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 3k35_1_B DATA FIRST_RESID 13 DATA SEQUENCE KGKCGLPEIF DPPEELERKV WELARLVWQS SSVVFHTGAG ISTASGIPDF DATA SEQUENCE RGPHGVWTME ERGLAPKFDT TFESARPTQT HMALVQLERV GLLRFLVSQN DATA SEQUENCE VDGLHVRSGF PRDKLAELHG NMFVEECAKC KTQYVRDTVV GTMGLKATGR DATA SEQUENCE LCTVXXXXXX XACRGELRDT ILDWEDSLPD RDLALADEAS RNADLSITLG DATA SEQUENCE TSLQIRPSGN LPLATKRRGG RLVIVNLQPT KHDRHADLRI HGYVDEVMTR DATA SEQUENCE LMKHLGLEIP AWDGPRVLER ALPPLPRPPT PKL 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.616 176.600 0.027 0.000 0.988 13 K CA 0.000 56.208 56.287 -0.133 0.000 0.838 13 K CB 0.000 32.501 32.500 0.002 0.000 1.064 14 G N 2.357 111.177 108.800 0.033 0.000 2.693 14 G HA2 -0.167 3.795 3.960 0.003 0.000 0.226 14 G HA3 -0.167 3.795 3.960 0.003 0.000 0.226 14 G C -0.977 173.963 174.900 0.067 0.000 1.354 14 G CA 0.029 45.165 45.100 0.060 0.000 0.873 14 G HN 0.836 nan 8.290 nan 0.000 0.562 15 K N -0.050 120.389 120.400 0.065 0.000 2.284 15 K HA 0.510 4.832 4.320 0.003 0.000 0.287 15 K C -0.084 176.570 176.600 0.090 0.000 1.081 15 K CA -0.295 56.028 56.287 0.059 0.000 0.910 15 K CB 0.533 33.052 32.500 0.031 0.000 1.088 15 K HN 0.627 nan 8.250 nan 0.000 0.478 16 C N 1.540 120.903 119.300 0.105 0.000 2.391 16 C HA 0.585 5.047 4.460 0.003 0.000 0.339 16 C C 1.372 176.419 174.990 0.095 0.000 1.205 16 C CA -0.401 58.699 59.018 0.136 0.000 1.937 16 C CB 0.669 28.523 27.740 0.189 0.000 2.341 16 C HN 1.087 nan 8.230 nan 0.000 0.516 17 G N 2.242 111.095 108.800 0.089 0.000 2.198 17 G HA2 -0.228 3.734 3.960 0.003 0.000 0.260 17 G HA3 -0.228 3.734 3.960 0.003 0.000 0.260 17 G C 0.054 174.975 174.900 0.036 0.000 1.025 17 G CA -0.073 45.067 45.100 0.067 0.000 0.769 17 G HN 0.752 nan 8.290 nan 0.000 0.507 18 L N 0.253 121.488 121.223 0.020 0.000 2.529 18 L HA 0.176 4.518 4.340 0.003 0.000 0.287 18 L C -1.249 175.603 176.870 -0.030 0.000 1.241 18 L CA -1.319 53.516 54.840 -0.008 0.000 0.857 18 L CB 0.118 42.165 42.059 -0.021 0.000 1.113 18 L HN -0.002 nan 8.230 nan 0.000 0.504 19 P HA 0.069 nan 4.420 nan 0.000 0.269 19 P C -0.872 176.352 177.300 -0.126 0.000 1.209 19 P CA -0.114 62.952 63.100 -0.057 0.000 0.776 19 P CB 0.498 32.170 31.700 -0.047 0.000 0.876 20 E N 1.548 121.651 120.200 -0.163 0.000 2.349 20 E HA 0.437 4.789 4.350 0.003 0.000 0.262 20 E C -0.185 176.127 176.600 -0.480 0.000 1.088 20 E CA -0.454 55.727 56.400 -0.366 0.000 0.899 20 E CB 0.701 30.129 29.700 -0.453 0.000 1.044 20 E HN 0.345 nan 8.360 nan 0.000 0.420 21 I N 1.609 121.748 120.570 -0.718 0.000 2.608 21 I HA 0.358 4.530 4.170 0.003 0.000 0.295 21 I C -1.130 174.521 176.117 -0.776 0.000 1.049 21 I CA -0.688 60.260 61.300 -0.587 0.000 1.063 21 I CB 1.210 38.816 38.000 -0.658 0.000 1.248 21 I HN 0.367 nan 8.210 nan 0.000 0.424 22 F N 2.848 122.761 119.950 -0.061 0.000 2.539 22 F HA 0.344 4.873 4.527 0.003 0.000 0.328 22 F C -0.279 175.543 175.800 0.037 0.000 1.148 22 F CA -1.029 56.969 58.000 -0.004 0.000 0.940 22 F CB 1.227 40.221 39.000 -0.010 0.000 1.194 22 F HN 0.304 nan 8.300 nan 0.000 0.438 23 D N 5.148 125.683 120.400 0.225 0.000 2.424 23 D HA 0.127 4.769 4.640 0.003 0.000 0.244 23 D C -2.071 174.323 176.300 0.157 0.000 1.134 23 D CA -0.838 53.266 54.000 0.172 0.000 0.881 23 D CB 0.627 41.512 40.800 0.143 0.000 1.191 23 D HN 0.163 nan 8.370 nan 0.000 0.445 24 P HA 0.046 nan 4.420 nan 0.000 0.270 24 P C -1.837 175.517 177.300 0.089 0.000 1.223 24 P CA -1.035 62.121 63.100 0.094 0.000 0.785 24 P CB 0.138 31.881 31.700 0.073 0.000 0.923 25 P HA -0.238 nan 4.420 nan 0.000 0.216 25 P C 1.536 178.887 177.300 0.085 0.000 1.157 25 P CA 2.392 65.538 63.100 0.076 0.000 0.880 25 P CB -0.602 31.134 31.700 0.060 0.000 0.791 26 E N 0.504 120.751 120.200 0.079 0.000 2.152 26 E HA -0.197 4.155 4.350 0.003 0.000 0.192 26 E C 2.005 178.662 176.600 0.095 0.000 0.983 26 E CA 1.295 57.747 56.400 0.087 0.000 0.818 26 E CB -1.232 28.509 29.700 0.069 0.000 0.758 26 E HN 0.440 nan 8.360 nan 0.000 0.467 27 E N -0.806 119.446 120.200 0.086 0.000 2.107 27 E HA -0.091 4.261 4.350 0.003 0.000 0.191 27 E C 2.132 178.788 176.600 0.093 0.000 0.982 27 E CA 0.941 57.392 56.400 0.085 0.000 0.809 27 E CB -0.053 29.694 29.700 0.079 0.000 0.756 27 E HN 0.397 nan 8.360 nan 0.000 0.459 28 L N 1.644 122.925 121.223 0.096 0.000 2.017 28 L HA -0.200 4.142 4.340 0.003 0.000 0.208 28 L C 2.044 178.976 176.870 0.105 0.000 1.073 28 L CA 1.839 56.734 54.840 0.090 0.000 0.745 28 L CB -0.419 41.696 42.059 0.094 0.000 0.894 28 L HN 0.043 nan 8.230 nan 0.000 0.432 29 E N -0.072 120.208 120.200 0.133 0.000 2.058 29 E HA -0.231 4.120 4.350 0.003 0.000 0.194 29 E C 2.344 179.120 176.600 0.294 0.000 0.997 29 E CA 1.321 57.841 56.400 0.201 0.000 0.801 29 E CB -0.281 29.558 29.700 0.232 0.000 0.746 29 E HN 0.544 nan 8.360 nan 0.000 0.450 30 R N 0.700 121.342 120.500 0.235 0.000 2.083 30 R HA -0.099 4.243 4.340 0.003 0.000 0.237 30 R C 2.434 178.852 176.300 0.196 0.000 1.137 30 R CA 1.339 57.573 56.100 0.224 0.000 0.951 30 R CB -0.216 30.162 30.300 0.129 0.000 0.851 30 R HN 0.118 nan 8.270 nan 0.000 0.434 31 K N 0.232 120.710 120.400 0.129 0.000 2.097 31 K HA -0.072 4.250 4.320 0.003 0.000 0.205 31 K C 2.070 178.720 176.600 0.082 0.000 1.050 31 K CA 1.138 57.475 56.287 0.084 0.000 0.938 31 K CB -0.050 32.472 32.500 0.038 0.000 0.718 31 K HN -0.004 nan 8.250 nan 0.000 0.442 32 V N -0.033 119.933 119.914 0.086 0.000 2.407 32 V HA -0.215 3.907 4.120 0.003 0.000 0.248 32 V C 1.707 177.839 176.094 0.064 0.000 1.055 32 V CA 1.553 63.879 62.300 0.043 0.000 1.049 32 V CB -0.506 31.317 31.823 0.000 0.000 0.662 32 V HN 0.421 nan 8.190 nan 0.000 0.455 33 W N 0.128 121.458 121.300 0.050 0.000 2.363 33 W HA -0.148 4.513 4.660 0.003 0.000 0.296 33 W C 2.570 179.069 176.519 -0.033 0.000 1.212 33 W CA 1.310 58.602 57.345 -0.089 0.000 1.260 33 W CB -0.067 29.307 29.460 -0.143 0.000 1.131 33 W HN 0.184 nan 8.180 nan 0.000 0.530 34 E N 0.520 120.848 120.200 0.214 0.000 2.106 34 E HA -0.205 4.147 4.350 0.003 0.000 0.192 34 E C 1.940 178.583 176.600 0.071 0.000 0.984 34 E CA 1.102 57.580 56.400 0.130 0.000 0.806 34 E CB -0.627 29.127 29.700 0.090 0.000 0.750 34 E HN 0.140 nan 8.360 nan 0.000 0.458 35 L N 0.333 121.576 121.223 0.033 0.000 2.017 35 L HA -0.053 4.289 4.340 0.003 0.000 0.208 35 L C 2.175 178.996 176.870 -0.082 0.000 1.073 35 L CA 2.323 57.148 54.840 -0.025 0.000 0.745 35 L CB -1.160 40.877 42.059 -0.036 0.000 0.894 35 L HN 0.165 nan 8.230 nan 0.000 0.432 36 A N -0.571 122.168 122.820 -0.135 0.000 1.908 36 A HA -0.236 4.086 4.320 0.003 0.000 0.218 36 A C 2.446 179.814 177.584 -0.361 0.000 1.181 36 A CA 1.861 53.642 52.037 -0.426 0.000 0.627 36 A CB -0.555 18.107 19.000 -0.564 0.000 0.818 36 A HN 0.505 nan 8.150 nan 0.000 0.445 37 R N -0.753 119.784 120.500 0.062 0.000 2.081 37 R HA -0.033 4.309 4.340 0.003 0.000 0.235 37 R C 2.073 178.484 176.300 0.186 0.000 1.131 37 R CA 1.480 57.761 56.100 0.303 0.000 0.960 37 R CB -0.471 29.983 30.300 0.256 0.000 0.856 37 R HN 0.520 nan 8.270 nan 0.000 0.436 38 L N 0.047 121.316 121.223 0.076 0.000 2.083 38 L HA -0.171 4.171 4.340 0.003 0.000 0.209 38 L C 2.320 179.207 176.870 0.027 0.000 1.083 38 L CA 0.913 55.779 54.840 0.044 0.000 0.752 38 L CB -0.319 41.743 42.059 0.004 0.000 0.899 38 L HN 0.059 nan 8.230 nan 0.000 0.433 39 V N -1.358 118.535 119.914 -0.036 0.000 2.307 39 V HA -0.257 3.864 4.120 0.003 0.000 0.245 39 V C 2.238 178.365 176.094 0.056 0.000 1.045 39 V CA 1.587 63.858 62.300 -0.050 0.000 1.024 39 V CB -0.570 31.160 31.823 -0.154 0.000 0.651 39 V HN 0.517 nan 8.190 nan 0.000 0.449 40 W N 0.354 121.696 121.300 0.068 0.000 2.350 40 W HA -0.149 4.513 4.660 0.003 0.000 0.289 40 W C 2.473 179.020 176.519 0.047 0.000 1.215 40 W CA 1.267 58.649 57.345 0.063 0.000 1.236 40 W CB -0.851 28.653 29.460 0.073 0.000 1.130 40 W HN 0.384 nan 8.180 nan 0.000 0.541 41 Q N -0.623 119.333 119.800 0.259 0.000 2.311 41 Q HA -0.009 4.333 4.340 0.003 0.000 0.203 41 Q C 0.561 176.625 176.000 0.107 0.000 0.954 41 Q CA 0.552 56.449 55.803 0.156 0.000 0.885 41 Q CB 0.062 28.873 28.738 0.122 0.000 0.963 41 Q HN -0.103 nan 8.270 nan 0.000 0.471 42 S N -0.449 115.309 115.700 0.098 0.000 2.489 42 S HA 0.218 4.689 4.470 0.003 0.000 0.291 42 S C 0.500 175.140 174.600 0.066 0.000 1.151 42 S CA -0.621 57.617 58.200 0.063 0.000 1.082 42 S CB 1.855 65.076 63.200 0.036 0.000 1.019 42 S HN 0.081 nan 8.310 nan 0.000 0.492 43 S N 1.673 117.404 115.700 0.053 0.000 2.406 43 S HA 0.069 4.541 4.470 0.003 0.000 0.224 43 S C 0.900 175.531 174.600 0.052 0.000 1.030 43 S CA 0.242 58.473 58.200 0.052 0.000 0.958 43 S CB 0.184 63.408 63.200 0.040 0.000 0.811 43 S HN 0.606 nan 8.310 nan 0.000 0.489 44 S N 1.841 117.567 115.700 0.044 0.000 2.542 44 S HA 0.480 4.952 4.470 0.003 0.000 0.245 44 S C -0.853 173.773 174.600 0.043 0.000 1.325 44 S CA -0.514 57.714 58.200 0.047 0.000 1.176 44 S CB 0.385 63.605 63.200 0.033 0.000 1.045 44 S HN 0.026 nan 8.310 nan 0.000 0.481 45 V N 5.427 125.378 119.914 0.061 0.000 2.383 45 V HA 0.486 4.608 4.120 0.003 0.000 0.275 45 V C -0.097 176.037 176.094 0.066 0.000 1.036 45 V CA -0.525 61.795 62.300 0.033 0.000 0.889 45 V CB 1.495 33.344 31.823 0.044 0.000 0.985 45 V HN 0.624 nan 8.190 nan 0.000 0.459 46 V N 5.966 125.875 119.914 -0.009 0.000 2.417 46 V HA 0.496 4.617 4.120 0.003 0.000 0.291 46 V C -0.409 175.580 176.094 -0.176 0.000 1.024 46 V CA -0.521 61.772 62.300 -0.012 0.000 0.861 46 V CB 1.447 33.262 31.823 -0.014 0.000 0.985 46 V HN 0.632 nan 8.190 nan 0.000 0.436 47 F N 3.334 123.171 119.950 -0.188 0.000 2.397 47 F HA 0.558 5.086 4.527 0.003 0.000 0.331 47 F C 0.702 176.266 175.800 -0.394 0.000 1.090 47 F CA -0.323 57.563 58.000 -0.189 0.000 1.065 47 F CB 1.194 40.100 39.000 -0.156 0.000 1.184 47 F HN 0.452 nan 8.300 nan 0.000 0.499 48 H N 0.951 120.097 119.070 0.127 0.000 2.800 48 H HA 0.289 4.847 4.556 0.003 0.000 0.322 48 H C -0.614 174.750 175.328 0.059 0.000 0.979 48 H CA -0.633 55.450 56.048 0.058 0.000 1.277 48 H CB 1.626 31.408 29.762 0.033 0.000 1.484 48 H HN 0.602 nan 8.280 nan 0.000 0.512 49 T N 0.927 115.549 114.554 0.115 0.000 2.888 49 T HA 0.729 5.080 4.350 0.003 0.000 0.284 49 T C 0.591 175.343 174.700 0.086 0.000 1.017 49 T CA -0.880 61.280 62.100 0.100 0.000 1.022 49 T CB 2.440 71.384 68.868 0.128 0.000 1.013 49 T HN 0.603 nan 8.240 nan 0.000 0.465 50 G N -0.204 108.640 108.800 0.072 0.000 3.105 50 G HA2 0.630 4.592 3.960 0.003 0.000 0.277 50 G HA3 0.630 4.592 3.960 0.003 0.000 0.277 50 G C 0.815 175.760 174.900 0.074 0.000 1.375 50 G CA -0.481 44.669 45.100 0.084 0.000 0.962 50 G HN 0.982 nan 8.290 nan 0.000 0.541 51 A N -0.836 122.054 122.820 0.117 0.000 2.070 51 A HA 0.168 4.490 4.320 0.003 0.000 0.220 51 A C 2.447 180.039 177.584 0.014 0.000 1.159 51 A CA 2.213 54.303 52.037 0.088 0.000 0.656 51 A CB -0.837 18.250 19.000 0.145 0.000 0.800 51 A HN 1.269 nan 8.150 nan 0.000 0.453 52 G N 0.982 109.795 108.800 0.021 0.000 2.462 52 G HA2 -0.198 3.764 3.960 0.003 0.000 0.220 52 G HA3 -0.198 3.764 3.960 0.003 0.000 0.220 52 G C 1.378 176.272 174.900 -0.009 0.000 1.121 52 G CA 1.129 46.229 45.100 -0.000 0.000 0.758 52 G HN 0.942 nan 8.290 nan 0.000 0.559 53 I N -2.216 118.336 120.570 -0.031 0.000 3.444 53 I HA 0.239 4.411 4.170 0.003 0.000 0.287 53 I C 1.447 177.548 176.117 -0.027 0.000 1.302 53 I CA 0.749 61.999 61.300 -0.084 0.000 1.368 53 I CB 0.419 38.281 38.000 -0.229 0.000 1.048 53 I HN -0.050 nan 8.210 nan 0.000 0.487 54 S N 0.328 116.036 115.700 0.013 0.000 2.559 54 S HA 0.032 4.503 4.470 0.003 0.000 0.226 54 S C 1.780 176.354 174.600 -0.044 0.000 1.000 54 S CA 0.564 58.787 58.200 0.038 0.000 0.948 54 S CB 0.175 63.402 63.200 0.044 0.000 0.870 54 S HN 0.695 nan 8.310 nan 0.000 0.497 55 T N 0.874 115.396 114.554 -0.052 0.000 2.821 55 T HA 0.026 4.378 4.350 0.003 0.000 0.267 55 T C 1.865 176.526 174.700 -0.065 0.000 1.046 55 T CA 1.065 63.116 62.100 -0.082 0.000 1.139 55 T CB -0.431 68.406 68.868 -0.052 0.000 0.871 55 T HN 0.303 nan 8.240 nan 0.000 0.454 56 A N 1.766 124.567 122.820 -0.032 0.000 2.216 56 A HA 0.135 4.456 4.320 0.003 0.000 0.214 56 A C 2.467 180.015 177.584 -0.061 0.000 1.160 56 A CA 1.312 53.323 52.037 -0.043 0.000 0.725 56 A CB -0.781 18.202 19.000 -0.029 0.000 0.784 56 A HN 0.707 nan 8.150 nan 0.000 0.472 57 S N -2.406 113.251 115.700 -0.072 0.000 2.575 57 S HA 0.406 4.878 4.470 0.003 0.000 0.215 57 S C 1.289 175.828 174.600 -0.102 0.000 0.966 57 S CA 1.013 59.157 58.200 -0.093 0.000 0.911 57 S CB -0.028 63.098 63.200 -0.123 0.000 0.780 57 S HN 1.756 nan 8.310 nan 0.000 0.514 58 G N 0.905 109.634 108.800 -0.118 0.000 2.179 58 G HA2 -0.161 3.801 3.960 0.003 0.000 0.220 58 G HA3 -0.161 3.801 3.960 0.003 0.000 0.220 58 G C -0.089 174.655 174.900 -0.260 0.000 0.990 58 G CA -0.088 44.926 45.100 -0.144 0.000 0.646 58 G HN 0.553 nan 8.290 nan 0.000 0.517 59 I N 3.363 123.753 120.570 -0.300 0.000 2.315 59 I HA 0.311 4.483 4.170 0.003 0.000 0.291 59 I C -1.682 174.116 176.117 -0.531 0.000 1.006 59 I CA -2.273 58.713 61.300 -0.524 0.000 1.265 59 I CB 1.469 39.295 38.000 -0.290 0.000 1.387 59 I HN -0.076 nan 8.210 nan 0.000 0.475 60 P HA 0.103 nan 4.420 nan 0.000 0.274 60 P C -1.062 175.937 177.300 -0.501 0.000 1.231 60 P CA -0.292 62.492 63.100 -0.528 0.000 0.790 60 P CB 0.816 32.184 31.700 -0.553 0.000 0.951 61 D N 0.831 121.019 120.400 -0.353 0.000 2.403 61 D HA 0.118 4.760 4.640 0.003 0.000 0.278 61 D C 0.654 176.620 176.300 -0.557 0.000 1.230 61 D CA -0.004 53.785 54.000 -0.352 0.000 1.062 61 D CB -0.297 40.436 40.800 -0.112 0.000 1.119 61 D HN 0.239 nan 8.370 nan 0.000 0.557 62 F N -1.675 118.177 119.950 -0.164 0.000 2.453 62 F HA 0.332 4.861 4.527 0.003 0.000 0.284 62 F C 2.199 177.955 175.800 -0.074 0.000 1.065 62 F CA 0.037 57.870 58.000 -0.278 0.000 1.411 62 F CB 0.291 39.087 39.000 -0.341 0.000 1.131 62 F HN 0.006 nan 8.300 nan 0.000 0.582 63 R N -0.215 120.400 120.500 0.191 0.000 2.535 63 R HA 0.264 4.606 4.340 0.003 0.000 0.323 63 R C 0.854 177.219 176.300 0.108 0.000 0.979 63 R CA -0.056 56.161 56.100 0.196 0.000 1.120 63 R CB 0.548 30.978 30.300 0.217 0.000 1.306 63 R HN 0.172 nan 8.270 nan 0.000 0.540 64 G N 1.656 110.492 108.800 0.059 0.000 2.621 64 G HA2 0.115 4.076 3.960 0.003 0.000 0.271 64 G HA3 0.115 4.076 3.960 0.003 0.000 0.271 64 G C -1.604 173.328 174.900 0.052 0.000 1.236 64 G CA -1.039 44.075 45.100 0.024 0.000 0.958 64 G HN -0.180 nan 8.290 nan 0.000 0.512 65 P HA -0.124 nan 4.420 nan 0.000 0.216 65 P C 0.665 178.139 177.300 0.291 0.000 1.150 65 P CA 1.499 64.660 63.100 0.101 0.000 0.843 65 P CB 0.025 31.719 31.700 -0.009 0.000 0.787 66 H N -1.556 117.511 119.070 -0.006 0.000 2.475 66 H HA 0.342 4.900 4.556 0.003 0.000 0.276 66 H C 1.024 176.314 175.328 -0.063 0.000 1.126 66 H CA -0.819 55.215 56.048 -0.023 0.000 1.023 66 H CB 0.356 30.099 29.762 -0.031 0.000 1.669 66 H HN 0.078 nan 8.280 nan 0.000 0.573 67 G N 0.294 109.129 108.800 0.057 0.000 2.569 67 G HA2 0.127 4.089 3.960 0.003 0.000 0.249 67 G HA3 0.127 4.089 3.960 0.003 0.000 0.249 67 G C 1.228 176.088 174.900 -0.067 0.000 1.216 67 G CA -0.442 44.624 45.100 -0.057 0.000 0.845 67 G HN 0.118 nan 8.290 nan 0.000 0.568 68 V N 0.454 120.219 119.914 -0.249 0.000 2.250 68 V HA -0.269 3.853 4.120 0.003 0.000 0.250 68 V C 2.330 178.478 176.094 0.091 0.000 1.060 68 V CA 2.206 64.375 62.300 -0.218 0.000 1.030 68 V CB -0.947 30.535 31.823 -0.569 0.000 0.643 68 V HN 0.848 nan 8.190 nan 0.000 0.445 69 W N -0.025 121.399 121.300 0.207 0.000 2.409 69 W HA -0.137 4.525 4.660 0.003 0.000 0.299 69 W C 2.681 179.275 176.519 0.125 0.000 1.203 69 W CA 0.837 58.300 57.345 0.196 0.000 1.298 69 W CB -0.846 28.755 29.460 0.236 0.000 1.127 69 W HN 0.164 nan 8.180 nan 0.000 0.528 70 T N 0.828 115.571 114.554 0.315 0.000 2.720 70 T HA -0.248 4.103 4.350 0.003 0.000 0.268 70 T C 1.784 176.573 174.700 0.148 0.000 1.037 70 T CA 1.410 63.628 62.100 0.198 0.000 1.144 70 T CB -0.346 68.613 68.868 0.152 0.000 0.864 70 T HN -0.058 nan 8.240 nan 0.000 0.444 71 M N 1.245 120.920 119.600 0.126 0.000 2.254 71 M HA -0.017 4.465 4.480 0.003 0.000 0.265 71 M C 2.494 178.852 176.300 0.097 0.000 1.066 71 M CA 1.030 56.373 55.300 0.072 0.000 1.123 71 M CB -1.206 31.411 32.600 0.028 0.000 1.388 71 M HN 0.228 nan 8.290 nan 0.000 0.425 72 E N 0.197 120.496 120.200 0.164 0.000 2.077 72 E HA -0.170 4.182 4.350 0.003 0.000 0.193 72 E C 1.930 178.601 176.600 0.119 0.000 0.989 72 E CA 1.083 57.582 56.400 0.165 0.000 0.800 72 E CB -0.510 29.349 29.700 0.265 0.000 0.746 72 E HN 0.636 nan 8.360 nan 0.000 0.452 73 E N -0.034 120.242 120.200 0.126 0.000 2.171 73 E HA -0.180 4.172 4.350 0.003 0.000 0.197 73 E C 2.206 178.842 176.600 0.060 0.000 0.997 73 E CA 0.922 57.373 56.400 0.085 0.000 0.810 73 E CB -0.189 29.567 29.700 0.094 0.000 0.738 73 E HN 0.268 nan 8.360 nan 0.000 0.467 74 R N -0.600 119.936 120.500 0.059 0.000 2.299 74 R HA 0.031 4.373 4.340 0.003 0.000 0.197 74 R C 1.267 177.585 176.300 0.029 0.000 0.971 74 R CA 0.505 56.627 56.100 0.037 0.000 1.030 74 R CB 0.316 30.631 30.300 0.025 0.000 0.932 74 R HN 0.214 nan 8.270 nan 0.000 0.477 75 G N 1.188 110.011 108.800 0.039 0.000 2.153 75 G HA2 -0.280 3.682 3.960 0.003 0.000 0.252 75 G HA3 -0.280 3.682 3.960 0.003 0.000 0.252 75 G C 0.101 175.018 174.900 0.027 0.000 0.994 75 G CA 0.320 45.439 45.100 0.033 0.000 0.698 75 G HN 0.184 nan 8.290 nan 0.000 0.521 76 L N -1.077 120.162 121.223 0.026 0.000 2.464 76 L HA 0.952 5.293 4.340 0.003 0.000 0.264 76 L C 0.700 177.588 176.870 0.029 0.000 1.062 76 L CA -0.753 54.093 54.840 0.011 0.000 0.935 76 L CB 1.466 43.511 42.059 -0.023 0.000 1.603 76 L HN 0.348 nan 8.230 nan 0.000 0.528 77 A N -0.141 122.688 122.820 0.015 0.000 2.454 77 A HA 0.825 5.147 4.320 0.003 0.000 0.302 77 A C -2.677 174.918 177.584 0.019 0.000 1.079 77 A CA -1.378 50.681 52.037 0.037 0.000 0.731 77 A CB 1.211 20.237 19.000 0.042 0.000 1.299 77 A HN 0.353 nan 8.150 nan 0.000 0.413 78 P HA 0.381 nan 4.420 nan 0.000 0.274 78 P C -1.034 176.297 177.300 0.053 0.000 1.237 78 P CA -0.224 62.876 63.100 0.000 0.000 0.793 78 P CB 0.811 32.489 31.700 -0.036 0.000 0.977 79 K N 1.302 121.695 120.400 -0.012 0.000 2.323 79 K HA 0.497 4.819 4.320 0.003 0.000 0.259 79 K C -1.523 175.048 176.600 -0.049 0.000 0.947 79 K CA -0.437 55.873 56.287 0.037 0.000 0.819 79 K CB 0.349 32.850 32.500 0.002 0.000 1.109 79 K HN 0.132 nan 8.250 nan 0.000 0.429 80 F N 2.693 122.575 119.950 -0.114 0.000 2.408 80 F HA 0.272 4.801 4.527 0.003 0.000 0.344 80 F C 0.673 176.402 175.800 -0.118 0.000 1.112 80 F CA -0.470 57.438 58.000 -0.155 0.000 1.096 80 F CB 1.657 40.528 39.000 -0.216 0.000 1.129 80 F HN 0.618 nan 8.300 nan 0.000 0.486 81 D N 1.187 121.583 120.400 -0.006 0.000 2.342 81 D HA 0.056 4.698 4.640 0.003 0.000 0.221 81 D C 0.491 176.786 176.300 -0.008 0.000 1.101 81 D CA 0.520 54.513 54.000 -0.012 0.000 0.837 81 D CB 0.742 41.517 40.800 -0.042 0.000 0.938 81 D HN 0.482 nan 8.370 nan 0.000 0.508 82 T N -0.438 114.122 114.554 0.011 0.000 2.830 82 T HA 0.261 4.613 4.350 0.003 0.000 0.322 82 T C -0.844 173.843 174.700 -0.022 0.000 1.501 82 T CA -0.581 61.514 62.100 -0.007 0.000 1.036 82 T CB 1.609 70.458 68.868 -0.031 0.000 1.379 82 T HN -0.007 nan 8.240 nan 0.000 0.493 83 T N 0.964 115.493 114.554 -0.042 0.000 2.874 83 T HA 0.485 4.837 4.350 0.003 0.000 0.281 83 T C 1.135 175.805 174.700 -0.050 0.000 0.994 83 T CA -0.508 61.536 62.100 -0.093 0.000 1.015 83 T CB 0.416 69.277 68.868 -0.013 0.000 1.028 83 T HN 0.434 nan 8.240 nan 0.000 0.523 84 F N 0.533 120.540 119.950 0.095 0.000 2.202 84 F HA 0.035 4.564 4.527 0.004 0.000 0.301 84 F C 2.493 178.478 175.800 0.308 0.000 1.082 84 F CA 1.269 59.380 58.000 0.185 0.000 1.313 84 F CB -0.752 38.319 39.000 0.118 0.000 1.024 84 F HN 0.614 nan 8.300 nan 0.000 0.495 85 E N -0.341 120.103 120.200 0.406 0.000 2.072 85 E HA -0.124 4.228 4.350 0.003 0.000 0.191 85 E C 2.205 178.955 176.600 0.250 0.000 0.985 85 E CA 1.537 58.167 56.400 0.383 0.000 0.801 85 E CB -0.328 29.524 29.700 0.253 0.000 0.750 85 E HN 0.133 nan 8.360 nan 0.000 0.452 86 S N 0.217 116.014 115.700 0.163 0.000 2.528 86 S HA 0.227 4.699 4.470 0.003 0.000 0.219 86 S C 0.694 175.349 174.600 0.092 0.000 0.985 86 S CA 0.148 58.421 58.200 0.121 0.000 0.914 86 S CB 0.211 63.457 63.200 0.076 0.000 0.776 86 S HN 0.334 nan 8.310 nan 0.000 0.526 87 A N 3.081 125.944 122.820 0.072 0.000 2.540 87 A HA 0.284 4.606 4.320 0.003 0.000 0.239 87 A C 0.647 178.154 177.584 -0.128 0.000 1.061 87 A CA -0.157 51.867 52.037 -0.021 0.000 0.758 87 A CB 0.017 19.014 19.000 -0.004 0.000 0.991 87 A HN 0.590 nan 8.150 nan 0.000 0.502 88 R N 2.355 122.725 120.500 -0.217 0.000 2.589 88 R HA 0.616 4.958 4.340 0.003 0.000 0.293 88 R C -3.131 172.794 176.300 -0.626 0.000 0.963 88 R CA -1.921 53.896 56.100 -0.472 0.000 0.905 88 R CB 0.755 30.931 30.300 -0.207 0.000 1.144 88 R HN 0.331 nan 8.270 nan 0.000 0.459 89 P HA -0.035 nan 4.420 nan 0.000 0.265 89 P C -0.244 176.818 177.300 -0.396 0.000 1.193 89 P CA 0.232 62.813 63.100 -0.865 0.000 0.765 89 P CB 0.762 31.877 31.700 -0.975 0.000 0.823 90 T N -0.271 114.228 114.554 -0.091 0.000 2.788 90 T HA 0.077 4.428 4.350 0.003 0.000 0.287 90 T C 1.290 175.997 174.700 0.011 0.000 1.007 90 T CA -0.357 61.754 62.100 0.019 0.000 1.005 90 T CB 0.357 69.288 68.868 0.106 0.000 1.012 90 T HN 0.382 nan 8.240 nan 0.000 0.530 91 Q N 0.115 119.907 119.800 -0.013 0.000 2.133 91 Q HA -0.148 4.193 4.340 0.003 0.000 0.208 91 Q C 2.502 178.482 176.000 -0.032 0.000 0.991 91 Q CA 2.194 57.984 55.803 -0.021 0.000 0.867 91 Q CB -0.827 27.893 28.738 -0.030 0.000 0.911 91 Q HN 0.814 nan 8.270 nan 0.000 0.417 92 T N -0.106 114.419 114.554 -0.049 0.000 2.746 92 T HA -0.171 4.181 4.350 0.003 0.000 0.267 92 T C 1.347 175.958 174.700 -0.148 0.000 1.039 92 T CA 1.693 63.725 62.100 -0.113 0.000 1.142 92 T CB -0.319 68.464 68.868 -0.142 0.000 0.866 92 T HN 0.411 nan 8.240 nan 0.000 0.444 93 H N 0.491 119.494 119.070 -0.113 0.000 2.319 93 H HA 0.011 4.569 4.556 0.003 0.000 0.299 93 H C 2.265 177.557 175.328 -0.059 0.000 1.092 93 H CA 1.413 57.400 56.048 -0.102 0.000 1.302 93 H CB -0.130 29.510 29.762 -0.202 0.000 1.373 93 H HN 0.162 nan 8.280 nan 0.000 0.497 94 M N -0.148 119.485 119.600 0.056 0.000 2.254 94 M HA 0.060 4.542 4.480 0.003 0.000 0.265 94 M C 2.514 178.821 176.300 0.011 0.000 1.066 94 M CA 0.989 56.315 55.300 0.043 0.000 1.123 94 M CB -0.951 31.671 32.600 0.037 0.000 1.388 94 M HN 0.359 nan 8.290 nan 0.000 0.425 95 A N 0.437 123.236 122.820 -0.035 0.000 1.933 95 A HA -0.094 4.227 4.320 0.003 0.000 0.218 95 A C 2.313 179.830 177.584 -0.110 0.000 1.175 95 A CA 1.192 53.184 52.037 -0.075 0.000 0.628 95 A CB -0.852 18.085 19.000 -0.105 0.000 0.814 95 A HN 0.457 nan 8.150 nan 0.000 0.444 96 L N -0.590 120.545 121.223 -0.145 0.000 2.093 96 L HA -0.150 4.192 4.340 0.003 0.000 0.208 96 L C 2.505 179.420 176.870 0.075 0.000 1.085 96 L CA 0.873 55.602 54.840 -0.184 0.000 0.755 96 L CB -0.557 41.335 42.059 -0.277 0.000 0.904 96 L HN 0.238 nan 8.230 nan 0.000 0.435 97 V N -0.335 119.664 119.914 0.142 0.000 2.287 97 V HA -0.335 3.787 4.120 0.003 0.000 0.248 97 V C 2.485 178.581 176.094 0.003 0.000 1.053 97 V CA 2.058 64.434 62.300 0.128 0.000 1.027 97 V CB -0.453 31.442 31.823 0.119 0.000 0.646 97 V HN 0.448 nan 8.190 nan 0.000 0.447 98 Q N -0.244 119.555 119.800 -0.002 0.000 2.119 98 Q HA -0.107 4.235 4.340 0.003 0.000 0.201 98 Q C 2.015 178.000 176.000 -0.025 0.000 0.972 98 Q CA 1.671 57.464 55.803 -0.017 0.000 0.847 98 Q CB -0.417 28.314 28.738 -0.011 0.000 0.903 98 Q HN 0.617 nan 8.270 nan 0.000 0.433 99 L N 0.463 121.665 121.223 -0.036 0.000 2.083 99 L HA -0.174 4.168 4.340 0.003 0.000 0.209 99 L C 2.566 179.433 176.870 -0.006 0.000 1.083 99 L CA 1.500 56.327 54.840 -0.022 0.000 0.752 99 L CB -0.494 41.524 42.059 -0.068 0.000 0.899 99 L HN 0.354 nan 8.230 nan 0.000 0.433 100 E N 0.808 120.990 120.200 -0.029 0.000 2.072 100 E HA -0.201 4.151 4.350 0.003 0.000 0.191 100 E C 2.264 178.800 176.600 -0.107 0.000 0.985 100 E CA 1.237 57.581 56.400 -0.094 0.000 0.801 100 E CB 0.053 29.554 29.700 -0.332 0.000 0.750 100 E HN 0.405 nan 8.360 nan 0.000 0.452 101 R N 0.148 120.587 120.500 -0.101 0.000 2.120 101 R HA -0.109 4.233 4.340 0.003 0.000 0.234 101 R C 2.339 178.617 176.300 -0.038 0.000 1.123 101 R CA 1.562 57.614 56.100 -0.079 0.000 0.975 101 R CB -0.247 30.016 30.300 -0.061 0.000 0.866 101 R HN 0.204 nan 8.270 nan 0.000 0.446 102 V N -3.335 116.571 119.914 -0.014 0.000 3.647 102 V HA 0.405 4.527 4.120 0.003 0.000 0.279 102 V C 0.989 177.098 176.094 0.025 0.000 1.314 102 V CA 0.542 62.850 62.300 0.012 0.000 1.125 102 V CB 0.191 32.032 31.823 0.030 0.000 0.907 102 V HN 0.423 nan 8.190 nan 0.000 0.434 103 G N 0.870 109.679 108.800 0.016 0.000 2.132 103 G HA2 -0.239 3.723 3.960 0.003 0.000 0.234 103 G HA3 -0.239 3.723 3.960 0.003 0.000 0.234 103 G C 0.350 175.285 174.900 0.059 0.000 0.989 103 G CA 0.461 45.580 45.100 0.031 0.000 0.676 103 G HN 0.539 nan 8.290 nan 0.000 0.522 104 L N -0.653 120.611 121.223 0.069 0.000 2.592 104 L HA 0.495 4.837 4.340 0.003 0.000 0.227 104 L C 1.027 177.980 176.870 0.137 0.000 1.127 104 L CA 0.228 55.127 54.840 0.097 0.000 0.884 104 L CB 0.441 42.554 42.059 0.090 0.000 1.065 104 L HN 0.361 nan 8.230 nan 0.000 0.457 105 L N -0.615 120.686 121.223 0.130 0.000 2.376 105 L HA 0.341 4.683 4.340 0.003 0.000 0.275 105 L C 0.749 177.714 176.870 0.158 0.000 0.987 105 L CA -0.499 54.458 54.840 0.196 0.000 0.828 105 L CB 1.643 43.814 42.059 0.187 0.000 1.249 105 L HN -0.136 nan 8.230 nan 0.000 0.409 106 R N 4.068 124.676 120.500 0.180 0.000 2.090 106 R HA 0.275 4.617 4.340 0.003 0.000 0.219 106 R C -0.751 175.721 176.300 0.286 0.000 1.100 106 R CA 1.287 57.496 56.100 0.183 0.000 0.991 106 R CB 0.129 30.521 30.300 0.152 0.000 0.893 106 R HN 0.530 nan 8.270 nan 0.000 0.443 107 F N -1.038 118.969 119.950 0.094 0.000 2.654 107 F HA 0.446 4.975 4.527 0.003 0.000 0.308 107 F C -1.925 173.889 175.800 0.024 0.000 1.108 107 F CA -1.381 56.662 58.000 0.071 0.000 0.957 107 F CB 1.583 40.589 39.000 0.009 0.000 1.309 107 F HN -0.150 nan 8.300 nan 0.000 0.446 108 L N 5.408 126.365 121.223 -0.443 0.000 2.349 108 L HA 0.765 5.107 4.340 0.003 0.000 0.278 108 L C -1.725 174.905 176.870 -0.399 0.000 0.996 108 L CA -0.679 53.888 54.840 -0.456 0.000 0.825 108 L CB 1.585 43.086 42.059 -0.930 0.000 1.243 108 L HN 0.334 nan 8.230 nan 0.000 0.412 109 V N 4.010 123.795 119.914 -0.215 0.000 2.347 109 V HA 0.651 4.773 4.120 0.003 0.000 0.280 109 V C 0.026 176.067 176.094 -0.088 0.000 1.021 109 V CA -0.342 61.915 62.300 -0.072 0.000 0.847 109 V CB 1.233 33.083 31.823 0.044 0.000 0.990 109 V HN 0.842 nan 8.190 nan 0.000 0.444 110 S N 3.041 118.686 115.700 -0.093 0.000 2.521 110 S HA 0.411 4.882 4.470 0.003 0.000 0.295 110 S C 0.383 174.921 174.600 -0.103 0.000 1.098 110 S CA -0.556 57.619 58.200 -0.043 0.000 0.999 110 S CB 2.040 65.276 63.200 0.061 0.000 1.034 110 S HN 0.779 nan 8.310 nan 0.000 0.483 111 Q N 1.880 121.606 119.800 -0.122 0.000 2.425 111 Q HA 0.171 4.513 4.340 0.003 0.000 0.204 111 Q C -0.321 175.654 176.000 -0.042 0.000 0.933 111 Q CA 0.163 55.779 55.803 -0.312 0.000 0.939 111 Q CB 0.145 28.770 28.738 -0.187 0.000 1.044 111 Q HN 0.528 nan 8.270 nan 0.000 0.513 112 N N 0.620 119.349 118.700 0.048 0.000 2.497 112 N HA -0.013 4.729 4.740 0.003 0.000 0.271 112 N C 0.576 176.148 175.510 0.105 0.000 1.142 112 N CA 0.028 53.146 53.050 0.113 0.000 0.965 112 N CB 1.628 40.170 38.487 0.091 0.000 1.077 112 N HN -0.006 nan 8.380 nan 0.000 0.462 113 V N -1.148 118.839 119.914 0.121 0.000 3.649 113 V HA 0.050 4.172 4.120 0.003 0.000 0.275 113 V C 0.862 176.967 176.094 0.018 0.000 1.281 113 V CA 0.275 62.612 62.300 0.062 0.000 1.143 113 V CB -0.537 31.305 31.823 0.031 0.000 0.892 113 V HN 0.493 nan 8.190 nan 0.000 0.441 114 D N 1.199 121.652 120.400 0.089 0.000 2.378 114 D HA 0.117 4.759 4.640 0.003 0.000 0.227 114 D C 1.787 178.211 176.300 0.206 0.000 1.012 114 D CA 0.859 54.959 54.000 0.168 0.000 0.905 114 D CB -0.500 40.480 40.800 0.299 0.000 0.895 114 D HN 0.814 nan 8.370 nan 0.000 0.532 115 G N 0.043 108.919 108.800 0.127 0.000 2.166 115 G HA2 -0.357 3.605 3.960 0.003 0.000 0.260 115 G HA3 -0.357 3.605 3.960 0.003 0.000 0.260 115 G C 0.910 175.729 174.900 -0.135 0.000 0.986 115 G CA 0.715 45.847 45.100 0.053 0.000 0.683 115 G HN 0.457 nan 8.290 nan 0.000 0.527 116 L N -0.860 120.260 121.223 -0.170 0.000 2.179 116 L HA 0.080 4.422 4.340 0.003 0.000 0.208 116 L C 2.675 179.383 176.870 -0.270 0.000 1.096 116 L CA 0.971 55.583 54.840 -0.380 0.000 0.779 116 L CB -0.436 41.188 42.059 -0.725 0.000 0.922 116 L HN 0.235 nan 8.230 nan 0.000 0.443 117 H N -0.277 118.769 119.070 -0.041 0.000 2.290 117 H HA -0.144 4.413 4.556 0.003 0.000 0.298 117 H C 2.445 177.776 175.328 0.006 0.000 1.087 117 H CA 1.763 57.799 56.048 -0.020 0.000 1.291 117 H CB -0.333 29.342 29.762 -0.144 0.000 1.369 117 H HN 0.091 nan 8.280 nan 0.000 0.492 118 V N 1.111 121.093 119.914 0.113 0.000 2.255 118 V HA -0.278 3.844 4.120 0.003 0.000 0.247 118 V C 2.581 178.706 176.094 0.052 0.000 1.051 118 V CA 1.987 64.334 62.300 0.078 0.000 1.018 118 V CB -0.417 31.427 31.823 0.035 0.000 0.641 118 V HN 0.322 nan 8.190 nan 0.000 0.445 119 R N 0.806 121.287 120.500 -0.031 0.000 2.127 119 R HA -0.140 4.202 4.340 0.003 0.000 0.238 119 R C 2.465 178.922 176.300 0.262 0.000 1.134 119 R CA 1.545 57.668 56.100 0.039 0.000 0.975 119 R CB -0.534 29.709 30.300 -0.095 0.000 0.865 119 R HN 0.707 nan 8.270 nan 0.000 0.447 120 S N -0.754 114.998 115.700 0.086 0.000 2.507 120 S HA -0.001 4.471 4.470 0.003 0.000 0.235 120 S C 1.443 176.214 174.600 0.285 0.000 0.988 120 S CA 0.779 59.057 58.200 0.129 0.000 0.944 120 S CB 0.210 63.403 63.200 -0.012 0.000 0.762 120 S HN 0.531 nan 8.310 nan 0.000 0.526 121 G N 0.102 109.033 108.800 0.218 0.000 2.134 121 G HA2 -0.225 3.737 3.960 0.003 0.000 0.209 121 G HA3 -0.225 3.737 3.960 0.003 0.000 0.209 121 G C -0.207 174.759 174.900 0.109 0.000 0.993 121 G CA -0.127 45.059 45.100 0.144 0.000 0.669 121 G HN 0.579 nan 8.290 nan 0.000 0.519 122 F N 3.325 123.288 119.950 0.021 0.000 2.484 122 F HA 0.534 5.063 4.527 0.003 0.000 0.360 122 F C -1.446 174.325 175.800 -0.048 0.000 1.101 122 F CA -2.023 55.961 58.000 -0.026 0.000 1.251 122 F CB 0.929 39.903 39.000 -0.044 0.000 1.132 122 F HN -0.006 nan 8.300 nan 0.000 0.570 123 P HA 0.101 nan 4.420 nan 0.000 0.276 123 P C -0.157 177.141 177.300 -0.005 0.000 1.264 123 P CA 0.031 63.012 63.100 -0.198 0.000 0.769 123 P CB 0.718 32.226 31.700 -0.320 0.000 0.840 124 R N 2.461 122.986 120.500 0.041 0.000 2.211 124 R HA -0.151 4.190 4.340 0.003 0.000 0.240 124 R C 1.352 177.670 176.300 0.031 0.000 1.144 124 R CA 1.739 57.874 56.100 0.059 0.000 0.992 124 R CB -0.369 29.955 30.300 0.040 0.000 0.869 124 R HN 0.580 nan 8.270 nan 0.000 0.462 125 D N 0.219 120.626 120.400 0.011 0.000 2.363 125 D HA -0.102 4.540 4.640 0.003 0.000 0.220 125 D C 0.711 177.040 176.300 0.049 0.000 0.994 125 D CA 0.758 54.781 54.000 0.039 0.000 0.890 125 D CB 0.051 40.871 40.800 0.033 0.000 0.906 125 D HN 0.110 nan 8.370 nan 0.000 0.530 126 K N -0.386 119.978 120.400 -0.060 0.000 2.514 126 K HA 0.246 4.568 4.320 0.003 0.000 0.207 126 K C -0.573 175.556 176.600 -0.785 0.000 1.035 126 K CA -0.466 55.662 56.287 -0.265 0.000 1.113 126 K CB 0.802 33.243 32.500 -0.097 0.000 0.846 126 K HN 0.023 nan 8.250 nan 0.000 0.491 127 L N 0.551 121.448 121.223 -0.544 0.000 2.409 127 L HA 0.531 4.872 4.340 0.003 0.000 0.272 127 L C -1.504 175.218 176.870 -0.247 0.000 0.980 127 L CA -0.633 53.915 54.840 -0.487 0.000 0.826 127 L CB 1.691 43.646 42.059 -0.173 0.000 1.268 127 L HN 0.005 nan 8.230 nan 0.000 0.407 128 A N 4.372 127.108 122.820 -0.139 0.000 2.271 128 A HA 0.669 4.991 4.320 0.003 0.000 0.317 128 A C -0.574 177.013 177.584 0.004 0.000 1.245 128 A CA -0.499 51.595 52.037 0.095 0.000 0.857 128 A CB 0.333 19.510 19.000 0.294 0.000 1.175 128 A HN 0.716 nan 8.150 nan 0.000 0.512 129 E N 3.894 124.104 120.200 0.017 0.000 2.167 129 E HA 0.226 4.577 4.350 0.003 0.000 0.247 129 E C 0.138 176.746 176.600 0.014 0.000 0.961 129 E CA -0.286 56.117 56.400 0.006 0.000 0.797 129 E CB 0.811 30.530 29.700 0.031 0.000 1.182 129 E HN 0.711 nan 8.360 nan 0.000 0.437 130 L N 0.753 121.950 121.223 -0.045 0.000 2.275 130 L HA -0.120 4.222 4.340 0.003 0.000 0.215 130 L C 1.426 178.384 176.870 0.146 0.000 1.119 130 L CA 1.221 56.056 54.840 -0.008 0.000 0.790 130 L CB -0.332 41.670 42.059 -0.094 0.000 0.919 130 L HN 0.559 nan 8.230 nan 0.000 0.443 131 H N -1.294 117.785 119.070 0.017 0.000 2.755 131 H HA 0.355 4.912 4.556 0.003 0.000 0.273 131 H C 0.991 176.318 175.328 -0.002 0.000 1.055 131 H CA -0.053 55.990 56.048 -0.009 0.000 1.191 131 H CB 0.795 30.538 29.762 -0.033 0.000 1.536 131 H HN 0.332 nan 8.280 nan 0.000 0.529 132 G N 1.409 110.279 108.800 0.117 0.000 2.549 132 G HA2 -0.221 3.740 3.960 0.003 0.000 0.404 132 G HA3 -0.221 3.740 3.960 0.003 0.000 0.404 132 G C -1.430 173.510 174.900 0.068 0.000 1.292 132 G CA -0.610 44.535 45.100 0.076 0.000 0.935 132 G HN 0.328 nan 8.290 nan 0.000 0.512 133 N N -0.153 118.582 118.700 0.059 0.000 2.519 133 N HA 0.329 5.071 4.740 0.003 0.000 0.291 133 N C 1.482 177.026 175.510 0.056 0.000 1.107 133 N CA -0.745 52.352 53.050 0.078 0.000 0.904 133 N CB 1.274 39.826 38.487 0.108 0.000 1.500 133 N HN 0.407 nan 8.380 nan 0.000 0.510 134 M N 2.230 121.819 119.600 -0.018 0.000 2.255 134 M HA -0.095 4.387 4.480 0.003 0.000 0.259 134 M C 0.616 176.778 176.300 -0.230 0.000 1.071 134 M CA 1.509 56.671 55.300 -0.230 0.000 1.074 134 M CB -0.720 31.523 32.600 -0.594 0.000 1.384 134 M HN 0.514 nan 8.290 nan 0.000 0.415 135 F N -1.283 118.635 119.950 -0.054 0.000 2.727 135 F HA 0.131 4.660 4.527 0.003 0.000 0.302 135 F C 0.708 176.522 175.800 0.024 0.000 1.097 135 F CA -0.298 57.698 58.000 -0.006 0.000 1.330 135 F CB 0.332 39.341 39.000 0.015 0.000 1.084 135 F HN -0.322 nan 8.300 nan 0.000 0.578 136 V N 2.313 122.332 119.914 0.176 0.000 2.357 136 V HA 0.207 4.329 4.120 0.003 0.000 0.284 136 V C -0.159 176.002 176.094 0.112 0.000 1.018 136 V CA -0.887 61.501 62.300 0.147 0.000 0.841 136 V CB 1.048 32.944 31.823 0.123 0.000 0.991 136 V HN 0.183 nan 8.190 nan 0.000 0.437 137 E N 3.788 124.071 120.200 0.138 0.000 2.202 137 E HA 0.711 5.063 4.350 0.003 0.000 0.272 137 E C -0.825 175.885 176.600 0.183 0.000 0.951 137 E CA -0.863 55.607 56.400 0.117 0.000 0.813 137 E CB 2.725 32.463 29.700 0.063 0.000 1.151 137 E HN 0.629 nan 8.360 nan 0.000 0.398 138 E N 1.625 121.906 120.200 0.135 0.000 2.222 138 E HA 0.246 4.598 4.350 0.003 0.000 0.267 138 E C -1.287 175.395 176.600 0.136 0.000 0.884 138 E CA -0.992 55.496 56.400 0.148 0.000 0.764 138 E CB 1.857 31.613 29.700 0.093 0.000 1.169 138 E HN 0.675 nan 8.360 nan 0.000 0.413 139 C N 4.116 123.521 119.300 0.176 0.000 2.648 139 C HA 0.339 4.801 4.460 0.003 0.000 0.415 139 C C 1.700 176.738 174.990 0.079 0.000 1.366 139 C CA 0.336 59.432 59.018 0.130 0.000 1.756 139 C CB -0.825 27.013 27.740 0.164 0.000 2.549 139 C HN 0.874 nan 8.230 nan 0.000 0.597 140 A N 4.621 127.475 122.820 0.056 0.000 1.969 140 A HA 0.051 4.373 4.320 0.003 0.000 0.218 140 A C 2.168 179.776 177.584 0.039 0.000 1.169 140 A CA 2.257 54.319 52.037 0.042 0.000 0.635 140 A CB -0.546 18.472 19.000 0.030 0.000 0.810 140 A HN 1.091 nan 8.150 nan 0.000 0.445 141 K N -0.612 119.813 120.400 0.042 0.000 2.020 141 K HA -0.067 4.255 4.320 0.003 0.000 0.206 141 K C 2.143 178.766 176.600 0.039 0.000 1.038 141 K CA 1.590 57.899 56.287 0.037 0.000 0.947 141 K CB -1.673 30.848 32.500 0.035 0.000 0.744 141 K HN 1.126 nan 8.250 nan 0.000 0.442 142 C N -1.315 118.014 119.300 0.048 0.000 2.912 142 C HA 0.542 5.003 4.460 0.003 0.000 0.274 142 C C 1.151 176.165 174.990 0.040 0.000 1.248 142 C CA 0.302 59.345 59.018 0.042 0.000 1.694 142 C CB -0.607 27.160 27.740 0.046 0.000 2.024 142 C HN 0.685 nan 8.230 nan 0.000 0.605 143 K N 0.238 120.670 120.400 0.052 0.000 3.446 143 K HA -0.135 4.186 4.320 0.003 0.000 0.312 143 K C -0.052 176.571 176.600 0.039 0.000 1.329 143 K CA 1.087 57.402 56.287 0.048 0.000 0.935 143 K CB -2.357 30.164 32.500 0.035 0.000 1.281 143 K HN 0.677 nan 8.250 nan 0.000 0.457 144 T N 2.126 116.702 114.554 0.036 0.000 2.888 144 T HA 0.100 4.452 4.350 0.003 0.000 0.301 144 T C 0.267 174.941 174.700 -0.044 0.000 1.001 144 T CA -0.018 62.058 62.100 -0.041 0.000 1.147 144 T CB 0.834 69.653 68.868 -0.083 0.000 0.931 144 T HN 0.091 nan 8.240 nan 0.000 0.541 145 Q N 1.619 121.340 119.800 -0.131 0.000 2.235 145 Q HA 0.421 4.763 4.340 0.003 0.000 0.256 145 Q C -1.286 174.584 176.000 -0.216 0.000 0.951 145 Q CA -0.684 55.095 55.803 -0.040 0.000 0.890 145 Q CB 1.435 30.177 28.738 0.007 0.000 1.279 145 Q HN 0.623 nan 8.270 nan 0.000 0.444 146 Y N 0.006 120.330 120.300 0.039 0.000 2.331 146 Y HA 0.307 4.859 4.550 0.002 0.000 0.334 146 Y C -0.359 175.577 175.900 0.060 0.000 0.960 146 Y CA -0.948 57.178 58.100 0.043 0.000 1.130 146 Y CB 1.440 39.923 38.460 0.038 0.000 1.164 146 Y HN 0.276 nan 8.280 nan 0.000 0.458 147 V N 5.695 125.706 119.914 0.163 0.000 2.353 147 V HA 0.411 4.533 4.120 0.003 0.000 0.264 147 V C 0.134 176.331 176.094 0.172 0.000 1.049 147 V CA -0.825 61.563 62.300 0.148 0.000 0.896 147 V CB 0.033 31.907 31.823 0.084 0.000 1.025 147 V HN 0.612 nan 8.190 nan 0.000 0.475 148 R N 3.023 123.655 120.500 0.221 0.000 2.596 148 R HA 0.310 4.652 4.340 0.003 0.000 0.267 148 R C 0.843 177.311 176.300 0.279 0.000 1.026 148 R CA -0.802 55.425 56.100 0.212 0.000 1.087 148 R CB 0.928 31.331 30.300 0.171 0.000 1.132 148 R HN 0.795 nan 8.270 nan 0.000 0.531 149 D N -1.355 119.175 120.400 0.217 0.000 2.347 149 D HA -0.069 4.573 4.640 0.003 0.000 0.213 149 D C 0.218 176.736 176.300 0.363 0.000 0.985 149 D CA 0.355 54.492 54.000 0.229 0.000 0.879 149 D CB 0.106 40.983 40.800 0.128 0.000 0.919 149 D HN 0.500 nan 8.370 nan 0.000 0.526 150 T N -2.184 112.551 114.554 0.301 0.000 2.916 150 T HA 0.545 4.897 4.350 0.003 0.000 0.292 150 T C 0.242 174.857 174.700 -0.143 0.000 1.064 150 T CA -0.718 61.476 62.100 0.157 0.000 1.011 150 T CB 1.986 70.888 68.868 0.058 0.000 1.152 150 T HN 0.132 nan 8.240 nan 0.000 0.510 151 V N 1.057 120.655 119.914 -0.525 0.000 2.673 151 V HA 0.453 4.575 4.120 0.003 0.000 0.303 151 V C 0.888 176.802 176.094 -0.300 0.000 1.046 151 V CA -0.816 61.059 62.300 -0.707 0.000 1.126 151 V CB -0.446 31.001 31.823 -0.627 0.000 0.934 151 V HN 1.067 nan 8.190 nan 0.000 0.487 152 V N 3.030 122.807 119.914 -0.230 0.000 2.637 152 V HA 0.550 4.672 4.120 0.003 0.000 0.296 152 V C 1.367 177.391 176.094 -0.117 0.000 1.046 152 V CA 0.525 62.756 62.300 -0.115 0.000 1.066 152 V CB 0.478 32.265 31.823 -0.060 0.000 0.968 152 V HN 1.211 nan 8.190 nan 0.000 0.483 153 G N 3.605 112.357 108.800 -0.080 0.000 2.882 153 G HA2 0.264 4.225 3.960 0.003 0.000 0.206 153 G HA3 0.264 4.225 3.960 0.003 0.000 0.206 153 G C 0.590 175.459 174.900 -0.052 0.000 1.155 153 G CA 0.634 45.693 45.100 -0.068 0.000 0.800 153 G HN 1.244 nan 8.290 nan 0.000 0.524 154 T N -2.498 112.026 114.554 -0.051 0.000 2.906 154 T HA 0.759 5.111 4.350 0.003 0.000 0.295 154 T C -0.557 174.124 174.700 -0.031 0.000 1.061 154 T CA -0.950 61.132 62.100 -0.031 0.000 1.000 154 T CB 2.411 71.268 68.868 -0.018 0.000 1.103 154 T HN -0.033 nan 8.240 nan 0.000 0.486 155 M N 0.905 120.498 119.600 -0.011 0.000 2.572 155 M HA 0.656 5.138 4.480 0.003 0.000 0.299 155 M C 0.792 177.101 176.300 0.016 0.000 1.205 155 M CA -0.592 54.707 55.300 -0.003 0.000 0.876 155 M CB 2.302 34.906 32.600 0.006 0.000 1.728 155 M HN 1.243 nan 8.290 nan 0.000 0.458 156 G N 1.199 110.010 108.800 0.018 0.000 2.130 156 G HA2 -0.198 3.764 3.960 0.003 0.000 0.216 156 G HA3 -0.198 3.764 3.960 0.003 0.000 0.216 156 G C 0.131 175.046 174.900 0.024 0.000 0.999 156 G CA -0.113 45.004 45.100 0.028 0.000 0.686 156 G HN 0.895 nan 8.290 nan 0.000 0.515 157 L N -3.412 117.822 121.223 0.018 0.000 3.608 157 L HA -0.160 4.181 4.340 0.003 0.000 0.422 157 L C 1.149 178.029 176.870 0.017 0.000 1.260 157 L CA 1.313 56.164 54.840 0.019 0.000 0.889 157 L CB -2.484 39.589 42.059 0.024 0.000 1.821 157 L HN 1.152 nan 8.230 nan 0.000 0.884 158 K N 0.370 120.777 120.400 0.013 0.000 2.090 158 K HA 0.878 5.200 4.320 0.003 0.000 0.249 158 K C 0.690 177.293 176.600 0.004 0.000 0.995 158 K CA 0.120 56.413 56.287 0.010 0.000 0.914 158 K CB 0.898 33.403 32.500 0.008 0.000 1.057 158 K HN 0.551 nan 8.250 nan 0.000 0.462 159 A N 1.039 123.860 122.820 0.002 0.000 2.488 159 A HA 0.372 4.694 4.320 0.003 0.000 0.249 159 A C 1.318 178.895 177.584 -0.011 0.000 1.083 159 A CA 0.606 52.641 52.037 -0.004 0.000 0.768 159 A CB -0.509 18.489 19.000 -0.004 0.000 1.017 159 A HN 1.245 nan 8.150 nan 0.000 0.496 160 T N -0.435 114.108 114.554 -0.019 0.000 3.065 160 T HA 0.423 4.775 4.350 0.003 0.000 0.252 160 T C 1.402 176.084 174.700 -0.030 0.000 1.099 160 T CA 1.081 63.165 62.100 -0.026 0.000 1.063 160 T CB 0.168 69.016 68.868 -0.034 0.000 0.948 160 T HN 2.276 nan 8.240 nan 0.000 0.506 161 G N 1.631 110.413 108.800 -0.030 0.000 2.349 161 G HA2 -0.210 3.752 3.960 0.003 0.000 0.213 161 G HA3 -0.210 3.752 3.960 0.003 0.000 0.213 161 G C 0.287 175.162 174.900 -0.043 0.000 1.044 161 G CA -0.340 44.742 45.100 -0.031 0.000 0.633 161 G HN 0.658 nan 8.290 nan 0.000 0.506 162 R N 0.249 120.712 120.500 -0.062 0.000 2.615 162 R HA 0.717 5.059 4.340 0.003 0.000 0.270 162 R C 0.203 176.445 176.300 -0.098 0.000 1.081 162 R CA -0.130 55.916 56.100 -0.090 0.000 1.154 162 R CB 0.627 30.846 30.300 -0.134 0.000 1.063 162 R HN 0.307 nan 8.270 nan 0.000 0.519 163 L N 0.426 121.585 121.223 -0.107 0.000 2.319 163 L HA 0.410 4.752 4.340 0.003 0.000 0.267 163 L C -0.239 176.553 176.870 -0.130 0.000 1.011 163 L CA -1.114 53.675 54.840 -0.086 0.000 0.818 163 L CB 1.967 43.998 42.059 -0.047 0.000 1.316 163 L HN 0.661 nan 8.230 nan 0.000 0.432 164 C N 1.035 120.295 119.300 -0.067 0.000 2.629 164 C HA 0.236 4.698 4.460 0.003 0.000 0.410 164 C C 1.666 176.685 174.990 0.048 0.000 1.339 164 C CA 0.002 59.018 59.018 -0.003 0.000 1.810 164 C CB -0.130 27.677 27.740 0.111 0.000 2.549 164 C HN 0.946 nan 8.230 nan 0.000 0.589 165 T N 3.031 117.653 114.554 0.112 0.000 3.069 165 T HA 0.141 4.493 4.350 0.003 0.000 0.252 165 T C 0.663 175.439 174.700 0.127 0.000 1.053 165 T CA 0.473 62.635 62.100 0.103 0.000 0.964 165 T CB -0.712 68.215 68.868 0.098 0.000 1.005 165 T HN 0.943 nan 8.240 nan 0.000 0.532 175 C N 2.094 121.417 119.300 0.040 0.000 2.466 175 C HA 0.091 4.553 4.460 0.003 0.000 0.278 175 C C 1.916 176.925 174.990 0.032 0.000 1.288 175 C CA 1.634 60.677 59.018 0.041 0.000 1.722 175 C CB -1.194 26.581 27.740 0.060 0.000 2.017 175 C HN 1.037 nan 8.230 nan 0.000 0.488 176 R N -0.420 120.097 120.500 0.029 0.000 3.989 176 R HA -0.173 4.168 4.340 0.003 0.000 0.335 176 R C 0.723 177.030 176.300 0.012 0.000 1.223 176 R CA 0.334 56.442 56.100 0.014 0.000 0.962 176 R CB -2.258 28.048 30.300 0.010 0.000 1.393 176 R HN 0.728 nan 8.270 nan 0.000 0.554 177 G N 1.128 109.943 108.800 0.025 0.000 2.614 177 G HA2 0.054 4.016 3.960 0.003 0.000 0.239 177 G HA3 0.054 4.016 3.960 0.003 0.000 0.239 177 G C -0.245 174.663 174.900 0.013 0.000 1.240 177 G CA -0.385 44.730 45.100 0.026 0.000 0.842 177 G HN 0.301 nan 8.290 nan 0.000 0.584 178 E N 0.980 121.188 120.200 0.013 0.000 2.105 178 E HA 0.181 4.533 4.350 0.003 0.000 0.285 178 E C 0.172 176.775 176.600 0.004 0.000 1.055 178 E CA -0.455 55.946 56.400 0.001 0.000 0.843 178 E CB 0.256 29.958 29.700 0.004 0.000 1.067 178 E HN 0.276 nan 8.360 nan 0.000 0.398 179 L N 5.171 126.382 121.223 -0.021 0.000 2.410 179 L HA 0.294 4.635 4.340 0.003 0.000 0.273 179 L C 0.627 177.494 176.870 -0.006 0.000 1.152 179 L CA 0.245 55.074 54.840 -0.019 0.000 0.855 179 L CB 0.433 42.434 42.059 -0.097 0.000 1.129 179 L HN 0.543 nan 8.230 nan 0.000 0.463 180 R N 0.931 121.441 120.500 0.018 0.000 2.807 180 R HA 0.286 4.628 4.340 0.003 0.000 0.276 180 R C -0.839 175.475 176.300 0.024 0.000 0.979 180 R CA -0.929 55.182 56.100 0.017 0.000 0.928 180 R CB 2.143 32.457 30.300 0.023 0.000 1.191 180 R HN 0.729 nan 8.270 nan 0.000 0.471 181 D N -0.712 119.695 120.400 0.013 0.000 2.369 181 D HA -0.021 4.620 4.640 0.003 0.000 0.241 181 D C 0.586 176.900 176.300 0.024 0.000 1.271 181 D CA -0.260 53.747 54.000 0.012 0.000 0.942 181 D CB 0.635 41.430 40.800 -0.009 0.000 1.129 181 D HN 0.554 nan 8.370 nan 0.000 0.476 182 T N -2.620 111.950 114.554 0.026 0.000 3.129 182 T HA 0.228 4.580 4.350 0.003 0.000 0.267 182 T C 0.496 175.214 174.700 0.028 0.000 1.018 182 T CA -0.595 61.527 62.100 0.036 0.000 0.903 182 T CB -0.145 68.754 68.868 0.052 0.000 1.067 182 T HN 0.288 nan 8.240 nan 0.000 0.549 183 I N 3.193 123.769 120.570 0.011 0.000 2.379 183 I HA 0.276 4.447 4.170 0.003 0.000 0.290 183 I C 0.543 176.660 176.117 -0.001 0.000 1.063 183 I CA -1.225 60.077 61.300 0.003 0.000 1.351 183 I CB 0.176 38.167 38.000 -0.015 0.000 1.410 183 I HN 0.285 nan 8.210 nan 0.000 0.505 184 L N 5.554 126.770 121.223 -0.011 0.000 2.455 184 L HA 0.108 4.449 4.340 0.003 0.000 0.272 184 L C 0.681 177.503 176.870 -0.080 0.000 1.174 184 L CA 0.102 54.918 54.840 -0.041 0.000 0.869 184 L CB 0.298 42.315 42.059 -0.069 0.000 1.130 184 L HN 0.529 nan 8.230 nan 0.000 0.474 185 D N 1.524 121.902 120.400 -0.037 0.000 2.432 185 D HA 0.064 4.706 4.640 0.003 0.000 0.258 185 D C 0.652 176.928 176.300 -0.040 0.000 1.146 185 D CA -0.349 53.639 54.000 -0.020 0.000 1.015 185 D CB 0.848 41.699 40.800 0.086 0.000 1.107 185 D HN 0.317 nan 8.370 nan 0.000 0.529 186 W N 0.215 121.506 121.300 -0.015 0.000 2.305 186 W HA -0.165 4.496 4.660 0.002 0.000 0.308 186 W C 2.041 178.537 176.519 -0.037 0.000 1.226 186 W CA 0.786 58.108 57.345 -0.039 0.000 1.253 186 W CB -0.021 29.413 29.460 -0.044 0.000 1.146 186 W HN 0.427 nan 8.180 nan 0.000 0.507 187 E N -0.352 119.971 120.200 0.204 0.000 2.371 187 E HA -0.034 4.318 4.350 0.003 0.000 0.194 187 E C -0.085 176.554 176.600 0.065 0.000 1.012 187 E CA 0.712 57.182 56.400 0.117 0.000 0.860 187 E CB -0.510 29.246 29.700 0.093 0.000 0.811 187 E HN 0.275 nan 8.360 nan 0.000 0.502 188 D N 1.069 121.495 120.400 0.043 0.000 2.345 188 D HA 0.064 4.706 4.640 0.003 0.000 0.247 188 D C 0.032 176.339 176.300 0.012 0.000 1.108 188 D CA 0.131 54.145 54.000 0.022 0.000 0.894 188 D CB 1.410 42.217 40.800 0.012 0.000 1.203 188 D HN -0.171 nan 8.370 nan 0.000 0.430 189 S N 1.209 116.922 115.700 0.021 0.000 2.592 189 S HA 0.224 4.696 4.470 0.003 0.000 0.271 189 S C 0.067 174.686 174.600 0.031 0.000 1.326 189 S CA -0.770 57.444 58.200 0.025 0.000 1.024 189 S CB 0.418 63.635 63.200 0.027 0.000 0.921 189 S HN 0.192 nan 8.310 nan 0.000 0.527 190 L N 5.070 126.318 121.223 0.043 0.000 2.467 190 L HA 0.305 4.647 4.340 0.003 0.000 0.270 190 L C -1.704 175.200 176.870 0.056 0.000 1.205 190 L CA -1.097 53.782 54.840 0.066 0.000 0.828 190 L CB -0.281 41.830 42.059 0.088 0.000 1.101 190 L HN 0.518 nan 8.230 nan 0.000 0.479 191 P HA 0.037 nan 4.420 nan 0.000 0.267 191 P C -0.522 176.807 177.300 0.048 0.000 1.209 191 P CA -0.107 63.025 63.100 0.052 0.000 0.763 191 P CB 0.709 32.444 31.700 0.058 0.000 0.816 192 D N 2.557 122.980 120.400 0.039 0.000 2.097 192 D HA -0.133 4.509 4.640 0.003 0.000 0.197 192 D C 2.023 178.341 176.300 0.030 0.000 0.984 192 D CA 1.165 55.184 54.000 0.031 0.000 0.826 192 D CB -0.199 40.616 40.800 0.025 0.000 0.973 192 D HN 0.298 nan 8.370 nan 0.000 0.460 193 R N 0.662 121.181 120.500 0.033 0.000 2.080 193 R HA -0.137 4.205 4.340 0.003 0.000 0.236 193 R C 1.497 177.825 176.300 0.046 0.000 1.137 193 R CA 1.518 57.638 56.100 0.034 0.000 0.943 193 R CB -0.583 29.740 30.300 0.038 0.000 0.846 193 R HN 0.183 nan 8.270 nan 0.000 0.431 194 D N 0.541 120.978 120.400 0.062 0.000 2.104 194 D HA -0.195 4.447 4.640 0.003 0.000 0.194 194 D C 1.803 178.147 176.300 0.074 0.000 0.994 194 D CA 0.973 55.025 54.000 0.086 0.000 0.830 194 D CB -0.292 40.559 40.800 0.085 0.000 0.959 194 D HN 0.077 nan 8.370 nan 0.000 0.452 195 L N 0.485 121.740 121.223 0.054 0.000 2.042 195 L HA -0.096 4.246 4.340 0.003 0.000 0.210 195 L C 2.004 178.881 176.870 0.011 0.000 1.076 195 L CA 1.781 56.646 54.840 0.041 0.000 0.749 195 L CB -0.768 41.316 42.059 0.042 0.000 0.893 195 L HN 0.027 nan 8.230 nan 0.000 0.432 196 A N -0.830 121.991 122.820 0.003 0.000 1.930 196 A HA -0.128 4.194 4.320 0.003 0.000 0.217 196 A C 2.253 179.797 177.584 -0.067 0.000 1.175 196 A CA 1.771 53.794 52.037 -0.023 0.000 0.627 196 A CB -0.761 18.231 19.000 -0.013 0.000 0.815 196 A HN 0.487 nan 8.150 nan 0.000 0.443 197 L N -0.802 120.380 121.223 -0.068 0.000 2.027 197 L HA -0.181 4.161 4.340 0.003 0.000 0.206 197 L C 3.114 179.746 176.870 -0.396 0.000 1.074 197 L CA 1.128 55.858 54.840 -0.184 0.000 0.745 197 L CB -0.527 41.506 42.059 -0.043 0.000 0.898 197 L HN 0.425 nan 8.230 nan 0.000 0.433 198 A N -0.596 122.107 122.820 -0.194 0.000 1.933 198 A HA -0.274 4.048 4.320 0.003 0.000 0.218 198 A C 2.122 179.637 177.584 -0.116 0.000 1.175 198 A CA 1.955 53.912 52.037 -0.134 0.000 0.628 198 A CB -0.619 18.429 19.000 0.081 0.000 0.814 198 A HN 0.492 nan 8.150 nan 0.000 0.444 199 D N -0.502 119.850 120.400 -0.079 0.000 2.097 199 D HA -0.208 4.434 4.640 0.003 0.000 0.195 199 D C 1.929 178.175 176.300 -0.090 0.000 0.989 199 D CA 1.607 55.574 54.000 -0.056 0.000 0.827 199 D CB -0.167 40.611 40.800 -0.037 0.000 0.966 199 D HN 0.676 nan 8.370 nan 0.000 0.456 200 E N 0.135 120.255 120.200 -0.134 0.000 2.077 200 E HA -0.158 4.194 4.350 0.003 0.000 0.193 200 E C 2.050 178.546 176.600 -0.174 0.000 0.989 200 E CA 1.058 57.375 56.400 -0.138 0.000 0.800 200 E CB -0.103 29.512 29.700 -0.143 0.000 0.746 200 E HN 0.249 nan 8.360 nan 0.000 0.452 201 A N 0.645 123.280 122.820 -0.308 0.000 1.877 201 A HA -0.153 4.169 4.320 0.003 0.000 0.216 201 A C 2.389 179.904 177.584 -0.115 0.000 1.186 201 A CA 1.853 53.712 52.037 -0.297 0.000 0.620 201 A CB -0.580 18.025 19.000 -0.657 0.000 0.822 201 A HN 0.315 nan 8.150 nan 0.000 0.443 202 S N -0.035 115.625 115.700 -0.067 0.000 2.368 202 S HA -0.178 4.294 4.470 0.003 0.000 0.224 202 S C 2.037 176.638 174.600 0.002 0.000 1.029 202 S CA 1.460 59.683 58.200 0.037 0.000 0.988 202 S CB -0.388 62.883 63.200 0.119 0.000 0.838 202 S HN 0.833 nan 8.310 nan 0.000 0.462 203 R N 1.452 121.934 120.500 -0.030 0.000 2.189 203 R HA 0.170 4.512 4.340 0.003 0.000 0.218 203 R C 1.091 177.373 176.300 -0.030 0.000 1.074 203 R CA 1.125 57.205 56.100 -0.033 0.000 0.991 203 R CB -0.342 29.935 30.300 -0.039 0.000 0.883 203 R HN 0.249 nan 8.270 nan 0.000 0.457 204 N N 1.006 119.686 118.700 -0.034 0.000 2.280 204 N HA 0.112 4.853 4.740 0.003 0.000 0.192 204 N C -0.151 175.351 175.510 -0.012 0.000 1.109 204 N CA 0.435 53.469 53.050 -0.026 0.000 0.855 204 N CB 0.840 39.306 38.487 -0.035 0.000 0.974 204 N HN 0.264 nan 8.380 nan 0.000 0.482 205 A N 1.650 124.466 122.820 -0.006 0.000 2.477 205 A HA 0.043 4.365 4.320 0.003 0.000 0.246 205 A C 0.834 178.419 177.584 0.003 0.000 1.078 205 A CA -0.148 51.893 52.037 0.007 0.000 0.770 205 A CB 0.239 19.254 19.000 0.024 0.000 1.011 205 A HN 0.210 nan 8.150 nan 0.000 0.494 206 D N 0.746 121.149 120.400 0.006 0.000 2.349 206 D HA 0.191 4.833 4.640 0.003 0.000 0.215 206 D C -0.055 176.242 176.300 -0.006 0.000 1.016 206 D CA 0.187 54.188 54.000 0.003 0.000 0.870 206 D CB 0.029 40.835 40.800 0.011 0.000 0.917 206 D HN 0.262 nan 8.370 nan 0.000 0.524 207 L N -0.162 121.053 121.223 -0.014 0.000 2.543 207 L HA 0.504 4.846 4.340 0.003 0.000 0.265 207 L C -1.609 175.225 176.870 -0.061 0.000 0.945 207 L CA -0.454 54.359 54.840 -0.044 0.000 0.869 207 L CB 2.380 44.402 42.059 -0.061 0.000 1.294 207 L HN -0.212 nan 8.230 nan 0.000 0.405 208 S N 5.395 121.065 115.700 -0.051 0.000 2.454 208 S HA 0.768 5.240 4.470 0.003 0.000 0.306 208 S C -0.579 173.958 174.600 -0.106 0.000 1.100 208 S CA -0.320 57.876 58.200 -0.007 0.000 1.087 208 S CB 0.957 64.221 63.200 0.106 0.000 1.019 208 S HN 0.485 nan 8.310 nan 0.000 0.480 209 I N 3.082 123.511 120.570 -0.235 0.000 2.389 209 I HA 0.334 4.506 4.170 0.003 0.000 0.288 209 I C 0.415 176.495 176.117 -0.063 0.000 0.999 209 I CA -0.488 60.631 61.300 -0.301 0.000 1.129 209 I CB 2.035 39.589 38.000 -0.743 0.000 1.288 209 I HN 0.552 nan 8.210 nan 0.000 0.444 210 T N 5.506 120.066 114.554 0.010 0.000 2.867 210 T HA 0.769 5.121 4.350 0.003 0.000 0.282 210 T C -0.625 174.123 174.700 0.079 0.000 1.000 210 T CA -0.660 61.492 62.100 0.086 0.000 1.042 210 T CB 1.119 70.008 68.868 0.035 0.000 0.973 210 T HN 0.397 nan 8.240 nan 0.000 0.465 211 L N 2.752 124.042 121.223 0.111 0.000 2.406 211 L HA 0.592 4.934 4.340 0.003 0.000 0.272 211 L C 1.076 177.976 176.870 0.049 0.000 0.980 211 L CA -0.947 53.943 54.840 0.082 0.000 0.831 211 L CB 1.720 43.848 42.059 0.115 0.000 1.253 211 L HN 1.137 nan 8.230 nan 0.000 0.406 212 G N 1.559 110.373 108.800 0.024 0.000 2.356 212 G HA2 -0.265 3.697 3.960 0.003 0.000 0.296 212 G HA3 -0.265 3.697 3.960 0.003 0.000 0.296 212 G C 0.120 175.043 174.900 0.039 0.000 1.022 212 G CA 1.023 46.134 45.100 0.017 0.000 0.961 212 G HN 0.664 nan 8.290 nan 0.000 0.510 213 T N -1.775 112.805 114.554 0.043 0.000 2.893 213 T HA 0.637 4.989 4.350 0.003 0.000 0.293 213 T C 1.394 176.116 174.700 0.036 0.000 1.027 213 T CA 0.615 62.748 62.100 0.055 0.000 0.988 213 T CB 1.389 70.297 68.868 0.067 0.000 1.043 213 T HN 0.927 nan 8.240 nan 0.000 0.461 214 S N 3.700 119.425 115.700 0.041 0.000 2.558 214 S HA 0.156 4.628 4.470 0.003 0.000 0.217 214 S C 1.278 175.867 174.600 -0.020 0.000 0.975 214 S CA 0.094 58.303 58.200 0.016 0.000 0.912 214 S CB -0.917 62.304 63.200 0.035 0.000 0.776 214 S HN 0.924 nan 8.310 nan 0.000 0.526 215 L N -0.351 120.870 121.223 -0.003 0.000 4.040 215 L HA -0.266 4.076 4.340 0.003 0.000 0.410 215 L C 1.177 177.995 176.870 -0.087 0.000 1.187 215 L CA 0.848 55.667 54.840 -0.035 0.000 0.956 215 L CB -2.250 39.773 42.059 -0.060 0.000 2.022 215 L HN 0.447 nan 8.230 nan 0.000 0.897 216 Q N -0.255 119.530 119.800 -0.025 0.000 2.384 216 Q HA 0.222 4.564 4.340 0.003 0.000 0.207 216 Q C 0.601 176.614 176.000 0.022 0.000 0.904 216 Q CA 0.187 55.980 55.803 -0.018 0.000 0.933 216 Q CB 0.851 29.600 28.738 0.018 0.000 1.077 216 Q HN 0.430 nan 8.270 nan 0.000 0.522 217 I N 1.569 122.165 120.570 0.042 0.000 2.353 217 I HA 0.254 4.425 4.170 0.003 0.000 0.293 217 I C 0.182 176.343 176.117 0.074 0.000 0.992 217 I CA -0.596 60.735 61.300 0.051 0.000 1.268 217 I CB 1.176 39.203 38.000 0.046 0.000 1.387 217 I HN -0.037 nan 8.210 nan 0.000 0.478 218 R N 9.073 129.611 120.500 0.063 0.000 2.349 218 R HA 0.470 4.811 4.340 0.003 0.000 0.299 218 R C -1.848 174.493 176.300 0.068 0.000 1.027 218 R CA -0.939 55.202 56.100 0.068 0.000 0.958 218 R CB 0.797 31.131 30.300 0.056 0.000 1.047 218 R HN 0.354 nan 8.270 nan 0.000 0.468 219 P HA 0.128 nan 4.420 nan 0.000 0.252 219 P C 0.176 177.523 177.300 0.079 0.000 1.218 219 P CA 0.181 63.321 63.100 0.068 0.000 0.807 219 P CB 0.523 32.255 31.700 0.052 0.000 1.072 220 S N 1.223 116.990 115.700 0.112 0.000 2.378 220 S HA -0.177 4.295 4.470 0.003 0.000 0.229 220 S C 2.262 176.907 174.600 0.075 0.000 1.052 220 S CA 1.902 60.160 58.200 0.097 0.000 1.084 220 S CB -1.634 61.636 63.200 0.116 0.000 0.950 220 S HN 0.397 nan 8.310 nan 0.000 0.440 221 G N 1.678 110.532 108.800 0.090 0.000 2.559 221 G HA2 -0.130 3.832 3.960 0.003 0.000 0.216 221 G HA3 -0.130 3.832 3.960 0.003 0.000 0.216 221 G C 1.162 176.153 174.900 0.152 0.000 1.126 221 G CA 0.444 45.605 45.100 0.102 0.000 0.778 221 G HN 0.434 nan 8.290 nan 0.000 0.543 222 N N -0.017 118.735 118.700 0.087 0.000 2.325 222 N HA 0.126 4.868 4.740 0.003 0.000 0.182 222 N C 2.117 177.568 175.510 -0.098 0.000 1.088 222 N CA -0.035 53.008 53.050 -0.012 0.000 0.879 222 N CB 0.131 38.613 38.487 -0.008 0.000 0.983 222 N HN 0.265 nan 8.380 nan 0.000 0.471 223 L N 1.109 122.292 121.223 -0.067 0.000 2.042 223 L HA -0.111 4.231 4.340 0.003 0.000 0.210 223 L C -0.600 176.161 176.870 -0.182 0.000 1.076 223 L CA 1.489 56.292 54.840 -0.062 0.000 0.749 223 L CB -1.566 40.537 42.059 0.073 0.000 0.893 223 L HN 0.055 nan 8.230 nan 0.000 0.432 224 P HA -0.165 nan 4.420 nan 0.000 0.219 224 P C 1.868 179.030 177.300 -0.231 0.000 1.146 224 P CA 1.280 64.098 63.100 -0.469 0.000 0.808 224 P CB 0.072 31.472 31.700 -0.501 0.000 0.779 225 L N -1.223 119.849 121.223 -0.251 0.000 2.141 225 L HA -0.111 4.231 4.340 0.003 0.000 0.209 225 L C 2.428 179.186 176.870 -0.186 0.000 1.094 225 L CA 1.099 55.776 54.840 -0.272 0.000 0.763 225 L CB -1.019 40.779 42.059 -0.434 0.000 0.908 225 L HN -0.048 nan 8.230 nan 0.000 0.437 226 A N -0.204 122.533 122.820 -0.138 0.000 1.948 226 A HA -0.255 4.067 4.320 0.003 0.000 0.220 226 A C 2.344 179.886 177.584 -0.070 0.000 1.177 226 A CA 2.498 54.480 52.037 -0.091 0.000 0.636 226 A CB -0.943 18.021 19.000 -0.059 0.000 0.815 226 A HN 0.408 nan 8.150 nan 0.000 0.449 227 T N -0.496 114.023 114.554 -0.059 0.000 2.720 227 T HA -0.146 4.205 4.350 0.003 0.000 0.268 227 T C 2.038 176.710 174.700 -0.048 0.000 1.037 227 T CA 1.847 63.924 62.100 -0.038 0.000 1.144 227 T CB -0.172 68.683 68.868 -0.023 0.000 0.864 227 T HN 0.447 nan 8.240 nan 0.000 0.444 228 K N 1.198 121.555 120.400 -0.071 0.000 2.148 228 K HA 0.025 4.346 4.320 0.003 0.000 0.204 228 K C 2.595 179.157 176.600 -0.064 0.000 1.050 228 K CA 0.645 56.893 56.287 -0.065 0.000 0.942 228 K CB -0.297 32.151 32.500 -0.086 0.000 0.724 228 K HN -0.006 nan 8.250 nan 0.000 0.446 229 R N 0.307 120.758 120.500 -0.081 0.000 2.139 229 R HA 0.019 4.361 4.340 0.003 0.000 0.243 229 R C 1.626 177.900 176.300 -0.043 0.000 1.145 229 R CA 1.675 57.735 56.100 -0.067 0.000 0.976 229 R CB -0.701 29.554 30.300 -0.073 0.000 0.866 229 R HN 0.323 nan 8.270 nan 0.000 0.449 230 R N -0.617 119.861 120.500 -0.037 0.000 2.480 230 R HA 0.239 4.581 4.340 0.003 0.000 0.277 230 R C 1.234 177.523 176.300 -0.018 0.000 1.008 230 R CA 0.605 56.689 56.100 -0.026 0.000 1.090 230 R CB 0.494 30.779 30.300 -0.024 0.000 1.234 230 R HN 0.533 nan 8.270 nan 0.000 0.549 231 G N 0.670 109.459 108.800 -0.019 0.000 2.148 231 G HA2 -0.269 3.692 3.960 0.003 0.000 0.254 231 G HA3 -0.269 3.692 3.960 0.003 0.000 0.254 231 G C 0.535 175.430 174.900 -0.009 0.000 0.981 231 G CA 0.099 45.193 45.100 -0.011 0.000 0.670 231 G HN 0.575 nan 8.290 nan 0.000 0.528 232 G N -0.857 107.934 108.800 -0.014 0.000 2.621 232 G HA2 0.556 4.518 3.960 0.003 0.000 0.271 232 G HA3 0.556 4.518 3.960 0.003 0.000 0.271 232 G C 0.191 175.083 174.900 -0.014 0.000 1.236 232 G CA -0.593 44.499 45.100 -0.012 0.000 0.958 232 G HN 0.379 nan 8.290 nan 0.000 0.512 233 R N -0.991 119.500 120.500 -0.015 0.000 2.604 233 R HA 0.501 4.843 4.340 0.003 0.000 0.287 233 R C -1.304 174.977 176.300 -0.031 0.000 0.970 233 R CA -0.887 55.203 56.100 -0.018 0.000 0.946 233 R CB 1.737 32.028 30.300 -0.014 0.000 1.127 233 R HN 0.316 nan 8.270 nan 0.000 0.473 234 L N 1.846 123.051 121.223 -0.030 0.000 2.349 234 L HA 0.426 4.768 4.340 0.003 0.000 0.278 234 L C -1.192 175.652 176.870 -0.042 0.000 0.996 234 L CA -0.669 54.147 54.840 -0.040 0.000 0.825 234 L CB 2.024 44.065 42.059 -0.030 0.000 1.243 234 L HN 0.292 nan 8.230 nan 0.000 0.412 235 V N 6.315 126.189 119.914 -0.066 0.000 2.513 235 V HA 0.547 4.669 4.120 0.003 0.000 0.299 235 V C -0.065 175.991 176.094 -0.062 0.000 1.035 235 V CA -0.466 61.793 62.300 -0.069 0.000 0.889 235 V CB 1.835 33.605 31.823 -0.089 0.000 0.988 235 V HN 0.611 nan 8.190 nan 0.000 0.440 236 I N 4.326 124.859 120.570 -0.061 0.000 2.418 236 I HA 0.457 4.628 4.170 0.003 0.000 0.287 236 I C -0.906 175.158 176.117 -0.088 0.000 1.008 236 I CA -0.711 60.558 61.300 -0.052 0.000 1.104 236 I CB 2.096 40.078 38.000 -0.029 0.000 1.264 236 I HN 0.280 nan 8.210 nan 0.000 0.438 237 V N 5.565 125.445 119.914 -0.057 0.000 2.334 237 V HA 0.533 4.655 4.120 0.003 0.000 0.281 237 V C -0.510 175.558 176.094 -0.044 0.000 1.016 237 V CA -0.486 61.775 62.300 -0.066 0.000 0.832 237 V CB 1.262 33.071 31.823 -0.023 0.000 0.999 237 V HN 0.762 nan 8.190 nan 0.000 0.439 238 N N 2.660 121.326 118.700 -0.058 0.000 2.636 238 N HA 0.479 5.221 4.740 0.003 0.000 0.261 238 N C 0.207 175.693 175.510 -0.041 0.000 1.195 238 N CA -0.707 52.323 53.050 -0.034 0.000 0.902 238 N CB 2.039 40.523 38.487 -0.004 0.000 1.627 238 N HN 0.360 nan 8.380 nan 0.000 0.491 239 L N 0.502 121.642 121.223 -0.139 0.000 2.131 239 L HA 0.132 4.474 4.340 0.003 0.000 0.206 239 L C 0.689 177.395 176.870 -0.272 0.000 1.087 239 L CA 0.969 55.632 54.840 -0.296 0.000 0.767 239 L CB -0.114 41.702 42.059 -0.405 0.000 0.917 239 L HN 0.489 nan 8.230 nan 0.000 0.441 240 Q N -0.331 119.374 119.800 -0.158 0.000 2.221 240 Q HA 0.269 4.611 4.340 0.003 0.000 0.242 240 Q C -2.187 173.770 176.000 -0.071 0.000 0.940 240 Q CA -2.126 53.598 55.803 -0.131 0.000 0.896 240 Q CB 0.662 29.352 28.738 -0.079 0.000 1.226 240 Q HN -0.090 nan 8.270 nan 0.000 0.463 241 P HA -0.082 nan 4.420 nan 0.000 0.267 241 P C -0.704 176.587 177.300 -0.016 0.000 1.201 241 P CA 0.313 63.391 63.100 -0.037 0.000 0.775 241 P CB 0.510 32.176 31.700 -0.058 0.000 0.854 242 T N -1.802 112.750 114.554 -0.003 0.000 2.926 242 T HA 0.358 4.710 4.350 0.003 0.000 0.289 242 T C 1.050 175.708 174.700 -0.069 0.000 1.054 242 T CA -0.804 61.277 62.100 -0.032 0.000 1.015 242 T CB 1.435 70.291 68.868 -0.019 0.000 1.167 242 T HN 0.257 nan 8.240 nan 0.000 0.526 243 K N -0.407 119.894 120.400 -0.165 0.000 2.152 243 K HA -0.154 4.168 4.320 0.003 0.000 0.206 243 K C 0.953 177.436 176.600 -0.194 0.000 1.048 243 K CA 1.540 57.670 56.287 -0.262 0.000 0.933 243 K CB -0.167 32.052 32.500 -0.468 0.000 0.721 243 K HN 0.665 nan 8.250 nan 0.000 0.447 244 H N 0.248 119.356 119.070 0.063 0.000 2.487 244 H HA 0.111 4.669 4.556 0.003 0.000 0.290 244 H C 0.402 175.765 175.328 0.059 0.000 1.081 244 H CA -0.124 56.004 56.048 0.133 0.000 1.116 244 H CB 0.482 30.332 29.762 0.148 0.000 1.560 244 H HN 0.271 nan 8.280 nan 0.000 0.548 245 D N 1.371 121.821 120.400 0.083 0.000 2.133 245 D HA -0.210 4.432 4.640 0.003 0.000 0.192 245 D C 2.325 178.622 176.300 -0.005 0.000 1.001 245 D CA 1.278 55.302 54.000 0.040 0.000 0.844 245 D CB 0.032 40.849 40.800 0.028 0.000 0.944 245 D HN 0.539 nan 8.370 nan 0.000 0.447 246 R N 0.181 120.623 120.500 -0.097 0.000 2.189 246 R HA -0.114 4.228 4.340 0.003 0.000 0.223 246 R C 1.463 177.634 176.300 -0.214 0.000 1.092 246 R CA 1.183 57.173 56.100 -0.183 0.000 0.989 246 R CB -0.479 29.669 30.300 -0.254 0.000 0.876 246 R HN 0.342 nan 8.270 nan 0.000 0.457 247 H N 0.553 119.640 119.070 0.028 0.000 2.548 247 H HA 0.269 4.827 4.556 0.003 0.000 0.268 247 H C 0.527 175.848 175.328 -0.011 0.000 0.975 247 H CA 0.581 56.628 56.048 -0.001 0.000 1.195 247 H CB 0.124 29.869 29.762 -0.028 0.000 1.397 247 H HN 0.326 nan 8.280 nan 0.000 0.572 248 A N 1.109 123.980 122.820 0.084 0.000 2.401 248 A HA 0.093 4.415 4.320 0.003 0.000 0.259 248 A C 0.472 178.066 177.584 0.016 0.000 1.103 248 A CA -0.371 51.689 52.037 0.038 0.000 0.789 248 A CB 0.301 19.311 19.000 0.016 0.000 1.035 248 A HN 0.159 nan 8.150 nan 0.000 0.491 249 D N -0.038 120.365 120.400 0.006 0.000 2.224 249 D HA 0.152 4.794 4.640 0.003 0.000 0.205 249 D C -0.050 176.246 176.300 -0.007 0.000 0.965 249 D CA 1.136 55.136 54.000 0.002 0.000 0.852 249 D CB 0.052 40.852 40.800 0.000 0.000 0.947 249 D HN 0.307 nan 8.370 nan 0.000 0.494 250 L N -0.202 121.009 121.223 -0.021 0.000 2.543 250 L HA 0.404 4.745 4.340 0.003 0.000 0.265 250 L C -1.635 175.191 176.870 -0.072 0.000 0.945 250 L CA -0.595 54.224 54.840 -0.036 0.000 0.869 250 L CB 1.805 43.846 42.059 -0.029 0.000 1.294 250 L HN -0.314 nan 8.230 nan 0.000 0.405 251 R N 5.869 126.301 120.500 -0.114 0.000 2.393 251 R HA 0.722 5.064 4.340 0.003 0.000 0.315 251 R C -1.151 174.915 176.300 -0.390 0.000 0.952 251 R CA -0.492 55.459 56.100 -0.248 0.000 0.842 251 R CB 1.629 31.791 30.300 -0.230 0.000 1.163 251 R HN 0.565 nan 8.270 nan 0.000 0.450 252 I N 3.338 123.669 120.570 -0.398 0.000 2.382 252 I HA 0.253 4.425 4.170 0.003 0.000 0.285 252 I C -0.520 175.372 176.117 -0.375 0.000 1.007 252 I CA -0.805 60.316 61.300 -0.298 0.000 1.142 252 I CB 1.484 39.408 38.000 -0.125 0.000 1.289 252 I HN 0.567 nan 8.210 nan 0.000 0.453 253 H N 4.894 123.933 119.070 -0.051 0.000 2.724 253 H HA 0.681 5.239 4.556 0.003 0.000 0.278 253 H C 0.401 175.674 175.328 -0.091 0.000 1.159 253 H CA -0.298 55.681 56.048 -0.116 0.000 1.254 253 H CB 1.106 30.781 29.762 -0.144 0.000 1.412 253 H HN 0.852 nan 8.280 nan 0.000 0.488 254 G N 1.202 109.980 108.800 -0.038 0.000 2.466 254 G HA2 0.156 4.118 3.960 0.003 0.000 0.291 254 G HA3 0.156 4.118 3.960 0.003 0.000 0.291 254 G C -1.774 173.066 174.900 -0.100 0.000 1.460 254 G CA -1.038 44.056 45.100 -0.009 0.000 0.791 254 G HN 0.277 nan 8.290 nan 0.000 0.505 255 Y N 0.812 121.165 120.300 0.090 0.000 2.526 255 Y HA 0.211 4.763 4.550 0.003 0.000 0.330 255 Y C 2.184 178.091 175.900 0.012 0.000 1.156 255 Y CA 0.494 58.622 58.100 0.047 0.000 1.419 255 Y CB 1.233 39.722 38.460 0.049 0.000 1.250 255 Y HN 0.460 nan 8.280 nan 0.000 0.540 256 V N -0.665 119.325 119.914 0.127 0.000 2.343 256 V HA -0.257 3.865 4.120 0.003 0.000 0.247 256 V C 1.522 177.640 176.094 0.041 0.000 1.051 256 V CA 2.097 64.429 62.300 0.054 0.000 1.036 256 V CB -0.280 31.553 31.823 0.017 0.000 0.654 256 V HN 0.691 nan 8.190 nan 0.000 0.451 257 D N 0.354 120.785 120.400 0.052 0.000 2.133 257 D HA -0.213 4.428 4.640 0.003 0.000 0.195 257 D C 2.226 178.528 176.300 0.003 0.000 0.997 257 D CA 2.052 56.059 54.000 0.011 0.000 0.840 257 D CB -0.250 40.550 40.800 0.000 0.000 0.947 257 D HN 0.751 nan 8.370 nan 0.000 0.452 258 E N 0.157 120.384 120.200 0.044 0.000 2.107 258 E HA -0.103 4.249 4.350 0.003 0.000 0.191 258 E C 2.117 178.712 176.600 -0.009 0.000 0.982 258 E CA 0.420 56.833 56.400 0.022 0.000 0.809 258 E CB 0.235 29.980 29.700 0.074 0.000 0.756 258 E HN 0.030 nan 8.360 nan 0.000 0.459 259 V N 1.386 121.306 119.914 0.011 0.000 2.287 259 V HA -0.295 3.827 4.120 0.003 0.000 0.248 259 V C 2.509 178.564 176.094 -0.066 0.000 1.053 259 V CA 1.601 63.887 62.300 -0.023 0.000 1.027 259 V CB -0.381 31.442 31.823 0.000 0.000 0.646 259 V HN 0.399 nan 8.190 nan 0.000 0.447 260 M N -0.771 118.798 119.600 -0.051 0.000 2.200 260 M HA -0.095 4.387 4.480 0.003 0.000 0.265 260 M C 2.281 178.513 176.300 -0.113 0.000 1.066 260 M CA 1.627 56.883 55.300 -0.073 0.000 1.127 260 M CB -1.579 30.982 32.600 -0.066 0.000 1.379 260 M HN 0.365 nan 8.290 nan 0.000 0.420 261 T N 0.489 114.980 114.554 -0.105 0.000 2.708 261 T HA -0.120 4.232 4.350 0.003 0.000 0.266 261 T C 2.060 176.640 174.700 -0.200 0.000 1.037 261 T CA 1.308 63.335 62.100 -0.121 0.000 1.146 261 T CB -0.107 68.708 68.868 -0.088 0.000 0.865 261 T HN 0.348 nan 8.240 nan 0.000 0.435 262 R N 0.140 120.495 120.500 -0.242 0.000 2.073 262 R HA -0.014 4.328 4.340 0.003 0.000 0.234 262 R C 2.408 178.292 176.300 -0.693 0.000 1.134 262 R CA 1.102 56.936 56.100 -0.444 0.000 0.952 262 R CB -0.625 29.465 30.300 -0.350 0.000 0.850 262 R HN 0.237 nan 8.270 nan 0.000 0.433 263 L N 0.704 121.672 121.223 -0.425 0.000 1.990 263 L HA -0.231 4.111 4.340 0.003 0.000 0.213 263 L C 2.072 178.752 176.870 -0.317 0.000 1.072 263 L CA 1.901 56.532 54.840 -0.349 0.000 0.755 263 L CB -0.397 41.559 42.059 -0.170 0.000 0.889 263 L HN 0.149 nan 8.230 nan 0.000 0.432 264 M N -0.350 119.116 119.600 -0.224 0.000 2.106 264 M HA -0.253 4.229 4.480 0.003 0.000 0.259 264 M C 2.494 178.708 176.300 -0.143 0.000 1.068 264 M CA 2.132 57.342 55.300 -0.150 0.000 1.100 264 M CB -1.575 30.959 32.600 -0.110 0.000 1.351 264 M HN 0.418 nan 8.290 nan 0.000 0.404 265 K N -0.410 119.854 120.400 -0.225 0.000 2.026 265 K HA -0.170 4.151 4.320 0.003 0.000 0.208 265 K C 1.826 178.358 176.600 -0.115 0.000 1.048 265 K CA 1.869 58.049 56.287 -0.179 0.000 0.929 265 K CB -0.921 31.436 32.500 -0.238 0.000 0.713 265 K HN 0.678 nan 8.250 nan 0.000 0.439 266 H N -0.208 118.716 119.070 -0.242 0.000 2.421 266 H HA 0.075 4.632 4.556 0.003 0.000 0.298 266 H C 2.067 177.420 175.328 0.041 0.000 1.087 266 H CA 1.644 57.534 56.048 -0.264 0.000 1.330 266 H CB -0.041 29.293 29.762 -0.713 0.000 1.388 266 H HN 0.174 nan 8.280 nan 0.000 0.526 267 L N -0.403 120.847 121.223 0.045 0.000 2.554 267 L HA 0.097 4.439 4.340 0.003 0.000 0.226 267 L C 1.402 178.413 176.870 0.234 0.000 1.137 267 L CA 0.411 55.338 54.840 0.145 0.000 0.863 267 L CB 0.112 42.142 42.059 -0.049 0.000 0.985 267 L HN 0.497 nan 8.230 nan 0.000 0.451 268 G N 1.078 109.975 108.800 0.161 0.000 2.198 268 G HA2 -0.268 3.694 3.960 0.003 0.000 0.257 268 G HA3 -0.268 3.694 3.960 0.003 0.000 0.257 268 G C -0.101 174.848 174.900 0.082 0.000 1.042 268 G CA -0.054 45.124 45.100 0.130 0.000 0.791 268 G HN 0.243 nan 8.290 nan 0.000 0.502 269 L N -0.005 121.246 121.223 0.046 0.000 2.334 269 L HA 0.549 4.891 4.340 0.003 0.000 0.276 269 L C 0.308 177.181 176.870 0.004 0.000 1.014 269 L CA -1.204 53.651 54.840 0.026 0.000 0.815 269 L CB 1.433 43.501 42.059 0.015 0.000 1.268 269 L HN 0.025 nan 8.230 nan 0.000 0.428 270 E N 2.691 122.895 120.200 0.007 0.000 2.343 270 E HA 0.343 4.695 4.350 0.003 0.000 0.269 270 E C -0.540 176.057 176.600 -0.005 0.000 1.047 270 E CA -0.335 56.065 56.400 0.000 0.000 0.874 270 E CB 2.116 31.820 29.700 0.007 0.000 1.033 270 E HN 0.395 nan 8.360 nan 0.000 0.409 271 I N 4.703 125.268 120.570 -0.008 0.000 2.301 271 I HA 0.121 4.293 4.170 0.003 0.000 0.292 271 I C -1.764 174.361 176.117 0.013 0.000 1.046 271 I CA -1.792 59.505 61.300 -0.005 0.000 1.282 271 I CB 0.864 38.854 38.000 -0.015 0.000 1.409 271 I HN 0.125 nan 8.210 nan 0.000 0.484 272 P HA 0.174 nan 4.420 nan 0.000 0.271 272 P C -0.508 176.830 177.300 0.064 0.000 1.218 272 P CA -0.412 62.711 63.100 0.038 0.000 0.780 272 P CB 0.901 32.624 31.700 0.039 0.000 0.901 273 A N 2.522 125.380 122.820 0.063 0.000 2.407 273 A HA 0.228 4.550 4.320 0.003 0.000 0.248 273 A C -0.712 176.963 177.584 0.151 0.000 1.082 273 A CA -0.408 51.684 52.037 0.091 0.000 0.785 273 A CB -0.113 18.917 19.000 0.051 0.000 1.020 273 A HN 0.696 nan 8.150 nan 0.000 0.489 274 W N 1.834 123.123 121.300 -0.018 0.000 2.391 274 W HA 0.498 5.159 4.660 0.003 0.000 0.311 274 W C -0.790 175.715 176.519 -0.024 0.000 1.087 274 W CA -0.473 56.858 57.345 -0.022 0.000 1.209 274 W CB 1.315 30.758 29.460 -0.029 0.000 1.273 274 W HN 0.602 nan 8.180 nan 0.000 0.482 275 D N 5.117 125.235 120.400 -0.471 0.000 2.551 275 D HA 0.389 5.031 4.640 0.003 0.000 0.294 275 D C 0.508 176.284 176.300 -0.874 0.000 1.201 275 D CA 0.727 54.415 54.000 -0.520 0.000 0.941 275 D CB -0.055 40.581 40.800 -0.274 0.000 0.995 275 D HN 0.752 nan 8.370 nan 0.000 0.502 276 G N 2.832 110.667 108.800 -1.607 0.000 2.880 276 G HA2 -0.213 3.749 3.960 0.003 0.000 0.617 276 G HA3 -0.213 3.749 3.960 0.003 0.000 0.617 276 G C -2.588 171.654 174.900 -1.097 0.000 1.493 276 G CA -1.116 43.104 45.100 -1.467 0.000 0.916 276 G HN 0.340 nan 8.290 nan 0.000 0.553 277 P HA 0.431 nan 4.420 nan 0.000 0.263 277 P C 0.071 177.345 177.300 -0.043 0.000 1.195 277 P CA 0.367 63.493 63.100 0.043 0.000 0.762 277 P CB 0.623 32.356 31.700 0.056 0.000 0.799 278 R N 2.279 122.802 120.500 0.038 0.000 2.548 278 R HA 0.497 4.839 4.340 0.003 0.000 0.280 278 R C -1.509 174.814 176.300 0.038 0.000 1.061 278 R CA -0.718 55.387 56.100 0.008 0.000 0.915 278 R CB 1.616 31.907 30.300 -0.015 0.000 1.210 278 R HN 0.147 nan 8.270 nan 0.000 0.442 279 V N 4.583 124.507 119.914 0.017 0.000 2.398 279 V HA 0.493 4.614 4.120 0.003 0.000 0.286 279 V C -0.813 175.287 176.094 0.010 0.000 1.026 279 V CA -0.798 61.514 62.300 0.021 0.000 0.868 279 V CB 1.457 33.290 31.823 0.016 0.000 0.982 279 V HN 0.538 nan 8.190 nan 0.000 0.443 280 L N 4.093 125.322 121.223 0.011 0.000 2.325 280 L HA 0.577 4.919 4.340 0.003 0.000 0.281 280 L C 1.076 177.937 176.870 -0.014 0.000 1.004 280 L CA 0.364 55.196 54.840 -0.013 0.000 0.823 280 L CB 1.566 43.605 42.059 -0.033 0.000 1.236 280 L HN 0.556 nan 8.230 nan 0.000 0.415 281 E N 3.733 123.922 120.200 -0.018 0.000 2.076 281 E HA 0.070 4.422 4.350 0.003 0.000 0.190 281 E C 0.005 176.591 176.600 -0.024 0.000 0.979 281 E CA 0.974 57.365 56.400 -0.015 0.000 0.807 281 E CB 0.185 29.875 29.700 -0.016 0.000 0.761 281 E HN 0.543 nan 8.360 nan 0.000 0.454 282 R N -0.130 120.348 120.500 -0.037 0.000 2.561 282 R HA 0.552 4.893 4.340 0.003 0.000 0.297 282 R C -0.678 175.580 176.300 -0.070 0.000 0.969 282 R CA -0.486 55.589 56.100 -0.043 0.000 0.879 282 R CB 2.164 32.448 30.300 -0.027 0.000 1.178 282 R HN -0.020 nan 8.270 nan 0.000 0.445 283 A N 3.958 126.724 122.820 -0.090 0.000 2.445 283 A HA 0.296 4.618 4.320 0.003 0.000 0.242 283 A C -0.001 177.538 177.584 -0.075 0.000 1.075 283 A CA -0.100 51.866 52.037 -0.119 0.000 0.777 283 A CB 0.345 19.262 19.000 -0.138 0.000 1.013 283 A HN 0.620 nan 8.150 nan 0.000 0.493 284 L N 1.569 122.746 121.223 -0.076 0.000 2.416 284 L HA 0.401 4.743 4.340 0.003 0.000 0.263 284 L C -1.775 175.070 176.870 -0.042 0.000 1.065 284 L CA -2.034 52.776 54.840 -0.050 0.000 0.798 284 L CB 0.696 42.727 42.059 -0.048 0.000 1.267 284 L HN 0.495 nan 8.230 nan 0.000 0.467 285 P HA 0.100 nan 4.420 nan 0.000 0.269 285 P C -2.495 174.793 177.300 -0.020 0.000 1.217 285 P CA -0.724 62.365 63.100 -0.017 0.000 0.783 285 P CB -0.391 31.302 31.700 -0.010 0.000 0.898 286 P HA 0.056 nan 4.420 nan 0.000 0.269 286 P C -0.410 176.888 177.300 -0.004 0.000 1.209 286 P CA 0.261 63.356 63.100 -0.008 0.000 0.776 286 P CB 0.539 32.243 31.700 0.007 0.000 0.876 287 L N 3.763 124.982 121.223 -0.006 0.000 2.436 287 L HA 0.272 4.614 4.340 0.003 0.000 0.265 287 L C -1.774 175.103 176.870 0.012 0.000 1.168 287 L CA -2.105 52.735 54.840 0.000 0.000 0.815 287 L CB -0.485 41.573 42.059 -0.003 0.000 1.109 287 L HN 0.237 nan 8.230 nan 0.000 0.462 288 P HA 0.084 nan 4.420 nan 0.000 0.265 288 P C -1.209 176.110 177.300 0.032 0.000 1.187 288 P CA 0.062 63.175 63.100 0.022 0.000 0.766 288 P CB 0.405 32.115 31.700 0.018 0.000 0.820 289 R N 1.840 122.367 120.500 0.044 0.000 2.836 289 R HA 0.760 5.102 4.340 0.003 0.000 0.269 289 R C -2.781 173.562 176.300 0.071 0.000 1.010 289 R CA -2.295 53.843 56.100 0.063 0.000 0.930 289 R CB -0.728 29.620 30.300 0.081 0.000 1.218 289 R HN 0.128 nan 8.270 nan 0.000 0.473 290 P HA 0.083 nan 4.420 nan 0.000 0.266 290 P C -2.263 175.077 177.300 0.066 0.000 1.193 290 P CA -0.657 62.493 63.100 0.083 0.000 0.770 290 P CB -0.124 31.649 31.700 0.121 0.000 0.836 291 P HA -0.003 nan 4.420 nan 0.000 0.267 291 P C -0.506 176.747 177.300 -0.078 0.000 1.200 291 P CA 0.178 63.270 63.100 -0.014 0.000 0.772 291 P CB 0.250 31.933 31.700 -0.028 0.000 0.855 292 T N 4.122 118.605 114.554 -0.118 0.000 2.884 292 T HA 0.305 4.656 4.350 0.003 0.000 0.298 292 T C -1.809 172.652 174.700 -0.399 0.000 0.998 292 T CA -0.621 61.302 62.100 -0.295 0.000 1.124 292 T CB -0.355 68.431 68.868 -0.138 0.000 0.931 292 T HN 0.375 nan 8.240 nan 0.000 0.531 293 P HA 0.278 nan 4.420 nan 0.000 0.272 293 P C 0.635 177.758 177.300 -0.295 0.000 1.240 293 P CA -0.562 62.236 63.100 -0.503 0.000 0.791 293 P CB 0.781 32.045 31.700 -0.727 0.000 0.978 294 K N 0.423 120.712 120.400 -0.186 0.000 2.057 294 K HA -0.025 4.297 4.320 0.003 0.000 0.206 294 K C 0.583 177.139 176.600 -0.074 0.000 1.050 294 K CA 0.490 56.713 56.287 -0.107 0.000 0.935 294 K CB -0.853 31.600 32.500 -0.079 0.000 0.715 294 K HN 0.395 nan 8.250 nan 0.000 0.439 295 L N 0.000 121.177 121.223 -0.076 0.000 2.949 295 L HA 0.000 4.342 4.340 0.003 0.000 0.249 295 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 295 L CB 0.000 42.089 42.059 0.050 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502