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 1h2a_1_S DATA FIRST_RESID 1 DATA SEQUENCE LMGPRRPSVV YLHNAECTGC SESVLRAFEP YIDTLILDTL SLDYHETIMA DATA SEQUENCE AAGDAAEAAL EQAVNSPHGF IAVVEGGIPT AANGIYGKVA NHTMLDICSR DATA SEQUENCE ILPKAQAVIA YGTCATFGGV QAAKPNPTGA KGVNDALKHL GVKAINIAGC DATA SEQUENCE PPNPYNLVGT IVYYLKNKAA PELDSLNRPT MFFGQTVHEQ CPRLPHFDAG DATA SEQUENCE EFAPSFESEE ARKGWCLYEL GCKGPVTMNN CPKIKFNQTN WPVDAGHPCI DATA SEQUENCE GCSEPDFWDA MTPFYQN 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.887 176.870 0.029 0.000 1.165 1 L CA 0.000 54.860 54.840 0.033 0.000 0.813 1 L CB 0.000 42.088 42.059 0.048 0.000 0.961 2 M N 1.472 121.093 119.600 0.035 0.000 2.363 2 M HA 0.798 5.278 4.480 -0.000 0.000 0.343 2 M C 0.212 176.511 176.300 -0.002 0.000 1.165 2 M CA 0.216 55.536 55.300 0.034 0.000 1.046 2 M CB 1.156 33.807 32.600 0.086 0.000 1.648 2 M HN 0.461 nan 8.290 nan 0.000 0.452 3 G N 4.558 113.282 108.800 -0.128 0.000 2.578 3 G HA2 0.582 4.542 3.960 -0.000 0.000 0.302 3 G HA3 0.582 4.542 3.960 -0.000 0.000 0.302 3 G C -3.232 171.332 174.900 -0.561 0.000 1.243 3 G CA -0.522 44.415 45.100 -0.272 0.000 0.843 3 G HN 0.459 nan 8.290 nan 0.000 0.486 4 P HA 0.266 nan 4.420 nan 0.000 0.323 4 P C 0.362 177.571 177.300 -0.152 0.000 1.309 4 P CA -0.023 62.895 63.100 -0.302 0.000 0.739 4 P CB 0.904 32.524 31.700 -0.134 0.000 1.454 5 R N -2.257 118.192 120.500 -0.084 0.000 1.467 5 R HA -0.233 4.107 4.340 -0.000 0.000 0.058 5 R C 0.812 177.088 176.300 -0.040 0.000 0.956 5 R CA 1.706 57.776 56.100 -0.049 0.000 1.821 5 R CB -2.532 27.744 30.300 -0.040 0.000 0.298 5 R HN 0.564 nan 8.270 nan 0.000 0.684 6 R N 3.325 123.802 120.500 -0.039 0.000 2.234 6 R HA 0.292 4.632 4.340 -0.000 0.000 0.324 6 R C -2.149 174.149 176.300 -0.003 0.000 1.054 6 R CA -1.575 54.514 56.100 -0.017 0.000 0.912 6 R CB 0.654 30.948 30.300 -0.010 0.000 1.030 6 R HN 0.165 nan 8.270 nan 0.000 0.455 7 P HA -0.089 nan 4.420 nan 0.000 0.262 7 P C -0.569 176.778 177.300 0.080 0.000 1.182 7 P CA 0.273 63.404 63.100 0.053 0.000 0.761 7 P CB 0.866 32.602 31.700 0.061 0.000 0.795 8 S N 2.473 118.243 115.700 0.116 0.000 2.565 8 S HA 0.424 4.894 4.470 -0.000 0.000 0.274 8 S C -0.495 174.226 174.600 0.201 0.000 1.309 8 S CA -0.457 57.834 58.200 0.150 0.000 1.043 8 S CB 0.091 63.402 63.200 0.185 0.000 0.939 8 S HN 0.163 nan 8.310 nan 0.000 0.504 9 V N 5.092 125.119 119.914 0.189 0.000 2.638 9 V HA 0.509 4.629 4.120 -0.000 0.000 0.306 9 V C -0.778 175.452 176.094 0.227 0.000 1.052 9 V CA -0.690 61.740 62.300 0.218 0.000 0.885 9 V CB 2.043 33.974 31.823 0.179 0.000 0.999 9 V HN 0.718 nan 8.190 nan 0.000 0.424 10 V N 5.007 125.078 119.914 0.262 0.000 2.409 10 V HA 0.426 4.546 4.120 -0.000 0.000 0.291 10 V C -1.191 175.042 176.094 0.232 0.000 1.020 10 V CA -0.693 61.731 62.300 0.208 0.000 0.848 10 V CB 1.668 33.494 31.823 0.006 0.000 0.990 10 V HN 0.778 nan 8.190 nan 0.000 0.430 11 Y N 5.919 126.278 120.300 0.098 0.000 2.331 11 Y HA 0.692 5.242 4.550 -0.000 0.000 0.338 11 Y C -0.479 175.360 175.900 -0.101 0.000 0.976 11 Y CA -0.525 57.533 58.100 -0.069 0.000 1.137 11 Y CB 1.303 39.633 38.460 -0.217 0.000 1.172 11 Y HN 0.502 nan 8.280 nan 0.000 0.478 12 L N 5.844 126.926 121.223 -0.235 0.000 2.334 12 L HA 0.437 4.777 4.340 -0.000 0.000 0.276 12 L C -0.815 175.907 176.870 -0.248 0.000 1.014 12 L CA -0.897 53.880 54.840 -0.106 0.000 0.815 12 L CB 1.431 43.470 42.059 -0.035 0.000 1.268 12 L HN 0.560 nan 8.230 nan 0.000 0.428 13 H N 2.990 122.103 119.070 0.072 0.000 2.685 13 H HA 0.364 4.920 4.556 -0.000 0.000 0.307 13 H C -0.495 174.871 175.328 0.064 0.000 1.017 13 H CA -0.432 55.658 56.048 0.071 0.000 1.237 13 H CB 1.250 31.070 29.762 0.097 0.000 1.409 13 H HN 0.619 nan 8.280 nan 0.000 0.488 14 N N 1.384 120.178 118.700 0.157 0.000 2.178 14 N HA 0.180 4.920 4.740 -0.000 0.000 0.255 14 N C 0.331 175.906 175.510 0.108 0.000 1.245 14 N CA -0.368 52.749 53.050 0.112 0.000 0.893 14 N CB -0.059 38.470 38.487 0.071 0.000 1.211 14 N HN 0.493 nan 8.380 nan 0.000 0.383 15 A N 1.026 123.897 122.820 0.085 0.000 2.415 15 A HA 0.438 4.758 4.320 -0.000 0.000 0.309 15 A C -0.535 177.095 177.584 0.076 0.000 1.356 15 A CA -0.034 52.045 52.037 0.070 0.000 0.998 15 A CB -0.586 18.446 19.000 0.053 0.000 1.145 15 A HN 0.580 nan 8.150 nan 0.000 0.545 16 E N 0.160 120.408 120.200 0.080 0.000 2.447 16 E HA 0.440 4.790 4.350 -0.000 0.000 0.279 16 E C -0.027 176.614 176.600 0.067 0.000 1.053 16 E CA -0.150 56.306 56.400 0.094 0.000 0.840 16 E CB 0.160 29.955 29.700 0.158 0.000 1.409 16 E HN 0.608 nan 8.360 nan 0.000 0.461 17 C N -1.504 117.842 119.300 0.077 0.000 3.183 17 C HA 0.489 4.948 4.460 -0.000 0.000 0.285 17 C C 0.711 175.738 174.990 0.063 0.000 1.313 17 C CA 0.470 59.520 59.018 0.054 0.000 1.711 17 C CB -1.253 26.520 27.740 0.054 0.000 2.135 17 C HN 0.823 nan 8.230 nan 0.000 0.651 18 T N 0.136 114.750 114.554 0.100 0.000 6.974 18 T HA -0.212 4.138 4.350 -0.000 0.000 0.287 18 T C 1.294 176.089 174.700 0.159 0.000 2.146 18 T CA 1.558 63.736 62.100 0.130 0.000 3.451 18 T CB -2.037 66.852 68.868 0.036 0.000 1.630 18 T HN 0.942 nan 8.240 nan 0.000 1.173 19 G N -0.401 108.478 108.800 0.131 0.000 2.470 19 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.220 19 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.220 19 G C 1.651 176.648 174.900 0.161 0.000 1.121 19 G CA 1.323 46.495 45.100 0.120 0.000 0.766 19 G HN 0.712 nan 8.290 nan 0.000 0.553 20 C N 0.027 119.453 119.300 0.210 0.000 2.486 20 C HA 0.089 4.549 4.460 -0.000 0.000 0.279 20 C C 3.307 178.573 174.990 0.461 0.000 1.302 20 C CA 0.959 60.151 59.018 0.290 0.000 1.720 20 C CB -0.668 27.205 27.740 0.222 0.000 2.030 20 C HN 0.415 nan 8.230 nan 0.000 0.490 21 S N 0.673 116.634 115.700 0.434 0.000 2.353 21 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 21 S C 1.847 176.575 174.600 0.213 0.000 1.035 21 S CA 1.323 59.735 58.200 0.354 0.000 1.025 21 S CB -0.352 63.086 63.200 0.397 0.000 0.902 21 S HN 0.606 nan 8.310 nan 0.000 0.440 22 E N 1.266 121.574 120.200 0.181 0.000 2.171 22 E HA -0.142 4.207 4.350 -0.000 0.000 0.197 22 E C 2.452 179.135 176.600 0.138 0.000 0.997 22 E CA 1.387 57.860 56.400 0.122 0.000 0.810 22 E CB -0.456 29.303 29.700 0.098 0.000 0.738 22 E HN 0.665 nan 8.360 nan 0.000 0.467 23 S N 0.708 116.525 115.700 0.196 0.000 2.382 23 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 23 S C 2.216 176.935 174.600 0.199 0.000 1.027 23 S CA 1.298 59.629 58.200 0.218 0.000 0.991 23 S CB -0.554 62.821 63.200 0.293 0.000 0.823 23 S HN 0.173 nan 8.310 nan 0.000 0.469 24 V N 0.736 120.766 119.914 0.193 0.000 2.667 24 V HA 0.094 4.214 4.120 -0.000 0.000 0.252 24 V C 2.041 178.163 176.094 0.048 0.000 1.065 24 V CA 1.249 63.602 62.300 0.088 0.000 1.083 24 V CB -0.616 31.214 31.823 0.012 0.000 0.692 24 V HN 0.486 nan 8.190 nan 0.000 0.468 25 L N 0.285 121.538 121.223 0.050 0.000 2.633 25 L HA 0.138 4.478 4.340 -0.000 0.000 0.235 25 L C 1.983 178.895 176.870 0.069 0.000 1.163 25 L CA 1.339 56.199 54.840 0.032 0.000 0.859 25 L CB -0.706 41.365 42.059 0.020 0.000 0.973 25 L HN 0.230 nan 8.230 nan 0.000 0.451 26 R N -0.530 120.023 120.500 0.087 0.000 2.432 26 R HA 0.400 4.740 4.340 -0.000 0.000 0.260 26 R C 0.446 176.800 176.300 0.091 0.000 0.935 26 R CA 0.285 56.445 56.100 0.101 0.000 1.080 26 R CB -0.376 29.991 30.300 0.111 0.000 1.155 26 R HN 0.186 nan 8.270 nan 0.000 0.531 27 A N 0.718 123.576 122.820 0.064 0.000 2.587 27 A HA 0.139 4.459 4.320 -0.000 0.000 0.235 27 A C -0.552 176.993 177.584 -0.064 0.000 1.044 27 A CA 0.523 52.571 52.037 0.017 0.000 0.754 27 A CB -0.204 18.793 19.000 -0.005 0.000 0.968 27 A HN 0.339 nan 8.150 nan 0.000 0.509 28 F N 2.009 121.762 119.950 -0.329 0.000 2.579 28 F HA 0.418 4.945 4.527 -0.000 0.000 0.325 28 F C -0.134 175.355 175.800 -0.519 0.000 1.162 28 F CA -0.367 57.230 58.000 -0.672 0.000 0.946 28 F CB 1.198 39.967 39.000 -0.385 0.000 1.211 28 F HN 0.792 nan 8.300 nan 0.000 0.447 29 E N 4.718 124.174 120.200 -1.240 0.000 2.560 29 E HA -0.150 4.200 4.350 -0.000 0.000 0.158 29 E C -2.427 174.014 176.600 -0.266 0.000 1.709 29 E CA 0.235 56.265 56.400 -0.616 0.000 0.653 29 E CB -1.250 28.053 29.700 -0.662 0.000 1.090 29 E HN 0.496 nan 8.360 nan 0.000 0.355 30 P HA 0.281 nan 4.420 nan 0.000 0.281 30 P C -0.178 177.047 177.300 -0.124 0.000 1.249 30 P CA -0.294 62.750 63.100 -0.093 0.000 0.810 30 P CB 0.553 32.235 31.700 -0.029 0.000 1.008 31 Y N 0.396 120.646 120.300 -0.082 0.000 2.289 31 Y HA 0.102 4.652 4.550 -0.000 0.000 0.332 31 Y C 2.008 177.895 175.900 -0.023 0.000 1.324 31 Y CA -0.404 57.678 58.100 -0.031 0.000 1.478 31 Y CB -0.017 38.426 38.460 -0.028 0.000 1.378 31 Y HN 0.200 nan 8.280 nan 0.000 0.558 32 I N 1.407 122.072 120.570 0.158 0.000 2.361 32 I HA -0.245 3.924 4.170 -0.000 0.000 0.251 32 I C 1.990 178.132 176.117 0.041 0.000 1.133 32 I CA 1.633 62.970 61.300 0.061 0.000 1.413 32 I CB -0.668 37.351 38.000 0.032 0.000 1.073 32 I HN 0.793 nan 8.210 nan 0.000 0.424 33 D N -1.284 119.153 120.400 0.061 0.000 2.117 33 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 33 D C 1.819 178.129 176.300 0.017 0.000 0.982 33 D CA 1.830 55.841 54.000 0.019 0.000 0.828 33 D CB -0.936 39.862 40.800 -0.004 0.000 0.967 33 D HN 0.282 nan 8.370 nan 0.000 0.464 34 T N 0.990 115.569 114.554 0.041 0.000 2.708 34 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 34 T C 1.979 176.686 174.700 0.013 0.000 1.037 34 T CA 0.717 62.832 62.100 0.025 0.000 1.146 34 T CB -0.234 68.660 68.868 0.044 0.000 0.865 34 T HN 0.007 nan 8.240 nan 0.000 0.435 35 L N 0.918 122.150 121.223 0.015 0.000 2.012 35 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 35 L C 2.246 179.117 176.870 0.001 0.000 1.073 35 L CA 1.390 56.232 54.840 0.004 0.000 0.748 35 L CB -0.863 41.195 42.059 -0.002 0.000 0.891 35 L HN 0.257 nan 8.230 nan 0.000 0.431 36 I N -1.650 118.917 120.570 -0.005 0.000 2.439 36 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 36 I C 2.153 178.266 176.117 -0.006 0.000 1.139 36 I CA 0.993 62.287 61.300 -0.010 0.000 1.438 36 I CB -0.812 37.171 38.000 -0.028 0.000 1.085 36 I HN 0.185 nan 8.210 nan 0.000 0.427 37 L N -0.073 121.146 121.223 -0.006 0.000 2.286 37 L HA 0.038 4.378 4.340 -0.000 0.000 0.203 37 L C 1.838 178.704 176.870 -0.006 0.000 1.068 37 L CA 1.507 56.342 54.840 -0.008 0.000 0.811 37 L CB -0.539 41.514 42.059 -0.011 0.000 0.989 37 L HN 0.144 nan 8.230 nan 0.000 0.467 38 D N -2.209 118.188 120.400 -0.005 0.000 2.463 38 D HA 0.014 4.654 4.640 -0.000 0.000 0.237 38 D C 1.944 178.241 176.300 -0.004 0.000 1.013 38 D CA 1.434 55.431 54.000 -0.006 0.000 0.910 38 D CB 0.171 40.967 40.800 -0.007 0.000 1.080 38 D HN 0.309 nan 8.370 nan 0.000 0.498 39 T N -1.446 113.108 114.554 -0.000 0.000 3.010 39 T HA 0.139 4.489 4.350 -0.000 0.000 0.252 39 T C 0.948 175.654 174.700 0.010 0.000 1.047 39 T CA 0.278 62.379 62.100 0.002 0.000 1.140 39 T CB 0.412 69.281 68.868 0.001 0.000 0.885 39 T HN -0.124 nan 8.240 nan 0.000 0.464 40 L N -0.095 121.137 121.223 0.016 0.000 2.194 40 L HA 0.701 5.041 4.340 -0.000 0.000 0.248 40 L C -0.411 176.475 176.870 0.028 0.000 1.071 40 L CA -0.859 53.999 54.840 0.030 0.000 0.901 40 L CB 1.257 43.343 42.059 0.044 0.000 1.497 40 L HN 0.231 nan 8.230 nan 0.000 0.442 41 S N 0.845 116.571 115.700 0.043 0.000 2.664 41 S HA 0.397 4.867 4.470 -0.000 0.000 0.262 41 S C -0.947 173.692 174.600 0.065 0.000 1.229 41 S CA -0.404 57.821 58.200 0.041 0.000 1.151 41 S CB 0.145 63.364 63.200 0.033 0.000 1.054 41 S HN 0.399 nan 8.310 nan 0.000 0.483 42 L N 5.185 126.441 121.223 0.056 0.000 2.536 42 L HA 0.386 4.725 4.340 -0.000 0.000 0.282 42 L C 0.440 177.364 176.870 0.089 0.000 1.147 42 L CA 0.588 55.477 54.840 0.081 0.000 0.936 42 L CB 0.135 42.219 42.059 0.043 0.000 1.279 42 L HN 0.599 nan 8.230 nan 0.000 0.461 43 D N 3.582 124.054 120.400 0.119 0.000 2.348 43 D HA -0.025 4.615 4.640 -0.000 0.000 0.211 43 D C -0.612 175.811 176.300 0.206 0.000 0.998 43 D CA 0.831 54.905 54.000 0.124 0.000 0.873 43 D CB 0.169 41.025 40.800 0.093 0.000 0.925 43 D HN 0.432 nan 8.370 nan 0.000 0.524 44 Y N 0.298 120.643 120.300 0.074 0.000 2.358 44 Y HA 0.334 4.884 4.550 -0.000 0.000 0.324 44 Y C -1.630 174.366 175.900 0.160 0.000 1.123 44 Y CA -0.837 57.313 58.100 0.083 0.000 1.067 44 Y CB 1.162 39.637 38.460 0.024 0.000 1.230 44 Y HN -0.109 nan 8.280 nan 0.000 0.429 45 H N 5.779 124.572 119.070 -0.462 0.000 3.288 45 H HA 0.207 4.763 4.556 -0.000 0.000 0.337 45 H C -0.157 175.005 175.328 -0.277 0.000 1.363 45 H CA -0.210 55.686 56.048 -0.254 0.000 1.641 45 H CB 0.923 30.580 29.762 -0.175 0.000 2.077 45 H HN 0.978 nan 8.280 nan 0.000 0.522 46 E N 1.439 121.544 120.200 -0.158 0.000 2.219 46 E HA -0.130 4.219 4.350 -0.000 0.000 0.198 46 E C 1.048 177.693 176.600 0.076 0.000 0.998 46 E CA 1.789 58.157 56.400 -0.052 0.000 0.818 46 E CB 0.433 30.156 29.700 0.038 0.000 0.741 46 E HN 0.525 nan 8.360 nan 0.000 0.477 47 T N 1.375 116.098 114.554 0.281 0.000 2.812 47 T HA -0.072 4.278 4.350 -0.000 0.000 0.264 47 T C 2.103 176.828 174.700 0.041 0.000 1.042 47 T CA 1.276 63.471 62.100 0.157 0.000 1.140 47 T CB -0.094 68.915 68.868 0.234 0.000 0.870 47 T HN 0.369 nan 8.240 nan 0.000 0.445 48 I N -0.799 119.768 120.570 -0.004 0.000 3.939 48 I HA 0.358 4.528 4.170 -0.000 0.000 0.313 48 I C 0.939 177.023 176.117 -0.056 0.000 1.274 48 I CA -0.485 60.765 61.300 -0.084 0.000 1.301 48 I CB -0.352 37.533 38.000 -0.192 0.000 1.105 48 I HN 0.134 nan 8.210 nan 0.000 0.427 49 M N 1.412 120.987 119.600 -0.043 0.000 2.246 49 M HA 0.261 4.741 4.480 -0.000 0.000 0.327 49 M C 1.160 177.446 176.300 -0.025 0.000 1.090 49 M CA 0.940 56.216 55.300 -0.041 0.000 1.087 49 M CB 0.652 33.211 32.600 -0.067 0.000 1.587 49 M HN 0.117 nan 8.290 nan 0.000 0.444 50 A N 3.173 125.985 122.820 -0.013 0.000 1.929 50 A HA 0.362 4.682 4.320 -0.000 0.000 0.216 50 A C 1.248 178.834 177.584 0.004 0.000 1.176 50 A CA 1.110 53.145 52.037 -0.005 0.000 0.628 50 A CB -0.558 18.441 19.000 -0.001 0.000 0.816 50 A HN 1.015 nan 8.150 nan 0.000 0.444 51 A N -0.882 121.946 122.820 0.013 0.000 2.302 51 A HA 0.730 5.049 4.320 -0.000 0.000 0.285 51 A C 0.191 177.794 177.584 0.032 0.000 1.105 51 A CA 0.212 52.266 52.037 0.027 0.000 0.816 51 A CB 0.502 19.529 19.000 0.044 0.000 1.067 51 A HN 1.402 nan 8.150 nan 0.000 0.489 52 A N 0.200 123.042 122.820 0.037 0.000 2.524 52 A HA 0.901 5.221 4.320 -0.000 0.000 0.286 52 A C 0.854 178.467 177.584 0.048 0.000 1.203 52 A CA 0.206 52.268 52.037 0.041 0.000 0.736 52 A CB 0.248 19.263 19.000 0.025 0.000 1.322 52 A HN 2.791 nan 8.150 nan 0.000 0.424 53 G N 0.338 109.167 108.800 0.048 0.000 2.634 53 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.309 53 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.309 53 G C 0.517 175.447 174.900 0.050 0.000 1.265 53 G CA 1.101 46.225 45.100 0.041 0.000 0.998 53 G HN 0.832 nan 8.290 nan 0.000 0.551 54 D N 0.639 121.061 120.400 0.036 0.000 2.133 54 D HA -0.029 4.611 4.640 -0.000 0.000 0.195 54 D C 2.783 179.111 176.300 0.046 0.000 0.997 54 D CA 2.370 56.392 54.000 0.036 0.000 0.840 54 D CB -0.830 39.985 40.800 0.026 0.000 0.947 54 D HN 0.819 nan 8.370 nan 0.000 0.452 55 A N 0.877 123.725 122.820 0.047 0.000 2.019 55 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 55 A C 2.298 179.931 177.584 0.081 0.000 1.164 55 A CA 1.971 54.039 52.037 0.052 0.000 0.644 55 A CB -0.476 18.549 19.000 0.042 0.000 0.805 55 A HN 0.251 nan 8.150 nan 0.000 0.449 56 A N -0.205 122.679 122.820 0.106 0.000 1.872 56 A HA -0.119 4.200 4.320 -0.000 0.000 0.214 56 A C 1.940 179.655 177.584 0.218 0.000 1.187 56 A CA 1.437 53.591 52.037 0.195 0.000 0.614 56 A CB -0.512 18.607 19.000 0.198 0.000 0.826 56 A HN 0.579 nan 8.150 nan 0.000 0.442 57 E N -0.171 120.104 120.200 0.125 0.000 2.038 57 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 57 E C 2.386 178.992 176.600 0.011 0.000 1.000 57 E CA 1.109 57.539 56.400 0.049 0.000 0.803 57 E CB -0.367 29.362 29.700 0.048 0.000 0.750 57 E HN 0.581 nan 8.360 nan 0.000 0.448 58 A N 1.611 124.450 122.820 0.032 0.000 1.903 58 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 58 A C 2.423 180.016 177.584 0.014 0.000 1.191 58 A CA 2.271 54.319 52.037 0.018 0.000 0.638 58 A CB -0.826 18.190 19.000 0.028 0.000 0.823 58 A HN 0.337 nan 8.150 nan 0.000 0.451 59 A N -0.973 121.880 122.820 0.055 0.000 1.933 59 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 59 A C 2.140 179.735 177.584 0.018 0.000 1.175 59 A CA 1.774 53.855 52.037 0.074 0.000 0.628 59 A CB -0.519 18.574 19.000 0.154 0.000 0.814 59 A HN 0.771 nan 8.150 nan 0.000 0.444 60 L N -0.082 121.086 121.223 -0.091 0.000 2.072 60 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 60 L C 2.222 178.937 176.870 -0.257 0.000 1.079 60 L CA 2.586 57.211 54.840 -0.359 0.000 0.752 60 L CB -0.644 40.939 42.059 -0.794 0.000 0.906 60 L HN 0.576 nan 8.230 nan 0.000 0.436 61 E N -0.970 119.132 120.200 -0.164 0.000 2.077 61 E HA -0.314 4.036 4.350 -0.000 0.000 0.193 61 E C 2.185 178.729 176.600 -0.092 0.000 0.989 61 E CA 1.439 57.768 56.400 -0.118 0.000 0.800 61 E CB -0.183 29.477 29.700 -0.067 0.000 0.746 61 E HN 0.691 nan 8.360 nan 0.000 0.452 62 Q N -0.113 119.650 119.800 -0.062 0.000 2.061 62 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 62 Q C 2.071 178.042 176.000 -0.047 0.000 0.984 62 Q CA 1.754 57.538 55.803 -0.032 0.000 0.846 62 Q CB -0.210 28.525 28.738 -0.005 0.000 0.902 62 Q HN 0.357 nan 8.270 nan 0.000 0.421 63 A N 0.187 122.953 122.820 -0.091 0.000 1.930 63 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 63 A C 2.125 179.543 177.584 -0.276 0.000 1.175 63 A CA 1.555 53.512 52.037 -0.134 0.000 0.627 63 A CB -0.798 18.117 19.000 -0.142 0.000 0.815 63 A HN 0.456 nan 8.150 nan 0.000 0.443 64 V N -2.261 117.418 119.914 -0.392 0.000 2.667 64 V HA -0.070 4.050 4.120 -0.000 0.000 0.252 64 V C 1.347 177.400 176.094 -0.067 0.000 1.065 64 V CA 2.043 64.045 62.300 -0.496 0.000 1.083 64 V CB -0.859 30.703 31.823 -0.436 0.000 0.692 64 V HN 0.429 nan 8.190 nan 0.000 0.468 65 N N 1.013 119.686 118.700 -0.046 0.000 2.412 65 N HA 0.100 4.840 4.740 -0.000 0.000 0.184 65 N C 1.005 176.541 175.510 0.043 0.000 1.101 65 N CA 0.849 53.908 53.050 0.015 0.000 0.881 65 N CB 0.143 38.626 38.487 -0.007 0.000 0.969 65 N HN 0.594 nan 8.380 nan 0.000 0.459 66 S N 1.772 117.511 115.700 0.065 0.000 2.558 66 S HA 0.051 4.521 4.470 -0.000 0.000 0.293 66 S C -1.459 173.184 174.600 0.071 0.000 1.292 66 S CA -0.904 57.358 58.200 0.104 0.000 1.063 66 S CB 0.925 64.231 63.200 0.178 0.000 0.831 66 S HN -0.003 nan 8.310 nan 0.000 0.499 67 P HA -0.050 nan 4.420 nan 0.000 0.228 67 P C 0.484 177.593 177.300 -0.318 0.000 1.151 67 P CA 1.015 63.992 63.100 -0.204 0.000 0.770 67 P CB 0.001 31.504 31.700 -0.328 0.000 0.786 68 H N -2.173 116.937 119.070 0.067 0.000 2.575 68 H HA 0.288 4.843 4.556 -0.000 0.000 0.267 68 H C 1.421 176.802 175.328 0.089 0.000 0.966 68 H CA 0.866 56.954 56.048 0.067 0.000 1.165 68 H CB 0.163 29.963 29.762 0.064 0.000 1.433 68 H HN 0.090 nan 8.280 nan 0.000 0.544 69 G N 1.609 110.537 108.800 0.213 0.000 2.725 69 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.220 69 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.220 69 G C -0.657 174.458 174.900 0.359 0.000 1.357 69 G CA -0.181 45.047 45.100 0.214 0.000 0.866 69 G HN 0.456 nan 8.290 nan 0.000 0.548 70 F N -3.051 116.946 119.950 0.080 0.000 2.807 70 F HA 0.779 5.306 4.527 -0.000 0.000 0.316 70 F C -0.885 174.962 175.800 0.078 0.000 1.162 70 F CA -1.776 56.272 58.000 0.080 0.000 0.910 70 F CB 0.758 39.797 39.000 0.065 0.000 1.314 70 F HN 0.651 nan 8.300 nan 0.000 0.454 71 I N 2.147 122.825 120.570 0.180 0.000 2.441 71 I HA 0.725 4.895 4.170 -0.000 0.000 0.295 71 I C -0.348 175.891 176.117 0.203 0.000 0.994 71 I CA -1.110 60.228 61.300 0.063 0.000 1.144 71 I CB 1.778 39.846 38.000 0.113 0.000 1.314 71 I HN 0.940 nan 8.210 nan 0.000 0.445 72 A N 6.380 129.254 122.820 0.089 0.000 2.330 72 A HA 0.785 5.105 4.320 -0.000 0.000 0.327 72 A C -0.812 176.777 177.584 0.008 0.000 1.155 72 A CA -0.488 51.641 52.037 0.153 0.000 0.803 72 A CB 1.317 20.438 19.000 0.202 0.000 1.208 72 A HN 0.437 nan 8.150 nan 0.000 0.477 73 V N 2.909 122.795 119.914 -0.047 0.000 2.448 73 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 73 V C -0.299 175.550 176.094 -0.408 0.000 1.025 73 V CA -0.567 61.620 62.300 -0.188 0.000 0.859 73 V CB 1.427 33.163 31.823 -0.144 0.000 0.988 73 V HN 0.639 nan 8.190 nan 0.000 0.431 74 V N 3.948 123.683 119.914 -0.298 0.000 2.435 74 V HA 0.493 4.613 4.120 -0.000 0.000 0.290 74 V C -0.088 175.847 176.094 -0.265 0.000 1.030 74 V CA -0.521 61.608 62.300 -0.285 0.000 0.881 74 V CB 1.757 33.503 31.823 -0.129 0.000 0.983 74 V HN 0.986 nan 8.190 nan 0.000 0.445 75 E N 3.264 123.297 120.200 -0.278 0.000 2.185 75 E HA 0.617 4.967 4.350 -0.000 0.000 0.261 75 E C -0.092 176.535 176.600 0.044 0.000 0.879 75 E CA 0.161 56.523 56.400 -0.062 0.000 0.756 75 E CB 1.451 31.183 29.700 0.053 0.000 1.152 75 E HN 1.116 nan 8.360 nan 0.000 0.416 76 G N 2.118 110.947 108.800 0.048 0.000 2.570 76 G HA2 0.118 4.078 3.960 -0.000 0.000 0.686 76 G HA3 0.118 4.078 3.960 -0.000 0.000 0.686 76 G C -0.119 174.809 174.900 0.046 0.000 1.257 76 G CA -0.625 44.516 45.100 0.067 0.000 0.846 76 G HN 0.724 nan 8.290 nan 0.000 0.627 77 G N -1.190 107.644 108.800 0.056 0.000 2.504 77 G HA2 0.680 4.640 3.960 -0.000 0.000 0.288 77 G HA3 0.680 4.640 3.960 -0.000 0.000 0.288 77 G C 0.039 174.972 174.900 0.054 0.000 1.182 77 G CA -0.836 44.296 45.100 0.053 0.000 0.894 77 G HN 0.957 nan 8.290 nan 0.000 0.521 78 I N 2.033 122.635 120.570 0.054 0.000 2.330 78 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 78 I C -2.007 174.151 176.117 0.069 0.000 1.001 78 I CA -2.151 59.186 61.300 0.061 0.000 1.193 78 I CB 2.299 40.334 38.000 0.059 0.000 1.345 78 I HN 0.225 nan 8.210 nan 0.000 0.461 79 P HA 0.110 nan 4.420 nan 0.000 0.275 79 P C 0.106 177.474 177.300 0.113 0.000 1.276 79 P CA -0.002 63.161 63.100 0.106 0.000 0.782 79 P CB 1.344 33.134 31.700 0.150 0.000 0.851 80 T N 2.119 116.733 114.554 0.100 0.000 2.925 80 T HA 0.117 4.466 4.350 -0.000 0.000 0.245 80 T C 1.065 175.825 174.700 0.100 0.000 1.025 80 T CA 0.599 62.749 62.100 0.084 0.000 1.149 80 T CB -0.280 68.624 68.868 0.059 0.000 0.866 80 T HN 0.528 nan 8.240 nan 0.000 0.437 81 A N 0.877 123.774 122.820 0.129 0.000 2.639 81 A HA 0.353 4.673 4.320 -0.000 0.000 0.229 81 A C 1.446 179.120 177.584 0.151 0.000 1.062 81 A CA 0.525 52.654 52.037 0.154 0.000 0.761 81 A CB -0.822 18.295 19.000 0.196 0.000 0.988 81 A HN 1.446 nan 8.150 nan 0.000 0.510 82 A N 1.386 124.259 122.820 0.088 0.000 2.771 82 A HA -0.254 4.066 4.320 -0.000 0.000 0.294 82 A C 0.699 178.259 177.584 -0.041 0.000 1.500 82 A CA 1.709 53.745 52.037 -0.002 0.000 0.829 82 A CB -2.408 16.542 19.000 -0.084 0.000 0.998 82 A HN 2.134 nan 8.150 nan 0.000 0.526 83 N N -3.687 115.011 118.700 -0.003 0.000 2.815 83 N HA -0.066 4.674 4.740 -0.000 0.000 0.248 83 N C 1.058 176.567 175.510 -0.002 0.000 1.110 83 N CA 1.254 54.300 53.050 -0.005 0.000 0.699 83 N CB -1.388 37.089 38.487 -0.017 0.000 1.040 83 N HN 2.362 nan 8.380 nan 0.000 0.555 84 G N -0.474 108.340 108.800 0.023 0.000 2.175 84 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.265 84 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.265 84 G C 0.933 175.836 174.900 0.004 0.000 0.979 84 G CA 0.506 45.631 45.100 0.041 0.000 0.663 84 G HN 0.459 nan 8.290 nan 0.000 0.533 85 I N -0.301 120.215 120.570 -0.091 0.000 2.530 85 I HA -0.022 4.148 4.170 -0.000 0.000 0.257 85 I C 2.186 178.177 176.117 -0.210 0.000 1.179 85 I CA 1.257 62.450 61.300 -0.178 0.000 1.440 85 I CB -0.183 37.649 38.000 -0.280 0.000 1.087 85 I HN 0.360 nan 8.210 nan 0.000 0.440 86 Y N 0.137 120.446 120.300 0.015 0.000 2.616 86 Y HA 0.252 4.802 4.550 -0.000 0.000 0.296 86 Y C 1.407 177.317 175.900 0.016 0.000 1.154 86 Y CA 0.327 58.434 58.100 0.012 0.000 1.325 86 Y CB -0.383 38.082 38.460 0.007 0.000 1.007 86 Y HN 0.105 nan 8.280 nan 0.000 0.542 87 G N 0.394 109.267 108.800 0.122 0.000 2.575 87 G HA2 0.515 4.475 3.960 -0.000 0.000 0.279 87 G HA3 0.515 4.475 3.960 -0.000 0.000 0.279 87 G C -1.099 173.843 174.900 0.069 0.000 1.460 87 G CA -0.864 44.294 45.100 0.096 0.000 1.214 87 G HN -0.030 nan 8.290 nan 0.000 0.582 88 K N 0.856 121.288 120.400 0.054 0.000 2.378 88 K HA 0.703 5.023 4.320 -0.000 0.000 0.252 88 K C -0.598 176.026 176.600 0.041 0.000 0.931 88 K CA -1.042 55.271 56.287 0.044 0.000 0.794 88 K CB 3.241 35.750 32.500 0.015 0.000 1.181 88 K HN 0.496 nan 8.250 nan 0.000 0.425 89 V N -1.129 118.815 119.914 0.049 0.000 2.531 89 V HA 0.753 4.873 4.120 -0.000 0.000 0.301 89 V C 0.231 176.317 176.094 -0.014 0.000 1.034 89 V CA -0.610 61.717 62.300 0.045 0.000 0.865 89 V CB 0.952 32.833 31.823 0.097 0.000 0.995 89 V HN 0.971 nan 8.190 nan 0.000 0.424 90 A N 3.413 126.198 122.820 -0.059 0.000 2.791 90 A HA -0.275 4.045 4.320 -0.000 0.000 0.292 90 A C 1.075 178.404 177.584 -0.424 0.000 1.487 90 A CA 1.397 53.336 52.037 -0.164 0.000 0.760 90 A CB -2.558 16.383 19.000 -0.099 0.000 1.031 90 A HN 2.180 nan 8.150 nan 0.000 0.503 91 N N -1.825 116.720 118.700 -0.258 0.000 2.714 91 N HA -0.228 4.512 4.740 -0.000 0.000 0.250 91 N C -0.282 175.082 175.510 -0.243 0.000 1.117 91 N CA 1.290 54.199 53.050 -0.235 0.000 0.719 91 N CB -0.616 37.750 38.487 -0.202 0.000 1.081 91 N HN 0.874 nan 8.380 nan 0.000 0.557 92 H N -0.445 118.632 119.070 0.012 0.000 2.572 92 H HA 0.257 4.813 4.556 -0.000 0.000 0.359 92 H C 0.219 175.556 175.328 0.015 0.000 1.134 92 H CA -0.075 55.978 56.048 0.009 0.000 1.187 92 H CB 1.428 31.195 29.762 0.008 0.000 1.597 92 H HN 0.161 nan 8.280 nan 0.000 0.524 93 T N -0.728 113.910 114.554 0.140 0.000 2.926 93 T HA 0.076 4.426 4.350 -0.000 0.000 0.307 93 T C 1.651 176.405 174.700 0.091 0.000 1.059 93 T CA -0.532 61.619 62.100 0.085 0.000 1.122 93 T CB 0.738 69.639 68.868 0.056 0.000 0.972 93 T HN 0.549 nan 8.240 nan 0.000 0.545 94 M N 1.763 121.411 119.600 0.081 0.000 2.202 94 M HA -0.007 4.473 4.480 -0.000 0.000 0.262 94 M C 2.163 178.502 176.300 0.065 0.000 1.063 94 M CA 1.293 56.640 55.300 0.078 0.000 1.097 94 M CB -0.422 32.225 32.600 0.079 0.000 1.382 94 M HN 0.674 nan 8.290 nan 0.000 0.413 95 L N -0.072 121.190 121.223 0.064 0.000 2.046 95 L HA -0.274 4.066 4.340 -0.000 0.000 0.208 95 L C 1.692 178.592 176.870 0.051 0.000 1.077 95 L CA 1.564 56.441 54.840 0.062 0.000 0.747 95 L CB -0.458 41.639 42.059 0.064 0.000 0.896 95 L HN 0.293 nan 8.230 nan 0.000 0.432 96 D N 0.023 120.449 120.400 0.043 0.000 2.084 96 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 96 D C 1.965 178.261 176.300 -0.006 0.000 0.985 96 D CA 1.680 55.689 54.000 0.015 0.000 0.826 96 D CB -0.315 40.484 40.800 -0.001 0.000 0.978 96 D HN 0.483 nan 8.370 nan 0.000 0.456 97 I N -0.195 120.379 120.570 0.006 0.000 2.248 97 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 97 I C 2.007 178.122 176.117 -0.003 0.000 1.107 97 I CA 1.387 62.682 61.300 -0.009 0.000 1.373 97 I CB -0.563 37.454 38.000 0.030 0.000 1.055 97 I HN -0.059 nan 8.210 nan 0.000 0.418 98 C N 0.609 119.918 119.300 0.015 0.000 2.450 98 C HA 0.000 4.460 4.460 -0.000 0.000 0.279 98 C C 2.968 177.959 174.990 0.003 0.000 1.335 98 C CA 1.174 60.200 59.018 0.013 0.000 1.749 98 C CB -1.409 26.343 27.740 0.021 0.000 1.963 98 C HN 0.654 nan 8.230 nan 0.000 0.501 99 S N 0.273 115.974 115.700 0.002 0.000 2.387 99 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 99 S C 1.977 176.563 174.600 -0.024 0.000 1.026 99 S CA 1.074 59.264 58.200 -0.016 0.000 0.972 99 S CB -0.308 62.897 63.200 0.008 0.000 0.814 99 S HN 0.684 nan 8.310 nan 0.000 0.477 100 R N 0.894 121.382 120.500 -0.021 0.000 2.073 100 R HA 0.091 4.431 4.340 -0.000 0.000 0.229 100 R C 1.997 178.296 176.300 -0.002 0.000 1.120 100 R CA 1.236 57.321 56.100 -0.025 0.000 0.967 100 R CB -0.212 30.056 30.300 -0.053 0.000 0.862 100 R HN 0.363 nan 8.270 nan 0.000 0.436 101 I N 0.480 121.056 120.570 0.010 0.000 2.429 101 I HA -0.164 4.006 4.170 -0.000 0.000 0.247 101 I C 2.146 178.339 176.117 0.126 0.000 1.099 101 I CA 0.473 61.814 61.300 0.068 0.000 1.422 101 I CB -0.165 37.855 38.000 0.032 0.000 1.112 101 I HN 0.164 nan 8.210 nan 0.000 0.430 102 L N 1.626 122.886 121.223 0.062 0.000 2.043 102 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 102 L C -0.154 176.710 176.870 -0.010 0.000 1.075 102 L CA 1.643 56.502 54.840 0.032 0.000 0.752 102 L CB -2.282 39.774 42.059 -0.005 0.000 0.891 102 L HN 0.259 nan 8.230 nan 0.000 0.432 103 P HA -0.147 nan 4.420 nan 0.000 0.226 103 P C 1.131 178.409 177.300 -0.037 0.000 1.153 103 P CA 1.284 64.360 63.100 -0.039 0.000 0.777 103 P CB 0.010 31.683 31.700 -0.044 0.000 0.794 104 K N -0.315 120.084 120.400 -0.001 0.000 2.314 104 K HA 0.185 4.505 4.320 -0.000 0.000 0.198 104 K C 1.210 177.693 176.600 -0.195 0.000 1.045 104 K CA -0.014 56.273 56.287 0.001 0.000 0.988 104 K CB -0.061 32.532 32.500 0.155 0.000 0.783 104 K HN 0.056 nan 8.250 nan 0.000 0.484 105 A N 1.551 124.165 122.820 -0.344 0.000 2.498 105 A HA -0.039 4.280 4.320 -0.000 0.000 0.239 105 A C 0.782 178.112 177.584 -0.424 0.000 1.068 105 A CA -0.011 51.566 52.037 -0.767 0.000 0.766 105 A CB 0.356 19.043 19.000 -0.521 0.000 1.003 105 A HN 0.268 nan 8.150 nan 0.000 0.497 106 Q N 0.432 119.983 119.800 -0.415 0.000 2.172 106 Q HA 0.196 4.535 4.340 -0.000 0.000 0.200 106 Q C 0.470 176.408 176.000 -0.104 0.000 0.964 106 Q CA 1.248 56.957 55.803 -0.157 0.000 0.855 106 Q CB 0.013 28.722 28.738 -0.049 0.000 0.918 106 Q HN 0.874 nan 8.270 nan 0.000 0.444 107 A N 0.193 122.893 122.820 -0.200 0.000 2.517 107 A HA 0.550 4.870 4.320 -0.000 0.000 0.297 107 A C -1.684 175.757 177.584 -0.238 0.000 1.050 107 A CA -0.606 51.264 52.037 -0.278 0.000 0.694 107 A CB 2.022 20.636 19.000 -0.643 0.000 1.277 107 A HN 0.006 nan 8.150 nan 0.000 0.400 108 V N 3.898 123.698 119.914 -0.191 0.000 2.540 108 V HA 0.764 4.884 4.120 -0.000 0.000 0.302 108 V C -1.083 174.936 176.094 -0.124 0.000 1.035 108 V CA -0.673 61.548 62.300 -0.132 0.000 0.873 108 V CB 1.198 32.964 31.823 -0.095 0.000 0.992 108 V HN 0.711 nan 8.190 nan 0.000 0.428 109 I N 6.577 127.087 120.570 -0.100 0.000 2.389 109 I HA 0.630 4.799 4.170 -0.000 0.000 0.288 109 I C 0.379 176.467 176.117 -0.049 0.000 0.999 109 I CA -0.666 60.592 61.300 -0.069 0.000 1.129 109 I CB 1.869 39.838 38.000 -0.051 0.000 1.288 109 I HN 0.741 nan 8.210 nan 0.000 0.444 110 A N 6.453 129.244 122.820 -0.047 0.000 2.302 110 A HA 0.364 4.684 4.320 -0.000 0.000 0.295 110 A C -1.179 176.417 177.584 0.020 0.000 1.235 110 A CA -0.095 51.909 52.037 -0.055 0.000 0.876 110 A CB 0.042 18.974 19.000 -0.113 0.000 1.133 110 A HN 0.593 nan 8.150 nan 0.000 0.533 111 Y N 2.649 122.884 120.300 -0.107 0.000 2.369 111 Y HA 0.506 5.056 4.550 -0.000 0.000 0.337 111 Y C 0.587 176.483 175.900 -0.006 0.000 0.961 111 Y CA 0.391 58.467 58.100 -0.041 0.000 1.186 111 Y CB 0.704 39.159 38.460 -0.009 0.000 1.139 111 Y HN 1.506 nan 8.280 nan 0.000 0.494 112 G N 3.143 111.712 108.800 -0.384 0.000 2.555 112 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 112 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 112 G C 0.382 175.193 174.900 -0.147 0.000 1.275 112 G CA -0.363 44.559 45.100 -0.296 0.000 0.871 112 G HN 0.552 nan 8.290 nan 0.000 0.603 113 T N 0.001 114.539 114.554 -0.026 0.000 2.867 113 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 113 T C 2.581 177.354 174.700 0.121 0.000 1.057 113 T CA 2.385 64.539 62.100 0.089 0.000 1.136 113 T CB -0.379 68.663 68.868 0.289 0.000 0.874 113 T HN 0.700 nan 8.240 nan 0.000 0.466 114 C N 1.490 120.864 119.300 0.123 0.000 2.436 114 C HA 0.041 4.501 4.460 -0.000 0.000 0.277 114 C C 3.169 178.188 174.990 0.049 0.000 1.241 114 C CA 0.537 59.625 59.018 0.117 0.000 1.721 114 C CB -1.372 26.432 27.740 0.107 0.000 2.043 114 C HN 0.647 nan 8.230 nan 0.000 0.472 115 A N 0.163 122.978 122.820 -0.008 0.000 1.873 115 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 115 A C 2.178 179.699 177.584 -0.105 0.000 1.186 115 A CA 2.416 54.427 52.037 -0.042 0.000 0.616 115 A CB -1.142 17.825 19.000 -0.055 0.000 0.823 115 A HN 0.570 nan 8.150 nan 0.000 0.442 116 T N -0.572 113.845 114.554 -0.228 0.000 2.595 116 T HA -0.098 4.252 4.350 -0.000 0.000 0.264 116 T C 1.039 175.465 174.700 -0.457 0.000 1.058 116 T CA 1.887 63.673 62.100 -0.523 0.000 1.166 116 T CB -0.355 67.954 68.868 -0.932 0.000 0.863 116 T HN 0.424 nan 8.240 nan 0.000 0.415 117 F N -0.269 119.705 119.950 0.040 0.000 2.706 117 F HA 0.524 5.051 4.527 -0.000 0.000 0.313 117 F C 1.789 177.630 175.800 0.068 0.000 1.096 117 F CA -0.141 57.889 58.000 0.050 0.000 1.219 117 F CB 0.264 39.301 39.000 0.062 0.000 1.051 117 F HN 0.403 nan 8.300 nan 0.000 0.568 118 G N -0.366 108.556 108.800 0.203 0.000 2.491 118 G HA2 0.115 4.075 3.960 -0.000 0.000 0.203 118 G HA3 0.115 4.075 3.960 -0.000 0.000 0.203 118 G C 0.938 175.938 174.900 0.166 0.000 1.052 118 G CA -0.062 45.131 45.100 0.155 0.000 0.675 118 G HN 1.022 nan 8.290 nan 0.000 0.504 119 G N -1.103 107.854 108.800 0.261 0.000 2.697 119 G HA2 0.040 4.000 3.960 -0.000 0.000 0.240 119 G HA3 0.040 4.000 3.960 -0.000 0.000 0.240 119 G C 1.339 176.374 174.900 0.224 0.000 1.346 119 G CA 1.656 46.966 45.100 0.350 0.000 0.887 119 G HN 1.766 nan 8.290 nan 0.000 0.569 120 V N 1.232 121.218 119.914 0.120 0.000 2.313 120 V HA -0.275 3.844 4.120 -0.000 0.000 0.253 120 V C 2.915 178.751 176.094 -0.430 0.000 1.070 120 V CA 3.616 65.525 62.300 -0.651 0.000 1.057 120 V CB -0.453 30.999 31.823 -0.618 0.000 0.653 120 V HN 0.985 nan 8.190 nan 0.000 0.450 121 Q N -0.288 119.402 119.800 -0.185 0.000 2.432 121 Q HA 0.106 4.446 4.340 -0.000 0.000 0.205 121 Q C 1.811 177.750 176.000 -0.102 0.000 0.945 121 Q CA 1.354 57.069 55.803 -0.146 0.000 0.924 121 Q CB -0.271 28.413 28.738 -0.090 0.000 1.016 121 Q HN 0.659 nan 8.270 nan 0.000 0.503 122 A N 0.980 123.768 122.820 -0.053 0.000 2.218 122 A HA 0.492 4.812 4.320 -0.000 0.000 0.209 122 A C 1.211 178.777 177.584 -0.030 0.000 1.168 122 A CA 0.336 52.364 52.037 -0.015 0.000 0.804 122 A CB -0.186 18.841 19.000 0.045 0.000 0.834 122 A HN 0.440 nan 8.150 nan 0.000 0.482 123 A N 0.674 123.446 122.820 -0.080 0.000 2.483 123 A HA 0.320 4.639 4.320 -0.000 0.000 0.238 123 A C 0.672 178.210 177.584 -0.078 0.000 1.070 123 A CA -0.161 51.831 52.037 -0.075 0.000 0.770 123 A CB -0.054 18.839 19.000 -0.178 0.000 1.008 123 A HN 0.489 nan 8.150 nan 0.000 0.497 124 K N 2.659 123.029 120.400 -0.050 0.000 2.550 124 K HA 0.012 4.332 4.320 -0.000 0.000 0.280 124 K C -1.381 175.178 176.600 -0.067 0.000 0.987 124 K CA -0.365 55.892 56.287 -0.050 0.000 1.048 124 K CB 0.434 32.912 32.500 -0.036 0.000 0.879 124 K HN 0.571 nan 8.250 nan 0.000 0.491 125 P HA -0.017 nan 4.420 nan 0.000 0.253 125 P C -0.954 176.310 177.300 -0.060 0.000 1.260 125 P CA 0.178 63.245 63.100 -0.054 0.000 0.800 125 P CB -0.242 31.427 31.700 -0.051 0.000 1.162 126 N N 1.123 119.777 118.700 -0.077 0.000 2.671 126 N HA -0.094 4.646 4.740 -0.000 0.000 0.261 126 N C -1.404 174.044 175.510 -0.104 0.000 1.053 126 N CA -0.203 52.799 53.050 -0.081 0.000 0.732 126 N CB -0.078 38.382 38.487 -0.046 0.000 0.887 126 N HN 0.182 nan 8.380 nan 0.000 0.546 127 P HA -0.166 nan 4.420 nan 0.000 0.223 127 P C 0.939 178.036 177.300 -0.338 0.000 1.144 127 P CA 1.633 64.606 63.100 -0.212 0.000 0.783 127 P CB -0.000 31.554 31.700 -0.243 0.000 0.771 128 T N -5.858 108.513 114.554 -0.305 0.000 3.085 128 T HA 0.399 4.749 4.350 -0.000 0.000 0.264 128 T C 1.196 175.884 174.700 -0.020 0.000 1.019 128 T CA 0.225 62.159 62.100 -0.277 0.000 0.910 128 T CB -0.824 67.879 68.868 -0.275 0.000 1.059 128 T HN 0.188 nan 8.240 nan 0.000 0.542 129 G N 1.780 110.564 108.800 -0.026 0.000 2.395 129 G HA2 0.026 3.986 3.960 -0.000 0.000 0.292 129 G HA3 0.026 3.986 3.960 -0.000 0.000 0.292 129 G C 0.256 175.174 174.900 0.031 0.000 0.953 129 G CA -0.067 45.042 45.100 0.015 0.000 1.207 129 G HN 1.196 nan 8.290 nan 0.000 0.503 130 A N 0.299 123.129 122.820 0.016 0.000 2.354 130 A HA 0.788 5.108 4.320 -0.000 0.000 0.269 130 A C 0.575 178.186 177.584 0.045 0.000 1.109 130 A CA 0.080 52.137 52.037 0.034 0.000 0.800 130 A CB 0.845 19.857 19.000 0.019 0.000 1.045 130 A HN 0.595 nan 8.150 nan 0.000 0.489 131 K N 0.948 121.382 120.400 0.057 0.000 2.480 131 K HA 0.580 4.900 4.320 -0.000 0.000 0.258 131 K C 0.312 176.953 176.600 0.069 0.000 0.990 131 K CA -0.625 55.702 56.287 0.067 0.000 0.857 131 K CB 1.979 34.517 32.500 0.064 0.000 1.384 131 K HN 0.790 nan 8.250 nan 0.000 0.446 132 G N -0.081 108.768 108.800 0.081 0.000 2.653 132 G HA2 0.200 4.160 3.960 -0.000 0.000 0.265 132 G HA3 0.200 4.160 3.960 -0.000 0.000 0.265 132 G C 0.977 175.899 174.900 0.037 0.000 1.237 132 G CA -0.594 44.539 45.100 0.055 0.000 0.946 132 G HN 0.255 nan 8.290 nan 0.000 0.522 133 V N 0.660 120.576 119.914 0.004 0.000 2.261 133 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 133 V C 2.623 178.726 176.094 0.014 0.000 1.047 133 V CA 2.253 64.554 62.300 0.002 0.000 1.015 133 V CB -0.899 30.908 31.823 -0.028 0.000 0.642 133 V HN 0.751 nan 8.190 nan 0.000 0.446 134 N N -0.185 118.520 118.700 0.010 0.000 2.272 134 N HA -0.229 4.511 4.740 -0.000 0.000 0.185 134 N C 1.516 177.056 175.510 0.051 0.000 1.014 134 N CA 1.419 54.483 53.050 0.023 0.000 0.870 134 N CB -0.129 38.373 38.487 0.025 0.000 0.975 134 N HN 0.511 nan 8.380 nan 0.000 0.433 135 D N 0.391 120.829 120.400 0.064 0.000 2.137 135 D HA 0.061 4.700 4.640 -0.000 0.000 0.202 135 D C 1.743 178.095 176.300 0.086 0.000 0.970 135 D CA 0.685 54.730 54.000 0.074 0.000 0.837 135 D CB 0.017 40.864 40.800 0.079 0.000 0.981 135 D HN 0.215 nan 8.370 nan 0.000 0.475 136 A N -0.571 122.300 122.820 0.086 0.000 2.169 136 A HA 0.152 4.472 4.320 -0.000 0.000 0.212 136 A C 1.487 179.183 177.584 0.187 0.000 1.153 136 A CA 0.488 52.592 52.037 0.112 0.000 0.756 136 A CB -0.051 19.001 19.000 0.088 0.000 0.813 136 A HN 0.314 nan 8.150 nan 0.000 0.471 137 L N -1.571 119.728 121.223 0.127 0.000 3.229 137 L HA 0.203 4.543 4.340 -0.000 0.000 0.286 137 L C 1.621 178.483 176.870 -0.013 0.000 1.239 137 L CA -0.032 54.831 54.840 0.038 0.000 1.035 137 L CB 0.123 42.157 42.059 -0.042 0.000 1.408 137 L HN 0.318 nan 8.230 nan 0.000 0.593 138 K N 1.460 121.919 120.400 0.097 0.000 2.074 138 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 138 K C 1.950 178.588 176.600 0.063 0.000 1.048 138 K CA 2.355 58.683 56.287 0.067 0.000 0.926 138 K CB -0.098 32.456 32.500 0.089 0.000 0.713 138 K HN 0.653 nan 8.250 nan 0.000 0.444 139 H N -1.100 117.974 119.070 0.007 0.000 2.568 139 H HA 0.009 4.565 4.556 -0.000 0.000 0.281 139 H C 0.986 176.316 175.328 0.004 0.000 1.028 139 H CA 0.785 56.837 56.048 0.006 0.000 1.199 139 H CB -0.032 29.734 29.762 0.007 0.000 1.352 139 H HN 0.184 nan 8.280 nan 0.000 0.605 140 L N -0.216 120.800 121.223 -0.344 0.000 3.069 140 L HA 0.391 4.731 4.340 -0.000 0.000 0.271 140 L C 1.351 178.139 176.870 -0.136 0.000 1.201 140 L CA 0.148 54.821 54.840 -0.279 0.000 1.015 140 L CB 0.797 42.626 42.059 -0.382 0.000 1.371 140 L HN 0.609 nan 8.230 nan 0.000 0.574 141 G N 0.921 109.669 108.800 -0.087 0.000 2.168 141 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.263 141 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.263 141 G C 0.329 175.198 174.900 -0.051 0.000 0.977 141 G CA 0.265 45.335 45.100 -0.050 0.000 0.659 141 G HN 0.153 nan 8.290 nan 0.000 0.533 142 V N 0.666 120.540 119.914 -0.066 0.000 2.397 142 V HA 0.405 4.525 4.120 -0.000 0.000 0.262 142 V C 0.658 176.728 176.094 -0.040 0.000 1.047 142 V CA 0.502 62.768 62.300 -0.057 0.000 1.003 142 V CB 1.190 32.975 31.823 -0.063 0.000 1.037 142 V HN 0.303 nan 8.190 nan 0.000 0.480 143 K N 5.156 125.532 120.400 -0.040 0.000 2.499 143 K HA 0.613 4.932 4.320 -0.000 0.000 0.215 143 K C 0.065 176.637 176.600 -0.046 0.000 1.041 143 K CA -0.139 56.129 56.287 -0.031 0.000 1.031 143 K CB 0.848 33.336 32.500 -0.021 0.000 1.479 143 K HN 0.721 nan 8.250 nan 0.000 0.518 144 A N 3.695 126.483 122.820 -0.053 0.000 2.366 144 A HA 0.389 4.709 4.320 -0.000 0.000 0.249 144 A C -0.040 177.501 177.584 -0.071 0.000 1.084 144 A CA -0.419 51.576 52.037 -0.070 0.000 0.794 144 A CB 0.114 19.071 19.000 -0.073 0.000 1.034 144 A HN 0.729 nan 8.150 nan 0.000 0.491 145 I N 1.994 122.517 120.570 -0.080 0.000 2.441 145 I HA 0.043 4.213 4.170 -0.000 0.000 0.287 145 I C 0.731 176.806 176.117 -0.070 0.000 1.049 145 I CA -0.405 60.858 61.300 -0.063 0.000 1.381 145 I CB 0.849 38.814 38.000 -0.059 0.000 1.409 145 I HN 0.730 nan 8.210 nan 0.000 0.523 146 N N 6.062 124.704 118.700 -0.097 0.000 2.178 146 N HA 0.161 4.901 4.740 -0.000 0.000 0.189 146 N C 0.547 175.960 175.510 -0.161 0.000 1.048 146 N CA 0.662 53.598 53.050 -0.190 0.000 0.855 146 N CB 0.025 38.318 38.487 -0.324 0.000 1.028 146 N HN 0.524 nan 8.380 nan 0.000 0.441 147 I N 0.309 120.791 120.570 -0.147 0.000 7.533 147 I HA -0.246 3.924 4.170 -0.000 0.000 0.126 147 I C -0.276 175.803 176.117 -0.063 0.000 1.830 147 I CA -0.341 61.004 61.300 0.076 0.000 2.068 147 I CB -1.405 36.773 38.000 0.296 0.000 3.648 147 I HN 0.118 nan 8.210 nan 0.000 0.179 148 A N 3.969 126.609 122.820 -0.299 0.000 2.271 148 A HA 0.936 5.256 4.320 -0.000 0.000 0.288 148 A C 0.719 178.387 177.584 0.139 0.000 1.094 148 A CA 0.472 52.423 52.037 -0.144 0.000 0.828 148 A CB 1.289 20.210 19.000 -0.132 0.000 1.091 148 A HN 1.662 nan 8.150 nan 0.000 0.493 149 G N -2.240 106.595 108.800 0.060 0.000 2.345 149 G HA2 0.375 4.335 3.960 -0.000 0.000 0.310 149 G HA3 0.375 4.335 3.960 -0.000 0.000 0.310 149 G C -1.107 173.791 174.900 -0.004 0.000 1.476 149 G CA 0.053 45.189 45.100 0.059 0.000 0.978 149 G HN 1.754 nan 8.290 nan 0.000 0.656 150 C N 3.106 122.397 119.300 -0.015 0.000 3.498 150 C HA 0.666 5.125 4.460 -0.000 0.000 0.218 150 C C -1.627 173.363 174.990 -0.001 0.000 1.284 150 C CA -1.006 58.027 59.018 0.025 0.000 1.343 150 C CB -0.876 26.931 27.740 0.110 0.000 1.825 150 C HN 0.778 nan 8.230 nan 0.000 0.518 151 P HA 0.535 nan 4.420 nan 0.000 0.278 151 P C -2.912 174.407 177.300 0.032 0.000 1.258 151 P CA -1.294 61.801 63.100 -0.008 0.000 0.811 151 P CB 0.487 32.216 31.700 0.047 0.000 1.063 152 P HA 0.099 nan 4.420 nan 0.000 0.272 152 P C 0.023 177.465 177.300 0.236 0.000 1.240 152 P CA -0.250 62.890 63.100 0.067 0.000 0.791 152 P CB 0.287 31.935 31.700 -0.087 0.000 0.978 153 N N 2.215 121.022 118.700 0.179 0.000 2.470 153 N HA 0.039 4.779 4.740 -0.000 0.000 0.268 153 N C -1.347 174.234 175.510 0.118 0.000 1.136 153 N CA -1.708 51.380 53.050 0.063 0.000 0.961 153 N CB 0.387 38.682 38.487 -0.320 0.000 1.067 153 N HN 0.222 nan 8.380 nan 0.000 0.468 154 P HA -0.205 nan 4.420 nan 0.000 0.217 154 P C 1.195 178.522 177.300 0.044 0.000 1.148 154 P CA 1.200 64.392 63.100 0.153 0.000 0.828 154 P CB -0.051 31.733 31.700 0.139 0.000 0.783 155 Y N 1.887 122.102 120.300 -0.141 0.000 2.256 155 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 155 Y C 1.885 177.547 175.900 -0.397 0.000 1.155 155 Y CA 1.710 59.684 58.100 -0.210 0.000 1.203 155 Y CB -0.950 37.377 38.460 -0.223 0.000 0.980 155 Y HN -0.113 nan 8.280 nan 0.000 0.530 156 N N 0.101 118.633 118.700 -0.280 0.000 2.331 156 N HA -0.110 4.629 4.740 -0.000 0.000 0.180 156 N C 1.704 176.985 175.510 -0.382 0.000 1.019 156 N CA 1.144 53.732 53.050 -0.771 0.000 0.881 156 N CB -0.448 37.715 38.487 -0.539 0.000 0.972 156 N HN 0.429 nan 8.380 nan 0.000 0.435 157 L N 0.608 121.754 121.223 -0.129 0.000 2.007 157 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 157 L C 1.923 178.720 176.870 -0.122 0.000 1.073 157 L CA 1.243 56.012 54.840 -0.119 0.000 0.744 157 L CB -0.780 41.081 42.059 -0.331 0.000 0.898 157 L HN -0.136 nan 8.230 nan 0.000 0.435 158 V N 0.611 120.435 119.914 -0.151 0.000 2.324 158 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 158 V C 2.610 178.644 176.094 -0.099 0.000 1.060 158 V CA 1.966 64.191 62.300 -0.125 0.000 1.042 158 V CB -1.877 29.851 31.823 -0.157 0.000 0.650 158 V HN 0.664 nan 8.190 nan 0.000 0.450 159 G N -0.964 107.730 108.800 -0.177 0.000 2.448 159 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 159 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 159 G C 1.644 176.701 174.900 0.261 0.000 1.127 159 G CA 1.435 46.555 45.100 0.034 0.000 0.766 159 G HN 0.503 nan 8.290 nan 0.000 0.552 160 T N 1.101 115.790 114.554 0.226 0.000 2.809 160 T HA 0.064 4.414 4.350 -0.000 0.000 0.260 160 T C 2.408 177.249 174.700 0.235 0.000 1.039 160 T CA 0.619 62.876 62.100 0.260 0.000 1.141 160 T CB -0.073 68.917 68.868 0.203 0.000 0.869 160 T HN 0.236 nan 8.240 nan 0.000 0.437 161 I N 1.003 121.662 120.570 0.149 0.000 2.142 161 I HA -0.147 4.023 4.170 -0.000 0.000 0.240 161 I C 2.485 178.716 176.117 0.190 0.000 1.078 161 I CA 0.978 62.377 61.300 0.164 0.000 1.343 161 I CB -0.580 37.472 38.000 0.087 0.000 1.046 161 I HN 0.052 nan 8.210 nan 0.000 0.405 162 V N 0.292 120.283 119.914 0.128 0.000 2.469 162 V HA -0.321 3.798 4.120 -0.000 0.000 0.251 162 V C 2.312 178.479 176.094 0.122 0.000 1.064 162 V CA 2.014 64.369 62.300 0.092 0.000 1.066 162 V CB -0.779 31.070 31.823 0.044 0.000 0.667 162 V HN 0.441 nan 8.190 nan 0.000 0.461 163 Y N -0.755 119.596 120.300 0.085 0.000 2.263 163 Y HA -0.219 4.331 4.550 -0.000 0.000 0.292 163 Y C 2.340 178.305 175.900 0.109 0.000 1.130 163 Y CA 1.574 59.723 58.100 0.082 0.000 1.179 163 Y CB -0.359 38.159 38.460 0.096 0.000 0.998 163 Y HN 0.341 nan 8.280 nan 0.000 0.532 164 Y N 0.318 120.751 120.300 0.222 0.000 2.133 164 Y HA -0.203 4.347 4.550 -0.000 0.000 0.287 164 Y C 2.164 178.075 175.900 0.018 0.000 1.134 164 Y CA 1.794 59.974 58.100 0.133 0.000 1.133 164 Y CB -0.748 37.785 38.460 0.123 0.000 0.987 164 Y HN 0.110 nan 8.280 nan 0.000 0.502 165 L N 0.729 121.941 121.223 -0.017 0.000 2.081 165 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 165 L C 2.225 178.991 176.870 -0.173 0.000 1.080 165 L CA 2.300 57.070 54.840 -0.117 0.000 0.754 165 L CB -0.641 41.414 42.059 -0.007 0.000 0.893 165 L HN 0.341 nan 8.230 nan 0.000 0.433 166 K N -1.891 118.410 120.400 -0.166 0.000 2.404 166 K HA 0.057 4.377 4.320 -0.000 0.000 0.194 166 K C 0.898 177.353 176.600 -0.241 0.000 1.023 166 K CA 0.378 56.556 56.287 -0.182 0.000 1.094 166 K CB 0.241 32.645 32.500 -0.160 0.000 0.841 166 K HN 0.288 nan 8.250 nan 0.000 0.523 167 N N 0.820 119.340 118.700 -0.300 0.000 2.166 167 N HA 0.022 4.762 4.740 -0.000 0.000 0.222 167 N C -0.633 174.735 175.510 -0.238 0.000 1.282 167 N CA -0.023 52.860 53.050 -0.278 0.000 0.890 167 N CB 0.754 39.008 38.487 -0.387 0.000 1.114 167 N HN -0.051 nan 8.380 nan 0.000 0.494 168 K N 0.796 120.946 120.400 -0.416 0.000 3.077 168 K HA -0.163 4.157 4.320 -0.000 0.000 0.264 168 K C -0.846 175.693 176.600 -0.102 0.000 1.008 168 K CA 0.723 56.730 56.287 -0.467 0.000 0.740 168 K CB -1.384 30.956 32.500 -0.266 0.000 1.273 168 K HN 0.496 nan 8.250 nan 0.000 0.477 169 A N -1.553 121.331 122.820 0.107 0.000 2.540 169 A HA 0.841 5.161 4.320 -0.000 0.000 0.291 169 A C -1.166 176.700 177.584 0.470 0.000 1.083 169 A CA -0.442 51.768 52.037 0.289 0.000 0.650 169 A CB 0.862 19.957 19.000 0.159 0.000 1.292 169 A HN 0.503 nan 8.150 nan 0.000 0.435 170 A N 0.617 123.628 122.820 0.317 0.000 2.279 170 A HA 0.807 5.127 4.320 -0.000 0.000 0.303 170 A C -1.205 176.479 177.584 0.168 0.000 1.108 170 A CA -1.121 51.053 52.037 0.228 0.000 0.830 170 A CB -0.065 18.983 19.000 0.079 0.000 1.106 170 A HN 0.617 nan 8.150 nan 0.000 0.493 171 P HA -0.026 nan 4.420 nan 0.000 0.208 171 P C 0.030 177.214 177.300 -0.194 0.000 1.203 171 P CA 1.062 63.805 63.100 -0.596 0.000 0.920 171 P CB 0.277 31.404 31.700 -0.955 0.000 0.769 172 E N -1.608 118.500 120.200 -0.154 0.000 3.127 172 E HA 0.326 4.676 4.350 -0.000 0.000 0.338 172 E C -1.909 174.659 176.600 -0.054 0.000 1.049 172 E CA -0.445 55.913 56.400 -0.070 0.000 0.864 172 E CB 0.544 30.205 29.700 -0.064 0.000 1.247 172 E HN -0.170 nan 8.360 nan 0.000 0.452 173 L N 3.473 124.683 121.223 -0.020 0.000 2.330 173 L HA 0.484 4.824 4.340 -0.000 0.000 0.271 173 L C 0.100 176.976 176.870 0.010 0.000 1.013 173 L CA -0.405 54.434 54.840 -0.002 0.000 0.816 173 L CB 1.311 43.368 42.059 -0.002 0.000 1.287 173 L HN 0.623 nan 8.230 nan 0.000 0.435 174 D N -0.775 119.638 120.400 0.022 0.000 2.466 174 D HA 0.218 4.858 4.640 -0.000 0.000 0.262 174 D C 0.818 177.133 176.300 0.025 0.000 1.177 174 D CA -0.546 53.469 54.000 0.026 0.000 1.035 174 D CB 0.310 41.135 40.800 0.042 0.000 1.105 174 D HN 0.330 nan 8.370 nan 0.000 0.551 175 S N -1.016 114.699 115.700 0.024 0.000 2.444 175 S HA -0.119 4.351 4.470 -0.000 0.000 0.244 175 S C 1.395 176.018 174.600 0.038 0.000 1.025 175 S CA 0.769 58.983 58.200 0.023 0.000 0.995 175 S CB -0.231 62.977 63.200 0.013 0.000 0.781 175 S HN 0.435 nan 8.310 nan 0.000 0.496 176 L N 0.780 122.038 121.223 0.057 0.000 2.667 176 L HA 0.315 4.655 4.340 -0.000 0.000 0.232 176 L C 0.279 177.218 176.870 0.115 0.000 1.138 176 L CA 0.352 55.273 54.840 0.135 0.000 0.921 176 L CB -1.433 40.756 42.059 0.217 0.000 1.180 176 L HN 0.193 nan 8.230 nan 0.000 0.487 177 N N 1.138 119.863 118.700 0.041 0.000 2.815 177 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 177 N C -0.021 175.465 175.510 -0.040 0.000 1.110 177 N CA 0.540 53.590 53.050 0.000 0.000 0.699 177 N CB -0.611 37.871 38.487 -0.007 0.000 1.040 177 N HN 0.375 nan 8.380 nan 0.000 0.555 178 R N -0.060 120.412 120.500 -0.046 0.000 2.589 178 R HA 0.489 4.829 4.340 -0.000 0.000 0.293 178 R C -2.549 173.789 176.300 0.064 0.000 0.963 178 R CA -1.839 54.200 56.100 -0.101 0.000 0.905 178 R CB 1.253 31.325 30.300 -0.379 0.000 1.144 178 R HN -0.079 nan 8.270 nan 0.000 0.459 179 P HA -0.002 nan 4.420 nan 0.000 0.266 179 P C 0.176 177.566 177.300 0.151 0.000 1.215 179 P CA 0.394 63.577 63.100 0.139 0.000 0.763 179 P CB 0.717 32.538 31.700 0.203 0.000 0.806 180 T N 3.200 117.763 114.554 0.015 0.000 2.897 180 T HA -0.194 4.155 4.350 -0.000 0.000 0.271 180 T C 1.552 176.203 174.700 -0.080 0.000 1.084 180 T CA 1.524 63.627 62.100 0.004 0.000 1.123 180 T CB -0.548 68.302 68.868 -0.031 0.000 0.865 180 T HN 0.526 nan 8.240 nan 0.000 0.496 181 M N -0.871 118.573 119.600 -0.261 0.000 2.254 181 M HA 0.119 4.599 4.480 -0.000 0.000 0.265 181 M C 1.294 177.327 176.300 -0.444 0.000 1.066 181 M CA 1.740 56.775 55.300 -0.442 0.000 1.123 181 M CB -0.542 31.643 32.600 -0.691 0.000 1.388 181 M HN 0.120 nan 8.290 nan 0.000 0.425 182 F N -0.596 119.318 119.950 -0.061 0.000 2.622 182 F HA 0.314 4.841 4.527 -0.000 0.000 0.288 182 F C 0.743 176.215 175.800 -0.546 0.000 1.120 182 F CA -0.054 57.770 58.000 -0.293 0.000 1.423 182 F CB 0.004 38.783 39.000 -0.368 0.000 1.127 182 F HN -0.021 nan 8.300 nan 0.000 0.588 183 F N -0.753 119.274 119.950 0.129 0.000 2.791 183 F HA 0.422 4.948 4.527 -0.000 0.000 0.308 183 F C 1.719 177.537 175.800 0.031 0.000 1.138 183 F CA -0.451 57.596 58.000 0.079 0.000 1.294 183 F CB -0.009 39.049 39.000 0.096 0.000 0.975 183 F HN -0.077 nan 8.300 nan 0.000 0.512 184 G N -0.233 108.629 108.800 0.104 0.000 3.233 184 G HA2 0.184 4.143 3.960 -0.000 0.000 0.227 184 G HA3 0.184 4.143 3.960 -0.000 0.000 0.227 184 G C 0.334 175.253 174.900 0.033 0.000 1.175 184 G CA 0.230 45.365 45.100 0.058 0.000 0.781 184 G HN 0.276 nan 8.290 nan 0.000 0.542 185 Q N -0.021 119.797 119.800 0.031 0.000 2.379 185 Q HA 0.338 4.678 4.340 -0.000 0.000 0.278 185 Q C -0.742 175.273 176.000 0.024 0.000 1.068 185 Q CA -0.705 55.105 55.803 0.010 0.000 0.816 185 Q CB 2.188 30.909 28.738 -0.029 0.000 1.387 185 Q HN 0.227 nan 8.270 nan 0.000 0.413 186 T N -2.124 112.448 114.554 0.030 0.000 2.913 186 T HA 0.134 4.484 4.350 -0.000 0.000 0.297 186 T C 1.286 176.006 174.700 0.033 0.000 1.029 186 T CA -0.357 61.773 62.100 0.051 0.000 1.104 186 T CB 1.044 69.958 68.868 0.075 0.000 0.964 186 T HN 0.532 nan 8.240 nan 0.000 0.532 187 V N 0.669 120.611 119.914 0.047 0.000 2.626 187 V HA -0.134 3.986 4.120 -0.000 0.000 0.252 187 V C 2.221 178.352 176.094 0.061 0.000 1.067 187 V CA 2.185 64.498 62.300 0.020 0.000 1.081 187 V CB -1.513 30.348 31.823 0.064 0.000 0.686 187 V HN 1.088 nan 8.190 nan 0.000 0.468 188 H N 2.380 121.447 119.070 -0.005 0.000 2.352 188 H HA -0.208 4.348 4.556 -0.000 0.000 0.299 188 H C 2.203 177.493 175.328 -0.063 0.000 1.097 188 H CA 2.457 58.480 56.048 -0.041 0.000 1.311 188 H CB -0.288 29.409 29.762 -0.109 0.000 1.377 188 H HN 0.803 nan 8.280 nan 0.000 0.504 189 E N -0.141 119.988 120.200 -0.119 0.000 2.511 189 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 189 E C 0.929 177.441 176.600 -0.147 0.000 1.066 189 E CA 0.718 57.015 56.400 -0.171 0.000 0.871 189 E CB 0.049 29.709 29.700 -0.067 0.000 0.863 189 E HN 0.683 nan 8.360 nan 0.000 0.520 190 Q N 0.222 119.943 119.800 -0.131 0.000 2.159 190 Q HA 0.219 4.559 4.340 -0.000 0.000 0.217 190 Q C -0.321 175.606 176.000 -0.121 0.000 0.818 190 Q CA -0.421 55.297 55.803 -0.141 0.000 1.008 190 Q CB 1.035 29.663 28.738 -0.184 0.000 1.148 190 Q HN 0.193 nan 8.270 nan 0.000 0.491 191 C N 1.684 120.945 119.300 -0.065 0.000 2.452 191 C HA 0.297 4.757 4.460 -0.000 0.000 0.379 191 C C -1.143 173.894 174.990 0.078 0.000 1.275 191 C CA -1.685 57.394 59.018 0.102 0.000 2.056 191 C CB 0.713 28.537 27.740 0.140 0.000 2.506 191 C HN 0.330 nan 8.230 nan 0.000 0.560 192 P HA -0.034 nan 4.420 nan 0.000 0.218 192 P C 0.921 178.238 177.300 0.028 0.000 1.149 192 P CA 1.232 64.392 63.100 0.100 0.000 0.817 192 P CB -0.019 31.787 31.700 0.177 0.000 0.785 193 R N -0.827 119.727 120.500 0.090 0.000 2.325 193 R HA 0.113 4.453 4.340 -0.000 0.000 0.214 193 R C 1.716 178.020 176.300 0.007 0.000 0.961 193 R CA -0.106 56.040 56.100 0.077 0.000 1.086 193 R CB -0.770 29.691 30.300 0.269 0.000 1.037 193 R HN 0.202 nan 8.270 nan 0.000 0.493 194 L N 1.890 123.076 121.223 -0.061 0.000 2.079 194 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 194 L C -0.963 175.867 176.870 -0.066 0.000 1.081 194 L CA 1.843 56.626 54.840 -0.095 0.000 0.752 194 L CB -0.536 41.404 42.059 -0.198 0.000 0.896 194 L HN 0.026 nan 8.230 nan 0.000 0.433 195 P HA -0.150 nan 4.420 nan 0.000 0.216 195 P C 1.137 178.312 177.300 -0.207 0.000 1.150 195 P CA 1.414 64.389 63.100 -0.207 0.000 0.837 195 P CB -0.153 31.367 31.700 -0.300 0.000 0.786 196 H N -1.863 117.090 119.070 -0.195 0.000 2.293 196 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 196 H C 1.940 177.044 175.328 -0.372 0.000 1.082 196 H CA 1.121 56.936 56.048 -0.388 0.000 1.308 196 H CB -1.372 28.159 29.762 -0.386 0.000 1.375 196 H HN 0.141 nan 8.280 nan 0.000 0.495 197 F N 2.178 122.033 119.950 -0.158 0.000 2.126 197 F HA -0.210 4.316 4.527 -0.000 0.000 0.299 197 F C 1.629 177.337 175.800 -0.154 0.000 1.096 197 F CA 1.602 59.517 58.000 -0.140 0.000 1.255 197 F CB -0.087 39.011 39.000 0.163 0.000 0.997 197 F HN 0.009 nan 8.300 nan 0.000 0.479 198 D N 0.024 120.472 120.400 0.080 0.000 2.350 198 D HA 0.004 4.644 4.640 -0.000 0.000 0.216 198 D C 1.152 177.368 176.300 -0.140 0.000 0.968 198 D CA 1.093 55.092 54.000 -0.003 0.000 0.894 198 D CB -0.162 40.663 40.800 0.041 0.000 0.909 198 D HN 0.314 nan 8.370 nan 0.000 0.520 199 A N -0.739 121.939 122.820 -0.236 0.000 2.676 199 A HA 0.551 4.871 4.320 -0.000 0.000 0.297 199 A C 1.424 178.801 177.584 -0.345 0.000 1.132 199 A CA 0.153 52.047 52.037 -0.237 0.000 0.972 199 A CB -0.220 18.659 19.000 -0.202 0.000 1.197 199 A HN 0.067 nan 8.150 nan 0.000 0.524 200 G N 0.207 108.706 108.800 -0.501 0.000 2.337 200 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.290 200 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.290 200 G C -0.019 174.408 174.900 -0.789 0.000 1.003 200 G CA 0.785 45.510 45.100 -0.624 0.000 0.825 200 G HN 0.693 nan 8.290 nan 0.000 0.509 201 E N -0.128 119.528 120.200 -0.905 0.000 1.932 201 E HA 0.436 4.786 4.350 -0.000 0.000 0.259 201 E C -0.132 176.021 176.600 -0.746 0.000 1.099 201 E CA -0.416 55.498 56.400 -0.811 0.000 0.970 201 E CB 0.106 29.098 29.700 -1.180 0.000 1.143 201 E HN 0.384 nan 8.360 nan 0.000 0.441 202 F N 0.787 120.774 119.950 0.061 0.000 2.432 202 F HA 0.528 5.055 4.527 -0.000 0.000 0.329 202 F C 0.696 176.662 175.800 0.276 0.000 1.076 202 F CA -1.254 56.848 58.000 0.170 0.000 1.018 202 F CB 1.002 40.078 39.000 0.127 0.000 1.201 202 F HN 0.157 nan 8.300 nan 0.000 0.489 203 A N 2.767 125.828 122.820 0.401 0.000 2.331 203 A HA 0.506 4.826 4.320 -0.000 0.000 0.283 203 A C -1.840 175.798 177.584 0.091 0.000 1.142 203 A CA -1.290 50.863 52.037 0.194 0.000 0.812 203 A CB 0.279 19.344 19.000 0.108 0.000 1.074 203 A HN 0.585 nan 8.150 nan 0.000 0.497 204 P HA 0.045 nan 4.420 nan 0.000 0.239 204 P C 0.134 177.359 177.300 -0.124 0.000 1.188 204 P CA 0.925 64.009 63.100 -0.027 0.000 0.794 204 P CB 0.319 32.014 31.700 -0.007 0.000 0.937 205 S N -2.434 113.161 115.700 -0.174 0.000 2.611 205 S HA 0.342 4.812 4.470 -0.000 0.000 0.268 205 S C 0.233 174.673 174.600 -0.267 0.000 1.156 205 S CA -0.654 57.378 58.200 -0.280 0.000 0.817 205 S CB -0.167 62.953 63.200 -0.133 0.000 1.122 205 S HN -0.230 nan 8.310 nan 0.000 0.466 206 F N 1.993 121.925 119.950 -0.029 0.000 2.146 206 F HA 0.053 4.579 4.527 -0.000 0.000 0.298 206 F C 2.713 178.492 175.800 -0.034 0.000 1.096 206 F CA 1.474 59.456 58.000 -0.031 0.000 1.275 206 F CB -0.283 38.690 39.000 -0.046 0.000 1.008 206 F HN 0.844 nan 8.300 nan 0.000 0.480 207 E N 1.552 121.828 120.200 0.128 0.000 2.478 207 E HA -0.061 4.289 4.350 -0.000 0.000 0.198 207 E C 0.688 177.288 176.600 0.001 0.000 1.046 207 E CA 0.600 57.032 56.400 0.054 0.000 0.870 207 E CB -0.830 28.892 29.700 0.037 0.000 0.818 207 E HN 0.378 nan 8.360 nan 0.000 0.527 208 S N 0.398 116.085 115.700 -0.022 0.000 2.589 208 S HA 0.058 4.528 4.470 -0.000 0.000 0.265 208 S C 0.930 175.472 174.600 -0.097 0.000 1.342 208 S CA -0.272 57.890 58.200 -0.063 0.000 1.005 208 S CB 1.444 64.597 63.200 -0.079 0.000 0.909 208 S HN 0.010 nan 8.310 nan 0.000 0.555 209 E N 0.949 121.066 120.200 -0.137 0.000 2.106 209 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 209 E C 2.111 178.518 176.600 -0.322 0.000 0.984 209 E CA 1.492 57.777 56.400 -0.191 0.000 0.806 209 E CB -0.188 29.397 29.700 -0.192 0.000 0.750 209 E HN 0.801 nan 8.360 nan 0.000 0.458 210 E N 0.004 119.964 120.200 -0.399 0.000 2.204 210 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 210 E C 1.890 178.275 176.600 -0.358 0.000 0.989 210 E CA 1.056 57.031 56.400 -0.709 0.000 0.824 210 E CB -0.302 28.970 29.700 -0.714 0.000 0.756 210 E HN 0.262 nan 8.360 nan 0.000 0.477 211 A N 2.324 125.056 122.820 -0.147 0.000 1.872 211 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 211 A C 2.334 179.906 177.584 -0.019 0.000 1.187 211 A CA 1.351 53.384 52.037 -0.007 0.000 0.614 211 A CB -0.590 18.438 19.000 0.045 0.000 0.826 211 A HN 0.204 nan 8.150 nan 0.000 0.442 212 R N 0.201 120.659 120.500 -0.072 0.000 2.127 212 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 212 R C 1.407 177.662 176.300 -0.075 0.000 1.134 212 R CA 1.844 57.908 56.100 -0.060 0.000 0.975 212 R CB -0.199 30.055 30.300 -0.076 0.000 0.865 212 R HN 0.479 nan 8.270 nan 0.000 0.447 213 K N -0.944 119.346 120.400 -0.183 0.000 2.444 213 K HA 0.101 4.421 4.320 -0.000 0.000 0.193 213 K C 0.574 177.240 176.600 0.110 0.000 1.024 213 K CA 0.536 56.722 56.287 -0.168 0.000 1.077 213 K CB 0.575 32.688 32.500 -0.645 0.000 0.833 213 K HN 0.441 nan 8.250 nan 0.000 0.517 214 G N 1.511 110.394 108.800 0.139 0.000 2.212 214 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.255 214 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.255 214 G C -0.325 174.808 174.900 0.388 0.000 1.062 214 G CA -0.415 44.847 45.100 0.270 0.000 0.815 214 G HN 0.301 nan 8.290 nan 0.000 0.497 215 W N -1.421 119.761 121.300 -0.198 0.000 2.049 215 W HA 0.399 5.059 4.660 -0.000 0.000 0.356 215 W C 1.551 178.068 176.519 -0.003 0.000 1.323 215 W CA -0.352 56.758 57.345 -0.391 0.000 1.336 215 W CB 0.631 29.938 29.460 -0.254 0.000 1.176 215 W HN 0.440 nan 8.180 nan 0.000 0.623 216 C N 3.075 122.508 119.300 0.222 0.000 2.662 216 C HA 0.099 4.558 4.460 -0.000 0.000 0.420 216 C C 1.219 176.473 174.990 0.441 0.000 1.314 216 C CA -0.090 59.156 59.018 0.380 0.000 1.963 216 C CB -0.881 27.135 27.740 0.461 0.000 2.686 216 C HN 0.594 nan 8.230 nan 0.000 0.609 217 L N 5.584 127.039 121.223 0.387 0.000 2.728 217 L HA 0.126 4.466 4.340 -0.000 0.000 0.235 217 L C 1.286 178.332 176.870 0.293 0.000 1.197 217 L CA -0.058 54.956 54.840 0.290 0.000 0.992 217 L CB -0.920 41.271 42.059 0.220 0.000 1.263 217 L HN 0.880 nan 8.230 nan 0.000 0.484 218 Y N 1.545 122.049 120.300 0.340 0.000 2.128 218 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 218 Y C 2.370 178.279 175.900 0.014 0.000 1.154 218 Y CA 1.942 60.170 58.100 0.212 0.000 1.149 218 Y CB 0.245 38.918 38.460 0.355 0.000 0.976 218 Y HN 0.200 nan 8.280 nan 0.000 0.505 219 E N -0.419 119.764 120.200 -0.029 0.000 2.265 219 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 219 E C 1.379 177.899 176.600 -0.134 0.000 0.996 219 E CA 0.935 57.245 56.400 -0.151 0.000 0.832 219 E CB -0.217 29.417 29.700 -0.110 0.000 0.756 219 E HN 0.360 nan 8.360 nan 0.000 0.491 220 L N -1.396 119.769 121.223 -0.097 0.000 2.592 220 L HA 0.283 4.623 4.340 -0.000 0.000 0.227 220 L C 1.317 178.210 176.870 0.038 0.000 1.127 220 L CA 0.911 55.696 54.840 -0.092 0.000 0.884 220 L CB 0.393 42.277 42.059 -0.291 0.000 1.065 220 L HN 0.200 nan 8.230 nan 0.000 0.457 221 G N -2.033 106.718 108.800 -0.083 0.000 2.159 221 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.170 221 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.170 221 G C 0.293 175.142 174.900 -0.085 0.000 1.007 221 G CA -0.193 44.853 45.100 -0.091 0.000 0.672 221 G HN 0.219 nan 8.290 nan 0.000 0.507 222 C N 2.041 121.303 119.300 -0.063 0.000 2.648 222 C HA 0.442 4.902 4.460 -0.000 0.000 0.406 222 C C 1.738 176.740 174.990 0.021 0.000 1.406 222 C CA 0.123 59.165 59.018 0.040 0.000 1.610 222 C CB -0.085 27.755 27.740 0.166 0.000 2.451 222 C HN 0.363 nan 8.230 nan 0.000 0.608 223 K N 4.012 124.435 120.400 0.039 0.000 2.444 223 K HA 0.082 4.402 4.320 -0.000 0.000 0.193 223 K C 2.019 178.652 176.600 0.055 0.000 1.024 223 K CA 0.787 57.098 56.287 0.040 0.000 1.077 223 K CB -0.558 31.963 32.500 0.035 0.000 0.833 223 K HN 0.968 nan 8.250 nan 0.000 0.517 224 G N 2.764 111.619 108.800 0.091 0.000 2.507 224 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.221 224 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.221 224 G C -1.077 173.865 174.900 0.070 0.000 1.119 224 G CA 0.535 45.707 45.100 0.119 0.000 0.751 224 G HN 0.312 nan 8.290 nan 0.000 0.574 225 P HA 0.052 nan 4.420 nan 0.000 0.223 225 P C 1.157 178.436 177.300 -0.036 0.000 1.151 225 P CA 1.087 64.079 63.100 -0.180 0.000 0.787 225 P CB 0.161 31.662 31.700 -0.331 0.000 0.788 226 V N -5.633 114.287 119.914 0.009 0.000 2.915 226 V HA 0.396 4.516 4.120 -0.000 0.000 0.364 226 V C -0.199 175.909 176.094 0.024 0.000 1.354 226 V CA -0.229 62.082 62.300 0.019 0.000 1.213 226 V CB -0.320 31.517 31.823 0.023 0.000 1.268 226 V HN -0.206 nan 8.190 nan 0.000 0.557 227 T N 3.167 117.742 114.554 0.035 0.000 2.876 227 T HA 0.711 5.061 4.350 -0.000 0.000 0.289 227 T C -0.518 174.225 174.700 0.071 0.000 1.014 227 T CA -0.343 61.780 62.100 0.039 0.000 0.986 227 T CB 1.961 70.842 68.868 0.022 0.000 1.021 227 T HN 0.191 nan 8.240 nan 0.000 0.458 228 M N 3.646 123.313 119.600 0.112 0.000 2.114 228 M HA 0.519 4.999 4.480 -0.000 0.000 0.332 228 M C -0.104 176.353 176.300 0.262 0.000 1.014 228 M CA -0.435 54.969 55.300 0.174 0.000 0.956 228 M CB 0.204 32.937 32.600 0.222 0.000 1.551 228 M HN 0.736 nan 8.290 nan 0.000 0.427 229 N N 1.470 120.230 118.700 0.100 0.000 3.355 229 N HA 0.251 4.991 4.740 -0.000 0.000 0.238 229 N C -0.826 174.580 175.510 -0.174 0.000 1.466 229 N CA -0.477 52.548 53.050 -0.042 0.000 0.882 229 N CB 1.769 40.275 38.487 0.032 0.000 1.406 229 N HN 0.783 nan 8.380 nan 0.000 0.500 230 N N -0.232 118.293 118.700 -0.291 0.000 2.328 230 N HA 0.181 4.921 4.740 -0.000 0.000 0.247 230 N C 0.442 175.695 175.510 -0.427 0.000 1.165 230 N CA -0.441 52.417 53.050 -0.320 0.000 0.873 230 N CB 0.071 38.384 38.487 -0.290 0.000 1.125 230 N HN 0.324 nan 8.380 nan 0.000 0.513 231 C N 1.532 120.585 119.300 -0.412 0.000 2.367 231 C HA -0.105 4.355 4.460 -0.000 0.000 0.276 231 C C 0.304 174.694 174.990 -1.001 0.000 1.195 231 C CA 1.011 59.690 59.018 -0.565 0.000 1.756 231 C CB -1.333 26.246 27.740 -0.269 0.000 2.046 231 C HN 0.505 nan 8.230 nan 0.000 0.453 232 P HA -0.170 nan 4.420 nan 0.000 0.216 232 P C 1.358 178.219 177.300 -0.732 0.000 1.150 232 P CA 1.811 63.988 63.100 -1.539 0.000 0.837 232 P CB -0.147 30.856 31.700 -1.162 0.000 0.786 233 K N -0.795 119.289 120.400 -0.527 0.000 2.076 233 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 233 K C 2.012 178.393 176.600 -0.366 0.000 1.051 233 K CA 1.007 57.078 56.287 -0.361 0.000 0.949 233 K CB -0.103 32.221 32.500 -0.294 0.000 0.726 233 K HN -0.037 nan 8.250 nan 0.000 0.443 234 I N 1.292 121.583 120.570 -0.465 0.000 3.035 234 I HA -0.006 4.164 4.170 -0.000 0.000 0.271 234 I C 0.273 176.124 176.117 -0.443 0.000 1.190 234 I CA 0.611 61.606 61.300 -0.508 0.000 1.472 234 I CB -0.738 36.842 38.000 -0.700 0.000 1.116 234 I HN 0.213 nan 8.210 nan 0.000 0.443 235 K N -0.129 119.994 120.400 -0.462 0.000 0.920 235 K HA -0.231 4.088 4.320 -0.000 0.000 0.792 235 K C -0.882 175.486 176.600 -0.387 0.000 1.965 235 K CA 0.805 56.936 56.287 -0.260 0.000 1.409 235 K CB -0.824 31.642 32.500 -0.056 0.000 2.594 235 K HN -0.044 nan 8.250 nan 0.000 0.329 236 F N 0.834 120.788 119.950 0.008 0.000 2.508 236 F HA 0.312 4.839 4.527 -0.000 0.000 0.325 236 F C 0.961 176.743 175.800 -0.031 0.000 1.090 236 F CA -0.624 57.372 58.000 -0.006 0.000 0.945 236 F CB 1.399 40.419 39.000 0.032 0.000 1.156 236 F HN 0.567 nan 8.300 nan 0.000 0.463 237 N N 2.359 121.126 118.700 0.112 0.000 2.708 237 N HA -0.291 4.449 4.740 -0.000 0.000 0.249 237 N C -0.177 175.263 175.510 -0.117 0.000 1.097 237 N CA 0.815 53.864 53.050 -0.001 0.000 0.710 237 N CB -0.944 37.569 38.487 0.044 0.000 1.032 237 N HN 0.743 nan 8.380 nan 0.000 0.551 238 Q N -3.082 116.619 119.800 -0.165 0.000 2.461 238 Q HA -0.209 4.131 4.340 -0.000 0.000 0.264 238 Q C 0.851 176.784 176.000 -0.113 0.000 1.085 238 Q CA 2.000 57.674 55.803 -0.215 0.000 1.006 238 Q CB -1.955 26.512 28.738 -0.451 0.000 1.437 238 Q HN 0.689 nan 8.270 nan 0.000 0.514 239 T N -3.734 110.802 114.554 -0.030 0.000 3.367 239 T HA 0.203 4.552 4.350 -0.000 0.000 0.273 239 T C -0.232 174.515 174.700 0.077 0.000 0.879 239 T CA 0.562 62.669 62.100 0.012 0.000 0.952 239 T CB 0.349 69.215 68.868 -0.004 0.000 1.236 239 T HN 0.232 nan 8.240 nan 0.000 0.532 240 N N -0.623 118.159 118.700 0.136 0.000 2.902 240 N HA 0.646 5.386 4.740 -0.000 0.000 0.268 240 N C -2.151 173.585 175.510 0.376 0.000 1.450 240 N CA -0.386 52.780 53.050 0.194 0.000 0.819 240 N CB 2.094 40.643 38.487 0.103 0.000 1.540 240 N HN 0.398 nan 8.380 nan 0.000 0.545 241 W N 1.124 122.491 121.300 0.111 0.000 3.298 241 W HA 0.472 5.132 4.660 -0.000 0.000 0.302 241 W C -2.312 174.254 176.519 0.078 0.000 1.255 241 W CA -0.939 56.507 57.345 0.168 0.000 1.196 241 W CB -0.112 29.470 29.460 0.204 0.000 1.364 241 W HN 0.404 nan 8.180 nan 0.000 0.566 242 P HA -0.387 nan 4.420 nan 0.000 0.214 242 P C 1.654 178.604 177.300 -0.582 0.000 0.989 242 P CA 4.000 66.845 63.100 -0.425 0.000 1.008 242 P CB -0.416 31.183 31.700 -0.169 0.000 0.747 243 V N -1.957 117.406 119.914 -0.918 0.000 2.626 243 V HA -0.189 3.931 4.120 -0.000 0.000 0.252 243 V C 1.644 177.402 176.094 -0.560 0.000 1.067 243 V CA 2.429 64.387 62.300 -0.570 0.000 1.081 243 V CB -1.355 30.288 31.823 -0.300 0.000 0.686 243 V HN -0.028 nan 8.190 nan 0.000 0.468 244 D N 1.196 121.067 120.400 -0.882 0.000 2.264 244 D HA 0.079 4.719 4.640 -0.000 0.000 0.208 244 D C 1.884 178.066 176.300 -0.196 0.000 0.966 244 D CA 1.533 55.294 54.000 -0.398 0.000 0.864 244 D CB -0.099 40.563 40.800 -0.229 0.000 0.933 244 D HN 0.661 nan 8.370 nan 0.000 0.499 245 A N -0.735 121.954 122.820 -0.218 0.000 2.307 245 A HA 0.482 4.802 4.320 -0.000 0.000 0.218 245 A C 1.681 179.228 177.584 -0.060 0.000 1.228 245 A CA 0.715 52.689 52.037 -0.105 0.000 0.857 245 A CB -0.194 18.746 19.000 -0.100 0.000 0.897 245 A HN 0.180 nan 8.150 nan 0.000 0.495 246 G N -0.891 107.872 108.800 -0.063 0.000 2.148 246 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 246 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 246 G C 0.073 175.036 174.900 0.104 0.000 0.981 246 G CA 0.488 45.607 45.100 0.032 0.000 0.670 246 G HN 0.880 nan 8.290 nan 0.000 0.528 247 H N 1.360 120.406 119.070 -0.040 0.000 2.466 247 H HA 0.512 5.068 4.556 -0.000 0.000 0.338 247 H C -2.271 173.073 175.328 0.027 0.000 1.091 247 H CA -1.617 54.437 56.048 0.011 0.000 1.207 247 H CB 2.344 32.049 29.762 -0.096 0.000 1.466 247 H HN 0.143 nan 8.280 nan 0.000 0.493 248 P HA -0.080 nan 4.420 nan 0.000 0.269 248 P C 0.089 177.522 177.300 0.222 0.000 1.217 248 P CA -0.176 63.054 63.100 0.216 0.000 0.783 248 P CB 0.851 32.630 31.700 0.131 0.000 0.898 249 C N 3.817 123.188 119.300 0.118 0.000 2.585 249 C HA 0.269 4.729 4.460 -0.000 0.000 0.406 249 C C 1.963 176.924 174.990 -0.047 0.000 1.312 249 C CA -0.495 58.551 59.018 0.046 0.000 1.924 249 C CB -2.072 25.732 27.740 0.107 0.000 2.578 249 C HN 0.564 nan 8.230 nan 0.000 0.580 250 I N 3.942 124.390 120.570 -0.203 0.000 3.806 250 I HA 0.329 4.499 4.170 -0.000 0.000 0.321 250 I C 1.331 177.274 176.117 -0.289 0.000 1.315 250 I CA 0.474 61.580 61.300 -0.323 0.000 1.148 250 I CB -0.925 36.568 38.000 -0.846 0.000 1.028 250 I HN 0.922 nan 8.210 nan 0.000 0.415 251 G N 2.570 111.220 108.800 -0.250 0.000 2.356 251 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.296 251 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.296 251 G C 0.879 175.328 174.900 -0.752 0.000 1.022 251 G CA 0.421 45.348 45.100 -0.289 0.000 0.961 251 G HN 0.910 nan 8.290 nan 0.000 0.510 252 C N -0.684 118.036 119.300 -0.965 0.000 2.443 252 C HA 0.358 4.818 4.460 -0.000 0.000 0.290 252 C C 2.383 176.929 174.990 -0.741 0.000 1.476 252 C CA 1.021 59.141 59.018 -1.497 0.000 1.772 252 C CB -1.012 26.219 27.740 -0.849 0.000 1.714 252 C HN 1.309 nan 8.230 nan 0.000 0.562 253 S N -1.060 114.447 115.700 -0.322 0.000 2.574 253 S HA 0.323 4.792 4.470 -0.000 0.000 0.242 253 S C -0.191 174.476 174.600 0.111 0.000 0.982 253 S CA -0.215 57.985 58.200 -0.000 0.000 0.977 253 S CB -0.262 63.040 63.200 0.170 0.000 0.814 253 S HN 0.649 nan 8.310 nan 0.000 0.464 254 E N 1.924 122.138 120.200 0.023 0.000 2.207 254 E HA 0.410 4.760 4.350 -0.000 0.000 0.270 254 E C -2.113 174.479 176.600 -0.013 0.000 0.927 254 E CA -2.324 54.078 56.400 0.004 0.000 0.799 254 E CB 1.422 31.106 29.700 -0.027 0.000 1.172 254 E HN -0.041 nan 8.360 nan 0.000 0.404 255 P HA -0.213 nan 4.420 nan 0.000 0.211 255 P C -0.379 176.870 177.300 -0.085 0.000 0.906 255 P CA 1.586 64.289 63.100 -0.663 0.000 1.017 255 P CB 0.146 31.388 31.700 -0.762 0.000 0.717 256 D N -1.747 118.615 120.400 -0.063 0.000 3.071 256 D HA 0.117 4.757 4.640 -0.000 0.000 0.259 256 D C 0.967 177.268 176.300 0.001 0.000 1.331 256 D CA -0.264 53.738 54.000 0.003 0.000 0.861 256 D CB -1.073 39.723 40.800 -0.007 0.000 1.059 256 D HN 0.190 nan 8.370 nan 0.000 0.486 257 F N -0.890 119.008 119.950 -0.088 0.000 2.154 257 F HA -0.182 4.345 4.527 -0.000 0.000 0.301 257 F C 1.308 177.054 175.800 -0.090 0.000 1.087 257 F CA 0.872 58.787 58.000 -0.141 0.000 1.274 257 F CB -0.708 38.154 39.000 -0.230 0.000 1.009 257 F HN 0.139 nan 8.300 nan 0.000 0.485 258 W N 1.305 122.207 121.300 -0.663 0.000 2.342 258 W HA -0.174 4.486 4.660 -0.000 0.000 0.297 258 W C 2.027 178.397 176.519 -0.248 0.000 1.213 258 W CA 1.307 58.381 57.345 -0.451 0.000 1.251 258 W CB -0.357 28.835 29.460 -0.446 0.000 1.136 258 W HN 0.093 nan 8.180 nan 0.000 0.526 259 D N -1.202 119.212 120.400 0.023 0.000 2.379 259 D HA 0.077 4.717 4.640 -0.000 0.000 0.218 259 D C 2.118 178.398 176.300 -0.034 0.000 1.006 259 D CA 1.045 55.035 54.000 -0.016 0.000 0.893 259 D CB -0.384 40.413 40.800 -0.004 0.000 1.019 259 D HN 0.100 nan 8.370 nan 0.000 0.503 260 A N 0.762 123.573 122.820 -0.013 0.000 1.970 260 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 260 A C 1.922 179.506 177.584 0.001 0.000 1.170 260 A CA 0.953 52.988 52.037 -0.004 0.000 0.645 260 A CB -0.098 18.907 19.000 0.010 0.000 0.816 260 A HN 0.056 nan 8.150 nan 0.000 0.447 261 M N -0.884 118.727 119.600 0.018 0.000 2.414 261 M HA 0.135 4.615 4.480 -0.000 0.000 0.251 261 M C 0.831 177.057 176.300 -0.124 0.000 1.116 261 M CA 0.426 55.749 55.300 0.039 0.000 1.056 261 M CB -1.022 31.726 32.600 0.245 0.000 1.388 261 M HN 0.202 nan 8.290 nan 0.000 0.487 262 T N 3.231 117.606 114.554 -0.298 0.000 2.897 262 T HA 0.342 4.692 4.350 -0.000 0.000 0.294 262 T C -2.274 172.301 174.700 -0.209 0.000 1.004 262 T CA -1.054 60.764 62.100 -0.470 0.000 1.106 262 T CB 1.007 69.564 68.868 -0.519 0.000 0.949 262 T HN 0.018 nan 8.240 nan 0.000 0.520 263 P HA 0.183 nan 4.420 nan 0.000 0.271 263 P C 0.152 177.383 177.300 -0.116 0.000 1.220 263 P CA -0.252 62.762 63.100 -0.143 0.000 0.768 263 P CB 0.253 31.947 31.700 -0.010 0.000 0.848 264 F N 0.541 120.491 119.950 -0.000 0.000 2.171 264 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 264 F C 1.426 177.087 175.800 -0.232 0.000 1.090 264 F CA 1.327 59.233 58.000 -0.157 0.000 1.293 264 F CB -1.138 37.689 39.000 -0.289 0.000 1.013 264 F HN 0.399 nan 8.300 nan 0.000 0.486 265 Y N 0.118 120.549 120.300 0.218 0.000 2.547 265 Y HA 0.261 4.811 4.550 -0.000 0.000 0.325 265 Y C 0.291 176.198 175.900 0.012 0.000 1.165 265 Y CA -0.115 58.055 58.100 0.115 0.000 1.300 265 Y CB -0.823 37.720 38.460 0.138 0.000 1.126 265 Y HN 0.065 nan 8.280 nan 0.000 0.513 266 Q N 0.108 119.952 119.800 0.073 0.000 2.359 266 Q HA 0.434 4.774 4.340 -0.000 0.000 0.274 266 Q C -0.999 174.946 176.000 -0.092 0.000 1.074 266 Q CA -0.644 55.154 55.803 -0.010 0.000 0.810 266 Q CB 2.782 31.523 28.738 0.004 0.000 1.342 266 Q HN 0.380 nan 8.270 nan 0.000 0.427 267 N N 0.000 118.611 118.700 -0.149 0.000 1.763 267 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 267 N CA 0.000 52.925 53.050 -0.208 0.000 0.885 267 N CB 0.000 38.118 38.487 -0.615 0.000 1.341 267 N HN 0.000 nan 8.380 nan 0.000 0.667