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 1iwa_1_N DATA FIRST_RESID 8 DATA SEQUENCE MRITQGTFSF LPDLTDEQIK KQIDYMISKK LAIGIEYTND IHPRXXXXXX DATA SEQUENCE XXXXXXNAYW EIWGLPLFDV TDPAAVLFEI NACRKARSNF YIKVVGFSSG DATA SEQUENCE IESTIISFIV NRPKHEPGFN LMRQEDKSRS IKYTIHSYES YKPEDERY 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.299 176.300 -0.002 0.000 1.140 8 M CA 0.000 55.302 55.300 0.004 0.000 0.988 8 M CB 0.000 32.629 32.600 0.048 0.000 1.302 9 R N 1.881 122.380 120.500 -0.001 0.000 2.409 9 R HA 0.617 4.957 4.340 0.000 0.000 0.313 9 R C -1.174 175.142 176.300 0.026 0.000 0.953 9 R CA -0.735 55.367 56.100 0.004 0.000 0.849 9 R CB 0.993 31.255 30.300 -0.062 0.000 1.171 9 R HN 0.847 nan 8.270 nan 0.000 0.458 10 I N 4.982 125.604 120.570 0.087 0.000 2.664 10 I HA -0.045 4.125 4.170 0.000 0.000 0.284 10 I C 1.210 177.366 176.117 0.065 0.000 1.154 10 I CA 0.788 62.130 61.300 0.068 0.000 1.402 10 I CB 0.774 38.737 38.000 -0.060 0.000 1.395 10 I HN 0.688 nan 8.210 nan 0.000 0.545 11 T N 3.174 117.766 114.554 0.063 0.000 3.287 11 T HA 0.241 4.591 4.350 0.000 0.000 0.253 11 T C 0.556 175.331 174.700 0.125 0.000 0.975 11 T CA -0.535 61.627 62.100 0.104 0.000 0.912 11 T CB -0.184 68.785 68.868 0.169 0.000 1.071 11 T HN 0.529 nan 8.240 nan 0.000 0.578 12 Q N 0.995 120.849 119.800 0.091 0.000 2.312 12 Q HA 0.559 4.899 4.340 0.000 0.000 0.236 12 Q C 0.506 176.550 176.000 0.074 0.000 0.965 12 Q CA -0.095 55.748 55.803 0.065 0.000 0.894 12 Q CB 0.926 29.710 28.738 0.078 0.000 1.225 12 Q HN 0.696 nan 8.270 nan 0.000 0.478 13 G N -0.001 108.810 108.800 0.018 0.000 2.788 13 G HA2 -0.188 3.772 3.960 0.000 0.000 0.686 13 G HA3 -0.188 3.772 3.960 0.000 0.000 0.686 13 G C 0.281 175.156 174.900 -0.041 0.000 1.147 13 G CA -0.360 44.751 45.100 0.020 0.000 0.755 13 G HN 0.539 nan 8.290 nan 0.000 0.634 14 T N 0.860 115.299 114.554 -0.192 0.000 2.849 14 T HA -0.018 4.333 4.350 0.000 0.000 0.270 14 T C 1.254 175.530 174.700 -0.706 0.000 1.066 14 T CA 2.387 64.144 62.100 -0.570 0.000 1.130 14 T CB -0.200 68.074 68.868 -0.991 0.000 0.864 14 T HN 0.526 nan 8.240 nan 0.000 0.481 15 F N -0.084 119.933 119.950 0.111 0.000 2.814 15 F HA 0.436 4.963 4.527 -0.001 0.000 0.326 15 F C 1.581 177.464 175.800 0.138 0.000 1.159 15 F CA -0.823 57.230 58.000 0.088 0.000 1.234 15 F CB -0.162 38.844 39.000 0.009 0.000 1.016 15 F HN -0.122 nan 8.300 nan 0.000 0.510 16 S N -0.243 115.624 115.700 0.278 0.000 2.547 16 S HA -0.062 4.409 4.470 0.000 0.000 0.235 16 S C 1.598 176.307 174.600 0.181 0.000 0.980 16 S CA 0.874 59.208 58.200 0.224 0.000 0.941 16 S CB -0.410 62.896 63.200 0.178 0.000 0.763 16 S HN 0.410 nan 8.310 nan 0.000 0.532 17 F N 0.932 120.941 119.950 0.099 0.000 2.754 17 F HA 0.317 4.846 4.527 0.002 0.000 0.297 17 F C 0.677 176.521 175.800 0.073 0.000 1.122 17 F CA 0.091 58.135 58.000 0.073 0.000 1.400 17 F CB 0.241 39.274 39.000 0.055 0.000 1.117 17 F HN 0.047 nan 8.300 nan 0.000 0.587 18 L N 0.013 121.378 121.223 0.236 0.000 2.387 18 L HA 0.377 4.717 4.340 0.000 0.000 0.266 18 L C -2.014 174.912 176.870 0.094 0.000 1.059 18 L CA -2.253 52.673 54.840 0.144 0.000 0.801 18 L CB 0.305 42.438 42.059 0.123 0.000 1.223 18 L HN -0.272 nan 8.230 nan 0.000 0.456 19 P HA -0.008 nan 4.420 nan 0.000 0.270 19 P C -1.229 176.100 177.300 0.047 0.000 1.227 19 P CA -0.327 62.796 63.100 0.037 0.000 0.788 19 P CB 0.290 32.002 31.700 0.019 0.000 0.926 20 D N 0.639 121.066 120.400 0.045 0.000 2.487 20 D HA 0.012 4.652 4.640 0.000 0.000 0.243 20 D C 0.365 176.690 176.300 0.042 0.000 1.154 20 D CA 0.491 54.526 54.000 0.059 0.000 0.876 20 D CB -0.007 40.819 40.800 0.043 0.000 1.161 20 D HN 0.183 nan 8.370 nan 0.000 0.478 21 L N 1.774 123.031 121.223 0.057 0.000 2.467 21 L HA 0.121 4.461 4.340 0.000 0.000 0.270 21 L C 1.480 178.362 176.870 0.021 0.000 1.205 21 L CA -0.195 54.654 54.840 0.014 0.000 0.828 21 L CB 0.186 42.248 42.059 0.004 0.000 1.101 21 L HN 0.453 nan 8.230 nan 0.000 0.479 22 T N -2.898 111.654 114.554 -0.004 0.000 2.847 22 T HA 0.139 4.489 4.350 0.000 0.000 0.279 22 T C 0.580 175.290 174.700 0.016 0.000 0.984 22 T CA -0.778 61.324 62.100 0.004 0.000 0.988 22 T CB 1.247 70.110 68.868 -0.008 0.000 1.040 22 T HN 0.494 nan 8.240 nan 0.000 0.528 23 D N -0.185 120.229 120.400 0.023 0.000 2.178 23 D HA -0.071 4.569 4.640 0.000 0.000 0.201 23 D C 1.966 178.283 176.300 0.029 0.000 0.980 23 D CA 0.770 54.792 54.000 0.036 0.000 0.842 23 D CB -0.043 40.777 40.800 0.034 0.000 0.948 23 D HN 0.586 nan 8.370 nan 0.000 0.472 24 E N 0.668 120.875 120.200 0.011 0.000 2.017 24 E HA -0.175 4.175 4.350 0.000 0.000 0.193 24 E C 2.011 178.601 176.600 -0.016 0.000 0.997 24 E CA 1.067 57.467 56.400 0.001 0.000 0.804 24 E CB -0.151 29.544 29.700 -0.009 0.000 0.757 24 E HN 0.427 nan 8.360 nan 0.000 0.448 25 Q N -0.076 119.700 119.800 -0.040 0.000 2.135 25 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 25 Q C 2.413 178.356 176.000 -0.094 0.000 0.981 25 Q CA 1.284 57.031 55.803 -0.094 0.000 0.856 25 Q CB -0.144 28.517 28.738 -0.128 0.000 0.902 25 Q HN 0.352 nan 8.270 nan 0.000 0.425 26 I N 0.699 121.259 120.570 -0.016 0.000 2.315 26 I HA -0.241 3.929 4.170 0.000 0.000 0.248 26 I C 2.528 178.695 176.117 0.083 0.000 1.117 26 I CA 0.798 62.139 61.300 0.068 0.000 1.404 26 I CB -0.314 37.783 38.000 0.163 0.000 1.071 26 I HN 0.123 nan 8.210 nan 0.000 0.419 27 K N 1.984 122.417 120.400 0.056 0.000 2.057 27 K HA -0.185 4.135 4.320 0.000 0.000 0.207 27 K C 1.934 178.563 176.600 0.049 0.000 1.049 27 K CA 1.619 57.943 56.287 0.062 0.000 0.931 27 K CB -0.045 32.481 32.500 0.045 0.000 0.714 27 K HN 0.299 nan 8.250 nan 0.000 0.440 28 K N 0.169 120.573 120.400 0.007 0.000 2.057 28 K HA -0.112 4.208 4.320 0.000 0.000 0.206 28 K C 2.198 178.808 176.600 0.016 0.000 1.050 28 K CA 1.107 57.391 56.287 -0.005 0.000 0.935 28 K CB -0.006 32.459 32.500 -0.059 0.000 0.715 28 K HN 0.110 nan 8.250 nan 0.000 0.439 29 Q N 0.634 120.414 119.800 -0.033 0.000 2.170 29 Q HA -0.071 4.269 4.340 0.000 0.000 0.203 29 Q C 2.075 178.190 176.000 0.192 0.000 0.976 29 Q CA 1.204 57.002 55.803 -0.008 0.000 0.858 29 Q CB -0.117 28.442 28.738 -0.297 0.000 0.907 29 Q HN 0.435 nan 8.270 nan 0.000 0.433 30 I N 0.764 121.441 120.570 0.179 0.000 2.353 30 I HA -0.222 3.948 4.170 0.000 0.000 0.248 30 I C 1.596 177.798 176.117 0.141 0.000 1.119 30 I CA 0.812 62.225 61.300 0.188 0.000 1.417 30 I CB -0.260 37.836 38.000 0.160 0.000 1.078 30 I HN 0.062 nan 8.210 nan 0.000 0.421 31 D N 0.567 121.039 120.400 0.119 0.000 2.104 31 D HA -0.249 4.391 4.640 0.000 0.000 0.194 31 D C 1.936 178.300 176.300 0.107 0.000 0.994 31 D CA 1.512 55.569 54.000 0.094 0.000 0.830 31 D CB -0.410 40.438 40.800 0.079 0.000 0.959 31 D HN 0.349 nan 8.370 nan 0.000 0.452 32 Y N 1.291 121.612 120.300 0.034 0.000 2.128 32 Y HA -0.232 4.318 4.550 0.001 0.000 0.284 32 Y C 2.427 178.361 175.900 0.056 0.000 1.154 32 Y CA 1.668 59.790 58.100 0.036 0.000 1.149 32 Y CB -0.398 38.080 38.460 0.029 0.000 0.976 32 Y HN -0.115 nan 8.280 nan 0.000 0.505 33 M N -0.491 119.118 119.600 0.015 0.000 2.159 33 M HA -0.218 4.262 4.480 0.000 0.000 0.263 33 M C 2.189 178.440 176.300 -0.081 0.000 1.063 33 M CA 1.862 57.125 55.300 -0.061 0.000 1.110 33 M CB -0.461 32.219 32.600 0.134 0.000 1.374 33 M HN 0.323 nan 8.290 nan 0.000 0.411 34 I N 0.103 120.664 120.570 -0.015 0.000 2.315 34 I HA -0.258 3.912 4.170 0.000 0.000 0.248 34 I C 2.680 178.772 176.117 -0.041 0.000 1.117 34 I CA 1.528 62.826 61.300 -0.004 0.000 1.404 34 I CB -0.430 37.588 38.000 0.030 0.000 1.071 34 I HN 0.380 nan 8.210 nan 0.000 0.419 35 S N 0.613 116.266 115.700 -0.079 0.000 2.423 35 S HA -0.137 4.333 4.470 0.000 0.000 0.231 35 S C 1.607 176.131 174.600 -0.126 0.000 1.014 35 S CA 0.801 58.950 58.200 -0.085 0.000 0.965 35 S CB -0.290 62.865 63.200 -0.075 0.000 0.785 35 S HN 0.407 nan 8.310 nan 0.000 0.495 36 K N 0.699 120.971 120.400 -0.214 0.000 2.577 36 K HA 0.238 4.558 4.320 0.000 0.000 0.210 36 K C -0.533 176.006 176.600 -0.100 0.000 1.048 36 K CA -0.286 55.886 56.287 -0.192 0.000 1.188 36 K CB 0.157 32.460 32.500 -0.329 0.000 0.910 36 K HN 0.097 nan 8.250 nan 0.000 0.483 37 K N 0.774 121.142 120.400 -0.054 0.000 3.078 37 K HA -0.192 4.128 4.320 0.000 0.000 0.261 37 K C -0.387 176.230 176.600 0.028 0.000 0.947 37 K CA 0.578 56.865 56.287 0.000 0.000 0.702 37 K CB -1.782 30.724 32.500 0.009 0.000 1.318 37 K HN 0.297 nan 8.250 nan 0.000 0.473 38 L N -0.174 121.058 121.223 0.015 0.000 2.399 38 L HA 0.499 4.839 4.340 0.000 0.000 0.266 38 L C 0.817 177.746 176.870 0.098 0.000 1.114 38 L CA -0.771 54.102 54.840 0.055 0.000 0.804 38 L CB 1.098 43.174 42.059 0.028 0.000 1.146 38 L HN 0.251 nan 8.230 nan 0.000 0.451 39 A N 3.543 126.453 122.820 0.150 0.000 2.289 39 A HA 0.639 4.959 4.320 0.000 0.000 0.298 39 A C -0.427 177.145 177.584 -0.021 0.000 1.208 39 A CA -0.411 51.653 52.037 0.046 0.000 0.845 39 A CB 0.075 19.128 19.000 0.089 0.000 1.125 39 A HN 0.599 nan 8.150 nan 0.000 0.517 40 I N 2.565 123.077 120.570 -0.096 0.000 2.336 40 I HA 0.537 4.707 4.170 0.000 0.000 0.292 40 I C 0.803 176.861 176.117 -0.098 0.000 0.991 40 I CA -0.176 61.095 61.300 -0.049 0.000 1.227 40 I CB 1.911 39.916 38.000 0.009 0.000 1.366 40 I HN 0.696 nan 8.210 nan 0.000 0.466 41 G N 6.564 115.326 108.800 -0.063 0.000 2.533 41 G HA2 0.812 4.772 3.960 0.000 0.000 0.304 41 G HA3 0.812 4.772 3.960 0.000 0.000 0.304 41 G C -1.034 173.860 174.900 -0.010 0.000 1.263 41 G CA -0.552 44.518 45.100 -0.050 0.000 0.964 41 G HN 0.463 nan 8.290 nan 0.000 0.479 42 I N 0.558 121.170 120.570 0.070 0.000 2.465 42 I HA 0.465 4.635 4.170 0.000 0.000 0.291 42 I C -0.486 175.749 176.117 0.196 0.000 1.014 42 I CA -0.591 60.774 61.300 0.108 0.000 1.093 42 I CB 2.322 40.425 38.000 0.172 0.000 1.267 42 I HN 0.473 nan 8.210 nan 0.000 0.431 43 E N 5.165 125.477 120.200 0.186 0.000 2.429 43 E HA 0.628 4.978 4.350 0.000 0.000 0.276 43 E C -1.814 175.085 176.600 0.499 0.000 0.953 43 E CA -0.861 55.699 56.400 0.266 0.000 0.787 43 E CB 3.137 32.920 29.700 0.139 0.000 1.307 43 E HN 0.532 nan 8.360 nan 0.000 0.458 44 Y N -2.050 118.521 120.300 0.451 0.000 2.656 44 Y HA 0.779 5.329 4.550 -0.000 0.000 0.334 44 Y C -0.994 175.014 175.900 0.181 0.000 1.179 44 Y CA -0.831 57.491 58.100 0.369 0.000 1.050 44 Y CB 1.615 40.139 38.460 0.107 0.000 1.308 44 Y HN 0.614 nan 8.280 nan 0.000 0.456 45 T N -1.072 113.538 114.554 0.093 0.000 2.775 45 T HA 0.336 4.686 4.350 0.000 0.000 0.320 45 T C -1.389 173.327 174.700 0.026 0.000 1.597 45 T CA -0.791 61.285 62.100 -0.038 0.000 1.022 45 T CB 1.132 69.611 68.868 -0.648 0.000 1.485 45 T HN 1.057 nan 8.240 nan 0.000 0.494 46 N N -0.804 117.879 118.700 -0.028 0.000 2.416 46 N HA 0.342 5.083 4.740 0.000 0.000 0.267 46 N C -1.045 174.465 175.510 0.000 0.000 1.294 46 N CA -0.495 52.505 53.050 -0.084 0.000 0.891 46 N CB 0.679 38.968 38.487 -0.329 0.000 1.238 46 N HN 0.696 nan 8.380 nan 0.000 0.508 47 D N 0.844 121.162 120.400 -0.137 0.000 2.405 47 D HA 0.159 4.799 4.640 0.000 0.000 0.264 47 D C -0.140 176.033 176.300 -0.213 0.000 1.240 47 D CA -0.658 53.253 54.000 -0.147 0.000 0.893 47 D CB 0.357 41.079 40.800 -0.131 0.000 1.198 47 D HN 0.207 nan 8.370 nan 0.000 0.514 48 I N 0.301 120.752 120.570 -0.199 0.000 3.699 48 I HA 0.205 4.376 4.170 0.000 0.000 0.306 48 I C 0.874 177.092 176.117 0.168 0.000 1.320 48 I CA -0.583 60.607 61.300 -0.184 0.000 1.220 48 I CB -1.191 36.533 38.000 -0.460 0.000 1.075 48 I HN 0.307 nan 8.210 nan 0.000 0.437 49 H N 5.043 124.170 119.070 0.094 0.000 3.034 49 H HA 0.065 4.622 4.556 0.001 0.000 0.324 49 H C -1.362 173.988 175.328 0.037 0.000 1.015 49 H CA -1.333 54.797 56.048 0.135 0.000 1.429 49 H CB 1.292 31.045 29.762 -0.016 0.000 1.429 49 H HN 0.122 nan 8.280 nan 0.000 0.585 50 P HA -0.125 nan 4.420 nan 0.000 0.223 50 P C 0.369 177.757 177.300 0.146 0.000 1.144 50 P CA 1.074 64.178 63.100 0.007 0.000 0.783 50 P CB 0.465 32.049 31.700 -0.193 0.000 0.771 65 A N 0.876 123.630 122.820 -0.111 0.000 2.125 65 A HA 0.010 4.330 4.320 0.000 0.000 0.219 65 A C -0.133 177.163 177.584 -0.480 0.000 1.156 65 A CA 1.177 52.990 52.037 -0.373 0.000 0.671 65 A CB -0.365 18.239 19.000 -0.659 0.000 0.794 65 A HN 0.462 nan 8.150 nan 0.000 0.459 66 Y N -1.209 119.188 120.300 0.162 0.000 2.919 66 Y HA 0.379 4.929 4.550 0.000 0.000 0.341 66 Y C -0.423 175.620 175.900 0.238 0.000 1.045 66 Y CA -1.878 56.308 58.100 0.143 0.000 1.218 66 Y CB -0.220 38.280 38.460 0.066 0.000 1.137 66 Y HN 0.278 nan 8.280 nan 0.000 0.577 67 W N 1.476 122.801 121.300 0.042 0.000 2.049 67 W HA 0.235 4.895 4.660 0.000 0.000 0.356 67 W C 0.638 177.086 176.519 -0.118 0.000 1.323 67 W CA -0.740 56.583 57.345 -0.037 0.000 1.336 67 W CB 0.536 29.968 29.460 -0.047 0.000 1.176 67 W HN 0.243 nan 8.180 nan 0.000 0.623 68 E N 1.666 121.793 120.200 -0.121 0.000 2.360 68 E HA 0.139 4.489 4.350 0.000 0.000 0.269 68 E C 0.014 176.418 176.600 -0.326 0.000 1.022 68 E CA -0.311 55.864 56.400 -0.375 0.000 0.887 68 E CB 0.318 29.501 29.700 -0.862 0.000 0.990 68 E HN 0.368 nan 8.360 nan 0.000 0.426 69 I N -0.775 119.747 120.570 -0.080 0.000 2.396 69 I HA 0.284 4.454 4.170 0.000 0.000 0.292 69 I C 0.130 176.397 176.117 0.249 0.000 0.999 69 I CA -0.781 60.562 61.300 0.072 0.000 1.310 69 I CB 1.125 39.152 38.000 0.045 0.000 1.404 69 I HN 0.405 nan 8.210 nan 0.000 0.496 70 W N 8.568 129.952 121.300 0.140 0.000 2.228 70 W HA 0.451 5.112 4.660 0.001 0.000 0.364 70 W C 0.453 177.008 176.519 0.061 0.000 0.917 70 W CA 0.487 57.933 57.345 0.169 0.000 1.513 70 W CB 0.209 29.764 29.460 0.157 0.000 1.494 70 W HN 1.111 nan 8.180 nan 0.000 0.346 71 G N 3.120 111.786 108.800 -0.223 0.000 2.601 71 G HA2 -0.333 3.627 3.960 0.000 0.000 0.252 71 G HA3 -0.333 3.627 3.960 0.000 0.000 0.252 71 G C -1.335 173.508 174.900 -0.095 0.000 1.294 71 G CA -0.325 44.624 45.100 -0.250 0.000 0.912 71 G HN 0.497 nan 8.290 nan 0.000 0.574 72 L N 2.960 124.134 121.223 -0.082 0.000 2.360 72 L HA 0.635 4.975 4.340 0.000 0.000 0.271 72 L C -1.289 175.528 176.870 -0.089 0.000 1.057 72 L CA -1.631 53.183 54.840 -0.044 0.000 0.803 72 L CB 1.020 43.085 42.059 0.011 0.000 1.207 72 L HN 0.598 nan 8.230 nan 0.000 0.445 73 P HA 0.123 nan 4.420 nan 0.000 0.271 73 P C -1.024 175.955 177.300 -0.536 0.000 1.220 73 P CA -0.490 62.390 63.100 -0.367 0.000 0.768 73 P CB 0.543 31.935 31.700 -0.512 0.000 0.848 74 L N 3.899 124.940 121.223 -0.304 0.000 2.433 74 L HA 0.097 4.437 4.340 0.000 0.000 0.275 74 L C 1.441 178.144 176.870 -0.279 0.000 1.128 74 L CA 0.603 55.337 54.840 -0.176 0.000 0.875 74 L CB -0.991 41.049 42.059 -0.031 0.000 1.171 74 L HN 0.311 nan 8.230 nan 0.000 0.463 75 F N 0.568 120.544 119.950 0.043 0.000 2.173 75 F HA 0.036 4.563 4.527 0.001 0.000 0.271 75 F C 1.275 177.101 175.800 0.044 0.000 1.153 75 F CA 0.516 58.542 58.000 0.043 0.000 1.095 75 F CB -0.113 38.906 39.000 0.030 0.000 1.055 75 F HN 0.429 nan 8.300 nan 0.000 0.519 76 D N 1.988 122.546 120.400 0.264 0.000 2.600 76 D HA 0.112 4.752 4.640 0.000 0.000 0.226 76 D C -0.512 175.850 176.300 0.104 0.000 1.119 76 D CA 0.300 54.389 54.000 0.149 0.000 1.051 76 D CB 0.006 40.873 40.800 0.111 0.000 1.106 76 D HN -0.142 nan 8.370 nan 0.000 0.491 77 V N 1.378 121.347 119.914 0.092 0.000 2.555 77 V HA 0.047 4.167 4.120 0.000 0.000 0.286 77 V C 1.432 177.561 176.094 0.060 0.000 1.044 77 V CA 0.277 62.620 62.300 0.072 0.000 1.026 77 V CB 1.543 33.406 31.823 0.066 0.000 0.981 77 V HN 0.357 nan 8.190 nan 0.000 0.480 78 T N 2.097 116.683 114.554 0.053 0.000 2.987 78 T HA 0.092 4.442 4.350 0.000 0.000 0.248 78 T C 0.220 174.945 174.700 0.042 0.000 0.997 78 T CA 0.147 62.272 62.100 0.042 0.000 1.013 78 T CB 0.183 69.073 68.868 0.036 0.000 1.077 78 T HN 0.775 nan 8.240 nan 0.000 0.483 79 D N 2.258 122.685 120.400 0.045 0.000 2.381 79 D HA 0.291 4.931 4.640 0.000 0.000 0.235 79 D C -1.678 174.658 176.300 0.060 0.000 1.068 79 D CA -2.427 51.600 54.000 0.045 0.000 0.832 79 D CB 1.936 42.757 40.800 0.035 0.000 1.101 79 D HN -0.077 nan 8.370 nan 0.000 0.515 80 P HA -0.144 nan 4.420 nan 0.000 0.223 80 P C 1.019 178.374 177.300 0.092 0.000 1.144 80 P CA 0.632 63.781 63.100 0.081 0.000 0.783 80 P CB 0.227 31.974 31.700 0.078 0.000 0.771 81 A N 0.894 123.762 122.820 0.079 0.000 1.933 81 A HA -0.034 4.286 4.320 0.000 0.000 0.218 81 A C 2.501 180.164 177.584 0.132 0.000 1.175 81 A CA 1.873 53.965 52.037 0.091 0.000 0.628 81 A CB -1.406 17.627 19.000 0.056 0.000 0.814 81 A HN 0.245 nan 8.150 nan 0.000 0.444 82 A N -0.621 122.266 122.820 0.111 0.000 1.972 82 A HA 0.018 4.338 4.320 0.000 0.000 0.219 82 A C 2.181 179.886 177.584 0.202 0.000 1.169 82 A CA 1.829 53.953 52.037 0.145 0.000 0.635 82 A CB -0.680 18.378 19.000 0.098 0.000 0.810 82 A HN 0.382 nan 8.150 nan 0.000 0.446 83 V N -0.316 119.690 119.914 0.154 0.000 2.407 83 V HA -0.114 4.006 4.120 0.000 0.000 0.245 83 V C 2.390 178.572 176.094 0.145 0.000 1.041 83 V CA 1.216 63.601 62.300 0.142 0.000 1.040 83 V CB -0.580 31.314 31.823 0.117 0.000 0.671 83 V HN 0.527 nan 8.190 nan 0.000 0.455 84 L N -0.486 120.826 121.223 0.148 0.000 2.131 84 L HA -0.156 4.184 4.340 0.000 0.000 0.210 84 L C 2.291 179.250 176.870 0.149 0.000 1.092 84 L CA 2.143 57.061 54.840 0.129 0.000 0.759 84 L CB -0.974 41.159 42.059 0.122 0.000 0.903 84 L HN 0.420 nan 8.230 nan 0.000 0.435 85 F N 1.153 121.135 119.950 0.054 0.000 2.102 85 F HA -0.197 4.330 4.527 0.001 0.000 0.298 85 F C 2.446 178.294 175.800 0.080 0.000 1.105 85 F CA 1.581 59.616 58.000 0.058 0.000 1.239 85 F CB -0.077 38.961 39.000 0.063 0.000 0.991 85 F HN 0.109 nan 8.300 nan 0.000 0.474 86 E N 0.552 120.763 120.200 0.019 0.000 2.152 86 E HA -0.132 4.218 4.350 0.000 0.000 0.192 86 E C 2.515 179.046 176.600 -0.114 0.000 0.983 86 E CA 1.210 57.624 56.400 0.023 0.000 0.818 86 E CB -0.452 29.412 29.700 0.273 0.000 0.758 86 E HN 0.505 nan 8.360 nan 0.000 0.467 87 I N 1.198 121.716 120.570 -0.086 0.000 2.226 87 I HA -0.300 3.870 4.170 0.000 0.000 0.245 87 I C 1.814 177.787 176.117 -0.239 0.000 1.100 87 I CA 1.208 62.417 61.300 -0.153 0.000 1.374 87 I CB -0.327 37.647 38.000 -0.042 0.000 1.057 87 I HN 0.108 nan 8.210 nan 0.000 0.413 88 N N 0.384 118.966 118.700 -0.197 0.000 2.300 88 N HA -0.034 4.707 4.740 0.000 0.000 0.179 88 N C 1.944 177.270 175.510 -0.307 0.000 1.016 88 N CA 0.814 53.742 53.050 -0.204 0.000 0.876 88 N CB -0.034 38.387 38.487 -0.110 0.000 0.979 88 N HN 0.290 nan 8.380 nan 0.000 0.432 89 A N 0.360 122.937 122.820 -0.403 0.000 1.898 89 A HA -0.163 4.157 4.320 0.000 0.000 0.216 89 A C 2.457 179.712 177.584 -0.548 0.000 1.181 89 A CA 0.954 52.770 52.037 -0.367 0.000 0.620 89 A CB -1.090 17.743 19.000 -0.277 0.000 0.819 89 A HN 0.522 nan 8.150 nan 0.000 0.442 90 C N -0.461 118.233 119.300 -1.009 0.000 2.453 90 C HA -0.052 4.408 4.460 0.000 0.000 0.277 90 C C 2.824 177.278 174.990 -0.893 0.000 1.262 90 C CA 1.262 59.266 59.018 -1.689 0.000 1.718 90 C CB -1.328 25.390 27.740 -1.704 0.000 2.031 90 C HN 0.652 nan 8.230 nan 0.000 0.480 91 R N 0.463 120.629 120.500 -0.558 0.000 2.096 91 R HA -0.156 4.184 4.340 0.000 0.000 0.240 91 R C 2.538 178.663 176.300 -0.291 0.000 1.139 91 R CA 1.716 57.610 56.100 -0.344 0.000 0.952 91 R CB -0.386 29.779 30.300 -0.226 0.000 0.854 91 R HN 0.455 nan 8.270 nan 0.000 0.436 92 K N 0.458 120.692 120.400 -0.276 0.000 2.057 92 K HA -0.103 4.217 4.320 0.000 0.000 0.207 92 K C 1.846 178.329 176.600 -0.195 0.000 1.049 92 K CA 1.740 57.914 56.287 -0.188 0.000 0.931 92 K CB -0.106 32.304 32.500 -0.151 0.000 0.714 92 K HN 0.207 nan 8.250 nan 0.000 0.440 93 A N 0.831 123.476 122.820 -0.293 0.000 1.935 93 A HA -0.007 4.313 4.320 0.000 0.000 0.214 93 A C 1.144 178.517 177.584 -0.352 0.000 1.178 93 A CA 0.710 52.590 52.037 -0.262 0.000 0.640 93 A CB 0.113 18.984 19.000 -0.215 0.000 0.825 93 A HN 0.138 nan 8.150 nan 0.000 0.447 94 R N 0.274 120.470 120.500 -0.507 0.000 2.903 94 R HA 0.180 4.520 4.340 0.000 0.000 0.363 94 R C 1.053 177.255 176.300 -0.165 0.000 1.161 94 R CA 0.664 56.429 56.100 -0.558 0.000 1.109 94 R CB -0.544 29.038 30.300 -1.197 0.000 1.399 94 R HN 0.590 nan 8.270 nan 0.000 0.587 95 S N 1.272 116.915 115.700 -0.096 0.000 2.380 95 S HA -0.223 4.247 4.470 0.000 0.000 0.229 95 S C 1.184 175.781 174.600 -0.005 0.000 1.043 95 S CA 1.609 59.775 58.200 -0.057 0.000 1.038 95 S CB -0.360 62.812 63.200 -0.048 0.000 0.872 95 S HN 0.504 nan 8.310 nan 0.000 0.456 96 N N 0.937 119.699 118.700 0.104 0.000 2.920 96 N HA 0.339 5.079 4.740 0.000 0.000 0.310 96 N C -1.183 174.248 175.510 -0.132 0.000 1.384 96 N CA -0.446 52.590 53.050 -0.023 0.000 1.083 96 N CB -0.587 37.893 38.487 -0.012 0.000 1.389 96 N HN 0.347 nan 8.380 nan 0.000 0.521 97 F N -0.238 119.553 119.950 -0.265 0.000 2.613 97 F HA 0.404 4.932 4.527 0.002 0.000 0.314 97 F C -0.261 175.368 175.800 -0.284 0.000 1.075 97 F CA -1.225 56.639 58.000 -0.226 0.000 0.945 97 F CB 1.043 40.009 39.000 -0.057 0.000 1.310 97 F HN -0.123 nan 8.300 nan 0.000 0.467 98 Y N 2.727 122.985 120.300 -0.070 0.000 2.359 98 Y HA 0.499 5.049 4.550 -0.001 0.000 0.330 98 Y C 0.166 176.174 175.900 0.180 0.000 1.143 98 Y CA 0.140 58.217 58.100 -0.038 0.000 1.318 98 Y CB 0.564 38.923 38.460 -0.169 0.000 1.234 98 Y HN 0.201 nan 8.280 nan 0.000 0.522 99 I N 4.792 125.571 120.570 0.349 0.000 2.545 99 I HA 0.411 4.581 4.170 0.000 0.000 0.292 99 I C -0.849 175.438 176.117 0.283 0.000 1.040 99 I CA -1.051 60.448 61.300 0.332 0.000 1.068 99 I CB 2.123 40.175 38.000 0.086 0.000 1.251 99 I HN 0.550 nan 8.210 nan 0.000 0.424 100 K N 4.742 125.271 120.400 0.215 0.000 2.443 100 K HA 0.831 5.151 4.320 0.000 0.000 0.251 100 K C -1.799 174.666 176.600 -0.224 0.000 0.972 100 K CA -0.801 55.440 56.287 -0.077 0.000 0.833 100 K CB 2.679 35.029 32.500 -0.250 0.000 1.317 100 K HN 0.290 nan 8.250 nan 0.000 0.441 101 V N 1.618 121.228 119.914 -0.507 0.000 2.555 101 V HA 0.433 4.553 4.120 0.000 0.000 0.302 101 V C -0.800 175.043 176.094 -0.417 0.000 1.038 101 V CA -0.804 61.202 62.300 -0.489 0.000 0.887 101 V CB 1.768 33.157 31.823 -0.723 0.000 0.991 101 V HN 0.608 nan 8.190 nan 0.000 0.434 102 V N 2.683 122.481 119.914 -0.194 0.000 2.680 102 V HA 0.799 4.919 4.120 0.000 0.000 0.309 102 V C 0.442 176.546 176.094 0.015 0.000 1.052 102 V CA -0.438 61.807 62.300 -0.091 0.000 0.908 102 V CB 2.156 33.927 31.823 -0.087 0.000 1.001 102 V HN 0.973 nan 8.190 nan 0.000 0.431 103 G N 2.542 111.388 108.800 0.077 0.000 2.437 103 G HA2 0.604 4.564 3.960 0.000 0.000 0.315 103 G HA3 0.604 4.564 3.960 0.000 0.000 0.315 103 G C -1.407 173.571 174.900 0.131 0.000 1.210 103 G CA -0.307 44.861 45.100 0.113 0.000 0.943 103 G HN 0.461 nan 8.290 nan 0.000 0.471 104 F N 3.004 122.954 119.950 0.001 0.000 2.436 104 F HA 0.677 5.203 4.527 -0.000 0.000 0.340 104 F C 0.317 176.134 175.800 0.029 0.000 1.113 104 F CA -0.728 57.279 58.000 0.013 0.000 1.022 104 F CB 2.277 41.286 39.000 0.015 0.000 1.128 104 F HN 0.403 nan 8.300 nan 0.000 0.466 105 S N 3.408 118.708 115.700 -0.665 0.000 2.454 105 S HA 0.531 5.002 4.470 0.000 0.000 0.306 105 S C -0.858 173.405 174.600 -0.561 0.000 1.100 105 S CA -0.572 57.383 58.200 -0.408 0.000 1.087 105 S CB 0.900 63.931 63.200 -0.283 0.000 1.019 105 S HN 0.605 nan 8.310 nan 0.000 0.480 106 S N 4.062 119.690 115.700 -0.121 0.000 2.512 106 S HA 0.349 4.820 4.470 0.000 0.000 0.291 106 S C 1.565 176.162 174.600 -0.005 0.000 1.151 106 S CA -0.286 57.934 58.200 0.033 0.000 1.120 106 S CB 0.487 63.817 63.200 0.217 0.000 1.029 106 S HN 1.091 nan 8.310 nan 0.000 0.485 107 G N 2.795 111.583 108.800 -0.019 0.000 5.037 107 G HA2 -0.346 3.614 3.960 0.000 0.000 0.229 107 G HA3 -0.346 3.614 3.960 0.000 0.000 0.229 107 G C 0.841 175.719 174.900 -0.036 0.000 1.020 107 G CA 1.862 46.949 45.100 -0.022 0.000 0.588 107 G HN 0.601 nan 8.290 nan 0.000 0.876 108 I N -0.964 119.569 120.570 -0.061 0.000 3.700 108 I HA 0.214 4.384 4.170 0.000 0.000 0.232 108 I C 1.370 177.409 176.117 -0.129 0.000 1.033 108 I CA 0.587 61.826 61.300 -0.102 0.000 1.525 108 I CB -0.640 37.275 38.000 -0.142 0.000 1.411 108 I HN 0.259 nan 8.210 nan 0.000 0.458 109 E N 0.792 120.867 120.200 -0.209 0.000 2.252 109 E HA -0.181 4.169 4.350 0.000 0.000 0.218 109 E C -0.242 176.199 176.600 -0.265 0.000 1.253 109 E CA 0.505 56.787 56.400 -0.196 0.000 0.705 109 E CB -1.206 28.524 29.700 0.049 0.000 1.172 109 E HN 0.357 nan 8.360 nan 0.000 0.369 110 S N -1.395 113.887 115.700 -0.695 0.000 2.636 110 S HA 0.372 4.842 4.470 0.000 0.000 0.268 110 S C -0.466 173.880 174.600 -0.422 0.000 1.159 110 S CA -0.397 57.606 58.200 -0.327 0.000 0.815 110 S CB 1.897 65.046 63.200 -0.084 0.000 1.130 110 S HN 0.087 nan 8.310 nan 0.000 0.471 111 T N 2.339 116.876 114.554 -0.029 0.000 2.940 111 T HA 0.321 4.672 4.350 0.000 0.000 0.309 111 T C 1.042 175.706 174.700 -0.060 0.000 1.056 111 T CA 0.575 62.681 62.100 0.010 0.000 1.137 111 T CB -0.099 68.796 68.868 0.044 0.000 0.976 111 T HN 0.661 nan 8.240 nan 0.000 0.547 112 I N 0.823 121.372 120.570 -0.034 0.000 4.225 112 I HA 0.631 4.801 4.170 0.000 0.000 0.327 112 I C -0.125 176.021 176.117 0.049 0.000 1.422 112 I CA -0.263 61.029 61.300 -0.013 0.000 1.150 112 I CB 0.489 38.474 38.000 -0.025 0.000 1.192 112 I HN 0.480 nan 8.210 nan 0.000 0.440 113 I N 0.445 121.052 120.570 0.062 0.000 2.718 113 I HA 0.395 4.565 4.170 0.000 0.000 0.287 113 I C -1.907 174.269 176.117 0.097 0.000 1.645 113 I CA -0.136 61.229 61.300 0.108 0.000 1.030 113 I CB 2.038 40.191 38.000 0.255 0.000 1.470 113 I HN 0.046 nan 8.210 nan 0.000 0.455 114 S N 7.320 123.061 115.700 0.068 0.000 2.706 114 S HA 0.737 5.207 4.470 0.000 0.000 0.270 114 S C -1.391 173.232 174.600 0.039 0.000 1.163 114 S CA -0.482 57.697 58.200 -0.035 0.000 1.042 114 S CB 0.676 63.792 63.200 -0.140 0.000 1.079 114 S HN 0.552 nan 8.310 nan 0.000 0.474 115 F N 3.298 123.231 119.950 -0.029 0.000 2.588 115 F HA 0.740 5.267 4.527 -0.001 0.000 0.314 115 F C -0.720 175.133 175.800 0.089 0.000 1.069 115 F CA -1.510 56.512 58.000 0.038 0.000 0.931 115 F CB 0.630 39.744 39.000 0.190 0.000 1.260 115 F HN 0.216 nan 8.300 nan 0.000 0.465 116 I N 3.344 124.074 120.570 0.267 0.000 2.556 116 I HA 0.138 4.308 4.170 0.000 0.000 0.284 116 I C 0.930 177.203 176.117 0.260 0.000 1.114 116 I CA -0.281 61.158 61.300 0.232 0.000 1.418 116 I CB 1.236 39.403 38.000 0.279 0.000 1.394 116 I HN 0.827 nan 8.210 nan 0.000 0.552 117 V N 2.148 122.155 119.914 0.155 0.000 3.330 117 V HA 0.449 4.569 4.120 0.000 0.000 0.309 117 V C 0.271 176.408 176.094 0.072 0.000 1.481 117 V CA -0.282 62.100 62.300 0.136 0.000 1.068 117 V CB 0.008 31.878 31.823 0.078 0.000 0.935 117 V HN 0.876 nan 8.190 nan 0.000 0.453 118 N N 1.185 119.930 118.700 0.076 0.000 2.635 118 N HA 0.381 5.121 4.740 0.000 0.000 0.260 118 N C -1.643 173.831 175.510 -0.061 0.000 1.078 118 N CA -0.353 52.695 53.050 -0.004 0.000 1.012 118 N CB 2.581 41.042 38.487 -0.043 0.000 1.677 118 N HN 0.360 nan 8.380 nan 0.000 0.514 119 R N 2.168 122.557 120.500 -0.185 0.000 2.750 119 R HA 0.572 4.912 4.340 0.000 0.000 0.281 119 R C -2.161 173.819 176.300 -0.534 0.000 0.972 119 R CA -1.431 54.380 56.100 -0.482 0.000 0.912 119 R CB 2.222 32.370 30.300 -0.254 0.000 1.187 119 R HN 0.409 nan 8.270 nan 0.000 0.464 120 P HA 0.043 nan 4.420 nan 0.000 0.275 120 P C -0.342 176.788 177.300 -0.282 0.000 1.270 120 P CA -0.225 62.541 63.100 -0.557 0.000 0.791 120 P CB 0.851 32.004 31.700 -0.913 0.000 1.089 121 K N -1.303 119.031 120.400 -0.110 0.000 2.057 121 K HA -0.081 4.239 4.320 0.000 0.000 0.206 121 K C 1.268 177.912 176.600 0.073 0.000 1.050 121 K CA 1.202 57.480 56.287 -0.015 0.000 0.935 121 K CB -0.147 32.364 32.500 0.019 0.000 0.715 121 K HN 0.568 nan 8.250 nan 0.000 0.439 122 H N 0.305 119.383 119.070 0.014 0.000 2.771 122 H HA 0.224 4.780 4.556 -0.001 0.000 0.361 122 H C -1.690 173.723 175.328 0.143 0.000 1.108 122 H CA -0.526 55.553 56.048 0.051 0.000 1.201 122 H CB 2.198 31.982 29.762 0.037 0.000 1.681 122 H HN -0.129 nan 8.280 nan 0.000 0.534 123 E N 5.805 125.732 120.200 -0.456 0.000 2.141 123 E HA 0.327 4.677 4.350 0.000 0.000 0.259 123 E C -2.145 174.217 176.600 -0.397 0.000 0.883 123 E CA -2.463 53.819 56.400 -0.196 0.000 0.744 123 E CB 1.738 31.448 29.700 0.017 0.000 1.150 123 E HN 0.435 nan 8.360 nan 0.000 0.420 124 P HA 0.062 nan 4.420 nan 0.000 0.218 124 P C 0.144 177.460 177.300 0.027 0.000 1.149 124 P CA 1.344 64.400 63.100 -0.073 0.000 0.817 124 P CB 0.167 31.882 31.700 0.025 0.000 0.785 125 G N -2.056 106.702 108.800 -0.070 0.000 2.472 125 G HA2 -0.091 3.869 3.960 0.000 0.000 0.205 125 G HA3 -0.091 3.869 3.960 0.000 0.000 0.205 125 G C -1.026 173.711 174.900 -0.271 0.000 1.270 125 G CA -0.875 44.180 45.100 -0.075 0.000 0.974 125 G HN 0.069 nan 8.290 nan 0.000 0.542 126 F N 0.455 120.413 119.950 0.012 0.000 2.579 126 F HA 0.699 5.226 4.527 -0.001 0.000 0.324 126 F C 0.359 175.973 175.800 -0.311 0.000 1.058 126 F CA -0.735 57.142 58.000 -0.205 0.000 0.944 126 F CB 2.207 41.098 39.000 -0.182 0.000 1.245 126 F HN 0.676 nan 8.300 nan 0.000 0.477 127 N N 1.096 119.589 118.700 -0.344 0.000 2.405 127 N HA 0.543 5.283 4.740 0.000 0.000 0.299 127 N C -1.925 173.613 175.510 0.046 0.000 1.075 127 N CA -0.451 52.460 53.050 -0.231 0.000 0.884 127 N CB 1.415 39.684 38.487 -0.364 0.000 1.194 127 N HN 0.578 nan 8.380 nan 0.000 0.491 128 L N 3.595 124.886 121.223 0.112 0.000 2.319 128 L HA 0.553 4.893 4.340 0.000 0.000 0.281 128 L C -1.237 175.722 176.870 0.150 0.000 1.005 128 L CA -0.430 54.490 54.840 0.134 0.000 0.828 128 L CB 0.995 43.135 42.059 0.134 0.000 1.227 128 L HN 0.543 nan 8.230 nan 0.000 0.415 129 M N 5.124 124.813 119.600 0.148 0.000 2.188 129 M HA 0.423 4.903 4.480 0.000 0.000 0.357 129 M C -0.279 176.054 176.300 0.054 0.000 1.204 129 M CA 0.023 55.383 55.300 0.099 0.000 1.095 129 M CB 1.019 33.671 32.600 0.086 0.000 1.604 129 M HN 0.468 nan 8.290 nan 0.000 0.464 130 R N 2.044 122.536 120.500 -0.013 0.000 2.335 130 R HA 0.256 4.596 4.340 0.000 0.000 0.302 130 R C -0.236 175.974 176.300 -0.150 0.000 1.147 130 R CA -0.401 55.603 56.100 -0.160 0.000 1.111 130 R CB 1.321 31.562 30.300 -0.098 0.000 1.122 130 R HN 0.582 nan 8.270 nan 0.000 0.557 131 Q N 3.019 122.715 119.800 -0.173 0.000 2.294 131 Q HA 0.080 4.420 4.340 0.000 0.000 0.257 131 Q C -0.789 175.131 176.000 -0.134 0.000 0.955 131 Q CA -0.063 55.673 55.803 -0.113 0.000 0.936 131 Q CB 0.995 29.688 28.738 -0.076 0.000 1.188 131 Q HN 0.491 nan 8.270 nan 0.000 0.420 132 E N 3.774 123.919 120.200 -0.092 0.000 2.129 132 E HA 0.031 4.381 4.350 0.000 0.000 0.283 132 E C -0.791 175.774 176.600 -0.058 0.000 1.080 132 E CA -0.084 56.268 56.400 -0.080 0.000 0.867 132 E CB 0.899 30.566 29.700 -0.054 0.000 1.056 132 E HN 0.551 nan 8.360 nan 0.000 0.404 133 D N 2.333 122.697 120.400 -0.059 0.000 2.390 133 D HA 0.124 4.764 4.640 0.000 0.000 0.279 133 D C -0.371 175.913 176.300 -0.026 0.000 1.193 133 D CA -0.389 53.587 54.000 -0.038 0.000 1.112 133 D CB 0.678 41.456 40.800 -0.037 0.000 1.182 133 D HN 0.094 nan 8.370 nan 0.000 0.569 134 K N 0.201 120.591 120.400 -0.017 0.000 2.382 134 K HA 0.222 4.542 4.320 0.000 0.000 0.275 134 K C 0.742 177.336 176.600 -0.010 0.000 1.009 134 K CA 0.001 56.282 56.287 -0.011 0.000 0.970 134 K CB 0.735 33.232 32.500 -0.005 0.000 0.934 134 K HN 0.361 nan 8.250 nan 0.000 0.479 135 S N 1.287 116.983 115.700 -0.007 0.000 4.137 135 S HA -0.255 4.215 4.470 0.000 0.000 0.541 135 S C 1.073 175.669 174.600 -0.007 0.000 1.855 135 S CA 1.551 59.749 58.200 -0.004 0.000 4.197 135 S CB -0.571 62.629 63.200 -0.000 0.000 0.627 135 S HN 0.715 nan 8.310 nan 0.000 0.490 136 R N 1.710 122.208 120.500 -0.002 0.000 2.334 136 R HA 0.430 4.771 4.340 0.000 0.000 0.216 136 R C 0.460 176.756 176.300 -0.006 0.000 0.905 136 R CA 0.079 56.178 56.100 -0.002 0.000 1.064 136 R CB -0.572 29.733 30.300 0.008 0.000 1.046 136 R HN 0.399 nan 8.270 nan 0.000 0.508 137 S N 0.957 116.652 115.700 -0.008 0.000 2.563 137 S HA 0.216 4.686 4.470 0.000 0.000 0.284 137 S C 0.477 175.040 174.600 -0.063 0.000 1.331 137 S CA 0.227 58.419 58.200 -0.013 0.000 1.047 137 S CB 0.615 63.812 63.200 -0.006 0.000 0.859 137 S HN 0.092 nan 8.310 nan 0.000 0.514 138 I N 2.636 123.142 120.570 -0.106 0.000 2.582 138 I HA 0.339 4.509 4.170 0.000 0.000 0.292 138 I C -0.446 175.470 176.117 -0.335 0.000 1.066 138 I CA -0.847 60.270 61.300 -0.304 0.000 1.053 138 I CB 1.792 39.447 38.000 -0.576 0.000 1.241 138 I HN 0.261 nan 8.210 nan 0.000 0.421 139 K N 6.191 126.418 120.400 -0.289 0.000 2.292 139 K HA 0.401 4.721 4.320 0.000 0.000 0.270 139 K C -1.135 175.357 176.600 -0.180 0.000 1.062 139 K CA -0.470 55.736 56.287 -0.136 0.000 0.916 139 K CB 1.010 33.478 32.500 -0.054 0.000 1.166 139 K HN 0.329 nan 8.250 nan 0.000 0.458 140 Y N 0.341 120.652 120.300 0.019 0.000 2.307 140 Y HA 0.261 4.810 4.550 -0.001 0.000 0.324 140 Y C 0.896 176.818 175.900 0.037 0.000 1.238 140 Y CA -0.124 57.990 58.100 0.023 0.000 1.280 140 Y CB 1.334 39.800 38.460 0.010 0.000 1.248 140 Y HN 0.286 nan 8.280 nan 0.000 0.508 141 T N 3.708 118.392 114.554 0.216 0.000 3.011 141 T HA 0.482 4.832 4.350 0.000 0.000 0.303 141 T C -0.740 174.068 174.700 0.180 0.000 0.997 141 T CA -0.565 61.643 62.100 0.180 0.000 1.007 141 T CB 0.560 69.513 68.868 0.141 0.000 1.017 141 T HN 0.371 nan 8.240 nan 0.000 0.443 142 I N 3.417 124.089 120.570 0.170 0.000 2.359 142 I HA 0.444 4.614 4.170 0.000 0.000 0.294 142 I C -0.116 176.120 176.117 0.199 0.000 0.987 142 I CA -0.656 60.679 61.300 0.057 0.000 1.225 142 I CB 1.048 38.892 38.000 -0.260 0.000 1.366 142 I HN 0.532 nan 8.210 nan 0.000 0.466 143 H N 4.326 123.436 119.070 0.067 0.000 2.947 143 H HA 0.259 4.815 4.556 -0.001 0.000 0.354 143 H C -0.867 174.389 175.328 -0.120 0.000 1.085 143 H CA -0.571 55.478 56.048 0.001 0.000 1.253 143 H CB 2.288 31.922 29.762 -0.212 0.000 1.757 143 H HN 0.626 nan 8.280 nan 0.000 0.523 144 S N 3.534 119.059 115.700 -0.292 0.000 2.549 144 S HA 0.039 4.509 4.470 0.000 0.000 0.279 144 S C 1.027 175.407 174.600 -0.368 0.000 1.321 144 S CA -0.409 57.486 58.200 -0.507 0.000 1.054 144 S CB 0.393 63.241 63.200 -0.588 0.000 0.899 144 S HN 0.600 nan 8.310 nan 0.000 0.497 145 Y N 1.263 121.503 120.300 -0.101 0.000 2.256 145 Y HA -0.116 4.436 4.550 0.003 0.000 0.288 145 Y C 2.574 178.485 175.900 0.018 0.000 1.155 145 Y CA 1.468 59.641 58.100 0.122 0.000 1.203 145 Y CB -0.080 38.427 38.460 0.079 0.000 0.980 145 Y HN 0.650 nan 8.280 nan 0.000 0.530 146 E N -0.485 119.672 120.200 -0.071 0.000 2.150 146 E HA -0.118 4.232 4.350 0.000 0.000 0.193 146 E C 2.116 178.634 176.600 -0.137 0.000 0.985 146 E CA 0.878 57.147 56.400 -0.219 0.000 0.814 146 E CB -0.275 29.056 29.700 -0.615 0.000 0.752 146 E HN 0.280 nan 8.360 nan 0.000 0.466 147 S N 0.217 115.815 115.700 -0.171 0.000 2.547 147 S HA -0.054 4.416 4.470 0.000 0.000 0.235 147 S C 1.231 175.847 174.600 0.026 0.000 0.980 147 S CA 0.213 58.334 58.200 -0.132 0.000 0.941 147 S CB -0.258 62.721 63.200 -0.369 0.000 0.763 147 S HN 0.358 nan 8.310 nan 0.000 0.532 148 Y N 1.313 121.699 120.300 0.144 0.000 2.529 148 Y HA 0.160 4.709 4.550 -0.001 0.000 0.290 148 Y C 0.820 176.749 175.900 0.048 0.000 1.177 148 Y CA 0.058 58.222 58.100 0.106 0.000 1.305 148 Y CB 0.194 38.715 38.460 0.102 0.000 1.047 148 Y HN 0.084 nan 8.280 nan 0.000 0.522 149 K N 0.660 121.141 120.400 0.135 0.000 2.281 149 K HA 0.337 4.657 4.320 0.000 0.000 0.242 149 K C -2.733 173.890 176.600 0.038 0.000 0.971 149 K CA -2.239 54.087 56.287 0.065 0.000 0.834 149 K CB 1.121 33.627 32.500 0.010 0.000 1.181 149 K HN -0.249 nan 8.250 nan 0.000 0.435 150 P HA 0.023 nan 4.420 nan 0.000 0.274 150 P C -0.210 177.101 177.300 0.018 0.000 1.231 150 P CA 0.043 63.163 63.100 0.033 0.000 0.790 150 P CB 0.766 32.487 31.700 0.036 0.000 0.951 151 E N 1.276 121.496 120.200 0.033 0.000 2.065 151 E HA -0.248 4.102 4.350 0.000 0.000 0.201 151 E C 1.380 177.999 176.600 0.033 0.000 1.016 151 E CA 1.855 58.276 56.400 0.034 0.000 0.818 151 E CB -0.412 29.349 29.700 0.102 0.000 0.749 151 E HN 0.635 nan 8.360 nan 0.000 0.453 152 D N 0.653 121.093 120.400 0.067 0.000 2.389 152 D HA -0.199 4.442 4.640 0.000 0.000 0.221 152 D C 0.726 177.046 176.300 0.033 0.000 0.974 152 D CA 0.948 54.991 54.000 0.072 0.000 0.923 152 D CB -0.179 40.664 40.800 0.072 0.000 0.892 152 D HN 0.343 nan 8.370 nan 0.000 0.518 153 E N -0.482 119.721 120.200 0.004 0.000 2.603 153 E HA 0.190 4.540 4.350 0.000 0.000 0.211 153 E C -0.035 176.529 176.600 -0.059 0.000 0.995 153 E CA -0.415 55.976 56.400 -0.015 0.000 0.990 153 E CB 0.791 30.487 29.700 -0.007 0.000 1.036 153 E HN 0.139 nan 8.360 nan 0.000 0.475 154 R N 0.588 121.034 120.500 -0.091 0.000 2.404 154 R HA 0.367 4.708 4.340 0.000 0.000 0.291 154 R C -0.636 175.596 176.300 -0.114 0.000 1.025 154 R CA -0.483 55.502 56.100 -0.192 0.000 0.991 154 R CB 0.512 30.694 30.300 -0.197 0.000 1.053 154 R HN -0.010 nan 8.270 nan 0.000 0.479 155 Y N 0.000 120.233 120.300 -0.112 0.000 2.660 155 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 155 Y CA 0.000 58.038 58.100 -0.103 0.000 1.940 155 Y CB 0.000 38.353 38.460 -0.178 0.000 1.050 155 Y HN 0.000 nan 8.280 nan 0.000 0.758