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 1igp_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVTRCRPV GVLKMTDEAG DATA SEQUENCE EDAKLVAVPH SKLSKEYDHI KDVNDLPELL KAQIAHFFEH YKDLEKGKWV DATA SEQUENCE KVEGWENAEA AKAEIVASFE RAKNK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.009 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 L N 2.000 123.220 121.223 -0.004 0.000 2.492 2 L HA 0.275 4.614 4.340 -0.001 0.000 0.223 2 L C 0.999 177.870 176.870 0.002 0.000 1.132 2 L CA 0.791 55.622 54.840 -0.015 0.000 0.850 2 L CB -0.068 41.998 42.059 0.011 0.000 0.966 2 L HN 0.350 nan 8.230 nan 0.000 0.454 3 L N -2.143 119.095 121.223 0.024 0.000 2.607 3 L HA 0.099 4.438 4.340 -0.001 0.000 0.228 3 L C 1.611 178.517 176.870 0.060 0.000 1.123 3 L CA 0.259 55.123 54.840 0.039 0.000 0.890 3 L CB -0.250 41.844 42.059 0.058 0.000 1.103 3 L HN 0.176 nan 8.230 nan 0.000 0.468 4 N N -0.542 118.184 118.700 0.043 0.000 2.402 4 N HA 0.046 4.785 4.740 -0.001 0.000 0.174 4 N C 0.406 175.964 175.510 0.081 0.000 1.027 4 N CA -0.109 52.990 53.050 0.082 0.000 0.891 4 N CB 0.679 39.192 38.487 0.044 0.000 1.016 4 N HN -0.031 nan 8.380 nan 0.000 0.439 5 V N 4.007 123.908 119.914 -0.022 0.000 2.644 5 V HA -0.023 4.097 4.120 -0.001 0.000 0.305 5 V C -1.883 174.193 176.094 -0.030 0.000 1.053 5 V CA -0.593 61.665 62.300 -0.070 0.000 1.186 5 V CB 0.399 32.128 31.823 -0.156 0.000 0.895 5 V HN 0.125 nan 8.190 nan 0.000 0.490 6 P HA 0.166 nan 4.420 nan 0.000 0.271 6 P C 0.384 177.813 177.300 0.214 0.000 1.244 6 P CA 0.020 63.276 63.100 0.260 0.000 0.793 6 P CB 0.676 32.550 31.700 0.292 0.000 0.984 7 A N 0.392 123.321 122.820 0.181 0.000 1.903 7 A HA 0.437 4.756 4.320 -0.001 0.000 0.213 7 A C 1.043 178.587 177.584 -0.067 0.000 1.185 7 A CA 1.798 53.858 52.037 0.039 0.000 0.628 7 A CB -0.974 17.970 19.000 -0.094 0.000 0.830 7 A HN 0.682 nan 8.150 nan 0.000 0.446 8 G N -2.440 106.273 108.800 -0.146 0.000 2.441 8 G HA2 0.413 4.373 3.960 -0.001 0.000 0.294 8 G HA3 0.413 4.373 3.960 -0.001 0.000 0.294 8 G C -0.198 174.482 174.900 -0.366 0.000 1.393 8 G CA -0.156 44.707 45.100 -0.396 0.000 0.796 8 G HN -0.117 nan 8.290 nan 0.000 0.494 9 K N -0.590 119.517 120.400 -0.489 0.000 2.076 9 K HA 0.090 4.410 4.320 -0.001 0.000 0.204 9 K C 0.055 176.547 176.600 -0.180 0.000 1.051 9 K CA 1.162 57.285 56.287 -0.274 0.000 0.949 9 K CB 0.293 32.629 32.500 -0.274 0.000 0.726 9 K HN 0.470 nan 8.250 nan 0.000 0.443 10 D N 0.672 120.958 120.400 -0.191 0.000 2.586 10 D HA 0.089 4.728 4.640 -0.001 0.000 0.254 10 D C -0.834 175.382 176.300 -0.139 0.000 1.248 10 D CA -0.194 53.727 54.000 -0.133 0.000 0.843 10 D CB 0.186 40.936 40.800 -0.084 0.000 1.332 10 D HN -0.164 nan 8.370 nan 0.000 0.523 11 L N 2.933 124.043 121.223 -0.188 0.000 2.578 11 L HA 0.118 4.458 4.340 -0.001 0.000 0.279 11 L C -0.917 175.880 176.870 -0.122 0.000 1.227 11 L CA 0.110 54.830 54.840 -0.201 0.000 0.900 11 L CB 0.740 42.589 42.059 -0.349 0.000 1.144 11 L HN 0.356 nan 8.230 nan 0.000 0.496 12 P HA 0.044 nan 4.420 nan 0.000 0.261 12 P C 0.721 177.979 177.300 -0.070 0.000 1.268 12 P CA 0.066 63.117 63.100 -0.082 0.000 0.833 12 P CB 0.575 32.249 31.700 -0.043 0.000 1.231 13 E N 0.549 120.710 120.200 -0.064 0.000 2.106 13 E HA -0.082 4.268 4.350 -0.001 0.000 0.192 13 E C 0.274 176.848 176.600 -0.044 0.000 0.984 13 E CA 1.205 57.575 56.400 -0.050 0.000 0.806 13 E CB -0.100 29.576 29.700 -0.040 0.000 0.750 13 E HN 0.266 nan 8.360 nan 0.000 0.458 14 D N 0.017 120.377 120.400 -0.067 0.000 2.421 14 D HA 0.267 4.907 4.640 -0.001 0.000 0.254 14 D C -0.599 175.570 176.300 -0.218 0.000 1.238 14 D CA -0.420 53.534 54.000 -0.076 0.000 0.919 14 D CB 0.348 41.117 40.800 -0.051 0.000 1.152 14 D HN -0.034 nan 8.370 nan 0.000 0.552 15 I N -0.789 119.654 120.570 -0.212 0.000 3.067 15 I HA 0.641 4.810 4.170 -0.001 0.000 0.312 15 I C -1.297 174.653 176.117 -0.278 0.000 1.073 15 I CA -0.966 60.175 61.300 -0.265 0.000 1.016 15 I CB 1.881 39.798 38.000 -0.139 0.000 1.227 15 I HN -0.020 nan 8.210 nan 0.000 0.456 16 Y N 2.058 122.297 120.300 -0.103 0.000 2.377 16 Y HA 0.705 5.254 4.550 -0.001 0.000 0.339 16 Y C -0.284 175.523 175.900 -0.156 0.000 1.011 16 Y CA -1.170 56.858 58.100 -0.120 0.000 1.093 16 Y CB 2.151 40.536 38.460 -0.125 0.000 1.201 16 Y HN 0.280 nan 8.280 nan 0.000 0.455 17 V N 4.175 124.093 119.914 0.007 0.000 2.495 17 V HA 0.412 4.531 4.120 -0.001 0.000 0.298 17 V C -0.661 175.295 176.094 -0.229 0.000 1.031 17 V CA -1.060 61.156 62.300 -0.141 0.000 0.871 17 V CB 1.838 33.590 31.823 -0.118 0.000 0.988 17 V HN 0.492 nan 8.190 nan 0.000 0.432 18 V N 5.947 125.594 119.914 -0.445 0.000 2.368 18 V HA 0.327 4.447 4.120 -0.001 0.000 0.266 18 V C 0.245 176.140 176.094 -0.333 0.000 1.045 18 V CA -0.492 61.533 62.300 -0.458 0.000 0.899 18 V CB 1.083 32.469 31.823 -0.729 0.000 1.006 18 V HN 0.554 nan 8.190 nan 0.000 0.470 19 I N 4.890 125.360 120.570 -0.166 0.000 2.452 19 I HA 0.178 4.348 4.170 -0.001 0.000 0.287 19 I C 1.225 177.337 176.117 -0.009 0.000 1.079 19 I CA 0.613 61.869 61.300 -0.073 0.000 1.387 19 I CB 0.673 38.643 38.000 -0.050 0.000 1.404 19 I HN 0.771 nan 8.210 nan 0.000 0.522 20 E N 5.531 125.772 120.200 0.067 0.000 2.256 20 E HA 0.282 4.631 4.350 -0.001 0.000 0.198 20 E C -0.125 176.560 176.600 0.140 0.000 0.908 20 E CA 0.490 56.975 56.400 0.142 0.000 0.915 20 E CB 0.731 30.587 29.700 0.260 0.000 0.890 20 E HN 0.478 nan 8.360 nan 0.000 0.484 21 I N 2.689 123.322 120.570 0.106 0.000 2.478 21 I HA 0.278 4.448 4.170 -0.001 0.000 0.287 21 I C -2.573 173.546 176.117 0.003 0.000 1.042 21 I CA -2.703 58.614 61.300 0.028 0.000 1.067 21 I CB 2.138 39.989 38.000 -0.250 0.000 1.233 21 I HN -0.182 nan 8.210 nan 0.000 0.431 22 P HA 0.167 nan 4.420 nan 0.000 0.272 22 P C -0.438 176.897 177.300 0.058 0.000 1.230 22 P CA -0.350 62.776 63.100 0.042 0.000 0.788 22 P CB 0.660 32.388 31.700 0.046 0.000 0.949 23 A N 1.613 124.475 122.820 0.069 0.000 2.445 23 A HA 0.158 4.477 4.320 -0.001 0.000 0.242 23 A C 0.741 178.365 177.584 0.066 0.000 1.075 23 A CA 0.089 52.181 52.037 0.092 0.000 0.777 23 A CB -1.360 17.685 19.000 0.075 0.000 1.013 23 A HN 0.685 nan 8.150 nan 0.000 0.493 24 N N -1.804 116.950 118.700 0.090 0.000 2.714 24 N HA -0.179 4.561 4.740 -0.001 0.000 0.250 24 N C 0.075 175.533 175.510 -0.086 0.000 1.117 24 N CA 1.079 54.039 53.050 -0.149 0.000 0.719 24 N CB -1.247 37.127 38.487 -0.189 0.000 1.081 24 N HN 1.131 nan 8.380 nan 0.000 0.557 25 A N -0.730 122.132 122.820 0.071 0.000 2.239 25 A HA 0.476 4.796 4.320 -0.001 0.000 0.303 25 A C 0.261 177.923 177.584 0.129 0.000 1.114 25 A CA -0.427 51.658 52.037 0.081 0.000 0.871 25 A CB 0.499 19.565 19.000 0.111 0.000 1.201 25 A HN 0.211 nan 8.150 nan 0.000 0.506 26 D N 0.385 120.860 120.400 0.126 0.000 2.400 26 D HA 0.240 4.880 4.640 -0.001 0.000 0.238 26 D C -2.056 174.356 176.300 0.186 0.000 1.157 26 D CA -0.496 53.595 54.000 0.152 0.000 0.889 26 D CB 0.265 41.148 40.800 0.139 0.000 1.199 26 D HN 0.152 nan 8.370 nan 0.000 0.436 27 P HA 0.196 nan 4.420 nan 0.000 0.228 27 P C -0.288 177.095 177.300 0.137 0.000 1.748 27 P CA 0.061 63.297 63.100 0.228 0.000 0.909 27 P CB -0.445 31.395 31.700 0.234 0.000 1.882 28 I N 0.573 121.151 120.570 0.014 0.000 2.331 28 I HA 0.241 4.410 4.170 -0.001 0.000 0.292 28 I C 0.897 176.782 176.117 -0.387 0.000 0.998 28 I CA -0.571 60.539 61.300 -0.317 0.000 1.267 28 I CB 1.272 39.009 38.000 -0.439 0.000 1.386 28 I HN -0.193 nan 8.210 nan 0.000 0.476 29 K N 7.037 127.215 120.400 -0.369 0.000 2.263 29 K HA 0.345 4.665 4.320 -0.001 0.000 0.272 29 K C -1.346 175.079 176.600 -0.292 0.000 1.033 29 K CA -0.400 55.768 56.287 -0.198 0.000 0.884 29 K CB 0.789 33.280 32.500 -0.014 0.000 1.107 29 K HN 0.340 nan 8.250 nan 0.000 0.460 30 Y N 1.111 121.398 120.300 -0.022 0.000 2.545 30 Y HA 0.402 4.951 4.550 -0.001 0.000 0.324 30 Y C 0.518 176.456 175.900 0.064 0.000 1.220 30 Y CA -0.538 57.572 58.100 0.016 0.000 1.290 30 Y CB 1.242 39.715 38.460 0.021 0.000 1.355 30 Y HN 0.540 nan 8.280 nan 0.000 0.516 31 E N 0.604 120.976 120.200 0.286 0.000 2.372 31 E HA 0.360 4.709 4.350 -0.001 0.000 0.279 31 E C -1.786 174.904 176.600 0.150 0.000 0.946 31 E CA -0.600 55.906 56.400 0.175 0.000 0.769 31 E CB 1.681 31.434 29.700 0.090 0.000 1.230 31 E HN 0.515 nan 8.360 nan 0.000 0.442 32 I N 2.877 123.508 120.570 0.102 0.000 2.416 32 I HA 0.077 4.246 4.170 -0.001 0.000 0.288 32 I C 0.087 176.178 176.117 -0.044 0.000 1.051 32 I CA -0.157 61.197 61.300 0.089 0.000 1.375 32 I CB 0.823 38.925 38.000 0.171 0.000 1.407 32 I HN 0.619 nan 8.210 nan 0.000 0.516 33 D N 5.468 125.832 120.400 -0.060 0.000 2.358 33 D HA 0.034 4.673 4.640 -0.001 0.000 0.258 33 D C 0.968 177.196 176.300 -0.121 0.000 1.223 33 D CA -0.090 53.761 54.000 -0.248 0.000 0.886 33 D CB 0.945 41.506 40.800 -0.398 0.000 1.120 33 D HN 0.221 nan 8.370 nan 0.000 0.482 34 K N 2.229 122.546 120.400 -0.139 0.000 2.152 34 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 34 K C 1.479 178.054 176.600 -0.042 0.000 1.048 34 K CA 1.108 57.347 56.287 -0.079 0.000 0.933 34 K CB 0.053 32.500 32.500 -0.089 0.000 0.721 34 K HN 0.549 nan 8.250 nan 0.000 0.447 35 E N -0.460 119.705 120.200 -0.058 0.000 2.016 35 E HA -0.102 4.248 4.350 -0.001 0.000 0.190 35 E C 1.920 178.529 176.600 0.015 0.000 0.985 35 E CA 1.695 58.082 56.400 -0.021 0.000 0.802 35 E CB 0.024 29.705 29.700 -0.032 0.000 0.762 35 E HN 0.375 nan 8.360 nan 0.000 0.448 36 S N -1.262 114.462 115.700 0.040 0.000 2.439 36 S HA 0.145 4.615 4.470 -0.001 0.000 0.224 36 S C 1.683 176.328 174.600 0.074 0.000 1.029 36 S CA 0.582 58.829 58.200 0.079 0.000 0.946 36 S CB 0.697 63.988 63.200 0.152 0.000 0.797 36 S HN 0.432 nan 8.310 nan 0.000 0.504 37 G N 1.152 109.995 108.800 0.073 0.000 2.175 37 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.244 37 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.244 37 G C 0.161 175.122 174.900 0.102 0.000 0.982 37 G CA -0.076 45.067 45.100 0.072 0.000 0.641 37 G HN 1.094 nan 8.290 nan 0.000 0.527 38 A N -0.451 122.466 122.820 0.162 0.000 2.286 38 A HA 0.816 5.136 4.320 -0.001 0.000 0.286 38 A C 0.210 177.945 177.584 0.252 0.000 1.097 38 A CA -0.261 51.881 52.037 0.176 0.000 0.821 38 A CB 0.973 20.084 19.000 0.184 0.000 1.076 38 A HN 1.285 nan 8.150 nan 0.000 0.490 39 L N 1.184 122.503 121.223 0.159 0.000 2.313 39 L HA 0.522 4.862 4.340 -0.001 0.000 0.282 39 L C -1.328 175.709 176.870 0.279 0.000 1.092 39 L CA 0.362 55.306 54.840 0.175 0.000 0.831 39 L CB -0.130 41.915 42.059 -0.024 0.000 1.159 39 L HN 0.514 nan 8.230 nan 0.000 0.442 40 F N 3.904 123.927 119.950 0.122 0.000 2.480 40 F HA 0.485 5.011 4.527 -0.001 0.000 0.329 40 F C -0.025 175.875 175.800 0.166 0.000 1.091 40 F CA -0.748 57.327 58.000 0.125 0.000 0.972 40 F CB 1.789 40.828 39.000 0.066 0.000 1.150 40 F HN 0.035 nan 8.300 nan 0.000 0.467 41 V N 3.005 123.068 119.914 0.248 0.000 2.530 41 V HA 0.084 4.203 4.120 -0.001 0.000 0.282 41 V C 0.108 176.208 176.094 0.010 0.000 1.048 41 V CA 0.107 62.389 62.300 -0.029 0.000 0.997 41 V CB 1.356 33.049 31.823 -0.217 0.000 0.987 41 V HN 0.838 nan 8.190 nan 0.000 0.477 42 D N 2.410 122.757 120.400 -0.089 0.000 2.431 42 D HA 0.242 4.882 4.640 -0.001 0.000 0.235 42 D C 0.839 177.093 176.300 -0.076 0.000 0.980 42 D CA 0.260 54.242 54.000 -0.031 0.000 0.912 42 D CB 0.567 41.358 40.800 -0.014 0.000 1.056 42 D HN 0.537 nan 8.370 nan 0.000 0.494 43 R N -0.939 119.441 120.500 -0.200 0.000 2.687 43 R HA 0.235 4.575 4.340 -0.001 0.000 0.265 43 R C -1.844 174.279 176.300 -0.295 0.000 1.048 43 R CA -0.612 55.401 56.100 -0.145 0.000 0.884 43 R CB 0.389 30.663 30.300 -0.043 0.000 1.258 43 R HN -0.139 nan 8.270 nan 0.000 0.469 44 F N 3.540 123.481 119.950 -0.016 0.000 2.410 44 F HA 0.430 4.957 4.527 -0.001 0.000 0.349 44 F C 0.782 176.587 175.800 0.008 0.000 1.117 44 F CA -0.307 57.686 58.000 -0.011 0.000 1.104 44 F CB 1.425 40.421 39.000 -0.007 0.000 1.122 44 F HN 0.210 nan 8.300 nan 0.000 0.483 45 M N 2.202 121.896 119.600 0.157 0.000 2.242 45 M HA 0.121 4.600 4.480 -0.001 0.000 0.344 45 M C 1.000 177.363 176.300 0.105 0.000 1.140 45 M CA 0.096 55.459 55.300 0.106 0.000 1.160 45 M CB 1.086 33.761 32.600 0.126 0.000 1.491 45 M HN 0.656 nan 8.290 nan 0.000 0.459 46 S N -0.670 115.062 115.700 0.054 0.000 2.486 46 S HA 0.006 4.476 4.470 -0.001 0.000 0.220 46 S C 0.806 175.429 174.600 0.038 0.000 1.011 46 S CA 0.060 58.286 58.200 0.045 0.000 0.921 46 S CB -0.378 62.834 63.200 0.019 0.000 0.785 46 S HN 0.863 nan 8.310 nan 0.000 0.517 47 T N 0.805 115.376 114.554 0.028 0.000 2.904 47 T HA 0.633 4.982 4.350 -0.001 0.000 0.290 47 T C 0.263 175.003 174.700 0.066 0.000 1.018 47 T CA -0.505 61.610 62.100 0.025 0.000 1.075 47 T CB 1.355 70.216 68.868 -0.011 0.000 0.986 47 T HN 0.128 nan 8.240 nan 0.000 0.523 48 A N 3.606 126.467 122.820 0.069 0.000 3.135 48 A HA 0.508 4.827 4.320 -0.001 0.000 0.253 48 A C 0.322 177.974 177.584 0.112 0.000 1.638 48 A CA -0.623 51.473 52.037 0.098 0.000 1.295 48 A CB -0.970 18.079 19.000 0.082 0.000 1.106 48 A HN 0.842 nan 8.150 nan 0.000 0.648 49 M N 0.499 120.176 119.600 0.129 0.000 2.644 49 M HA 0.701 5.181 4.480 -0.001 0.000 0.304 49 M C -0.998 175.427 176.300 0.209 0.000 1.215 49 M CA -0.687 54.677 55.300 0.106 0.000 0.871 49 M CB 2.338 35.013 32.600 0.125 0.000 1.740 49 M HN 0.506 nan 8.290 nan 0.000 0.464 50 F N -0.790 119.250 119.950 0.150 0.000 2.588 50 F HA 0.624 5.150 4.527 -0.001 0.000 0.310 50 F C -1.477 174.090 175.800 -0.389 0.000 1.082 50 F CA -1.444 56.569 58.000 0.021 0.000 0.929 50 F CB 0.443 39.472 39.000 0.048 0.000 1.254 50 F HN 0.381 nan 8.300 nan 0.000 0.455 51 Y N 3.059 123.115 120.300 -0.406 0.000 2.721 51 Y HA 0.187 4.737 4.550 -0.001 0.000 0.329 51 Y C -1.522 174.200 175.900 -0.297 0.000 1.211 51 Y CA -0.708 56.886 58.100 -0.844 0.000 1.512 51 Y CB 0.404 38.627 38.460 -0.395 0.000 1.249 51 Y HN 0.466 nan 8.280 nan 0.000 0.549 52 P HA -0.010 nan 4.420 nan 0.000 0.222 52 P C -0.372 176.989 177.300 0.101 0.000 1.153 52 P CA 0.890 63.989 63.100 -0.001 0.000 0.798 52 P CB 0.441 32.090 31.700 -0.084 0.000 0.796 53 C N -1.631 117.731 119.300 0.104 0.000 3.044 53 C HA 0.382 4.842 4.460 -0.001 0.000 0.315 53 C C -0.016 175.061 174.990 0.146 0.000 1.320 53 C CA -0.896 58.197 59.018 0.125 0.000 1.582 53 C CB 0.887 28.714 27.740 0.145 0.000 2.039 53 C HN 0.035 nan 8.230 nan 0.000 0.466 54 N N 0.382 119.144 118.700 0.103 0.000 2.492 54 N HA 0.314 5.053 4.740 -0.001 0.000 0.260 54 N C -1.165 174.429 175.510 0.139 0.000 1.215 54 N CA 0.104 53.206 53.050 0.087 0.000 0.923 54 N CB 0.277 38.787 38.487 0.038 0.000 1.092 54 N HN 0.693 nan 8.380 nan 0.000 0.448 55 Y N 0.725 121.013 120.300 -0.020 0.000 2.364 55 Y HA 0.691 5.240 4.550 -0.001 0.000 0.340 55 Y C 0.305 176.218 175.900 0.021 0.000 0.975 55 Y CA -0.311 57.800 58.100 0.018 0.000 1.089 55 Y CB 1.005 39.438 38.460 -0.045 0.000 1.192 55 Y HN 0.584 nan 8.280 nan 0.000 0.454 56 G N 3.360 111.868 108.800 -0.486 0.000 2.677 56 G HA2 0.438 4.397 3.960 -0.001 0.000 0.283 56 G HA3 0.438 4.397 3.960 -0.001 0.000 0.283 56 G C -2.111 172.652 174.900 -0.229 0.000 1.221 56 G CA -0.316 44.634 45.100 -0.251 0.000 0.851 56 G HN 0.806 nan 8.290 nan 0.000 0.504 57 Y N -1.666 118.521 120.300 -0.188 0.000 2.655 57 Y HA 0.809 5.359 4.550 -0.001 0.000 0.336 57 Y C -1.163 174.688 175.900 -0.083 0.000 1.154 57 Y CA -1.767 56.251 58.100 -0.137 0.000 1.055 57 Y CB 1.212 39.617 38.460 -0.091 0.000 1.295 57 Y HN 0.485 nan 8.280 nan 0.000 0.465 58 I N 3.035 123.631 120.570 0.042 0.000 2.330 58 I HA 0.217 4.386 4.170 -0.001 0.000 0.289 58 I C -0.084 176.110 176.117 0.128 0.000 1.001 58 I CA -0.525 60.771 61.300 -0.006 0.000 1.193 58 I CB 1.010 39.025 38.000 0.025 0.000 1.345 58 I HN 0.721 nan 8.210 nan 0.000 0.461 59 N N 5.259 123.970 118.700 0.019 0.000 2.482 59 N HA 0.054 4.793 4.740 -0.001 0.000 0.260 59 N C 0.021 175.546 175.510 0.025 0.000 1.236 59 N CA 0.104 53.172 53.050 0.031 0.000 0.938 59 N CB 0.321 38.687 38.487 -0.200 0.000 1.128 59 N HN 0.735 nan 8.380 nan 0.000 0.448 60 H N -1.770 117.422 119.070 0.203 0.000 2.969 60 H HA -0.142 4.413 4.556 -0.001 0.000 0.269 60 H C -0.671 174.806 175.328 0.248 0.000 1.230 60 H CA 0.712 56.887 56.048 0.212 0.000 1.123 60 H CB -1.822 28.127 29.762 0.312 0.000 1.289 60 H HN 0.671 nan 8.280 nan 0.000 0.364 61 T N -1.310 113.408 114.554 0.273 0.000 2.893 61 T HA 0.687 5.036 4.350 -0.001 0.000 0.291 61 T C -0.418 174.347 174.700 0.108 0.000 1.028 61 T CA -1.035 61.188 62.100 0.206 0.000 0.995 61 T CB 2.920 71.899 68.868 0.186 0.000 1.051 61 T HN 0.203 nan 8.240 nan 0.000 0.470 62 L N 3.046 124.311 121.223 0.070 0.000 2.406 62 L HA 0.523 4.862 4.340 -0.001 0.000 0.270 62 L C 0.559 177.442 176.870 0.021 0.000 0.982 62 L CA -0.583 54.273 54.840 0.027 0.000 0.843 62 L CB 1.912 43.976 42.059 0.007 0.000 1.225 62 L HN 1.111 nan 8.230 nan 0.000 0.412 63 S N 3.409 119.116 115.700 0.012 0.000 2.632 63 S HA 0.247 4.716 4.470 -0.001 0.000 0.267 63 S C 1.025 175.621 174.600 -0.007 0.000 1.193 63 S CA -0.702 57.501 58.200 0.005 0.000 1.003 63 S CB 0.909 64.109 63.200 -0.000 0.000 1.073 63 S HN 0.517 nan 8.310 nan 0.000 0.553 64 L N 1.666 122.881 121.223 -0.014 0.000 2.017 64 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 64 L C 1.968 178.823 176.870 -0.024 0.000 1.073 64 L CA 2.272 57.101 54.840 -0.019 0.000 0.745 64 L CB -1.995 40.051 42.059 -0.021 0.000 0.894 64 L HN 0.973 nan 8.230 nan 0.000 0.432 65 D N -1.468 118.913 120.400 -0.031 0.000 2.390 65 D HA 0.051 4.691 4.640 -0.001 0.000 0.235 65 D C 1.536 177.816 176.300 -0.034 0.000 1.040 65 D CA 0.919 54.897 54.000 -0.037 0.000 0.923 65 D CB -0.319 40.452 40.800 -0.048 0.000 0.886 65 D HN 0.429 nan 8.370 nan 0.000 0.532 66 G N -0.661 108.122 108.800 -0.029 0.000 2.254 66 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.225 66 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.225 66 G C -0.212 174.667 174.900 -0.035 0.000 1.003 66 G CA 0.101 45.183 45.100 -0.031 0.000 0.622 66 G HN 0.455 nan 8.290 nan 0.000 0.507 67 D N 1.578 121.957 120.400 -0.035 0.000 2.326 67 D HA 0.602 5.242 4.640 -0.001 0.000 0.248 67 D C -2.369 173.917 176.300 -0.024 0.000 1.001 67 D CA -1.597 52.375 54.000 -0.046 0.000 0.961 67 D CB 1.239 42.013 40.800 -0.045 0.000 1.183 67 D HN 0.081 nan 8.370 nan 0.000 0.502 68 P HA 0.014 nan 4.420 nan 0.000 0.271 68 P C -0.277 177.053 177.300 0.049 0.000 1.233 68 P CA -0.486 62.636 63.100 0.036 0.000 0.789 68 P CB 0.443 32.178 31.700 0.058 0.000 0.951 69 V N -1.311 118.642 119.914 0.066 0.000 2.963 69 V HA 0.213 4.332 4.120 -0.001 0.000 0.306 69 V C -0.135 175.975 176.094 0.025 0.000 1.077 69 V CA 0.059 62.376 62.300 0.030 0.000 1.124 69 V CB 0.053 31.890 31.823 0.024 0.000 0.987 69 V HN 0.328 nan 8.190 nan 0.000 0.487 70 D N 2.279 122.663 120.400 -0.027 0.000 2.185 70 D HA 0.683 5.322 4.640 -0.001 0.000 0.247 70 D C -0.535 175.659 176.300 -0.177 0.000 1.027 70 D CA -0.138 53.783 54.000 -0.131 0.000 0.861 70 D CB 2.073 42.817 40.800 -0.094 0.000 1.202 70 D HN 0.584 nan 8.370 nan 0.000 0.453 71 V N 1.305 121.048 119.914 -0.284 0.000 2.876 71 V HA 0.465 4.584 4.120 -0.001 0.000 0.312 71 V C -0.243 175.752 176.094 -0.165 0.000 1.085 71 V CA -0.914 61.288 62.300 -0.164 0.000 0.945 71 V CB 2.273 34.025 31.823 -0.118 0.000 1.017 71 V HN 0.359 nan 8.190 nan 0.000 0.428 72 L N 3.239 124.459 121.223 -0.005 0.000 2.305 72 L HA 0.676 5.016 4.340 -0.001 0.000 0.284 72 L C -0.922 175.975 176.870 0.045 0.000 1.013 72 L CA -0.532 54.375 54.840 0.112 0.000 0.819 72 L CB 1.945 44.148 42.059 0.240 0.000 1.227 72 L HN 0.456 nan 8.230 nan 0.000 0.417 73 V N 5.149 125.074 119.914 0.018 0.000 2.349 73 V HA 0.371 4.491 4.120 -0.001 0.000 0.284 73 V C -2.105 173.951 176.094 -0.064 0.000 1.014 73 V CA -1.567 60.703 62.300 -0.051 0.000 0.826 73 V CB 1.512 33.295 31.823 -0.066 0.000 1.009 73 V HN 0.554 nan 8.190 nan 0.000 0.431 74 P HA 0.360 nan 4.420 nan 0.000 0.275 74 P C -0.388 176.811 177.300 -0.170 0.000 1.228 74 P CA 0.216 63.259 63.100 -0.095 0.000 0.786 74 P CB 1.284 32.941 31.700 -0.072 0.000 0.927 75 T N -1.148 113.409 114.554 0.004 0.000 2.843 75 T HA 0.432 4.781 4.350 -0.001 0.000 0.302 75 T C -2.246 172.493 174.700 0.065 0.000 1.232 75 T CA -1.548 60.593 62.100 0.069 0.000 1.009 75 T CB 0.703 69.596 68.868 0.042 0.000 1.254 75 T HN 0.035 nan 8.240 nan 0.000 0.504 76 P HA 0.064 nan 4.420 nan 0.000 0.215 76 P C -0.577 176.278 177.300 -0.742 0.000 1.157 76 P CA 1.169 64.037 63.100 -0.387 0.000 0.868 76 P CB -0.054 31.403 31.700 -0.405 0.000 0.788 77 Y N -2.598 117.742 120.300 0.068 0.000 2.499 77 Y HA 0.438 4.987 4.550 -0.001 0.000 0.347 77 Y C -2.297 173.623 175.900 0.034 0.000 0.987 77 Y CA -3.507 54.618 58.100 0.041 0.000 1.044 77 Y CB 0.193 38.671 38.460 0.030 0.000 1.245 77 Y HN -0.242 nan 8.280 nan 0.000 0.461 78 P HA 0.128 nan 4.420 nan 0.000 0.266 78 P C -0.639 176.718 177.300 0.096 0.000 1.195 78 P CA 0.153 63.318 63.100 0.108 0.000 0.768 78 P CB 0.613 32.362 31.700 0.081 0.000 0.838 79 L N 2.223 123.483 121.223 0.061 0.000 2.358 79 L HA 0.309 4.648 4.340 -0.001 0.000 0.268 79 L C 0.870 177.749 176.870 0.014 0.000 1.032 79 L CA -1.020 53.842 54.840 0.037 0.000 0.805 79 L CB 0.833 42.905 42.059 0.021 0.000 1.253 79 L HN 0.283 nan 8.230 nan 0.000 0.452 80 Q N 1.497 121.294 119.800 -0.005 0.000 2.327 80 Q HA 0.266 4.606 4.340 -0.001 0.000 0.254 80 Q C -2.238 173.737 176.000 -0.043 0.000 0.952 80 Q CA -1.654 54.133 55.803 -0.026 0.000 0.884 80 Q CB 1.165 29.882 28.738 -0.035 0.000 1.224 80 Q HN 0.227 nan 8.270 nan 0.000 0.422 81 P HA 0.055 nan 4.420 nan 0.000 0.268 81 P C 0.435 177.682 177.300 -0.089 0.000 1.205 81 P CA 0.499 63.547 63.100 -0.087 0.000 0.771 81 P CB 0.494 32.084 31.700 -0.183 0.000 0.858 82 G N 1.190 109.951 108.800 -0.065 0.000 2.157 82 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.239 82 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.239 82 G C 0.194 175.050 174.900 -0.074 0.000 0.982 82 G CA 0.229 45.292 45.100 -0.060 0.000 0.650 82 G HN 0.841 nan 8.290 nan 0.000 0.527 83 S N -1.075 114.579 115.700 -0.076 0.000 2.651 83 S HA 0.816 5.285 4.470 -0.001 0.000 0.291 83 S C 0.128 174.664 174.600 -0.107 0.000 1.141 83 S CA -0.090 58.061 58.200 -0.082 0.000 1.027 83 S CB 2.636 65.801 63.200 -0.059 0.000 1.043 83 S HN 1.837 nan 8.310 nan 0.000 0.530 84 V N 0.478 120.315 119.914 -0.128 0.000 2.547 84 V HA 0.823 4.943 4.120 -0.001 0.000 0.299 84 V C -0.297 175.741 176.094 -0.093 0.000 1.040 84 V CA -0.056 62.152 62.300 -0.154 0.000 0.913 84 V CB 1.334 33.006 31.823 -0.251 0.000 0.992 84 V HN 1.130 nan 8.190 nan 0.000 0.449 85 T N 4.959 119.488 114.554 -0.041 0.000 2.841 85 T HA 0.563 4.913 4.350 -0.001 0.000 0.283 85 T C -0.398 174.364 174.700 0.103 0.000 1.000 85 T CA -0.771 61.340 62.100 0.017 0.000 0.977 85 T CB 1.240 70.105 68.868 -0.004 0.000 0.979 85 T HN 1.167 nan 8.240 nan 0.000 0.446 86 R N 3.259 123.842 120.500 0.137 0.000 2.340 86 R HA 0.644 4.984 4.340 -0.001 0.000 0.300 86 R C -0.944 175.399 176.300 0.071 0.000 1.069 86 R CA -0.064 56.114 56.100 0.130 0.000 0.984 86 R CB -0.343 29.993 30.300 0.061 0.000 1.003 86 R HN 0.730 nan 8.270 nan 0.000 0.459 87 C N 2.301 121.619 119.300 0.030 0.000 3.307 87 C HA 0.672 5.132 4.460 -0.001 0.000 0.350 87 C C -0.956 174.046 174.990 0.020 0.000 1.549 87 C CA -0.984 58.049 59.018 0.024 0.000 1.396 87 C CB 1.961 29.682 27.740 -0.032 0.000 1.970 87 C HN 0.947 nan 8.230 nan 0.000 0.441 88 R N 1.391 121.877 120.500 -0.024 0.000 2.518 88 R HA 0.398 4.737 4.340 -0.001 0.000 0.296 88 R C -2.988 173.280 176.300 -0.053 0.000 1.080 88 R CA -0.898 55.175 56.100 -0.044 0.000 0.922 88 R CB 1.851 32.102 30.300 -0.080 0.000 1.184 88 R HN 0.530 nan 8.270 nan 0.000 0.445 89 P HA -0.028 nan 4.420 nan 0.000 0.268 89 P C 0.257 177.543 177.300 -0.023 0.000 1.204 89 P CA 0.040 63.123 63.100 -0.029 0.000 0.768 89 P CB 1.358 33.044 31.700 -0.024 0.000 0.842 90 V N -0.571 119.339 119.914 -0.007 0.000 3.392 90 V HA 0.629 4.748 4.120 -0.001 0.000 0.294 90 V C 0.286 176.399 176.094 0.032 0.000 1.561 90 V CA 0.567 62.864 62.300 -0.005 0.000 1.056 90 V CB 0.281 32.085 31.823 -0.032 0.000 0.882 90 V HN 0.758 nan 8.190 nan 0.000 0.440 91 G N -0.251 108.596 108.800 0.078 0.000 2.356 91 G HA2 0.584 4.544 3.960 -0.001 0.000 0.294 91 G HA3 0.584 4.544 3.960 -0.001 0.000 0.294 91 G C -1.799 173.226 174.900 0.207 0.000 1.423 91 G CA 0.138 45.336 45.100 0.162 0.000 0.806 91 G HN 0.845 nan 8.290 nan 0.000 0.527 92 V N -0.578 119.493 119.914 0.261 0.000 2.971 92 V HA 0.763 4.883 4.120 -0.001 0.000 0.309 92 V C -1.041 175.002 176.094 -0.085 0.000 1.130 92 V CA -0.905 61.447 62.300 0.088 0.000 0.964 92 V CB 1.876 33.703 31.823 0.006 0.000 1.029 92 V HN 1.013 nan 8.190 nan 0.000 0.427 93 L N 3.685 124.657 121.223 -0.418 0.000 2.295 93 L HA 0.626 4.965 4.340 -0.001 0.000 0.281 93 L C -0.177 176.411 176.870 -0.469 0.000 1.018 93 L CA -0.209 54.105 54.840 -0.876 0.000 0.841 93 L CB 0.977 42.261 42.059 -1.292 0.000 1.218 93 L HN 0.541 nan 8.230 nan 0.000 0.424 94 K N 7.266 127.452 120.400 -0.356 0.000 2.249 94 K HA 0.629 4.949 4.320 -0.001 0.000 0.280 94 K C -0.666 175.805 176.600 -0.214 0.000 1.033 94 K CA -0.068 56.088 56.287 -0.218 0.000 0.946 94 K CB 1.228 33.651 32.500 -0.128 0.000 1.005 94 K HN 0.850 nan 8.250 nan 0.000 0.469 95 M N -0.871 118.624 119.600 -0.175 0.000 2.490 95 M HA 0.263 4.742 4.480 -0.001 0.000 0.286 95 M C -0.608 175.614 176.300 -0.130 0.000 1.185 95 M CA -0.941 54.273 55.300 -0.144 0.000 0.912 95 M CB 1.980 34.476 32.600 -0.173 0.000 1.744 95 M HN 0.452 nan 8.290 nan 0.000 0.494 96 T N -1.234 113.258 114.554 -0.104 0.000 2.885 96 T HA 0.837 5.187 4.350 -0.001 0.000 0.285 96 T C -0.915 173.610 174.700 -0.292 0.000 1.019 96 T CA -0.096 61.921 62.100 -0.138 0.000 1.010 96 T CB 1.981 70.825 68.868 -0.040 0.000 1.022 96 T HN 0.918 nan 8.240 nan 0.000 0.466 97 D N 1.607 121.704 120.400 -0.505 0.000 3.124 97 D HA 0.324 4.963 4.640 -0.001 0.000 0.238 97 D C 0.283 175.718 176.300 -1.443 0.000 1.319 97 D CA -0.443 52.962 54.000 -0.993 0.000 1.057 97 D CB -0.014 40.437 40.800 -0.582 0.000 1.244 97 D HN 0.528 nan 8.370 nan 0.000 0.634 98 E N -0.640 118.831 120.200 -1.215 0.000 2.496 98 E HA 0.558 4.907 4.350 -0.001 0.000 0.200 98 E C 0.605 177.042 176.600 -0.272 0.000 1.016 98 E CA -0.012 55.986 56.400 -0.669 0.000 0.962 98 E CB 0.325 29.819 29.700 -0.344 0.000 1.071 98 E HN 0.452 nan 8.360 nan 0.000 0.457 99 A N -0.057 122.594 122.820 -0.282 0.000 2.108 99 A HA 0.677 4.996 4.320 -0.001 0.000 0.206 99 A C 1.781 179.293 177.584 -0.120 0.000 1.212 99 A CA 0.633 52.578 52.037 -0.154 0.000 0.843 99 A CB 0.138 19.055 19.000 -0.138 0.000 0.902 99 A HN 0.534 nan 8.150 nan 0.000 0.477 100 G N -1.416 107.286 108.800 -0.164 0.000 2.799 100 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.200 100 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.200 100 G C -0.122 174.720 174.900 -0.098 0.000 1.206 100 G CA 0.302 45.341 45.100 -0.102 0.000 0.827 100 G HN 0.679 nan 8.290 nan 0.000 0.511 101 E N 0.478 120.618 120.200 -0.100 0.000 2.367 101 E HA 0.539 4.889 4.350 -0.001 0.000 0.292 101 E C -2.219 174.324 176.600 -0.094 0.000 0.900 101 E CA -0.440 55.907 56.400 -0.087 0.000 0.807 101 E CB 1.561 31.227 29.700 -0.056 0.000 1.337 101 E HN 0.126 nan 8.360 nan 0.000 0.394 102 D N 3.169 123.498 120.400 -0.118 0.000 2.613 102 D HA 0.406 5.045 4.640 -0.001 0.000 0.312 102 D C -0.847 175.365 176.300 -0.148 0.000 1.202 102 D CA -0.267 53.664 54.000 -0.114 0.000 0.825 102 D CB 0.461 41.194 40.800 -0.111 0.000 1.113 102 D HN 0.514 nan 8.370 nan 0.000 0.502 103 A N 2.456 125.197 122.820 -0.132 0.000 2.531 103 A HA 0.333 4.652 4.320 -0.001 0.000 0.236 103 A C 0.207 177.687 177.584 -0.175 0.000 1.062 103 A CA 0.144 52.084 52.037 -0.161 0.000 0.760 103 A CB 0.363 19.300 19.000 -0.105 0.000 0.995 103 A HN 0.199 nan 8.150 nan 0.000 0.501 104 K N 3.156 123.408 120.400 -0.247 0.000 2.307 104 K HA 0.454 4.773 4.320 -0.001 0.000 0.263 104 K C -0.416 176.110 176.600 -0.123 0.000 0.973 104 K CA -0.258 55.906 56.287 -0.206 0.000 0.846 104 K CB 1.361 33.655 32.500 -0.343 0.000 1.100 104 K HN 0.652 nan 8.250 nan 0.000 0.438 105 L N 1.324 122.511 121.223 -0.061 0.000 2.475 105 L HA 0.375 4.715 4.340 -0.001 0.000 0.253 105 L C 0.214 177.111 176.870 0.046 0.000 1.198 105 L CA -0.987 53.849 54.840 -0.006 0.000 0.814 105 L CB 0.499 42.551 42.059 -0.011 0.000 1.134 105 L HN 0.133 nan 8.230 nan 0.000 0.478 106 V N 0.753 120.724 119.914 0.095 0.000 2.444 106 V HA 0.654 4.774 4.120 -0.001 0.000 0.294 106 V C -0.050 176.061 176.094 0.029 0.000 1.022 106 V CA -0.455 61.913 62.300 0.113 0.000 0.850 106 V CB 1.426 33.385 31.823 0.227 0.000 0.992 106 V HN 0.858 nan 8.190 nan 0.000 0.426 107 A N 4.729 127.539 122.820 -0.016 0.000 2.386 107 A HA 0.917 5.236 4.320 -0.001 0.000 0.311 107 A C -0.937 176.574 177.584 -0.121 0.000 1.068 107 A CA -0.578 51.424 52.037 -0.059 0.000 0.743 107 A CB 1.903 20.870 19.000 -0.055 0.000 1.258 107 A HN 0.593 nan 8.150 nan 0.000 0.429 108 V N 2.956 122.779 119.914 -0.152 0.000 2.547 108 V HA 0.394 4.513 4.120 -0.001 0.000 0.299 108 V C -2.271 173.698 176.094 -0.209 0.000 1.040 108 V CA -1.904 60.224 62.300 -0.287 0.000 0.913 108 V CB 1.698 33.352 31.823 -0.281 0.000 0.992 108 V HN 0.797 nan 8.190 nan 0.000 0.449 109 P HA -0.064 nan 4.420 nan 0.000 0.263 109 P C -0.062 177.258 177.300 0.032 0.000 1.168 109 P CA 0.454 63.517 63.100 -0.061 0.000 0.759 109 P CB 0.102 31.790 31.700 -0.019 0.000 0.782 110 H N 2.406 121.462 119.070 -0.023 0.000 2.895 110 H HA -0.026 4.530 4.556 -0.001 0.000 0.371 110 H C 1.106 176.449 175.328 0.024 0.000 1.219 110 H CA 1.229 57.270 56.048 -0.011 0.000 1.431 110 H CB 0.812 30.563 29.762 -0.019 0.000 1.414 110 H HN 0.409 nan 8.280 nan 0.000 0.617 111 S N 2.639 118.228 115.700 -0.185 0.000 2.481 111 S HA -0.071 4.398 4.470 -0.001 0.000 0.231 111 S C 1.767 176.448 174.600 0.135 0.000 0.996 111 S CA 0.647 58.843 58.200 -0.007 0.000 0.942 111 S CB 0.098 63.242 63.200 -0.094 0.000 0.768 111 S HN 0.602 nan 8.310 nan 0.000 0.520 112 K N 0.889 121.491 120.400 0.337 0.000 2.365 112 K HA 0.199 4.518 4.320 -0.001 0.000 0.199 112 K C 1.296 177.981 176.600 0.143 0.000 1.045 112 K CA 0.563 56.983 56.287 0.221 0.000 0.962 112 K CB -0.144 32.468 32.500 0.186 0.000 0.759 112 K HN 0.450 nan 8.250 nan 0.000 0.469 113 L N -1.066 120.249 121.223 0.153 0.000 2.590 113 L HA 0.171 4.510 4.340 -0.001 0.000 0.227 113 L C 0.524 177.462 176.870 0.113 0.000 1.099 113 L CA -0.217 54.691 54.840 0.113 0.000 0.872 113 L CB 0.734 42.859 42.059 0.110 0.000 1.088 113 L HN -0.074 nan 8.230 nan 0.000 0.479 114 S N -0.778 114.994 115.700 0.121 0.000 2.675 114 S HA 0.210 4.679 4.470 -0.001 0.000 0.297 114 S C -0.326 174.335 174.600 0.100 0.000 1.035 114 S CA -0.644 57.623 58.200 0.112 0.000 0.852 114 S CB 1.233 64.527 63.200 0.157 0.000 1.051 114 S HN 0.118 nan 8.310 nan 0.000 0.451 115 K N 1.559 121.994 120.400 0.059 0.000 2.367 115 K HA 0.155 4.474 4.320 -0.001 0.000 0.194 115 K C 1.487 178.102 176.600 0.026 0.000 1.027 115 K CA 0.190 56.503 56.287 0.043 0.000 1.075 115 K CB 0.065 32.580 32.500 0.025 0.000 0.845 115 K HN 0.692 nan 8.250 nan 0.000 0.529 116 E N 0.108 120.288 120.200 -0.034 0.000 2.273 116 E HA -0.201 4.148 4.350 -0.001 0.000 0.198 116 E C 0.132 176.577 176.600 -0.259 0.000 1.002 116 E CA 1.371 57.649 56.400 -0.203 0.000 0.828 116 E CB 0.116 29.574 29.700 -0.403 0.000 0.747 116 E HN 0.356 nan 8.360 nan 0.000 0.491 117 Y N -0.949 119.374 120.300 0.038 0.000 2.706 117 Y HA 0.182 4.732 4.550 -0.001 0.000 0.255 117 Y C 0.765 176.553 175.900 -0.187 0.000 1.163 117 Y CA -0.546 57.480 58.100 -0.124 0.000 1.174 117 Y CB 0.614 39.003 38.460 -0.118 0.000 1.200 117 Y HN -0.038 nan 8.280 nan 0.000 0.544 118 D N -0.046 120.394 120.400 0.067 0.000 2.178 118 D HA -0.184 4.455 4.640 -0.001 0.000 0.201 118 D C 2.100 178.410 176.300 0.017 0.000 0.980 118 D CA 1.614 55.634 54.000 0.034 0.000 0.842 118 D CB -0.158 40.673 40.800 0.052 0.000 0.948 118 D HN 0.585 nan 8.370 nan 0.000 0.472 119 H N -0.246 118.823 119.070 -0.002 0.000 2.529 119 H HA 0.048 4.604 4.556 -0.001 0.000 0.277 119 H C 0.657 175.988 175.328 0.004 0.000 0.999 119 H CA 0.160 56.203 56.048 -0.008 0.000 1.256 119 H CB -0.368 29.381 29.762 -0.021 0.000 1.402 119 H HN 0.122 nan 8.280 nan 0.000 0.566 120 I N 2.326 122.616 120.570 -0.465 0.000 2.278 120 I HA 0.098 4.267 4.170 -0.001 0.000 0.296 120 I C 0.714 176.752 176.117 -0.133 0.000 1.121 120 I CA 0.014 61.142 61.300 -0.287 0.000 1.267 120 I CB 0.923 38.744 38.000 -0.298 0.000 1.447 120 I HN 0.022 nan 8.210 nan 0.000 0.509 121 K N 2.196 122.547 120.400 -0.082 0.000 2.365 121 K HA 0.184 4.503 4.320 -0.001 0.000 0.195 121 K C 0.166 176.741 176.600 -0.041 0.000 1.079 121 K CA 0.238 56.493 56.287 -0.053 0.000 0.979 121 K CB 0.543 33.023 32.500 -0.033 0.000 0.929 121 K HN 0.474 nan 8.250 nan 0.000 0.523 122 D N -1.399 118.977 120.400 -0.040 0.000 2.626 122 D HA 0.035 4.675 4.640 -0.001 0.000 0.278 122 D C 0.253 176.527 176.300 -0.044 0.000 1.211 122 D CA -0.434 53.549 54.000 -0.028 0.000 0.903 122 D CB 2.133 42.922 40.800 -0.017 0.000 1.408 122 D HN -0.239 nan 8.370 nan 0.000 0.454 123 V N 1.886 121.778 119.914 -0.036 0.000 2.568 123 V HA -0.190 3.929 4.120 -0.001 0.000 0.253 123 V C 1.536 177.543 176.094 -0.144 0.000 1.072 123 V CA 2.254 64.504 62.300 -0.083 0.000 1.084 123 V CB -0.476 31.339 31.823 -0.013 0.000 0.676 123 V HN 0.513 nan 8.190 nan 0.000 0.469 124 N N -1.064 117.582 118.700 -0.091 0.000 2.463 124 N HA -0.085 4.654 4.740 -0.001 0.000 0.181 124 N C 1.154 176.621 175.510 -0.071 0.000 1.078 124 N CA 0.903 53.900 53.050 -0.089 0.000 0.902 124 N CB -0.360 38.099 38.487 -0.047 0.000 0.970 124 N HN 0.436 nan 8.380 nan 0.000 0.451 125 D N 0.856 121.220 120.400 -0.061 0.000 2.277 125 D HA 0.109 4.748 4.640 -0.001 0.000 0.208 125 D C 0.553 176.835 176.300 -0.031 0.000 0.962 125 D CA 0.157 54.139 54.000 -0.030 0.000 0.865 125 D CB 0.335 41.112 40.800 -0.038 0.000 0.939 125 D HN 0.263 nan 8.370 nan 0.000 0.510 126 L N 2.015 123.189 121.223 -0.082 0.000 2.397 126 L HA 0.195 4.534 4.340 -0.001 0.000 0.271 126 L C -1.986 174.835 176.870 -0.082 0.000 1.148 126 L CA -1.763 53.026 54.840 -0.085 0.000 0.825 126 L CB 0.451 42.409 42.059 -0.169 0.000 1.117 126 L HN -0.221 nan 8.230 nan 0.000 0.456 127 P HA -0.073 nan 4.420 nan 0.000 0.265 127 P C 0.294 177.552 177.300 -0.069 0.000 1.187 127 P CA 0.041 63.126 63.100 -0.025 0.000 0.766 127 P CB 0.643 32.349 31.700 0.011 0.000 0.820 128 E N 1.647 121.813 120.200 -0.057 0.000 2.072 128 E HA -0.126 4.223 4.350 -0.001 0.000 0.190 128 E C 1.698 178.280 176.600 -0.029 0.000 0.982 128 E CA 0.957 57.318 56.400 -0.065 0.000 0.803 128 E CB -0.270 29.405 29.700 -0.041 0.000 0.755 128 E HN 0.306 nan 8.360 nan 0.000 0.453 129 L N 0.795 122.015 121.223 -0.006 0.000 1.990 129 L HA -0.241 4.098 4.340 -0.001 0.000 0.213 129 L C 2.603 179.494 176.870 0.035 0.000 1.072 129 L CA 1.363 56.213 54.840 0.016 0.000 0.755 129 L CB -0.569 41.502 42.059 0.020 0.000 0.889 129 L HN 0.194 nan 8.230 nan 0.000 0.432 130 L N -0.645 120.596 121.223 0.030 0.000 2.046 130 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 130 L C 2.419 179.340 176.870 0.085 0.000 1.077 130 L CA 1.841 56.714 54.840 0.056 0.000 0.747 130 L CB -0.642 41.439 42.059 0.036 0.000 0.896 130 L HN 0.222 nan 8.230 nan 0.000 0.432 131 K N -0.947 119.449 120.400 -0.006 0.000 2.062 131 K HA -0.043 4.277 4.320 -0.001 0.000 0.205 131 K C 2.098 178.847 176.600 0.248 0.000 1.051 131 K CA 1.146 57.420 56.287 -0.020 0.000 0.941 131 K CB -0.363 31.841 32.500 -0.493 0.000 0.719 131 K HN 0.428 nan 8.250 nan 0.000 0.440 132 A N 1.501 124.406 122.820 0.142 0.000 1.917 132 A HA -0.280 4.039 4.320 -0.001 0.000 0.219 132 A C 2.118 179.845 177.584 0.238 0.000 1.182 132 A CA 1.657 53.808 52.037 0.189 0.000 0.633 132 A CB -0.584 18.478 19.000 0.103 0.000 0.819 132 A HN 0.362 nan 8.150 nan 0.000 0.448 133 Q N -0.758 119.155 119.800 0.189 0.000 2.167 133 Q HA -0.084 4.255 4.340 -0.001 0.000 0.202 133 Q C 1.954 178.105 176.000 0.252 0.000 0.970 133 Q CA 1.289 57.202 55.803 0.182 0.000 0.855 133 Q CB -0.170 28.628 28.738 0.101 0.000 0.911 133 Q HN 0.759 nan 8.270 nan 0.000 0.438 134 I N 0.112 120.872 120.570 0.316 0.000 2.233 134 I HA -0.214 3.955 4.170 -0.001 0.000 0.243 134 I C 2.411 178.802 176.117 0.457 0.000 1.093 134 I CA 0.807 62.349 61.300 0.402 0.000 1.380 134 I CB -0.396 37.915 38.000 0.518 0.000 1.067 134 I HN 0.207 nan 8.210 nan 0.000 0.413 135 A N 0.278 123.359 122.820 0.434 0.000 1.873 135 A HA -0.323 3.996 4.320 -0.001 0.000 0.218 135 A C 2.359 180.088 177.584 0.243 0.000 1.193 135 A CA 2.025 54.242 52.037 0.299 0.000 0.629 135 A CB -1.247 17.954 19.000 0.336 0.000 0.826 135 A HN 0.527 nan 8.150 nan 0.000 0.447 136 H N -1.922 117.267 119.070 0.198 0.000 2.352 136 H HA -0.189 4.366 4.556 -0.001 0.000 0.299 136 H C 1.967 177.385 175.328 0.150 0.000 1.097 136 H CA 2.210 58.364 56.048 0.177 0.000 1.311 136 H CB -0.321 29.549 29.762 0.180 0.000 1.377 136 H HN 0.498 nan 8.280 nan 0.000 0.504 137 F N 0.587 120.510 119.950 -0.046 0.000 2.113 137 F HA -0.163 4.363 4.527 -0.001 0.000 0.297 137 F C 2.069 177.638 175.800 -0.385 0.000 1.103 137 F CA 1.243 59.068 58.000 -0.293 0.000 1.248 137 F CB -0.870 37.830 39.000 -0.500 0.000 0.999 137 F HN 0.013 nan 8.300 nan 0.000 0.475 138 F N 1.209 121.031 119.950 -0.213 0.000 2.134 138 F HA -0.137 4.389 4.527 -0.001 0.000 0.299 138 F C 2.455 178.161 175.800 -0.156 0.000 1.097 138 F CA 1.791 59.655 58.000 -0.227 0.000 1.264 138 F CB -0.937 37.996 39.000 -0.112 0.000 1.001 138 F HN 0.050 nan 8.300 nan 0.000 0.479 139 E N -1.181 118.935 120.200 -0.139 0.000 2.110 139 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 139 E C 1.579 177.805 176.600 -0.623 0.000 0.988 139 E CA 1.740 57.908 56.400 -0.387 0.000 0.804 139 E CB -0.256 29.090 29.700 -0.590 0.000 0.745 139 E HN 0.603 nan 8.360 nan 0.000 0.458 140 H N -1.898 117.003 119.070 -0.282 0.000 2.750 140 H HA 0.003 4.559 4.556 -0.001 0.000 0.263 140 H C 1.582 176.739 175.328 -0.285 0.000 0.964 140 H CA 0.369 56.245 56.048 -0.288 0.000 1.205 140 H CB 0.161 29.683 29.762 -0.401 0.000 1.454 140 H HN 0.247 nan 8.280 nan 0.000 0.503 141 Y N 1.808 121.775 120.300 -0.556 0.000 2.193 141 Y HA -0.144 4.406 4.550 -0.001 0.000 0.285 141 Y C 0.885 176.573 175.900 -0.353 0.000 1.166 141 Y CA 1.104 58.809 58.100 -0.657 0.000 1.181 141 Y CB -0.237 37.352 38.460 -1.451 0.000 0.976 141 Y HN -0.127 nan 8.280 nan 0.000 0.520 142 K N 0.569 120.563 120.400 -0.677 0.000 2.493 142 K HA 0.040 4.359 4.320 -0.001 0.000 0.207 142 K C 0.648 177.107 176.600 -0.234 0.000 1.033 142 K CA 0.215 56.194 56.287 -0.513 0.000 1.161 142 K CB 0.137 32.258 32.500 -0.632 0.000 0.873 142 K HN 0.193 nan 8.250 nan 0.000 0.491 143 D N 1.310 121.617 120.400 -0.155 0.000 2.116 143 D HA -0.168 4.471 4.640 -0.001 0.000 0.193 143 D C 1.209 177.481 176.300 -0.048 0.000 0.998 143 D CA 1.270 55.234 54.000 -0.060 0.000 0.836 143 D CB 0.172 40.965 40.800 -0.012 0.000 0.951 143 D HN 0.209 nan 8.370 nan 0.000 0.449 144 L N 0.454 121.643 121.223 -0.057 0.000 2.612 144 L HA 0.113 4.452 4.340 -0.001 0.000 0.230 144 L C 0.346 177.192 176.870 -0.041 0.000 1.140 144 L CA 0.224 55.041 54.840 -0.038 0.000 0.896 144 L CB -0.054 41.990 42.059 -0.026 0.000 1.065 144 L HN -0.099 nan 8.230 nan 0.000 0.447 145 E N 1.082 121.244 120.200 -0.064 0.000 2.044 145 E HA 0.083 4.432 4.350 -0.001 0.000 0.282 145 E C 0.368 176.951 176.600 -0.028 0.000 1.031 145 E CA -0.355 56.009 56.400 -0.060 0.000 0.824 145 E CB 1.368 31.002 29.700 -0.110 0.000 1.076 145 E HN 0.043 nan 8.360 nan 0.000 0.395 146 K N 1.996 122.389 120.400 -0.012 0.000 1.990 146 K HA -0.164 4.155 4.320 -0.001 0.000 0.225 146 K C 1.325 177.940 176.600 0.024 0.000 1.053 146 K CA 1.558 57.847 56.287 0.003 0.000 0.982 146 K CB -0.588 31.914 32.500 0.003 0.000 0.734 146 K HN 0.561 nan 8.250 nan 0.000 0.448 147 G N 1.993 110.811 108.800 0.029 0.000 3.709 147 G HA2 0.076 4.035 3.960 -0.001 0.000 0.272 147 G HA3 0.076 4.035 3.960 -0.001 0.000 0.272 147 G C -0.215 174.733 174.900 0.080 0.000 1.259 147 G CA -0.148 44.991 45.100 0.065 0.000 1.512 147 G HN -0.025 nan 8.290 nan 0.000 0.625 148 K N 0.940 121.390 120.400 0.083 0.000 2.501 148 K HA 0.438 4.757 4.320 -0.001 0.000 0.252 148 K C -1.168 175.494 176.600 0.102 0.000 0.934 148 K CA -0.616 55.675 56.287 0.006 0.000 0.797 148 K CB 2.586 35.026 32.500 -0.099 0.000 1.270 148 K HN 0.479 nan 8.250 nan 0.000 0.431 149 W N 0.216 121.452 121.300 -0.106 0.000 3.146 149 W HA 0.655 5.314 4.660 -0.001 0.000 0.319 149 W C -1.852 174.617 176.519 -0.084 0.000 1.258 149 W CA -0.868 56.415 57.345 -0.103 0.000 1.189 149 W CB 0.472 29.886 29.460 -0.077 0.000 1.412 149 W HN 0.099 nan 8.180 nan 0.000 0.567 150 V N 2.323 122.327 119.914 0.150 0.000 2.686 150 V HA 0.347 4.466 4.120 -0.001 0.000 0.306 150 V C -0.568 175.615 176.094 0.148 0.000 1.065 150 V CA -0.851 61.466 62.300 0.029 0.000 0.894 150 V CB 1.971 33.790 31.823 -0.007 0.000 1.004 150 V HN 0.506 nan 8.190 nan 0.000 0.424 151 K N 4.002 124.483 120.400 0.135 0.000 2.339 151 K HA 0.637 4.956 4.320 -0.001 0.000 0.264 151 K C -1.166 175.440 176.600 0.010 0.000 0.986 151 K CA -0.460 55.896 56.287 0.115 0.000 0.866 151 K CB 1.731 34.330 32.500 0.165 0.000 1.103 151 K HN 0.446 nan 8.250 nan 0.000 0.441 152 V N 5.165 125.069 119.914 -0.016 0.000 2.387 152 V HA 0.009 4.129 4.120 -0.001 0.000 0.260 152 V C 1.181 177.241 176.094 -0.056 0.000 1.054 152 V CA -0.028 62.234 62.300 -0.063 0.000 0.967 152 V CB 0.869 32.656 31.823 -0.060 0.000 1.036 152 V HN 0.944 nan 8.190 nan 0.000 0.481 153 E N 3.407 123.557 120.200 -0.083 0.000 2.427 153 E HA 0.175 4.524 4.350 -0.001 0.000 0.196 153 E C 0.891 177.451 176.600 -0.066 0.000 1.028 153 E CA 0.799 57.164 56.400 -0.058 0.000 0.864 153 E CB 0.488 30.157 29.700 -0.052 0.000 0.813 153 E HN 0.966 nan 8.360 nan 0.000 0.514 154 G N -0.042 108.682 108.800 -0.127 0.000 2.371 154 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.663 154 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.663 154 G C -1.577 173.207 174.900 -0.193 0.000 1.311 154 G CA -0.549 44.502 45.100 -0.082 0.000 0.985 154 G HN 0.112 nan 8.290 nan 0.000 0.566 155 W N 0.518 121.829 121.300 0.018 0.000 2.512 155 W HA 0.707 5.366 4.660 -0.001 0.000 0.335 155 W C 0.577 177.101 176.519 0.008 0.000 1.088 155 W CA -0.317 57.036 57.345 0.014 0.000 1.236 155 W CB 1.696 31.168 29.460 0.021 0.000 1.307 155 W HN 0.687 nan 8.180 nan 0.000 0.567 156 E N 1.454 121.833 120.200 0.298 0.000 2.369 156 E HA 0.163 4.512 4.350 -0.001 0.000 0.270 156 E C -0.152 176.550 176.600 0.170 0.000 0.909 156 E CA -1.031 55.472 56.400 0.172 0.000 0.775 156 E CB 1.546 31.297 29.700 0.085 0.000 1.270 156 E HN 0.450 nan 8.360 nan 0.000 0.445 157 N N 0.308 119.069 118.700 0.102 0.000 2.294 157 N HA 0.040 4.779 4.740 -0.001 0.000 0.248 157 N C 0.514 176.058 175.510 0.057 0.000 1.300 157 N CA 0.415 53.506 53.050 0.069 0.000 0.925 157 N CB 0.249 38.763 38.487 0.045 0.000 1.188 157 N HN 0.460 nan 8.380 nan 0.000 0.512 158 A N -0.880 121.960 122.820 0.034 0.000 2.014 158 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 158 A C 1.935 179.528 177.584 0.015 0.000 1.163 158 A CA 1.256 53.305 52.037 0.021 0.000 0.652 158 A CB -0.754 18.248 19.000 0.003 0.000 0.808 158 A HN 0.749 nan 8.150 nan 0.000 0.449 159 E N 0.172 120.381 120.200 0.015 0.000 2.072 159 E HA 0.022 4.371 4.350 -0.001 0.000 0.190 159 E C 2.141 178.750 176.600 0.015 0.000 0.982 159 E CA 1.298 57.705 56.400 0.012 0.000 0.803 159 E CB -0.416 29.290 29.700 0.011 0.000 0.755 159 E HN 0.482 nan 8.360 nan 0.000 0.453 160 A N 0.566 123.399 122.820 0.022 0.000 1.930 160 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 160 A C 2.354 179.949 177.584 0.018 0.000 1.175 160 A CA 1.844 53.893 52.037 0.021 0.000 0.627 160 A CB -0.805 18.212 19.000 0.028 0.000 0.815 160 A HN 0.310 nan 8.150 nan 0.000 0.443 161 A N 0.113 122.947 122.820 0.023 0.000 1.858 161 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 161 A C 2.072 179.661 177.584 0.008 0.000 1.190 161 A CA 2.015 54.062 52.037 0.018 0.000 0.617 161 A CB -0.481 18.532 19.000 0.023 0.000 0.827 161 A HN 0.477 nan 8.150 nan 0.000 0.443 162 K N -0.116 120.288 120.400 0.006 0.000 2.209 162 K HA 0.054 4.373 4.320 -0.001 0.000 0.204 162 K C 2.071 178.676 176.600 0.008 0.000 1.048 162 K CA 0.995 57.281 56.287 -0.000 0.000 0.940 162 K CB -0.271 32.225 32.500 -0.006 0.000 0.729 162 K HN 0.470 nan 8.250 nan 0.000 0.451 163 A N 1.031 123.858 122.820 0.012 0.000 1.897 163 A HA -0.202 4.118 4.320 -0.001 0.000 0.215 163 A C 2.102 179.699 177.584 0.022 0.000 1.181 163 A CA 1.586 53.633 52.037 0.017 0.000 0.620 163 A CB -0.402 18.607 19.000 0.014 0.000 0.821 163 A HN 0.381 nan 8.150 nan 0.000 0.443 164 E N 0.015 120.226 120.200 0.017 0.000 2.085 164 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 164 E C 1.763 178.383 176.600 0.033 0.000 0.994 164 E CA 1.521 57.932 56.400 0.018 0.000 0.801 164 E CB -0.293 29.410 29.700 0.006 0.000 0.743 164 E HN 0.648 nan 8.360 nan 0.000 0.453 165 I N 0.046 120.634 120.570 0.029 0.000 2.142 165 I HA -0.279 3.891 4.170 -0.001 0.000 0.240 165 I C 2.356 178.524 176.117 0.085 0.000 1.078 165 I CA 0.905 62.229 61.300 0.040 0.000 1.343 165 I CB -0.289 37.712 38.000 0.003 0.000 1.046 165 I HN 0.073 nan 8.210 nan 0.000 0.405 166 V N 1.074 121.031 119.914 0.071 0.000 2.287 166 V HA -0.342 3.778 4.120 -0.001 0.000 0.248 166 V C 2.698 178.876 176.094 0.140 0.000 1.053 166 V CA 2.144 64.515 62.300 0.117 0.000 1.027 166 V CB -1.148 30.718 31.823 0.072 0.000 0.646 166 V HN 0.531 nan 8.190 nan 0.000 0.447 167 A N -0.809 122.061 122.820 0.083 0.000 1.933 167 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 167 A C 2.474 180.094 177.584 0.060 0.000 1.175 167 A CA 2.267 54.339 52.037 0.058 0.000 0.628 167 A CB -0.583 18.438 19.000 0.034 0.000 0.814 167 A HN 0.504 nan 8.150 nan 0.000 0.444 168 S N -1.455 114.294 115.700 0.081 0.000 2.395 168 S HA -0.013 4.456 4.470 -0.001 0.000 0.225 168 S C 1.606 176.280 174.600 0.124 0.000 1.027 168 S CA 0.985 59.234 58.200 0.082 0.000 0.965 168 S CB -0.428 62.821 63.200 0.082 0.000 0.812 168 S HN 0.605 nan 8.310 nan 0.000 0.482 169 F N 3.139 123.103 119.950 0.024 0.000 2.046 169 F HA -0.118 4.408 4.527 -0.001 0.000 0.297 169 F C 2.310 178.123 175.800 0.022 0.000 1.123 169 F CA 1.534 59.555 58.000 0.035 0.000 1.199 169 F CB -0.526 38.493 39.000 0.030 0.000 0.972 169 F HN 0.049 nan 8.300 nan 0.000 0.474 170 E N 0.339 120.503 120.200 -0.060 0.000 2.097 170 E HA -0.283 4.066 4.350 -0.001 0.000 0.196 170 E C 2.385 178.901 176.600 -0.140 0.000 1.000 170 E CA 1.427 57.743 56.400 -0.140 0.000 0.804 170 E CB -0.595 29.097 29.700 -0.014 0.000 0.740 170 E HN 0.399 nan 8.360 nan 0.000 0.454 171 R N 0.282 120.738 120.500 -0.073 0.000 2.105 171 R HA -0.108 4.232 4.340 -0.001 0.000 0.239 171 R C 2.082 178.334 176.300 -0.079 0.000 1.135 171 R CA 1.528 57.595 56.100 -0.055 0.000 0.967 171 R CB -0.134 30.154 30.300 -0.019 0.000 0.861 171 R HN 0.160 nan 8.270 nan 0.000 0.442 172 A N -0.122 122.632 122.820 -0.110 0.000 1.975 172 A HA 0.030 4.349 4.320 -0.001 0.000 0.215 172 A C 1.368 178.841 177.584 -0.185 0.000 1.170 172 A CA 0.455 52.426 52.037 -0.109 0.000 0.656 172 A CB -0.108 18.859 19.000 -0.056 0.000 0.821 172 A HN 0.235 nan 8.150 nan 0.000 0.449 173 K N -0.435 119.772 120.400 -0.322 0.000 3.018 173 K HA 0.117 4.437 4.320 -0.001 0.000 0.341 173 K C 0.824 177.312 176.600 -0.187 0.000 1.018 173 K CA 0.970 57.059 56.287 -0.330 0.000 1.146 173 K CB 0.034 32.242 32.500 -0.486 0.000 1.160 173 K HN 0.366 nan 8.250 nan 0.000 0.471 174 N N -1.162 117.443 118.700 -0.159 0.000 2.663 174 N HA 0.025 4.764 4.740 -0.001 0.000 0.250 174 N C -0.501 174.959 175.510 -0.083 0.000 1.043 174 N CA -0.032 52.959 53.050 -0.099 0.000 0.929 174 N CB 0.285 38.725 38.487 -0.079 0.000 1.665 174 N HN 0.204 nan 8.380 nan 0.000 0.484 175 K N 0.000 120.347 120.400 -0.088 0.000 2.780 175 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 175 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 175 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543