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 2x1u_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSGSPDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LAGXXXLKPE FVDIIKATQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.019 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.215 63.200 0.025 0.000 0.593 3 K N 2.117 122.533 120.400 0.026 0.000 2.218 3 K HA 0.432 4.753 4.320 0.002 0.000 0.276 3 K C -2.159 174.477 176.600 0.059 0.000 1.022 3 K CA -1.354 54.951 56.287 0.031 0.000 0.946 3 K CB 0.132 32.647 32.500 0.025 0.000 1.000 3 K HN 0.329 nan 8.250 nan 0.000 0.468 4 P HA -0.062 nan 4.420 nan 0.000 0.274 4 P C -0.840 176.521 177.300 0.102 0.000 1.260 4 P CA -0.452 62.694 63.100 0.077 0.000 0.793 4 P CB 0.429 32.176 31.700 0.078 0.000 1.048 5 Q N 1.191 121.051 119.800 0.100 0.000 2.269 5 Q HA 0.043 4.384 4.340 0.002 0.000 0.300 5 Q C -1.893 174.181 176.000 0.124 0.000 1.070 5 Q CA -1.062 54.805 55.803 0.106 0.000 0.957 5 Q CB 0.040 28.834 28.738 0.093 0.000 1.131 5 Q HN 0.252 nan 8.270 nan 0.000 0.377 6 P HA 0.239 nan 4.420 nan 0.000 0.276 6 P C -0.745 176.595 177.300 0.067 0.000 1.252 6 P CA -0.044 63.145 63.100 0.149 0.000 0.802 6 P CB 0.940 32.745 31.700 0.174 0.000 1.035 7 I N 0.334 120.945 120.570 0.068 0.000 2.545 7 I HA 0.536 4.707 4.170 0.002 0.000 0.292 7 I C -0.332 175.801 176.117 0.026 0.000 1.040 7 I CA -0.998 60.310 61.300 0.014 0.000 1.068 7 I CB 2.210 40.254 38.000 0.072 0.000 1.251 7 I HN 0.304 nan 8.210 nan 0.000 0.424 8 A N 4.894 127.695 122.820 -0.031 0.000 2.311 8 A HA 0.897 5.218 4.320 0.002 0.000 0.306 8 A C -0.717 176.999 177.584 0.219 0.000 1.189 8 A CA -0.465 51.622 52.037 0.083 0.000 0.791 8 A CB 1.143 20.043 19.000 -0.166 0.000 1.172 8 A HN 0.767 nan 8.150 nan 0.000 0.481 9 A N 1.821 124.822 122.820 0.301 0.000 2.343 9 A HA 0.840 5.161 4.320 0.002 0.000 0.316 9 A C -0.055 177.490 177.584 -0.065 0.000 1.104 9 A CA 0.026 52.125 52.037 0.104 0.000 0.768 9 A CB 1.229 20.256 19.000 0.045 0.000 1.213 9 A HN 2.125 nan 8.150 nan 0.000 0.456 10 A N 2.343 124.880 122.820 -0.472 0.000 2.303 10 A HA 0.656 4.978 4.320 0.002 0.000 0.320 10 A C -0.418 177.024 177.584 -0.237 0.000 1.192 10 A CA -0.612 51.040 52.037 -0.642 0.000 0.821 10 A CB 0.396 18.639 19.000 -1.261 0.000 1.188 10 A HN 0.782 nan 8.150 nan 0.000 0.492 11 N N 2.238 120.848 118.700 -0.151 0.000 2.437 11 N HA 0.196 4.937 4.740 0.002 0.000 0.259 11 N C -0.545 174.948 175.510 -0.029 0.000 0.983 11 N CA -0.371 52.620 53.050 -0.097 0.000 0.937 11 N CB 0.590 38.950 38.487 -0.213 0.000 1.122 11 N HN 0.762 nan 8.380 nan 0.000 0.499 12 W N 5.639 126.870 121.300 -0.115 0.000 2.216 12 W HA 0.201 4.862 4.660 0.001 0.000 0.326 12 W C -0.316 176.162 176.519 -0.070 0.000 1.319 12 W CA -0.168 57.133 57.345 -0.074 0.000 1.213 12 W CB 0.594 30.033 29.460 -0.035 0.000 1.171 12 W HN 0.535 nan 8.180 nan 0.000 0.557 16 G N 1.473 110.212 108.800 -0.102 0.000 2.176 16 G HA2 -0.242 3.719 3.960 0.002 0.000 0.253 16 G HA3 -0.242 3.719 3.960 0.002 0.000 0.253 16 G C 0.377 175.200 174.900 -0.129 0.000 0.979 16 G CA 0.747 45.799 45.100 -0.080 0.000 0.641 16 G HN 1.749 nan 8.290 nan 0.000 0.530 17 S N 0.729 116.270 115.700 -0.265 0.000 2.558 17 S HA 0.360 4.831 4.470 0.002 0.000 0.291 17 S C 0.015 174.566 174.600 -0.082 0.000 1.306 17 S CA 0.321 58.358 58.200 -0.272 0.000 1.056 17 S CB 0.921 63.779 63.200 -0.571 0.000 0.836 17 S HN 0.177 nan 8.310 nan 0.000 0.504 18 P HA 0.225 nan 4.420 nan 0.000 0.240 18 P C -0.508 176.801 177.300 0.014 0.000 1.190 18 P CA 0.376 63.469 63.100 -0.012 0.000 0.781 18 P CB 0.100 31.790 31.700 -0.017 0.000 0.931 19 D N -0.776 119.643 120.400 0.032 0.000 2.277 19 D HA 0.131 4.772 4.640 0.002 0.000 0.250 19 D C -0.043 176.312 176.300 0.093 0.000 1.032 19 D CA -0.265 53.766 54.000 0.053 0.000 0.947 19 D CB 1.273 42.107 40.800 0.057 0.000 1.159 19 D HN -0.193 nan 8.370 nan 0.000 0.460 20 S N 1.023 116.742 115.700 0.031 0.000 2.481 20 S HA 0.021 4.492 4.470 0.002 0.000 0.276 20 S C 1.164 175.735 174.600 -0.049 0.000 1.247 20 S CA -0.704 57.493 58.200 -0.004 0.000 1.053 20 S CB 0.280 63.456 63.200 -0.039 0.000 0.925 20 S HN 0.379 nan 8.310 nan 0.000 0.491 21 L N 5.931 127.083 121.223 -0.119 0.000 2.042 21 L HA -0.018 4.323 4.340 0.002 0.000 0.210 21 L C 2.498 179.196 176.870 -0.287 0.000 1.076 21 L CA 2.347 56.987 54.840 -0.334 0.000 0.749 21 L CB -1.377 40.178 42.059 -0.840 0.000 0.893 21 L HN 0.797 nan 8.230 nan 0.000 0.432 22 S N -0.806 114.756 115.700 -0.229 0.000 2.356 22 S HA -0.214 4.257 4.470 0.002 0.000 0.223 22 S C 1.880 176.375 174.600 -0.176 0.000 1.032 22 S CA 1.578 59.668 58.200 -0.184 0.000 1.005 22 S CB -0.272 62.848 63.200 -0.133 0.000 0.867 22 S HN 0.639 nan 8.310 nan 0.000 0.449 23 E N 0.417 120.526 120.200 -0.151 0.000 2.110 23 E HA -0.102 4.249 4.350 0.002 0.000 0.193 23 E C 2.109 178.572 176.600 -0.229 0.000 0.988 23 E CA 1.056 57.368 56.400 -0.147 0.000 0.804 23 E CB -0.209 29.431 29.700 -0.100 0.000 0.745 23 E HN 0.481 nan 8.360 nan 0.000 0.458 24 L N 0.612 121.657 121.223 -0.296 0.000 2.027 24 L HA -0.186 4.155 4.340 0.002 0.000 0.206 24 L C 2.447 178.794 176.870 -0.872 0.000 1.074 24 L CA 0.933 55.435 54.840 -0.563 0.000 0.745 24 L CB -0.354 41.429 42.059 -0.460 0.000 0.898 24 L HN 0.166 nan 8.230 nan 0.000 0.433 25 I N -0.117 120.139 120.570 -0.523 0.000 2.208 25 I HA -0.332 3.839 4.170 0.002 0.000 0.245 25 I C 2.141 178.096 176.117 -0.269 0.000 1.097 25 I CA 1.279 62.369 61.300 -0.350 0.000 1.363 25 I CB -0.499 37.379 38.000 -0.203 0.000 1.051 25 I HN 0.294 nan 8.210 nan 0.000 0.413 26 D N 0.797 121.062 120.400 -0.225 0.000 2.104 26 D HA -0.201 4.440 4.640 0.002 0.000 0.194 26 D C 2.020 178.241 176.300 -0.131 0.000 0.994 26 D CA 1.223 55.135 54.000 -0.146 0.000 0.830 26 D CB -0.436 40.294 40.800 -0.118 0.000 0.959 26 D HN 0.194 nan 8.370 nan 0.000 0.452 27 L N 0.269 121.370 121.223 -0.202 0.000 2.012 27 L HA -0.180 4.161 4.340 0.002 0.000 0.210 27 L C 2.061 178.950 176.870 0.031 0.000 1.073 27 L CA 1.613 56.385 54.840 -0.114 0.000 0.748 27 L CB -0.723 41.233 42.059 -0.171 0.000 0.891 27 L HN -0.122 nan 8.230 nan 0.000 0.431 28 F N 0.263 120.154 119.950 -0.099 0.000 2.102 28 F HA -0.163 4.366 4.527 0.002 0.000 0.298 28 F C 2.464 178.139 175.800 -0.208 0.000 1.105 28 F CA 1.096 58.958 58.000 -0.229 0.000 1.239 28 F CB -1.706 36.963 39.000 -0.551 0.000 0.991 28 F HN 0.236 nan 8.300 nan 0.000 0.474 29 N N 0.159 118.865 118.700 0.010 0.000 2.149 29 N HA -0.165 4.577 4.740 0.002 0.000 0.188 29 N C 1.945 177.521 175.510 0.110 0.000 1.019 29 N CA 1.659 54.740 53.050 0.052 0.000 0.857 29 N CB -0.679 37.792 38.487 -0.026 0.000 0.997 29 N HN 0.334 nan 8.380 nan 0.000 0.426 30 S N -1.299 114.448 115.700 0.079 0.000 2.593 30 S HA 0.086 4.558 4.470 0.002 0.000 0.217 30 S C 0.557 175.224 174.600 0.112 0.000 0.966 30 S CA -0.226 58.013 58.200 0.065 0.000 0.914 30 S CB -0.214 63.004 63.200 0.030 0.000 0.776 30 S HN -0.004 nan 8.310 nan 0.000 0.523 31 T N 3.029 117.699 114.554 0.194 0.000 2.780 31 T HA 0.342 4.694 4.350 0.002 0.000 0.294 31 T C -0.169 174.681 174.700 0.249 0.000 0.949 31 T CA -0.186 62.031 62.100 0.194 0.000 1.074 31 T CB 1.240 70.226 68.868 0.196 0.000 0.910 31 T HN 0.212 nan 8.240 nan 0.000 0.501 32 S N 3.490 119.284 115.700 0.157 0.000 2.481 32 S HA 0.345 4.816 4.470 0.002 0.000 0.276 32 S C 0.120 174.803 174.600 0.139 0.000 1.247 32 S CA -0.468 57.818 58.200 0.144 0.000 1.053 32 S CB -0.198 63.051 63.200 0.082 0.000 0.925 32 S HN 0.481 nan 8.310 nan 0.000 0.491 33 I N 3.790 124.459 120.570 0.165 0.000 2.439 33 I HA 0.334 4.505 4.170 0.002 0.000 0.285 33 I C 0.272 176.419 176.117 0.051 0.000 1.021 33 I CA -0.480 60.861 61.300 0.069 0.000 1.091 33 I CB 1.538 39.527 38.000 -0.019 0.000 1.242 33 I HN 0.541 nan 8.210 nan 0.000 0.439 34 N N 4.367 123.110 118.700 0.071 0.000 2.205 34 N HA 0.061 4.802 4.740 0.002 0.000 0.201 34 N C 0.014 175.589 175.510 0.107 0.000 1.128 34 N CA 0.099 53.197 53.050 0.080 0.000 0.867 34 N CB 0.503 39.040 38.487 0.084 0.000 0.996 34 N HN 0.660 nan 8.380 nan 0.000 0.503 35 H N -1.186 117.877 119.070 -0.012 0.000 2.771 35 H HA 0.300 4.857 4.556 0.001 0.000 0.367 35 H C -1.115 174.198 175.328 -0.025 0.000 1.172 35 H CA -0.549 55.487 56.048 -0.020 0.000 1.186 35 H CB 1.207 30.946 29.762 -0.037 0.000 1.790 35 H HN -0.257 nan 8.280 nan 0.000 0.556 36 D N 1.481 121.880 120.400 -0.002 0.000 2.348 36 D HA 0.221 4.862 4.640 0.002 0.000 0.259 36 D C -0.868 175.364 176.300 -0.113 0.000 1.296 36 D CA 0.130 54.097 54.000 -0.055 0.000 0.931 36 D CB -0.288 40.527 40.800 0.026 0.000 1.067 36 D HN 0.383 nan 8.370 nan 0.000 0.503 37 V N 4.025 123.780 119.914 -0.266 0.000 2.733 37 V HA 0.315 4.436 4.120 0.002 0.000 0.306 37 V C -1.168 174.777 176.094 -0.247 0.000 1.084 37 V CA -0.846 61.308 62.300 -0.243 0.000 0.905 37 V CB 2.113 33.717 31.823 -0.365 0.000 1.010 37 V HN 0.414 nan 8.190 nan 0.000 0.424 38 Q N 5.332 125.024 119.800 -0.180 0.000 2.323 38 Q HA 0.420 4.761 4.340 0.002 0.000 0.257 38 Q C -0.715 175.048 176.000 -0.396 0.000 1.022 38 Q CA 0.125 55.781 55.803 -0.246 0.000 0.919 38 Q CB 0.406 29.054 28.738 -0.149 0.000 1.220 38 Q HN 0.898 nan 8.270 nan 0.000 0.427 39 C N 3.654 122.602 119.300 -0.586 0.000 2.401 39 C HA 0.762 5.223 4.460 0.002 0.000 0.365 39 C C -0.379 174.204 174.990 -0.678 0.000 1.250 39 C CA -0.838 57.694 59.018 -0.810 0.000 2.131 39 C CB 0.475 27.177 27.740 -1.730 0.000 2.445 39 C HN 0.651 nan 8.230 nan 0.000 0.550 40 V N 3.492 123.143 119.914 -0.440 0.000 2.638 40 V HA 0.465 4.586 4.120 0.002 0.000 0.306 40 V C -0.540 175.473 176.094 -0.135 0.000 1.052 40 V CA -0.446 61.646 62.300 -0.348 0.000 0.885 40 V CB 1.796 33.360 31.823 -0.431 0.000 0.999 40 V HN 0.657 nan 8.190 nan 0.000 0.424 41 V N 4.005 123.909 119.914 -0.016 0.000 2.313 41 V HA 0.697 4.818 4.120 0.002 0.000 0.278 41 V C 0.486 176.598 176.094 0.031 0.000 1.017 41 V CA -0.467 61.852 62.300 0.031 0.000 0.823 41 V CB 1.544 33.462 31.823 0.159 0.000 1.010 41 V HN 0.999 nan 8.190 nan 0.000 0.443 42 A N 3.999 126.832 122.820 0.023 0.000 2.289 42 A HA 0.758 5.079 4.320 0.002 0.000 0.298 42 A C 0.205 177.849 177.584 0.101 0.000 1.208 42 A CA -0.154 51.922 52.037 0.064 0.000 0.845 42 A CB 1.030 20.059 19.000 0.049 0.000 1.125 42 A HN 0.770 nan 8.150 nan 0.000 0.517 43 S N 1.444 117.198 115.700 0.089 0.000 2.568 43 S HA 0.635 5.107 4.470 0.002 0.000 0.302 43 S C 0.193 174.863 174.600 0.116 0.000 1.082 43 S CA -0.166 58.075 58.200 0.067 0.000 1.009 43 S CB 1.473 64.652 63.200 -0.035 0.000 1.069 43 S HN 0.989 nan 8.310 nan 0.000 0.500 44 T N 2.374 117.038 114.554 0.184 0.000 2.898 44 T HA 0.227 4.578 4.350 0.002 0.000 0.301 44 T C 1.164 175.932 174.700 0.114 0.000 1.049 44 T CA -0.202 62.015 62.100 0.195 0.000 1.095 44 T CB -0.044 69.005 68.868 0.302 0.000 0.976 44 T HN 0.590 nan 8.240 nan 0.000 0.539 45 F N 3.951 123.889 119.950 -0.019 0.000 2.087 45 F HA -0.167 4.360 4.527 0.001 0.000 0.299 45 F C 2.287 178.019 175.800 -0.113 0.000 1.100 45 F CA 2.524 60.486 58.000 -0.064 0.000 1.226 45 F CB -0.575 38.378 39.000 -0.078 0.000 0.983 45 F HN 0.471 nan 8.300 nan 0.000 0.479 46 V N -2.293 117.609 119.914 -0.021 0.000 2.594 46 V HA -0.250 3.871 4.120 0.002 0.000 0.253 46 V C 1.728 177.588 176.094 -0.391 0.000 1.069 46 V CA 2.209 64.376 62.300 -0.220 0.000 1.082 46 V CB -1.062 30.595 31.823 -0.278 0.000 0.680 46 V HN 0.466 nan 8.190 nan 0.000 0.469 47 H N -0.837 118.140 119.070 -0.155 0.000 2.586 47 H HA 0.399 4.956 4.556 0.002 0.000 0.273 47 H C 1.995 177.197 175.328 -0.210 0.000 0.997 47 H CA 0.265 56.183 56.048 -0.217 0.000 1.177 47 H CB 0.610 30.159 29.762 -0.355 0.000 1.471 47 H HN 0.405 nan 8.280 nan 0.000 0.538 48 L N 0.345 121.480 121.223 -0.147 0.000 2.012 48 L HA -0.180 4.161 4.340 0.002 0.000 0.210 48 L C 2.696 179.579 176.870 0.023 0.000 1.073 48 L CA 1.282 56.063 54.840 -0.098 0.000 0.748 48 L CB -0.305 41.604 42.059 -0.250 0.000 0.891 48 L HN 0.239 nan 8.230 nan 0.000 0.431 49 A N -0.601 122.197 122.820 -0.037 0.000 1.877 49 A HA -0.279 4.042 4.320 0.002 0.000 0.216 49 A C 2.307 179.930 177.584 0.064 0.000 1.186 49 A CA 1.962 54.074 52.037 0.123 0.000 0.620 49 A CB -0.602 18.413 19.000 0.025 0.000 0.822 49 A HN 0.398 nan 8.150 nan 0.000 0.443 50 M N -0.015 119.586 119.600 0.001 0.000 2.117 50 M HA -0.129 4.352 4.480 0.002 0.000 0.262 50 M C 1.969 178.243 176.300 -0.043 0.000 1.065 50 M CA 2.502 57.789 55.300 -0.022 0.000 1.114 50 M CB -1.309 31.273 32.600 -0.032 0.000 1.361 50 M HN 0.444 nan 8.290 nan 0.000 0.408 51 T N 0.523 115.046 114.554 -0.052 0.000 2.746 51 T HA -0.178 4.173 4.350 0.002 0.000 0.267 51 T C 1.755 176.440 174.700 -0.025 0.000 1.039 51 T CA 1.894 63.957 62.100 -0.062 0.000 1.142 51 T CB -0.250 68.576 68.868 -0.071 0.000 0.866 51 T HN 0.448 nan 8.240 nan 0.000 0.444 52 K N 0.881 121.284 120.400 0.005 0.000 2.103 52 K HA -0.180 4.141 4.320 0.002 0.000 0.207 52 K C 2.298 178.868 176.600 -0.051 0.000 1.048 52 K CA 1.516 57.789 56.287 -0.023 0.000 0.930 52 K CB -0.034 32.428 32.500 -0.063 0.000 0.716 52 K HN 0.159 nan 8.250 nan 0.000 0.444 53 E N 0.595 120.772 120.200 -0.039 0.000 2.072 53 E HA -0.122 4.230 4.350 0.002 0.000 0.190 53 E C 1.941 178.514 176.600 -0.045 0.000 0.982 53 E CA 1.283 57.656 56.400 -0.045 0.000 0.803 53 E CB 0.016 29.698 29.700 -0.030 0.000 0.755 53 E HN 0.267 nan 8.360 nan 0.000 0.453 54 R N -0.758 119.712 120.500 -0.049 0.000 2.173 54 R HA 0.137 4.478 4.340 0.002 0.000 0.208 54 R C 0.088 176.353 176.300 -0.058 0.000 1.035 54 R CA -0.070 55.994 56.100 -0.059 0.000 1.004 54 R CB -0.031 30.222 30.300 -0.078 0.000 0.917 54 R HN 0.161 nan 8.270 nan 0.000 0.462 55 L N 0.626 121.820 121.223 -0.048 0.000 2.360 55 L HA 0.083 4.424 4.340 0.002 0.000 0.276 55 L C 0.417 177.278 176.870 -0.015 0.000 1.121 55 L CA 0.771 55.588 54.840 -0.039 0.000 0.845 55 L CB 1.682 43.736 42.059 -0.008 0.000 1.143 55 L HN -0.075 nan 8.230 nan 0.000 0.452 56 S N 2.302 117.997 115.700 -0.008 0.000 2.728 56 S HA 0.118 4.589 4.470 0.002 0.000 0.257 56 S C 0.289 174.922 174.600 0.055 0.000 1.060 56 S CA -0.268 57.938 58.200 0.011 0.000 1.126 56 S CB -0.244 62.944 63.200 -0.020 0.000 1.099 56 S HN 0.771 nan 8.310 nan 0.000 0.617 57 H N 3.086 122.145 119.070 -0.019 0.000 3.094 57 H HA 0.096 4.653 4.556 0.001 0.000 0.320 57 H C -1.992 173.411 175.328 0.126 0.000 1.000 57 H CA -0.529 55.551 56.048 0.053 0.000 1.413 57 H CB 1.305 31.095 29.762 0.045 0.000 1.405 57 H HN 0.135 nan 8.280 nan 0.000 0.586 58 P HA -0.100 nan 4.420 nan 0.000 0.219 58 P C 0.664 178.119 177.300 0.258 0.000 1.146 58 P CA 1.627 64.825 63.100 0.164 0.000 0.808 58 P CB 0.270 31.995 31.700 0.042 0.000 0.779 59 K N -2.236 118.462 120.400 0.496 0.000 2.404 59 K HA 0.134 4.455 4.320 0.002 0.000 0.194 59 K C -0.004 176.561 176.600 -0.059 0.000 1.023 59 K CA -0.042 56.324 56.287 0.132 0.000 1.094 59 K CB 0.042 32.542 32.500 -0.000 0.000 0.841 59 K HN 0.148 nan 8.250 nan 0.000 0.523 60 F N 0.992 120.934 119.950 -0.013 0.000 2.450 60 F HA 0.259 4.788 4.527 0.002 0.000 0.332 60 F C 0.252 175.998 175.800 -0.089 0.000 1.093 60 F CA -1.171 56.776 58.000 -0.088 0.000 1.003 60 F CB 1.442 40.416 39.000 -0.044 0.000 1.151 60 F HN -0.292 nan 8.300 nan 0.000 0.474 61 V N 1.584 121.472 119.914 -0.044 0.000 3.001 61 V HA 0.675 4.796 4.120 0.002 0.000 0.314 61 V C -1.020 175.044 176.094 -0.051 0.000 1.099 61 V CA -1.082 61.172 62.300 -0.077 0.000 0.989 61 V CB 1.949 33.617 31.823 -0.258 0.000 1.040 61 V HN 0.629 nan 8.190 nan 0.000 0.434 62 I N 2.477 123.063 120.570 0.027 0.000 2.440 62 I HA 0.842 5.013 4.170 0.002 0.000 0.294 62 I C 0.317 176.511 176.117 0.129 0.000 0.995 62 I CA 0.004 61.347 61.300 0.071 0.000 1.306 62 I CB 1.135 39.188 38.000 0.088 0.000 1.407 62 I HN 1.212 nan 8.210 nan 0.000 0.501 63 A N 6.119 129.023 122.820 0.140 0.000 2.401 63 A HA 0.931 5.252 4.320 0.002 0.000 0.310 63 A C -0.564 177.134 177.584 0.191 0.000 1.075 63 A CA -0.245 51.933 52.037 0.235 0.000 0.746 63 A CB 1.137 20.270 19.000 0.222 0.000 1.277 63 A HN 1.006 nan 8.150 nan 0.000 0.425 64 A N 0.824 123.777 122.820 0.223 0.000 2.257 64 A HA 0.745 5.066 4.320 0.002 0.000 0.290 64 A C -0.098 177.543 177.584 0.095 0.000 1.201 64 A CA -0.377 51.752 52.037 0.154 0.000 0.863 64 A CB 0.495 19.595 19.000 0.167 0.000 1.256 64 A HN 0.822 nan 8.150 nan 0.000 0.506 65 Q N -0.276 119.559 119.800 0.059 0.000 2.331 65 Q HA 0.346 4.687 4.340 0.002 0.000 0.272 65 Q C -0.805 175.174 176.000 -0.034 0.000 1.062 65 Q CA -0.980 54.830 55.803 0.011 0.000 0.806 65 Q CB 1.748 30.495 28.738 0.016 0.000 1.312 65 Q HN 0.763 nan 8.270 nan 0.000 0.431 66 N N -0.963 117.694 118.700 -0.072 0.000 2.900 66 N HA -0.206 4.535 4.740 0.002 0.000 0.240 66 N C -0.311 175.126 175.510 -0.122 0.000 0.953 66 N CA 1.308 54.295 53.050 -0.106 0.000 0.950 66 N CB -1.105 37.302 38.487 -0.134 0.000 1.102 66 N HN 0.769 nan 8.380 nan 0.000 0.593 67 A N 0.429 123.176 122.820 -0.122 0.000 2.546 67 A HA 0.473 4.794 4.320 0.002 0.000 0.243 67 A C 1.449 178.943 177.584 -0.151 0.000 1.063 67 A CA 1.127 53.084 52.037 -0.133 0.000 0.757 67 A CB 0.154 19.076 19.000 -0.129 0.000 0.991 67 A HN 0.434 nan 8.150 nan 0.000 0.503 68 G N 1.387 110.113 108.800 -0.124 0.000 2.958 68 G HA2 0.048 4.010 3.960 0.002 0.000 0.225 68 G HA3 0.048 4.010 3.960 0.002 0.000 0.225 68 G C 0.448 175.296 174.900 -0.086 0.000 1.036 68 G CA -0.058 44.977 45.100 -0.108 0.000 0.880 68 G HN 0.759 nan 8.290 nan 0.000 0.557 69 N N 1.254 119.906 118.700 -0.081 0.000 2.434 69 N HA 0.362 5.103 4.740 0.002 0.000 0.272 69 N C 1.483 176.969 175.510 -0.041 0.000 1.040 69 N CA 0.293 53.308 53.050 -0.059 0.000 0.956 69 N CB 1.871 40.320 38.487 -0.063 0.000 1.108 69 N HN -0.041 nan 8.380 nan 0.000 0.481 70 A N 3.886 126.692 122.820 -0.025 0.000 1.940 70 A HA -0.178 4.143 4.320 0.002 0.000 0.219 70 A C 1.519 179.114 177.584 0.017 0.000 1.176 70 A CA 1.469 53.505 52.037 -0.001 0.000 0.631 70 A CB -0.208 18.793 19.000 0.002 0.000 0.814 70 A HN 0.801 nan 8.150 nan 0.000 0.446 71 D N 0.194 120.597 120.400 0.006 0.000 2.144 71 D HA 0.095 4.736 4.640 0.002 0.000 0.200 71 D C 1.405 177.722 176.300 0.027 0.000 0.978 71 D CA 1.100 55.109 54.000 0.015 0.000 0.833 71 D CB -0.457 40.343 40.800 0.001 0.000 0.961 71 D HN 0.478 nan 8.370 nan 0.000 0.470 81 A N -0.054 122.874 122.820 0.181 0.000 1.940 81 A HA -0.218 4.103 4.320 0.002 0.000 0.219 81 A C 2.325 179.994 177.584 0.141 0.000 1.176 81 A CA 2.602 54.726 52.037 0.145 0.000 0.631 81 A CB -0.516 18.536 19.000 0.086 0.000 0.814 81 A HN 0.397 nan 8.150 nan 0.000 0.446 82 S N -0.757 115.027 115.700 0.140 0.000 2.387 82 S HA -0.041 4.431 4.470 0.002 0.000 0.226 82 S C 1.923 176.642 174.600 0.199 0.000 1.026 82 S CA 1.146 59.430 58.200 0.139 0.000 0.972 82 S CB -0.472 62.791 63.200 0.105 0.000 0.814 82 S HN 0.484 nan 8.310 nan 0.000 0.477 83 L N 1.171 122.550 121.223 0.259 0.000 1.994 83 L HA -0.103 4.238 4.340 0.002 0.000 0.208 83 L C 2.874 179.925 176.870 0.302 0.000 1.071 83 L CA 1.275 56.323 54.840 0.347 0.000 0.745 83 L CB -0.480 41.868 42.059 0.482 0.000 0.892 83 L HN 0.187 nan 8.230 nan 0.000 0.431 84 K N 0.037 120.557 120.400 0.201 0.000 2.020 84 K HA -0.217 4.104 4.320 0.002 0.000 0.212 84 K C 1.765 178.388 176.600 0.038 0.000 1.050 84 K CA 1.656 57.922 56.287 -0.036 0.000 0.929 84 K CB -0.687 31.748 32.500 -0.109 0.000 0.714 84 K HN 0.292 nan 8.250 nan 0.000 0.443 85 D N -0.097 120.360 120.400 0.096 0.000 2.190 85 D HA -0.162 4.479 4.640 0.002 0.000 0.200 85 D C 1.555 177.940 176.300 0.141 0.000 0.992 85 D CA 0.709 54.767 54.000 0.097 0.000 0.854 85 D CB -0.223 40.642 40.800 0.107 0.000 0.936 85 D HN 0.120 nan 8.370 nan 0.000 0.462 86 F N -0.043 119.920 119.950 0.022 0.000 2.780 86 F HA 0.206 4.734 4.527 0.002 0.000 0.299 86 F C 1.592 177.396 175.800 0.006 0.000 1.146 86 F CA 1.002 59.012 58.000 0.015 0.000 1.428 86 F CB 0.344 39.359 39.000 0.025 0.000 1.115 86 F HN 0.066 nan 8.300 nan 0.000 0.583 87 G N 0.532 109.328 108.800 -0.007 0.000 2.141 87 G HA2 -0.205 3.756 3.960 0.002 0.000 0.231 87 G HA3 -0.205 3.756 3.960 0.002 0.000 0.231 87 G C -0.230 174.664 174.900 -0.010 0.000 0.984 87 G CA 0.111 45.161 45.100 -0.083 0.000 0.660 87 G HN 0.241 nan 8.290 nan 0.000 0.525 88 V N 0.582 120.556 119.914 0.100 0.000 2.406 88 V HA 0.401 4.522 4.120 0.002 0.000 0.272 88 V C 0.900 177.008 176.094 0.022 0.000 1.043 88 V CA 0.396 62.799 62.300 0.172 0.000 0.915 88 V CB 1.284 33.308 31.823 0.335 0.000 0.988 88 V HN 0.394 nan 8.190 nan 0.000 0.466 89 N N 2.493 121.240 118.700 0.079 0.000 2.171 89 N HA 0.199 4.940 4.740 0.002 0.000 0.212 89 N C -0.646 174.893 175.510 0.049 0.000 1.184 89 N CA -0.197 52.771 53.050 -0.136 0.000 0.888 89 N CB 0.567 39.044 38.487 -0.017 0.000 1.038 89 N HN 0.618 nan 8.380 nan 0.000 0.517 90 W N 0.852 122.283 121.300 0.218 0.000 2.781 90 W HA 0.670 5.332 4.660 0.004 0.000 0.345 90 W C -0.731 176.003 176.519 0.358 0.000 1.085 90 W CA -0.691 56.822 57.345 0.280 0.000 1.198 90 W CB 1.298 30.843 29.460 0.141 0.000 1.423 90 W HN -0.311 nan 8.180 nan 0.000 0.532 91 I N 1.522 122.348 120.570 0.427 0.000 2.775 91 I HA 0.522 4.693 4.170 0.002 0.000 0.295 91 I C -1.613 174.581 176.117 0.128 0.000 1.287 91 I CA -0.977 60.425 61.300 0.171 0.000 1.029 91 I CB 1.653 39.558 38.000 -0.159 0.000 1.282 91 I HN 0.079 nan 8.210 nan 0.000 0.426 92 V N 7.343 127.306 119.914 0.082 0.000 2.435 92 V HA 0.561 4.682 4.120 0.002 0.000 0.290 92 V C -0.268 175.830 176.094 0.006 0.000 1.030 92 V CA -0.414 61.922 62.300 0.060 0.000 0.881 92 V CB 1.501 33.356 31.823 0.052 0.000 0.983 92 V HN 0.475 nan 8.190 nan 0.000 0.445 93 L N 3.022 124.247 121.223 0.005 0.000 2.388 93 L HA 0.752 5.094 4.340 0.002 0.000 0.264 93 L C 0.967 177.839 176.870 0.005 0.000 0.998 93 L CA -0.325 54.501 54.840 -0.023 0.000 0.817 93 L CB 2.106 44.130 42.059 -0.059 0.000 1.338 93 L HN 0.834 nan 8.230 nan 0.000 0.414 94 G N -0.025 108.773 108.800 -0.003 0.000 2.148 94 G HA2 -0.264 3.697 3.960 0.002 0.000 0.254 94 G HA3 -0.264 3.697 3.960 0.002 0.000 0.254 94 G C 0.357 175.274 174.900 0.029 0.000 0.981 94 G CA 0.198 45.299 45.100 0.002 0.000 0.670 94 G HN 0.793 nan 8.290 nan 0.000 0.528 95 H N 1.276 120.321 119.070 -0.042 0.000 3.016 95 H HA 0.198 4.755 4.556 0.002 0.000 0.345 95 H C 2.247 177.562 175.328 -0.022 0.000 1.066 95 H CA 1.245 57.273 56.048 -0.034 0.000 1.390 95 H CB 0.849 30.589 29.762 -0.038 0.000 1.344 95 H HN 0.458 nan 8.280 nan 0.000 0.605 96 S N 3.381 118.810 115.700 -0.452 0.000 2.393 96 S HA -0.336 4.135 4.470 0.002 0.000 0.235 96 S C 1.785 176.321 174.600 -0.107 0.000 1.061 96 S CA 1.774 59.896 58.200 -0.131 0.000 1.129 96 S CB -0.448 62.706 63.200 -0.076 0.000 1.011 96 S HN 0.871 nan 8.310 nan 0.000 0.436 97 E N 2.247 122.316 120.200 -0.217 0.000 2.153 97 E HA -0.197 4.154 4.350 0.002 0.000 0.194 97 E C 1.991 178.411 176.600 -0.299 0.000 0.988 97 E CA 0.913 56.863 56.400 -0.750 0.000 0.811 97 E CB -0.525 28.921 29.700 -0.423 0.000 0.746 97 E HN 0.448 nan 8.360 nan 0.000 0.466 98 R N 1.003 121.475 120.500 -0.047 0.000 2.105 98 R HA -0.047 4.294 4.340 0.002 0.000 0.239 98 R C 2.486 178.800 176.300 0.024 0.000 1.135 98 R CA 1.533 57.645 56.100 0.021 0.000 0.967 98 R CB -0.653 29.614 30.300 -0.054 0.000 0.861 98 R HN 0.354 nan 8.270 nan 0.000 0.442 99 R N -0.258 120.227 120.500 -0.025 0.000 2.052 99 R HA -0.014 4.327 4.340 0.002 0.000 0.224 99 R C 2.361 178.708 176.300 0.077 0.000 1.149 99 R CA 1.383 57.502 56.100 0.031 0.000 0.962 99 R CB -0.428 29.908 30.300 0.061 0.000 0.856 99 R HN 0.450 nan 8.270 nan 0.000 0.433 100 W N -0.282 121.073 121.300 0.091 0.000 2.770 100 W HA -0.004 4.657 4.660 0.002 0.000 0.256 100 W C 0.899 177.484 176.519 0.110 0.000 1.291 100 W CA 0.200 57.592 57.345 0.078 0.000 1.396 100 W CB -0.264 29.233 29.460 0.062 0.000 1.114 100 W HN 0.084 nan 8.180 nan 0.000 0.637 101 Y N 0.007 120.028 120.300 -0.465 0.000 2.569 101 Y HA 0.103 4.654 4.550 0.002 0.000 0.278 101 Y C 2.284 177.956 175.900 -0.380 0.000 1.130 101 Y CA 0.958 58.744 58.100 -0.523 0.000 1.280 101 Y CB -1.019 36.737 38.460 -1.173 0.000 1.379 101 Y HN -0.254 nan 8.280 nan 0.000 0.508 102 Y N 0.346 120.539 120.300 -0.179 0.000 2.439 102 Y HA 0.153 4.704 4.550 0.002 0.000 0.292 102 Y C 1.994 177.807 175.900 -0.144 0.000 1.130 102 Y CA 1.271 59.275 58.100 -0.160 0.000 1.254 102 Y CB -0.244 38.169 38.460 -0.080 0.000 1.000 102 Y HN 0.366 nan 8.280 nan 0.000 0.554 103 G N 0.245 109.051 108.800 0.009 0.000 2.131 103 G HA2 -0.254 3.707 3.960 0.002 0.000 0.223 103 G HA3 -0.254 3.707 3.960 0.002 0.000 0.223 103 G C -0.249 174.660 174.900 0.014 0.000 0.990 103 G CA -0.226 44.872 45.100 -0.003 0.000 0.671 103 G HN 0.381 nan 8.290 nan 0.000 0.521 104 E N 2.205 122.421 120.200 0.026 0.000 2.406 104 E HA 0.326 4.677 4.350 0.002 0.000 0.258 104 E C 1.290 177.895 176.600 0.008 0.000 1.043 104 E CA 0.679 57.083 56.400 0.007 0.000 0.929 104 E CB 0.419 30.115 29.700 -0.007 0.000 0.969 104 E HN 0.533 nan 8.360 nan 0.000 0.462 105 T N 0.913 115.468 114.554 0.003 0.000 2.816 105 T HA 0.089 4.441 4.350 0.002 0.000 0.282 105 T C 1.179 175.879 174.700 -0.001 0.000 0.993 105 T CA -0.861 61.243 62.100 0.005 0.000 0.994 105 T CB 0.802 69.672 68.868 0.003 0.000 1.025 105 T HN 0.250 nan 8.240 nan 0.000 0.529 106 N N 0.981 119.681 118.700 0.000 0.000 2.094 106 N HA -0.142 4.599 4.740 0.002 0.000 0.191 106 N C 1.699 177.202 175.510 -0.011 0.000 1.023 106 N CA 1.548 54.593 53.050 -0.007 0.000 0.857 106 N CB -0.536 37.947 38.487 -0.008 0.000 1.013 106 N HN 0.680 nan 8.380 nan 0.000 0.426 107 E N 0.866 121.062 120.200 -0.007 0.000 2.058 107 E HA -0.052 4.299 4.350 0.002 0.000 0.194 107 E C 2.160 178.751 176.600 -0.016 0.000 0.997 107 E CA 0.556 56.952 56.400 -0.008 0.000 0.801 107 E CB -0.358 29.341 29.700 -0.003 0.000 0.746 107 E HN 0.416 nan 8.360 nan 0.000 0.450 108 I N -0.142 120.418 120.570 -0.017 0.000 2.179 108 I HA -0.241 3.930 4.170 0.002 0.000 0.242 108 I C 2.080 178.176 176.117 -0.035 0.000 1.088 108 I CA 0.714 61.999 61.300 -0.025 0.000 1.357 108 I CB -0.179 37.807 38.000 -0.023 0.000 1.051 108 I HN -0.000 nan 8.210 nan 0.000 0.409 109 V N 1.008 120.902 119.914 -0.033 0.000 2.295 109 V HA -0.299 3.822 4.120 0.002 0.000 0.246 109 V C 2.716 178.780 176.094 -0.051 0.000 1.049 109 V CA 1.997 64.272 62.300 -0.042 0.000 1.024 109 V CB -1.016 30.787 31.823 -0.033 0.000 0.648 109 V HN 0.499 nan 8.190 nan 0.000 0.447 110 A N -0.173 122.622 122.820 -0.042 0.000 1.940 110 A HA -0.274 4.048 4.320 0.002 0.000 0.219 110 A C 1.981 179.534 177.584 -0.052 0.000 1.176 110 A CA 2.124 54.133 52.037 -0.048 0.000 0.631 110 A CB -0.619 18.364 19.000 -0.027 0.000 0.814 110 A HN 0.549 nan 8.150 nan 0.000 0.446 111 D N -0.274 120.100 120.400 -0.043 0.000 2.144 111 D HA -0.098 4.543 4.640 0.002 0.000 0.200 111 D C 1.954 178.218 176.300 -0.059 0.000 0.978 111 D CA 1.233 55.206 54.000 -0.043 0.000 0.833 111 D CB -0.221 40.558 40.800 -0.035 0.000 0.961 111 D HN 0.495 nan 8.370 nan 0.000 0.470 112 K N 0.376 120.734 120.400 -0.069 0.000 2.057 112 K HA -0.048 4.273 4.320 0.002 0.000 0.206 112 K C 2.193 178.729 176.600 -0.107 0.000 1.050 112 K CA 0.505 56.737 56.287 -0.091 0.000 0.935 112 K CB -0.072 32.370 32.500 -0.096 0.000 0.715 112 K HN 0.013 nan 8.250 nan 0.000 0.439 113 V N 1.614 121.467 119.914 -0.102 0.000 2.295 113 V HA -0.268 3.853 4.120 0.002 0.000 0.246 113 V C 2.425 178.449 176.094 -0.116 0.000 1.049 113 V CA 2.099 64.327 62.300 -0.120 0.000 1.024 113 V CB -0.712 31.030 31.823 -0.134 0.000 0.648 113 V HN 0.350 nan 8.190 nan 0.000 0.447 114 A N -0.055 122.707 122.820 -0.097 0.000 1.902 114 A HA -0.122 4.199 4.320 0.002 0.000 0.217 114 A C 2.439 179.990 177.584 -0.056 0.000 1.181 114 A CA 2.136 54.126 52.037 -0.077 0.000 0.623 114 A CB -0.830 18.136 19.000 -0.056 0.000 0.818 114 A HN 0.575 nan 8.150 nan 0.000 0.443 115 A N -0.068 122.717 122.820 -0.057 0.000 1.883 115 A HA 0.109 4.430 4.320 0.002 0.000 0.217 115 A C 2.537 180.101 177.584 -0.033 0.000 1.186 115 A CA 2.347 54.358 52.037 -0.044 0.000 0.624 115 A CB -1.116 17.850 19.000 -0.058 0.000 0.822 115 A HN 1.089 nan 8.150 nan 0.000 0.444 116 A N -0.643 122.126 122.820 -0.086 0.000 1.877 116 A HA -0.014 4.307 4.320 0.002 0.000 0.216 116 A C 2.244 179.884 177.584 0.095 0.000 1.186 116 A CA 1.843 53.825 52.037 -0.092 0.000 0.620 116 A CB -1.054 17.783 19.000 -0.271 0.000 0.822 116 A HN 0.427 nan 8.150 nan 0.000 0.443 117 V N -0.099 119.817 119.914 0.003 0.000 2.332 117 V HA -0.274 3.847 4.120 0.002 0.000 0.248 117 V C 2.997 179.105 176.094 0.022 0.000 1.055 117 V CA 2.032 64.330 62.300 -0.004 0.000 1.038 117 V CB -1.176 30.600 31.823 -0.078 0.000 0.651 117 V HN 0.618 nan 8.190 nan 0.000 0.450 118 A N -0.718 122.113 122.820 0.018 0.000 2.067 118 A HA -0.125 4.196 4.320 0.002 0.000 0.219 118 A C 2.309 179.925 177.584 0.053 0.000 1.158 118 A CA 1.722 53.772 52.037 0.022 0.000 0.661 118 A CB -0.403 18.603 19.000 0.010 0.000 0.801 118 A HN 0.521 nan 8.150 nan 0.000 0.452 119 S N -1.487 114.285 115.700 0.120 0.000 2.562 119 S HA 0.342 4.813 4.470 0.002 0.000 0.221 119 S C 1.319 175.980 174.600 0.102 0.000 0.975 119 S CA 0.750 59.057 58.200 0.178 0.000 0.918 119 S CB 0.080 63.498 63.200 0.363 0.000 0.772 119 S HN 1.598 nan 8.310 nan 0.000 0.531 120 G N 0.882 109.717 108.800 0.058 0.000 2.131 120 G HA2 -0.216 3.745 3.960 0.002 0.000 0.201 120 G HA3 -0.216 3.745 3.960 0.002 0.000 0.201 120 G C -0.139 174.638 174.900 -0.205 0.000 1.000 120 G CA -0.622 44.428 45.100 -0.084 0.000 0.680 120 G HN 0.380 nan 8.290 nan 0.000 0.514 121 F N 0.625 120.510 119.950 -0.110 0.000 2.377 121 F HA 0.718 5.246 4.527 0.002 0.000 0.328 121 F C 1.155 176.781 175.800 -0.290 0.000 1.094 121 F CA -0.770 57.133 58.000 -0.162 0.000 1.093 121 F CB 0.948 39.886 39.000 -0.104 0.000 1.214 121 F HN -0.074 nan 8.300 nan 0.000 0.518 122 M N 2.934 122.317 119.600 -0.362 0.000 2.216 122 M HA 0.324 4.805 4.480 0.002 0.000 0.356 122 M C -0.824 175.256 176.300 -0.366 0.000 1.205 122 M CA -0.409 54.489 55.300 -0.669 0.000 1.122 122 M CB 1.057 32.568 32.600 -1.816 0.000 1.571 122 M HN 0.155 nan 8.290 nan 0.000 0.464 123 V N 5.274 125.051 119.914 -0.227 0.000 2.444 123 V HA 0.463 4.584 4.120 0.002 0.000 0.294 123 V C -0.004 176.090 176.094 0.001 0.000 1.022 123 V CA -0.620 61.639 62.300 -0.067 0.000 0.850 123 V CB 2.049 33.814 31.823 -0.097 0.000 0.992 123 V HN 0.686 nan 8.190 nan 0.000 0.426 124 I N 4.586 125.218 120.570 0.104 0.000 2.291 124 I HA 0.538 4.710 4.170 0.002 0.000 0.290 124 I C 0.588 176.740 176.117 0.058 0.000 1.050 124 I CA -0.164 61.212 61.300 0.125 0.000 1.245 124 I CB 1.255 39.376 38.000 0.202 0.000 1.405 124 I HN 0.691 nan 8.210 nan 0.000 0.478 125 A N 6.578 129.413 122.820 0.025 0.000 2.260 125 A HA 0.531 4.852 4.320 0.002 0.000 0.314 125 A C -0.351 177.245 177.584 0.020 0.000 1.257 125 A CA -0.394 51.643 52.037 -0.001 0.000 0.871 125 A CB 0.432 19.405 19.000 -0.045 0.000 1.166 125 A HN 0.783 nan 8.150 nan 0.000 0.522 126 C N 3.270 122.582 119.300 0.021 0.000 2.350 126 C HA 0.738 5.200 4.460 0.002 0.000 0.348 126 C C 0.482 175.466 174.990 -0.009 0.000 1.260 126 C CA -0.435 58.589 59.018 0.011 0.000 1.966 126 C CB -0.821 26.930 27.740 0.019 0.000 2.380 126 C HN 0.771 nan 8.230 nan 0.000 0.535 127 I N 0.303 120.869 120.570 -0.007 0.000 3.174 127 I HA 1.038 5.209 4.170 0.002 0.000 0.313 127 I C -0.172 175.947 176.117 0.004 0.000 1.155 127 I CA -0.567 60.741 61.300 0.014 0.000 0.977 127 I CB 2.316 40.342 38.000 0.043 0.000 1.248 127 I HN 0.849 nan 8.210 nan 0.000 0.453 128 G N 2.008 110.832 108.800 0.039 0.000 2.368 128 G HA2 0.298 4.259 3.960 0.002 0.000 0.301 128 G HA3 0.298 4.259 3.960 0.002 0.000 0.301 128 G C -1.823 173.103 174.900 0.044 0.000 1.640 128 G CA -0.672 44.428 45.100 0.001 0.000 0.941 128 G HN 1.010 nan 8.290 nan 0.000 0.695 129 E N 0.336 120.605 120.200 0.114 0.000 2.283 129 E HA 0.658 5.009 4.350 0.002 0.000 0.267 129 E C 0.608 177.297 176.600 0.147 0.000 1.045 129 E CA -0.019 56.470 56.400 0.149 0.000 0.884 129 E CB 1.260 31.097 29.700 0.228 0.000 1.106 129 E HN 0.805 nan 8.360 nan 0.000 0.408 130 T N -0.333 114.313 114.554 0.153 0.000 2.788 130 T HA 0.119 4.470 4.350 0.002 0.000 0.280 130 T C 1.267 176.147 174.700 0.301 0.000 0.984 130 T CA -0.614 61.584 62.100 0.163 0.000 0.972 130 T CB 0.585 69.498 68.868 0.075 0.000 1.039 130 T HN 0.412 nan 8.240 nan 0.000 0.530 131 L N 0.453 121.832 121.223 0.259 0.000 2.046 131 L HA -0.059 4.282 4.340 0.002 0.000 0.208 131 L C 2.833 179.720 176.870 0.027 0.000 1.077 131 L CA 1.784 56.705 54.840 0.136 0.000 0.747 131 L CB -1.232 40.860 42.059 0.055 0.000 0.896 131 L HN 0.880 nan 8.230 nan 0.000 0.432 132 Q N -0.035 119.782 119.800 0.029 0.000 2.096 132 Q HA -0.261 4.080 4.340 0.002 0.000 0.204 132 Q C 2.003 178.019 176.000 0.027 0.000 0.982 132 Q CA 2.277 58.086 55.803 0.010 0.000 0.850 132 Q CB -0.108 28.634 28.738 0.008 0.000 0.901 132 Q HN 0.705 nan 8.270 nan 0.000 0.422 133 E N -0.095 120.143 120.200 0.062 0.000 2.072 133 E HA -0.208 4.144 4.350 0.002 0.000 0.191 133 E C 2.128 178.777 176.600 0.081 0.000 0.985 133 E CA 1.144 57.589 56.400 0.075 0.000 0.801 133 E CB -0.141 29.619 29.700 0.098 0.000 0.750 133 E HN 0.129 nan 8.360 nan 0.000 0.452 134 R N 1.740 122.309 120.500 0.114 0.000 2.083 134 R HA -0.173 4.168 4.340 0.002 0.000 0.237 134 R C 1.579 177.868 176.300 -0.017 0.000 1.137 134 R CA 1.859 58.007 56.100 0.080 0.000 0.951 134 R CB -0.243 30.078 30.300 0.035 0.000 0.851 134 R HN 0.156 nan 8.270 nan 0.000 0.434 135 E N -0.457 119.710 120.200 -0.055 0.000 2.427 135 E HA -0.036 4.315 4.350 0.002 0.000 0.196 135 E C 0.786 177.367 176.600 -0.031 0.000 1.028 135 E CA 1.014 57.373 56.400 -0.068 0.000 0.864 135 E CB 0.201 29.848 29.700 -0.088 0.000 0.813 135 E HN 0.520 nan 8.360 nan 0.000 0.514 136 S N -1.134 114.561 115.700 -0.008 0.000 2.568 136 S HA 0.283 4.754 4.470 0.002 0.000 0.232 136 S C 1.341 175.947 174.600 0.011 0.000 0.975 136 S CA 0.069 58.269 58.200 0.001 0.000 0.949 136 S CB 0.746 63.950 63.200 0.007 0.000 0.829 136 S HN 0.258 nan 8.310 nan 0.000 0.479 137 G N 2.118 110.927 108.800 0.015 0.000 2.147 137 G HA2 -0.273 3.688 3.960 0.002 0.000 0.244 137 G HA3 -0.273 3.688 3.960 0.002 0.000 0.244 137 G C 0.564 175.485 174.900 0.035 0.000 1.005 137 G CA 0.216 45.330 45.100 0.023 0.000 0.713 137 G HN 0.565 nan 8.290 nan 0.000 0.515 138 R N -0.386 120.141 120.500 0.045 0.000 2.427 138 R HA 0.199 4.540 4.340 0.002 0.000 0.262 138 R C 2.120 178.461 176.300 0.067 0.000 0.943 138 R CA 0.531 56.660 56.100 0.049 0.000 1.081 138 R CB -0.003 30.323 30.300 0.044 0.000 1.166 138 R HN 0.316 nan 8.270 nan 0.000 0.534 139 T N 1.407 116.014 114.554 0.089 0.000 2.665 139 T HA -0.231 4.120 4.350 0.002 0.000 0.268 139 T C 2.049 176.795 174.700 0.077 0.000 1.035 139 T CA 1.907 64.080 62.100 0.121 0.000 1.151 139 T CB -0.089 68.874 68.868 0.157 0.000 0.862 139 T HN 0.403 nan 8.240 nan 0.000 0.438 140 A N 0.852 123.702 122.820 0.050 0.000 1.877 140 A HA -0.047 4.274 4.320 0.002 0.000 0.216 140 A C 2.615 180.205 177.584 0.010 0.000 1.186 140 A CA 1.508 53.559 52.037 0.023 0.000 0.620 140 A CB -1.037 17.979 19.000 0.027 0.000 0.822 140 A HN 0.354 nan 8.150 nan 0.000 0.443 141 V N -0.367 119.560 119.914 0.020 0.000 2.287 141 V HA -0.241 3.880 4.120 0.002 0.000 0.248 141 V C 2.568 178.661 176.094 -0.002 0.000 1.053 141 V CA 2.015 64.322 62.300 0.010 0.000 1.027 141 V CB -0.895 30.941 31.823 0.021 0.000 0.646 141 V HN 0.364 nan 8.190 nan 0.000 0.447 142 V N -0.375 119.551 119.914 0.020 0.000 2.261 142 V HA -0.225 3.896 4.120 0.002 0.000 0.246 142 V C 2.429 178.522 176.094 -0.001 0.000 1.047 142 V CA 2.052 64.366 62.300 0.024 0.000 1.015 142 V CB -0.408 31.451 31.823 0.061 0.000 0.642 142 V HN 0.397 nan 8.190 nan 0.000 0.446 143 V N -0.242 119.677 119.914 0.008 0.000 2.407 143 V HA -0.234 3.888 4.120 0.002 0.000 0.248 143 V C 2.251 178.264 176.094 -0.136 0.000 1.055 143 V CA 1.862 64.149 62.300 -0.020 0.000 1.049 143 V CB -0.490 31.328 31.823 -0.007 0.000 0.662 143 V HN 0.448 nan 8.190 nan 0.000 0.455 144 L N -0.597 120.522 121.223 -0.174 0.000 2.156 144 L HA -0.126 4.216 4.340 0.002 0.000 0.208 144 L C 2.566 179.216 176.870 -0.367 0.000 1.095 144 L CA 1.612 56.234 54.840 -0.364 0.000 0.770 144 L CB -0.934 40.968 42.059 -0.260 0.000 0.914 144 L HN 0.346 nan 8.230 nan 0.000 0.439 145 T N -0.817 113.630 114.554 -0.179 0.000 2.777 145 T HA -0.200 4.151 4.350 0.002 0.000 0.266 145 T C 1.911 176.532 174.700 -0.131 0.000 1.040 145 T CA 1.225 63.252 62.100 -0.122 0.000 1.141 145 T CB -0.115 68.724 68.868 -0.049 0.000 0.868 145 T HN 0.370 nan 8.240 nan 0.000 0.444 146 Q N 0.176 119.907 119.800 -0.115 0.000 2.050 146 Q HA 0.030 4.371 4.340 0.002 0.000 0.202 146 Q C 2.324 178.249 176.000 -0.125 0.000 0.980 146 Q CA 1.215 56.967 55.803 -0.085 0.000 0.840 146 Q CB -0.256 28.456 28.738 -0.044 0.000 0.898 146 Q HN 0.468 nan 8.270 nan 0.000 0.424 147 I N 0.118 120.553 120.570 -0.224 0.000 2.439 147 I HA -0.184 3.987 4.170 0.002 0.000 0.251 147 I C 2.038 177.963 176.117 -0.321 0.000 1.139 147 I CA 0.605 61.758 61.300 -0.245 0.000 1.438 147 I CB -0.042 37.791 38.000 -0.278 0.000 1.085 147 I HN 0.154 nan 8.210 nan 0.000 0.427 148 A N 0.702 123.222 122.820 -0.500 0.000 1.933 148 A HA -0.169 4.152 4.320 0.002 0.000 0.218 148 A C 2.468 180.067 177.584 0.025 0.000 1.175 148 A CA 1.662 53.563 52.037 -0.226 0.000 0.628 148 A CB -0.908 18.018 19.000 -0.124 0.000 0.814 148 A HN 0.520 nan 8.150 nan 0.000 0.444 149 A N -0.011 122.795 122.820 -0.024 0.000 1.902 149 A HA -0.110 4.212 4.320 0.002 0.000 0.217 149 A C 2.125 179.723 177.584 0.024 0.000 1.181 149 A CA 1.589 53.632 52.037 0.011 0.000 0.623 149 A CB -0.617 18.376 19.000 -0.012 0.000 0.818 149 A HN 0.497 nan 8.150 nan 0.000 0.443 150 I N -0.241 120.332 120.570 0.006 0.000 2.179 150 I HA -0.288 3.883 4.170 0.002 0.000 0.242 150 I C 2.947 179.093 176.117 0.049 0.000 1.088 150 I CA 1.142 62.434 61.300 -0.013 0.000 1.357 150 I CB -0.306 37.660 38.000 -0.057 0.000 1.051 150 I HN 0.350 nan 8.210 nan 0.000 0.409 151 A N 0.390 123.346 122.820 0.227 0.000 2.019 151 A HA -0.263 4.058 4.320 0.002 0.000 0.219 151 A C 2.349 180.108 177.584 0.292 0.000 1.164 151 A CA 1.787 54.099 52.037 0.459 0.000 0.644 151 A CB -0.553 18.921 19.000 0.791 0.000 0.805 151 A HN 0.394 nan 8.150 nan 0.000 0.449 152 K N -0.529 119.990 120.400 0.198 0.000 2.211 152 K HA -0.106 4.215 4.320 0.002 0.000 0.203 152 K C 0.959 177.614 176.600 0.092 0.000 1.050 152 K CA 1.161 57.532 56.287 0.141 0.000 0.945 152 K CB 0.032 32.595 32.500 0.105 0.000 0.732 152 K HN 0.172 nan 8.250 nan 0.000 0.451 153 K N 0.451 120.887 120.400 0.061 0.000 2.374 153 K HA 0.197 4.519 4.320 0.002 0.000 0.196 153 K C 0.099 176.703 176.600 0.007 0.000 1.023 153 K CA 0.145 56.444 56.287 0.021 0.000 1.103 153 K CB 0.405 32.899 32.500 -0.009 0.000 0.848 153 K HN 0.165 nan 8.250 nan 0.000 0.528 154 L N 0.594 121.838 121.223 0.034 0.000 2.319 154 L HA 0.402 4.743 4.340 0.002 0.000 0.267 154 L C 0.127 177.062 176.870 0.109 0.000 1.011 154 L CA -0.916 53.930 54.840 0.009 0.000 0.818 154 L CB 1.835 43.813 42.059 -0.136 0.000 1.316 154 L HN -0.219 nan 8.230 nan 0.000 0.432 155 K N 0.425 120.882 120.400 0.095 0.000 2.139 155 K HA 0.282 4.603 4.320 0.002 0.000 0.243 155 K C 0.450 177.191 176.600 0.234 0.000 0.983 155 K CA -0.817 55.552 56.287 0.137 0.000 0.890 155 K CB 2.080 34.628 32.500 0.079 0.000 1.090 155 K HN 0.423 nan 8.250 nan 0.000 0.445 156 K N 1.201 121.728 120.400 0.210 0.000 2.074 156 K HA -0.210 4.111 4.320 0.002 0.000 0.209 156 K C 1.690 178.444 176.600 0.258 0.000 1.048 156 K CA 1.871 58.302 56.287 0.241 0.000 0.926 156 K CB -0.170 32.384 32.500 0.090 0.000 0.713 156 K HN 0.702 nan 8.250 nan 0.000 0.444 157 A N 1.308 124.220 122.820 0.152 0.000 2.070 157 A HA -0.156 4.165 4.320 0.002 0.000 0.220 157 A C 1.432 179.085 177.584 0.115 0.000 1.159 157 A CA 1.755 53.860 52.037 0.113 0.000 0.656 157 A CB -0.329 18.709 19.000 0.063 0.000 0.800 157 A HN 0.385 nan 8.150 nan 0.000 0.453 158 D N -1.058 119.408 120.400 0.110 0.000 2.219 158 D HA -0.147 4.494 4.640 0.002 0.000 0.205 158 D C 1.329 177.601 176.300 -0.046 0.000 0.970 158 D CA 0.796 54.789 54.000 -0.012 0.000 0.851 158 D CB -0.359 40.378 40.800 -0.106 0.000 0.943 158 D HN 0.748 nan 8.370 nan 0.000 0.488 159 W N 1.665 122.970 121.300 0.007 0.000 2.421 159 W HA 0.021 4.680 4.660 -0.001 0.000 0.270 159 W C 2.356 178.875 176.519 0.000 0.000 1.233 159 W CA 0.780 58.132 57.345 0.012 0.000 1.226 159 W CB -0.401 29.074 29.460 0.025 0.000 1.121 159 W HN -0.070 nan 8.180 nan 0.000 0.579 160 A N 0.029 122.946 122.820 0.162 0.000 2.125 160 A HA -0.123 4.198 4.320 0.002 0.000 0.219 160 A C 1.784 179.372 177.584 0.007 0.000 1.156 160 A CA 1.217 53.304 52.037 0.084 0.000 0.671 160 A CB -0.253 18.781 19.000 0.057 0.000 0.794 160 A HN 0.021 nan 8.150 nan 0.000 0.459 161 K N -0.662 119.713 120.400 -0.042 0.000 2.387 161 K HA 0.337 4.658 4.320 0.002 0.000 0.203 161 K C -0.453 176.049 176.600 -0.164 0.000 1.030 161 K CA 0.104 56.312 56.287 -0.132 0.000 1.099 161 K CB 0.549 32.969 32.500 -0.133 0.000 0.863 161 K HN 0.234 nan 8.250 nan 0.000 0.529 162 V N 1.410 121.260 119.914 -0.107 0.000 2.513 162 V HA 0.424 4.545 4.120 0.002 0.000 0.299 162 V C -0.353 175.748 176.094 0.012 0.000 1.035 162 V CA -0.926 61.300 62.300 -0.123 0.000 0.889 162 V CB 2.379 34.010 31.823 -0.320 0.000 0.988 162 V HN -0.216 nan 8.190 nan 0.000 0.440 163 V N 5.263 125.193 119.914 0.027 0.000 2.638 163 V HA 0.519 4.640 4.120 0.002 0.000 0.306 163 V C -0.630 175.520 176.094 0.093 0.000 1.052 163 V CA -0.600 61.765 62.300 0.108 0.000 0.885 163 V CB 2.100 34.027 31.823 0.173 0.000 0.999 163 V HN 0.574 nan 8.190 nan 0.000 0.424 164 I N 3.490 124.126 120.570 0.110 0.000 2.359 164 I HA 0.643 4.814 4.170 0.002 0.000 0.294 164 I C 0.465 176.621 176.117 0.066 0.000 0.987 164 I CA -0.356 60.993 61.300 0.081 0.000 1.225 164 I CB 1.622 39.677 38.000 0.091 0.000 1.366 164 I HN 0.736 nan 8.210 nan 0.000 0.466 165 A N 6.958 129.813 122.820 0.058 0.000 2.267 165 A HA 0.374 4.695 4.320 0.002 0.000 0.315 165 A C -0.999 176.603 177.584 0.029 0.000 1.297 165 A CA -0.496 51.571 52.037 0.050 0.000 0.865 165 A CB 0.249 19.282 19.000 0.055 0.000 1.165 165 A HN 0.563 nan 8.150 nan 0.000 0.513 166 Y N 2.287 122.525 120.300 -0.104 0.000 2.436 166 Y HA 0.424 4.975 4.550 0.002 0.000 0.343 166 Y C -0.070 175.746 175.900 -0.141 0.000 1.008 166 Y CA -0.057 57.984 58.100 -0.098 0.000 1.241 166 Y CB 0.589 38.986 38.460 -0.104 0.000 1.153 166 Y HN 0.665 nan 8.280 nan 0.000 0.521 167 E N 8.794 128.515 120.200 -0.800 0.000 2.316 167 E HA 0.247 4.598 4.350 0.002 0.000 0.254 167 E C -2.793 173.272 176.600 -0.892 0.000 0.902 167 E CA -2.280 53.612 56.400 -0.848 0.000 0.801 167 E CB 1.518 30.916 29.700 -0.504 0.000 1.270 167 E HN 0.470 nan 8.360 nan 0.000 0.414 168 P HA -0.032 nan 4.420 nan 0.000 0.267 168 P C 1.025 177.822 177.300 -0.839 0.000 1.209 168 P CA -0.060 62.438 63.100 -1.003 0.000 0.763 168 P CB 0.916 31.623 31.700 -1.655 0.000 0.816 169 V N 4.096 123.721 119.914 -0.481 0.000 2.392 169 V HA -0.207 3.914 4.120 0.002 0.000 0.249 169 V C 1.915 177.884 176.094 -0.209 0.000 1.059 169 V CA 1.748 63.895 62.300 -0.254 0.000 1.051 169 V CB -1.355 30.415 31.823 -0.089 0.000 0.658 169 V HN 0.737 nan 8.190 nan 0.000 0.455 170 W N 0.479 121.744 121.300 -0.059 0.000 2.721 170 W HA 0.164 4.825 4.660 0.002 0.000 0.245 170 W C 1.699 178.210 176.519 -0.013 0.000 1.276 170 W CA 0.718 58.037 57.345 -0.043 0.000 1.342 170 W CB -0.686 28.760 29.460 -0.023 0.000 1.135 170 W HN 0.323 nan 8.180 nan 0.000 0.654 171 A N 0.770 123.377 122.820 -0.354 0.000 2.303 171 A HA 0.266 4.587 4.320 0.002 0.000 0.217 171 A C 0.783 178.294 177.584 -0.121 0.000 1.205 171 A CA -0.245 51.662 52.037 -0.217 0.000 0.875 171 A CB -0.365 18.356 19.000 -0.464 0.000 0.910 171 A HN 0.179 nan 8.150 nan 0.000 0.501 172 I N 0.777 121.264 120.570 -0.140 0.000 2.363 172 I HA 0.354 4.525 4.170 0.002 0.000 0.292 172 I C 1.450 177.568 176.117 0.002 0.000 1.075 172 I CA 0.739 61.998 61.300 -0.068 0.000 1.333 172 I CB 0.442 38.395 38.000 -0.079 0.000 1.415 172 I HN 0.406 nan 8.210 nan 0.000 0.502 173 G N 4.175 112.985 108.800 0.017 0.000 2.184 173 G HA2 -0.343 3.618 3.960 0.002 0.000 0.264 173 G HA3 -0.343 3.618 3.960 0.002 0.000 0.264 173 G C 0.822 175.738 174.900 0.028 0.000 0.975 173 G CA 0.784 45.899 45.100 0.025 0.000 0.642 173 G HN 0.671 nan 8.290 nan 0.000 0.536 174 T N -2.678 111.899 114.554 0.039 0.000 3.044 174 T HA 0.442 4.793 4.350 0.002 0.000 0.250 174 T C 2.421 177.160 174.700 0.064 0.000 1.081 174 T CA 1.516 63.649 62.100 0.055 0.000 1.040 174 T CB 0.435 69.356 68.868 0.088 0.000 0.962 174 T HN 2.112 nan 8.240 nan 0.000 0.506 175 G N 1.575 110.414 108.800 0.064 0.000 2.168 175 G HA2 -0.311 3.650 3.960 0.002 0.000 0.263 175 G HA3 -0.311 3.650 3.960 0.002 0.000 0.263 175 G C 0.089 175.047 174.900 0.097 0.000 0.977 175 G CA 0.432 45.573 45.100 0.068 0.000 0.659 175 G HN 0.833 nan 8.290 nan 0.000 0.533 176 K N 0.910 121.394 120.400 0.140 0.000 2.357 176 K HA 0.634 4.956 4.320 0.002 0.000 0.251 176 K C 0.312 177.079 176.600 0.278 0.000 1.069 176 K CA -0.601 55.812 56.287 0.210 0.000 0.994 176 K CB 1.009 33.670 32.500 0.268 0.000 1.411 176 K HN 0.319 nan 8.250 nan 0.000 0.450 177 V N 3.378 123.423 119.914 0.218 0.000 2.881 177 V HA 0.546 4.667 4.120 0.002 0.000 0.303 177 V C 0.002 176.270 176.094 0.291 0.000 1.070 177 V CA -0.183 62.252 62.300 0.224 0.000 1.074 177 V CB 0.949 32.859 31.823 0.144 0.000 1.012 177 V HN 0.929 nan 8.190 nan 0.000 0.482 178 A N 4.402 127.378 122.820 0.261 0.000 2.462 178 A HA 0.497 4.818 4.320 0.002 0.000 0.243 178 A C 0.659 178.288 177.584 0.074 0.000 1.076 178 A CA 0.391 52.591 52.037 0.272 0.000 0.773 178 A CB -0.069 19.050 19.000 0.198 0.000 1.010 178 A HN 1.272 nan 8.150 nan 0.000 0.493 179 T N 0.546 115.170 114.554 0.118 0.000 2.813 179 T HA 0.309 4.660 4.350 0.002 0.000 0.297 179 T C -1.838 172.848 174.700 -0.024 0.000 1.036 179 T CA -0.935 61.188 62.100 0.038 0.000 1.044 179 T CB 0.345 69.244 68.868 0.051 0.000 0.993 179 T HN 0.352 nan 8.240 nan 0.000 0.535 180 P HA -0.117 nan 4.420 nan 0.000 0.216 180 P C 1.739 179.012 177.300 -0.046 0.000 1.150 180 P CA 1.085 64.147 63.100 -0.062 0.000 0.837 180 P CB 0.035 31.713 31.700 -0.035 0.000 0.786 181 Q N -0.407 119.387 119.800 -0.010 0.000 2.079 181 Q HA -0.220 4.122 4.340 0.002 0.000 0.200 181 Q C 2.261 178.279 176.000 0.029 0.000 0.974 181 Q CA 1.472 57.278 55.803 0.004 0.000 0.840 181 Q CB -0.302 28.444 28.738 0.013 0.000 0.898 181 Q HN 0.264 nan 8.270 nan 0.000 0.430 182 Q N -0.284 119.556 119.800 0.067 0.000 2.050 182 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 182 Q C 2.101 178.190 176.000 0.147 0.000 0.980 182 Q CA 1.473 57.362 55.803 0.144 0.000 0.840 182 Q CB -0.209 28.682 28.738 0.254 0.000 0.898 182 Q HN 0.488 nan 8.270 nan 0.000 0.424 183 A N 0.780 123.640 122.820 0.067 0.000 1.858 183 A HA -0.297 4.024 4.320 0.002 0.000 0.216 183 A C 2.049 179.601 177.584 -0.052 0.000 1.190 183 A CA 1.860 53.914 52.037 0.028 0.000 0.617 183 A CB -0.712 18.112 19.000 -0.293 0.000 0.827 183 A HN 0.321 nan 8.150 nan 0.000 0.443 184 Q N 0.204 119.947 119.800 -0.094 0.000 2.084 184 Q HA -0.193 4.148 4.340 0.002 0.000 0.202 184 Q C 1.802 177.801 176.000 -0.002 0.000 0.978 184 Q CA 2.393 58.149 55.803 -0.078 0.000 0.844 184 Q CB -0.448 28.250 28.738 -0.067 0.000 0.898 184 Q HN 0.758 nan 8.270 nan 0.000 0.426 185 E N -0.321 119.886 120.200 0.012 0.000 2.077 185 E HA -0.176 4.175 4.350 0.002 0.000 0.193 185 E C 1.922 178.522 176.600 -0.001 0.000 0.989 185 E CA 0.983 57.392 56.400 0.016 0.000 0.800 185 E CB -0.262 29.454 29.700 0.027 0.000 0.746 185 E HN 0.513 nan 8.360 nan 0.000 0.452 186 A N 1.265 124.067 122.820 -0.031 0.000 1.898 186 A HA -0.200 4.121 4.320 0.002 0.000 0.216 186 A C 1.854 179.348 177.584 -0.150 0.000 1.181 186 A CA 1.347 53.252 52.037 -0.220 0.000 0.620 186 A CB -0.799 17.790 19.000 -0.686 0.000 0.819 186 A HN 0.307 nan 8.150 nan 0.000 0.442 187 H N -0.811 118.156 119.070 -0.172 0.000 2.353 187 H HA -0.060 4.497 4.556 0.002 0.000 0.300 187 H C 2.562 177.863 175.328 -0.044 0.000 1.090 187 H CA 0.983 56.986 56.048 -0.076 0.000 1.327 187 H CB -0.016 29.741 29.762 -0.010 0.000 1.383 187 H HN 0.565 nan 8.280 nan 0.000 0.508 188 A N 1.234 124.109 122.820 0.090 0.000 1.933 188 A HA -0.148 4.174 4.320 0.002 0.000 0.218 188 A C 2.410 180.016 177.584 0.035 0.000 1.175 188 A CA 1.117 53.182 52.037 0.047 0.000 0.628 188 A CB -0.672 18.344 19.000 0.028 0.000 0.814 188 A HN 0.287 nan 8.150 nan 0.000 0.444 189 L N 0.068 121.302 121.223 0.018 0.000 1.989 189 L HA -0.151 4.190 4.340 0.002 0.000 0.211 189 L C 2.285 179.189 176.870 0.057 0.000 1.071 189 L CA 1.926 56.782 54.840 0.026 0.000 0.749 189 L CB -0.391 41.662 42.059 -0.010 0.000 0.890 189 L HN 0.450 nan 8.230 nan 0.000 0.431 190 I N -0.828 119.748 120.570 0.010 0.000 2.163 190 I HA -0.328 3.843 4.170 0.002 0.000 0.243 190 I C 2.761 178.946 176.117 0.113 0.000 1.085 190 I CA 1.615 62.937 61.300 0.037 0.000 1.347 190 I CB -0.407 37.565 38.000 -0.047 0.000 1.044 190 I HN 0.288 nan 8.210 nan 0.000 0.408 191 R N 0.320 120.861 120.500 0.067 0.000 2.075 191 R HA -0.173 4.168 4.340 0.002 0.000 0.232 191 R C 2.566 178.894 176.300 0.047 0.000 1.126 191 R CA 1.664 57.796 56.100 0.054 0.000 0.963 191 R CB -0.200 30.123 30.300 0.038 0.000 0.858 191 R HN 0.229 nan 8.270 nan 0.000 0.435 192 S N -0.298 115.437 115.700 0.058 0.000 2.359 192 S HA -0.215 4.256 4.470 0.002 0.000 0.224 192 S C 1.557 176.187 174.600 0.050 0.000 1.035 192 S CA 1.501 59.724 58.200 0.039 0.000 1.018 192 S CB -0.388 62.840 63.200 0.048 0.000 0.876 192 S HN 0.606 nan 8.310 nan 0.000 0.448 193 W N 1.600 122.868 121.300 -0.053 0.000 2.355 193 W HA -0.125 4.537 4.660 0.003 0.000 0.309 193 W C 2.086 178.546 176.519 -0.099 0.000 1.206 193 W CA 1.684 58.995 57.345 -0.056 0.000 1.284 193 W CB -0.666 28.775 29.460 -0.032 0.000 1.145 193 W HN 0.102 nan 8.180 nan 0.000 0.502 194 V N 0.033 120.048 119.914 0.170 0.000 2.392 194 V HA -0.344 3.778 4.120 0.002 0.000 0.249 194 V C 2.449 178.361 176.094 -0.304 0.000 1.059 194 V CA 2.173 64.397 62.300 -0.127 0.000 1.051 194 V CB -1.393 30.356 31.823 -0.123 0.000 0.658 194 V HN 0.344 nan 8.190 nan 0.000 0.455 195 S N 0.473 116.057 115.700 -0.193 0.000 2.356 195 S HA -0.186 4.285 4.470 0.002 0.000 0.223 195 S C 2.269 176.730 174.600 -0.233 0.000 1.032 195 S CA 2.100 60.189 58.200 -0.186 0.000 1.005 195 S CB -0.323 62.811 63.200 -0.111 0.000 0.867 195 S HN 0.817 nan 8.310 nan 0.000 0.449 196 S N 0.186 115.725 115.700 -0.269 0.000 2.436 196 S HA 0.156 4.628 4.470 0.002 0.000 0.228 196 S C 1.723 176.092 174.600 -0.385 0.000 1.014 196 S CA 0.277 58.309 58.200 -0.279 0.000 0.950 196 S CB -0.191 62.867 63.200 -0.237 0.000 0.784 196 S HN 0.346 nan 8.310 nan 0.000 0.504 197 K N 0.406 120.440 120.400 -0.611 0.000 2.308 197 K HA 0.361 4.682 4.320 0.002 0.000 0.197 197 K C 1.529 177.831 176.600 -0.496 0.000 1.049 197 K CA 0.332 56.206 56.287 -0.689 0.000 0.991 197 K CB 0.004 31.692 32.500 -1.353 0.000 0.836 197 K HN 0.395 nan 8.250 nan 0.000 0.500 198 I N -0.852 119.423 120.570 -0.493 0.000 3.565 198 I HA 0.199 4.371 4.170 0.002 0.000 0.287 198 I C 0.812 176.741 176.117 -0.313 0.000 1.193 198 I CA 0.475 61.518 61.300 -0.428 0.000 1.402 198 I CB -0.098 37.471 38.000 -0.719 0.000 1.284 198 I HN 0.065 nan 8.210 nan 0.000 0.454 199 G N 0.175 108.800 108.800 -0.291 0.000 2.322 199 G HA2 0.326 4.287 3.960 0.002 0.000 0.289 199 G HA3 0.326 4.287 3.960 0.002 0.000 0.289 199 G C 0.348 175.146 174.900 -0.170 0.000 1.687 199 G CA -0.164 44.818 45.100 -0.197 0.000 0.944 199 G HN 0.173 nan 8.290 nan 0.000 0.718 200 A N 1.192 123.939 122.820 -0.123 0.000 1.908 200 A HA 0.015 4.336 4.320 0.002 0.000 0.218 200 A C 2.146 179.685 177.584 -0.076 0.000 1.181 200 A CA 2.768 54.749 52.037 -0.093 0.000 0.627 200 A CB -0.659 18.299 19.000 -0.070 0.000 0.818 200 A HN 1.119 nan 8.150 nan 0.000 0.445 201 D N 0.224 120.583 120.400 -0.069 0.000 2.103 201 D HA -0.169 4.472 4.640 0.002 0.000 0.190 201 D C 1.635 177.907 176.300 -0.046 0.000 0.997 201 D CA 1.661 55.633 54.000 -0.046 0.000 0.833 201 D CB -1.197 39.581 40.800 -0.037 0.000 0.961 201 D HN 0.187 nan 8.370 nan 0.000 0.447 202 V N 1.092 120.958 119.914 -0.079 0.000 2.282 202 V HA -0.285 3.836 4.120 0.002 0.000 0.249 202 V C 2.734 178.777 176.094 -0.084 0.000 1.057 202 V CA 2.217 64.463 62.300 -0.089 0.000 1.032 202 V CB -1.148 30.536 31.823 -0.232 0.000 0.645 202 V HN 0.453 nan 8.190 nan 0.000 0.447 203 A N 0.369 123.116 122.820 -0.122 0.000 1.908 203 A HA -0.136 4.185 4.320 0.002 0.000 0.218 203 A C 2.421 179.990 177.584 -0.025 0.000 1.181 203 A CA 2.075 54.063 52.037 -0.082 0.000 0.627 203 A CB -1.238 17.707 19.000 -0.092 0.000 0.818 203 A HN 0.561 nan 8.150 nan 0.000 0.445 204 G N -0.677 108.109 108.800 -0.023 0.000 2.408 204 G HA2 -0.134 3.827 3.960 0.002 0.000 0.217 204 G HA3 -0.134 3.827 3.960 0.002 0.000 0.217 204 G C 1.262 176.174 174.900 0.019 0.000 1.150 204 G CA 0.929 46.027 45.100 -0.003 0.000 0.776 204 G HN 0.523 nan 8.290 nan 0.000 0.542 205 E N -0.373 119.843 120.200 0.027 0.000 2.442 205 E HA 0.098 4.449 4.350 0.002 0.000 0.195 205 E C 0.638 177.286 176.600 0.080 0.000 1.030 205 E CA -0.442 55.989 56.400 0.052 0.000 0.869 205 E CB 0.058 29.790 29.700 0.054 0.000 0.857 205 E HN 0.359 nan 8.360 nan 0.000 0.505 206 L N 2.188 123.461 121.223 0.084 0.000 2.410 206 L HA 0.122 4.463 4.340 0.002 0.000 0.273 206 L C -0.198 176.742 176.870 0.117 0.000 1.144 206 L CA -0.149 54.769 54.840 0.130 0.000 0.863 206 L CB 0.412 42.557 42.059 0.144 0.000 1.140 206 L HN -0.306 nan 8.230 nan 0.000 0.463 207 R N 5.778 126.358 120.500 0.134 0.000 2.267 207 R HA 0.472 4.813 4.340 0.002 0.000 0.319 207 R C -0.804 175.569 176.300 0.121 0.000 1.067 207 R CA 0.198 56.374 56.100 0.127 0.000 0.936 207 R CB 0.239 30.627 30.300 0.146 0.000 1.006 207 R HN 0.621 nan 8.270 nan 0.000 0.452 208 I N 5.396 126.030 120.570 0.107 0.000 2.354 208 I HA 0.267 4.438 4.170 0.002 0.000 0.286 208 I C -0.346 175.861 176.117 0.150 0.000 1.007 208 I CA -0.531 60.801 61.300 0.054 0.000 1.167 208 I CB 0.858 38.822 38.000 -0.061 0.000 1.320 208 I HN 0.282 nan 8.210 nan 0.000 0.458 209 L N 5.826 127.135 121.223 0.143 0.000 2.343 209 L HA 0.439 4.780 4.340 0.002 0.000 0.275 209 L C -0.603 176.479 176.870 0.354 0.000 1.056 209 L CA -0.885 54.076 54.840 0.203 0.000 0.804 209 L CB 1.089 43.232 42.059 0.140 0.000 1.203 209 L HN 0.461 nan 8.230 nan 0.000 0.440 210 Y N 0.785 121.269 120.300 0.307 0.000 2.334 210 Y HA 0.699 5.249 4.550 0.001 0.000 0.328 210 Y C 0.114 176.210 175.900 0.328 0.000 1.130 210 Y CA -0.434 57.906 58.100 0.400 0.000 1.163 210 Y CB 1.842 40.508 38.460 0.343 0.000 1.207 210 Y HN 0.553 nan 8.280 nan 0.000 0.471 211 G N 1.222 109.394 108.800 -1.047 0.000 2.696 211 G HA2 0.545 4.506 3.960 0.002 0.000 0.295 211 G HA3 0.545 4.506 3.960 0.002 0.000 0.295 211 G C -0.815 173.515 174.900 -0.949 0.000 1.398 211 G CA -0.650 44.057 45.100 -0.656 0.000 0.920 211 G HN 1.433 nan 8.290 nan 0.000 0.492 212 G N -0.511 108.078 108.800 -0.352 0.000 2.881 212 G HA2 0.398 4.359 3.960 0.002 0.000 0.597 212 G HA3 0.398 4.359 3.960 0.002 0.000 0.597 212 G C 0.388 175.317 174.900 0.049 0.000 1.188 212 G CA 0.247 45.226 45.100 -0.202 0.000 1.218 212 G HN 1.923 nan 8.290 nan 0.000 0.544 213 S N -1.984 113.748 115.700 0.053 0.000 3.586 213 S HA -0.225 4.247 4.470 0.002 0.000 0.309 213 S C 1.002 175.668 174.600 0.110 0.000 1.195 213 S CA 0.780 59.032 58.200 0.085 0.000 0.895 213 S CB -1.444 61.813 63.200 0.096 0.000 0.983 213 S HN 1.828 nan 8.310 nan 0.000 0.563 214 V N 3.389 123.378 119.914 0.125 0.000 2.655 214 V HA 0.295 4.416 4.120 0.002 0.000 0.300 214 V C 0.814 176.902 176.094 -0.010 0.000 1.044 214 V CA 0.346 62.678 62.300 0.053 0.000 1.095 214 V CB 0.649 32.472 31.823 0.001 0.000 0.952 214 V HN 0.719 nan 8.190 nan 0.000 0.485 215 N N 2.907 121.574 118.700 -0.055 0.000 3.102 215 N HA 0.400 5.142 4.740 0.002 0.000 0.299 215 N C 0.971 176.425 175.510 -0.093 0.000 1.482 215 N CA -0.312 52.711 53.050 -0.045 0.000 0.785 215 N CB 1.821 40.306 38.487 -0.005 0.000 1.680 215 N HN 0.437 nan 8.380 nan 0.000 0.594 216 G N 0.351 109.116 108.800 -0.058 0.000 2.422 216 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 216 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 216 G C 1.315 176.180 174.900 -0.058 0.000 1.146 216 G CA 0.800 45.860 45.100 -0.066 0.000 0.769 216 G HN 0.563 nan 8.290 nan 0.000 0.547 217 K N 1.008 121.386 120.400 -0.036 0.000 1.973 217 K HA -0.142 4.179 4.320 0.002 0.000 0.212 217 K C 2.395 178.977 176.600 -0.030 0.000 1.047 217 K CA 1.681 57.954 56.287 -0.024 0.000 0.937 217 K CB -0.223 32.272 32.500 -0.009 0.000 0.721 217 K HN 0.471 nan 8.250 nan 0.000 0.440 218 N N 0.485 119.162 118.700 -0.038 0.000 2.457 218 N HA -0.040 4.701 4.740 0.002 0.000 0.180 218 N C 1.397 176.873 175.510 -0.057 0.000 1.050 218 N CA 1.063 54.094 53.050 -0.032 0.000 0.906 218 N CB -0.147 38.330 38.487 -0.016 0.000 0.968 218 N HN 0.117 nan 8.380 nan 0.000 0.445 219 A N 1.248 123.977 122.820 -0.152 0.000 1.933 219 A HA -0.141 4.181 4.320 0.002 0.000 0.218 219 A C 2.304 179.919 177.584 0.051 0.000 1.175 219 A CA 1.429 53.297 52.037 -0.281 0.000 0.628 219 A CB -0.740 17.904 19.000 -0.593 0.000 0.814 219 A HN 0.418 nan 8.150 nan 0.000 0.444 220 R N -0.649 119.869 120.500 0.030 0.000 2.080 220 R HA -0.138 4.203 4.340 0.002 0.000 0.236 220 R C 2.073 178.455 176.300 0.136 0.000 1.137 220 R CA 2.432 58.585 56.100 0.088 0.000 0.943 220 R CB -0.949 29.371 30.300 0.033 0.000 0.846 220 R HN 0.381 nan 8.270 nan 0.000 0.431 221 T N 1.260 115.864 114.554 0.083 0.000 2.821 221 T HA -0.049 4.302 4.350 0.002 0.000 0.267 221 T C 1.756 176.507 174.700 0.084 0.000 1.046 221 T CA 1.362 63.502 62.100 0.066 0.000 1.139 221 T CB -0.105 68.781 68.868 0.030 0.000 0.871 221 T HN 0.162 nan 8.240 nan 0.000 0.454 222 L N -0.459 120.842 121.223 0.131 0.000 2.046 222 L HA -0.089 4.253 4.340 0.002 0.000 0.208 222 L C 2.322 179.301 176.870 0.182 0.000 1.077 222 L CA 1.490 56.418 54.840 0.146 0.000 0.747 222 L CB -0.522 41.697 42.059 0.265 0.000 0.896 222 L HN 0.260 nan 8.230 nan 0.000 0.432 223 Y N 0.569 121.022 120.300 0.256 0.000 2.421 223 Y HA -0.220 4.331 4.550 0.001 0.000 0.292 223 Y C 2.562 178.478 175.900 0.027 0.000 1.136 223 Y CA 1.098 59.268 58.100 0.115 0.000 1.255 223 Y CB 0.028 38.608 38.460 0.199 0.000 0.991 223 Y HN 0.208 nan 8.280 nan 0.000 0.552 224 Q N 0.218 120.062 119.800 0.073 0.000 2.364 224 Q HA -0.085 4.256 4.340 0.002 0.000 0.207 224 Q C 0.390 176.333 176.000 -0.094 0.000 0.970 224 Q CA 0.663 56.465 55.803 -0.003 0.000 0.888 224 Q CB -0.328 28.433 28.738 0.038 0.000 0.951 224 Q HN 0.484 nan 8.270 nan 0.000 0.469 225 Q N 0.452 120.176 119.800 -0.128 0.000 2.392 225 Q HA 0.018 4.359 4.340 0.002 0.000 0.262 225 Q C 1.085 176.978 176.000 -0.178 0.000 1.003 225 Q CA 0.182 55.901 55.803 -0.139 0.000 0.888 225 Q CB 0.532 29.177 28.738 -0.155 0.000 1.260 225 Q HN 0.184 nan 8.270 nan 0.000 0.435 226 R N 1.704 122.132 120.500 -0.119 0.000 2.105 226 R HA -0.149 4.192 4.340 0.002 0.000 0.239 226 R C 0.034 176.271 176.300 -0.105 0.000 1.135 226 R CA 1.610 57.650 56.100 -0.100 0.000 0.967 226 R CB 0.388 30.654 30.300 -0.056 0.000 0.861 226 R HN 0.588 nan 8.270 nan 0.000 0.442 227 D N -0.053 120.295 120.400 -0.088 0.000 2.462 227 D HA 0.089 4.730 4.640 0.002 0.000 0.221 227 D C -0.739 175.580 176.300 0.030 0.000 1.173 227 D CA 0.041 54.035 54.000 -0.010 0.000 0.831 227 D CB 1.064 41.903 40.800 0.064 0.000 1.001 227 D HN -0.023 nan 8.370 nan 0.000 0.499 228 V N 1.558 121.367 119.914 -0.175 0.000 2.383 228 V HA 0.167 4.289 4.120 0.002 0.000 0.275 228 V C 0.577 176.494 176.094 -0.295 0.000 1.036 228 V CA -0.333 61.830 62.300 -0.227 0.000 0.889 228 V CB 1.272 32.864 31.823 -0.386 0.000 0.985 228 V HN 0.022 nan 8.190 nan 0.000 0.459 229 N N 3.423 122.079 118.700 -0.073 0.000 2.234 229 N HA 0.524 5.265 4.740 0.002 0.000 0.227 229 N C 0.440 176.030 175.510 0.133 0.000 1.151 229 N CA 0.348 53.406 53.050 0.014 0.000 0.865 229 N CB 1.115 39.648 38.487 0.077 0.000 1.066 229 N HN 0.922 nan 8.380 nan 0.000 0.515 230 G N 0.114 108.869 108.800 -0.074 0.000 2.302 230 G HA2 0.121 4.082 3.960 0.002 0.000 0.276 230 G HA3 0.121 4.082 3.960 0.002 0.000 0.276 230 G C -1.944 172.601 174.900 -0.591 0.000 1.316 230 G CA -1.014 43.930 45.100 -0.260 0.000 0.988 230 G HN 0.031 nan 8.290 nan 0.000 0.479 231 F N -0.938 119.145 119.950 0.223 0.000 2.613 231 F HA 0.771 5.300 4.527 0.003 0.000 0.310 231 F C -0.342 175.562 175.800 0.172 0.000 1.085 231 F CA -0.836 57.294 58.000 0.216 0.000 0.945 231 F CB 2.231 41.360 39.000 0.215 0.000 1.298 231 F HN 0.535 nan 8.300 nan 0.000 0.455 232 L N 2.296 123.710 121.223 0.319 0.000 2.341 232 L HA 0.962 5.303 4.340 0.002 0.000 0.278 232 L C -0.814 176.159 176.870 0.171 0.000 1.005 232 L CA -0.313 54.644 54.840 0.194 0.000 0.818 232 L CB 1.172 43.296 42.059 0.109 0.000 1.259 232 L HN 0.802 nan 8.230 nan 0.000 0.418 233 A N 2.867 125.765 122.820 0.131 0.000 2.599 233 A HA 0.783 5.104 4.320 0.002 0.000 0.290 233 A C -0.190 177.392 177.584 -0.005 0.000 1.101 233 A CA -0.240 51.858 52.037 0.102 0.000 0.674 233 A CB 0.450 19.575 19.000 0.208 0.000 1.277 233 A HN 0.990 nan 8.150 nan 0.000 0.419 239 K N 2.368 122.902 120.400 0.223 0.000 2.533 239 K HA 0.733 5.054 4.320 0.002 0.000 0.284 239 K C -2.750 174.026 176.600 0.293 0.000 1.025 239 K CA -1.586 54.816 56.287 0.192 0.000 0.900 239 K CB 1.319 33.882 32.500 0.105 0.000 1.519 239 K HN -0.083 nan 8.250 nan 0.000 0.432 240 P HA -0.196 nan 4.420 nan 0.000 0.218 240 P C 1.000 178.448 177.300 0.246 0.000 1.148 240 P CA 1.425 64.644 63.100 0.198 0.000 0.822 240 P CB 0.168 31.926 31.700 0.095 0.000 0.784 241 E N -1.372 118.945 120.200 0.194 0.000 2.333 241 E HA -0.196 4.155 4.350 0.002 0.000 0.198 241 E C 1.590 178.302 176.600 0.186 0.000 1.007 241 E CA 0.431 56.919 56.400 0.148 0.000 0.845 241 E CB -0.894 28.866 29.700 0.101 0.000 0.766 241 E HN 0.087 nan 8.360 nan 0.000 0.507 242 F N -0.088 119.939 119.950 0.128 0.000 2.250 242 F HA -0.177 4.350 4.527 0.001 0.000 0.301 242 F C 1.774 177.589 175.800 0.025 0.000 1.077 242 F CA 0.976 59.016 58.000 0.068 0.000 1.348 242 F CB -0.301 38.752 39.000 0.088 0.000 1.040 242 F HN -0.052 nan 8.300 nan 0.000 0.509 243 V N 0.351 120.312 119.914 0.077 0.000 2.407 243 V HA -0.297 3.824 4.120 0.002 0.000 0.248 243 V C 2.056 178.088 176.094 -0.104 0.000 1.055 243 V CA 2.319 64.600 62.300 -0.031 0.000 1.049 243 V CB -0.577 31.328 31.823 0.136 0.000 0.662 243 V HN 0.307 nan 8.190 nan 0.000 0.455 244 D N -0.357 120.009 120.400 -0.057 0.000 2.183 244 D HA -0.046 4.595 4.640 0.002 0.000 0.203 244 D C 2.084 178.303 176.300 -0.135 0.000 0.969 244 D CA 1.038 54.997 54.000 -0.069 0.000 0.842 244 D CB 0.050 40.830 40.800 -0.032 0.000 0.957 244 D HN 0.405 nan 8.370 nan 0.000 0.484 245 I N 0.999 121.452 120.570 -0.196 0.000 2.286 245 I HA -0.228 3.943 4.170 0.002 0.000 0.248 245 I C 2.424 178.386 176.117 -0.259 0.000 1.115 245 I CA 0.703 61.843 61.300 -0.267 0.000 1.392 245 I CB -0.091 37.762 38.000 -0.246 0.000 1.065 245 I HN -0.073 nan 8.210 nan 0.000 0.418 246 I N 0.673 120.999 120.570 -0.406 0.000 2.226 246 I HA -0.326 3.845 4.170 0.002 0.000 0.245 246 I C 2.565 178.622 176.117 -0.100 0.000 1.100 246 I CA 1.466 62.559 61.300 -0.344 0.000 1.374 246 I CB -0.342 37.377 38.000 -0.468 0.000 1.057 246 I HN 0.165 nan 8.210 nan 0.000 0.413 247 K N 1.165 121.518 120.400 -0.079 0.000 2.280 247 K HA -0.123 4.198 4.320 0.002 0.000 0.202 247 K C 1.948 178.499 176.600 -0.082 0.000 1.047 247 K CA 1.138 57.417 56.287 -0.014 0.000 0.942 247 K CB -0.003 32.480 32.500 -0.029 0.000 0.739 247 K HN 0.327 nan 8.250 nan 0.000 0.457 248 A N 0.682 123.449 122.820 -0.089 0.000 2.167 248 A HA -0.039 4.282 4.320 0.002 0.000 0.214 248 A C 1.312 178.779 177.584 -0.196 0.000 1.151 248 A CA 1.155 53.147 52.037 -0.076 0.000 0.735 248 A CB -0.443 18.539 19.000 -0.032 0.000 0.802 248 A HN 0.435 nan 8.150 nan 0.000 0.467 249 T N -0.074 114.286 114.554 -0.323 0.000 3.820 249 T HA 0.397 4.749 4.350 0.002 0.000 0.224 249 T C 0.014 174.122 174.700 -0.986 0.000 0.869 249 T CA -0.080 61.464 62.100 -0.927 0.000 0.932 249 T CB -1.079 67.560 68.868 -0.382 0.000 1.259 249 T HN 0.738 nan 8.240 nan 0.000 0.676 250 Q N 0.000 119.339 119.800 -0.768 0.000 2.315 250 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 250 Q CA 0.000 55.574 55.803 -0.382 0.000 1.022 250 Q CB 0.000 28.359 28.738 -0.631 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481