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 2qq1_1_D DATA FIRST_RESID 4 DATA SEQUENCE KKAVIGVVTI SDRASKGIYE DISGKAIIDY LKDVIITPFE VEYRVIPDER DATA SEQUENCE DLIEKTLIEL ADEKGCSLIL TTGGTGPAPR DVTPEATEAV CEKMLPGFGE DATA SEQUENCE LMRQVSLKQV PTAILSRQTA GIRGSCLIVN LPGKPQSIKV CLDAVMPAIP DATA SEQUENCE YCIDLIGGAY IDTDPNKVKA FRPKK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.639 176.600 0.065 0.000 0.988 4 K CA 0.000 56.316 56.287 0.049 0.000 0.838 4 K CB 0.000 32.530 32.500 0.051 0.000 1.064 5 K N 2.452 122.887 120.400 0.059 0.000 2.298 5 K HA 0.381 4.702 4.320 0.001 0.000 0.280 5 K C -0.618 176.032 176.600 0.084 0.000 1.032 5 K CA -0.166 56.163 56.287 0.070 0.000 0.958 5 K CB 1.406 33.939 32.500 0.055 0.000 0.978 5 K HN 0.492 nan 8.250 nan 0.000 0.472 6 A N 3.468 126.356 122.820 0.113 0.000 2.276 6 A HA 0.510 4.830 4.320 0.001 0.000 0.300 6 A C -0.644 177.031 177.584 0.152 0.000 1.235 6 A CA -0.788 51.325 52.037 0.126 0.000 0.867 6 A CB 0.549 19.639 19.000 0.151 0.000 1.137 6 A HN 0.512 nan 8.150 nan 0.000 0.527 7 V N 4.257 124.242 119.914 0.118 0.000 2.588 7 V HA 0.468 4.588 4.120 0.001 0.000 0.304 7 V C -0.375 175.788 176.094 0.114 0.000 1.042 7 V CA -0.270 62.107 62.300 0.127 0.000 0.877 7 V CB 1.660 33.532 31.823 0.082 0.000 0.996 7 V HN 0.775 nan 8.190 nan 0.000 0.425 8 I N 3.095 123.758 120.570 0.154 0.000 2.465 8 I HA 0.644 4.815 4.170 0.001 0.000 0.291 8 I C 0.667 176.847 176.117 0.105 0.000 1.014 8 I CA -0.441 60.923 61.300 0.106 0.000 1.093 8 I CB 2.097 40.153 38.000 0.093 0.000 1.267 8 I HN 0.738 nan 8.210 nan 0.000 0.431 9 G N 4.911 113.748 108.800 0.062 0.000 2.389 9 G HA2 0.604 4.564 3.960 0.001 0.000 0.317 9 G HA3 0.604 4.564 3.960 0.001 0.000 0.317 9 G C -0.951 173.982 174.900 0.056 0.000 1.137 9 G CA -0.319 44.814 45.100 0.055 0.000 0.870 9 G HN 0.347 nan 8.290 nan 0.000 0.496 10 V N 2.046 122.004 119.914 0.074 0.000 2.447 10 V HA 0.369 4.490 4.120 0.001 0.000 0.292 10 V C -0.538 175.545 176.094 -0.018 0.000 1.021 10 V CA -0.609 61.741 62.300 0.083 0.000 0.850 10 V CB 1.706 33.656 31.823 0.211 0.000 1.005 10 V HN 0.569 nan 8.190 nan 0.000 0.426 11 V N 3.517 123.396 119.914 -0.059 0.000 2.407 11 V HA 0.429 4.550 4.120 0.001 0.000 0.291 11 V C 0.264 176.293 176.094 -0.108 0.000 1.018 11 V CA -0.355 61.861 62.300 -0.140 0.000 0.842 11 V CB 1.978 33.741 31.823 -0.101 0.000 0.996 11 V HN 0.846 nan 8.190 nan 0.000 0.426 12 T N 6.752 121.210 114.554 -0.159 0.000 2.743 12 T HA 0.590 4.941 4.350 0.001 0.000 0.293 12 T C -0.075 174.584 174.700 -0.068 0.000 0.945 12 T CA 0.088 62.148 62.100 -0.066 0.000 1.030 12 T CB 0.290 69.151 68.868 -0.011 0.000 0.912 12 T HN 0.418 nan 8.240 nan 0.000 0.483 13 I N 4.185 124.733 120.570 -0.038 0.000 2.354 13 I HA 0.494 4.665 4.170 0.001 0.000 0.286 13 I C 0.018 176.128 176.117 -0.013 0.000 1.007 13 I CA -0.372 60.909 61.300 -0.032 0.000 1.167 13 I CB 0.925 38.907 38.000 -0.031 0.000 1.320 13 I HN 0.689 nan 8.210 nan 0.000 0.458 14 S N 2.508 118.203 115.700 -0.009 0.000 2.604 14 S HA 0.183 4.653 4.470 0.001 0.000 0.296 14 S C -0.233 174.371 174.600 0.006 0.000 1.097 14 S CA -0.944 57.258 58.200 0.004 0.000 0.883 14 S CB 1.397 64.608 63.200 0.017 0.000 1.081 14 S HN 0.513 nan 8.310 nan 0.000 0.448 15 D N 1.654 122.058 120.400 0.007 0.000 2.144 15 D HA -0.086 4.555 4.640 0.001 0.000 0.199 15 D C 1.782 178.090 176.300 0.014 0.000 0.984 15 D CA 1.216 55.220 54.000 0.007 0.000 0.834 15 D CB -0.078 40.725 40.800 0.005 0.000 0.955 15 D HN 0.617 nan 8.370 nan 0.000 0.465 16 R N 0.977 121.493 120.500 0.025 0.000 2.075 16 R HA -0.097 4.244 4.340 0.001 0.000 0.230 16 R C 2.264 178.593 176.300 0.049 0.000 1.140 16 R CA 1.760 57.885 56.100 0.041 0.000 0.928 16 R CB -0.425 29.913 30.300 0.062 0.000 0.834 16 R HN 0.085 nan 8.270 nan 0.000 0.429 17 A N -0.532 122.322 122.820 0.058 0.000 1.978 17 A HA -0.184 4.137 4.320 0.001 0.000 0.220 17 A C 2.182 179.796 177.584 0.050 0.000 1.170 17 A CA 1.967 54.046 52.037 0.070 0.000 0.636 17 A CB -0.859 18.186 19.000 0.074 0.000 0.810 17 A HN 0.485 nan 8.150 nan 0.000 0.448 18 S N -0.423 115.293 115.700 0.027 0.000 2.399 18 S HA -0.162 4.309 4.470 0.001 0.000 0.231 18 S C 1.975 176.582 174.600 0.011 0.000 1.022 18 S CA 1.516 59.724 58.200 0.014 0.000 0.983 18 S CB -0.275 62.925 63.200 0.001 0.000 0.803 18 S HN 0.537 nan 8.310 nan 0.000 0.480 19 K N 0.354 120.758 120.400 0.006 0.000 2.103 19 K HA 0.008 4.329 4.320 0.001 0.000 0.207 19 K C 1.746 178.337 176.600 -0.015 0.000 1.048 19 K CA 1.030 57.311 56.287 -0.010 0.000 0.930 19 K CB -1.080 31.406 32.500 -0.023 0.000 0.716 19 K HN 0.581 nan 8.250 nan 0.000 0.444 20 G N 0.821 109.618 108.800 -0.004 0.000 2.141 20 G HA2 -0.242 3.719 3.960 0.001 0.000 0.231 20 G HA3 -0.242 3.719 3.960 0.001 0.000 0.231 20 G C 0.870 175.737 174.900 -0.054 0.000 0.984 20 G CA 0.314 45.411 45.100 -0.004 0.000 0.660 20 G HN 0.283 nan 8.290 nan 0.000 0.525 21 I N -1.142 119.368 120.570 -0.100 0.000 2.493 21 I HA 0.093 4.264 4.170 0.001 0.000 0.254 21 I C 1.341 177.172 176.117 -0.478 0.000 1.160 21 I CA 1.396 62.519 61.300 -0.295 0.000 1.445 21 I CB -0.095 37.732 38.000 -0.288 0.000 1.086 21 I HN 0.410 nan 8.210 nan 0.000 0.433 22 Y N -1.336 118.976 120.300 0.021 0.000 2.840 22 Y HA 0.221 4.771 4.550 0.001 0.000 0.324 22 Y C -0.052 175.864 175.900 0.026 0.000 1.378 22 Y CA -1.279 56.833 58.100 0.020 0.000 1.077 22 Y CB 0.951 39.422 38.460 0.019 0.000 1.361 22 Y HN -0.193 nan 8.280 nan 0.000 0.459 23 E N 1.409 121.761 120.200 0.254 0.000 2.289 23 E HA 0.034 4.385 4.350 0.001 0.000 0.278 23 E C -1.187 175.478 176.600 0.109 0.000 1.032 23 E CA -0.443 56.034 56.400 0.128 0.000 0.854 23 E CB 0.858 30.606 29.700 0.079 0.000 1.046 23 E HN 0.502 nan 8.360 nan 0.000 0.409 24 D N 5.515 125.976 120.400 0.102 0.000 2.508 24 D HA 0.018 4.659 4.640 0.001 0.000 0.224 24 D C 1.210 177.557 176.300 0.079 0.000 1.171 24 D CA -0.216 53.851 54.000 0.112 0.000 1.006 24 D CB -0.251 40.658 40.800 0.182 0.000 1.073 24 D HN 0.604 nan 8.370 nan 0.000 0.513 25 I N -0.357 120.247 120.570 0.056 0.000 2.394 25 I HA -0.148 4.023 4.170 0.001 0.000 0.251 25 I C 1.610 177.756 176.117 0.048 0.000 1.136 25 I CA 0.367 61.690 61.300 0.037 0.000 1.425 25 I CB -0.201 37.808 38.000 0.016 0.000 1.079 25 I HN 0.052 nan 8.210 nan 0.000 0.425 26 S N 1.983 117.717 115.700 0.058 0.000 2.343 26 S HA -0.053 4.418 4.470 0.001 0.000 0.219 26 S C 2.150 176.800 174.600 0.084 0.000 1.033 26 S CA 1.506 59.741 58.200 0.058 0.000 1.014 26 S CB -1.103 62.128 63.200 0.051 0.000 0.915 26 S HN 0.702 nan 8.310 nan 0.000 0.435 27 G N 1.885 110.766 108.800 0.134 0.000 2.446 27 G HA2 -0.234 3.726 3.960 0.001 0.000 0.217 27 G HA3 -0.234 3.726 3.960 0.001 0.000 0.217 27 G C 1.359 176.344 174.900 0.140 0.000 1.168 27 G CA 0.843 46.072 45.100 0.214 0.000 0.771 27 G HN 0.442 nan 8.290 nan 0.000 0.551 28 K N 0.557 121.001 120.400 0.073 0.000 2.211 28 K HA 0.144 4.464 4.320 0.001 0.000 0.203 28 K C 2.891 179.525 176.600 0.057 0.000 1.050 28 K CA 0.699 57.001 56.287 0.025 0.000 0.945 28 K CB -0.110 32.385 32.500 -0.009 0.000 0.732 28 K HN 0.286 nan 8.250 nan 0.000 0.451 29 A N 1.642 124.501 122.820 0.066 0.000 1.898 29 A HA -0.131 4.190 4.320 0.001 0.000 0.216 29 A C 2.091 179.741 177.584 0.110 0.000 1.181 29 A CA 1.162 53.246 52.037 0.078 0.000 0.620 29 A CB -0.486 18.549 19.000 0.059 0.000 0.819 29 A HN 0.143 nan 8.150 nan 0.000 0.442 30 I N -0.338 120.288 120.570 0.093 0.000 2.179 30 I HA -0.259 3.912 4.170 0.001 0.000 0.242 30 I C 2.317 178.525 176.117 0.152 0.000 1.088 30 I CA 1.361 62.717 61.300 0.095 0.000 1.357 30 I CB -0.350 37.693 38.000 0.071 0.000 1.051 30 I HN 0.300 nan 8.210 nan 0.000 0.409 31 I N 0.675 121.327 120.570 0.137 0.000 2.179 31 I HA -0.311 3.860 4.170 0.001 0.000 0.242 31 I C 2.071 178.280 176.117 0.155 0.000 1.088 31 I CA 1.403 62.791 61.300 0.148 0.000 1.357 31 I CB -0.535 37.520 38.000 0.092 0.000 1.051 31 I HN 0.253 nan 8.210 nan 0.000 0.409 32 D N 0.000 120.474 120.400 0.123 0.000 2.144 32 D HA -0.232 4.408 4.640 0.001 0.000 0.199 32 D C 1.916 178.290 176.300 0.124 0.000 0.984 32 D CA 1.344 55.406 54.000 0.104 0.000 0.834 32 D CB -0.350 40.496 40.800 0.076 0.000 0.955 32 D HN 0.391 nan 8.370 nan 0.000 0.465 33 Y N 1.411 121.736 120.300 0.041 0.000 2.114 33 Y HA -0.179 4.372 4.550 0.001 0.000 0.284 33 Y C 2.309 178.223 175.900 0.023 0.000 1.143 33 Y CA 1.317 59.433 58.100 0.027 0.000 1.135 33 Y CB -0.295 38.175 38.460 0.018 0.000 0.980 33 Y HN -0.116 nan 8.280 nan 0.000 0.499 34 L N 0.206 121.585 121.223 0.259 0.000 1.989 34 L HA -0.297 4.043 4.340 0.001 0.000 0.211 34 L C 2.408 179.346 176.870 0.112 0.000 1.071 34 L CA 1.975 56.880 54.840 0.108 0.000 0.749 34 L CB -0.631 41.472 42.059 0.073 0.000 0.890 34 L HN 0.152 nan 8.230 nan 0.000 0.431 35 K N -0.400 120.155 120.400 0.258 0.000 2.152 35 K HA -0.236 4.085 4.320 0.001 0.000 0.206 35 K C 1.729 178.398 176.600 0.115 0.000 1.048 35 K CA 1.742 58.197 56.287 0.280 0.000 0.933 35 K CB -0.231 32.375 32.500 0.175 0.000 0.721 35 K HN 0.284 nan 8.250 nan 0.000 0.447 36 D N 0.341 120.747 120.400 0.009 0.000 2.103 36 D HA -0.126 4.514 4.640 0.001 0.000 0.199 36 D C 1.805 178.033 176.300 -0.120 0.000 0.978 36 D CA 1.288 55.243 54.000 -0.075 0.000 0.829 36 D CB 0.279 40.990 40.800 -0.148 0.000 0.981 36 D HN 0.062 nan 8.370 nan 0.000 0.464 37 V N -0.955 118.837 119.914 -0.203 0.000 2.825 37 V HA 0.247 4.368 4.120 0.001 0.000 0.246 37 V C 1.268 177.310 176.094 -0.087 0.000 1.068 37 V CA 0.054 62.243 62.300 -0.184 0.000 1.088 37 V CB -0.516 31.127 31.823 -0.300 0.000 0.733 37 V HN 0.037 nan 8.190 nan 0.000 0.468 38 I N 2.162 122.685 120.570 -0.079 0.000 2.533 38 I HA 0.182 4.353 4.170 0.001 0.000 0.284 38 I C 1.271 177.426 176.117 0.062 0.000 1.109 38 I CA 0.198 61.454 61.300 -0.073 0.000 1.412 38 I CB 1.271 39.079 38.000 -0.320 0.000 1.396 38 I HN 0.364 nan 8.210 nan 0.000 0.543 39 I N 1.371 121.973 120.570 0.054 0.000 4.057 39 I HA 0.167 4.338 4.170 0.001 0.000 0.334 39 I C 0.881 177.076 176.117 0.130 0.000 1.308 39 I CA -0.002 61.352 61.300 0.090 0.000 1.125 39 I CB 0.390 38.426 38.000 0.060 0.000 1.034 39 I HN 0.504 nan 8.210 nan 0.000 0.401 40 T N 3.161 117.805 114.554 0.150 0.000 2.928 40 T HA 0.449 4.800 4.350 0.001 0.000 0.284 40 T C -2.466 172.407 174.700 0.288 0.000 1.008 40 T CA -1.792 60.422 62.100 0.190 0.000 1.057 40 T CB 1.109 70.076 68.868 0.164 0.000 1.018 40 T HN 0.080 nan 8.240 nan 0.000 0.493 41 P HA 0.289 nan 4.420 nan 0.000 0.268 41 P C -1.079 176.397 177.300 0.293 0.000 1.204 41 P CA -0.000 63.208 63.100 0.180 0.000 0.768 41 P CB -0.081 31.677 31.700 0.097 0.000 0.842 42 F N -0.873 119.097 119.950 0.033 0.000 2.703 42 F HA 0.563 5.091 4.527 0.001 0.000 0.308 42 F C -1.138 174.679 175.800 0.029 0.000 1.126 42 F CA -1.082 56.937 58.000 0.031 0.000 0.959 42 F CB 1.175 40.192 39.000 0.028 0.000 1.297 42 F HN 0.054 nan 8.300 nan 0.000 0.441 43 E N 1.455 121.712 120.200 0.094 0.000 2.232 43 E HA 0.716 5.067 4.350 0.001 0.000 0.264 43 E C -1.226 175.467 176.600 0.154 0.000 0.973 43 E CA -0.969 55.434 56.400 0.006 0.000 0.849 43 E CB 2.760 32.475 29.700 0.026 0.000 1.198 43 E HN 0.552 nan 8.360 nan 0.000 0.407 44 V N 1.663 121.635 119.914 0.097 0.000 2.540 44 V HA 0.251 4.372 4.120 0.001 0.000 0.302 44 V C -0.414 175.754 176.094 0.124 0.000 1.035 44 V CA -0.747 61.647 62.300 0.156 0.000 0.873 44 V CB 1.977 33.901 31.823 0.167 0.000 0.992 44 V HN 0.448 nan 8.190 nan 0.000 0.428 45 E N 3.549 123.828 120.200 0.132 0.000 2.102 45 E HA 0.308 4.658 4.350 0.001 0.000 0.263 45 E C -1.533 175.157 176.600 0.151 0.000 0.894 45 E CA -0.402 56.066 56.400 0.113 0.000 0.746 45 E CB 2.176 31.918 29.700 0.070 0.000 1.129 45 E HN 0.645 nan 8.360 nan 0.000 0.416 46 Y N 3.575 123.893 120.300 0.031 0.000 2.387 46 Y HA 0.465 5.016 4.550 0.001 0.000 0.336 46 Y C -0.572 175.340 175.900 0.020 0.000 1.067 46 Y CA -0.559 57.558 58.100 0.029 0.000 1.114 46 Y CB 0.899 39.377 38.460 0.031 0.000 1.208 46 Y HN 0.248 nan 8.280 nan 0.000 0.458 47 R N 4.485 124.548 120.500 -0.730 0.000 2.651 47 R HA 0.603 4.944 4.340 0.001 0.000 0.278 47 R C -1.995 173.873 176.300 -0.720 0.000 1.010 47 R CA -1.056 54.714 56.100 -0.551 0.000 0.896 47 R CB 1.890 32.044 30.300 -0.243 0.000 1.211 47 R HN 0.538 nan 8.270 nan 0.000 0.456 48 V N 4.183 123.841 119.914 -0.427 0.000 2.443 48 V HA 0.598 4.719 4.120 0.001 0.000 0.293 48 V C 0.133 176.155 176.094 -0.120 0.000 1.021 48 V CA -0.752 61.402 62.300 -0.243 0.000 0.848 48 V CB 1.634 33.406 31.823 -0.084 0.000 0.998 48 V HN 0.723 nan 8.190 nan 0.000 0.424 49 I N 2.743 123.258 120.570 -0.092 0.000 2.969 49 I HA 0.802 4.972 4.170 0.001 0.000 0.307 49 I C -2.861 173.234 176.117 -0.036 0.000 1.149 49 I CA -2.582 58.684 61.300 -0.057 0.000 1.008 49 I CB 3.042 41.006 38.000 -0.061 0.000 1.232 49 I HN 0.353 nan 8.210 nan 0.000 0.435 50 P HA 0.159 nan 4.420 nan 0.000 0.276 50 P C -1.046 176.244 177.300 -0.017 0.000 1.252 50 P CA -0.179 62.912 63.100 -0.015 0.000 0.802 50 P CB 0.503 32.196 31.700 -0.012 0.000 1.035 51 D N -0.791 119.602 120.400 -0.012 0.000 2.662 51 D HA 0.055 4.695 4.640 0.001 0.000 0.228 51 D C -0.251 176.042 176.300 -0.013 0.000 1.093 51 D CA 0.129 54.121 54.000 -0.013 0.000 1.075 51 D CB -0.836 39.959 40.800 -0.009 0.000 1.122 51 D HN 0.255 nan 8.370 nan 0.000 0.475 52 E N 1.293 121.484 120.200 -0.015 0.000 2.073 52 E HA 0.141 4.492 4.350 0.001 0.000 0.269 52 E C 0.881 177.471 176.600 -0.016 0.000 0.917 52 E CA -0.911 55.481 56.400 -0.014 0.000 0.757 52 E CB 1.409 31.100 29.700 -0.014 0.000 1.111 52 E HN 0.061 nan 8.360 nan 0.000 0.410 53 R N 2.647 123.138 120.500 -0.014 0.000 2.162 53 R HA -0.254 4.086 4.340 0.001 0.000 0.245 53 R C 1.581 177.871 176.300 -0.016 0.000 1.129 53 R CA 2.545 58.636 56.100 -0.015 0.000 0.940 53 R CB -0.452 29.840 30.300 -0.013 0.000 0.875 53 R HN 0.695 nan 8.270 nan 0.000 0.437 54 D N -0.270 120.122 120.400 -0.015 0.000 2.116 54 D HA -0.197 4.443 4.640 0.001 0.000 0.193 54 D C 2.069 178.359 176.300 -0.017 0.000 0.998 54 D CA 1.484 55.475 54.000 -0.015 0.000 0.836 54 D CB -0.306 40.486 40.800 -0.012 0.000 0.951 54 D HN 0.223 nan 8.370 nan 0.000 0.449 55 L N 0.042 121.254 121.223 -0.019 0.000 2.056 55 L HA 0.015 4.356 4.340 0.001 0.000 0.207 55 L C 2.336 179.190 176.870 -0.027 0.000 1.078 55 L CA 1.304 56.131 54.840 -0.022 0.000 0.749 55 L CB -0.370 41.675 42.059 -0.023 0.000 0.901 55 L HN 0.228 nan 8.230 nan 0.000 0.433 56 I N -0.828 119.725 120.570 -0.028 0.000 2.179 56 I HA -0.309 3.862 4.170 0.001 0.000 0.242 56 I C 2.366 178.465 176.117 -0.030 0.000 1.088 56 I CA 1.458 62.739 61.300 -0.032 0.000 1.357 56 I CB -0.464 37.517 38.000 -0.030 0.000 1.051 56 I HN 0.313 nan 8.210 nan 0.000 0.409 57 E N 1.055 121.240 120.200 -0.026 0.000 2.058 57 E HA -0.249 4.102 4.350 0.001 0.000 0.194 57 E C 2.204 178.790 176.600 -0.023 0.000 0.997 57 E CA 1.308 57.693 56.400 -0.024 0.000 0.801 57 E CB -0.081 29.607 29.700 -0.020 0.000 0.746 57 E HN 0.460 nan 8.360 nan 0.000 0.450 58 K N 0.091 120.478 120.400 -0.021 0.000 2.097 58 K HA -0.098 4.223 4.320 0.001 0.000 0.206 58 K C 2.290 178.876 176.600 -0.022 0.000 1.049 58 K CA 1.511 57.786 56.287 -0.020 0.000 0.933 58 K CB -0.161 32.328 32.500 -0.018 0.000 0.717 58 K HN 0.054 nan 8.250 nan 0.000 0.442 59 T N 2.020 116.558 114.554 -0.028 0.000 2.737 59 T HA -0.079 4.272 4.350 0.001 0.000 0.265 59 T C 1.886 176.567 174.700 -0.032 0.000 1.038 59 T CA 1.011 63.091 62.100 -0.033 0.000 1.144 59 T CB -0.181 68.659 68.868 -0.046 0.000 0.866 59 T HN 0.099 nan 8.240 nan 0.000 0.434 60 L N 0.315 121.518 121.223 -0.033 0.000 2.017 60 L HA -0.053 4.288 4.340 0.001 0.000 0.208 60 L C 2.508 179.363 176.870 -0.026 0.000 1.073 60 L CA 1.309 56.130 54.840 -0.032 0.000 0.745 60 L CB -0.628 41.410 42.059 -0.035 0.000 0.894 60 L HN 0.262 nan 8.230 nan 0.000 0.432 61 I N -0.298 120.258 120.570 -0.023 0.000 2.226 61 I HA -0.297 3.873 4.170 0.001 0.000 0.245 61 I C 2.678 178.786 176.117 -0.014 0.000 1.100 61 I CA 1.345 62.634 61.300 -0.018 0.000 1.374 61 I CB -0.300 37.690 38.000 -0.017 0.000 1.057 61 I HN 0.375 nan 8.210 nan 0.000 0.413 62 E N 1.431 121.623 120.200 -0.014 0.000 2.051 62 E HA -0.220 4.131 4.350 0.001 0.000 0.192 62 E C 2.396 178.992 176.600 -0.006 0.000 0.991 62 E CA 1.240 57.634 56.400 -0.010 0.000 0.799 62 E CB -0.012 29.682 29.700 -0.011 0.000 0.748 62 E HN 0.453 nan 8.360 nan 0.000 0.449 63 L N 0.300 121.518 121.223 -0.009 0.000 2.046 63 L HA -0.171 4.170 4.340 0.001 0.000 0.208 63 L C 2.702 179.571 176.870 -0.001 0.000 1.077 63 L CA 1.227 56.065 54.840 -0.003 0.000 0.747 63 L CB -0.494 41.561 42.059 -0.008 0.000 0.896 63 L HN 0.215 nan 8.230 nan 0.000 0.432 64 A N -0.161 122.654 122.820 -0.008 0.000 1.874 64 A HA -0.164 4.157 4.320 0.001 0.000 0.214 64 A C 1.852 179.434 177.584 -0.005 0.000 1.189 64 A CA 1.774 53.806 52.037 -0.008 0.000 0.615 64 A CB -0.422 18.567 19.000 -0.017 0.000 0.830 64 A HN 0.324 nan 8.150 nan 0.000 0.443 65 D N -0.505 119.891 120.400 -0.006 0.000 2.120 65 D HA -0.030 4.611 4.640 0.001 0.000 0.202 65 D C 1.977 178.277 176.300 0.000 0.000 0.972 65 D CA 1.349 55.347 54.000 -0.004 0.000 0.837 65 D CB -0.155 40.641 40.800 -0.006 0.000 0.989 65 D HN 0.609 nan 8.370 nan 0.000 0.469 66 E N -0.226 119.975 120.200 0.001 0.000 2.216 66 E HA 0.036 4.386 4.350 0.001 0.000 0.192 66 E C 1.337 177.942 176.600 0.008 0.000 0.973 66 E CA 0.440 56.842 56.400 0.004 0.000 0.851 66 E CB 0.346 30.047 29.700 0.002 0.000 0.804 66 E HN 0.005 nan 8.360 nan 0.000 0.477 67 K N -0.077 120.329 120.400 0.010 0.000 2.404 67 K HA 0.103 4.424 4.320 0.001 0.000 0.194 67 K C 0.906 177.518 176.600 0.021 0.000 1.023 67 K CA 0.559 56.856 56.287 0.017 0.000 1.094 67 K CB 0.760 33.272 32.500 0.019 0.000 0.841 67 K HN 0.228 nan 8.250 nan 0.000 0.523 68 G N 2.053 110.862 108.800 0.016 0.000 2.273 68 G HA2 -0.294 3.667 3.960 0.001 0.000 0.280 68 G HA3 -0.294 3.667 3.960 0.001 0.000 0.280 68 G C 0.285 175.199 174.900 0.024 0.000 1.047 68 G CA 0.203 45.314 45.100 0.018 0.000 0.869 68 G HN 0.304 nan 8.290 nan 0.000 0.502 69 C N 0.232 119.544 119.300 0.020 0.000 2.637 69 C HA 0.486 4.947 4.460 0.001 0.000 0.418 69 C C 2.017 177.013 174.990 0.011 0.000 1.319 69 C CA 0.429 59.461 59.018 0.023 0.000 1.949 69 C CB 1.153 28.904 27.740 0.018 0.000 2.639 69 C HN 0.569 nan 8.230 nan 0.000 0.594 70 S N 0.994 116.703 115.700 0.014 0.000 2.503 70 S HA 0.181 4.651 4.470 0.001 0.000 0.215 70 S C -0.024 174.565 174.600 -0.017 0.000 1.003 70 S CA 0.135 58.335 58.200 0.000 0.000 0.910 70 S CB -0.058 63.148 63.200 0.009 0.000 0.790 70 S HN 0.649 nan 8.310 nan 0.000 0.514 71 L N 0.888 122.103 121.223 -0.014 0.000 2.482 71 L HA 0.617 4.957 4.340 0.001 0.000 0.263 71 L C -1.996 174.861 176.870 -0.022 0.000 0.957 71 L CA -0.459 54.363 54.840 -0.030 0.000 0.836 71 L CB 1.607 43.645 42.059 -0.035 0.000 1.324 71 L HN -0.011 nan 8.230 nan 0.000 0.406 72 I N 5.654 126.200 120.570 -0.040 0.000 2.512 72 I HA 0.416 4.586 4.170 0.001 0.000 0.287 72 I C -1.173 174.917 176.117 -0.045 0.000 1.069 72 I CA -0.460 60.821 61.300 -0.032 0.000 1.056 72 I CB 1.918 39.896 38.000 -0.037 0.000 1.229 72 I HN 0.435 nan 8.210 nan 0.000 0.429 73 L N 6.003 127.211 121.223 -0.026 0.000 2.305 73 L HA 0.562 4.903 4.340 0.001 0.000 0.284 73 L C 0.293 177.150 176.870 -0.022 0.000 1.013 73 L CA -0.472 54.351 54.840 -0.029 0.000 0.819 73 L CB 1.894 43.943 42.059 -0.017 0.000 1.227 73 L HN 0.606 nan 8.230 nan 0.000 0.417 74 T N -1.173 113.361 114.554 -0.033 0.000 2.940 74 T HA 0.597 4.947 4.350 0.001 0.000 0.288 74 T C -0.238 174.450 174.700 -0.020 0.000 1.033 74 T CA -0.734 61.348 62.100 -0.030 0.000 1.033 74 T CB 2.161 71.005 68.868 -0.038 0.000 1.079 74 T HN 0.486 nan 8.240 nan 0.000 0.496 75 T N 0.082 114.627 114.554 -0.015 0.000 3.031 75 T HA 0.640 4.991 4.350 0.001 0.000 0.305 75 T C -0.197 174.500 174.700 -0.005 0.000 0.985 75 T CA 0.688 62.785 62.100 -0.006 0.000 1.008 75 T CB -0.011 68.862 68.868 0.009 0.000 1.005 75 T HN 1.974 nan 8.240 nan 0.000 0.444 76 G N 2.135 110.931 108.800 -0.006 0.000 2.539 76 G HA2 0.429 4.390 3.960 0.001 0.000 0.686 76 G HA3 0.429 4.390 3.960 0.001 0.000 0.686 76 G C 0.523 175.418 174.900 -0.008 0.000 1.258 76 G CA 0.378 45.476 45.100 -0.004 0.000 0.846 76 G HN 2.061 nan 8.290 nan 0.000 0.647 77 G N -0.993 107.804 108.800 -0.005 0.000 2.221 77 G HA2 0.146 4.107 3.960 0.001 0.000 0.265 77 G HA3 0.146 4.107 3.960 0.001 0.000 0.265 77 G C 0.899 175.794 174.900 -0.008 0.000 1.041 77 G CA 1.614 46.710 45.100 -0.007 0.000 0.807 77 G HN 2.569 nan 8.290 nan 0.000 0.502 78 T N -2.898 111.653 114.554 -0.006 0.000 3.252 78 T HA 0.611 4.961 4.350 0.001 0.000 0.286 78 T C 1.154 175.853 174.700 -0.002 0.000 1.013 78 T CA 0.804 62.901 62.100 -0.005 0.000 0.914 78 T CB 1.203 70.068 68.868 -0.005 0.000 1.131 78 T HN 1.250 nan 8.240 nan 0.000 0.529 79 G N 2.116 110.915 108.800 -0.002 0.000 2.583 79 G HA2 0.574 4.535 3.960 0.001 0.000 0.280 79 G HA3 0.574 4.535 3.960 0.001 0.000 0.280 79 G C -1.510 173.390 174.900 -0.001 0.000 1.376 79 G CA -1.560 43.540 45.100 -0.001 0.000 1.043 79 G HN 0.042 nan 8.290 nan 0.000 0.538 80 P HA 0.093 nan 4.420 nan 0.000 0.225 80 P C 0.914 178.213 177.300 -0.000 0.000 1.156 80 P CA 0.740 63.840 63.100 -0.000 0.000 0.787 80 P CB 0.066 31.766 31.700 0.000 0.000 0.802 81 A N 2.606 125.426 122.820 -0.000 0.000 2.561 81 A HA 0.116 4.437 4.320 0.001 0.000 0.234 81 A C -0.745 176.839 177.584 -0.001 0.000 1.055 81 A CA -0.678 51.359 52.037 0.000 0.000 0.756 81 A CB -0.616 18.385 19.000 0.001 0.000 0.986 81 A HN 0.117 nan 8.150 nan 0.000 0.505 82 P HA -0.213 nan 4.420 nan 0.000 0.221 82 P C 1.130 178.429 177.300 -0.003 0.000 1.145 82 P CA 1.363 64.462 63.100 -0.002 0.000 0.795 82 P CB 0.007 31.706 31.700 -0.002 0.000 0.775 83 R N -0.275 120.224 120.500 -0.002 0.000 2.240 83 R HA 0.039 4.380 4.340 0.001 0.000 0.203 83 R C -0.293 176.004 176.300 -0.004 0.000 1.011 83 R CA 0.456 56.554 56.100 -0.003 0.000 1.007 83 R CB -0.853 29.446 30.300 -0.002 0.000 0.911 83 R HN -0.002 nan 8.270 nan 0.000 0.468 84 D N 2.619 123.017 120.400 -0.004 0.000 2.441 84 D HA 0.030 4.671 4.640 0.001 0.000 0.243 84 D C 0.638 176.934 176.300 -0.007 0.000 1.257 84 D CA 0.161 54.158 54.000 -0.005 0.000 1.027 84 D CB 1.420 42.218 40.800 -0.003 0.000 1.084 84 D HN 0.178 nan 8.370 nan 0.000 0.514 85 V N -0.337 119.571 119.914 -0.009 0.000 3.121 85 V HA 0.115 4.235 4.120 0.001 0.000 0.344 85 V C 1.547 177.632 176.094 -0.015 0.000 1.390 85 V CA -0.300 61.993 62.300 -0.011 0.000 1.177 85 V CB 0.242 32.058 31.823 -0.011 0.000 1.163 85 V HN 0.146 nan 8.190 nan 0.000 0.484 86 T N 2.101 116.645 114.554 -0.016 0.000 2.746 86 T HA -0.048 4.302 4.350 0.001 0.000 0.267 86 T C -0.213 174.474 174.700 -0.022 0.000 1.039 86 T CA 2.571 64.659 62.100 -0.021 0.000 1.142 86 T CB -0.869 67.986 68.868 -0.021 0.000 0.866 86 T HN 0.512 nan 8.240 nan 0.000 0.444 87 P HA -0.016 nan 4.420 nan 0.000 0.216 87 P C 1.310 178.598 177.300 -0.019 0.000 1.153 87 P CA 1.049 64.138 63.100 -0.019 0.000 0.848 87 P CB 0.006 31.699 31.700 -0.012 0.000 0.787 88 E N -0.270 119.920 120.200 -0.015 0.000 2.077 88 E HA -0.150 4.200 4.350 0.001 0.000 0.193 88 E C 2.130 178.719 176.600 -0.018 0.000 0.989 88 E CA 1.602 57.993 56.400 -0.015 0.000 0.800 88 E CB -1.118 28.575 29.700 -0.012 0.000 0.746 88 E HN 0.123 nan 8.360 nan 0.000 0.452 89 A N 0.185 122.993 122.820 -0.020 0.000 1.933 89 A HA -0.176 4.145 4.320 0.001 0.000 0.218 89 A C 2.312 179.880 177.584 -0.027 0.000 1.175 89 A CA 1.939 53.962 52.037 -0.023 0.000 0.628 89 A CB -0.861 18.124 19.000 -0.024 0.000 0.814 89 A HN 0.261 nan 8.150 nan 0.000 0.444 90 T N -0.032 114.503 114.554 -0.031 0.000 2.737 90 T HA -0.103 4.248 4.350 0.001 0.000 0.265 90 T C 1.793 176.471 174.700 -0.036 0.000 1.038 90 T CA 1.320 63.397 62.100 -0.039 0.000 1.144 90 T CB -0.244 68.596 68.868 -0.046 0.000 0.866 90 T HN 0.480 nan 8.240 nan 0.000 0.434 91 E N 1.532 121.715 120.200 -0.029 0.000 2.097 91 E HA -0.125 4.226 4.350 0.001 0.000 0.196 91 E C 2.518 179.105 176.600 -0.022 0.000 1.000 91 E CA 1.258 57.644 56.400 -0.024 0.000 0.804 91 E CB -0.438 29.251 29.700 -0.018 0.000 0.740 91 E HN 0.523 nan 8.360 nan 0.000 0.454 92 A N 1.023 123.830 122.820 -0.021 0.000 2.070 92 A HA -0.107 4.214 4.320 0.001 0.000 0.220 92 A C 2.335 179.907 177.584 -0.020 0.000 1.159 92 A CA 1.604 53.630 52.037 -0.019 0.000 0.656 92 A CB -0.272 18.717 19.000 -0.017 0.000 0.800 92 A HN 0.212 nan 8.150 nan 0.000 0.453 93 V N -5.070 114.829 119.914 -0.025 0.000 3.643 93 V HA 0.244 4.365 4.120 0.001 0.000 0.280 93 V C 0.572 176.649 176.094 -0.029 0.000 1.351 93 V CA -0.407 61.877 62.300 -0.026 0.000 1.073 93 V CB -1.058 30.748 31.823 -0.029 0.000 0.863 93 V HN 0.352 nan 8.190 nan 0.000 0.436 94 C N 2.698 121.978 119.300 -0.032 0.000 2.341 94 C HA 0.477 4.937 4.460 0.001 0.000 0.338 94 C C 1.826 176.800 174.990 -0.027 0.000 1.257 94 C CA 0.151 59.148 59.018 -0.035 0.000 1.883 94 C CB 1.192 28.904 27.740 -0.047 0.000 2.334 94 C HN 0.743 nan 8.230 nan 0.000 0.524 95 E N 1.284 121.468 120.200 -0.026 0.000 2.385 95 E HA 0.053 4.404 4.350 0.001 0.000 0.194 95 E C 0.213 176.802 176.600 -0.018 0.000 1.013 95 E CA 0.571 56.959 56.400 -0.019 0.000 0.866 95 E CB 0.570 30.260 29.700 -0.018 0.000 0.832 95 E HN 0.630 nan 8.360 nan 0.000 0.500 96 K N 0.752 121.138 120.400 -0.023 0.000 2.581 96 K HA 0.279 4.600 4.320 0.001 0.000 0.249 96 K C -1.137 175.448 176.600 -0.025 0.000 0.966 96 K CA -0.656 55.620 56.287 -0.019 0.000 0.811 96 K CB 1.615 34.105 32.500 -0.017 0.000 1.223 96 K HN -0.060 nan 8.250 nan 0.000 0.438 97 M N 3.866 123.457 119.600 -0.015 0.000 2.444 97 M HA 0.425 4.905 4.480 0.001 0.000 0.319 97 M C -0.366 175.940 176.300 0.009 0.000 1.183 97 M CA -0.723 54.567 55.300 -0.016 0.000 1.032 97 M CB 0.880 33.474 32.600 -0.009 0.000 1.569 97 M HN 0.478 nan 8.290 nan 0.000 0.468 98 L N 4.176 125.412 121.223 0.022 0.000 2.387 98 L HA 0.282 4.623 4.340 0.001 0.000 0.259 98 L C -1.357 175.604 176.870 0.152 0.000 1.050 98 L CA -1.326 53.580 54.840 0.110 0.000 0.922 98 L CB 1.028 43.198 42.059 0.185 0.000 1.280 98 L HN 0.456 nan 8.230 nan 0.000 0.449 99 P HA -0.172 nan 4.420 nan 0.000 0.218 99 P C 1.468 178.827 177.300 0.098 0.000 1.146 99 P CA 1.252 64.401 63.100 0.082 0.000 0.813 99 P CB 0.382 32.111 31.700 0.049 0.000 0.778 100 G N -0.754 108.114 108.800 0.113 0.000 2.422 100 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 100 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 100 G C 1.365 176.274 174.900 0.015 0.000 1.146 100 G CA 0.271 45.397 45.100 0.043 0.000 0.769 100 G HN 0.177 nan 8.290 nan 0.000 0.547 101 F N 1.357 121.303 119.950 -0.006 0.000 2.075 101 F HA 0.037 4.564 4.527 0.001 0.000 0.297 101 F C 2.972 178.763 175.800 -0.015 0.000 1.113 101 F CA 1.280 59.273 58.000 -0.011 0.000 1.218 101 F CB -0.522 38.470 39.000 -0.013 0.000 0.984 101 F HN 0.188 nan 8.300 nan 0.000 0.472 102 G N -0.585 108.331 108.800 0.193 0.000 2.442 102 G HA2 -0.234 3.727 3.960 0.001 0.000 0.219 102 G HA3 -0.234 3.727 3.960 0.001 0.000 0.219 102 G C 1.456 176.386 174.900 0.049 0.000 1.141 102 G CA 1.006 46.163 45.100 0.095 0.000 0.763 102 G HN 0.351 nan 8.290 nan 0.000 0.554 103 E N -0.403 119.819 120.200 0.036 0.000 2.031 103 E HA -0.104 4.246 4.350 0.001 0.000 0.193 103 E C 2.366 178.959 176.600 -0.011 0.000 0.994 103 E CA 0.936 57.341 56.400 0.007 0.000 0.800 103 E CB -0.226 29.474 29.700 -0.000 0.000 0.752 103 E HN 0.327 nan 8.360 nan 0.000 0.447 104 L N 0.692 121.895 121.223 -0.033 0.000 2.046 104 L HA -0.145 4.196 4.340 0.001 0.000 0.208 104 L C 2.112 178.960 176.870 -0.036 0.000 1.077 104 L CA 1.726 56.532 54.840 -0.057 0.000 0.747 104 L CB -0.333 41.655 42.059 -0.117 0.000 0.896 104 L HN 0.177 nan 8.230 nan 0.000 0.432 105 M N -1.139 118.453 119.600 -0.012 0.000 2.149 105 M HA -0.224 4.256 4.480 0.001 0.000 0.261 105 M C 2.390 178.689 176.300 -0.002 0.000 1.064 105 M CA 1.656 56.957 55.300 0.001 0.000 1.102 105 M CB -0.397 32.224 32.600 0.034 0.000 1.369 105 M HN 0.223 nan 8.290 nan 0.000 0.408 106 R N -0.125 120.376 120.500 0.001 0.000 2.115 106 R HA -0.105 4.235 4.340 0.001 0.000 0.226 106 R C 2.174 178.469 176.300 -0.008 0.000 1.100 106 R CA 1.133 57.232 56.100 -0.001 0.000 0.980 106 R CB -0.163 30.139 30.300 0.002 0.000 0.875 106 R HN 0.538 nan 8.270 nan 0.000 0.445 107 Q N -0.131 119.661 119.800 -0.014 0.000 2.119 107 Q HA -0.098 4.243 4.340 0.001 0.000 0.201 107 Q C 2.157 178.146 176.000 -0.019 0.000 0.972 107 Q CA 1.264 57.056 55.803 -0.018 0.000 0.847 107 Q CB 0.092 28.815 28.738 -0.025 0.000 0.903 107 Q HN 0.144 nan 8.270 nan 0.000 0.433 108 V N 0.395 120.297 119.914 -0.021 0.000 2.307 108 V HA -0.235 3.885 4.120 0.001 0.000 0.245 108 V C 2.117 178.203 176.094 -0.014 0.000 1.045 108 V CA 1.971 64.259 62.300 -0.020 0.000 1.024 108 V CB -0.428 31.380 31.823 -0.024 0.000 0.651 108 V HN 0.289 nan 8.190 nan 0.000 0.449 109 S N 0.034 115.727 115.700 -0.012 0.000 2.402 109 S HA -0.144 4.326 4.470 0.001 0.000 0.229 109 S C 1.856 176.451 174.600 -0.007 0.000 1.021 109 S CA 1.268 59.463 58.200 -0.008 0.000 0.974 109 S CB -0.382 62.815 63.200 -0.006 0.000 0.800 109 S HN 0.409 nan 8.310 nan 0.000 0.484 110 L N 2.848 124.066 121.223 -0.008 0.000 2.079 110 L HA -0.108 4.233 4.340 0.001 0.000 0.210 110 L C 2.045 178.911 176.870 -0.007 0.000 1.081 110 L CA 1.682 56.517 54.840 -0.007 0.000 0.752 110 L CB -0.552 41.502 42.059 -0.008 0.000 0.896 110 L HN 0.333 nan 8.230 nan 0.000 0.433 111 K N -1.743 118.652 120.400 -0.009 0.000 2.555 111 K HA -0.105 4.215 4.320 0.001 0.000 0.193 111 K C 1.573 178.170 176.600 -0.006 0.000 1.032 111 K CA 0.864 57.146 56.287 -0.008 0.000 1.004 111 K CB -0.129 32.365 32.500 -0.010 0.000 0.804 111 K HN 0.502 nan 8.250 nan 0.000 0.496 112 Q N 0.833 120.629 119.800 -0.006 0.000 2.252 112 Q HA 0.074 4.414 4.340 0.001 0.000 0.195 112 Q C 0.538 176.536 176.000 -0.004 0.000 0.974 112 Q CA 0.844 56.644 55.803 -0.004 0.000 0.846 112 Q CB 0.845 29.581 28.738 -0.004 0.000 0.943 112 Q HN 0.298 nan 8.270 nan 0.000 0.516 113 V N -3.206 116.705 119.914 -0.004 0.000 2.971 113 V HA 0.333 4.454 4.120 0.001 0.000 0.309 113 V C -2.645 173.447 176.094 -0.003 0.000 1.130 113 V CA -1.950 60.348 62.300 -0.003 0.000 0.964 113 V CB 1.784 33.606 31.823 -0.003 0.000 1.029 113 V HN -0.059 nan 8.190 nan 0.000 0.427 114 P HA -0.046 nan 4.420 nan 0.000 0.220 114 P C 1.416 178.715 177.300 -0.002 0.000 1.148 114 P CA 1.965 65.063 63.100 -0.003 0.000 0.803 114 P CB -0.038 31.661 31.700 -0.002 0.000 0.782 115 T N -3.439 111.114 114.554 -0.002 0.000 3.163 115 T HA 0.137 4.487 4.350 0.001 0.000 0.260 115 T C 1.692 176.391 174.700 -0.001 0.000 1.156 115 T CA 0.636 62.736 62.100 -0.001 0.000 1.072 115 T CB -0.792 68.076 68.868 -0.001 0.000 0.937 115 T HN -0.007 nan 8.240 nan 0.000 0.528 116 A N 2.608 125.427 122.820 -0.002 0.000 1.972 116 A HA 0.063 4.384 4.320 0.001 0.000 0.219 116 A C 2.236 179.819 177.584 -0.001 0.000 1.169 116 A CA 1.288 53.324 52.037 -0.002 0.000 0.635 116 A CB -0.877 18.121 19.000 -0.003 0.000 0.810 116 A HN 0.864 nan 8.150 nan 0.000 0.446 117 I N -3.140 117.430 120.570 -0.001 0.000 3.241 117 I HA -0.022 4.149 4.170 0.001 0.000 0.280 117 I C 1.276 177.394 176.117 0.001 0.000 1.320 117 I CA 0.809 62.109 61.300 -0.000 0.000 1.413 117 I CB -0.220 37.779 38.000 -0.001 0.000 1.060 117 I HN 0.170 nan 8.210 nan 0.000 0.500 118 L N 0.465 121.688 121.223 0.000 0.000 2.509 118 L HA 0.154 4.495 4.340 0.001 0.000 0.222 118 L C 1.406 178.277 176.870 0.001 0.000 1.123 118 L CA -0.012 54.828 54.840 0.001 0.000 0.856 118 L CB -0.228 41.831 42.059 0.000 0.000 0.985 118 L HN 0.272 nan 8.230 nan 0.000 0.456 119 S N 0.624 116.325 115.700 0.002 0.000 2.548 119 S HA 0.187 4.658 4.470 0.001 0.000 0.277 119 S C 0.932 175.534 174.600 0.004 0.000 1.315 119 S CA -0.359 57.843 58.200 0.002 0.000 1.050 119 S CB 0.608 63.809 63.200 0.003 0.000 0.918 119 S HN 0.287 nan 8.310 nan 0.000 0.497 120 R N 2.452 122.953 120.500 0.003 0.000 2.546 120 R HA 0.174 4.515 4.340 0.001 0.000 0.320 120 R C 0.080 176.383 176.300 0.004 0.000 1.021 120 R CA -0.211 55.891 56.100 0.003 0.000 1.088 120 R CB 0.290 30.590 30.300 0.000 0.000 1.278 120 R HN 0.681 nan 8.270 nan 0.000 0.557 121 Q N 0.863 120.667 119.800 0.006 0.000 2.304 121 Q HA -0.018 4.323 4.340 0.001 0.000 0.301 121 Q C 0.227 176.237 176.000 0.017 0.000 1.063 121 Q CA 0.996 56.804 55.803 0.008 0.000 0.947 121 Q CB 0.931 29.678 28.738 0.014 0.000 1.201 121 Q HN -0.013 nan 8.270 nan 0.000 0.389 122 T N -0.349 114.208 114.554 0.004 0.000 2.618 122 T HA 0.834 5.185 4.350 0.001 0.000 0.286 122 T C -1.980 172.693 174.700 -0.045 0.000 1.027 122 T CA -0.064 62.039 62.100 0.006 0.000 1.063 122 T CB 1.624 70.489 68.868 -0.004 0.000 1.440 122 T HN 0.683 nan 8.240 nan 0.000 0.505 123 A N -0.478 122.288 122.820 -0.090 0.000 2.589 123 A HA 0.874 5.194 4.320 0.001 0.000 0.296 123 A C -0.322 177.143 177.584 -0.199 0.000 1.062 123 A CA -0.013 51.875 52.037 -0.249 0.000 0.686 123 A CB 1.340 19.964 19.000 -0.627 0.000 1.282 123 A HN 1.410 nan 8.150 nan 0.000 0.404 124 G N -0.401 108.273 108.800 -0.210 0.000 2.645 124 G HA2 0.634 4.594 3.960 0.001 0.000 0.292 124 G HA3 0.634 4.594 3.960 0.001 0.000 0.292 124 G C -1.590 173.229 174.900 -0.134 0.000 1.415 124 G CA -0.554 44.464 45.100 -0.136 0.000 0.785 124 G HN 0.798 nan 8.290 nan 0.000 0.483 125 I N 0.072 120.589 120.570 -0.088 0.000 2.569 125 I HA 0.593 4.764 4.170 0.001 0.000 0.296 125 I C -0.126 175.959 176.117 -0.053 0.000 1.028 125 I CA -0.841 60.415 61.300 -0.074 0.000 1.082 125 I CB 2.437 40.402 38.000 -0.059 0.000 1.264 125 I HN 0.359 nan 8.210 nan 0.000 0.429 126 R N 4.318 124.789 120.500 -0.048 0.000 2.521 126 R HA 0.509 4.850 4.340 0.001 0.000 0.295 126 R C 0.285 176.567 176.300 -0.030 0.000 1.183 126 R CA 0.288 56.366 56.100 -0.036 0.000 0.957 126 R CB 1.156 31.435 30.300 -0.035 0.000 1.171 126 R HN 0.951 nan 8.270 nan 0.000 0.494 127 G N 2.203 110.988 108.800 -0.024 0.000 2.591 127 G HA2 -0.412 3.549 3.960 0.001 0.000 0.298 127 G HA3 -0.412 3.549 3.960 0.001 0.000 0.298 127 G C 0.301 175.188 174.900 -0.022 0.000 1.195 127 G CA 0.530 45.618 45.100 -0.019 0.000 0.989 127 G HN 0.811 nan 8.290 nan 0.000 0.551 128 S N -1.014 114.675 115.700 -0.017 0.000 2.618 128 S HA 0.462 4.932 4.470 0.001 0.000 0.242 128 S C 0.422 175.009 174.600 -0.021 0.000 0.972 128 S CA 0.656 58.846 58.200 -0.017 0.000 1.004 128 S CB -0.173 63.023 63.200 -0.007 0.000 0.778 128 S HN 1.476 nan 8.310 nan 0.000 0.459 129 C N 1.909 121.191 119.300 -0.030 0.000 2.369 129 C HA 0.755 5.216 4.460 0.001 0.000 0.322 129 C C -0.457 174.497 174.990 -0.060 0.000 1.258 129 C CA -1.084 57.912 59.018 -0.037 0.000 1.487 129 C CB 0.426 28.148 27.740 -0.030 0.000 2.165 129 C HN 0.695 nan 8.230 nan 0.000 0.483 130 L N 7.750 128.929 121.223 -0.073 0.000 2.264 130 L HA 0.680 5.020 4.340 0.001 0.000 0.289 130 L C -0.593 176.195 176.870 -0.137 0.000 1.044 130 L CA 0.161 54.929 54.840 -0.120 0.000 0.807 130 L CB 0.666 42.651 42.059 -0.123 0.000 1.192 130 L HN 0.628 nan 8.230 nan 0.000 0.425 131 I N 5.951 126.420 120.570 -0.168 0.000 2.378 131 I HA 0.473 4.644 4.170 0.001 0.000 0.291 131 I C -0.879 175.105 176.117 -0.221 0.000 0.992 131 I CA -0.794 60.415 61.300 -0.152 0.000 1.154 131 I CB 1.781 39.715 38.000 -0.110 0.000 1.315 131 I HN 0.283 nan 8.210 nan 0.000 0.448 132 V N 5.472 125.274 119.914 -0.187 0.000 2.531 132 V HA 0.350 4.471 4.120 0.001 0.000 0.301 132 V C -0.375 175.663 176.094 -0.094 0.000 1.034 132 V CA -0.925 61.258 62.300 -0.195 0.000 0.865 132 V CB 1.924 33.633 31.823 -0.189 0.000 0.995 132 V HN 0.612 nan 8.190 nan 0.000 0.424 133 N N 5.095 123.754 118.700 -0.068 0.000 2.408 133 N HA 0.518 5.258 4.740 0.001 0.000 0.257 133 N C -0.567 174.934 175.510 -0.015 0.000 1.064 133 N CA -0.137 52.891 53.050 -0.036 0.000 0.952 133 N CB 1.581 40.051 38.487 -0.028 0.000 1.093 133 N HN 0.550 nan 8.380 nan 0.000 0.490 134 L N 3.112 124.324 121.223 -0.019 0.000 2.416 134 L HA 0.589 4.930 4.340 0.001 0.000 0.263 134 L C -1.720 175.142 176.870 -0.013 0.000 1.065 134 L CA -1.786 53.044 54.840 -0.017 0.000 0.798 134 L CB 1.259 43.298 42.059 -0.033 0.000 1.267 134 L HN 0.258 nan 8.230 nan 0.000 0.467 135 P HA 0.124 nan 4.420 nan 0.000 0.302 135 P C -0.029 177.267 177.300 -0.006 0.000 1.307 135 P CA -0.271 62.823 63.100 -0.009 0.000 0.754 135 P CB 0.850 32.543 31.700 -0.011 0.000 1.298 136 G N -0.384 108.415 108.800 -0.002 0.000 2.471 136 G HA2 -0.003 3.958 3.960 0.001 0.000 0.211 136 G HA3 -0.003 3.958 3.960 0.001 0.000 0.211 136 G C 0.355 175.258 174.900 0.005 0.000 1.194 136 G CA 0.079 45.181 45.100 0.003 0.000 0.816 136 G HN 0.372 nan 8.290 nan 0.000 0.545 137 K N 1.465 121.866 120.400 0.002 0.000 2.412 137 K HA 0.135 4.456 4.320 0.001 0.000 0.281 137 K C -1.683 174.920 176.600 0.004 0.000 1.027 137 K CA -1.236 55.052 56.287 0.002 0.000 0.989 137 K CB 1.605 34.105 32.500 0.000 0.000 0.935 137 K HN -0.032 nan 8.250 nan 0.000 0.475 138 P HA -0.263 nan 4.420 nan 0.000 0.216 138 P C 1.212 178.523 177.300 0.019 0.000 1.154 138 P CA 1.266 64.377 63.100 0.018 0.000 0.865 138 P CB 0.274 31.989 31.700 0.023 0.000 0.789 139 Q N -0.404 119.405 119.800 0.016 0.000 2.084 139 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 139 Q C 2.098 178.103 176.000 0.009 0.000 0.978 139 Q CA 2.059 57.873 55.803 0.018 0.000 0.844 139 Q CB -1.077 27.669 28.738 0.013 0.000 0.898 139 Q HN 0.080 nan 8.270 nan 0.000 0.426 140 S N -0.136 115.563 115.700 -0.000 0.000 2.382 140 S HA -0.061 4.410 4.470 0.001 0.000 0.228 140 S C 1.811 176.396 174.600 -0.025 0.000 1.027 140 S CA 1.193 59.388 58.200 -0.009 0.000 0.991 140 S CB -0.257 62.938 63.200 -0.008 0.000 0.823 140 S HN 0.411 nan 8.310 nan 0.000 0.469 141 I N 1.400 121.951 120.570 -0.031 0.000 2.252 141 I HA -0.177 3.994 4.170 0.001 0.000 0.245 141 I C 2.534 178.573 176.117 -0.130 0.000 1.102 141 I CA 1.095 62.353 61.300 -0.071 0.000 1.385 141 I CB -0.272 37.695 38.000 -0.055 0.000 1.064 141 I HN 0.265 nan 8.210 nan 0.000 0.414 142 K N 1.050 121.414 120.400 -0.060 0.000 2.002 142 K HA -0.201 4.120 4.320 0.001 0.000 0.209 142 K C 2.218 178.809 176.600 -0.014 0.000 1.048 142 K CA 1.655 57.934 56.287 -0.014 0.000 0.930 142 K CB -0.252 32.322 32.500 0.122 0.000 0.714 142 K HN 0.141 nan 8.250 nan 0.000 0.438 143 V N 1.245 121.159 119.914 0.000 0.000 2.392 143 V HA -0.275 3.845 4.120 0.001 0.000 0.249 143 V C 2.414 178.491 176.094 -0.028 0.000 1.059 143 V CA 2.198 64.500 62.300 0.002 0.000 1.051 143 V CB -0.342 31.482 31.823 0.001 0.000 0.658 143 V HN 0.730 nan 8.190 nan 0.000 0.455 144 C N -0.242 119.025 119.300 -0.054 0.000 2.436 144 C HA -0.111 4.350 4.460 0.001 0.000 0.277 144 C C 2.519 177.456 174.990 -0.088 0.000 1.241 144 C CA 1.512 60.494 59.018 -0.059 0.000 1.721 144 C CB -1.297 26.410 27.740 -0.056 0.000 2.043 144 C HN 0.615 nan 8.230 nan 0.000 0.472 145 L N 0.650 121.758 121.223 -0.192 0.000 2.131 145 L HA -0.106 4.234 4.340 0.001 0.000 0.210 145 L C 2.368 179.179 176.870 -0.098 0.000 1.092 145 L CA 1.673 56.344 54.840 -0.281 0.000 0.759 145 L CB -0.767 40.782 42.059 -0.851 0.000 0.903 145 L HN 0.388 nan 8.230 nan 0.000 0.435 146 D N 0.160 120.557 120.400 -0.005 0.000 2.182 146 D HA -0.169 4.472 4.640 0.001 0.000 0.201 146 D C 2.115 178.436 176.300 0.035 0.000 0.986 146 D CA 1.515 55.579 54.000 0.106 0.000 0.847 146 D CB 0.156 41.015 40.800 0.099 0.000 0.942 146 D HN 0.375 nan 8.370 nan 0.000 0.467 147 A N 0.474 123.287 122.820 -0.011 0.000 1.903 147 A HA -0.037 4.283 4.320 0.001 0.000 0.213 147 A C 2.390 179.932 177.584 -0.070 0.000 1.185 147 A CA 1.350 53.362 52.037 -0.043 0.000 0.628 147 A CB -0.394 18.574 19.000 -0.053 0.000 0.830 147 A HN 0.207 nan 8.150 nan 0.000 0.446 148 V N -3.390 116.488 119.914 -0.060 0.000 2.878 148 V HA -0.037 4.084 4.120 0.001 0.000 0.250 148 V C 2.248 178.348 176.094 0.010 0.000 1.075 148 V CA 1.723 63.973 62.300 -0.083 0.000 1.096 148 V CB -0.781 31.043 31.823 0.002 0.000 0.724 148 V HN 0.333 nan 8.190 nan 0.000 0.467 149 M N 2.059 121.685 119.600 0.044 0.000 2.144 149 M HA 0.005 4.485 4.480 0.001 0.000 0.260 149 M C -0.321 176.029 176.300 0.083 0.000 1.067 149 M CA 2.025 57.377 55.300 0.086 0.000 1.095 149 M CB -1.703 30.980 32.600 0.138 0.000 1.365 149 M HN 0.263 nan 8.290 nan 0.000 0.406 150 P HA -0.085 nan 4.420 nan 0.000 0.220 150 P C 0.552 177.921 177.300 0.115 0.000 1.144 150 P CA 1.952 65.096 63.100 0.073 0.000 0.800 150 P CB -0.177 31.538 31.700 0.024 0.000 0.772 151 A N -2.154 120.719 122.820 0.089 0.000 2.343 151 A HA 0.151 4.472 4.320 0.001 0.000 0.223 151 A C 1.874 179.584 177.584 0.210 0.000 1.214 151 A CA -0.027 52.100 52.037 0.151 0.000 0.900 151 A CB -0.840 18.178 19.000 0.030 0.000 0.942 151 A HN 0.056 nan 8.150 nan 0.000 0.507 152 I N 0.426 121.108 120.570 0.188 0.000 2.202 152 I HA -0.124 4.047 4.170 0.001 0.000 0.242 152 I C -0.662 175.520 176.117 0.107 0.000 1.091 152 I CA 1.203 62.614 61.300 0.185 0.000 1.368 152 I CB -1.010 37.077 38.000 0.146 0.000 1.058 152 I HN 0.158 nan 8.210 nan 0.000 0.410 153 P HA -0.221 nan 4.420 nan 0.000 0.215 153 P C 1.577 178.929 177.300 0.087 0.000 1.153 153 P CA 1.441 64.553 63.100 0.020 0.000 0.853 153 P CB -0.141 31.539 31.700 -0.034 0.000 0.788 154 Y N -0.151 120.164 120.300 0.026 0.000 2.181 154 Y HA -0.238 4.312 4.550 0.001 0.000 0.288 154 Y C 2.464 178.398 175.900 0.055 0.000 1.146 154 Y CA 0.853 58.977 58.100 0.040 0.000 1.164 154 Y CB -1.277 37.217 38.460 0.056 0.000 0.982 154 Y HN 0.002 nan 8.280 nan 0.000 0.515 155 C N 0.405 119.685 119.300 -0.034 0.000 2.413 155 C HA -0.207 4.254 4.460 0.001 0.000 0.276 155 C C 2.737 177.661 174.990 -0.110 0.000 1.248 155 C CA 1.527 60.484 59.018 -0.101 0.000 1.742 155 C CB -1.582 26.208 27.740 0.083 0.000 2.017 155 C HN 0.642 nan 8.230 nan 0.000 0.481 156 I N 0.741 121.283 120.570 -0.048 0.000 2.315 156 I HA -0.140 4.031 4.170 0.001 0.000 0.248 156 I C 2.171 178.261 176.117 -0.046 0.000 1.117 156 I CA 1.712 62.987 61.300 -0.040 0.000 1.404 156 I CB -0.612 37.374 38.000 -0.023 0.000 1.071 156 I HN 0.357 nan 8.210 nan 0.000 0.419 157 D N 1.117 121.487 120.400 -0.050 0.000 2.092 157 D HA -0.157 4.484 4.640 0.001 0.000 0.193 157 D C 2.339 178.588 176.300 -0.085 0.000 0.994 157 D CA 1.290 55.279 54.000 -0.019 0.000 0.828 157 D CB -0.420 40.407 40.800 0.044 0.000 0.963 157 D HN 0.265 nan 8.370 nan 0.000 0.450 158 L N 0.861 121.951 121.223 -0.221 0.000 2.127 158 L HA -0.127 4.214 4.340 0.001 0.000 0.211 158 L C 2.263 179.068 176.870 -0.108 0.000 1.089 158 L CA 0.849 55.563 54.840 -0.210 0.000 0.757 158 L CB -0.557 41.296 42.059 -0.343 0.000 0.899 158 L HN 0.176 nan 8.230 nan 0.000 0.434 159 I N -3.530 116.988 120.570 -0.087 0.000 3.793 159 I HA 0.332 4.503 4.170 0.001 0.000 0.315 159 I C 1.172 177.270 176.117 -0.031 0.000 1.275 159 I CA 0.508 61.777 61.300 -0.053 0.000 1.214 159 I CB -0.236 37.734 38.000 -0.050 0.000 1.018 159 I HN 0.222 nan 8.210 nan 0.000 0.439 160 G N 1.456 110.241 108.800 -0.025 0.000 2.149 160 G HA2 -0.178 3.783 3.960 0.001 0.000 0.235 160 G HA3 -0.178 3.783 3.960 0.001 0.000 0.235 160 G C 0.403 175.307 174.900 0.007 0.000 1.018 160 G CA -0.123 44.975 45.100 -0.004 0.000 0.728 160 G HN 0.830 nan 8.290 nan 0.000 0.508 161 G N -0.622 108.181 108.800 0.006 0.000 2.557 161 G HA2 0.817 4.777 3.960 0.001 0.000 0.292 161 G HA3 0.817 4.777 3.960 0.001 0.000 0.292 161 G C 0.693 175.618 174.900 0.043 0.000 1.237 161 G CA 0.233 45.343 45.100 0.015 0.000 0.978 161 G HN 1.568 nan 8.290 nan 0.000 0.498 162 A N -1.086 121.764 122.820 0.049 0.000 2.466 162 A HA 0.390 4.710 4.320 0.001 0.000 0.238 162 A C -0.395 177.251 177.584 0.103 0.000 1.074 162 A CA -0.246 51.842 52.037 0.085 0.000 0.774 162 A CB -0.037 19.012 19.000 0.080 0.000 1.015 162 A HN 0.771 nan 8.150 nan 0.000 0.498 163 Y N 1.622 121.943 120.300 0.035 0.000 2.436 163 Y HA 0.514 5.064 4.550 0.001 0.000 0.336 163 Y C -0.271 175.654 175.900 0.042 0.000 1.049 163 Y CA 0.204 58.327 58.100 0.038 0.000 1.294 163 Y CB 0.187 38.670 38.460 0.037 0.000 1.179 163 Y HN 0.464 nan 8.280 nan 0.000 0.520 164 I N 5.962 126.151 120.570 -0.635 0.000 2.647 164 I HA 0.305 4.476 4.170 0.001 0.000 0.295 164 I C -1.275 174.442 176.117 -0.666 0.000 1.078 164 I CA -0.867 60.146 61.300 -0.478 0.000 1.048 164 I CB 2.170 40.020 38.000 -0.250 0.000 1.239 164 I HN 0.560 nan 8.210 nan 0.000 0.421 165 D N 2.795 122.956 120.400 -0.398 0.000 2.756 165 D HA 0.526 5.166 4.640 0.001 0.000 0.226 165 D C -0.905 175.338 176.300 -0.096 0.000 1.186 165 D CA -0.062 53.797 54.000 -0.235 0.000 0.845 165 D CB 2.212 42.948 40.800 -0.107 0.000 1.610 165 D HN 0.594 nan 8.370 nan 0.000 0.465 166 T N -0.366 114.155 114.554 -0.055 0.000 2.950 166 T HA 0.415 4.766 4.350 0.001 0.000 0.288 166 T C -0.148 174.546 174.700 -0.009 0.000 1.035 166 T CA -0.968 61.112 62.100 -0.034 0.000 1.028 166 T CB 1.365 70.218 68.868 -0.026 0.000 1.109 166 T HN 0.206 nan 8.240 nan 0.000 0.514 167 D N 2.634 123.025 120.400 -0.015 0.000 2.363 167 D HA 0.131 4.772 4.640 0.001 0.000 0.263 167 D C -0.962 175.336 176.300 -0.004 0.000 1.258 167 D CA -2.071 51.925 54.000 -0.007 0.000 0.907 167 D CB 1.193 41.981 40.800 -0.019 0.000 1.107 167 D HN 0.260 nan 8.370 nan 0.000 0.495 168 P HA -0.153 nan 4.420 nan 0.000 0.222 168 P C 0.542 177.846 177.300 0.007 0.000 1.142 168 P CA 0.707 63.816 63.100 0.014 0.000 0.788 168 P CB 0.437 32.149 31.700 0.020 0.000 0.767 169 N N -0.389 118.311 118.700 -0.000 0.000 2.467 169 N HA 0.003 4.743 4.740 0.001 0.000 0.184 169 N C 1.403 176.905 175.510 -0.014 0.000 1.106 169 N CA 0.673 53.721 53.050 -0.005 0.000 0.892 169 N CB 0.167 38.650 38.487 -0.006 0.000 0.969 169 N HN 0.381 nan 8.380 nan 0.000 0.454 170 K N -0.581 119.805 120.400 -0.023 0.000 2.418 170 K HA 0.273 4.593 4.320 0.001 0.000 0.208 170 K C -0.190 176.396 176.600 -0.024 0.000 1.261 170 K CA 0.401 56.663 56.287 -0.042 0.000 0.874 170 K CB 1.263 33.710 32.500 -0.087 0.000 1.451 170 K HN -0.208 nan 8.250 nan 0.000 0.466 171 V N 2.965 122.870 119.914 -0.015 0.000 2.612 171 V HA 0.215 4.335 4.120 0.001 0.000 0.301 171 V C -1.305 174.805 176.094 0.027 0.000 1.059 171 V CA -1.050 61.262 62.300 0.020 0.000 0.886 171 V CB 1.729 33.580 31.823 0.046 0.000 1.007 171 V HN 0.139 nan 8.190 nan 0.000 0.426 172 K N 3.383 123.807 120.400 0.041 0.000 2.316 172 K HA 0.624 4.944 4.320 0.001 0.000 0.289 172 K C 0.274 176.927 176.600 0.087 0.000 1.070 172 K CA -0.167 56.155 56.287 0.059 0.000 0.928 172 K CB 1.453 33.996 32.500 0.071 0.000 1.039 172 K HN 0.816 nan 8.250 nan 0.000 0.480 173 A N 4.760 127.623 122.820 0.072 0.000 2.457 173 A HA 0.103 4.424 4.320 0.001 0.000 0.298 173 A C -0.507 177.146 177.584 0.115 0.000 1.288 173 A CA -0.352 51.734 52.037 0.082 0.000 0.956 173 A CB -0.551 18.465 19.000 0.026 0.000 1.135 173 A HN 0.759 nan 8.150 nan 0.000 0.535 174 F N 3.529 123.469 119.950 -0.016 0.000 2.502 174 F HA 0.331 4.859 4.527 0.001 0.000 0.371 174 F C 0.834 176.559 175.800 -0.124 0.000 1.083 174 F CA 0.296 58.261 58.000 -0.060 0.000 1.174 174 F CB 0.406 39.370 39.000 -0.060 0.000 1.096 174 F HN 0.518 nan 8.300 nan 0.000 0.545 175 R N 7.561 127.682 120.500 -0.632 0.000 2.407 175 R HA 0.234 4.575 4.340 0.001 0.000 0.298 175 R C -2.133 173.586 176.300 -0.968 0.000 1.166 175 R CA -1.467 54.209 56.100 -0.705 0.000 1.006 175 R CB 0.901 31.044 30.300 -0.263 0.000 1.145 175 R HN 0.473 nan 8.270 nan 0.000 0.538 176 P HA 0.053 nan 4.420 nan 0.000 0.253 176 P C -0.290 176.733 177.300 -0.461 0.000 1.459 176 P CA -0.391 62.196 63.100 -0.855 0.000 0.908 176 P CB 0.318 31.658 31.700 -0.600 0.000 1.470 177 K N 2.543 122.692 120.400 -0.418 0.000 2.441 177 K HA -0.083 4.238 4.320 0.001 0.000 0.273 177 K C 0.682 177.220 176.600 -0.104 0.000 1.090 177 K CA 0.922 57.121 56.287 -0.147 0.000 1.158 177 K CB -0.285 32.182 32.500 -0.055 0.000 0.847 177 K HN 0.337 nan 8.250 nan 0.000 0.483 178 K N 0.000 120.375 120.400 -0.041 0.000 2.780 178 K HA 0.000 4.321 4.320 0.001 0.000 0.191 178 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 178 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543