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 2x17_1_I DATA FIRST_RESID 1 DATA SEQUENCE MLSERMLKAL NDQLNRELYS AYLYFAMAAY FEDLGLEGFA NWMKAQAEEE DATA SEQUENCE IGHALRFYNY IYDRNGRVEL DEIPKPPKEW ESPLKAFEAA YEHEKFISKS DATA SEQUENCE IYELAALAEE EKDYSTRAFL EWFINEQVEE EASVKKILDK LKFAKDSPQI DATA SEQUENCE LFMLDKELSA RAPKLPGLLM QG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 2 L N 2.477 123.662 121.223 -0.063 0.000 2.485 2 L HA 0.310 4.648 4.340 -0.003 0.000 0.275 2 L C 0.978 177.829 176.870 -0.032 0.000 1.207 2 L CA -0.049 54.766 54.840 -0.042 0.000 0.855 2 L CB 0.739 42.760 42.059 -0.063 0.000 1.114 2 L HN 0.910 nan 8.230 nan 0.000 0.485 3 S N 0.753 116.444 115.700 -0.015 0.000 2.614 3 S HA 0.051 4.519 4.470 -0.003 0.000 0.265 3 S C 0.858 175.446 174.600 -0.020 0.000 1.303 3 S CA -0.563 57.628 58.200 -0.015 0.000 1.000 3 S CB 1.289 64.485 63.200 -0.007 0.000 0.935 3 S HN 0.766 nan 8.310 nan 0.000 0.551 4 E N 0.617 120.805 120.200 -0.020 0.000 2.110 4 E HA -0.201 4.147 4.350 -0.003 0.000 0.193 4 E C 2.167 178.755 176.600 -0.020 0.000 0.988 4 E CA 0.857 57.243 56.400 -0.023 0.000 0.804 4 E CB -0.049 29.640 29.700 -0.020 0.000 0.745 4 E HN 0.732 nan 8.360 nan 0.000 0.458 5 R N -0.281 120.211 120.500 -0.014 0.000 2.073 5 R HA -0.111 4.227 4.340 -0.003 0.000 0.229 5 R C 2.353 178.649 176.300 -0.007 0.000 1.120 5 R CA 1.282 57.375 56.100 -0.011 0.000 0.967 5 R CB -0.100 30.195 30.300 -0.008 0.000 0.862 5 R HN 0.144 nan 8.270 nan 0.000 0.436 6 M N 0.466 120.066 119.600 -0.000 0.000 2.175 6 M HA -0.093 4.386 4.480 -0.003 0.000 0.264 6 M C 1.818 178.128 176.300 0.015 0.000 1.063 6 M CA 1.360 56.670 55.300 0.017 0.000 1.119 6 M CB -0.346 32.272 32.600 0.030 0.000 1.377 6 M HN 0.215 nan 8.290 nan 0.000 0.415 7 L N 0.111 121.327 121.223 -0.011 0.000 2.083 7 L HA -0.167 4.171 4.340 -0.003 0.000 0.209 7 L C 2.272 179.122 176.870 -0.033 0.000 1.083 7 L CA 1.931 56.751 54.840 -0.033 0.000 0.752 7 L CB -0.781 41.240 42.059 -0.062 0.000 0.899 7 L HN 0.399 nan 8.230 nan 0.000 0.433 8 K N -0.938 119.445 120.400 -0.028 0.000 2.097 8 K HA -0.108 4.210 4.320 -0.003 0.000 0.205 8 K C 1.961 178.541 176.600 -0.034 0.000 1.050 8 K CA 1.124 57.393 56.287 -0.031 0.000 0.938 8 K CB -0.138 32.346 32.500 -0.026 0.000 0.718 8 K HN 0.436 nan 8.250 nan 0.000 0.442 9 A N 0.986 123.791 122.820 -0.024 0.000 1.929 9 A HA -0.056 4.263 4.320 -0.003 0.000 0.216 9 A C 2.029 179.583 177.584 -0.051 0.000 1.176 9 A CA 0.927 52.944 52.037 -0.034 0.000 0.628 9 A CB -0.395 18.597 19.000 -0.013 0.000 0.816 9 A HN 0.269 nan 8.150 nan 0.000 0.444 10 L N -0.344 120.879 121.223 0.001 0.000 2.072 10 L HA -0.150 4.188 4.340 -0.003 0.000 0.205 10 L C 2.293 179.120 176.870 -0.073 0.000 1.079 10 L CA 0.994 55.860 54.840 0.043 0.000 0.752 10 L CB -0.540 41.628 42.059 0.182 0.000 0.906 10 L HN 0.378 nan 8.230 nan 0.000 0.436 11 N N 0.007 118.675 118.700 -0.053 0.000 2.223 11 N HA -0.182 4.556 4.740 -0.003 0.000 0.185 11 N C 1.300 176.754 175.510 -0.093 0.000 1.016 11 N CA 1.340 54.354 53.050 -0.060 0.000 0.863 11 N CB -0.144 38.316 38.487 -0.046 0.000 0.983 11 N HN 0.333 nan 8.380 nan 0.000 0.429 12 D N 0.335 120.668 120.400 -0.112 0.000 2.183 12 D HA -0.103 4.536 4.640 -0.003 0.000 0.203 12 D C 1.943 178.130 176.300 -0.187 0.000 0.969 12 D CA 0.740 54.672 54.000 -0.113 0.000 0.842 12 D CB -0.086 40.662 40.800 -0.088 0.000 0.957 12 D HN 0.183 nan 8.370 nan 0.000 0.484 13 Q N 0.462 120.060 119.800 -0.338 0.000 2.172 13 Q HA 0.031 4.369 4.340 -0.003 0.000 0.200 13 Q C 2.086 177.709 176.000 -0.628 0.000 0.964 13 Q CA 0.550 56.016 55.803 -0.562 0.000 0.855 13 Q CB -0.346 27.861 28.738 -0.885 0.000 0.918 13 Q HN 0.281 nan 8.270 nan 0.000 0.444 14 L N 0.399 121.288 121.223 -0.556 0.000 2.042 14 L HA -0.222 4.117 4.340 -0.003 0.000 0.210 14 L C 2.216 179.055 176.870 -0.052 0.000 1.076 14 L CA 1.690 56.402 54.840 -0.212 0.000 0.749 14 L CB -0.380 41.670 42.059 -0.015 0.000 0.893 14 L HN 0.424 nan 8.230 nan 0.000 0.432 15 N N -0.246 118.420 118.700 -0.057 0.000 2.216 15 N HA -0.182 4.556 4.740 -0.003 0.000 0.183 15 N C 1.926 177.478 175.510 0.069 0.000 1.017 15 N CA 0.889 53.949 53.050 0.016 0.000 0.861 15 N CB 0.087 38.574 38.487 0.000 0.000 0.986 15 N HN 0.375 nan 8.380 nan 0.000 0.428 16 R N 0.505 121.015 120.500 0.017 0.000 2.115 16 R HA -0.011 4.328 4.340 -0.003 0.000 0.230 16 R C 1.739 178.153 176.300 0.190 0.000 1.111 16 R CA 0.757 56.923 56.100 0.111 0.000 0.976 16 R CB 0.047 30.334 30.300 -0.021 0.000 0.870 16 R HN 0.257 nan 8.270 nan 0.000 0.445 17 E N 0.823 121.085 120.200 0.105 0.000 2.107 17 E HA -0.127 4.222 4.350 -0.003 0.000 0.191 17 E C 2.091 178.835 176.600 0.240 0.000 0.982 17 E CA 0.876 57.403 56.400 0.210 0.000 0.809 17 E CB -0.061 29.788 29.700 0.248 0.000 0.756 17 E HN 0.329 nan 8.360 nan 0.000 0.459 18 L N -0.041 121.298 121.223 0.192 0.000 2.141 18 L HA -0.168 4.170 4.340 -0.003 0.000 0.209 18 L C 2.494 179.490 176.870 0.210 0.000 1.094 18 L CA 0.894 55.835 54.840 0.169 0.000 0.763 18 L CB -0.378 41.750 42.059 0.115 0.000 0.908 18 L HN 0.123 nan 8.230 nan 0.000 0.437 19 Y N 0.115 120.500 120.300 0.141 0.000 2.263 19 Y HA -0.198 4.350 4.550 -0.003 0.000 0.292 19 Y C 2.698 178.685 175.900 0.146 0.000 1.130 19 Y CA 1.392 59.593 58.100 0.168 0.000 1.179 19 Y CB -0.125 38.431 38.460 0.160 0.000 0.998 19 Y HN 0.044 nan 8.280 nan 0.000 0.532 20 S N 0.568 116.344 115.700 0.127 0.000 2.359 20 S HA -0.271 4.198 4.470 -0.003 0.000 0.224 20 S C 2.306 176.845 174.600 -0.103 0.000 1.035 20 S CA 1.288 59.473 58.200 -0.027 0.000 1.018 20 S CB -0.930 62.454 63.200 0.307 0.000 0.876 20 S HN 0.659 nan 8.310 nan 0.000 0.448 21 A N 0.295 123.196 122.820 0.134 0.000 1.883 21 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 21 A C 1.958 179.662 177.584 0.201 0.000 1.186 21 A CA 1.690 53.846 52.037 0.200 0.000 0.624 21 A CB -1.055 18.047 19.000 0.169 0.000 0.822 21 A HN 0.640 nan 8.150 nan 0.000 0.444 22 Y N -0.932 119.348 120.300 -0.034 0.000 2.293 22 Y HA -0.103 4.445 4.550 -0.002 0.000 0.291 22 Y C 2.148 177.981 175.900 -0.111 0.000 1.137 22 Y CA 1.093 59.195 58.100 0.003 0.000 1.202 22 Y CB 0.052 38.511 38.460 -0.001 0.000 0.990 22 Y HN 0.345 nan 8.280 nan 0.000 0.537 23 L N -0.813 120.158 121.223 -0.420 0.000 2.072 23 L HA -0.207 4.131 4.340 -0.003 0.000 0.205 23 L C 1.629 178.346 176.870 -0.256 0.000 1.079 23 L CA 1.795 56.311 54.840 -0.540 0.000 0.752 23 L CB -0.968 40.504 42.059 -0.978 0.000 0.906 23 L HN 0.159 nan 8.230 nan 0.000 0.436 24 Y N -1.565 118.707 120.300 -0.046 0.000 2.373 24 Y HA -0.139 4.409 4.550 -0.003 0.000 0.293 24 Y C 2.304 178.296 175.900 0.153 0.000 1.129 24 Y CA 0.990 59.119 58.100 0.048 0.000 1.226 24 Y CB -0.888 37.625 38.460 0.088 0.000 1.000 24 Y HN 0.243 nan 8.280 nan 0.000 0.549 25 F N -0.177 119.838 119.950 0.108 0.000 2.325 25 F HA -0.033 4.492 4.527 -0.002 0.000 0.299 25 F C 2.227 178.032 175.800 0.009 0.000 1.090 25 F CA 0.683 58.723 58.000 0.067 0.000 1.392 25 F CB 0.090 39.126 39.000 0.060 0.000 1.053 25 F HN 0.005 nan 8.300 nan 0.000 0.521 26 A N 0.355 123.114 122.820 -0.102 0.000 1.929 26 A HA -0.126 4.192 4.320 -0.003 0.000 0.216 26 A C 2.148 179.777 177.584 0.074 0.000 1.176 26 A CA 1.333 53.295 52.037 -0.125 0.000 0.628 26 A CB -0.560 18.382 19.000 -0.097 0.000 0.816 26 A HN 0.450 nan 8.150 nan 0.000 0.444 27 M N -0.558 119.092 119.600 0.083 0.000 2.200 27 M HA -0.073 4.405 4.480 -0.003 0.000 0.265 27 M C 2.507 178.949 176.300 0.237 0.000 1.066 27 M CA 1.167 56.478 55.300 0.018 0.000 1.127 27 M CB -0.387 32.162 32.600 -0.084 0.000 1.379 27 M HN 0.469 nan 8.290 nan 0.000 0.420 28 A N 0.692 123.668 122.820 0.260 0.000 1.908 28 A HA -0.093 4.225 4.320 -0.003 0.000 0.218 28 A C 2.373 180.046 177.584 0.148 0.000 1.181 28 A CA 2.005 54.213 52.037 0.284 0.000 0.627 28 A CB -0.867 18.295 19.000 0.271 0.000 0.818 28 A HN 0.495 nan 8.150 nan 0.000 0.445 29 A N -1.604 121.204 122.820 -0.021 0.000 1.930 29 A HA -0.065 4.254 4.320 -0.003 0.000 0.217 29 A C 2.126 179.737 177.584 0.046 0.000 1.175 29 A CA 1.627 53.628 52.037 -0.060 0.000 0.627 29 A CB -0.743 18.144 19.000 -0.189 0.000 0.815 29 A HN 0.759 nan 8.150 nan 0.000 0.443 30 Y N -0.468 119.808 120.300 -0.041 0.000 2.163 30 Y HA -0.173 4.375 4.550 -0.003 0.000 0.288 30 Y C 1.814 177.636 175.900 -0.129 0.000 1.136 30 Y CA 1.705 59.750 58.100 -0.092 0.000 1.147 30 Y CB -0.525 37.873 38.460 -0.103 0.000 0.987 30 Y HN 0.252 nan 8.280 nan 0.000 0.509 31 F N 0.553 120.431 119.950 -0.121 0.000 2.259 31 F HA -0.050 4.475 4.527 -0.003 0.000 0.298 31 F C 2.430 178.162 175.800 -0.112 0.000 1.088 31 F CA 1.599 59.480 58.000 -0.198 0.000 1.358 31 F CB -0.760 38.257 39.000 0.029 0.000 1.040 31 F HN 0.081 nan 8.300 nan 0.000 0.505 32 E N 0.467 120.748 120.200 0.135 0.000 2.110 32 E HA -0.234 4.114 4.350 -0.003 0.000 0.193 32 E C 1.751 178.363 176.600 0.020 0.000 0.988 32 E CA 1.458 57.909 56.400 0.086 0.000 0.804 32 E CB -0.277 29.469 29.700 0.076 0.000 0.745 32 E HN 0.316 nan 8.360 nan 0.000 0.458 33 D N -0.653 119.727 120.400 -0.033 0.000 2.144 33 D HA -0.113 4.525 4.640 -0.003 0.000 0.199 33 D C 1.527 177.783 176.300 -0.073 0.000 0.984 33 D CA 0.879 54.847 54.000 -0.052 0.000 0.834 33 D CB 0.005 40.767 40.800 -0.062 0.000 0.955 33 D HN 0.244 nan 8.370 nan 0.000 0.465 34 L N -0.855 120.286 121.223 -0.137 0.000 2.610 34 L HA 0.198 4.536 4.340 -0.003 0.000 0.232 34 L C 1.588 178.446 176.870 -0.019 0.000 1.149 34 L CA 0.500 55.272 54.840 -0.113 0.000 0.872 34 L CB -0.214 41.720 42.059 -0.208 0.000 0.992 34 L HN 0.303 nan 8.230 nan 0.000 0.447 35 G N 0.611 109.419 108.800 0.014 0.000 2.147 35 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.244 35 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.244 35 G C 0.142 175.096 174.900 0.090 0.000 1.005 35 G CA -0.213 44.919 45.100 0.054 0.000 0.713 35 G HN 0.270 nan 8.290 nan 0.000 0.515 36 L N 0.595 121.882 121.223 0.108 0.000 2.397 36 L HA 0.342 4.681 4.340 -0.003 0.000 0.263 36 L C 1.557 178.539 176.870 0.186 0.000 1.136 36 L CA -0.490 54.447 54.840 0.163 0.000 1.019 36 L CB 0.463 42.619 42.059 0.161 0.000 1.352 36 L HN 0.246 nan 8.230 nan 0.000 0.420 37 E N 1.726 122.004 120.200 0.130 0.000 2.150 37 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 37 E C 2.003 178.661 176.600 0.095 0.000 0.985 37 E CA 1.094 57.560 56.400 0.109 0.000 0.814 37 E CB 0.210 29.954 29.700 0.074 0.000 0.752 37 E HN 0.867 nan 8.360 nan 0.000 0.466 38 G N 0.641 109.477 108.800 0.060 0.000 2.404 38 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.215 38 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.215 38 G C 1.229 176.094 174.900 -0.058 0.000 1.174 38 G CA 0.321 45.402 45.100 -0.031 0.000 0.780 38 G HN 0.132 nan 8.290 nan 0.000 0.537 39 F N 1.781 121.633 119.950 -0.163 0.000 2.134 39 F HA 0.048 4.573 4.527 -0.003 0.000 0.299 39 F C 3.056 178.800 175.800 -0.094 0.000 1.097 39 F CA 1.028 58.817 58.000 -0.352 0.000 1.264 39 F CB -0.285 38.096 39.000 -1.032 0.000 1.001 39 F HN 0.238 nan 8.300 nan 0.000 0.479 40 A N 0.203 123.167 122.820 0.240 0.000 1.877 40 A HA -0.204 4.114 4.320 -0.003 0.000 0.216 40 A C 2.071 179.800 177.584 0.241 0.000 1.186 40 A CA 2.018 54.231 52.037 0.293 0.000 0.620 40 A CB -0.794 18.355 19.000 0.249 0.000 0.822 40 A HN 0.330 nan 8.150 nan 0.000 0.443 41 N N -1.568 117.240 118.700 0.179 0.000 2.188 41 N HA -0.160 4.579 4.740 -0.003 0.000 0.184 41 N C 1.345 176.936 175.510 0.136 0.000 1.018 41 N CA 1.225 54.356 53.050 0.136 0.000 0.858 41 N CB -0.540 37.998 38.487 0.085 0.000 0.989 41 N HN 0.757 nan 8.380 nan 0.000 0.426 42 W N 1.156 122.438 121.300 -0.030 0.000 2.338 42 W HA -0.078 4.580 4.660 -0.002 0.000 0.304 42 W C 1.991 178.493 176.519 -0.029 0.000 1.212 42 W CA 1.164 58.473 57.345 -0.059 0.000 1.264 42 W CB 0.005 29.389 29.460 -0.127 0.000 1.142 42 W HN -0.038 nan 8.180 nan 0.000 0.512 43 M N 0.296 120.118 119.600 0.371 0.000 2.200 43 M HA -0.139 4.340 4.480 -0.003 0.000 0.265 43 M C 1.801 178.194 176.300 0.156 0.000 1.066 43 M CA 1.661 57.125 55.300 0.275 0.000 1.127 43 M CB -1.265 31.568 32.600 0.388 0.000 1.379 43 M HN 0.030 nan 8.290 nan 0.000 0.420 44 K N 0.154 120.657 120.400 0.173 0.000 2.057 44 K HA -0.051 4.267 4.320 -0.003 0.000 0.207 44 K C 2.077 178.683 176.600 0.010 0.000 1.049 44 K CA 1.470 57.846 56.287 0.149 0.000 0.931 44 K CB -0.242 32.357 32.500 0.165 0.000 0.714 44 K HN 0.273 nan 8.250 nan 0.000 0.440 45 A N 1.011 123.783 122.820 -0.080 0.000 1.969 45 A HA -0.211 4.108 4.320 -0.003 0.000 0.218 45 A C 2.134 179.567 177.584 -0.251 0.000 1.169 45 A CA 1.432 53.363 52.037 -0.177 0.000 0.635 45 A CB -0.359 18.492 19.000 -0.249 0.000 0.810 45 A HN 0.197 nan 8.150 nan 0.000 0.445 46 Q N -0.143 119.446 119.800 -0.352 0.000 2.123 46 Q HA 0.070 4.408 4.340 -0.003 0.000 0.199 46 Q C 2.029 177.972 176.000 -0.094 0.000 0.966 46 Q CA 1.835 57.408 55.803 -0.383 0.000 0.845 46 Q CB -0.610 27.718 28.738 -0.683 0.000 0.907 46 Q HN 0.535 nan 8.270 nan 0.000 0.439 47 A N 0.400 123.240 122.820 0.035 0.000 1.933 47 A HA -0.214 4.104 4.320 -0.003 0.000 0.218 47 A C 1.911 179.529 177.584 0.057 0.000 1.175 47 A CA 1.668 53.799 52.037 0.156 0.000 0.628 47 A CB -0.548 18.562 19.000 0.184 0.000 0.814 47 A HN 0.537 nan 8.150 nan 0.000 0.444 48 E N -0.402 119.786 120.200 -0.020 0.000 2.110 48 E HA -0.169 4.180 4.350 -0.003 0.000 0.193 48 E C 1.898 178.453 176.600 -0.074 0.000 0.988 48 E CA 1.043 57.412 56.400 -0.052 0.000 0.804 48 E CB -0.103 29.554 29.700 -0.072 0.000 0.745 48 E HN 0.554 nan 8.360 nan 0.000 0.458 49 E N 0.781 120.918 120.200 -0.106 0.000 2.153 49 E HA -0.171 4.177 4.350 -0.003 0.000 0.194 49 E C 1.902 178.299 176.600 -0.339 0.000 0.988 49 E CA 0.774 57.050 56.400 -0.208 0.000 0.811 49 E CB 0.015 29.617 29.700 -0.164 0.000 0.746 49 E HN 0.302 nan 8.360 nan 0.000 0.466 50 E N 0.565 120.756 120.200 -0.015 0.000 2.107 50 E HA -0.083 4.266 4.350 -0.003 0.000 0.191 50 E C 2.338 179.041 176.600 0.171 0.000 0.982 50 E CA 0.418 56.951 56.400 0.221 0.000 0.809 50 E CB -0.234 29.672 29.700 0.343 0.000 0.756 50 E HN 0.353 nan 8.360 nan 0.000 0.459 51 I N 1.012 121.630 120.570 0.080 0.000 2.286 51 I HA -0.163 4.006 4.170 -0.003 0.000 0.248 51 I C 2.496 178.649 176.117 0.060 0.000 1.115 51 I CA 1.253 62.594 61.300 0.068 0.000 1.392 51 I CB -0.562 37.445 38.000 0.013 0.000 1.065 51 I HN 0.094 nan 8.210 nan 0.000 0.418 52 G N -0.035 108.751 108.800 -0.022 0.000 2.422 52 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.218 52 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.218 52 G C 1.364 176.318 174.900 0.091 0.000 1.146 52 G CA 0.830 45.910 45.100 -0.034 0.000 0.769 52 G HN 0.460 nan 8.290 nan 0.000 0.547 53 H N 0.389 119.631 119.070 0.287 0.000 2.357 53 H HA 0.144 4.698 4.556 -0.003 0.000 0.301 53 H C 2.934 178.605 175.328 0.572 0.000 1.082 53 H CA 0.718 57.075 56.048 0.516 0.000 1.342 53 H CB 0.101 30.256 29.762 0.655 0.000 1.389 53 H HN 0.421 nan 8.280 nan 0.000 0.511 54 A N 0.920 124.049 122.820 0.514 0.000 1.933 54 A HA -0.126 4.192 4.320 -0.003 0.000 0.218 54 A C 2.248 180.075 177.584 0.404 0.000 1.175 54 A CA 1.134 53.424 52.037 0.421 0.000 0.628 54 A CB -0.658 18.494 19.000 0.254 0.000 0.814 54 A HN 0.314 nan 8.150 nan 0.000 0.444 55 L N -1.235 120.160 121.223 0.286 0.000 2.201 55 L HA -0.124 4.214 4.340 -0.003 0.000 0.212 55 L C 2.787 179.845 176.870 0.313 0.000 1.105 55 L CA 0.944 55.917 54.840 0.222 0.000 0.775 55 L CB -0.300 41.803 42.059 0.073 0.000 0.913 55 L HN 0.352 nan 8.230 nan 0.000 0.440 56 R N -1.071 119.633 120.500 0.339 0.000 2.090 56 R HA -0.095 4.244 4.340 -0.003 0.000 0.228 56 R C 2.213 178.747 176.300 0.390 0.000 1.110 56 R CA 1.228 57.516 56.100 0.314 0.000 0.973 56 R CB -0.250 30.205 30.300 0.259 0.000 0.869 56 R HN 0.192 nan 8.270 nan 0.000 0.440 57 F N -0.693 119.538 119.950 0.469 0.000 2.146 57 F HA -0.189 4.336 4.527 -0.003 0.000 0.298 57 F C 2.244 178.172 175.800 0.214 0.000 1.096 57 F CA 1.145 59.345 58.000 0.334 0.000 1.275 57 F CB -0.569 38.563 39.000 0.220 0.000 1.008 57 F HN 0.012 nan 8.300 nan 0.000 0.480 58 Y N 1.409 121.900 120.300 0.318 0.000 2.128 58 Y HA -0.297 4.251 4.550 -0.003 0.000 0.284 58 Y C 2.217 178.254 175.900 0.228 0.000 1.154 58 Y CA 1.887 60.129 58.100 0.237 0.000 1.149 58 Y CB -0.618 37.977 38.460 0.226 0.000 0.976 58 Y HN -0.047 nan 8.280 nan 0.000 0.505 59 N N -0.842 118.091 118.700 0.389 0.000 2.142 59 N HA -0.209 4.529 4.740 -0.003 0.000 0.186 59 N C 1.709 177.259 175.510 0.066 0.000 1.023 59 N CA 1.578 54.773 53.050 0.243 0.000 0.852 59 N CB -1.009 37.607 38.487 0.216 0.000 0.998 59 N HN 0.534 nan 8.380 nan 0.000 0.424 60 Y N 1.548 121.747 120.300 -0.168 0.000 2.200 60 Y HA -0.006 4.542 4.550 -0.003 0.000 0.290 60 Y C 2.140 177.842 175.900 -0.330 0.000 1.137 60 Y CA 1.109 58.957 58.100 -0.419 0.000 1.163 60 Y CB -0.378 37.372 38.460 -1.183 0.000 0.988 60 Y HN -0.051 nan 8.280 nan 0.000 0.518 61 I N -0.926 119.453 120.570 -0.319 0.000 2.163 61 I HA -0.386 3.782 4.170 -0.003 0.000 0.243 61 I C 1.711 177.520 176.117 -0.514 0.000 1.085 61 I CA 1.708 62.744 61.300 -0.439 0.000 1.347 61 I CB -0.519 37.235 38.000 -0.409 0.000 1.044 61 I HN 0.187 nan 8.210 nan 0.000 0.408 62 Y N 0.384 120.498 120.300 -0.310 0.000 2.439 62 Y HA -0.172 4.377 4.550 -0.003 0.000 0.292 62 Y C 2.192 177.953 175.900 -0.231 0.000 1.130 62 Y CA 0.834 58.776 58.100 -0.263 0.000 1.254 62 Y CB -0.453 37.844 38.460 -0.271 0.000 1.000 62 Y HN 0.183 nan 8.280 nan 0.000 0.554 63 D N -0.372 119.938 120.400 -0.151 0.000 2.183 63 D HA -0.072 4.567 4.640 -0.003 0.000 0.203 63 D C 1.516 177.662 176.300 -0.258 0.000 0.969 63 D CA 0.886 54.777 54.000 -0.180 0.000 0.842 63 D CB 0.044 40.730 40.800 -0.190 0.000 0.957 63 D HN 0.160 nan 8.370 nan 0.000 0.484 64 R N 0.731 120.983 120.500 -0.413 0.000 2.426 64 R HA 0.084 4.423 4.340 -0.003 0.000 0.263 64 R C 0.205 176.365 176.300 -0.234 0.000 0.961 64 R CA -0.265 55.613 56.100 -0.370 0.000 1.086 64 R CB -0.800 29.161 30.300 -0.565 0.000 1.186 64 R HN 0.019 nan 8.270 nan 0.000 0.537 65 N N -0.106 118.487 118.700 -0.178 0.000 2.776 65 N HA -0.143 4.595 4.740 -0.003 0.000 0.249 65 N C 0.020 175.444 175.510 -0.143 0.000 1.111 65 N CA 1.029 54.011 53.050 -0.113 0.000 0.711 65 N CB -0.918 37.521 38.487 -0.080 0.000 1.065 65 N HN 0.478 nan 8.380 nan 0.000 0.556 66 G N -0.391 108.263 108.800 -0.243 0.000 2.583 66 G HA2 0.676 4.635 3.960 -0.003 0.000 0.280 66 G HA3 0.676 4.635 3.960 -0.003 0.000 0.280 66 G C -0.596 174.061 174.900 -0.405 0.000 1.376 66 G CA -0.354 44.572 45.100 -0.289 0.000 1.043 66 G HN 0.390 nan 8.290 nan 0.000 0.538 67 R N -1.283 118.969 120.500 -0.414 0.000 2.574 67 R HA 0.494 4.833 4.340 -0.003 0.000 0.288 67 R C -1.346 174.716 176.300 -0.397 0.000 1.004 67 R CA -0.510 55.346 56.100 -0.407 0.000 0.895 67 R CB 1.652 31.870 30.300 -0.137 0.000 1.191 67 R HN 0.338 nan 8.270 nan 0.000 0.444 68 V N 4.074 123.725 119.914 -0.439 0.000 2.461 68 V HA 0.345 4.463 4.120 -0.003 0.000 0.275 68 V C 0.012 176.099 176.094 -0.012 0.000 1.047 68 V CA -0.200 61.990 62.300 -0.184 0.000 0.955 68 V CB 1.293 33.066 31.823 -0.083 0.000 0.988 68 V HN 0.752 nan 8.190 nan 0.000 0.471 69 E N 4.920 125.115 120.200 -0.007 0.000 2.185 69 E HA 0.444 4.792 4.350 -0.003 0.000 0.261 69 E C -1.291 175.328 176.600 0.032 0.000 0.879 69 E CA -0.665 55.746 56.400 0.018 0.000 0.756 69 E CB 1.354 31.051 29.700 -0.004 0.000 1.152 69 E HN 0.611 nan 8.360 nan 0.000 0.416 70 L N 4.625 125.879 121.223 0.051 0.000 2.281 70 L HA 0.288 4.626 4.340 -0.003 0.000 0.285 70 L C 0.065 176.951 176.870 0.026 0.000 1.074 70 L CA -0.470 54.399 54.840 0.049 0.000 0.817 70 L CB 0.658 42.755 42.059 0.063 0.000 1.168 70 L HN 0.481 nan 8.230 nan 0.000 0.434 71 D N 1.916 122.327 120.400 0.018 0.000 2.388 71 D HA 0.180 4.818 4.640 -0.003 0.000 0.254 71 D C -0.050 176.255 176.300 0.008 0.000 1.111 71 D CA -0.514 53.491 54.000 0.008 0.000 0.993 71 D CB 1.056 41.856 40.800 -0.000 0.000 1.118 71 D HN 0.525 nan 8.370 nan 0.000 0.502 72 E N -0.193 120.009 120.200 0.003 0.000 2.415 72 E HA 0.199 4.548 4.350 -0.003 0.000 0.262 72 E C -0.439 176.167 176.600 0.010 0.000 1.038 72 E CA -0.042 56.359 56.400 0.002 0.000 0.921 72 E CB 0.408 30.109 29.700 0.002 0.000 0.950 72 E HN 0.281 nan 8.360 nan 0.000 0.438 73 I N 3.933 124.509 120.570 0.010 0.000 2.312 73 I HA 0.246 4.415 4.170 -0.003 0.000 0.290 73 I C -1.782 174.405 176.117 0.116 0.000 1.008 73 I CA -2.326 59.012 61.300 0.063 0.000 1.226 73 I CB 0.827 38.819 38.000 -0.013 0.000 1.371 73 I HN 0.550 nan 8.210 nan 0.000 0.468 74 P HA 0.067 nan 4.420 nan 0.000 0.272 74 P C -0.652 176.827 177.300 0.299 0.000 1.230 74 P CA -0.649 62.520 63.100 0.116 0.000 0.788 74 P CB 0.806 32.473 31.700 -0.055 0.000 0.949 75 K N 2.701 123.228 120.400 0.213 0.000 2.412 75 K HA 0.143 4.461 4.320 -0.003 0.000 0.284 75 K C -1.850 174.875 176.600 0.208 0.000 1.046 75 K CA -1.160 55.261 56.287 0.222 0.000 0.999 75 K CB -0.218 32.348 32.500 0.109 0.000 0.941 75 K HN 0.343 nan 8.250 nan 0.000 0.474 76 P HA 0.299 nan 4.420 nan 0.000 0.279 76 P C -2.667 174.592 177.300 -0.068 0.000 1.252 76 P CA -1.675 61.474 63.100 0.080 0.000 0.811 76 P CB 0.110 31.741 31.700 -0.114 0.000 1.035 77 P HA 0.081 nan 4.420 nan 0.000 0.266 77 P C 0.876 177.871 177.300 -0.509 0.000 1.195 77 P CA 0.040 62.893 63.100 -0.413 0.000 0.768 77 P CB 0.648 31.939 31.700 -0.681 0.000 0.838 78 K N 1.925 122.046 120.400 -0.465 0.000 2.067 78 K HA 0.018 4.336 4.320 -0.003 0.000 0.203 78 K C 0.311 176.678 176.600 -0.388 0.000 1.048 78 K CA 1.014 57.111 56.287 -0.316 0.000 0.954 78 K CB 0.366 32.747 32.500 -0.199 0.000 0.737 78 K HN 0.504 nan 8.250 nan 0.000 0.444 79 E N -0.923 118.902 120.200 -0.625 0.000 2.320 79 E HA 0.264 4.612 4.350 -0.003 0.000 0.264 79 E C -1.247 174.783 176.600 -0.950 0.000 0.923 79 E CA -0.863 55.221 56.400 -0.525 0.000 0.796 79 E CB 1.664 31.224 29.700 -0.233 0.000 1.262 79 E HN 0.117 nan 8.360 nan 0.000 0.428 80 W N 0.434 121.288 121.300 -0.744 0.000 3.033 80 W HA 0.211 4.869 4.660 -0.003 0.000 0.336 80 W C 0.790 177.133 176.519 -0.293 0.000 1.173 80 W CA -0.391 56.600 57.345 -0.590 0.000 1.185 80 W CB 1.582 30.548 29.460 -0.824 0.000 1.425 80 W HN 0.693 nan 8.180 nan 0.000 0.536 81 E N 0.944 121.189 120.200 0.075 0.000 2.110 81 E HA -0.121 4.227 4.350 -0.003 0.000 0.193 81 E C 0.712 177.407 176.600 0.159 0.000 0.988 81 E CA 1.378 57.834 56.400 0.093 0.000 0.804 81 E CB 0.353 30.093 29.700 0.066 0.000 0.745 81 E HN 0.305 nan 8.360 nan 0.000 0.458 82 S N -1.910 113.904 115.700 0.190 0.000 2.596 82 S HA 0.255 4.724 4.470 -0.003 0.000 0.270 82 S C -2.608 172.137 174.600 0.241 0.000 1.155 82 S CA -1.358 56.965 58.200 0.204 0.000 0.827 82 S CB 1.894 65.168 63.200 0.124 0.000 1.130 82 S HN -0.305 nan 8.310 nan 0.000 0.467 83 P HA -0.062 nan 4.420 nan 0.000 0.218 83 P C 1.612 179.085 177.300 0.288 0.000 1.148 83 P CA 0.578 63.868 63.100 0.316 0.000 0.822 83 P CB 0.006 31.791 31.700 0.142 0.000 0.784 84 L N -0.310 121.014 121.223 0.169 0.000 2.017 84 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 84 L C 1.946 178.915 176.870 0.165 0.000 1.073 84 L CA 2.057 56.984 54.840 0.146 0.000 0.745 84 L CB -0.909 41.204 42.059 0.090 0.000 0.894 84 L HN -0.235 nan 8.230 nan 0.000 0.432 85 K N -0.112 120.373 120.400 0.141 0.000 2.211 85 K HA 0.032 4.351 4.320 -0.003 0.000 0.203 85 K C 2.042 178.680 176.600 0.063 0.000 1.050 85 K CA 1.098 57.468 56.287 0.140 0.000 0.945 85 K CB -0.411 32.187 32.500 0.163 0.000 0.732 85 K HN 0.503 nan 8.250 nan 0.000 0.451 86 A N 0.177 122.935 122.820 -0.103 0.000 1.898 86 A HA -0.076 4.243 4.320 -0.003 0.000 0.216 86 A C 1.979 179.370 177.584 -0.322 0.000 1.181 86 A CA 0.996 52.633 52.037 -0.666 0.000 0.620 86 A CB -0.559 18.020 19.000 -0.702 0.000 0.819 86 A HN 0.184 nan 8.150 nan 0.000 0.442 87 F N 0.140 120.069 119.950 -0.035 0.000 2.367 87 F HA -0.024 4.501 4.527 -0.003 0.000 0.298 87 F C 2.373 178.241 175.800 0.114 0.000 1.094 87 F CA 1.381 59.421 58.000 0.067 0.000 1.409 87 F CB -0.002 39.042 39.000 0.073 0.000 1.064 87 F HN 0.298 nan 8.300 nan 0.000 0.528 88 E N -0.122 120.231 120.200 0.255 0.000 2.110 88 E HA -0.200 4.149 4.350 -0.003 0.000 0.193 88 E C 2.328 179.072 176.600 0.240 0.000 0.988 88 E CA 0.986 57.535 56.400 0.248 0.000 0.804 88 E CB -0.215 29.601 29.700 0.192 0.000 0.745 88 E HN 0.378 nan 8.360 nan 0.000 0.458 89 A N 1.008 123.927 122.820 0.165 0.000 2.014 89 A HA 0.050 4.368 4.320 -0.003 0.000 0.218 89 A C 2.265 179.956 177.584 0.179 0.000 1.163 89 A CA 1.249 53.395 52.037 0.183 0.000 0.652 89 A CB -0.251 18.913 19.000 0.274 0.000 0.808 89 A HN 0.274 nan 8.150 nan 0.000 0.449 90 A N -1.433 121.467 122.820 0.132 0.000 1.897 90 A HA -0.030 4.288 4.320 -0.003 0.000 0.215 90 A C 2.104 179.912 177.584 0.373 0.000 1.181 90 A CA 1.481 53.659 52.037 0.234 0.000 0.620 90 A CB -0.742 18.322 19.000 0.108 0.000 0.821 90 A HN 0.643 nan 8.150 nan 0.000 0.443 91 Y N 0.604 121.037 120.300 0.223 0.000 2.242 91 Y HA -0.133 4.416 4.550 -0.003 0.000 0.291 91 Y C 2.243 178.265 175.900 0.203 0.000 1.137 91 Y CA 1.916 60.148 58.100 0.220 0.000 1.181 91 Y CB -0.235 38.344 38.460 0.198 0.000 0.989 91 Y HN 0.508 nan 8.280 nan 0.000 0.527 92 E N -1.383 118.912 120.200 0.158 0.000 2.106 92 E HA -0.297 4.051 4.350 -0.003 0.000 0.192 92 E C 1.909 178.587 176.600 0.129 0.000 0.984 92 E CA 1.293 57.738 56.400 0.075 0.000 0.806 92 E CB -0.304 29.479 29.700 0.139 0.000 0.750 92 E HN 0.682 nan 8.360 nan 0.000 0.458 93 H N 0.306 119.450 119.070 0.124 0.000 2.428 93 H HA -0.005 4.550 4.556 -0.003 0.000 0.296 93 H C 1.888 177.348 175.328 0.220 0.000 1.062 93 H CA 1.420 57.582 56.048 0.190 0.000 1.350 93 H CB 0.294 30.143 29.762 0.144 0.000 1.403 93 H HN 0.081 nan 8.280 nan 0.000 0.533 94 E N 0.769 121.072 120.200 0.172 0.000 2.106 94 E HA -0.131 4.217 4.350 -0.003 0.000 0.192 94 E C 1.937 178.503 176.600 -0.057 0.000 0.984 94 E CA 0.832 57.287 56.400 0.092 0.000 0.806 94 E CB 0.021 29.836 29.700 0.193 0.000 0.750 94 E HN 0.555 nan 8.360 nan 0.000 0.458 95 K N -0.182 120.149 120.400 -0.115 0.000 2.155 95 K HA -0.095 4.223 4.320 -0.003 0.000 0.203 95 K C 2.033 178.595 176.600 -0.062 0.000 1.052 95 K CA 0.676 56.887 56.287 -0.125 0.000 0.948 95 K CB -0.205 32.189 32.500 -0.177 0.000 0.728 95 K HN 0.059 nan 8.250 nan 0.000 0.448 96 F N 1.909 121.756 119.950 -0.172 0.000 2.146 96 F HA -0.164 4.361 4.527 -0.003 0.000 0.298 96 F C 1.777 177.441 175.800 -0.226 0.000 1.096 96 F CA 1.055 58.950 58.000 -0.175 0.000 1.275 96 F CB -0.021 38.879 39.000 -0.166 0.000 1.008 96 F HN -0.154 nan 8.300 nan 0.000 0.480 97 I N -0.012 120.283 120.570 -0.458 0.000 2.252 97 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 97 I C 2.496 178.355 176.117 -0.431 0.000 1.102 97 I CA 1.317 62.326 61.300 -0.485 0.000 1.385 97 I CB -1.707 36.142 38.000 -0.251 0.000 1.064 97 I HN 0.140 nan 8.210 nan 0.000 0.414 98 S N 0.537 116.014 115.700 -0.373 0.000 2.370 98 S HA -0.223 4.245 4.470 -0.003 0.000 0.226 98 S C 2.027 176.118 174.600 -0.848 0.000 1.033 98 S CA 1.392 59.261 58.200 -0.551 0.000 1.011 98 S CB -0.210 62.754 63.200 -0.395 0.000 0.852 98 S HN 0.390 nan 8.310 nan 0.000 0.457 99 K N 1.302 121.417 120.400 -0.476 0.000 2.057 99 K HA -0.107 4.211 4.320 -0.003 0.000 0.207 99 K C 2.309 178.751 176.600 -0.262 0.000 1.049 99 K CA 1.569 57.714 56.287 -0.237 0.000 0.931 99 K CB -0.216 32.240 32.500 -0.074 0.000 0.714 99 K HN 0.477 nan 8.250 nan 0.000 0.440 100 S N 0.454 115.903 115.700 -0.418 0.000 2.428 100 S HA -0.070 4.398 4.470 -0.003 0.000 0.230 100 S C 1.898 176.336 174.600 -0.270 0.000 1.014 100 S CA 0.580 58.561 58.200 -0.365 0.000 0.957 100 S CB -0.233 62.641 63.200 -0.544 0.000 0.784 100 S HN 0.176 nan 8.310 nan 0.000 0.499 101 I N 0.932 121.302 120.570 -0.332 0.000 2.286 101 I HA -0.053 4.116 4.170 -0.003 0.000 0.245 101 I C 2.204 178.259 176.117 -0.103 0.000 1.104 101 I CA 1.075 62.234 61.300 -0.236 0.000 1.397 101 I CB -1.450 36.383 38.000 -0.278 0.000 1.072 101 I HN 0.232 nan 8.210 nan 0.000 0.417 102 Y N 1.594 121.854 120.300 -0.067 0.000 2.181 102 Y HA -0.181 4.367 4.550 -0.003 0.000 0.288 102 Y C 2.612 178.485 175.900 -0.044 0.000 1.146 102 Y CA 0.821 58.893 58.100 -0.047 0.000 1.164 102 Y CB -1.070 37.363 38.460 -0.045 0.000 0.982 102 Y HN 0.308 nan 8.280 nan 0.000 0.515 103 E N -0.188 120.065 120.200 0.087 0.000 2.150 103 E HA -0.160 4.188 4.350 -0.003 0.000 0.193 103 E C 2.185 178.793 176.600 0.013 0.000 0.985 103 E CA 0.836 57.255 56.400 0.031 0.000 0.814 103 E CB -0.340 29.354 29.700 -0.010 0.000 0.752 103 E HN 0.398 nan 8.360 nan 0.000 0.466 104 L N 0.367 121.591 121.223 0.001 0.000 2.093 104 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 104 L C 2.446 179.339 176.870 0.038 0.000 1.085 104 L CA 0.905 55.754 54.840 0.016 0.000 0.755 104 L CB -0.226 41.843 42.059 0.017 0.000 0.904 104 L HN 0.137 nan 8.230 nan 0.000 0.435 105 A N -0.430 122.420 122.820 0.051 0.000 1.930 105 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 105 A C 2.440 180.042 177.584 0.030 0.000 1.175 105 A CA 1.558 53.627 52.037 0.054 0.000 0.627 105 A CB -0.618 18.435 19.000 0.089 0.000 0.815 105 A HN 0.423 nan 8.150 nan 0.000 0.443 106 A N -0.635 122.204 122.820 0.031 0.000 1.898 106 A HA 0.029 4.348 4.320 -0.003 0.000 0.216 106 A C 2.091 179.673 177.584 -0.004 0.000 1.181 106 A CA 1.562 53.605 52.037 0.010 0.000 0.620 106 A CB -0.536 18.472 19.000 0.014 0.000 0.819 106 A HN 0.592 nan 8.150 nan 0.000 0.442 107 L N -0.433 120.792 121.223 0.003 0.000 2.141 107 L HA -0.007 4.332 4.340 -0.003 0.000 0.209 107 L C 2.609 179.473 176.870 -0.011 0.000 1.094 107 L CA 1.864 56.702 54.840 -0.003 0.000 0.763 107 L CB -0.485 41.577 42.059 0.004 0.000 0.908 107 L HN 0.333 nan 8.230 nan 0.000 0.437 108 A N -1.013 121.803 122.820 -0.006 0.000 1.929 108 A HA -0.166 4.152 4.320 -0.003 0.000 0.216 108 A C 2.178 179.706 177.584 -0.092 0.000 1.176 108 A CA 1.544 53.568 52.037 -0.022 0.000 0.628 108 A CB -0.467 18.540 19.000 0.012 0.000 0.816 108 A HN 0.552 nan 8.150 nan 0.000 0.444 109 E N -0.698 119.450 120.200 -0.087 0.000 2.152 109 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 109 E C 1.981 178.512 176.600 -0.115 0.000 0.983 109 E CA 1.020 57.341 56.400 -0.132 0.000 0.818 109 E CB -0.045 29.611 29.700 -0.073 0.000 0.758 109 E HN 0.792 nan 8.360 nan 0.000 0.467 110 E N 1.083 121.242 120.200 -0.068 0.000 2.072 110 E HA -0.172 4.177 4.350 -0.003 0.000 0.190 110 E C 1.355 177.924 176.600 -0.052 0.000 0.982 110 E CA 0.814 57.185 56.400 -0.048 0.000 0.803 110 E CB 0.193 29.877 29.700 -0.027 0.000 0.755 110 E HN 0.194 nan 8.360 nan 0.000 0.453 111 E N 0.118 120.284 120.200 -0.057 0.000 2.502 111 E HA -0.026 4.322 4.350 -0.003 0.000 0.194 111 E C -0.220 176.336 176.600 -0.074 0.000 1.062 111 E CA 0.036 56.408 56.400 -0.047 0.000 0.867 111 E CB 0.190 29.874 29.700 -0.028 0.000 0.888 111 E HN 0.140 nan 8.360 nan 0.000 0.510 112 K N 1.197 121.506 120.400 -0.152 0.000 3.069 112 K HA -0.171 4.148 4.320 -0.003 0.000 0.267 112 K C -0.497 175.925 176.600 -0.296 0.000 1.082 112 K CA 0.561 56.676 56.287 -0.286 0.000 0.782 112 K CB -0.993 31.450 32.500 -0.095 0.000 1.230 112 K HN 0.087 nan 8.250 nan 0.000 0.488 113 D N 0.247 120.523 120.400 -0.206 0.000 2.453 113 D HA 0.096 4.734 4.640 -0.003 0.000 0.223 113 D C 0.541 176.795 176.300 -0.077 0.000 1.183 113 D CA -0.099 53.863 54.000 -0.064 0.000 0.933 113 D CB 0.116 40.922 40.800 0.010 0.000 1.038 113 D HN 0.157 nan 8.370 nan 0.000 0.513 114 Y N 1.109 121.452 120.300 0.072 0.000 2.373 114 Y HA -0.121 4.428 4.550 -0.003 0.000 0.293 114 Y C 2.584 178.545 175.900 0.101 0.000 1.129 114 Y CA 0.464 58.608 58.100 0.074 0.000 1.226 114 Y CB 0.152 38.647 38.460 0.058 0.000 1.000 114 Y HN 0.297 nan 8.280 nan 0.000 0.549 115 S N -0.618 115.240 115.700 0.265 0.000 2.356 115 S HA -0.174 4.295 4.470 -0.003 0.000 0.223 115 S C 2.065 176.836 174.600 0.285 0.000 1.032 115 S CA 1.911 60.274 58.200 0.271 0.000 1.005 115 S CB -0.569 62.790 63.200 0.265 0.000 0.867 115 S HN 0.465 nan 8.310 nan 0.000 0.449 116 T N 1.593 116.307 114.554 0.268 0.000 2.867 116 T HA -0.029 4.319 4.350 -0.003 0.000 0.268 116 T C 1.884 176.661 174.700 0.127 0.000 1.057 116 T CA 1.126 63.336 62.100 0.182 0.000 1.136 116 T CB -0.168 68.829 68.868 0.215 0.000 0.874 116 T HN 0.136 nan 8.240 nan 0.000 0.466 117 R N 1.951 122.515 120.500 0.107 0.000 2.075 117 R HA 0.164 4.502 4.340 -0.003 0.000 0.232 117 R C 2.352 178.708 176.300 0.094 0.000 1.126 117 R CA 1.595 57.741 56.100 0.078 0.000 0.963 117 R CB -0.996 29.331 30.300 0.044 0.000 0.858 117 R HN 0.336 nan 8.270 nan 0.000 0.435 118 A N -0.432 122.468 122.820 0.134 0.000 1.969 118 A HA -0.084 4.234 4.320 -0.003 0.000 0.218 118 A C 2.062 179.714 177.584 0.112 0.000 1.169 118 A CA 1.196 53.310 52.037 0.128 0.000 0.635 118 A CB -0.782 18.310 19.000 0.154 0.000 0.810 118 A HN 0.489 nan 8.150 nan 0.000 0.445 119 F N 0.554 120.452 119.950 -0.088 0.000 2.146 119 F HA -0.057 4.469 4.527 -0.003 0.000 0.298 119 F C 1.642 177.410 175.800 -0.052 0.000 1.096 119 F CA 1.533 59.403 58.000 -0.217 0.000 1.275 119 F CB -0.346 38.169 39.000 -0.807 0.000 1.008 119 F HN 0.106 nan 8.300 nan 0.000 0.480 120 L N 0.293 121.340 121.223 -0.294 0.000 2.362 120 L HA -0.125 4.213 4.340 -0.003 0.000 0.219 120 L C 2.248 179.099 176.870 -0.031 0.000 1.134 120 L CA 1.101 55.798 54.840 -0.237 0.000 0.807 120 L CB -0.681 41.340 42.059 -0.064 0.000 0.927 120 L HN 0.182 nan 8.230 nan 0.000 0.447 121 E N -0.163 120.033 120.200 -0.007 0.000 2.118 121 E HA -0.290 4.058 4.350 -0.003 0.000 0.195 121 E C 1.935 178.543 176.600 0.013 0.000 0.992 121 E CA 1.451 57.866 56.400 0.025 0.000 0.804 121 E CB -0.237 29.489 29.700 0.042 0.000 0.741 121 E HN 0.456 nan 8.360 nan 0.000 0.458 122 W N -0.564 120.617 121.300 -0.199 0.000 2.358 122 W HA -0.159 4.499 4.660 -0.003 0.000 0.303 122 W C 1.439 177.738 176.519 -0.367 0.000 1.208 122 W CA 1.630 58.793 57.345 -0.303 0.000 1.274 122 W CB -0.306 28.886 29.460 -0.446 0.000 1.138 122 W HN 0.096 nan 8.180 nan 0.000 0.515 123 F N -0.166 119.763 119.950 -0.034 0.000 2.293 123 F HA -0.061 4.464 4.527 -0.003 0.000 0.297 123 F C 2.093 177.772 175.800 -0.202 0.000 1.089 123 F CA 1.164 59.089 58.000 -0.126 0.000 1.377 123 F CB -0.696 38.243 39.000 -0.102 0.000 1.051 123 F HN -0.206 nan 8.300 nan 0.000 0.511 124 I N 0.015 120.594 120.570 0.016 0.000 2.226 124 I HA -0.301 3.867 4.170 -0.003 0.000 0.245 124 I C 2.025 178.101 176.117 -0.069 0.000 1.100 124 I CA 1.139 62.441 61.300 0.004 0.000 1.374 124 I CB -0.485 37.557 38.000 0.070 0.000 1.057 124 I HN 0.120 nan 8.210 nan 0.000 0.413 125 N N 0.405 119.006 118.700 -0.165 0.000 2.270 125 N HA -0.186 4.552 4.740 -0.003 0.000 0.181 125 N C 1.838 177.156 175.510 -0.320 0.000 1.016 125 N CA 0.945 53.859 53.050 -0.225 0.000 0.870 125 N CB -0.267 38.058 38.487 -0.270 0.000 0.979 125 N HN 0.425 nan 8.380 nan 0.000 0.431 126 E N 1.261 121.157 120.200 -0.506 0.000 2.072 126 E HA -0.158 4.191 4.350 -0.003 0.000 0.191 126 E C 1.225 177.676 176.600 -0.248 0.000 0.985 126 E CA 0.975 57.047 56.400 -0.547 0.000 0.801 126 E CB 0.170 29.303 29.700 -0.944 0.000 0.750 126 E HN 0.240 nan 8.360 nan 0.000 0.452 127 Q N 0.319 120.018 119.800 -0.168 0.000 2.291 127 Q HA -0.048 4.290 4.340 -0.003 0.000 0.205 127 Q C 2.346 178.331 176.000 -0.025 0.000 0.970 127 Q CA 0.622 56.379 55.803 -0.075 0.000 0.876 127 Q CB -0.080 28.602 28.738 -0.093 0.000 0.935 127 Q HN 0.235 nan 8.270 nan 0.000 0.455 128 V N 0.753 120.646 119.914 -0.037 0.000 2.427 128 V HA -0.220 3.899 4.120 -0.003 0.000 0.248 128 V C 2.192 178.293 176.094 0.011 0.000 1.051 128 V CA 1.830 64.132 62.300 0.004 0.000 1.048 128 V CB -0.365 31.451 31.823 -0.011 0.000 0.666 128 V HN 0.358 nan 8.190 nan 0.000 0.456 129 E N -0.404 119.778 120.200 -0.030 0.000 2.158 129 E HA -0.162 4.186 4.350 -0.003 0.000 0.191 129 E C 2.264 178.889 176.600 0.042 0.000 0.982 129 E CA 0.814 57.206 56.400 -0.013 0.000 0.823 129 E CB 0.089 29.750 29.700 -0.066 0.000 0.766 129 E HN 0.637 nan 8.360 nan 0.000 0.468 130 E N 0.241 120.473 120.200 0.052 0.000 2.112 130 E HA -0.135 4.213 4.350 -0.003 0.000 0.190 130 E C 1.930 178.645 176.600 0.191 0.000 0.979 130 E CA 0.531 57.004 56.400 0.121 0.000 0.814 130 E CB 0.104 29.878 29.700 0.123 0.000 0.762 130 E HN 0.295 nan 8.360 nan 0.000 0.460 131 E N 0.689 120.996 120.200 0.177 0.000 2.051 131 E HA -0.183 4.165 4.350 -0.003 0.000 0.192 131 E C 2.045 178.823 176.600 0.297 0.000 0.991 131 E CA 0.984 57.548 56.400 0.275 0.000 0.799 131 E CB -0.070 29.761 29.700 0.218 0.000 0.748 131 E HN 0.154 nan 8.360 nan 0.000 0.449 132 A N 0.620 123.549 122.820 0.182 0.000 1.969 132 A HA -0.155 4.164 4.320 -0.003 0.000 0.218 132 A C 2.216 179.864 177.584 0.107 0.000 1.169 132 A CA 1.560 53.669 52.037 0.119 0.000 0.635 132 A CB -0.397 18.647 19.000 0.073 0.000 0.810 132 A HN 0.192 nan 8.150 nan 0.000 0.445 133 S N -0.681 115.111 115.700 0.153 0.000 2.368 133 S HA -0.105 4.364 4.470 -0.003 0.000 0.224 133 S C 1.876 176.616 174.600 0.233 0.000 1.029 133 S CA 1.592 59.911 58.200 0.199 0.000 0.988 133 S CB -0.349 63.010 63.200 0.264 0.000 0.838 133 S HN 0.298 nan 8.310 nan 0.000 0.462 134 V N 1.544 121.638 119.914 0.299 0.000 2.379 134 V HA -0.026 4.092 4.120 -0.003 0.000 0.245 134 V C 2.482 178.677 176.094 0.168 0.000 1.044 134 V CA 1.867 64.380 62.300 0.355 0.000 1.036 134 V CB -0.604 31.494 31.823 0.460 0.000 0.664 134 V HN 0.375 nan 8.190 nan 0.000 0.453 135 K N 1.099 121.516 120.400 0.027 0.000 2.097 135 K HA -0.184 4.134 4.320 -0.003 0.000 0.206 135 K C 2.138 178.634 176.600 -0.173 0.000 1.049 135 K CA 1.616 57.748 56.287 -0.257 0.000 0.933 135 K CB -0.373 31.933 32.500 -0.322 0.000 0.717 135 K HN 0.383 nan 8.250 nan 0.000 0.442 136 K N 0.230 120.569 120.400 -0.102 0.000 2.032 136 K HA -0.139 4.179 4.320 -0.003 0.000 0.209 136 K C 1.888 178.366 176.600 -0.202 0.000 1.048 136 K CA 1.902 58.113 56.287 -0.126 0.000 0.927 136 K CB -0.169 32.281 32.500 -0.083 0.000 0.712 136 K HN 0.195 nan 8.250 nan 0.000 0.441 137 I N 0.960 121.360 120.570 -0.283 0.000 2.353 137 I HA -0.220 3.948 4.170 -0.003 0.000 0.248 137 I C 2.390 178.220 176.117 -0.478 0.000 1.119 137 I CA 0.482 61.481 61.300 -0.502 0.000 1.417 137 I CB -0.172 37.279 38.000 -0.915 0.000 1.078 137 I HN 0.203 nan 8.210 nan 0.000 0.421 138 L N 0.865 121.883 121.223 -0.342 0.000 2.012 138 L HA -0.283 4.055 4.340 -0.003 0.000 0.210 138 L C 2.114 178.904 176.870 -0.133 0.000 1.073 138 L CA 1.832 56.562 54.840 -0.183 0.000 0.748 138 L CB -0.393 41.611 42.059 -0.091 0.000 0.891 138 L HN 0.266 nan 8.230 nan 0.000 0.431 139 D N -0.248 120.068 120.400 -0.140 0.000 2.178 139 D HA -0.183 4.455 4.640 -0.003 0.000 0.201 139 D C 2.133 178.407 176.300 -0.042 0.000 0.980 139 D CA 1.152 55.102 54.000 -0.084 0.000 0.842 139 D CB -0.009 40.729 40.800 -0.103 0.000 0.948 139 D HN 0.406 nan 8.370 nan 0.000 0.472 140 K N 0.082 120.422 120.400 -0.099 0.000 2.217 140 K HA 0.025 4.344 4.320 -0.003 0.000 0.202 140 K C 2.182 178.803 176.600 0.035 0.000 1.051 140 K CA 0.311 56.569 56.287 -0.048 0.000 0.952 140 K CB 0.121 32.536 32.500 -0.141 0.000 0.736 140 K HN 0.138 nan 8.250 nan 0.000 0.453 141 L N 0.654 121.853 121.223 -0.040 0.000 2.179 141 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 141 L C 2.153 179.043 176.870 0.033 0.000 1.096 141 L CA 1.010 55.844 54.840 -0.009 0.000 0.779 141 L CB -0.144 41.880 42.059 -0.058 0.000 0.922 141 L HN 0.048 nan 8.230 nan 0.000 0.443 142 K N -0.426 119.998 120.400 0.040 0.000 2.148 142 K HA -0.178 4.140 4.320 -0.003 0.000 0.204 142 K C 1.983 178.636 176.600 0.089 0.000 1.050 142 K CA 1.281 57.602 56.287 0.055 0.000 0.942 142 K CB -0.126 32.403 32.500 0.049 0.000 0.724 142 K HN 0.099 nan 8.250 nan 0.000 0.446 143 F N 0.833 120.761 119.950 -0.037 0.000 2.451 143 F HA -0.013 4.512 4.527 -0.002 0.000 0.299 143 F C 0.709 176.497 175.800 -0.021 0.000 1.101 143 F CA 0.460 58.441 58.000 -0.031 0.000 1.436 143 F CB 0.235 39.210 39.000 -0.042 0.000 1.074 143 F HN -0.170 nan 8.300 nan 0.000 0.553 144 A N 0.240 123.059 122.820 -0.001 0.000 3.218 144 A HA 0.304 4.623 4.320 -0.003 0.000 0.321 144 A C 1.241 178.803 177.584 -0.036 0.000 1.012 144 A CA -0.571 51.432 52.037 -0.057 0.000 0.948 144 A CB -0.203 18.815 19.000 0.029 0.000 1.050 144 A HN 0.276 nan 8.150 nan 0.000 0.492 145 K N 0.177 120.541 120.400 -0.059 0.000 1.973 145 K HA -0.069 4.249 4.320 -0.003 0.000 0.210 145 K C -0.214 176.371 176.600 -0.024 0.000 1.045 145 K CA 1.316 57.586 56.287 -0.029 0.000 0.937 145 K CB 0.077 32.557 32.500 -0.033 0.000 0.721 145 K HN 0.440 nan 8.250 nan 0.000 0.438 146 D N 0.477 120.852 120.400 -0.041 0.000 3.035 146 D HA 0.081 4.720 4.640 -0.003 0.000 0.290 146 D C -0.975 175.305 176.300 -0.034 0.000 1.360 146 D CA 0.194 54.176 54.000 -0.030 0.000 0.862 146 D CB 0.935 41.717 40.800 -0.030 0.000 1.078 146 D HN -0.096 nan 8.370 nan 0.000 0.487 147 S N 0.924 116.607 115.700 -0.030 0.000 2.746 147 S HA 0.380 4.848 4.470 -0.003 0.000 0.273 147 S C -2.116 172.490 174.600 0.010 0.000 1.172 147 S CA -1.275 56.913 58.200 -0.021 0.000 1.116 147 S CB 1.438 64.611 63.200 -0.046 0.000 1.057 147 S HN -0.163 nan 8.310 nan 0.000 0.483 148 P HA 0.036 nan 4.420 nan 0.000 0.227 148 P C 1.023 178.371 177.300 0.081 0.000 1.161 148 P CA 0.564 63.689 63.100 0.042 0.000 0.788 148 P CB 0.260 31.969 31.700 0.016 0.000 0.822 149 Q N -0.366 119.469 119.800 0.058 0.000 2.084 149 Q HA -0.093 4.245 4.340 -0.003 0.000 0.202 149 Q C 2.049 178.137 176.000 0.146 0.000 0.978 149 Q CA 1.388 57.245 55.803 0.089 0.000 0.844 149 Q CB -0.898 27.866 28.738 0.045 0.000 0.898 149 Q HN 0.288 nan 8.270 nan 0.000 0.426 150 I N -0.515 120.117 120.570 0.103 0.000 2.353 150 I HA -0.178 3.990 4.170 -0.003 0.000 0.248 150 I C 1.904 178.094 176.117 0.121 0.000 1.119 150 I CA 0.360 61.724 61.300 0.108 0.000 1.417 150 I CB -0.153 37.904 38.000 0.096 0.000 1.078 150 I HN 0.178 nan 8.210 nan 0.000 0.421 151 L N 0.440 121.740 121.223 0.129 0.000 2.083 151 L HA -0.214 4.124 4.340 -0.003 0.000 0.209 151 L C 2.257 179.253 176.870 0.211 0.000 1.083 151 L CA 1.777 56.708 54.840 0.152 0.000 0.752 151 L CB -0.639 41.479 42.059 0.098 0.000 0.899 151 L HN 0.169 nan 8.230 nan 0.000 0.433 152 F N -0.597 119.389 119.950 0.061 0.000 2.163 152 F HA -0.167 4.359 4.527 -0.001 0.000 0.297 152 F C 2.210 178.035 175.800 0.043 0.000 1.094 152 F CA 1.633 59.666 58.000 0.055 0.000 1.290 152 F CB -0.150 38.869 39.000 0.031 0.000 1.017 152 F HN 0.032 nan 8.300 nan 0.000 0.483 153 M N -0.549 119.078 119.600 0.045 0.000 2.319 153 M HA -0.134 4.344 4.480 -0.003 0.000 0.265 153 M C 2.181 178.410 176.300 -0.119 0.000 1.068 153 M CA 1.149 56.407 55.300 -0.070 0.000 1.118 153 M CB -0.386 32.238 32.600 0.040 0.000 1.395 153 M HN 0.244 nan 8.290 nan 0.000 0.435 154 L N 0.013 121.198 121.223 -0.063 0.000 2.093 154 L HA -0.226 4.113 4.340 -0.003 0.000 0.208 154 L C 1.952 178.651 176.870 -0.286 0.000 1.085 154 L CA 1.265 56.021 54.840 -0.140 0.000 0.755 154 L CB -0.360 41.687 42.059 -0.021 0.000 0.904 154 L HN 0.258 nan 8.230 nan 0.000 0.435 155 D N -0.047 120.272 120.400 -0.135 0.000 2.117 155 D HA -0.257 4.381 4.640 -0.003 0.000 0.197 155 D C 2.217 178.357 176.300 -0.265 0.000 0.987 155 D CA 1.272 55.173 54.000 -0.166 0.000 0.829 155 D CB 0.111 40.910 40.800 -0.000 0.000 0.961 155 D HN 0.035 nan 8.370 nan 0.000 0.460 156 K N 0.153 120.369 120.400 -0.307 0.000 2.097 156 K HA -0.136 4.183 4.320 -0.003 0.000 0.205 156 K C 1.931 178.415 176.600 -0.194 0.000 1.050 156 K CA 1.064 57.195 56.287 -0.260 0.000 0.938 156 K CB 0.042 32.365 32.500 -0.295 0.000 0.718 156 K HN 0.234 nan 8.250 nan 0.000 0.442 157 E N 0.410 120.485 120.200 -0.210 0.000 2.106 157 E HA -0.142 4.206 4.350 -0.003 0.000 0.192 157 E C 1.881 178.376 176.600 -0.174 0.000 0.984 157 E CA 0.932 57.227 56.400 -0.176 0.000 0.806 157 E CB 0.047 29.636 29.700 -0.185 0.000 0.750 157 E HN 0.318 nan 8.360 nan 0.000 0.458 158 L N 0.922 121.981 121.223 -0.272 0.000 2.492 158 L HA -0.022 4.316 4.340 -0.003 0.000 0.223 158 L C 2.403 179.239 176.870 -0.058 0.000 1.132 158 L CA 0.447 55.161 54.840 -0.211 0.000 0.850 158 L CB -0.222 41.483 42.059 -0.588 0.000 0.966 158 L HN 0.117 nan 8.230 nan 0.000 0.454 159 S N 0.066 115.706 115.700 -0.100 0.000 2.515 159 S HA -0.039 4.429 4.470 -0.003 0.000 0.231 159 S C 2.047 176.633 174.600 -0.025 0.000 0.987 159 S CA 0.600 58.771 58.200 -0.048 0.000 0.936 159 S CB -0.059 63.100 63.200 -0.068 0.000 0.766 159 S HN 0.332 nan 8.310 nan 0.000 0.528 160 A N 1.592 124.396 122.820 -0.026 0.000 2.015 160 A HA 0.106 4.425 4.320 -0.003 0.000 0.219 160 A C 1.527 179.105 177.584 -0.009 0.000 1.163 160 A CA 0.498 52.524 52.037 -0.018 0.000 0.646 160 A CB -0.367 18.620 19.000 -0.022 0.000 0.806 160 A HN 0.548 nan 8.150 nan 0.000 0.448 161 R N 0.095 120.603 120.500 0.015 0.000 2.254 161 R HA 0.540 4.879 4.340 -0.003 0.000 0.318 161 R C -0.834 175.446 176.300 -0.033 0.000 1.031 161 R CA 0.330 56.412 56.100 -0.030 0.000 0.905 161 R CB 0.645 30.897 30.300 -0.081 0.000 1.050 161 R HN 0.319 nan 8.270 nan 0.000 0.456 162 A N 5.836 128.624 122.820 -0.053 0.000 2.498 162 A HA 0.606 4.925 4.320 -0.003 0.000 0.298 162 A C -2.592 174.962 177.584 -0.049 0.000 1.075 162 A CA -1.762 50.256 52.037 -0.031 0.000 0.714 162 A CB 1.579 20.571 19.000 -0.013 0.000 1.299 162 A HN 0.588 nan 8.150 nan 0.000 0.407 163 P HA 0.193 nan 4.420 nan 0.000 0.268 163 P C -0.306 176.975 177.300 -0.032 0.000 1.205 163 P CA 0.174 63.253 63.100 -0.035 0.000 0.771 163 P CB 0.844 32.540 31.700 -0.006 0.000 0.858 164 K N 1.250 121.625 120.400 -0.041 0.000 2.354 164 K HA 0.067 4.385 4.320 -0.003 0.000 0.194 164 K C 1.634 178.216 176.600 -0.030 0.000 1.038 164 K CA 0.026 56.292 56.287 -0.035 0.000 1.052 164 K CB -0.039 32.436 32.500 -0.042 0.000 0.861 164 K HN 0.206 nan 8.250 nan 0.000 0.535 165 L N 1.627 122.831 121.223 -0.033 0.000 2.095 165 L HA 0.038 4.376 4.340 -0.003 0.000 0.204 165 L C -1.307 175.551 176.870 -0.021 0.000 1.080 165 L CA 1.239 56.061 54.840 -0.031 0.000 0.759 165 L CB -0.507 41.527 42.059 -0.043 0.000 0.914 165 L HN -0.046 nan 8.230 nan 0.000 0.439 166 P HA -0.137 nan 4.420 nan 0.000 0.216 166 P C 1.395 178.695 177.300 -0.001 0.000 1.150 166 P CA 1.801 64.900 63.100 -0.002 0.000 0.843 166 P CB -0.319 31.388 31.700 0.010 0.000 0.787 167 G N -1.498 107.300 108.800 -0.003 0.000 2.744 167 G HA2 -0.066 3.892 3.960 -0.003 0.000 0.211 167 G HA3 -0.066 3.892 3.960 -0.003 0.000 0.211 167 G C 1.157 176.054 174.900 -0.005 0.000 1.143 167 G CA 0.210 45.309 45.100 -0.003 0.000 0.788 167 G HN 0.254 nan 8.290 nan 0.000 0.534 168 L N -0.471 120.746 121.223 -0.009 0.000 2.609 168 L HA 0.325 4.663 4.340 -0.003 0.000 0.230 168 L C 0.545 177.408 176.870 -0.010 0.000 1.087 168 L CA -0.488 54.345 54.840 -0.011 0.000 0.874 168 L CB 0.042 42.091 42.059 -0.015 0.000 1.114 168 L HN 0.014 nan 8.230 nan 0.000 0.488 169 L N -0.064 121.153 121.223 -0.009 0.000 2.479 169 L HA 0.150 4.488 4.340 -0.003 0.000 0.248 169 L C 0.578 177.446 176.870 -0.004 0.000 1.205 169 L CA -0.005 54.830 54.840 -0.009 0.000 0.817 169 L CB 0.111 42.165 42.059 -0.009 0.000 1.162 169 L HN 0.041 nan 8.230 nan 0.000 0.486 170 M N 1.698 121.296 119.600 -0.004 0.000 2.290 170 M HA -0.027 4.451 4.480 -0.003 0.000 0.356 170 M C -0.400 175.902 176.300 0.003 0.000 1.448 170 M CA 0.763 56.062 55.300 -0.001 0.000 0.993 170 M CB -0.032 32.568 32.600 -0.000 0.000 1.934 170 M HN 0.603 nan 8.290 nan 0.000 0.461 171 Q N 3.296 123.099 119.800 0.004 0.000 2.413 171 Q HA 0.844 5.183 4.340 -0.003 0.000 0.276 171 Q C -0.933 175.071 176.000 0.008 0.000 1.099 171 Q CA -0.593 55.214 55.803 0.006 0.000 0.814 171 Q CB 2.676 31.417 28.738 0.005 0.000 1.379 171 Q HN 0.970 nan 8.270 nan 0.000 0.436 172 G N 0.000 108.806 108.800 0.010 0.000 5.446 172 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 172 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 172 G CA 0.000 45.106 45.100 0.010 0.000 0.502 172 G HN 0.000 nan 8.290 nan 0.000 0.925