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 2wd7_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 0.000 176.540 176.600 -0.100 0.000 1.382 2 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 2 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 3 A N 4.286 127.030 122.820 -0.127 0.000 2.388 3 A HA 0.587 4.888 4.320 -0.031 0.000 0.257 3 A C -2.248 175.197 177.584 -0.231 0.000 1.095 3 A CA -0.965 50.948 52.037 -0.207 0.000 0.791 3 A CB 0.166 19.031 19.000 -0.225 0.000 1.029 3 A HN 0.308 nan 8.150 nan 0.000 0.489 4 P HA 0.414 nan 4.420 nan 0.000 0.274 4 P C -0.594 176.601 177.300 -0.176 0.000 1.246 4 P CA -0.038 62.890 63.100 -0.287 0.000 0.795 4 P CB 1.053 32.452 31.700 -0.501 0.000 1.006 5 A N 0.343 123.175 122.820 0.021 0.000 2.386 5 A HA 0.751 5.052 4.320 -0.031 0.000 0.311 5 A C -0.952 176.748 177.584 0.194 0.000 1.068 5 A CA -0.627 51.437 52.037 0.045 0.000 0.743 5 A CB 1.453 20.462 19.000 0.015 0.000 1.258 5 A HN 0.609 nan 8.150 nan 0.000 0.429 6 A N 1.144 124.054 122.820 0.150 0.000 2.414 6 A HA 0.716 5.017 4.320 -0.031 0.000 0.306 6 A C -1.056 176.580 177.584 0.088 0.000 1.054 6 A CA -0.477 51.601 52.037 0.069 0.000 0.724 6 A CB 1.468 20.390 19.000 -0.131 0.000 1.267 6 A HN 1.184 nan 8.150 nan 0.000 0.418 7 V N 2.150 122.110 119.914 0.076 0.000 2.394 7 V HA 0.486 4.587 4.120 -0.031 0.000 0.282 7 V C -0.458 175.658 176.094 0.037 0.000 1.031 7 V CA -0.333 62.020 62.300 0.089 0.000 0.881 7 V CB 1.407 33.290 31.823 0.101 0.000 0.982 7 V HN 0.645 nan 8.190 nan 0.000 0.451 8 V N 4.163 124.117 119.914 0.066 0.000 2.444 8 V HA 0.464 4.565 4.120 -0.031 0.000 0.294 8 V C 0.339 176.504 176.094 0.118 0.000 1.022 8 V CA -0.615 61.715 62.300 0.050 0.000 0.850 8 V CB 2.051 33.895 31.823 0.034 0.000 0.992 8 V HN 0.980 nan 8.190 nan 0.000 0.426 9 T N 0.603 115.212 114.554 0.091 0.000 2.909 9 T HA 0.547 4.879 4.350 -0.031 0.000 0.289 9 T C 1.033 175.893 174.700 0.266 0.000 1.005 9 T CA 0.318 62.526 62.100 0.180 0.000 1.084 9 T CB 1.361 70.191 68.868 -0.064 0.000 0.975 9 T HN 1.973 nan 8.240 nan 0.000 0.509 10 G N 1.091 110.181 108.800 0.484 0.000 2.356 10 G HA2 -0.043 3.899 3.960 -0.031 0.000 0.296 10 G HA3 -0.043 3.899 3.960 -0.031 0.000 0.296 10 G C 0.641 175.633 174.900 0.154 0.000 1.022 10 G CA 0.037 45.291 45.100 0.256 0.000 0.961 10 G HN 1.560 nan 8.290 nan 0.000 0.510 11 A N -0.964 121.945 122.820 0.148 0.000 2.345 11 A HA 0.732 5.033 4.320 -0.031 0.000 0.225 11 A C 2.262 179.881 177.584 0.059 0.000 1.243 11 A CA 1.208 53.300 52.037 0.093 0.000 0.875 11 A CB -0.059 18.998 19.000 0.095 0.000 0.929 11 A HN 1.683 nan 8.150 nan 0.000 0.502 12 A N 0.015 122.869 122.820 0.057 0.000 2.014 12 A HA 0.150 4.451 4.320 -0.031 0.000 0.218 12 A C 1.064 178.643 177.584 -0.008 0.000 1.163 12 A CA 1.005 53.043 52.037 0.001 0.000 0.652 12 A CB 0.061 19.041 19.000 -0.034 0.000 0.808 12 A HN 0.461 nan 8.150 nan 0.000 0.449 13 K N -2.791 117.617 120.400 0.014 0.000 2.469 13 K HA 0.578 4.879 4.320 -0.031 0.000 0.268 13 K C -0.053 176.554 176.600 0.012 0.000 1.027 13 K CA -1.076 55.215 56.287 0.007 0.000 0.893 13 K CB 1.710 34.216 32.500 0.010 0.000 1.460 13 K HN 0.197 nan 8.250 nan 0.000 0.449 14 R N -0.310 120.192 120.500 0.004 0.000 3.750 14 R HA -0.314 4.008 4.340 -0.031 0.000 0.495 14 R C 1.553 177.852 176.300 -0.002 0.000 0.241 14 R CA 1.713 57.813 56.100 0.000 0.000 1.551 14 R CB -1.533 28.768 30.300 0.002 0.000 0.956 14 R HN 0.636 nan 8.270 nan 0.000 0.584 15 I N 0.307 120.873 120.570 -0.006 0.000 2.252 15 I HA -0.180 3.971 4.170 -0.031 0.000 0.245 15 I C 2.530 178.646 176.117 -0.001 0.000 1.102 15 I CA 1.821 63.115 61.300 -0.011 0.000 1.385 15 I CB -0.675 37.311 38.000 -0.024 0.000 1.064 15 I HN 0.773 nan 8.210 nan 0.000 0.414 16 G N 0.646 109.454 108.800 0.012 0.000 2.440 16 G HA2 -0.294 3.648 3.960 -0.031 0.000 0.218 16 G HA3 -0.294 3.648 3.960 -0.031 0.000 0.218 16 G C 1.779 176.692 174.900 0.021 0.000 1.154 16 G CA 0.753 45.868 45.100 0.025 0.000 0.767 16 G HN 0.299 nan 8.290 nan 0.000 0.552 17 R N 0.560 121.070 120.500 0.017 0.000 2.081 17 R HA 0.042 4.363 4.340 -0.031 0.000 0.235 17 R C 2.828 179.131 176.300 0.004 0.000 1.131 17 R CA 1.478 57.583 56.100 0.009 0.000 0.960 17 R CB -0.402 29.898 30.300 0.000 0.000 0.856 17 R HN 0.274 nan 8.270 nan 0.000 0.436 18 A N 1.056 123.877 122.820 0.002 0.000 1.933 18 A HA -0.126 4.175 4.320 -0.031 0.000 0.218 18 A C 2.137 179.721 177.584 0.001 0.000 1.175 18 A CA 1.363 53.400 52.037 0.001 0.000 0.628 18 A CB -0.441 18.556 19.000 -0.003 0.000 0.814 18 A HN 0.368 nan 8.150 nan 0.000 0.444 19 I N -0.339 120.228 120.570 -0.005 0.000 2.163 19 I HA -0.265 3.886 4.170 -0.031 0.000 0.240 19 I C 3.016 179.123 176.117 -0.016 0.000 1.081 19 I CA 1.059 62.348 61.300 -0.017 0.000 1.353 19 I CB -0.429 37.555 38.000 -0.027 0.000 1.054 19 I HN 0.348 nan 8.210 nan 0.000 0.407 20 A N 0.473 123.293 122.820 0.000 0.000 1.917 20 A HA -0.184 4.118 4.320 -0.031 0.000 0.219 20 A C 2.443 180.054 177.584 0.045 0.000 1.182 20 A CA 1.998 54.046 52.037 0.018 0.000 0.633 20 A CB -1.071 17.947 19.000 0.030 0.000 0.819 20 A HN 0.259 nan 8.150 nan 0.000 0.448 21 V N -0.192 119.741 119.914 0.032 0.000 2.343 21 V HA -0.263 3.838 4.120 -0.031 0.000 0.247 21 V C 2.546 178.689 176.094 0.082 0.000 1.051 21 V CA 2.470 64.799 62.300 0.049 0.000 1.036 21 V CB -0.578 31.257 31.823 0.020 0.000 0.654 21 V HN 0.650 nan 8.190 nan 0.000 0.451 22 K N -0.435 119.994 120.400 0.047 0.000 2.062 22 K HA -0.057 4.245 4.320 -0.031 0.000 0.205 22 K C 2.131 178.763 176.600 0.054 0.000 1.051 22 K CA 1.064 57.378 56.287 0.045 0.000 0.941 22 K CB -0.155 32.358 32.500 0.022 0.000 0.719 22 K HN 0.347 nan 8.250 nan 0.000 0.440 23 L N 0.281 121.514 121.223 0.017 0.000 2.012 23 L HA -0.275 4.047 4.340 -0.031 0.000 0.210 23 L C 2.731 179.695 176.870 0.157 0.000 1.073 23 L CA 1.524 56.363 54.840 -0.003 0.000 0.748 23 L CB -0.722 41.222 42.059 -0.192 0.000 0.891 23 L HN 0.445 nan 8.230 nan 0.000 0.431 24 H N 0.471 119.574 119.070 0.055 0.000 2.290 24 H HA -0.201 4.336 4.556 -0.033 0.000 0.298 24 H C 2.191 177.549 175.328 0.050 0.000 1.087 24 H CA 2.092 58.172 56.048 0.052 0.000 1.291 24 H CB 0.136 29.911 29.762 0.022 0.000 1.369 24 H HN 0.455 nan 8.280 nan 0.000 0.492 25 Q N -0.523 119.348 119.800 0.119 0.000 2.226 25 Q HA -0.080 4.242 4.340 -0.031 0.000 0.204 25 Q C 2.035 178.045 176.000 0.015 0.000 0.975 25 Q CA 1.689 57.529 55.803 0.062 0.000 0.866 25 Q CB 0.131 28.917 28.738 0.079 0.000 0.915 25 Q HN 0.438 nan 8.270 nan 0.000 0.440 26 T N -1.134 113.452 114.554 0.053 0.000 3.035 26 T HA 0.045 4.376 4.350 -0.031 0.000 0.268 26 T C 1.229 175.931 174.700 0.002 0.000 1.109 26 T CA 0.969 63.112 62.100 0.070 0.000 1.119 26 T CB 0.163 69.138 68.868 0.177 0.000 0.900 26 T HN 0.602 nan 8.240 nan 0.000 0.503 27 G N -0.047 108.711 108.800 -0.071 0.000 2.192 27 G HA2 -0.186 3.756 3.960 -0.031 0.000 0.193 27 G HA3 -0.186 3.756 3.960 -0.031 0.000 0.193 27 G C -0.103 174.641 174.900 -0.260 0.000 0.999 27 G CA -0.748 44.235 45.100 -0.195 0.000 0.659 27 G HN 0.481 nan 8.290 nan 0.000 0.503 28 Y N 1.501 121.686 120.300 -0.193 0.000 2.411 28 Y HA 0.549 5.081 4.550 -0.030 0.000 0.333 28 Y C 1.513 177.260 175.900 -0.255 0.000 1.186 28 Y CA -0.068 57.920 58.100 -0.187 0.000 1.381 28 Y CB 0.536 38.930 38.460 -0.111 0.000 1.273 28 Y HN 0.122 nan 8.280 nan 0.000 0.546 29 R N 1.898 122.261 120.500 -0.229 0.000 2.441 29 R HA 0.520 4.841 4.340 -0.031 0.000 0.284 29 R C -1.015 175.089 176.300 -0.326 0.000 1.070 29 R CA -0.759 55.037 56.100 -0.507 0.000 1.047 29 R CB 0.761 30.276 30.300 -1.309 0.000 1.016 29 R HN 0.509 nan 8.270 nan 0.000 0.477 30 V N -0.486 119.364 119.914 -0.108 0.000 2.656 30 V HA 0.517 4.619 4.120 -0.031 0.000 0.307 30 V C -0.305 175.979 176.094 0.317 0.000 1.051 30 V CA -0.994 61.380 62.300 0.123 0.000 0.893 30 V CB 2.043 33.938 31.823 0.121 0.000 0.999 30 V HN 0.399 nan 8.190 nan 0.000 0.426 31 V N 5.940 126.035 119.914 0.301 0.000 2.364 31 V HA 0.422 4.524 4.120 -0.031 0.000 0.272 31 V C 0.213 176.426 176.094 0.199 0.000 1.036 31 V CA -0.188 62.273 62.300 0.268 0.000 0.880 31 V CB 1.104 33.064 31.823 0.229 0.000 0.991 31 V HN 0.805 nan 8.190 nan 0.000 0.460 32 I N 5.875 126.558 120.570 0.188 0.000 2.269 32 I HA 0.207 4.358 4.170 -0.031 0.000 0.293 32 I C 0.670 176.923 176.117 0.226 0.000 1.106 32 I CA -0.114 61.289 61.300 0.171 0.000 1.248 32 I CB -0.043 38.029 38.000 0.121 0.000 1.444 32 I HN 0.665 nan 8.210 nan 0.000 0.497 33 H N 8.004 127.164 119.070 0.149 0.000 2.652 33 H HA 0.240 4.777 4.556 -0.032 0.000 0.349 33 H C -1.367 174.087 175.328 0.210 0.000 1.099 33 H CA 0.076 56.200 56.048 0.126 0.000 1.417 33 H CB 0.988 30.785 29.762 0.059 0.000 1.457 33 H HN 0.573 nan 8.280 nan 0.000 0.568 34 Y N 2.104 121.861 120.300 -0.905 0.000 2.705 34 Y HA 0.263 4.794 4.550 -0.033 0.000 0.332 34 Y C 0.052 175.643 175.900 -0.515 0.000 1.221 34 Y CA -0.891 56.854 58.100 -0.592 0.000 1.059 34 Y CB 1.117 39.452 38.460 -0.209 0.000 1.298 34 Y HN 0.691 nan 8.280 nan 0.000 0.459 35 H N -0.073 118.866 119.070 -0.217 0.000 2.302 35 H HA 0.276 4.813 4.556 -0.032 0.000 0.252 35 H C 0.032 175.394 175.328 0.056 0.000 1.017 35 H CA 0.390 56.352 56.048 -0.143 0.000 1.404 35 H CB 0.596 30.368 29.762 0.016 0.000 1.394 35 H HN 0.707 nan 8.280 nan 0.000 0.560 36 N N 0.559 119.156 118.700 -0.172 0.000 2.388 36 N HA 0.020 4.741 4.740 -0.031 0.000 0.176 36 N C 0.215 175.756 175.510 0.050 0.000 1.062 36 N CA 0.287 53.251 53.050 -0.145 0.000 0.895 36 N CB 0.530 38.886 38.487 -0.219 0.000 1.018 36 N HN 0.049 nan 8.380 nan 0.000 0.456 37 S N 1.285 117.051 115.700 0.111 0.000 3.983 37 S HA 0.310 4.762 4.470 -0.031 0.000 0.194 37 S C 1.346 175.754 174.600 -0.321 0.000 1.464 37 S CA -0.352 57.823 58.200 -0.042 0.000 1.021 37 S CB 0.189 63.375 63.200 -0.023 0.000 1.424 37 S HN 0.313 nan 8.310 nan 0.000 0.473 38 A N 1.813 124.438 122.820 -0.325 0.000 1.877 38 A HA -0.149 4.152 4.320 -0.031 0.000 0.216 38 A C 2.053 179.374 177.584 -0.438 0.000 1.186 38 A CA 1.531 53.202 52.037 -0.610 0.000 0.620 38 A CB -0.383 18.533 19.000 -0.139 0.000 0.822 38 A HN 0.653 nan 8.150 nan 0.000 0.443 39 E N -0.159 119.901 120.200 -0.233 0.000 2.072 39 E HA -0.057 4.274 4.350 -0.031 0.000 0.191 39 E C 2.017 178.518 176.600 -0.165 0.000 0.985 39 E CA 1.113 57.418 56.400 -0.159 0.000 0.801 39 E CB -0.282 29.360 29.700 -0.097 0.000 0.750 39 E HN 0.495 nan 8.360 nan 0.000 0.452 40 A N 1.012 123.730 122.820 -0.171 0.000 1.929 40 A HA 0.027 4.328 4.320 -0.031 0.000 0.216 40 A C 2.388 179.875 177.584 -0.162 0.000 1.176 40 A CA 1.487 53.444 52.037 -0.133 0.000 0.628 40 A CB -0.715 18.228 19.000 -0.096 0.000 0.816 40 A HN 0.418 nan 8.150 nan 0.000 0.444 41 A N -0.591 122.061 122.820 -0.280 0.000 1.877 41 A HA -0.012 4.290 4.320 -0.031 0.000 0.216 41 A C 2.222 179.688 177.584 -0.196 0.000 1.186 41 A CA 1.810 53.676 52.037 -0.284 0.000 0.620 41 A CB -0.899 17.721 19.000 -0.632 0.000 0.822 41 A HN 0.363 nan 8.150 nan 0.000 0.443 42 V N -0.689 119.089 119.914 -0.226 0.000 2.453 42 V HA -0.172 3.930 4.120 -0.031 0.000 0.247 42 V C 2.787 178.829 176.094 -0.087 0.000 1.048 42 V CA 2.126 64.350 62.300 -0.126 0.000 1.049 42 V CB -0.435 31.316 31.823 -0.121 0.000 0.672 42 V HN 0.644 nan 8.190 nan 0.000 0.457 43 S N -0.156 115.487 115.700 -0.095 0.000 2.359 43 S HA -0.223 4.228 4.470 -0.031 0.000 0.224 43 S C 1.964 176.526 174.600 -0.062 0.000 1.035 43 S CA 2.200 60.358 58.200 -0.069 0.000 1.018 43 S CB -0.367 62.792 63.200 -0.068 0.000 0.876 43 S HN 0.439 nan 8.310 nan 0.000 0.448 44 L N 1.887 123.069 121.223 -0.069 0.000 1.989 44 L HA 0.041 4.362 4.340 -0.031 0.000 0.211 44 L C 2.456 179.285 176.870 -0.067 0.000 1.071 44 L CA 2.355 57.157 54.840 -0.063 0.000 0.749 44 L CB -1.357 40.671 42.059 -0.053 0.000 0.890 44 L HN 0.301 nan 8.230 nan 0.000 0.431 45 A N -0.767 122.024 122.820 -0.050 0.000 1.908 45 A HA -0.247 4.054 4.320 -0.031 0.000 0.218 45 A C 1.996 179.558 177.584 -0.036 0.000 1.181 45 A CA 1.952 53.971 52.037 -0.029 0.000 0.627 45 A CB -0.975 18.029 19.000 0.006 0.000 0.818 45 A HN 0.565 nan 8.150 nan 0.000 0.445 46 D N -0.272 120.107 120.400 -0.035 0.000 2.104 46 D HA -0.149 4.473 4.640 -0.031 0.000 0.194 46 D C 1.945 178.221 176.300 -0.039 0.000 0.994 46 D CA 1.548 55.531 54.000 -0.029 0.000 0.830 46 D CB -0.403 40.380 40.800 -0.028 0.000 0.959 46 D HN 0.655 nan 8.370 nan 0.000 0.452 47 E N -0.111 120.056 120.200 -0.056 0.000 2.077 47 E HA -0.109 4.223 4.350 -0.031 0.000 0.193 47 E C 2.325 178.863 176.600 -0.102 0.000 0.989 47 E CA 0.503 56.865 56.400 -0.064 0.000 0.800 47 E CB -0.028 29.634 29.700 -0.064 0.000 0.746 47 E HN 0.293 nan 8.360 nan 0.000 0.452 48 L N 0.927 122.041 121.223 -0.182 0.000 2.109 48 L HA -0.115 4.207 4.340 -0.031 0.000 0.207 48 L C 2.094 178.856 176.870 -0.179 0.000 1.086 48 L CA 0.552 55.150 54.840 -0.402 0.000 0.760 48 L CB -0.381 41.287 42.059 -0.652 0.000 0.910 48 L HN 0.099 nan 8.230 nan 0.000 0.437 49 N N 1.204 119.868 118.700 -0.060 0.000 2.244 49 N HA -0.163 4.559 4.740 -0.031 0.000 0.183 49 N C 1.725 177.256 175.510 0.035 0.000 1.016 49 N CA 1.311 54.378 53.050 0.029 0.000 0.866 49 N CB -0.090 38.420 38.487 0.038 0.000 0.980 49 N HN 0.484 nan 8.380 nan 0.000 0.430 50 K N 0.534 120.941 120.400 0.011 0.000 2.365 50 K HA 0.012 4.313 4.320 -0.031 0.000 0.199 50 K C 1.688 178.307 176.600 0.032 0.000 1.045 50 K CA 0.853 57.151 56.287 0.018 0.000 0.962 50 K CB 0.153 32.656 32.500 0.006 0.000 0.759 50 K HN -0.070 nan 8.250 nan 0.000 0.469 51 E N 1.379 121.606 120.200 0.045 0.000 2.033 51 E HA 0.039 4.370 4.350 -0.031 0.000 0.189 51 E C -0.150 176.520 176.600 0.117 0.000 0.979 51 E CA 0.978 57.433 56.400 0.092 0.000 0.802 51 E CB 0.415 30.202 29.700 0.145 0.000 0.763 51 E HN 0.231 nan 8.360 nan 0.000 0.449 52 R N 0.077 120.673 120.500 0.159 0.000 2.514 52 R HA 0.323 4.644 4.340 -0.031 0.000 0.296 52 R C -0.970 175.398 176.300 0.113 0.000 1.012 52 R CA -0.293 55.876 56.100 0.115 0.000 0.897 52 R CB 1.958 32.311 30.300 0.088 0.000 1.184 52 R HN 0.127 nan 8.270 nan 0.000 0.440 53 S N 2.760 118.506 115.700 0.076 0.000 2.552 53 S HA 0.005 4.456 4.470 -0.031 0.000 0.289 53 S C 0.532 175.191 174.600 0.099 0.000 1.304 53 S CA -0.373 57.872 58.200 0.075 0.000 1.063 53 S CB 0.355 63.587 63.200 0.054 0.000 0.848 53 S HN 0.817 nan 8.310 nan 0.000 0.499 54 N N 0.220 118.992 118.700 0.119 0.000 2.747 54 N HA -0.155 4.567 4.740 -0.031 0.000 0.249 54 N C 0.586 176.253 175.510 0.262 0.000 1.107 54 N CA 1.378 54.531 53.050 0.172 0.000 0.707 54 N CB -2.013 36.557 38.487 0.140 0.000 1.054 54 N HN 1.051 nan 8.380 nan 0.000 0.555 55 T N -4.215 110.472 114.554 0.223 0.000 3.044 55 T HA 0.584 4.915 4.350 -0.031 0.000 0.260 55 T C 0.441 175.269 174.700 0.212 0.000 1.019 55 T CA 0.479 62.675 62.100 0.159 0.000 0.921 55 T CB 0.827 69.791 68.868 0.161 0.000 1.053 55 T HN 0.459 nan 8.240 nan 0.000 0.533 56 A N 1.379 124.381 122.820 0.304 0.000 2.398 56 A HA 0.794 5.095 4.320 -0.031 0.000 0.301 56 A C -0.560 177.192 177.584 0.281 0.000 1.041 56 A CA -0.753 51.459 52.037 0.291 0.000 0.711 56 A CB 1.835 20.893 19.000 0.098 0.000 1.240 56 A HN 0.917 nan 8.150 nan 0.000 0.420 57 V N 0.465 120.551 119.914 0.287 0.000 3.001 57 V HA 0.924 5.026 4.120 -0.031 0.000 0.314 57 V C 0.066 176.247 176.094 0.145 0.000 1.099 57 V CA -0.586 61.801 62.300 0.144 0.000 0.989 57 V CB 1.173 33.011 31.823 0.025 0.000 1.040 57 V HN 1.624 nan 8.190 nan 0.000 0.434 58 V N -0.071 119.920 119.914 0.129 0.000 2.716 58 V HA 0.850 4.951 4.120 -0.031 0.000 0.304 58 V C -0.047 176.162 176.094 0.191 0.000 1.053 58 V CA -0.383 62.035 62.300 0.197 0.000 0.984 58 V CB 1.159 33.117 31.823 0.224 0.000 1.021 58 V HN 1.503 nan 8.190 nan 0.000 0.467 59 C N 4.635 124.052 119.300 0.196 0.000 2.599 59 C HA 0.444 4.885 4.460 -0.031 0.000 0.354 59 C C -0.548 174.340 174.990 -0.170 0.000 1.092 59 C CA -0.310 58.750 59.018 0.070 0.000 1.280 59 C CB 0.959 28.768 27.740 0.115 0.000 1.829 59 C HN 1.095 nan 8.230 nan 0.000 0.454 60 Q N 3.194 122.797 119.800 -0.328 0.000 2.261 60 Q HA 0.718 5.039 4.340 -0.031 0.000 0.252 60 Q C -0.530 175.355 176.000 -0.191 0.000 0.915 60 Q CA 0.238 55.650 55.803 -0.652 0.000 0.915 60 Q CB 1.778 30.172 28.738 -0.573 0.000 1.204 60 Q HN 1.033 nan 8.270 nan 0.000 0.421 61 A N 3.625 126.399 122.820 -0.077 0.000 2.555 61 A HA 0.290 4.591 4.320 -0.031 0.000 0.297 61 A C -1.448 176.220 177.584 0.141 0.000 1.060 61 A CA -0.795 51.304 52.037 0.103 0.000 0.710 61 A CB 1.311 20.389 19.000 0.129 0.000 1.282 61 A HN 0.675 nan 8.150 nan 0.000 0.399 62 D N 1.494 121.898 120.400 0.008 0.000 2.348 62 D HA 0.395 5.016 4.640 -0.031 0.000 0.253 62 D C 0.430 176.645 176.300 -0.142 0.000 1.161 62 D CA 0.062 53.909 54.000 -0.255 0.000 0.876 62 D CB 0.772 41.465 40.800 -0.178 0.000 1.160 62 D HN 0.389 nan 8.370 nan 0.000 0.459 63 L N 2.717 123.837 121.223 -0.171 0.000 2.769 63 L HA 0.140 4.461 4.340 -0.031 0.000 0.240 63 L C 0.730 177.561 176.870 -0.065 0.000 1.163 63 L CA -0.174 54.610 54.840 -0.093 0.000 0.962 63 L CB 0.065 42.076 42.059 -0.081 0.000 1.258 63 L HN 0.280 nan 8.230 nan 0.000 0.513 64 T N 0.732 115.237 114.554 -0.082 0.000 2.946 64 T HA -0.070 4.261 4.350 -0.031 0.000 0.311 64 T C 0.468 175.161 174.700 -0.012 0.000 1.063 64 T CA 0.045 62.128 62.100 -0.029 0.000 1.139 64 T CB 0.308 69.164 68.868 -0.020 0.000 0.994 64 T HN 0.117 nan 8.240 nan 0.000 0.547 65 N N 2.002 120.704 118.700 0.005 0.000 2.454 65 N HA 0.224 4.946 4.740 -0.031 0.000 0.260 65 N C -0.274 175.242 175.510 0.010 0.000 1.218 65 N CA 0.291 53.347 53.050 0.010 0.000 0.904 65 N CB 0.273 38.767 38.487 0.011 0.000 1.065 65 N HN 0.796 nan 8.380 nan 0.000 0.462 66 S N 1.979 117.686 115.700 0.011 0.000 2.661 66 S HA 0.344 4.795 4.470 -0.031 0.000 0.268 66 S C 0.253 174.861 174.600 0.013 0.000 1.162 66 S CA -0.919 57.288 58.200 0.011 0.000 0.817 66 S CB 0.553 63.758 63.200 0.009 0.000 1.141 66 S HN 0.412 nan 8.310 nan 0.000 0.477 67 N N 0.243 118.950 118.700 0.012 0.000 2.443 67 N HA -0.030 4.691 4.740 -0.031 0.000 0.184 67 N C 1.330 176.847 175.510 0.012 0.000 1.037 67 N CA 1.097 54.155 53.050 0.013 0.000 0.896 67 N CB -0.290 38.204 38.487 0.011 0.000 0.959 67 N HN 0.495 nan 8.380 nan 0.000 0.442 68 V N 0.251 120.171 119.914 0.010 0.000 3.590 68 V HA 0.097 4.198 4.120 -0.031 0.000 0.265 68 V C 1.802 177.899 176.094 0.005 0.000 1.239 68 V CA 0.124 62.429 62.300 0.007 0.000 1.117 68 V CB -0.215 31.612 31.823 0.006 0.000 0.818 68 V HN 0.058 nan 8.190 nan 0.000 0.451 69 L N 1.914 123.141 121.223 0.006 0.000 2.021 69 L HA -0.073 4.249 4.340 -0.031 0.000 0.215 69 L C -0.236 176.636 176.870 0.003 0.000 1.074 69 L CA 2.825 57.667 54.840 0.003 0.000 0.760 69 L CB -1.604 40.461 42.059 0.009 0.000 0.889 69 L HN 0.281 nan 8.230 nan 0.000 0.433 70 P HA -0.183 nan 4.420 nan 0.000 0.216 70 P C 1.552 178.847 177.300 -0.009 0.000 1.153 70 P CA 2.116 65.217 63.100 0.002 0.000 0.858 70 P CB -0.232 31.475 31.700 0.012 0.000 0.789 71 A N -0.613 122.204 122.820 -0.005 0.000 1.877 71 A HA -0.179 4.122 4.320 -0.031 0.000 0.216 71 A C 2.378 179.959 177.584 -0.006 0.000 1.186 71 A CA 2.236 54.270 52.037 -0.006 0.000 0.620 71 A CB -1.580 17.419 19.000 -0.003 0.000 0.822 71 A HN 0.129 nan 8.150 nan 0.000 0.443 72 S N -0.744 114.953 115.700 -0.005 0.000 2.370 72 S HA -0.224 4.227 4.470 -0.031 0.000 0.226 72 S C 1.944 176.536 174.600 -0.014 0.000 1.033 72 S CA 1.574 59.771 58.200 -0.006 0.000 1.011 72 S CB -0.738 62.456 63.200 -0.009 0.000 0.852 72 S HN 0.727 nan 8.310 nan 0.000 0.457 73 C N 1.236 120.521 119.300 -0.024 0.000 2.466 73 C HA 0.008 4.450 4.460 -0.031 0.000 0.278 73 C C 2.677 177.660 174.990 -0.011 0.000 1.288 73 C CA 0.373 59.371 59.018 -0.034 0.000 1.722 73 C CB -1.182 26.532 27.740 -0.044 0.000 2.017 73 C HN 0.685 nan 8.230 nan 0.000 0.488 74 E N 1.226 121.419 120.200 -0.012 0.000 2.085 74 E HA -0.296 4.035 4.350 -0.031 0.000 0.194 74 E C 2.023 178.631 176.600 0.015 0.000 0.994 74 E CA 1.760 58.157 56.400 -0.005 0.000 0.801 74 E CB -0.112 29.576 29.700 -0.019 0.000 0.743 74 E HN 0.616 nan 8.360 nan 0.000 0.453 75 E N 0.683 120.891 120.200 0.013 0.000 2.106 75 E HA -0.145 4.187 4.350 -0.031 0.000 0.192 75 E C 1.897 178.523 176.600 0.045 0.000 0.984 75 E CA 1.153 57.567 56.400 0.024 0.000 0.806 75 E CB -0.285 29.425 29.700 0.016 0.000 0.750 75 E HN 0.422 nan 8.360 nan 0.000 0.458 76 I N 0.382 120.977 120.570 0.041 0.000 2.208 76 I HA -0.259 3.892 4.170 -0.031 0.000 0.245 76 I C 1.863 178.038 176.117 0.096 0.000 1.097 76 I CA 0.667 62.003 61.300 0.060 0.000 1.363 76 I CB -0.277 37.732 38.000 0.015 0.000 1.051 76 I HN 0.213 nan 8.210 nan 0.000 0.413 77 I N 0.654 121.292 120.570 0.113 0.000 2.252 77 I HA -0.233 3.918 4.170 -0.031 0.000 0.245 77 I C 2.197 178.475 176.117 0.268 0.000 1.102 77 I CA 1.449 62.868 61.300 0.198 0.000 1.385 77 I CB -1.656 36.469 38.000 0.208 0.000 1.064 77 I HN 0.295 nan 8.210 nan 0.000 0.414 78 N N 1.105 119.910 118.700 0.174 0.000 2.137 78 N HA -0.144 4.578 4.740 -0.031 0.000 0.190 78 N C 1.981 177.585 175.510 0.156 0.000 1.017 78 N CA 1.459 54.603 53.050 0.157 0.000 0.859 78 N CB -0.327 38.192 38.487 0.053 0.000 1.002 78 N HN 0.257 nan 8.380 nan 0.000 0.428 79 S N -0.218 115.543 115.700 0.102 0.000 2.399 79 S HA -0.114 4.338 4.470 -0.031 0.000 0.231 79 S C 2.228 176.835 174.600 0.011 0.000 1.022 79 S CA 0.621 58.848 58.200 0.046 0.000 0.983 79 S CB -0.446 62.780 63.200 0.042 0.000 0.803 79 S HN 0.510 nan 8.310 nan 0.000 0.480 80 C N 0.865 120.209 119.300 0.073 0.000 2.453 80 C HA 0.011 4.452 4.460 -0.031 0.000 0.277 80 C C 2.230 177.198 174.990 -0.037 0.000 1.262 80 C CA 0.394 59.435 59.018 0.038 0.000 1.718 80 C CB -1.580 26.192 27.740 0.054 0.000 2.031 80 C HN 0.585 nan 8.230 nan 0.000 0.480 81 F N 0.867 120.835 119.950 0.030 0.000 2.171 81 F HA -0.068 4.442 4.527 -0.029 0.000 0.300 81 F C 2.645 178.427 175.800 -0.031 0.000 1.090 81 F CA 1.949 59.956 58.000 0.012 0.000 1.293 81 F CB -0.530 38.467 39.000 -0.006 0.000 1.013 81 F HN 0.198 nan 8.300 nan 0.000 0.486 82 R N 0.415 120.982 120.500 0.112 0.000 2.075 82 R HA -0.134 4.187 4.340 -0.031 0.000 0.232 82 R C 2.288 178.527 176.300 -0.101 0.000 1.126 82 R CA 1.363 57.469 56.100 0.011 0.000 0.963 82 R CB -0.422 29.874 30.300 -0.007 0.000 0.858 82 R HN 0.260 nan 8.270 nan 0.000 0.435 83 A N -0.446 122.208 122.820 -0.277 0.000 1.898 83 A HA -0.011 4.290 4.320 -0.031 0.000 0.214 83 A C 1.511 178.759 177.584 -0.561 0.000 1.183 83 A CA 0.963 52.631 52.037 -0.616 0.000 0.622 83 A CB -0.157 18.125 19.000 -1.197 0.000 0.824 83 A HN 0.428 nan 8.150 nan 0.000 0.444 84 F N -2.364 117.593 119.950 0.011 0.000 2.767 84 F HA 0.392 4.902 4.527 -0.029 0.000 0.323 84 F C 1.691 177.476 175.800 -0.025 0.000 1.091 84 F CA 0.354 58.345 58.000 -0.014 0.000 1.192 84 F CB 0.829 39.809 39.000 -0.033 0.000 1.056 84 F HN 0.368 nan 8.300 nan 0.000 0.571 85 G N 2.026 110.901 108.800 0.126 0.000 2.159 85 G HA2 -0.269 3.672 3.960 -0.031 0.000 0.256 85 G HA3 -0.269 3.672 3.960 -0.031 0.000 0.256 85 G C 0.133 175.098 174.900 0.108 0.000 0.977 85 G CA 0.245 45.432 45.100 0.144 0.000 0.652 85 G HN 0.523 nan 8.290 nan 0.000 0.531 86 R N -2.320 118.077 120.500 -0.173 0.000 2.728 86 R HA 0.655 4.976 4.340 -0.031 0.000 0.274 86 R C -1.521 174.298 176.300 -0.803 0.000 1.032 86 R CA -0.429 55.404 56.100 -0.445 0.000 0.866 86 R CB 0.867 31.094 30.300 -0.122 0.000 1.263 86 R HN 0.789 nan 8.270 nan 0.000 0.475 87 C N 1.813 120.635 119.300 -0.797 0.000 2.781 87 C HA 0.392 4.833 4.460 -0.031 0.000 0.348 87 C C 0.012 174.966 174.990 -0.059 0.000 1.051 87 C CA -0.407 58.366 59.018 -0.408 0.000 1.347 87 C CB 0.674 28.098 27.740 -0.527 0.000 1.846 87 C HN 0.950 nan 8.230 nan 0.000 0.473 88 D N 2.154 122.630 120.400 0.127 0.000 2.277 88 D HA 0.116 4.737 4.640 -0.031 0.000 0.209 88 D C 0.289 176.823 176.300 0.390 0.000 0.970 88 D CA 1.041 55.187 54.000 0.243 0.000 0.874 88 D CB 0.876 41.800 40.800 0.206 0.000 0.982 88 D HN 0.393 nan 8.370 nan 0.000 0.504 89 V N 1.548 121.641 119.914 0.299 0.000 2.760 89 V HA 0.337 4.438 4.120 -0.031 0.000 0.309 89 V C -1.069 175.003 176.094 -0.038 0.000 1.077 89 V CA -0.916 61.415 62.300 0.051 0.000 0.910 89 V CB 2.904 34.662 31.823 -0.108 0.000 1.008 89 V HN -0.030 nan 8.190 nan 0.000 0.424 90 L N 5.756 126.794 121.223 -0.308 0.000 2.356 90 L HA 0.813 5.135 4.340 -0.031 0.000 0.277 90 L C -1.020 175.712 176.870 -0.231 0.000 0.996 90 L CA -0.118 54.558 54.840 -0.273 0.000 0.822 90 L CB 1.979 43.756 42.059 -0.470 0.000 1.256 90 L HN 0.413 nan 8.230 nan 0.000 0.413 91 V N 4.998 124.827 119.914 -0.140 0.000 2.378 91 V HA 0.460 4.561 4.120 -0.031 0.000 0.288 91 V C -0.294 175.750 176.094 -0.083 0.000 1.016 91 V CA -0.681 61.550 62.300 -0.115 0.000 0.840 91 V CB 1.356 33.124 31.823 -0.092 0.000 0.994 91 V HN 0.733 nan 8.190 nan 0.000 0.431 92 N N 4.002 122.649 118.700 -0.088 0.000 2.555 92 N HA 0.127 4.849 4.740 -0.031 0.000 0.244 92 N C 0.664 176.151 175.510 -0.038 0.000 1.114 92 N CA 0.120 53.130 53.050 -0.065 0.000 0.963 92 N CB 0.904 39.348 38.487 -0.071 0.000 1.276 92 N HN 0.799 nan 8.380 nan 0.000 0.510 93 N N 1.362 120.054 118.700 -0.013 0.000 2.510 93 N HA 0.073 4.794 4.740 -0.031 0.000 0.186 93 N C 0.244 175.778 175.510 0.039 0.000 1.051 93 N CA -0.163 52.892 53.050 0.009 0.000 0.877 93 N CB 0.264 38.760 38.487 0.016 0.000 1.183 93 N HN 0.377 nan 8.380 nan 0.000 0.443 94 A N 0.268 123.128 122.820 0.067 0.000 2.565 94 A HA 0.392 4.694 4.320 -0.031 0.000 0.237 94 A C -0.003 177.635 177.584 0.090 0.000 1.053 94 A CA 0.491 52.593 52.037 0.108 0.000 0.755 94 A CB -0.104 18.990 19.000 0.157 0.000 0.980 94 A HN 0.301 nan 8.150 nan 0.000 0.506 95 S N 0.852 116.626 115.700 0.123 0.000 2.605 95 S HA 0.557 5.008 4.470 -0.031 0.000 0.279 95 S C -0.540 174.179 174.600 0.200 0.000 1.166 95 S CA 0.046 58.334 58.200 0.147 0.000 0.975 95 S CB 0.648 63.934 63.200 0.144 0.000 1.111 95 S HN 2.024 nan 8.310 nan 0.000 0.465 96 A N 3.842 126.788 122.820 0.211 0.000 2.354 96 A HA 0.781 5.082 4.320 -0.031 0.000 0.269 96 A C -0.693 177.061 177.584 0.283 0.000 1.109 96 A CA -0.360 51.826 52.037 0.248 0.000 0.800 96 A CB 0.086 19.219 19.000 0.222 0.000 1.045 96 A HN 1.332 nan 8.150 nan 0.000 0.489 97 F N 3.969 123.956 119.950 0.062 0.000 2.831 97 F HA 0.591 5.104 4.527 -0.024 0.000 0.346 97 F C -1.395 174.452 175.800 0.078 0.000 1.224 97 F CA -0.614 57.324 58.000 -0.104 0.000 1.048 97 F CB 1.028 39.888 39.000 -0.234 0.000 1.339 97 F HN 0.744 nan 8.300 nan 0.000 0.514 98 Y N 3.868 123.977 120.300 -0.318 0.000 2.677 98 Y HA 0.701 5.233 4.550 -0.030 0.000 0.334 98 Y C -3.211 172.211 175.900 -0.795 0.000 1.196 98 Y CA -3.034 54.776 58.100 -0.484 0.000 1.059 98 Y CB 0.402 38.709 38.460 -0.256 0.000 1.315 98 Y HN 0.227 nan 8.280 nan 0.000 0.455 99 P HA 0.221 nan 4.420 nan 0.000 0.275 99 P C -0.425 176.640 177.300 -0.391 0.000 1.228 99 P CA -0.099 62.310 63.100 -1.151 0.000 0.786 99 P CB 1.217 32.379 31.700 -0.897 0.000 0.927 100 T N -1.089 113.274 114.554 -0.318 0.000 3.305 100 T HA 0.389 4.720 4.350 -0.031 0.000 0.348 100 T C -2.748 171.901 174.700 -0.085 0.000 1.394 100 T CA -2.262 59.770 62.100 -0.112 0.000 1.549 100 T CB -0.155 68.678 68.868 -0.059 0.000 0.962 100 T HN 0.103 nan 8.240 nan 0.000 0.609 101 P HA 0.153 nan 4.420 nan 0.000 0.264 101 P C 0.972 178.262 177.300 -0.016 0.000 1.183 101 P CA -0.298 62.778 63.100 -0.040 0.000 0.763 101 P CB 0.719 32.398 31.700 -0.035 0.000 0.807 102 L N 1.828 123.050 121.223 -0.002 0.000 2.156 102 L HA -0.018 4.304 4.340 -0.031 0.000 0.208 102 L C 0.971 177.842 176.870 0.002 0.000 1.095 102 L CA 0.964 55.806 54.840 0.003 0.000 0.770 102 L CB -0.172 41.893 42.059 0.010 0.000 0.914 102 L HN 0.197 nan 8.230 nan 0.000 0.439 114 K N 0.915 121.278 120.400 -0.061 0.000 2.237 114 K HA 0.440 4.741 4.320 -0.031 0.000 0.270 114 K C 0.817 177.413 176.600 -0.008 0.000 1.015 114 K CA -0.010 56.257 56.287 -0.034 0.000 0.949 114 K CB 0.812 33.287 32.500 -0.041 0.000 0.976 114 K HN 0.726 nan 8.250 nan 0.000 0.472 115 T N -1.612 112.944 114.554 0.003 0.000 2.855 115 T HA -0.040 4.292 4.350 -0.031 0.000 0.314 115 T C 1.267 175.981 174.700 0.023 0.000 1.077 115 T CA -0.713 61.393 62.100 0.010 0.000 1.095 115 T CB 1.037 69.911 68.868 0.011 0.000 0.987 115 T HN 0.364 nan 8.240 nan 0.000 0.546 116 V N 1.080 121.006 119.914 0.020 0.000 2.515 116 V HA -0.110 3.991 4.120 -0.031 0.000 0.250 116 V C 2.611 178.724 176.094 0.032 0.000 1.058 116 V CA 2.491 64.808 62.300 0.027 0.000 1.064 116 V CB -0.978 30.855 31.823 0.016 0.000 0.675 116 V HN 1.084 nan 8.190 nan 0.000 0.461 117 E N -0.528 119.687 120.200 0.024 0.000 2.085 117 E HA -0.256 4.075 4.350 -0.031 0.000 0.194 117 E C 2.107 178.728 176.600 0.035 0.000 0.994 117 E CA 2.136 58.550 56.400 0.023 0.000 0.801 117 E CB -0.361 29.349 29.700 0.017 0.000 0.743 117 E HN 0.645 nan 8.360 nan 0.000 0.453 118 T N 0.731 115.310 114.554 0.042 0.000 2.746 118 T HA -0.168 4.163 4.350 -0.031 0.000 0.267 118 T C 1.841 176.600 174.700 0.099 0.000 1.039 118 T CA 1.592 63.728 62.100 0.059 0.000 1.142 118 T CB -0.193 68.705 68.868 0.049 0.000 0.866 118 T HN 0.304 nan 8.240 nan 0.000 0.444 119 Q N 0.259 120.131 119.800 0.120 0.000 2.050 119 Q HA -0.080 4.241 4.340 -0.031 0.000 0.202 119 Q C 2.562 178.615 176.000 0.088 0.000 0.980 119 Q CA 1.212 57.125 55.803 0.183 0.000 0.840 119 Q CB -0.477 28.375 28.738 0.190 0.000 0.898 119 Q HN 0.329 nan 8.270 nan 0.000 0.424 120 V N 1.246 121.191 119.914 0.051 0.000 2.255 120 V HA -0.344 3.757 4.120 -0.031 0.000 0.247 120 V C 2.346 178.456 176.094 0.026 0.000 1.051 120 V CA 1.983 64.298 62.300 0.024 0.000 1.018 120 V CB -1.172 30.660 31.823 0.015 0.000 0.641 120 V HN 0.456 nan 8.190 nan 0.000 0.445 121 A N -0.406 122.435 122.820 0.036 0.000 1.892 121 A HA -0.300 4.002 4.320 -0.031 0.000 0.218 121 A C 2.176 179.785 177.584 0.041 0.000 1.188 121 A CA 2.323 54.380 52.037 0.033 0.000 0.631 121 A CB -0.527 18.494 19.000 0.035 0.000 0.822 121 A HN 0.685 nan 8.150 nan 0.000 0.447 122 E N -0.510 119.734 120.200 0.074 0.000 2.046 122 E HA -0.055 4.276 4.350 -0.031 0.000 0.190 122 E C 2.053 178.690 176.600 0.062 0.000 0.982 122 E CA 1.047 57.505 56.400 0.095 0.000 0.800 122 E CB -0.256 29.564 29.700 0.201 0.000 0.756 122 E HN 0.606 nan 8.360 nan 0.000 0.449 123 L N 0.846 122.079 121.223 0.017 0.000 2.072 123 L HA -0.137 4.184 4.340 -0.031 0.000 0.205 123 L C 2.314 179.186 176.870 0.004 0.000 1.079 123 L CA 0.561 55.388 54.840 -0.022 0.000 0.752 123 L CB -0.183 41.814 42.059 -0.105 0.000 0.906 123 L HN 0.183 nan 8.230 nan 0.000 0.436 124 I N -0.371 120.198 120.570 -0.002 0.000 2.480 124 I HA -0.038 4.113 4.170 -0.031 0.000 0.251 124 I C 2.627 178.742 176.117 -0.002 0.000 1.124 124 I CA 1.262 62.555 61.300 -0.011 0.000 1.444 124 I CB -1.934 36.056 38.000 -0.017 0.000 1.098 124 I HN 0.187 nan 8.210 nan 0.000 0.428 125 G N 1.657 110.462 108.800 0.009 0.000 2.459 125 G HA2 -0.299 3.642 3.960 -0.031 0.000 0.217 125 G HA3 -0.299 3.642 3.960 -0.031 0.000 0.217 125 G C 1.758 176.664 174.900 0.011 0.000 1.183 125 G CA 2.030 47.136 45.100 0.011 0.000 0.776 125 G HN 0.462 nan 8.290 nan 0.000 0.552 126 T N -1.173 113.393 114.554 0.019 0.000 2.812 126 T HA -0.057 4.275 4.350 -0.031 0.000 0.264 126 T C 2.058 176.770 174.700 0.020 0.000 1.042 126 T CA 1.392 63.506 62.100 0.024 0.000 1.140 126 T CB -0.241 68.663 68.868 0.061 0.000 0.870 126 T HN 0.199 nan 8.240 nan 0.000 0.445 127 N N 1.157 119.867 118.700 0.017 0.000 2.415 127 N HA 0.297 5.018 4.740 -0.031 0.000 0.176 127 N C 1.630 177.124 175.510 -0.026 0.000 1.042 127 N CA 1.051 54.096 53.050 -0.010 0.000 0.902 127 N CB 0.276 38.737 38.487 -0.043 0.000 0.986 127 N HN 0.655 nan 8.380 nan 0.000 0.447 128 A N 0.017 122.829 122.820 -0.012 0.000 1.865 128 A HA 0.210 4.512 4.320 -0.031 0.000 0.204 128 A C 1.676 179.283 177.584 0.038 0.000 1.791 128 A CA -0.095 51.939 52.037 -0.005 0.000 1.067 128 A CB 0.042 19.023 19.000 -0.031 0.000 1.069 128 A HN -0.060 nan 8.150 nan 0.000 0.556 129 I N 1.308 121.898 120.570 0.034 0.000 2.163 129 I HA -0.142 4.010 4.170 -0.031 0.000 0.240 129 I C 2.941 179.142 176.117 0.140 0.000 1.081 129 I CA 1.699 63.051 61.300 0.086 0.000 1.353 129 I CB -1.677 36.349 38.000 0.044 0.000 1.054 129 I HN 0.355 nan 8.210 nan 0.000 0.407 130 A N 1.643 124.499 122.820 0.059 0.000 1.865 130 A HA -0.146 4.156 4.320 -0.031 0.000 0.217 130 A C 0.264 177.854 177.584 0.010 0.000 1.191 130 A CA 1.914 53.962 52.037 0.018 0.000 0.623 130 A CB -2.147 16.834 19.000 -0.032 0.000 0.826 130 A HN 0.279 nan 8.150 nan 0.000 0.444 131 P HA -0.201 nan 4.420 nan 0.000 0.216 131 P C 1.478 178.798 177.300 0.033 0.000 1.154 131 P CA 1.405 64.505 63.100 -0.000 0.000 0.865 131 P CB -0.171 31.530 31.700 0.002 0.000 0.789 132 F N 0.029 119.951 119.950 -0.046 0.000 2.113 132 F HA -0.145 4.363 4.527 -0.033 0.000 0.297 132 F C 1.939 177.722 175.800 -0.028 0.000 1.103 132 F CA 1.474 59.452 58.000 -0.037 0.000 1.248 132 F CB -0.986 37.994 39.000 -0.032 0.000 0.999 132 F HN -0.259 nan 8.300 nan 0.000 0.475 133 L N -0.050 121.082 121.223 -0.151 0.000 2.046 133 L HA -0.213 4.108 4.340 -0.031 0.000 0.208 133 L C 2.504 179.260 176.870 -0.190 0.000 1.077 133 L CA 1.159 55.853 54.840 -0.244 0.000 0.747 133 L CB -0.787 41.251 42.059 -0.035 0.000 0.896 133 L HN 0.239 nan 8.230 nan 0.000 0.432 134 L N -0.912 120.246 121.223 -0.108 0.000 2.083 134 L HA -0.189 4.133 4.340 -0.031 0.000 0.209 134 L C 2.591 179.433 176.870 -0.046 0.000 1.083 134 L CA 1.303 56.105 54.840 -0.063 0.000 0.752 134 L CB -0.728 41.295 42.059 -0.061 0.000 0.899 134 L HN 0.244 nan 8.230 nan 0.000 0.433 135 T N -0.525 113.961 114.554 -0.113 0.000 2.737 135 T HA -0.251 4.081 4.350 -0.031 0.000 0.265 135 T C 1.844 176.485 174.700 -0.098 0.000 1.038 135 T CA 1.552 63.592 62.100 -0.099 0.000 1.144 135 T CB -0.162 68.632 68.868 -0.122 0.000 0.866 135 T HN 0.268 nan 8.240 nan 0.000 0.434 136 M N 0.989 120.428 119.600 -0.268 0.000 2.065 136 M HA -0.167 4.295 4.480 -0.031 0.000 0.259 136 M C 2.382 178.606 176.300 -0.126 0.000 1.069 136 M CA 1.700 56.841 55.300 -0.266 0.000 1.110 136 M CB -0.230 32.104 32.600 -0.443 0.000 1.328 136 M HN 0.119 nan 8.290 nan 0.000 0.405 137 S N 0.198 115.847 115.700 -0.085 0.000 2.356 137 S HA -0.174 4.277 4.470 -0.031 0.000 0.223 137 S C 1.540 176.169 174.600 0.050 0.000 1.032 137 S CA 1.651 59.837 58.200 -0.024 0.000 1.005 137 S CB -0.691 62.506 63.200 -0.005 0.000 0.867 137 S HN 0.629 nan 8.310 nan 0.000 0.449 138 F N 2.448 122.378 119.950 -0.033 0.000 2.091 138 F HA -0.213 4.299 4.527 -0.026 0.000 0.299 138 F C 2.296 178.103 175.800 0.013 0.000 1.103 138 F CA 1.377 59.394 58.000 0.028 0.000 1.228 138 F CB -0.584 38.416 39.000 0.001 0.000 0.984 138 F HN 0.187 nan 8.300 nan 0.000 0.477 139 A N 0.055 122.946 122.820 0.119 0.000 1.898 139 A HA -0.164 4.137 4.320 -0.031 0.000 0.216 139 A C 2.119 179.627 177.584 -0.128 0.000 1.181 139 A CA 1.448 53.464 52.037 -0.036 0.000 0.620 139 A CB -0.719 18.231 19.000 -0.084 0.000 0.819 139 A HN 0.570 nan 8.150 nan 0.000 0.442 140 Q N -0.545 119.186 119.800 -0.115 0.000 2.124 140 Q HA -0.128 4.194 4.340 -0.031 0.000 0.202 140 Q C 1.930 177.846 176.000 -0.140 0.000 0.977 140 Q CA 0.910 56.643 55.803 -0.117 0.000 0.850 140 Q CB -0.339 28.335 28.738 -0.106 0.000 0.901 140 Q HN 0.440 nan 8.270 nan 0.000 0.429 141 R N 0.621 121.015 120.500 -0.177 0.000 2.237 141 R HA 0.025 4.346 4.340 -0.031 0.000 0.219 141 R C 0.994 177.155 176.300 -0.231 0.000 1.080 141 R CA 0.526 56.444 56.100 -0.302 0.000 0.995 141 R CB -0.052 30.010 30.300 -0.396 0.000 0.875 141 R HN 0.339 nan 8.270 nan 0.000 0.462 153 N N 2.571 121.301 118.700 0.051 0.000 2.762 153 N HA 0.400 5.122 4.740 -0.031 0.000 0.252 153 N C -1.287 174.284 175.510 0.102 0.000 1.269 153 N CA -0.487 52.600 53.050 0.062 0.000 0.799 153 N CB 0.252 38.767 38.487 0.045 0.000 1.173 153 N HN 0.722 nan 8.380 nan 0.000 0.516 154 L N 1.490 122.788 121.223 0.125 0.000 2.290 154 L HA 0.569 4.890 4.340 -0.031 0.000 0.284 154 L C 0.431 177.395 176.870 0.156 0.000 1.078 154 L CA -0.456 54.512 54.840 0.213 0.000 0.815 154 L CB 0.990 43.215 42.059 0.277 0.000 1.162 154 L HN 0.538 nan 8.230 nan 0.000 0.435 155 S N 3.263 119.021 115.700 0.097 0.000 2.596 155 S HA 0.766 5.218 4.470 -0.031 0.000 0.270 155 S C -0.985 173.467 174.600 -0.246 0.000 1.155 155 S CA -0.892 57.276 58.200 -0.053 0.000 0.827 155 S CB 1.818 64.983 63.200 -0.060 0.000 1.130 155 S HN 0.414 nan 8.310 nan 0.000 0.467 156 I N 1.352 121.762 120.570 -0.268 0.000 2.465 156 I HA 0.594 4.746 4.170 -0.031 0.000 0.291 156 I C -1.233 174.767 176.117 -0.195 0.000 1.014 156 I CA -1.092 60.012 61.300 -0.326 0.000 1.093 156 I CB 2.219 40.006 38.000 -0.356 0.000 1.267 156 I HN 0.501 nan 8.210 nan 0.000 0.431 157 V N 5.132 124.941 119.914 -0.176 0.000 2.444 157 V HA 0.410 4.511 4.120 -0.031 0.000 0.294 157 V C -0.515 175.516 176.094 -0.105 0.000 1.022 157 V CA -0.781 61.446 62.300 -0.121 0.000 0.850 157 V CB 1.760 33.520 31.823 -0.105 0.000 0.992 157 V HN 0.614 nan 8.190 nan 0.000 0.426 158 N N 4.393 123.042 118.700 -0.085 0.000 2.425 158 N HA 0.422 5.143 4.740 -0.031 0.000 0.268 158 N C -0.766 174.707 175.510 -0.062 0.000 0.991 158 N CA -0.575 52.432 53.050 -0.073 0.000 0.931 158 N CB 2.038 40.485 38.487 -0.067 0.000 1.130 158 N HN 0.441 nan 8.380 nan 0.000 0.493 159 L N 2.716 123.906 121.223 -0.055 0.000 2.385 159 L HA 0.206 4.528 4.340 -0.031 0.000 0.281 159 L C 0.747 177.581 176.870 -0.060 0.000 1.106 159 L CA 0.044 54.854 54.840 -0.051 0.000 0.856 159 L CB -0.439 41.596 42.059 -0.040 0.000 1.186 159 L HN 0.535 nan 8.230 nan 0.000 0.453 160 C N 2.556 121.815 119.300 -0.070 0.000 2.123 160 C HA 0.544 4.986 4.460 -0.031 0.000 0.304 160 C C 0.435 175.368 174.990 -0.095 0.000 2.981 160 C CA -0.477 58.485 59.018 -0.092 0.000 1.895 160 C CB 1.726 29.410 27.740 -0.094 0.000 2.561 160 C HN 0.773 nan 8.230 nan 0.000 0.336 161 D N -1.244 119.089 120.400 -0.111 0.000 2.891 161 D HA 0.391 5.012 4.640 -0.031 0.000 0.224 161 D C 0.057 176.301 176.300 -0.094 0.000 1.321 161 D CA -0.159 53.784 54.000 -0.096 0.000 0.929 161 D CB 1.740 42.495 40.800 -0.076 0.000 1.551 161 D HN 0.530 nan 8.370 nan 0.000 0.574 162 A N 3.736 126.512 122.820 -0.075 0.000 2.119 162 A HA -0.043 4.258 4.320 -0.031 0.000 0.217 162 A C 1.501 179.061 177.584 -0.040 0.000 1.153 162 A CA 0.787 52.791 52.037 -0.056 0.000 0.692 162 A CB -0.139 18.836 19.000 -0.042 0.000 0.799 162 A HN 0.552 nan 8.150 nan 0.000 0.458 163 M N 0.638 120.216 119.600 -0.037 0.000 2.493 163 M HA 0.064 4.526 4.480 -0.031 0.000 0.244 163 M C 1.592 177.898 176.300 0.011 0.000 1.182 163 M CA 0.228 55.529 55.300 0.001 0.000 0.981 163 M CB -0.650 31.956 32.600 0.009 0.000 1.551 163 M HN 0.358 nan 8.290 nan 0.000 0.476 164 V N -1.712 118.171 119.914 -0.051 0.000 2.594 164 V HA -0.166 3.936 4.120 -0.031 0.000 0.253 164 V C 1.175 177.308 176.094 0.065 0.000 1.069 164 V CA 1.692 63.934 62.300 -0.097 0.000 1.082 164 V CB -0.667 30.898 31.823 -0.430 0.000 0.680 164 V HN 0.300 nan 8.190 nan 0.000 0.469 165 D N -0.217 120.222 120.400 0.064 0.000 2.369 165 D HA 0.133 4.755 4.640 -0.031 0.000 0.211 165 D C 0.748 177.111 176.300 0.105 0.000 1.077 165 D CA 0.337 54.412 54.000 0.126 0.000 0.842 165 D CB 0.451 41.305 40.800 0.090 0.000 0.947 165 D HN 0.609 nan 8.370 nan 0.000 0.509 166 Q N 1.226 121.083 119.800 0.095 0.000 3.075 166 Q HA 0.221 4.542 4.340 -0.031 0.000 0.318 166 Q C -2.466 173.604 176.000 0.117 0.000 0.907 166 Q CA -1.334 54.529 55.803 0.100 0.000 0.882 166 Q CB 2.096 30.889 28.738 0.091 0.000 1.386 166 Q HN 0.060 nan 8.270 nan 0.000 0.408 167 P HA 0.067 nan 4.420 nan 0.000 0.274 167 P C -0.218 177.175 177.300 0.155 0.000 1.237 167 P CA -0.410 62.781 63.100 0.152 0.000 0.793 167 P CB 0.908 32.718 31.700 0.183 0.000 0.977 168 C N 2.217 121.588 119.300 0.119 0.000 2.642 168 C HA 0.143 4.584 4.460 -0.031 0.000 0.420 168 C C 1.247 176.399 174.990 0.269 0.000 1.349 168 C CA -0.203 58.872 59.018 0.095 0.000 1.821 168 C CB -1.323 26.206 27.740 -0.352 0.000 2.637 168 C HN 0.599 nan 8.230 nan 0.000 0.605 169 M N 4.344 124.106 119.600 0.270 0.000 2.260 169 M HA 0.347 4.809 4.480 -0.031 0.000 0.348 169 M C 0.970 177.487 176.300 0.362 0.000 1.342 169 M CA 1.402 56.859 55.300 0.262 0.000 1.040 169 M CB -0.316 32.398 32.600 0.190 0.000 1.810 169 M HN 1.181 nan 8.290 nan 0.000 0.453 170 A N 4.002 126.962 122.820 0.233 0.000 2.952 170 A HA -0.212 4.089 4.320 -0.031 0.000 0.252 170 A C 0.171 177.758 177.584 0.005 0.000 1.323 170 A CA 1.270 53.370 52.037 0.105 0.000 0.957 170 A CB -2.747 16.267 19.000 0.025 0.000 1.130 170 A HN 0.810 nan 8.150 nan 0.000 0.799 171 F N 0.536 120.528 119.950 0.070 0.000 2.923 171 F HA 0.306 4.816 4.527 -0.029 0.000 0.314 171 F C 1.717 177.593 175.800 0.128 0.000 1.196 171 F CA 0.588 58.644 58.000 0.092 0.000 1.320 171 F CB 0.194 39.286 39.000 0.155 0.000 0.953 171 F HN 0.178 nan 8.300 nan 0.000 0.505 172 S N 0.276 116.077 115.700 0.167 0.000 2.365 172 S HA -0.211 4.241 4.470 -0.031 0.000 0.225 172 S C 2.240 176.901 174.600 0.101 0.000 1.039 172 S CA 1.500 59.772 58.200 0.120 0.000 1.033 172 S CB -0.268 62.967 63.200 0.059 0.000 0.887 172 S HN 0.455 nan 8.310 nan 0.000 0.447 173 L N -0.368 120.895 121.223 0.068 0.000 2.056 173 L HA -0.107 4.214 4.340 -0.031 0.000 0.207 173 L C 2.354 179.262 176.870 0.063 0.000 1.078 173 L CA 1.489 56.349 54.840 0.035 0.000 0.749 173 L CB -0.564 41.490 42.059 -0.009 0.000 0.901 173 L HN 0.351 nan 8.230 nan 0.000 0.433 174 Y N 0.925 121.238 120.300 0.022 0.000 2.128 174 Y HA -0.339 4.191 4.550 -0.034 0.000 0.284 174 Y C 2.512 178.488 175.900 0.127 0.000 1.154 174 Y CA 2.115 60.273 58.100 0.096 0.000 1.149 174 Y CB -0.509 38.117 38.460 0.276 0.000 0.976 174 Y HN 0.218 nan 8.280 nan 0.000 0.505 175 N N -0.200 118.549 118.700 0.081 0.000 2.166 175 N HA -0.210 4.511 4.740 -0.031 0.000 0.186 175 N C 1.837 177.365 175.510 0.030 0.000 1.019 175 N CA 1.660 54.719 53.050 0.016 0.000 0.856 175 N CB -0.177 38.430 38.487 0.200 0.000 0.993 175 N HN 0.473 nan 8.380 nan 0.000 0.426 176 M N 0.125 119.737 119.600 0.021 0.000 2.117 176 M HA -0.081 4.380 4.480 -0.031 0.000 0.262 176 M C 2.357 178.644 176.300 -0.022 0.000 1.065 176 M CA 1.723 57.025 55.300 0.004 0.000 1.114 176 M CB -0.511 32.082 32.600 -0.012 0.000 1.361 176 M HN 0.203 nan 8.290 nan 0.000 0.408 177 G N 0.417 109.169 108.800 -0.079 0.000 2.418 177 G HA2 -0.191 3.750 3.960 -0.031 0.000 0.217 177 G HA3 -0.191 3.750 3.960 -0.031 0.000 0.217 177 G C 1.674 176.483 174.900 -0.152 0.000 1.158 177 G CA 0.753 45.788 45.100 -0.107 0.000 0.771 177 G HN 0.231 nan 8.290 nan 0.000 0.545 178 K N 0.161 120.395 120.400 -0.277 0.000 2.097 178 K HA -0.020 4.281 4.320 -0.031 0.000 0.205 178 K C 2.072 178.566 176.600 -0.175 0.000 1.050 178 K CA 0.685 56.806 56.287 -0.277 0.000 0.938 178 K CB -0.579 31.658 32.500 -0.438 0.000 0.718 178 K HN 0.424 nan 8.250 nan 0.000 0.442 179 H N 0.459 119.447 119.070 -0.136 0.000 2.321 179 H HA -0.034 4.506 4.556 -0.027 0.000 0.300 179 H C 1.937 177.221 175.328 -0.074 0.000 1.087 179 H CA 1.529 57.526 56.048 -0.085 0.000 1.319 179 H CB 0.140 29.863 29.762 -0.065 0.000 1.379 179 H HN 0.187 nan 8.280 nan 0.000 0.501 180 A N 1.106 123.952 122.820 0.044 0.000 1.908 180 A HA -0.168 4.133 4.320 -0.031 0.000 0.218 180 A C 2.475 180.045 177.584 -0.024 0.000 1.181 180 A CA 1.402 53.435 52.037 -0.007 0.000 0.627 180 A CB -0.757 18.223 19.000 -0.035 0.000 0.818 180 A HN 0.292 nan 8.150 nan 0.000 0.445 181 L N -0.132 121.065 121.223 -0.044 0.000 2.083 181 L HA -0.093 4.228 4.340 -0.031 0.000 0.209 181 L C 2.420 179.261 176.870 -0.047 0.000 1.083 181 L CA 1.701 56.513 54.840 -0.048 0.000 0.752 181 L CB -0.548 41.468 42.059 -0.073 0.000 0.899 181 L HN 0.169 nan 8.230 nan 0.000 0.433 182 V N -0.055 119.821 119.914 -0.064 0.000 2.287 182 V HA -0.253 3.848 4.120 -0.031 0.000 0.248 182 V C 2.608 178.688 176.094 -0.024 0.000 1.053 182 V CA 1.897 64.163 62.300 -0.057 0.000 1.027 182 V CB -1.656 30.114 31.823 -0.088 0.000 0.646 182 V HN 0.612 nan 8.190 nan 0.000 0.447 183 G N -0.245 108.550 108.800 -0.007 0.000 2.418 183 G HA2 -0.265 3.677 3.960 -0.031 0.000 0.217 183 G HA3 -0.265 3.677 3.960 -0.031 0.000 0.217 183 G C 1.590 176.490 174.900 0.001 0.000 1.158 183 G CA 1.180 46.280 45.100 -0.000 0.000 0.771 183 G HN 0.450 nan 8.290 nan 0.000 0.545 184 L N 1.068 122.293 121.223 0.003 0.000 2.017 184 L HA -0.026 4.295 4.340 -0.031 0.000 0.208 184 L C 2.891 179.770 176.870 0.014 0.000 1.073 184 L CA 2.703 57.560 54.840 0.030 0.000 0.745 184 L CB -1.087 41.004 42.059 0.053 0.000 0.894 184 L HN 0.194 nan 8.230 nan 0.000 0.432 185 T N -0.460 114.088 114.554 -0.009 0.000 2.665 185 T HA -0.270 4.061 4.350 -0.031 0.000 0.268 185 T C 1.810 176.500 174.700 -0.016 0.000 1.035 185 T CA 2.099 64.186 62.100 -0.023 0.000 1.151 185 T CB -0.282 68.564 68.868 -0.035 0.000 0.862 185 T HN 0.524 nan 8.240 nan 0.000 0.438 186 Q N 0.474 120.268 119.800 -0.010 0.000 2.016 186 Q HA -0.030 4.291 4.340 -0.031 0.000 0.200 186 Q C 2.848 178.849 176.000 0.003 0.000 0.978 186 Q CA 1.403 57.202 55.803 -0.005 0.000 0.833 186 Q CB -0.231 28.506 28.738 -0.003 0.000 0.895 186 Q HN 0.365 nan 8.270 nan 0.000 0.427 187 S N 0.714 116.421 115.700 0.012 0.000 2.356 187 S HA -0.167 4.285 4.470 -0.031 0.000 0.223 187 S C 2.048 176.665 174.600 0.027 0.000 1.032 187 S CA 1.137 59.351 58.200 0.023 0.000 1.005 187 S CB -0.294 62.926 63.200 0.034 0.000 0.867 187 S HN 0.497 nan 8.310 nan 0.000 0.449 188 A N 1.303 124.138 122.820 0.026 0.000 1.930 188 A HA 0.198 4.499 4.320 -0.031 0.000 0.217 188 A C 2.314 179.899 177.584 0.002 0.000 1.175 188 A CA 1.559 53.604 52.037 0.013 0.000 0.627 188 A CB -0.975 18.026 19.000 0.002 0.000 0.815 188 A HN 0.500 nan 8.150 nan 0.000 0.443 189 A N -0.176 122.641 122.820 -0.006 0.000 1.883 189 A HA -0.104 4.198 4.320 -0.031 0.000 0.217 189 A C 2.163 179.748 177.584 0.002 0.000 1.186 189 A CA 1.607 53.638 52.037 -0.011 0.000 0.624 189 A CB -0.611 18.374 19.000 -0.024 0.000 0.822 189 A HN 0.448 nan 8.150 nan 0.000 0.444 190 L N -0.446 120.781 121.223 0.007 0.000 2.017 190 L HA -0.172 4.149 4.340 -0.031 0.000 0.208 190 L C 2.426 179.320 176.870 0.041 0.000 1.073 190 L CA 2.628 57.478 54.840 0.017 0.000 0.745 190 L CB -0.822 41.247 42.059 0.016 0.000 0.894 190 L HN 0.661 nan 8.230 nan 0.000 0.432 191 E N -0.618 119.608 120.200 0.045 0.000 2.158 191 E HA -0.138 4.193 4.350 -0.031 0.000 0.191 191 E C 2.189 178.856 176.600 0.111 0.000 0.982 191 E CA 0.428 56.869 56.400 0.069 0.000 0.823 191 E CB 0.172 29.895 29.700 0.038 0.000 0.766 191 E HN 0.505 nan 8.360 nan 0.000 0.468 192 L N -0.195 121.073 121.223 0.074 0.000 2.554 192 L HA 0.216 4.538 4.340 -0.031 0.000 0.225 192 L C 2.367 179.355 176.870 0.198 0.000 1.104 192 L CA 0.271 55.176 54.840 0.109 0.000 0.866 192 L CB -0.071 41.998 42.059 0.017 0.000 1.047 192 L HN 0.117 nan 8.230 nan 0.000 0.468 193 A N 1.718 124.609 122.820 0.119 0.000 1.903 193 A HA -0.176 4.125 4.320 -0.031 0.000 0.219 193 A C -0.025 177.617 177.584 0.096 0.000 1.191 193 A CA 1.946 54.029 52.037 0.076 0.000 0.638 193 A CB -1.825 17.187 19.000 0.020 0.000 0.823 193 A HN 0.286 nan 8.150 nan 0.000 0.451 194 P HA -0.129 nan 4.420 nan 0.000 0.221 194 P C 0.394 177.640 177.300 -0.090 0.000 1.145 194 P CA 0.978 64.076 63.100 -0.003 0.000 0.795 194 P CB -0.179 31.486 31.700 -0.057 0.000 0.775 195 Y N -1.485 118.824 120.300 0.015 0.000 2.490 195 Y HA 0.327 4.857 4.550 -0.032 0.000 0.281 195 Y C 1.940 177.857 175.900 0.029 0.000 1.174 195 Y CA 0.422 58.535 58.100 0.021 0.000 1.295 195 Y CB -0.831 37.646 38.460 0.028 0.000 1.062 195 Y HN -0.010 nan 8.280 nan 0.000 0.522 196 G N 0.789 109.674 108.800 0.142 0.000 2.148 196 G HA2 -0.312 3.630 3.960 -0.031 0.000 0.254 196 G HA3 -0.312 3.630 3.960 -0.031 0.000 0.254 196 G C 0.036 175.006 174.900 0.116 0.000 0.981 196 G CA 0.137 45.294 45.100 0.096 0.000 0.670 196 G HN 0.350 nan 8.290 nan 0.000 0.528 197 I N 1.000 121.661 120.570 0.152 0.000 2.315 197 I HA 0.387 4.539 4.170 -0.031 0.000 0.291 197 I C 0.950 177.109 176.117 0.069 0.000 1.006 197 I CA -0.688 60.700 61.300 0.147 0.000 1.265 197 I CB 0.913 39.043 38.000 0.218 0.000 1.387 197 I HN 0.020 nan 8.210 nan 0.000 0.475 198 R N 4.981 125.497 120.500 0.028 0.000 2.404 198 R HA 0.689 5.011 4.340 -0.031 0.000 0.291 198 R C -1.105 175.164 176.300 -0.052 0.000 1.025 198 R CA -0.728 55.359 56.100 -0.022 0.000 0.991 198 R CB 1.845 32.119 30.300 -0.042 0.000 1.053 198 R HN 0.344 nan 8.270 nan 0.000 0.479 199 V N 3.447 123.327 119.914 -0.058 0.000 2.482 199 V HA 0.359 4.460 4.120 -0.031 0.000 0.295 199 V C -0.557 175.499 176.094 -0.064 0.000 1.026 199 V CA -0.878 61.378 62.300 -0.073 0.000 0.856 199 V CB 1.422 33.209 31.823 -0.061 0.000 1.001 199 V HN 0.801 nan 8.190 nan 0.000 0.424 200 N N 2.135 120.792 118.700 -0.072 0.000 2.761 200 N HA 0.781 5.503 4.740 -0.031 0.000 0.283 200 N C -0.325 175.153 175.510 -0.054 0.000 1.377 200 N CA -0.387 52.630 53.050 -0.055 0.000 0.791 200 N CB 2.853 41.310 38.487 -0.051 0.000 1.540 200 N HN 0.783 nan 8.380 nan 0.000 0.539 201 G N -0.558 108.219 108.800 -0.038 0.000 2.619 201 G HA2 0.611 4.553 3.960 -0.031 0.000 0.296 201 G HA3 0.611 4.553 3.960 -0.031 0.000 0.296 201 G C -1.446 173.439 174.900 -0.025 0.000 1.334 201 G CA -0.314 44.762 45.100 -0.041 0.000 0.934 201 G HN 0.253 nan 8.290 nan 0.000 0.476 202 V N 0.163 120.059 119.914 -0.031 0.000 2.588 202 V HA 0.742 4.843 4.120 -0.031 0.000 0.304 202 V C -0.002 176.069 176.094 -0.039 0.000 1.042 202 V CA -0.700 61.587 62.300 -0.022 0.000 0.877 202 V CB 1.746 33.559 31.823 -0.016 0.000 0.996 202 V HN 1.224 nan 8.190 nan 0.000 0.425 203 A N 6.708 129.505 122.820 -0.039 0.000 2.536 203 A HA 0.826 5.127 4.320 -0.031 0.000 0.329 203 A C -2.822 174.729 177.584 -0.055 0.000 1.321 203 A CA -1.626 50.378 52.037 -0.054 0.000 0.804 203 A CB 0.677 19.643 19.000 -0.056 0.000 1.126 203 A HN 0.591 nan 8.150 nan 0.000 0.480 204 P HA 0.270 nan 4.420 nan 0.000 0.272 204 P C 0.979 178.227 177.300 -0.087 0.000 1.223 204 P CA 0.296 63.352 63.100 -0.075 0.000 0.784 204 P CB 1.307 32.950 31.700 -0.094 0.000 0.923 205 G N 0.625 109.377 108.800 -0.080 0.000 2.600 205 G HA2 0.140 4.081 3.960 -0.031 0.000 0.225 205 G HA3 0.140 4.081 3.960 -0.031 0.000 0.225 205 G C -0.464 174.347 174.900 -0.149 0.000 1.623 205 G CA 0.139 45.187 45.100 -0.087 0.000 0.903 205 G HN 0.445 nan 8.290 nan 0.000 0.574 206 V N 1.233 121.079 119.914 -0.113 0.000 2.334 206 V HA 0.569 4.670 4.120 -0.031 0.000 0.281 206 V C 0.256 176.291 176.094 -0.099 0.000 1.016 206 V CA -0.176 62.033 62.300 -0.150 0.000 0.832 206 V CB 1.013 32.780 31.823 -0.093 0.000 0.999 206 V HN 0.521 nan 8.190 nan 0.000 0.439 207 S N 4.956 120.582 115.700 -0.122 0.000 3.617 207 S HA 0.557 5.008 4.470 -0.031 0.000 0.220 207 S C 0.085 174.638 174.600 -0.079 0.000 1.040 207 S CA -0.618 57.533 58.200 -0.083 0.000 1.454 207 S CB 0.385 63.538 63.200 -0.079 0.000 1.045 207 S HN 0.509 nan 8.310 nan 0.000 0.658 208 L N 3.184 124.367 121.223 -0.067 0.000 2.615 208 L HA 0.102 4.423 4.340 -0.031 0.000 0.271 208 L C -0.293 176.536 176.870 -0.069 0.000 1.183 208 L CA -0.495 54.314 54.840 -0.050 0.000 0.933 208 L CB -0.116 41.922 42.059 -0.036 0.000 1.199 208 L HN 0.456 nan 8.230 nan 0.000 0.487 209 L N 5.951 127.144 121.223 -0.050 0.000 2.464 209 L HA 0.280 4.602 4.340 -0.031 0.000 0.264 209 L C -1.652 175.207 176.870 -0.019 0.000 1.199 209 L CA -1.600 53.206 54.840 -0.057 0.000 0.818 209 L CB -0.306 41.741 42.059 -0.020 0.000 1.102 209 L HN 0.350 nan 8.230 nan 0.000 0.473 210 P HA -0.002 nan 4.420 nan 0.000 0.267 210 P C 1.029 178.359 177.300 0.050 0.000 1.200 210 P CA -0.210 62.926 63.100 0.059 0.000 0.772 210 P CB 0.465 32.242 31.700 0.128 0.000 0.855 211 V N 0.700 120.643 119.914 0.048 0.000 2.626 211 V HA -0.184 3.918 4.120 -0.031 0.000 0.252 211 V C 1.886 178.005 176.094 0.041 0.000 1.067 211 V CA 1.815 64.138 62.300 0.038 0.000 1.081 211 V CB -1.970 29.872 31.823 0.031 0.000 0.686 211 V HN 0.523 nan 8.190 nan 0.000 0.468 212 A N -0.218 122.632 122.820 0.050 0.000 2.067 212 A HA 0.132 4.433 4.320 -0.031 0.000 0.219 212 A C 1.538 179.154 177.584 0.053 0.000 1.158 212 A CA 1.165 53.230 52.037 0.046 0.000 0.661 212 A CB -0.413 18.616 19.000 0.048 0.000 0.801 212 A HN 0.623 nan 8.150 nan 0.000 0.452 213 M N 0.870 120.508 119.600 0.064 0.000 2.200 213 M HA 0.392 4.854 4.480 -0.031 0.000 0.355 213 M C 0.609 176.948 176.300 0.065 0.000 1.283 213 M CA -0.120 55.226 55.300 0.076 0.000 1.124 213 M CB 0.657 33.312 32.600 0.091 0.000 1.625 213 M HN 0.275 nan 8.290 nan 0.000 0.463 214 G N 2.439 111.279 108.800 0.066 0.000 2.507 214 G HA2 0.110 4.052 3.960 -0.031 0.000 0.271 214 G HA3 0.110 4.052 3.960 -0.031 0.000 0.271 214 G C 0.330 175.266 174.900 0.060 0.000 1.189 214 G CA -0.417 44.715 45.100 0.053 0.000 0.859 214 G HN 0.909 nan 8.290 nan 0.000 0.542 215 E N -0.114 120.114 120.200 0.047 0.000 2.130 215 E HA -0.199 4.132 4.350 -0.031 0.000 0.196 215 E C 2.088 178.719 176.600 0.051 0.000 0.998 215 E CA 1.959 58.387 56.400 0.046 0.000 0.806 215 E CB -0.042 29.677 29.700 0.032 0.000 0.738 215 E HN 0.720 nan 8.360 nan 0.000 0.459 216 E N -0.039 120.187 120.200 0.045 0.000 2.051 216 E HA -0.247 4.084 4.350 -0.031 0.000 0.192 216 E C 2.039 178.670 176.600 0.051 0.000 0.991 216 E CA 1.307 57.729 56.400 0.037 0.000 0.799 216 E CB -0.136 29.580 29.700 0.027 0.000 0.748 216 E HN 0.379 nan 8.360 nan 0.000 0.449 217 E N 0.331 120.578 120.200 0.078 0.000 2.150 217 E HA -0.190 4.141 4.350 -0.031 0.000 0.193 217 E C 1.963 178.694 176.600 0.218 0.000 0.985 217 E CA 0.876 57.352 56.400 0.127 0.000 0.814 217 E CB 0.167 29.964 29.700 0.162 0.000 0.752 217 E HN 0.131 nan 8.360 nan 0.000 0.466 218 K N 0.451 120.958 120.400 0.179 0.000 2.032 218 K HA -0.166 4.135 4.320 -0.031 0.000 0.209 218 K C 1.809 178.508 176.600 0.165 0.000 1.048 218 K CA 1.559 57.958 56.287 0.186 0.000 0.927 218 K CB -0.076 32.488 32.500 0.107 0.000 0.712 218 K HN 0.119 nan 8.250 nan 0.000 0.441 219 D N 0.692 121.149 120.400 0.095 0.000 2.144 219 D HA -0.133 4.489 4.640 -0.031 0.000 0.199 219 D C 1.751 178.069 176.300 0.031 0.000 0.984 219 D CA 1.006 55.041 54.000 0.057 0.000 0.834 219 D CB -0.017 40.801 40.800 0.030 0.000 0.955 219 D HN 0.128 nan 8.370 nan 0.000 0.465 220 K N -0.332 120.065 120.400 -0.004 0.000 2.020 220 K HA -0.195 4.106 4.320 -0.031 0.000 0.212 220 K C 2.149 178.640 176.600 -0.181 0.000 1.050 220 K CA 1.528 57.736 56.287 -0.132 0.000 0.929 220 K CB -0.228 32.134 32.500 -0.229 0.000 0.714 220 K HN 0.165 nan 8.250 nan 0.000 0.443 221 W N 0.659 121.956 121.300 -0.004 0.000 2.355 221 W HA -0.097 4.545 4.660 -0.030 0.000 0.309 221 W C 2.423 178.933 176.519 -0.015 0.000 1.206 221 W CA 1.123 58.462 57.345 -0.010 0.000 1.284 221 W CB -0.134 29.320 29.460 -0.010 0.000 1.145 221 W HN 0.091 nan 8.180 nan 0.000 0.502 222 R N 0.095 120.719 120.500 0.206 0.000 2.096 222 R HA -0.166 4.156 4.340 -0.031 0.000 0.240 222 R C 2.115 178.452 176.300 0.062 0.000 1.139 222 R CA 1.673 57.841 56.100 0.114 0.000 0.952 222 R CB -0.521 29.825 30.300 0.077 0.000 0.854 222 R HN 0.176 nan 8.270 nan 0.000 0.436 223 R N 0.576 121.091 120.500 0.026 0.000 2.237 223 R HA -0.081 4.241 4.340 -0.031 0.000 0.219 223 R C 1.707 177.996 176.300 -0.020 0.000 1.080 223 R CA 1.034 57.129 56.100 -0.007 0.000 0.995 223 R CB 0.046 30.327 30.300 -0.032 0.000 0.875 223 R HN 0.204 nan 8.270 nan 0.000 0.462 224 K N 0.073 120.464 120.400 -0.015 0.000 2.432 224 K HA 0.050 4.351 4.320 -0.031 0.000 0.196 224 K C 0.180 176.786 176.600 0.011 0.000 1.038 224 K CA 0.319 56.593 56.287 -0.023 0.000 0.986 224 K CB 0.498 32.980 32.500 -0.031 0.000 0.782 224 K HN -0.082 nan 8.250 nan 0.000 0.485 225 V N 3.290 123.224 119.914 0.033 0.000 2.389 225 V HA 0.049 4.151 4.120 -0.031 0.000 0.264 225 V C -1.689 174.409 176.094 0.007 0.000 1.049 225 V CA -1.335 60.983 62.300 0.030 0.000 0.932 225 V CB 0.998 32.846 31.823 0.041 0.000 1.011 225 V HN 0.011 nan 8.190 nan 0.000 0.475 226 P HA -0.130 nan 4.420 nan 0.000 0.215 226 P C 0.636 177.932 177.300 -0.006 0.000 1.157 226 P CA 0.710 63.803 63.100 -0.011 0.000 0.874 226 P CB 0.187 31.878 31.700 -0.015 0.000 0.790 227 L N -0.339 120.882 121.223 -0.003 0.000 2.375 227 L HA 0.436 4.757 4.340 -0.031 0.000 0.276 227 L C 1.130 177.999 176.870 -0.002 0.000 1.162 227 L CA 0.505 55.342 54.840 -0.004 0.000 0.991 227 L CB -1.204 40.851 42.059 -0.007 0.000 1.315 227 L HN 0.316 nan 8.230 nan 0.000 0.431 228 G N 2.501 111.300 108.800 -0.002 0.000 2.195 228 G HA2 -0.272 3.670 3.960 -0.031 0.000 0.246 228 G HA3 -0.272 3.670 3.960 -0.031 0.000 0.246 228 G C 0.590 175.493 174.900 0.004 0.000 0.984 228 G CA -0.063 45.038 45.100 0.000 0.000 0.633 228 G HN 0.529 nan 8.290 nan 0.000 0.525 229 R N -1.009 119.495 120.500 0.007 0.000 3.422 229 R HA -0.193 4.128 4.340 -0.031 0.000 0.267 229 R C 0.675 176.988 176.300 0.021 0.000 1.074 229 R CA 2.051 58.158 56.100 0.012 0.000 0.718 229 R CB -2.392 27.911 30.300 0.006 0.000 1.157 229 R HN 1.381 nan 8.270 nan 0.000 0.440 230 R N -0.864 119.650 120.500 0.023 0.000 2.734 230 R HA 0.395 4.716 4.340 -0.031 0.000 0.271 230 R C -0.355 175.960 176.300 0.024 0.000 1.021 230 R CA -1.149 54.965 56.100 0.025 0.000 0.893 230 R CB 1.508 31.816 30.300 0.014 0.000 1.244 230 R HN 0.029 nan 8.270 nan 0.000 0.464 231 E N 1.864 122.077 120.200 0.021 0.000 2.349 231 E HA 0.379 4.710 4.350 -0.031 0.000 0.262 231 E C -0.501 176.095 176.600 -0.006 0.000 1.088 231 E CA -0.496 55.908 56.400 0.007 0.000 0.899 231 E CB 1.212 30.911 29.700 -0.002 0.000 1.044 231 E HN 0.666 nan 8.360 nan 0.000 0.420 232 A N 2.146 124.955 122.820 -0.018 0.000 2.477 232 A HA 0.225 4.526 4.320 -0.031 0.000 0.246 232 A C 0.600 178.172 177.584 -0.020 0.000 1.078 232 A CA 0.126 52.151 52.037 -0.021 0.000 0.770 232 A CB -0.192 18.791 19.000 -0.029 0.000 1.011 232 A HN 0.731 nan 8.150 nan 0.000 0.494 233 S N 1.873 117.564 115.700 -0.015 0.000 2.584 233 S HA 0.382 4.833 4.470 -0.031 0.000 0.270 233 S C 1.283 175.873 174.600 -0.017 0.000 1.346 233 S CA -0.123 58.069 58.200 -0.013 0.000 1.018 233 S CB 1.023 64.218 63.200 -0.008 0.000 0.899 233 S HN 1.607 nan 8.310 nan 0.000 0.542 234 A N 0.863 123.673 122.820 -0.016 0.000 1.933 234 A HA -0.083 4.218 4.320 -0.031 0.000 0.218 234 A C 2.128 179.705 177.584 -0.011 0.000 1.175 234 A CA 1.581 53.608 52.037 -0.017 0.000 0.628 234 A CB -1.135 17.857 19.000 -0.014 0.000 0.814 234 A HN 1.026 nan 8.150 nan 0.000 0.444 235 E N -0.240 119.956 120.200 -0.007 0.000 2.085 235 E HA -0.288 4.043 4.350 -0.031 0.000 0.194 235 E C 2.122 178.720 176.600 -0.003 0.000 0.994 235 E CA 1.595 57.994 56.400 -0.002 0.000 0.801 235 E CB -0.162 29.538 29.700 0.001 0.000 0.743 235 E HN 0.775 nan 8.360 nan 0.000 0.453 236 Q N -0.228 119.568 119.800 -0.007 0.000 2.124 236 Q HA -0.158 4.163 4.340 -0.031 0.000 0.202 236 Q C 2.220 178.214 176.000 -0.009 0.000 0.977 236 Q CA 1.131 56.928 55.803 -0.009 0.000 0.850 236 Q CB 0.029 28.759 28.738 -0.013 0.000 0.901 236 Q HN 0.384 nan 8.270 nan 0.000 0.429 237 I N 0.561 121.123 120.570 -0.014 0.000 2.252 237 I HA -0.211 3.940 4.170 -0.031 0.000 0.245 237 I C 2.324 178.437 176.117 -0.008 0.000 1.102 237 I CA 1.289 62.579 61.300 -0.016 0.000 1.385 237 I CB -1.569 36.416 38.000 -0.027 0.000 1.064 237 I HN 0.120 nan 8.210 nan 0.000 0.414 238 A N 0.555 123.371 122.820 -0.006 0.000 1.933 238 A HA -0.217 4.084 4.320 -0.031 0.000 0.218 238 A C 2.007 179.597 177.584 0.010 0.000 1.175 238 A CA 1.798 53.833 52.037 -0.004 0.000 0.628 238 A CB -0.613 18.385 19.000 -0.003 0.000 0.814 238 A HN 0.342 nan 8.150 nan 0.000 0.444 239 D N 0.090 120.500 120.400 0.017 0.000 2.133 239 D HA -0.124 4.497 4.640 -0.031 0.000 0.195 239 D C 2.159 178.500 176.300 0.069 0.000 0.997 239 D CA 1.650 55.671 54.000 0.035 0.000 0.840 239 D CB -0.285 40.526 40.800 0.018 0.000 0.947 239 D HN 0.453 nan 8.370 nan 0.000 0.452 240 A N 0.257 123.111 122.820 0.058 0.000 1.970 240 A HA -0.046 4.255 4.320 -0.031 0.000 0.216 240 A C 2.515 180.171 177.584 0.121 0.000 1.170 240 A CA 0.663 52.763 52.037 0.105 0.000 0.645 240 A CB -0.431 18.603 19.000 0.058 0.000 0.816 240 A HN 0.127 nan 8.150 nan 0.000 0.447 241 V N 0.557 120.499 119.914 0.046 0.000 2.295 241 V HA -0.252 3.849 4.120 -0.031 0.000 0.246 241 V C 2.406 178.496 176.094 -0.007 0.000 1.049 241 V CA 1.746 64.047 62.300 0.001 0.000 1.024 241 V CB -0.660 31.142 31.823 -0.035 0.000 0.648 241 V HN 0.494 nan 8.190 nan 0.000 0.447 242 I N -0.463 120.119 120.570 0.019 0.000 2.226 242 I HA -0.220 3.932 4.170 -0.031 0.000 0.245 242 I C 2.345 178.502 176.117 0.066 0.000 1.100 242 I CA 1.724 63.038 61.300 0.023 0.000 1.374 242 I CB -1.133 36.897 38.000 0.049 0.000 1.057 242 I HN 0.389 nan 8.210 nan 0.000 0.413 243 F N 1.781 121.727 119.950 -0.007 0.000 2.069 243 F HA -0.239 4.284 4.527 -0.008 0.000 0.298 243 F C 2.334 178.136 175.800 0.003 0.000 1.113 243 F CA 1.764 59.766 58.000 0.002 0.000 1.214 243 F CB -0.628 38.372 39.000 -0.000 0.000 0.978 243 F HN -0.046 nan 8.300 nan 0.000 0.474 244 L N 0.037 121.116 121.223 -0.240 0.000 2.141 244 L HA -0.140 4.181 4.340 -0.031 0.000 0.209 244 L C 2.474 179.183 176.870 -0.268 0.000 1.094 244 L CA 1.159 55.791 54.840 -0.347 0.000 0.763 244 L CB -0.681 41.305 42.059 -0.121 0.000 0.908 244 L HN 0.310 nan 8.230 nan 0.000 0.437 245 V N -3.552 116.261 119.914 -0.168 0.000 3.129 245 V HA 0.037 4.139 4.120 -0.031 0.000 0.259 245 V C 1.469 177.529 176.094 -0.057 0.000 1.116 245 V CA 0.385 62.623 62.300 -0.103 0.000 1.127 245 V CB -0.583 31.174 31.823 -0.110 0.000 0.742 245 V HN 0.407 nan 8.190 nan 0.000 0.474 246 S N 0.780 116.420 115.700 -0.100 0.000 2.608 246 S HA 0.471 4.922 4.470 -0.031 0.000 0.261 246 S C 1.435 175.985 174.600 -0.082 0.000 1.314 246 S CA 0.195 58.366 58.200 -0.048 0.000 0.992 246 S CB 0.902 64.089 63.200 -0.022 0.000 0.935 246 S HN 0.698 nan 8.310 nan 0.000 0.564 247 G N 0.278 109.062 108.800 -0.026 0.000 2.625 247 G HA2 -0.041 3.901 3.960 -0.031 0.000 0.214 247 G HA3 -0.041 3.901 3.960 -0.031 0.000 0.214 247 G C 1.116 176.005 174.900 -0.018 0.000 1.132 247 G CA 0.398 45.488 45.100 -0.017 0.000 0.782 247 G HN 0.697 nan 8.290 nan 0.000 0.538 248 S N 0.052 115.735 115.700 -0.027 0.000 2.561 248 S HA 0.261 4.712 4.470 -0.031 0.000 0.225 248 S C 1.823 176.383 174.600 -0.067 0.000 0.977 248 S CA 0.593 58.819 58.200 0.043 0.000 0.926 248 S CB 0.216 63.550 63.200 0.224 0.000 0.769 248 S HN 0.530 nan 8.310 nan 0.000 0.533 249 A N 1.062 123.705 122.820 -0.295 0.000 2.606 249 A HA 0.221 4.522 4.320 -0.031 0.000 0.290 249 A C 1.545 179.049 177.584 -0.134 0.000 1.174 249 A CA -0.400 51.413 52.037 -0.373 0.000 0.958 249 A CB -0.123 18.380 19.000 -0.827 0.000 1.194 249 A HN 0.508 nan 8.150 nan 0.000 0.526 250 Q N -1.501 118.276 119.800 -0.038 0.000 2.234 250 Q HA -0.201 4.121 4.340 -0.031 0.000 0.206 250 Q C 1.244 177.299 176.000 0.091 0.000 0.980 250 Q CA 1.857 57.673 55.803 0.021 0.000 0.869 250 Q CB -0.563 28.202 28.738 0.045 0.000 0.912 250 Q HN 0.630 nan 8.270 nan 0.000 0.436 251 Y N 0.824 121.109 120.300 -0.024 0.000 2.457 251 Y HA 0.368 4.895 4.550 -0.038 0.000 0.263 251 Y C 0.003 175.899 175.900 -0.006 0.000 1.164 251 Y CA -0.792 57.305 58.100 -0.005 0.000 1.274 251 Y CB 0.719 39.184 38.460 0.009 0.000 1.097 251 Y HN -0.022 nan 8.280 nan 0.000 0.523 252 I N 0.968 121.541 120.570 0.005 0.000 2.312 252 I HA 0.228 4.380 4.170 -0.031 0.000 0.291 252 I C 0.099 176.168 176.117 -0.081 0.000 1.031 252 I CA 0.009 61.291 61.300 -0.029 0.000 1.293 252 I CB 1.076 39.071 38.000 -0.008 0.000 1.403 252 I HN -0.076 nan 8.210 nan 0.000 0.484 253 T N 3.669 118.167 114.554 -0.093 0.000 2.982 253 T HA 0.521 4.853 4.350 -0.031 0.000 0.321 253 T C 0.339 175.003 174.700 -0.060 0.000 1.229 253 T CA 0.260 62.312 62.100 -0.081 0.000 1.044 253 T CB 1.433 70.245 68.868 -0.094 0.000 1.184 253 T HN 0.946 nan 8.240 nan 0.000 0.477 254 G N 2.470 111.243 108.800 -0.044 0.000 2.160 254 G HA2 -0.199 3.743 3.960 -0.031 0.000 0.251 254 G HA3 -0.199 3.743 3.960 -0.031 0.000 0.251 254 G C 0.075 174.964 174.900 -0.019 0.000 1.008 254 G CA 0.459 45.541 45.100 -0.030 0.000 0.724 254 G HN 0.929 nan 8.290 nan 0.000 0.514 255 S N -0.484 115.208 115.700 -0.015 0.000 2.475 255 S HA 0.748 5.199 4.470 -0.031 0.000 0.298 255 S C 0.170 174.770 174.600 -0.000 0.000 1.119 255 S CA -0.507 57.695 58.200 0.003 0.000 1.085 255 S CB 1.636 64.852 63.200 0.028 0.000 1.028 255 S HN 0.368 nan 8.310 nan 0.000 0.489 256 I N 3.263 123.833 120.570 -0.001 0.000 2.389 256 I HA 0.410 4.561 4.170 -0.031 0.000 0.288 256 I C -0.793 175.326 176.117 0.003 0.000 0.999 256 I CA -0.390 60.904 61.300 -0.009 0.000 1.129 256 I CB 1.223 39.205 38.000 -0.029 0.000 1.288 256 I HN 0.439 nan 8.210 nan 0.000 0.444 257 I N 6.808 127.386 120.570 0.013 0.000 2.312 257 I HA 0.257 4.408 4.170 -0.031 0.000 0.290 257 I C 0.161 176.277 176.117 -0.001 0.000 1.008 257 I CA -0.723 60.589 61.300 0.021 0.000 1.226 257 I CB 0.840 38.873 38.000 0.056 0.000 1.371 257 I HN 0.448 nan 8.210 nan 0.000 0.468 258 K N 5.127 125.521 120.400 -0.010 0.000 2.350 258 K HA 0.309 4.611 4.320 -0.031 0.000 0.279 258 K C -0.556 176.033 176.600 -0.019 0.000 1.027 258 K CA -0.209 56.066 56.287 -0.019 0.000 0.969 258 K CB 1.319 33.807 32.500 -0.018 0.000 0.954 258 K HN 0.350 nan 8.250 nan 0.000 0.474 259 V N 4.103 124.002 119.914 -0.024 0.000 2.313 259 V HA 0.049 4.150 4.120 -0.031 0.000 0.262 259 V C -0.298 175.779 176.094 -0.028 0.000 1.011 259 V CA -0.437 61.848 62.300 -0.025 0.000 0.858 259 V CB 0.375 32.184 31.823 -0.023 0.000 1.104 259 V HN 0.911 nan 8.190 nan 0.000 0.456 260 D N 1.354 121.740 120.400 -0.023 0.000 2.539 260 D HA 0.151 4.773 4.640 -0.031 0.000 0.232 260 D C 1.340 177.635 176.300 -0.008 0.000 1.256 260 D CA 0.411 54.399 54.000 -0.019 0.000 0.810 260 D CB 0.647 41.436 40.800 -0.018 0.000 1.090 260 D HN 0.601 nan 8.370 nan 0.000 0.519 261 G N 0.540 109.334 108.800 -0.010 0.000 2.203 261 G HA2 -0.083 3.859 3.960 -0.031 0.000 0.263 261 G HA3 -0.083 3.859 3.960 -0.031 0.000 0.263 261 G C 1.262 176.160 174.900 -0.003 0.000 1.012 261 G CA 0.820 45.917 45.100 -0.006 0.000 0.749 261 G HN 1.463 nan 8.290 nan 0.000 0.512 262 G N -1.800 106.998 108.800 -0.003 0.000 2.176 262 G HA2 -0.148 3.794 3.960 -0.031 0.000 0.253 262 G HA3 -0.148 3.794 3.960 -0.031 0.000 0.253 262 G C 1.192 176.095 174.900 0.005 0.000 0.979 262 G CA 1.088 46.188 45.100 -0.001 0.000 0.641 262 G HN 1.634 nan 8.290 nan 0.000 0.530 263 L N 2.252 123.483 121.223 0.015 0.000 2.013 263 L HA -0.033 4.288 4.340 -0.031 0.000 0.212 263 L C 2.927 179.818 176.870 0.036 0.000 1.073 263 L CA 3.516 58.377 54.840 0.035 0.000 0.753 263 L CB -0.700 41.394 42.059 0.059 0.000 0.890 263 L HN 0.845 nan 8.230 nan 0.000 0.432 264 S N -1.194 114.523 115.700 0.027 0.000 2.469 264 S HA -0.140 4.311 4.470 -0.031 0.000 0.238 264 S C 1.797 176.413 174.600 0.028 0.000 0.998 264 S CA 1.323 59.541 58.200 0.029 0.000 0.957 264 S CB -0.925 62.284 63.200 0.016 0.000 0.764 264 S HN 0.563 nan 8.310 nan 0.000 0.514 265 L N 1.177 122.411 121.223 0.018 0.000 2.558 265 L HA 0.252 4.574 4.340 -0.031 0.000 0.225 265 L C 0.072 176.949 176.870 0.010 0.000 1.128 265 L CA -0.153 54.698 54.840 0.018 0.000 0.868 265 L CB -0.216 41.849 42.059 0.010 0.000 1.006 265 L HN 0.166 nan 8.230 nan 0.000 0.454 266 V N 0.652 120.558 119.914 -0.012 0.000 2.432 266 V HA 0.078 4.180 4.120 -0.031 0.000 0.271 266 V C 0.155 176.214 176.094 -0.058 0.000 1.046 266 V CA -0.812 61.436 62.300 -0.086 0.000 0.945 266 V CB 0.400 32.163 31.823 -0.100 0.000 0.992 266 V HN 0.365 nan 8.190 nan 0.000 0.471 267 H N 3.391 122.468 119.070 0.013 0.000 2.603 267 H HA 0.703 5.241 4.556 -0.030 0.000 0.370 267 H C 0.517 175.848 175.328 0.005 0.000 1.225 267 H CA -0.007 56.048 56.048 0.012 0.000 1.410 267 H CB 0.313 30.081 29.762 0.009 0.000 1.495 267 H HN 0.777 nan 8.280 nan 0.000 0.602 268 A N 0.000 122.947 122.820 0.211 0.000 2.254 268 A HA 0.000 4.301 4.320 -0.031 0.000 0.244 268 A CA 0.000 52.120 52.037 0.139 0.000 0.836 268 A CB 0.000 19.058 19.000 0.097 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486