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 3nx1_1_A DATA FIRST_RESID 5 DATA SEQUENCE DKHDLSGFVG KHLVYTYDNG WNYEIYVKND NTIDYRIHSG LVGNRWVKDQ DATA SEQUENCE EAYIVRVGES IYKISWTEPT GTDVSLIVNL GDSLFHGTIF FPRWVMNNPE DATA SEQUENCE PTVCFQNDHI PLMNSYREAG PAYPTEVIDE FATITFVRDC GANNESVIAC DATA SEQUENCE AASELPKNFP DN 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.276 176.300 -0.041 0.000 2.045 5 D CA 0.000 54.002 54.000 0.004 0.000 0.868 5 D CB 0.000 40.831 40.800 0.051 0.000 0.688 6 K N 1.770 122.077 120.400 -0.155 0.000 2.519 6 K HA -0.069 4.522 4.320 0.451 0.000 0.196 6 K C 0.393 176.800 176.600 -0.321 0.000 1.041 6 K CA 0.850 56.969 56.287 -0.280 0.000 0.954 6 K CB -0.018 32.250 32.500 -0.386 0.000 0.774 6 K HN 0.381 nan 8.250 nan 0.000 0.480 7 H N 0.371 119.475 119.070 0.056 0.000 2.505 7 H HA 0.151 4.977 4.556 0.451 0.000 0.286 7 H C -0.655 174.726 175.328 0.089 0.000 1.072 7 H CA -0.244 55.846 56.048 0.071 0.000 1.141 7 H CB 0.331 30.125 29.762 0.054 0.000 1.550 7 H HN 0.223 nan 8.280 nan 0.000 0.547 8 D N 1.184 121.683 120.400 0.165 0.000 2.460 8 D HA 0.138 5.049 4.640 0.451 0.000 0.232 8 D C 0.610 177.040 176.300 0.216 0.000 1.079 8 D CA -0.409 53.688 54.000 0.161 0.000 0.864 8 D CB 0.774 41.650 40.800 0.126 0.000 1.048 8 D HN 0.146 nan 8.370 nan 0.000 0.523 9 L N 2.593 123.932 121.223 0.193 0.000 2.653 9 L HA 0.080 4.691 4.340 0.451 0.000 0.231 9 L C 2.106 179.035 176.870 0.098 0.000 1.153 9 L CA -0.188 54.764 54.840 0.186 0.000 0.933 9 L CB -0.006 42.159 42.059 0.176 0.000 1.175 9 L HN 0.296 nan 8.230 nan 0.000 0.473 10 S N 1.000 116.764 115.700 0.107 0.000 2.389 10 S HA -0.212 4.529 4.470 0.451 0.000 0.231 10 S C 1.824 176.456 174.600 0.054 0.000 1.052 10 S CA 1.985 60.230 58.200 0.075 0.000 1.053 10 S CB -0.128 63.128 63.200 0.092 0.000 0.886 10 S HN 0.642 nan 8.310 nan 0.000 0.456 11 G N -1.896 106.950 108.800 0.077 0.000 3.042 11 G HA2 0.215 4.445 3.960 0.451 0.000 0.212 11 G HA3 0.215 4.445 3.960 0.451 0.000 0.212 11 G C 0.744 175.637 174.900 -0.011 0.000 1.166 11 G CA -0.006 45.140 45.100 0.076 0.000 0.767 11 G HN 0.539 nan 8.290 nan 0.000 0.546 12 F N 0.229 119.946 119.950 -0.389 0.000 2.699 12 F HA 0.383 5.180 4.527 0.450 0.000 0.295 12 F C 0.833 176.485 175.800 -0.247 0.000 1.052 12 F CA -0.550 57.136 58.000 -0.522 0.000 1.239 12 F CB 0.598 38.833 39.000 -1.274 0.000 1.018 12 F HN -0.165 nan 8.300 nan 0.000 0.627 13 V N 2.248 122.027 119.914 -0.226 0.000 2.557 13 V HA 0.308 4.698 4.120 0.451 0.000 0.301 13 V C 1.228 177.222 176.094 -0.166 0.000 1.026 13 V CA 1.562 63.725 62.300 -0.227 0.000 1.137 13 V CB -0.036 31.734 31.823 -0.089 0.000 0.917 13 V HN 0.722 nan 8.190 nan 0.000 0.484 14 G N 4.006 112.702 108.800 -0.173 0.000 2.213 14 G HA2 -0.188 4.042 3.960 0.451 0.000 0.226 14 G HA3 -0.188 4.042 3.960 0.451 0.000 0.226 14 G C 0.312 175.289 174.900 0.128 0.000 0.992 14 G CA -0.273 44.865 45.100 0.062 0.000 0.632 14 G HN 0.541 nan 8.290 nan 0.000 0.511 15 K N 1.293 121.649 120.400 -0.072 0.000 2.447 15 K HA 0.182 4.772 4.320 0.451 0.000 0.281 15 K C -0.325 176.394 176.600 0.197 0.000 1.031 15 K CA -0.012 56.265 56.287 -0.017 0.000 1.019 15 K CB 0.434 32.813 32.500 -0.201 0.000 0.918 15 K HN 0.652 nan 8.250 nan 0.000 0.476 16 H N 3.901 123.058 119.070 0.144 0.000 2.589 16 H HA 0.421 5.247 4.556 0.450 0.000 0.335 16 H C -1.270 174.182 175.328 0.206 0.000 1.019 16 H CA -0.845 55.349 56.048 0.243 0.000 1.213 16 H CB 0.776 30.669 29.762 0.219 0.000 1.472 16 H HN 0.335 nan 8.280 nan 0.000 0.508 17 L N 5.502 126.850 121.223 0.207 0.000 2.431 17 L HA 0.393 5.003 4.340 0.451 0.000 0.266 17 L C -0.977 176.075 176.870 0.303 0.000 0.978 17 L CA -0.890 54.076 54.840 0.209 0.000 0.822 17 L CB 2.334 44.589 42.059 0.327 0.000 1.310 17 L HN 0.346 nan 8.230 nan 0.000 0.409 18 V N 2.659 122.718 119.914 0.241 0.000 2.555 18 V HA 0.675 5.066 4.120 0.451 0.000 0.302 18 V C -1.154 175.014 176.094 0.124 0.000 1.038 18 V CA -0.656 61.724 62.300 0.133 0.000 0.887 18 V CB 1.636 33.486 31.823 0.046 0.000 0.991 18 V HN 0.693 nan 8.190 nan 0.000 0.434 19 Y N 0.655 120.872 120.300 -0.138 0.000 2.604 19 Y HA 0.752 5.571 4.550 0.449 0.000 0.331 19 Y C -0.762 174.989 175.900 -0.248 0.000 1.158 19 Y CA -1.097 56.851 58.100 -0.253 0.000 1.056 19 Y CB 1.493 39.621 38.460 -0.553 0.000 1.330 19 Y HN 0.370 nan 8.280 nan 0.000 0.457 20 T N 2.327 116.814 114.554 -0.111 0.000 2.815 20 T HA 0.358 4.979 4.350 0.451 0.000 0.289 20 T C -0.963 173.750 174.700 0.021 0.000 1.000 20 T CA -0.605 61.472 62.100 -0.039 0.000 0.958 20 T CB 0.177 69.061 68.868 0.027 0.000 0.944 20 T HN 0.596 nan 8.240 nan 0.000 0.442 21 Y N 1.903 122.286 120.300 0.139 0.000 2.683 21 Y HA -0.070 4.755 4.550 0.457 0.000 0.340 21 Y C 1.772 177.703 175.900 0.051 0.000 1.245 21 Y CA -0.379 57.773 58.100 0.086 0.000 1.485 21 Y CB 0.494 38.971 38.460 0.027 0.000 1.328 21 Y HN 0.660 nan 8.280 nan 0.000 0.603 22 D N 1.263 121.821 120.400 0.264 0.000 2.239 22 D HA -0.229 4.682 4.640 0.451 0.000 0.202 22 D C 1.376 177.705 176.300 0.048 0.000 0.993 22 D CA 1.646 55.731 54.000 0.142 0.000 0.874 22 D CB -0.326 40.566 40.800 0.154 0.000 0.922 22 D HN 0.628 nan 8.370 nan 0.000 0.464 23 N N -0.294 118.371 118.700 -0.058 0.000 2.571 23 N HA 0.003 5.013 4.740 0.451 0.000 0.189 23 N C 1.439 176.964 175.510 0.024 0.000 1.154 23 N CA 1.096 54.047 53.050 -0.166 0.000 0.907 23 N CB -0.122 38.048 38.487 -0.529 0.000 0.977 23 N HN 0.213 nan 8.380 nan 0.000 0.449 24 G N -1.617 107.270 108.800 0.145 0.000 2.253 24 G HA2 -0.267 3.963 3.960 0.451 0.000 0.251 24 G HA3 -0.267 3.963 3.960 0.451 0.000 0.251 24 G C -0.459 174.692 174.900 0.419 0.000 0.998 24 G CA 0.081 45.326 45.100 0.241 0.000 0.621 24 G HN 0.284 nan 8.290 nan 0.000 0.524 25 W N 1.653 123.088 121.300 0.226 0.000 2.322 25 W HA 0.600 5.524 4.660 0.441 0.000 0.328 25 W C 0.466 177.171 176.519 0.309 0.000 1.395 25 W CA -0.822 56.707 57.345 0.307 0.000 1.267 25 W CB -0.114 29.643 29.460 0.494 0.000 1.259 25 W HN 0.286 nan 8.180 nan 0.000 0.560 26 N N 2.695 121.593 118.700 0.330 0.000 2.400 26 N HA 0.446 5.456 4.740 0.451 0.000 0.288 26 N C -1.744 173.731 175.510 -0.058 0.000 1.024 26 N CA -0.449 52.638 53.050 0.061 0.000 0.894 26 N CB 0.807 39.271 38.487 -0.038 0.000 1.173 26 N HN 0.245 nan 8.380 nan 0.000 0.487 27 Y N -0.032 120.004 120.300 -0.440 0.000 2.609 27 Y HA 0.406 5.226 4.550 0.449 0.000 0.336 27 Y C -0.674 174.863 175.900 -0.605 0.000 1.129 27 Y CA -0.820 57.014 58.100 -0.443 0.000 1.040 27 Y CB 1.989 40.037 38.460 -0.687 0.000 1.310 27 Y HN 0.532 nan 8.280 nan 0.000 0.460 28 E N 2.377 122.630 120.200 0.088 0.000 2.321 28 E HA 0.516 5.136 4.350 0.451 0.000 0.281 28 E C -2.173 174.767 176.600 0.566 0.000 0.910 28 E CA -0.502 56.091 56.400 0.322 0.000 0.770 28 E CB 1.970 31.970 29.700 0.499 0.000 1.225 28 E HN 0.587 nan 8.360 nan 0.000 0.417 29 I N 4.426 125.391 120.570 0.659 0.000 2.608 29 I HA 0.365 4.805 4.170 0.451 0.000 0.295 29 I C -1.678 174.788 176.117 0.581 0.000 1.049 29 I CA -0.816 60.858 61.300 0.624 0.000 1.063 29 I CB 1.847 40.233 38.000 0.643 0.000 1.248 29 I HN 0.679 nan 8.210 nan 0.000 0.424 30 Y N 7.256 127.733 120.300 0.296 0.000 2.338 30 Y HA 0.439 5.260 4.550 0.451 0.000 0.328 30 Y C -1.049 174.872 175.900 0.034 0.000 0.965 30 Y CA -0.853 57.337 58.100 0.151 0.000 1.208 30 Y CB 1.314 39.803 38.460 0.048 0.000 1.132 30 Y HN 0.174 nan 8.280 nan 0.000 0.469 31 V N 8.299 127.923 119.914 -0.484 0.000 2.397 31 V HA 0.087 4.478 4.120 0.451 0.000 0.262 31 V C 1.137 176.671 176.094 -0.934 0.000 1.047 31 V CA -0.016 61.902 62.300 -0.636 0.000 1.003 31 V CB 0.719 32.102 31.823 -0.733 0.000 1.037 31 V HN 0.889 nan 8.190 nan 0.000 0.480 32 K N 4.115 124.020 120.400 -0.825 0.000 2.243 32 K HA 0.006 4.596 4.320 0.451 0.000 0.201 32 K C 0.710 177.123 176.600 -0.311 0.000 1.051 32 K CA 1.258 57.112 56.287 -0.722 0.000 0.970 32 K CB 0.282 32.547 32.500 -0.392 0.000 0.755 32 K HN 0.994 nan 8.250 nan 0.000 0.465 33 N N -1.867 116.687 118.700 -0.243 0.000 3.405 33 N HA -0.101 4.910 4.740 0.451 0.000 0.292 33 N C -0.428 175.027 175.510 -0.092 0.000 1.456 33 N CA -0.067 52.909 53.050 -0.124 0.000 0.861 33 N CB -0.023 38.420 38.487 -0.072 0.000 1.643 33 N HN -0.115 nan 8.380 nan 0.000 0.474 34 D N -1.028 119.350 120.400 -0.036 0.000 2.264 34 D HA -0.121 4.790 4.640 0.451 0.000 0.208 34 D C -0.059 176.245 176.300 0.008 0.000 0.966 34 D CA 1.635 55.641 54.000 0.011 0.000 0.864 34 D CB -0.684 40.137 40.800 0.035 0.000 0.933 34 D HN 0.703 nan 8.370 nan 0.000 0.499 35 N N -1.073 117.606 118.700 -0.035 0.000 2.433 35 N HA 0.175 5.185 4.740 0.451 0.000 0.270 35 N C -1.035 174.421 175.510 -0.091 0.000 1.354 35 N CA -0.581 52.431 53.050 -0.064 0.000 0.889 35 N CB 0.870 39.296 38.487 -0.102 0.000 1.285 35 N HN -0.137 nan 8.380 nan 0.000 0.503 36 T N 0.535 115.029 114.554 -0.100 0.000 2.982 36 T HA 0.592 5.213 4.350 0.451 0.000 0.321 36 T C -0.689 173.906 174.700 -0.175 0.000 1.229 36 T CA -0.786 61.237 62.100 -0.128 0.000 1.044 36 T CB 1.580 70.382 68.868 -0.110 0.000 1.184 36 T HN 0.286 nan 8.240 nan 0.000 0.477 37 I N -1.135 119.325 120.570 -0.184 0.000 3.042 37 I HA 0.840 5.281 4.170 0.451 0.000 0.310 37 I C -1.517 174.523 176.117 -0.128 0.000 1.117 37 I CA -1.157 60.029 61.300 -0.190 0.000 1.003 37 I CB 2.404 40.309 38.000 -0.158 0.000 1.228 37 I HN 0.299 nan 8.210 nan 0.000 0.443 38 D N 2.052 122.443 120.400 -0.015 0.000 2.252 38 D HA 0.613 5.524 4.640 0.451 0.000 0.245 38 D C -1.269 175.151 176.300 0.200 0.000 1.009 38 D CA 0.183 54.231 54.000 0.080 0.000 0.870 38 D CB 1.950 42.907 40.800 0.261 0.000 1.251 38 D HN 0.608 nan 8.370 nan 0.000 0.460 39 Y N -1.146 119.271 120.300 0.195 0.000 2.644 39 Y HA 0.736 5.556 4.550 0.451 0.000 0.338 39 Y C -1.198 174.897 175.900 0.326 0.000 1.119 39 Y CA -1.484 56.789 58.100 0.289 0.000 1.060 39 Y CB 1.529 40.187 38.460 0.329 0.000 1.294 39 Y HN 0.274 nan 8.280 nan 0.000 0.472 40 R N 2.177 123.065 120.500 0.646 0.000 2.512 40 R HA 0.604 5.214 4.340 0.451 0.000 0.291 40 R C -2.243 174.221 176.300 0.274 0.000 1.097 40 R CA -0.481 55.829 56.100 0.350 0.000 0.940 40 R CB 1.182 31.520 30.300 0.063 0.000 1.198 40 R HN 0.883 nan 8.270 nan 0.000 0.429 41 I N 4.939 125.585 120.570 0.128 0.000 2.342 41 I HA 0.185 4.625 4.170 0.451 0.000 0.291 41 I C 1.045 177.047 176.117 -0.191 0.000 1.010 41 I CA -0.500 60.653 61.300 -0.245 0.000 1.308 41 I CB 1.435 39.202 38.000 -0.389 0.000 1.400 41 I HN 0.735 nan 8.210 nan 0.000 0.488 42 H N 3.501 122.387 119.070 -0.307 0.000 2.547 42 H HA 0.134 4.960 4.556 0.450 0.000 0.272 42 H C 0.598 175.819 175.328 -0.178 0.000 0.971 42 H CA 0.187 56.117 56.048 -0.196 0.000 1.245 42 H CB 0.729 30.415 29.762 -0.126 0.000 1.440 42 H HN 0.683 nan 8.280 nan 0.000 0.540 43 S N -0.938 114.710 115.700 -0.086 0.000 2.615 43 S HA 0.612 5.353 4.470 0.451 0.000 0.269 43 S C -0.002 174.438 174.600 -0.267 0.000 1.161 43 S CA -0.106 58.028 58.200 -0.110 0.000 0.817 43 S CB 2.829 66.029 63.200 0.000 0.000 1.131 43 S HN 0.558 nan 8.310 nan 0.000 0.467 44 G N 0.465 109.020 108.800 -0.407 0.000 2.297 44 G HA2 0.107 4.337 3.960 0.451 0.000 0.209 44 G HA3 0.107 4.337 3.960 0.451 0.000 0.209 44 G C 0.147 174.510 174.900 -0.895 0.000 1.267 44 G CA -0.141 44.334 45.100 -1.042 0.000 1.127 44 G HN 1.554 nan 8.290 nan 0.000 0.498 45 L N 0.474 120.918 121.223 -1.299 0.000 2.042 45 L HA 0.113 4.724 4.340 0.451 0.000 0.210 45 L C 2.304 178.886 176.870 -0.480 0.000 1.076 45 L CA 3.249 57.660 54.840 -0.715 0.000 0.749 45 L CB -0.197 41.387 42.059 -0.792 0.000 0.893 45 L HN 1.426 nan 8.230 nan 0.000 0.432 46 V N -2.554 117.079 119.914 -0.468 0.000 2.802 46 V HA 0.570 4.960 4.120 0.451 0.000 0.350 46 V C 0.690 176.663 176.094 -0.202 0.000 1.233 46 V CA -0.292 61.863 62.300 -0.243 0.000 1.337 46 V CB -0.622 31.142 31.823 -0.098 0.000 1.497 46 V HN 0.186 nan 8.190 nan 0.000 0.616 47 G N 0.824 109.477 108.800 -0.244 0.000 2.398 47 G HA2 0.339 4.569 3.960 0.451 0.000 0.246 47 G HA3 0.339 4.569 3.960 0.451 0.000 0.246 47 G C 0.535 175.366 174.900 -0.116 0.000 1.289 47 G CA 0.718 45.698 45.100 -0.200 0.000 0.869 47 G HN 0.746 nan 8.290 nan 0.000 0.543 48 N N -0.741 117.899 118.700 -0.101 0.000 2.980 48 N HA -0.190 4.821 4.740 0.451 0.000 0.213 48 N C 1.004 176.587 175.510 0.121 0.000 0.892 48 N CA 0.675 53.699 53.050 -0.043 0.000 1.025 48 N CB -0.448 38.015 38.487 -0.041 0.000 1.030 48 N HN 0.723 nan 8.380 nan 0.000 0.585 49 R N 1.398 121.977 120.500 0.132 0.000 2.585 49 R HA 0.056 4.666 4.340 0.451 0.000 0.275 49 R C -0.339 176.209 176.300 0.413 0.000 1.018 49 R CA 0.563 56.812 56.100 0.247 0.000 1.072 49 R CB 0.234 30.658 30.300 0.206 0.000 0.953 49 R HN 0.306 nan 8.270 nan 0.000 0.419 50 W N 2.195 123.561 121.300 0.110 0.000 3.075 50 W HA 0.574 5.504 4.660 0.451 0.000 0.334 50 W C -2.191 174.354 176.519 0.044 0.000 1.243 50 W CA -1.013 56.364 57.345 0.053 0.000 1.170 50 W CB 0.637 30.091 29.460 -0.011 0.000 1.452 50 W HN 0.240 nan 8.180 nan 0.000 0.572 51 V N 2.089 121.952 119.914 -0.086 0.000 2.697 51 V HA 0.224 4.615 4.120 0.451 0.000 0.296 51 V C -0.335 175.652 176.094 -0.177 0.000 1.140 51 V CA -1.059 61.052 62.300 -0.314 0.000 0.921 51 V CB 1.652 33.052 31.823 -0.705 0.000 1.036 51 V HN 0.496 nan 8.190 nan 0.000 0.438 52 K N 3.064 123.471 120.400 0.011 0.000 2.172 52 K HA 0.467 5.058 4.320 0.451 0.000 0.276 52 K C -0.239 176.323 176.600 -0.063 0.000 1.013 52 K CA -0.432 55.879 56.287 0.040 0.000 0.913 52 K CB 0.732 33.341 32.500 0.181 0.000 1.055 52 K HN 0.779 nan 8.250 nan 0.000 0.461 53 D N 1.996 122.359 120.400 -0.063 0.000 2.775 53 D HA -0.148 4.762 4.640 0.451 0.000 0.235 53 D C -0.449 175.783 176.300 -0.114 0.000 1.120 53 D CA 0.805 54.758 54.000 -0.079 0.000 0.708 53 D CB -0.484 40.285 40.800 -0.053 0.000 1.084 53 D HN 0.490 nan 8.370 nan 0.000 0.434 54 Q N 1.294 120.993 119.800 -0.167 0.000 2.296 54 Q HA 0.246 4.856 4.340 0.451 0.000 0.263 54 Q C -0.280 175.623 176.000 -0.162 0.000 1.026 54 Q CA 0.026 55.714 55.803 -0.191 0.000 0.912 54 Q CB 0.795 29.314 28.738 -0.365 0.000 1.198 54 Q HN 0.162 nan 8.270 nan 0.000 0.407 55 E N 2.345 122.490 120.200 -0.092 0.000 2.465 55 E HA 0.350 4.970 4.350 0.451 0.000 0.260 55 E C -1.327 175.241 176.600 -0.054 0.000 0.980 55 E CA 0.525 56.868 56.400 -0.095 0.000 0.927 55 E CB 0.414 30.068 29.700 -0.076 0.000 0.934 55 E HN 0.655 nan 8.360 nan 0.000 0.459 56 A N 4.157 126.923 122.820 -0.091 0.000 2.498 56 A HA 0.528 5.119 4.320 0.451 0.000 0.298 56 A C -1.729 175.778 177.584 -0.129 0.000 1.075 56 A CA -0.714 51.369 52.037 0.077 0.000 0.714 56 A CB 0.820 19.944 19.000 0.207 0.000 1.299 56 A HN 0.616 nan 8.150 nan 0.000 0.407 57 Y N 0.909 121.343 120.300 0.223 0.000 2.383 57 Y HA 0.565 5.386 4.550 0.452 0.000 0.344 57 Y C 0.005 176.023 175.900 0.197 0.000 0.986 57 Y CA -0.048 58.156 58.100 0.174 0.000 1.175 57 Y CB 0.787 39.332 38.460 0.141 0.000 1.152 57 Y HN 0.385 nan 8.280 nan 0.000 0.511 58 I N 5.281 126.020 120.570 0.282 0.000 2.406 58 I HA 0.577 5.018 4.170 0.451 0.000 0.290 58 I C -0.690 175.575 176.117 0.247 0.000 0.999 58 I CA -1.071 60.401 61.300 0.287 0.000 1.124 58 I CB 1.553 39.727 38.000 0.290 0.000 1.289 58 I HN 0.411 nan 8.210 nan 0.000 0.441 59 V N 2.797 122.836 119.914 0.208 0.000 3.159 59 V HA 0.621 5.011 4.120 0.451 0.000 0.308 59 V C -0.723 175.438 176.094 0.112 0.000 1.190 59 V CA -1.068 61.321 62.300 0.149 0.000 1.037 59 V CB 2.048 33.927 31.823 0.093 0.000 1.060 59 V HN 0.797 nan 8.190 nan 0.000 0.437 60 R N 1.043 121.569 120.500 0.044 0.000 2.265 60 R HA 0.673 5.284 4.340 0.451 0.000 0.319 60 R C 0.329 176.490 176.300 -0.230 0.000 1.006 60 R CA 0.211 56.208 56.100 -0.172 0.000 0.880 60 R CB 1.738 31.973 30.300 -0.108 0.000 1.077 60 R HN 1.083 nan 8.270 nan 0.000 0.454 61 V N 0.583 120.310 119.914 -0.312 0.000 3.502 61 V HA 0.547 4.937 4.120 0.451 0.000 0.288 61 V C 0.320 176.277 176.094 -0.229 0.000 1.461 61 V CA 0.494 62.663 62.300 -0.219 0.000 1.029 61 V CB 0.719 32.443 31.823 -0.166 0.000 0.843 61 V HN 0.705 nan 8.190 nan 0.000 0.438 62 G N 0.594 109.204 108.800 -0.317 0.000 2.660 62 G HA2 0.495 4.726 3.960 0.451 0.000 0.290 62 G HA3 0.495 4.726 3.960 0.451 0.000 0.290 62 G C -1.262 173.462 174.900 -0.294 0.000 1.432 62 G CA -0.326 44.621 45.100 -0.255 0.000 0.807 62 G HN 0.399 nan 8.290 nan 0.000 0.485 63 E N -0.210 119.876 120.200 -0.189 0.000 2.491 63 E HA 0.289 4.910 4.350 0.451 0.000 0.250 63 E C 1.017 177.508 176.600 -0.182 0.000 1.061 63 E CA 1.133 57.444 56.400 -0.149 0.000 0.942 63 E CB 0.159 29.807 29.700 -0.086 0.000 0.957 63 E HN 1.963 nan 8.360 nan 0.000 0.480 64 S N 3.048 118.623 115.700 -0.208 0.000 3.270 64 S HA -0.198 4.542 4.470 0.451 0.000 0.293 64 S C 0.044 174.445 174.600 -0.332 0.000 1.278 64 S CA 1.147 59.249 58.200 -0.163 0.000 1.038 64 S CB -2.290 60.933 63.200 0.037 0.000 1.218 64 S HN 0.551 nan 8.310 nan 0.000 0.659 65 I N 1.451 121.629 120.570 -0.653 0.000 2.436 65 I HA 0.563 5.003 4.170 0.451 0.000 0.289 65 I C -0.418 175.192 176.117 -0.845 0.000 1.010 65 I CA -0.803 60.188 61.300 -0.515 0.000 1.098 65 I CB 1.409 39.226 38.000 -0.304 0.000 1.266 65 I HN 0.213 nan 8.210 nan 0.000 0.434 66 Y N 4.138 124.189 120.300 -0.415 0.000 2.485 66 Y HA 0.452 5.272 4.550 0.450 0.000 0.345 66 Y C 0.040 175.686 175.900 -0.423 0.000 0.998 66 Y CA -0.855 56.901 58.100 -0.573 0.000 1.059 66 Y CB 2.224 39.825 38.460 -1.432 0.000 1.234 66 Y HN 0.415 nan 8.280 nan 0.000 0.461 67 K N 3.879 124.212 120.400 -0.112 0.000 2.244 67 K HA 0.714 5.304 4.320 0.451 0.000 0.260 67 K C -1.666 175.008 176.600 0.124 0.000 0.951 67 K CA -0.374 55.898 56.287 -0.024 0.000 0.826 67 K CB 0.832 33.318 32.500 -0.024 0.000 1.108 67 K HN 0.761 nan 8.250 nan 0.000 0.433 68 I N 1.854 122.547 120.570 0.204 0.000 2.509 68 I HA 0.326 4.767 4.170 0.451 0.000 0.293 68 I C -0.697 175.638 176.117 0.362 0.000 1.020 68 I CA -0.856 60.673 61.300 0.380 0.000 1.088 68 I CB 2.252 40.593 38.000 0.568 0.000 1.267 68 I HN 0.474 nan 8.210 nan 0.000 0.430 69 S N 4.161 120.124 115.700 0.438 0.000 2.549 69 S HA 0.786 5.527 4.470 0.451 0.000 0.280 69 S C -1.588 173.382 174.600 0.617 0.000 1.109 69 S CA -0.719 57.675 58.200 0.325 0.000 0.905 69 S CB 1.956 65.261 63.200 0.175 0.000 1.081 69 S HN 0.751 nan 8.310 nan 0.000 0.477 70 W N -0.228 121.231 121.300 0.264 0.000 3.057 70 W HA 0.694 5.629 4.660 0.458 0.000 0.328 70 W C -1.513 175.132 176.519 0.210 0.000 1.232 70 W CA -0.674 56.843 57.345 0.285 0.000 1.187 70 W CB 0.603 30.212 29.460 0.248 0.000 1.417 70 W HN 0.498 nan 8.180 nan 0.000 0.569 71 T N 1.879 116.723 114.554 0.484 0.000 2.855 71 T HA 0.426 5.046 4.350 0.451 0.000 0.281 71 T C -0.657 174.306 174.700 0.439 0.000 1.007 71 T CA -0.415 61.879 62.100 0.324 0.000 1.009 71 T CB 0.982 69.971 68.868 0.202 0.000 0.983 71 T HN 0.490 nan 8.240 nan 0.000 0.455 72 E N 3.801 124.223 120.200 0.369 0.000 2.250 72 E HA 0.250 4.870 4.350 0.451 0.000 0.269 72 E C -1.692 175.063 176.600 0.258 0.000 1.018 72 E CA -2.116 54.499 56.400 0.358 0.000 0.873 72 E CB 1.086 31.022 29.700 0.394 0.000 1.134 72 E HN 0.340 nan 8.360 nan 0.000 0.403 73 P HA -0.166 nan 4.420 nan 0.000 0.219 73 P C 1.328 178.776 177.300 0.247 0.000 1.146 73 P CA 1.409 64.621 63.100 0.187 0.000 0.808 73 P CB -0.003 31.779 31.700 0.137 0.000 0.779 74 T N -5.164 109.590 114.554 0.332 0.000 3.035 74 T HA 0.123 4.743 4.350 0.451 0.000 0.268 74 T C 1.678 176.669 174.700 0.486 0.000 1.109 74 T CA 1.152 63.557 62.100 0.509 0.000 1.119 74 T CB -0.856 68.282 68.868 0.450 0.000 0.900 74 T HN 0.246 nan 8.240 nan 0.000 0.503 75 G N 0.356 109.339 108.800 0.305 0.000 2.213 75 G HA2 -0.207 4.024 3.960 0.451 0.000 0.226 75 G HA3 -0.207 4.024 3.960 0.451 0.000 0.226 75 G C 0.246 175.239 174.900 0.155 0.000 0.992 75 G CA -0.022 45.213 45.100 0.225 0.000 0.632 75 G HN 0.726 nan 8.290 nan 0.000 0.511 76 T N 2.290 116.939 114.554 0.158 0.000 2.916 76 T HA 0.455 5.076 4.350 0.451 0.000 0.303 76 T C -0.397 174.323 174.700 0.033 0.000 1.025 76 T CA 0.451 62.593 62.100 0.069 0.000 1.142 76 T CB 1.240 70.148 68.868 0.068 0.000 0.947 76 T HN 0.224 nan 8.240 nan 0.000 0.544 77 D N 1.847 122.239 120.400 -0.013 0.000 2.256 77 D HA 0.549 5.460 4.640 0.451 0.000 0.246 77 D C -0.610 175.652 176.300 -0.065 0.000 1.042 77 D CA -0.303 53.663 54.000 -0.057 0.000 0.841 77 D CB 1.790 42.485 40.800 -0.175 0.000 1.223 77 D HN 0.182 nan 8.370 nan 0.000 0.470 78 V N 0.937 120.615 119.914 -0.393 0.000 2.656 78 V HA 0.647 5.037 4.120 0.451 0.000 0.307 78 V C -0.237 175.580 176.094 -0.461 0.000 1.051 78 V CA -0.650 61.273 62.300 -0.629 0.000 0.893 78 V CB 2.072 33.060 31.823 -1.391 0.000 0.999 78 V HN 0.495 nan 8.190 nan 0.000 0.426 79 S N 4.457 120.009 115.700 -0.246 0.000 2.776 79 S HA 0.746 5.486 4.470 0.451 0.000 0.284 79 S C -1.117 173.412 174.600 -0.118 0.000 1.160 79 S CA -0.445 57.689 58.200 -0.109 0.000 1.051 79 S CB 0.512 63.726 63.200 0.023 0.000 1.037 79 S HN 0.571 nan 8.310 nan 0.000 0.485 80 L N 4.624 125.799 121.223 -0.080 0.000 2.334 80 L HA 0.699 5.310 4.340 0.451 0.000 0.273 80 L C -0.607 176.146 176.870 -0.195 0.000 1.013 80 L CA -1.032 53.726 54.840 -0.136 0.000 0.816 80 L CB 1.530 43.580 42.059 -0.015 0.000 1.278 80 L HN 0.429 nan 8.230 nan 0.000 0.431 81 I N 3.186 123.519 120.570 -0.395 0.000 2.362 81 I HA 0.350 4.791 4.170 0.451 0.000 0.289 81 I C -0.446 175.297 176.117 -0.623 0.000 0.994 81 I CA -0.475 60.602 61.300 -0.372 0.000 1.158 81 I CB 1.938 39.822 38.000 -0.193 0.000 1.315 81 I HN 0.221 nan 8.210 nan 0.000 0.451 82 V N 6.018 125.712 119.914 -0.366 0.000 2.350 82 V HA 0.346 4.737 4.120 0.451 0.000 0.285 82 V C 0.179 176.226 176.094 -0.077 0.000 1.014 82 V CA -0.804 61.379 62.300 -0.195 0.000 0.831 82 V CB 1.498 33.366 31.823 0.074 0.000 1.000 82 V HN 0.736 nan 8.190 nan 0.000 0.433 83 N N 3.816 122.498 118.700 -0.030 0.000 2.462 83 N HA 0.424 5.434 4.740 0.451 0.000 0.242 83 N C 0.754 176.299 175.510 0.058 0.000 1.010 83 N CA -0.554 52.489 53.050 -0.011 0.000 0.939 83 N CB 1.073 39.550 38.487 -0.017 0.000 1.127 83 N HN 0.669 nan 8.380 nan 0.000 0.509 84 L N 2.972 124.253 121.223 0.096 0.000 2.095 84 L HA 0.099 4.710 4.340 0.451 0.000 0.204 84 L C 2.516 179.431 176.870 0.075 0.000 1.080 84 L CA 1.005 55.921 54.840 0.126 0.000 0.759 84 L CB -0.392 41.789 42.059 0.203 0.000 0.914 84 L HN 0.680 nan 8.230 nan 0.000 0.439 85 G N -0.270 108.557 108.800 0.045 0.000 2.459 85 G HA2 -0.243 3.988 3.960 0.451 0.000 0.217 85 G HA3 -0.243 3.988 3.960 0.451 0.000 0.217 85 G C 1.062 175.972 174.900 0.016 0.000 1.183 85 G CA 1.050 46.163 45.100 0.022 0.000 0.776 85 G HN 0.308 nan 8.290 nan 0.000 0.552 86 D N -0.226 120.181 120.400 0.011 0.000 2.340 86 D HA 0.159 5.070 4.640 0.451 0.000 0.217 86 D C 1.133 177.448 176.300 0.025 0.000 1.081 86 D CA 0.408 54.413 54.000 0.008 0.000 0.842 86 D CB 0.368 41.164 40.800 -0.006 0.000 0.934 86 D HN 0.132 nan 8.370 nan 0.000 0.511 87 S N 0.334 116.061 115.700 0.045 0.000 3.631 87 S HA -0.216 4.525 4.470 0.451 0.000 0.366 87 S C -0.010 174.643 174.600 0.087 0.000 0.993 87 S CA 0.080 58.321 58.200 0.068 0.000 1.167 87 S CB -1.450 61.780 63.200 0.051 0.000 0.909 87 S HN 0.490 nan 8.310 nan 0.000 0.478 88 L N 1.310 122.592 121.223 0.098 0.000 2.365 88 L HA 0.831 5.442 4.340 0.451 0.000 0.273 88 L C -0.695 176.291 176.870 0.194 0.000 1.000 88 L CA -1.005 53.913 54.840 0.129 0.000 0.819 88 L CB 1.405 43.510 42.059 0.077 0.000 1.284 88 L HN 0.317 nan 8.230 nan 0.000 0.418 89 F N 4.621 124.646 119.950 0.125 0.000 2.507 89 F HA 0.472 5.268 4.527 0.448 0.000 0.325 89 F C -0.903 175.036 175.800 0.232 0.000 1.116 89 F CA -0.396 57.648 58.000 0.072 0.000 0.930 89 F CB 1.089 40.031 39.000 -0.097 0.000 1.146 89 F HN 0.511 nan 8.300 nan 0.000 0.447 90 H N 3.807 122.731 119.070 -0.244 0.000 2.609 90 H HA 0.535 5.360 4.556 0.449 0.000 0.344 90 H C -1.126 174.089 175.328 -0.188 0.000 1.040 90 H CA -0.554 55.435 56.048 -0.098 0.000 1.216 90 H CB 1.753 31.385 29.762 -0.218 0.000 1.529 90 H HN 0.874 nan 8.280 nan 0.000 0.519 91 G N 2.360 110.910 108.800 -0.418 0.000 2.478 91 G HA2 0.342 4.573 3.960 0.451 0.000 0.317 91 G HA3 0.342 4.573 3.960 0.451 0.000 0.317 91 G C -0.633 173.938 174.900 -0.548 0.000 1.259 91 G CA -0.603 44.388 45.100 -0.181 0.000 0.933 91 G HN 0.553 nan 8.290 nan 0.000 0.478 92 T N 0.996 115.314 114.554 -0.393 0.000 2.779 92 T HA 0.671 5.292 4.350 0.451 0.000 0.280 92 T C -0.388 173.950 174.700 -0.604 0.000 0.987 92 T CA -0.584 61.201 62.100 -0.525 0.000 0.966 92 T CB 0.574 69.129 68.868 -0.522 0.000 0.933 92 T HN 0.310 nan 8.240 nan 0.000 0.442 93 I N 4.844 124.991 120.570 -0.705 0.000 2.410 93 I HA 0.384 4.825 4.170 0.451 0.000 0.286 93 I C -0.997 174.691 176.117 -0.716 0.000 1.009 93 I CA -1.000 59.904 61.300 -0.660 0.000 1.111 93 I CB 1.449 39.032 38.000 -0.695 0.000 1.262 93 I HN 0.597 nan 8.210 nan 0.000 0.443 94 F N 6.331 126.059 119.950 -0.370 0.000 2.335 94 F HA 0.432 5.215 4.527 0.427 0.000 0.365 94 F C -0.169 175.491 175.800 -0.232 0.000 1.122 94 F CA -0.588 57.282 58.000 -0.217 0.000 1.151 94 F CB -0.055 38.873 39.000 -0.121 0.000 1.282 94 F HN 0.171 nan 8.300 nan 0.000 0.513 95 F N 3.860 123.863 119.950 0.088 0.000 2.385 95 F HA 0.485 5.270 4.527 0.430 0.000 0.336 95 F C -1.998 173.783 175.800 -0.033 0.000 1.100 95 F CA -2.801 55.195 58.000 -0.006 0.000 1.116 95 F CB 0.686 39.652 39.000 -0.057 0.000 1.166 95 F HN 0.240 nan 8.300 nan 0.000 0.511 96 P HA 0.119 nan 4.420 nan 0.000 0.271 96 P C 0.513 177.743 177.300 -0.116 0.000 1.218 96 P CA -0.364 62.714 63.100 -0.037 0.000 0.780 96 P CB 0.746 32.418 31.700 -0.047 0.000 0.901 97 R N 3.522 124.026 120.500 0.006 0.000 2.119 97 R HA -0.169 4.442 4.340 0.451 0.000 0.246 97 R C 1.881 178.189 176.300 0.014 0.000 1.146 97 R CA 2.120 58.243 56.100 0.038 0.000 0.962 97 R CB -1.379 28.984 30.300 0.106 0.000 0.863 97 R HN 0.739 nan 8.270 nan 0.000 0.442 98 W N -0.817 120.479 121.300 -0.006 0.000 2.467 98 W HA 0.001 4.918 4.660 0.429 0.000 0.275 98 W C 1.297 177.781 176.519 -0.059 0.000 1.239 98 W CA 0.581 57.907 57.345 -0.031 0.000 1.266 98 W CB -0.892 28.550 29.460 -0.031 0.000 1.112 98 W HN -0.091 nan 8.180 nan 0.000 0.576 99 V N 2.473 121.761 119.914 -1.043 0.000 2.358 99 V HA -0.324 4.067 4.120 0.451 0.000 0.246 99 V C 2.822 178.609 176.094 -0.512 0.000 1.047 99 V CA 2.136 63.875 62.300 -0.935 0.000 1.035 99 V CB -0.749 30.549 31.823 -0.876 0.000 0.658 99 V HN 0.031 nan 8.190 nan 0.000 0.452 100 M N 0.256 119.623 119.600 -0.389 0.000 2.065 100 M HA -0.158 4.592 4.480 0.451 0.000 0.259 100 M C 2.131 178.336 176.300 -0.159 0.000 1.069 100 M CA 1.736 56.879 55.300 -0.262 0.000 1.110 100 M CB -1.670 30.842 32.600 -0.147 0.000 1.328 100 M HN 0.368 nan 8.290 nan 0.000 0.405 101 N N 1.271 119.917 118.700 -0.090 0.000 2.069 101 N HA -0.124 4.887 4.740 0.451 0.000 0.191 101 N C 0.108 175.594 175.510 -0.040 0.000 1.031 101 N CA 1.105 54.138 53.050 -0.027 0.000 0.852 101 N CB -0.328 38.186 38.487 0.044 0.000 1.018 101 N HN 0.391 nan 8.380 nan 0.000 0.423 102 N N -1.005 117.661 118.700 -0.056 0.000 2.752 102 N HA 0.241 5.252 4.740 0.451 0.000 0.260 102 N C -2.277 173.165 175.510 -0.113 0.000 1.562 102 N CA -0.882 52.138 53.050 -0.049 0.000 0.788 102 N CB 2.135 40.631 38.487 0.016 0.000 1.192 102 N HN -0.004 nan 8.380 nan 0.000 0.503 103 P HA -0.186 nan 4.420 nan 0.000 0.216 103 P C 1.158 178.372 177.300 -0.143 0.000 1.150 103 P CA 0.985 63.949 63.100 -0.226 0.000 0.837 103 P CB 0.464 32.007 31.700 -0.261 0.000 0.786 104 E N -0.264 119.873 120.200 -0.105 0.000 2.219 104 E HA -0.166 4.455 4.350 0.451 0.000 0.198 104 E C -0.656 175.917 176.600 -0.044 0.000 0.998 104 E CA 1.296 57.654 56.400 -0.070 0.000 0.818 104 E CB -1.036 28.630 29.700 -0.057 0.000 0.741 104 E HN 0.328 nan 8.360 nan 0.000 0.477 105 P HA -0.007 nan 4.420 nan 0.000 0.255 105 P C 0.546 177.885 177.300 0.065 0.000 1.248 105 P CA 0.960 64.037 63.100 -0.038 0.000 0.807 105 P CB 0.359 31.883 31.700 -0.294 0.000 1.150 106 T N -3.634 110.955 114.554 0.059 0.000 3.086 106 T HA 0.161 4.782 4.350 0.451 0.000 0.250 106 T C 0.662 175.414 174.700 0.085 0.000 1.074 106 T CA -0.116 62.057 62.100 0.121 0.000 0.988 106 T CB -0.473 68.447 68.868 0.086 0.000 0.988 106 T HN -0.203 nan 8.240 nan 0.000 0.530 107 V N 3.342 123.277 119.914 0.035 0.000 2.368 107 V HA 0.606 4.997 4.120 0.451 0.000 0.266 107 V C 0.469 176.581 176.094 0.031 0.000 1.045 107 V CA -0.764 61.558 62.300 0.036 0.000 0.899 107 V CB -0.497 31.323 31.823 -0.005 0.000 1.006 107 V HN 0.909 nan 8.190 nan 0.000 0.470 108 C N 3.729 123.073 119.300 0.073 0.000 3.045 108 C HA 0.392 5.122 4.460 0.451 0.000 0.338 108 C C -0.809 174.236 174.990 0.092 0.000 1.267 108 C CA -1.213 57.836 59.018 0.052 0.000 1.177 108 C CB 0.511 28.162 27.740 -0.148 0.000 1.380 108 C HN 0.656 nan 8.230 nan 0.000 0.469 109 F N 2.630 122.466 119.950 -0.190 0.000 2.504 109 F HA 0.233 5.030 4.527 0.451 0.000 0.365 109 F C 1.578 177.181 175.800 -0.328 0.000 1.140 109 F CA 0.527 58.103 58.000 -0.708 0.000 1.077 109 F CB 0.209 38.780 39.000 -0.714 0.000 1.106 109 F HN 0.920 nan 8.300 nan 0.000 0.578 110 Q N 3.444 122.942 119.800 -0.502 0.000 2.226 110 Q HA -0.226 4.384 4.340 0.451 0.000 0.204 110 Q C 1.353 177.039 176.000 -0.523 0.000 0.975 110 Q CA 1.842 57.451 55.803 -0.323 0.000 0.866 110 Q CB 0.102 28.735 28.738 -0.175 0.000 0.915 110 Q HN 0.705 nan 8.270 nan 0.000 0.440 111 N N 0.846 118.854 118.700 -1.153 0.000 2.289 111 N HA -0.126 4.884 4.740 0.451 0.000 0.184 111 N C 0.668 175.759 175.510 -0.699 0.000 1.016 111 N CA 1.365 53.838 53.050 -0.962 0.000 0.872 111 N CB -0.057 37.754 38.487 -1.126 0.000 0.973 111 N HN 0.271 nan 8.380 nan 0.000 0.433 112 D N -0.748 119.212 120.400 -0.733 0.000 2.323 112 D HA -0.017 4.894 4.640 0.451 0.000 0.209 112 D C 0.289 176.133 176.300 -0.760 0.000 0.973 112 D CA 0.842 54.491 54.000 -0.586 0.000 0.874 112 D CB 0.032 40.534 40.800 -0.497 0.000 0.930 112 D HN 0.477 nan 8.370 nan 0.000 0.521 113 H N -0.244 118.693 119.070 -0.221 0.000 2.505 113 H HA 0.272 5.099 4.556 0.451 0.000 0.260 113 H C 1.487 176.753 175.328 -0.103 0.000 1.168 113 H CA -0.124 55.848 56.048 -0.126 0.000 0.945 113 H CB 0.753 30.474 29.762 -0.069 0.000 1.800 113 H HN 0.107 nan 8.280 nan 0.000 0.586 114 I N 1.188 121.709 120.570 -0.082 0.000 2.286 114 I HA -0.081 4.360 4.170 0.451 0.000 0.245 114 I C -0.551 175.548 176.117 -0.030 0.000 1.104 114 I CA 0.446 61.720 61.300 -0.044 0.000 1.397 114 I CB -1.123 36.829 38.000 -0.079 0.000 1.072 114 I HN 0.131 nan 8.210 nan 0.000 0.417 115 P HA -0.181 nan 4.420 nan 0.000 0.215 115 P C 1.907 179.147 177.300 -0.099 0.000 1.153 115 P CA 1.098 64.157 63.100 -0.068 0.000 0.853 115 P CB -0.044 31.611 31.700 -0.076 0.000 0.788 116 L N -1.419 119.742 121.223 -0.104 0.000 2.051 116 L HA -0.212 4.399 4.340 0.451 0.000 0.214 116 L C 2.203 178.923 176.870 -0.250 0.000 1.076 116 L CA 2.153 56.863 54.840 -0.216 0.000 0.758 116 L CB -1.031 40.980 42.059 -0.080 0.000 0.890 116 L HN -0.104 nan 8.230 nan 0.000 0.433 117 M N -1.085 118.517 119.600 0.004 0.000 2.200 117 M HA -0.112 4.638 4.480 0.451 0.000 0.265 117 M C 2.008 178.368 176.300 0.099 0.000 1.066 117 M CA 1.200 56.605 55.300 0.174 0.000 1.127 117 M CB -1.548 31.188 32.600 0.227 0.000 1.379 117 M HN 0.322 nan 8.290 nan 0.000 0.420 118 N N 0.394 119.103 118.700 0.015 0.000 2.223 118 N HA -0.070 4.940 4.740 0.451 0.000 0.185 118 N C 1.850 177.309 175.510 -0.085 0.000 1.016 118 N CA 1.189 54.236 53.050 -0.005 0.000 0.863 118 N CB -0.341 38.139 38.487 -0.013 0.000 0.983 118 N HN 0.245 nan 8.380 nan 0.000 0.429 119 S N 0.254 115.850 115.700 -0.174 0.000 2.343 119 S HA -0.066 4.674 4.470 0.451 0.000 0.219 119 S C 1.856 176.269 174.600 -0.311 0.000 1.033 119 S CA 0.855 58.897 58.200 -0.262 0.000 1.014 119 S CB -0.519 62.451 63.200 -0.383 0.000 0.915 119 S HN 0.437 nan 8.310 nan 0.000 0.435 120 Y N 1.360 121.422 120.300 -0.396 0.000 2.207 120 Y HA -0.144 4.676 4.550 0.450 0.000 0.287 120 Y C 2.789 178.029 175.900 -1.100 0.000 1.156 120 Y CA 1.077 58.661 58.100 -0.860 0.000 1.182 120 Y CB -0.158 37.612 38.460 -1.151 0.000 0.979 120 Y HN 0.139 nan 8.280 nan 0.000 0.521 121 R N 1.056 121.334 120.500 -0.370 0.000 2.081 121 R HA -0.173 4.437 4.340 0.451 0.000 0.235 121 R C 1.842 178.067 176.300 -0.124 0.000 1.131 121 R CA 1.933 57.983 56.100 -0.084 0.000 0.960 121 R CB -0.116 30.268 30.300 0.139 0.000 0.856 121 R HN 0.485 nan 8.270 nan 0.000 0.436 122 E N -0.268 119.852 120.200 -0.133 0.000 2.299 122 E HA -0.021 4.600 4.350 0.451 0.000 0.193 122 E C 1.580 178.105 176.600 -0.125 0.000 0.998 122 E CA 0.691 57.031 56.400 -0.101 0.000 0.851 122 E CB -0.001 29.661 29.700 -0.063 0.000 0.795 122 E HN 0.367 nan 8.360 nan 0.000 0.492 123 A N 2.796 125.502 122.820 -0.190 0.000 1.935 123 A HA 0.209 4.799 4.320 0.451 0.000 0.211 123 A C 1.642 179.130 177.584 -0.159 0.000 1.388 123 A CA 0.876 52.821 52.037 -0.154 0.000 0.600 123 A CB -1.407 17.508 19.000 -0.142 0.000 1.011 123 A HN 0.278 nan 8.150 nan 0.000 0.481 124 G N 0.151 108.799 108.800 -0.253 0.000 2.825 124 G HA2 0.363 4.593 3.960 0.451 0.000 0.241 124 G HA3 0.363 4.593 3.960 0.451 0.000 0.241 124 G C -2.362 172.543 174.900 0.008 0.000 1.239 124 G CA -0.153 44.907 45.100 -0.067 0.000 0.859 124 G HN 0.432 nan 8.290 nan 0.000 0.598 125 P HA 0.212 nan 4.420 nan 0.000 0.271 125 P C 0.466 177.860 177.300 0.156 0.000 1.220 125 P CA 0.306 63.480 63.100 0.124 0.000 0.768 125 P CB 1.407 33.184 31.700 0.128 0.000 0.848 126 A N 3.301 126.092 122.820 -0.048 0.000 1.968 126 A HA -0.030 4.561 4.320 0.451 0.000 0.217 126 A C 0.304 177.608 177.584 -0.466 0.000 1.169 126 A CA 1.380 53.187 52.037 -0.383 0.000 0.638 126 A CB -0.735 17.675 19.000 -0.983 0.000 0.812 126 A HN 0.564 nan 8.150 nan 0.000 0.446 127 Y N -0.745 119.643 120.300 0.145 0.000 2.524 127 Y HA 0.521 5.116 4.550 0.074 0.000 0.344 127 Y C -2.314 173.639 175.900 0.089 0.000 1.012 127 Y CA -3.448 54.714 58.100 0.104 0.000 1.068 127 Y CB 0.816 39.325 38.460 0.080 0.000 1.249 127 Y HN 0.011 nan 8.280 nan 0.000 0.468 128 P HA 0.125 nan 4.420 nan 0.000 0.278 128 P C -0.547 176.902 177.300 0.250 0.000 1.238 128 P CA -0.344 62.914 63.100 0.263 0.000 0.794 128 P CB 0.928 32.718 31.700 0.150 0.000 0.955 129 T N 1.975 116.716 114.554 0.313 0.000 2.902 129 T HA 0.022 4.643 4.350 0.451 0.000 0.301 129 T C 0.341 175.155 174.700 0.190 0.000 1.012 129 T CA 0.420 62.675 62.100 0.258 0.000 1.151 129 T CB -0.079 68.973 68.868 0.306 0.000 0.946 129 T HN 0.386 nan 8.240 nan 0.000 0.542 130 E N 3.044 123.354 120.200 0.183 0.000 2.152 130 E HA 0.298 4.918 4.350 0.451 0.000 0.285 130 E C -0.870 175.801 176.600 0.119 0.000 1.043 130 E CA -0.384 56.106 56.400 0.151 0.000 0.839 130 E CB 0.455 30.263 29.700 0.180 0.000 1.069 130 E HN 0.333 nan 8.360 nan 0.000 0.399 131 V N 6.449 126.376 119.914 0.021 0.000 2.368 131 V HA 0.215 4.606 4.120 0.451 0.000 0.266 131 V C 0.015 175.997 176.094 -0.187 0.000 1.045 131 V CA -0.617 61.588 62.300 -0.159 0.000 0.899 131 V CB 0.519 32.226 31.823 -0.194 0.000 1.006 131 V HN 0.601 nan 8.190 nan 0.000 0.470 132 I N 4.572 124.998 120.570 -0.240 0.000 2.312 132 I HA 0.424 4.864 4.170 0.451 0.000 0.290 132 I C -0.005 175.839 176.117 -0.454 0.000 1.008 132 I CA -0.039 61.093 61.300 -0.279 0.000 1.226 132 I CB 1.335 39.226 38.000 -0.183 0.000 1.371 132 I HN 0.631 nan 8.210 nan 0.000 0.468 133 D N 6.085 126.233 120.400 -0.419 0.000 2.549 133 D HA 0.449 5.360 4.640 0.451 0.000 0.251 133 D C -0.984 175.062 176.300 -0.424 0.000 1.153 133 D CA -0.168 53.578 54.000 -0.423 0.000 0.861 133 D CB 1.861 42.497 40.800 -0.273 0.000 1.207 133 D HN 0.350 nan 8.370 nan 0.000 0.543 134 E N 2.287 122.116 120.200 -0.618 0.000 2.335 134 E HA 0.323 4.943 4.350 0.451 0.000 0.280 134 E C -1.290 175.138 176.600 -0.286 0.000 0.918 134 E CA -0.585 55.559 56.400 -0.427 0.000 0.765 134 E CB 1.109 30.448 29.700 -0.602 0.000 1.218 134 E HN 0.216 nan 8.360 nan 0.000 0.425 135 F N 1.376 121.419 119.950 0.154 0.000 2.410 135 F HA 0.675 5.475 4.527 0.456 0.000 0.334 135 F C 0.853 176.850 175.800 0.328 0.000 1.134 135 F CA -0.003 58.163 58.000 0.276 0.000 1.227 135 F CB 1.112 40.244 39.000 0.221 0.000 1.194 135 F HN 0.421 nan 8.300 nan 0.000 0.571 136 A N 0.745 123.867 122.820 0.504 0.000 2.469 136 A HA 0.716 5.306 4.320 0.451 0.000 0.299 136 A C -0.869 176.830 177.584 0.192 0.000 1.098 136 A CA -0.716 51.453 52.037 0.221 0.000 0.737 136 A CB 0.983 19.843 19.000 -0.234 0.000 1.312 136 A HN 0.593 nan 8.150 nan 0.000 0.414 137 T N 1.969 116.589 114.554 0.111 0.000 2.728 137 T HA 0.366 4.987 4.350 0.451 0.000 0.296 137 T C 0.188 174.943 174.700 0.091 0.000 0.940 137 T CA 0.238 62.396 62.100 0.097 0.000 1.013 137 T CB -0.320 68.589 68.868 0.068 0.000 0.912 137 T HN 0.386 nan 8.240 nan 0.000 0.484 138 I N 4.225 124.866 120.570 0.119 0.000 2.680 138 I HA -0.024 4.416 4.170 0.451 0.000 0.286 138 I C 2.038 178.214 176.117 0.100 0.000 1.144 138 I CA 0.187 61.562 61.300 0.125 0.000 1.370 138 I CB 0.374 38.460 38.000 0.144 0.000 1.420 138 I HN 0.746 nan 8.210 nan 0.000 0.540 139 T N 3.681 118.293 114.554 0.096 0.000 3.100 139 T HA 0.121 4.742 4.350 0.451 0.000 0.253 139 T C 0.116 174.916 174.700 0.167 0.000 1.118 139 T CA 0.142 62.290 62.100 0.081 0.000 1.058 139 T CB -0.011 68.871 68.868 0.025 0.000 0.953 139 T HN 0.335 nan 8.240 nan 0.000 0.515 140 F N 0.893 120.813 119.950 -0.049 0.000 2.680 140 F HA 0.492 5.289 4.527 0.450 0.000 0.315 140 F C -2.040 173.723 175.800 -0.062 0.000 1.099 140 F CA -1.361 56.586 58.000 -0.089 0.000 1.033 140 F CB 1.302 40.190 39.000 -0.186 0.000 1.285 140 F HN 0.028 nan 8.300 nan 0.000 0.457 141 V N 3.632 123.165 119.914 -0.635 0.000 3.007 141 V HA 0.873 5.263 4.120 0.451 0.000 0.311 141 V C -0.843 174.827 176.094 -0.707 0.000 1.120 141 V CA -0.999 61.008 62.300 -0.488 0.000 0.980 141 V CB 2.063 33.787 31.823 -0.166 0.000 1.033 141 V HN 1.049 nan 8.190 nan 0.000 0.429 142 R N 0.165 120.436 120.500 -0.383 0.000 2.765 142 R HA 0.430 5.041 4.340 0.451 0.000 0.277 142 R C -2.262 174.013 176.300 -0.042 0.000 1.028 142 R CA -0.554 55.391 56.100 -0.258 0.000 0.860 142 R CB 2.228 32.368 30.300 -0.266 0.000 1.270 142 R HN 0.951 nan 8.270 nan 0.000 0.484 143 D N 0.874 121.279 120.400 0.009 0.000 2.350 143 D HA 0.376 5.287 4.640 0.451 0.000 0.245 143 D C -0.334 176.013 176.300 0.079 0.000 1.036 143 D CA -0.301 53.733 54.000 0.056 0.000 0.848 143 D CB 2.117 42.937 40.800 0.033 0.000 1.307 143 D HN 0.546 nan 8.370 nan 0.000 0.469 144 C N 1.518 120.889 119.300 0.117 0.000 3.386 144 C HA 0.488 5.218 4.460 0.451 0.000 0.279 144 C C 0.920 175.956 174.990 0.076 0.000 1.508 144 C CA -0.043 59.010 59.018 0.058 0.000 1.801 144 C CB -0.372 27.317 27.740 -0.084 0.000 2.798 144 C HN 0.921 nan 8.230 nan 0.000 0.605 145 G N 1.552 110.419 108.800 0.111 0.000 2.860 145 G HA2 0.262 4.493 3.960 0.451 0.000 0.553 145 G HA3 0.262 4.493 3.960 0.451 0.000 0.553 145 G C -0.212 174.791 174.900 0.172 0.000 1.439 145 G CA -0.292 44.868 45.100 0.101 0.000 0.879 145 G HN 1.120 nan 8.290 nan 0.000 0.545 146 A N 0.023 122.905 122.820 0.103 0.000 2.371 146 A HA 0.661 5.252 4.320 0.451 0.000 0.257 146 A C 1.109 178.763 177.584 0.117 0.000 1.089 146 A CA 0.848 52.931 52.037 0.076 0.000 0.794 146 A CB -0.168 18.846 19.000 0.024 0.000 1.029 146 A HN 2.149 nan 8.150 nan 0.000 0.488 147 N N -0.251 118.519 118.700 0.116 0.000 2.725 147 N HA -0.189 4.822 4.740 0.451 0.000 0.251 147 N C -0.635 174.961 175.510 0.143 0.000 1.031 147 N CA 0.979 54.096 53.050 0.111 0.000 0.720 147 N CB -1.110 37.408 38.487 0.051 0.000 0.930 147 N HN 0.721 nan 8.380 nan 0.000 0.543 148 N N 0.907 119.759 118.700 0.254 0.000 2.469 148 N HA 0.155 5.166 4.740 0.451 0.000 0.253 148 N C 0.263 175.774 175.510 0.003 0.000 0.970 148 N CA -0.379 52.716 53.050 0.075 0.000 0.940 148 N CB 0.968 39.438 38.487 -0.029 0.000 1.128 148 N HN 0.057 nan 8.380 nan 0.000 0.503 149 E N 1.066 121.269 120.200 0.005 0.000 2.489 149 E HA -0.023 4.597 4.350 0.451 0.000 0.193 149 E C 0.574 177.151 176.600 -0.039 0.000 1.057 149 E CA 0.299 56.712 56.400 0.021 0.000 0.866 149 E CB 0.140 29.859 29.700 0.032 0.000 0.916 149 E HN 0.645 nan 8.360 nan 0.000 0.500 150 S N -0.934 114.700 115.700 -0.109 0.000 2.629 150 S HA 0.091 4.832 4.470 0.451 0.000 0.236 150 S C 1.588 176.071 174.600 -0.195 0.000 1.010 150 S CA -0.138 57.991 58.200 -0.119 0.000 0.981 150 S CB 0.230 63.382 63.200 -0.081 0.000 0.919 150 S HN -0.039 nan 8.310 nan 0.000 0.514 151 V N 1.582 121.298 119.914 -0.331 0.000 2.407 151 V HA 0.281 4.671 4.120 0.451 0.000 0.245 151 V C 0.939 176.838 176.094 -0.326 0.000 1.041 151 V CA 1.056 63.066 62.300 -0.483 0.000 1.040 151 V CB -0.395 30.826 31.823 -1.002 0.000 0.671 151 V HN 0.598 nan 8.190 nan 0.000 0.455 152 I N 0.312 120.763 120.570 -0.198 0.000 2.537 152 I HA 0.505 4.945 4.170 0.451 0.000 0.276 152 I C 0.211 176.289 176.117 -0.065 0.000 1.063 152 I CA -0.006 61.232 61.300 -0.103 0.000 1.144 152 I CB 1.268 39.320 38.000 0.086 0.000 1.252 152 I HN 0.117 nan 8.210 nan 0.000 0.480 153 A N 4.593 127.268 122.820 -0.240 0.000 2.628 153 A HA 0.467 5.058 4.320 0.451 0.000 0.267 153 A C 0.228 177.543 177.584 -0.448 0.000 1.159 153 A CA -0.097 51.828 52.037 -0.188 0.000 0.972 153 A CB 0.130 19.051 19.000 -0.131 0.000 1.211 153 A HN 0.747 nan 8.150 nan 0.000 0.576 154 C N -3.283 115.422 119.300 -0.992 0.000 3.321 154 C HA 0.858 5.588 4.460 0.451 0.000 0.329 154 C C 0.379 174.213 174.990 -1.927 0.000 1.394 154 C CA -0.665 57.625 59.018 -1.213 0.000 1.291 154 C CB 0.774 28.151 27.740 -0.605 0.000 1.606 154 C HN 1.165 nan 8.230 nan 0.000 0.463 155 A N 0.728 122.595 122.820 -1.588 0.000 2.448 155 A HA 0.572 5.162 4.320 0.451 0.000 0.239 155 A C 1.503 178.583 177.584 -0.841 0.000 1.080 155 A CA 0.462 51.743 52.037 -1.261 0.000 0.779 155 A CB -0.256 18.480 19.000 -0.440 0.000 1.026 155 A HN 2.467 nan 8.150 nan 0.000 0.499 156 A N 0.617 123.008 122.820 -0.715 0.000 2.019 156 A HA -0.026 4.565 4.320 0.451 0.000 0.219 156 A C 2.145 179.449 177.584 -0.467 0.000 1.164 156 A CA 2.016 53.606 52.037 -0.745 0.000 0.644 156 A CB -0.968 17.476 19.000 -0.926 0.000 0.805 156 A HN 1.621 nan 8.150 nan 0.000 0.449 157 S N -0.680 114.818 115.700 -0.336 0.000 2.603 157 S HA -0.008 4.732 4.470 0.451 0.000 0.229 157 S C 1.001 175.481 174.600 -0.201 0.000 0.972 157 S CA 0.965 59.038 58.200 -0.211 0.000 0.935 157 S CB -0.004 63.110 63.200 -0.143 0.000 0.769 157 S HN 0.517 nan 8.310 nan 0.000 0.536 158 E N 0.633 120.667 120.200 -0.275 0.000 2.473 158 E HA 0.366 4.986 4.350 0.451 0.000 0.204 158 E C 0.500 176.958 176.600 -0.235 0.000 0.994 158 E CA -0.110 56.145 56.400 -0.241 0.000 0.945 158 E CB 0.069 29.590 29.700 -0.298 0.000 0.990 158 E HN 0.532 nan 8.360 nan 0.000 0.493 159 L N 2.076 123.124 121.223 -0.291 0.000 2.472 159 L HA 0.176 4.787 4.340 0.451 0.000 0.260 159 L C -1.798 175.012 176.870 -0.099 0.000 1.209 159 L CA -1.712 52.977 54.840 -0.252 0.000 0.817 159 L CB -0.373 41.399 42.059 -0.479 0.000 1.106 159 L HN -0.163 nan 8.230 nan 0.000 0.479 160 P HA 0.003 nan 4.420 nan 0.000 0.267 160 P C -0.024 177.301 177.300 0.041 0.000 1.201 160 P CA -0.218 62.895 63.100 0.023 0.000 0.775 160 P CB 0.476 32.209 31.700 0.056 0.000 0.854 161 K N 1.758 122.169 120.400 0.018 0.000 1.984 161 K HA -0.171 4.419 4.320 0.451 0.000 0.209 161 K C 1.514 178.139 176.600 0.041 0.000 1.046 161 K CA 1.283 57.581 56.287 0.017 0.000 0.934 161 K CB -1.057 31.443 32.500 0.000 0.000 0.717 161 K HN 0.384 nan 8.250 nan 0.000 0.438 162 N N 0.819 119.535 118.700 0.026 0.000 2.305 162 N HA -0.275 4.736 4.740 0.451 0.000 0.176 162 N C 0.229 175.755 175.510 0.026 0.000 0.748 162 N CA 0.952 54.012 53.050 0.017 0.000 0.932 162 N CB -0.712 37.780 38.487 0.007 0.000 1.002 162 N HN 0.200 nan 8.380 nan 0.000 1.037 163 F N 2.003 121.908 119.950 -0.074 0.000 2.602 163 F HA 0.189 4.987 4.527 0.451 0.000 0.385 163 F C -1.710 173.995 175.800 -0.157 0.000 1.063 163 F CA -1.766 56.172 58.000 -0.103 0.000 1.233 163 F CB 0.258 39.233 39.000 -0.042 0.000 1.067 163 F HN 0.044 nan 8.300 nan 0.000 0.564 164 P HA 0.161 nan 4.420 nan 0.000 0.271 164 P C -1.040 176.011 177.300 -0.415 0.000 1.216 164 P CA -0.033 62.557 63.100 -0.850 0.000 0.776 164 P CB 0.645 31.467 31.700 -1.462 0.000 0.881 165 D N -0.356 119.837 120.400 -0.346 0.000 2.712 165 D HA 0.135 5.046 4.640 0.451 0.000 0.300 165 D C -0.283 175.924 176.300 -0.155 0.000 1.521 165 D CA -0.177 53.722 54.000 -0.167 0.000 0.790 165 D CB -0.706 40.042 40.800 -0.086 0.000 1.155 165 D HN 0.198 nan 8.370 nan 0.000 0.456 166 N N 0.000 118.559 118.700 -0.235 0.000 1.763 166 N HA 0.000 5.011 4.740 0.451 0.000 0.220 166 N CA 0.000 52.994 53.050 -0.094 0.000 0.885 166 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 166 N HN 0.000 nan 8.380 nan 0.000 0.667