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_C 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 0.000 174.571 174.600 -0.049 0.000 1.055 3 S CA 0.000 58.141 58.200 -0.099 0.000 1.107 3 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 4 F N -0.004 119.947 119.950 0.001 0.000 2.362 4 F HA 0.979 5.506 4.527 0.000 0.000 0.340 4 F C 0.269 176.070 175.800 0.001 0.000 1.088 4 F CA -0.545 57.456 58.000 0.001 0.000 1.096 4 F CB 0.580 39.582 39.000 0.002 0.000 1.486 4 F HN 0.187 nan 8.300 nan 0.000 0.500 5 T N -0.117 114.691 114.554 0.425 0.000 2.983 5 T HA 0.361 4.711 4.350 0.000 0.000 0.357 5 T C -1.443 173.382 174.700 0.207 0.000 1.830 5 T CA -0.816 61.432 62.100 0.247 0.000 1.080 5 T CB 0.480 69.392 68.868 0.073 0.000 1.675 5 T HN 0.655 nan 8.240 nan 0.000 0.497 6 I N 3.976 124.636 120.570 0.149 0.000 2.821 6 I HA 0.170 4.340 4.170 0.000 0.000 0.294 6 I C -1.916 174.238 176.117 0.062 0.000 1.210 6 I CA -1.014 60.340 61.300 0.091 0.000 1.430 6 I CB 0.176 38.215 38.000 0.065 0.000 1.356 6 I HN 0.401 nan 8.210 nan 0.000 0.563 7 P HA 0.205 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 0.461 63.580 63.100 0.032 0.000 1.119 7 P CB 0.204 31.916 31.700 0.021 0.000 1.363 8 G N 1.965 110.779 108.800 0.024 0.000 2.870 8 G HA2 -0.082 3.878 3.960 0.000 0.000 0.216 8 G HA3 -0.082 3.878 3.960 0.000 0.000 0.216 8 G C -0.446 174.463 174.900 0.015 0.000 0.973 8 G CA -0.502 44.608 45.100 0.017 0.000 0.807 8 G HN 0.384 nan 8.290 nan 0.000 0.573 9 L N 2.681 123.916 121.223 0.019 0.000 2.362 9 L HA 0.573 4.913 4.340 0.000 0.000 0.275 9 L C 0.703 177.580 176.870 0.012 0.000 0.998 9 L CA -0.907 53.942 54.840 0.015 0.000 0.820 9 L CB 2.093 44.163 42.059 0.017 0.000 1.270 9 L HN 0.307 nan 8.230 nan 0.000 0.415 10 S N -0.229 115.474 115.700 0.005 0.000 2.533 10 S HA 0.031 4.501 4.470 0.000 0.000 0.282 10 S C 0.472 175.071 174.600 -0.003 0.000 1.304 10 S CA -0.675 57.526 58.200 0.002 0.000 1.063 10 S CB 0.929 64.128 63.200 -0.002 0.000 0.881 10 S HN 0.608 nan 8.310 nan 0.000 0.493 11 D N 1.122 121.519 120.400 -0.005 0.000 2.362 11 D HA -0.121 4.519 4.640 0.000 0.000 0.215 11 D C 1.654 177.941 176.300 -0.021 0.000 0.978 11 D CA 1.092 55.083 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 0.532 nan 8.370 nan 0.000 0.494 12 K N 0.910 121.301 120.400 -0.016 0.000 2.121 12 K HA 0.022 4.342 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 0.642 56.918 56.287 -0.018 0.000 0.969 12 K CB 0.109 32.600 32.500 -0.015 0.000 0.799 12 K HN -0.031 nan 8.250 nan 0.000 0.456 13 K N 0.745 121.138 120.400 -0.013 0.000 2.063 13 K HA -0.111 4.209 4.320 0.000 0.000 0.208 13 K C 2.215 178.807 176.600 -0.013 0.000 1.048 13 K CA 1.451 57.731 56.287 -0.012 0.000 0.928 13 K CB -0.207 32.289 32.500 -0.007 0.000 0.713 13 K HN 0.205 nan 8.250 nan 0.000 0.442 14 A N 0.917 123.730 122.820 -0.011 0.000 1.873 14 A HA -0.249 4.071 4.320 0.000 0.000 0.218 14 A C 2.238 179.809 177.584 -0.022 0.000 1.193 14 A CA 2.316 54.346 52.037 -0.012 0.000 0.629 14 A CB -0.952 18.042 19.000 -0.010 0.000 0.826 14 A HN 0.299 nan 8.150 nan 0.000 0.447 15 S N -0.814 114.869 115.700 -0.029 0.000 2.419 15 S HA -0.164 4.306 4.470 0.000 0.000 0.233 15 S C 1.596 176.177 174.600 -0.031 0.000 1.016 15 S CA 1.594 59.773 58.200 -0.035 0.000 0.974 15 S CB -0.524 62.653 63.200 -0.039 0.000 0.786 15 S HN 0.544 nan 8.310 nan 0.000 0.492 16 D N 0.356 120.740 120.400 -0.027 0.000 2.183 16 D HA 0.003 4.643 4.640 0.000 0.000 0.203 16 D C 1.940 178.223 176.300 -0.028 0.000 0.969 16 D CA 0.641 54.624 54.000 -0.027 0.000 0.842 16 D CB -0.184 40.602 40.800 -0.024 0.000 0.957 16 D HN 0.269 nan 8.370 nan 0.000 0.484 17 V N 1.054 120.953 119.914 -0.025 0.000 2.323 17 V HA -0.189 3.931 4.120 0.000 0.000 0.244 17 V C 2.487 178.565 176.094 -0.027 0.000 1.041 17 V CA 1.603 63.889 62.300 -0.025 0.000 1.025 17 V CB -0.785 31.028 31.823 -0.017 0.000 0.656 17 V HN 0.163 nan 8.190 nan 0.000 0.451 18 A N -0.006 122.799 122.820 -0.025 0.000 1.859 18 A HA -0.349 3.971 4.320 0.000 0.000 0.218 18 A C 2.078 179.642 177.584 -0.033 0.000 1.209 18 A CA 2.333 54.354 52.037 -0.026 0.000 0.639 18 A CB -0.984 17.998 19.000 -0.030 0.000 0.835 18 A HN 0.537 nan 8.150 nan 0.000 0.450 19 D N -0.441 119.937 120.400 -0.037 0.000 2.172 19 D HA -0.174 4.466 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 1.371 55.345 54.000 -0.043 0.000 0.856 19 D CB -0.209 40.566 40.800 -0.042 0.000 0.934 19 D HN 0.467 nan 8.370 nan 0.000 0.453 20 L N 0.227 121.421 121.223 -0.049 0.000 2.027 20 L HA -0.143 4.197 4.340 0.000 0.000 0.206 20 L C 2.607 179.435 176.870 -0.071 0.000 1.074 20 L CA 0.627 55.432 54.840 -0.058 0.000 0.745 20 L CB -0.189 41.839 42.059 -0.051 0.000 0.898 20 L HN 0.053 nan 8.230 nan 0.000 0.433 21 L N -1.104 120.084 121.223 -0.059 0.000 2.027 21 L HA -0.219 4.121 4.340 0.000 0.000 0.206 21 L C 2.580 179.409 176.870 -0.067 0.000 1.074 21 L CA 0.864 55.666 54.840 -0.063 0.000 0.745 21 L CB -0.692 41.350 42.059 -0.028 0.000 0.898 21 L HN 0.277 nan 8.230 nan 0.000 0.433 22 Q N 1.144 120.915 119.800 -0.049 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 -0.069 0.000 0.988 22 Q CA 1.973 57.749 55.803 -0.045 0.000 0.878 22 Q CB -0.220 28.494 28.738 -0.040 0.000 0.909 22 Q HN 0.373 nan 8.270 nan 0.000 0.424 23 K N -0.944 119.401 120.400 -0.091 0.000 2.031 23 K HA -0.187 4.133 4.320 0.000 0.000 0.205 23 K C 2.141 178.650 176.600 -0.150 0.000 1.049 23 K CA 1.245 57.461 56.287 -0.117 0.000 0.939 23 K CB -0.113 32.317 32.500 -0.118 0.000 0.717 23 K HN 0.162 nan 8.250 nan 0.000 0.438 24 Q N 1.311 120.995 119.800 -0.193 0.000 2.077 24 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 24 Q C 2.042 177.756 176.000 -0.476 0.000 0.989 24 Q CA 1.839 57.419 55.803 -0.372 0.000 0.853 24 Q CB -0.373 28.139 28.738 -0.377 0.000 0.907 24 Q HN 0.442 nan 8.270 nan 0.000 0.418 25 L N -0.551 120.536 121.223 -0.227 0.000 1.990 25 L HA -0.249 4.091 4.340 0.000 0.000 0.213 25 L C 2.117 178.990 176.870 0.005 0.000 1.072 25 L CA 2.063 56.870 54.840 -0.055 0.000 0.755 25 L CB -0.491 41.584 42.059 0.026 0.000 0.889 25 L HN 0.184 nan 8.230 nan 0.000 0.432 26 S N -0.891 114.797 115.700 -0.020 0.000 2.382 26 S HA -0.186 4.284 4.470 0.000 0.000 0.228 26 S C 1.767 176.413 174.600 0.077 0.000 1.027 26 S CA 1.655 59.867 58.200 0.019 0.000 0.991 26 S CB -0.476 62.708 63.200 -0.027 0.000 0.823 26 S HN 0.593 nan 8.310 nan 0.000 0.469 27 T N 1.247 115.825 114.554 0.039 0.000 2.684 27 T HA -0.115 4.235 4.350 0.000 0.000 0.267 27 T C 1.453 176.284 174.700 0.219 0.000 1.036 27 T CA 1.396 63.619 62.100 0.205 0.000 1.148 27 T CB -0.537 68.388 68.868 0.095 0.000 0.863 27 T HN 0.535 nan 8.240 nan 0.000 0.436 28 Y N 1.712 122.086 120.300 0.123 0.000 2.145 28 Y HA -0.166 4.384 4.550 -0.000 0.000 0.286 28 Y C 2.868 178.822 175.900 0.090 0.000 1.145 28 Y CA 0.398 58.565 58.100 0.111 0.000 1.148 28 Y CB -0.282 38.277 38.460 0.166 0.000 0.981 28 Y HN 0.163 nan 8.280 nan 0.000 0.507 29 N N 0.557 119.405 118.700 0.247 0.000 2.094 29 N HA -0.223 4.517 4.740 0.000 0.000 0.191 29 N C 1.337 176.707 175.510 -0.234 0.000 1.023 29 N CA 1.892 54.935 53.050 -0.012 0.000 0.857 29 N CB -0.636 37.888 38.487 0.061 0.000 1.013 29 N HN 0.469 nan 8.380 nan 0.000 0.426 30 D N 0.350 120.744 120.400 -0.010 0.000 2.077 30 D HA -0.109 4.531 4.640 0.000 0.000 0.196 30 D C 2.080 178.316 176.300 -0.107 0.000 0.986 30 D CA 0.509 54.509 54.000 -0.001 0.000 0.829 30 D CB -0.196 40.739 40.800 0.226 0.000 0.983 30 D HN 0.029 nan 8.370 nan 0.000 0.453 31 L N 0.713 121.898 121.223 -0.062 0.000 1.965 31 L HA -0.279 4.061 4.340 0.000 0.000 0.226 31 L C 2.388 179.198 176.870 -0.100 0.000 1.083 31 L CA 2.889 57.663 54.840 -0.110 0.000 0.790 31 L CB -1.527 40.490 42.059 -0.070 0.000 0.898 31 L HN 0.458 nan 8.230 nan 0.000 0.439 32 H N -1.584 117.451 119.070 -0.059 0.000 2.456 32 H HA -0.137 4.419 4.556 0.000 0.000 0.296 32 H C 1.974 177.240 175.328 -0.103 0.000 1.079 32 H CA 2.006 57.991 56.048 -0.105 0.000 1.322 32 H CB -0.776 28.928 29.762 -0.096 0.000 1.388 32 H HN 0.465 nan 8.280 nan 0.000 0.538 33 L N -0.054 120.906 121.223 -0.439 0.000 2.109 33 L HA -0.099 4.241 4.340 0.000 0.000 0.207 33 L C 2.177 178.987 176.870 -0.101 0.000 1.086 33 L CA 1.543 56.254 54.840 -0.214 0.000 0.760 33 L CB -0.296 41.621 42.059 -0.237 0.000 0.910 33 L HN 0.425 nan 8.230 nan 0.000 0.437 34 T N -0.069 114.402 114.554 -0.139 0.000 2.777 34 T HA -0.123 4.227 4.350 0.000 0.000 0.266 34 T C 1.954 176.536 174.700 -0.198 0.000 1.040 34 T CA 0.661 62.668 62.100 -0.154 0.000 1.141 34 T CB -0.042 68.693 68.868 -0.222 0.000 0.868 34 T HN 0.041 nan 8.240 nan 0.000 0.444 35 L N 1.117 122.228 121.223 -0.187 0.000 1.990 35 L HA -0.116 4.224 4.340 0.000 0.000 0.213 35 L C 2.485 179.190 176.870 -0.275 0.000 1.072 35 L CA 1.910 56.630 54.840 -0.199 0.000 0.755 35 L CB -1.070 40.883 42.059 -0.177 0.000 0.889 35 L HN 0.186 nan 8.230 nan 0.000 0.432 36 K N -1.112 119.080 120.400 -0.347 0.000 2.147 36 K HA -0.221 4.099 4.320 0.000 0.000 0.205 36 K C 2.143 178.213 176.600 -0.884 0.000 1.049 36 K CA 1.084 56.952 56.287 -0.699 0.000 0.936 36 K CB -0.248 31.812 32.500 -0.733 0.000 0.722 36 K HN 0.330 nan 8.250 nan 0.000 0.446 37 H N -0.435 118.380 119.070 -0.425 0.000 2.319 37 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 37 H C 1.790 177.104 175.328 -0.023 0.000 1.092 37 H CA 2.137 58.180 56.048 -0.009 0.000 1.302 37 H CB -0.278 29.528 29.762 0.073 0.000 1.373 37 H HN 0.059 nan 8.280 nan 0.000 0.497 38 V N -0.472 119.307 119.914 -0.225 0.000 2.548 38 V HA -0.149 3.971 4.120 0.000 0.000 0.249 38 V C 2.304 178.262 176.094 -0.226 0.000 1.055 38 V CA 2.348 64.414 62.300 -0.390 0.000 1.065 38 V CB -0.866 30.697 31.823 -0.432 0.000 0.681 38 V HN 0.622 nan 8.190 nan 0.000 0.462 39 H N -0.795 118.075 119.070 -0.334 0.000 2.460 39 H HA -0.184 4.372 4.556 0.000 0.000 0.297 39 H C 1.781 177.121 175.328 0.021 0.000 1.103 39 H CA 2.685 58.575 56.048 -0.265 0.000 1.292 39 H CB -0.187 29.245 29.762 -0.549 0.000 1.376 39 H HN 0.644 nan 8.280 nan 0.000 0.531 40 W N -0.054 121.234 121.300 -0.019 0.000 2.574 40 W HA 0.154 4.814 4.660 -0.000 0.000 0.282 40 W C 1.026 177.485 176.519 -0.100 0.000 1.197 40 W CA 0.099 57.402 57.345 -0.070 0.000 1.376 40 W CB -0.450 28.978 29.460 -0.053 0.000 1.091 40 W HN 0.240 nan 8.180 nan 0.000 0.569 41 N N 0.832 119.574 118.700 0.070 0.000 2.313 41 N HA 0.059 4.799 4.740 0.000 0.000 0.207 41 N C 0.011 175.580 175.510 0.098 0.000 1.141 41 N CA 0.273 53.346 53.050 0.038 0.000 0.830 41 N CB 0.803 39.299 38.487 0.016 0.000 1.008 41 N HN -0.192 nan 8.380 nan 0.000 0.481 42 V N 1.466 121.422 119.914 0.069 0.000 2.607 42 V HA 0.381 4.501 4.120 0.000 0.000 0.289 42 V C 0.443 176.603 176.094 0.110 0.000 1.053 42 V CA -0.620 61.798 62.300 0.198 0.000 0.996 42 V CB 1.538 33.508 31.823 0.244 0.000 0.995 42 V HN 0.087 nan 8.190 nan 0.000 0.476 43 V N 1.276 121.250 119.914 0.100 0.000 3.048 43 V HA 1.121 5.241 4.120 0.000 0.000 0.303 43 V C -0.257 175.860 176.094 0.038 0.000 1.214 43 V CA 0.206 62.461 62.300 -0.076 0.000 0.984 43 V CB 1.406 33.155 31.823 -0.124 0.000 1.054 43 V HN 1.420 nan 8.190 nan 0.000 0.430 44 G N 2.861 111.677 108.800 0.027 0.000 2.333 44 G HA2 0.510 4.470 3.960 0.000 0.000 0.288 44 G HA3 0.510 4.470 3.960 0.000 0.000 0.288 44 G C -2.923 172.028 174.900 0.084 0.000 1.286 44 G CA 0.271 45.410 45.100 0.066 0.000 0.865 44 G HN 0.580 nan 8.290 nan 0.000 0.506 45 P HA 0.113 nan 4.420 nan 0.000 0.217 45 P C 0.806 178.165 177.300 0.097 0.000 1.154 45 P CA 0.987 64.128 63.100 0.070 0.000 0.841 45 P CB 0.111 31.837 31.700 0.044 0.000 0.790 46 N N -0.204 118.559 118.700 0.106 0.000 2.558 46 N HA 0.005 4.745 4.740 0.000 0.000 0.281 46 N C 0.786 176.376 175.510 0.133 0.000 1.219 46 N CA -0.427 52.680 53.050 0.096 0.000 0.942 46 N CB -0.722 37.809 38.487 0.073 0.000 1.241 46 N HN 0.035 nan 8.380 nan 0.000 0.511 47 F N 2.004 121.965 119.950 0.017 0.000 2.000 47 F HA -0.181 4.346 4.527 0.000 0.000 0.296 47 F C 1.881 177.701 175.800 0.033 0.000 1.159 47 F CA 1.242 59.250 58.000 0.013 0.000 1.183 47 F CB -0.338 38.648 39.000 -0.022 0.000 0.959 47 F HN -0.020 nan 8.300 nan 0.000 0.490 48 I N 1.398 121.631 120.570 -0.563 0.000 2.113 48 I HA -0.349 3.821 4.170 0.000 0.000 0.242 48 I C 2.797 178.731 176.117 -0.305 0.000 1.057 48 I CA 1.879 62.822 61.300 -0.595 0.000 1.314 48 I CB -2.161 35.700 38.000 -0.232 0.000 1.022 48 I HN 0.454 nan 8.210 nan 0.000 0.408 49 G N 0.569 109.278 108.800 -0.152 0.000 2.719 49 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 49 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 49 G C 1.783 176.610 174.900 -0.121 0.000 1.234 49 G CA 1.845 46.891 45.100 -0.091 0.000 0.788 49 G HN 0.317 nan 8.290 nan 0.000 0.619 50 V N 0.633 120.479 119.914 -0.113 0.000 2.237 50 V HA -0.197 3.923 4.120 0.000 0.000 0.245 50 V C 2.371 178.394 176.094 -0.119 0.000 1.046 50 V CA 2.529 64.739 62.300 -0.149 0.000 1.007 50 V CB -0.964 30.795 31.823 -0.107 0.000 0.638 50 V HN 0.659 nan 8.190 nan 0.000 0.445 51 H N 0.564 119.477 119.070 -0.262 0.000 2.304 51 H HA -0.291 4.265 4.556 0.000 0.000 0.287 51 H C 2.264 177.565 175.328 -0.045 0.000 1.112 51 H CA 2.735 58.642 56.048 -0.236 0.000 1.200 51 H CB -0.120 29.193 29.762 -0.749 0.000 1.349 51 H HN 0.530 nan 8.280 nan 0.000 0.477 52 E N -0.808 119.270 120.200 -0.203 0.000 2.158 52 E HA -0.104 4.246 4.350 0.000 0.000 0.191 52 E C 2.318 178.805 176.600 -0.188 0.000 0.982 52 E CA 0.656 56.936 56.400 -0.199 0.000 0.823 52 E CB -0.082 29.544 29.700 -0.124 0.000 0.766 52 E HN 0.595 nan 8.360 nan 0.000 0.468 53 M N 0.468 119.962 119.600 -0.177 0.000 2.279 53 M HA -0.150 4.330 4.480 0.000 0.000 0.264 53 M C 1.530 177.776 176.300 -0.091 0.000 1.062 53 M CA 1.361 56.550 55.300 -0.185 0.000 1.099 53 M CB 0.054 32.501 32.600 -0.256 0.000 1.394 53 M HN 0.108 nan 8.290 nan 0.000 0.426 54 I N -0.359 120.148 120.570 -0.104 0.000 2.333 54 I HA -0.227 3.943 4.170 0.000 0.000 0.246 54 I C 1.914 177.872 176.117 -0.264 0.000 1.106 54 I CA 0.647 61.886 61.300 -0.102 0.000 1.411 54 I CB -0.784 37.144 38.000 -0.121 0.000 1.082 54 I HN 0.218 nan 8.210 nan 0.000 0.420 55 D N 1.422 121.587 120.400 -0.393 0.000 2.154 55 D HA -0.192 4.448 4.640 0.000 0.000 0.190 55 D C -0.355 175.769 176.300 -0.294 0.000 1.003 55 D CA 1.982 55.721 54.000 -0.435 0.000 0.849 55 D CB -1.506 39.047 40.800 -0.412 0.000 0.942 55 D HN 0.220 nan 8.370 nan 0.000 0.446 56 P HA -0.142 nan 4.420 nan 0.000 0.215 56 P C 1.413 178.596 177.300 -0.195 0.000 1.157 56 P CA 1.696 64.696 63.100 -0.167 0.000 0.868 56 P CB -0.041 31.601 31.700 -0.097 0.000 0.788 57 Q N -0.289 119.384 119.800 -0.212 0.000 2.234 57 Q HA -0.121 4.219 4.340 0.000 0.000 0.206 57 Q C 1.745 177.533 176.000 -0.353 0.000 0.980 57 Q CA 1.532 57.122 55.803 -0.353 0.000 0.869 57 Q CB -1.105 27.119 28.738 -0.857 0.000 0.912 57 Q HN 0.032 nan 8.270 nan 0.000 0.436 58 V N 0.289 120.009 119.914 -0.324 0.000 2.273 58 V HA -0.133 3.987 4.120 0.000 0.000 0.242 58 V C 2.066 177.977 176.094 -0.306 0.000 1.035 58 V CA 1.775 63.900 62.300 -0.292 0.000 1.013 58 V CB -0.531 31.102 31.823 -0.315 0.000 0.652 58 V HN 0.335 nan 8.190 nan 0.000 0.452 59 E N -0.149 119.875 120.200 -0.293 0.000 2.396 59 E HA -0.205 4.145 4.350 0.000 0.000 0.200 59 E C 1.863 178.266 176.600 -0.329 0.000 1.023 59 E CA 0.952 57.183 56.400 -0.280 0.000 0.857 59 E CB -0.022 29.542 29.700 -0.226 0.000 0.775 59 E HN 0.385 nan 8.360 nan 0.000 0.525 60 L N -0.596 120.406 121.223 -0.367 0.000 2.221 60 L HA -0.025 4.315 4.340 0.000 0.000 0.202 60 L C 2.144 178.576 176.870 -0.729 0.000 1.074 60 L CA 0.897 55.424 54.840 -0.522 0.000 0.795 60 L CB -0.335 41.482 42.059 -0.403 0.000 0.960 60 L HN -0.166 nan 8.230 nan 0.000 0.458 61 V N 0.312 119.950 119.914 -0.460 0.000 2.358 61 V HA -0.213 3.907 4.120 0.000 0.000 0.246 61 V C 2.744 178.632 176.094 -0.344 0.000 1.047 61 V CA 1.880 63.971 62.300 -0.349 0.000 1.035 61 V CB -0.750 30.969 31.823 -0.172 0.000 0.658 61 V HN 0.467 nan 8.190 nan 0.000 0.452 62 R N 0.268 120.530 120.500 -0.396 0.000 2.193 62 R HA -0.118 4.222 4.340 0.000 0.000 0.229 62 R C 2.237 178.355 176.300 -0.303 0.000 1.110 62 R CA 1.365 57.207 56.100 -0.430 0.000 0.988 62 R CB -0.501 29.464 30.300 -0.559 0.000 0.871 62 R HN 0.565 nan 8.270 nan 0.000 0.458 63 G N -0.542 108.012 108.800 -0.409 0.000 2.422 63 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 63 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 63 G C 0.741 175.443 174.900 -0.330 0.000 1.140 63 G CA 0.343 45.202 45.100 -0.400 0.000 0.775 63 G HN 0.322 nan 8.290 nan 0.000 0.545 64 Y N 1.044 121.159 120.300 -0.309 0.000 2.561 64 Y HA 0.348 4.898 4.550 -0.000 0.000 0.291 64 Y C 2.761 178.688 175.900 0.044 0.000 1.141 64 Y CA -0.335 57.577 58.100 -0.312 0.000 1.303 64 Y CB -0.414 37.522 38.460 -0.874 0.000 1.015 64 Y HN 0.264 nan 8.280 nan 0.000 0.547 65 A N 0.246 123.156 122.820 0.150 0.000 1.832 65 A HA -0.198 4.122 4.320 0.000 0.000 0.214 65 A C 1.960 179.645 177.584 0.168 0.000 1.204 65 A CA 1.815 53.998 52.037 0.243 0.000 0.606 65 A CB -1.009 18.092 19.000 0.169 0.000 0.849 65 A HN 0.353 nan 8.150 nan 0.000 0.445 66 D N -0.649 119.797 120.400 0.076 0.000 2.133 66 D HA -0.207 4.433 4.640 0.000 0.000 0.195 66 D C 1.888 178.244 176.300 0.094 0.000 0.997 66 D CA 1.828 55.864 54.000 0.060 0.000 0.840 66 D CB -0.145 40.661 40.800 0.010 0.000 0.947 66 D HN 0.612 nan 8.370 nan 0.000 0.452 67 E N -0.778 119.496 120.200 0.123 0.000 2.038 67 E HA -0.170 4.180 4.350 0.000 0.000 0.195 67 E C 2.232 178.946 176.600 0.191 0.000 1.000 67 E CA 1.263 57.764 56.400 0.168 0.000 0.803 67 E CB 0.062 29.913 29.700 0.251 0.000 0.750 67 E HN 0.160 nan 8.360 nan 0.000 0.448 68 V N 1.115 121.183 119.914 0.256 0.000 2.237 68 V HA -0.291 3.829 4.120 0.000 0.000 0.245 68 V C 2.342 178.513 176.094 0.128 0.000 1.046 68 V CA 1.900 64.323 62.300 0.204 0.000 1.007 68 V CB -0.904 31.070 31.823 0.252 0.000 0.638 68 V HN 0.385 nan 8.190 nan 0.000 0.445 69 A N -0.217 122.679 122.820 0.126 0.000 1.859 69 A HA -0.305 4.015 4.320 0.000 0.000 0.217 69 A C 2.126 179.757 177.584 0.078 0.000 1.198 69 A CA 2.185 54.275 52.037 0.088 0.000 0.629 69 A CB -0.762 18.290 19.000 0.086 0.000 0.830 69 A HN 0.630 nan 8.150 nan 0.000 0.446 70 E N -1.218 119.030 120.200 0.080 0.000 2.273 70 E HA -0.257 4.093 4.350 0.000 0.000 0.198 70 E C 2.144 178.788 176.600 0.074 0.000 1.002 70 E CA 1.268 57.711 56.400 0.071 0.000 0.828 70 E CB -0.111 29.627 29.700 0.063 0.000 0.747 70 E HN 0.513 nan 8.360 nan 0.000 0.491 71 R N 1.111 121.658 120.500 0.078 0.000 2.080 71 R HA -0.015 4.325 4.340 0.000 0.000 0.222 71 R C 1.978 178.316 176.300 0.063 0.000 1.107 71 R CA 0.925 57.067 56.100 0.070 0.000 0.980 71 R CB -0.355 29.986 30.300 0.069 0.000 0.879 71 R HN 0.100 nan 8.270 nan 0.000 0.439 72 I N 0.714 121.317 120.570 0.055 0.000 2.127 72 I HA -0.279 3.891 4.170 0.000 0.000 0.241 72 I C 2.322 178.467 176.117 0.047 0.000 1.075 72 I CA 1.569 62.892 61.300 0.038 0.000 1.334 72 I CB -0.585 37.432 38.000 0.027 0.000 1.040 72 I HN 0.313 nan 8.210 nan 0.000 0.405 73 A N 0.502 123.359 122.820 0.062 0.000 1.948 73 A HA -0.242 4.078 4.320 0.000 0.000 0.220 73 A C 2.358 180.035 177.584 0.154 0.000 1.177 73 A CA 2.616 54.706 52.037 0.087 0.000 0.636 73 A CB -1.221 17.834 19.000 0.091 0.000 0.815 73 A HN 0.452 nan 8.150 nan 0.000 0.449 74 T N 0.448 115.087 114.554 0.142 0.000 2.759 74 T HA -0.112 4.238 4.350 0.000 0.000 0.269 74 T C 1.734 176.577 174.700 0.239 0.000 1.042 74 T CA 1.447 63.656 62.100 0.183 0.000 1.140 74 T CB -0.361 68.572 68.868 0.108 0.000 0.864 74 T HN 0.391 nan 8.240 nan 0.000 0.455 75 L N -0.168 121.133 121.223 0.130 0.000 2.141 75 L HA 0.087 4.427 4.340 0.000 0.000 0.209 75 L C 2.361 179.231 176.870 0.001 0.000 1.094 75 L CA 1.285 56.173 54.840 0.080 0.000 0.763 75 L CB -0.364 41.712 42.059 0.027 0.000 0.908 75 L HN 0.604 nan 8.230 nan 0.000 0.437 76 G N -1.841 106.907 108.800 -0.086 0.000 2.905 76 G HA2 -0.194 3.766 3.960 0.000 0.000 0.196 76 G HA3 -0.194 3.766 3.960 0.000 0.000 0.196 76 G C 0.491 175.234 174.900 -0.262 0.000 1.044 76 G CA -0.000 44.856 45.100 -0.406 0.000 0.778 76 G HN 0.331 nan 8.290 nan 0.000 0.474 77 K N 0.561 120.883 120.400 -0.131 0.000 2.136 77 K HA 0.798 5.118 4.320 0.000 0.000 0.237 77 K C 0.506 177.074 176.600 -0.054 0.000 1.048 77 K CA 0.637 56.870 56.287 -0.089 0.000 0.880 77 K CB 0.444 32.909 32.500 -0.059 0.000 1.105 77 K HN 1.303 nan 8.250 nan 0.000 0.507 78 S N 1.487 117.165 115.700 -0.036 0.000 2.566 78 S HA 0.539 5.009 4.470 0.000 0.000 0.324 78 S C -2.573 172.025 174.600 -0.002 0.000 1.081 78 S CA -1.592 56.600 58.200 -0.013 0.000 1.105 78 S CB 0.570 63.762 63.200 -0.013 0.000 0.981 78 S HN 0.528 nan 8.310 nan 0.000 0.464 79 P HA 0.182 nan 4.420 nan 0.000 0.266 79 P C -0.962 176.348 177.300 0.017 0.000 1.193 79 P CA -0.020 63.091 63.100 0.018 0.000 0.770 79 P CB 0.350 32.071 31.700 0.035 0.000 0.836 80 K N 1.242 121.651 120.400 0.015 0.000 2.502 80 K HA 0.559 4.879 4.320 0.000 0.000 0.254 80 K C -0.081 176.534 176.600 0.025 0.000 0.947 80 K CA -0.460 55.836 56.287 0.014 0.000 0.834 80 K CB 1.472 33.973 32.500 0.002 0.000 1.112 80 K HN 0.635 nan 8.250 nan 0.000 0.427 81 G N 2.195 111.016 108.800 0.035 0.000 4.803 81 G HA2 0.059 4.019 3.960 0.000 0.000 0.266 81 G HA3 0.059 4.019 3.960 0.000 0.000 0.266 81 G C -0.026 174.903 174.900 0.049 0.000 1.111 81 G CA -0.302 44.828 45.100 0.049 0.000 0.874 81 G HN 0.547 nan 8.290 nan 0.000 0.555 82 T N -2.147 112.428 114.554 0.035 0.000 2.902 82 T HA 0.471 4.821 4.350 0.000 0.000 0.280 82 T C -1.508 173.211 174.700 0.032 0.000 0.992 82 T CA -1.634 60.486 62.100 0.034 0.000 1.015 82 T CB 2.392 71.275 68.868 0.025 0.000 1.044 82 T HN -0.169 nan 8.240 nan 0.000 0.520 83 P HA -0.058 nan 4.420 nan 0.000 0.218 83 P C 1.661 178.975 177.300 0.023 0.000 1.146 83 P CA 1.242 64.361 63.100 0.031 0.000 0.813 83 P CB -0.317 31.403 31.700 0.033 0.000 0.778 84 G N 0.316 109.126 108.800 0.018 0.000 2.556 84 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 84 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 84 G C 1.697 176.598 174.900 0.002 0.000 1.258 84 G CA 1.050 46.155 45.100 0.009 0.000 0.811 84 G HN 0.280 nan 8.290 nan 0.000 0.557 85 A N 0.730 123.551 122.820 0.001 0.000 1.954 85 A HA -0.234 4.086 4.320 0.000 0.000 0.222 85 A C 2.398 179.974 177.584 -0.015 0.000 1.199 85 A CA 2.071 54.104 52.037 -0.008 0.000 0.657 85 A CB -0.591 18.409 19.000 -0.001 0.000 0.823 85 A HN 0.630 nan 8.150 nan 0.000 0.463 86 I N -1.212 119.358 120.570 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 -0.013 0.000 1.070 86 I CA 2.211 63.512 61.300 0.002 0.000 1.332 86 I CB -0.182 37.835 38.000 0.030 0.000 1.044 86 I HN 0.330 nan 8.210 nan 0.000 0.402 87 I N 1.372 121.942 120.570 0.001 0.000 2.623 87 I HA -0.305 3.865 4.170 0.000 0.000 0.261 87 I C 2.237 178.328 176.117 -0.043 0.000 1.204 87 I CA 1.682 62.980 61.300 -0.004 0.000 1.444 87 I CB -0.720 37.287 38.000 0.011 0.000 1.094 87 I HN 0.308 nan 8.210 nan 0.000 0.451 88 K N -0.172 120.197 120.400 -0.052 0.000 2.078 88 K HA -0.083 4.237 4.320 0.000 0.000 0.203 88 K C 1.719 178.252 176.600 -0.111 0.000 1.043 88 K CA 1.040 57.286 56.287 -0.068 0.000 0.960 88 K CB -0.158 32.313 32.500 -0.048 0.000 0.761 88 K HN 0.196 nan 8.250 nan 0.000 0.448 89 D N 1.552 121.883 120.400 -0.115 0.000 2.263 89 D HA -0.125 4.515 4.640 0.000 0.000 0.208 89 D C 0.587 176.727 176.300 -0.267 0.000 0.971 89 D CA 0.761 54.668 54.000 -0.154 0.000 0.867 89 D CB -0.053 40.673 40.800 -0.123 0.000 0.929 89 D HN 0.372 nan 8.370 nan 0.000 0.492 90 R N 0.801 121.103 120.500 -0.331 0.000 2.641 90 R HA 0.237 4.577 4.340 0.000 0.000 0.269 90 R C 0.144 176.035 176.300 -0.680 0.000 1.074 90 R CA 0.078 55.766 56.100 -0.688 0.000 1.133 90 R CB 0.157 30.057 30.300 -0.666 0.000 1.029 90 R HN -0.148 nan 8.270 nan 0.000 0.488 91 T N -0.500 113.454 114.554 -1.000 0.000 3.393 91 T HA 0.361 4.711 4.350 0.000 0.000 0.255 91 T C -0.913 173.612 174.700 -0.292 0.000 1.008 91 T CA -0.804 60.989 62.100 -0.511 0.000 1.053 91 T CB -0.664 67.999 68.868 -0.342 0.000 1.120 91 T HN 0.748 nan 8.240 nan 0.000 0.538 92 W N -0.738 120.567 121.300 0.007 0.000 2.874 92 W HA 0.740 5.400 4.660 -0.000 0.000 0.403 92 W C -1.926 174.605 176.519 0.020 0.000 1.144 92 W CA -1.107 56.248 57.345 0.018 0.000 1.175 92 W CB 0.100 29.576 29.460 0.028 0.000 1.483 92 W HN -0.150 nan 8.180 nan 0.000 0.591 93 D N 1.605 122.239 120.400 0.391 0.000 2.308 93 D HA 0.184 4.824 4.640 0.000 0.000 0.242 93 D C -0.629 175.803 176.300 0.220 0.000 1.059 93 D CA -0.257 53.886 54.000 0.237 0.000 0.830 93 D CB 1.535 42.417 40.800 0.137 0.000 1.161 93 D HN 0.430 nan 8.370 nan 0.000 0.494 94 D N 0.596 121.117 120.400 0.202 0.000 2.548 94 D HA -0.171 4.469 4.640 0.000 0.000 0.231 94 D C 0.119 176.494 176.300 0.125 0.000 1.142 94 D CA 0.005 54.090 54.000 0.143 0.000 0.866 94 D CB 0.204 41.064 40.800 0.101 0.000 1.190 94 D HN 0.233 nan 8.370 nan 0.000 0.469 95 Y N 2.086 122.365 120.300 -0.035 0.000 3.001 95 Y HA -0.214 4.336 4.550 0.000 0.000 0.374 95 Y C 1.176 177.101 175.900 0.041 0.000 1.222 95 Y CA 0.627 58.732 58.100 0.008 0.000 1.605 95 Y CB 0.098 38.578 38.460 0.033 0.000 1.091 95 Y HN 0.491 nan 8.280 nan 0.000 0.570 96 S N 2.689 118.273 115.700 -0.192 0.000 2.558 96 S HA 0.085 4.555 4.470 0.000 0.000 0.217 96 S C 0.206 174.715 174.600 -0.151 0.000 0.975 96 S CA 0.095 58.218 58.200 -0.127 0.000 0.912 96 S CB 0.050 63.188 63.200 -0.103 0.000 0.776 96 S HN 0.352 nan 8.310 nan 0.000 0.526 97 V N 3.485 123.187 119.914 -0.354 0.000 2.498 97 V HA 0.260 4.380 4.120 0.000 0.000 0.279 97 V C 0.501 176.739 176.094 0.240 0.000 1.048 97 V CA -0.403 61.798 62.300 -0.164 0.000 0.967 97 V CB 0.902 32.493 31.823 -0.388 0.000 0.988 97 V HN 0.235 nan 8.190 nan 0.000 0.473 98 E N 3.488 123.793 120.200 0.176 0.000 3.362 98 E HA 0.308 4.658 4.350 0.000 0.000 0.253 98 E C 0.295 177.029 176.600 0.224 0.000 0.962 98 E CA -1.035 55.501 56.400 0.227 0.000 1.399 98 E CB 0.418 30.195 29.700 0.127 0.000 1.668 98 E HN 0.564 nan 8.360 nan 0.000 0.563 99 R N 1.477 122.064 120.500 0.145 0.000 2.458 99 R HA 0.021 4.361 4.340 0.000 0.000 0.303 99 R C -0.542 175.822 176.300 0.106 0.000 1.013 99 R CA 0.677 56.863 56.100 0.143 0.000 1.026 99 R CB 0.188 30.523 30.300 0.059 0.000 0.948 99 R HN 0.359 nan 8.270 nan 0.000 0.417 100 D N 1.545 122.037 120.400 0.154 0.000 2.759 100 D HA 0.141 4.781 4.640 0.000 0.000 0.321 100 D C -0.598 175.732 176.300 0.049 0.000 1.267 100 D CA -0.222 53.772 54.000 -0.011 0.000 0.933 100 D CB 1.946 42.612 40.800 -0.222 0.000 1.431 100 D HN 0.646 nan 8.370 nan 0.000 0.504 101 T N -1.597 112.957 114.554 -0.001 0.000 2.701 101 T HA 0.185 4.535 4.350 0.000 0.000 0.303 101 T C 1.737 176.514 174.700 0.128 0.000 1.030 101 T CA -0.301 61.831 62.100 0.054 0.000 1.010 101 T CB 0.427 69.309 68.868 0.022 0.000 1.007 101 T HN 0.100 nan 8.240 nan 0.000 0.532 102 V N 1.556 121.555 119.914 0.142 0.000 2.237 102 V HA -0.167 3.953 4.120 0.000 0.000 0.245 102 V C 3.091 179.260 176.094 0.126 0.000 1.046 102 V CA 1.656 64.055 62.300 0.166 0.000 1.007 102 V CB -1.098 30.806 31.823 0.134 0.000 0.638 102 V HN 0.790 nan 8.190 nan 0.000 0.445 103 Q N 0.457 120.306 119.800 0.081 0.000 2.047 103 Q HA -0.307 4.033 4.340 0.000 0.000 0.211 103 Q C 2.434 178.459 176.000 0.043 0.000 1.005 103 Q CA 2.475 58.312 55.803 0.056 0.000 0.866 103 Q CB -1.277 27.482 28.738 0.035 0.000 0.938 103 Q HN 0.643 nan 8.270 nan 0.000 0.414 104 A N 1.901 124.721 122.820 -0.000 0.000 1.863 104 A HA -0.293 4.027 4.320 0.000 0.000 0.218 104 A C 1.973 179.541 177.584 -0.027 0.000 1.233 104 A CA 2.112 54.104 52.037 -0.074 0.000 0.655 104 A CB -1.253 17.624 19.000 -0.204 0.000 0.839 104 A HN 0.481 nan 8.150 nan 0.000 0.454 105 H N -0.323 118.826 119.070 0.130 0.000 2.265 105 H HA -0.136 4.420 4.556 0.000 0.000 0.295 105 H C 2.237 177.679 175.328 0.190 0.000 1.084 105 H CA 1.877 58.073 56.048 0.247 0.000 1.261 105 H CB -0.814 29.096 29.762 0.247 0.000 1.360 105 H HN 0.430 nan 8.280 nan 0.000 0.487 106 L N 0.214 121.569 121.223 0.220 0.000 2.021 106 L HA -0.264 4.076 4.340 0.000 0.000 0.215 106 L C 2.950 179.874 176.870 0.090 0.000 1.074 106 L CA 1.243 56.135 54.840 0.088 0.000 0.760 106 L CB -0.617 41.439 42.059 -0.004 0.000 0.889 106 L HN 0.261 nan 8.230 nan 0.000 0.433 107 A N -0.176 122.697 122.820 0.088 0.000 1.858 107 A HA -0.196 4.124 4.320 0.000 0.000 0.216 107 A C 2.537 180.184 177.584 0.105 0.000 1.190 107 A CA 1.901 53.981 52.037 0.072 0.000 0.617 107 A CB -0.848 18.179 19.000 0.045 0.000 0.827 107 A HN 0.425 nan 8.150 nan 0.000 0.443 108 A N -0.886 122.017 122.820 0.139 0.000 1.908 108 A HA -0.072 4.248 4.320 0.000 0.000 0.218 108 A C 2.126 179.888 177.584 0.297 0.000 1.181 108 A CA 1.799 53.947 52.037 0.185 0.000 0.627 108 A CB -0.601 18.492 19.000 0.155 0.000 0.818 108 A HN 0.524 nan 8.150 nan 0.000 0.445 109 L N 0.179 121.600 121.223 0.330 0.000 2.093 109 L HA -0.151 4.189 4.340 0.000 0.000 0.208 109 L C 2.059 179.072 176.870 0.239 0.000 1.085 109 L CA 2.351 57.360 54.840 0.282 0.000 0.755 109 L CB -0.585 41.591 42.059 0.195 0.000 0.904 109 L HN 0.519 nan 8.230 nan 0.000 0.435 110 D N -0.626 119.863 120.400 0.149 0.000 2.126 110 D HA -0.246 4.394 4.640 0.000 0.000 0.190 110 D C 2.059 178.461 176.300 0.170 0.000 1.001 110 D CA 1.818 55.890 54.000 0.119 0.000 0.841 110 D CB -0.088 40.759 40.800 0.078 0.000 0.949 110 D HN 0.200 nan 8.370 nan 0.000 0.446 111 L N 0.097 121.407 121.223 0.145 0.000 2.046 111 L HA -0.124 4.216 4.340 0.000 0.000 0.208 111 L C 2.750 179.688 176.870 0.113 0.000 1.077 111 L CA 0.873 55.785 54.840 0.121 0.000 0.747 111 L CB -1.024 41.091 42.059 0.094 0.000 0.896 111 L HN 0.041 nan 8.230 nan 0.000 0.432 112 V N -1.753 118.238 119.914 0.127 0.000 2.287 112 V HA -0.339 3.781 4.120 0.000 0.000 0.248 112 V C 2.298 178.395 176.094 0.005 0.000 1.053 112 V CA 1.727 64.029 62.300 0.003 0.000 1.027 112 V CB -0.971 30.867 31.823 0.026 0.000 0.646 112 V HN 0.306 nan 8.190 nan 0.000 0.447 113 Y N 0.984 121.298 120.300 0.023 0.000 2.352 113 Y HA -0.144 4.406 4.550 0.000 0.000 0.292 113 Y C 2.460 178.401 175.900 0.069 0.000 1.136 113 Y CA 1.416 59.556 58.100 0.067 0.000 1.227 113 Y CB -0.721 37.822 38.460 0.139 0.000 0.991 113 Y HN 0.307 nan 8.280 nan 0.000 0.545 114 N N -0.394 118.420 118.700 0.190 0.000 2.043 114 N HA -0.157 4.583 4.740 0.000 0.000 0.193 114 N C 2.192 177.763 175.510 0.102 0.000 1.037 114 N CA 1.704 54.835 53.050 0.135 0.000 0.851 114 N CB -1.018 37.537 38.487 0.113 0.000 1.027 114 N HN 0.366 nan 8.380 nan 0.000 0.422 115 G N -0.389 108.458 108.800 0.078 0.000 2.498 115 G HA2 -0.118 3.842 3.960 0.000 0.000 0.219 115 G HA3 -0.118 3.842 3.960 0.000 0.000 0.219 115 G C 1.409 176.380 174.900 0.119 0.000 1.119 115 G CA 0.670 45.836 45.100 0.110 0.000 0.766 115 G HN 0.202 nan 8.290 nan 0.000 0.552 116 V N 0.602 120.531 119.914 0.024 0.000 2.685 116 V HA 0.076 4.196 4.120 0.000 0.000 0.244 116 V C 2.638 178.766 176.094 0.057 0.000 1.054 116 V CA 0.711 63.022 62.300 0.017 0.000 1.076 116 V CB -0.110 31.618 31.823 -0.159 0.000 0.725 116 V HN 0.353 nan 8.190 nan 0.000 0.467 117 I N 0.001 120.615 120.570 0.073 0.000 2.353 117 I HA -0.187 3.983 4.170 0.000 0.000 0.248 117 I C 2.506 178.667 176.117 0.075 0.000 1.119 117 I CA 1.497 62.852 61.300 0.092 0.000 1.417 117 I CB -0.261 37.815 38.000 0.126 0.000 1.078 117 I HN 0.374 nan 8.210 nan 0.000 0.421 118 E N 1.326 121.573 120.200 0.079 0.000 2.017 118 E HA -0.265 4.085 4.350 0.000 0.000 0.193 118 E C 1.678 178.311 176.600 0.056 0.000 0.997 118 E CA 1.835 58.275 56.400 0.067 0.000 0.804 118 E CB 0.038 29.784 29.700 0.075 0.000 0.757 118 E HN 0.354 nan 8.360 nan 0.000 0.448 119 D N -0.612 119.831 120.400 0.071 0.000 2.190 119 D HA -0.155 4.485 4.640 0.000 0.000 0.200 119 D C 1.801 178.112 176.300 0.019 0.000 0.992 119 D CA 1.571 55.601 54.000 0.050 0.000 0.854 119 D CB -0.154 40.694 40.800 0.081 0.000 0.936 119 D HN 0.145 nan 8.370 nan 0.000 0.462 120 T N 0.044 114.614 114.554 0.027 0.000 2.668 120 T HA -0.081 4.269 4.350 0.000 0.000 0.262 120 T C 1.904 176.604 174.700 0.000 0.000 1.045 120 T CA 0.615 62.719 62.100 0.007 0.000 1.152 120 T CB -0.001 68.887 68.868 0.035 0.000 0.864 120 T HN 0.053 nan 8.240 nan 0.000 0.419 121 R N 1.337 121.846 120.500 0.016 0.000 2.133 121 R HA -0.172 4.168 4.340 0.000 0.000 0.245 121 R C 2.909 179.209 176.300 0.001 0.000 1.137 121 R CA 2.317 58.423 56.100 0.010 0.000 0.947 121 R CB -1.017 29.296 30.300 0.021 0.000 0.865 121 R HN 0.513 nan 8.270 nan 0.000 0.437 122 K N 0.698 121.100 120.400 0.004 0.000 2.032 122 K HA -0.111 4.209 4.320 0.000 0.000 0.209 122 K C 2.255 178.847 176.600 -0.014 0.000 1.048 122 K CA 2.046 58.331 56.287 -0.003 0.000 0.927 122 K CB -1.083 31.418 32.500 0.001 0.000 0.712 122 K HN 0.247 nan 8.250 nan 0.000 0.441 123 S N 0.356 116.043 115.700 -0.021 0.000 2.419 123 S HA -0.022 4.448 4.470 0.000 0.000 0.235 123 S C 1.956 176.534 174.600 -0.037 0.000 1.019 123 S CA 1.274 59.453 58.200 -0.035 0.000 0.982 123 S CB -0.441 62.729 63.200 -0.051 0.000 0.789 123 S HN 0.506 nan 8.310 nan 0.000 0.490 124 I N 0.742 121.293 120.570 -0.032 0.000 2.206 124 I HA -0.110 4.060 4.170 0.000 0.000 0.239 124 I C 2.614 178.717 176.117 -0.024 0.000 1.078 124 I CA 1.141 62.421 61.300 -0.033 0.000 1.367 124 I CB -0.430 37.553 38.000 -0.029 0.000 1.078 124 I HN 0.208 nan 8.210 nan 0.000 0.413 125 E N 1.592 121.782 120.200 -0.017 0.000 2.097 125 E HA -0.295 4.055 4.350 0.000 0.000 0.196 125 E C 2.088 178.680 176.600 -0.015 0.000 1.000 125 E CA 1.667 58.059 56.400 -0.013 0.000 0.804 125 E CB -0.095 29.600 29.700 -0.008 0.000 0.740 125 E HN 0.183 nan 8.360 nan 0.000 0.454 126 K N -0.525 119.864 120.400 -0.017 0.000 2.283 126 K HA -0.048 4.272 4.320 0.000 0.000 0.202 126 K C 1.801 178.389 176.600 -0.020 0.000 1.048 126 K CA 0.791 57.067 56.287 -0.018 0.000 0.948 126 K CB 0.021 32.508 32.500 -0.021 0.000 0.742 126 K HN 0.212 nan 8.250 nan 0.000 0.458 127 L N -0.029 121.181 121.223 -0.023 0.000 2.270 127 L HA -0.034 4.306 4.340 0.000 0.000 0.210 127 L C 2.086 178.945 176.870 -0.018 0.000 1.104 127 L CA 0.512 55.338 54.840 -0.023 0.000 0.804 127 L CB -0.125 41.916 42.059 -0.030 0.000 0.937 127 L HN 0.226 nan 8.230 nan 0.000 0.450 128 E N 0.421 120.611 120.200 -0.016 0.000 2.333 128 E HA -0.256 4.094 4.350 0.000 0.000 0.200 128 E C 1.176 177.770 176.600 -0.010 0.000 1.010 128 E CA 1.355 57.748 56.400 -0.013 0.000 0.841 128 E CB 0.188 29.882 29.700 -0.011 0.000 0.757 128 E HN 0.455 nan 8.360 nan 0.000 0.508 129 D N -0.799 119.594 120.400 -0.011 0.000 2.355 129 D HA 0.030 4.670 4.640 0.000 0.000 0.206 129 D C 1.718 178.013 176.300 -0.009 0.000 1.010 129 D CA 0.227 54.221 54.000 -0.009 0.000 0.875 129 D CB 0.330 41.125 40.800 -0.009 0.000 0.966 129 D HN 0.267 nan 8.370 nan 0.000 0.512 130 L N 0.100 121.316 121.223 -0.011 0.000 2.042 130 L HA 0.094 4.434 4.340 0.000 0.000 0.204 130 L C 0.594 177.460 176.870 -0.008 0.000 1.130 130 L CA 0.611 55.444 54.840 -0.010 0.000 0.779 130 L CB -0.032 42.019 42.059 -0.014 0.000 0.918 130 L HN -0.149 nan 8.230 nan 0.000 0.450 131 D N -1.091 119.304 120.400 -0.009 0.000 2.620 131 D HA 0.269 4.909 4.640 0.000 0.000 0.252 131 D C 0.496 176.791 176.300 -0.008 0.000 1.207 131 D CA -0.301 53.696 54.000 -0.006 0.000 0.884 131 D CB 1.518 42.316 40.800 -0.003 0.000 1.262 131 D HN 0.050 nan 8.370 nan 0.000 0.552 132 L N 2.876 124.095 121.223 -0.006 0.000 2.131 132 L HA -0.108 4.232 4.340 0.000 0.000 0.210 132 L C 2.115 178.981 176.870 -0.007 0.000 1.092 132 L CA 0.698 55.534 54.840 -0.007 0.000 0.759 132 L CB -0.152 41.905 42.059 -0.004 0.000 0.903 132 L HN 0.417 nan 8.230 nan 0.000 0.435 133 V N -1.240 118.673 119.914 -0.002 0.000 2.237 133 V HA -0.270 3.850 4.120 0.000 0.000 0.245 133 V C 2.309 178.400 176.094 -0.006 0.000 1.046 133 V CA 2.046 64.347 62.300 0.002 0.000 1.007 133 V CB -0.536 31.293 31.823 0.010 0.000 0.638 133 V HN 0.362 nan 8.190 nan 0.000 0.445 134 S N -0.962 114.733 115.700 -0.009 0.000 2.571 134 S HA -0.202 4.268 4.470 0.000 0.000 0.245 134 S C 1.698 176.272 174.600 -0.044 0.000 0.976 134 S CA 1.159 59.347 58.200 -0.021 0.000 0.954 134 S CB -0.259 62.931 63.200 -0.017 0.000 0.756 134 S HN 0.652 nan 8.310 nan 0.000 0.535 135 Q N 0.873 120.651 119.800 -0.036 0.000 2.263 135 Q HA -0.038 4.302 4.340 0.000 0.000 0.196 135 Q C 1.641 177.610 176.000 -0.051 0.000 0.965 135 Q CA 0.739 56.514 55.803 -0.046 0.000 0.851 135 Q CB -0.210 28.510 28.738 -0.030 0.000 0.948 135 Q HN 0.366 nan 8.270 nan 0.000 0.516 136 D N 0.615 120.998 120.400 -0.028 0.000 2.203 136 D HA -0.222 4.418 4.640 0.000 0.000 0.199 136 D C 1.956 178.239 176.300 -0.028 0.000 0.997 136 D CA 1.076 55.065 54.000 -0.017 0.000 0.863 136 D CB -0.120 40.680 40.800 0.001 0.000 0.928 136 D HN 0.277 nan 8.370 nan 0.000 0.458 137 L N -0.414 120.780 121.223 -0.047 0.000 1.961 137 L HA -0.156 4.184 4.340 0.000 0.000 0.210 137 L C 2.255 178.948 176.870 -0.295 0.000 1.072 137 L CA 0.998 55.788 54.840 -0.083 0.000 0.749 137 L CB -0.342 41.681 42.059 -0.060 0.000 0.889 137 L HN 0.147 nan 8.230 nan 0.000 0.432 138 L N -0.013 121.020 121.223 -0.316 0.000 2.081 138 L HA -0.283 4.057 4.340 0.000 0.000 0.212 138 L C 2.539 179.262 176.870 -0.246 0.000 1.080 138 L CA 1.906 56.507 54.840 -0.399 0.000 0.754 138 L CB -0.899 41.034 42.059 -0.209 0.000 0.893 138 L HN 0.418 nan 8.230 nan 0.000 0.433 139 I N -0.360 120.135 120.570 -0.125 0.000 2.076 139 I HA -0.355 3.815 4.170 0.000 0.000 0.237 139 I C 2.754 178.859 176.117 -0.020 0.000 1.059 139 I CA 1.388 62.657 61.300 -0.052 0.000 1.317 139 I CB -0.547 37.437 38.000 -0.027 0.000 1.037 139 I HN 0.231 nan 8.210 nan 0.000 0.398 140 A N 0.435 123.261 122.820 0.009 0.000 1.923 140 A HA -0.348 3.972 4.320 0.000 0.000 0.222 140 A C 2.107 179.748 177.584 0.095 0.000 1.258 140 A CA 2.513 54.599 52.037 0.082 0.000 0.670 140 A CB -1.737 17.353 19.000 0.151 0.000 0.834 140 A HN 0.591 nan 8.150 nan 0.000 0.470 141 H N -0.960 117.968 119.070 -0.238 0.000 2.319 141 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 141 H C 2.619 177.818 175.328 -0.215 0.000 1.097 141 H CA 0.852 56.580 56.048 -0.533 0.000 1.285 141 H CB -0.217 29.101 29.762 -0.739 0.000 1.368 141 H HN 0.613 nan 8.280 nan 0.000 0.495 142 A N 1.298 124.138 122.820 0.034 0.000 1.884 142 A HA -0.247 4.073 4.320 0.000 0.000 0.219 142 A C 2.764 180.390 177.584 0.070 0.000 1.197 142 A CA 1.940 54.009 52.037 0.053 0.000 0.637 142 A CB -1.556 17.463 19.000 0.031 0.000 0.827 142 A HN 0.547 nan 8.150 nan 0.000 0.450 143 G N -0.977 107.856 108.800 0.055 0.000 2.556 143 G HA2 -0.329 3.631 3.960 0.000 0.000 0.220 143 G HA3 -0.329 3.631 3.960 0.000 0.000 0.220 143 G C 1.512 176.464 174.900 0.088 0.000 1.156 143 G CA 1.635 46.769 45.100 0.056 0.000 0.766 143 G HN 0.580 nan 8.290 nan 0.000 0.583 144 E N -0.693 119.583 120.200 0.126 0.000 2.122 144 E HA 0.094 4.444 4.350 0.000 0.000 0.190 144 E C 2.564 179.314 176.600 0.249 0.000 0.977 144 E CA -0.082 56.430 56.400 0.186 0.000 0.820 144 E CB -0.155 29.686 29.700 0.235 0.000 0.770 144 E HN 0.195 nan 8.360 nan 0.000 0.462 145 L N 1.145 122.505 121.223 0.228 0.000 1.970 145 L HA -0.180 4.160 4.340 0.000 0.000 0.212 145 L C 2.056 179.160 176.870 0.391 0.000 1.071 145 L CA 1.916 56.959 54.840 0.338 0.000 0.751 145 L CB -1.240 40.951 42.059 0.220 0.000 0.889 145 L HN 0.262 nan 8.230 nan 0.000 0.432 146 E N -0.592 119.756 120.200 0.246 0.000 2.070 146 E HA -0.269 4.081 4.350 0.000 0.000 0.197 146 E C 2.221 178.922 176.600 0.168 0.000 1.004 146 E CA 1.379 57.897 56.400 0.196 0.000 0.805 146 E CB -0.073 29.691 29.700 0.107 0.000 0.744 146 E HN 0.319 nan 8.360 nan 0.000 0.451 147 K N 0.543 121.021 120.400 0.131 0.000 1.991 147 K HA -0.205 4.115 4.320 0.000 0.000 0.212 147 K C 2.122 178.771 176.600 0.082 0.000 1.049 147 K CA 1.447 57.767 56.287 0.056 0.000 0.932 147 K CB -0.350 32.163 32.500 0.021 0.000 0.717 147 K HN 0.092 nan 8.250 nan 0.000 0.441 148 F N 2.289 122.284 119.950 0.075 0.000 2.120 148 F HA -0.293 4.234 4.527 0.000 0.000 0.300 148 F C 2.655 178.457 175.800 0.003 0.000 1.095 148 F CA 2.163 60.249 58.000 0.144 0.000 1.249 148 F CB -0.386 38.699 39.000 0.141 0.000 0.995 148 F HN 0.261 nan 8.300 nan 0.000 0.480 149 Q N -0.450 119.375 119.800 0.042 0.000 2.077 149 Q HA -0.323 4.017 4.340 0.000 0.000 0.206 149 Q C 2.196 178.132 176.000 -0.106 0.000 0.989 149 Q CA 2.408 58.135 55.803 -0.126 0.000 0.853 149 Q CB -0.880 27.929 28.738 0.118 0.000 0.907 149 Q HN 0.670 nan 8.270 nan 0.000 0.418 150 W N 0.611 121.793 121.300 -0.196 0.000 2.304 150 W HA -0.290 4.370 4.660 0.000 0.000 0.315 150 W C 1.555 177.971 176.519 -0.171 0.000 1.233 150 W CA 1.950 59.177 57.345 -0.196 0.000 1.261 150 W CB -0.836 28.464 29.460 -0.267 0.000 1.150 150 W HN 0.234 nan 8.180 nan 0.000 0.494 151 F N 0.351 120.062 119.950 -0.399 0.000 2.065 151 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 151 F C 2.486 177.979 175.800 -0.512 0.000 1.112 151 F CA 2.189 59.822 58.000 -0.611 0.000 1.212 151 F CB -1.555 37.090 39.000 -0.591 0.000 0.975 151 F HN -0.253 nan 8.300 nan 0.000 0.476 152 V N 0.184 119.838 119.914 -0.433 0.000 2.231 152 V HA -0.342 3.778 4.120 0.000 0.000 0.248 152 V C 2.459 178.453 176.094 -0.166 0.000 1.054 152 V CA 2.242 64.311 62.300 -0.386 0.000 1.015 152 V CB -0.795 30.791 31.823 -0.395 0.000 0.638 152 V HN 0.249 nan 8.190 nan 0.000 0.444 153 R N 0.263 120.678 120.500 -0.142 0.000 2.083 153 R HA -0.150 4.190 4.340 0.000 0.000 0.237 153 R C 2.419 178.667 176.300 -0.086 0.000 1.137 153 R CA 1.529 57.589 56.100 -0.066 0.000 0.951 153 R CB -0.777 29.520 30.300 -0.005 0.000 0.851 153 R HN 0.542 nan 8.270 nan 0.000 0.434 154 A N 0.543 123.220 122.820 -0.238 0.000 2.139 154 A HA -0.202 4.118 4.320 0.000 0.000 0.221 154 A C 1.305 178.779 177.584 -0.183 0.000 1.159 154 A CA 1.567 53.434 52.037 -0.284 0.000 0.662 154 A CB -0.607 18.017 19.000 -0.628 0.000 0.796 154 A HN 0.366 nan 8.150 nan 0.000 0.463 155 H N -1.206 117.751 119.070 -0.188 0.000 2.551 155 H HA 0.267 4.823 4.556 -0.000 0.000 0.266 155 H C 1.292 176.574 175.328 -0.076 0.000 0.977 155 H CA 0.976 56.949 56.048 -0.126 0.000 1.163 155 H CB 0.093 29.782 29.762 -0.122 0.000 1.381 155 H HN 0.454 nan 8.280 nan 0.000 0.581 156 L N -0.703 120.537 121.223 0.029 0.000 2.731 156 L HA 0.202 4.542 4.340 0.000 0.000 0.240 156 L C 0.569 177.441 176.870 0.004 0.000 1.120 156 L CA -0.026 54.827 54.840 0.021 0.000 0.913 156 L CB 0.460 42.535 42.059 0.026 0.000 1.213 156 L HN 0.124 nan 8.230 nan 0.000 0.515 157 E N 0.210 120.404 120.200 -0.011 0.000 2.391 157 E HA 0.145 4.495 4.350 0.000 0.000 0.255 157 E C 0.047 176.643 176.600 -0.007 0.000 1.187 157 E CA -0.043 56.354 56.400 -0.004 0.000 0.941 157 E CB 1.244 30.943 29.700 -0.002 0.000 1.010 157 E HN 0.009 nan 8.360 nan 0.000 0.458 158 S N -0.650 115.051 115.700 0.001 0.000 2.638 158 S HA 0.406 4.876 4.470 0.000 0.000 0.256 158 S C 0.760 175.360 174.600 0.000 0.000 1.089 158 S CA 0.218 58.418 58.200 0.000 0.000 1.020 158 S CB 0.711 63.914 63.200 0.005 0.000 1.252 158 S HN 0.520 nan 8.310 nan 0.000 0.542 159 A N -0.587 122.235 122.820 0.002 0.000 2.235 159 A HA 0.530 4.850 4.320 0.000 0.000 0.208 159 A C 0.913 178.502 177.584 0.009 0.000 1.172 159 A CA 0.946 52.985 52.037 0.003 0.000 0.786 159 A CB -1.201 17.800 19.000 0.003 0.000 0.804 159 A HN 1.263 nan 8.150 nan 0.000 0.479 160 G N 0.000 108.807 108.800 0.012 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