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 2hms_1_A DATA FIRST_RESID 7 DATA SEQUENCE KQFAVIGLGR FGGSIVKELH RMGHEVLAVD INEEKVNAYA SYATHAVIAN DATA SEQUENCE ATEENELLSL GIRNFEYVIV AIGANIQAST LTTLLLKELD IPNIWVKAQN DATA SEQUENCE YYHHKVLEKI GADRIIHPEK DMGVKIAQSL SDENVLNY 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.293 176.600 -0.512 0.000 0.988 7 K CA 0.000 56.087 56.287 -0.334 0.000 0.838 7 K CB 0.000 32.420 32.500 -0.134 0.000 1.064 8 Q N 1.088 120.561 119.800 -0.545 0.000 2.349 8 Q HA 0.406 4.746 4.340 0.000 0.000 0.254 8 Q C -1.693 174.103 176.000 -0.340 0.000 0.980 8 Q CA -0.028 55.556 55.803 -0.364 0.000 0.924 8 Q CB 0.433 28.969 28.738 -0.336 0.000 1.209 8 Q HN 0.061 nan 8.270 nan 0.000 0.445 9 F N 1.721 121.841 119.950 0.283 0.000 2.507 9 F HA 0.788 5.315 4.527 0.000 0.000 0.325 9 F C -0.050 175.877 175.800 0.212 0.000 1.116 9 F CA -0.964 57.154 58.000 0.198 0.000 0.930 9 F CB 1.927 40.919 39.000 -0.015 0.000 1.146 9 F HN 0.510 nan 8.300 nan 0.000 0.447 10 A N 2.675 125.587 122.820 0.154 0.000 2.374 10 A HA 0.847 5.167 4.320 0.000 0.000 0.305 10 A C -1.666 175.844 177.584 -0.124 0.000 1.053 10 A CA -0.707 51.194 52.037 -0.226 0.000 0.726 10 A CB 1.345 19.820 19.000 -0.875 0.000 1.229 10 A HN 0.508 nan 8.150 nan 0.000 0.431 11 V N 3.694 123.535 119.914 -0.122 0.000 2.444 11 V HA 0.428 4.548 4.120 0.000 0.000 0.294 11 V C -0.468 175.556 176.094 -0.115 0.000 1.022 11 V CA -0.187 62.046 62.300 -0.112 0.000 0.850 11 V CB 1.363 33.103 31.823 -0.139 0.000 0.992 11 V HN 0.750 nan 8.190 nan 0.000 0.426 12 I N 4.062 124.583 120.570 -0.082 0.000 2.339 12 I HA 0.738 4.908 4.170 0.000 0.000 0.290 12 I C 0.667 176.759 176.117 -0.041 0.000 0.994 12 I CA -0.295 60.965 61.300 -0.067 0.000 1.191 12 I CB 1.615 39.585 38.000 -0.051 0.000 1.343 12 I HN 0.881 nan 8.210 nan 0.000 0.458 13 G N 6.405 115.170 108.800 -0.058 0.000 3.035 13 G HA2 -0.127 3.833 3.960 0.000 0.000 0.674 13 G HA3 -0.127 3.833 3.960 0.000 0.000 0.674 13 G C -0.629 174.216 174.900 -0.092 0.000 1.159 13 G CA -0.941 44.135 45.100 -0.040 0.000 1.098 13 G HN 0.580 nan 8.290 nan 0.000 0.473 14 L N 2.564 123.699 121.223 -0.147 0.000 2.796 14 L HA 0.455 4.795 4.340 0.000 0.000 0.235 14 L C 1.553 178.310 176.870 -0.188 0.000 1.344 14 L CA 0.167 54.824 54.840 -0.304 0.000 1.245 14 L CB -0.237 41.535 42.059 -0.478 0.000 1.556 14 L HN 0.628 nan 8.230 nan 0.000 0.423 15 G N -0.189 108.568 108.800 -0.072 0.000 2.574 15 G HA2 0.253 4.213 3.960 0.000 0.000 0.248 15 G HA3 0.253 4.213 3.960 0.000 0.000 0.248 15 G C 0.839 175.759 174.900 0.034 0.000 1.422 15 G CA -0.492 44.615 45.100 0.011 0.000 1.051 15 G HN 0.298 nan 8.290 nan 0.000 0.560 16 R N -1.478 119.069 120.500 0.079 0.000 2.094 16 R HA -0.125 4.215 4.340 0.000 0.000 0.239 16 R C 2.242 178.615 176.300 0.122 0.000 1.137 16 R CA 1.847 58.004 56.100 0.094 0.000 0.943 16 R CB -0.526 29.831 30.300 0.095 0.000 0.850 16 R HN 0.421 nan 8.270 nan 0.000 0.433 17 F N 0.807 120.749 119.950 -0.013 0.000 2.022 17 F HA -0.046 4.481 4.527 0.000 0.000 0.293 17 F C 2.346 178.121 175.800 -0.040 0.000 1.142 17 F CA 1.886 59.877 58.000 -0.015 0.000 1.177 17 F CB -1.061 37.936 39.000 -0.006 0.000 0.982 17 F HN 0.017 nan 8.300 nan 0.000 0.473 18 G N -0.499 108.242 108.800 -0.098 0.000 2.446 18 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 18 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 18 G C 1.893 176.595 174.900 -0.330 0.000 1.168 18 G CA 0.779 45.712 45.100 -0.279 0.000 0.771 18 G HN 0.691 nan 8.290 nan 0.000 0.551 19 G N -0.045 108.559 108.800 -0.326 0.000 2.448 19 G HA2 -0.125 3.835 3.960 0.000 0.000 0.219 19 G HA3 -0.125 3.835 3.960 0.000 0.000 0.219 19 G C 2.018 176.850 174.900 -0.113 0.000 1.127 19 G CA 1.414 46.231 45.100 -0.472 0.000 0.766 19 G HN 0.483 nan 8.290 nan 0.000 0.552 20 S N -0.149 115.485 115.700 -0.110 0.000 2.428 20 S HA 0.017 4.487 4.470 0.000 0.000 0.230 20 S C 2.196 176.708 174.600 -0.145 0.000 1.014 20 S CA 0.877 59.026 58.200 -0.085 0.000 0.957 20 S CB -0.175 62.992 63.200 -0.055 0.000 0.784 20 S HN 0.484 nan 8.310 nan 0.000 0.499 21 I N 0.075 120.488 120.570 -0.262 0.000 2.584 21 I HA -0.004 4.166 4.170 0.000 0.000 0.255 21 I C 1.777 177.783 176.117 -0.184 0.000 1.145 21 I CA 0.879 62.015 61.300 -0.273 0.000 1.462 21 I CB -0.172 37.572 38.000 -0.428 0.000 1.102 21 I HN 0.094 nan 8.210 nan 0.000 0.433 22 V N 1.884 121.703 119.914 -0.159 0.000 2.343 22 V HA -0.234 3.886 4.120 0.000 0.000 0.247 22 V C 2.634 178.759 176.094 0.051 0.000 1.051 22 V CA 1.781 64.046 62.300 -0.058 0.000 1.036 22 V CB -0.808 30.970 31.823 -0.074 0.000 0.654 22 V HN 0.392 nan 8.190 nan 0.000 0.451 23 K N -0.568 119.853 120.400 0.034 0.000 2.057 23 K HA -0.183 4.137 4.320 0.000 0.000 0.207 23 K C 2.242 178.905 176.600 0.106 0.000 1.049 23 K CA 1.200 57.520 56.287 0.055 0.000 0.931 23 K CB -0.192 32.247 32.500 -0.101 0.000 0.714 23 K HN 0.387 nan 8.250 nan 0.000 0.440 24 E N 1.020 121.233 120.200 0.022 0.000 2.072 24 E HA -0.106 4.244 4.350 0.000 0.000 0.191 24 E C 2.164 178.781 176.600 0.028 0.000 0.985 24 E CA 0.726 57.133 56.400 0.013 0.000 0.801 24 E CB -0.120 29.555 29.700 -0.042 0.000 0.750 24 E HN 0.262 nan 8.360 nan 0.000 0.452 25 L N -0.060 121.160 121.223 -0.006 0.000 2.046 25 L HA -0.226 4.114 4.340 0.000 0.000 0.208 25 L C 2.624 179.584 176.870 0.150 0.000 1.077 25 L CA 1.451 56.298 54.840 0.011 0.000 0.747 25 L CB -0.584 41.411 42.059 -0.106 0.000 0.896 25 L HN 0.215 nan 8.230 nan 0.000 0.432 26 H N 0.490 119.609 119.070 0.082 0.000 2.293 26 H HA -0.202 4.354 4.556 0.000 0.000 0.300 26 H C 2.416 177.791 175.328 0.079 0.000 1.082 26 H CA 1.913 58.024 56.048 0.105 0.000 1.308 26 H CB -0.011 29.850 29.762 0.164 0.000 1.375 26 H HN 0.058 nan 8.280 nan 0.000 0.495 27 R N -0.135 120.428 120.500 0.106 0.000 2.200 27 R HA -0.108 4.232 4.340 0.000 0.000 0.234 27 R C 1.137 177.417 176.300 -0.034 0.000 1.127 27 R CA 1.731 57.844 56.100 0.021 0.000 0.989 27 R CB -0.089 30.259 30.300 0.080 0.000 0.869 27 R HN 0.421 nan 8.270 nan 0.000 0.459 28 M N -0.496 119.098 119.600 -0.009 0.000 2.419 28 M HA 0.192 4.672 4.480 0.000 0.000 0.252 28 M C 0.567 176.790 176.300 -0.129 0.000 1.143 28 M CA 0.538 55.822 55.300 -0.027 0.000 0.985 28 M CB 1.347 33.986 32.600 0.065 0.000 1.489 28 M HN 0.412 nan 8.290 nan 0.000 0.484 29 G N 0.956 109.668 108.800 -0.146 0.000 2.176 29 G HA2 -0.210 3.750 3.960 0.000 0.000 0.252 29 G HA3 -0.210 3.750 3.960 0.000 0.000 0.252 29 G C -0.214 174.582 174.900 -0.174 0.000 1.024 29 G CA -0.098 44.889 45.100 -0.189 0.000 0.755 29 G HN 0.548 nan 8.290 nan 0.000 0.507 30 H N 0.273 119.353 119.070 0.017 0.000 2.496 30 H HA 0.381 4.937 4.556 0.000 0.000 0.342 30 H C 0.423 175.837 175.328 0.143 0.000 1.170 30 H CA -0.325 55.786 56.048 0.105 0.000 1.274 30 H CB 1.073 30.919 29.762 0.139 0.000 1.538 30 H HN 0.472 nan 8.280 nan 0.000 0.542 31 E N 1.283 121.680 120.200 0.329 0.000 2.289 31 E HA 0.332 4.682 4.350 0.000 0.000 0.278 31 E C -0.760 176.038 176.600 0.330 0.000 1.032 31 E CA -0.448 56.099 56.400 0.246 0.000 0.854 31 E CB 1.276 31.071 29.700 0.159 0.000 1.046 31 E HN 0.142 nan 8.360 nan 0.000 0.409 32 V N 4.177 124.258 119.914 0.278 0.000 2.686 32 V HA 0.224 4.344 4.120 0.000 0.000 0.306 32 V C -0.534 175.706 176.094 0.242 0.000 1.065 32 V CA -0.840 61.625 62.300 0.274 0.000 0.894 32 V CB 1.899 33.837 31.823 0.192 0.000 1.004 32 V HN 0.606 nan 8.190 nan 0.000 0.424 33 L N 4.564 125.937 121.223 0.250 0.000 2.264 33 L HA 0.795 5.135 4.340 0.000 0.000 0.287 33 L C 0.299 177.184 176.870 0.025 0.000 1.039 33 L CA -0.249 54.695 54.840 0.174 0.000 0.829 33 L CB 1.044 43.174 42.059 0.118 0.000 1.211 33 L HN 0.868 nan 8.230 nan 0.000 0.427 34 A N 5.139 127.986 122.820 0.044 0.000 2.301 34 A HA 0.636 4.956 4.320 0.000 0.000 0.312 34 A C -0.933 176.634 177.584 -0.027 0.000 1.182 34 A CA -0.412 51.611 52.037 -0.023 0.000 0.826 34 A CB 1.676 20.670 19.000 -0.010 0.000 1.134 34 A HN 0.587 nan 8.150 nan 0.000 0.501 35 V N 2.238 122.111 119.914 -0.069 0.000 2.888 35 V HA 0.765 4.885 4.120 0.000 0.000 0.309 35 V C -1.643 174.419 176.094 -0.054 0.000 1.114 35 V CA -0.498 61.771 62.300 -0.051 0.000 0.940 35 V CB 1.965 33.748 31.823 -0.067 0.000 1.021 35 V HN 1.080 nan 8.190 nan 0.000 0.426 36 D N 2.606 122.988 120.400 -0.028 0.000 2.639 36 D HA 0.376 5.016 4.640 0.000 0.000 0.271 36 D C 0.741 177.038 176.300 -0.005 0.000 1.254 36 D CA -0.009 53.978 54.000 -0.022 0.000 0.810 36 D CB 2.259 43.046 40.800 -0.021 0.000 1.351 36 D HN 0.563 nan 8.370 nan 0.000 0.427 37 I N -0.670 119.900 120.570 -0.001 0.000 2.584 37 I HA 0.107 4.277 4.170 0.000 0.000 0.255 37 I C 0.705 176.828 176.117 0.011 0.000 1.145 37 I CA 0.088 61.390 61.300 0.004 0.000 1.462 37 I CB -0.354 37.648 38.000 0.003 0.000 1.102 37 I HN 0.206 nan 8.210 nan 0.000 0.433 38 N N 1.654 120.365 118.700 0.017 0.000 2.430 38 N HA 0.146 4.887 4.740 0.000 0.000 0.292 38 N C 0.647 176.177 175.510 0.034 0.000 1.051 38 N CA -0.513 52.551 53.050 0.024 0.000 0.917 38 N CB 1.532 40.034 38.487 0.025 0.000 1.164 38 N HN 0.296 nan 8.380 nan 0.000 0.484 39 E N 1.856 122.075 120.200 0.033 0.000 2.153 39 E HA -0.310 4.040 4.350 0.000 0.000 0.194 39 E C 0.850 177.481 176.600 0.052 0.000 0.988 39 E CA 1.113 57.537 56.400 0.040 0.000 0.811 39 E CB -0.193 29.526 29.700 0.032 0.000 0.746 39 E HN 0.744 nan 8.360 nan 0.000 0.466 40 E N 1.907 122.135 120.200 0.047 0.000 2.070 40 E HA -0.262 4.088 4.350 0.000 0.000 0.197 40 E C 1.896 178.546 176.600 0.083 0.000 1.004 40 E CA 1.509 57.941 56.400 0.053 0.000 0.805 40 E CB -0.369 29.357 29.700 0.043 0.000 0.744 40 E HN 0.158 nan 8.360 nan 0.000 0.451 41 K N 0.930 121.388 120.400 0.098 0.000 2.002 41 K HA -0.049 4.271 4.320 0.000 0.000 0.209 41 K C 2.347 179.076 176.600 0.215 0.000 1.048 41 K CA 1.098 57.483 56.287 0.164 0.000 0.930 41 K CB -0.594 31.966 32.500 0.101 0.000 0.714 41 K HN 0.024 nan 8.250 nan 0.000 0.438 42 V N 2.016 122.006 119.914 0.128 0.000 2.324 42 V HA -0.320 3.800 4.120 0.000 0.000 0.250 42 V C 1.814 177.995 176.094 0.145 0.000 1.060 42 V CA 2.056 64.430 62.300 0.124 0.000 1.042 42 V CB -0.607 31.260 31.823 0.073 0.000 0.650 42 V HN 0.377 nan 8.190 nan 0.000 0.450 43 N N 0.710 119.475 118.700 0.107 0.000 2.142 43 N HA -0.079 4.661 4.740 0.000 0.000 0.186 43 N C 1.804 177.359 175.510 0.076 0.000 1.023 43 N CA 1.610 54.707 53.050 0.079 0.000 0.852 43 N CB -0.563 37.954 38.487 0.050 0.000 0.998 43 N HN 0.491 nan 8.380 nan 0.000 0.424 44 A N -0.593 122.272 122.820 0.075 0.000 2.259 44 A HA -0.090 4.230 4.320 0.000 0.000 0.212 44 A C 0.773 178.257 177.584 -0.166 0.000 1.178 44 A CA 0.898 52.916 52.037 -0.032 0.000 0.734 44 A CB -0.486 18.476 19.000 -0.064 0.000 0.774 44 A HN 0.373 nan 8.150 nan 0.000 0.481 45 Y N -2.452 117.913 120.300 0.108 0.000 2.527 45 Y HA 0.388 4.938 4.550 0.000 0.000 0.247 45 Y C 2.183 178.151 175.900 0.112 0.000 1.138 45 Y CA -0.101 58.094 58.100 0.159 0.000 1.228 45 Y CB 0.068 38.561 38.460 0.055 0.000 1.252 45 Y HN 0.254 nan 8.280 nan 0.000 0.531 46 A N 0.286 123.195 122.820 0.147 0.000 1.908 46 A HA -0.238 4.082 4.320 0.000 0.000 0.218 46 A C 2.282 179.843 177.584 -0.037 0.000 1.181 46 A CA 2.387 54.463 52.037 0.064 0.000 0.627 46 A CB -0.895 18.129 19.000 0.040 0.000 0.818 46 A HN 0.403 nan 8.150 nan 0.000 0.445 47 S N -1.833 113.786 115.700 -0.135 0.000 2.515 47 S HA -0.070 4.400 4.470 0.000 0.000 0.231 47 S C 1.193 175.397 174.600 -0.661 0.000 0.987 47 S CA 1.019 59.003 58.200 -0.361 0.000 0.936 47 S CB -0.601 62.316 63.200 -0.473 0.000 0.766 47 S HN 0.629 nan 8.310 nan 0.000 0.528 48 Y N 1.624 121.704 120.300 -0.367 0.000 2.467 48 Y HA 0.672 5.222 4.550 0.000 0.000 0.250 48 Y C 0.888 176.446 175.900 -0.570 0.000 1.155 48 Y CA -0.265 57.398 58.100 -0.727 0.000 1.249 48 Y CB 0.206 38.511 38.460 -0.259 0.000 1.146 48 Y HN 0.414 nan 8.280 nan 0.000 0.524 49 A N -0.498 122.240 122.820 -0.137 0.000 2.475 49 A HA 0.441 4.761 4.320 0.000 0.000 0.301 49 A C 0.981 178.575 177.584 0.017 0.000 1.059 49 A CA -0.044 52.016 52.037 0.038 0.000 0.710 49 A CB 0.910 19.973 19.000 0.105 0.000 1.288 49 A HN 0.102 nan 8.150 nan 0.000 0.408 50 T N -0.039 114.539 114.554 0.041 0.000 2.929 50 T HA -0.027 4.323 4.350 0.000 0.000 0.271 50 T C 0.373 174.806 174.700 -0.444 0.000 1.085 50 T CA 1.772 63.785 62.100 -0.146 0.000 1.125 50 T CB -0.374 68.439 68.868 -0.092 0.000 0.874 50 T HN 0.655 nan 8.240 nan 0.000 0.494 51 H N -0.635 118.498 119.070 0.104 0.000 3.087 51 H HA 0.574 5.130 4.556 0.000 0.000 0.348 51 H C -1.245 174.129 175.328 0.076 0.000 1.092 51 H CA -0.571 55.529 56.048 0.087 0.000 1.285 51 H CB 1.347 31.170 29.762 0.102 0.000 1.875 51 H HN 0.216 nan 8.280 nan 0.000 0.512 52 A N 3.729 126.669 122.820 0.200 0.000 2.360 52 A HA 0.580 4.900 4.320 0.000 0.000 0.309 52 A C -0.449 177.194 177.584 0.097 0.000 1.311 52 A CA -0.527 51.588 52.037 0.130 0.000 0.805 52 A CB 0.304 19.382 19.000 0.130 0.000 1.144 52 A HN 0.271 nan 8.150 nan 0.000 0.486 53 V N 3.418 123.371 119.914 0.065 0.000 2.612 53 V HA 0.401 4.521 4.120 0.000 0.000 0.301 53 V C 0.202 176.308 176.094 0.021 0.000 1.046 53 V CA -0.501 61.821 62.300 0.035 0.000 0.946 53 V CB 1.722 33.554 31.823 0.016 0.000 1.003 53 V HN 0.736 nan 8.190 nan 0.000 0.459 54 I N 3.481 124.062 120.570 0.018 0.000 2.342 54 I HA 0.693 4.863 4.170 0.000 0.000 0.291 54 I C 0.298 176.417 176.117 0.003 0.000 1.010 54 I CA 0.159 61.466 61.300 0.013 0.000 1.308 54 I CB 1.181 39.191 38.000 0.017 0.000 1.400 54 I HN 0.823 nan 8.210 nan 0.000 0.488 55 A N 5.159 127.978 122.820 -0.002 0.000 2.597 55 A HA 0.504 4.824 4.320 0.000 0.000 0.292 55 A C -1.422 176.157 177.584 -0.008 0.000 1.057 55 A CA -0.736 51.297 52.037 -0.007 0.000 0.674 55 A CB 1.535 20.527 19.000 -0.013 0.000 1.278 55 A HN 0.616 nan 8.150 nan 0.000 0.416 56 N N 0.689 119.385 118.700 -0.007 0.000 2.546 56 N HA 0.517 5.257 4.740 0.000 0.000 0.238 56 N C 0.818 176.322 175.510 -0.009 0.000 0.984 56 N CA 0.289 53.336 53.050 -0.006 0.000 0.935 56 N CB 1.487 39.972 38.487 -0.003 0.000 1.122 56 N HN 0.872 nan 8.380 nan 0.000 0.510 57 A N 2.151 124.964 122.820 -0.012 0.000 2.076 57 A HA -0.160 4.160 4.320 0.000 0.000 0.220 57 A C 1.932 179.510 177.584 -0.008 0.000 1.160 57 A CA 1.992 54.020 52.037 -0.015 0.000 0.653 57 A CB -0.955 18.035 19.000 -0.017 0.000 0.801 57 A HN 0.767 nan 8.150 nan 0.000 0.455 58 T N -2.171 112.380 114.554 -0.005 0.000 3.035 58 T HA -0.013 4.337 4.350 0.000 0.000 0.268 58 T C 0.457 175.155 174.700 -0.003 0.000 1.109 58 T CA 0.599 62.698 62.100 -0.003 0.000 1.119 58 T CB -0.186 68.681 68.868 -0.002 0.000 0.900 58 T HN 0.369 nan 8.240 nan 0.000 0.503 59 E N 2.817 123.015 120.200 -0.004 0.000 2.129 59 E HA 0.076 4.426 4.350 0.000 0.000 0.283 59 E C 1.279 177.877 176.600 -0.004 0.000 1.080 59 E CA -0.185 56.213 56.400 -0.003 0.000 0.867 59 E CB 1.026 30.724 29.700 -0.003 0.000 1.056 59 E HN 0.637 nan 8.360 nan 0.000 0.404 60 E N 4.357 124.556 120.200 -0.002 0.000 2.204 60 E HA -0.243 4.107 4.350 0.000 0.000 0.195 60 E C 0.918 177.517 176.600 -0.001 0.000 0.990 60 E CA 1.039 57.438 56.400 -0.001 0.000 0.821 60 E CB -0.171 29.529 29.700 -0.001 0.000 0.750 60 E HN 0.485 nan 8.360 nan 0.000 0.477 61 N N 1.404 120.103 118.700 -0.001 0.000 2.207 61 N HA -0.162 4.578 4.740 0.000 0.000 0.182 61 N C 1.594 177.104 175.510 -0.000 0.000 1.020 61 N CA 0.961 54.011 53.050 0.000 0.000 0.858 61 N CB -0.433 38.054 38.487 -0.000 0.000 0.991 61 N HN 0.255 nan 8.380 nan 0.000 0.427 62 E N 0.113 120.312 120.200 -0.002 0.000 2.204 62 E HA -0.071 4.279 4.350 0.000 0.000 0.194 62 E C 1.759 178.356 176.600 -0.005 0.000 0.989 62 E CA 0.428 56.825 56.400 -0.004 0.000 0.824 62 E CB 0.013 29.710 29.700 -0.005 0.000 0.756 62 E HN 0.182 nan 8.360 nan 0.000 0.477 63 L N 0.423 121.643 121.223 -0.006 0.000 2.156 63 L HA -0.124 4.216 4.340 0.000 0.000 0.208 63 L C 2.035 178.907 176.870 0.004 0.000 1.095 63 L CA 1.275 56.110 54.840 -0.008 0.000 0.770 63 L CB -0.131 41.923 42.059 -0.009 0.000 0.914 63 L HN 0.129 nan 8.230 nan 0.000 0.439 64 L N -2.081 119.147 121.223 0.008 0.000 2.156 64 L HA -0.120 4.220 4.340 0.000 0.000 0.208 64 L C 2.410 179.291 176.870 0.017 0.000 1.095 64 L CA 0.724 55.573 54.840 0.015 0.000 0.770 64 L CB -0.512 41.553 42.059 0.010 0.000 0.914 64 L HN 0.141 nan 8.230 nan 0.000 0.439 65 S N 0.272 115.978 115.700 0.010 0.000 2.383 65 S HA -0.126 4.344 4.470 0.000 0.000 0.229 65 S C 1.700 176.309 174.600 0.015 0.000 1.030 65 S CA 1.103 59.308 58.200 0.008 0.000 1.002 65 S CB -0.188 63.013 63.200 0.002 0.000 0.829 65 S HN 0.183 nan 8.310 nan 0.000 0.467 66 L N 0.970 122.205 121.223 0.020 0.000 2.552 66 L HA 0.226 4.566 4.340 0.000 0.000 0.227 66 L C 1.683 178.615 176.870 0.103 0.000 1.146 66 L CA 0.571 55.434 54.840 0.039 0.000 0.858 66 L CB -1.576 40.487 42.059 0.007 0.000 0.969 66 L HN 0.416 nan 8.230 nan 0.000 0.451 67 G N -0.063 108.787 108.800 0.084 0.000 2.305 67 G HA2 -0.318 3.642 3.960 0.000 0.000 0.287 67 G HA3 -0.318 3.642 3.960 0.000 0.000 0.287 67 G C 1.249 176.281 174.900 0.221 0.000 1.036 67 G CA 0.438 45.605 45.100 0.111 0.000 0.887 67 G HN 0.263 nan 8.290 nan 0.000 0.505 68 I N -0.088 120.583 120.570 0.168 0.000 2.657 68 I HA -0.089 4.081 4.170 0.000 0.000 0.261 68 I C 2.518 178.789 176.117 0.257 0.000 1.212 68 I CA 1.674 63.076 61.300 0.170 0.000 1.453 68 I CB -0.418 37.574 38.000 -0.014 0.000 1.092 68 I HN 0.529 nan 8.210 nan 0.000 0.452 69 R N 0.805 121.401 120.500 0.161 0.000 2.237 69 R HA -0.088 4.252 4.340 0.000 0.000 0.219 69 R C 1.151 177.516 176.300 0.108 0.000 1.080 69 R CA 0.640 56.804 56.100 0.107 0.000 0.995 69 R CB 0.026 30.358 30.300 0.053 0.000 0.875 69 R HN 0.413 nan 8.270 nan 0.000 0.462 70 N N -0.023 118.758 118.700 0.135 0.000 2.449 70 N HA -0.029 4.711 4.740 0.000 0.000 0.191 70 N C -0.879 174.529 175.510 -0.169 0.000 1.161 70 N CA 0.563 53.583 53.050 -0.050 0.000 0.863 70 N CB 0.201 38.587 38.487 -0.168 0.000 0.980 70 N HN 0.009 nan 8.380 nan 0.000 0.458 71 F N 0.306 120.230 119.950 -0.042 0.000 2.480 71 F HA 0.317 4.844 4.527 0.000 0.000 0.329 71 F C 1.649 177.399 175.800 -0.083 0.000 1.091 71 F CA -0.925 57.040 58.000 -0.058 0.000 0.972 71 F CB 1.748 40.728 39.000 -0.032 0.000 1.150 71 F HN -0.180 nan 8.300 nan 0.000 0.467 72 E N 1.252 121.489 120.200 0.063 0.000 2.250 72 E HA -0.026 4.324 4.350 0.000 0.000 0.192 72 E C -0.765 175.721 176.600 -0.189 0.000 0.986 72 E CA 0.804 57.164 56.400 -0.066 0.000 0.849 72 E CB 0.335 29.998 29.700 -0.062 0.000 0.797 72 E HN 0.483 nan 8.360 nan 0.000 0.482 73 Y N 0.050 120.306 120.300 -0.073 0.000 2.326 73 Y HA 0.285 4.835 4.550 0.000 0.000 0.329 73 Y C -0.541 175.329 175.900 -0.051 0.000 0.973 73 Y CA -0.724 57.311 58.100 -0.108 0.000 1.162 73 Y CB 1.746 40.135 38.460 -0.118 0.000 1.147 73 Y HN -0.332 nan 8.280 nan 0.000 0.456 74 V N 5.632 125.562 119.914 0.026 0.000 2.487 74 V HA 0.453 4.573 4.120 0.000 0.000 0.298 74 V C -0.638 175.470 176.094 0.024 0.000 1.028 74 V CA -0.791 61.503 62.300 -0.009 0.000 0.860 74 V CB 1.647 33.445 31.823 -0.042 0.000 0.991 74 V HN 0.460 nan 8.190 nan 0.000 0.427 75 I N 4.975 125.556 120.570 0.019 0.000 2.362 75 I HA 0.378 4.548 4.170 0.000 0.000 0.289 75 I C -0.018 176.147 176.117 0.081 0.000 0.994 75 I CA -0.249 61.107 61.300 0.094 0.000 1.158 75 I CB 1.866 39.905 38.000 0.065 0.000 1.315 75 I HN 0.319 nan 8.210 nan 0.000 0.451 76 V N 6.134 126.120 119.914 0.120 0.000 2.385 76 V HA 0.570 4.690 4.120 0.000 0.000 0.269 76 V C 0.762 176.942 176.094 0.144 0.000 1.043 76 V CA -0.259 62.095 62.300 0.090 0.000 0.906 76 V CB 0.958 32.823 31.823 0.070 0.000 0.995 76 V HN 0.879 nan 8.190 nan 0.000 0.467 77 A N 6.053 128.952 122.820 0.133 0.000 2.643 77 A HA 0.520 4.840 4.320 0.000 0.000 0.295 77 A C 0.288 177.944 177.584 0.120 0.000 1.065 77 A CA -0.352 51.812 52.037 0.212 0.000 0.986 77 A CB -0.063 19.122 19.000 0.308 0.000 1.212 77 A HN 0.698 nan 8.150 nan 0.000 0.516 78 I N 0.083 120.698 120.570 0.075 0.000 2.836 78 I HA 0.207 4.377 4.170 0.000 0.000 0.285 78 I C 1.504 177.649 176.117 0.046 0.000 1.174 78 I CA 0.337 61.665 61.300 0.046 0.000 1.405 78 I CB 0.995 39.016 38.000 0.034 0.000 1.385 78 I HN 0.348 nan 8.210 nan 0.000 0.594 79 G N 2.183 111.000 108.800 0.028 0.000 3.365 79 G HA2 0.349 4.309 3.960 0.000 0.000 0.185 79 G HA3 0.349 4.309 3.960 0.000 0.000 0.185 79 G C 1.212 176.112 174.900 0.000 0.000 1.565 79 G CA 0.364 45.475 45.100 0.019 0.000 0.984 79 G HN 0.724 nan 8.290 nan 0.000 0.604 80 A N 0.236 123.054 122.820 -0.003 0.000 1.935 80 A HA -0.240 4.080 4.320 0.000 0.000 0.224 80 A C 1.696 179.261 177.584 -0.033 0.000 1.324 80 A CA 1.963 53.991 52.037 -0.014 0.000 0.686 80 A CB -1.046 17.950 19.000 -0.007 0.000 0.837 80 A HN 0.462 nan 8.150 nan 0.000 0.481 81 N N 0.888 119.571 118.700 -0.027 0.000 2.454 81 N HA 0.108 4.848 4.740 0.000 0.000 0.285 81 N C 0.934 176.400 175.510 -0.073 0.000 1.233 81 N CA 0.177 53.203 53.050 -0.040 0.000 1.036 81 N CB -0.110 38.364 38.487 -0.023 0.000 1.423 81 N HN 0.532 nan 8.380 nan 0.000 0.495 82 I N 1.693 122.184 120.570 -0.132 0.000 2.208 82 I HA -0.335 3.835 4.170 0.000 0.000 0.245 82 I C 1.813 177.805 176.117 -0.209 0.000 1.097 82 I CA 1.095 62.224 61.300 -0.285 0.000 1.363 82 I CB 0.004 37.768 38.000 -0.393 0.000 1.051 82 I HN 0.389 nan 8.210 nan 0.000 0.413 83 Q N 0.887 120.620 119.800 -0.111 0.000 2.084 83 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 83 Q C 2.446 178.432 176.000 -0.024 0.000 0.978 83 Q CA 1.913 57.683 55.803 -0.055 0.000 0.844 83 Q CB -0.556 28.160 28.738 -0.037 0.000 0.898 83 Q HN 0.549 nan 8.270 nan 0.000 0.426 84 A N 0.015 122.820 122.820 -0.024 0.000 1.917 84 A HA -0.288 4.032 4.320 0.000 0.000 0.219 84 A C 2.246 179.838 177.584 0.014 0.000 1.182 84 A CA 2.099 54.133 52.037 -0.005 0.000 0.633 84 A CB -1.122 17.874 19.000 -0.007 0.000 0.819 84 A HN 0.387 nan 8.150 nan 0.000 0.448 85 S N -0.909 114.806 115.700 0.026 0.000 2.343 85 S HA -0.190 4.280 4.470 0.000 0.000 0.219 85 S C 2.322 176.988 174.600 0.109 0.000 1.033 85 S CA 2.645 60.896 58.200 0.085 0.000 1.014 85 S CB -0.860 62.439 63.200 0.166 0.000 0.915 85 S HN 0.858 nan 8.310 nan 0.000 0.435 86 T N 0.374 115.011 114.554 0.140 0.000 2.867 86 T HA -0.050 4.300 4.350 0.000 0.000 0.268 86 T C 1.832 176.562 174.700 0.049 0.000 1.057 86 T CA 1.353 63.522 62.100 0.116 0.000 1.136 86 T CB -0.584 68.361 68.868 0.129 0.000 0.874 86 T HN 0.269 nan 8.240 nan 0.000 0.466 87 L N 1.772 123.014 121.223 0.031 0.000 2.017 87 L HA 0.041 4.381 4.340 0.000 0.000 0.208 87 L C 2.655 179.533 176.870 0.014 0.000 1.073 87 L CA 2.234 57.083 54.840 0.015 0.000 0.745 87 L CB -1.407 40.656 42.059 0.006 0.000 0.894 87 L HN 0.316 nan 8.230 nan 0.000 0.432 88 T N -1.386 113.178 114.554 0.018 0.000 2.652 88 T HA -0.225 4.125 4.350 0.000 0.000 0.267 88 T C 1.788 176.495 174.700 0.013 0.000 1.039 88 T CA 2.093 64.200 62.100 0.012 0.000 1.153 88 T CB -0.718 68.158 68.868 0.014 0.000 0.863 88 T HN 0.622 nan 8.240 nan 0.000 0.428 89 T N 0.858 115.425 114.554 0.021 0.000 3.007 89 T HA -0.007 4.343 4.350 0.000 0.000 0.270 89 T C 1.862 176.567 174.700 0.009 0.000 1.107 89 T CA 0.484 62.593 62.100 0.016 0.000 1.118 89 T CB -0.366 68.511 68.868 0.014 0.000 0.889 89 T HN 0.065 nan 8.240 nan 0.000 0.506 90 L N 0.324 121.553 121.223 0.009 0.000 2.095 90 L HA 0.355 4.695 4.340 0.000 0.000 0.204 90 L C 2.424 179.296 176.870 0.002 0.000 1.080 90 L CA 1.252 56.094 54.840 0.004 0.000 0.759 90 L CB -0.818 41.244 42.059 0.005 0.000 0.914 90 L HN 0.320 nan 8.230 nan 0.000 0.439 91 L N -0.721 120.504 121.223 0.003 0.000 1.989 91 L HA -0.226 4.114 4.340 0.000 0.000 0.211 91 L C 2.124 178.995 176.870 0.001 0.000 1.071 91 L CA 1.356 56.197 54.840 0.001 0.000 0.749 91 L CB -0.615 41.444 42.059 -0.000 0.000 0.890 91 L HN 0.344 nan 8.230 nan 0.000 0.431 92 L N -2.564 118.659 121.223 0.000 0.000 2.610 92 L HA 0.023 4.363 4.340 0.000 0.000 0.232 92 L C 1.839 178.710 176.870 0.001 0.000 1.149 92 L CA 1.166 56.005 54.840 -0.000 0.000 0.872 92 L CB -0.827 41.228 42.059 -0.006 0.000 0.992 92 L HN -0.019 nan 8.230 nan 0.000 0.447 93 K N 1.286 121.686 120.400 0.001 0.000 2.352 93 K HA 0.047 4.367 4.320 0.000 0.000 0.194 93 K C 1.480 178.079 176.600 -0.001 0.000 1.038 93 K CA 0.873 57.160 56.287 0.000 0.000 1.023 93 K CB 0.073 32.573 32.500 -0.000 0.000 0.840 93 K HN 0.675 nan 8.250 nan 0.000 0.519 94 E N -0.233 119.967 120.200 -0.000 0.000 2.463 94 E HA 0.033 4.383 4.350 0.000 0.000 0.193 94 E C 0.263 176.863 176.600 0.001 0.000 1.041 94 E CA 0.024 56.423 56.400 -0.001 0.000 0.879 94 E CB 0.204 29.904 29.700 -0.001 0.000 0.997 94 E HN 0.018 nan 8.360 nan 0.000 0.478 95 L N 0.846 122.071 121.223 0.002 0.000 2.728 95 L HA 0.179 4.519 4.340 0.000 0.000 0.238 95 L C -0.540 176.332 176.870 0.004 0.000 1.143 95 L CA 0.344 55.187 54.840 0.005 0.000 0.937 95 L CB -0.174 41.891 42.059 0.010 0.000 1.225 95 L HN -0.031 nan 8.230 nan 0.000 0.507 96 D N -0.720 119.679 120.400 -0.001 0.000 3.012 96 D HA -0.237 4.403 4.640 0.000 0.000 0.222 96 D C 0.305 176.599 176.300 -0.011 0.000 1.167 96 D CA 0.556 54.553 54.000 -0.006 0.000 0.854 96 D CB -1.201 39.595 40.800 -0.006 0.000 1.107 96 D HN 0.222 nan 8.370 nan 0.000 0.421 97 I N 0.296 120.861 120.570 -0.008 0.000 2.742 97 I HA -0.041 4.129 4.170 0.000 0.000 0.287 97 I C -0.760 175.330 176.117 -0.045 0.000 1.186 97 I CA -1.187 60.102 61.300 -0.018 0.000 1.417 97 I CB 0.570 38.566 38.000 -0.007 0.000 1.377 97 I HN -0.077 nan 8.210 nan 0.000 0.556 98 P HA -0.161 nan 4.420 nan 0.000 0.216 98 P C -0.531 176.675 177.300 -0.157 0.000 1.157 98 P CA 1.535 64.565 63.100 -0.117 0.000 0.880 98 P CB 0.157 31.763 31.700 -0.157 0.000 0.791 99 N N -0.866 117.684 118.700 -0.249 0.000 2.430 99 N HA 0.379 5.119 4.740 0.000 0.000 0.290 99 N C -0.864 174.607 175.510 -0.065 0.000 1.063 99 N CA -0.578 52.341 53.050 -0.219 0.000 0.883 99 N CB 1.470 39.516 38.487 -0.735 0.000 1.465 99 N HN 0.003 nan 8.380 nan 0.000 0.493 100 I N -1.932 118.727 120.570 0.148 0.000 2.410 100 I HA 0.673 4.843 4.170 0.000 0.000 0.286 100 I C -1.357 175.027 176.117 0.444 0.000 1.009 100 I CA -0.707 60.706 61.300 0.187 0.000 1.111 100 I CB 1.012 39.066 38.000 0.089 0.000 1.262 100 I HN 0.276 nan 8.210 nan 0.000 0.443 101 W N 5.606 126.942 121.300 0.060 0.000 2.529 101 W HA 0.701 5.361 4.660 0.000 0.000 0.321 101 W C -0.712 175.836 176.519 0.049 0.000 1.047 101 W CA -1.166 56.220 57.345 0.069 0.000 1.216 101 W CB 1.826 31.367 29.460 0.135 0.000 1.357 101 W HN 0.207 nan 8.180 nan 0.000 0.489 102 V N 2.995 123.011 119.914 0.171 0.000 2.735 102 V HA 0.380 4.500 4.120 0.000 0.000 0.310 102 V C -0.071 175.991 176.094 -0.054 0.000 1.061 102 V CA -1.778 60.555 62.300 0.055 0.000 0.913 102 V CB 1.946 33.733 31.823 -0.060 0.000 1.005 102 V HN 0.360 nan 8.190 nan 0.000 0.428 103 K N 2.822 123.188 120.400 -0.057 0.000 2.297 103 K HA 0.673 4.993 4.320 0.000 0.000 0.286 103 K C -0.197 176.243 176.600 -0.266 0.000 1.053 103 K CA -0.228 55.905 56.287 -0.257 0.000 0.940 103 K CB 1.151 33.462 32.500 -0.316 0.000 1.019 103 K HN 0.911 nan 8.250 nan 0.000 0.475 104 A N 3.773 126.328 122.820 -0.442 0.000 2.290 104 A HA 0.144 4.464 4.320 0.000 0.000 0.310 104 A C 0.515 178.046 177.584 -0.088 0.000 1.202 104 A CA -0.590 51.197 52.037 -0.416 0.000 0.837 104 A CB 1.428 19.997 19.000 -0.718 0.000 1.139 104 A HN 0.897 nan 8.150 nan 0.000 0.509 105 Q N 1.218 121.221 119.800 0.338 0.000 2.083 105 Q HA -0.029 4.311 4.340 0.000 0.000 0.198 105 Q C 0.496 176.601 176.000 0.175 0.000 0.969 105 Q CA 2.431 58.341 55.803 0.180 0.000 0.838 105 Q CB -0.028 28.765 28.738 0.092 0.000 0.900 105 Q HN 1.010 nan 8.270 nan 0.000 0.436 106 N N -4.074 114.781 118.700 0.259 0.000 3.526 106 N HA 0.013 4.753 4.740 0.000 0.000 0.328 106 N C -0.181 175.532 175.510 0.339 0.000 1.601 106 N CA -0.471 52.731 53.050 0.253 0.000 0.834 106 N CB -0.551 38.023 38.487 0.146 0.000 1.983 106 N HN -0.125 nan 8.380 nan 0.000 0.579 107 Y N -0.531 119.823 120.300 0.089 0.000 2.163 107 Y HA 0.054 4.604 4.550 0.000 0.000 0.288 107 Y C 1.395 177.402 175.900 0.178 0.000 1.136 107 Y CA 1.607 59.738 58.100 0.051 0.000 1.147 107 Y CB -0.380 37.995 38.460 -0.142 0.000 0.987 107 Y HN 0.546 nan 8.280 nan 0.000 0.509 108 Y N -0.674 119.632 120.300 0.010 0.000 2.293 108 Y HA -0.193 4.357 4.550 0.000 0.000 0.291 108 Y C 2.812 178.724 175.900 0.019 0.000 1.137 108 Y CA 1.467 59.524 58.100 -0.071 0.000 1.202 108 Y CB -1.294 37.181 38.460 0.026 0.000 0.990 108 Y HN 0.403 nan 8.280 nan 0.000 0.537 109 H N -1.560 117.591 119.070 0.135 0.000 2.353 109 H HA -0.212 4.344 4.556 0.000 0.000 0.300 109 H C 2.212 177.558 175.328 0.030 0.000 1.090 109 H CA 1.528 57.615 56.048 0.065 0.000 1.327 109 H CB 0.022 29.812 29.762 0.047 0.000 1.383 109 H HN 0.464 nan 8.280 nan 0.000 0.508 110 H N 0.600 119.670 119.070 0.001 0.000 2.319 110 H HA -0.088 4.468 4.556 0.000 0.000 0.299 110 H C 2.361 177.624 175.328 -0.108 0.000 1.092 110 H CA 2.023 58.028 56.048 -0.071 0.000 1.302 110 H CB 0.188 30.016 29.762 0.111 0.000 1.373 110 H HN 0.187 nan 8.280 nan 0.000 0.497 111 K N -0.324 120.098 120.400 0.037 0.000 2.097 111 K HA -0.112 4.208 4.320 0.000 0.000 0.206 111 K C 2.238 178.817 176.600 -0.034 0.000 1.049 111 K CA 1.128 57.408 56.287 -0.011 0.000 0.933 111 K CB -0.184 32.246 32.500 -0.117 0.000 0.717 111 K HN 0.222 nan 8.250 nan 0.000 0.442 112 V N 1.454 121.356 119.914 -0.020 0.000 2.379 112 V HA -0.178 3.942 4.120 0.000 0.000 0.245 112 V C 1.890 177.953 176.094 -0.051 0.000 1.044 112 V CA 1.364 63.655 62.300 -0.015 0.000 1.036 112 V CB -0.156 31.689 31.823 0.037 0.000 0.664 112 V HN 0.270 nan 8.190 nan 0.000 0.453 113 L N 0.056 121.207 121.223 -0.121 0.000 2.079 113 L HA -0.215 4.125 4.340 0.000 0.000 0.210 113 L C 2.604 179.375 176.870 -0.166 0.000 1.081 113 L CA 2.275 57.003 54.840 -0.187 0.000 0.752 113 L CB -0.544 41.292 42.059 -0.372 0.000 0.896 113 L HN 0.486 nan 8.230 nan 0.000 0.433 114 E N 0.359 120.450 120.200 -0.182 0.000 2.058 114 E HA -0.254 4.096 4.350 0.000 0.000 0.194 114 E C 2.127 178.689 176.600 -0.062 0.000 0.997 114 E CA 1.415 57.742 56.400 -0.122 0.000 0.801 114 E CB 0.147 29.809 29.700 -0.063 0.000 0.746 114 E HN 0.390 nan 8.360 nan 0.000 0.450 115 K N 0.014 120.386 120.400 -0.047 0.000 2.155 115 K HA -0.054 4.266 4.320 0.000 0.000 0.203 115 K C 1.995 178.578 176.600 -0.028 0.000 1.052 115 K CA 0.472 56.742 56.287 -0.028 0.000 0.948 115 K CB 0.094 32.580 32.500 -0.022 0.000 0.728 115 K HN 0.202 nan 8.250 nan 0.000 0.448 116 I N 0.454 121.003 120.570 -0.035 0.000 2.567 116 I HA -0.123 4.047 4.170 0.000 0.000 0.257 116 I C 1.452 177.555 176.117 -0.023 0.000 1.184 116 I CA 1.488 62.773 61.300 -0.026 0.000 1.451 116 I CB -1.103 36.881 38.000 -0.026 0.000 1.089 116 I HN 0.490 nan 8.210 nan 0.000 0.441 117 G N 0.231 109.012 108.800 -0.031 0.000 2.143 117 G HA2 -0.092 3.868 3.960 0.000 0.000 0.175 117 G HA3 -0.092 3.868 3.960 0.000 0.000 0.175 117 G C 0.504 175.391 174.900 -0.021 0.000 1.004 117 G CA -0.030 45.057 45.100 -0.022 0.000 0.671 117 G HN 0.652 nan 8.290 nan 0.000 0.512 118 A N 0.217 123.012 122.820 -0.042 0.000 2.498 118 A HA 0.514 4.834 4.320 0.000 0.000 0.239 118 A C 1.215 178.784 177.584 -0.025 0.000 1.068 118 A CA 0.895 52.913 52.037 -0.033 0.000 0.766 118 A CB 0.312 19.257 19.000 -0.090 0.000 1.003 118 A HN 0.246 nan 8.150 nan 0.000 0.497 119 D N 0.390 120.810 120.400 0.034 0.000 2.249 119 D HA 0.028 4.668 4.640 0.000 0.000 0.205 119 D C 0.691 176.935 176.300 -0.093 0.000 0.962 119 D CA 1.012 55.033 54.000 0.035 0.000 0.860 119 D CB 0.321 41.218 40.800 0.161 0.000 0.955 119 D HN 0.542 nan 8.370 nan 0.000 0.505 120 R N 0.456 120.837 120.500 -0.198 0.000 2.535 120 R HA 0.435 4.775 4.340 0.000 0.000 0.274 120 R C -1.682 174.442 176.300 -0.292 0.000 1.090 120 R CA -0.439 55.393 56.100 -0.446 0.000 0.930 120 R CB 1.583 31.134 30.300 -1.249 0.000 1.223 120 R HN -0.133 nan 8.270 nan 0.000 0.441 121 I N 5.309 125.734 120.570 -0.241 0.000 2.378 121 I HA 0.368 4.538 4.170 0.000 0.000 0.291 121 I C -0.528 175.509 176.117 -0.133 0.000 0.992 121 I CA -1.000 60.164 61.300 -0.227 0.000 1.154 121 I CB 1.811 39.576 38.000 -0.391 0.000 1.315 121 I HN 0.418 nan 8.210 nan 0.000 0.448 122 I N 5.247 125.705 120.570 -0.186 0.000 2.441 122 I HA 0.281 4.451 4.170 0.000 0.000 0.295 122 I C -0.007 175.906 176.117 -0.339 0.000 0.994 122 I CA -0.283 60.924 61.300 -0.155 0.000 1.144 122 I CB 1.019 38.971 38.000 -0.081 0.000 1.314 122 I HN 0.423 nan 8.210 nan 0.000 0.445 123 H N 6.562 125.575 119.070 -0.095 0.000 2.539 123 H HA 0.230 4.786 4.556 0.000 0.000 0.247 123 H C -1.974 173.287 175.328 -0.112 0.000 1.363 123 H CA -1.472 54.524 56.048 -0.088 0.000 1.371 123 H CB 0.911 30.661 29.762 -0.020 0.000 1.438 123 H HN 0.364 nan 8.280 nan 0.000 0.523 124 P HA -0.281 nan 4.420 nan 0.000 0.219 124 P C 1.610 178.904 177.300 -0.011 0.000 1.159 124 P CA 1.565 64.591 63.100 -0.124 0.000 0.944 124 P CB 0.652 32.201 31.700 -0.252 0.000 0.792 125 E N -0.775 119.423 120.200 -0.003 0.000 2.017 125 E HA -0.194 4.156 4.350 0.000 0.000 0.193 125 E C 1.983 178.595 176.600 0.020 0.000 0.997 125 E CA 1.443 57.852 56.400 0.015 0.000 0.804 125 E CB -0.403 29.305 29.700 0.014 0.000 0.757 125 E HN 0.025 nan 8.360 nan 0.000 0.448 126 K N 0.820 121.237 120.400 0.028 0.000 2.009 126 K HA -0.157 4.163 4.320 0.000 0.000 0.210 126 K C 1.794 178.400 176.600 0.010 0.000 1.049 126 K CA 1.526 57.816 56.287 0.004 0.000 0.929 126 K CB -0.659 31.824 32.500 -0.028 0.000 0.714 126 K HN 0.223 nan 8.250 nan 0.000 0.440 127 D N 0.732 121.154 120.400 0.036 0.000 2.104 127 D HA -0.169 4.471 4.640 0.000 0.000 0.194 127 D C 1.874 178.192 176.300 0.030 0.000 0.994 127 D CA 1.086 55.107 54.000 0.035 0.000 0.830 127 D CB -0.197 40.635 40.800 0.054 0.000 0.959 127 D HN 0.051 nan 8.370 nan 0.000 0.452 128 M N 0.980 120.601 119.600 0.035 0.000 2.229 128 M HA 0.030 4.510 4.480 0.000 0.000 0.264 128 M C 1.944 178.256 176.300 0.021 0.000 1.063 128 M CA 1.419 56.740 55.300 0.035 0.000 1.114 128 M CB -0.822 31.803 32.600 0.042 0.000 1.387 128 M HN 0.000 nan 8.290 nan 0.000 0.420 129 G N -0.528 108.280 108.800 0.014 0.000 2.476 129 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 129 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 129 G C 1.463 176.363 174.900 0.000 0.000 1.164 129 G CA 1.598 46.701 45.100 0.004 0.000 0.768 129 G HN 0.565 nan 8.290 nan 0.000 0.560 130 V N -0.496 119.417 119.914 -0.002 0.000 2.667 130 V HA 0.075 4.195 4.120 0.000 0.000 0.252 130 V C 2.389 178.485 176.094 0.002 0.000 1.065 130 V CA 2.357 64.655 62.300 -0.004 0.000 1.083 130 V CB -0.381 31.436 31.823 -0.010 0.000 0.692 130 V HN 0.347 nan 8.190 nan 0.000 0.468 131 K N -0.327 120.079 120.400 0.010 0.000 2.057 131 K HA -0.054 4.266 4.320 0.000 0.000 0.206 131 K C 2.067 178.673 176.600 0.011 0.000 1.050 131 K CA 1.794 58.089 56.287 0.013 0.000 0.935 131 K CB -0.324 32.189 32.500 0.022 0.000 0.715 131 K HN 0.432 nan 8.250 nan 0.000 0.439 132 I N 1.370 121.947 120.570 0.011 0.000 2.179 132 I HA -0.226 3.944 4.170 0.000 0.000 0.242 132 I C 2.264 178.383 176.117 0.005 0.000 1.088 132 I CA 1.155 62.460 61.300 0.009 0.000 1.357 132 I CB -0.679 37.326 38.000 0.009 0.000 1.051 132 I HN 0.105 nan 8.210 nan 0.000 0.409 133 A N -0.908 121.912 122.820 0.001 0.000 1.978 133 A HA -0.280 4.040 4.320 0.000 0.000 0.220 133 A C 2.255 179.839 177.584 -0.001 0.000 1.170 133 A CA 1.804 53.840 52.037 -0.002 0.000 0.636 133 A CB -0.602 18.395 19.000 -0.006 0.000 0.810 133 A HN 0.451 nan 8.150 nan 0.000 0.448 134 Q N -0.201 119.599 119.800 0.001 0.000 2.123 134 Q HA -0.047 4.293 4.340 0.000 0.000 0.199 134 Q C 2.325 178.327 176.000 0.004 0.000 0.966 134 Q CA 1.771 57.575 55.803 0.002 0.000 0.845 134 Q CB -0.279 28.461 28.738 0.004 0.000 0.907 134 Q HN 0.598 nan 8.270 nan 0.000 0.439 135 S N -0.090 115.613 115.700 0.005 0.000 2.356 135 S HA -0.106 4.364 4.470 0.000 0.000 0.223 135 S C 1.761 176.364 174.600 0.004 0.000 1.032 135 S CA 1.062 59.265 58.200 0.006 0.000 1.005 135 S CB -0.304 62.901 63.200 0.008 0.000 0.867 135 S HN 0.335 nan 8.310 nan 0.000 0.449 136 L N 0.817 122.042 121.223 0.003 0.000 1.994 136 L HA -0.123 4.217 4.340 0.000 0.000 0.208 136 L C 2.761 179.631 176.870 0.000 0.000 1.071 136 L CA 1.346 56.187 54.840 0.001 0.000 0.745 136 L CB -0.720 41.339 42.059 -0.000 0.000 0.892 136 L HN 0.324 nan 8.230 nan 0.000 0.431 137 S N -0.114 115.586 115.700 -0.000 0.000 2.365 137 S HA -0.261 4.209 4.470 0.000 0.000 0.225 137 S C 1.628 176.228 174.600 0.000 0.000 1.039 137 S CA 2.009 60.209 58.200 -0.001 0.000 1.033 137 S CB -0.314 62.885 63.200 -0.002 0.000 0.887 137 S HN 0.403 nan 8.310 nan 0.000 0.447 138 D N 0.794 121.195 120.400 0.001 0.000 2.158 138 D HA -0.088 4.552 4.640 0.000 0.000 0.197 138 D C 1.828 178.129 176.300 0.002 0.000 0.995 138 D CA 1.056 55.057 54.000 0.002 0.000 0.846 138 D CB -0.455 40.347 40.800 0.004 0.000 0.941 138 D HN 0.404 nan 8.370 nan 0.000 0.456 139 E N -0.386 119.815 120.200 0.002 0.000 2.510 139 E HA -0.065 4.285 4.350 0.000 0.000 0.202 139 E C 0.956 177.556 176.600 0.001 0.000 1.072 139 E CA 0.564 56.965 56.400 0.002 0.000 0.883 139 E CB 0.063 29.764 29.700 0.002 0.000 0.818 139 E HN 0.205 nan 8.360 nan 0.000 0.548 140 N N -2.471 116.229 118.700 0.000 0.000 2.559 140 N HA 0.041 4.781 4.740 0.000 0.000 0.247 140 N C 1.229 176.738 175.510 -0.000 0.000 1.063 140 N CA 0.440 53.490 53.050 -0.000 0.000 0.876 140 N CB 0.318 38.804 38.487 -0.001 0.000 1.608 140 N HN -0.073 nan 8.380 nan 0.000 0.467 141 V N 1.725 121.639 119.914 -0.000 0.000 2.453 141 V HA 0.057 4.177 4.120 0.000 0.000 0.247 141 V C 1.053 177.147 176.094 0.001 0.000 1.048 141 V CA 0.888 63.188 62.300 -0.000 0.000 1.049 141 V CB -0.298 31.525 31.823 -0.000 0.000 0.672 141 V HN 0.159 nan 8.190 nan 0.000 0.457 142 L N 0.710 121.934 121.223 0.001 0.000 2.466 142 L HA 0.215 4.555 4.340 0.000 0.000 0.257 142 L C 0.464 177.335 176.870 0.002 0.000 1.189 142 L CA -0.101 54.740 54.840 0.002 0.000 0.813 142 L CB 0.052 42.113 42.059 0.003 0.000 1.118 142 L HN 0.268 nan 8.230 nan 0.000 0.471 143 N N 1.639 120.341 118.700 0.002 0.000 2.508 143 N HA 0.284 5.024 4.740 0.000 0.000 0.253 143 N C -0.497 175.014 175.510 0.002 0.000 1.145 143 N CA 0.239 53.290 53.050 0.002 0.000 0.973 143 N CB 0.228 38.716 38.487 0.002 0.000 1.305 143 N HN 0.557 nan 8.380 nan 0.000 0.506 144 Y N 0.000 120.301 120.300 0.002 0.000 2.660 144 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 144 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 144 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 144 Y HN 0.000 nan 8.280 nan 0.000 0.758