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_G 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 -0.055 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 0.005 119.956 119.950 0.001 0.000 2.362 4 F HA 0.979 5.506 4.527 0.000 0.000 0.340 4 F C 0.276 176.077 175.800 0.001 0.000 1.088 4 F CA -0.527 57.474 58.000 0.001 0.000 1.096 4 F CB 0.560 39.561 39.000 0.002 0.000 1.486 4 F HN 0.187 nan 8.300 nan 0.000 0.500 5 T N -0.166 114.635 114.554 0.412 0.000 2.886 5 T HA 0.364 4.714 4.350 0.000 0.000 0.341 5 T C -1.452 173.373 174.700 0.207 0.000 1.839 5 T CA -0.813 61.431 62.100 0.241 0.000 1.052 5 T CB 0.489 69.399 68.868 0.070 0.000 1.715 5 T HN 0.652 nan 8.240 nan 0.000 0.504 6 I N 3.929 124.588 120.570 0.149 0.000 2.821 6 I HA 0.179 4.349 4.170 0.000 0.000 0.294 6 I C -1.915 174.239 176.117 0.063 0.000 1.210 6 I CA -1.061 60.294 61.300 0.092 0.000 1.430 6 I CB 0.218 38.258 38.000 0.066 0.000 1.356 6 I HN 0.401 nan 8.210 nan 0.000 0.563 7 P HA 0.206 nan 4.420 nan 0.000 0.263 7 P C 0.653 177.967 177.300 0.024 0.000 1.345 7 P CA 0.453 63.573 63.100 0.033 0.000 1.119 7 P CB 0.196 31.910 31.700 0.022 0.000 1.363 8 G N 1.940 110.755 108.800 0.024 0.000 2.870 8 G HA2 -0.087 3.874 3.960 0.000 0.000 0.216 8 G HA3 -0.087 3.874 3.960 0.000 0.000 0.216 8 G C -0.450 174.459 174.900 0.015 0.000 0.973 8 G CA -0.525 44.585 45.100 0.017 0.000 0.807 8 G HN 0.389 nan 8.290 nan 0.000 0.573 9 L N 2.586 123.821 121.223 0.019 0.000 2.362 9 L HA 0.582 4.922 4.340 0.000 0.000 0.275 9 L C 0.710 177.587 176.870 0.011 0.000 0.998 9 L CA -0.907 53.942 54.840 0.014 0.000 0.820 9 L CB 2.109 44.179 42.059 0.017 0.000 1.270 9 L HN 0.309 nan 8.230 nan 0.000 0.415 10 S N -0.264 115.439 115.700 0.005 0.000 2.533 10 S HA 0.038 4.508 4.470 0.000 0.000 0.282 10 S C 0.462 175.060 174.600 -0.003 0.000 1.304 10 S CA -0.680 57.521 58.200 0.001 0.000 1.063 10 S CB 0.960 64.159 63.200 -0.002 0.000 0.881 10 S HN 0.609 nan 8.310 nan 0.000 0.493 11 D N 1.151 121.547 120.400 -0.005 0.000 2.362 11 D HA -0.125 4.515 4.640 0.000 0.000 0.215 11 D C 1.671 177.959 176.300 -0.021 0.000 0.978 11 D CA 1.101 55.092 54.000 -0.015 0.000 0.921 11 D CB 0.118 40.907 40.800 -0.018 0.000 0.895 11 D HN 0.532 nan 8.370 nan 0.000 0.494 12 K N 0.945 121.335 120.400 -0.016 0.000 2.121 12 K HA 0.015 4.335 4.320 0.000 0.000 0.203 12 K C 1.665 178.254 176.600 -0.017 0.000 1.041 12 K CA 0.677 56.954 56.287 -0.018 0.000 0.969 12 K CB 0.093 32.584 32.500 -0.015 0.000 0.799 12 K HN -0.026 nan 8.250 nan 0.000 0.456 13 K N 0.729 121.122 120.400 -0.013 0.000 2.032 13 K HA -0.117 4.203 4.320 0.000 0.000 0.209 13 K C 2.218 178.810 176.600 -0.013 0.000 1.048 13 K CA 1.474 57.754 56.287 -0.012 0.000 0.927 13 K CB -0.212 32.284 32.500 -0.007 0.000 0.712 13 K HN 0.209 nan 8.250 nan 0.000 0.441 14 A N 0.908 123.722 122.820 -0.011 0.000 1.873 14 A HA -0.245 4.075 4.320 0.000 0.000 0.218 14 A C 2.237 179.808 177.584 -0.022 0.000 1.193 14 A CA 2.309 54.339 52.037 -0.012 0.000 0.629 14 A CB -0.945 18.049 19.000 -0.010 0.000 0.826 14 A HN 0.300 nan 8.150 nan 0.000 0.447 15 S N -0.808 114.874 115.700 -0.029 0.000 2.419 15 S HA -0.164 4.306 4.470 0.000 0.000 0.233 15 S C 1.595 176.177 174.600 -0.031 0.000 1.016 15 S CA 1.593 59.772 58.200 -0.036 0.000 0.974 15 S CB -0.525 62.652 63.200 -0.039 0.000 0.786 15 S HN 0.543 nan 8.310 nan 0.000 0.492 16 D N 0.361 120.745 120.400 -0.027 0.000 2.183 16 D HA 0.001 4.641 4.640 0.000 0.000 0.203 16 D C 1.938 178.221 176.300 -0.028 0.000 0.969 16 D CA 0.655 54.639 54.000 -0.027 0.000 0.842 16 D CB -0.180 40.606 40.800 -0.024 0.000 0.957 16 D HN 0.271 nan 8.370 nan 0.000 0.484 17 V N 1.031 120.930 119.914 -0.024 0.000 2.323 17 V HA -0.184 3.936 4.120 0.000 0.000 0.244 17 V C 2.486 178.564 176.094 -0.027 0.000 1.041 17 V CA 1.583 63.868 62.300 -0.024 0.000 1.025 17 V CB -0.775 31.038 31.823 -0.017 0.000 0.656 17 V HN 0.162 nan 8.190 nan 0.000 0.451 18 A N -0.006 122.799 122.820 -0.025 0.000 1.869 18 A HA -0.345 3.975 4.320 0.000 0.000 0.218 18 A C 2.079 179.643 177.584 -0.033 0.000 1.203 18 A CA 2.317 54.339 52.037 -0.026 0.000 0.638 18 A CB -0.960 18.022 19.000 -0.030 0.000 0.831 18 A HN 0.534 nan 8.150 nan 0.000 0.450 19 D N -0.439 119.939 120.400 -0.037 0.000 2.172 19 D HA -0.170 4.470 4.640 0.000 0.000 0.196 19 D C 1.919 178.189 176.300 -0.050 0.000 0.999 19 D CA 1.332 55.307 54.000 -0.043 0.000 0.856 19 D CB -0.197 40.579 40.800 -0.041 0.000 0.934 19 D HN 0.468 nan 8.370 nan 0.000 0.453 20 L N 0.224 121.418 121.223 -0.048 0.000 2.027 20 L HA -0.143 4.197 4.340 0.000 0.000 0.206 20 L C 2.612 179.440 176.870 -0.070 0.000 1.074 20 L CA 0.639 55.445 54.840 -0.057 0.000 0.745 20 L CB -0.201 41.828 42.059 -0.050 0.000 0.898 20 L HN 0.049 nan 8.230 nan 0.000 0.433 21 L N -1.078 120.110 121.223 -0.059 0.000 2.027 21 L HA -0.224 4.116 4.340 0.000 0.000 0.206 21 L C 2.583 179.411 176.870 -0.069 0.000 1.074 21 L CA 0.899 55.701 54.840 -0.063 0.000 0.745 21 L CB -0.705 41.338 42.059 -0.028 0.000 0.898 21 L HN 0.281 nan 8.230 nan 0.000 0.433 22 Q N 1.115 120.885 119.800 -0.050 0.000 2.217 22 Q HA -0.281 4.059 4.340 0.000 0.000 0.209 22 Q C 2.034 177.992 176.000 -0.070 0.000 0.988 22 Q CA 1.973 57.749 55.803 -0.046 0.000 0.878 22 Q CB -0.216 28.498 28.738 -0.040 0.000 0.909 22 Q HN 0.376 nan 8.270 nan 0.000 0.424 23 K N -0.942 119.403 120.400 -0.091 0.000 2.031 23 K HA -0.187 4.133 4.320 0.000 0.000 0.205 23 K C 2.143 178.653 176.600 -0.150 0.000 1.049 23 K CA 1.240 57.457 56.287 -0.117 0.000 0.939 23 K CB -0.121 32.309 32.500 -0.116 0.000 0.717 23 K HN 0.161 nan 8.250 nan 0.000 0.438 24 Q N 1.328 121.012 119.800 -0.192 0.000 2.077 24 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 24 Q C 2.043 177.753 176.000 -0.484 0.000 0.989 24 Q CA 1.882 57.463 55.803 -0.371 0.000 0.853 24 Q CB -0.393 28.120 28.738 -0.375 0.000 0.907 24 Q HN 0.444 nan 8.270 nan 0.000 0.418 25 L N -0.543 120.535 121.223 -0.241 0.000 1.990 25 L HA -0.257 4.083 4.340 0.000 0.000 0.213 25 L C 2.124 178.991 176.870 -0.004 0.000 1.072 25 L CA 2.114 56.911 54.840 -0.070 0.000 0.755 25 L CB -0.520 41.549 42.059 0.017 0.000 0.889 25 L HN 0.188 nan 8.230 nan 0.000 0.432 26 S N -0.894 114.791 115.700 -0.024 0.000 2.399 26 S HA -0.190 4.280 4.470 0.000 0.000 0.231 26 S C 1.764 176.409 174.600 0.075 0.000 1.022 26 S CA 1.663 59.873 58.200 0.017 0.000 0.983 26 S CB -0.491 62.692 63.200 -0.029 0.000 0.803 26 S HN 0.599 nan 8.310 nan 0.000 0.480 27 T N 1.211 115.788 114.554 0.038 0.000 2.708 27 T HA -0.104 4.246 4.350 0.000 0.000 0.266 27 T C 1.451 176.283 174.700 0.220 0.000 1.037 27 T CA 1.355 63.580 62.100 0.208 0.000 1.146 27 T CB -0.520 68.408 68.868 0.100 0.000 0.865 27 T HN 0.535 nan 8.240 nan 0.000 0.435 28 Y N 1.733 122.105 120.300 0.121 0.000 2.114 28 Y HA -0.165 4.385 4.550 0.000 0.000 0.284 28 Y C 2.868 178.822 175.900 0.089 0.000 1.143 28 Y CA 0.399 58.564 58.100 0.108 0.000 1.135 28 Y CB -0.284 38.273 38.460 0.161 0.000 0.980 28 Y HN 0.161 nan 8.280 nan 0.000 0.499 29 N N 0.550 119.399 118.700 0.249 0.000 2.137 29 N HA -0.224 4.516 4.740 0.000 0.000 0.190 29 N C 1.333 176.701 175.510 -0.237 0.000 1.017 29 N CA 1.898 54.941 53.050 -0.011 0.000 0.859 29 N CB -0.630 37.895 38.487 0.063 0.000 1.002 29 N HN 0.467 nan 8.380 nan 0.000 0.428 30 D N 0.340 120.733 120.400 -0.013 0.000 2.077 30 D HA -0.104 4.536 4.640 0.000 0.000 0.196 30 D C 2.072 178.304 176.300 -0.113 0.000 0.986 30 D CA 0.470 54.467 54.000 -0.005 0.000 0.829 30 D CB -0.183 40.749 40.800 0.220 0.000 0.983 30 D HN 0.029 nan 8.370 nan 0.000 0.453 31 L N 0.742 121.925 121.223 -0.066 0.000 1.965 31 L HA -0.270 4.070 4.340 0.000 0.000 0.226 31 L C 2.384 179.189 176.870 -0.108 0.000 1.083 31 L CA 2.873 57.644 54.840 -0.115 0.000 0.790 31 L CB -1.540 40.475 42.059 -0.072 0.000 0.898 31 L HN 0.447 nan 8.230 nan 0.000 0.439 32 H N -1.532 117.501 119.070 -0.062 0.000 2.457 32 H HA -0.146 4.410 4.556 0.000 0.000 0.297 32 H C 1.970 177.234 175.328 -0.107 0.000 1.092 32 H CA 2.046 58.029 56.048 -0.109 0.000 1.309 32 H CB -0.790 28.915 29.762 -0.097 0.000 1.382 32 H HN 0.464 nan 8.280 nan 0.000 0.535 33 L N -0.078 120.877 121.223 -0.446 0.000 2.109 33 L HA -0.097 4.243 4.340 0.000 0.000 0.207 33 L C 2.188 178.994 176.870 -0.107 0.000 1.086 33 L CA 1.525 56.232 54.840 -0.222 0.000 0.760 33 L CB -0.294 41.618 42.059 -0.244 0.000 0.910 33 L HN 0.424 nan 8.230 nan 0.000 0.437 34 T N -0.046 114.421 114.554 -0.147 0.000 2.777 34 T HA -0.126 4.224 4.350 0.000 0.000 0.266 34 T C 1.955 176.532 174.700 -0.205 0.000 1.040 34 T CA 0.676 62.679 62.100 -0.161 0.000 1.141 34 T CB -0.049 68.682 68.868 -0.229 0.000 0.868 34 T HN 0.041 nan 8.240 nan 0.000 0.444 35 L N 1.110 122.215 121.223 -0.197 0.000 1.990 35 L HA -0.123 4.217 4.340 0.000 0.000 0.213 35 L C 2.486 179.185 176.870 -0.284 0.000 1.072 35 L CA 1.919 56.634 54.840 -0.209 0.000 0.755 35 L CB -1.073 40.874 42.059 -0.186 0.000 0.889 35 L HN 0.189 nan 8.230 nan 0.000 0.432 36 K N -1.125 119.060 120.400 -0.358 0.000 2.147 36 K HA -0.220 4.100 4.320 0.000 0.000 0.205 36 K C 2.144 178.206 176.600 -0.897 0.000 1.049 36 K CA 1.091 56.948 56.287 -0.716 0.000 0.936 36 K CB -0.249 31.809 32.500 -0.737 0.000 0.722 36 K HN 0.334 nan 8.250 nan 0.000 0.446 37 H N -0.415 118.396 119.070 -0.431 0.000 2.319 37 H HA -0.107 4.449 4.556 0.000 0.000 0.299 37 H C 1.791 177.105 175.328 -0.023 0.000 1.092 37 H CA 2.151 58.193 56.048 -0.011 0.000 1.302 37 H CB -0.290 29.515 29.762 0.072 0.000 1.373 37 H HN 0.058 nan 8.280 nan 0.000 0.497 38 V N -0.462 119.319 119.914 -0.222 0.000 2.548 38 V HA -0.158 3.962 4.120 0.000 0.000 0.249 38 V C 2.309 178.271 176.094 -0.220 0.000 1.055 38 V CA 2.370 64.440 62.300 -0.383 0.000 1.065 38 V CB -0.891 30.681 31.823 -0.418 0.000 0.681 38 V HN 0.626 nan 8.190 nan 0.000 0.462 39 H N -0.788 118.083 119.070 -0.331 0.000 2.466 39 H HA -0.189 4.367 4.556 0.000 0.000 0.297 39 H C 1.775 177.123 175.328 0.033 0.000 1.113 39 H CA 2.706 58.595 56.048 -0.264 0.000 1.273 39 H CB -0.189 29.237 29.762 -0.561 0.000 1.371 39 H HN 0.648 nan 8.280 nan 0.000 0.528 40 W N -0.089 121.202 121.300 -0.014 0.000 2.630 40 W HA 0.159 4.819 4.660 0.000 0.000 0.275 40 W C 1.073 177.534 176.519 -0.097 0.000 1.192 40 W CA 0.084 57.389 57.345 -0.067 0.000 1.410 40 W CB -0.480 28.950 29.460 -0.051 0.000 1.075 40 W HN 0.232 nan 8.180 nan 0.000 0.581 41 N N 0.847 119.588 118.700 0.068 0.000 2.313 41 N HA 0.056 4.796 4.740 0.000 0.000 0.207 41 N C 0.030 175.598 175.510 0.097 0.000 1.141 41 N CA 0.284 53.355 53.050 0.036 0.000 0.830 41 N CB 0.792 39.287 38.487 0.013 0.000 1.008 41 N HN -0.189 nan 8.380 nan 0.000 0.481 42 V N 1.467 121.424 119.914 0.072 0.000 2.607 42 V HA 0.380 4.500 4.120 0.000 0.000 0.289 42 V C 0.434 176.591 176.094 0.105 0.000 1.053 42 V CA -0.623 61.798 62.300 0.201 0.000 0.996 42 V CB 1.558 33.531 31.823 0.249 0.000 0.995 42 V HN 0.086 nan 8.190 nan 0.000 0.476 43 V N 1.276 121.249 119.914 0.097 0.000 3.048 43 V HA 1.119 5.239 4.120 0.000 0.000 0.303 43 V C -0.273 175.845 176.094 0.039 0.000 1.214 43 V CA 0.219 62.473 62.300 -0.077 0.000 0.984 43 V CB 1.409 33.156 31.823 -0.126 0.000 1.054 43 V HN 1.422 nan 8.190 nan 0.000 0.430 44 G N 2.930 111.747 108.800 0.029 0.000 2.333 44 G HA2 0.514 4.474 3.960 0.000 0.000 0.288 44 G HA3 0.514 4.474 3.960 0.000 0.000 0.288 44 G C -2.926 172.025 174.900 0.086 0.000 1.286 44 G CA 0.267 45.407 45.100 0.067 0.000 0.865 44 G HN 0.579 nan 8.290 nan 0.000 0.506 45 P HA 0.111 nan 4.420 nan 0.000 0.217 45 P C 0.806 178.164 177.300 0.097 0.000 1.154 45 P CA 0.987 64.129 63.100 0.070 0.000 0.841 45 P CB 0.112 31.839 31.700 0.045 0.000 0.790 46 N N -0.228 118.535 118.700 0.105 0.000 2.558 46 N HA 0.006 4.746 4.740 0.000 0.000 0.281 46 N C 0.789 176.379 175.510 0.133 0.000 1.219 46 N CA -0.430 52.677 53.050 0.096 0.000 0.942 46 N CB -0.716 37.815 38.487 0.073 0.000 1.241 46 N HN 0.033 nan 8.380 nan 0.000 0.511 47 F N 2.028 121.989 119.950 0.017 0.000 2.000 47 F HA -0.189 4.338 4.527 0.000 0.000 0.296 47 F C 1.886 177.706 175.800 0.033 0.000 1.159 47 F CA 1.251 59.259 58.000 0.012 0.000 1.183 47 F CB -0.347 38.639 39.000 -0.023 0.000 0.959 47 F HN -0.022 nan 8.300 nan 0.000 0.490 48 I N 1.389 121.614 120.570 -0.574 0.000 2.113 48 I HA -0.356 3.814 4.170 0.000 0.000 0.242 48 I C 2.799 178.735 176.117 -0.302 0.000 1.057 48 I CA 1.895 62.840 61.300 -0.592 0.000 1.314 48 I CB -2.160 35.698 38.000 -0.236 0.000 1.022 48 I HN 0.456 nan 8.210 nan 0.000 0.408 49 G N 0.592 109.302 108.800 -0.150 0.000 2.766 49 G HA2 -0.315 3.645 3.960 0.000 0.000 0.222 49 G HA3 -0.315 3.645 3.960 0.000 0.000 0.222 49 G C 1.773 176.604 174.900 -0.115 0.000 1.225 49 G CA 1.929 46.977 45.100 -0.086 0.000 0.784 49 G HN 0.321 nan 8.290 nan 0.000 0.631 50 V N 0.633 120.483 119.914 -0.107 0.000 2.237 50 V HA -0.194 3.926 4.120 0.000 0.000 0.245 50 V C 2.373 178.400 176.094 -0.111 0.000 1.046 50 V CA 2.526 64.740 62.300 -0.143 0.000 1.007 50 V CB -0.956 30.804 31.823 -0.106 0.000 0.638 50 V HN 0.661 nan 8.190 nan 0.000 0.445 51 H N 0.642 119.558 119.070 -0.256 0.000 2.297 51 H HA -0.288 4.268 4.556 0.000 0.000 0.289 51 H C 2.269 177.567 175.328 -0.050 0.000 1.105 51 H CA 2.720 58.629 56.048 -0.231 0.000 1.219 51 H CB -0.136 29.188 29.762 -0.730 0.000 1.351 51 H HN 0.523 nan 8.280 nan 0.000 0.481 52 E N -0.770 119.310 120.200 -0.201 0.000 2.152 52 E HA -0.115 4.235 4.350 0.000 0.000 0.192 52 E C 2.316 178.805 176.600 -0.184 0.000 0.983 52 E CA 0.700 56.981 56.400 -0.198 0.000 0.818 52 E CB -0.093 29.534 29.700 -0.122 0.000 0.758 52 E HN 0.594 nan 8.360 nan 0.000 0.467 53 M N 0.434 119.931 119.600 -0.171 0.000 2.358 53 M HA -0.147 4.333 4.480 0.000 0.000 0.264 53 M C 1.522 177.773 176.300 -0.082 0.000 1.064 53 M CA 1.345 56.540 55.300 -0.175 0.000 1.093 53 M CB 0.067 32.522 32.600 -0.241 0.000 1.401 53 M HN 0.109 nan 8.290 nan 0.000 0.440 54 I N -0.418 120.092 120.570 -0.101 0.000 2.400 54 I HA -0.223 3.947 4.170 0.000 0.000 0.248 54 I C 1.900 177.855 176.117 -0.270 0.000 1.109 54 I CA 0.609 61.844 61.300 -0.108 0.000 1.425 54 I CB -0.778 37.146 38.000 -0.126 0.000 1.094 54 I HN 0.216 nan 8.210 nan 0.000 0.425 55 D N 1.483 121.649 120.400 -0.390 0.000 2.160 55 D HA -0.194 4.446 4.640 0.000 0.000 0.189 55 D C -0.356 175.768 176.300 -0.294 0.000 1.003 55 D CA 2.000 55.741 54.000 -0.432 0.000 0.846 55 D CB -1.544 39.015 40.800 -0.401 0.000 0.949 55 D HN 0.212 nan 8.370 nan 0.000 0.446 56 P HA -0.149 nan 4.420 nan 0.000 0.215 56 P C 1.411 178.594 177.300 -0.195 0.000 1.157 56 P CA 1.760 64.761 63.100 -0.165 0.000 0.874 56 P CB -0.043 31.600 31.700 -0.095 0.000 0.790 57 Q N -0.347 119.323 119.800 -0.217 0.000 2.226 57 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 57 Q C 1.738 177.527 176.000 -0.352 0.000 0.975 57 Q CA 1.467 57.057 55.803 -0.355 0.000 0.866 57 Q CB -1.070 27.148 28.738 -0.867 0.000 0.915 57 Q HN 0.031 nan 8.270 nan 0.000 0.440 58 V N 0.324 120.043 119.914 -0.325 0.000 2.256 58 V HA -0.138 3.982 4.120 0.000 0.000 0.240 58 V C 2.052 177.965 176.094 -0.302 0.000 1.036 58 V CA 1.783 63.908 62.300 -0.291 0.000 1.008 58 V CB -0.533 31.099 31.823 -0.319 0.000 0.648 58 V HN 0.340 nan 8.190 nan 0.000 0.453 59 E N -0.161 119.865 120.200 -0.290 0.000 2.396 59 E HA -0.210 4.140 4.350 0.000 0.000 0.200 59 E C 1.852 178.258 176.600 -0.324 0.000 1.023 59 E CA 0.964 57.198 56.400 -0.277 0.000 0.857 59 E CB -0.030 29.535 29.700 -0.224 0.000 0.775 59 E HN 0.383 nan 8.360 nan 0.000 0.525 60 L N -0.633 120.373 121.223 -0.361 0.000 2.221 60 L HA -0.024 4.317 4.340 0.000 0.000 0.202 60 L C 2.137 178.580 176.870 -0.710 0.000 1.074 60 L CA 0.886 55.419 54.840 -0.512 0.000 0.795 60 L CB -0.311 41.513 42.059 -0.391 0.000 0.960 60 L HN -0.167 nan 8.230 nan 0.000 0.458 61 V N 0.301 119.950 119.914 -0.441 0.000 2.427 61 V HA -0.206 3.914 4.120 0.000 0.000 0.248 61 V C 2.741 178.640 176.094 -0.326 0.000 1.051 61 V CA 1.864 63.967 62.300 -0.329 0.000 1.048 61 V CB -0.748 30.976 31.823 -0.166 0.000 0.666 61 V HN 0.465 nan 8.190 nan 0.000 0.456 62 R N 0.273 120.543 120.500 -0.383 0.000 2.152 62 R HA -0.119 4.221 4.340 0.000 0.000 0.232 62 R C 2.241 178.364 176.300 -0.295 0.000 1.117 62 R CA 1.381 57.228 56.100 -0.422 0.000 0.981 62 R CB -0.503 29.465 30.300 -0.552 0.000 0.870 62 R HN 0.565 nan 8.270 nan 0.000 0.451 63 G N -0.527 108.034 108.800 -0.399 0.000 2.408 63 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 63 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 63 G C 0.755 175.462 174.900 -0.322 0.000 1.150 63 G CA 0.344 45.209 45.100 -0.392 0.000 0.776 63 G HN 0.322 nan 8.290 nan 0.000 0.542 64 Y N 1.106 121.220 120.300 -0.310 0.000 2.561 64 Y HA 0.331 4.881 4.550 0.000 0.000 0.291 64 Y C 2.769 178.696 175.900 0.044 0.000 1.141 64 Y CA -0.299 57.608 58.100 -0.321 0.000 1.303 64 Y CB -0.410 37.518 38.460 -0.886 0.000 1.015 64 Y HN 0.268 nan 8.280 nan 0.000 0.547 65 A N 0.234 123.149 122.820 0.158 0.000 1.832 65 A HA -0.195 4.125 4.320 0.000 0.000 0.214 65 A C 1.967 179.650 177.584 0.166 0.000 1.204 65 A CA 1.775 53.959 52.037 0.245 0.000 0.606 65 A CB -1.019 18.083 19.000 0.170 0.000 0.849 65 A HN 0.352 nan 8.150 nan 0.000 0.445 66 D N -0.608 119.836 120.400 0.075 0.000 2.149 66 D HA -0.214 4.426 4.640 0.000 0.000 0.194 66 D C 1.880 178.235 176.300 0.093 0.000 1.001 66 D CA 1.875 55.910 54.000 0.059 0.000 0.849 66 D CB -0.159 40.647 40.800 0.009 0.000 0.939 66 D HN 0.611 nan 8.370 nan 0.000 0.449 67 E N -0.786 119.487 120.200 0.121 0.000 2.038 67 E HA -0.173 4.177 4.350 0.000 0.000 0.195 67 E C 2.241 178.955 176.600 0.191 0.000 1.000 67 E CA 1.288 57.789 56.400 0.167 0.000 0.803 67 E CB 0.052 29.901 29.700 0.248 0.000 0.750 67 E HN 0.165 nan 8.360 nan 0.000 0.448 68 V N 1.100 121.167 119.914 0.255 0.000 2.237 68 V HA -0.290 3.830 4.120 0.000 0.000 0.245 68 V C 2.339 178.510 176.094 0.128 0.000 1.046 68 V CA 1.894 64.318 62.300 0.206 0.000 1.007 68 V CB -0.895 31.081 31.823 0.255 0.000 0.638 68 V HN 0.383 nan 8.190 nan 0.000 0.445 69 A N -0.184 122.711 122.820 0.125 0.000 1.859 69 A HA -0.304 4.016 4.320 0.000 0.000 0.217 69 A C 2.121 179.751 177.584 0.077 0.000 1.198 69 A CA 2.183 54.272 52.037 0.087 0.000 0.629 69 A CB -0.759 18.292 19.000 0.085 0.000 0.830 69 A HN 0.632 nan 8.150 nan 0.000 0.446 70 E N -1.205 119.042 120.200 0.079 0.000 2.333 70 E HA -0.252 4.098 4.350 0.000 0.000 0.200 70 E C 2.134 178.778 176.600 0.073 0.000 1.010 70 E CA 1.243 57.685 56.400 0.070 0.000 0.841 70 E CB -0.111 29.626 29.700 0.062 0.000 0.757 70 E HN 0.518 nan 8.360 nan 0.000 0.508 71 R N 1.131 121.678 120.500 0.078 0.000 2.080 71 R HA -0.015 4.325 4.340 0.000 0.000 0.222 71 R C 1.964 178.302 176.300 0.063 0.000 1.107 71 R CA 0.918 57.060 56.100 0.071 0.000 0.980 71 R CB -0.342 30.000 30.300 0.070 0.000 0.879 71 R HN 0.099 nan 8.270 nan 0.000 0.439 72 I N 0.734 121.337 120.570 0.055 0.000 2.127 72 I HA -0.278 3.892 4.170 0.000 0.000 0.241 72 I C 2.332 178.478 176.117 0.048 0.000 1.075 72 I CA 1.571 62.894 61.300 0.038 0.000 1.334 72 I CB -0.619 37.397 38.000 0.027 0.000 1.040 72 I HN 0.315 nan 8.210 nan 0.000 0.405 73 A N 0.540 123.397 122.820 0.063 0.000 1.917 73 A HA -0.255 4.065 4.320 0.000 0.000 0.219 73 A C 2.356 180.034 177.584 0.157 0.000 1.182 73 A CA 2.686 54.776 52.037 0.088 0.000 0.633 73 A CB -1.260 17.795 19.000 0.092 0.000 0.819 73 A HN 0.464 nan 8.150 nan 0.000 0.448 74 T N 0.399 115.039 114.554 0.144 0.000 2.759 74 T HA -0.112 4.238 4.350 0.000 0.000 0.269 74 T C 1.735 176.579 174.700 0.241 0.000 1.042 74 T CA 1.460 63.670 62.100 0.184 0.000 1.140 74 T CB -0.359 68.574 68.868 0.108 0.000 0.864 74 T HN 0.396 nan 8.240 nan 0.000 0.455 75 L N -0.183 121.118 121.223 0.131 0.000 2.141 75 L HA 0.094 4.434 4.340 0.000 0.000 0.209 75 L C 2.359 179.228 176.870 -0.001 0.000 1.094 75 L CA 1.268 56.156 54.840 0.080 0.000 0.763 75 L CB -0.354 41.721 42.059 0.028 0.000 0.908 75 L HN 0.602 nan 8.230 nan 0.000 0.437 76 G N -1.829 106.918 108.800 -0.087 0.000 2.905 76 G HA2 -0.193 3.767 3.960 0.000 0.000 0.196 76 G HA3 -0.193 3.767 3.960 0.000 0.000 0.196 76 G C 0.503 175.248 174.900 -0.259 0.000 1.044 76 G CA -0.005 44.855 45.100 -0.401 0.000 0.778 76 G HN 0.326 nan 8.290 nan 0.000 0.474 77 K N 0.564 120.885 120.400 -0.130 0.000 2.136 77 K HA 0.794 5.114 4.320 0.000 0.000 0.237 77 K C 0.517 177.085 176.600 -0.053 0.000 1.048 77 K CA 0.660 56.894 56.287 -0.088 0.000 0.880 77 K CB 0.371 32.836 32.500 -0.058 0.000 1.105 77 K HN 1.312 nan 8.250 nan 0.000 0.507 78 S N 1.435 117.114 115.700 -0.036 0.000 2.566 78 S HA 0.541 5.011 4.470 0.000 0.000 0.324 78 S C -2.585 172.014 174.600 -0.002 0.000 1.081 78 S CA -1.589 56.604 58.200 -0.012 0.000 1.105 78 S CB 0.603 63.796 63.200 -0.012 0.000 0.981 78 S HN 0.526 nan 8.310 nan 0.000 0.464 79 P HA 0.189 nan 4.420 nan 0.000 0.267 79 P C -0.971 176.339 177.300 0.016 0.000 1.200 79 P CA -0.036 63.074 63.100 0.018 0.000 0.772 79 P CB 0.352 32.072 31.700 0.034 0.000 0.855 80 K N 1.277 121.686 120.400 0.014 0.000 2.502 80 K HA 0.559 4.879 4.320 0.000 0.000 0.254 80 K C -0.041 176.573 176.600 0.024 0.000 0.947 80 K CA -0.457 55.838 56.287 0.014 0.000 0.834 80 K CB 1.429 33.930 32.500 0.001 0.000 1.112 80 K HN 0.635 nan 8.250 nan 0.000 0.427 81 G N 2.213 111.033 108.800 0.034 0.000 4.803 81 G HA2 0.058 4.018 3.960 0.000 0.000 0.266 81 G HA3 0.058 4.018 3.960 0.000 0.000 0.266 81 G C -0.024 174.905 174.900 0.048 0.000 1.111 81 G CA -0.304 44.825 45.100 0.048 0.000 0.874 81 G HN 0.551 nan 8.290 nan 0.000 0.555 82 T N -2.179 112.396 114.554 0.035 0.000 2.902 82 T HA 0.472 4.822 4.350 0.000 0.000 0.280 82 T C -1.506 173.213 174.700 0.032 0.000 0.992 82 T CA -1.635 60.485 62.100 0.034 0.000 1.015 82 T CB 2.414 71.297 68.868 0.025 0.000 1.044 82 T HN -0.169 nan 8.240 nan 0.000 0.520 83 P HA -0.068 nan 4.420 nan 0.000 0.217 83 P C 1.684 178.998 177.300 0.023 0.000 1.148 83 P CA 1.303 64.422 63.100 0.031 0.000 0.834 83 P CB -0.333 31.387 31.700 0.033 0.000 0.783 84 G N 0.326 109.137 108.800 0.018 0.000 2.556 84 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 84 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 84 G C 1.700 176.601 174.900 0.002 0.000 1.258 84 G CA 1.127 46.233 45.100 0.009 0.000 0.811 84 G HN 0.287 nan 8.290 nan 0.000 0.557 85 A N 0.690 123.511 122.820 0.001 0.000 1.954 85 A HA -0.234 4.086 4.320 0.000 0.000 0.222 85 A C 2.401 179.976 177.584 -0.015 0.000 1.199 85 A CA 2.084 54.116 52.037 -0.008 0.000 0.657 85 A CB -0.584 18.416 19.000 -0.001 0.000 0.823 85 A HN 0.632 nan 8.150 nan 0.000 0.463 86 I N -1.240 119.331 120.570 0.000 0.000 2.113 86 I HA -0.211 3.959 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 2.181 63.482 61.300 0.002 0.000 1.332 86 I CB -0.183 37.835 38.000 0.029 0.000 1.044 86 I HN 0.328 nan 8.210 nan 0.000 0.402 87 I N 1.398 121.969 120.570 0.001 0.000 2.623 87 I HA -0.313 3.857 4.170 0.000 0.000 0.261 87 I C 2.248 178.340 176.117 -0.043 0.000 1.204 87 I CA 1.708 63.007 61.300 -0.003 0.000 1.444 87 I CB -0.710 37.297 38.000 0.011 0.000 1.094 87 I HN 0.310 nan 8.210 nan 0.000 0.451 88 K N -0.175 120.194 120.400 -0.052 0.000 2.078 88 K HA -0.086 4.234 4.320 0.000 0.000 0.203 88 K C 1.721 178.254 176.600 -0.111 0.000 1.043 88 K CA 1.066 57.312 56.287 -0.069 0.000 0.960 88 K CB -0.163 32.308 32.500 -0.048 0.000 0.761 88 K HN 0.199 nan 8.250 nan 0.000 0.448 89 D N 1.549 121.880 120.400 -0.115 0.000 2.263 89 D HA -0.125 4.515 4.640 0.000 0.000 0.208 89 D C 0.587 176.726 176.300 -0.268 0.000 0.971 89 D CA 0.764 54.672 54.000 -0.155 0.000 0.867 89 D CB -0.051 40.676 40.800 -0.123 0.000 0.929 89 D HN 0.375 nan 8.370 nan 0.000 0.492 90 R N 0.777 121.078 120.500 -0.332 0.000 2.582 90 R HA 0.248 4.588 4.340 0.000 0.000 0.271 90 R C 0.173 176.061 176.300 -0.687 0.000 1.078 90 R CA 0.040 55.725 56.100 -0.692 0.000 1.127 90 R CB 0.184 30.084 30.300 -0.667 0.000 1.038 90 R HN -0.148 nan 8.270 nan 0.000 0.500 91 T N -0.571 113.375 114.554 -1.014 0.000 3.393 91 T HA 0.357 4.707 4.350 0.000 0.000 0.255 91 T C -0.908 173.620 174.700 -0.286 0.000 1.008 91 T CA -0.799 60.991 62.100 -0.516 0.000 1.053 91 T CB -0.647 68.017 68.868 -0.341 0.000 1.120 91 T HN 0.746 nan 8.240 nan 0.000 0.538 92 W N -0.728 120.577 121.300 0.008 0.000 2.874 92 W HA 0.745 5.405 4.660 0.000 0.000 0.403 92 W C -1.915 174.616 176.519 0.020 0.000 1.144 92 W CA -1.114 56.242 57.345 0.018 0.000 1.175 92 W CB 0.104 29.581 29.460 0.028 0.000 1.483 92 W HN -0.155 nan 8.180 nan 0.000 0.591 93 D N 1.598 122.235 120.400 0.394 0.000 2.308 93 D HA 0.182 4.822 4.640 0.000 0.000 0.242 93 D C -0.631 175.801 176.300 0.221 0.000 1.059 93 D CA -0.255 53.888 54.000 0.239 0.000 0.830 93 D CB 1.534 42.417 40.800 0.138 0.000 1.161 93 D HN 0.432 nan 8.370 nan 0.000 0.494 94 D N 0.604 121.126 120.400 0.202 0.000 2.548 94 D HA -0.170 4.470 4.640 0.000 0.000 0.231 94 D C 0.122 176.498 176.300 0.125 0.000 1.142 94 D CA 0.003 54.088 54.000 0.142 0.000 0.866 94 D CB 0.203 41.063 40.800 0.100 0.000 1.190 94 D HN 0.232 nan 8.370 nan 0.000 0.469 95 Y N 2.091 122.369 120.300 -0.037 0.000 3.001 95 Y HA -0.217 4.333 4.550 0.000 0.000 0.374 95 Y C 1.181 177.105 175.900 0.040 0.000 1.222 95 Y CA 0.628 58.731 58.100 0.006 0.000 1.605 95 Y CB 0.098 38.575 38.460 0.029 0.000 1.091 95 Y HN 0.493 nan 8.280 nan 0.000 0.570 96 S N 2.647 118.234 115.700 -0.188 0.000 2.558 96 S HA 0.083 4.553 4.470 0.000 0.000 0.217 96 S C 0.213 174.721 174.600 -0.152 0.000 0.975 96 S CA 0.118 58.241 58.200 -0.127 0.000 0.912 96 S CB 0.054 63.192 63.200 -0.104 0.000 0.776 96 S HN 0.352 nan 8.310 nan 0.000 0.526 97 V N 3.503 123.205 119.914 -0.353 0.000 2.498 97 V HA 0.262 4.382 4.120 0.000 0.000 0.279 97 V C 0.498 176.737 176.094 0.242 0.000 1.048 97 V CA -0.413 61.791 62.300 -0.162 0.000 0.967 97 V CB 0.899 32.496 31.823 -0.377 0.000 0.988 97 V HN 0.233 nan 8.190 nan 0.000 0.473 98 E N 3.510 123.818 120.200 0.180 0.000 3.362 98 E HA 0.306 4.656 4.350 0.000 0.000 0.253 98 E C 0.302 177.039 176.600 0.228 0.000 0.962 98 E CA -1.033 55.505 56.400 0.229 0.000 1.399 98 E CB 0.424 30.201 29.700 0.128 0.000 1.668 98 E HN 0.566 nan 8.360 nan 0.000 0.563 99 R N 1.492 122.081 120.500 0.147 0.000 2.446 99 R HA 0.020 4.360 4.340 0.000 0.000 0.314 99 R C -0.544 175.820 176.300 0.106 0.000 1.003 99 R CA 0.672 56.859 56.100 0.145 0.000 1.018 99 R CB 0.179 30.514 30.300 0.058 0.000 0.945 99 R HN 0.358 nan 8.270 nan 0.000 0.419 100 D N 1.580 122.072 120.400 0.154 0.000 2.752 100 D HA 0.146 4.786 4.640 0.000 0.000 0.313 100 D C -0.606 175.720 176.300 0.044 0.000 1.225 100 D CA -0.223 53.768 54.000 -0.014 0.000 0.976 100 D CB 1.951 42.612 40.800 -0.232 0.000 1.443 100 D HN 0.643 nan 8.370 nan 0.000 0.515 101 T N -1.578 112.972 114.554 -0.007 0.000 2.748 101 T HA 0.194 4.544 4.350 0.000 0.000 0.304 101 T C 1.754 176.527 174.700 0.122 0.000 1.041 101 T CA -0.330 61.800 62.100 0.049 0.000 1.033 101 T CB 0.466 69.345 68.868 0.019 0.000 0.995 101 T HN 0.103 nan 8.240 nan 0.000 0.536 102 V N 1.571 121.569 119.914 0.139 0.000 2.237 102 V HA -0.176 3.944 4.120 0.000 0.000 0.245 102 V C 3.089 179.257 176.094 0.123 0.000 1.046 102 V CA 1.679 64.078 62.300 0.164 0.000 1.007 102 V CB -1.104 30.799 31.823 0.133 0.000 0.638 102 V HN 0.794 nan 8.190 nan 0.000 0.445 103 Q N 0.427 120.274 119.800 0.078 0.000 2.082 103 Q HA -0.307 4.033 4.340 0.000 0.000 0.211 103 Q C 2.433 178.457 176.000 0.039 0.000 1.002 103 Q CA 2.470 58.305 55.803 0.053 0.000 0.868 103 Q CB -1.260 27.497 28.738 0.033 0.000 0.931 103 Q HN 0.648 nan 8.270 nan 0.000 0.414 104 A N 1.889 124.706 122.820 -0.005 0.000 1.863 104 A HA -0.291 4.029 4.320 0.000 0.000 0.218 104 A C 1.971 179.536 177.584 -0.031 0.000 1.233 104 A CA 2.093 54.082 52.037 -0.080 0.000 0.655 104 A CB -1.243 17.629 19.000 -0.212 0.000 0.839 104 A HN 0.476 nan 8.150 nan 0.000 0.454 105 H N -0.310 118.838 119.070 0.129 0.000 2.265 105 H HA -0.137 4.419 4.556 0.000 0.000 0.295 105 H C 2.235 177.678 175.328 0.192 0.000 1.084 105 H CA 1.871 58.067 56.048 0.247 0.000 1.261 105 H CB -0.826 29.085 29.762 0.249 0.000 1.360 105 H HN 0.428 nan 8.280 nan 0.000 0.487 106 L N 0.211 121.566 121.223 0.220 0.000 2.021 106 L HA -0.270 4.070 4.340 0.000 0.000 0.215 106 L C 2.948 179.872 176.870 0.090 0.000 1.074 106 L CA 1.262 56.154 54.840 0.088 0.000 0.760 106 L CB -0.627 41.429 42.059 -0.005 0.000 0.889 106 L HN 0.263 nan 8.230 nan 0.000 0.433 107 A N -0.191 122.681 122.820 0.087 0.000 1.858 107 A HA -0.203 4.117 4.320 0.000 0.000 0.216 107 A C 2.539 180.186 177.584 0.105 0.000 1.190 107 A CA 1.929 54.009 52.037 0.071 0.000 0.617 107 A CB -0.850 18.177 19.000 0.044 0.000 0.827 107 A HN 0.430 nan 8.150 nan 0.000 0.443 108 A N -0.855 122.049 122.820 0.141 0.000 1.908 108 A HA -0.085 4.235 4.320 0.000 0.000 0.218 108 A C 2.124 179.887 177.584 0.298 0.000 1.181 108 A CA 1.830 53.981 52.037 0.191 0.000 0.627 108 A CB -0.626 18.477 19.000 0.172 0.000 0.818 108 A HN 0.524 nan 8.150 nan 0.000 0.445 109 L N 0.210 121.632 121.223 0.330 0.000 2.083 109 L HA -0.156 4.184 4.340 0.000 0.000 0.209 109 L C 2.059 179.073 176.870 0.240 0.000 1.083 109 L CA 2.369 57.377 54.840 0.281 0.000 0.752 109 L CB -0.630 41.547 42.059 0.196 0.000 0.899 109 L HN 0.525 nan 8.230 nan 0.000 0.433 110 D N -0.659 119.831 120.400 0.149 0.000 2.126 110 D HA -0.244 4.396 4.640 0.000 0.000 0.190 110 D C 2.070 178.470 176.300 0.168 0.000 1.001 110 D CA 1.775 55.845 54.000 0.118 0.000 0.841 110 D CB -0.078 40.768 40.800 0.076 0.000 0.949 110 D HN 0.201 nan 8.370 nan 0.000 0.446 111 L N 0.097 121.406 121.223 0.143 0.000 2.046 111 L HA -0.128 4.212 4.340 0.000 0.000 0.208 111 L C 2.756 179.694 176.870 0.112 0.000 1.077 111 L CA 0.887 55.799 54.840 0.119 0.000 0.747 111 L CB -1.016 41.099 42.059 0.093 0.000 0.896 111 L HN 0.037 nan 8.230 nan 0.000 0.432 112 V N -1.753 118.236 119.914 0.126 0.000 2.282 112 V HA -0.341 3.779 4.120 0.000 0.000 0.249 112 V C 2.291 178.384 176.094 -0.001 0.000 1.057 112 V CA 1.746 64.047 62.300 0.001 0.000 1.032 112 V CB -0.971 30.866 31.823 0.024 0.000 0.645 112 V HN 0.312 nan 8.190 nan 0.000 0.447 113 Y N 0.926 121.239 120.300 0.022 0.000 2.293 113 Y HA -0.131 4.419 4.550 0.000 0.000 0.291 113 Y C 2.459 178.400 175.900 0.068 0.000 1.137 113 Y CA 1.393 59.532 58.100 0.066 0.000 1.202 113 Y CB -0.693 37.849 38.460 0.137 0.000 0.990 113 Y HN 0.303 nan 8.280 nan 0.000 0.537 114 N N -0.398 118.416 118.700 0.190 0.000 2.043 114 N HA -0.155 4.585 4.740 0.000 0.000 0.193 114 N C 2.184 177.755 175.510 0.102 0.000 1.037 114 N CA 1.697 54.827 53.050 0.135 0.000 0.851 114 N CB -0.993 37.561 38.487 0.112 0.000 1.027 114 N HN 0.366 nan 8.380 nan 0.000 0.422 115 G N -0.414 108.433 108.800 0.078 0.000 2.509 115 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 115 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 115 G C 1.409 176.380 174.900 0.119 0.000 1.124 115 G CA 0.645 45.811 45.100 0.110 0.000 0.776 115 G HN 0.198 nan 8.290 nan 0.000 0.547 116 V N 0.648 120.576 119.914 0.024 0.000 2.500 116 V HA 0.070 4.190 4.120 0.000 0.000 0.243 116 V C 2.641 178.772 176.094 0.061 0.000 1.039 116 V CA 0.725 63.038 62.300 0.021 0.000 1.053 116 V CB -0.124 31.608 31.823 -0.152 0.000 0.695 116 V HN 0.354 nan 8.190 nan 0.000 0.463 117 I N 0.012 120.627 120.570 0.075 0.000 2.315 117 I HA -0.190 3.980 4.170 0.000 0.000 0.248 117 I C 2.509 178.672 176.117 0.076 0.000 1.117 117 I CA 1.513 62.870 61.300 0.094 0.000 1.404 117 I CB -0.263 37.813 38.000 0.127 0.000 1.071 117 I HN 0.376 nan 8.210 nan 0.000 0.419 118 E N 1.304 121.552 120.200 0.080 0.000 2.017 118 E HA -0.259 4.091 4.350 0.000 0.000 0.193 118 E C 1.675 178.309 176.600 0.057 0.000 0.997 118 E CA 1.775 58.215 56.400 0.068 0.000 0.804 118 E CB 0.049 29.795 29.700 0.076 0.000 0.757 118 E HN 0.355 nan 8.360 nan 0.000 0.448 119 D N -0.604 119.840 120.400 0.073 0.000 2.158 119 D HA -0.151 4.489 4.640 0.000 0.000 0.197 119 D C 1.804 178.117 176.300 0.022 0.000 0.995 119 D CA 1.571 55.602 54.000 0.053 0.000 0.846 119 D CB -0.144 40.707 40.800 0.085 0.000 0.941 119 D HN 0.142 nan 8.370 nan 0.000 0.456 120 T N 0.097 114.670 114.554 0.031 0.000 2.668 120 T HA -0.085 4.265 4.350 0.000 0.000 0.262 120 T C 1.907 176.609 174.700 0.003 0.000 1.045 120 T CA 0.623 62.730 62.100 0.011 0.000 1.152 120 T CB -0.003 68.889 68.868 0.039 0.000 0.864 120 T HN 0.051 nan 8.240 nan 0.000 0.419 121 R N 1.346 121.857 120.500 0.017 0.000 2.133 121 R HA -0.166 4.174 4.340 0.000 0.000 0.245 121 R C 2.919 179.220 176.300 0.002 0.000 1.137 121 R CA 2.308 58.414 56.100 0.011 0.000 0.947 121 R CB -1.029 29.284 30.300 0.022 0.000 0.865 121 R HN 0.517 nan 8.270 nan 0.000 0.437 122 K N 0.704 121.107 120.400 0.005 0.000 2.032 122 K HA -0.111 4.209 4.320 0.000 0.000 0.209 122 K C 2.260 178.852 176.600 -0.013 0.000 1.048 122 K CA 2.059 58.345 56.287 -0.002 0.000 0.927 122 K CB -1.092 31.409 32.500 0.002 0.000 0.712 122 K HN 0.255 nan 8.250 nan 0.000 0.441 123 S N 0.378 116.066 115.700 -0.020 0.000 2.440 123 S HA -0.014 4.456 4.470 0.000 0.000 0.238 123 S C 1.955 176.534 174.600 -0.035 0.000 1.010 123 S CA 1.247 59.428 58.200 -0.033 0.000 0.972 123 S CB -0.439 62.732 63.200 -0.048 0.000 0.774 123 S HN 0.501 nan 8.310 nan 0.000 0.501 124 I N 0.797 121.349 120.570 -0.030 0.000 2.206 124 I HA -0.117 4.053 4.170 0.000 0.000 0.239 124 I C 2.625 178.728 176.117 -0.023 0.000 1.078 124 I CA 1.164 62.445 61.300 -0.032 0.000 1.367 124 I CB -0.452 37.532 38.000 -0.028 0.000 1.078 124 I HN 0.210 nan 8.210 nan 0.000 0.413 125 E N 1.580 121.771 120.200 -0.016 0.000 2.114 125 E HA -0.302 4.048 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 1.711 58.103 56.400 -0.012 0.000 0.810 125 E CB -0.108 29.588 29.700 -0.008 0.000 0.739 125 E HN 0.184 nan 8.360 nan 0.000 0.456 126 K N -0.514 119.877 120.400 -0.016 0.000 2.283 126 K HA -0.055 4.265 4.320 0.000 0.000 0.202 126 K C 1.818 178.407 176.600 -0.019 0.000 1.048 126 K CA 0.827 57.104 56.287 -0.018 0.000 0.948 126 K CB 0.008 32.496 32.500 -0.020 0.000 0.742 126 K HN 0.214 nan 8.250 nan 0.000 0.458 127 L N 0.017 121.227 121.223 -0.022 0.000 2.341 127 L HA -0.035 4.305 4.340 0.000 0.000 0.214 127 L C 2.075 178.935 176.870 -0.018 0.000 1.115 127 L CA 0.509 55.336 54.840 -0.023 0.000 0.820 127 L CB -0.120 41.921 42.059 -0.030 0.000 0.944 127 L HN 0.232 nan 8.230 nan 0.000 0.452 128 E N 0.390 120.581 120.200 -0.016 0.000 2.333 128 E HA -0.251 4.099 4.350 0.000 0.000 0.200 128 E C 1.159 177.753 176.600 -0.010 0.000 1.010 128 E CA 1.301 57.693 56.400 -0.012 0.000 0.841 128 E CB 0.196 29.890 29.700 -0.011 0.000 0.757 128 E HN 0.456 nan 8.360 nan 0.000 0.508 129 D N -0.821 119.573 120.400 -0.010 0.000 2.388 129 D HA 0.033 4.673 4.640 0.000 0.000 0.208 129 D C 1.703 177.997 176.300 -0.009 0.000 1.035 129 D CA 0.211 54.206 54.000 -0.009 0.000 0.875 129 D CB 0.344 41.139 40.800 -0.009 0.000 0.984 129 D HN 0.265 nan 8.370 nan 0.000 0.508 130 L N 0.099 121.315 121.223 -0.011 0.000 2.129 130 L HA 0.100 4.440 4.340 0.000 0.000 0.200 130 L C 0.588 177.454 176.870 -0.007 0.000 1.159 130 L CA 0.609 55.443 54.840 -0.010 0.000 0.795 130 L CB -0.022 42.028 42.059 -0.014 0.000 0.951 130 L HN -0.156 nan 8.230 nan 0.000 0.463 131 D N -1.066 119.328 120.400 -0.009 0.000 2.620 131 D HA 0.270 4.910 4.640 0.000 0.000 0.252 131 D C 0.502 176.797 176.300 -0.008 0.000 1.207 131 D CA -0.292 53.704 54.000 -0.005 0.000 0.884 131 D CB 1.508 42.306 40.800 -0.003 0.000 1.262 131 D HN 0.049 nan 8.370 nan 0.000 0.552 132 L N 2.857 124.076 121.223 -0.005 0.000 2.131 132 L HA -0.110 4.230 4.340 0.000 0.000 0.210 132 L C 2.103 178.969 176.870 -0.007 0.000 1.092 132 L CA 0.696 55.532 54.840 -0.007 0.000 0.759 132 L CB -0.150 41.907 42.059 -0.003 0.000 0.903 132 L HN 0.414 nan 8.230 nan 0.000 0.435 133 V N -1.248 118.665 119.914 -0.002 0.000 2.237 133 V HA -0.264 3.856 4.120 0.000 0.000 0.245 133 V C 2.286 178.377 176.094 -0.005 0.000 1.046 133 V CA 2.030 64.331 62.300 0.002 0.000 1.007 133 V CB -0.529 31.300 31.823 0.010 0.000 0.638 133 V HN 0.359 nan 8.190 nan 0.000 0.445 134 S N -0.917 114.779 115.700 -0.008 0.000 2.571 134 S HA -0.195 4.275 4.470 0.000 0.000 0.245 134 S C 1.663 176.237 174.600 -0.044 0.000 0.976 134 S CA 1.125 59.312 58.200 -0.021 0.000 0.954 134 S CB -0.265 62.925 63.200 -0.016 0.000 0.756 134 S HN 0.651 nan 8.310 nan 0.000 0.535 135 Q N 0.906 120.684 119.800 -0.037 0.000 2.252 135 Q HA -0.032 4.308 4.340 0.000 0.000 0.195 135 Q C 1.627 177.595 176.000 -0.053 0.000 0.974 135 Q CA 0.679 56.454 55.803 -0.047 0.000 0.846 135 Q CB -0.231 28.488 28.738 -0.030 0.000 0.943 135 Q HN 0.355 nan 8.270 nan 0.000 0.516 136 D N 0.641 121.023 120.400 -0.030 0.000 2.220 136 D HA -0.229 4.411 4.640 0.000 0.000 0.198 136 D C 1.951 178.232 176.300 -0.031 0.000 1.001 136 D CA 1.160 55.149 54.000 -0.019 0.000 0.875 136 D CB -0.131 40.669 40.800 -0.000 0.000 0.921 136 D HN 0.282 nan 8.370 nan 0.000 0.454 137 L N -0.456 120.736 121.223 -0.051 0.000 1.961 137 L HA -0.146 4.194 4.340 0.000 0.000 0.210 137 L C 2.251 178.935 176.870 -0.310 0.000 1.072 137 L CA 0.952 55.738 54.840 -0.090 0.000 0.749 137 L CB -0.318 41.704 42.059 -0.062 0.000 0.889 137 L HN 0.149 nan 8.230 nan 0.000 0.432 138 L N -0.001 121.029 121.223 -0.321 0.000 2.079 138 L HA -0.274 4.066 4.340 0.000 0.000 0.210 138 L C 2.536 179.253 176.870 -0.255 0.000 1.081 138 L CA 1.876 56.472 54.840 -0.407 0.000 0.752 138 L CB -0.875 41.057 42.059 -0.210 0.000 0.896 138 L HN 0.412 nan 8.230 nan 0.000 0.433 139 I N -0.345 120.147 120.570 -0.130 0.000 2.076 139 I HA -0.352 3.818 4.170 0.000 0.000 0.237 139 I C 2.755 178.858 176.117 -0.023 0.000 1.059 139 I CA 1.370 62.636 61.300 -0.056 0.000 1.317 139 I CB -0.536 37.447 38.000 -0.029 0.000 1.037 139 I HN 0.228 nan 8.210 nan 0.000 0.398 140 A N 0.474 123.297 122.820 0.006 0.000 1.923 140 A HA -0.350 3.970 4.320 0.000 0.000 0.222 140 A C 2.102 179.748 177.584 0.103 0.000 1.258 140 A CA 2.527 54.614 52.037 0.084 0.000 0.670 140 A CB -1.746 17.347 19.000 0.154 0.000 0.834 140 A HN 0.592 nan 8.150 nan 0.000 0.470 141 H N -0.932 118.004 119.070 -0.224 0.000 2.289 141 H HA -0.121 4.435 4.556 0.000 0.000 0.296 141 H C 2.612 177.815 175.328 -0.209 0.000 1.091 141 H CA 0.854 56.588 56.048 -0.523 0.000 1.274 141 H CB -0.225 29.090 29.762 -0.746 0.000 1.364 141 H HN 0.613 nan 8.280 nan 0.000 0.490 142 A N 1.310 124.151 122.820 0.034 0.000 1.884 142 A HA -0.247 4.073 4.320 0.000 0.000 0.219 142 A C 2.766 180.392 177.584 0.070 0.000 1.197 142 A CA 1.943 54.012 52.037 0.053 0.000 0.637 142 A CB -1.564 17.454 19.000 0.031 0.000 0.827 142 A HN 0.548 nan 8.150 nan 0.000 0.450 143 G N -0.969 107.865 108.800 0.056 0.000 2.556 143 G HA2 -0.332 3.628 3.960 0.000 0.000 0.220 143 G HA3 -0.332 3.628 3.960 0.000 0.000 0.220 143 G C 1.511 176.465 174.900 0.089 0.000 1.156 143 G CA 1.646 46.780 45.100 0.057 0.000 0.766 143 G HN 0.576 nan 8.290 nan 0.000 0.583 144 E N -0.668 119.608 120.200 0.128 0.000 2.122 144 E HA 0.090 4.440 4.350 0.000 0.000 0.190 144 E C 2.578 179.326 176.600 0.247 0.000 0.977 144 E CA -0.077 56.435 56.400 0.186 0.000 0.820 144 E CB -0.168 29.674 29.700 0.236 0.000 0.770 144 E HN 0.195 nan 8.360 nan 0.000 0.462 145 L N 1.167 122.524 121.223 0.224 0.000 1.970 145 L HA -0.189 4.151 4.340 0.000 0.000 0.212 145 L C 2.066 179.168 176.870 0.386 0.000 1.071 145 L CA 1.925 56.965 54.840 0.333 0.000 0.751 145 L CB -1.262 40.926 42.059 0.215 0.000 0.889 145 L HN 0.268 nan 8.230 nan 0.000 0.432 146 E N -0.583 119.763 120.200 0.243 0.000 2.070 146 E HA -0.275 4.075 4.350 0.000 0.000 0.197 146 E C 2.224 178.921 176.600 0.163 0.000 1.004 146 E CA 1.441 57.956 56.400 0.191 0.000 0.805 146 E CB -0.081 29.681 29.700 0.104 0.000 0.744 146 E HN 0.327 nan 8.360 nan 0.000 0.451 147 K N 0.520 120.997 120.400 0.127 0.000 2.009 147 K HA -0.204 4.116 4.320 0.000 0.000 0.210 147 K C 2.122 178.766 176.600 0.073 0.000 1.049 147 K CA 1.434 57.752 56.287 0.053 0.000 0.929 147 K CB -0.340 32.171 32.500 0.019 0.000 0.714 147 K HN 0.090 nan 8.250 nan 0.000 0.440 148 F N 2.286 122.274 119.950 0.064 0.000 2.120 148 F HA -0.289 4.238 4.527 0.000 0.000 0.300 148 F C 2.650 178.441 175.800 -0.014 0.000 1.095 148 F CA 2.142 60.216 58.000 0.124 0.000 1.249 148 F CB -0.376 38.705 39.000 0.135 0.000 0.995 148 F HN 0.257 nan 8.300 nan 0.000 0.480 149 Q N -0.440 119.371 119.800 0.018 0.000 2.077 149 Q HA -0.323 4.017 4.340 0.000 0.000 0.206 149 Q C 2.191 178.115 176.000 -0.126 0.000 0.989 149 Q CA 2.417 58.132 55.803 -0.147 0.000 0.853 149 Q CB -0.872 27.928 28.738 0.104 0.000 0.907 149 Q HN 0.669 nan 8.270 nan 0.000 0.418 150 W N 0.614 121.789 121.300 -0.209 0.000 2.302 150 W HA -0.293 4.367 4.660 0.000 0.000 0.320 150 W C 1.572 177.981 176.519 -0.184 0.000 1.241 150 W CA 1.976 59.197 57.345 -0.205 0.000 1.264 150 W CB -0.864 28.432 29.460 -0.273 0.000 1.154 150 W HN 0.236 nan 8.180 nan 0.000 0.483 151 F N 0.351 120.046 119.950 -0.425 0.000 2.065 151 F HA -0.298 4.229 4.527 0.000 0.000 0.298 151 F C 2.481 177.971 175.800 -0.518 0.000 1.112 151 F CA 2.180 59.803 58.000 -0.628 0.000 1.212 151 F CB -1.566 37.072 39.000 -0.604 0.000 0.975 151 F HN -0.248 nan 8.300 nan 0.000 0.476 152 V N 0.161 119.807 119.914 -0.446 0.000 2.231 152 V HA -0.341 3.779 4.120 0.000 0.000 0.248 152 V C 2.463 178.454 176.094 -0.171 0.000 1.054 152 V CA 2.233 64.298 62.300 -0.393 0.000 1.015 152 V CB -0.788 30.792 31.823 -0.406 0.000 0.638 152 V HN 0.245 nan 8.190 nan 0.000 0.444 153 R N 0.268 120.678 120.500 -0.150 0.000 2.083 153 R HA -0.162 4.178 4.340 0.000 0.000 0.237 153 R C 2.414 178.659 176.300 -0.092 0.000 1.137 153 R CA 1.563 57.619 56.100 -0.074 0.000 0.951 153 R CB -0.799 29.493 30.300 -0.014 0.000 0.851 153 R HN 0.541 nan 8.270 nan 0.000 0.434 154 A N 0.533 123.205 122.820 -0.247 0.000 2.139 154 A HA -0.205 4.115 4.320 0.000 0.000 0.221 154 A C 1.309 178.780 177.584 -0.189 0.000 1.159 154 A CA 1.587 53.451 52.037 -0.289 0.000 0.662 154 A CB -0.620 18.006 19.000 -0.624 0.000 0.796 154 A HN 0.376 nan 8.150 nan 0.000 0.463 155 H N -1.244 117.712 119.070 -0.189 0.000 2.551 155 H HA 0.272 4.828 4.556 0.000 0.000 0.266 155 H C 1.303 176.585 175.328 -0.077 0.000 0.977 155 H CA 0.982 56.954 56.048 -0.126 0.000 1.163 155 H CB 0.106 29.794 29.762 -0.123 0.000 1.381 155 H HN 0.454 nan 8.280 nan 0.000 0.581 156 L N -0.685 120.555 121.223 0.029 0.000 2.731 156 L HA 0.202 4.542 4.340 0.000 0.000 0.240 156 L C 0.565 177.437 176.870 0.004 0.000 1.120 156 L CA -0.023 54.829 54.840 0.020 0.000 0.913 156 L CB 0.458 42.531 42.059 0.024 0.000 1.213 156 L HN 0.126 nan 8.230 nan 0.000 0.515 157 E N 0.195 120.388 120.200 -0.011 0.000 2.397 157 E HA 0.145 4.495 4.350 0.000 0.000 0.254 157 E C 0.059 176.655 176.600 -0.006 0.000 1.231 157 E CA -0.042 56.356 56.400 -0.004 0.000 0.954 157 E CB 1.240 30.939 29.700 -0.002 0.000 1.024 157 E HN 0.010 nan 8.360 nan 0.000 0.481 158 S N -0.660 115.040 115.700 0.001 0.000 2.638 158 S HA 0.405 4.875 4.470 0.000 0.000 0.256 158 S C 0.783 175.383 174.600 0.001 0.000 1.089 158 S CA 0.232 58.432 58.200 0.001 0.000 1.020 158 S CB 0.680 63.883 63.200 0.005 0.000 1.252 158 S HN 0.519 nan 8.310 nan 0.000 0.542 159 A N -0.591 122.230 122.820 0.003 0.000 2.235 159 A HA 0.529 4.849 4.320 0.000 0.000 0.208 159 A C 0.923 178.512 177.584 0.009 0.000 1.172 159 A CA 0.971 53.010 52.037 0.004 0.000 0.786 159 A CB -1.179 17.823 19.000 0.003 0.000 0.804 159 A HN 1.266 nan 8.150 nan 0.000 0.479 160 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