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 1npp_1_A DATA FIRST_RESID 5 DATA SEQUENCE QVQELEKKWY ALQVEPGKEN EAKENLLKVL ELEGLKDLVD EVIVPAEEKV DATA SEQUENCE VIRAQGKEKY RLSLKGNARD ISVLGKKGVT TFRIENGEVK VVESVEGDTc DATA SEQUENCE VNAPPISKPG QKITcKENKT EAKIVLDNKI FPGYILIKAH MNDKLLMAIE DATA SEQUENCE KTPHVFRPVM VGGKPVPLKE EEVQNILNQI KRGVKPSKVE FEKGDQVRVI DATA SEQUENCE EGPFMNFTGT VEEVHPEKRK LTVMISIFGR MTPVELDFDQ VEKI 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.997 176.000 -0.006 0.000 1.003 5 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 5 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 6 V N 1.404 121.314 119.914 -0.006 0.000 2.389 6 V HA 0.619 4.739 4.120 -0.001 0.000 0.264 6 V C -0.247 175.842 176.094 -0.009 0.000 1.049 6 V CA -0.164 62.130 62.300 -0.009 0.000 0.932 6 V CB 1.002 32.819 31.823 -0.010 0.000 1.011 6 V HN 0.621 nan 8.190 nan 0.000 0.475 7 Q N 3.885 123.679 119.800 -0.010 0.000 2.325 7 Q HA 0.466 4.806 4.340 -0.001 0.000 0.262 7 Q C -0.543 175.448 176.000 -0.014 0.000 0.968 7 Q CA -0.375 55.423 55.803 -0.009 0.000 0.877 7 Q CB 2.139 30.873 28.738 -0.006 0.000 1.253 7 Q HN 0.764 nan 8.270 nan 0.000 0.448 8 E N 2.509 122.700 120.200 -0.014 0.000 2.266 8 E HA 0.253 4.603 4.350 -0.001 0.000 0.277 8 E C -0.375 176.214 176.600 -0.019 0.000 1.018 8 E CA -0.469 55.919 56.400 -0.022 0.000 0.840 8 E CB 1.474 31.162 29.700 -0.020 0.000 1.082 8 E HN 0.470 nan 8.360 nan 0.000 0.395 9 L N 2.399 123.602 121.223 -0.032 0.000 2.416 9 L HA 0.097 4.436 4.340 -0.001 0.000 0.272 9 L C 0.837 177.710 176.870 0.004 0.000 1.161 9 L CA 0.142 54.972 54.840 -0.016 0.000 0.845 9 L CB 0.199 42.225 42.059 -0.054 0.000 1.119 9 L HN 0.335 nan 8.230 nan 0.000 0.464 10 E N 3.491 123.707 120.200 0.026 0.000 2.338 10 E HA 0.161 4.511 4.350 -0.001 0.000 0.272 10 E C -0.631 175.994 176.600 0.042 0.000 1.029 10 E CA -0.309 56.103 56.400 0.021 0.000 0.872 10 E CB 1.132 30.844 29.700 0.018 0.000 1.015 10 E HN 0.399 nan 8.360 nan 0.000 0.417 11 K N 2.609 123.007 120.400 -0.004 0.000 2.098 11 K HA 0.359 4.678 4.320 -0.001 0.000 0.261 11 K C -0.163 176.367 176.600 -0.117 0.000 0.987 11 K CA -0.459 55.818 56.287 -0.017 0.000 0.916 11 K CB 1.213 33.665 32.500 -0.081 0.000 1.039 11 K HN 0.267 nan 8.250 nan 0.000 0.455 12 K N 0.689 120.995 120.400 -0.156 0.000 2.352 12 K HA 0.344 4.664 4.320 -0.001 0.000 0.240 12 K C -1.043 175.157 176.600 -0.667 0.000 1.017 12 K CA -0.868 55.205 56.287 -0.356 0.000 0.851 12 K CB 1.162 33.446 32.500 -0.361 0.000 1.261 12 K HN 0.375 nan 8.250 nan 0.000 0.451 13 W N 0.974 121.948 121.300 -0.543 0.000 2.316 13 W HA 0.319 4.978 4.660 -0.001 0.000 0.321 13 W C -0.514 175.571 176.519 -0.724 0.000 1.203 13 W CA 0.107 57.185 57.345 -0.444 0.000 1.214 13 W CB 0.527 29.846 29.460 -0.234 0.000 1.169 13 W HN 0.383 nan 8.180 nan 0.000 0.561 14 Y N 1.058 121.502 120.300 0.240 0.000 2.581 14 Y HA 0.683 5.233 4.550 -0.001 0.000 0.345 14 Y C 0.031 176.029 175.900 0.163 0.000 1.036 14 Y CA -1.911 56.276 58.100 0.145 0.000 1.042 14 Y CB 1.492 39.996 38.460 0.074 0.000 1.289 14 Y HN 0.408 nan 8.280 nan 0.000 0.471 15 A N 2.883 125.867 122.820 0.273 0.000 2.303 15 A HA 0.798 5.117 4.320 -0.001 0.000 0.320 15 A C -1.326 176.434 177.584 0.294 0.000 1.192 15 A CA -0.670 51.506 52.037 0.232 0.000 0.821 15 A CB 0.312 19.362 19.000 0.083 0.000 1.188 15 A HN 0.729 nan 8.150 nan 0.000 0.492 16 L N 2.623 124.026 121.223 0.299 0.000 2.296 16 L HA 0.361 4.701 4.340 -0.001 0.000 0.286 16 L C 0.068 177.044 176.870 0.176 0.000 1.023 16 L CA -0.434 54.536 54.840 0.217 0.000 0.812 16 L CB 1.475 43.627 42.059 0.155 0.000 1.223 16 L HN 0.768 nan 8.230 nan 0.000 0.421 17 Q N 2.941 122.790 119.800 0.081 0.000 2.286 17 Q HA 0.482 4.822 4.340 -0.001 0.000 0.257 17 Q C -0.387 175.706 176.000 0.156 0.000 0.941 17 Q CA -0.298 55.424 55.803 -0.135 0.000 0.912 17 Q CB 2.048 30.730 28.738 -0.093 0.000 1.192 17 Q HN 0.558 nan 8.270 nan 0.000 0.410 18 V N -1.173 118.807 119.914 0.108 0.000 3.160 18 V HA 0.442 4.562 4.120 -0.001 0.000 0.310 18 V C -0.563 175.644 176.094 0.188 0.000 1.181 18 V CA -1.269 61.097 62.300 0.110 0.000 1.047 18 V CB 1.952 33.782 31.823 0.013 0.000 1.068 18 V HN 0.812 nan 8.190 nan 0.000 0.441 19 E N 2.352 122.538 120.200 -0.024 0.000 2.493 19 E HA 0.222 4.572 4.350 -0.001 0.000 0.255 19 E C -2.385 174.249 176.600 0.056 0.000 0.999 19 E CA -1.414 55.039 56.400 0.089 0.000 0.934 19 E CB 0.660 30.339 29.700 -0.035 0.000 0.940 19 E HN 0.587 nan 8.360 nan 0.000 0.473 20 P HA 0.007 nan 4.420 nan 0.000 0.264 20 P C 0.375 177.678 177.300 0.005 0.000 1.193 20 P CA 1.023 64.148 63.100 0.042 0.000 0.763 20 P CB 0.807 32.537 31.700 0.051 0.000 0.810 21 G N 2.788 111.583 108.800 -0.008 0.000 2.258 21 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.233 21 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.233 21 G C 0.686 175.538 174.900 -0.080 0.000 1.006 21 G CA -0.192 44.888 45.100 -0.033 0.000 0.620 21 G HN 0.499 nan 8.290 nan 0.000 0.511 22 K N 0.689 121.015 120.400 -0.124 0.000 2.593 22 K HA 0.368 4.688 4.320 -0.001 0.000 0.208 22 K C 1.316 177.833 176.600 -0.138 0.000 1.051 22 K CA 0.233 56.381 56.287 -0.232 0.000 1.111 22 K CB 0.822 32.997 32.500 -0.541 0.000 0.849 22 K HN 0.440 nan 8.250 nan 0.000 0.479 23 E N 0.803 120.973 120.200 -0.050 0.000 2.110 23 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 23 E C 1.394 177.998 176.600 0.006 0.000 0.988 23 E CA 1.144 57.545 56.400 0.002 0.000 0.804 23 E CB 0.033 29.759 29.700 0.044 0.000 0.745 23 E HN 0.206 nan 8.360 nan 0.000 0.458 24 N N 0.622 119.317 118.700 -0.009 0.000 2.142 24 N HA -0.124 4.616 4.740 -0.001 0.000 0.186 24 N C 1.568 177.078 175.510 -0.000 0.000 1.023 24 N CA 1.101 54.152 53.050 0.002 0.000 0.852 24 N CB -0.127 38.358 38.487 -0.003 0.000 0.998 24 N HN 0.224 nan 8.380 nan 0.000 0.424 25 E N 1.159 121.342 120.200 -0.030 0.000 2.106 25 E HA 0.016 4.366 4.350 -0.001 0.000 0.192 25 E C 2.000 178.628 176.600 0.046 0.000 0.984 25 E CA 1.013 57.412 56.400 -0.001 0.000 0.806 25 E CB -0.251 29.417 29.700 -0.053 0.000 0.750 25 E HN 0.327 nan 8.360 nan 0.000 0.458 26 A N 1.592 124.427 122.820 0.025 0.000 1.883 26 A HA -0.306 4.013 4.320 -0.001 0.000 0.217 26 A C 2.127 179.739 177.584 0.047 0.000 1.186 26 A CA 2.061 54.132 52.037 0.056 0.000 0.624 26 A CB -0.540 18.480 19.000 0.034 0.000 0.822 26 A HN 0.195 nan 8.150 nan 0.000 0.444 27 K N -0.707 119.718 120.400 0.043 0.000 2.026 27 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 27 K C 1.770 178.393 176.600 0.038 0.000 1.048 27 K CA 1.624 57.939 56.287 0.046 0.000 0.929 27 K CB -0.157 32.374 32.500 0.052 0.000 0.713 27 K HN 0.332 nan 8.250 nan 0.000 0.439 28 E N 0.873 121.094 120.200 0.034 0.000 2.153 28 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 28 E C 1.777 178.394 176.600 0.028 0.000 0.988 28 E CA 0.763 57.180 56.400 0.029 0.000 0.811 28 E CB -0.284 29.432 29.700 0.027 0.000 0.746 28 E HN 0.408 nan 8.360 nan 0.000 0.466 29 N N 0.609 119.330 118.700 0.035 0.000 2.216 29 N HA -0.117 4.623 4.740 -0.001 0.000 0.183 29 N C 1.887 177.405 175.510 0.013 0.000 1.017 29 N CA 0.408 53.473 53.050 0.025 0.000 0.861 29 N CB -0.086 38.421 38.487 0.033 0.000 0.986 29 N HN 0.106 nan 8.380 nan 0.000 0.428 30 L N 1.591 122.826 121.223 0.019 0.000 2.056 30 L HA -0.013 4.327 4.340 -0.001 0.000 0.207 30 L C 2.051 178.929 176.870 0.013 0.000 1.078 30 L CA 1.221 56.070 54.840 0.015 0.000 0.749 30 L CB -0.645 41.429 42.059 0.025 0.000 0.901 30 L HN 0.079 nan 8.230 nan 0.000 0.433 31 L N -0.831 120.403 121.223 0.018 0.000 2.131 31 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 31 L C 2.539 179.414 176.870 0.009 0.000 1.092 31 L CA 1.262 56.111 54.840 0.015 0.000 0.759 31 L CB -0.634 41.436 42.059 0.018 0.000 0.903 31 L HN 0.235 nan 8.230 nan 0.000 0.435 32 K N -0.327 120.078 120.400 0.008 0.000 2.057 32 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 32 K C 2.109 178.709 176.600 -0.001 0.000 1.050 32 K CA 1.066 57.355 56.287 0.003 0.000 0.935 32 K CB -0.232 32.269 32.500 0.003 0.000 0.715 32 K HN 0.091 nan 8.250 nan 0.000 0.439 33 V N 2.200 122.113 119.914 -0.003 0.000 2.295 33 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 33 V C 2.253 178.344 176.094 -0.004 0.000 1.049 33 V CA 1.613 63.909 62.300 -0.007 0.000 1.024 33 V CB -0.422 31.395 31.823 -0.010 0.000 0.648 33 V HN 0.276 nan 8.190 nan 0.000 0.447 34 L N -0.181 121.041 121.223 -0.001 0.000 2.083 34 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 34 L C 2.605 179.474 176.870 -0.001 0.000 1.083 34 L CA 1.848 56.688 54.840 -0.001 0.000 0.752 34 L CB -0.608 41.453 42.059 0.002 0.000 0.899 34 L HN 0.392 nan 8.230 nan 0.000 0.433 35 E N 0.964 121.164 120.200 -0.000 0.000 2.031 35 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 35 E C 2.024 178.623 176.600 -0.002 0.000 0.994 35 E CA 1.389 57.789 56.400 -0.000 0.000 0.800 35 E CB -0.313 29.387 29.700 0.001 0.000 0.752 35 E HN 0.268 nan 8.360 nan 0.000 0.447 36 L N 0.869 122.089 121.223 -0.004 0.000 2.093 36 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 36 L C 1.595 178.462 176.870 -0.006 0.000 1.085 36 L CA 1.782 56.619 54.840 -0.005 0.000 0.755 36 L CB -0.255 41.800 42.059 -0.007 0.000 0.904 36 L HN 0.124 nan 8.230 nan 0.000 0.435 37 E N -0.017 120.180 120.200 -0.006 0.000 2.489 37 E HA 0.132 4.482 4.350 -0.001 0.000 0.193 37 E C 1.110 177.708 176.600 -0.004 0.000 1.057 37 E CA 0.626 57.022 56.400 -0.006 0.000 0.866 37 E CB -0.128 29.568 29.700 -0.007 0.000 0.916 37 E HN 0.562 nan 8.360 nan 0.000 0.500 38 G N 2.070 110.868 108.800 -0.004 0.000 2.314 38 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.292 38 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.292 38 G C 0.494 175.393 174.900 -0.002 0.000 1.059 38 G CA 0.308 45.406 45.100 -0.003 0.000 0.982 38 G HN 0.321 nan 8.290 nan 0.000 0.505 39 L N -1.436 119.787 121.223 -0.001 0.000 2.959 39 L HA 0.272 4.612 4.340 -0.001 0.000 0.259 39 L C 2.264 179.135 176.870 0.002 0.000 1.185 39 L CA -0.204 54.638 54.840 0.002 0.000 0.998 39 L CB 0.149 42.210 42.059 0.002 0.000 1.337 39 L HN 0.172 nan 8.230 nan 0.000 0.555 40 K N 0.565 120.965 120.400 -0.001 0.000 2.152 40 K HA -0.225 4.094 4.320 -0.001 0.000 0.206 40 K C 1.331 177.928 176.600 -0.005 0.000 1.048 40 K CA 1.743 58.029 56.287 -0.002 0.000 0.933 40 K CB -0.008 32.490 32.500 -0.002 0.000 0.721 40 K HN 0.171 nan 8.250 nan 0.000 0.447 41 D N 0.221 120.618 120.400 -0.006 0.000 2.310 41 D HA -0.095 4.545 4.640 -0.001 0.000 0.212 41 D C 1.087 177.382 176.300 -0.008 0.000 0.965 41 D CA 0.546 54.539 54.000 -0.012 0.000 0.879 41 D CB 0.221 41.010 40.800 -0.018 0.000 0.921 41 D HN -0.038 nan 8.370 nan 0.000 0.510 42 L N -0.217 121.011 121.223 0.008 0.000 2.558 42 L HA 0.200 4.540 4.340 -0.001 0.000 0.225 42 L C -0.109 176.778 176.870 0.029 0.000 1.128 42 L CA 0.290 55.154 54.840 0.040 0.000 0.868 42 L CB 0.392 42.493 42.059 0.071 0.000 1.006 42 L HN -0.139 nan 8.230 nan 0.000 0.454 43 V N -0.794 119.119 119.914 -0.002 0.000 2.483 43 V HA 0.293 4.413 4.120 -0.001 0.000 0.297 43 V C 0.203 176.267 176.094 -0.049 0.000 1.027 43 V CA -0.626 61.658 62.300 -0.026 0.000 0.855 43 V CB 1.877 33.692 31.823 -0.014 0.000 0.995 43 V HN -0.022 nan 8.190 nan 0.000 0.424 44 D N 1.912 122.253 120.400 -0.098 0.000 2.301 44 D HA 0.143 4.782 4.640 -0.001 0.000 0.206 44 D C 0.498 176.744 176.300 -0.090 0.000 0.979 44 D CA 0.872 54.814 54.000 -0.097 0.000 0.874 44 D CB 0.728 41.450 40.800 -0.131 0.000 0.968 44 D HN 0.640 nan 8.370 nan 0.000 0.510 45 E N -0.067 120.052 120.200 -0.134 0.000 2.366 45 E HA 0.411 4.761 4.350 -0.001 0.000 0.278 45 E C -1.160 175.439 176.600 -0.001 0.000 0.923 45 E CA -0.652 55.718 56.400 -0.051 0.000 0.761 45 E CB 3.211 32.891 29.700 -0.034 0.000 1.231 45 E HN -0.291 nan 8.360 nan 0.000 0.443 46 V N 3.286 123.244 119.914 0.074 0.000 2.447 46 V HA 0.478 4.598 4.120 -0.001 0.000 0.292 46 V C -0.366 175.813 176.094 0.141 0.000 1.021 46 V CA -0.468 61.896 62.300 0.106 0.000 0.850 46 V CB 1.154 33.020 31.823 0.072 0.000 1.005 46 V HN 0.545 nan 8.190 nan 0.000 0.426 47 I N 4.551 125.240 120.570 0.198 0.000 2.545 47 I HA 0.507 4.676 4.170 -0.001 0.000 0.292 47 I C -0.586 175.617 176.117 0.142 0.000 1.040 47 I CA -1.038 60.366 61.300 0.174 0.000 1.068 47 I CB 2.552 40.680 38.000 0.214 0.000 1.251 47 I HN 0.243 nan 8.210 nan 0.000 0.424 48 V N 7.514 127.495 119.914 0.110 0.000 2.364 48 V HA 0.245 4.365 4.120 -0.001 0.000 0.272 48 V C -1.859 174.297 176.094 0.103 0.000 1.036 48 V CA -1.387 60.978 62.300 0.108 0.000 0.880 48 V CB 1.192 33.067 31.823 0.086 0.000 0.991 48 V HN 0.579 nan 8.190 nan 0.000 0.460 49 P HA 0.299 nan 4.420 nan 0.000 0.235 49 P C -0.395 176.998 177.300 0.156 0.000 1.765 49 P CA 0.316 63.499 63.100 0.140 0.000 1.034 49 P CB 0.447 32.254 31.700 0.177 0.000 1.984 50 A N 1.138 124.016 122.820 0.096 0.000 2.469 50 A HA 0.511 4.830 4.320 -0.001 0.000 0.299 50 A C -0.410 177.198 177.584 0.039 0.000 1.098 50 A CA -0.858 51.219 52.037 0.067 0.000 0.737 50 A CB 1.435 20.471 19.000 0.059 0.000 1.312 50 A HN 0.286 nan 8.150 nan 0.000 0.414 51 E N 0.637 120.849 120.200 0.020 0.000 2.331 51 E HA 0.290 4.640 4.350 -0.001 0.000 0.272 51 E C -0.706 175.900 176.600 0.010 0.000 1.036 51 E CA -0.172 56.234 56.400 0.009 0.000 0.864 51 E CB 0.567 30.264 29.700 -0.004 0.000 1.035 51 E HN 0.582 nan 8.360 nan 0.000 0.408 52 E N 3.440 123.645 120.200 0.008 0.000 2.259 52 E HA 0.271 4.620 4.350 -0.001 0.000 0.281 52 E C -0.633 175.966 176.600 -0.001 0.000 1.027 52 E CA -0.192 56.212 56.400 0.006 0.000 0.838 52 E CB 1.445 31.150 29.700 0.007 0.000 1.066 52 E HN 0.279 nan 8.360 nan 0.000 0.401 53 K N 0.951 121.349 120.400 -0.004 0.000 2.444 53 K HA 0.495 4.814 4.320 -0.001 0.000 0.252 53 K C -1.156 175.432 176.600 -0.020 0.000 0.993 53 K CA -1.045 55.236 56.287 -0.010 0.000 0.847 53 K CB 2.400 34.897 32.500 -0.006 0.000 1.340 53 K HN 0.357 nan 8.250 nan 0.000 0.446 54 V N -0.671 119.225 119.914 -0.030 0.000 2.417 54 V HA 0.540 4.660 4.120 -0.001 0.000 0.291 54 V C -0.768 175.291 176.094 -0.058 0.000 1.024 54 V CA -0.552 61.713 62.300 -0.058 0.000 0.861 54 V CB 1.523 33.296 31.823 -0.082 0.000 0.985 54 V HN 0.405 nan 8.190 nan 0.000 0.436 55 V N 7.330 127.201 119.914 -0.072 0.000 2.370 55 V HA 0.515 4.634 4.120 -0.001 0.000 0.283 55 V C 0.104 176.128 176.094 -0.118 0.000 1.023 55 V CA -0.325 61.940 62.300 -0.057 0.000 0.857 55 V CB 1.401 33.200 31.823 -0.040 0.000 0.985 55 V HN 0.851 nan 8.190 nan 0.000 0.443 56 I N 5.981 126.496 120.570 -0.091 0.000 2.354 56 I HA 0.567 4.737 4.170 -0.001 0.000 0.292 56 I C 0.101 176.192 176.117 -0.044 0.000 0.989 56 I CA -0.480 60.714 61.300 -0.177 0.000 1.188 56 I CB 1.429 39.331 38.000 -0.163 0.000 1.342 56 I HN 0.497 nan 8.210 nan 0.000 0.457 57 R N 4.593 125.065 120.500 -0.047 0.000 2.686 57 R HA 0.825 5.164 4.340 -0.001 0.000 0.286 57 R C -1.126 175.218 176.300 0.073 0.000 0.969 57 R CA -0.893 55.217 56.100 0.016 0.000 0.898 57 R CB 2.391 32.692 30.300 0.003 0.000 1.183 57 R HN 0.669 nan 8.270 nan 0.000 0.456 58 A N 2.037 124.899 122.820 0.069 0.000 2.332 58 A HA 0.289 4.608 4.320 -0.001 0.000 0.300 58 A C -0.483 177.131 177.584 0.049 0.000 1.153 58 A CA -0.542 51.544 52.037 0.082 0.000 0.764 58 A CB 0.971 20.024 19.000 0.087 0.000 1.174 58 A HN 0.894 nan 8.150 nan 0.000 0.467 59 Q N 1.291 121.120 119.800 0.048 0.000 2.443 59 Q HA -0.207 4.132 4.340 -0.001 0.000 0.337 59 Q C 0.943 176.957 176.000 0.023 0.000 1.401 59 Q CA 1.109 56.932 55.803 0.033 0.000 0.943 59 Q CB -1.651 27.103 28.738 0.027 0.000 1.177 59 Q HN 2.422 nan 8.270 nan 0.000 0.394 60 G N 0.469 109.282 108.800 0.023 0.000 2.305 60 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.287 60 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.287 60 G C -0.279 174.625 174.900 0.007 0.000 1.036 60 G CA 0.954 46.062 45.100 0.013 0.000 0.887 60 G HN 0.354 nan 8.290 nan 0.000 0.505 61 K N -0.134 120.270 120.400 0.007 0.000 2.601 61 K HA 0.307 4.626 4.320 -0.001 0.000 0.249 61 K C -0.242 176.352 176.600 -0.010 0.000 0.966 61 K CA -0.788 55.496 56.287 -0.004 0.000 0.827 61 K CB 2.131 34.629 32.500 -0.004 0.000 1.178 61 K HN 0.291 nan 8.250 nan 0.000 0.437 62 E N 3.579 123.766 120.200 -0.021 0.000 2.415 62 E HA -0.058 4.292 4.350 -0.001 0.000 0.260 62 E C 0.165 176.726 176.600 -0.064 0.000 1.016 62 E CA 0.247 56.628 56.400 -0.031 0.000 0.924 62 E CB 0.515 30.196 29.700 -0.031 0.000 0.961 62 E HN 0.340 nan 8.360 nan 0.000 0.459 63 K N 3.405 123.766 120.400 -0.065 0.000 2.365 63 K HA 0.102 4.422 4.320 -0.001 0.000 0.195 63 K C -0.450 175.888 176.600 -0.436 0.000 1.079 63 K CA 0.559 56.724 56.287 -0.203 0.000 0.979 63 K CB 0.585 33.038 32.500 -0.079 0.000 0.929 63 K HN 0.454 nan 8.250 nan 0.000 0.523 64 Y N -0.435 119.845 120.300 -0.034 0.000 2.571 64 Y HA 0.397 4.946 4.550 -0.001 0.000 0.341 64 Y C -0.559 175.311 175.900 -0.050 0.000 1.076 64 Y CA -1.098 56.980 58.100 -0.036 0.000 1.029 64 Y CB 2.132 40.569 38.460 -0.038 0.000 1.308 64 Y HN -0.245 nan 8.280 nan 0.000 0.461 65 R N 2.821 123.406 120.500 0.140 0.000 2.545 65 R HA 0.598 4.937 4.340 -0.001 0.000 0.289 65 R C -2.305 174.031 176.300 0.061 0.000 1.327 65 R CA -0.419 55.716 56.100 0.059 0.000 1.040 65 R CB 0.323 30.638 30.300 0.025 0.000 1.176 65 R HN 0.511 nan 8.270 nan 0.000 0.518 66 L N 1.237 122.483 121.223 0.037 0.000 2.319 66 L HA 0.480 4.820 4.340 -0.001 0.000 0.267 66 L C 0.349 177.218 176.870 -0.002 0.000 1.011 66 L CA -0.625 54.226 54.840 0.019 0.000 0.818 66 L CB 1.650 43.706 42.059 -0.004 0.000 1.316 66 L HN 0.500 nan 8.230 nan 0.000 0.432 67 S N 0.638 116.336 115.700 -0.002 0.000 2.533 67 S HA 0.109 4.578 4.470 -0.001 0.000 0.282 67 S C 1.110 175.704 174.600 -0.011 0.000 1.304 67 S CA -0.342 57.855 58.200 -0.006 0.000 1.063 67 S CB 0.208 63.406 63.200 -0.004 0.000 0.881 67 S HN 0.538 nan 8.310 nan 0.000 0.493 68 L N 5.262 126.479 121.223 -0.009 0.000 2.093 68 L HA 0.141 4.480 4.340 -0.001 0.000 0.208 68 L C 1.072 177.938 176.870 -0.006 0.000 1.085 68 L CA 1.576 56.410 54.840 -0.009 0.000 0.755 68 L CB -0.708 41.348 42.059 -0.006 0.000 0.904 68 L HN 0.836 nan 8.230 nan 0.000 0.435 69 K N -0.710 119.688 120.400 -0.005 0.000 2.118 69 K HA 0.607 4.926 4.320 -0.001 0.000 0.264 69 K C 0.061 176.658 176.600 -0.005 0.000 1.000 69 K CA -0.113 56.172 56.287 -0.004 0.000 0.929 69 K CB 0.931 33.429 32.500 -0.003 0.000 1.021 69 K HN 0.192 nan 8.250 nan 0.000 0.463 70 G N 0.627 109.424 108.800 -0.005 0.000 2.359 70 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.303 70 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.303 70 G C -1.518 173.378 174.900 -0.006 0.000 1.293 70 G CA -1.101 43.995 45.100 -0.006 0.000 0.964 70 G HN 0.627 nan 8.290 nan 0.000 0.531 71 N N 0.302 118.998 118.700 -0.007 0.000 2.415 71 N HA 0.489 5.228 4.740 -0.001 0.000 0.248 71 N C 0.821 176.326 175.510 -0.009 0.000 1.271 71 N CA 0.585 53.631 53.050 -0.007 0.000 0.913 71 N CB 1.012 39.494 38.487 -0.008 0.000 1.129 71 N HN 1.205 nan 8.380 nan 0.000 0.444 72 A N 1.687 124.503 122.820 -0.007 0.000 2.511 72 A HA 0.272 4.591 4.320 -0.001 0.000 0.242 72 A C 0.285 177.862 177.584 -0.012 0.000 1.069 72 A CA 0.251 52.283 52.037 -0.007 0.000 0.763 72 A CB -0.049 18.949 19.000 -0.004 0.000 1.001 72 A HN 0.652 nan 8.150 nan 0.000 0.498 73 R N 1.397 121.888 120.500 -0.016 0.000 2.651 73 R HA 0.491 4.831 4.340 -0.001 0.000 0.278 73 R C -1.787 174.498 176.300 -0.024 0.000 1.010 73 R CA -0.787 55.297 56.100 -0.027 0.000 0.896 73 R CB 2.040 32.313 30.300 -0.044 0.000 1.211 73 R HN 0.693 nan 8.270 nan 0.000 0.456 74 D N 1.341 121.724 120.400 -0.029 0.000 2.252 74 D HA 0.537 5.177 4.640 -0.001 0.000 0.245 74 D C -0.848 175.424 176.300 -0.046 0.000 1.009 74 D CA -0.282 53.708 54.000 -0.017 0.000 0.870 74 D CB 1.783 42.575 40.800 -0.013 0.000 1.251 74 D HN 0.219 nan 8.370 nan 0.000 0.460 75 I N 0.854 121.412 120.570 -0.019 0.000 2.571 75 I HA 0.226 4.395 4.170 -0.001 0.000 0.289 75 I C -0.640 175.507 176.117 0.050 0.000 1.115 75 I CA -0.314 60.937 61.300 -0.082 0.000 1.045 75 I CB 2.063 39.909 38.000 -0.258 0.000 1.238 75 I HN 0.072 nan 8.210 nan 0.000 0.424 76 S N 5.085 120.811 115.700 0.043 0.000 2.454 76 S HA 0.826 5.296 4.470 -0.001 0.000 0.306 76 S C -0.430 174.264 174.600 0.156 0.000 1.100 76 S CA -0.735 57.514 58.200 0.082 0.000 1.087 76 S CB 1.691 64.914 63.200 0.039 0.000 1.019 76 S HN 0.446 nan 8.310 nan 0.000 0.480 77 V N 1.346 121.369 119.914 0.180 0.000 2.823 77 V HA 0.633 4.753 4.120 -0.001 0.000 0.312 77 V C -0.659 175.509 176.094 0.123 0.000 1.072 77 V CA -1.124 61.295 62.300 0.199 0.000 0.937 77 V CB 1.309 33.298 31.823 0.276 0.000 1.013 77 V HN 0.760 nan 8.190 nan 0.000 0.430 78 L N 3.230 124.510 121.223 0.096 0.000 2.305 78 L HA 0.746 5.086 4.340 -0.001 0.000 0.281 78 L C 0.979 177.887 176.870 0.063 0.000 1.085 78 L CA 0.556 55.434 54.840 0.062 0.000 0.813 78 L CB 1.174 43.261 42.059 0.046 0.000 1.157 78 L HN 1.070 nan 8.230 nan 0.000 0.436 79 G N 1.572 110.402 108.800 0.050 0.000 3.211 79 G HA2 0.205 4.165 3.960 -0.001 0.000 0.167 79 G HA3 0.205 4.165 3.960 -0.001 0.000 0.167 79 G C 0.427 175.346 174.900 0.032 0.000 1.212 79 G CA -0.340 44.790 45.100 0.049 0.000 0.928 79 G HN 0.589 nan 8.290 nan 0.000 0.607 80 K N -0.361 120.056 120.400 0.028 0.000 2.097 80 K HA 0.028 4.347 4.320 -0.001 0.000 0.205 80 K C 1.768 178.377 176.600 0.015 0.000 1.050 80 K CA 1.218 57.517 56.287 0.020 0.000 0.938 80 K CB -0.102 32.410 32.500 0.019 0.000 0.718 80 K HN 0.316 nan 8.250 nan 0.000 0.442 81 K N -1.568 118.840 120.400 0.012 0.000 2.402 81 K HA 0.209 4.529 4.320 -0.001 0.000 0.203 81 K C 0.447 177.050 176.600 0.004 0.000 1.077 81 K CA 0.145 56.436 56.287 0.007 0.000 1.051 81 K CB 1.852 34.354 32.500 0.004 0.000 0.907 81 K HN 0.231 nan 8.250 nan 0.000 0.554 82 G N 0.438 109.241 108.800 0.006 0.000 2.441 82 G HA2 0.192 4.151 3.960 -0.001 0.000 0.225 82 G HA3 0.192 4.151 3.960 -0.001 0.000 0.225 82 G C -1.678 173.224 174.900 0.004 0.000 1.200 82 G CA -0.694 44.407 45.100 0.002 0.000 0.947 82 G HN -0.140 nan 8.290 nan 0.000 0.484 83 V N 0.758 120.667 119.914 -0.008 0.000 2.532 83 V HA 0.715 4.834 4.120 -0.001 0.000 0.295 83 V C -0.097 175.963 176.094 -0.056 0.000 1.041 83 V CA -0.292 62.000 62.300 -0.013 0.000 0.926 83 V CB 1.573 33.389 31.823 -0.010 0.000 0.992 83 V HN 0.741 nan 8.190 nan 0.000 0.457 84 T N 2.746 117.252 114.554 -0.079 0.000 2.809 84 T HA 0.435 4.784 4.350 -0.001 0.000 0.284 84 T C -0.220 174.314 174.700 -0.277 0.000 0.992 84 T CA -0.314 61.644 62.100 -0.237 0.000 0.957 84 T CB 1.335 70.018 68.868 -0.307 0.000 0.942 84 T HN 0.691 nan 8.240 nan 0.000 0.439 85 T N 3.898 118.258 114.554 -0.324 0.000 2.779 85 T HA 0.617 4.966 4.350 -0.001 0.000 0.280 85 T C -0.712 173.788 174.700 -0.333 0.000 0.987 85 T CA -0.375 61.603 62.100 -0.204 0.000 0.966 85 T CB 0.275 69.083 68.868 -0.101 0.000 0.933 85 T HN 0.310 nan 8.240 nan 0.000 0.442 86 F N 1.866 121.798 119.950 -0.031 0.000 2.458 86 F HA 0.648 5.174 4.527 -0.001 0.000 0.330 86 F C 0.694 176.468 175.800 -0.044 0.000 1.082 86 F CA -1.144 56.837 58.000 -0.032 0.000 0.995 86 F CB 1.499 40.479 39.000 -0.033 0.000 1.170 86 F HN 0.239 nan 8.300 nan 0.000 0.478 87 R N 2.929 123.525 120.500 0.159 0.000 2.534 87 R HA 0.701 5.040 4.340 -0.001 0.000 0.301 87 R C -1.764 174.574 176.300 0.063 0.000 0.961 87 R CA -0.499 55.644 56.100 0.073 0.000 0.871 87 R CB 1.133 31.453 30.300 0.034 0.000 1.170 87 R HN 0.756 nan 8.270 nan 0.000 0.446 88 I N 4.816 125.404 120.570 0.029 0.000 2.382 88 I HA 0.306 4.475 4.170 -0.001 0.000 0.285 88 I C -0.622 175.498 176.117 0.005 0.000 1.007 88 I CA -0.369 60.939 61.300 0.012 0.000 1.142 88 I CB 1.596 39.590 38.000 -0.010 0.000 1.289 88 I HN 0.687 nan 8.210 nan 0.000 0.453 89 E N 4.753 124.957 120.200 0.008 0.000 2.372 89 E HA 0.371 4.721 4.350 -0.001 0.000 0.279 89 E C -0.826 175.777 176.600 0.005 0.000 0.946 89 E CA -0.952 55.450 56.400 0.004 0.000 0.769 89 E CB 1.295 30.997 29.700 0.004 0.000 1.230 89 E HN 0.585 nan 8.360 nan 0.000 0.442 90 N N 1.432 120.133 118.700 0.003 0.000 2.705 90 N HA -0.229 4.511 4.740 -0.001 0.000 0.255 90 N C 0.699 176.212 175.510 0.005 0.000 1.008 90 N CA 0.967 54.019 53.050 0.004 0.000 0.742 90 N CB -1.099 37.391 38.487 0.005 0.000 0.906 90 N HN 1.055 nan 8.380 nan 0.000 0.541 91 G N -0.563 108.239 108.800 0.004 0.000 2.187 91 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.261 91 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.261 91 G C -0.096 174.808 174.900 0.007 0.000 1.000 91 G CA 1.162 46.264 45.100 0.005 0.000 0.718 91 G HN 0.847 nan 8.290 nan 0.000 0.519 92 E N -1.567 118.638 120.200 0.009 0.000 2.416 92 E HA 0.755 5.104 4.350 -0.001 0.000 0.273 92 E C -1.007 175.605 176.600 0.020 0.000 0.935 92 E CA -1.272 55.137 56.400 0.014 0.000 0.784 92 E CB 2.478 32.189 29.700 0.017 0.000 1.301 92 E HN 0.275 nan 8.360 nan 0.000 0.454 93 V N 0.999 120.930 119.914 0.029 0.000 2.680 93 V HA 0.557 4.677 4.120 -0.001 0.000 0.309 93 V C -0.457 175.686 176.094 0.082 0.000 1.052 93 V CA -0.671 61.660 62.300 0.051 0.000 0.908 93 V CB 1.455 33.297 31.823 0.031 0.000 1.001 93 V HN 0.838 nan 8.190 nan 0.000 0.431 94 K N 2.071 122.541 120.400 0.117 0.000 2.533 94 K HA 0.826 5.145 4.320 -0.001 0.000 0.284 94 K C -1.899 174.782 176.600 0.136 0.000 1.025 94 K CA -0.955 55.400 56.287 0.112 0.000 0.900 94 K CB 2.194 34.727 32.500 0.055 0.000 1.519 94 K HN 0.203 nan 8.250 nan 0.000 0.432 95 V N 2.127 122.071 119.914 0.050 0.000 2.383 95 V HA 0.116 4.235 4.120 -0.001 0.000 0.275 95 V C 0.546 176.583 176.094 -0.095 0.000 1.036 95 V CA -0.498 61.738 62.300 -0.106 0.000 0.889 95 V CB 1.338 33.056 31.823 -0.176 0.000 0.985 95 V HN 0.726 nan 8.190 nan 0.000 0.459 96 V N 3.634 123.478 119.914 -0.118 0.000 3.307 96 V HA 0.233 4.353 4.120 -0.001 0.000 0.253 96 V C 0.609 176.647 176.094 -0.094 0.000 1.149 96 V CA 0.791 63.044 62.300 -0.078 0.000 1.112 96 V CB 0.040 31.831 31.823 -0.052 0.000 0.777 96 V HN 0.947 nan 8.190 nan 0.000 0.464 97 E N -1.317 118.798 120.200 -0.143 0.000 2.378 97 E HA 0.515 4.864 4.350 -0.001 0.000 0.283 97 E C -1.132 175.372 176.600 -0.161 0.000 0.979 97 E CA -0.033 56.295 56.400 -0.119 0.000 0.795 97 E CB 2.222 31.870 29.700 -0.086 0.000 1.221 97 E HN 0.060 nan 8.360 nan 0.000 0.428 98 S N 1.197 116.825 115.700 -0.120 0.000 2.843 98 S HA 0.574 5.044 4.470 -0.001 0.000 0.301 98 S C -0.928 173.631 174.600 -0.069 0.000 1.206 98 S CA -0.087 58.042 58.200 -0.117 0.000 0.875 98 S CB 0.962 64.083 63.200 -0.131 0.000 1.248 98 S HN 0.631 nan 8.310 nan 0.000 0.555 99 V N 1.064 120.946 119.914 -0.052 0.000 3.133 99 V HA 0.538 4.657 4.120 -0.001 0.000 0.305 99 V C 0.166 176.243 176.094 -0.028 0.000 1.084 99 V CA -0.338 61.942 62.300 -0.033 0.000 1.089 99 V CB 0.205 32.015 31.823 -0.021 0.000 1.073 99 V HN 0.974 nan 8.190 nan 0.000 0.477 100 E N 1.808 121.996 120.200 -0.020 0.000 2.415 100 E HA 0.434 4.783 4.350 -0.001 0.000 0.263 100 E C 0.918 177.510 176.600 -0.013 0.000 0.995 100 E CA 0.147 56.538 56.400 -0.016 0.000 0.915 100 E CB 0.243 29.936 29.700 -0.012 0.000 0.951 100 E HN 1.735 nan 8.360 nan 0.000 0.449 101 G N 3.328 112.120 108.800 -0.013 0.000 2.284 101 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.216 101 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.216 101 G C -0.200 174.694 174.900 -0.010 0.000 1.009 101 G CA -0.014 45.080 45.100 -0.009 0.000 0.625 101 G HN 0.644 nan 8.290 nan 0.000 0.501 102 D N 2.083 122.473 120.400 -0.016 0.000 2.359 102 D HA 0.416 5.056 4.640 -0.001 0.000 0.250 102 D C 1.916 178.204 176.300 -0.020 0.000 1.264 102 D CA 0.840 54.829 54.000 -0.018 0.000 0.911 102 D CB 0.990 41.770 40.800 -0.032 0.000 1.056 102 D HN 0.425 nan 8.370 nan 0.000 0.499 103 T N -1.458 113.090 114.554 -0.010 0.000 3.160 103 T HA -0.116 4.234 4.350 -0.001 0.000 0.257 103 T C 2.145 176.841 174.700 -0.007 0.000 1.147 103 T CA 0.154 62.249 62.100 -0.008 0.000 1.064 103 T CB -0.716 68.151 68.868 -0.002 0.000 0.949 103 T HN 0.573 nan 8.240 nan 0.000 0.526 104 c N -0.163 118.432 118.600 -0.008 0.000 2.409 104 c HA 0.070 4.640 4.570 -0.001 0.000 0.284 104 c C 2.452 176.533 174.090 -0.015 0.000 1.354 104 c CA -0.033 56.296 56.329 -0.000 0.000 1.787 104 c CB -1.932 40.583 42.510 0.007 0.000 1.900 104 c HN 0.378 nan 8.230 nan 0.000 0.520 105 V N 2.662 122.555 119.914 -0.035 0.000 2.720 105 V HA -0.135 3.985 4.120 -0.001 0.000 0.256 105 V C 1.907 177.990 176.094 -0.019 0.000 1.082 105 V CA 2.237 64.512 62.300 -0.042 0.000 1.101 105 V CB -0.692 31.101 31.823 -0.049 0.000 0.693 105 V HN 0.642 nan 8.190 nan 0.000 0.479 106 N N 0.604 119.298 118.700 -0.010 0.000 2.336 106 N HA 0.196 4.936 4.740 -0.001 0.000 0.189 106 N C 0.592 176.106 175.510 0.006 0.000 1.113 106 N CA 0.718 53.767 53.050 -0.002 0.000 0.858 106 N CB 0.059 38.545 38.487 -0.002 0.000 0.970 106 N HN 0.512 nan 8.380 nan 0.000 0.471 107 A N 2.195 125.022 122.820 0.012 0.000 2.477 107 A HA 0.339 4.659 4.320 -0.001 0.000 0.246 107 A C -2.013 175.586 177.584 0.024 0.000 1.078 107 A CA -0.728 51.322 52.037 0.022 0.000 0.770 107 A CB -0.178 18.843 19.000 0.035 0.000 1.011 107 A HN -0.008 nan 8.150 nan 0.000 0.494 108 P HA 0.273 nan 4.420 nan 0.000 0.272 108 P C -2.451 174.867 177.300 0.029 0.000 1.223 108 P CA -0.770 62.343 63.100 0.022 0.000 0.784 108 P CB -0.125 31.586 31.700 0.018 0.000 0.923 109 P HA 0.076 nan 4.420 nan 0.000 0.265 109 P C -0.408 176.910 177.300 0.029 0.000 1.193 109 P CA 0.339 63.459 63.100 0.032 0.000 0.765 109 P CB 0.096 31.811 31.700 0.025 0.000 0.823 110 I N -0.694 119.895 120.570 0.033 0.000 2.607 110 I HA 0.638 4.808 4.170 -0.001 0.000 0.305 110 I C 0.314 176.442 176.117 0.019 0.000 0.995 110 I CA -0.618 60.697 61.300 0.025 0.000 1.148 110 I CB 2.275 40.291 38.000 0.025 0.000 1.323 110 I HN 0.286 nan 8.210 nan 0.000 0.461 111 S N 1.321 117.030 115.700 0.015 0.000 2.874 111 S HA 0.346 4.816 4.470 -0.001 0.000 0.257 111 S C -0.168 174.439 174.600 0.012 0.000 0.975 111 S CA -0.680 57.527 58.200 0.012 0.000 1.326 111 S CB -0.254 62.954 63.200 0.013 0.000 1.215 111 S HN 0.751 nan 8.310 nan 0.000 0.679 112 K N 1.931 122.339 120.400 0.013 0.000 2.324 112 K HA 0.578 4.898 4.320 -0.001 0.000 0.253 112 K C -3.231 173.377 176.600 0.012 0.000 0.932 112 K CA -2.389 53.907 56.287 0.015 0.000 0.799 112 K CB 1.563 34.074 32.500 0.017 0.000 1.154 112 K HN -0.052 nan 8.250 nan 0.000 0.425 113 P HA -0.134 nan 4.420 nan 0.000 0.263 113 P C 0.690 177.997 177.300 0.012 0.000 1.175 113 P CA 1.319 64.426 63.100 0.012 0.000 0.761 113 P CB 0.475 32.185 31.700 0.018 0.000 0.794 114 G N 1.543 110.348 108.800 0.008 0.000 2.284 114 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.230 114 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.230 114 G C 0.224 175.129 174.900 0.009 0.000 1.021 114 G CA -0.322 44.783 45.100 0.009 0.000 0.619 114 G HN 0.569 nan 8.290 nan 0.000 0.510 115 Q N 0.744 120.550 119.800 0.009 0.000 2.443 115 Q HA 0.554 4.894 4.340 -0.001 0.000 0.232 115 Q C 0.317 176.322 176.000 0.009 0.000 1.026 115 Q CA 0.698 56.508 55.803 0.012 0.000 0.924 115 Q CB 0.707 29.453 28.738 0.015 0.000 1.256 115 Q HN 0.737 nan 8.270 nan 0.000 0.519 116 K N -0.908 119.502 120.400 0.017 0.000 2.639 116 K HA 0.484 4.804 4.320 -0.001 0.000 0.279 116 K C -1.739 174.886 176.600 0.042 0.000 0.976 116 K CA -0.675 55.623 56.287 0.019 0.000 0.861 116 K CB 0.723 33.229 32.500 0.010 0.000 1.436 116 K HN 0.444 nan 8.250 nan 0.000 0.400 117 I N 1.782 122.394 120.570 0.070 0.000 2.406 117 I HA 0.316 4.486 4.170 -0.001 0.000 0.290 117 I C -0.766 175.431 176.117 0.133 0.000 0.999 117 I CA -0.674 60.691 61.300 0.108 0.000 1.124 117 I CB 2.375 40.472 38.000 0.162 0.000 1.289 117 I HN 0.625 nan 8.210 nan 0.000 0.441 118 T N 4.691 119.304 114.554 0.099 0.000 2.823 118 T HA 0.306 4.656 4.350 -0.001 0.000 0.279 118 T C -0.670 174.082 174.700 0.087 0.000 0.998 118 T CA -0.328 61.831 62.100 0.098 0.000 0.994 118 T CB 0.947 69.852 68.868 0.062 0.000 0.960 118 T HN 0.507 nan 8.240 nan 0.000 0.448 119 c N 4.600 123.258 118.600 0.097 0.000 2.206 119 c HA 0.280 4.849 4.570 -0.001 0.000 0.324 119 c C 1.860 175.976 174.090 0.043 0.000 1.120 119 c CA -0.910 55.451 56.329 0.053 0.000 1.546 119 c CB -0.734 41.794 42.510 0.029 0.000 2.023 119 c HN 0.959 nan 8.230 nan 0.000 0.448 120 K N 1.151 121.569 120.400 0.030 0.000 2.063 120 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 120 K C 1.613 178.225 176.600 0.020 0.000 1.048 120 K CA 1.395 57.697 56.287 0.025 0.000 0.928 120 K CB 0.194 32.705 32.500 0.019 0.000 0.713 120 K HN 0.616 nan 8.250 nan 0.000 0.442 121 E N 0.928 121.136 120.200 0.013 0.000 2.047 121 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 121 E C 1.665 178.272 176.600 0.011 0.000 0.987 121 E CA 1.103 57.508 56.400 0.008 0.000 0.799 121 E CB -0.302 29.398 29.700 0.000 0.000 0.752 121 E HN 0.218 nan 8.360 nan 0.000 0.449 122 N N 0.549 119.256 118.700 0.012 0.000 2.422 122 N HA -0.044 4.695 4.740 -0.001 0.000 0.181 122 N C -0.514 175.018 175.510 0.036 0.000 1.080 122 N CA 0.219 53.280 53.050 0.018 0.000 0.893 122 N CB 0.126 38.617 38.487 0.006 0.000 0.973 122 N HN -0.019 nan 8.380 nan 0.000 0.456 123 K N -0.235 120.191 120.400 0.043 0.000 3.162 123 K HA -0.139 4.181 4.320 -0.001 0.000 0.268 123 K C -0.817 175.830 176.600 0.079 0.000 1.062 123 K CA 0.923 57.241 56.287 0.052 0.000 0.769 123 K CB -2.377 30.146 32.500 0.039 0.000 1.274 123 K HN 0.472 nan 8.250 nan 0.000 0.478 124 T N -1.649 112.975 114.554 0.116 0.000 2.916 124 T HA 0.718 5.067 4.350 -0.001 0.000 0.292 124 T C -0.624 174.229 174.700 0.255 0.000 1.064 124 T CA -0.837 61.383 62.100 0.200 0.000 1.011 124 T CB 2.810 71.844 68.868 0.276 0.000 1.152 124 T HN 0.323 nan 8.240 nan 0.000 0.510 125 E N -0.179 120.175 120.200 0.256 0.000 2.401 125 E HA 0.626 4.976 4.350 -0.001 0.000 0.280 125 E C -1.851 174.656 176.600 -0.155 0.000 1.039 125 E CA -1.657 54.834 56.400 0.152 0.000 0.814 125 E CB 1.363 31.106 29.700 0.071 0.000 1.275 125 E HN 0.971 nan 8.360 nan 0.000 0.448 126 A N 1.681 124.377 122.820 -0.207 0.000 2.374 126 A HA 0.711 5.030 4.320 -0.001 0.000 0.305 126 A C -1.210 176.290 177.584 -0.139 0.000 1.053 126 A CA -0.756 51.052 52.037 -0.381 0.000 0.726 126 A CB 1.798 20.422 19.000 -0.628 0.000 1.229 126 A HN 0.540 nan 8.150 nan 0.000 0.431 127 K N 3.142 123.472 120.400 -0.116 0.000 2.482 127 K HA 0.633 4.952 4.320 -0.001 0.000 0.251 127 K C -1.405 175.166 176.600 -0.049 0.000 0.936 127 K CA -0.575 55.679 56.287 -0.055 0.000 0.791 127 K CB 1.313 33.791 32.500 -0.037 0.000 1.213 127 K HN 0.702 nan 8.250 nan 0.000 0.428 128 I N 4.941 125.494 120.570 -0.028 0.000 2.428 128 I HA 0.277 4.447 4.170 -0.001 0.000 0.289 128 I C 0.220 176.330 176.117 -0.011 0.000 1.019 128 I CA -0.703 60.585 61.300 -0.020 0.000 1.351 128 I CB 1.316 39.310 38.000 -0.010 0.000 1.412 128 I HN 0.457 nan 8.210 nan 0.000 0.513 129 V N 4.535 124.444 119.914 -0.009 0.000 3.182 129 V HA 0.589 4.709 4.120 -0.001 0.000 0.308 129 V C -0.978 175.118 176.094 0.003 0.000 1.240 129 V CA -1.022 61.276 62.300 -0.003 0.000 1.063 129 V CB 2.232 34.050 31.823 -0.007 0.000 1.076 129 V HN 0.523 nan 8.190 nan 0.000 0.446 130 L N 0.902 122.130 121.223 0.007 0.000 2.317 130 L HA 0.539 4.879 4.340 -0.001 0.000 0.281 130 L C 0.638 177.514 176.870 0.011 0.000 1.024 130 L CA -0.331 54.517 54.840 0.014 0.000 0.810 130 L CB 1.583 43.656 42.059 0.023 0.000 1.240 130 L HN 0.850 nan 8.230 nan 0.000 0.427 131 D N 1.328 121.735 120.400 0.011 0.000 2.214 131 D HA -0.032 4.607 4.640 -0.001 0.000 0.217 131 D C 0.021 176.328 176.300 0.012 0.000 0.973 131 D CA 0.830 54.834 54.000 0.007 0.000 0.880 131 D CB 0.214 41.014 40.800 0.001 0.000 1.031 131 D HN 0.656 nan 8.370 nan 0.000 0.468 132 N N -0.832 117.882 118.700 0.023 0.000 2.688 132 N HA -0.128 4.612 4.740 -0.001 0.000 0.261 132 N C -0.324 175.200 175.510 0.024 0.000 1.116 132 N CA 0.212 53.285 53.050 0.040 0.000 0.689 132 N CB -0.070 38.442 38.487 0.042 0.000 0.882 132 N HN 0.105 nan 8.380 nan 0.000 0.554 133 K N -0.391 120.009 120.400 0.000 0.000 2.538 133 K HA 0.253 4.573 4.320 -0.001 0.000 0.215 133 K C 1.290 177.844 176.600 -0.076 0.000 1.345 133 K CA 0.013 56.285 56.287 -0.025 0.000 0.985 133 K CB 0.591 33.071 32.500 -0.032 0.000 1.116 133 K HN 0.201 nan 8.250 nan 0.000 0.582 134 I N 0.135 120.632 120.570 -0.122 0.000 2.270 134 I HA 0.008 4.178 4.170 -0.001 0.000 0.239 134 I C 0.714 176.554 176.117 -0.462 0.000 1.080 134 I CA 1.160 62.256 61.300 -0.339 0.000 1.383 134 I CB -0.596 37.160 38.000 -0.406 0.000 1.097 134 I HN -0.132 nan 8.210 nan 0.000 0.420 135 F N 3.329 123.306 119.950 0.045 0.000 2.530 135 F HA 0.383 4.909 4.527 -0.001 0.000 0.318 135 F C -2.099 173.816 175.800 0.191 0.000 1.356 135 F CA -2.996 55.062 58.000 0.096 0.000 1.135 135 F CB -0.466 38.556 39.000 0.037 0.000 1.315 135 F HN -0.031 nan 8.300 nan 0.000 0.549 136 P HA 0.160 nan 4.420 nan 0.000 0.267 136 P C 0.867 178.297 177.300 0.216 0.000 1.200 136 P CA 0.830 64.043 63.100 0.188 0.000 0.772 136 P CB 1.279 33.039 31.700 0.100 0.000 0.855 137 G N 0.525 109.388 108.800 0.105 0.000 2.141 137 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.231 137 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.231 137 G C -0.592 174.124 174.900 -0.307 0.000 0.984 137 G CA -0.193 44.865 45.100 -0.071 0.000 0.660 137 G HN 0.529 nan 8.290 nan 0.000 0.525 138 Y N -0.368 120.006 120.300 0.123 0.000 2.534 138 Y HA 0.696 5.246 4.550 -0.001 0.000 0.345 138 Y C 0.376 176.331 175.900 0.093 0.000 1.031 138 Y CA -0.800 57.362 58.100 0.103 0.000 1.022 138 Y CB 1.756 40.259 38.460 0.071 0.000 1.292 138 Y HN 0.472 nan 8.280 nan 0.000 0.459 139 I N 0.544 121.278 120.570 0.273 0.000 2.865 139 I HA 0.737 4.907 4.170 -0.001 0.000 0.302 139 I C -1.869 174.379 176.117 0.218 0.000 1.140 139 I CA -1.097 60.323 61.300 0.200 0.000 1.021 139 I CB 2.419 40.506 38.000 0.144 0.000 1.233 139 I HN 0.445 nan 8.210 nan 0.000 0.427 140 L N 5.562 126.913 121.223 0.213 0.000 2.334 140 L HA 0.684 5.024 4.340 -0.001 0.000 0.276 140 L C -0.400 176.686 176.870 0.361 0.000 1.014 140 L CA -0.913 54.101 54.840 0.289 0.000 0.815 140 L CB 1.934 44.142 42.059 0.248 0.000 1.268 140 L HN 0.652 nan 8.230 nan 0.000 0.428 141 I N -0.519 120.265 120.570 0.358 0.000 2.730 141 I HA 0.555 4.725 4.170 -0.001 0.000 0.298 141 I C -1.019 175.043 176.117 -0.092 0.000 1.089 141 I CA -0.849 60.548 61.300 0.162 0.000 1.041 141 I CB 2.297 40.374 38.000 0.127 0.000 1.235 141 I HN 0.540 nan 8.210 nan 0.000 0.423 142 K N 4.513 124.602 120.400 -0.518 0.000 2.339 142 K HA 0.849 5.169 4.320 -0.001 0.000 0.264 142 K C -1.182 175.219 176.600 -0.331 0.000 0.986 142 K CA -0.318 55.438 56.287 -0.885 0.000 0.866 142 K CB 1.565 33.136 32.500 -1.548 0.000 1.103 142 K HN 0.971 nan 8.250 nan 0.000 0.441 143 A N 2.767 125.527 122.820 -0.100 0.000 2.588 143 A HA 0.292 4.612 4.320 -0.001 0.000 0.290 143 A C -1.912 175.767 177.584 0.158 0.000 1.136 143 A CA -0.769 51.294 52.037 0.043 0.000 0.681 143 A CB 0.930 19.971 19.000 0.069 0.000 1.282 143 A HN 0.861 nan 8.150 nan 0.000 0.421 144 H N 0.613 119.705 119.070 0.037 0.000 2.741 144 H HA 0.597 5.152 4.556 -0.001 0.000 0.282 144 H C -0.296 175.034 175.328 0.004 0.000 1.122 144 H CA -0.301 55.770 56.048 0.039 0.000 1.293 144 H CB 0.400 30.164 29.762 0.003 0.000 1.415 144 H HN 0.595 nan 8.280 nan 0.000 0.472 145 M N 5.523 124.900 119.600 -0.372 0.000 2.184 145 M HA 0.190 4.669 4.480 -0.001 0.000 0.351 145 M C -1.085 174.970 176.300 -0.408 0.000 1.395 145 M CA -0.010 55.042 55.300 -0.412 0.000 1.117 145 M CB -0.151 32.078 32.600 -0.618 0.000 1.708 145 M HN 0.874 nan 8.290 nan 0.000 0.468 146 N N 2.057 120.616 118.700 -0.236 0.000 2.902 146 N HA 0.413 5.153 4.740 -0.001 0.000 0.268 146 N C -0.375 175.080 175.510 -0.092 0.000 1.450 146 N CA -0.746 52.221 53.050 -0.139 0.000 0.819 146 N CB 0.299 38.765 38.487 -0.034 0.000 1.540 146 N HN 0.464 nan 8.380 nan 0.000 0.545 147 D N 0.203 120.569 120.400 -0.057 0.000 2.133 147 D HA -0.191 4.449 4.640 -0.001 0.000 0.195 147 D C 1.291 177.568 176.300 -0.038 0.000 0.997 147 D CA 1.623 55.596 54.000 -0.045 0.000 0.840 147 D CB 0.069 40.853 40.800 -0.028 0.000 0.947 147 D HN 0.689 nan 8.370 nan 0.000 0.452 148 K N 0.363 120.748 120.400 -0.024 0.000 2.057 148 K HA -0.077 4.243 4.320 -0.001 0.000 0.207 148 K C 2.187 178.771 176.600 -0.026 0.000 1.049 148 K CA 0.604 56.880 56.287 -0.018 0.000 0.931 148 K CB -0.151 32.346 32.500 -0.005 0.000 0.714 148 K HN 0.069 nan 8.250 nan 0.000 0.440 149 L N 0.973 122.174 121.223 -0.035 0.000 2.056 149 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 149 L C 2.247 179.080 176.870 -0.062 0.000 1.078 149 L CA 0.990 55.804 54.840 -0.044 0.000 0.749 149 L CB -0.346 41.680 42.059 -0.056 0.000 0.901 149 L HN 0.318 nan 8.230 nan 0.000 0.433 150 L N -0.278 120.895 121.223 -0.083 0.000 2.042 150 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 150 L C 2.435 179.276 176.870 -0.049 0.000 1.076 150 L CA 1.808 56.597 54.840 -0.084 0.000 0.749 150 L CB -0.496 41.505 42.059 -0.096 0.000 0.893 150 L HN 0.211 nan 8.230 nan 0.000 0.432 151 M N -0.853 118.723 119.600 -0.039 0.000 2.156 151 M HA -0.043 4.437 4.480 -0.001 0.000 0.264 151 M C 2.386 178.671 176.300 -0.024 0.000 1.067 151 M CA 1.650 56.934 55.300 -0.027 0.000 1.131 151 M CB -1.331 31.255 32.600 -0.022 0.000 1.368 151 M HN 0.433 nan 8.290 nan 0.000 0.416 152 A N 0.310 123.115 122.820 -0.025 0.000 1.908 152 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 152 A C 2.213 179.784 177.584 -0.022 0.000 1.181 152 A CA 1.469 53.493 52.037 -0.022 0.000 0.627 152 A CB -0.871 18.118 19.000 -0.019 0.000 0.818 152 A HN 0.467 nan 8.150 nan 0.000 0.445 153 I N -0.532 120.024 120.570 -0.023 0.000 2.142 153 I HA -0.274 3.895 4.170 -0.001 0.000 0.240 153 I C 2.491 178.599 176.117 -0.014 0.000 1.078 153 I CA 1.772 63.063 61.300 -0.016 0.000 1.343 153 I CB -0.443 37.546 38.000 -0.019 0.000 1.046 153 I HN 0.419 nan 8.210 nan 0.000 0.405 154 E N 0.485 120.678 120.200 -0.012 0.000 2.204 154 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 154 E C 1.457 178.044 176.600 -0.022 0.000 0.990 154 E CA 0.778 57.176 56.400 -0.004 0.000 0.821 154 E CB 0.103 29.805 29.700 0.003 0.000 0.750 154 E HN 0.285 nan 8.360 nan 0.000 0.477 155 K N 0.511 120.893 120.400 -0.029 0.000 2.387 155 K HA 0.105 4.425 4.320 -0.001 0.000 0.198 155 K C 0.100 176.667 176.600 -0.055 0.000 1.022 155 K CA 0.185 56.448 56.287 -0.040 0.000 1.128 155 K CB 0.697 33.178 32.500 -0.032 0.000 0.853 155 K HN -0.044 nan 8.250 nan 0.000 0.523 156 T N 4.595 119.116 114.554 -0.054 0.000 2.832 156 T HA 0.137 4.487 4.350 -0.001 0.000 0.296 156 T C -2.471 172.168 174.700 -0.102 0.000 0.968 156 T CA -1.202 60.862 62.100 -0.059 0.000 1.107 156 T CB 1.217 70.065 68.868 -0.032 0.000 0.916 156 T HN 0.078 nan 8.240 nan 0.000 0.517 157 P HA 0.053 nan 4.420 nan 0.000 0.267 157 P C 0.144 177.308 177.300 -0.227 0.000 1.205 157 P CA 0.195 63.142 63.100 -0.255 0.000 0.765 157 P CB 0.293 31.822 31.700 -0.285 0.000 0.828 158 H N -1.592 117.361 119.070 -0.195 0.000 3.433 158 H HA -0.096 4.459 4.556 -0.001 0.000 0.197 158 H C -0.340 174.788 175.328 -0.334 0.000 1.059 158 H CA 0.415 56.308 56.048 -0.258 0.000 1.185 158 H CB -2.019 27.654 29.762 -0.149 0.000 1.106 158 H HN 0.213 nan 8.280 nan 0.000 0.329 159 V N 1.534 121.320 119.914 -0.213 0.000 2.459 159 V HA 0.244 4.364 4.120 -0.001 0.000 0.295 159 V C 1.051 177.006 176.094 -0.233 0.000 1.029 159 V CA -0.391 61.807 62.300 -0.170 0.000 0.874 159 V CB 1.476 33.271 31.823 -0.047 0.000 0.985 159 V HN -0.025 nan 8.190 nan 0.000 0.438 160 F N 2.893 122.837 119.950 -0.010 0.000 2.104 160 F HA 0.324 4.851 4.527 -0.000 0.000 0.288 160 F C 1.299 177.091 175.800 -0.014 0.000 1.107 160 F CA 0.628 58.618 58.000 -0.017 0.000 1.208 160 F CB 0.119 39.100 39.000 -0.032 0.000 1.033 160 F HN 0.564 nan 8.300 nan 0.000 0.478 161 R N -1.586 119.043 120.500 0.214 0.000 3.012 161 R HA 0.294 4.633 4.340 -0.001 0.000 0.287 161 R C -3.482 172.881 176.300 0.105 0.000 0.990 161 R CA -1.690 54.478 56.100 0.113 0.000 0.839 161 R CB 0.470 30.827 30.300 0.095 0.000 1.317 161 R HN -0.247 nan 8.270 nan 0.000 0.518 162 P HA 0.123 nan 4.420 nan 0.000 0.274 162 P C -0.270 177.098 177.300 0.112 0.000 1.246 162 P CA -0.603 62.556 63.100 0.099 0.000 0.795 162 P CB 0.565 32.285 31.700 0.034 0.000 1.006 163 V N 2.872 122.881 119.914 0.159 0.000 2.655 163 V HA 0.066 4.186 4.120 -0.001 0.000 0.300 163 V C 0.601 176.753 176.094 0.097 0.000 1.044 163 V CA 1.019 63.402 62.300 0.139 0.000 1.095 163 V CB -0.575 31.342 31.823 0.158 0.000 0.952 163 V HN 0.451 nan 8.190 nan 0.000 0.485 164 M N 4.615 124.254 119.600 0.066 0.000 2.591 164 M HA 0.644 5.123 4.480 -0.001 0.000 0.306 164 M C -1.348 174.975 176.300 0.038 0.000 1.190 164 M CA -0.775 54.554 55.300 0.048 0.000 0.889 164 M CB 2.548 35.165 32.600 0.028 0.000 1.728 164 M HN 0.324 nan 8.290 nan 0.000 0.458 165 V N 0.741 120.676 119.914 0.034 0.000 2.577 165 V HA 0.569 4.689 4.120 -0.001 0.000 0.303 165 V C 0.552 176.658 176.094 0.019 0.000 1.042 165 V CA -0.290 62.026 62.300 0.026 0.000 0.872 165 V CB 1.689 33.529 31.823 0.028 0.000 0.998 165 V HN 1.114 nan 8.190 nan 0.000 0.423 166 G N 3.459 112.267 108.800 0.014 0.000 2.341 166 G HA2 0.048 4.008 3.960 -0.001 0.000 0.292 166 G HA3 0.048 4.008 3.960 -0.001 0.000 0.292 166 G C 1.195 176.100 174.900 0.007 0.000 1.021 166 G CA 0.833 45.939 45.100 0.010 0.000 0.905 166 G HN 2.436 nan 8.290 nan 0.000 0.508 167 G N -1.719 107.085 108.800 0.006 0.000 2.155 167 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.257 167 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.257 167 G C 0.274 175.172 174.900 -0.004 0.000 0.983 167 G CA 1.324 46.424 45.100 0.001 0.000 0.676 167 G HN 1.060 nan 8.290 nan 0.000 0.528 168 K N 0.113 120.515 120.400 0.003 0.000 2.316 168 K HA 0.487 4.807 4.320 -0.001 0.000 0.251 168 K C -2.799 173.807 176.600 0.010 0.000 0.934 168 K CA -2.368 53.916 56.287 -0.003 0.000 0.802 168 K CB 2.413 34.918 32.500 0.008 0.000 1.171 168 K HN -0.181 nan 8.250 nan 0.000 0.426 169 P HA -0.057 nan 4.420 nan 0.000 0.262 169 P C -0.835 176.547 177.300 0.137 0.000 1.182 169 P CA 0.108 63.208 63.100 -0.000 0.000 0.761 169 P CB 0.465 32.028 31.700 -0.227 0.000 0.795 170 V N 7.302 127.322 119.914 0.176 0.000 2.408 170 V HA 0.206 4.325 4.120 -0.001 0.000 0.267 170 V C -1.581 174.656 176.094 0.238 0.000 1.047 170 V CA -1.643 60.759 62.300 0.171 0.000 0.937 170 V CB 0.641 32.522 31.823 0.097 0.000 0.999 170 V HN 0.540 nan 8.190 nan 0.000 0.472 171 P HA 0.330 nan 4.420 nan 0.000 0.275 171 P C -0.651 176.616 177.300 -0.056 0.000 1.228 171 P CA -0.248 62.811 63.100 -0.067 0.000 0.786 171 P CB 1.319 32.968 31.700 -0.084 0.000 0.927 172 L N 1.573 122.741 121.223 -0.091 0.000 2.416 172 L HA 0.494 4.834 4.340 -0.001 0.000 0.263 172 L C 0.795 177.642 176.870 -0.038 0.000 1.065 172 L CA -1.131 53.677 54.840 -0.052 0.000 0.798 172 L CB 0.207 42.231 42.059 -0.058 0.000 1.267 172 L HN 0.182 nan 8.230 nan 0.000 0.467 173 K N 0.196 120.559 120.400 -0.062 0.000 2.211 173 K HA 0.116 4.435 4.320 -0.001 0.000 0.275 173 K C 0.479 177.032 176.600 -0.079 0.000 1.024 173 K CA -0.181 56.079 56.287 -0.045 0.000 0.887 173 K CB 1.462 33.932 32.500 -0.050 0.000 1.084 173 K HN 0.438 nan 8.250 nan 0.000 0.463 174 E N 2.273 122.473 120.200 -0.001 0.000 2.130 174 E HA -0.261 4.088 4.350 -0.001 0.000 0.196 174 E C 0.894 177.425 176.600 -0.115 0.000 0.998 174 E CA 1.639 58.025 56.400 -0.023 0.000 0.806 174 E CB 0.257 30.035 29.700 0.130 0.000 0.738 174 E HN 0.537 nan 8.360 nan 0.000 0.459 175 E N 0.098 120.253 120.200 -0.075 0.000 2.047 175 E HA -0.197 4.153 4.350 -0.001 0.000 0.191 175 E C 2.029 178.560 176.600 -0.115 0.000 0.987 175 E CA 1.182 57.536 56.400 -0.076 0.000 0.799 175 E CB -0.124 29.548 29.700 -0.046 0.000 0.752 175 E HN 0.219 nan 8.360 nan 0.000 0.449 176 E N 0.468 120.591 120.200 -0.128 0.000 2.106 176 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 176 E C 2.107 178.579 176.600 -0.214 0.000 0.984 176 E CA 0.472 56.787 56.400 -0.141 0.000 0.806 176 E CB -0.149 29.475 29.700 -0.127 0.000 0.750 176 E HN -0.021 nan 8.360 nan 0.000 0.458 177 V N 0.858 120.576 119.914 -0.327 0.000 2.237 177 V HA -0.286 3.833 4.120 -0.001 0.000 0.245 177 V C 2.394 178.243 176.094 -0.408 0.000 1.046 177 V CA 1.945 63.942 62.300 -0.504 0.000 1.007 177 V CB -0.566 30.666 31.823 -0.985 0.000 0.638 177 V HN 0.309 nan 8.190 nan 0.000 0.445 178 Q N 0.015 119.610 119.800 -0.342 0.000 2.096 178 Q HA -0.193 4.147 4.340 -0.001 0.000 0.204 178 Q C 2.175 178.095 176.000 -0.133 0.000 0.982 178 Q CA 1.636 57.316 55.803 -0.206 0.000 0.850 178 Q CB -0.769 27.894 28.738 -0.125 0.000 0.901 178 Q HN 0.642 nan 8.270 nan 0.000 0.422 179 N N 0.438 119.069 118.700 -0.115 0.000 2.058 179 N HA -0.085 4.654 4.740 -0.001 0.000 0.191 179 N C 2.051 177.525 175.510 -0.060 0.000 1.037 179 N CA 0.913 53.920 53.050 -0.071 0.000 0.848 179 N CB -0.350 38.102 38.487 -0.058 0.000 1.021 179 N HN 0.250 nan 8.380 nan 0.000 0.422 180 I N 1.189 121.714 120.570 -0.075 0.000 2.208 180 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 180 I C 2.116 178.225 176.117 -0.014 0.000 1.097 180 I CA 0.854 62.142 61.300 -0.021 0.000 1.363 180 I CB -0.165 37.814 38.000 -0.036 0.000 1.051 180 I HN 0.078 nan 8.210 nan 0.000 0.413 181 L N -0.016 121.160 121.223 -0.078 0.000 2.093 181 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 181 L C 2.357 179.209 176.870 -0.031 0.000 1.085 181 L CA 1.087 55.892 54.840 -0.057 0.000 0.755 181 L CB -0.751 41.240 42.059 -0.113 0.000 0.904 181 L HN 0.341 nan 8.230 nan 0.000 0.435 182 N N -0.024 118.651 118.700 -0.040 0.000 2.084 182 N HA -0.242 4.497 4.740 -0.001 0.000 0.190 182 N C 1.908 177.411 175.510 -0.013 0.000 1.030 182 N CA 1.392 54.428 53.050 -0.023 0.000 0.849 182 N CB -0.088 38.383 38.487 -0.027 0.000 1.012 182 N HN 0.252 nan 8.380 nan 0.000 0.423 183 Q N 1.193 120.986 119.800 -0.011 0.000 2.084 183 Q HA 0.024 4.364 4.340 -0.001 0.000 0.202 183 Q C 2.044 178.042 176.000 -0.003 0.000 0.978 183 Q CA 1.248 57.047 55.803 -0.006 0.000 0.844 183 Q CB -0.404 28.332 28.738 -0.002 0.000 0.898 183 Q HN 0.435 nan 8.270 nan 0.000 0.426 184 I N -0.229 120.345 120.570 0.006 0.000 2.252 184 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 184 I C 1.938 178.057 176.117 0.003 0.000 1.102 184 I CA 1.458 62.762 61.300 0.007 0.000 1.385 184 I CB -0.157 37.864 38.000 0.036 0.000 1.064 184 I HN 0.172 nan 8.210 nan 0.000 0.414 185 K N -0.234 120.169 120.400 0.005 0.000 2.334 185 K HA 0.116 4.436 4.320 -0.001 0.000 0.195 185 K C 1.757 178.358 176.600 0.002 0.000 1.045 185 K CA 0.287 56.577 56.287 0.005 0.000 1.004 185 K CB 0.420 32.925 32.500 0.009 0.000 0.837 185 K HN 0.123 nan 8.250 nan 0.000 0.510 186 R N 0.176 120.676 120.500 -0.001 0.000 2.394 186 R HA 0.140 4.480 4.340 -0.001 0.000 0.220 186 R C 0.848 177.146 176.300 -0.004 0.000 0.887 186 R CA 0.066 56.164 56.100 -0.002 0.000 1.034 186 R CB 0.092 30.390 30.300 -0.002 0.000 1.179 186 R HN 0.061 nan 8.270 nan 0.000 0.561 187 G N 1.450 110.247 108.800 -0.006 0.000 2.491 187 G HA2 0.214 4.174 3.960 -0.001 0.000 0.238 187 G HA3 0.214 4.174 3.960 -0.001 0.000 0.238 187 G C 0.084 174.980 174.900 -0.007 0.000 1.277 187 G CA -0.298 44.798 45.100 -0.007 0.000 0.851 187 G HN -0.087 nan 8.290 nan 0.000 0.573 188 V N 1.783 121.693 119.914 -0.006 0.000 2.614 188 V HA 0.186 4.306 4.120 -0.001 0.000 0.291 188 V C 0.724 176.814 176.094 -0.007 0.000 1.049 188 V CA -0.054 62.242 62.300 -0.006 0.000 1.038 188 V CB 1.377 33.197 31.823 -0.004 0.000 0.980 188 V HN 0.730 nan 8.190 nan 0.000 0.481 189 K N 6.170 126.566 120.400 -0.007 0.000 2.404 189 K HA 0.416 4.736 4.320 -0.001 0.000 0.257 189 K C -2.418 174.181 176.600 -0.003 0.000 1.026 189 K CA -1.598 54.685 56.287 -0.007 0.000 0.951 189 K CB 0.998 33.493 32.500 -0.008 0.000 1.203 189 K HN 0.467 nan 8.250 nan 0.000 0.446 190 P HA -0.134 nan 4.420 nan 0.000 0.265 190 P C 0.512 177.814 177.300 0.003 0.000 1.167 190 P CA 0.272 63.374 63.100 0.002 0.000 0.760 190 P CB 0.694 32.401 31.700 0.010 0.000 0.783 191 S N 2.182 117.881 115.700 -0.001 0.000 2.419 191 S HA -0.125 4.345 4.470 -0.001 0.000 0.233 191 S C 0.593 175.195 174.600 0.003 0.000 1.016 191 S CA 0.986 59.186 58.200 -0.001 0.000 0.974 191 S CB -0.534 62.662 63.200 -0.006 0.000 0.786 191 S HN 0.699 nan 8.310 nan 0.000 0.492 192 K N -0.843 119.559 120.400 0.002 0.000 2.607 192 K HA 0.576 4.896 4.320 -0.001 0.000 0.287 192 K C -1.401 175.210 176.600 0.017 0.000 0.996 192 K CA -1.100 55.191 56.287 0.007 0.000 0.876 192 K CB 1.203 33.700 32.500 -0.005 0.000 1.496 192 K HN -0.107 nan 8.250 nan 0.000 0.415 193 V N 1.715 121.652 119.914 0.038 0.000 2.740 193 V HA -0.033 4.087 4.120 -0.001 0.000 0.303 193 V C 1.651 177.746 176.094 0.003 0.000 1.054 193 V CA 0.150 62.504 62.300 0.089 0.000 1.106 193 V CB 0.980 32.883 31.823 0.133 0.000 0.957 193 V HN 0.966 nan 8.190 nan 0.000 0.486 194 E N 1.854 122.052 120.200 -0.002 0.000 2.106 194 E HA -0.061 4.289 4.350 -0.001 0.000 0.192 194 E C -0.237 175.891 176.600 -0.788 0.000 0.984 194 E CA 0.992 57.155 56.400 -0.395 0.000 0.806 194 E CB 0.207 29.630 29.700 -0.462 0.000 0.750 194 E HN 0.611 nan 8.360 nan 0.000 0.458 195 F N 0.560 120.376 119.950 -0.224 0.000 2.482 195 F HA 0.365 4.892 4.527 -0.000 0.000 0.331 195 F C -0.124 175.601 175.800 -0.126 0.000 1.115 195 F CA -0.795 57.053 58.000 -0.253 0.000 0.955 195 F CB 1.792 40.497 39.000 -0.492 0.000 1.136 195 F HN -0.253 nan 8.300 nan 0.000 0.452 196 E N 1.531 121.773 120.200 0.071 0.000 2.195 196 E HA 0.265 4.615 4.350 -0.001 0.000 0.271 196 E C -0.871 175.746 176.600 0.028 0.000 0.923 196 E CA -1.331 55.092 56.400 0.037 0.000 0.790 196 E CB 2.272 31.977 29.700 0.009 0.000 1.155 196 E HN 0.428 nan 8.360 nan 0.000 0.402 197 K N 0.563 120.969 120.400 0.010 0.000 2.524 197 K HA 0.005 4.324 4.320 -0.001 0.000 0.279 197 K C 0.770 177.368 176.600 -0.003 0.000 0.993 197 K CA 1.459 57.742 56.287 -0.007 0.000 1.030 197 K CB 0.010 32.506 32.500 -0.007 0.000 0.891 197 K HN 0.754 nan 8.250 nan 0.000 0.488 198 G N 2.965 111.759 108.800 -0.010 0.000 2.232 198 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.226 198 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.226 198 G C -0.498 174.401 174.900 -0.001 0.000 0.996 198 G CA 0.043 45.139 45.100 -0.006 0.000 0.626 198 G HN 0.717 nan 8.290 nan 0.000 0.509 199 D N 1.817 122.223 120.400 0.011 0.000 2.424 199 D HA 0.372 5.012 4.640 -0.001 0.000 0.244 199 D C 0.814 177.123 176.300 0.014 0.000 1.134 199 D CA 0.505 54.522 54.000 0.029 0.000 0.881 199 D CB 0.600 41.456 40.800 0.093 0.000 1.191 199 D HN 0.509 nan 8.370 nan 0.000 0.445 200 Q N 0.581 120.390 119.800 0.015 0.000 2.261 200 Q HA 0.500 4.840 4.340 -0.001 0.000 0.252 200 Q C -0.116 175.893 176.000 0.015 0.000 0.915 200 Q CA -0.696 55.110 55.803 0.005 0.000 0.915 200 Q CB 1.809 30.549 28.738 0.004 0.000 1.204 200 Q HN 0.355 nan 8.270 nan 0.000 0.421 201 V N -0.583 119.327 119.914 -0.007 0.000 3.160 201 V HA 0.724 4.843 4.120 -0.001 0.000 0.310 201 V C -1.067 175.025 176.094 -0.004 0.000 1.181 201 V CA -1.273 61.023 62.300 -0.007 0.000 1.047 201 V CB 2.301 34.076 31.823 -0.079 0.000 1.068 201 V HN 0.805 nan 8.190 nan 0.000 0.441 202 R N 0.535 121.039 120.500 0.007 0.000 2.621 202 R HA 0.773 5.113 4.340 -0.001 0.000 0.292 202 R C -1.612 174.706 176.300 0.029 0.000 0.969 202 R CA -0.586 55.530 56.100 0.025 0.000 0.887 202 R CB 2.306 32.621 30.300 0.025 0.000 1.180 202 R HN 0.768 nan 8.270 nan 0.000 0.450 203 V N 6.478 126.432 119.914 0.067 0.000 2.530 203 V HA 0.153 4.272 4.120 -0.001 0.000 0.282 203 V C 1.143 177.285 176.094 0.080 0.000 1.048 203 V CA -0.057 62.292 62.300 0.082 0.000 0.997 203 V CB 1.169 33.092 31.823 0.166 0.000 0.987 203 V HN 0.773 nan 8.190 nan 0.000 0.477 204 I N 0.362 120.969 120.570 0.063 0.000 3.947 204 I HA 0.613 4.782 4.170 -0.001 0.000 0.327 204 I C 0.180 176.331 176.117 0.055 0.000 1.519 204 I CA 0.170 61.503 61.300 0.055 0.000 1.122 204 I CB 0.468 38.495 38.000 0.046 0.000 1.146 204 I HN 0.618 nan 8.210 nan 0.000 0.442 205 E N 1.535 121.776 120.200 0.068 0.000 2.478 205 E HA 0.489 4.839 4.350 -0.001 0.000 0.293 205 E C -0.452 176.192 176.600 0.072 0.000 1.011 205 E CA 0.402 56.838 56.400 0.060 0.000 0.834 205 E CB 2.130 31.862 29.700 0.053 0.000 1.226 205 E HN 0.500 nan 8.360 nan 0.000 0.419 206 G N 4.336 113.167 108.800 0.050 0.000 2.566 206 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.599 206 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.599 206 G C -1.983 172.914 174.900 -0.005 0.000 1.292 206 G CA -0.164 44.958 45.100 0.036 0.000 0.922 206 G HN 0.422 nan 8.290 nan 0.000 0.514 207 P HA 0.100 nan 4.420 nan 0.000 0.234 207 P C 0.884 177.948 177.300 -0.394 0.000 1.167 207 P CA 1.068 64.005 63.100 -0.272 0.000 0.763 207 P CB -0.045 31.409 31.700 -0.409 0.000 0.835 208 F N -1.050 118.924 119.950 0.041 0.000 2.639 208 F HA 0.333 4.860 4.527 0.000 0.000 0.302 208 F C 1.470 177.431 175.800 0.268 0.000 1.097 208 F CA -0.780 57.267 58.000 0.078 0.000 1.294 208 F CB -0.470 38.473 39.000 -0.095 0.000 1.027 208 F HN -0.156 nan 8.300 nan 0.000 0.550 209 M N 1.390 121.150 119.600 0.267 0.000 2.261 209 M HA -0.074 4.405 4.480 -0.001 0.000 0.350 209 M C 0.787 177.193 176.300 0.176 0.000 1.343 209 M CA 1.451 56.864 55.300 0.187 0.000 1.003 209 M CB -0.017 32.640 32.600 0.095 0.000 1.848 209 M HN 0.598 nan 8.290 nan 0.000 0.456 210 N N 1.186 119.953 118.700 0.111 0.000 2.941 210 N HA -0.202 4.538 4.740 -0.001 0.000 0.201 210 N C -0.786 174.705 175.510 -0.031 0.000 0.944 210 N CA 0.540 53.593 53.050 0.006 0.000 1.027 210 N CB -1.019 37.424 38.487 -0.073 0.000 0.992 210 N HN 0.469 nan 8.380 nan 0.000 0.585 211 F N 2.323 122.300 119.950 0.045 0.000 2.459 211 F HA 0.204 4.730 4.527 -0.001 0.000 0.346 211 F C 1.581 177.383 175.800 0.003 0.000 1.128 211 F CA 0.476 58.497 58.000 0.035 0.000 1.268 211 F CB 0.793 39.848 39.000 0.092 0.000 1.161 211 F HN -0.077 nan 8.300 nan 0.000 0.583 212 T N -0.206 114.440 114.554 0.154 0.000 2.950 212 T HA 0.942 5.291 4.350 -0.001 0.000 0.288 212 T C -0.157 174.579 174.700 0.060 0.000 1.035 212 T CA -0.486 61.657 62.100 0.071 0.000 1.028 212 T CB 1.876 70.759 68.868 0.025 0.000 1.109 212 T HN 0.921 nan 8.240 nan 0.000 0.514 213 G N -0.135 108.670 108.800 0.009 0.000 2.489 213 G HA2 0.566 4.526 3.960 -0.001 0.000 0.305 213 G HA3 0.566 4.526 3.960 -0.001 0.000 0.305 213 G C -1.436 173.442 174.900 -0.037 0.000 1.311 213 G CA -0.809 44.278 45.100 -0.020 0.000 0.813 213 G HN 0.868 nan 8.290 nan 0.000 0.480 214 T N 0.194 114.718 114.554 -0.049 0.000 2.841 214 T HA 0.530 4.879 4.350 -0.001 0.000 0.283 214 T C -0.075 174.583 174.700 -0.070 0.000 1.000 214 T CA -0.396 61.676 62.100 -0.047 0.000 0.977 214 T CB 1.938 70.787 68.868 -0.031 0.000 0.979 214 T HN 0.526 nan 8.240 nan 0.000 0.446 215 V N 3.391 123.260 119.914 -0.074 0.000 2.485 215 V HA 0.075 4.195 4.120 -0.001 0.000 0.287 215 V C 1.412 177.463 176.094 -0.072 0.000 1.022 215 V CA 0.362 62.602 62.300 -0.100 0.000 1.067 215 V CB 0.701 32.467 31.823 -0.094 0.000 0.967 215 V HN 0.961 nan 8.190 nan 0.000 0.479 216 E N 4.491 124.645 120.200 -0.078 0.000 2.065 216 E HA 0.066 4.416 4.350 -0.001 0.000 0.191 216 E C 0.737 177.308 176.600 -0.048 0.000 0.960 216 E CA 0.823 57.194 56.400 -0.049 0.000 0.824 216 E CB 0.300 29.977 29.700 -0.037 0.000 0.793 216 E HN 0.747 nan 8.360 nan 0.000 0.459 217 E N -0.132 120.017 120.200 -0.085 0.000 2.272 217 E HA 0.416 4.765 4.350 -0.001 0.000 0.269 217 E C -1.520 174.838 176.600 -0.403 0.000 0.877 217 E CA -0.832 55.494 56.400 -0.123 0.000 0.755 217 E CB 2.131 31.865 29.700 0.058 0.000 1.192 217 E HN 0.003 nan 8.360 nan 0.000 0.422 218 V N 4.273 124.013 119.914 -0.290 0.000 2.427 218 V HA 0.283 4.402 4.120 -0.001 0.000 0.286 218 V C -0.449 175.497 176.094 -0.247 0.000 1.034 218 V CA -0.681 61.476 62.300 -0.239 0.000 0.893 218 V CB 1.274 33.110 31.823 0.022 0.000 0.982 218 V HN 0.630 nan 8.190 nan 0.000 0.452 219 H N 4.541 123.724 119.070 0.188 0.000 2.418 219 H HA 0.279 4.834 4.556 -0.001 0.000 0.238 219 H C -2.254 173.078 175.328 0.007 0.000 1.403 219 H CA -2.417 53.678 56.048 0.079 0.000 1.419 219 H CB 0.942 30.726 29.762 0.037 0.000 1.463 219 H HN 0.395 nan 8.280 nan 0.000 0.515 220 P HA -0.252 nan 4.420 nan 0.000 0.215 220 P C 1.779 179.012 177.300 -0.113 0.000 1.157 220 P CA 1.795 64.876 63.100 -0.031 0.000 0.874 220 P CB 0.408 32.138 31.700 0.049 0.000 0.790 221 E N 0.546 120.727 120.200 -0.032 0.000 2.172 221 E HA -0.312 4.038 4.350 -0.001 0.000 0.213 221 E C 1.739 178.285 176.600 -0.090 0.000 1.051 221 E CA 1.831 58.202 56.400 -0.049 0.000 0.860 221 E CB -0.843 28.848 29.700 -0.016 0.000 0.755 221 E HN 0.272 nan 8.360 nan 0.000 0.462 222 K N -0.069 120.277 120.400 -0.090 0.000 2.402 222 K HA 0.152 4.471 4.320 -0.001 0.000 0.204 222 K C -0.221 176.258 176.600 -0.203 0.000 1.056 222 K CA -0.207 56.014 56.287 -0.110 0.000 1.069 222 K CB 0.558 33.024 32.500 -0.057 0.000 0.888 222 K HN 0.029 nan 8.250 nan 0.000 0.546 223 R N 0.710 120.957 120.500 -0.422 0.000 3.422 223 R HA -0.158 4.181 4.340 -0.001 0.000 0.267 223 R C -1.017 175.033 176.300 -0.416 0.000 1.074 223 R CA 0.613 56.085 56.100 -1.047 0.000 0.718 223 R CB -1.265 28.567 30.300 -0.781 0.000 1.157 223 R HN -0.037 nan 8.270 nan 0.000 0.440 224 K N 0.395 120.794 120.400 -0.002 0.000 2.208 224 K HA 0.674 4.993 4.320 -0.001 0.000 0.247 224 K C -0.354 176.451 176.600 0.343 0.000 0.953 224 K CA -0.552 55.886 56.287 0.251 0.000 0.837 224 K CB 1.326 33.966 32.500 0.234 0.000 1.131 224 K HN 0.080 nan 8.250 nan 0.000 0.431 225 L N 0.568 121.901 121.223 0.183 0.000 2.388 225 L HA 0.555 4.895 4.340 -0.001 0.000 0.264 225 L C -0.606 176.238 176.870 -0.043 0.000 0.998 225 L CA -0.863 53.936 54.840 -0.069 0.000 0.817 225 L CB 2.549 44.471 42.059 -0.229 0.000 1.338 225 L HN 0.468 nan 8.230 nan 0.000 0.414 226 T N 1.869 116.364 114.554 -0.098 0.000 2.821 226 T HA 0.396 4.746 4.350 -0.001 0.000 0.307 226 T C -0.677 173.969 174.700 -0.091 0.000 1.034 226 T CA -0.302 61.788 62.100 -0.017 0.000 0.953 226 T CB 1.401 70.314 68.868 0.075 0.000 0.968 226 T HN 0.311 nan 8.240 nan 0.000 0.462 227 V N 5.681 125.523 119.914 -0.121 0.000 2.495 227 V HA 0.545 4.665 4.120 -0.001 0.000 0.298 227 V C -0.485 175.523 176.094 -0.143 0.000 1.031 227 V CA -1.161 61.055 62.300 -0.139 0.000 0.871 227 V CB 1.317 33.038 31.823 -0.169 0.000 0.988 227 V HN 0.728 nan 8.190 nan 0.000 0.432 228 M N 7.797 127.333 119.600 -0.107 0.000 2.220 228 M HA 0.451 4.931 4.480 -0.001 0.000 0.343 228 M C -0.471 175.770 176.300 -0.098 0.000 1.470 228 M CA 0.323 55.566 55.300 -0.094 0.000 1.161 228 M CB -0.119 32.447 32.600 -0.057 0.000 1.737 228 M HN 0.457 nan 8.290 nan 0.000 0.464 229 I N 1.408 121.897 120.570 -0.135 0.000 2.436 229 I HA 0.200 4.369 4.170 -0.001 0.000 0.289 229 I C 0.409 176.488 176.117 -0.063 0.000 1.010 229 I CA -0.688 60.545 61.300 -0.112 0.000 1.098 229 I CB 2.081 39.929 38.000 -0.253 0.000 1.266 229 I HN 0.574 nan 8.210 nan 0.000 0.434 230 S N 7.513 123.222 115.700 0.015 0.000 2.465 230 S HA 0.366 4.836 4.470 -0.001 0.000 0.280 230 S C -0.354 174.289 174.600 0.071 0.000 1.232 230 S CA -0.287 57.936 58.200 0.039 0.000 1.066 230 S CB -0.174 63.054 63.200 0.048 0.000 0.929 230 S HN 0.350 nan 8.310 nan 0.000 0.494 231 I N 6.218 126.816 120.570 0.046 0.000 2.439 231 I HA 0.345 4.515 4.170 -0.001 0.000 0.283 231 I C -0.375 175.819 176.117 0.128 0.000 1.023 231 I CA -0.589 60.732 61.300 0.035 0.000 1.100 231 I CB 0.493 38.518 38.000 0.042 0.000 1.238 231 I HN 0.763 nan 8.210 nan 0.000 0.445 232 F N 4.627 124.639 119.950 0.104 0.000 3.093 232 F HA -0.220 4.307 4.527 0.000 0.000 0.287 232 F C 1.537 177.366 175.800 0.049 0.000 0.882 232 F CA 1.190 59.231 58.000 0.069 0.000 1.063 232 F CB -1.809 37.223 39.000 0.054 0.000 1.097 232 F HN 0.870 nan 8.300 nan 0.000 0.604 233 G N -0.743 108.137 108.800 0.133 0.000 2.162 233 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.260 233 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.260 233 G C 0.313 175.264 174.900 0.085 0.000 0.976 233 G CA 0.059 45.217 45.100 0.097 0.000 0.655 233 G HN 0.398 nan 8.290 nan 0.000 0.533 234 R N 0.088 120.647 120.500 0.100 0.000 2.295 234 R HA 0.412 4.752 4.340 -0.001 0.000 0.324 234 R C 0.410 176.732 176.300 0.036 0.000 0.968 234 R CA -0.881 55.260 56.100 0.069 0.000 0.837 234 R CB 0.855 31.209 30.300 0.089 0.000 1.133 234 R HN 0.140 nan 8.270 nan 0.000 0.450 235 M N 2.856 122.465 119.600 0.016 0.000 2.435 235 M HA 0.068 4.548 4.480 -0.001 0.000 0.338 235 M C -0.143 176.142 176.300 -0.026 0.000 1.628 235 M CA 0.560 55.854 55.300 -0.009 0.000 1.215 235 M CB -0.233 32.362 32.600 -0.009 0.000 1.905 235 M HN 0.282 nan 8.290 nan 0.000 0.457 236 T N 6.711 121.231 114.554 -0.057 0.000 2.770 236 T HA 0.438 4.788 4.350 -0.001 0.000 0.283 236 T C -2.339 172.279 174.700 -0.137 0.000 0.988 236 T CA -1.253 60.796 62.100 -0.084 0.000 0.957 236 T CB 1.352 70.165 68.868 -0.092 0.000 0.930 236 T HN 0.397 nan 8.240 nan 0.000 0.443 237 P HA 0.270 nan 4.420 nan 0.000 0.276 237 P C -0.881 176.326 177.300 -0.155 0.000 1.264 237 P CA -0.228 62.808 63.100 -0.106 0.000 0.769 237 P CB 0.676 32.344 31.700 -0.054 0.000 0.840 238 V N 4.320 124.103 119.914 -0.218 0.000 2.604 238 V HA 0.249 4.369 4.120 -0.001 0.000 0.305 238 V C 0.318 176.322 176.094 -0.151 0.000 1.043 238 V CA -0.639 61.493 62.300 -0.280 0.000 0.888 238 V CB 2.197 33.648 31.823 -0.621 0.000 0.995 238 V HN 0.413 nan 8.190 nan 0.000 0.429 239 E N 4.829 124.986 120.200 -0.072 0.000 2.130 239 E HA 0.576 4.926 4.350 -0.001 0.000 0.284 239 E C -0.960 175.643 176.600 0.005 0.000 1.018 239 E CA -0.064 56.334 56.400 -0.003 0.000 0.817 239 E CB 1.645 31.361 29.700 0.026 0.000 1.078 239 E HN 0.466 nan 8.360 nan 0.000 0.396 240 L N 1.463 122.689 121.223 0.003 0.000 2.309 240 L HA 0.426 4.766 4.340 -0.001 0.000 0.261 240 L C 0.239 177.142 176.870 0.054 0.000 1.021 240 L CA -1.045 53.802 54.840 0.012 0.000 0.823 240 L CB 1.887 43.918 42.059 -0.047 0.000 1.366 240 L HN 0.275 nan 8.230 nan 0.000 0.423 241 D N -0.245 120.197 120.400 0.070 0.000 2.225 241 D HA 0.166 4.806 4.640 -0.001 0.000 0.249 241 D C 0.755 177.163 176.300 0.181 0.000 1.052 241 D CA -0.224 53.855 54.000 0.130 0.000 0.909 241 D CB 1.402 42.261 40.800 0.098 0.000 1.186 241 D HN 0.232 nan 8.370 nan 0.000 0.431 242 F N 1.479 121.416 119.950 -0.022 0.000 2.111 242 F HA -0.242 4.284 4.527 -0.001 0.000 0.300 242 F C 1.745 177.589 175.800 0.072 0.000 1.088 242 F CA 1.595 59.608 58.000 0.021 0.000 1.243 242 F CB -0.572 38.530 39.000 0.170 0.000 0.996 242 F HN 0.468 nan 8.300 nan 0.000 0.483 243 D N -1.742 118.811 120.400 0.255 0.000 2.349 243 D HA -0.057 4.583 4.640 -0.001 0.000 0.224 243 D C 1.575 177.934 176.300 0.099 0.000 1.029 243 D CA 0.284 54.383 54.000 0.166 0.000 0.879 243 D CB -0.550 40.331 40.800 0.136 0.000 0.906 243 D HN 0.358 nan 8.370 nan 0.000 0.528 244 Q N 0.216 120.058 119.800 0.070 0.000 2.392 244 Q HA 0.126 4.465 4.340 -0.001 0.000 0.203 244 Q C 0.333 176.341 176.000 0.014 0.000 0.917 244 Q CA 0.057 55.887 55.803 0.044 0.000 0.939 244 Q CB 0.881 29.646 28.738 0.045 0.000 1.063 244 Q HN 0.385 nan 8.270 nan 0.000 0.516 245 V N -2.231 117.666 119.914 -0.028 0.000 3.141 245 V HA 0.659 4.779 4.120 -0.001 0.000 0.312 245 V C -1.268 174.847 176.094 0.035 0.000 1.157 245 V CA -1.125 61.139 62.300 -0.059 0.000 1.041 245 V CB 2.146 33.827 31.823 -0.237 0.000 1.071 245 V HN 0.219 nan 8.190 nan 0.000 0.441 246 E N 0.451 120.689 120.200 0.063 0.000 2.356 246 E HA 0.537 4.886 4.350 -0.001 0.000 0.275 246 E C -1.413 175.271 176.600 0.140 0.000 0.904 246 E CA -1.125 55.358 56.400 0.138 0.000 0.757 246 E CB 2.531 32.279 29.700 0.080 0.000 1.232 246 E HN 0.677 nan 8.360 nan 0.000 0.442 247 K N 2.203 122.705 120.400 0.171 0.000 2.295 247 K HA 0.394 4.713 4.320 -0.001 0.000 0.270 247 K C 0.211 176.843 176.600 0.053 0.000 1.011 247 K CA -0.112 56.247 56.287 0.119 0.000 0.953 247 K CB 0.592 33.130 32.500 0.064 0.000 0.956 247 K HN 0.531 nan 8.250 nan 0.000 0.477 248 I N 0.000 120.591 120.570 0.036 0.000 2.984 248 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 248 I CA 0.000 61.311 61.300 0.018 0.000 1.566 248 I CB 0.000 38.008 38.000 0.014 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494