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 2vmd_1_A DATA FIRST_RESID 6 DATA SEQUENCE GSVSCLANAL LNLRSSTDYN ADHGVKNSIL NFSNSKDASR FDGSESWSSS DATA SEQUENCE VLDKNQFIVA GSDSVKHFVA ISTQGRGDHD QWVTSYKLRY TLDNVNWVEY DATA SEQUENCE NNGEIINANK DRNSIVTINF NPPIKARSIA IHPQTYNNHI SLRWELYALP DATA SEQUENCE VKSYSNPSVQ VGEVSIGDRS LNSGTGSRTI VRHVKFPVEF LSVPIVSIGC DATA SEQUENCE KKVDAHTDNG QMRWEGKSEN ITTKGFDLTF ITWGNNAVYD LTFDYVAVEF DATA SEQUENCE NN 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.945 3.960 -0.025 0.000 0.244 6 G C 0.000 174.906 174.900 0.011 0.000 0.946 6 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 7 S N -0.188 115.532 115.700 0.033 0.000 2.713 7 S HA 0.791 5.246 4.470 -0.025 0.000 0.277 7 S C 0.099 174.768 174.600 0.115 0.000 1.168 7 S CA -0.848 57.396 58.200 0.074 0.000 0.994 7 S CB 1.808 65.074 63.200 0.111 0.000 1.054 7 S HN 0.892 nan 8.310 nan 0.000 0.555 8 V N 1.708 121.690 119.914 0.115 0.000 2.439 8 V HA 0.322 4.427 4.120 -0.025 0.000 0.282 8 V C 0.067 176.218 176.094 0.095 0.000 1.039 8 V CA -0.564 61.783 62.300 0.078 0.000 0.913 8 V CB 1.281 33.115 31.823 0.017 0.000 0.983 8 V HN 0.932 nan 8.190 nan 0.000 0.460 9 S N 3.502 119.228 115.700 0.043 0.000 2.416 9 S HA 0.062 4.517 4.470 -0.025 0.000 0.302 9 S C 1.108 175.608 174.600 -0.166 0.000 1.120 9 S CA -0.608 57.501 58.200 -0.151 0.000 1.067 9 S CB 0.155 63.321 63.200 -0.057 0.000 1.057 9 S HN 0.900 nan 8.310 nan 0.000 0.518 10 C N 2.871 122.044 119.300 -0.212 0.000 2.453 10 C HA -0.048 4.397 4.460 -0.025 0.000 0.277 10 C C 2.520 177.416 174.990 -0.156 0.000 1.262 10 C CA 0.234 59.171 59.018 -0.135 0.000 1.718 10 C CB -1.263 26.432 27.740 -0.076 0.000 2.031 10 C HN 0.816 nan 8.230 nan 0.000 0.480 11 L N 1.388 122.465 121.223 -0.243 0.000 2.056 11 L HA -0.120 4.205 4.340 -0.025 0.000 0.207 11 L C 2.976 179.774 176.870 -0.119 0.000 1.078 11 L CA 1.712 56.430 54.840 -0.204 0.000 0.749 11 L CB -1.205 40.676 42.059 -0.297 0.000 0.901 11 L HN 0.319 nan 8.230 nan 0.000 0.433 12 A N 0.246 122.998 122.820 -0.113 0.000 1.948 12 A HA -0.215 4.090 4.320 -0.025 0.000 0.220 12 A C 1.909 179.472 177.584 -0.034 0.000 1.177 12 A CA 1.825 53.832 52.037 -0.050 0.000 0.636 12 A CB -0.567 18.412 19.000 -0.034 0.000 0.815 12 A HN 0.498 nan 8.150 nan 0.000 0.449 13 N N -0.651 118.021 118.700 -0.047 0.000 2.398 13 N HA 0.226 4.951 4.740 -0.025 0.000 0.188 13 N C 0.644 176.136 175.510 -0.030 0.000 1.122 13 N CA 0.785 53.817 53.050 -0.031 0.000 0.866 13 N CB 0.110 38.578 38.487 -0.031 0.000 0.970 13 N HN 0.591 nan 8.380 nan 0.000 0.462 14 A N 0.625 123.422 122.820 -0.038 0.000 2.791 14 A HA -0.183 4.122 4.320 -0.025 0.000 0.292 14 A C 1.033 178.599 177.584 -0.030 0.000 1.487 14 A CA 0.501 52.519 52.037 -0.032 0.000 0.760 14 A CB -2.210 16.781 19.000 -0.016 0.000 1.031 14 A HN 0.367 nan 8.150 nan 0.000 0.503 15 L N -1.861 119.338 121.223 -0.040 0.000 2.477 15 L HA 0.287 4.612 4.340 -0.025 0.000 0.220 15 L C 0.683 177.541 176.870 -0.021 0.000 1.106 15 L CA 0.500 55.321 54.840 -0.031 0.000 0.851 15 L CB 0.045 42.082 42.059 -0.036 0.000 0.994 15 L HN 0.562 nan 8.230 nan 0.000 0.462 16 L N -0.130 121.077 121.223 -0.028 0.000 2.386 16 L HA 0.386 4.711 4.340 -0.025 0.000 0.271 16 L C -0.558 176.309 176.870 -0.004 0.000 0.993 16 L CA -0.742 54.093 54.840 -0.009 0.000 0.819 16 L CB 1.790 43.837 42.059 -0.020 0.000 1.294 16 L HN 0.008 nan 8.230 nan 0.000 0.414 17 N N 3.342 122.052 118.700 0.018 0.000 2.518 17 N HA 0.438 5.163 4.740 -0.025 0.000 0.266 17 N C -0.869 174.665 175.510 0.039 0.000 1.196 17 N CA -0.089 52.976 53.050 0.025 0.000 0.947 17 N CB 1.595 40.102 38.487 0.034 0.000 1.098 17 N HN 0.383 nan 8.380 nan 0.000 0.450 18 L N 1.434 122.678 121.223 0.034 0.000 2.346 18 L HA 0.542 4.867 4.340 -0.025 0.000 0.274 18 L C 0.297 177.176 176.870 0.016 0.000 1.007 18 L CA -0.718 54.151 54.840 0.048 0.000 0.818 18 L CB 2.049 44.141 42.059 0.056 0.000 1.284 18 L HN 0.372 nan 8.230 nan 0.000 0.424 19 R N 1.781 122.285 120.500 0.008 0.000 2.510 19 R HA 0.415 4.740 4.340 -0.025 0.000 0.294 19 R C -0.874 175.369 176.300 -0.095 0.000 1.056 19 R CA -0.321 55.771 56.100 -0.014 0.000 0.918 19 R CB 1.828 32.162 30.300 0.057 0.000 1.187 19 R HN 0.798 nan 8.270 nan 0.000 0.437 20 S N 1.929 117.485 115.700 -0.239 0.000 2.610 20 S HA 0.162 4.617 4.470 -0.025 0.000 0.273 20 S C 1.206 175.585 174.600 -0.369 0.000 1.274 20 S CA -0.236 57.686 58.200 -0.463 0.000 1.023 20 S CB 1.807 64.666 63.200 -0.568 0.000 0.962 20 S HN 0.720 nan 8.310 nan 0.000 0.523 21 S N 1.579 116.810 115.700 -0.781 0.000 2.343 21 S HA 0.021 4.476 4.470 -0.025 0.000 0.219 21 S C 1.055 175.496 174.600 -0.264 0.000 1.033 21 S CA 0.990 58.699 58.200 -0.819 0.000 1.014 21 S CB -1.277 61.134 63.200 -1.315 0.000 0.915 21 S HN 1.287 nan 8.310 nan 0.000 0.435 22 T N -1.271 113.240 114.554 -0.072 0.000 2.864 22 T HA 0.682 5.017 4.350 -0.025 0.000 0.299 22 T C -2.189 172.658 174.700 0.246 0.000 1.166 22 T CA -1.024 61.102 62.100 0.044 0.000 1.007 22 T CB 2.185 71.045 68.868 -0.013 0.000 1.219 22 T HN 0.046 nan 8.240 nan 0.000 0.506 23 D N 0.124 120.628 120.400 0.173 0.000 2.619 23 D HA 0.310 4.935 4.640 -0.025 0.000 0.241 23 D C 0.227 176.568 176.300 0.068 0.000 1.087 23 D CA -0.605 53.517 54.000 0.203 0.000 0.851 23 D CB 1.871 42.807 40.800 0.227 0.000 1.474 23 D HN 0.613 nan 8.370 nan 0.000 0.478 24 Y N 2.496 122.708 120.300 -0.147 0.000 2.151 24 Y HA -0.304 4.231 4.550 -0.025 0.000 0.284 24 Y C 0.522 176.326 175.900 -0.160 0.000 1.166 24 Y CA 1.978 59.915 58.100 -0.272 0.000 1.163 24 Y CB 0.243 38.285 38.460 -0.697 0.000 0.974 24 Y HN 0.630 nan 8.280 nan 0.000 0.511 25 N N -4.005 114.762 118.700 0.111 0.000 3.387 25 N HA 0.318 5.043 4.740 -0.025 0.000 0.294 25 N C 0.130 175.769 175.510 0.215 0.000 1.519 25 N CA -0.169 52.953 53.050 0.120 0.000 0.875 25 N CB 0.086 38.642 38.487 0.115 0.000 1.657 25 N HN -0.074 nan 8.380 nan 0.000 0.527 26 A N -0.928 121.983 122.820 0.153 0.000 2.015 26 A HA -0.059 4.246 4.320 -0.025 0.000 0.219 26 A C 0.941 178.596 177.584 0.117 0.000 1.163 26 A CA 1.534 53.642 52.037 0.119 0.000 0.646 26 A CB -0.807 18.236 19.000 0.072 0.000 0.806 26 A HN 0.642 nan 8.150 nan 0.000 0.448 27 D N -0.901 119.595 120.400 0.160 0.000 2.378 27 D HA -0.031 4.594 4.640 -0.025 0.000 0.227 27 D C 0.043 176.282 176.300 -0.102 0.000 1.012 27 D CA 0.814 54.831 54.000 0.028 0.000 0.905 27 D CB -0.113 40.714 40.800 0.046 0.000 0.895 27 D HN 0.656 nan 8.370 nan 0.000 0.532 28 H N -1.435 117.702 119.070 0.112 0.000 2.510 28 H HA 0.390 4.931 4.556 -0.025 0.000 0.266 28 H C 0.996 176.400 175.328 0.126 0.000 1.146 28 H CA -0.312 55.784 56.048 0.080 0.000 0.993 28 H CB 0.568 30.360 29.762 0.050 0.000 1.727 28 H HN -0.089 nan 8.280 nan 0.000 0.590 29 G N 0.164 109.089 108.800 0.208 0.000 2.580 29 G HA2 0.238 4.183 3.960 -0.025 0.000 0.278 29 G HA3 0.238 4.183 3.960 -0.025 0.000 0.278 29 G C 1.399 176.440 174.900 0.234 0.000 1.212 29 G CA -0.064 45.187 45.100 0.252 0.000 0.939 29 G HN 0.293 nan 8.290 nan 0.000 0.513 30 V N -0.758 119.245 119.914 0.148 0.000 2.568 30 V HA -0.203 3.902 4.120 -0.025 0.000 0.253 30 V C 2.453 178.551 176.094 0.007 0.000 1.072 30 V CA 2.368 64.681 62.300 0.021 0.000 1.084 30 V CB -0.919 30.842 31.823 -0.103 0.000 0.676 30 V HN 0.868 nan 8.190 nan 0.000 0.469 31 K N 0.887 121.270 120.400 -0.029 0.000 2.360 31 K HA -0.141 4.164 4.320 -0.025 0.000 0.201 31 K C 1.219 177.660 176.600 -0.265 0.000 1.046 31 K CA 1.933 58.164 56.287 -0.093 0.000 0.940 31 K CB -0.564 31.894 32.500 -0.069 0.000 0.748 31 K HN 0.498 nan 8.250 nan 0.000 0.465 32 N N 0.826 119.327 118.700 -0.331 0.000 2.268 32 N HA -0.005 4.720 4.740 -0.025 0.000 0.204 32 N C 0.390 175.610 175.510 -0.484 0.000 1.124 32 N CA 0.562 53.142 53.050 -0.783 0.000 0.838 32 N CB 1.023 39.181 38.487 -0.548 0.000 0.994 32 N HN 0.427 nan 8.380 nan 0.000 0.489 33 S N -0.976 114.653 115.700 -0.118 0.000 2.556 33 S HA 0.214 4.670 4.470 -0.025 0.000 0.216 33 S C 0.684 175.434 174.600 0.251 0.000 0.970 33 S CA -0.511 57.780 58.200 0.151 0.000 0.912 33 S CB 0.171 63.544 63.200 0.289 0.000 0.790 33 S HN 0.226 nan 8.310 nan 0.000 0.504 34 I N 2.379 123.022 120.570 0.122 0.000 2.634 34 I HA 0.171 4.326 4.170 -0.025 0.000 0.284 34 I C 0.130 176.371 176.117 0.207 0.000 1.124 34 I CA -0.852 60.531 61.300 0.138 0.000 1.417 34 I CB 0.661 38.712 38.000 0.085 0.000 1.396 34 I HN 0.207 nan 8.210 nan 0.000 0.571 35 L N 9.058 130.374 121.223 0.156 0.000 2.653 35 L HA -0.158 4.167 4.340 -0.025 0.000 0.288 35 L C 0.949 177.916 176.870 0.161 0.000 1.243 35 L CA 0.914 55.851 54.840 0.162 0.000 0.906 35 L CB -0.398 41.732 42.059 0.117 0.000 1.154 35 L HN 0.856 nan 8.230 nan 0.000 0.498 36 N N 2.233 121.030 118.700 0.161 0.000 2.778 36 N HA -0.330 4.395 4.740 -0.025 0.000 0.249 36 N C -0.026 175.563 175.510 0.133 0.000 1.069 36 N CA 1.188 54.313 53.050 0.125 0.000 0.831 36 N CB -1.652 36.884 38.487 0.082 0.000 1.142 36 N HN 0.533 nan 8.380 nan 0.000 0.573 37 F N 2.434 122.420 119.950 0.060 0.000 2.623 37 F HA 0.172 4.684 4.527 -0.025 0.000 0.383 37 F C 0.856 176.678 175.800 0.037 0.000 1.077 37 F CA 0.424 58.452 58.000 0.046 0.000 1.268 37 F CB 0.471 39.506 39.000 0.058 0.000 1.053 37 F HN 0.144 nan 8.300 nan 0.000 0.571 38 S N 4.881 120.084 115.700 -0.828 0.000 2.537 38 S HA 0.681 5.136 4.470 -0.025 0.000 0.270 38 S C -1.103 173.033 174.600 -0.773 0.000 1.142 38 S CA -0.689 57.138 58.200 -0.623 0.000 0.870 38 S CB 1.849 64.902 63.200 -0.245 0.000 1.112 38 S HN 0.876 nan 8.310 nan 0.000 0.466 39 N N 1.381 119.780 118.700 -0.502 0.000 3.470 39 N HA 0.514 5.239 4.740 -0.025 0.000 0.361 39 N C -0.578 174.830 175.510 -0.170 0.000 1.536 39 N CA -0.727 52.117 53.050 -0.343 0.000 0.642 39 N CB 0.124 38.461 38.487 -0.250 0.000 2.002 39 N HN 0.603 nan 8.380 nan 0.000 0.620 40 S N -0.511 115.123 115.700 -0.109 0.000 2.531 40 S HA 0.138 4.593 4.470 -0.025 0.000 0.279 40 S C 0.436 175.011 174.600 -0.040 0.000 1.305 40 S CA -0.435 57.725 58.200 -0.065 0.000 1.058 40 S CB -0.022 63.150 63.200 -0.045 0.000 0.899 40 S HN 0.390 nan 8.310 nan 0.000 0.493 41 K N 2.582 122.965 120.400 -0.029 0.000 2.458 41 K HA 0.083 4.388 4.320 -0.025 0.000 0.194 41 K C -0.000 176.604 176.600 0.007 0.000 1.024 41 K CA 0.001 56.283 56.287 -0.008 0.000 1.108 41 K CB -0.511 31.983 32.500 -0.010 0.000 0.846 41 K HN 0.620 nan 8.250 nan 0.000 0.518 42 D N 0.942 121.346 120.400 0.006 0.000 2.412 42 D HA 0.010 4.635 4.640 -0.025 0.000 0.257 42 D C 0.747 177.067 176.300 0.033 0.000 1.217 42 D CA 0.035 54.044 54.000 0.015 0.000 0.897 42 D CB 1.028 41.834 40.800 0.011 0.000 1.132 42 D HN 0.126 nan 8.370 nan 0.000 0.493 43 A N 3.081 125.919 122.820 0.030 0.000 2.206 43 A HA -0.050 4.255 4.320 -0.025 0.000 0.211 43 A C 1.906 179.512 177.584 0.037 0.000 1.158 43 A CA 0.998 53.056 52.037 0.036 0.000 0.761 43 A CB -0.191 18.823 19.000 0.023 0.000 0.801 43 A HN 0.551 nan 8.150 nan 0.000 0.473 44 S N -1.361 114.360 115.700 0.034 0.000 2.524 44 S HA 0.228 4.683 4.470 -0.025 0.000 0.216 44 S C 0.723 175.352 174.600 0.048 0.000 0.987 44 S CA -0.210 58.009 58.200 0.032 0.000 0.909 44 S CB 0.002 63.215 63.200 0.022 0.000 0.781 44 S HN 0.483 nan 8.310 nan 0.000 0.521 45 R N -0.085 120.455 120.500 0.067 0.000 2.574 45 R HA 0.450 4.775 4.340 -0.025 0.000 0.288 45 R C -2.074 174.318 176.300 0.154 0.000 1.004 45 R CA -0.837 55.317 56.100 0.089 0.000 0.895 45 R CB 1.064 31.394 30.300 0.050 0.000 1.191 45 R HN 0.252 nan 8.270 nan 0.000 0.444 46 F N 5.259 125.204 119.950 -0.008 0.000 2.421 46 F HA 0.200 4.712 4.527 -0.025 0.000 0.358 46 F C 0.376 176.171 175.800 -0.008 0.000 1.115 46 F CA -1.015 56.976 58.000 -0.014 0.000 1.160 46 F CB 0.993 39.984 39.000 -0.014 0.000 1.123 46 F HN 0.612 nan 8.300 nan 0.000 0.508 47 D N 2.967 123.105 120.400 -0.436 0.000 2.368 47 D HA 0.375 5.000 4.640 -0.025 0.000 0.218 47 D C 0.658 176.587 176.300 -0.619 0.000 1.112 47 D CA 0.353 54.115 54.000 -0.397 0.000 0.834 47 D CB -0.022 40.672 40.800 -0.177 0.000 0.953 47 D HN 0.771 nan 8.370 nan 0.000 0.505 48 G N 0.197 108.127 108.800 -1.451 0.000 2.525 48 G HA2 0.142 4.087 3.960 -0.025 0.000 0.685 48 G HA3 0.142 4.087 3.960 -0.025 0.000 0.685 48 G C -0.290 174.169 174.900 -0.734 0.000 1.285 48 G CA -0.502 43.924 45.100 -1.125 0.000 0.849 48 G HN 0.605 nan 8.290 nan 0.000 0.653 49 S N -0.293 115.167 115.700 -0.400 0.000 2.572 49 S HA 0.412 4.867 4.470 -0.025 0.000 0.279 49 S C 0.436 175.101 174.600 0.108 0.000 1.341 49 S CA 0.169 58.349 58.200 -0.033 0.000 1.043 49 S CB 1.395 64.552 63.200 -0.072 0.000 0.887 49 S HN 0.664 nan 8.310 nan 0.000 0.516 50 E N 1.877 122.213 120.200 0.226 0.000 2.346 50 E HA 0.306 4.641 4.350 -0.025 0.000 0.317 50 E C -0.301 176.470 176.600 0.285 0.000 1.404 50 E CA -0.299 56.342 56.400 0.401 0.000 1.534 50 E CB -0.352 29.517 29.700 0.283 0.000 1.309 50 E HN 0.766 nan 8.360 nan 0.000 0.499 51 S N -0.390 115.408 115.700 0.164 0.000 2.710 51 S HA 0.130 4.585 4.470 -0.025 0.000 0.274 51 S C -1.429 173.241 174.600 0.117 0.000 1.029 51 S CA -1.305 56.979 58.200 0.140 0.000 0.864 51 S CB 0.062 63.340 63.200 0.130 0.000 1.103 51 S HN 0.386 nan 8.310 nan 0.000 0.460 52 W N 2.416 123.701 121.300 -0.026 0.000 2.238 52 W HA 0.691 5.336 4.660 -0.025 0.000 0.321 52 W C -0.663 175.866 176.519 0.017 0.000 1.293 52 W CA 0.264 57.596 57.345 -0.022 0.000 1.204 52 W CB 0.855 30.267 29.460 -0.079 0.000 1.167 52 W HN 0.738 nan 8.180 nan 0.000 0.553 53 S N 3.761 119.033 115.700 -0.714 0.000 2.557 53 S HA 0.388 4.843 4.470 -0.025 0.000 0.291 53 S C -0.234 173.717 174.600 -1.081 0.000 1.116 53 S CA -0.836 56.851 58.200 -0.855 0.000 0.992 53 S CB 1.402 64.319 63.200 -0.473 0.000 1.028 53 S HN 0.583 nan 8.310 nan 0.000 0.484 54 S N 1.503 116.550 115.700 -1.088 0.000 2.608 54 S HA 0.357 4.812 4.470 -0.025 0.000 0.261 54 S C 1.136 175.722 174.600 -0.023 0.000 1.314 54 S CA 0.008 57.889 58.200 -0.531 0.000 0.992 54 S CB 1.218 64.136 63.200 -0.470 0.000 0.935 54 S HN 0.583 nan 8.310 nan 0.000 0.564 55 S N -0.024 115.673 115.700 -0.005 0.000 2.452 55 S HA 0.204 4.659 4.470 -0.025 0.000 0.225 55 S C 0.393 174.973 174.600 -0.034 0.000 1.057 55 S CA -0.002 58.213 58.200 0.025 0.000 0.949 55 S CB -0.350 62.806 63.200 -0.073 0.000 0.836 55 S HN 0.601 nan 8.310 nan 0.000 0.518 56 V N 3.520 123.382 119.914 -0.087 0.000 2.530 56 V HA 0.335 4.440 4.120 -0.025 0.000 0.282 56 V C -0.325 175.646 176.094 -0.205 0.000 1.048 56 V CA -0.149 62.084 62.300 -0.112 0.000 0.997 56 V CB 1.129 32.906 31.823 -0.077 0.000 0.987 56 V HN 0.374 nan 8.190 nan 0.000 0.477 57 L N 6.560 127.648 121.223 -0.225 0.000 2.287 57 L HA 0.532 4.857 4.340 -0.025 0.000 0.280 57 L C -0.314 176.498 176.870 -0.096 0.000 1.055 57 L CA -0.211 54.439 54.840 -0.316 0.000 0.863 57 L CB 0.487 42.311 42.059 -0.393 0.000 1.245 57 L HN 0.876 nan 8.230 nan 0.000 0.432 58 D N 1.136 121.506 120.400 -0.050 0.000 2.921 58 D HA 0.181 4.806 4.640 -0.025 0.000 0.329 58 D C -0.199 176.167 176.300 0.111 0.000 1.293 58 D CA -0.739 53.296 54.000 0.057 0.000 0.964 58 D CB 0.969 41.788 40.800 0.031 0.000 1.435 58 D HN -0.006 nan 8.370 nan 0.000 0.548 59 K N -0.664 119.808 120.400 0.119 0.000 2.446 59 K HA 0.242 4.547 4.320 -0.025 0.000 0.203 59 K C 0.074 176.778 176.600 0.174 0.000 1.027 59 K CA -0.183 56.194 56.287 0.151 0.000 1.166 59 K CB 0.041 32.615 32.500 0.123 0.000 0.869 59 K HN 0.248 nan 8.250 nan 0.000 0.504 60 N N 1.030 119.822 118.700 0.154 0.000 2.200 60 N HA 0.028 4.753 4.740 -0.025 0.000 0.224 60 N C -0.180 175.459 175.510 0.215 0.000 1.179 60 N CA 0.116 53.289 53.050 0.205 0.000 0.877 60 N CB 0.792 39.361 38.487 0.137 0.000 1.072 60 N HN 0.148 nan 8.380 nan 0.000 0.519 61 Q N 0.620 120.499 119.800 0.132 0.000 2.221 61 Q HA 0.532 4.857 4.340 -0.025 0.000 0.242 61 Q C -0.211 175.788 176.000 -0.000 0.000 0.940 61 Q CA -0.372 55.415 55.803 -0.028 0.000 0.896 61 Q CB 1.397 30.166 28.738 0.051 0.000 1.226 61 Q HN 0.190 nan 8.270 nan 0.000 0.463 62 F N -2.101 117.762 119.950 -0.145 0.000 2.770 62 F HA 0.599 5.112 4.527 -0.025 0.000 0.313 62 F C -1.422 173.952 175.800 -0.709 0.000 1.154 62 F CA -1.238 56.453 58.000 -0.515 0.000 0.923 62 F CB 0.793 39.267 39.000 -0.877 0.000 1.301 62 F HN 0.299 nan 8.300 nan 0.000 0.449 63 I N 2.509 122.768 120.570 -0.518 0.000 2.406 63 I HA 0.569 4.724 4.170 -0.025 0.000 0.290 63 I C -0.871 175.207 176.117 -0.065 0.000 0.999 63 I CA -1.349 59.671 61.300 -0.465 0.000 1.124 63 I CB 1.951 39.475 38.000 -0.793 0.000 1.289 63 I HN 0.462 nan 8.210 nan 0.000 0.441 64 V N 4.993 124.963 119.914 0.093 0.000 2.481 64 V HA 0.658 4.763 4.120 -0.025 0.000 0.286 64 V C 0.398 176.607 176.094 0.191 0.000 1.042 64 V CA -0.459 61.930 62.300 0.149 0.000 0.928 64 V CB 1.391 33.291 31.823 0.128 0.000 0.986 64 V HN 0.842 nan 8.190 nan 0.000 0.462 65 A N 3.430 126.385 122.820 0.225 0.000 2.331 65 A HA 0.951 5.256 4.320 -0.025 0.000 0.320 65 A C 0.105 177.770 177.584 0.135 0.000 1.138 65 A CA -0.039 52.084 52.037 0.143 0.000 0.790 65 A CB 1.511 20.532 19.000 0.035 0.000 1.206 65 A HN 1.200 nan 8.150 nan 0.000 0.470 66 G N 0.140 109.004 108.800 0.106 0.000 2.704 66 G HA2 0.779 4.724 3.960 -0.025 0.000 0.293 66 G HA3 0.779 4.724 3.960 -0.025 0.000 0.293 66 G C -0.701 174.240 174.900 0.067 0.000 1.421 66 G CA 0.165 45.328 45.100 0.104 0.000 0.870 66 G HN 1.896 nan 8.290 nan 0.000 0.492 67 S N -0.937 114.793 115.700 0.051 0.000 2.661 67 S HA 0.427 4.882 4.470 -0.025 0.000 0.268 67 S C -0.401 174.204 174.600 0.009 0.000 1.162 67 S CA -0.509 57.705 58.200 0.024 0.000 0.817 67 S CB 1.528 64.735 63.200 0.010 0.000 1.141 67 S HN 0.334 nan 8.310 nan 0.000 0.477 68 D N 1.708 122.108 120.400 0.000 0.000 2.264 68 D HA 0.046 4.671 4.640 -0.025 0.000 0.208 68 D C 1.111 177.397 176.300 -0.024 0.000 0.966 68 D CA 1.319 55.314 54.000 -0.008 0.000 0.864 68 D CB -0.231 40.567 40.800 -0.004 0.000 0.933 68 D HN 0.692 nan 8.370 nan 0.000 0.499 69 S N 0.093 115.773 115.700 -0.034 0.000 2.601 69 S HA 0.300 4.755 4.470 -0.025 0.000 0.271 69 S C 0.149 174.696 174.600 -0.089 0.000 1.305 69 S CA -0.893 57.276 58.200 -0.051 0.000 1.022 69 S CB 2.138 65.306 63.200 -0.053 0.000 0.940 69 S HN -0.151 nan 8.310 nan 0.000 0.525 70 V N 2.993 122.847 119.914 -0.100 0.000 2.455 70 V HA 0.302 4.407 4.120 -0.025 0.000 0.273 70 V C 0.287 176.225 176.094 -0.260 0.000 1.045 70 V CA -0.239 61.958 62.300 -0.173 0.000 0.976 70 V CB 0.301 32.036 31.823 -0.147 0.000 0.993 70 V HN 0.843 nan 8.190 nan 0.000 0.475 71 K N 3.225 123.381 120.400 -0.407 0.000 2.156 71 K HA 0.575 4.880 4.320 -0.025 0.000 0.254 71 K C -0.989 175.182 176.600 -0.715 0.000 0.950 71 K CA -0.752 55.187 56.287 -0.579 0.000 0.849 71 K CB 1.301 33.211 32.500 -0.982 0.000 1.100 71 K HN 0.692 nan 8.250 nan 0.000 0.434 72 H N 1.567 120.390 119.070 -0.412 0.000 2.690 72 H HA 0.241 4.782 4.556 -0.025 0.000 0.280 72 H C -1.084 174.108 175.328 -0.228 0.000 1.138 72 H CA -0.433 55.465 56.048 -0.251 0.000 1.241 72 H CB 0.034 29.725 29.762 -0.117 0.000 1.394 72 H HN 0.274 nan 8.280 nan 0.000 0.489 73 F N 2.632 122.603 119.950 0.036 0.000 2.445 73 F HA 0.060 4.572 4.527 -0.025 0.000 0.359 73 F C 1.371 177.352 175.800 0.301 0.000 1.101 73 F CA -0.472 57.599 58.000 0.119 0.000 1.177 73 F CB 0.928 39.937 39.000 0.014 0.000 1.110 73 F HN 0.448 nan 8.300 nan 0.000 0.522 74 V N 0.566 120.770 119.914 0.482 0.000 3.621 74 V HA 0.723 4.828 4.120 -0.025 0.000 0.263 74 V C 0.528 176.730 176.094 0.180 0.000 1.272 74 V CA 0.572 63.076 62.300 0.341 0.000 1.080 74 V CB -0.361 31.567 31.823 0.176 0.000 0.816 74 V HN 0.724 nan 8.190 nan 0.000 0.451 75 A N -0.143 122.808 122.820 0.219 0.000 2.608 75 A HA 0.803 5.108 4.320 -0.025 0.000 0.292 75 A C -1.558 176.107 177.584 0.136 0.000 1.066 75 A CA -0.336 51.623 52.037 -0.130 0.000 0.676 75 A CB 1.807 20.758 19.000 -0.081 0.000 1.277 75 A HN 0.527 nan 8.150 nan 0.000 0.413 76 I N 0.717 121.266 120.570 -0.035 0.000 2.545 76 I HA 0.671 4.826 4.170 -0.025 0.000 0.292 76 I C -0.866 175.363 176.117 0.187 0.000 1.040 76 I CA -0.285 61.111 61.300 0.161 0.000 1.068 76 I CB 2.096 40.243 38.000 0.245 0.000 1.251 76 I HN 0.554 nan 8.210 nan 0.000 0.424 77 S N 4.400 120.253 115.700 0.256 0.000 2.482 77 S HA 0.687 5.142 4.470 -0.025 0.000 0.303 77 S C -0.474 174.277 174.600 0.252 0.000 1.091 77 S CA -0.567 57.780 58.200 0.246 0.000 1.057 77 S CB 1.824 65.204 63.200 0.300 0.000 1.031 77 S HN 0.740 nan 8.310 nan 0.000 0.485 78 T N 0.416 115.109 114.554 0.232 0.000 2.916 78 T HA 0.770 5.105 4.350 -0.025 0.000 0.292 78 T C -1.001 173.811 174.700 0.185 0.000 1.055 78 T CA -0.773 61.460 62.100 0.223 0.000 1.009 78 T CB 1.916 70.894 68.868 0.182 0.000 1.118 78 T HN 0.572 nan 8.240 nan 0.000 0.497 79 Q N -0.031 119.877 119.800 0.180 0.000 2.462 79 Q HA 0.602 4.927 4.340 -0.025 0.000 0.285 79 Q C -0.113 175.991 176.000 0.173 0.000 1.035 79 Q CA -0.925 54.965 55.803 0.145 0.000 0.799 79 Q CB 1.950 30.777 28.738 0.148 0.000 1.452 79 Q HN 1.067 nan 8.270 nan 0.000 0.404 80 G N 0.804 109.702 108.800 0.163 0.000 2.509 80 G HA2 0.290 4.235 3.960 -0.025 0.000 0.269 80 G HA3 0.290 4.235 3.960 -0.025 0.000 0.269 80 G C -0.853 174.188 174.900 0.236 0.000 1.416 80 G CA -0.494 44.768 45.100 0.269 0.000 1.052 80 G HN 0.617 nan 8.290 nan 0.000 0.542 81 R N -0.490 120.171 120.500 0.268 0.000 2.340 81 R HA 0.364 4.689 4.340 -0.025 0.000 0.300 81 R C 1.402 177.827 176.300 0.208 0.000 1.069 81 R CA 0.323 56.553 56.100 0.217 0.000 0.984 81 R CB 0.789 31.196 30.300 0.179 0.000 1.003 81 R HN 0.473 nan 8.270 nan 0.000 0.459 82 G N 2.580 111.492 108.800 0.188 0.000 2.430 82 G HA2 -0.210 3.735 3.960 -0.025 0.000 0.216 82 G HA3 -0.210 3.735 3.960 -0.025 0.000 0.216 82 G C 0.611 175.599 174.900 0.146 0.000 1.146 82 G CA 0.647 45.837 45.100 0.149 0.000 0.793 82 G HN 0.858 nan 8.290 nan 0.000 0.537 83 D N -1.736 118.767 120.400 0.171 0.000 2.398 83 D HA 0.119 4.744 4.640 -0.025 0.000 0.210 83 D C 0.093 176.533 176.300 0.233 0.000 1.094 83 D CA -0.222 53.880 54.000 0.170 0.000 0.839 83 D CB 0.228 41.124 40.800 0.161 0.000 0.963 83 D HN 0.276 nan 8.370 nan 0.000 0.506 84 H N -0.092 119.036 119.070 0.097 0.000 3.046 84 H HA 0.257 4.798 4.556 -0.025 0.000 0.361 84 H C -1.338 174.054 175.328 0.106 0.000 1.235 84 H CA -0.713 55.374 56.048 0.065 0.000 1.146 84 H CB 1.523 31.288 29.762 0.005 0.000 1.859 84 H HN -0.317 nan 8.280 nan 0.000 0.548 85 D N 3.216 123.406 120.400 -0.351 0.000 2.597 85 D HA 0.117 4.742 4.640 -0.025 0.000 0.228 85 D C -0.472 175.530 176.300 -0.496 0.000 1.120 85 D CA 0.445 54.312 54.000 -0.223 0.000 1.083 85 D CB -0.087 40.586 40.800 -0.213 0.000 1.116 85 D HN 0.345 nan 8.370 nan 0.000 0.487 86 Q N 0.945 120.618 119.800 -0.212 0.000 2.345 86 Q HA 0.635 4.960 4.340 -0.025 0.000 0.275 86 Q C -1.124 174.931 176.000 0.092 0.000 1.063 86 Q CA -1.128 54.511 55.803 -0.274 0.000 0.819 86 Q CB 2.437 31.096 28.738 -0.132 0.000 1.356 86 Q HN 0.390 nan 8.270 nan 0.000 0.418 87 W N -0.876 120.454 121.300 0.049 0.000 3.298 87 W HA 0.592 5.237 4.660 -0.025 0.000 0.302 87 W C -2.125 174.464 176.519 0.117 0.000 1.255 87 W CA -0.931 56.458 57.345 0.073 0.000 1.196 87 W CB -0.009 29.493 29.460 0.069 0.000 1.364 87 W HN 0.283 nan 8.180 nan 0.000 0.566 88 V N 2.619 122.771 119.914 0.397 0.000 2.461 88 V HA 0.293 4.398 4.120 -0.025 0.000 0.275 88 V C 1.025 177.362 176.094 0.406 0.000 1.047 88 V CA 0.564 63.071 62.300 0.345 0.000 0.955 88 V CB 1.248 33.238 31.823 0.278 0.000 0.988 88 V HN 0.816 nan 8.190 nan 0.000 0.471 89 T N -0.195 114.566 114.554 0.345 0.000 3.037 89 T HA 0.181 4.516 4.350 -0.025 0.000 0.251 89 T C 0.571 175.397 174.700 0.210 0.000 1.079 89 T CA 0.466 62.744 62.100 0.296 0.000 1.067 89 T CB 0.215 69.222 68.868 0.233 0.000 0.948 89 T HN 0.771 nan 8.240 nan 0.000 0.496 90 S N 0.310 116.142 115.700 0.220 0.000 2.565 90 S HA 0.711 5.166 4.470 -0.025 0.000 0.269 90 S C -1.446 173.316 174.600 0.271 0.000 1.153 90 S CA -1.149 57.140 58.200 0.147 0.000 0.835 90 S CB 1.682 64.921 63.200 0.065 0.000 1.122 90 S HN 0.663 nan 8.310 nan 0.000 0.462 91 Y N -0.909 119.486 120.300 0.157 0.000 2.705 91 Y HA 0.843 5.378 4.550 -0.025 0.000 0.332 91 Y C -1.119 174.894 175.900 0.188 0.000 1.221 91 Y CA -1.262 56.944 58.100 0.176 0.000 1.059 91 Y CB 0.681 39.245 38.460 0.174 0.000 1.298 91 Y HN 0.766 nan 8.280 nan 0.000 0.459 92 K N 1.088 121.753 120.400 0.442 0.000 2.295 92 K HA 0.777 5.082 4.320 -0.025 0.000 0.239 92 K C -1.617 175.281 176.600 0.498 0.000 0.991 92 K CA -0.834 55.670 56.287 0.362 0.000 0.845 92 K CB 2.302 34.934 32.500 0.219 0.000 1.197 92 K HN 0.644 nan 8.250 nan 0.000 0.441 93 L N 1.733 123.212 121.223 0.427 0.000 2.381 93 L HA 0.591 4.916 4.340 -0.025 0.000 0.268 93 L C -0.669 176.419 176.870 0.363 0.000 0.997 93 L CA -0.863 54.224 54.840 0.411 0.000 0.818 93 L CB 2.020 44.280 42.059 0.334 0.000 1.310 93 L HN 0.516 nan 8.230 nan 0.000 0.416 94 R N 2.089 122.817 120.500 0.381 0.000 2.795 94 R HA 0.751 5.076 4.340 -0.025 0.000 0.275 94 R C -1.689 174.926 176.300 0.525 0.000 0.981 94 R CA -0.961 55.352 56.100 0.356 0.000 0.917 94 R CB 2.425 32.904 30.300 0.299 0.000 1.202 94 R HN 0.557 nan 8.270 nan 0.000 0.469 95 Y N -2.645 117.812 120.300 0.262 0.000 2.705 95 Y HA 0.756 5.291 4.550 -0.025 0.000 0.332 95 Y C -1.112 174.491 175.900 -0.493 0.000 1.221 95 Y CA -1.068 56.971 58.100 -0.102 0.000 1.059 95 Y CB 2.066 40.478 38.460 -0.079 0.000 1.298 95 Y HN 0.561 nan 8.280 nan 0.000 0.459 96 T N 1.227 115.430 114.554 -0.584 0.000 2.956 96 T HA 0.391 4.726 4.350 -0.025 0.000 0.312 96 T C -0.891 173.629 174.700 -0.301 0.000 1.151 96 T CA -0.471 61.200 62.100 -0.716 0.000 1.024 96 T CB 1.586 69.535 68.868 -1.532 0.000 1.140 96 T HN 0.862 nan 8.240 nan 0.000 0.473 97 L N 3.556 124.668 121.223 -0.185 0.000 2.286 97 L HA 0.380 4.705 4.340 -0.025 0.000 0.203 97 L C 1.685 178.481 176.870 -0.124 0.000 1.068 97 L CA 1.725 56.498 54.840 -0.111 0.000 0.811 97 L CB 0.008 42.035 42.059 -0.053 0.000 0.989 97 L HN 0.828 nan 8.230 nan 0.000 0.467 98 D N -2.502 117.816 120.400 -0.136 0.000 2.349 98 D HA 0.012 4.637 4.640 -0.025 0.000 0.214 98 D C 0.448 176.696 176.300 -0.087 0.000 1.063 98 D CA 0.194 54.140 54.000 -0.090 0.000 0.847 98 D CB -0.609 40.154 40.800 -0.062 0.000 0.933 98 D HN 0.431 nan 8.370 nan 0.000 0.513 99 N N -1.443 117.161 118.700 -0.160 0.000 2.741 99 N HA -0.174 4.551 4.740 -0.025 0.000 0.251 99 N C 0.195 175.721 175.510 0.027 0.000 1.112 99 N CA 0.713 53.708 53.050 -0.092 0.000 0.750 99 N CB -1.056 37.425 38.487 -0.008 0.000 1.119 99 N HN 0.196 nan 8.380 nan 0.000 0.561 100 V N -1.405 118.503 119.914 -0.011 0.000 3.103 100 V HA 0.142 4.247 4.120 -0.025 0.000 0.229 100 V C 0.416 176.574 176.094 0.107 0.000 1.304 100 V CA 0.445 62.787 62.300 0.070 0.000 1.298 100 V CB 0.344 32.186 31.823 0.032 0.000 1.093 100 V HN 0.253 nan 8.190 nan 0.000 0.489 101 N N 0.261 118.958 118.700 -0.004 0.000 2.444 101 N HA 0.278 5.003 4.740 -0.025 0.000 0.262 101 N C -1.639 173.802 175.510 -0.114 0.000 0.974 101 N CA -0.179 52.873 53.050 0.003 0.000 0.933 101 N CB 1.468 39.938 38.487 -0.028 0.000 1.137 101 N HN 0.276 nan 8.380 nan 0.000 0.498 102 W N 1.812 123.058 121.300 -0.091 0.000 2.469 102 W HA 0.455 5.101 4.660 -0.025 0.000 0.320 102 W C 0.404 176.804 176.519 -0.199 0.000 1.086 102 W CA -0.629 56.635 57.345 -0.135 0.000 1.211 102 W CB 1.167 30.561 29.460 -0.110 0.000 1.298 102 W HN 0.127 nan 8.180 nan 0.000 0.525 103 V N -0.068 119.737 119.914 -0.181 0.000 2.864 103 V HA 0.611 4.716 4.120 -0.025 0.000 0.314 103 V C -0.709 175.241 176.094 -0.239 0.000 1.073 103 V CA -1.393 60.742 62.300 -0.276 0.000 0.956 103 V CB 1.893 33.447 31.823 -0.448 0.000 1.023 103 V HN 0.433 nan 8.190 nan 0.000 0.435 104 E N 2.255 122.389 120.200 -0.110 0.000 2.200 104 E HA 0.366 4.701 4.350 -0.025 0.000 0.283 104 E C -0.931 175.708 176.600 0.066 0.000 1.015 104 E CA -0.377 56.023 56.400 -0.001 0.000 0.819 104 E CB 1.022 30.719 29.700 -0.005 0.000 1.081 104 E HN 0.748 nan 8.360 nan 0.000 0.397 105 Y N 4.361 124.721 120.300 0.099 0.000 2.526 105 Y HA 0.001 4.536 4.550 -0.025 0.000 0.330 105 Y C 0.612 176.591 175.900 0.133 0.000 1.156 105 Y CA -0.172 58.048 58.100 0.199 0.000 1.419 105 Y CB 0.219 38.825 38.460 0.245 0.000 1.250 105 Y HN 0.657 nan 8.280 nan 0.000 0.540 106 N N 4.196 122.536 118.700 -0.600 0.000 2.705 106 N HA -0.327 4.398 4.740 -0.025 0.000 0.255 106 N C -0.374 175.025 175.510 -0.185 0.000 1.008 106 N CA 1.441 54.193 53.050 -0.496 0.000 0.742 106 N CB -1.562 36.471 38.487 -0.756 0.000 0.906 106 N HN 0.860 nan 8.380 nan 0.000 0.541 107 N N -0.818 117.821 118.700 -0.101 0.000 2.708 107 N HA -0.182 4.543 4.740 -0.025 0.000 0.249 107 N C 0.632 176.133 175.510 -0.016 0.000 1.097 107 N CA 2.284 55.306 53.050 -0.046 0.000 0.710 107 N CB -1.342 37.120 38.487 -0.042 0.000 1.032 107 N HN 1.047 nan 8.380 nan 0.000 0.551 108 G N -0.464 108.344 108.800 0.013 0.000 2.171 108 G HA2 -0.353 3.592 3.960 -0.025 0.000 0.238 108 G HA3 -0.353 3.592 3.960 -0.025 0.000 0.238 108 G C -0.239 174.695 174.900 0.056 0.000 1.039 108 G CA 0.234 45.361 45.100 0.045 0.000 0.759 108 G HN 0.732 nan 8.290 nan 0.000 0.501 109 E N -0.253 119.983 120.200 0.060 0.000 2.465 109 E HA 0.200 4.535 4.350 -0.025 0.000 0.260 109 E C 0.584 177.241 176.600 0.095 0.000 0.980 109 E CA -0.260 56.181 56.400 0.067 0.000 0.927 109 E CB 0.194 29.934 29.700 0.068 0.000 0.934 109 E HN 0.412 nan 8.360 nan 0.000 0.459 110 I N 6.337 126.939 120.570 0.052 0.000 2.322 110 I HA 0.120 4.275 4.170 -0.025 0.000 0.292 110 I C 0.069 176.167 176.117 -0.031 0.000 1.060 110 I CA -0.206 61.108 61.300 0.024 0.000 1.309 110 I CB 0.484 38.501 38.000 0.028 0.000 1.415 110 I HN 0.424 nan 8.210 nan 0.000 0.492 111 I N 7.068 127.546 120.570 -0.154 0.000 2.365 111 I HA 0.148 4.303 4.170 -0.025 0.000 0.291 111 I C 0.236 176.190 176.117 -0.272 0.000 1.004 111 I CA -0.416 60.732 61.300 -0.254 0.000 1.311 111 I CB 0.510 38.203 38.000 -0.512 0.000 1.401 111 I HN 0.499 nan 8.210 nan 0.000 0.491 112 N N 5.302 123.931 118.700 -0.117 0.000 2.497 112 N HA 0.382 5.107 4.740 -0.025 0.000 0.271 112 N C 0.055 175.557 175.510 -0.014 0.000 1.142 112 N CA -0.017 53.008 53.050 -0.041 0.000 0.965 112 N CB 1.677 40.163 38.487 -0.002 0.000 1.077 112 N HN 0.758 nan 8.380 nan 0.000 0.462 113 A N 3.283 126.145 122.820 0.071 0.000 3.324 113 A HA 0.410 4.715 4.320 -0.025 0.000 0.196 113 A C 0.081 177.753 177.584 0.147 0.000 1.506 113 A CA -0.266 51.881 52.037 0.183 0.000 1.687 113 A CB -0.134 19.100 19.000 0.390 0.000 1.570 113 A HN 0.640 nan 8.150 nan 0.000 0.533 114 N N -0.213 118.596 118.700 0.182 0.000 2.463 114 N HA 0.487 5.212 4.740 -0.025 0.000 0.270 114 N C -0.286 175.194 175.510 -0.050 0.000 1.205 114 N CA -0.201 52.876 53.050 0.044 0.000 0.974 114 N CB 0.813 39.332 38.487 0.053 0.000 1.197 114 N HN 0.446 nan 8.380 nan 0.000 0.504 115 K N -0.065 120.100 120.400 -0.392 0.000 2.562 115 K HA 0.123 4.428 4.320 -0.025 0.000 0.201 115 K C -1.193 174.697 176.600 -1.183 0.000 1.131 115 K CA -0.096 55.908 56.287 -0.473 0.000 1.059 115 K CB 0.318 32.731 32.500 -0.144 0.000 0.913 115 K HN 0.714 nan 8.250 nan 0.000 0.563 116 D N -1.722 117.611 120.400 -1.779 0.000 2.851 116 D HA 0.140 4.765 4.640 -0.025 0.000 0.339 116 D C 0.494 176.160 176.300 -1.058 0.000 1.347 116 D CA -0.808 52.114 54.000 -1.797 0.000 0.888 116 D CB 0.498 40.864 40.800 -0.724 0.000 1.431 116 D HN -0.255 nan 8.370 nan 0.000 0.509 117 R N -0.744 119.516 120.500 -0.401 0.000 2.075 117 R HA 0.085 4.410 4.340 -0.025 0.000 0.232 117 R C 0.818 177.115 176.300 -0.005 0.000 1.126 117 R CA 1.200 57.307 56.100 0.012 0.000 0.963 117 R CB -0.239 30.124 30.300 0.105 0.000 0.858 117 R HN 0.428 nan 8.270 nan 0.000 0.435 118 N N -0.608 118.054 118.700 -0.063 0.000 2.257 118 N HA 0.075 4.800 4.740 -0.025 0.000 0.200 118 N C -0.325 175.174 175.510 -0.018 0.000 1.163 118 N CA 0.108 53.151 53.050 -0.010 0.000 0.891 118 N CB 0.886 39.374 38.487 0.002 0.000 1.067 118 N HN -0.077 nan 8.380 nan 0.000 0.497 119 S N 1.363 117.024 115.700 -0.065 0.000 2.549 119 S HA 0.325 4.780 4.470 -0.025 0.000 0.279 119 S C 0.529 175.123 174.600 -0.009 0.000 1.321 119 S CA -0.253 57.920 58.200 -0.045 0.000 1.054 119 S CB 0.978 64.129 63.200 -0.081 0.000 0.899 119 S HN 0.088 nan 8.310 nan 0.000 0.497 120 I N 3.045 123.626 120.570 0.019 0.000 2.342 120 I HA 0.267 4.422 4.170 -0.025 0.000 0.291 120 I C -0.523 175.624 176.117 0.050 0.000 1.010 120 I CA -0.494 60.839 61.300 0.054 0.000 1.308 120 I CB 1.114 39.155 38.000 0.067 0.000 1.400 120 I HN 0.232 nan 8.210 nan 0.000 0.488 121 V N 5.437 125.401 119.914 0.082 0.000 2.384 121 V HA 0.384 4.489 4.120 -0.025 0.000 0.287 121 V C -0.010 176.150 176.094 0.109 0.000 1.020 121 V CA -0.377 61.974 62.300 0.085 0.000 0.850 121 V CB 1.637 33.524 31.823 0.106 0.000 0.987 121 V HN 0.722 nan 8.190 nan 0.000 0.436 122 T N 6.288 120.878 114.554 0.060 0.000 2.792 122 T HA 0.585 4.920 4.350 -0.025 0.000 0.280 122 T C -0.458 174.230 174.700 -0.020 0.000 0.990 122 T CA -0.331 61.788 62.100 0.032 0.000 0.960 122 T CB 1.088 69.946 68.868 -0.016 0.000 0.939 122 T HN 0.270 nan 8.240 nan 0.000 0.439 123 I N 3.944 124.475 120.570 -0.065 0.000 2.359 123 I HA 0.362 4.517 4.170 -0.025 0.000 0.294 123 I C 0.210 176.037 176.117 -0.484 0.000 0.987 123 I CA -0.853 60.335 61.300 -0.187 0.000 1.225 123 I CB 1.270 39.204 38.000 -0.110 0.000 1.366 123 I HN 0.541 nan 8.210 nan 0.000 0.466 124 N N 5.864 124.341 118.700 -0.373 0.000 2.430 124 N HA 0.442 5.167 4.740 -0.025 0.000 0.292 124 N C -1.178 174.145 175.510 -0.312 0.000 1.051 124 N CA -0.364 52.457 53.050 -0.382 0.000 0.917 124 N CB 1.874 40.274 38.487 -0.145 0.000 1.164 124 N HN 0.192 nan 8.380 nan 0.000 0.484 125 F N 0.997 120.996 119.950 0.081 0.000 2.388 125 F HA 0.330 4.842 4.527 -0.025 0.000 0.358 125 F C 0.471 176.334 175.800 0.105 0.000 1.122 125 F CA -1.001 57.064 58.000 0.109 0.000 1.056 125 F CB 0.643 39.690 39.000 0.079 0.000 1.155 125 F HN 0.293 nan 8.300 nan 0.000 0.461 126 N N 4.404 123.276 118.700 0.286 0.000 2.504 126 N HA 0.464 5.189 4.740 -0.025 0.000 0.280 126 N C -2.558 173.060 175.510 0.179 0.000 1.052 126 N CA -1.543 51.620 53.050 0.188 0.000 0.887 126 N CB 1.410 39.970 38.487 0.121 0.000 1.323 126 N HN 0.283 nan 8.380 nan 0.000 0.509 127 P HA 0.426 nan 4.420 nan 0.000 0.273 127 P C -2.735 174.680 177.300 0.190 0.000 1.250 127 P CA -1.015 62.172 63.100 0.145 0.000 0.793 127 P CB -0.349 31.420 31.700 0.114 0.000 1.011 128 P HA 0.092 nan 4.420 nan 0.000 0.265 128 P C -0.028 177.314 177.300 0.071 0.000 1.187 128 P CA 0.410 63.629 63.100 0.198 0.000 0.766 128 P CB 0.199 32.024 31.700 0.207 0.000 0.820 129 I N 2.790 123.313 120.570 -0.078 0.000 2.471 129 I HA 0.074 4.229 4.170 -0.025 0.000 0.286 129 I C 1.123 177.065 176.117 -0.292 0.000 1.079 129 I CA 0.029 61.091 61.300 -0.397 0.000 1.398 129 I CB 0.233 37.728 38.000 -0.842 0.000 1.403 129 I HN 0.197 nan 8.210 nan 0.000 0.530 130 K N 6.676 126.890 120.400 -0.311 0.000 2.281 130 K HA 0.741 5.046 4.320 -0.025 0.000 0.272 130 K C -1.154 175.309 176.600 -0.229 0.000 1.048 130 K CA -0.330 55.762 56.287 -0.325 0.000 0.898 130 K CB 1.027 33.381 32.500 -0.243 0.000 1.128 130 K HN 0.755 nan 8.250 nan 0.000 0.460 131 A N 4.041 126.727 122.820 -0.224 0.000 2.589 131 A HA 0.370 4.675 4.320 -0.025 0.000 0.296 131 A C -0.211 177.327 177.584 -0.076 0.000 1.062 131 A CA -0.804 51.193 52.037 -0.066 0.000 0.686 131 A CB 1.504 20.541 19.000 0.062 0.000 1.282 131 A HN 0.888 nan 8.150 nan 0.000 0.404 132 R N 0.112 120.573 120.500 -0.064 0.000 2.140 132 R HA 0.249 4.574 4.340 -0.025 0.000 0.213 132 R C -0.059 176.261 176.300 0.033 0.000 1.059 132 R CA 1.132 57.208 56.100 -0.040 0.000 1.000 132 R CB 0.240 30.504 30.300 -0.061 0.000 0.910 132 R HN 0.633 nan 8.270 nan 0.000 0.455 133 S N -0.139 115.559 115.700 -0.004 0.000 2.569 133 S HA 0.547 5.002 4.470 -0.025 0.000 0.280 133 S C -1.125 173.512 174.600 0.061 0.000 1.111 133 S CA -0.677 57.564 58.200 0.068 0.000 0.887 133 S CB 2.660 65.922 63.200 0.103 0.000 1.095 133 S HN 0.169 nan 8.310 nan 0.000 0.476 134 I N 1.060 121.747 120.570 0.195 0.000 2.827 134 I HA 0.786 4.941 4.170 -0.025 0.000 0.298 134 I C -1.661 174.647 176.117 0.318 0.000 1.235 134 I CA -0.579 60.850 61.300 0.215 0.000 1.021 134 I CB 1.677 39.615 38.000 -0.103 0.000 1.259 134 I HN 0.796 nan 8.210 nan 0.000 0.427 135 A N 7.429 130.476 122.820 0.379 0.000 2.374 135 A HA 0.673 4.978 4.320 -0.025 0.000 0.305 135 A C -1.411 176.309 177.584 0.226 0.000 1.053 135 A CA -0.510 51.670 52.037 0.238 0.000 0.726 135 A CB 1.355 20.432 19.000 0.127 0.000 1.229 135 A HN 0.751 nan 8.150 nan 0.000 0.431 136 I N 2.547 123.117 120.570 0.000 0.000 2.353 136 I HA 0.400 4.555 4.170 -0.025 0.000 0.293 136 I C -0.721 175.329 176.117 -0.112 0.000 0.992 136 I CA -0.385 60.874 61.300 -0.068 0.000 1.268 136 I CB 0.529 38.269 38.000 -0.434 0.000 1.387 136 I HN 0.681 nan 8.210 nan 0.000 0.478 137 H N 7.531 126.679 119.070 0.130 0.000 2.736 137 H HA 0.323 4.864 4.556 -0.025 0.000 0.271 137 H C -2.450 173.025 175.328 0.245 0.000 1.184 137 H CA -1.686 54.478 56.048 0.193 0.000 1.378 137 H CB 0.911 30.783 29.762 0.184 0.000 1.428 137 H HN 0.385 nan 8.280 nan 0.000 0.500 138 P HA -0.052 nan 4.420 nan 0.000 0.264 138 P C 0.765 178.246 177.300 0.303 0.000 1.183 138 P CA 0.253 63.538 63.100 0.309 0.000 0.763 138 P CB 1.213 33.056 31.700 0.238 0.000 0.807 139 Q N 0.544 120.518 119.800 0.290 0.000 2.511 139 Q HA 0.110 4.435 4.340 -0.025 0.000 0.236 139 Q C 0.707 176.816 176.000 0.181 0.000 0.893 139 Q CA 1.196 57.130 55.803 0.218 0.000 0.947 139 Q CB 0.180 29.017 28.738 0.165 0.000 1.110 139 Q HN 0.585 nan 8.270 nan 0.000 0.591 140 T N -1.111 113.543 114.554 0.167 0.000 2.906 140 T HA 0.694 5.029 4.350 -0.025 0.000 0.295 140 T C -0.800 173.965 174.700 0.109 0.000 1.075 140 T CA -0.778 61.321 62.100 -0.001 0.000 1.005 140 T CB 1.800 70.633 68.868 -0.058 0.000 1.136 140 T HN 0.144 nan 8.240 nan 0.000 0.498 141 Y N -1.208 119.091 120.300 -0.002 0.000 2.624 141 Y HA 0.599 5.134 4.550 -0.025 0.000 0.334 141 Y C -0.920 174.885 175.900 -0.159 0.000 1.155 141 Y CA -1.371 56.699 58.100 -0.050 0.000 1.046 141 Y CB 1.240 39.646 38.460 -0.091 0.000 1.316 141 Y HN 0.795 nan 8.280 nan 0.000 0.457 142 N N 2.448 121.031 118.700 -0.196 0.000 2.439 142 N HA 0.221 4.946 4.740 -0.025 0.000 0.249 142 N C -0.421 174.859 175.510 -0.384 0.000 1.003 142 N CA 0.241 52.999 53.050 -0.486 0.000 0.942 142 N CB 0.360 38.096 38.487 -1.252 0.000 1.115 142 N HN 0.944 nan 8.380 nan 0.000 0.505 143 N N 1.513 120.113 118.700 -0.166 0.000 1.710 143 N HA -0.253 4.472 4.740 -0.025 0.000 0.213 143 N C -0.646 174.873 175.510 0.014 0.000 1.023 143 N CA 1.678 54.658 53.050 -0.116 0.000 4.075 143 N CB -0.984 37.332 38.487 -0.284 0.000 0.686 143 N HN 0.858 nan 8.380 nan 0.000 0.276 144 H N -0.780 118.197 119.070 -0.155 0.000 3.037 144 H HA 0.596 5.137 4.556 -0.025 0.000 0.355 144 H C -0.694 174.387 175.328 -0.411 0.000 1.263 144 H CA -0.600 55.248 56.048 -0.333 0.000 1.129 144 H CB 1.049 30.613 29.762 -0.330 0.000 1.861 144 H HN 0.036 nan 8.280 nan 0.000 0.546 145 I N 3.372 123.517 120.570 -0.709 0.000 2.453 145 I HA 0.116 4.271 4.170 -0.025 0.000 0.300 145 I C -0.460 175.457 176.117 -0.334 0.000 1.159 145 I CA 0.697 61.703 61.300 -0.490 0.000 1.379 145 I CB -0.375 37.240 38.000 -0.641 0.000 1.460 145 I HN 0.315 nan 8.210 nan 0.000 0.601 146 S N 7.032 122.646 115.700 -0.143 0.000 2.571 146 S HA 0.822 5.277 4.470 -0.025 0.000 0.284 146 S C -0.645 173.992 174.600 0.061 0.000 1.128 146 S CA -0.690 57.446 58.200 -0.106 0.000 0.970 146 S CB 2.178 65.351 63.200 -0.045 0.000 1.039 146 S HN 0.445 nan 8.310 nan 0.000 0.485 147 L N 0.234 121.528 121.223 0.117 0.000 2.540 147 L HA 0.790 5.115 4.340 -0.025 0.000 0.256 147 L C -0.980 176.001 176.870 0.185 0.000 1.001 147 L CA -0.973 53.963 54.840 0.159 0.000 0.843 147 L CB 1.556 43.673 42.059 0.098 0.000 1.436 147 L HN 0.472 nan 8.230 nan 0.000 0.410 148 R N 1.051 121.675 120.500 0.207 0.000 2.832 148 R HA 0.846 5.171 4.340 -0.025 0.000 0.271 148 R C -1.670 174.851 176.300 0.368 0.000 0.996 148 R CA -0.514 55.753 56.100 0.278 0.000 0.977 148 R CB 2.105 32.557 30.300 0.254 0.000 1.168 148 R HN 0.843 nan 8.270 nan 0.000 0.482 149 W N 0.353 121.680 121.300 0.045 0.000 3.059 149 W HA 0.580 5.225 4.660 -0.025 0.000 0.329 149 W C -1.850 174.649 176.519 -0.034 0.000 1.246 149 W CA -1.045 56.302 57.345 0.004 0.000 1.190 149 W CB 0.598 30.032 29.460 -0.043 0.000 1.423 149 W HN 0.526 nan 8.180 nan 0.000 0.571 150 E N 1.100 121.237 120.200 -0.106 0.000 2.331 150 E HA 0.702 5.037 4.350 -0.025 0.000 0.275 150 E C -2.069 174.200 176.600 -0.552 0.000 0.895 150 E CA -0.627 55.493 56.400 -0.467 0.000 0.753 150 E CB 2.077 31.523 29.700 -0.423 0.000 1.216 150 E HN 0.531 nan 8.360 nan 0.000 0.434 151 L N 3.947 124.750 121.223 -0.701 0.000 2.322 151 L HA 0.532 4.857 4.340 -0.025 0.000 0.281 151 L C -1.005 175.628 176.870 -0.396 0.000 1.014 151 L CA -0.914 53.662 54.840 -0.440 0.000 0.815 151 L CB 1.028 42.814 42.059 -0.454 0.000 1.247 151 L HN 0.589 nan 8.230 nan 0.000 0.421 152 Y N 1.960 122.346 120.300 0.143 0.000 2.341 152 Y HA 0.695 5.230 4.550 -0.025 0.000 0.338 152 Y C 0.280 176.313 175.900 0.221 0.000 0.965 152 Y CA -0.609 57.571 58.100 0.133 0.000 1.108 152 Y CB 1.937 40.436 38.460 0.065 0.000 1.180 152 Y HN 0.578 nan 8.280 nan 0.000 0.458 153 A N 3.437 126.394 122.820 0.228 0.000 2.384 153 A HA 0.772 5.077 4.320 -0.025 0.000 0.312 153 A C -0.939 176.674 177.584 0.048 0.000 1.113 153 A CA -0.936 51.138 52.037 0.061 0.000 0.779 153 A CB 0.996 19.879 19.000 -0.195 0.000 1.307 153 A HN 0.798 nan 8.150 nan 0.000 0.436 154 L N 1.662 122.897 121.223 0.019 0.000 2.485 154 L HA 0.224 4.549 4.340 -0.025 0.000 0.275 154 L C -1.836 175.017 176.870 -0.028 0.000 1.207 154 L CA -1.299 53.540 54.840 -0.002 0.000 0.855 154 L CB 0.076 42.114 42.059 -0.034 0.000 1.114 154 L HN 0.474 nan 8.230 nan 0.000 0.485 155 P HA 0.077 nan 4.420 nan 0.000 0.272 155 P C -0.509 176.743 177.300 -0.081 0.000 1.223 155 P CA -0.437 62.632 63.100 -0.051 0.000 0.784 155 P CB 0.489 32.159 31.700 -0.050 0.000 0.923 156 V N 3.069 122.933 119.914 -0.084 0.000 2.740 156 V HA 0.010 4.115 4.120 -0.025 0.000 0.303 156 V C 1.090 177.073 176.094 -0.185 0.000 1.054 156 V CA 0.145 62.380 62.300 -0.109 0.000 1.106 156 V CB -0.194 31.582 31.823 -0.078 0.000 0.957 156 V HN 0.444 nan 8.190 nan 0.000 0.486 157 K N 2.644 122.857 120.400 -0.312 0.000 2.185 157 K HA 0.186 4.491 4.320 -0.025 0.000 0.271 157 K C 1.551 177.871 176.600 -0.467 0.000 1.013 157 K CA 0.411 56.361 56.287 -0.562 0.000 0.943 157 K CB 1.189 32.926 32.500 -1.271 0.000 0.998 157 K HN 0.875 nan 8.250 nan 0.000 0.468 158 S N 1.319 116.793 115.700 -0.376 0.000 2.402 158 S HA -0.235 4.220 4.470 -0.025 0.000 0.233 158 S C 1.672 176.226 174.600 -0.077 0.000 1.030 158 S CA 1.576 59.662 58.200 -0.190 0.000 1.003 158 S CB -0.673 62.432 63.200 -0.159 0.000 0.813 158 S HN 0.675 nan 8.310 nan 0.000 0.477 159 Y N 2.312 122.622 120.300 0.017 0.000 2.490 159 Y HA 0.544 5.079 4.550 -0.025 0.000 0.281 159 Y C 0.322 176.346 175.900 0.206 0.000 1.174 159 Y CA -1.194 56.990 58.100 0.140 0.000 1.295 159 Y CB -1.251 37.232 38.460 0.037 0.000 1.062 159 Y HN 0.154 nan 8.280 nan 0.000 0.522 160 S N 0.682 116.494 115.700 0.187 0.000 2.610 160 S HA 0.204 4.659 4.470 -0.025 0.000 0.273 160 S C -0.070 174.608 174.600 0.129 0.000 1.274 160 S CA -0.562 57.748 58.200 0.184 0.000 1.023 160 S CB 0.368 63.599 63.200 0.050 0.000 0.962 160 S HN 0.551 nan 8.310 nan 0.000 0.523 161 N N 0.410 119.168 118.700 0.097 0.000 2.714 161 N HA -0.118 4.607 4.740 -0.025 0.000 0.253 161 N C -2.656 172.866 175.510 0.020 0.000 1.024 161 N CA 0.513 53.590 53.050 0.046 0.000 0.726 161 N CB -1.344 37.161 38.487 0.030 0.000 0.908 161 N HN 0.519 nan 8.380 nan 0.000 0.542 162 P HA 0.218 nan 4.420 nan 0.000 0.277 162 P C -0.393 176.835 177.300 -0.120 0.000 1.240 162 P CA -0.197 62.812 63.100 -0.152 0.000 0.798 162 P CB 1.112 32.610 31.700 -0.336 0.000 0.979 163 S N 0.114 115.740 115.700 -0.123 0.000 2.578 163 S HA 0.511 4.966 4.470 -0.025 0.000 0.283 163 S C -0.111 174.485 174.600 -0.007 0.000 1.195 163 S CA -0.558 57.633 58.200 -0.014 0.000 1.050 163 S CB 0.959 64.219 63.200 0.100 0.000 1.012 163 S HN 0.284 nan 8.310 nan 0.000 0.511 164 V N 2.551 122.490 119.914 0.041 0.000 2.760 164 V HA 0.492 4.597 4.120 -0.025 0.000 0.309 164 V C -0.741 175.384 176.094 0.053 0.000 1.077 164 V CA -0.698 61.621 62.300 0.032 0.000 0.910 164 V CB 1.992 33.797 31.823 -0.031 0.000 1.008 164 V HN 0.835 nan 8.190 nan 0.000 0.424 165 Q N 2.054 121.915 119.800 0.101 0.000 2.397 165 Q HA 0.834 5.159 4.340 -0.025 0.000 0.275 165 Q C -1.338 174.683 176.000 0.035 0.000 1.090 165 Q CA -0.778 55.043 55.803 0.030 0.000 0.809 165 Q CB 3.209 31.900 28.738 -0.078 0.000 1.362 165 Q HN 0.754 nan 8.270 nan 0.000 0.431 166 V N -2.246 117.615 119.914 -0.088 0.000 3.040 166 V HA 1.059 5.164 4.120 -0.025 0.000 0.312 166 V C -0.406 175.356 176.094 -0.554 0.000 1.115 166 V CA -0.290 61.778 62.300 -0.386 0.000 0.998 166 V CB 1.829 33.520 31.823 -0.220 0.000 1.042 166 V HN 0.909 nan 8.190 nan 0.000 0.433 167 G N 1.698 109.890 108.800 -1.013 0.000 2.489 167 G HA2 0.662 4.607 3.960 -0.025 0.000 0.305 167 G HA3 0.662 4.607 3.960 -0.025 0.000 0.305 167 G C -1.579 173.206 174.900 -0.192 0.000 1.311 167 G CA -0.069 44.749 45.100 -0.469 0.000 0.813 167 G HN 1.484 nan 8.290 nan 0.000 0.480 168 E N -1.936 118.363 120.200 0.164 0.000 2.367 168 E HA 0.721 5.056 4.350 -0.025 0.000 0.273 168 E C -1.964 174.838 176.600 0.337 0.000 0.903 168 E CA -1.120 55.433 56.400 0.255 0.000 0.764 168 E CB 2.861 32.646 29.700 0.142 0.000 1.252 168 E HN 1.087 nan 8.360 nan 0.000 0.446 169 V N 1.394 121.534 119.914 0.377 0.000 2.851 169 V HA 0.613 4.718 4.120 -0.025 0.000 0.307 169 V C -1.574 174.792 176.094 0.453 0.000 1.129 169 V CA -0.205 62.315 62.300 0.367 0.000 0.932 169 V CB 2.240 34.275 31.823 0.353 0.000 1.024 169 V HN 0.845 nan 8.190 nan 0.000 0.426 170 S N 5.031 120.897 115.700 0.277 0.000 2.634 170 S HA 0.608 5.063 4.470 -0.025 0.000 0.296 170 S C 0.864 175.297 174.600 -0.278 0.000 1.104 170 S CA -0.622 57.628 58.200 0.083 0.000 0.920 170 S CB 1.932 65.135 63.200 0.006 0.000 1.111 170 S HN 0.694 nan 8.310 nan 0.000 0.493 171 I N 1.356 121.520 120.570 -0.676 0.000 2.202 171 I HA 0.001 4.156 4.170 -0.025 0.000 0.242 171 I C 2.052 177.974 176.117 -0.325 0.000 1.091 171 I CA 1.297 62.158 61.300 -0.733 0.000 1.368 171 I CB -0.598 37.005 38.000 -0.662 0.000 1.058 171 I HN 0.975 nan 8.210 nan 0.000 0.410 172 G N 1.200 109.865 108.800 -0.226 0.000 2.184 172 G HA2 -0.280 3.665 3.960 -0.025 0.000 0.264 172 G HA3 -0.280 3.665 3.960 -0.025 0.000 0.264 172 G C -0.052 174.763 174.900 -0.141 0.000 0.975 172 G CA 0.703 45.721 45.100 -0.136 0.000 0.642 172 G HN 0.593 nan 8.290 nan 0.000 0.536 173 D N -2.899 117.388 120.400 -0.189 0.000 2.825 173 D HA 0.503 5.128 4.640 -0.025 0.000 0.327 173 D C 0.583 176.724 176.300 -0.264 0.000 1.277 173 D CA -1.022 52.858 54.000 -0.201 0.000 0.950 173 D CB -0.051 40.663 40.800 -0.144 0.000 1.438 173 D HN -0.106 nan 8.370 nan 0.000 0.526 174 R N 0.059 120.405 120.500 -0.257 0.000 2.555 174 R HA 0.304 4.629 4.340 -0.025 0.000 0.272 174 R C 0.888 177.091 176.300 -0.162 0.000 1.089 174 R CA -0.144 55.789 56.100 -0.279 0.000 1.126 174 R CB -0.555 29.569 30.300 -0.294 0.000 1.250 174 R HN 0.367 nan 8.270 nan 0.000 0.551 175 S N 0.834 116.454 115.700 -0.133 0.000 2.383 175 S HA -0.024 4.431 4.470 -0.025 0.000 0.229 175 S C 1.611 176.186 174.600 -0.042 0.000 1.030 175 S CA 0.919 59.072 58.200 -0.078 0.000 1.002 175 S CB 0.070 63.225 63.200 -0.075 0.000 0.829 175 S HN 0.344 nan 8.310 nan 0.000 0.467 176 L N 1.085 122.282 121.223 -0.043 0.000 2.667 176 L HA 0.249 4.574 4.340 -0.025 0.000 0.232 176 L C 1.147 178.024 176.870 0.013 0.000 1.138 176 L CA 0.047 54.895 54.840 0.013 0.000 0.921 176 L CB -0.234 41.857 42.059 0.054 0.000 1.180 176 L HN 0.169 nan 8.230 nan 0.000 0.487 177 N N 0.615 119.298 118.700 -0.029 0.000 2.434 177 N HA -0.036 4.689 4.740 -0.025 0.000 0.196 177 N C -0.093 175.417 175.510 -0.000 0.000 1.183 177 N CA 0.064 53.105 53.050 -0.015 0.000 0.849 177 N CB 0.355 38.794 38.487 -0.080 0.000 0.992 177 N HN 0.334 nan 8.380 nan 0.000 0.460 178 S N -3.025 112.678 115.700 0.005 0.000 2.595 178 S HA 0.773 5.228 4.470 -0.025 0.000 0.270 178 S C -0.182 174.428 174.600 0.017 0.000 1.145 178 S CA -0.286 57.917 58.200 0.004 0.000 0.825 178 S CB 1.415 64.610 63.200 -0.008 0.000 1.107 178 S HN 0.397 nan 8.310 nan 0.000 0.461 179 G N -0.121 108.690 108.800 0.018 0.000 2.525 179 G HA2 0.380 4.325 3.960 -0.025 0.000 0.685 179 G HA3 0.380 4.325 3.960 -0.025 0.000 0.685 179 G C -0.496 174.427 174.900 0.038 0.000 1.290 179 G CA -0.028 45.088 45.100 0.027 0.000 0.915 179 G HN 1.932 nan 8.290 nan 0.000 0.548 180 T N -0.869 113.713 114.554 0.046 0.000 2.909 180 T HA 0.865 5.200 4.350 -0.025 0.000 0.299 180 T C 0.659 175.404 174.700 0.074 0.000 1.073 180 T CA 1.669 63.801 62.100 0.053 0.000 0.999 180 T CB 1.089 69.981 68.868 0.041 0.000 1.098 180 T HN 2.923 nan 8.240 nan 0.000 0.477 181 G N 2.338 111.197 108.800 0.098 0.000 2.760 181 G HA2 -0.123 3.822 3.960 -0.025 0.000 0.246 181 G HA3 -0.123 3.822 3.960 -0.025 0.000 0.246 181 G C -0.247 174.759 174.900 0.176 0.000 1.359 181 G CA -0.355 44.822 45.100 0.129 0.000 0.861 181 G HN 1.228 nan 8.290 nan 0.000 0.541 182 S N 0.781 116.589 115.700 0.181 0.000 2.546 182 S HA 0.409 4.864 4.470 -0.025 0.000 0.290 182 S C 0.696 175.385 174.600 0.148 0.000 1.262 182 S CA 0.515 58.830 58.200 0.191 0.000 1.083 182 S CB 0.199 63.458 63.200 0.098 0.000 0.859 182 S HN 0.663 nan 8.310 nan 0.000 0.495 183 R N 1.566 122.175 120.500 0.181 0.000 2.621 183 R HA 0.617 4.942 4.340 -0.025 0.000 0.284 183 R C -0.526 175.869 176.300 0.157 0.000 0.998 183 R CA -0.692 55.491 56.100 0.138 0.000 0.895 183 R CB 2.111 32.484 30.300 0.121 0.000 1.195 183 R HN 0.676 nan 8.270 nan 0.000 0.450 184 T N -0.609 114.018 114.554 0.121 0.000 2.896 184 T HA 0.714 5.049 4.350 -0.025 0.000 0.297 184 T C -0.631 174.135 174.700 0.110 0.000 1.108 184 T CA -0.800 61.381 62.100 0.135 0.000 1.004 184 T CB 1.657 70.585 68.868 0.101 0.000 1.159 184 T HN 0.524 nan 8.240 nan 0.000 0.499 185 I N 1.124 121.781 120.570 0.144 0.000 2.769 185 I HA 0.701 4.856 4.170 -0.025 0.000 0.298 185 I C -1.607 174.594 176.117 0.141 0.000 1.128 185 I CA -1.278 60.081 61.300 0.098 0.000 1.031 185 I CB 2.134 40.160 38.000 0.042 0.000 1.235 185 I HN 0.629 nan 8.210 nan 0.000 0.423 186 V N 6.700 126.628 119.914 0.024 0.000 2.417 186 V HA 0.586 4.691 4.120 -0.025 0.000 0.291 186 V C -0.332 175.655 176.094 -0.177 0.000 1.024 186 V CA -0.722 61.531 62.300 -0.078 0.000 0.861 186 V CB 1.527 33.230 31.823 -0.200 0.000 0.985 186 V HN 0.572 nan 8.190 nan 0.000 0.436 187 R N 3.312 123.754 120.500 -0.096 0.000 2.338 187 R HA 0.433 4.758 4.340 -0.025 0.000 0.317 187 R C -0.448 175.641 176.300 -0.351 0.000 0.968 187 R CA -0.594 55.418 56.100 -0.145 0.000 0.849 187 R CB 1.056 31.422 30.300 0.111 0.000 1.128 187 R HN 0.710 nan 8.270 nan 0.000 0.448 188 H N 1.853 120.841 119.070 -0.136 0.000 2.690 188 H HA 0.221 4.763 4.556 -0.024 0.000 0.314 188 H C -0.088 175.058 175.328 -0.303 0.000 1.069 188 H CA -0.250 55.660 56.048 -0.231 0.000 1.436 188 H CB 1.291 30.961 29.762 -0.152 0.000 1.462 188 H HN 0.098 nan 8.280 nan 0.000 0.511 189 V N 4.906 124.558 119.914 -0.437 0.000 2.409 189 V HA 0.170 4.275 4.120 -0.025 0.000 0.291 189 V C 0.238 176.078 176.094 -0.422 0.000 1.020 189 V CA -0.903 61.111 62.300 -0.476 0.000 0.848 189 V CB 1.710 32.986 31.823 -0.912 0.000 0.990 189 V HN 0.618 nan 8.190 nan 0.000 0.430 190 K N 4.255 124.528 120.400 -0.211 0.000 2.211 190 K HA 0.514 4.819 4.320 -0.025 0.000 0.275 190 K C -0.772 175.805 176.600 -0.038 0.000 1.024 190 K CA -0.489 55.694 56.287 -0.173 0.000 0.887 190 K CB 1.132 33.597 32.500 -0.057 0.000 1.084 190 K HN 0.400 nan 8.250 nan 0.000 0.463 191 F N 3.206 123.243 119.950 0.145 0.000 2.563 191 F HA 0.069 4.580 4.527 -0.025 0.000 0.363 191 F C -1.013 174.827 175.800 0.066 0.000 1.123 191 F CA -1.874 56.224 58.000 0.164 0.000 1.307 191 F CB -0.191 38.880 39.000 0.118 0.000 1.115 191 F HN 0.472 nan 8.300 nan 0.000 0.592 192 P HA -0.115 nan 4.420 nan 0.000 0.216 192 P C -0.272 177.062 177.300 0.056 0.000 1.150 192 P CA 1.267 64.437 63.100 0.116 0.000 0.837 192 P CB 0.199 31.947 31.700 0.080 0.000 0.786 193 V N -0.794 119.123 119.914 0.005 0.000 2.735 193 V HA 0.197 4.302 4.120 -0.025 0.000 0.310 193 V C 0.039 176.083 176.094 -0.084 0.000 1.061 193 V CA -1.257 61.009 62.300 -0.056 0.000 0.913 193 V CB 2.151 33.901 31.823 -0.122 0.000 1.005 193 V HN -0.089 nan 8.190 nan 0.000 0.428 194 E N 2.449 122.645 120.200 -0.006 0.000 2.415 194 E HA 0.179 4.514 4.350 -0.025 0.000 0.263 194 E C -0.936 175.651 176.600 -0.021 0.000 0.995 194 E CA -0.199 56.239 56.400 0.062 0.000 0.915 194 E CB 0.429 30.182 29.700 0.090 0.000 0.951 194 E HN 0.435 nan 8.360 nan 0.000 0.449 195 F N 3.265 123.274 119.950 0.099 0.000 2.440 195 F HA 0.050 4.562 4.527 -0.025 0.000 0.323 195 F C 1.353 177.175 175.800 0.037 0.000 1.192 195 F CA -0.115 57.898 58.000 0.022 0.000 1.252 195 F CB 0.463 39.450 39.000 -0.021 0.000 1.214 195 F HN 0.504 nan 8.300 nan 0.000 0.578 196 L N 0.097 121.471 121.223 0.252 0.000 2.307 196 L HA 0.059 4.384 4.340 -0.025 0.000 0.211 196 L C 0.694 177.636 176.870 0.120 0.000 1.099 196 L CA 0.477 55.403 54.840 0.143 0.000 0.816 196 L CB -0.382 41.737 42.059 0.100 0.000 0.952 196 L HN 0.662 nan 8.230 nan 0.000 0.455 197 S N -2.058 113.713 115.700 0.117 0.000 2.740 197 S HA 0.537 4.992 4.470 -0.025 0.000 0.300 197 S C -0.533 174.082 174.600 0.025 0.000 1.147 197 S CA -0.856 57.383 58.200 0.064 0.000 0.871 197 S CB 1.937 65.158 63.200 0.036 0.000 1.173 197 S HN -0.215 nan 8.310 nan 0.000 0.510 198 V N 3.545 123.464 119.914 0.008 0.000 2.455 198 V HA 0.383 4.488 4.120 -0.025 0.000 0.273 198 V C -1.722 174.295 176.094 -0.129 0.000 1.045 198 V CA -1.088 61.207 62.300 -0.009 0.000 0.976 198 V CB 0.339 32.181 31.823 0.032 0.000 0.993 198 V HN 0.804 nan 8.190 nan 0.000 0.475 199 P HA 0.431 nan 4.420 nan 0.000 0.279 199 P C -0.634 176.551 177.300 -0.191 0.000 1.276 199 P CA -0.573 62.253 63.100 -0.457 0.000 0.801 199 P CB 1.080 32.155 31.700 -1.041 0.000 1.127 200 I N -1.945 118.546 120.570 -0.132 0.000 2.677 200 I HA 0.496 4.651 4.170 -0.025 0.000 0.305 200 I C -0.485 175.546 176.117 -0.143 0.000 0.988 200 I CA -0.791 60.470 61.300 -0.064 0.000 1.260 200 I CB 0.681 38.717 38.000 0.059 0.000 1.410 200 I HN -0.026 nan 8.210 nan 0.000 0.523 201 V N 3.984 123.797 119.914 -0.168 0.000 2.443 201 V HA 0.467 4.572 4.120 -0.025 0.000 0.293 201 V C -0.020 175.978 176.094 -0.159 0.000 1.021 201 V CA -0.349 61.797 62.300 -0.256 0.000 0.848 201 V CB 0.911 32.317 31.823 -0.694 0.000 0.998 201 V HN 0.901 nan 8.190 nan 0.000 0.424 202 S N 5.744 121.414 115.700 -0.050 0.000 2.578 202 S HA 0.811 5.266 4.470 -0.025 0.000 0.283 202 S C -0.267 174.373 174.600 0.066 0.000 1.195 202 S CA -0.457 57.746 58.200 0.005 0.000 1.050 202 S CB 1.236 64.456 63.200 0.033 0.000 1.012 202 S HN 0.731 nan 8.310 nan 0.000 0.511 203 I N -0.934 119.687 120.570 0.085 0.000 2.769 203 I HA 0.995 5.150 4.170 -0.025 0.000 0.298 203 I C -0.291 175.994 176.117 0.281 0.000 1.128 203 I CA -0.956 60.454 61.300 0.183 0.000 1.031 203 I CB 2.208 40.228 38.000 0.035 0.000 1.235 203 I HN 0.676 nan 8.210 nan 0.000 0.423 204 G N 2.921 111.967 108.800 0.411 0.000 2.731 204 G HA2 0.480 4.425 3.960 -0.025 0.000 0.298 204 G HA3 0.480 4.425 3.960 -0.025 0.000 0.298 204 G C -1.557 173.538 174.900 0.324 0.000 1.424 204 G CA -0.614 44.709 45.100 0.372 0.000 1.029 204 G HN 0.883 nan 8.290 nan 0.000 0.518 205 C N 2.017 121.393 119.300 0.127 0.000 2.593 205 C HA 0.568 5.013 4.460 -0.025 0.000 0.409 205 C C 1.385 176.256 174.990 -0.198 0.000 1.304 205 C CA -0.326 58.452 59.018 -0.400 0.000 2.007 205 C CB -0.200 27.236 27.740 -0.508 0.000 2.614 205 C HN 0.841 nan 8.230 nan 0.000 0.585 206 K N 3.329 123.580 120.400 -0.249 0.000 2.483 206 K HA 0.304 4.609 4.320 -0.025 0.000 0.206 206 K C -0.146 176.360 176.600 -0.156 0.000 1.086 206 K CA -0.260 55.948 56.287 -0.132 0.000 1.052 206 K CB 0.300 32.767 32.500 -0.054 0.000 0.904 206 K HN 0.559 nan 8.250 nan 0.000 0.557 207 K N 1.274 121.518 120.400 -0.260 0.000 2.565 207 K HA 0.267 4.572 4.320 -0.025 0.000 0.251 207 K C -1.925 174.464 176.600 -0.352 0.000 0.956 207 K CA -0.660 55.489 56.287 -0.229 0.000 0.809 207 K CB 2.502 34.911 32.500 -0.152 0.000 1.267 207 K HN -0.027 nan 8.250 nan 0.000 0.438 208 V N 3.226 122.962 119.914 -0.296 0.000 2.444 208 V HA 0.326 4.431 4.120 -0.025 0.000 0.294 208 V C -1.109 174.884 176.094 -0.167 0.000 1.022 208 V CA -0.610 61.488 62.300 -0.336 0.000 0.850 208 V CB 1.645 33.258 31.823 -0.350 0.000 0.992 208 V HN 0.768 nan 8.190 nan 0.000 0.426 209 D N 4.084 124.412 120.400 -0.121 0.000 2.375 209 D HA 0.708 5.333 4.640 -0.025 0.000 0.259 209 D C -0.533 175.785 176.300 0.029 0.000 1.235 209 D CA 0.077 54.051 54.000 -0.043 0.000 0.924 209 D CB 1.495 42.292 40.800 -0.006 0.000 1.143 209 D HN 0.776 nan 8.370 nan 0.000 0.529 210 A N 2.860 125.697 122.820 0.029 0.000 2.572 210 A HA 0.565 4.870 4.320 -0.025 0.000 0.295 210 A C -1.517 176.128 177.584 0.103 0.000 1.072 210 A CA -0.743 51.348 52.037 0.091 0.000 0.691 210 A CB 1.266 20.323 19.000 0.094 0.000 1.291 210 A HN 0.553 nan 8.150 nan 0.000 0.404 211 H N 0.669 119.762 119.070 0.039 0.000 2.458 211 H HA 0.567 5.119 4.556 -0.006 0.000 0.330 211 H C 0.957 176.292 175.328 0.012 0.000 1.111 211 H CA 0.875 56.935 56.048 0.021 0.000 1.245 211 H CB 1.259 31.034 29.762 0.022 0.000 1.456 211 H HN 0.867 nan 8.280 nan 0.000 0.488 212 T N 1.143 115.570 114.554 -0.211 0.000 2.856 212 T HA 0.036 4.371 4.350 -0.025 0.000 0.306 212 T C 0.126 174.834 174.700 0.013 0.000 1.062 212 T CA -0.731 61.304 62.100 -0.107 0.000 1.083 212 T CB 0.767 69.547 68.868 -0.147 0.000 0.984 212 T HN 0.627 nan 8.240 nan 0.000 0.542 213 D N 0.710 121.106 120.400 -0.007 0.000 2.461 213 D HA 0.202 4.827 4.640 -0.025 0.000 0.240 213 D C -0.236 176.061 176.300 -0.004 0.000 1.094 213 D CA -0.563 53.448 54.000 0.018 0.000 0.868 213 D CB -0.827 39.962 40.800 -0.019 0.000 1.062 213 D HN 0.779 nan 8.370 nan 0.000 0.530 214 N N 3.249 121.958 118.700 0.015 0.000 2.725 214 N HA -0.230 4.495 4.740 -0.025 0.000 0.251 214 N C 0.957 176.457 175.510 -0.016 0.000 1.031 214 N CA 0.557 53.609 53.050 0.003 0.000 0.720 214 N CB -0.744 37.745 38.487 0.004 0.000 0.930 214 N HN 0.783 nan 8.380 nan 0.000 0.543 215 G N -0.957 107.824 108.800 -0.032 0.000 2.284 215 G HA2 -0.405 3.540 3.960 -0.025 0.000 0.261 215 G HA3 -0.405 3.540 3.960 -0.025 0.000 0.261 215 G C 0.054 174.923 174.900 -0.052 0.000 0.997 215 G CA 0.757 45.830 45.100 -0.044 0.000 0.621 215 G HN 0.534 nan 8.290 nan 0.000 0.534 216 Q N 0.193 119.958 119.800 -0.058 0.000 2.279 216 Q HA 0.726 5.051 4.340 -0.025 0.000 0.256 216 Q C 0.159 176.094 176.000 -0.107 0.000 0.937 216 Q CA -0.442 55.312 55.803 -0.081 0.000 0.933 216 Q CB 0.883 29.565 28.738 -0.095 0.000 1.189 216 Q HN 0.418 nan 8.270 nan 0.000 0.417 217 M N 3.876 123.412 119.600 -0.106 0.000 2.209 217 M HA 0.428 4.893 4.480 -0.025 0.000 0.355 217 M C -1.337 174.821 176.300 -0.236 0.000 1.171 217 M CA 0.333 55.573 55.300 -0.099 0.000 1.069 217 M CB 0.860 33.454 32.600 -0.009 0.000 1.622 217 M HN 0.563 nan 8.290 nan 0.000 0.459 218 R N 6.355 126.664 120.500 -0.319 0.000 2.500 218 R HA 0.552 4.877 4.340 -0.025 0.000 0.299 218 R C -1.761 174.340 176.300 -0.331 0.000 1.038 218 R CA -0.535 55.129 56.100 -0.727 0.000 0.903 218 R CB 1.324 30.742 30.300 -1.471 0.000 1.177 218 R HN 0.927 nan 8.270 nan 0.000 0.455 219 W N 1.921 123.171 121.300 -0.084 0.000 3.213 219 W HA 0.658 5.297 4.660 -0.035 0.000 0.318 219 W C -1.624 175.128 176.519 0.387 0.000 1.248 219 W CA -0.782 56.676 57.345 0.189 0.000 1.187 219 W CB 1.560 31.114 29.460 0.157 0.000 1.403 219 W HN 0.519 nan 8.180 nan 0.000 0.556 220 E N 0.895 121.569 120.200 0.791 0.000 2.392 220 E HA 0.576 4.911 4.350 -0.025 0.000 0.279 220 E C -1.206 175.713 176.600 0.533 0.000 0.964 220 E CA -0.644 56.108 56.400 0.587 0.000 0.777 220 E CB 2.501 32.403 29.700 0.336 0.000 1.249 220 E HN 0.787 nan 8.360 nan 0.000 0.449 221 G N 2.297 111.284 108.800 0.312 0.000 2.524 221 G HA2 0.621 4.566 3.960 -0.025 0.000 0.310 221 G HA3 0.621 4.566 3.960 -0.025 0.000 0.310 221 G C -1.340 173.361 174.900 -0.331 0.000 1.279 221 G CA -0.467 44.425 45.100 -0.347 0.000 0.974 221 G HN 0.301 nan 8.290 nan 0.000 0.484 222 K N 0.484 120.674 120.400 -0.351 0.000 2.468 222 K HA 0.473 4.778 4.320 -0.025 0.000 0.252 222 K C -0.394 176.093 176.600 -0.189 0.000 0.932 222 K CA -0.650 55.511 56.287 -0.209 0.000 0.794 222 K CB 2.183 34.613 32.500 -0.117 0.000 1.241 222 K HN 0.668 nan 8.250 nan 0.000 0.428 223 S N 2.098 117.728 115.700 -0.117 0.000 2.499 223 S HA 0.432 4.887 4.470 -0.025 0.000 0.279 223 S C -0.362 174.250 174.600 0.020 0.000 1.219 223 S CA -0.609 57.602 58.200 0.018 0.000 1.062 223 S CB 1.341 64.444 63.200 -0.162 0.000 0.978 223 S HN 0.574 nan 8.310 nan 0.000 0.489 224 E N 0.928 121.186 120.200 0.098 0.000 2.446 224 E HA 0.376 4.711 4.350 -0.025 0.000 0.276 224 E C -0.868 175.782 176.600 0.084 0.000 0.969 224 E CA -1.206 55.222 56.400 0.048 0.000 0.800 224 E CB 1.001 30.708 29.700 0.010 0.000 1.341 224 E HN 0.658 nan 8.360 nan 0.000 0.460 225 N N 0.716 119.449 118.700 0.054 0.000 2.714 225 N HA -0.199 4.526 4.740 -0.025 0.000 0.252 225 N C -0.762 174.803 175.510 0.093 0.000 1.014 225 N CA 0.870 53.956 53.050 0.061 0.000 0.735 225 N CB -1.451 37.069 38.487 0.055 0.000 0.924 225 N HN 0.432 nan 8.380 nan 0.000 0.540 226 I N 0.503 121.134 120.570 0.101 0.000 2.471 226 I HA 0.072 4.227 4.170 -0.025 0.000 0.286 226 I C 1.473 177.664 176.117 0.124 0.000 1.079 226 I CA 0.152 61.537 61.300 0.141 0.000 1.398 226 I CB 0.747 38.799 38.000 0.087 0.000 1.403 226 I HN 0.220 nan 8.210 nan 0.000 0.530 227 T N -0.187 114.463 114.554 0.160 0.000 2.807 227 T HA 0.264 4.599 4.350 -0.025 0.000 0.277 227 T C 1.138 176.011 174.700 0.288 0.000 1.006 227 T CA -0.015 62.180 62.100 0.158 0.000 1.006 227 T CB 1.310 70.241 68.868 0.105 0.000 1.274 227 T HN 0.624 nan 8.240 nan 0.000 0.569 228 T N -1.379 113.330 114.554 0.260 0.000 2.962 228 T HA 0.036 4.371 4.350 -0.025 0.000 0.270 228 T C 1.469 176.473 174.700 0.507 0.000 1.088 228 T CA 0.751 63.078 62.100 0.377 0.000 1.127 228 T CB -0.370 68.647 68.868 0.247 0.000 0.883 228 T HN 0.639 nan 8.240 nan 0.000 0.493 229 K N 0.656 121.242 120.400 0.309 0.000 2.284 229 K HA 0.437 4.742 4.320 -0.025 0.000 0.198 229 K C 1.227 177.789 176.600 -0.063 0.000 1.048 229 K CA 0.473 56.875 56.287 0.193 0.000 0.987 229 K CB 0.532 33.075 32.500 0.071 0.000 0.800 229 K HN 0.514 nan 8.250 nan 0.000 0.486 230 G N 0.541 109.175 108.800 -0.277 0.000 2.364 230 G HA2 0.383 4.328 3.960 -0.025 0.000 0.286 230 G HA3 0.383 4.328 3.960 -0.025 0.000 0.286 230 G C -1.780 172.930 174.900 -0.317 0.000 1.241 230 G CA -0.821 43.761 45.100 -0.863 0.000 0.887 230 G HN 0.138 nan 8.290 nan 0.000 0.484 231 F N -1.730 117.924 119.950 -0.493 0.000 2.779 231 F HA 0.769 5.280 4.527 -0.026 0.000 0.316 231 F C -1.992 173.704 175.800 -0.173 0.000 1.164 231 F CA -1.287 56.569 58.000 -0.240 0.000 0.924 231 F CB 1.467 40.350 39.000 -0.196 0.000 1.348 231 F HN 0.325 nan 8.300 nan 0.000 0.467 232 D N 2.540 122.860 120.400 -0.132 0.000 2.256 232 D HA 0.294 4.919 4.640 -0.025 0.000 0.240 232 D C -1.096 175.089 176.300 -0.191 0.000 1.062 232 D CA -0.104 53.742 54.000 -0.256 0.000 0.832 232 D CB 2.329 43.064 40.800 -0.108 0.000 1.135 232 D HN 0.464 nan 8.370 nan 0.000 0.484 233 L N 3.110 124.121 121.223 -0.355 0.000 2.261 233 L HA 0.264 4.589 4.340 -0.025 0.000 0.289 233 L C -0.320 176.378 176.870 -0.285 0.000 1.059 233 L CA 0.008 54.673 54.840 -0.292 0.000 0.816 233 L CB 0.286 42.121 42.059 -0.373 0.000 1.191 233 L HN 0.214 nan 8.230 nan 0.000 0.431 234 T N 6.525 120.934 114.554 -0.242 0.000 2.723 234 T HA 0.347 4.682 4.350 -0.025 0.000 0.297 234 T C -0.092 174.506 174.700 -0.169 0.000 0.925 234 T CA 0.006 62.035 62.100 -0.118 0.000 1.030 234 T CB -0.204 68.624 68.868 -0.067 0.000 0.905 234 T HN 0.215 nan 8.240 nan 0.000 0.502 235 F N 3.478 123.454 119.950 0.044 0.000 2.410 235 F HA 0.539 5.050 4.527 -0.027 0.000 0.348 235 F C 0.586 176.484 175.800 0.163 0.000 1.106 235 F CA -0.900 57.187 58.000 0.145 0.000 1.163 235 F CB 0.640 39.732 39.000 0.153 0.000 1.129 235 F HN 0.340 nan 8.300 nan 0.000 0.516 236 I N 2.202 123.009 120.570 0.394 0.000 2.533 236 I HA 0.424 4.579 4.170 -0.025 0.000 0.290 236 I C -0.227 176.195 176.117 0.508 0.000 1.056 236 I CA -0.426 61.092 61.300 0.363 0.000 1.057 236 I CB 2.403 40.562 38.000 0.266 0.000 1.240 236 I HN 0.499 nan 8.210 nan 0.000 0.423 237 T N 4.310 119.143 114.554 0.464 0.000 2.901 237 T HA 0.756 5.091 4.350 -0.025 0.000 0.293 237 T C -1.682 173.357 174.700 0.566 0.000 1.084 237 T CA -0.430 61.941 62.100 0.453 0.000 1.008 237 T CB 1.546 70.544 68.868 0.216 0.000 1.170 237 T HN 0.727 nan 8.240 nan 0.000 0.509 238 W N 0.398 121.752 121.300 0.089 0.000 3.019 238 W HA 0.670 5.325 4.660 -0.008 0.000 0.412 238 W C 0.576 177.129 176.519 0.057 0.000 1.087 238 W CA -0.382 57.000 57.345 0.062 0.000 1.170 238 W CB -0.219 29.269 29.460 0.046 0.000 1.483 238 W HN 1.138 nan 8.180 nan 0.000 0.606 239 G N 1.678 110.566 108.800 0.147 0.000 2.627 239 G HA2 -0.372 3.573 3.960 -0.025 0.000 0.312 239 G HA3 -0.372 3.573 3.960 -0.025 0.000 0.312 239 G C 0.226 175.142 174.900 0.027 0.000 1.299 239 G CA 1.095 46.217 45.100 0.037 0.000 0.989 239 G HN 0.872 nan 8.290 nan 0.000 0.547 240 N N 1.963 120.659 118.700 -0.007 0.000 2.328 240 N HA 0.153 4.878 4.740 -0.025 0.000 0.247 240 N C 0.024 175.541 175.510 0.012 0.000 1.165 240 N CA -0.049 53.010 53.050 0.013 0.000 0.873 240 N CB -0.031 38.468 38.487 0.020 0.000 1.125 240 N HN 0.484 nan 8.380 nan 0.000 0.513 241 N N 0.807 119.496 118.700 -0.018 0.000 2.508 241 N HA 0.298 5.023 4.740 -0.025 0.000 0.264 241 N C -0.145 175.396 175.510 0.053 0.000 1.216 241 N CA 0.080 53.137 53.050 0.012 0.000 0.943 241 N CB 0.928 39.387 38.487 -0.046 0.000 1.113 241 N HN 0.113 nan 8.380 nan 0.000 0.447 242 A N 1.592 124.467 122.820 0.091 0.000 2.267 242 A HA 0.462 4.767 4.320 -0.025 0.000 0.315 242 A C -0.728 176.931 177.584 0.124 0.000 1.297 242 A CA -0.642 51.448 52.037 0.088 0.000 0.865 242 A CB 0.325 19.360 19.000 0.060 0.000 1.165 242 A HN 0.456 nan 8.150 nan 0.000 0.513 243 V N 3.770 123.747 119.914 0.105 0.000 2.350 243 V HA 0.115 4.220 4.120 -0.025 0.000 0.276 243 V C 0.693 176.842 176.094 0.092 0.000 1.028 243 V CA -0.020 62.348 62.300 0.112 0.000 0.860 243 V CB 0.570 32.465 31.823 0.120 0.000 0.990 243 V HN 1.002 nan 8.190 nan 0.000 0.453 244 Y N 3.106 123.398 120.300 -0.013 0.000 2.269 244 Y HA 0.109 4.644 4.550 -0.024 0.000 0.294 244 Y C 0.959 176.817 175.900 -0.070 0.000 1.120 244 Y CA 1.398 59.477 58.100 -0.035 0.000 1.159 244 Y CB 0.649 39.094 38.460 -0.025 0.000 1.024 244 Y HN 0.687 nan 8.280 nan 0.000 0.532 245 D N -1.023 119.451 120.400 0.123 0.000 2.648 245 D HA 0.424 5.049 4.640 -0.025 0.000 0.244 245 D C -1.913 174.340 176.300 -0.079 0.000 1.244 245 D CA -0.389 53.599 54.000 -0.020 0.000 0.772 245 D CB 1.425 42.248 40.800 0.038 0.000 1.379 245 D HN 0.050 nan 8.370 nan 0.000 0.428 246 L N 0.943 122.091 121.223 -0.126 0.000 2.445 246 L HA 0.626 4.951 4.340 -0.025 0.000 0.262 246 L C -0.704 176.147 176.870 -0.032 0.000 0.974 246 L CA -0.576 54.181 54.840 -0.139 0.000 0.822 246 L CB 2.644 44.728 42.059 0.043 0.000 1.339 246 L HN 0.314 nan 8.230 nan 0.000 0.409 247 T N 1.611 116.070 114.554 -0.159 0.000 2.861 247 T HA 0.649 4.984 4.350 -0.025 0.000 0.287 247 T C -1.013 173.564 174.700 -0.204 0.000 1.003 247 T CA -0.395 61.699 62.100 -0.009 0.000 0.977 247 T CB 1.183 70.037 68.868 -0.024 0.000 0.996 247 T HN 0.101 nan 8.240 nan 0.000 0.448 248 F N 1.352 121.419 119.950 0.194 0.000 2.495 248 F HA 0.438 4.950 4.527 -0.024 0.000 0.327 248 F C 0.466 176.378 175.800 0.188 0.000 1.103 248 F CA -1.007 57.091 58.000 0.164 0.000 0.949 248 F CB 1.487 40.581 39.000 0.157 0.000 1.142 248 F HN 0.377 nan 8.300 nan 0.000 0.457 249 D N 1.646 122.229 120.400 0.306 0.000 2.255 249 D HA 0.209 4.834 4.640 -0.025 0.000 0.249 249 D C -0.885 175.606 176.300 0.319 0.000 1.078 249 D CA 0.194 54.329 54.000 0.226 0.000 0.896 249 D CB 1.067 41.930 40.800 0.106 0.000 1.194 249 D HN 0.418 nan 8.370 nan 0.000 0.429 250 Y N -1.027 119.403 120.300 0.217 0.000 2.524 250 Y HA 0.682 5.216 4.550 -0.026 0.000 0.344 250 Y C -1.239 174.728 175.900 0.111 0.000 1.012 250 Y CA -1.231 56.969 58.100 0.167 0.000 1.068 250 Y CB 1.032 39.630 38.460 0.230 0.000 1.249 250 Y HN 0.021 nan 8.280 nan 0.000 0.468 251 V N 3.339 123.380 119.914 0.212 0.000 2.376 251 V HA 0.747 4.852 4.120 -0.025 0.000 0.287 251 V C -0.230 175.947 176.094 0.139 0.000 1.015 251 V CA -0.735 61.627 62.300 0.104 0.000 0.834 251 V CB 0.784 32.626 31.823 0.031 0.000 1.001 251 V HN 1.070 nan 8.190 nan 0.000 0.428 252 A N 5.201 128.132 122.820 0.186 0.000 2.274 252 A HA 0.811 5.116 4.320 -0.025 0.000 0.309 252 A C -0.536 176.950 177.584 -0.163 0.000 1.226 252 A CA -0.423 51.606 52.037 -0.013 0.000 0.853 252 A CB 0.983 19.952 19.000 -0.052 0.000 1.146 252 A HN 0.681 nan 8.150 nan 0.000 0.518 253 V N 3.029 122.750 119.914 -0.321 0.000 2.409 253 V HA 0.362 4.467 4.120 -0.025 0.000 0.291 253 V C 0.079 175.738 176.094 -0.724 0.000 1.020 253 V CA -0.572 61.441 62.300 -0.478 0.000 0.848 253 V CB 1.474 33.008 31.823 -0.482 0.000 0.990 253 V HN 0.969 nan 8.190 nan 0.000 0.430 254 E N 3.953 123.718 120.200 -0.725 0.000 2.134 254 E HA 0.520 4.855 4.350 -0.025 0.000 0.278 254 E C -1.523 174.777 176.600 -0.500 0.000 0.959 254 E CA -0.478 55.566 56.400 -0.594 0.000 0.783 254 E CB 0.972 30.385 29.700 -0.478 0.000 1.095 254 E HN 0.506 nan 8.360 nan 0.000 0.399 255 F N 2.729 122.619 119.950 -0.099 0.000 2.440 255 F HA 0.286 4.797 4.527 -0.025 0.000 0.328 255 F C 1.062 176.842 175.800 -0.032 0.000 1.070 255 F CA -0.567 57.407 58.000 -0.043 0.000 1.011 255 F CB 1.032 40.013 39.000 -0.032 0.000 1.226 255 F HN 0.654 nan 8.300 nan 0.000 0.491 256 N N 0.640 119.449 118.700 0.181 0.000 2.829 256 N HA -0.248 4.477 4.740 -0.025 0.000 0.250 256 N C -0.939 174.605 175.510 0.056 0.000 1.090 256 N CA 0.569 53.675 53.050 0.094 0.000 0.781 256 N CB -0.981 37.555 38.487 0.082 0.000 1.124 256 N HN 0.645 nan 8.380 nan 0.000 0.559 257 N N 0.000 118.728 118.700 0.047 0.000 1.763 257 N HA 0.000 4.725 4.740 -0.025 0.000 0.220 257 N CA 0.000 53.073 53.050 0.038 0.000 0.885 257 N CB 0.000 38.516 38.487 0.048 0.000 1.341 257 N HN 0.000 nan 8.380 nan 0.000 0.667