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 1mji_1_A DATA FIRST_RESID 3 DATA SEQUENCE LDVALKRKYY EEVRPELIRR FGYQNVWEVP RLEKVVINQG LGEAKEDARI DATA SEQUENCE LEKAAQELAL ITGQKPAVTR AKKSISNFKL RKGMPIGLRV TLRRDRXWIF DATA SEQUENCE LEKLLNVALP RIRDFRGLNP NSFDGRGNYN LGLREQLIFP EITYDMVDAL DATA SEQUENCE RGXDIAVVTT AETDEEARAL LELLGFPFRK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.877 176.870 0.011 0.000 1.165 3 L CA 0.000 54.855 54.840 0.025 0.000 0.813 3 L CB 0.000 42.082 42.059 0.038 0.000 0.961 4 D N 1.637 122.042 120.400 0.008 0.000 2.435 4 D HA 0.375 5.015 4.640 -0.001 0.000 0.230 4 D C -0.114 176.185 176.300 -0.001 0.000 1.215 4 D CA 0.149 54.148 54.000 -0.002 0.000 0.947 4 D CB 0.814 41.614 40.800 0.001 0.000 1.048 4 D HN 0.127 nan 8.370 nan 0.000 0.512 5 V N 3.670 123.569 119.914 -0.024 0.000 2.439 5 V HA 0.427 4.546 4.120 -0.001 0.000 0.282 5 V C 1.569 177.642 176.094 -0.035 0.000 1.039 5 V CA -0.347 61.946 62.300 -0.013 0.000 0.913 5 V CB 1.073 32.891 31.823 -0.009 0.000 0.983 5 V HN 0.640 nan 8.190 nan 0.000 0.460 6 A N 4.081 126.905 122.820 0.006 0.000 1.865 6 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 6 A C 1.865 179.452 177.584 0.004 0.000 1.191 6 A CA 2.014 54.055 52.037 0.007 0.000 0.623 6 A CB -0.517 18.496 19.000 0.021 0.000 0.826 6 A HN 0.765 nan 8.150 nan 0.000 0.444 7 L N -0.373 120.881 121.223 0.052 0.000 2.156 7 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 7 L C 2.289 179.104 176.870 -0.092 0.000 1.095 7 L CA 2.225 57.135 54.840 0.117 0.000 0.770 7 L CB -0.409 41.845 42.059 0.325 0.000 0.914 7 L HN 0.457 nan 8.230 nan 0.000 0.439 8 K N -0.435 119.702 120.400 -0.438 0.000 2.001 8 K HA -0.227 4.092 4.320 -0.001 0.000 0.208 8 K C 2.386 178.712 176.600 -0.457 0.000 1.048 8 K CA 1.396 57.004 56.287 -1.132 0.000 0.932 8 K CB -0.161 31.657 32.500 -1.138 0.000 0.715 8 K HN 0.224 nan 8.250 nan 0.000 0.437 9 R N 1.175 121.557 120.500 -0.196 0.000 2.103 9 R HA -0.184 4.156 4.340 -0.001 0.000 0.242 9 R C 2.316 178.606 176.300 -0.016 0.000 1.142 9 R CA 2.007 58.083 56.100 -0.041 0.000 0.960 9 R CB -0.114 30.172 30.300 -0.023 0.000 0.858 9 R HN 0.111 nan 8.270 nan 0.000 0.439 10 K N -0.688 119.696 120.400 -0.027 0.000 2.148 10 K HA -0.215 4.105 4.320 -0.001 0.000 0.204 10 K C 1.934 178.540 176.600 0.009 0.000 1.050 10 K CA 1.448 57.743 56.287 0.014 0.000 0.942 10 K CB -0.227 32.305 32.500 0.053 0.000 0.724 10 K HN 0.271 nan 8.250 nan 0.000 0.446 11 Y N 0.085 120.287 120.300 -0.164 0.000 2.089 11 Y HA -0.301 4.249 4.550 -0.001 0.000 0.282 11 Y C 1.678 177.463 175.900 -0.193 0.000 1.139 11 Y CA 1.838 59.819 58.100 -0.199 0.000 1.123 11 Y CB -0.297 37.943 38.460 -0.367 0.000 0.980 11 Y HN 0.042 nan 8.280 nan 0.000 0.493 12 Y N 0.315 120.548 120.300 -0.112 0.000 2.293 12 Y HA -0.125 4.425 4.550 -0.001 0.000 0.291 12 Y C 2.385 178.198 175.900 -0.146 0.000 1.137 12 Y CA 1.546 59.543 58.100 -0.171 0.000 1.202 12 Y CB -0.607 37.840 38.460 -0.021 0.000 0.990 12 Y HN 0.193 nan 8.280 nan 0.000 0.537 13 E N -0.144 120.081 120.200 0.043 0.000 2.033 13 E HA -0.093 4.257 4.350 -0.001 0.000 0.189 13 E C 1.783 178.373 176.600 -0.016 0.000 0.979 13 E CA 1.574 57.984 56.400 0.017 0.000 0.802 13 E CB 0.078 29.791 29.700 0.022 0.000 0.763 13 E HN 0.539 nan 8.360 nan 0.000 0.449 14 E N -1.002 119.178 120.200 -0.032 0.000 2.182 14 E HA 0.050 4.399 4.350 -0.001 0.000 0.195 14 E C 2.075 178.645 176.600 -0.051 0.000 0.933 14 E CA 0.462 56.848 56.400 -0.024 0.000 0.940 14 E CB 0.038 29.742 29.700 0.007 0.000 0.945 14 E HN -0.061 nan 8.360 nan 0.000 0.477 15 V N 2.073 121.947 119.914 -0.066 0.000 2.324 15 V HA -0.297 3.823 4.120 -0.001 0.000 0.250 15 V C 2.455 178.438 176.094 -0.185 0.000 1.060 15 V CA 2.107 64.366 62.300 -0.069 0.000 1.042 15 V CB -0.517 31.323 31.823 0.029 0.000 0.650 15 V HN 0.198 nan 8.190 nan 0.000 0.450 16 R N 0.274 120.515 120.500 -0.432 0.000 2.066 16 R HA -0.087 4.253 4.340 -0.001 0.000 0.232 16 R C 0.065 176.289 176.300 -0.126 0.000 1.131 16 R CA 1.701 57.554 56.100 -0.411 0.000 0.955 16 R CB -1.180 28.787 30.300 -0.555 0.000 0.851 16 R HN 0.503 nan 8.270 nan 0.000 0.432 17 P HA -0.163 nan 4.420 nan 0.000 0.218 17 P C 0.659 177.968 177.300 0.016 0.000 1.149 17 P CA 1.388 64.478 63.100 -0.015 0.000 0.817 17 P CB 0.055 31.746 31.700 -0.015 0.000 0.785 18 E N 0.121 120.330 120.200 0.015 0.000 2.216 18 E HA -0.054 4.295 4.350 -0.001 0.000 0.192 18 E C 2.124 178.782 176.600 0.097 0.000 0.988 18 E CA 0.496 56.919 56.400 0.038 0.000 0.834 18 E CB -0.856 28.862 29.700 0.030 0.000 0.772 18 E HN 0.132 nan 8.360 nan 0.000 0.479 19 L N 0.393 121.708 121.223 0.153 0.000 2.156 19 L HA -0.001 4.339 4.340 -0.001 0.000 0.208 19 L C 2.126 179.280 176.870 0.474 0.000 1.095 19 L CA 0.705 55.756 54.840 0.352 0.000 0.770 19 L CB -0.200 42.030 42.059 0.285 0.000 0.914 19 L HN 0.259 nan 8.230 nan 0.000 0.439 20 I N -0.710 120.046 120.570 0.309 0.000 3.334 20 I HA -0.184 3.985 4.170 -0.001 0.000 0.282 20 I C 2.321 178.523 176.117 0.141 0.000 1.313 20 I CA 0.661 62.147 61.300 0.309 0.000 1.396 20 I CB -0.144 37.957 38.000 0.170 0.000 1.054 20 I HN 0.220 nan 8.210 nan 0.000 0.495 21 R N 0.335 120.889 120.500 0.089 0.000 2.084 21 R HA 0.161 4.501 4.340 -0.001 0.000 0.209 21 R C 2.381 178.627 176.300 -0.091 0.000 1.173 21 R CA 0.318 56.416 56.100 -0.005 0.000 1.053 21 R CB -0.059 30.234 30.300 -0.013 0.000 0.948 21 R HN 0.052 nan 8.270 nan 0.000 0.460 22 R N -0.402 120.015 120.500 -0.139 0.000 2.103 22 R HA -0.139 4.201 4.340 -0.001 0.000 0.242 22 R C 1.240 177.114 176.300 -0.711 0.000 1.142 22 R CA 1.748 57.575 56.100 -0.456 0.000 0.960 22 R CB -0.165 29.750 30.300 -0.640 0.000 0.858 22 R HN 0.220 nan 8.270 nan 0.000 0.439 23 F N -1.198 118.666 119.950 -0.143 0.000 2.706 23 F HA 0.325 4.852 4.527 -0.000 0.000 0.308 23 F C 1.033 176.563 175.800 -0.449 0.000 1.095 23 F CA 0.078 57.870 58.000 -0.346 0.000 1.244 23 F CB 0.402 39.062 39.000 -0.566 0.000 1.063 23 F HN 0.054 nan 8.300 nan 0.000 0.582 24 G N 1.499 110.216 108.800 -0.138 0.000 2.274 24 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.251 24 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.251 24 G C -0.659 174.143 174.900 -0.162 0.000 0.836 24 G CA -0.331 44.710 45.100 -0.099 0.000 1.246 24 G HN 0.329 nan 8.290 nan 0.000 0.355 25 Y N 0.883 121.197 120.300 0.023 0.000 2.304 25 Y HA 0.270 4.819 4.550 -0.001 0.000 0.328 25 Y C 1.859 177.707 175.900 -0.087 0.000 1.123 25 Y CA -0.559 57.523 58.100 -0.029 0.000 1.218 25 Y CB 0.924 39.361 38.460 -0.038 0.000 1.207 25 Y HN 0.417 nan 8.280 nan 0.000 0.495 26 Q N 1.904 121.709 119.800 0.008 0.000 1.975 26 Q HA -0.146 4.194 4.340 -0.001 0.000 0.205 26 Q C -0.305 175.583 176.000 -0.187 0.000 0.990 26 Q CA 1.433 57.183 55.803 -0.089 0.000 0.845 26 Q CB -0.297 28.374 28.738 -0.112 0.000 0.913 26 Q HN 0.736 nan 8.270 nan 0.000 0.420 27 N N -0.825 117.644 118.700 -0.385 0.000 2.384 27 N HA 0.155 4.895 4.740 -0.001 0.000 0.301 27 N C 0.789 176.025 175.510 -0.457 0.000 1.133 27 N CA -0.079 52.568 53.050 -0.672 0.000 0.853 27 N CB 1.848 39.268 38.487 -1.778 0.000 1.241 27 N HN -0.084 nan 8.380 nan 0.000 0.502 28 V N -1.462 118.321 119.914 -0.219 0.000 2.828 28 V HA -0.136 3.984 4.120 -0.001 0.000 0.260 28 V C 1.063 177.209 176.094 0.087 0.000 1.101 28 V CA 1.221 63.518 62.300 -0.004 0.000 1.123 28 V CB -1.092 30.801 31.823 0.116 0.000 0.704 28 V HN 0.954 nan 8.190 nan 0.000 0.493 29 W N 1.105 122.433 121.300 0.046 0.000 3.180 29 W HA 0.360 5.021 4.660 0.002 0.000 0.254 29 W C 1.498 178.020 176.519 0.005 0.000 1.318 29 W CA 0.331 57.699 57.345 0.038 0.000 1.608 29 W CB -0.614 28.872 29.460 0.043 0.000 1.124 29 W HN 0.247 nan 8.180 nan 0.000 0.694 30 E N 0.761 120.894 120.200 -0.111 0.000 2.472 30 E HA 0.053 4.403 4.350 -0.001 0.000 0.196 30 E C 0.145 176.516 176.600 -0.382 0.000 1.033 30 E CA -0.107 56.232 56.400 -0.102 0.000 0.886 30 E CB 0.513 30.181 29.700 -0.052 0.000 0.944 30 E HN 0.014 nan 8.360 nan 0.000 0.492 31 V N 3.886 123.518 119.914 -0.470 0.000 2.521 31 V HA 0.062 4.182 4.120 -0.001 0.000 0.286 31 V C -2.110 173.790 176.094 -0.324 0.000 1.034 31 V CA -1.465 60.382 62.300 -0.756 0.000 1.045 31 V CB 0.161 31.778 31.823 -0.343 0.000 0.974 31 V HN -0.009 nan 8.190 nan 0.000 0.480 32 P HA 0.146 nan 4.420 nan 0.000 0.264 32 P C -0.208 177.116 177.300 0.039 0.000 1.179 32 P CA 0.426 63.461 63.100 -0.108 0.000 0.763 32 P CB 0.491 32.124 31.700 -0.110 0.000 0.806 33 R N 1.275 121.767 120.500 -0.014 0.000 2.905 33 R HA 0.583 4.923 4.340 -0.001 0.000 0.260 33 R C -1.001 175.209 176.300 -0.151 0.000 1.086 33 R CA -1.252 54.776 56.100 -0.119 0.000 0.978 33 R CB 0.806 31.055 30.300 -0.084 0.000 1.215 33 R HN 0.236 nan 8.270 nan 0.000 0.480 34 L N 1.578 122.643 121.223 -0.263 0.000 2.326 34 L HA 0.179 4.519 4.340 -0.001 0.000 0.278 34 L C 1.124 177.862 176.870 -0.220 0.000 1.092 34 L CA 0.732 55.406 54.840 -0.276 0.000 0.810 34 L CB 1.143 42.881 42.059 -0.535 0.000 1.153 34 L HN 0.769 nan 8.230 nan 0.000 0.439 35 E N 3.250 123.356 120.200 -0.157 0.000 2.134 35 E HA 0.109 4.459 4.350 -0.001 0.000 0.194 35 E C -0.342 176.183 176.600 -0.126 0.000 0.937 35 E CA 0.338 56.672 56.400 -0.110 0.000 0.874 35 E CB 0.643 30.305 29.700 -0.065 0.000 0.853 35 E HN 0.674 nan 8.360 nan 0.000 0.471 36 K N -1.118 119.208 120.400 -0.124 0.000 2.578 36 K HA 0.519 4.839 4.320 -0.001 0.000 0.287 36 K C -1.530 175.006 176.600 -0.107 0.000 1.010 36 K CA -0.925 55.290 56.287 -0.120 0.000 0.889 36 K CB 2.191 34.638 32.500 -0.088 0.000 1.514 36 K HN -0.099 nan 8.250 nan 0.000 0.424 37 V N 1.560 121.409 119.914 -0.109 0.000 2.524 37 V HA 0.306 4.426 4.120 -0.001 0.000 0.297 37 V C -1.150 174.865 176.094 -0.131 0.000 1.035 37 V CA -0.794 61.455 62.300 -0.085 0.000 0.867 37 V CB 1.803 33.597 31.823 -0.049 0.000 1.004 37 V HN 0.586 nan 8.190 nan 0.000 0.426 38 V N 6.648 126.498 119.914 -0.106 0.000 2.350 38 V HA 0.501 4.621 4.120 -0.001 0.000 0.276 38 V C -0.049 175.961 176.094 -0.139 0.000 1.028 38 V CA -0.347 61.880 62.300 -0.122 0.000 0.860 38 V CB 1.491 33.262 31.823 -0.087 0.000 0.990 38 V HN 0.668 nan 8.190 nan 0.000 0.453 39 I N 5.316 125.769 120.570 -0.195 0.000 2.339 39 I HA 0.391 4.560 4.170 -0.001 0.000 0.290 39 I C 0.130 176.158 176.117 -0.147 0.000 0.994 39 I CA -0.088 61.089 61.300 -0.205 0.000 1.191 39 I CB 1.103 38.893 38.000 -0.351 0.000 1.343 39 I HN 0.616 nan 8.210 nan 0.000 0.458 40 N N 6.376 125.014 118.700 -0.104 0.000 2.483 40 N HA 0.159 4.899 4.740 -0.001 0.000 0.267 40 N C -1.072 174.409 175.510 -0.048 0.000 0.998 40 N CA -0.512 52.495 53.050 -0.070 0.000 0.918 40 N CB 1.681 40.135 38.487 -0.054 0.000 1.215 40 N HN 0.475 nan 8.380 nan 0.000 0.500 41 Q N 3.226 123.008 119.800 -0.030 0.000 2.465 41 Q HA 0.440 4.780 4.340 -0.001 0.000 0.237 41 Q C -0.308 175.707 176.000 0.025 0.000 1.051 41 Q CA -0.626 55.188 55.803 0.018 0.000 0.874 41 Q CB 0.605 29.388 28.738 0.074 0.000 1.207 41 Q HN 0.668 nan 8.270 nan 0.000 0.508 42 G N 2.512 111.323 108.800 0.019 0.000 2.537 42 G HA2 0.350 4.310 3.960 -0.001 0.000 0.273 42 G HA3 0.350 4.310 3.960 -0.001 0.000 0.273 42 G C 0.163 175.077 174.900 0.023 0.000 1.189 42 G CA -0.528 44.581 45.100 0.015 0.000 0.881 42 G HN 0.720 nan 8.290 nan 0.000 0.535 43 L N 0.718 121.950 121.223 0.016 0.000 2.470 43 L HA 0.210 4.549 4.340 -0.001 0.000 0.219 43 L C 2.360 179.238 176.870 0.013 0.000 1.071 43 L CA 0.575 55.424 54.840 0.016 0.000 0.850 43 L CB -0.080 41.986 42.059 0.012 0.000 1.040 43 L HN 0.864 nan 8.230 nan 0.000 0.475 44 G N 1.572 110.378 108.800 0.010 0.000 2.200 44 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.268 44 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.268 44 G C 0.647 175.552 174.900 0.008 0.000 0.986 44 G CA 0.909 46.014 45.100 0.009 0.000 0.677 44 G HN 0.785 nan 8.290 nan 0.000 0.532 45 E N -3.190 117.015 120.200 0.009 0.000 3.146 45 E HA -0.358 3.992 4.350 -0.001 0.000 0.277 45 E C 1.354 177.960 176.600 0.010 0.000 1.003 45 E CA 1.712 58.118 56.400 0.010 0.000 0.861 45 E CB -1.862 27.844 29.700 0.011 0.000 1.436 45 E HN 1.821 nan 8.360 nan 0.000 0.455 46 A N 0.470 123.295 122.820 0.010 0.000 2.067 46 A HA 0.062 4.382 4.320 -0.001 0.000 0.217 46 A C 1.133 178.722 177.584 0.009 0.000 1.156 46 A CA 1.373 53.415 52.037 0.009 0.000 0.683 46 A CB 0.166 19.171 19.000 0.009 0.000 0.808 46 A HN 0.261 nan 8.150 nan 0.000 0.455 47 K N -0.555 119.850 120.400 0.009 0.000 2.501 47 K HA 0.349 4.668 4.320 -0.001 0.000 0.252 47 K C -0.647 175.958 176.600 0.007 0.000 0.934 47 K CA -0.395 55.896 56.287 0.008 0.000 0.797 47 K CB 1.309 33.812 32.500 0.005 0.000 1.270 47 K HN 0.044 nan 8.250 nan 0.000 0.431 48 E N 0.841 121.045 120.200 0.007 0.000 2.539 48 E HA -0.012 4.338 4.350 -0.001 0.000 0.215 48 E C -0.413 176.190 176.600 0.004 0.000 0.965 48 E CA -0.065 56.339 56.400 0.007 0.000 1.019 48 E CB 0.286 29.992 29.700 0.010 0.000 1.059 48 E HN 0.586 nan 8.360 nan 0.000 0.496 49 D N 1.314 121.715 120.400 0.002 0.000 2.629 49 D HA -0.073 4.567 4.640 -0.001 0.000 0.228 49 D C 1.066 177.364 176.300 -0.002 0.000 1.127 49 D CA 0.496 54.496 54.000 -0.001 0.000 0.855 49 D CB 1.053 41.851 40.800 -0.003 0.000 1.180 49 D HN 0.071 nan 8.370 nan 0.000 0.484 50 A N 5.141 127.959 122.820 -0.003 0.000 2.014 50 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 50 A C 2.023 179.603 177.584 -0.007 0.000 1.163 50 A CA 0.864 52.898 52.037 -0.004 0.000 0.652 50 A CB -0.092 18.905 19.000 -0.004 0.000 0.808 50 A HN 0.681 nan 8.150 nan 0.000 0.449 51 R N -0.348 120.147 120.500 -0.008 0.000 2.316 51 R HA 0.057 4.397 4.340 -0.001 0.000 0.202 51 R C 1.248 177.538 176.300 -0.016 0.000 1.029 51 R CA 0.388 56.481 56.100 -0.012 0.000 1.018 51 R CB -0.152 30.140 30.300 -0.013 0.000 0.888 51 R HN 0.433 nan 8.270 nan 0.000 0.471 52 I N 0.665 121.227 120.570 -0.013 0.000 2.235 52 I HA -0.206 3.964 4.170 -0.001 0.000 0.241 52 I C 2.321 178.430 176.117 -0.013 0.000 1.085 52 I CA 1.019 62.309 61.300 -0.016 0.000 1.378 52 I CB -0.933 37.062 38.000 -0.009 0.000 1.076 52 I HN 0.214 nan 8.210 nan 0.000 0.415 53 L N 0.705 121.924 121.223 -0.006 0.000 2.042 53 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 53 L C 2.487 179.354 176.870 -0.004 0.000 1.076 53 L CA 1.788 56.628 54.840 -0.001 0.000 0.749 53 L CB -0.139 41.920 42.059 -0.001 0.000 0.893 53 L HN 0.199 nan 8.230 nan 0.000 0.432 54 E N 0.026 120.220 120.200 -0.009 0.000 2.208 54 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 54 E C 1.964 178.553 176.600 -0.018 0.000 0.988 54 E CA 0.998 57.392 56.400 -0.011 0.000 0.828 54 E CB 0.086 29.780 29.700 -0.011 0.000 0.763 54 E HN 0.215 nan 8.360 nan 0.000 0.478 55 K N 0.140 120.522 120.400 -0.029 0.000 2.062 55 K HA 0.101 4.421 4.320 -0.001 0.000 0.205 55 K C 1.796 178.356 176.600 -0.067 0.000 1.051 55 K CA 1.427 57.684 56.287 -0.050 0.000 0.941 55 K CB -0.610 31.853 32.500 -0.062 0.000 0.719 55 K HN 0.107 nan 8.250 nan 0.000 0.440 56 A N 0.740 123.529 122.820 -0.052 0.000 1.873 56 A HA 0.037 4.357 4.320 -0.001 0.000 0.215 56 A C 2.400 180.012 177.584 0.046 0.000 1.186 56 A CA 1.916 53.939 52.037 -0.022 0.000 0.616 56 A CB -1.182 17.835 19.000 0.029 0.000 0.823 56 A HN 0.401 nan 8.150 nan 0.000 0.442 57 A N -0.747 122.088 122.820 0.025 0.000 1.948 57 A HA -0.266 4.054 4.320 -0.001 0.000 0.220 57 A C 2.113 179.709 177.584 0.020 0.000 1.177 57 A CA 1.912 53.962 52.037 0.022 0.000 0.636 57 A CB -0.538 18.465 19.000 0.005 0.000 0.815 57 A HN 0.679 nan 8.150 nan 0.000 0.449 58 Q N -1.131 118.674 119.800 0.008 0.000 2.212 58 Q HA -0.073 4.267 4.340 -0.001 0.000 0.199 58 Q C 1.875 177.885 176.000 0.017 0.000 0.950 58 Q CA 1.141 56.947 55.803 0.005 0.000 0.863 58 Q CB 0.011 28.744 28.738 -0.007 0.000 0.944 58 Q HN 0.782 nan 8.270 nan 0.000 0.465 59 E N 0.398 120.613 120.200 0.024 0.000 2.112 59 E HA -0.128 4.222 4.350 -0.001 0.000 0.190 59 E C 1.823 178.537 176.600 0.191 0.000 0.979 59 E CA 0.411 56.848 56.400 0.062 0.000 0.814 59 E CB 0.062 29.713 29.700 -0.082 0.000 0.762 59 E HN 0.136 nan 8.360 nan 0.000 0.460 60 L N 1.033 122.408 121.223 0.254 0.000 2.131 60 L HA -0.086 4.253 4.340 -0.001 0.000 0.210 60 L C 2.157 179.018 176.870 -0.015 0.000 1.092 60 L CA 1.496 56.424 54.840 0.147 0.000 0.759 60 L CB -0.273 41.859 42.059 0.121 0.000 0.903 60 L HN 0.024 nan 8.230 nan 0.000 0.435 61 A N -1.139 121.681 122.820 0.001 0.000 1.970 61 A HA -0.035 4.285 4.320 -0.001 0.000 0.216 61 A C 2.166 179.732 177.584 -0.031 0.000 1.170 61 A CA 1.312 53.332 52.037 -0.028 0.000 0.645 61 A CB -0.523 18.468 19.000 -0.015 0.000 0.816 61 A HN 0.457 nan 8.150 nan 0.000 0.447 62 L N -0.097 121.117 121.223 -0.015 0.000 2.095 62 L HA -0.062 4.278 4.340 -0.001 0.000 0.204 62 L C 2.522 179.358 176.870 -0.057 0.000 1.080 62 L CA 1.381 56.212 54.840 -0.015 0.000 0.759 62 L CB -0.567 41.498 42.059 0.010 0.000 0.914 62 L HN 0.612 nan 8.230 nan 0.000 0.439 63 I N -2.478 118.013 120.570 -0.131 0.000 2.676 63 I HA -0.138 4.031 4.170 -0.001 0.000 0.259 63 I C 2.228 178.212 176.117 -0.222 0.000 1.194 63 I CA 1.593 62.667 61.300 -0.376 0.000 1.473 63 I CB -0.612 36.917 38.000 -0.785 0.000 1.096 63 I HN 0.253 nan 8.210 nan 0.000 0.443 64 T N -2.627 111.842 114.554 -0.143 0.000 3.023 64 T HA 0.384 4.734 4.350 -0.001 0.000 0.249 64 T C 1.614 176.281 174.700 -0.054 0.000 1.050 64 T CA 0.467 62.495 62.100 -0.121 0.000 1.088 64 T CB 0.186 68.886 68.868 -0.281 0.000 0.946 64 T HN 0.662 nan 8.240 nan 0.000 0.480 65 G N 1.066 109.839 108.800 -0.045 0.000 2.198 65 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.257 65 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.257 65 G C -0.332 174.550 174.900 -0.029 0.000 1.042 65 G CA 0.369 45.459 45.100 -0.018 0.000 0.791 65 G HN 0.898 nan 8.290 nan 0.000 0.502 66 Q N -1.184 118.584 119.800 -0.052 0.000 2.418 66 Q HA 0.503 4.842 4.340 -0.001 0.000 0.282 66 Q C -0.464 175.504 176.000 -0.053 0.000 1.044 66 Q CA -1.024 54.747 55.803 -0.054 0.000 0.813 66 Q CB 1.348 30.040 28.738 -0.077 0.000 1.428 66 Q HN 0.211 nan 8.270 nan 0.000 0.402 67 K N 2.983 123.358 120.400 -0.042 0.000 2.383 67 K HA 0.299 4.619 4.320 -0.001 0.000 0.286 67 K C -2.370 174.203 176.600 -0.044 0.000 1.051 67 K CA -1.287 54.978 56.287 -0.036 0.000 0.974 67 K CB 0.567 33.050 32.500 -0.027 0.000 0.968 67 K HN 0.282 nan 8.250 nan 0.000 0.475 68 P HA 0.120 nan 4.420 nan 0.000 0.278 68 P C -1.501 175.778 177.300 -0.034 0.000 1.238 68 P CA -0.436 62.636 63.100 -0.045 0.000 0.794 68 P CB 1.441 33.120 31.700 -0.035 0.000 0.955 69 A N 2.372 125.170 122.820 -0.038 0.000 2.305 69 A HA 0.459 4.779 4.320 -0.001 0.000 0.322 69 A C -0.416 177.153 177.584 -0.024 0.000 1.187 69 A CA -0.622 51.397 52.037 -0.029 0.000 0.825 69 A CB 0.535 19.515 19.000 -0.032 0.000 1.164 69 A HN 0.366 nan 8.150 nan 0.000 0.498 70 V N 2.733 122.636 119.914 -0.018 0.000 2.408 70 V HA 0.269 4.389 4.120 -0.001 0.000 0.267 70 V C 1.086 177.172 176.094 -0.014 0.000 1.047 70 V CA 0.104 62.396 62.300 -0.013 0.000 0.937 70 V CB 0.951 32.768 31.823 -0.010 0.000 0.999 70 V HN 1.007 nan 8.190 nan 0.000 0.472 71 T N 6.936 121.482 114.554 -0.014 0.000 2.904 71 T HA 0.523 4.873 4.350 -0.001 0.000 0.290 71 T C -0.065 174.629 174.700 -0.009 0.000 1.018 71 T CA -0.354 61.738 62.100 -0.014 0.000 1.075 71 T CB 0.418 69.277 68.868 -0.016 0.000 0.986 71 T HN 0.736 nan 8.240 nan 0.000 0.523 72 R N 1.325 121.820 120.500 -0.008 0.000 2.808 72 R HA 0.655 4.995 4.340 -0.001 0.000 0.272 72 R C -0.793 175.505 176.300 -0.004 0.000 0.995 72 R CA -1.110 54.987 56.100 -0.006 0.000 0.917 72 R CB 1.787 32.084 30.300 -0.005 0.000 1.217 72 R HN 0.747 nan 8.270 nan 0.000 0.471 73 A N 2.288 125.107 122.820 -0.002 0.000 2.451 73 A HA 0.094 4.413 4.320 -0.001 0.000 0.266 73 A C 0.771 178.355 177.584 -0.001 0.000 1.119 73 A CA -0.022 52.014 52.037 -0.001 0.000 0.786 73 A CB 0.411 19.413 19.000 0.002 0.000 1.061 73 A HN 0.741 nan 8.150 nan 0.000 0.503 74 K N 3.299 123.698 120.400 -0.002 0.000 2.088 74 K HA 0.043 4.363 4.320 -0.001 0.000 0.201 74 K C 0.417 177.017 176.600 -0.000 0.000 1.054 74 K CA 1.327 57.613 56.287 -0.002 0.000 1.025 74 K CB -0.335 32.163 32.500 -0.003 0.000 1.258 74 K HN 0.625 nan 8.250 nan 0.000 0.456 75 K N 0.989 121.390 120.400 0.000 0.000 2.276 75 K HA 0.143 4.462 4.320 -0.001 0.000 0.259 75 K C 0.003 176.606 176.600 0.004 0.000 1.001 75 K CA -0.233 56.055 56.287 0.002 0.000 0.927 75 K CB 0.833 33.334 32.500 0.002 0.000 0.969 75 K HN 0.332 nan 8.250 nan 0.000 0.490 76 S N 0.964 116.667 115.700 0.006 0.000 2.600 76 S HA 0.246 4.715 4.470 -0.001 0.000 0.265 76 S C 0.305 174.912 174.600 0.011 0.000 1.325 76 S CA -0.554 57.652 58.200 0.009 0.000 1.002 76 S CB 0.525 63.731 63.200 0.010 0.000 0.921 76 S HN 0.496 nan 8.310 nan 0.000 0.554 77 I N -0.238 120.342 120.570 0.016 0.000 3.580 77 I HA 0.389 4.559 4.170 -0.001 0.000 0.296 77 I C -0.028 176.106 176.117 0.028 0.000 1.146 77 I CA -0.883 60.428 61.300 0.018 0.000 1.051 77 I CB 1.796 39.805 38.000 0.015 0.000 1.364 77 I HN 0.601 nan 8.210 nan 0.000 0.482 78 S N 2.370 118.088 115.700 0.030 0.000 3.545 78 S HA -0.128 4.342 4.470 -0.001 0.000 0.421 78 S C -0.104 174.541 174.600 0.075 0.000 1.160 78 S CA 0.298 58.526 58.200 0.047 0.000 1.002 78 S CB -0.758 62.464 63.200 0.036 0.000 0.703 78 S HN 0.489 nan 8.310 nan 0.000 0.505 79 N N 5.219 123.970 118.700 0.084 0.000 3.105 79 N HA 0.187 4.927 4.740 -0.001 0.000 0.256 79 N C -0.110 175.488 175.510 0.145 0.000 1.174 79 N CA -0.130 52.972 53.050 0.086 0.000 1.030 79 N CB 0.494 39.010 38.487 0.048 0.000 1.305 79 N HN 0.673 nan 8.380 nan 0.000 0.509 80 F N 1.741 121.690 119.950 -0.001 0.000 2.453 80 F HA 0.218 4.745 4.527 -0.001 0.000 0.284 80 F C 1.687 177.486 175.800 -0.001 0.000 1.065 80 F CA 0.992 58.992 58.000 -0.001 0.000 1.411 80 F CB 0.599 39.599 39.000 -0.001 0.000 1.131 80 F HN 0.255 nan 8.300 nan 0.000 0.582 81 K N -1.323 119.077 120.400 -0.001 0.000 1.787 81 K HA 0.049 4.369 4.320 -0.001 0.000 0.147 81 K C -0.877 175.732 176.600 0.014 0.000 2.588 81 K CA 0.666 56.900 56.287 -0.089 0.000 1.184 81 K CB -0.937 31.405 32.500 -0.263 0.000 2.861 81 K HN 0.018 nan 8.250 nan 0.000 0.341 82 L N 1.267 122.545 121.223 0.091 0.000 2.360 82 L HA 0.652 4.992 4.340 -0.001 0.000 0.265 82 L C 0.167 177.101 176.870 0.107 0.000 1.066 82 L CA -0.658 54.235 54.840 0.088 0.000 0.929 82 L CB 1.438 43.552 42.059 0.092 0.000 1.306 82 L HN 0.205 nan 8.230 nan 0.000 0.434 83 R N 2.975 123.521 120.500 0.078 0.000 4.019 83 R HA 0.288 4.627 4.340 -0.001 0.000 0.140 83 R C -0.448 175.875 176.300 0.038 0.000 1.486 83 R CA 0.686 56.825 56.100 0.065 0.000 1.119 83 R CB 0.248 30.595 30.300 0.078 0.000 1.357 83 R HN 0.642 nan 8.270 nan 0.000 0.449 84 K N 0.194 120.613 120.400 0.032 0.000 2.240 84 K HA 0.612 4.931 4.320 -0.001 0.000 0.271 84 K C 0.537 177.146 176.600 0.016 0.000 1.018 84 K CA -0.211 56.088 56.287 0.020 0.000 0.874 84 K CB 1.578 34.089 32.500 0.017 0.000 1.098 84 K HN 0.241 nan 8.250 nan 0.000 0.458 85 G N 1.838 110.645 108.800 0.012 0.000 2.751 85 G HA2 0.171 4.131 3.960 -0.001 0.000 0.187 85 G HA3 0.171 4.131 3.960 -0.001 0.000 0.187 85 G C 0.360 175.263 174.900 0.006 0.000 1.733 85 G CA 0.783 45.888 45.100 0.009 0.000 0.898 85 G HN 0.657 nan 8.290 nan 0.000 0.408 86 M N -1.307 118.295 119.600 0.003 0.000 1.538 86 M HA 0.268 4.747 4.480 -0.001 0.000 0.174 86 M C -2.459 173.841 176.300 -0.000 0.000 1.189 86 M CA -0.018 55.283 55.300 0.001 0.000 0.763 86 M CB 0.482 33.082 32.600 -0.000 0.000 1.633 86 M HN 0.190 nan 8.290 nan 0.000 0.618 87 P HA 0.323 nan 4.420 nan 0.000 0.287 87 P C 0.153 177.453 177.300 0.001 0.000 1.294 87 P CA 0.263 63.362 63.100 -0.001 0.000 0.776 87 P CB 0.175 31.875 31.700 -0.001 0.000 0.889 88 I N 0.404 120.973 120.570 -0.001 0.000 4.082 88 I HA 0.559 4.728 4.170 -0.001 0.000 0.337 88 I C 0.425 176.543 176.117 0.001 0.000 1.352 88 I CA -0.343 60.957 61.300 0.001 0.000 1.097 88 I CB 0.368 38.367 38.000 -0.001 0.000 1.048 88 I HN 0.398 nan 8.210 nan 0.000 0.393 89 G N 1.130 109.930 108.800 0.000 0.000 2.320 89 G HA2 0.335 4.294 3.960 -0.001 0.000 0.297 89 G HA3 0.335 4.294 3.960 -0.001 0.000 0.297 89 G C -2.005 172.894 174.900 -0.003 0.000 1.344 89 G CA -0.783 44.318 45.100 0.002 0.000 0.851 89 G HN -0.020 nan 8.290 nan 0.000 0.567 90 L N 0.109 121.330 121.223 -0.003 0.000 2.333 90 L HA 0.846 5.185 4.340 -0.001 0.000 0.269 90 L C 0.331 177.180 176.870 -0.034 0.000 1.010 90 L CA -0.811 54.021 54.840 -0.013 0.000 0.818 90 L CB 1.786 43.846 42.059 0.000 0.000 1.306 90 L HN 0.889 nan 8.230 nan 0.000 0.430 91 R N 1.520 121.992 120.500 -0.047 0.000 2.548 91 R HA 0.739 5.079 4.340 -0.001 0.000 0.280 91 R C -1.910 174.340 176.300 -0.084 0.000 1.061 91 R CA -0.435 55.625 56.100 -0.067 0.000 0.915 91 R CB 2.191 32.458 30.300 -0.055 0.000 1.210 91 R HN 0.427 nan 8.270 nan 0.000 0.442 92 V N 0.079 119.921 119.914 -0.119 0.000 2.760 92 V HA 0.601 4.721 4.120 -0.001 0.000 0.309 92 V C -0.597 175.407 176.094 -0.151 0.000 1.077 92 V CA -0.806 61.413 62.300 -0.136 0.000 0.910 92 V CB 1.966 33.684 31.823 -0.174 0.000 1.008 92 V HN 0.734 nan 8.190 nan 0.000 0.424 93 T N 5.597 120.076 114.554 -0.125 0.000 2.788 93 T HA 0.622 4.972 4.350 -0.001 0.000 0.296 93 T C -0.304 174.321 174.700 -0.125 0.000 1.009 93 T CA -0.207 61.821 62.100 -0.119 0.000 0.949 93 T CB 0.716 69.534 68.868 -0.084 0.000 0.946 93 T HN 0.581 nan 8.240 nan 0.000 0.453 94 L N 4.721 125.851 121.223 -0.156 0.000 2.265 94 L HA 0.579 4.918 4.340 -0.001 0.000 0.288 94 L C 0.635 177.434 176.870 -0.120 0.000 1.058 94 L CA -0.567 54.187 54.840 -0.143 0.000 0.809 94 L CB 0.662 42.607 42.059 -0.191 0.000 1.179 94 L HN 0.408 nan 8.230 nan 0.000 0.429 95 R N 2.780 123.226 120.500 -0.089 0.000 2.888 95 R HA 0.718 5.058 4.340 -0.001 0.000 0.266 95 R C -0.198 176.073 176.300 -0.048 0.000 1.020 95 R CA -1.038 55.010 56.100 -0.086 0.000 0.963 95 R CB 2.068 32.336 30.300 -0.053 0.000 1.197 95 R HN 0.512 nan 8.270 nan 0.000 0.481 96 R N 0.082 120.562 120.500 -0.033 0.000 3.815 96 R HA -0.298 4.042 4.340 -0.001 0.000 0.470 96 R C 0.613 177.035 176.300 0.203 0.000 0.241 96 R CA 1.468 57.631 56.100 0.106 0.000 1.481 96 R CB -1.108 29.261 30.300 0.115 0.000 0.988 96 R HN 0.773 nan 8.270 nan 0.000 0.570 97 D N 1.034 121.599 120.400 0.276 0.000 2.158 97 D HA -0.100 4.540 4.640 -0.001 0.000 0.197 97 D C 0.948 177.382 176.300 0.223 0.000 0.995 97 D CA 1.310 55.497 54.000 0.311 0.000 0.846 97 D CB 0.005 40.922 40.800 0.196 0.000 0.941 97 D HN 0.160 nan 8.370 nan 0.000 0.456 101 I N 0.449 121.207 120.570 0.315 0.000 2.353 101 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 101 I C 2.186 178.416 176.117 0.189 0.000 1.119 101 I CA 1.504 62.933 61.300 0.216 0.000 1.417 101 I CB -0.409 37.699 38.000 0.180 0.000 1.078 101 I HN -0.019 nan 8.210 nan 0.000 0.421 102 F N 1.655 121.654 119.950 0.081 0.000 2.163 102 F HA -0.117 4.409 4.527 -0.000 0.000 0.297 102 F C 2.150 178.011 175.800 0.102 0.000 1.094 102 F CA 1.528 59.571 58.000 0.072 0.000 1.290 102 F CB -0.163 38.829 39.000 -0.013 0.000 1.017 102 F HN -0.138 nan 8.300 nan 0.000 0.483 103 L N 0.158 121.394 121.223 0.022 0.000 2.141 103 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 103 L C 2.346 179.126 176.870 -0.150 0.000 1.094 103 L CA 1.600 56.380 54.840 -0.099 0.000 0.763 103 L CB -0.626 41.471 42.059 0.064 0.000 0.908 103 L HN 0.207 nan 8.230 nan 0.000 0.437 104 E N 0.653 120.836 120.200 -0.028 0.000 2.152 104 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 104 E C 2.026 178.557 176.600 -0.114 0.000 0.983 104 E CA 1.314 57.695 56.400 -0.031 0.000 0.818 104 E CB 0.142 29.874 29.700 0.054 0.000 0.758 104 E HN 0.283 nan 8.360 nan 0.000 0.467 105 K N -0.291 120.039 120.400 -0.116 0.000 2.137 105 K HA -0.005 4.315 4.320 -0.001 0.000 0.202 105 K C 2.077 178.411 176.600 -0.443 0.000 1.052 105 K CA 0.860 57.053 56.287 -0.157 0.000 0.961 105 K CB -0.161 32.429 32.500 0.151 0.000 0.741 105 K HN 0.125 nan 8.250 nan 0.000 0.452 106 L N 1.106 122.044 121.223 -0.474 0.000 1.976 106 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 106 L C 1.816 178.377 176.870 -0.515 0.000 1.071 106 L CA 1.705 56.191 54.840 -0.590 0.000 0.746 106 L CB -0.435 41.224 42.059 -0.667 0.000 0.890 106 L HN 0.011 nan 8.230 nan 0.000 0.432 107 L N -0.204 120.742 121.223 -0.461 0.000 2.109 107 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 107 L C 2.229 178.898 176.870 -0.335 0.000 1.086 107 L CA 1.811 56.388 54.840 -0.439 0.000 0.760 107 L CB -1.248 40.511 42.059 -0.499 0.000 0.910 107 L HN 0.445 nan 8.230 nan 0.000 0.437 108 N N -1.826 116.708 118.700 -0.277 0.000 2.405 108 N HA -0.029 4.710 4.740 -0.001 0.000 0.175 108 N C 1.577 176.955 175.510 -0.219 0.000 1.051 108 N CA 0.823 53.750 53.050 -0.204 0.000 0.899 108 N CB 0.773 39.180 38.487 -0.133 0.000 1.000 108 N HN 0.263 nan 8.380 nan 0.000 0.451 109 V N -1.137 118.601 119.914 -0.293 0.000 3.137 109 V HA 0.401 4.520 4.120 -0.001 0.000 0.236 109 V C 1.766 177.625 176.094 -0.392 0.000 1.260 109 V CA 0.578 62.704 62.300 -0.290 0.000 1.244 109 V CB -0.032 31.645 31.823 -0.244 0.000 1.016 109 V HN 0.068 nan 8.190 nan 0.000 0.477 110 A N 0.966 123.435 122.820 -0.585 0.000 1.840 110 A HA 0.095 4.415 4.320 -0.001 0.000 0.214 110 A C 2.111 179.395 177.584 -0.501 0.000 1.198 110 A CA 1.994 53.639 52.037 -0.653 0.000 0.608 110 A CB -0.768 17.578 19.000 -1.090 0.000 0.839 110 A HN 0.575 nan 8.150 nan 0.000 0.443 111 L N 0.085 120.973 121.223 -0.558 0.000 2.083 111 L HA -0.103 4.237 4.340 -0.001 0.000 0.209 111 L C -0.296 176.087 176.870 -0.812 0.000 1.083 111 L CA 1.480 55.865 54.840 -0.757 0.000 0.752 111 L CB -1.541 40.014 42.059 -0.840 0.000 0.899 111 L HN 0.344 nan 8.230 nan 0.000 0.433 112 P HA -0.163 nan 4.420 nan 0.000 0.216 112 P C 0.837 178.009 177.300 -0.214 0.000 1.153 112 P CA 1.214 64.129 63.100 -0.308 0.000 0.844 112 P CB -0.142 31.437 31.700 -0.201 0.000 0.787 113 R N 0.124 120.492 120.500 -0.219 0.000 3.441 113 R HA 0.218 4.558 4.340 -0.001 0.000 0.225 113 R C 0.310 176.536 176.300 -0.123 0.000 1.756 113 R CA 0.159 56.171 56.100 -0.147 0.000 1.504 113 R CB -0.939 29.273 30.300 -0.146 0.000 1.183 113 R HN 0.320 nan 8.270 nan 0.000 0.567 114 I N -0.026 120.469 120.570 -0.124 0.000 2.466 114 I HA 0.196 4.366 4.170 -0.001 0.000 0.289 114 I C 1.005 177.143 176.117 0.034 0.000 1.026 114 I CA -0.822 60.445 61.300 -0.055 0.000 1.078 114 I CB 2.029 39.975 38.000 -0.089 0.000 1.249 114 I HN 0.075 nan 8.210 nan 0.000 0.429 115 R N 2.523 123.046 120.500 0.039 0.000 2.075 115 R HA -0.083 4.257 4.340 -0.001 0.000 0.230 115 R C -0.028 176.326 176.300 0.090 0.000 1.140 115 R CA 1.054 57.187 56.100 0.054 0.000 0.928 115 R CB -0.181 30.139 30.300 0.034 0.000 0.834 115 R HN 0.559 nan 8.270 nan 0.000 0.429 116 D N 0.666 121.120 120.400 0.091 0.000 2.662 116 D HA 0.058 4.698 4.640 -0.001 0.000 0.228 116 D C -1.081 175.328 176.300 0.182 0.000 1.093 116 D CA 0.663 54.722 54.000 0.098 0.000 1.075 116 D CB -0.397 40.447 40.800 0.074 0.000 1.122 116 D HN 0.000 nan 8.370 nan 0.000 0.475 117 F N 0.151 120.097 119.950 -0.006 0.000 2.605 117 F HA 0.264 4.790 4.527 -0.001 0.000 0.320 117 F C 0.503 176.301 175.800 -0.004 0.000 1.159 117 F CA -0.718 57.277 58.000 -0.009 0.000 0.999 117 F CB 1.330 40.315 39.000 -0.026 0.000 1.258 117 F HN -0.153 nan 8.300 nan 0.000 0.464 118 R N 2.828 122.992 120.500 -0.561 0.000 2.369 118 R HA 0.570 4.910 4.340 -0.001 0.000 0.210 118 R C 0.231 176.202 176.300 -0.549 0.000 0.881 118 R CA 0.139 56.021 56.100 -0.364 0.000 1.031 118 R CB 1.316 31.495 30.300 -0.202 0.000 1.184 118 R HN 0.822 nan 8.270 nan 0.000 0.581 119 G N 0.588 108.697 108.800 -1.152 0.000 2.361 119 G HA2 0.072 4.032 3.960 -0.001 0.000 0.305 119 G HA3 0.072 4.032 3.960 -0.001 0.000 0.305 119 G C -1.424 173.164 174.900 -0.520 0.000 1.367 119 G CA -1.096 43.527 45.100 -0.795 0.000 0.951 119 G HN -0.050 nan 8.290 nan 0.000 0.615 120 L N 0.711 121.826 121.223 -0.181 0.000 2.418 120 L HA 0.403 4.742 4.340 -0.001 0.000 0.265 120 L C 0.671 177.632 176.870 0.153 0.000 1.143 120 L CA -1.060 53.763 54.840 -0.029 0.000 0.809 120 L CB 0.958 42.899 42.059 -0.196 0.000 1.124 120 L HN 0.587 nan 8.230 nan 0.000 0.456 121 N N 3.919 122.768 118.700 0.247 0.000 2.401 121 N HA 0.097 4.837 4.740 -0.001 0.000 0.255 121 N C -1.726 174.115 175.510 0.552 0.000 1.110 121 N CA -1.604 51.626 53.050 0.299 0.000 0.949 121 N CB 1.312 39.915 38.487 0.192 0.000 1.110 121 N HN 0.360 nan 8.380 nan 0.000 0.490 122 P HA -0.029 nan 4.420 nan 0.000 0.239 122 P C 0.042 177.648 177.300 0.510 0.000 1.184 122 P CA 0.684 64.109 63.100 0.542 0.000 0.760 122 P CB 0.465 32.255 31.700 0.148 0.000 0.884 123 N N -0.598 118.345 118.700 0.404 0.000 2.299 123 N HA 0.022 4.761 4.740 -0.001 0.000 0.187 123 N C 0.536 176.247 175.510 0.336 0.000 1.099 123 N CA 0.261 53.510 53.050 0.332 0.000 0.867 123 N CB -0.039 38.560 38.487 0.187 0.000 0.974 123 N HN 0.008 nan 8.380 nan 0.000 0.477 124 S N 1.320 117.206 115.700 0.310 0.000 3.864 124 S HA 0.208 4.678 4.470 -0.001 0.000 0.202 124 S C -0.420 174.091 174.600 -0.149 0.000 1.402 124 S CA -0.004 58.198 58.200 0.003 0.000 1.072 124 S CB -0.887 62.144 63.200 -0.281 0.000 1.383 124 S HN 0.108 nan 8.310 nan 0.000 0.458 125 F N 1.543 121.581 119.950 0.146 0.000 2.480 125 F HA 0.286 4.812 4.527 -0.001 0.000 0.329 125 F C 1.092 176.923 175.800 0.051 0.000 1.091 125 F CA -1.363 56.719 58.000 0.138 0.000 0.972 125 F CB 1.268 40.355 39.000 0.145 0.000 1.150 125 F HN 0.164 nan 8.300 nan 0.000 0.467 126 D N 0.185 120.697 120.400 0.186 0.000 2.349 126 D HA 0.123 4.763 4.640 -0.001 0.000 0.224 126 D C 1.613 177.970 176.300 0.096 0.000 1.029 126 D CA 0.834 54.893 54.000 0.098 0.000 0.879 126 D CB 0.082 40.910 40.800 0.046 0.000 0.906 126 D HN 0.790 nan 8.370 nan 0.000 0.528 127 G N 0.473 109.349 108.800 0.127 0.000 2.175 127 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.244 127 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.244 127 G C 0.845 175.779 174.900 0.057 0.000 0.982 127 G CA -0.045 45.101 45.100 0.076 0.000 0.641 127 G HN 0.333 nan 8.290 nan 0.000 0.527 128 R N -0.363 120.180 120.500 0.072 0.000 2.642 128 R HA 0.448 4.788 4.340 -0.001 0.000 0.435 128 R C 1.383 177.720 176.300 0.061 0.000 1.046 128 R CA 0.512 56.642 56.100 0.050 0.000 1.103 128 R CB 0.286 30.608 30.300 0.037 0.000 1.425 128 R HN 1.401 nan 8.270 nan 0.000 0.586 129 G N 1.284 110.141 108.800 0.095 0.000 2.143 129 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.249 129 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.249 129 G C -0.168 174.843 174.900 0.186 0.000 0.981 129 G CA -0.179 44.986 45.100 0.109 0.000 0.665 129 G HN 0.292 nan 8.290 nan 0.000 0.528 130 N N -0.551 118.278 118.700 0.215 0.000 2.314 130 N HA 0.567 5.307 4.740 -0.001 0.000 0.304 130 N C -1.198 174.402 175.510 0.150 0.000 1.073 130 N CA -0.526 52.618 53.050 0.158 0.000 0.822 130 N CB 1.779 40.303 38.487 0.061 0.000 1.280 130 N HN 0.166 nan 8.380 nan 0.000 0.489 131 Y N 1.140 121.344 120.300 -0.160 0.000 2.361 131 Y HA 0.386 4.936 4.550 -0.001 0.000 0.332 131 Y C -0.704 175.052 175.900 -0.241 0.000 1.101 131 Y CA -0.667 57.145 58.100 -0.480 0.000 1.137 131 Y CB 0.933 38.999 38.460 -0.656 0.000 1.207 131 Y HN 0.374 nan 8.280 nan 0.000 0.463 132 N N 6.086 124.260 118.700 -0.878 0.000 2.354 132 N HA 0.394 5.134 4.740 -0.001 0.000 0.287 132 N C -1.924 173.157 175.510 -0.715 0.000 1.016 132 N CA -0.517 52.194 53.050 -0.565 0.000 0.871 132 N CB 2.529 40.824 38.487 -0.320 0.000 1.299 132 N HN 0.539 nan 8.380 nan 0.000 0.482 133 L N 0.630 121.623 121.223 -0.383 0.000 2.341 133 L HA 0.789 5.129 4.340 -0.001 0.000 0.267 133 L C -0.068 176.750 176.870 -0.087 0.000 1.009 133 L CA -0.514 54.199 54.840 -0.212 0.000 0.819 133 L CB 2.082 44.131 42.059 -0.018 0.000 1.323 133 L HN 0.611 nan 8.230 nan 0.000 0.425 134 G N 3.995 112.773 108.800 -0.038 0.000 2.760 134 G HA2 0.569 4.529 3.960 -0.001 0.000 0.285 134 G HA3 0.569 4.529 3.960 -0.001 0.000 0.285 134 G C -1.700 173.218 174.900 0.029 0.000 1.496 134 G CA -0.324 44.770 45.100 -0.010 0.000 1.026 134 G HN 0.469 nan 8.290 nan 0.000 0.536 135 L N 2.541 123.788 121.223 0.040 0.000 2.316 135 L HA 0.456 4.795 4.340 -0.001 0.000 0.280 135 L C 0.883 177.795 176.870 0.070 0.000 1.006 135 L CA -0.979 53.898 54.840 0.062 0.000 0.836 135 L CB 2.213 44.312 42.059 0.065 0.000 1.221 135 L HN 0.540 nan 8.230 nan 0.000 0.418 136 R N 1.570 122.114 120.500 0.073 0.000 2.507 136 R HA 0.229 4.569 4.340 -0.001 0.000 0.298 136 R C -0.034 176.318 176.300 0.086 0.000 0.999 136 R CA 0.064 56.211 56.100 0.079 0.000 1.082 136 R CB 0.049 30.384 30.300 0.059 0.000 1.246 136 R HN 0.503 nan 8.270 nan 0.000 0.553 137 E N -0.003 120.251 120.200 0.091 0.000 2.446 137 E HA 0.184 4.534 4.350 -0.001 0.000 0.251 137 E C -0.776 175.887 176.600 0.105 0.000 1.087 137 E CA -0.604 55.844 56.400 0.081 0.000 0.937 137 E CB 0.543 30.282 29.700 0.066 0.000 1.254 137 E HN 0.293 nan 8.360 nan 0.000 0.479 138 Q N 0.542 120.390 119.800 0.080 0.000 2.288 138 Q HA 0.339 4.678 4.340 -0.001 0.000 0.254 138 Q C -0.799 175.254 176.000 0.089 0.000 0.932 138 Q CA -0.113 55.749 55.803 0.099 0.000 0.902 138 Q CB 0.549 29.320 28.738 0.054 0.000 1.203 138 Q HN 0.331 nan 8.270 nan 0.000 0.415 139 L N 4.661 125.991 121.223 0.178 0.000 2.294 139 L HA 0.464 4.804 4.340 -0.001 0.000 0.283 139 L C -0.477 176.463 176.870 0.116 0.000 1.015 139 L CA -0.777 54.134 54.840 0.119 0.000 0.831 139 L CB 1.055 43.317 42.059 0.337 0.000 1.217 139 L HN 0.707 nan 8.230 nan 0.000 0.420 140 I N 3.526 124.034 120.570 -0.104 0.000 2.337 140 I HA 0.245 4.414 4.170 -0.001 0.000 0.291 140 I C -0.355 175.604 176.117 -0.263 0.000 1.046 140 I CA 0.121 61.373 61.300 -0.081 0.000 1.324 140 I CB 0.409 38.349 38.000 -0.098 0.000 1.409 140 I HN 0.355 nan 8.210 nan 0.000 0.494 141 F N 7.234 127.178 119.950 -0.010 0.000 2.523 141 F HA 0.405 4.932 4.527 -0.000 0.000 0.329 141 F C -1.402 174.391 175.800 -0.011 0.000 1.061 141 F CA -1.727 56.261 58.000 -0.021 0.000 0.967 141 F CB 0.957 39.963 39.000 0.009 0.000 1.218 141 F HN 0.279 nan 8.300 nan 0.000 0.480 142 P HA -0.154 nan 4.420 nan 0.000 0.216 142 P C 0.714 178.077 177.300 0.105 0.000 1.150 142 P CA 1.534 64.691 63.100 0.095 0.000 0.843 142 P CB 0.298 32.047 31.700 0.082 0.000 0.787 143 E N -0.364 119.922 120.200 0.143 0.000 1.977 143 E HA -0.041 4.308 4.350 -0.001 0.000 0.201 143 E C 1.209 177.866 176.600 0.095 0.000 0.976 143 E CA 1.091 57.551 56.400 0.101 0.000 0.868 143 E CB -0.874 28.877 29.700 0.085 0.000 0.816 143 E HN 0.239 nan 8.360 nan 0.000 0.522 144 I N -3.683 116.957 120.570 0.116 0.000 3.654 144 I HA 0.481 4.650 4.170 -0.001 0.000 0.278 144 I C -0.078 176.131 176.117 0.153 0.000 1.193 144 I CA -0.893 60.467 61.300 0.099 0.000 1.087 144 I CB 1.083 39.123 38.000 0.067 0.000 1.372 144 I HN -0.106 nan 8.210 nan 0.000 0.507 145 T N 0.171 114.797 114.554 0.119 0.000 2.786 145 T HA 0.424 4.773 4.350 -0.001 0.000 0.283 145 T C -1.611 173.176 174.700 0.145 0.000 0.992 145 T CA -0.213 61.976 62.100 0.149 0.000 0.954 145 T CB 0.004 68.917 68.868 0.076 0.000 0.934 145 T HN 0.486 nan 8.240 nan 0.000 0.440 146 Y N 4.910 125.300 120.300 0.150 0.000 2.585 146 Y HA 0.398 4.948 4.550 -0.000 0.000 0.354 146 Y C 0.025 175.974 175.900 0.081 0.000 1.024 146 Y CA -0.336 57.830 58.100 0.109 0.000 1.321 146 Y CB 0.320 38.871 38.460 0.151 0.000 1.151 146 Y HN 0.527 nan 8.280 nan 0.000 0.525 147 D N 6.961 127.236 120.400 -0.209 0.000 2.375 147 D HA 0.234 4.874 4.640 -0.001 0.000 0.259 147 D C -0.442 175.750 176.300 -0.180 0.000 1.235 147 D CA -0.220 53.719 54.000 -0.101 0.000 0.924 147 D CB 0.567 41.343 40.800 -0.040 0.000 1.143 147 D HN 0.564 nan 8.370 nan 0.000 0.529 148 M N 3.089 122.601 119.600 -0.147 0.000 2.747 148 M HA 0.082 4.562 4.480 -0.001 0.000 0.402 148 M C 1.244 177.544 176.300 0.001 0.000 1.238 148 M CA -0.182 55.055 55.300 -0.104 0.000 0.877 148 M CB 0.888 33.399 32.600 -0.148 0.000 1.424 148 M HN 0.098 nan 8.290 nan 0.000 0.511 149 V N 0.860 120.787 119.914 0.022 0.000 2.282 149 V HA -0.279 3.841 4.120 -0.001 0.000 0.249 149 V C 1.530 177.639 176.094 0.026 0.000 1.057 149 V CA 2.364 64.689 62.300 0.041 0.000 1.032 149 V CB -0.507 31.339 31.823 0.039 0.000 0.645 149 V HN 0.412 nan 8.190 nan 0.000 0.447 150 D N -0.487 119.920 120.400 0.011 0.000 2.213 150 D HA 0.122 4.762 4.640 -0.001 0.000 0.205 150 D C 2.081 178.384 176.300 0.005 0.000 0.961 150 D CA 1.144 55.148 54.000 0.007 0.000 0.853 150 D CB -0.231 40.570 40.800 0.001 0.000 0.967 150 D HN 0.420 nan 8.370 nan 0.000 0.496 151 A N 0.131 122.949 122.820 -0.003 0.000 1.823 151 A HA 0.112 4.431 4.320 -0.001 0.000 0.214 151 A C 0.736 178.325 177.584 0.008 0.000 1.225 151 A CA 0.819 52.853 52.037 -0.004 0.000 0.604 151 A CB -0.657 18.331 19.000 -0.020 0.000 0.878 151 A HN 0.101 nan 8.150 nan 0.000 0.450 152 L N -0.982 120.250 121.223 0.016 0.000 2.416 152 L HA 0.463 4.802 4.340 -0.001 0.000 0.263 152 L C 1.110 178.007 176.870 0.044 0.000 1.065 152 L CA -0.661 54.198 54.840 0.033 0.000 0.798 152 L CB 0.580 42.668 42.059 0.049 0.000 1.267 152 L HN 0.634 nan 8.230 nan 0.000 0.467 153 R N -0.467 120.059 120.500 0.044 0.000 2.716 153 R HA 0.680 5.019 4.340 -0.001 0.000 0.202 153 R C 0.355 176.692 176.300 0.062 0.000 1.114 153 R CA -0.389 55.737 56.100 0.043 0.000 1.084 153 R CB -0.794 29.524 30.300 0.029 0.000 1.282 153 R HN 0.582 nan 8.270 nan 0.000 0.506 157 I N 1.472 122.019 120.570 -0.038 0.000 2.392 157 I HA 0.728 4.897 4.170 -0.001 0.000 0.295 157 I C -0.030 176.064 176.117 -0.039 0.000 0.985 157 I CA -0.822 60.466 61.300 -0.020 0.000 1.221 157 I CB 1.654 39.693 38.000 0.064 0.000 1.366 157 I HN 0.430 nan 8.210 nan 0.000 0.467 158 A N 6.308 129.106 122.820 -0.037 0.000 2.340 158 A HA 0.621 4.941 4.320 -0.001 0.000 0.297 158 A C -0.670 176.909 177.584 -0.008 0.000 1.195 158 A CA -0.470 51.539 52.037 -0.047 0.000 0.769 158 A CB 1.052 20.017 19.000 -0.058 0.000 1.163 158 A HN 0.455 nan 8.150 nan 0.000 0.472 159 V N 3.915 123.847 119.914 0.029 0.000 2.304 159 V HA 0.182 4.302 4.120 -0.001 0.000 0.262 159 V C 0.072 176.175 176.094 0.014 0.000 1.061 159 V CA -0.390 61.940 62.300 0.050 0.000 0.872 159 V CB 0.625 32.511 31.823 0.106 0.000 1.077 159 V HN 0.566 nan 8.190 nan 0.000 0.480 160 V N 5.320 125.225 119.914 -0.015 0.000 2.385 160 V HA 0.414 4.534 4.120 -0.001 0.000 0.269 160 V C 0.814 176.891 176.094 -0.030 0.000 1.043 160 V CA 0.075 62.366 62.300 -0.015 0.000 0.906 160 V CB 1.356 33.163 31.823 -0.028 0.000 0.995 160 V HN 0.984 nan 8.190 nan 0.000 0.467 161 T N 0.931 115.480 114.554 -0.009 0.000 2.870 161 T HA 0.338 4.688 4.350 -0.001 0.000 0.277 161 T C 0.998 175.687 174.700 -0.018 0.000 1.000 161 T CA 0.199 62.283 62.100 -0.027 0.000 0.982 161 T CB 1.786 70.646 68.868 -0.013 0.000 1.249 161 T HN 0.652 nan 8.240 nan 0.000 0.589 162 T N -1.867 112.671 114.554 -0.025 0.000 3.086 162 T HA 0.509 4.859 4.350 -0.001 0.000 0.250 162 T C 0.960 175.650 174.700 -0.018 0.000 1.074 162 T CA -0.009 62.082 62.100 -0.014 0.000 0.988 162 T CB -0.528 68.335 68.868 -0.008 0.000 0.988 162 T HN 0.966 nan 8.240 nan 0.000 0.530 163 A N 1.535 124.338 122.820 -0.028 0.000 2.425 163 A HA 0.344 4.663 4.320 -0.001 0.000 0.242 163 A C 1.294 178.864 177.584 -0.023 0.000 1.077 163 A CA -0.393 51.617 52.037 -0.046 0.000 0.781 163 A CB 0.342 19.302 19.000 -0.066 0.000 1.020 163 A HN 0.370 nan 8.150 nan 0.000 0.494 164 E N -0.175 120.007 120.200 -0.029 0.000 2.364 164 E HA 0.029 4.378 4.350 -0.001 0.000 0.196 164 E C 0.518 177.107 176.600 -0.018 0.000 0.990 164 E CA 1.225 57.618 56.400 -0.012 0.000 0.886 164 E CB 0.166 29.865 29.700 -0.002 0.000 0.866 164 E HN 0.850 nan 8.360 nan 0.000 0.493 165 T N -1.698 112.827 114.554 -0.049 0.000 2.916 165 T HA 0.269 4.619 4.350 -0.001 0.000 0.292 165 T C 0.484 175.126 174.700 -0.096 0.000 1.055 165 T CA -0.840 61.227 62.100 -0.055 0.000 1.009 165 T CB 2.140 70.971 68.868 -0.061 0.000 1.118 165 T HN -0.335 nan 8.240 nan 0.000 0.497 166 D N 0.881 121.216 120.400 -0.110 0.000 2.144 166 D HA -0.140 4.500 4.640 -0.001 0.000 0.199 166 D C 1.910 177.941 176.300 -0.447 0.000 0.984 166 D CA 1.806 55.644 54.000 -0.271 0.000 0.834 166 D CB -0.017 40.652 40.800 -0.218 0.000 0.955 166 D HN 0.952 nan 8.370 nan 0.000 0.465 167 E N 1.349 121.393 120.200 -0.259 0.000 2.204 167 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 167 E C 1.460 177.976 176.600 -0.139 0.000 0.990 167 E CA 1.114 57.401 56.400 -0.190 0.000 0.821 167 E CB -0.319 29.359 29.700 -0.036 0.000 0.750 167 E HN 0.337 nan 8.360 nan 0.000 0.477 168 E N 0.503 120.572 120.200 -0.217 0.000 2.385 168 E HA 0.078 4.428 4.350 -0.001 0.000 0.194 168 E C 1.980 178.466 176.600 -0.191 0.000 1.013 168 E CA 0.473 56.675 56.400 -0.330 0.000 0.866 168 E CB 0.159 29.556 29.700 -0.506 0.000 0.832 168 E HN 0.427 nan 8.360 nan 0.000 0.500 169 A N 2.295 124.998 122.820 -0.195 0.000 1.897 169 A HA -0.164 4.156 4.320 -0.001 0.000 0.215 169 A C 2.193 179.730 177.584 -0.079 0.000 1.181 169 A CA 1.262 53.256 52.037 -0.072 0.000 0.620 169 A CB -0.357 18.678 19.000 0.059 0.000 0.821 169 A HN 0.199 nan 8.150 nan 0.000 0.443 170 R N -0.636 119.625 120.500 -0.400 0.000 2.193 170 R HA 0.318 4.658 4.340 -0.001 0.000 0.213 170 R C 1.957 178.161 176.300 -0.161 0.000 1.055 170 R CA 1.148 57.053 56.100 -0.324 0.000 0.995 170 R CB -0.444 29.437 30.300 -0.699 0.000 0.893 170 R HN 0.263 nan 8.270 nan 0.000 0.459 171 A N 1.931 124.709 122.820 -0.069 0.000 1.873 171 A HA -0.090 4.230 4.320 -0.001 0.000 0.215 171 A C 2.109 179.748 177.584 0.091 0.000 1.186 171 A CA 1.116 53.190 52.037 0.062 0.000 0.616 171 A CB -0.500 18.651 19.000 0.251 0.000 0.823 171 A HN 0.325 nan 8.150 nan 0.000 0.442 172 L N -0.669 120.603 121.223 0.081 0.000 1.989 172 L HA -0.157 4.183 4.340 -0.001 0.000 0.211 172 L C 2.193 179.142 176.870 0.131 0.000 1.071 172 L CA 1.870 56.782 54.840 0.121 0.000 0.749 172 L CB -0.644 41.469 42.059 0.090 0.000 0.890 172 L HN 0.264 nan 8.230 nan 0.000 0.431 173 L N -0.264 120.998 121.223 0.064 0.000 2.017 173 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 173 L C 2.499 179.555 176.870 0.310 0.000 1.073 173 L CA 1.648 56.513 54.840 0.042 0.000 0.745 173 L CB -1.134 40.823 42.059 -0.170 0.000 0.894 173 L HN 0.365 nan 8.230 nan 0.000 0.432 174 E N -0.433 119.904 120.200 0.227 0.000 2.021 174 E HA -0.253 4.097 4.350 -0.001 0.000 0.200 174 E C 2.216 178.957 176.600 0.235 0.000 1.015 174 E CA 1.532 58.077 56.400 0.241 0.000 0.824 174 E CB -0.363 29.364 29.700 0.044 0.000 0.762 174 E HN 0.371 nan 8.360 nan 0.000 0.454 175 L N 0.526 121.852 121.223 0.171 0.000 2.265 175 L HA -0.178 4.162 4.340 -0.001 0.000 0.215 175 L C 2.400 179.385 176.870 0.192 0.000 1.117 175 L CA 0.142 55.075 54.840 0.155 0.000 0.782 175 L CB -0.265 41.869 42.059 0.125 0.000 0.914 175 L HN 0.180 nan 8.230 nan 0.000 0.441 176 L N -0.437 120.942 121.223 0.260 0.000 2.156 176 L HA 0.009 4.349 4.340 -0.001 0.000 0.208 176 L C 1.617 178.662 176.870 0.292 0.000 1.095 176 L CA 2.032 57.059 54.840 0.312 0.000 0.770 176 L CB -0.262 42.035 42.059 0.398 0.000 0.914 176 L HN 0.349 nan 8.230 nan 0.000 0.439 177 G N -3.402 105.586 108.800 0.313 0.000 3.033 177 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.208 177 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.208 177 G C 0.161 175.168 174.900 0.179 0.000 1.006 177 G CA -0.325 44.892 45.100 0.195 0.000 0.808 177 G HN 0.025 nan 8.290 nan 0.000 0.499 178 F N 3.864 123.854 119.950 0.065 0.000 2.514 178 F HA 0.236 4.763 4.527 -0.001 0.000 0.399 178 F C -1.128 174.624 175.800 -0.080 0.000 1.011 178 F CA -0.477 57.465 58.000 -0.096 0.000 1.109 178 F CB 0.359 39.217 39.000 -0.237 0.000 0.980 178 F HN -0.043 nan 8.300 nan 0.000 0.538 179 P HA 0.052 nan 4.420 nan 0.000 0.252 179 P C -0.343 176.980 177.300 0.039 0.000 1.727 179 P CA 0.207 63.368 63.100 0.101 0.000 1.134 179 P CB -0.234 31.572 31.700 0.177 0.000 1.876 180 F N 1.817 121.836 119.950 0.116 0.000 2.139 180 F HA 0.355 4.882 4.527 -0.001 0.000 0.273 180 F C 2.127 177.942 175.800 0.025 0.000 1.058 180 F CA -0.268 57.777 58.000 0.075 0.000 1.149 180 F CB 0.357 39.405 39.000 0.080 0.000 1.739 180 F HN 0.051 nan 8.300 nan 0.000 0.536 181 R N -0.025 120.640 120.500 0.275 0.000 2.629 181 R HA 0.294 4.634 4.340 -0.001 0.000 0.408 181 R C -0.442 175.925 176.300 0.111 0.000 1.057 181 R CA -0.118 56.058 56.100 0.126 0.000 1.119 181 R CB 0.865 31.206 30.300 0.068 0.000 1.403 181 R HN 0.434 nan 8.270 nan 0.000 0.576 182 K N 0.000 120.476 120.400 0.127 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 182 K CA 0.000 56.313 56.287 0.044 0.000 0.838 182 K CB 0.000 32.516 32.500 0.027 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543