63.494 61.300 0.001 0.000 1.332 86 I CB -0.179 37.838 38.000 0.028 0.000 1.044 86 I HN 0.329 nan 8.210 nan 0.000 0.402 87 I N 1.399 121.969 120.570 -0.000 0.000 2.623 87 I HA -0.308 3.862 4.170 0.000 0.000 0.261 87 I C 2.251 178.342 176.117 -0.044 0.000 1.204 87 I CA 1.699 62.997 61.300 -0.005 0.000 1.444 87 I CB -0.734 37.273 38.000 0.011 0.000 1.094 87 I HN 0.311 nan 8.210 nan 0.000 0.451 88 K N -0.157 120.211 120.400 -0.052 0.000 2.078 88 K HA -0.090 4.230 4.320 0.000 0.000 0.203 88 K C 1.729 178.262 176.600 -0.111 0.000 1.043 88 K CA 1.103 57.349 56.287 -0.069 0.000 0.960 88 K CB -0.170 32.301 32.500 -0.049 0.000 0.761 88 K HN 0.198 nan 8.250 nan 0.000 0.448 89 D N 1.532 121.862 120.400 -0.116 0.000 2.218 89 D HA -0.125 4.515 4.640 0.000 0.000 0.204 89 D C 0.578 176.716 176.300 -0.270 0.000 0.976 89 D CA 0.773 54.679 54.000 -0.155 0.000 0.853 89 D CB -0.062 40.664 40.800 -0.123 0.000 0.939 89 D HN 0.379 nan 8.370 nan 0.000 0.481 90 R N 0.787 121.085 120.500 -0.337 0.000 2.582 90 R HA 0.242 4.582 4.340 0.000 0.000 0.271 90 R C 0.169 176.050 176.300 -0.698 0.000 1.078 90 R CA 0.071 55.751 56.100 -0.701 0.000 1.127 90 R CB 0.134 30.026 30.300 -0.679 0.000 1.038 90 R HN -0.144 nan 8.270 nan 0.000 0.500 91 T N -0.604 113.331 114.554 -1.031 0.000 3.393 91 T HA 0.358 4.708 4.350 0.000 0.000 0.255 91 T C -0.895 173.630 174.700 -0.292 0.000 1.008 91 T CA -0.803 60.982 62.100 -0.525 0.000 1.053 91 T CB -0.656 68.005 68.868 -0.345 0.000 1.120 91 T HN 0.751 nan 8.240 nan 0.000 0.538 92 W N -0.720 120.584 121.300 0.007 0.000 2.871 92 W HA 0.746 5.406 4.660 0.000 0.000 0.416 92 W C -1.900 174.631 176.519 0.019 0.000 1.108 92 W CA -1.100 56.255 57.345 0.017 0.000 1.179 92 W CB 0.109 29.585 29.460 0.027 0.000 1.479 92 W HN -0.154 nan 8.180 nan 0.000 0.598 93 D N 1.570 122.205 120.400 0.392 0.000 2.308 93 D HA 0.182 4.822 4.640 0.000 0.000 0.242 93 D C -0.661 175.771 176.300 0.220 0.000 1.059 93 D CA -0.266 53.876 54.000 0.237 0.000 0.830 93 D CB 1.555 42.437 40.800 0.136 0.000 1.161 93 D HN 0.431 nan 8.370 nan 0.000 0.494 94 D N 0.605 121.126 120.400 0.202 0.000 2.548 94 D HA -0.172 4.468 4.640 0.000 0.000 0.231 94 D C 0.121 176.494 176.300 0.121 0.000 1.142 94 D CA 0.008 54.093 54.000 0.141 0.000 0.866 94 D CB 0.205 41.065 40.800 0.099 0.000 1.190 94 D HN 0.231 nan 8.370 nan 0.000 0.469 95 Y N 2.111 122.387 120.300 -0.040 0.000 3.001 95 Y HA -0.214 4.336 4.550 0.000 0.000 0.374 95 Y C 1.157 177.076 175.900 0.032 0.000 1.222 95 Y CA 0.628 58.727 58.100 -0.001 0.000 1.605 95 Y CB 0.107 38.578 38.460 0.018 0.000 1.091 95 Y HN 0.493 nan 8.280 nan 0.000 0.570 96 S N 2.707 118.288 115.700 -0.199 0.000 2.558 96 S HA 0.094 4.564 4.470 0.000 0.000 0.217 96 S C 0.175 174.678 174.600 -0.163 0.000 0.975 96 S CA 0.073 58.193 58.200 -0.133 0.000 0.912 96 S CB 0.059 63.196 63.200 -0.105 0.000 0.776 96 S HN 0.351 nan 8.310 nan 0.000 0.526 97 V N 3.518 123.209 119.914 -0.371 0.000 2.498 97 V HA 0.266 4.386 4.120 0.000 0.000 0.279 97 V C 0.486 176.716 176.094 0.227 0.000 1.048 97 V CA -0.433 61.758 62.300 -0.183 0.000 0.967 97 V CB 0.915 32.487 31.823 -0.417 0.000 0.988 97 V HN 0.237 nan 8.190 nan 0.000 0.473 98 E N 3.528 123.831 120.200 0.172 0.000 3.362 98 E HA 0.305 4.655 4.350 0.000 0.000 0.253 98 E C 0.305 177.043 176.600 0.229 0.000 0.962 98 E CA -1.044 55.492 56.400 0.227 0.000 1.399 98 E CB 0.442 30.219 29.700 0.127 0.000 1.668 98 E HN 0.569 nan 8.360 nan 0.000 0.563 99 R N 1.465 122.055 120.500 0.151 0.000 2.458 99 R HA 0.003 4.343 4.340 0.000 0.000 0.303 99 R C -0.531 175.838 176.300 0.116 0.000 1.013 99 R CA 0.715 56.905 56.100 0.150 0.000 1.026 99 R CB 0.182 30.518 30.300 0.061 0.000 0.948 99 R HN 0.364 nan 8.270 nan 0.000 0.417 100 D N 1.548 122.052 120.400 0.174 0.000 2.812 100 D HA 0.150 4.790 4.640 0.000 0.000 0.318 100 D C -0.585 175.752 176.300 0.062 0.000 1.234 100 D CA -0.215 53.785 54.000 -0.000 0.000 0.989 100 D CB 1.938 42.605 40.800 -0.220 0.000 1.442 100 D HN 0.649 nan 8.370 nan 0.000 0.537 101 T N -1.605 112.953 114.554 0.008 0.000 2.701 101 T HA 0.191 4.541 4.350 0.000 0.000 0.303 101 T C 1.746 176.527 174.700 0.135 0.000 1.030 101 T CA -0.307 61.829 62.100 0.060 0.000 1.010 101 T CB 0.435 69.319 68.868 0.026 0.000 1.007 101 T HN 0.099 nan 8.240 nan 0.000 0.532 102 V N 1.526 121.526 119.914 0.144 0.000 2.237 102 V HA -0.170 3.950 4.120 0.000 0.000 0.245 102 V C 3.093 179.264 176.094 0.128 0.000 1.046 102 V CA 1.656 64.056 62.300 0.167 0.000 1.007 102 V CB -1.104 30.799 31.823 0.134 0.000 0.638 102 V HN 0.787 nan 8.190 nan 0.000 0.445 103 Q N 0.454 120.304 119.800 0.082 0.000 2.082 103 Q HA -0.297 4.043 4.340 0.000 0.000 0.211 103 Q C 2.446 178.472 176.000 0.043 0.000 1.002 103 Q CA 2.445 58.282 55.803 0.057 0.000 0.868 103 Q CB -1.241 27.519 28.738 0.036 0.000 0.931 103 Q HN 0.644 nan 8.270 nan 0.000 0.414 104 A N 1.884 124.705 122.820 0.001 0.000 1.863 104 A HA -0.289 4.031 4.320 0.000 0.000 0.218 104 A C 1.978 179.544 177.584 -0.030 0.000 1.233 104 A CA 2.078 54.071 52.037 -0.073 0.000 0.655 104 A CB -1.221 17.660 19.000 -0.198 0.000 0.839 104 A HN 0.470 nan 8.150 nan 0.000 0.454 105 H N -0.317 118.830 119.070 0.129 0.000 2.265 105 H HA -0.134 4.422 4.556 0.000 0.000 0.295 105 H C 2.239 177.680 175.328 0.188 0.000 1.084 105 H CA 1.869 58.063 56.048 0.243 0.000 1.261 105 H CB -0.819 29.090 29.762 0.246 0.000 1.360 105 H HN 0.426 nan 8.280 nan 0.000 0.487 106 L N 0.219 121.572 121.223 0.217 0.000 2.021 106 L HA -0.274 4.066 4.340 0.000 0.000 0.215 106 L C 2.948 179.872 176.870 0.089 0.000 1.074 106 L CA 1.279 56.171 54.840 0.087 0.000 0.760 106 L CB -0.630 41.427 42.059 -0.003 0.000 0.889 106 L HN 0.264 nan 8.230 nan 0.000 0.433 107 A N -0.216 122.656 122.820 0.087 0.000 1.858 107 A HA -0.194 4.126 4.320 0.000 0.000 0.216 107 A C 2.531 180.177 177.584 0.104 0.000 1.190 107 A CA 1.913 53.993 52.037 0.071 0.000 0.617 107 A CB -0.834 18.193 19.000 0.045 0.000 0.827 107 A HN 0.431 nan 8.150 nan 0.000 0.443 108 A N -0.903 122.000 122.820 0.138 0.000 1.902 108 A HA -0.058 4.262 4.320 0.000 0.000 0.217 108 A C 2.120 179.880 177.584 0.293 0.000 1.181 108 A CA 1.777 53.926 52.037 0.185 0.000 0.623 108 A CB -0.590 18.507 19.000 0.161 0.000 0.818 108 A HN 0.521 nan 8.150 nan 0.000 0.443 109 L N 0.201 121.618 121.223 0.324 0.000 2.093 109 L HA -0.147 4.193 4.340 0.000 0.000 0.208 109 L C 2.049 179.062 176.870 0.238 0.000 1.085 109 L CA 2.344 57.350 54.840 0.277 0.000 0.755 109 L CB -0.598 41.579 42.059 0.196 0.000 0.904 109 L HN 0.516 nan 8.230 nan 0.000 0.435 110 D N -0.616 119.874 120.400 0.150 0.000 2.126 110 D HA -0.246 4.394 4.640 0.000 0.000 0.190 110 D C 2.057 178.458 176.300 0.168 0.000 1.001 110 D CA 1.806 55.878 54.000 0.120 0.000 0.841 110 D CB -0.081 40.766 40.800 0.078 0.000 0.949 110 D HN 0.207 nan 8.370 nan 0.000 0.446 111 L N 0.082 121.391 121.223 0.143 0.000 2.046 111 L HA -0.120 4.220 4.340 0.000 0.000 0.208 111 L C 2.740 179.674 176.870 0.107 0.000 1.077 111 L CA 0.854 55.765 54.840 0.117 0.000 0.747 111 L CB -0.995 41.119 42.059 0.092 0.000 0.896 111 L HN 0.040 nan 8.230 nan 0.000 0.432 112 V N -1.823 118.163 119.914 0.120 0.000 2.332 112 V HA -0.331 3.789 4.120 0.000 0.000 0.248 112 V C 2.292 178.381 176.094 -0.008 0.000 1.055 112 V CA 1.682 63.978 62.300 -0.006 0.000 1.038 112 V CB -0.961 30.872 31.823 0.017 0.000 0.651 112 V HN 0.304 nan 8.190 nan 0.000 0.450 113 Y N 0.997 121.309 120.300 0.021 0.000 2.293 113 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 113 Y C 2.469 178.409 175.900 0.067 0.000 1.137 113 Y CA 1.411 59.550 58.100 0.065 0.000 1.202 113 Y CB -0.701 37.842 38.460 0.138 0.000 0.990 113 Y HN 0.302 nan 8.280 nan 0.000 0.537 114 N N -0.389 118.422 118.700 0.184 0.000 2.025 114 N HA -0.160 4.580 4.740 0.000 0.000 0.194 114 N C 2.180 177.748 175.510 0.097 0.000 1.044 114 N CA 1.720 54.849 53.050 0.131 0.000 0.851 114 N CB -1.022 37.531 38.487 0.110 0.000 1.036 114 N HN 0.367 nan 8.380 nan 0.000 0.422 115 G N -0.412 108.432 108.800 0.073 0.000 2.498 115 G HA2 -0.112 3.848 3.960 0.000 0.000 0.219 115 G HA3 -0.112 3.848 3.960 0.000 0.000 0.219 115 G C 1.396 176.362 174.900 0.110 0.000 1.119 115 G CA 0.657 45.820 45.100 0.104 0.000 0.766 115 G HN 0.201 nan 8.290 nan 0.000 0.552 116 V N 0.597 120.520 119.914 0.015 0.000 2.685 116 V HA 0.076 4.196 4.120 0.000 0.000 0.244 116 V C 2.636 178.761 176.094 0.053 0.000 1.054 116 V CA 0.694 63.000 62.300 0.009 0.000 1.076 116 V CB -0.114 31.609 31.823 -0.167 0.000 0.725 116 V HN 0.352 nan 8.190 nan 0.000 0.467 117 I N 0.017 120.629 120.570 0.069 0.000 2.353 117 I HA -0.188 3.982 4.170 0.000 0.000 0.248 117 I C 2.515 178.676 176.117 0.074 0.000 1.119 117 I CA 1.518 62.872 61.300 0.091 0.000 1.417 117 I CB -0.261 37.814 38.000 0.125 0.000 1.078 117 I HN 0.374 nan 8.210 nan 0.000 0.421 118 E N 1.318 121.565 120.200 0.077 0.000 2.017 118 E HA -0.266 4.084 4.350 0.000 0.000 0.193 118 E C 1.684 178.317 176.600 0.055 0.000 0.997 118 E CA 1.852 58.292 56.400 0.066 0.000 0.804 118 E CB 0.036 29.780 29.700 0.074 0.000 0.757 118 E HN 0.354 nan 8.360 nan 0.000 0.448 119 D N -0.600 119.842 120.400 0.071 0.000 2.190 119 D HA -0.156 4.484 4.640 0.000 0.000 0.200 119 D C 1.805 178.116 176.300 0.019 0.000 0.992 119 D CA 1.589 55.619 54.000 0.050 0.000 0.854 119 D CB -0.163 40.686 40.800 0.081 0.000 0.936 119 D HN 0.146 nan 8.370 nan 0.000 0.462 120 T N 0.082 114.652 114.554 0.026 0.000 2.668 120 T HA -0.090 4.260 4.350 0.000 0.000 0.262 120 T C 1.901 176.602 174.700 0.001 0.000 1.045 120 T CA 0.649 62.754 62.100 0.007 0.000 1.152 120 T CB -0.023 68.867 68.868 0.036 0.000 0.864 120 T HN 0.054 nan 8.240 nan 0.000 0.419 121 R N 1.321 121.831 120.500 0.016 0.000 2.133 121 R HA -0.181 4.159 4.340 0.000 0.000 0.245 121 R C 2.897 179.198 176.300 0.001 0.000 1.137 121 R CA 2.350 58.457 56.100 0.010 0.000 0.947 121 R CB -1.030 29.283 30.300 0.021 0.000 0.865 121 R HN 0.521 nan 8.270 nan 0.000 0.437 122 K N 0.666 121.069 120.400 0.004 0.000 2.032 122 K HA -0.104 4.216 4.320 0.000 0.000 0.209 122 K C 2.256 178.848 176.600 -0.014 0.000 1.048 122 K CA 2.030 58.315 56.287 -0.002 0.000 0.927 122 K CB -1.049 31.452 32.500 0.001 0.000 0.712 122 K HN 0.247 nan 8.250 nan 0.000 0.441 123 S N 0.343 116.030 115.700 -0.021 0.000 2.442 123 S HA -0.003 4.467 4.470 0.000 0.000 0.236 123 S C 1.947 176.526 174.600 -0.036 0.000 1.007 123 S CA 1.212 59.391 58.200 -0.034 0.000 0.965 123 S CB -0.433 62.737 63.200 -0.050 0.000 0.773 123 S HN 0.502 nan 8.310 nan 0.000 0.504 124 I N 0.795 121.347 120.570 -0.031 0.000 2.206 124 I HA -0.118 4.052 4.170 0.000 0.000 0.239 124 I C 2.618 178.720 176.117 -0.024 0.000 1.078 124 I CA 1.168 62.449 61.300 -0.032 0.000 1.367 124 I CB -0.452 37.531 38.000 -0.028 0.000 1.078 124 I HN 0.213 nan 8.210 nan 0.000 0.413 125 E N 1.569 121.759 120.200 -0.016 0.000 2.114 125 E HA -0.300 4.050 4.350 0.000 0.000 0.199 125 E C 2.087 178.679 176.600 -0.014 0.000 1.008 125 E CA 1.695 58.088 56.400 -0.013 0.000 0.810 125 E CB -0.101 29.594 29.700 -0.008 0.000 0.739 125 E HN 0.187 nan 8.360 nan 0.000 0.456 126 K N -0.527 119.863 120.400 -0.017 0.000 2.283 126 K HA -0.046 4.274 4.320 0.000 0.000 0.202 126 K C 1.816 178.404 176.600 -0.020 0.000 1.048 126 K CA 0.785 57.061 56.287 -0.018 0.000 0.948 126 K CB 0.019 32.506 32.500 -0.021 0.000 0.742 126 K HN 0.211 nan 8.250 nan 0.000 0.458 127 L N 0.036 121.246 121.223 -0.023 0.000 2.341 127 L HA -0.037 4.303 4.340 0.000 0.000 0.214 127 L C 2.080 178.940 176.870 -0.018 0.000 1.115 127 L CA 0.534 55.361 54.840 -0.023 0.000 0.820 127 L CB -0.124 41.917 42.059 -0.030 0.000 0.944 127 L HN 0.231 nan 8.230 nan 0.000 0.452 128 E N 0.381 120.572 120.200 -0.016 0.000 2.333 128 E HA -0.253 4.097 4.350 0.000 0.000 0.200 128 E C 1.156 177.750 176.600 -0.010 0.000 1.010 128 E CA 1.310 57.702 56.400 -0.012 0.000 0.841 128 E CB 0.190 29.884 29.700 -0.011 0.000 0.757 128 E HN 0.458 nan 8.360 nan 0.000 0.508 129 D N -0.827 119.567 120.400 -0.010 0.000 2.388 129 D HA 0.032 4.672 4.640 0.000 0.000 0.208 129 D C 1.699 177.994 176.300 -0.009 0.000 1.035 129 D CA 0.206 54.201 54.000 -0.009 0.000 0.875 129 D CB 0.348 41.143 40.800 -0.009 0.000 0.984 129 D HN 0.266 nan 8.370 nan 0.000 0.508 130 L N 0.100 121.317 121.223 -0.011 0.000 2.129 130 L HA 0.099 4.439 4.340 0.000 0.000 0.200 130 L C 0.586 177.452 176.870 -0.007 0.000 1.159 130 L CA 0.617 55.451 54.840 -0.010 0.000 0.795 130 L CB -0.019 42.032 42.059 -0.014 0.000 0.951 130 L HN -0.155 nan 8.230 nan 0.000 0.463 131 D N -1.093 119.302 120.400 -0.009 0.000 2.542 131 D HA 0.269 4.909 4.640 0.000 0.000 0.252 131 D C 0.494 176.789 176.300 -0.008 0.000 1.222 131 D CA -0.296 53.700 54.000 -0.005 0.000 0.895 131 D CB 1.486 42.285 40.800 -0.002 0.000 1.207 131 D HN 0.048 nan 8.370 nan 0.000 0.558 132 L N 2.850 124.069 121.223 -0.005 0.000 2.131 132 L HA -0.111 4.229 4.340 0.000 0.000 0.210 132 L C 2.110 178.976 176.870 -0.007 0.000 1.092 132 L CA 0.714 55.550 54.840 -0.007 0.000 0.759 132 L CB -0.151 41.906 42.059 -0.003 0.000 0.903 132 L HN 0.417 nan 8.230 nan 0.000 0.435 133 V N -1.272 118.641 119.914 -0.002 0.000 2.237 133 V HA -0.265 3.855 4.120 0.000 0.000 0.245 133 V C 2.313 178.404 176.094 -0.006 0.000 1.046 133 V CA 2.038 64.339 62.300 0.002 0.000 1.007 133 V CB -0.520 31.309 31.823 0.010 0.000 0.638 133 V HN 0.362 nan 8.190 nan 0.000 0.445 134 S N -0.960 114.735 115.700 -0.008 0.000 2.584 134 S HA -0.199 4.271 4.470 0.000 0.000 0.240 134 S C 1.706 176.279 174.600 -0.045 0.000 0.975 134 S CA 1.145 59.332 58.200 -0.021 0.000 0.949 134 S CB -0.245 62.945 63.200 -0.016 0.000 0.761 134 S HN 0.652 nan 8.310 nan 0.000 0.536 135 Q N 0.928 120.706 119.800 -0.037 0.000 2.252 135 Q HA -0.043 4.297 4.340 0.000 0.000 0.195 135 Q C 1.648 177.617 176.000 -0.052 0.000 0.974 135 Q CA 0.787 56.562 55.803 -0.046 0.000 0.846 135 Q CB -0.219 28.501 28.738 -0.030 0.000 0.943 135 Q HN 0.374 nan 8.270 nan 0.000 0.516 136 D N 0.580 120.962 120.400 -0.029 0.000 2.203 136 D HA -0.221 4.419 4.640 0.000 0.000 0.199 136 D C 1.965 178.246 176.300 -0.030 0.000 0.997 136 D CA 1.070 55.059 54.000 -0.018 0.000 0.863 136 D CB -0.119 40.681 40.800 0.000 0.000 0.928 136 D HN 0.278 nan 8.370 nan 0.000 0.458 137 L N -0.413 120.780 121.223 -0.050 0.000 1.961 137 L HA -0.151 4.189 4.340 0.000 0.000 0.210 137 L C 2.241 178.927 176.870 -0.307 0.000 1.072 137 L CA 0.970 55.757 54.840 -0.088 0.000 0.749 137 L CB -0.318 41.704 42.059 -0.062 0.000 0.889 137 L HN 0.154 nan 8.230 nan 0.000 0.432 138 L N -0.019 121.010 121.223 -0.322 0.000 2.079 138 L HA -0.274 4.066 4.340 0.000 0.000 0.210 138 L C 2.532 179.254 176.870 -0.245 0.000 1.081 138 L CA 1.884 56.483 54.840 -0.402 0.000 0.752 138 L CB -0.886 41.047 42.059 -0.209 0.000 0.896 138 L HN 0.408 nan 8.230 nan 0.000 0.433 139 I N -0.348 120.147 120.570 -0.126 0.000 2.076 139 I HA -0.348 3.822 4.170 0.000 0.000 0.237 139 I C 2.754 178.859 176.117 -0.019 0.000 1.059 139 I CA 1.365 62.634 61.300 -0.052 0.000 1.317 139 I CB -0.537 37.447 38.000 -0.027 0.000 1.037 139 I HN 0.224 nan 8.210 nan 0.000 0.398 140 A N 0.439 123.264 122.820 0.009 0.000 1.909 140 A HA -0.342 3.978 4.320 0.000 0.000 0.221 140 A C 2.108 179.753 177.584 0.103 0.000 1.223 140 A CA 2.465 54.553 52.037 0.084 0.000 0.658 140 A CB -1.698 17.392 19.000 0.151 0.000 0.831 140 A HN 0.584 nan 8.150 nan 0.000 0.462 141 H N -0.930 118.007 119.070 -0.223 0.000 2.289 141 H HA -0.116 4.440 4.556 0.000 0.000 0.296 141 H C 2.620 177.826 175.328 -0.203 0.000 1.091 141 H CA 0.843 56.580 56.048 -0.517 0.000 1.274 141 H CB -0.215 29.112 29.762 -0.725 0.000 1.364 141 H HN 0.609 nan 8.280 nan 0.000 0.490 142 A N 1.302 124.146 122.820 0.040 0.000 1.884 142 A HA -0.248 4.072 4.320 0.000 0.000 0.219 142 A C 2.762 180.390 177.584 0.074 0.000 1.197 142 A CA 1.945 54.016 52.037 0.057 0.000 0.637 142 A CB -1.559 17.461 19.000 0.034 0.000 0.827 142 A HN 0.548 nan 8.150 nan 0.000 0.450 143 G N -0.978 107.857 108.800 0.059 0.000 2.513 143 G HA2 -0.327 3.633 3.960 0.000 0.000 0.219 143 G HA3 -0.327 3.633 3.960 0.000 0.000 0.219 143 G C 1.512 176.467 174.900 0.093 0.000 1.160 143 G CA 1.628 46.764 45.100 0.060 0.000 0.767 143 G HN 0.577 nan 8.290 nan 0.000 0.571 144 E N -0.676 119.603 120.200 0.132 0.000 2.122 144 E HA 0.093 4.443 4.350 0.000 0.000 0.190 144 E C 2.566 179.320 176.600 0.255 0.000 0.977 144 E CA -0.087 56.427 56.400 0.191 0.000 0.820 144 E CB -0.155 29.689 29.700 0.241 0.000 0.770 144 E HN 0.195 nan 8.360 nan 0.000 0.462 145 L N 1.140 122.503 121.223 0.233 0.000 1.970 145 L HA -0.186 4.154 4.340 0.000 0.000 0.212 145 L C 2.063 179.170 176.870 0.395 0.000 1.071 145 L CA 1.935 56.981 54.840 0.344 0.000 0.751 145 L CB -1.268 40.925 42.059 0.223 0.000 0.889 145 L HN 0.265 nan 8.230 nan 0.000 0.432 146 E N -0.573 119.777 120.200 0.251 0.000 2.097 146 E HA -0.275 4.075 4.350 0.000 0.000 0.196 146 E C 2.220 178.922 176.600 0.169 0.000 1.000 146 E CA 1.438 57.956 56.400 0.198 0.000 0.804 146 E CB -0.079 29.686 29.700 0.109 0.000 0.740 146 E HN 0.324 nan 8.360 nan 0.000 0.454 147 K N 0.529 121.009 120.400 0.133 0.000 2.009 147 K HA -0.201 4.119 4.320 0.000 0.000 0.210 147 K C 2.120 178.771 176.600 0.085 0.000 1.049 147 K CA 1.409 57.733 56.287 0.061 0.000 0.929 147 K CB -0.338 32.178 32.500 0.026 0.000 0.714 147 K HN 0.090 nan 8.250 nan 0.000 0.440 148 F N 2.307 122.305 119.950 0.079 0.000 2.120 148 F HA -0.300 4.227 4.527 0.000 0.000 0.300 148 F C 2.660 178.460 175.800 0.001 0.000 1.095 148 F CA 2.196 60.280 58.000 0.141 0.000 1.249 148 F CB -0.406 38.674 39.000 0.134 0.000 0.995 148 F HN 0.258 nan 8.300 nan 0.000 0.480 149 Q N -0.460 119.354 119.800 0.022 0.000 2.077 149 Q HA -0.325 4.015 4.340 0.000 0.000 0.206 149 Q C 2.193 178.124 176.000 -0.115 0.000 0.989 149 Q CA 2.430 58.151 55.803 -0.137 0.000 0.853 149 Q CB -0.882 27.926 28.738 0.116 0.000 0.907 149 Q HN 0.675 nan 8.270 nan 0.000 0.418 150 W N 0.595 121.776 121.300 -0.200 0.000 2.304 150 W HA -0.289 4.371 4.660 0.000 0.000 0.315 150 W C 1.548 177.961 176.519 -0.177 0.000 1.233 150 W CA 1.941 59.168 57.345 -0.197 0.000 1.261 150 W CB -0.843 28.459 29.460 -0.264 0.000 1.150 150 W HN 0.232 nan 8.180 nan 0.000 0.494 151 F N 0.389 120.084 119.950 -0.424 0.000 2.065 151 F HA -0.304 4.223 4.527 0.000 0.000 0.298 151 F C 2.503 177.994 175.800 -0.515 0.000 1.112 151 F CA 2.237 59.858 58.000 -0.632 0.000 1.212 151 F CB -1.570 37.063 39.000 -0.610 0.000 0.975 151 F HN -0.254 nan 8.300 nan 0.000 0.476 152 V N 0.236 119.884 119.914 -0.444 0.000 2.231 152 V HA -0.360 3.760 4.120 0.000 0.000 0.248 152 V C 2.460 178.454 176.094 -0.165 0.000 1.054 152 V CA 2.324 64.392 62.300 -0.387 0.000 1.015 152 V CB -0.822 30.763 31.823 -0.397 0.000 0.638 152 V HN 0.256 nan 8.190 nan 0.000 0.444 153 R N 0.239 120.652 120.500 -0.145 0.000 2.083 153 R HA -0.162 4.178 4.340 0.000 0.000 0.237 153 R C 2.403 178.648 176.300 -0.091 0.000 1.137 153 R CA 1.545 57.603 56.100 -0.070 0.000 0.951 153 R CB -0.776 29.518 30.300 -0.010 0.000 0.851 153 R HN 0.552 nan 8.270 nan 0.000 0.434 154 A N 0.496 123.170 122.820 -0.244 0.000 2.139 154 A HA -0.197 4.123 4.320 0.000 0.000 0.221 154 A C 1.297 178.768 177.584 -0.189 0.000 1.159 154 A CA 1.536 53.399 52.037 -0.290 0.000 0.662 154 A CB -0.593 18.035 19.000 -0.621 0.000 0.796 154 A HN 0.366 nan 8.150 nan 0.000 0.463 155 H N -1.186 117.770 119.070 -0.190 0.000 2.551 155 H HA 0.262 4.819 4.556 0.000 0.000 0.266 155 H C 1.278 176.560 175.328 -0.076 0.000 0.977 155 H CA 1.000 56.972 56.048 -0.126 0.000 1.163 155 H CB 0.097 29.785 29.762 -0.123 0.000 1.381 155 H HN 0.453 nan 8.280 nan 0.000 0.581 156 L N -0.679 120.561 121.223 0.029 0.000 2.731 156 L HA 0.206 4.546 4.340 0.000 0.000 0.240 156 L C 0.546 177.418 176.870 0.004 0.000 1.120 156 L CA -0.033 54.820 54.840 0.021 0.000 0.913 156 L CB 0.469 42.543 42.059 0.026 0.000 1.213 156 L HN 0.122 nan 8.230 nan 0.000 0.515 157 E N 0.199 120.393 120.200 -0.011 0.000 2.391 157 E HA 0.158 4.508 4.350 0.000 0.000 0.255 157 E C 0.047 176.643 176.600 -0.006 0.000 1.187 157 E CA -0.054 56.343 56.400 -0.004 0.000 0.941 157 E CB 1.272 30.972 29.700 -0.001 0.000 1.010 157 E HN 0.010 nan 8.360 nan 0.000 0.458 158 S N -0.649 115.052 115.700 0.002 0.000 2.638 158 S HA 0.403 4.873 4.470 0.000 0.000 0.256 158 S C 0.774 175.374 174.600 0.001 0.000 1.089 158 S CA 0.225 58.426 58.200 0.001 0.000 1.020 158 S CB 0.691 63.894 63.200 0.006 0.000 1.252 158 S HN 0.520 nan 8.310 nan 0.000 0.542 159 A N -0.589 122.233 122.820 0.003 0.000 2.239 159 A HA 0.528 4.848 4.320 0.000 0.000 0.209 159 A C 0.916 178.505 177.584 0.009 0.000 1.171 159 A CA 0.959 52.998 52.037 0.004 0.000 0.768 159 A CB -1.196 17.806 19.000 0.003 0.000 0.790 159 A HN 1.260 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