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 2wd8_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.544 176.600 -0.093 0.000 1.382 2 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 2 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 3 A N 4.062 126.810 122.820 -0.120 0.000 2.354 3 A HA 0.620 4.912 4.320 -0.046 0.000 0.269 3 A C -2.274 175.179 177.584 -0.220 0.000 1.109 3 A CA -1.072 50.849 52.037 -0.195 0.000 0.800 3 A CB 0.229 19.101 19.000 -0.214 0.000 1.045 3 A HN 0.274 nan 8.150 nan 0.000 0.489 4 P HA 0.381 nan 4.420 nan 0.000 0.272 4 P C -0.532 176.676 177.300 -0.154 0.000 1.240 4 P CA 0.029 62.971 63.100 -0.265 0.000 0.791 4 P CB 0.997 32.411 31.700 -0.477 0.000 0.978 5 A N 0.621 123.461 122.820 0.035 0.000 2.386 5 A HA 0.756 5.048 4.320 -0.046 0.000 0.311 5 A C -0.960 176.750 177.584 0.211 0.000 1.068 5 A CA -0.627 51.451 52.037 0.068 0.000 0.743 5 A CB 1.476 20.500 19.000 0.040 0.000 1.258 5 A HN 0.598 nan 8.150 nan 0.000 0.429 6 A N 1.243 124.163 122.820 0.166 0.000 2.422 6 A HA 0.670 4.962 4.320 -0.046 0.000 0.302 6 A C -1.020 176.620 177.584 0.094 0.000 1.041 6 A CA -0.435 51.648 52.037 0.076 0.000 0.708 6 A CB 1.370 20.293 19.000 -0.129 0.000 1.257 6 A HN 1.145 nan 8.150 nan 0.000 0.414 7 V N 2.595 122.558 119.914 0.081 0.000 2.407 7 V HA 0.425 4.517 4.120 -0.046 0.000 0.278 7 V C -0.316 175.795 176.094 0.029 0.000 1.037 7 V CA -0.248 62.103 62.300 0.085 0.000 0.900 7 V CB 1.378 33.259 31.823 0.095 0.000 0.983 7 V HN 0.633 nan 8.190 nan 0.000 0.459 8 V N 4.548 124.496 119.914 0.057 0.000 2.409 8 V HA 0.412 4.504 4.120 -0.046 0.000 0.291 8 V C 0.394 176.545 176.094 0.096 0.000 1.020 8 V CA -0.629 61.695 62.300 0.039 0.000 0.848 8 V CB 1.996 33.838 31.823 0.031 0.000 0.990 8 V HN 0.988 nan 8.190 nan 0.000 0.430 9 T N 0.803 115.386 114.554 0.049 0.000 2.910 9 T HA 0.522 4.845 4.350 -0.046 0.000 0.293 9 T C 1.006 175.835 174.700 0.214 0.000 1.015 9 T CA 0.317 62.466 62.100 0.081 0.000 1.094 9 T CB 1.309 70.075 68.868 -0.170 0.000 0.968 9 T HN 1.921 nan 8.240 nan 0.000 0.521 10 G N 1.167 110.253 108.800 0.477 0.000 2.371 10 G HA2 -0.007 3.925 3.960 -0.046 0.000 0.299 10 G HA3 -0.007 3.925 3.960 -0.046 0.000 0.299 10 G C 0.640 175.643 174.900 0.173 0.000 1.014 10 G CA -0.002 45.268 45.100 0.283 0.000 1.097 10 G HN 1.543 nan 8.290 nan 0.000 0.512 11 A N -0.806 122.118 122.820 0.173 0.000 2.308 11 A HA 0.719 5.011 4.320 -0.046 0.000 0.217 11 A C 2.329 179.959 177.584 0.078 0.000 1.216 11 A CA 1.226 53.328 52.037 0.109 0.000 0.864 11 A CB -0.045 19.021 19.000 0.110 0.000 0.902 11 A HN 1.740 nan 8.150 nan 0.000 0.499 12 A N 0.657 123.527 122.820 0.083 0.000 1.969 12 A HA 0.130 4.422 4.320 -0.046 0.000 0.218 12 A C 1.201 178.793 177.584 0.013 0.000 1.169 12 A CA 1.495 53.550 52.037 0.030 0.000 0.635 12 A CB -0.126 18.881 19.000 0.012 0.000 0.810 12 A HN 0.662 nan 8.150 nan 0.000 0.445 13 K N -3.705 116.712 120.400 0.030 0.000 2.428 13 K HA 0.623 4.916 4.320 -0.046 0.000 0.279 13 K C 0.040 176.652 176.600 0.020 0.000 1.041 13 K CA -0.842 55.456 56.287 0.018 0.000 0.887 13 K CB 1.195 33.704 32.500 0.015 0.000 1.535 13 K HN 0.053 nan 8.250 nan 0.000 0.417 14 R N -0.642 119.865 120.500 0.011 0.000 3.750 14 R HA -0.290 4.023 4.340 -0.046 0.000 0.495 14 R C 1.599 177.900 176.300 0.002 0.000 0.241 14 R CA 1.732 57.835 56.100 0.005 0.000 1.551 14 R CB -1.844 28.459 30.300 0.005 0.000 0.956 14 R HN 0.671 nan 8.270 nan 0.000 0.584 15 I N 0.524 121.091 120.570 -0.004 0.000 2.226 15 I HA -0.184 3.958 4.170 -0.046 0.000 0.245 15 I C 2.547 178.665 176.117 0.001 0.000 1.100 15 I CA 1.820 63.114 61.300 -0.009 0.000 1.374 15 I CB -0.657 37.329 38.000 -0.023 0.000 1.057 15 I HN 0.767 nan 8.210 nan 0.000 0.413 16 G N 0.668 109.476 108.800 0.015 0.000 2.440 16 G HA2 -0.305 3.628 3.960 -0.046 0.000 0.218 16 G HA3 -0.305 3.628 3.960 -0.046 0.000 0.218 16 G C 1.776 176.692 174.900 0.026 0.000 1.154 16 G CA 0.870 45.987 45.100 0.028 0.000 0.767 16 G HN 0.310 nan 8.290 nan 0.000 0.552 17 R N 0.534 121.048 120.500 0.023 0.000 2.075 17 R HA 0.097 4.410 4.340 -0.046 0.000 0.232 17 R C 2.835 179.140 176.300 0.009 0.000 1.126 17 R CA 1.412 57.521 56.100 0.016 0.000 0.963 17 R CB -0.400 29.905 30.300 0.008 0.000 0.858 17 R HN 0.265 nan 8.270 nan 0.000 0.435 18 A N 1.000 123.823 122.820 0.006 0.000 1.933 18 A HA -0.133 4.159 4.320 -0.046 0.000 0.218 18 A C 2.116 179.703 177.584 0.004 0.000 1.175 18 A CA 1.384 53.424 52.037 0.005 0.000 0.628 18 A CB -0.436 18.564 19.000 0.001 0.000 0.814 18 A HN 0.376 nan 8.150 nan 0.000 0.444 19 I N -0.470 120.098 120.570 -0.002 0.000 2.202 19 I HA -0.223 3.919 4.170 -0.046 0.000 0.242 19 I C 2.960 179.069 176.117 -0.014 0.000 1.091 19 I CA 0.990 62.281 61.300 -0.016 0.000 1.368 19 I CB -0.309 37.675 38.000 -0.028 0.000 1.058 19 I HN 0.335 nan 8.210 nan 0.000 0.410 20 A N 0.255 123.077 122.820 0.003 0.000 1.933 20 A HA -0.144 4.149 4.320 -0.046 0.000 0.218 20 A C 2.425 180.039 177.584 0.050 0.000 1.175 20 A CA 1.655 53.705 52.037 0.022 0.000 0.628 20 A CB -0.875 18.145 19.000 0.034 0.000 0.814 20 A HN 0.249 nan 8.150 nan 0.000 0.444 21 V N -0.175 119.761 119.914 0.037 0.000 2.307 21 V HA -0.222 3.870 4.120 -0.046 0.000 0.245 21 V C 2.512 178.659 176.094 0.089 0.000 1.045 21 V CA 2.312 64.644 62.300 0.054 0.000 1.024 21 V CB -0.549 31.288 31.823 0.024 0.000 0.651 21 V HN 0.629 nan 8.190 nan 0.000 0.449 22 K N -0.349 120.083 120.400 0.053 0.000 2.097 22 K HA -0.120 4.172 4.320 -0.046 0.000 0.206 22 K C 2.127 178.764 176.600 0.061 0.000 1.049 22 K CA 1.287 57.605 56.287 0.051 0.000 0.933 22 K CB -0.179 32.337 32.500 0.027 0.000 0.717 22 K HN 0.348 nan 8.250 nan 0.000 0.442 23 L N 0.051 121.292 121.223 0.030 0.000 2.046 23 L HA -0.243 4.069 4.340 -0.046 0.000 0.208 23 L C 2.756 179.737 176.870 0.186 0.000 1.077 23 L CA 1.442 56.291 54.840 0.014 0.000 0.747 23 L CB -0.622 41.322 42.059 -0.191 0.000 0.896 23 L HN 0.424 nan 8.230 nan 0.000 0.432 24 H N 0.187 119.299 119.070 0.070 0.000 2.387 24 H HA -0.169 4.358 4.556 -0.048 0.000 0.299 24 H C 2.114 177.475 175.328 0.055 0.000 1.090 24 H CA 1.711 57.798 56.048 0.065 0.000 1.332 24 H CB 0.251 30.030 29.762 0.029 0.000 1.386 24 H HN 0.446 nan 8.280 nan 0.000 0.516 25 Q N -0.469 119.403 119.800 0.121 0.000 2.224 25 Q HA -0.072 4.240 4.340 -0.046 0.000 0.203 25 Q C 1.947 177.956 176.000 0.015 0.000 0.970 25 Q CA 1.706 57.545 55.803 0.061 0.000 0.865 25 Q CB 0.262 29.050 28.738 0.084 0.000 0.922 25 Q HN 0.408 nan 8.270 nan 0.000 0.445 26 T N -1.368 113.221 114.554 0.058 0.000 3.055 26 T HA 0.057 4.379 4.350 -0.046 0.000 0.265 26 T C 1.076 175.764 174.700 -0.021 0.000 1.111 26 T CA 0.970 63.109 62.100 0.065 0.000 1.118 26 T CB 0.257 69.231 68.868 0.177 0.000 0.909 26 T HN 0.563 nan 8.240 nan 0.000 0.501 27 G N 0.043 108.791 108.800 -0.086 0.000 2.164 27 G HA2 -0.164 3.768 3.960 -0.046 0.000 0.154 27 G HA3 -0.164 3.768 3.960 -0.046 0.000 0.154 27 G C -0.182 174.543 174.900 -0.291 0.000 1.014 27 G CA -0.816 44.152 45.100 -0.220 0.000 0.683 27 G HN 0.462 nan 8.290 nan 0.000 0.500 28 Y N 1.345 121.528 120.300 -0.195 0.000 2.346 28 Y HA 0.569 5.092 4.550 -0.045 0.000 0.330 28 Y C 1.492 177.245 175.900 -0.245 0.000 1.178 28 Y CA -0.148 57.844 58.100 -0.179 0.000 1.331 28 Y CB 0.601 39.002 38.460 -0.098 0.000 1.253 28 Y HN 0.099 nan 8.280 nan 0.000 0.529 29 R N 1.976 122.340 120.500 -0.226 0.000 2.441 29 R HA 0.530 4.842 4.340 -0.046 0.000 0.284 29 R C -1.010 175.100 176.300 -0.316 0.000 1.070 29 R CA -0.735 55.055 56.100 -0.517 0.000 1.047 29 R CB 0.815 30.349 30.300 -1.277 0.000 1.016 29 R HN 0.516 nan 8.270 nan 0.000 0.477 30 V N -0.667 119.182 119.914 -0.109 0.000 2.735 30 V HA 0.533 4.625 4.120 -0.046 0.000 0.310 30 V C -0.356 175.950 176.094 0.353 0.000 1.061 30 V CA -1.002 61.384 62.300 0.144 0.000 0.913 30 V CB 2.091 33.997 31.823 0.138 0.000 1.005 30 V HN 0.387 nan 8.190 nan 0.000 0.428 31 V N 5.470 125.574 119.914 0.316 0.000 2.370 31 V HA 0.446 4.538 4.120 -0.046 0.000 0.279 31 V C 0.132 176.344 176.094 0.197 0.000 1.029 31 V CA -0.197 62.263 62.300 0.267 0.000 0.870 31 V CB 1.249 33.203 31.823 0.220 0.000 0.984 31 V HN 0.805 nan 8.190 nan 0.000 0.451 32 I N 5.793 126.475 120.570 0.187 0.000 2.276 32 I HA 0.209 4.351 4.170 -0.046 0.000 0.290 32 I C 0.615 176.871 176.117 0.232 0.000 1.109 32 I CA -0.150 61.254 61.300 0.174 0.000 1.229 32 I CB -0.018 38.056 38.000 0.124 0.000 1.452 32 I HN 0.660 nan 8.210 nan 0.000 0.497 33 H N 7.826 126.981 119.070 0.142 0.000 2.764 33 H HA 0.182 4.710 4.556 -0.047 0.000 0.341 33 H C -1.406 174.038 175.328 0.194 0.000 1.072 33 H CA 0.156 56.273 56.048 0.115 0.000 1.444 33 H CB 0.819 30.609 29.762 0.046 0.000 1.458 33 H HN 0.554 nan 8.280 nan 0.000 0.572 34 Y N 2.156 121.992 120.300 -0.772 0.000 2.625 34 Y HA 0.268 4.790 4.550 -0.048 0.000 0.338 34 Y C 0.180 175.797 175.900 -0.471 0.000 1.123 34 Y CA -0.977 56.833 58.100 -0.484 0.000 1.046 34 Y CB 1.095 39.454 38.460 -0.169 0.000 1.299 34 Y HN 0.695 nan 8.280 nan 0.000 0.464 35 H N 0.372 119.321 119.070 -0.202 0.000 2.334 35 H HA 0.238 4.766 4.556 -0.047 0.000 0.307 35 H C 0.213 175.586 175.328 0.076 0.000 1.092 35 H CA 0.504 56.479 56.048 -0.120 0.000 1.567 35 H CB 0.582 30.360 29.762 0.027 0.000 1.505 35 H HN 0.749 nan 8.280 nan 0.000 0.637 36 N N 0.326 119.015 118.700 -0.018 0.000 2.368 36 N HA 0.017 4.729 4.740 -0.046 0.000 0.178 36 N C 0.269 175.827 175.510 0.079 0.000 1.076 36 N CA 0.210 53.225 53.050 -0.057 0.000 0.889 36 N CB 0.662 39.053 38.487 -0.160 0.000 1.040 36 N HN 0.036 nan 8.380 nan 0.000 0.463 37 S N 1.393 117.172 115.700 0.133 0.000 3.811 37 S HA 0.266 4.708 4.470 -0.046 0.000 0.205 37 S C 1.458 175.911 174.600 -0.246 0.000 1.445 37 S CA -0.285 57.912 58.200 -0.004 0.000 1.097 37 S CB -0.043 63.168 63.200 0.018 0.000 1.350 37 S HN 0.321 nan 8.310 nan 0.000 0.471 38 A N 1.675 124.319 122.820 -0.292 0.000 1.908 38 A HA -0.184 4.108 4.320 -0.046 0.000 0.218 38 A C 2.069 179.396 177.584 -0.428 0.000 1.181 38 A CA 1.672 53.330 52.037 -0.632 0.000 0.627 38 A CB -0.401 18.484 19.000 -0.192 0.000 0.818 38 A HN 0.649 nan 8.150 nan 0.000 0.445 39 E N -0.160 119.907 120.200 -0.221 0.000 2.031 39 E HA -0.102 4.221 4.350 -0.046 0.000 0.193 39 E C 2.141 178.651 176.600 -0.151 0.000 0.994 39 E CA 1.214 57.525 56.400 -0.149 0.000 0.800 39 E CB -0.338 29.309 29.700 -0.088 0.000 0.752 39 E HN 0.491 nan 8.360 nan 0.000 0.447 40 A N 1.152 123.888 122.820 -0.141 0.000 1.908 40 A HA -0.156 4.136 4.320 -0.046 0.000 0.218 40 A C 2.412 179.915 177.584 -0.136 0.000 1.181 40 A CA 2.106 54.077 52.037 -0.109 0.000 0.627 40 A CB -0.934 18.022 19.000 -0.073 0.000 0.818 40 A HN 0.455 nan 8.150 nan 0.000 0.445 41 A N -0.790 121.888 122.820 -0.237 0.000 1.873 41 A HA 0.035 4.327 4.320 -0.046 0.000 0.215 41 A C 2.237 179.714 177.584 -0.178 0.000 1.186 41 A CA 1.683 53.581 52.037 -0.233 0.000 0.616 41 A CB -0.945 17.772 19.000 -0.471 0.000 0.823 41 A HN 0.386 nan 8.150 nan 0.000 0.442 42 V N -0.134 119.645 119.914 -0.224 0.000 2.343 42 V HA -0.210 3.882 4.120 -0.046 0.000 0.247 42 V C 2.880 178.923 176.094 -0.084 0.000 1.051 42 V CA 2.364 64.584 62.300 -0.132 0.000 1.036 42 V CB -0.576 31.167 31.823 -0.135 0.000 0.654 42 V HN 0.704 nan 8.190 nan 0.000 0.451 43 S N -0.296 115.350 115.700 -0.089 0.000 2.383 43 S HA -0.160 4.282 4.470 -0.046 0.000 0.227 43 S C 1.968 176.534 174.600 -0.056 0.000 1.026 43 S CA 1.664 59.826 58.200 -0.062 0.000 0.981 43 S CB -0.308 62.857 63.200 -0.058 0.000 0.818 43 S HN 0.420 nan 8.310 nan 0.000 0.472 44 L N 2.089 123.275 121.223 -0.061 0.000 2.012 44 L HA 0.105 4.417 4.340 -0.046 0.000 0.210 44 L C 2.523 179.355 176.870 -0.064 0.000 1.073 44 L CA 2.221 57.027 54.840 -0.057 0.000 0.748 44 L CB -1.406 40.626 42.059 -0.046 0.000 0.891 44 L HN 0.336 nan 8.230 nan 0.000 0.431 45 A N -0.742 122.050 122.820 -0.048 0.000 1.877 45 A HA -0.219 4.073 4.320 -0.046 0.000 0.216 45 A C 2.009 179.573 177.584 -0.033 0.000 1.186 45 A CA 1.809 53.828 52.037 -0.029 0.000 0.620 45 A CB -0.962 18.041 19.000 0.005 0.000 0.822 45 A HN 0.537 nan 8.150 nan 0.000 0.443 46 D N -0.244 120.137 120.400 -0.030 0.000 2.106 46 D HA -0.173 4.439 4.640 -0.046 0.000 0.191 46 D C 1.912 178.193 176.300 -0.033 0.000 0.997 46 D CA 1.587 55.573 54.000 -0.024 0.000 0.834 46 D CB -0.463 40.322 40.800 -0.025 0.000 0.956 46 D HN 0.637 nan 8.370 nan 0.000 0.448 47 E N -0.010 120.161 120.200 -0.048 0.000 2.033 47 E HA -0.171 4.151 4.350 -0.046 0.000 0.199 47 E C 2.403 178.954 176.600 -0.081 0.000 1.011 47 E CA 0.786 57.154 56.400 -0.054 0.000 0.815 47 E CB -0.185 29.480 29.700 -0.058 0.000 0.755 47 E HN 0.266 nan 8.360 nan 0.000 0.451 48 L N 1.007 122.134 121.223 -0.160 0.000 2.141 48 L HA -0.158 4.154 4.340 -0.046 0.000 0.209 48 L C 2.116 178.893 176.870 -0.156 0.000 1.094 48 L CA 0.569 55.204 54.840 -0.342 0.000 0.763 48 L CB -0.434 41.218 42.059 -0.677 0.000 0.908 48 L HN 0.112 nan 8.230 nan 0.000 0.437 49 N N 1.027 119.694 118.700 -0.056 0.000 2.309 49 N HA -0.160 4.552 4.740 -0.046 0.000 0.182 49 N C 1.746 177.278 175.510 0.037 0.000 1.018 49 N CA 1.230 54.298 53.050 0.029 0.000 0.876 49 N CB -0.045 38.466 38.487 0.039 0.000 0.972 49 N HN 0.532 nan 8.380 nan 0.000 0.434 50 K N 0.448 120.858 120.400 0.016 0.000 2.296 50 K HA 0.024 4.316 4.320 -0.046 0.000 0.200 50 K C 1.709 178.330 176.600 0.036 0.000 1.048 50 K CA 0.759 57.059 56.287 0.022 0.000 0.966 50 K CB 0.118 32.624 32.500 0.010 0.000 0.754 50 K HN -0.141 nan 8.250 nan 0.000 0.466 51 E N 1.404 121.635 120.200 0.050 0.000 2.028 51 E HA -0.026 4.297 4.350 -0.046 0.000 0.191 51 E C -0.096 176.566 176.600 0.103 0.000 0.988 51 E CA 1.208 57.662 56.400 0.089 0.000 0.799 51 E CB 0.339 30.129 29.700 0.150 0.000 0.755 51 E HN 0.231 nan 8.360 nan 0.000 0.447 52 R N 0.029 120.616 120.500 0.144 0.000 2.538 52 R HA 0.319 4.631 4.340 -0.046 0.000 0.292 52 R C -0.891 175.470 176.300 0.103 0.000 1.008 52 R CA -0.282 55.879 56.100 0.102 0.000 0.896 52 R CB 1.950 32.294 30.300 0.074 0.000 1.187 52 R HN 0.136 nan 8.270 nan 0.000 0.440 53 S N 2.715 118.457 115.700 0.069 0.000 2.560 53 S HA 0.002 4.444 4.470 -0.046 0.000 0.284 53 S C 0.509 175.164 174.600 0.092 0.000 1.327 53 S CA -0.416 57.826 58.200 0.070 0.000 1.055 53 S CB 0.355 63.585 63.200 0.051 0.000 0.868 53 S HN 0.786 nan 8.310 nan 0.000 0.506 54 N N 0.320 119.088 118.700 0.113 0.000 2.735 54 N HA -0.150 4.562 4.740 -0.046 0.000 0.248 54 N C 0.519 176.176 175.510 0.247 0.000 1.083 54 N CA 1.389 54.540 53.050 0.169 0.000 0.703 54 N CB -2.025 36.549 38.487 0.144 0.000 1.005 54 N HN 1.057 nan 8.380 nan 0.000 0.550 55 T N -4.259 110.419 114.554 0.206 0.000 3.084 55 T HA 0.608 4.930 4.350 -0.046 0.000 0.270 55 T C 0.322 175.131 174.700 0.181 0.000 1.008 55 T CA 0.364 62.534 62.100 0.117 0.000 0.900 55 T CB 0.852 69.793 68.868 0.122 0.000 1.084 55 T HN 0.489 nan 8.240 nan 0.000 0.538 56 A N 1.266 124.273 122.820 0.312 0.000 2.437 56 A HA 0.758 5.050 4.320 -0.046 0.000 0.293 56 A C -0.628 177.123 177.584 0.279 0.000 1.038 56 A CA -0.734 51.476 52.037 0.289 0.000 0.708 56 A CB 1.617 20.668 19.000 0.085 0.000 1.251 56 A HN 0.943 nan 8.150 nan 0.000 0.409 57 V N 0.531 120.619 119.914 0.289 0.000 3.001 57 V HA 0.942 5.034 4.120 -0.046 0.000 0.314 57 V C 0.170 176.348 176.094 0.140 0.000 1.099 57 V CA -0.518 61.868 62.300 0.143 0.000 0.989 57 V CB 1.180 33.012 31.823 0.014 0.000 1.040 57 V HN 1.685 nan 8.190 nan 0.000 0.434 58 V N -0.545 119.443 119.914 0.123 0.000 2.973 58 V HA 0.869 4.961 4.120 -0.046 0.000 0.314 58 V C -0.069 176.134 176.094 0.182 0.000 1.066 58 V CA -0.421 61.993 62.300 0.189 0.000 1.021 58 V CB 1.303 33.254 31.823 0.212 0.000 1.076 58 V HN 1.552 nan 8.190 nan 0.000 0.462 59 C N 3.596 123.014 119.300 0.197 0.000 2.727 59 C HA 0.414 4.846 4.460 -0.046 0.000 0.369 59 C C -0.653 174.210 174.990 -0.212 0.000 1.067 59 C CA -0.322 58.730 59.018 0.056 0.000 1.273 59 C CB 0.888 28.688 27.740 0.099 0.000 1.778 59 C HN 1.079 nan 8.230 nan 0.000 0.467 60 Q N 3.073 122.664 119.800 -0.348 0.000 2.267 60 Q HA 0.710 5.022 4.340 -0.046 0.000 0.255 60 Q C -0.487 175.356 176.000 -0.262 0.000 0.923 60 Q CA 0.308 55.693 55.803 -0.697 0.000 0.925 60 Q CB 1.700 30.146 28.738 -0.487 0.000 1.195 60 Q HN 1.056 nan 8.270 nan 0.000 0.417 61 A N 3.904 126.603 122.820 -0.202 0.000 2.530 61 A HA 0.238 4.530 4.320 -0.046 0.000 0.297 61 A C -1.300 176.325 177.584 0.069 0.000 1.059 61 A CA -0.821 51.238 52.037 0.037 0.000 0.782 61 A CB 1.030 20.100 19.000 0.118 0.000 1.301 61 A HN 0.661 nan 8.150 nan 0.000 0.394 62 D N 2.004 122.364 120.400 -0.065 0.000 2.417 62 D HA 0.285 4.897 4.640 -0.046 0.000 0.250 62 D C 0.302 176.481 176.300 -0.200 0.000 1.166 62 D CA 0.184 53.939 54.000 -0.409 0.000 0.881 62 D CB 0.643 41.318 40.800 -0.209 0.000 1.164 62 D HN 0.418 nan 8.370 nan 0.000 0.467 63 L N 3.250 124.342 121.223 -0.218 0.000 2.928 63 L HA 0.154 4.466 4.340 -0.046 0.000 0.246 63 L C 0.660 177.490 176.870 -0.066 0.000 1.239 63 L CA -0.279 54.499 54.840 -0.103 0.000 1.035 63 L CB 0.077 42.081 42.059 -0.092 0.000 1.360 63 L HN 0.254 nan 8.230 nan 0.000 0.529 64 T N 0.204 114.715 114.554 -0.072 0.000 2.930 64 T HA -0.004 4.318 4.350 -0.046 0.000 0.306 64 T C 0.439 175.139 174.700 -0.001 0.000 1.045 64 T CA -0.112 61.980 62.100 -0.013 0.000 1.134 64 T CB 0.614 69.486 68.868 0.006 0.000 0.961 64 T HN 0.141 nan 8.240 nan 0.000 0.545 65 N N 2.143 120.851 118.700 0.014 0.000 2.411 65 N HA 0.198 4.911 4.740 -0.046 0.000 0.261 65 N C -0.320 175.201 175.510 0.017 0.000 1.248 65 N CA 0.311 53.371 53.050 0.016 0.000 0.885 65 N CB 0.253 38.751 38.487 0.017 0.000 1.062 65 N HN 0.767 nan 8.380 nan 0.000 0.471 66 S N 2.129 117.839 115.700 0.016 0.000 2.636 66 S HA 0.348 4.791 4.470 -0.046 0.000 0.268 66 S C 0.190 174.800 174.600 0.017 0.000 1.159 66 S CA -0.934 57.276 58.200 0.016 0.000 0.815 66 S CB 0.644 63.853 63.200 0.015 0.000 1.130 66 S HN 0.420 nan 8.310 nan 0.000 0.471 67 N N 0.163 118.872 118.700 0.015 0.000 2.520 67 N HA 0.038 4.750 4.740 -0.046 0.000 0.185 67 N C 1.052 176.570 175.510 0.014 0.000 1.068 67 N CA 0.900 53.959 53.050 0.015 0.000 0.911 67 N CB -0.311 38.184 38.487 0.013 0.000 0.961 67 N HN 0.490 nan 8.380 nan 0.000 0.446 68 V N 0.327 120.248 119.914 0.012 0.000 3.427 68 V HA 0.119 4.211 4.120 -0.046 0.000 0.305 68 V C 1.690 177.788 176.094 0.008 0.000 1.412 68 V CA -0.044 62.261 62.300 0.009 0.000 1.086 68 V CB 0.072 31.900 31.823 0.009 0.000 0.964 68 V HN 0.098 nan 8.190 nan 0.000 0.439 69 L N 2.008 123.237 121.223 0.010 0.000 2.042 69 L HA -0.021 4.291 4.340 -0.046 0.000 0.210 69 L C -0.203 176.671 176.870 0.007 0.000 1.076 69 L CA 2.608 57.453 54.840 0.007 0.000 0.749 69 L CB -1.272 40.795 42.059 0.014 0.000 0.893 69 L HN 0.257 nan 8.230 nan 0.000 0.432 70 P HA -0.175 nan 4.420 nan 0.000 0.215 70 P C 1.632 178.927 177.300 -0.007 0.000 1.157 70 P CA 2.081 65.183 63.100 0.004 0.000 0.868 70 P CB -0.222 31.485 31.700 0.012 0.000 0.788 71 A N -0.545 122.273 122.820 -0.003 0.000 1.892 71 A HA -0.245 4.047 4.320 -0.046 0.000 0.218 71 A C 2.381 179.963 177.584 -0.004 0.000 1.188 71 A CA 2.546 54.580 52.037 -0.005 0.000 0.631 71 A CB -1.686 17.312 19.000 -0.002 0.000 0.822 71 A HN 0.148 nan 8.150 nan 0.000 0.447 72 S N -1.195 114.503 115.700 -0.003 0.000 2.368 72 S HA -0.186 4.256 4.470 -0.046 0.000 0.225 72 S C 1.944 176.540 174.600 -0.006 0.000 1.030 72 S CA 1.409 59.608 58.200 -0.002 0.000 0.999 72 S CB -0.647 62.550 63.200 -0.005 0.000 0.844 72 S HN 0.730 nan 8.310 nan 0.000 0.459 73 C N 1.236 120.526 119.300 -0.016 0.000 2.466 73 C HA 0.019 4.451 4.460 -0.046 0.000 0.278 73 C C 2.671 177.658 174.990 -0.006 0.000 1.288 73 C CA 0.312 59.315 59.018 -0.024 0.000 1.722 73 C CB -1.117 26.602 27.740 -0.035 0.000 2.017 73 C HN 0.666 nan 8.230 nan 0.000 0.488 74 E N 1.034 121.228 120.200 -0.009 0.000 2.085 74 E HA -0.294 4.028 4.350 -0.046 0.000 0.194 74 E C 2.034 178.643 176.600 0.016 0.000 0.994 74 E CA 1.691 58.089 56.400 -0.004 0.000 0.801 74 E CB -0.105 29.582 29.700 -0.020 0.000 0.743 74 E HN 0.583 nan 8.360 nan 0.000 0.453 75 E N 0.802 121.010 120.200 0.014 0.000 2.077 75 E HA -0.171 4.151 4.350 -0.046 0.000 0.193 75 E C 1.922 178.549 176.600 0.045 0.000 0.989 75 E CA 1.292 57.707 56.400 0.024 0.000 0.800 75 E CB -0.342 29.367 29.700 0.016 0.000 0.746 75 E HN 0.386 nan 8.360 nan 0.000 0.452 76 I N 0.417 121.014 120.570 0.045 0.000 2.151 76 I HA -0.292 3.851 4.170 -0.046 0.000 0.243 76 I C 2.019 178.192 176.117 0.094 0.000 1.080 76 I CA 0.895 62.233 61.300 0.065 0.000 1.339 76 I CB -0.323 37.694 38.000 0.028 0.000 1.039 76 I HN 0.220 nan 8.210 nan 0.000 0.409 77 I N 0.603 121.240 120.570 0.111 0.000 2.226 77 I HA -0.257 3.885 4.170 -0.046 0.000 0.245 77 I C 2.178 178.449 176.117 0.256 0.000 1.100 77 I CA 1.550 62.966 61.300 0.192 0.000 1.374 77 I CB -1.696 36.427 38.000 0.206 0.000 1.057 77 I HN 0.317 nan 8.210 nan 0.000 0.413 78 N N 1.005 119.806 118.700 0.168 0.000 2.205 78 N HA -0.132 4.580 4.740 -0.046 0.000 0.186 78 N C 2.031 177.623 175.510 0.138 0.000 1.015 78 N CA 1.291 54.433 53.050 0.153 0.000 0.862 78 N CB -0.295 38.224 38.487 0.052 0.000 0.986 78 N HN 0.233 nan 8.380 nan 0.000 0.429 79 S N -0.178 115.573 115.700 0.085 0.000 2.382 79 S HA -0.120 4.323 4.470 -0.046 0.000 0.228 79 S C 2.227 176.812 174.600 -0.024 0.000 1.027 79 S CA 0.682 58.896 58.200 0.023 0.000 0.991 79 S CB -0.455 62.760 63.200 0.024 0.000 0.823 79 S HN 0.526 nan 8.310 nan 0.000 0.469 80 C N 0.887 120.209 119.300 0.038 0.000 2.432 80 C HA -0.057 4.375 4.460 -0.046 0.000 0.277 80 C C 2.241 177.187 174.990 -0.073 0.000 1.249 80 C CA 0.586 59.604 59.018 0.001 0.000 1.725 80 C CB -1.652 26.116 27.740 0.047 0.000 2.028 80 C HN 0.591 nan 8.230 nan 0.000 0.477 81 F N 0.748 120.706 119.950 0.014 0.000 2.171 81 F HA -0.051 4.449 4.527 -0.045 0.000 0.300 81 F C 2.653 178.428 175.800 -0.041 0.000 1.090 81 F CA 1.917 59.917 58.000 0.001 0.000 1.293 81 F CB -0.571 38.420 39.000 -0.015 0.000 1.013 81 F HN 0.187 nan 8.300 nan 0.000 0.486 82 R N 0.252 120.806 120.500 0.091 0.000 2.081 82 R HA -0.139 4.173 4.340 -0.046 0.000 0.235 82 R C 2.315 178.544 176.300 -0.118 0.000 1.131 82 R CA 1.347 57.444 56.100 -0.005 0.000 0.960 82 R CB -0.425 29.861 30.300 -0.023 0.000 0.856 82 R HN 0.268 nan 8.270 nan 0.000 0.436 83 A N -0.568 122.063 122.820 -0.314 0.000 1.898 83 A HA -0.021 4.271 4.320 -0.046 0.000 0.214 83 A C 1.451 178.707 177.584 -0.546 0.000 1.183 83 A CA 0.968 52.602 52.037 -0.672 0.000 0.622 83 A CB -0.117 18.048 19.000 -1.391 0.000 0.824 83 A HN 0.417 nan 8.150 nan 0.000 0.444 84 F N -2.159 117.793 119.950 0.004 0.000 2.746 84 F HA 0.386 4.886 4.527 -0.044 0.000 0.320 84 F C 1.671 177.451 175.800 -0.033 0.000 1.097 84 F CA 0.267 58.254 58.000 -0.021 0.000 1.195 84 F CB 0.739 39.716 39.000 -0.039 0.000 1.056 84 F HN 0.353 nan 8.300 nan 0.000 0.562 85 G N 2.204 111.074 108.800 0.116 0.000 2.168 85 G HA2 -0.305 3.627 3.960 -0.046 0.000 0.263 85 G HA3 -0.305 3.627 3.960 -0.046 0.000 0.263 85 G C 0.176 175.147 174.900 0.118 0.000 0.977 85 G CA 0.522 45.709 45.100 0.144 0.000 0.659 85 G HN 0.552 nan 8.290 nan 0.000 0.533 86 R N -2.369 118.034 120.500 -0.161 0.000 2.728 86 R HA 0.647 4.959 4.340 -0.046 0.000 0.274 86 R C -1.575 174.244 176.300 -0.802 0.000 1.032 86 R CA -0.431 55.411 56.100 -0.429 0.000 0.866 86 R CB 0.858 31.092 30.300 -0.109 0.000 1.263 86 R HN 0.759 nan 8.270 nan 0.000 0.475 87 C N 1.725 120.543 119.300 -0.804 0.000 2.620 87 C HA 0.425 4.857 4.460 -0.046 0.000 0.356 87 C C -0.144 174.817 174.990 -0.048 0.000 1.082 87 C CA -0.379 58.388 59.018 -0.418 0.000 1.293 87 C CB 0.911 28.323 27.740 -0.548 0.000 1.836 87 C HN 0.967 nan 8.230 nan 0.000 0.453 88 D N 2.284 122.776 120.400 0.154 0.000 2.380 88 D HA 0.158 4.771 4.640 -0.046 0.000 0.212 88 D C 0.099 176.643 176.300 0.408 0.000 1.021 88 D CA 0.860 55.021 54.000 0.268 0.000 0.884 88 D CB 1.098 42.032 40.800 0.223 0.000 1.001 88 D HN 0.382 nan 8.370 nan 0.000 0.506 89 V N 1.738 121.830 119.914 0.298 0.000 2.760 89 V HA 0.320 4.412 4.120 -0.046 0.000 0.309 89 V C -1.204 174.850 176.094 -0.068 0.000 1.077 89 V CA -0.889 61.424 62.300 0.022 0.000 0.910 89 V CB 2.961 34.706 31.823 -0.130 0.000 1.008 89 V HN -0.035 nan 8.190 nan 0.000 0.424 90 L N 6.057 127.088 121.223 -0.321 0.000 2.349 90 L HA 0.805 5.117 4.340 -0.046 0.000 0.278 90 L C -0.950 175.783 176.870 -0.227 0.000 0.996 90 L CA -0.125 54.549 54.840 -0.276 0.000 0.825 90 L CB 1.909 43.685 42.059 -0.473 0.000 1.243 90 L HN 0.419 nan 8.230 nan 0.000 0.412 91 V N 5.051 124.879 119.914 -0.143 0.000 2.384 91 V HA 0.488 4.580 4.120 -0.046 0.000 0.287 91 V C -0.297 175.742 176.094 -0.093 0.000 1.020 91 V CA -0.693 61.535 62.300 -0.120 0.000 0.850 91 V CB 1.479 33.243 31.823 -0.099 0.000 0.987 91 V HN 0.730 nan 8.190 nan 0.000 0.436 92 N N 3.936 122.579 118.700 -0.095 0.000 2.558 92 N HA 0.175 4.887 4.740 -0.046 0.000 0.233 92 N C 0.562 176.040 175.510 -0.054 0.000 1.038 92 N CA 0.036 53.039 53.050 -0.078 0.000 0.934 92 N CB 1.128 39.567 38.487 -0.081 0.000 1.175 92 N HN 0.795 nan 8.380 nan 0.000 0.512 93 N N 1.336 120.017 118.700 -0.032 0.000 2.460 93 N HA 0.076 4.788 4.740 -0.046 0.000 0.193 93 N C 0.134 175.656 175.510 0.020 0.000 1.080 93 N CA -0.156 52.889 53.050 -0.008 0.000 0.869 93 N CB 0.319 38.809 38.487 0.005 0.000 1.201 93 N HN 0.379 nan 8.380 nan 0.000 0.457 94 A N 0.294 123.134 122.820 0.034 0.000 2.546 94 A HA 0.397 4.690 4.320 -0.046 0.000 0.243 94 A C -0.033 177.591 177.584 0.067 0.000 1.063 94 A CA 0.411 52.494 52.037 0.077 0.000 0.757 94 A CB -0.125 18.923 19.000 0.081 0.000 0.991 94 A HN 0.258 nan 8.150 nan 0.000 0.503 95 S N 0.934 116.699 115.700 0.109 0.000 2.603 95 S HA 0.594 5.036 4.470 -0.046 0.000 0.274 95 S C -0.412 174.309 174.600 0.202 0.000 1.168 95 S CA 0.086 58.371 58.200 0.142 0.000 0.963 95 S CB 0.937 64.225 63.200 0.145 0.000 1.078 95 S HN 1.837 nan 8.310 nan 0.000 0.477 96 A N 3.618 126.564 122.820 0.211 0.000 2.327 96 A HA 0.827 5.119 4.320 -0.046 0.000 0.283 96 A C -0.820 176.929 177.584 0.275 0.000 1.127 96 A CA -0.363 51.816 52.037 0.237 0.000 0.810 96 A CB 0.186 19.304 19.000 0.196 0.000 1.066 96 A HN 1.161 nan 8.150 nan 0.000 0.492 97 F N 3.392 123.353 119.950 0.018 0.000 2.787 97 F HA 0.577 5.080 4.527 -0.041 0.000 0.340 97 F C -1.468 174.352 175.800 0.033 0.000 1.232 97 F CA -0.485 57.436 58.000 -0.132 0.000 1.051 97 F CB 1.129 40.010 39.000 -0.198 0.000 1.330 97 F HN 0.780 nan 8.300 nan 0.000 0.522 98 Y N 3.942 123.971 120.300 -0.452 0.000 2.687 98 Y HA 0.663 5.186 4.550 -0.045 0.000 0.338 98 Y C -3.263 172.311 175.900 -0.543 0.000 1.189 98 Y CA -2.806 55.032 58.100 -0.438 0.000 1.097 98 Y CB 0.345 38.669 38.460 -0.225 0.000 1.342 98 Y HN 0.257 nan 8.280 nan 0.000 0.461 99 P HA 0.269 nan 4.420 nan 0.000 0.274 99 P C -0.502 176.595 177.300 -0.339 0.000 1.231 99 P CA -0.183 62.281 63.100 -1.061 0.000 0.790 99 P CB 1.379 32.447 31.700 -1.054 0.000 0.951 100 T N -1.381 112.992 114.554 -0.301 0.000 3.209 100 T HA 0.413 4.735 4.350 -0.046 0.000 0.366 100 T C -2.772 171.864 174.700 -0.107 0.000 1.293 100 T CA -2.226 59.811 62.100 -0.104 0.000 1.417 100 T CB -0.012 68.840 68.868 -0.027 0.000 1.013 100 T HN 0.118 nan 8.240 nan 0.000 0.572 101 P HA 0.244 nan 4.420 nan 0.000 0.268 101 P C 1.087 178.365 177.300 -0.036 0.000 1.204 101 P CA -0.553 62.502 63.100 -0.075 0.000 0.768 101 P CB 0.857 32.516 31.700 -0.069 0.000 0.842 102 L N 1.609 122.821 121.223 -0.019 0.000 2.083 102 L HA -0.053 4.260 4.340 -0.046 0.000 0.209 102 L C 1.035 177.901 176.870 -0.007 0.000 1.083 102 L CA 1.218 56.053 54.840 -0.008 0.000 0.752 102 L CB -0.296 41.764 42.059 0.002 0.000 0.899 102 L HN 0.202 nan 8.230 nan 0.000 0.433 114 K N 0.977 121.321 120.400 -0.093 0.000 2.168 114 K HA 0.487 4.779 4.320 -0.046 0.000 0.258 114 K C 0.586 177.167 176.600 -0.033 0.000 1.010 114 K CA 0.104 56.350 56.287 -0.067 0.000 0.929 114 K CB 0.889 33.330 32.500 -0.099 0.000 0.998 114 K HN 0.687 nan 8.250 nan 0.000 0.479 115 T N -2.210 112.337 114.554 -0.011 0.000 2.813 115 T HA 0.006 4.328 4.350 -0.046 0.000 0.297 115 T C 1.233 175.943 174.700 0.017 0.000 1.036 115 T CA -0.832 61.269 62.100 0.001 0.000 1.044 115 T CB 1.159 70.030 68.868 0.005 0.000 0.993 115 T HN 0.319 nan 8.240 nan 0.000 0.535 116 V N 1.464 121.388 119.914 0.017 0.000 2.407 116 V HA -0.139 3.953 4.120 -0.046 0.000 0.248 116 V C 2.691 178.806 176.094 0.034 0.000 1.055 116 V CA 2.230 64.547 62.300 0.028 0.000 1.049 116 V CB -0.974 30.859 31.823 0.017 0.000 0.662 116 V HN 0.968 nan 8.190 nan 0.000 0.455 117 E N -0.699 119.517 120.200 0.026 0.000 2.110 117 E HA -0.203 4.120 4.350 -0.046 0.000 0.193 117 E C 2.071 178.695 176.600 0.040 0.000 0.988 117 E CA 1.885 58.301 56.400 0.027 0.000 0.804 117 E CB -1.091 28.620 29.700 0.019 0.000 0.745 117 E HN 0.604 nan 8.360 nan 0.000 0.458 118 T N 1.808 116.389 114.554 0.046 0.000 2.777 118 T HA -0.139 4.183 4.350 -0.046 0.000 0.266 118 T C 2.009 176.777 174.700 0.113 0.000 1.040 118 T CA 1.588 63.727 62.100 0.065 0.000 1.141 118 T CB -0.166 68.731 68.868 0.047 0.000 0.868 118 T HN 0.240 nan 8.240 nan 0.000 0.444 119 Q N 0.362 120.242 119.800 0.133 0.000 2.050 119 Q HA -0.077 4.235 4.340 -0.046 0.000 0.202 119 Q C 2.580 178.657 176.000 0.128 0.000 0.980 119 Q CA 1.223 57.159 55.803 0.221 0.000 0.840 119 Q CB -0.496 28.374 28.738 0.220 0.000 0.898 119 Q HN 0.319 nan 8.270 nan 0.000 0.424 120 V N 1.136 121.096 119.914 0.076 0.000 2.255 120 V HA -0.327 3.766 4.120 -0.046 0.000 0.247 120 V C 2.317 178.437 176.094 0.044 0.000 1.051 120 V CA 1.934 64.260 62.300 0.044 0.000 1.018 120 V CB -1.153 30.686 31.823 0.028 0.000 0.641 120 V HN 0.451 nan 8.190 nan 0.000 0.445 121 A N -0.488 122.363 122.820 0.051 0.000 1.892 121 A HA -0.288 4.005 4.320 -0.046 0.000 0.218 121 A C 2.189 179.807 177.584 0.057 0.000 1.188 121 A CA 2.252 54.317 52.037 0.046 0.000 0.631 121 A CB -0.494 18.533 19.000 0.045 0.000 0.822 121 A HN 0.669 nan 8.150 nan 0.000 0.447 122 E N -0.591 119.666 120.200 0.095 0.000 2.051 122 E HA -0.034 4.289 4.350 -0.046 0.000 0.189 122 E C 1.997 178.643 176.600 0.077 0.000 0.979 122 E CA 1.026 57.496 56.400 0.117 0.000 0.803 122 E CB -0.201 29.637 29.700 0.231 0.000 0.761 122 E HN 0.608 nan 8.360 nan 0.000 0.451 123 L N 0.737 121.983 121.223 0.039 0.000 2.179 123 L HA -0.082 4.230 4.340 -0.046 0.000 0.208 123 L C 2.225 179.099 176.870 0.007 0.000 1.096 123 L CA 0.320 55.156 54.840 -0.006 0.000 0.779 123 L CB -0.084 41.928 42.059 -0.079 0.000 0.922 123 L HN 0.171 nan 8.230 nan 0.000 0.443 124 I N -0.224 120.351 120.570 0.007 0.000 2.400 124 I HA -0.039 4.103 4.170 -0.046 0.000 0.248 124 I C 2.624 178.741 176.117 -0.001 0.000 1.109 124 I CA 1.320 62.616 61.300 -0.006 0.000 1.425 124 I CB -1.868 36.127 38.000 -0.009 0.000 1.094 124 I HN 0.179 nan 8.210 nan 0.000 0.425 125 G N 1.568 110.375 108.800 0.012 0.000 2.480 125 G HA2 -0.310 3.622 3.960 -0.046 0.000 0.216 125 G HA3 -0.310 3.622 3.960 -0.046 0.000 0.216 125 G C 1.770 176.675 174.900 0.009 0.000 1.200 125 G CA 2.110 47.218 45.100 0.013 0.000 0.782 125 G HN 0.459 nan 8.290 nan 0.000 0.554 126 T N -1.020 113.543 114.554 0.014 0.000 2.777 126 T HA -0.083 4.239 4.350 -0.046 0.000 0.266 126 T C 2.115 176.818 174.700 0.005 0.000 1.040 126 T CA 1.497 63.604 62.100 0.011 0.000 1.141 126 T CB -0.327 68.567 68.868 0.043 0.000 0.868 126 T HN 0.193 nan 8.240 nan 0.000 0.444 127 N N 1.501 120.202 118.700 0.002 0.000 2.270 127 N HA 0.172 4.884 4.740 -0.046 0.000 0.181 127 N C 1.784 177.270 175.510 -0.041 0.000 1.016 127 N CA 1.386 54.416 53.050 -0.032 0.000 0.870 127 N CB -0.028 38.411 38.487 -0.081 0.000 0.979 127 N HN 0.685 nan 8.380 nan 0.000 0.431 128 A N -0.279 122.528 122.820 -0.022 0.000 1.853 128 A HA 0.219 4.512 4.320 -0.046 0.000 0.204 128 A C 1.761 179.366 177.584 0.035 0.000 1.724 128 A CA -0.158 51.872 52.037 -0.011 0.000 1.105 128 A CB 0.200 19.179 19.000 -0.035 0.000 1.101 128 A HN -0.037 nan 8.150 nan 0.000 0.495 129 I N 0.944 121.534 120.570 0.034 0.000 2.233 129 I HA -0.083 4.060 4.170 -0.046 0.000 0.243 129 I C 2.876 179.077 176.117 0.140 0.000 1.093 129 I CA 1.655 63.009 61.300 0.089 0.000 1.380 129 I CB -1.651 36.377 38.000 0.047 0.000 1.067 129 I HN 0.324 nan 8.210 nan 0.000 0.413 130 A N 1.891 124.746 122.820 0.058 0.000 1.858 130 A HA -0.106 4.186 4.320 -0.046 0.000 0.216 130 A C 0.207 177.799 177.584 0.013 0.000 1.190 130 A CA 1.639 53.687 52.037 0.019 0.000 0.617 130 A CB -2.067 16.913 19.000 -0.033 0.000 0.827 130 A HN 0.259 nan 8.150 nan 0.000 0.443 131 P HA -0.209 nan 4.420 nan 0.000 0.217 131 P C 1.438 178.768 177.300 0.049 0.000 1.151 131 P CA 1.418 64.522 63.100 0.005 0.000 0.849 131 P CB -0.163 31.538 31.700 0.002 0.000 0.787 132 F N -0.186 119.741 119.950 -0.039 0.000 2.163 132 F HA -0.093 4.406 4.527 -0.048 0.000 0.297 132 F C 1.925 177.715 175.800 -0.017 0.000 1.094 132 F CA 1.326 59.310 58.000 -0.026 0.000 1.290 132 F CB -0.904 38.082 39.000 -0.022 0.000 1.017 132 F HN -0.262 nan 8.300 nan 0.000 0.483 133 L N -0.047 121.110 121.223 -0.109 0.000 2.056 133 L HA -0.197 4.115 4.340 -0.046 0.000 0.207 133 L C 2.485 179.253 176.870 -0.169 0.000 1.078 133 L CA 1.077 55.788 54.840 -0.215 0.000 0.749 133 L CB -0.765 41.281 42.059 -0.023 0.000 0.901 133 L HN 0.232 nan 8.230 nan 0.000 0.433 134 L N -0.843 120.325 121.223 -0.092 0.000 2.083 134 L HA -0.198 4.114 4.340 -0.046 0.000 0.209 134 L C 2.606 179.460 176.870 -0.027 0.000 1.083 134 L CA 1.358 56.168 54.840 -0.050 0.000 0.752 134 L CB -0.718 41.309 42.059 -0.054 0.000 0.899 134 L HN 0.247 nan 8.230 nan 0.000 0.433 135 T N -0.496 114.005 114.554 -0.088 0.000 2.708 135 T HA -0.270 4.052 4.350 -0.046 0.000 0.266 135 T C 1.824 176.490 174.700 -0.057 0.000 1.037 135 T CA 1.658 63.718 62.100 -0.067 0.000 1.146 135 T CB -0.181 68.630 68.868 -0.095 0.000 0.865 135 T HN 0.264 nan 8.240 nan 0.000 0.435 136 M N 1.160 120.626 119.600 -0.224 0.000 2.082 136 M HA -0.183 4.269 4.480 -0.046 0.000 0.258 136 M C 2.350 178.584 176.300 -0.111 0.000 1.071 136 M CA 1.882 57.041 55.300 -0.234 0.000 1.103 136 M CB -0.259 32.103 32.600 -0.396 0.000 1.307 136 M HN 0.125 nan 8.290 nan 0.000 0.409 137 S N 0.141 115.796 115.700 -0.074 0.000 2.368 137 S HA -0.164 4.278 4.470 -0.046 0.000 0.225 137 S C 1.570 176.194 174.600 0.040 0.000 1.030 137 S CA 1.599 59.782 58.200 -0.028 0.000 0.999 137 S CB -0.781 62.415 63.200 -0.007 0.000 0.844 137 S HN 0.627 nan 8.310 nan 0.000 0.459 138 F N 2.602 122.533 119.950 -0.032 0.000 2.069 138 F HA -0.188 4.315 4.527 -0.041 0.000 0.298 138 F C 2.357 178.160 175.800 0.004 0.000 1.113 138 F CA 1.351 59.368 58.000 0.027 0.000 1.214 138 F CB -0.619 38.386 39.000 0.007 0.000 0.978 138 F HN 0.185 nan 8.300 nan 0.000 0.474 139 A N 0.031 122.919 122.820 0.114 0.000 1.898 139 A HA -0.177 4.115 4.320 -0.046 0.000 0.216 139 A C 2.121 179.588 177.584 -0.195 0.000 1.181 139 A CA 1.554 53.559 52.037 -0.053 0.000 0.620 139 A CB -0.789 18.190 19.000 -0.036 0.000 0.819 139 A HN 0.610 nan 8.150 nan 0.000 0.442 140 Q N -0.789 118.909 119.800 -0.169 0.000 2.124 140 Q HA -0.120 4.192 4.340 -0.046 0.000 0.202 140 Q C 2.010 177.883 176.000 -0.212 0.000 0.977 140 Q CA 0.865 56.555 55.803 -0.188 0.000 0.850 140 Q CB -0.236 28.410 28.738 -0.153 0.000 0.901 140 Q HN 0.417 nan 8.270 nan 0.000 0.429 141 R N 0.641 120.999 120.500 -0.236 0.000 2.189 141 R HA 0.009 4.321 4.340 -0.046 0.000 0.223 141 R C 1.008 177.121 176.300 -0.311 0.000 1.092 141 R CA 0.597 56.477 56.100 -0.368 0.000 0.989 141 R CB -0.117 29.886 30.300 -0.495 0.000 0.876 141 R HN 0.341 nan 8.270 nan 0.000 0.457 153 N N 3.371 122.104 118.700 0.056 0.000 2.851 153 N HA 0.411 5.124 4.740 -0.046 0.000 0.248 153 N C -0.945 174.631 175.510 0.110 0.000 1.221 153 N CA -0.528 52.563 53.050 0.068 0.000 0.847 153 N CB 0.266 38.786 38.487 0.056 0.000 1.150 153 N HN 0.758 nan 8.380 nan 0.000 0.507 154 L N 1.528 122.830 121.223 0.132 0.000 2.305 154 L HA 0.543 4.855 4.340 -0.046 0.000 0.281 154 L C 0.487 177.453 176.870 0.159 0.000 1.085 154 L CA -0.451 54.523 54.840 0.224 0.000 0.813 154 L CB 0.907 43.137 42.059 0.284 0.000 1.157 154 L HN 0.517 nan 8.230 nan 0.000 0.436 155 S N 3.383 119.141 115.700 0.098 0.000 2.587 155 S HA 0.741 5.183 4.470 -0.046 0.000 0.269 155 S C -1.108 173.335 174.600 -0.261 0.000 1.154 155 S CA -0.890 57.273 58.200 -0.062 0.000 0.824 155 S CB 1.672 64.835 63.200 -0.061 0.000 1.118 155 S HN 0.425 nan 8.310 nan 0.000 0.462 156 I N 1.371 121.781 120.570 -0.267 0.000 2.498 156 I HA 0.598 4.740 4.170 -0.046 0.000 0.290 156 I C -1.224 174.777 176.117 -0.193 0.000 1.032 156 I CA -1.089 60.018 61.300 -0.322 0.000 1.073 156 I CB 2.273 40.054 38.000 -0.365 0.000 1.251 156 I HN 0.530 nan 8.210 nan 0.000 0.426 157 V N 5.189 124.998 119.914 -0.175 0.000 2.444 157 V HA 0.407 4.499 4.120 -0.046 0.000 0.294 157 V C -0.441 175.588 176.094 -0.108 0.000 1.022 157 V CA -0.796 61.430 62.300 -0.123 0.000 0.850 157 V CB 1.679 33.438 31.823 -0.108 0.000 0.992 157 V HN 0.621 nan 8.190 nan 0.000 0.426 158 N N 4.267 122.914 118.700 -0.088 0.000 2.438 158 N HA 0.405 5.117 4.740 -0.046 0.000 0.282 158 N C -0.751 174.718 175.510 -0.068 0.000 1.037 158 N CA -0.603 52.400 53.050 -0.077 0.000 0.942 158 N CB 2.095 40.540 38.487 -0.070 0.000 1.136 158 N HN 0.414 nan 8.380 nan 0.000 0.481 159 L N 2.614 123.799 121.223 -0.063 0.000 2.407 159 L HA 0.197 4.509 4.340 -0.046 0.000 0.282 159 L C 0.602 177.429 176.870 -0.072 0.000 1.110 159 L CA 0.024 54.828 54.840 -0.059 0.000 0.863 159 L CB -0.560 41.471 42.059 -0.048 0.000 1.207 159 L HN 0.536 nan 8.230 nan 0.000 0.454 160 C N 2.472 121.725 119.300 -0.078 0.000 2.566 160 C HA 0.505 4.937 4.460 -0.046 0.000 0.401 160 C C 0.456 175.384 174.990 -0.105 0.000 2.232 160 C CA -0.568 58.389 59.018 -0.102 0.000 1.808 160 C CB 1.755 29.436 27.740 -0.098 0.000 2.068 160 C HN 0.724 nan 8.230 nan 0.000 0.441 161 D N -0.964 119.363 120.400 -0.123 0.000 2.686 161 D HA 0.464 5.076 4.640 -0.046 0.000 0.249 161 D C 0.360 176.600 176.300 -0.100 0.000 1.260 161 D CA -0.230 53.707 54.000 -0.104 0.000 0.910 161 D CB 1.655 42.392 40.800 -0.105 0.000 1.323 161 D HN 0.553 nan 8.370 nan 0.000 0.561 162 A N 4.185 126.959 122.820 -0.077 0.000 2.024 162 A HA -0.129 4.163 4.320 -0.046 0.000 0.220 162 A C 1.583 179.133 177.584 -0.056 0.000 1.164 162 A CA 1.070 53.070 52.037 -0.062 0.000 0.643 162 A CB -0.246 18.725 19.000 -0.048 0.000 0.806 162 A HN 0.604 nan 8.150 nan 0.000 0.451 163 M N 0.517 120.082 119.600 -0.057 0.000 2.530 163 M HA 0.064 4.516 4.480 -0.046 0.000 0.231 163 M C 1.624 177.904 176.300 -0.033 0.000 1.180 163 M CA 0.263 55.541 55.300 -0.038 0.000 0.985 163 M CB -0.753 31.822 32.600 -0.041 0.000 1.623 163 M HN 0.348 nan 8.290 nan 0.000 0.475 164 V N -1.418 118.443 119.914 -0.088 0.000 2.546 164 V HA -0.201 3.891 4.120 -0.046 0.000 0.254 164 V C 1.176 177.269 176.094 -0.002 0.000 1.076 164 V CA 1.755 63.971 62.300 -0.140 0.000 1.087 164 V CB -0.754 30.788 31.823 -0.469 0.000 0.674 164 V HN 0.320 nan 8.190 nan 0.000 0.470 165 D N -0.363 120.054 120.400 0.029 0.000 2.369 165 D HA 0.153 4.765 4.640 -0.046 0.000 0.211 165 D C 0.645 176.995 176.300 0.084 0.000 1.077 165 D CA 0.256 54.323 54.000 0.112 0.000 0.842 165 D CB 0.482 41.336 40.800 0.091 0.000 0.947 165 D HN 0.610 nan 8.370 nan 0.000 0.509 166 Q N 1.456 121.294 119.800 0.063 0.000 2.965 166 Q HA 0.233 4.545 4.340 -0.046 0.000 0.288 166 Q C -2.424 173.616 176.000 0.065 0.000 0.974 166 Q CA -1.389 54.453 55.803 0.064 0.000 0.849 166 Q CB 2.043 30.813 28.738 0.053 0.000 1.280 166 Q HN 0.046 nan 8.270 nan 0.000 0.441 167 P HA 0.080 nan 4.420 nan 0.000 0.272 167 P C -0.367 176.994 177.300 0.102 0.000 1.230 167 P CA -0.346 62.815 63.100 0.103 0.000 0.788 167 P CB 0.969 32.751 31.700 0.137 0.000 0.949 168 C N 2.298 121.654 119.300 0.094 0.000 2.539 168 C HA 0.329 4.761 4.460 -0.046 0.000 0.392 168 C C 1.099 176.248 174.990 0.265 0.000 1.269 168 C CA -0.382 58.706 59.018 0.117 0.000 2.250 168 C CB -0.425 27.271 27.740 -0.073 0.000 2.584 168 C HN 0.620 nan 8.230 nan 0.000 0.589 169 M N 3.357 123.103 119.600 0.244 0.000 2.261 169 M HA 0.321 4.773 4.480 -0.046 0.000 0.350 169 M C 1.017 177.464 176.300 0.244 0.000 1.343 169 M CA 1.551 56.977 55.300 0.210 0.000 1.003 169 M CB -0.160 32.541 32.600 0.169 0.000 1.848 169 M HN 1.135 nan 8.290 nan 0.000 0.456 170 A N 3.792 126.684 122.820 0.119 0.000 2.979 170 A HA -0.227 4.065 4.320 -0.046 0.000 0.260 170 A C 0.323 177.799 177.584 -0.179 0.000 1.282 170 A CA 1.428 53.445 52.037 -0.034 0.000 0.971 170 A CB -2.639 16.294 19.000 -0.113 0.000 1.124 170 A HN 0.799 nan 8.150 nan 0.000 0.826 171 F N 0.402 120.367 119.950 0.026 0.000 2.850 171 F HA 0.279 4.780 4.527 -0.043 0.000 0.306 171 F C 1.748 177.601 175.800 0.089 0.000 1.162 171 F CA 0.701 58.724 58.000 0.037 0.000 1.327 171 F CB 0.334 39.366 39.000 0.054 0.000 0.953 171 F HN 0.176 nan 8.300 nan 0.000 0.507 172 S N 0.435 116.228 115.700 0.155 0.000 2.359 172 S HA -0.225 4.217 4.470 -0.046 0.000 0.223 172 S C 2.230 176.897 174.600 0.111 0.000 1.039 172 S CA 1.535 59.805 58.200 0.117 0.000 1.042 172 S CB -0.336 62.899 63.200 0.057 0.000 0.915 172 S HN 0.445 nan 8.310 nan 0.000 0.439 173 L N -0.402 120.871 121.223 0.083 0.000 2.046 173 L HA -0.142 4.171 4.340 -0.046 0.000 0.208 173 L C 2.365 179.290 176.870 0.091 0.000 1.077 173 L CA 1.582 56.457 54.840 0.059 0.000 0.747 173 L CB -0.526 41.548 42.059 0.025 0.000 0.896 173 L HN 0.360 nan 8.230 nan 0.000 0.432 174 Y N 0.814 121.135 120.300 0.035 0.000 2.181 174 Y HA -0.315 4.206 4.550 -0.048 0.000 0.288 174 Y C 2.563 178.522 175.900 0.099 0.000 1.146 174 Y CA 2.050 60.199 58.100 0.082 0.000 1.164 174 Y CB -0.372 38.214 38.460 0.211 0.000 0.982 174 Y HN 0.226 nan 8.280 nan 0.000 0.515 175 N N -0.066 118.733 118.700 0.165 0.000 2.120 175 N HA -0.215 4.497 4.740 -0.046 0.000 0.188 175 N C 1.853 177.394 175.510 0.052 0.000 1.024 175 N CA 1.761 54.860 53.050 0.082 0.000 0.852 175 N CB -0.198 38.404 38.487 0.191 0.000 1.003 175 N HN 0.457 nan 8.380 nan 0.000 0.424 176 M N 0.233 119.863 119.600 0.051 0.000 2.080 176 M HA -0.117 4.335 4.480 -0.046 0.000 0.260 176 M C 2.350 178.646 176.300 -0.006 0.000 1.068 176 M CA 1.907 57.225 55.300 0.029 0.000 1.109 176 M CB -0.597 32.008 32.600 0.008 0.000 1.342 176 M HN 0.233 nan 8.290 nan 0.000 0.405 177 G N 0.181 108.940 108.800 -0.069 0.000 2.402 177 G HA2 -0.178 3.754 3.960 -0.046 0.000 0.216 177 G HA3 -0.178 3.754 3.960 -0.046 0.000 0.216 177 G C 1.643 176.451 174.900 -0.154 0.000 1.162 177 G CA 0.661 45.697 45.100 -0.107 0.000 0.777 177 G HN 0.219 nan 8.290 nan 0.000 0.539 178 K N 0.231 120.469 120.400 -0.271 0.000 2.148 178 K HA -0.033 4.260 4.320 -0.046 0.000 0.204 178 K C 2.056 178.553 176.600 -0.172 0.000 1.050 178 K CA 0.675 56.796 56.287 -0.277 0.000 0.942 178 K CB -0.557 31.698 32.500 -0.410 0.000 0.724 178 K HN 0.391 nan 8.250 nan 0.000 0.446 179 H N 0.258 119.255 119.070 -0.122 0.000 2.357 179 H HA 0.029 4.560 4.556 -0.043 0.000 0.301 179 H C 1.834 177.121 175.328 -0.069 0.000 1.082 179 H CA 1.432 57.434 56.048 -0.077 0.000 1.342 179 H CB 0.232 29.960 29.762 -0.056 0.000 1.389 179 H HN 0.167 nan 8.280 nan 0.000 0.511 180 A N 0.997 123.848 122.820 0.051 0.000 1.933 180 A HA -0.144 4.149 4.320 -0.046 0.000 0.218 180 A C 2.452 180.024 177.584 -0.019 0.000 1.175 180 A CA 1.100 53.137 52.037 -0.000 0.000 0.628 180 A CB -0.700 18.283 19.000 -0.029 0.000 0.814 180 A HN 0.287 nan 8.150 nan 0.000 0.444 181 L N -0.045 121.152 121.223 -0.044 0.000 2.079 181 L HA -0.124 4.188 4.340 -0.046 0.000 0.210 181 L C 2.443 179.285 176.870 -0.047 0.000 1.081 181 L CA 1.757 56.566 54.840 -0.052 0.000 0.752 181 L CB -0.584 41.423 42.059 -0.086 0.000 0.896 181 L HN 0.187 nan 8.230 nan 0.000 0.433 182 V N -0.365 119.514 119.914 -0.059 0.000 2.343 182 V HA -0.205 3.887 4.120 -0.046 0.000 0.247 182 V C 2.582 178.668 176.094 -0.014 0.000 1.051 182 V CA 1.734 64.005 62.300 -0.049 0.000 1.036 182 V CB -1.530 30.248 31.823 -0.075 0.000 0.654 182 V HN 0.603 nan 8.190 nan 0.000 0.451 183 G N -0.157 108.646 108.800 0.004 0.000 2.422 183 G HA2 -0.244 3.688 3.960 -0.046 0.000 0.218 183 G HA3 -0.244 3.688 3.960 -0.046 0.000 0.218 183 G C 1.583 176.491 174.900 0.012 0.000 1.146 183 G CA 1.116 46.222 45.100 0.010 0.000 0.769 183 G HN 0.452 nan 8.290 nan 0.000 0.547 184 L N 0.966 122.197 121.223 0.014 0.000 2.017 184 L HA 0.010 4.322 4.340 -0.046 0.000 0.208 184 L C 2.852 179.739 176.870 0.029 0.000 1.073 184 L CA 2.618 57.485 54.840 0.044 0.000 0.745 184 L CB -1.068 41.030 42.059 0.064 0.000 0.894 184 L HN 0.166 nan 8.230 nan 0.000 0.432 185 T N -0.397 114.157 114.554 0.001 0.000 2.665 185 T HA -0.260 4.062 4.350 -0.046 0.000 0.268 185 T C 1.825 176.521 174.700 -0.007 0.000 1.035 185 T CA 2.140 64.231 62.100 -0.015 0.000 1.151 185 T CB -0.236 68.614 68.868 -0.031 0.000 0.862 185 T HN 0.524 nan 8.240 nan 0.000 0.438 186 Q N 0.334 120.134 119.800 -0.001 0.000 2.083 186 Q HA 0.006 4.318 4.340 -0.046 0.000 0.198 186 Q C 2.798 178.805 176.000 0.012 0.000 0.969 186 Q CA 1.245 57.049 55.803 0.001 0.000 0.838 186 Q CB -0.103 28.636 28.738 0.002 0.000 0.900 186 Q HN 0.392 nan 8.270 nan 0.000 0.436 187 S N 1.031 116.745 115.700 0.024 0.000 2.355 187 S HA -0.132 4.311 4.470 -0.046 0.000 0.222 187 S C 2.096 176.726 174.600 0.050 0.000 1.031 187 S CA 1.056 59.279 58.200 0.039 0.000 0.993 187 S CB -0.259 62.972 63.200 0.052 0.000 0.859 187 S HN 0.479 nan 8.310 nan 0.000 0.453 188 A N 1.693 124.544 122.820 0.052 0.000 1.898 188 A HA 0.183 4.475 4.320 -0.046 0.000 0.216 188 A C 2.367 179.974 177.584 0.038 0.000 1.181 188 A CA 1.583 53.651 52.037 0.052 0.000 0.620 188 A CB -1.144 17.879 19.000 0.038 0.000 0.819 188 A HN 0.493 nan 8.150 nan 0.000 0.442 189 A N -0.171 122.658 122.820 0.015 0.000 1.892 189 A HA -0.154 4.138 4.320 -0.046 0.000 0.218 189 A C 2.174 179.763 177.584 0.007 0.000 1.188 189 A CA 1.794 53.831 52.037 0.001 0.000 0.631 189 A CB -0.651 18.338 19.000 -0.019 0.000 0.822 189 A HN 0.476 nan 8.150 nan 0.000 0.447 190 L N -0.313 120.917 121.223 0.012 0.000 2.017 190 L HA -0.151 4.161 4.340 -0.046 0.000 0.208 190 L C 2.342 179.230 176.870 0.031 0.000 1.073 190 L CA 2.684 57.530 54.840 0.010 0.000 0.745 190 L CB -1.059 41.007 42.059 0.012 0.000 0.894 190 L HN 0.680 nan 8.230 nan 0.000 0.432 191 E N -0.596 119.641 120.200 0.060 0.000 2.152 191 E HA -0.166 4.156 4.350 -0.046 0.000 0.192 191 E C 2.202 178.910 176.600 0.179 0.000 0.983 191 E CA 0.657 57.119 56.400 0.103 0.000 0.818 191 E CB 0.091 29.857 29.700 0.109 0.000 0.758 191 E HN 0.523 nan 8.360 nan 0.000 0.467 192 L N -0.170 121.152 121.223 0.166 0.000 2.567 192 L HA 0.190 4.502 4.340 -0.046 0.000 0.225 192 L C 2.323 179.308 176.870 0.193 0.000 1.119 192 L CA 0.273 55.272 54.840 0.264 0.000 0.871 192 L CB -0.031 42.136 42.059 0.180 0.000 1.036 192 L HN 0.135 nan 8.230 nan 0.000 0.459 193 A N 1.347 124.210 122.820 0.071 0.000 1.940 193 A HA -0.108 4.184 4.320 -0.046 0.000 0.219 193 A C -0.030 177.524 177.584 -0.050 0.000 1.176 193 A CA 1.427 53.465 52.037 0.002 0.000 0.631 193 A CB -1.572 17.405 19.000 -0.039 0.000 0.814 193 A HN 0.275 nan 8.150 nan 0.000 0.446 194 P HA -0.130 nan 4.420 nan 0.000 0.221 194 P C 0.318 177.367 177.300 -0.419 0.000 1.145 194 P CA 0.975 63.882 63.100 -0.322 0.000 0.795 194 P CB -0.172 31.231 31.700 -0.495 0.000 0.775 195 Y N -1.951 118.357 120.300 0.013 0.000 2.466 195 Y HA 0.351 4.872 4.550 -0.048 0.000 0.272 195 Y C 1.824 177.740 175.900 0.027 0.000 1.169 195 Y CA 0.283 58.394 58.100 0.019 0.000 1.285 195 Y CB -0.564 37.910 38.460 0.023 0.000 1.078 195 Y HN -0.051 nan 8.280 nan 0.000 0.523 196 G N 1.143 110.002 108.800 0.099 0.000 2.153 196 G HA2 -0.316 3.617 3.960 -0.046 0.000 0.252 196 G HA3 -0.316 3.617 3.960 -0.046 0.000 0.252 196 G C -0.053 174.913 174.900 0.110 0.000 0.994 196 G CA 0.063 45.210 45.100 0.078 0.000 0.698 196 G HN 0.371 nan 8.290 nan 0.000 0.521 197 I N 0.939 121.600 120.570 0.153 0.000 2.315 197 I HA 0.366 4.509 4.170 -0.046 0.000 0.291 197 I C 1.041 177.205 176.117 0.079 0.000 1.006 197 I CA -0.682 60.716 61.300 0.162 0.000 1.265 197 I CB 0.840 38.996 38.000 0.261 0.000 1.387 197 I HN 0.034 nan 8.210 nan 0.000 0.475 198 R N 4.904 125.425 120.500 0.034 0.000 2.459 198 R HA 0.686 4.998 4.340 -0.046 0.000 0.281 198 R C -1.075 175.198 176.300 -0.045 0.000 1.050 198 R CA -0.674 55.415 56.100 -0.019 0.000 1.055 198 R CB 1.633 31.908 30.300 -0.043 0.000 1.045 198 R HN 0.350 nan 8.270 nan 0.000 0.495 199 V N 3.057 122.939 119.914 -0.053 0.000 2.524 199 V HA 0.367 4.459 4.120 -0.046 0.000 0.297 199 V C -0.592 175.465 176.094 -0.063 0.000 1.035 199 V CA -0.934 61.325 62.300 -0.068 0.000 0.867 199 V CB 1.549 33.342 31.823 -0.050 0.000 1.004 199 V HN 0.806 nan 8.190 nan 0.000 0.426 200 N N 1.986 120.642 118.700 -0.074 0.000 2.831 200 N HA 0.785 5.497 4.740 -0.046 0.000 0.276 200 N C -0.383 175.093 175.510 -0.058 0.000 1.416 200 N CA -0.390 52.624 53.050 -0.058 0.000 0.799 200 N CB 2.881 41.332 38.487 -0.060 0.000 1.554 200 N HN 0.824 nan 8.380 nan 0.000 0.541 201 G N -0.517 108.258 108.800 -0.042 0.000 2.612 201 G HA2 0.595 4.528 3.960 -0.046 0.000 0.298 201 G HA3 0.595 4.528 3.960 -0.046 0.000 0.298 201 G C -1.458 173.425 174.900 -0.028 0.000 1.336 201 G CA -0.308 44.766 45.100 -0.044 0.000 0.953 201 G HN 0.247 nan 8.290 nan 0.000 0.482 202 V N 0.446 120.340 119.914 -0.034 0.000 2.487 202 V HA 0.722 4.814 4.120 -0.046 0.000 0.298 202 V C 0.049 176.120 176.094 -0.039 0.000 1.028 202 V CA -0.690 61.596 62.300 -0.024 0.000 0.860 202 V CB 1.596 33.407 31.823 -0.020 0.000 0.991 202 V HN 1.191 nan 8.190 nan 0.000 0.427 203 A N 7.300 130.098 122.820 -0.038 0.000 2.431 203 A HA 0.841 5.133 4.320 -0.046 0.000 0.318 203 A C -2.825 174.729 177.584 -0.050 0.000 1.330 203 A CA -1.632 50.374 52.037 -0.052 0.000 0.804 203 A CB 0.750 19.717 19.000 -0.055 0.000 1.135 203 A HN 0.585 nan 8.150 nan 0.000 0.483 204 P HA 0.310 nan 4.420 nan 0.000 0.274 204 P C 0.964 178.221 177.300 -0.070 0.000 1.237 204 P CA 0.180 63.243 63.100 -0.062 0.000 0.793 204 P CB 1.358 33.013 31.700 -0.075 0.000 0.977 205 G N 0.563 109.324 108.800 -0.065 0.000 2.680 205 G HA2 0.232 4.164 3.960 -0.046 0.000 0.224 205 G HA3 0.232 4.164 3.960 -0.046 0.000 0.224 205 G C -0.545 174.295 174.900 -0.099 0.000 1.454 205 G CA 0.078 45.136 45.100 -0.070 0.000 0.900 205 G HN 0.435 nan 8.290 nan 0.000 0.570 206 V N 0.684 120.551 119.914 -0.079 0.000 2.487 206 V HA 0.656 4.749 4.120 -0.046 0.000 0.298 206 V C 0.077 176.129 176.094 -0.071 0.000 1.028 206 V CA -0.510 61.732 62.300 -0.097 0.000 0.860 206 V CB 1.011 32.792 31.823 -0.070 0.000 0.991 206 V HN 0.482 nan 8.190 nan 0.000 0.427 207 S N 3.733 119.379 115.700 -0.089 0.000 3.565 207 S HA 0.639 5.081 4.470 -0.046 0.000 0.242 207 S C -0.132 174.430 174.600 -0.063 0.000 1.023 207 S CA -0.748 57.413 58.200 -0.065 0.000 1.300 207 S CB 0.611 63.771 63.200 -0.066 0.000 1.198 207 S HN 0.602 nan 8.310 nan 0.000 0.697 208 L N 3.090 124.280 121.223 -0.056 0.000 2.628 208 L HA 0.068 4.381 4.340 -0.046 0.000 0.274 208 L C -0.082 176.753 176.870 -0.059 0.000 1.209 208 L CA -0.401 54.414 54.840 -0.042 0.000 0.930 208 L CB -0.172 41.867 42.059 -0.032 0.000 1.183 208 L HN 0.451 nan 8.230 nan 0.000 0.492 209 L N 5.454 126.657 121.223 -0.033 0.000 2.466 209 L HA 0.335 4.647 4.340 -0.046 0.000 0.257 209 L C -1.671 175.192 176.870 -0.010 0.000 1.189 209 L CA -1.578 53.243 54.840 -0.032 0.000 0.813 209 L CB -0.242 41.826 42.059 0.015 0.000 1.118 209 L HN 0.378 nan 8.230 nan 0.000 0.471 210 P HA 0.015 nan 4.420 nan 0.000 0.268 210 P C 1.079 178.414 177.300 0.058 0.000 1.205 210 P CA -0.264 62.872 63.100 0.060 0.000 0.771 210 P CB 0.460 32.234 31.700 0.124 0.000 0.858 211 V N 1.145 121.092 119.914 0.056 0.000 2.380 211 V HA -0.268 3.825 4.120 -0.046 0.000 0.251 211 V C 1.740 177.864 176.094 0.050 0.000 1.063 211 V CA 2.227 64.554 62.300 0.046 0.000 1.055 211 V CB -1.890 29.957 31.823 0.042 0.000 0.657 211 V HN 0.524 nan 8.190 nan 0.000 0.455 212 A N -0.352 122.504 122.820 0.061 0.000 2.123 212 A HA 0.296 4.588 4.320 -0.046 0.000 0.214 212 A C 1.504 179.128 177.584 0.066 0.000 1.152 212 A CA 0.658 52.730 52.037 0.058 0.000 0.728 212 A CB -0.435 18.600 19.000 0.058 0.000 0.814 212 A HN 0.666 nan 8.150 nan 0.000 0.464 213 M N 1.326 120.973 119.600 0.079 0.000 2.269 213 M HA 0.300 4.752 4.480 -0.046 0.000 0.350 213 M C 0.769 177.118 176.300 0.080 0.000 1.429 213 M CA 0.036 55.393 55.300 0.095 0.000 1.063 213 M CB 0.348 33.018 32.600 0.117 0.000 1.841 213 M HN 0.316 nan 8.290 nan 0.000 0.455 214 G N 3.111 111.958 108.800 0.079 0.000 2.554 214 G HA2 0.008 3.940 3.960 -0.046 0.000 0.238 214 G HA3 0.008 3.940 3.960 -0.046 0.000 0.238 214 G C 0.361 175.300 174.900 0.065 0.000 1.259 214 G CA -0.411 44.726 45.100 0.061 0.000 0.843 214 G HN 0.943 nan 8.290 nan 0.000 0.582 215 E N 0.133 120.362 120.200 0.047 0.000 2.058 215 E HA -0.195 4.127 4.350 -0.046 0.000 0.194 215 E C 2.172 178.795 176.600 0.038 0.000 0.997 215 E CA 1.977 58.402 56.400 0.042 0.000 0.801 215 E CB -0.151 29.566 29.700 0.028 0.000 0.746 215 E HN 0.746 nan 8.360 nan 0.000 0.450 216 E N -0.006 120.209 120.200 0.025 0.000 2.077 216 E HA -0.252 4.070 4.350 -0.046 0.000 0.193 216 E C 2.046 178.644 176.600 -0.004 0.000 0.989 216 E CA 1.275 57.679 56.400 0.005 0.000 0.800 216 E CB -0.114 29.585 29.700 -0.002 0.000 0.746 216 E HN 0.361 nan 8.360 nan 0.000 0.452 217 E N 0.341 120.559 120.200 0.029 0.000 2.072 217 E HA -0.199 4.124 4.350 -0.046 0.000 0.191 217 E C 1.978 178.657 176.600 0.132 0.000 0.985 217 E CA 0.940 57.371 56.400 0.050 0.000 0.801 217 E CB 0.131 29.918 29.700 0.145 0.000 0.750 217 E HN 0.178 nan 8.360 nan 0.000 0.452 218 K N 0.515 121.013 120.400 0.164 0.000 2.074 218 K HA -0.185 4.107 4.320 -0.046 0.000 0.209 218 K C 1.818 178.503 176.600 0.142 0.000 1.048 218 K CA 1.564 57.968 56.287 0.194 0.000 0.926 218 K CB -0.109 32.462 32.500 0.118 0.000 0.713 218 K HN 0.113 nan 8.250 nan 0.000 0.444 219 D N 0.660 121.094 120.400 0.057 0.000 2.117 219 D HA -0.138 4.474 4.640 -0.046 0.000 0.198 219 D C 1.759 178.045 176.300 -0.024 0.000 0.982 219 D CA 0.976 54.987 54.000 0.019 0.000 0.828 219 D CB -0.081 40.717 40.800 -0.003 0.000 0.967 219 D HN 0.135 nan 8.370 nan 0.000 0.464 220 K N -0.371 119.961 120.400 -0.112 0.000 2.089 220 K HA -0.199 4.093 4.320 -0.046 0.000 0.210 220 K C 2.081 178.521 176.600 -0.266 0.000 1.048 220 K CA 1.462 57.587 56.287 -0.269 0.000 0.926 220 K CB -0.197 32.011 32.500 -0.486 0.000 0.714 220 K HN 0.239 nan 8.250 nan 0.000 0.448 221 W N 0.241 121.540 121.300 -0.002 0.000 2.480 221 W HA 0.057 4.690 4.660 -0.046 0.000 0.299 221 W C 2.423 178.934 176.519 -0.014 0.000 1.187 221 W CA 0.153 57.494 57.345 -0.008 0.000 1.347 221 W CB -0.093 29.362 29.460 -0.008 0.000 1.121 221 W HN -0.001 nan 8.180 nan 0.000 0.533 222 R N 0.660 121.278 120.500 0.197 0.000 2.119 222 R HA -0.179 4.133 4.340 -0.046 0.000 0.246 222 R C 2.024 178.360 176.300 0.061 0.000 1.146 222 R CA 1.780 57.941 56.100 0.102 0.000 0.962 222 R CB -0.504 29.837 30.300 0.068 0.000 0.863 222 R HN 0.170 nan 8.270 nan 0.000 0.442 223 R N 0.488 121.008 120.500 0.034 0.000 2.293 223 R HA -0.099 4.213 4.340 -0.046 0.000 0.219 223 R C 1.671 177.975 176.300 0.007 0.000 1.091 223 R CA 0.967 57.071 56.100 0.005 0.000 1.004 223 R CB -0.019 30.268 30.300 -0.023 0.000 0.865 223 R HN 0.231 nan 8.270 nan 0.000 0.469 224 K N 0.208 120.630 120.400 0.036 0.000 2.365 224 K HA 0.069 4.361 4.320 -0.046 0.000 0.197 224 K C 0.182 176.798 176.600 0.027 0.000 1.042 224 K CA 0.205 56.514 56.287 0.037 0.000 0.987 224 K CB 0.560 33.117 32.500 0.096 0.000 0.779 224 K HN -0.081 nan 8.250 nan 0.000 0.484 225 V N 3.484 123.416 119.914 0.031 0.000 2.439 225 V HA 0.016 4.108 4.120 -0.046 0.000 0.271 225 V C -1.670 174.425 176.094 0.001 0.000 1.040 225 V CA -1.011 61.298 62.300 0.016 0.000 1.002 225 V CB 0.902 32.735 31.823 0.018 0.000 1.000 225 V HN 0.057 nan 8.190 nan 0.000 0.477 226 P HA -0.109 nan 4.420 nan 0.000 0.216 226 P C 0.590 177.885 177.300 -0.008 0.000 1.150 226 P CA 0.628 63.721 63.100 -0.012 0.000 0.837 226 P CB 0.185 31.875 31.700 -0.016 0.000 0.786 227 L N -0.252 120.967 121.223 -0.007 0.000 2.387 227 L HA 0.457 4.769 4.340 -0.046 0.000 0.267 227 L C 1.090 177.957 176.870 -0.005 0.000 1.197 227 L CA 0.396 55.232 54.840 -0.007 0.000 1.070 227 L CB -1.206 40.847 42.059 -0.010 0.000 1.349 227 L HN 0.292 nan 8.230 nan 0.000 0.422 228 G N 2.431 111.229 108.800 -0.004 0.000 2.175 228 G HA2 -0.269 3.664 3.960 -0.046 0.000 0.244 228 G HA3 -0.269 3.664 3.960 -0.046 0.000 0.244 228 G C 0.542 175.442 174.900 0.001 0.000 0.982 228 G CA -0.083 45.016 45.100 -0.002 0.000 0.641 228 G HN 0.542 nan 8.290 nan 0.000 0.527 229 R N -0.977 119.525 120.500 0.003 0.000 3.333 229 R HA -0.205 4.107 4.340 -0.046 0.000 0.256 229 R C 0.698 177.006 176.300 0.014 0.000 1.010 229 R CA 2.013 58.118 56.100 0.008 0.000 0.680 229 R CB -2.383 27.919 30.300 0.003 0.000 1.102 229 R HN 1.323 nan 8.270 nan 0.000 0.440 230 R N -0.760 119.749 120.500 0.014 0.000 2.739 230 R HA 0.389 4.701 4.340 -0.046 0.000 0.271 230 R C -0.195 176.113 176.300 0.015 0.000 1.010 230 R CA -1.158 54.952 56.100 0.017 0.000 0.897 230 R CB 1.564 31.869 30.300 0.009 0.000 1.236 230 R HN 0.048 nan 8.270 nan 0.000 0.466 231 E N 1.828 122.037 120.200 0.015 0.000 2.374 231 E HA 0.324 4.647 4.350 -0.046 0.000 0.260 231 E C -0.468 176.128 176.600 -0.007 0.000 1.101 231 E CA -0.434 55.968 56.400 0.003 0.000 0.907 231 E CB 0.969 30.669 29.700 0.000 0.000 1.014 231 E HN 0.652 nan 8.360 nan 0.000 0.427 232 A N 2.123 124.933 122.820 -0.017 0.000 2.477 232 A HA 0.248 4.540 4.320 -0.046 0.000 0.246 232 A C 0.525 178.099 177.584 -0.018 0.000 1.078 232 A CA 0.065 52.091 52.037 -0.019 0.000 0.770 232 A CB -0.116 18.869 19.000 -0.026 0.000 1.011 232 A HN 0.718 nan 8.150 nan 0.000 0.494 233 S N 1.688 117.381 115.700 -0.013 0.000 2.603 233 S HA 0.453 4.895 4.470 -0.046 0.000 0.268 233 S C 1.258 175.850 174.600 -0.013 0.000 1.317 233 S CA -0.164 58.030 58.200 -0.011 0.000 1.012 233 S CB 1.233 64.430 63.200 -0.006 0.000 0.926 233 S HN 1.582 nan 8.310 nan 0.000 0.539 234 A N 0.686 123.498 122.820 -0.012 0.000 1.972 234 A HA -0.107 4.185 4.320 -0.046 0.000 0.219 234 A C 2.111 179.690 177.584 -0.008 0.000 1.169 234 A CA 1.668 53.698 52.037 -0.012 0.000 0.635 234 A CB -1.029 17.966 19.000 -0.009 0.000 0.810 234 A HN 1.010 nan 8.150 nan 0.000 0.446 235 E N -0.372 119.825 120.200 -0.004 0.000 2.072 235 E HA -0.236 4.086 4.350 -0.046 0.000 0.191 235 E C 2.143 178.742 176.600 -0.001 0.000 0.985 235 E CA 1.227 57.627 56.400 0.000 0.000 0.801 235 E CB -0.152 29.549 29.700 0.003 0.000 0.750 235 E HN 0.766 nan 8.360 nan 0.000 0.452 236 Q N 0.017 119.814 119.800 -0.005 0.000 2.096 236 Q HA -0.190 4.122 4.340 -0.046 0.000 0.204 236 Q C 2.230 178.225 176.000 -0.008 0.000 0.982 236 Q CA 1.373 57.171 55.803 -0.008 0.000 0.850 236 Q CB -0.036 28.695 28.738 -0.012 0.000 0.901 236 Q HN 0.372 nan 8.270 nan 0.000 0.422 237 I N 0.698 121.261 120.570 -0.012 0.000 2.142 237 I HA -0.242 3.901 4.170 -0.046 0.000 0.240 237 I C 2.404 178.518 176.117 -0.005 0.000 1.078 237 I CA 1.452 62.744 61.300 -0.013 0.000 1.343 237 I CB -1.743 36.243 38.000 -0.023 0.000 1.046 237 I HN 0.135 nan 8.210 nan 0.000 0.405 238 A N 0.689 123.506 122.820 -0.005 0.000 1.917 238 A HA -0.255 4.037 4.320 -0.046 0.000 0.219 238 A C 2.026 179.617 177.584 0.013 0.000 1.182 238 A CA 2.153 54.189 52.037 -0.002 0.000 0.633 238 A CB -0.759 18.241 19.000 -0.000 0.000 0.819 238 A HN 0.385 nan 8.150 nan 0.000 0.448 239 D N -0.100 120.311 120.400 0.019 0.000 2.133 239 D HA -0.119 4.493 4.640 -0.046 0.000 0.195 239 D C 2.213 178.554 176.300 0.068 0.000 0.997 239 D CA 1.627 55.648 54.000 0.036 0.000 0.840 239 D CB -0.372 40.439 40.800 0.018 0.000 0.947 239 D HN 0.460 nan 8.370 nan 0.000 0.452 240 A N 0.371 123.225 122.820 0.056 0.000 1.898 240 A HA -0.098 4.194 4.320 -0.046 0.000 0.216 240 A C 2.550 180.198 177.584 0.107 0.000 1.181 240 A CA 1.051 53.146 52.037 0.097 0.000 0.620 240 A CB -0.615 18.416 19.000 0.053 0.000 0.819 240 A HN 0.144 nan 8.150 nan 0.000 0.442 241 V N 0.623 120.560 119.914 0.038 0.000 2.295 241 V HA -0.255 3.837 4.120 -0.046 0.000 0.246 241 V C 2.433 178.521 176.094 -0.011 0.000 1.049 241 V CA 1.711 64.008 62.300 -0.006 0.000 1.024 241 V CB -0.726 31.073 31.823 -0.041 0.000 0.648 241 V HN 0.491 nan 8.190 nan 0.000 0.447 242 I N -0.281 120.300 120.570 0.019 0.000 2.163 242 I HA -0.255 3.887 4.170 -0.046 0.000 0.243 242 I C 2.366 178.529 176.117 0.076 0.000 1.085 242 I CA 1.897 63.215 61.300 0.031 0.000 1.347 242 I CB -1.215 36.816 38.000 0.052 0.000 1.044 242 I HN 0.396 nan 8.210 nan 0.000 0.408 243 F N 1.763 121.708 119.950 -0.007 0.000 2.069 243 F HA -0.232 4.290 4.527 -0.007 0.000 0.298 243 F C 2.396 178.198 175.800 0.003 0.000 1.113 243 F CA 1.689 59.691 58.000 0.003 0.000 1.214 243 F CB -0.717 38.283 39.000 0.000 0.000 0.978 243 F HN -0.050 nan 8.300 nan 0.000 0.474 244 L N 0.134 121.210 121.223 -0.246 0.000 2.127 244 L HA -0.188 4.125 4.340 -0.046 0.000 0.211 244 L C 2.485 179.203 176.870 -0.252 0.000 1.089 244 L CA 1.369 56.010 54.840 -0.332 0.000 0.757 244 L CB -0.781 41.202 42.059 -0.128 0.000 0.899 244 L HN 0.337 nan 8.230 nan 0.000 0.434 245 V N -3.795 116.023 119.914 -0.160 0.000 2.951 245 V HA 0.038 4.130 4.120 -0.046 0.000 0.255 245 V C 1.520 177.584 176.094 -0.051 0.000 1.088 245 V CA 0.390 62.630 62.300 -0.100 0.000 1.109 245 V CB -0.565 31.192 31.823 -0.110 0.000 0.724 245 V HN 0.416 nan 8.190 nan 0.000 0.471 246 S N 0.934 116.585 115.700 -0.080 0.000 2.596 246 S HA 0.431 4.873 4.470 -0.046 0.000 0.260 246 S C 1.457 176.019 174.600 -0.063 0.000 1.336 246 S CA 0.215 58.399 58.200 -0.027 0.000 0.993 246 S CB 0.851 64.056 63.200 0.010 0.000 0.923 246 S HN 0.725 nan 8.310 nan 0.000 0.567 247 G N 0.284 109.077 108.800 -0.011 0.000 2.559 247 G HA2 -0.059 3.873 3.960 -0.046 0.000 0.216 247 G HA3 -0.059 3.873 3.960 -0.046 0.000 0.216 247 G C 1.174 176.069 174.900 -0.007 0.000 1.126 247 G CA 0.443 45.539 45.100 -0.007 0.000 0.778 247 G HN 0.690 nan 8.290 nan 0.000 0.543 248 S N -0.027 115.668 115.700 -0.009 0.000 2.522 248 S HA 0.265 4.707 4.470 -0.046 0.000 0.227 248 S C 1.799 176.368 174.600 -0.052 0.000 0.986 248 S CA 0.570 58.808 58.200 0.063 0.000 0.929 248 S CB 0.179 63.528 63.200 0.249 0.000 0.769 248 S HN 0.519 nan 8.310 nan 0.000 0.529 249 A N 1.159 123.796 122.820 -0.305 0.000 2.676 249 A HA 0.236 4.528 4.320 -0.046 0.000 0.297 249 A C 1.449 178.949 177.584 -0.140 0.000 1.132 249 A CA -0.474 51.339 52.037 -0.373 0.000 0.972 249 A CB -0.153 18.348 19.000 -0.832 0.000 1.197 249 A HN 0.522 nan 8.150 nan 0.000 0.524 250 Q N -1.512 118.267 119.800 -0.036 0.000 2.297 250 Q HA -0.198 4.114 4.340 -0.046 0.000 0.208 250 Q C 1.252 177.299 176.000 0.078 0.000 0.981 250 Q CA 1.832 57.647 55.803 0.020 0.000 0.876 250 Q CB -0.522 28.244 28.738 0.047 0.000 0.921 250 Q HN 0.670 nan 8.270 nan 0.000 0.446 251 Y N 0.776 121.059 120.300 -0.030 0.000 2.449 251 Y HA 0.371 4.889 4.550 -0.054 0.000 0.254 251 Y C 0.109 176.002 175.900 -0.013 0.000 1.140 251 Y CA -0.765 57.328 58.100 -0.012 0.000 1.272 251 Y CB 0.819 39.281 38.460 0.003 0.000 1.114 251 Y HN -0.050 nan 8.280 nan 0.000 0.525 252 I N 1.247 121.820 120.570 0.005 0.000 2.337 252 I HA 0.200 4.343 4.170 -0.046 0.000 0.291 252 I C 0.080 176.145 176.117 -0.086 0.000 1.046 252 I CA 0.130 61.410 61.300 -0.032 0.000 1.324 252 I CB 0.920 38.911 38.000 -0.015 0.000 1.409 252 I HN -0.052 nan 8.210 nan 0.000 0.494 253 T N 3.771 118.265 114.554 -0.099 0.000 2.993 253 T HA 0.529 4.851 4.350 -0.046 0.000 0.312 253 T C 0.407 175.070 174.700 -0.062 0.000 1.115 253 T CA 0.296 62.345 62.100 -0.086 0.000 1.027 253 T CB 1.429 70.237 68.868 -0.099 0.000 1.116 253 T HN 0.939 nan 8.240 nan 0.000 0.464 254 G N 2.602 111.375 108.800 -0.045 0.000 2.148 254 G HA2 -0.216 3.716 3.960 -0.046 0.000 0.254 254 G HA3 -0.216 3.716 3.960 -0.046 0.000 0.254 254 G C 0.100 174.988 174.900 -0.020 0.000 0.981 254 G CA 0.400 45.482 45.100 -0.030 0.000 0.670 254 G HN 0.998 nan 8.290 nan 0.000 0.528 255 S N -0.229 115.461 115.700 -0.016 0.000 2.508 255 S HA 0.714 5.156 4.470 -0.046 0.000 0.284 255 S C 0.178 174.777 174.600 -0.002 0.000 1.192 255 S CA -0.427 57.774 58.200 0.001 0.000 1.070 255 S CB 1.774 64.990 63.200 0.026 0.000 1.004 255 S HN 0.367 nan 8.310 nan 0.000 0.493 256 I N 3.189 123.757 120.570 -0.002 0.000 2.359 256 I HA 0.328 4.470 4.170 -0.046 0.000 0.284 256 I C -0.581 175.537 176.117 0.002 0.000 1.018 256 I CA -0.314 60.979 61.300 -0.011 0.000 1.173 256 I CB 0.753 38.734 38.000 -0.030 0.000 1.326 256 I HN 0.484 nan 8.210 nan 0.000 0.462 257 I N 6.892 127.472 120.570 0.017 0.000 2.347 257 I HA 0.144 4.287 4.170 -0.046 0.000 0.294 257 I C 0.430 176.548 176.117 0.001 0.000 1.090 257 I CA -0.483 60.832 61.300 0.025 0.000 1.314 257 I CB 0.084 38.122 38.000 0.063 0.000 1.423 257 I HN 0.461 nan 8.210 nan 0.000 0.503 258 K N 5.208 125.604 120.400 -0.008 0.000 2.451 258 K HA 0.218 4.510 4.320 -0.046 0.000 0.280 258 K C -0.430 176.160 176.600 -0.017 0.000 1.020 258 K CA -0.076 56.200 56.287 -0.019 0.000 1.008 258 K CB 1.055 33.543 32.500 -0.020 0.000 0.917 258 K HN 0.378 nan 8.250 nan 0.000 0.478 259 V N 4.428 124.329 119.914 -0.023 0.000 2.260 259 V HA 0.041 4.133 4.120 -0.046 0.000 0.263 259 V C -0.261 175.817 176.094 -0.027 0.000 1.036 259 V CA -0.415 61.871 62.300 -0.023 0.000 0.874 259 V CB 0.376 32.187 31.823 -0.020 0.000 1.116 259 V HN 0.891 nan 8.190 nan 0.000 0.454 260 D N 1.384 121.769 120.400 -0.025 0.000 2.556 260 D HA 0.137 4.750 4.640 -0.046 0.000 0.237 260 D C 1.391 177.680 176.300 -0.018 0.000 1.296 260 D CA 0.315 54.300 54.000 -0.025 0.000 0.807 260 D CB 0.573 41.356 40.800 -0.028 0.000 1.084 260 D HN 0.529 nan 8.370 nan 0.000 0.510 261 G N 0.703 109.492 108.800 -0.017 0.000 2.337 261 G HA2 -0.112 3.820 3.960 -0.046 0.000 0.290 261 G HA3 -0.112 3.820 3.960 -0.046 0.000 0.290 261 G C 1.289 176.182 174.900 -0.012 0.000 1.003 261 G CA 0.859 45.951 45.100 -0.014 0.000 0.825 261 G HN 1.459 nan 8.290 nan 0.000 0.509 262 G N -1.934 106.859 108.800 -0.012 0.000 2.159 262 G HA2 -0.174 3.758 3.960 -0.046 0.000 0.256 262 G HA3 -0.174 3.758 3.960 -0.046 0.000 0.256 262 G C 1.163 176.057 174.900 -0.009 0.000 0.977 262 G CA 0.979 46.073 45.100 -0.010 0.000 0.652 262 G HN 1.544 nan 8.290 nan 0.000 0.531 263 L N 2.201 123.419 121.223 -0.008 0.000 2.021 263 L HA -0.100 4.212 4.340 -0.046 0.000 0.215 263 L C 2.966 179.835 176.870 -0.001 0.000 1.074 263 L CA 3.562 58.401 54.840 -0.003 0.000 0.760 263 L CB -0.772 41.286 42.059 -0.002 0.000 0.889 263 L HN 0.886 nan 8.230 nan 0.000 0.433 264 S N -1.408 114.290 115.700 -0.004 0.000 2.469 264 S HA -0.148 4.294 4.470 -0.046 0.000 0.238 264 S C 1.806 176.413 174.600 0.010 0.000 0.998 264 S CA 1.354 59.555 58.200 0.001 0.000 0.957 264 S CB -0.865 62.331 63.200 -0.006 0.000 0.764 264 S HN 0.551 nan 8.310 nan 0.000 0.514 265 L N 1.281 122.507 121.223 0.006 0.000 2.558 265 L HA 0.262 4.574 4.340 -0.046 0.000 0.225 265 L C -0.012 176.863 176.870 0.009 0.000 1.128 265 L CA -0.172 54.676 54.840 0.014 0.000 0.868 265 L CB -0.085 41.980 42.059 0.010 0.000 1.006 265 L HN 0.162 nan 8.230 nan 0.000 0.454 266 V N 0.967 120.870 119.914 -0.018 0.000 2.408 266 V HA 0.051 4.143 4.120 -0.046 0.000 0.267 266 V C 0.266 176.320 176.094 -0.067 0.000 1.047 266 V CA -0.760 61.486 62.300 -0.091 0.000 0.937 266 V CB 0.050 31.818 31.823 -0.091 0.000 0.999 266 V HN 0.381 nan 8.190 nan 0.000 0.472 267 H N 3.632 122.719 119.070 0.027 0.000 2.660 267 H HA 0.676 5.205 4.556 -0.046 0.000 0.374 267 H C 0.536 175.884 175.328 0.034 0.000 1.291 267 H CA 0.012 56.078 56.048 0.029 0.000 1.437 267 H CB 0.317 30.093 29.762 0.023 0.000 1.509 267 H HN 0.715 nan 8.280 nan 0.000 0.614 268 A N 0.000 122.970 122.820 0.250 0.000 2.254 268 A HA 0.000 4.292 4.320 -0.046 0.000 0.244 268 A CA 0.000 52.138 52.037 0.169 0.000 0.836 268 A CB 0.000 19.078 19.000 0.130 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486