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 1ka9_1_F DATA FIRST_RESID 2 DATA SEQUENCE SLAKRIVPCL DVHAGRVVKG VNFVNLRDAG DPVEAARAYD EAGADELVFL DATA SEQUENCE DISATHEERA ILLDVVARVA ERVFIPLTVG GGVRSLEDAR KLLLSGADKV DATA SEQUENCE SVNSAAVRRP ELIRELADHF GAQAVVLAID ARWRGDFPEV HVAGGRVPTG DATA SEQUENCE LHAVEWAVKG VELGAGEILL TSMDRDGTKE GYDLRLTRMV AEAVGVPVIA DATA SEQUENCE SGGAGRMEHF LEAFQAGAEA ALAASVFHFG EIPIPKLKRY LAEKGVHVRL DATA SEQUENCE D 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.673 174.600 0.122 0.000 1.055 2 S CA 0.000 58.243 58.200 0.072 0.000 1.107 2 S CB 0.000 63.220 63.200 0.033 0.000 0.593 3 L N 2.210 123.450 121.223 0.028 0.000 2.375 3 L HA 0.830 5.170 4.340 -0.000 0.000 0.268 3 L C 0.400 177.059 176.870 -0.352 0.000 1.058 3 L CA -0.773 54.013 54.840 -0.090 0.000 0.803 3 L CB 0.849 42.856 42.059 -0.086 0.000 1.212 3 L HN 0.300 nan 8.230 nan 0.000 0.451 4 A N 1.929 124.374 122.820 -0.626 0.000 2.388 4 A HA 0.343 4.663 4.320 -0.000 0.000 0.257 4 A C -0.228 177.081 177.584 -0.458 0.000 1.095 4 A CA -0.572 50.950 52.037 -0.859 0.000 0.791 4 A CB 0.217 18.787 19.000 -0.717 0.000 1.029 4 A HN 0.541 nan 8.150 nan 0.000 0.489 5 K N 1.684 121.777 120.400 -0.511 0.000 2.382 5 K HA 0.162 4.482 4.320 -0.000 0.000 0.275 5 K C -0.075 176.354 176.600 -0.284 0.000 1.009 5 K CA 0.326 56.255 56.287 -0.596 0.000 0.970 5 K CB 0.540 32.153 32.500 -1.479 0.000 0.934 5 K HN 0.671 nan 8.250 nan 0.000 0.479 6 R N 1.944 122.417 120.500 -0.044 0.000 2.407 6 R HA 0.394 4.734 4.340 -0.000 0.000 0.303 6 R C -0.064 176.385 176.300 0.249 0.000 0.981 6 R CA -0.842 55.301 56.100 0.072 0.000 0.905 6 R CB 0.902 31.228 30.300 0.043 0.000 1.099 6 R HN 0.339 nan 8.270 nan 0.000 0.459 7 I N 3.950 124.627 120.570 0.178 0.000 2.312 7 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 7 I C -0.250 175.949 176.117 0.136 0.000 1.008 7 I CA -0.670 60.767 61.300 0.228 0.000 1.226 7 I CB 1.464 39.514 38.000 0.084 0.000 1.371 7 I HN 0.300 nan 8.210 nan 0.000 0.468 8 V N 8.886 128.929 119.914 0.215 0.000 2.349 8 V HA 0.351 4.471 4.120 -0.000 0.000 0.284 8 V C -2.245 173.944 176.094 0.158 0.000 1.014 8 V CA -1.483 60.891 62.300 0.123 0.000 0.826 8 V CB 1.696 33.574 31.823 0.091 0.000 1.009 8 V HN 0.554 nan 8.190 nan 0.000 0.431 9 P HA 0.255 nan 4.420 nan 0.000 0.279 9 P C -0.684 176.625 177.300 0.015 0.000 1.239 9 P CA -0.287 62.806 63.100 -0.013 0.000 0.789 9 P CB 1.672 32.990 31.700 -0.637 0.000 0.933 10 C N 4.977 124.313 119.300 0.061 0.000 2.345 10 C HA 0.630 5.090 4.460 -0.000 0.000 0.323 10 C C -0.850 174.300 174.990 0.267 0.000 1.276 10 C CA -0.482 58.619 59.018 0.138 0.000 1.543 10 C CB -0.919 26.869 27.740 0.080 0.000 2.211 10 C HN 0.382 nan 8.230 nan 0.000 0.493 11 L N 5.960 127.342 121.223 0.266 0.000 2.325 11 L HA 0.452 4.792 4.340 -0.000 0.000 0.281 11 L C -0.261 176.625 176.870 0.026 0.000 1.004 11 L CA 0.140 55.069 54.840 0.148 0.000 0.823 11 L CB 1.215 43.280 42.059 0.009 0.000 1.236 11 L HN 0.562 nan 8.230 nan 0.000 0.415 12 D N 2.504 122.913 120.400 0.016 0.000 2.348 12 D HA 0.381 5.021 4.640 -0.000 0.000 0.253 12 D C -0.341 175.920 176.300 -0.064 0.000 1.161 12 D CA 0.135 54.136 54.000 0.002 0.000 0.876 12 D CB 1.730 42.547 40.800 0.028 0.000 1.160 12 D HN 0.090 nan 8.370 nan 0.000 0.459 13 V N 3.308 123.182 119.914 -0.067 0.000 2.680 13 V HA 0.350 4.470 4.120 -0.000 0.000 0.309 13 V C -0.320 175.784 176.094 0.017 0.000 1.052 13 V CA -0.701 61.540 62.300 -0.099 0.000 0.908 13 V CB 2.280 33.960 31.823 -0.238 0.000 1.001 13 V HN 0.576 nan 8.190 nan 0.000 0.431 14 H N 3.402 122.430 119.070 -0.070 0.000 3.017 14 H HA 0.483 5.039 4.556 -0.000 0.000 0.340 14 H C 0.175 175.482 175.328 -0.036 0.000 1.014 14 H CA 0.266 56.291 56.048 -0.038 0.000 1.341 14 H CB 1.862 31.609 29.762 -0.026 0.000 1.739 14 H HN 1.060 nan 8.280 nan 0.000 0.506 15 A N 3.061 125.509 122.820 -0.621 0.000 2.640 15 A HA -0.171 4.149 4.320 -0.000 0.000 0.300 15 A C 1.620 179.114 177.584 -0.150 0.000 1.499 15 A CA 1.705 53.519 52.037 -0.371 0.000 0.759 15 A CB -2.182 16.609 19.000 -0.347 0.000 1.048 15 A HN 2.068 nan 8.150 nan 0.000 0.450 16 G N -2.055 106.671 108.800 -0.123 0.000 2.153 16 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 16 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 16 G C 0.101 174.958 174.900 -0.071 0.000 0.994 16 G CA 0.938 45.991 45.100 -0.078 0.000 0.698 16 G HN 1.303 nan 8.290 nan 0.000 0.521 17 R N -0.844 119.616 120.500 -0.066 0.000 2.807 17 R HA 0.563 4.903 4.340 -0.000 0.000 0.276 17 R C -0.282 175.972 176.300 -0.077 0.000 0.979 17 R CA -0.892 55.177 56.100 -0.051 0.000 0.928 17 R CB 1.764 32.064 30.300 0.001 0.000 1.191 17 R HN 0.163 nan 8.270 nan 0.000 0.471 18 V N 3.305 123.162 119.914 -0.096 0.000 2.276 18 V HA -0.005 4.115 4.120 -0.000 0.000 0.249 18 V C 1.904 177.963 176.094 -0.060 0.000 1.160 18 V CA -0.035 62.189 62.300 -0.126 0.000 1.042 18 V CB 0.429 32.159 31.823 -0.155 0.000 1.224 18 V HN 0.607 nan 8.190 nan 0.000 0.496 19 V N 4.053 123.952 119.914 -0.025 0.000 2.313 19 V HA -0.365 3.755 4.120 -0.000 0.000 0.261 19 V C 2.186 178.296 176.094 0.028 0.000 1.096 19 V CA 2.350 64.656 62.300 0.010 0.000 1.090 19 V CB -0.628 31.204 31.823 0.016 0.000 0.683 19 V HN 0.826 nan 8.190 nan 0.000 0.452 20 K N -0.697 119.724 120.400 0.036 0.000 2.361 20 K HA 0.394 4.714 4.320 -0.000 0.000 0.194 20 K C 0.935 177.645 176.600 0.184 0.000 1.032 20 K CA 0.577 56.946 56.287 0.138 0.000 1.048 20 K CB 0.659 33.287 32.500 0.214 0.000 0.842 20 K HN 0.626 nan 8.250 nan 0.000 0.526 21 G N 0.831 109.666 108.800 0.060 0.000 2.781 21 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.683 21 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.683 21 G C -0.951 173.994 174.900 0.075 0.000 1.390 21 G CA -0.915 44.230 45.100 0.075 0.000 0.850 21 G HN -0.004 nan 8.290 nan 0.000 0.557 22 V N 1.215 121.173 119.914 0.073 0.000 2.612 22 V HA 0.633 4.753 4.120 -0.000 0.000 0.301 22 V C 0.273 176.418 176.094 0.086 0.000 1.059 22 V CA -0.089 62.268 62.300 0.095 0.000 0.886 22 V CB 1.710 33.539 31.823 0.011 0.000 1.007 22 V HN 1.305 nan 8.190 nan 0.000 0.426 23 N N 3.168 121.996 118.700 0.213 0.000 2.628 23 N HA 0.125 4.865 4.740 -0.000 0.000 0.299 23 N C 0.460 176.046 175.510 0.127 0.000 1.834 23 N CA -0.384 52.725 53.050 0.098 0.000 0.871 23 N CB 0.406 38.977 38.487 0.140 0.000 1.377 23 N HN 0.568 nan 8.380 nan 0.000 0.493 24 F N -1.381 118.612 119.950 0.072 0.000 2.754 24 F HA 0.445 4.972 4.527 0.000 0.000 0.297 24 F C 0.115 175.924 175.800 0.014 0.000 1.122 24 F CA -0.468 57.571 58.000 0.064 0.000 1.400 24 F CB 0.102 39.143 39.000 0.068 0.000 1.117 24 F HN 0.009 nan 8.300 nan 0.000 0.587 25 V N 1.195 120.749 119.914 -0.600 0.000 3.114 25 V HA 0.406 4.526 4.120 -0.000 0.000 0.308 25 V C -1.303 174.603 176.094 -0.314 0.000 1.168 25 V CA -1.099 60.934 62.300 -0.444 0.000 1.015 25 V CB 1.995 33.422 31.823 -0.660 0.000 1.050 25 V HN 0.117 nan 8.190 nan 0.000 0.433 26 N N 4.259 122.848 118.700 -0.184 0.000 2.416 26 N HA 0.426 5.166 4.740 -0.000 0.000 0.265 26 N C -0.850 174.575 175.510 -0.142 0.000 1.195 26 N CA 0.068 53.041 53.050 -0.129 0.000 0.943 26 N CB 0.527 38.968 38.487 -0.078 0.000 1.115 26 N HN 0.420 nan 8.380 nan 0.000 0.481 27 L N 1.966 123.109 121.223 -0.133 0.000 2.322 27 L HA 0.460 4.800 4.340 -0.000 0.000 0.269 27 L C 1.770 178.597 176.870 -0.072 0.000 1.012 27 L CA -0.698 54.072 54.840 -0.116 0.000 0.815 27 L CB 1.053 43.033 42.059 -0.132 0.000 1.295 27 L HN 0.239 nan 8.230 nan 0.000 0.438 28 R N 0.271 120.737 120.500 -0.058 0.000 2.066 28 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 28 R C -0.142 176.137 176.300 -0.035 0.000 1.131 28 R CA 1.023 57.099 56.100 -0.040 0.000 0.955 28 R CB -0.217 30.064 30.300 -0.032 0.000 0.851 28 R HN 0.650 nan 8.270 nan 0.000 0.432 29 D N -0.560 119.817 120.400 -0.037 0.000 2.420 29 D HA 0.259 4.899 4.640 -0.000 0.000 0.255 29 D C 0.098 176.375 176.300 -0.037 0.000 1.185 29 D CA -0.191 53.791 54.000 -0.030 0.000 0.904 29 D CB 1.331 42.117 40.800 -0.024 0.000 1.102 29 D HN 0.062 nan 8.370 nan 0.000 0.534 30 A N 2.329 125.128 122.820 -0.034 0.000 2.259 30 A HA 0.118 4.438 4.320 -0.000 0.000 0.212 30 A C 1.662 179.230 177.584 -0.027 0.000 1.178 30 A CA 1.267 53.284 52.037 -0.034 0.000 0.734 30 A CB -0.091 18.903 19.000 -0.010 0.000 0.774 30 A HN 0.524 nan 8.150 nan 0.000 0.481 31 G N -1.203 107.581 108.800 -0.026 0.000 3.192 31 G HA2 0.236 4.196 3.960 -0.000 0.000 0.239 31 G HA3 0.236 4.196 3.960 -0.000 0.000 0.239 31 G C -0.137 174.737 174.900 -0.044 0.000 1.084 31 G CA 0.360 45.442 45.100 -0.031 0.000 0.784 31 G HN 0.396 nan 8.290 nan 0.000 0.540 32 D N 0.827 121.204 120.400 -0.040 0.000 2.336 32 D HA 0.299 4.939 4.640 -0.000 0.000 0.249 32 D C -1.246 175.032 176.300 -0.038 0.000 1.213 32 D CA -2.287 51.692 54.000 -0.036 0.000 0.870 32 D CB 1.955 42.741 40.800 -0.023 0.000 1.076 32 D HN -0.060 nan 8.370 nan 0.000 0.483 33 P HA -0.175 nan 4.420 nan 0.000 0.216 33 P C 1.456 178.802 177.300 0.076 0.000 1.150 33 P CA 0.572 63.630 63.100 -0.071 0.000 0.843 33 P CB 0.332 31.928 31.700 -0.174 0.000 0.787 34 V N -0.152 119.800 119.914 0.063 0.000 2.307 34 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 34 V C 2.451 178.578 176.094 0.054 0.000 1.045 34 V CA 1.899 64.244 62.300 0.074 0.000 1.024 34 V CB -1.036 30.809 31.823 0.037 0.000 0.651 34 V HN 0.179 nan 8.190 nan 0.000 0.449 35 E N -0.078 120.135 120.200 0.021 0.000 2.106 35 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 35 E C 2.251 178.847 176.600 -0.006 0.000 0.984 35 E CA 1.139 57.537 56.400 -0.004 0.000 0.806 35 E CB -0.186 29.497 29.700 -0.029 0.000 0.750 35 E HN 0.567 nan 8.360 nan 0.000 0.458 36 A N 1.090 123.918 122.820 0.013 0.000 1.898 36 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 36 A C 2.355 180.037 177.584 0.163 0.000 1.181 36 A CA 1.635 53.690 52.037 0.030 0.000 0.620 36 A CB -0.665 18.368 19.000 0.055 0.000 0.819 36 A HN 0.382 nan 8.150 nan 0.000 0.442 37 A N -0.126 122.831 122.820 0.230 0.000 1.902 37 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 37 A C 2.254 179.952 177.584 0.190 0.000 1.181 37 A CA 1.412 53.624 52.037 0.293 0.000 0.623 37 A CB -0.452 18.716 19.000 0.280 0.000 0.818 37 A HN 0.489 nan 8.150 nan 0.000 0.443 38 R N -0.469 120.093 120.500 0.104 0.000 2.075 38 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 38 R C 2.461 178.805 176.300 0.072 0.000 1.126 38 R CA 1.300 57.440 56.100 0.067 0.000 0.963 38 R CB -0.791 29.527 30.300 0.030 0.000 0.858 38 R HN 0.514 nan 8.270 nan 0.000 0.435 39 A N 0.467 123.305 122.820 0.030 0.000 1.933 39 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 39 A C 1.990 179.659 177.584 0.142 0.000 1.175 39 A CA 1.095 53.126 52.037 -0.010 0.000 0.628 39 A CB -0.741 18.122 19.000 -0.229 0.000 0.814 39 A HN 0.354 nan 8.150 nan 0.000 0.444 40 Y N -0.550 119.908 120.300 0.263 0.000 2.242 40 Y HA -0.210 4.340 4.550 0.000 0.000 0.291 40 Y C 2.472 178.424 175.900 0.086 0.000 1.137 40 Y CA 1.056 59.276 58.100 0.198 0.000 1.181 40 Y CB -0.005 38.555 38.460 0.166 0.000 0.989 40 Y HN 0.457 nan 8.280 nan 0.000 0.527 41 D N 0.418 120.957 120.400 0.232 0.000 2.097 41 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 41 D C 1.631 177.997 176.300 0.111 0.000 0.989 41 D CA 1.657 55.739 54.000 0.136 0.000 0.827 41 D CB -0.084 40.778 40.800 0.103 0.000 0.966 41 D HN 0.370 nan 8.370 nan 0.000 0.456 42 E N -0.355 119.910 120.200 0.108 0.000 2.204 42 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 42 E C 1.870 178.524 176.600 0.090 0.000 0.990 42 E CA 0.871 57.322 56.400 0.084 0.000 0.821 42 E CB -0.099 29.640 29.700 0.065 0.000 0.750 42 E HN 0.345 nan 8.360 nan 0.000 0.477 43 A N 0.068 122.965 122.820 0.129 0.000 2.167 43 A HA 0.210 4.530 4.320 -0.000 0.000 0.214 43 A C 1.720 179.324 177.584 0.033 0.000 1.151 43 A CA 0.924 53.025 52.037 0.106 0.000 0.735 43 A CB -0.094 19.000 19.000 0.157 0.000 0.802 43 A HN 0.339 nan 8.150 nan 0.000 0.467 44 G N -2.296 106.527 108.800 0.040 0.000 2.154 44 G HA2 0.186 4.146 3.960 -0.000 0.000 0.186 44 G HA3 0.186 4.146 3.960 -0.000 0.000 0.186 44 G C 0.357 175.242 174.900 -0.024 0.000 1.000 44 G CA 0.067 45.168 45.100 0.002 0.000 0.664 44 G HN 1.482 nan 8.290 nan 0.000 0.513 45 A N 0.206 123.020 122.820 -0.010 0.000 2.498 45 A HA 0.498 4.818 4.320 -0.000 0.000 0.239 45 A C 1.201 178.773 177.584 -0.019 0.000 1.068 45 A CA 0.997 53.003 52.037 -0.051 0.000 0.766 45 A CB 0.312 19.288 19.000 -0.040 0.000 1.003 45 A HN 0.210 nan 8.150 nan 0.000 0.497 46 D N 0.718 121.104 120.400 -0.024 0.000 2.271 46 D HA 0.099 4.739 4.640 -0.000 0.000 0.206 46 D C 0.321 176.615 176.300 -0.010 0.000 0.967 46 D CA 1.126 55.119 54.000 -0.012 0.000 0.867 46 D CB 0.438 41.231 40.800 -0.011 0.000 0.960 46 D HN 0.765 nan 8.370 nan 0.000 0.509 47 E N -0.575 119.616 120.200 -0.014 0.000 2.416 47 E HA 0.438 4.788 4.350 -0.000 0.000 0.280 47 E C -1.213 175.367 176.600 -0.033 0.000 1.055 47 E CA -0.565 55.820 56.400 -0.024 0.000 0.825 47 E CB 2.299 31.988 29.700 -0.019 0.000 1.312 47 E HN -0.155 nan 8.360 nan 0.000 0.452 48 L N 1.268 122.456 121.223 -0.059 0.000 2.362 48 L HA 0.675 5.015 4.340 -0.000 0.000 0.271 48 L C -1.024 175.805 176.870 -0.069 0.000 1.002 48 L CA -1.118 53.689 54.840 -0.056 0.000 0.818 48 L CB 2.008 44.010 42.059 -0.095 0.000 1.298 48 L HN 0.227 nan 8.230 nan 0.000 0.420 49 V N 2.926 122.871 119.914 0.052 0.000 2.443 49 V HA 0.430 4.550 4.120 -0.000 0.000 0.293 49 V C -0.539 175.754 176.094 0.332 0.000 1.021 49 V CA -0.302 62.055 62.300 0.095 0.000 0.848 49 V CB 1.722 33.593 31.823 0.081 0.000 0.998 49 V HN 0.465 nan 8.190 nan 0.000 0.424 50 F N 5.282 125.244 119.950 0.019 0.000 2.415 50 F HA 0.592 5.119 4.527 -0.000 0.000 0.348 50 F C -0.067 175.746 175.800 0.021 0.000 1.119 50 F CA -0.920 57.095 58.000 0.025 0.000 1.069 50 F CB 1.649 40.657 39.000 0.014 0.000 1.124 50 F HN 0.193 nan 8.300 nan 0.000 0.472 51 L N 3.198 124.532 121.223 0.185 0.000 2.325 51 L HA 0.285 4.625 4.340 -0.000 0.000 0.281 51 L C -0.876 176.038 176.870 0.073 0.000 1.004 51 L CA -0.768 54.138 54.840 0.110 0.000 0.823 51 L CB 1.950 44.059 42.059 0.084 0.000 1.236 51 L HN 0.514 nan 8.230 nan 0.000 0.415 52 D N 3.409 123.851 120.400 0.069 0.000 2.339 52 D HA 0.217 4.857 4.640 -0.000 0.000 0.241 52 D C 0.878 177.215 176.300 0.063 0.000 1.183 52 D CA -0.282 53.748 54.000 0.051 0.000 0.859 52 D CB 0.899 41.724 40.800 0.041 0.000 1.067 52 D HN 0.503 nan 8.370 nan 0.000 0.484 53 I N 1.270 121.890 120.570 0.083 0.000 3.855 53 I HA 0.211 4.381 4.170 -0.000 0.000 0.327 53 I C 0.222 176.418 176.117 0.131 0.000 1.359 53 I CA -0.663 60.688 61.300 0.086 0.000 1.142 53 I CB -0.232 37.805 38.000 0.063 0.000 1.041 53 I HN 0.189 nan 8.210 nan 0.000 0.403 54 S N 1.098 116.909 115.700 0.186 0.000 2.558 54 S HA 0.353 4.823 4.470 -0.000 0.000 0.288 54 S C 1.383 176.058 174.600 0.125 0.000 1.318 54 S CA -0.038 58.315 58.200 0.255 0.000 1.056 54 S CB 1.682 64.961 63.200 0.131 0.000 0.853 54 S HN 0.468 nan 8.310 nan 0.000 0.505 55 A N 3.254 126.140 122.820 0.109 0.000 2.014 55 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 55 A C 1.238 178.851 177.584 0.050 0.000 1.163 55 A CA 0.824 52.895 52.037 0.057 0.000 0.652 55 A CB -0.729 18.293 19.000 0.037 0.000 0.808 55 A HN 0.816 nan 8.150 nan 0.000 0.449 56 T N -1.292 113.297 114.554 0.058 0.000 2.907 56 T HA 0.522 4.872 4.350 -0.000 0.000 0.284 56 T C 0.811 175.530 174.700 0.032 0.000 1.004 56 T CA 0.435 62.559 62.100 0.039 0.000 1.063 56 T CB 1.180 70.070 68.868 0.037 0.000 0.992 56 T HN 0.514 nan 8.240 nan 0.000 0.483 57 H N 0.513 119.598 119.070 0.024 0.000 2.592 57 H HA 0.307 4.863 4.556 -0.000 0.000 0.291 57 H C 0.798 176.135 175.328 0.016 0.000 1.052 57 H CA 0.037 56.097 56.048 0.020 0.000 1.175 57 H CB -0.020 29.753 29.762 0.019 0.000 1.378 57 H HN 0.464 nan 8.280 nan 0.000 0.576 58 E N 0.131 120.339 120.200 0.013 0.000 3.085 58 E HA 0.062 4.412 4.350 -0.000 0.000 0.179 58 E C -0.557 176.044 176.600 0.001 0.000 0.951 58 E CA -0.019 56.386 56.400 0.008 0.000 1.326 58 E CB 0.248 29.954 29.700 0.010 0.000 1.043 58 E HN 0.939 nan 8.360 nan 0.000 0.457 59 E N 0.657 120.854 120.200 -0.006 0.000 2.462 59 E HA 0.247 4.597 4.350 -0.000 0.000 0.255 59 E C 1.176 177.759 176.600 -0.029 0.000 1.311 59 E CA -0.348 56.039 56.400 -0.023 0.000 1.629 59 E CB 0.644 30.320 29.700 -0.041 0.000 1.510 59 E HN -0.189 nan 8.360 nan 0.000 0.438 60 R N 0.696 121.187 120.500 -0.014 0.000 2.153 60 R HA 0.041 4.381 4.340 -0.000 0.000 0.218 60 R C 2.046 178.339 176.300 -0.012 0.000 1.072 60 R CA 0.933 57.027 56.100 -0.010 0.000 0.990 60 R CB -0.401 29.898 30.300 -0.000 0.000 0.889 60 R HN 0.369 nan 8.270 nan 0.000 0.452 61 A N 1.798 124.611 122.820 -0.012 0.000 1.917 61 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 61 A C 2.129 179.704 177.584 -0.015 0.000 1.182 61 A CA 1.328 53.358 52.037 -0.011 0.000 0.633 61 A CB -0.452 18.542 19.000 -0.009 0.000 0.819 61 A HN 0.099 nan 8.150 nan 0.000 0.448 62 I N -0.460 120.092 120.570 -0.029 0.000 2.142 62 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 62 I C 2.569 178.671 176.117 -0.025 0.000 1.078 62 I CA 1.218 62.496 61.300 -0.037 0.000 1.343 62 I CB -1.182 36.776 38.000 -0.071 0.000 1.046 62 I HN 0.362 nan 8.210 nan 0.000 0.405 63 L N 0.188 121.397 121.223 -0.025 0.000 1.989 63 L HA -0.275 4.065 4.340 -0.000 0.000 0.211 63 L C 2.661 179.545 176.870 0.025 0.000 1.071 63 L CA 1.690 56.533 54.840 0.004 0.000 0.749 63 L CB -0.320 41.743 42.059 0.007 0.000 0.890 63 L HN 0.186 nan 8.230 nan 0.000 0.431 64 L N 0.118 121.348 121.223 0.011 0.000 2.043 64 L HA -0.307 4.032 4.340 -0.000 0.000 0.212 64 L C 2.209 179.086 176.870 0.012 0.000 1.075 64 L CA 2.149 56.995 54.840 0.009 0.000 0.752 64 L CB -1.056 41.004 42.059 0.002 0.000 0.891 64 L HN 0.367 nan 8.230 nan 0.000 0.432 65 D N -1.565 118.840 120.400 0.008 0.000 2.117 65 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 65 D C 2.345 178.656 176.300 0.019 0.000 0.982 65 D CA 1.088 55.093 54.000 0.008 0.000 0.828 65 D CB 0.142 40.943 40.800 0.002 0.000 0.967 65 D HN 0.089 nan 8.370 nan 0.000 0.464 66 V N -0.546 119.386 119.914 0.030 0.000 2.379 66 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 66 V C 2.188 178.340 176.094 0.097 0.000 1.044 66 V CA 1.329 63.663 62.300 0.057 0.000 1.036 66 V CB -0.176 31.677 31.823 0.050 0.000 0.664 66 V HN 0.156 nan 8.190 nan 0.000 0.453 67 V N 0.878 120.851 119.914 0.098 0.000 2.287 67 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 67 V C 2.902 178.999 176.094 0.005 0.000 1.053 67 V CA 2.347 64.688 62.300 0.069 0.000 1.027 67 V CB -1.317 30.526 31.823 0.034 0.000 0.646 67 V HN 0.669 nan 8.190 nan 0.000 0.447 68 A N -0.174 122.648 122.820 0.002 0.000 1.978 68 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 68 A C 2.342 179.916 177.584 -0.016 0.000 1.170 68 A CA 1.694 53.723 52.037 -0.013 0.000 0.636 68 A CB -0.457 18.540 19.000 -0.004 0.000 0.810 68 A HN 0.543 nan 8.150 nan 0.000 0.448 69 R N -0.709 119.791 120.500 0.000 0.000 2.115 69 R HA -0.032 4.308 4.340 -0.000 0.000 0.226 69 R C 1.965 178.251 176.300 -0.022 0.000 1.100 69 R CA 1.333 57.431 56.100 -0.003 0.000 0.980 69 R CB -0.572 29.736 30.300 0.013 0.000 0.875 69 R HN 0.423 nan 8.270 nan 0.000 0.445 70 V N 1.306 121.214 119.914 -0.010 0.000 2.358 70 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 70 V C 2.472 178.471 176.094 -0.159 0.000 1.047 70 V CA 1.807 64.082 62.300 -0.042 0.000 1.035 70 V CB -0.636 31.192 31.823 0.007 0.000 0.658 70 V HN 0.334 nan 8.190 nan 0.000 0.452 71 A N 0.879 123.609 122.820 -0.149 0.000 2.070 71 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 71 A C 2.094 179.522 177.584 -0.259 0.000 1.159 71 A CA 1.667 53.584 52.037 -0.200 0.000 0.656 71 A CB -0.407 18.525 19.000 -0.113 0.000 0.800 71 A HN 0.813 nan 8.150 nan 0.000 0.453 72 E N -1.867 118.226 120.200 -0.179 0.000 2.474 72 E HA 0.060 4.410 4.350 -0.000 0.000 0.194 72 E C 1.440 177.936 176.600 -0.173 0.000 1.041 72 E CA -0.063 56.271 56.400 -0.109 0.000 0.874 72 E CB 0.122 29.815 29.700 -0.011 0.000 0.914 72 E HN 0.378 nan 8.360 nan 0.000 0.498 73 R N 0.378 120.678 120.500 -0.333 0.000 2.492 73 R HA 0.259 4.599 4.340 -0.000 0.000 0.219 73 R C -0.112 175.910 176.300 -0.463 0.000 0.886 73 R CA 0.189 56.135 56.100 -0.258 0.000 1.003 73 R CB 1.456 31.701 30.300 -0.091 0.000 1.345 73 R HN -0.010 nan 8.270 nan 0.000 0.631 74 V N 2.191 121.735 119.914 -0.616 0.000 2.417 74 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 74 V C -0.272 175.403 176.094 -0.697 0.000 1.024 74 V CA -0.404 61.621 62.300 -0.459 0.000 0.861 74 V CB 1.311 33.013 31.823 -0.202 0.000 0.985 74 V HN 0.063 nan 8.190 nan 0.000 0.436 75 F N 4.966 124.916 119.950 0.000 0.000 2.837 75 F HA 0.469 4.996 4.527 -0.000 0.000 0.298 75 F C 0.591 176.383 175.800 -0.013 0.000 1.161 75 F CA -0.353 57.642 58.000 -0.009 0.000 1.353 75 F CB 0.193 39.191 39.000 -0.004 0.000 0.951 75 F HN 0.384 nan 8.300 nan 0.000 0.508 76 I N -2.414 118.186 120.570 0.050 0.000 2.707 76 I HA 0.674 4.844 4.170 -0.000 0.000 0.309 76 I C -2.586 173.518 176.117 -0.022 0.000 1.001 76 I CA -2.808 58.509 61.300 0.029 0.000 1.129 76 I CB 0.932 38.944 38.000 0.019 0.000 1.308 76 I HN -0.242 nan 8.210 nan 0.000 0.466 77 P HA 0.146 nan 4.420 nan 0.000 0.266 77 P C -1.007 176.232 177.300 -0.101 0.000 1.195 77 P CA -0.056 63.013 63.100 -0.052 0.000 0.768 77 P CB 0.486 32.165 31.700 -0.035 0.000 0.838 78 L N 3.381 124.521 121.223 -0.138 0.000 2.349 78 L HA 0.474 4.814 4.340 -0.000 0.000 0.278 78 L C -0.651 176.110 176.870 -0.183 0.000 0.996 78 L CA 0.133 54.837 54.840 -0.227 0.000 0.825 78 L CB 1.492 43.364 42.059 -0.311 0.000 1.243 78 L HN 0.220 nan 8.230 nan 0.000 0.412 79 T N 4.544 119.000 114.554 -0.163 0.000 2.771 79 T HA 0.642 4.992 4.350 -0.000 0.000 0.281 79 T C -0.697 173.960 174.700 -0.072 0.000 0.982 79 T CA -0.337 61.707 62.100 -0.094 0.000 0.978 79 T CB 1.388 70.228 68.868 -0.046 0.000 0.930 79 T HN 0.345 nan 8.240 nan 0.000 0.447 80 V N 2.873 122.761 119.914 -0.043 0.000 2.495 80 V HA 0.866 4.986 4.120 -0.000 0.000 0.298 80 V C 0.562 176.674 176.094 0.030 0.000 1.031 80 V CA -0.483 61.829 62.300 0.020 0.000 0.871 80 V CB 1.696 33.526 31.823 0.012 0.000 0.988 80 V HN 1.039 nan 8.190 nan 0.000 0.432 81 G N 1.791 110.629 108.800 0.062 0.000 2.733 81 G HA2 0.755 4.715 3.960 -0.000 0.000 0.288 81 G HA3 0.755 4.715 3.960 -0.000 0.000 0.288 81 G C -0.169 174.765 174.900 0.057 0.000 1.373 81 G CA -0.567 44.563 45.100 0.049 0.000 0.895 81 G HN 1.554 nan 8.290 nan 0.000 0.479 82 G N -1.629 107.200 108.800 0.047 0.000 2.798 82 G HA2 0.483 4.443 3.960 -0.000 0.000 0.658 82 G HA3 0.483 4.443 3.960 -0.000 0.000 0.658 82 G C 0.910 175.834 174.900 0.039 0.000 1.148 82 G CA 0.712 45.840 45.100 0.046 0.000 1.200 82 G HN 2.584 nan 8.290 nan 0.000 0.519 83 G N -0.856 107.966 108.800 0.037 0.000 2.221 83 G HA2 0.038 3.998 3.960 -0.000 0.000 0.265 83 G HA3 0.038 3.998 3.960 -0.000 0.000 0.265 83 G C 0.481 175.399 174.900 0.030 0.000 1.041 83 G CA 0.509 45.629 45.100 0.032 0.000 0.807 83 G HN 1.882 nan 8.290 nan 0.000 0.502 84 V N 0.425 120.357 119.914 0.031 0.000 2.356 84 V HA 0.283 4.403 4.120 -0.000 0.000 0.258 84 V C 1.501 177.615 176.094 0.033 0.000 1.065 84 V CA 0.207 62.524 62.300 0.028 0.000 0.935 84 V CB 0.716 32.553 31.823 0.024 0.000 1.061 84 V HN 0.506 nan 8.190 nan 0.000 0.484 85 R N 2.512 123.030 120.500 0.031 0.000 2.362 85 R HA 0.244 4.583 4.340 -0.000 0.000 0.227 85 R C 0.538 176.857 176.300 0.032 0.000 0.905 85 R CA 0.368 56.487 56.100 0.031 0.000 1.067 85 R CB 0.537 30.852 30.300 0.026 0.000 1.078 85 R HN 0.763 nan 8.270 nan 0.000 0.516 86 S N -1.838 113.883 115.700 0.035 0.000 2.636 86 S HA 0.161 4.631 4.470 -0.000 0.000 0.268 86 S C 0.212 174.842 174.600 0.050 0.000 1.159 86 S CA -0.914 57.307 58.200 0.035 0.000 0.815 86 S CB 0.794 64.012 63.200 0.031 0.000 1.130 86 S HN 0.034 nan 8.310 nan 0.000 0.471 87 L N 0.842 122.093 121.223 0.046 0.000 2.265 87 L HA -0.033 4.307 4.340 -0.000 0.000 0.215 87 L C 2.174 179.122 176.870 0.130 0.000 1.117 87 L CA 1.608 56.495 54.840 0.078 0.000 0.782 87 L CB -0.413 41.636 42.059 -0.017 0.000 0.914 87 L HN 0.825 nan 8.230 nan 0.000 0.441 88 E N -0.376 119.876 120.200 0.085 0.000 2.028 88 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 88 E C 1.840 178.479 176.600 0.065 0.000 0.984 88 E CA 1.211 57.660 56.400 0.083 0.000 0.800 88 E CB -0.139 29.594 29.700 0.056 0.000 0.758 88 E HN 0.369 nan 8.360 nan 0.000 0.448 89 D N 0.526 120.954 120.400 0.046 0.000 2.116 89 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 89 D C 1.896 178.197 176.300 0.003 0.000 0.998 89 D CA 1.704 55.719 54.000 0.024 0.000 0.836 89 D CB -0.256 40.557 40.800 0.023 0.000 0.951 89 D HN 0.205 nan 8.370 nan 0.000 0.449 90 A N 1.130 123.956 122.820 0.009 0.000 1.858 90 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 90 A C 2.203 179.678 177.584 -0.181 0.000 1.190 90 A CA 1.981 53.971 52.037 -0.078 0.000 0.617 90 A CB -0.648 18.337 19.000 -0.025 0.000 0.827 90 A HN 0.186 nan 8.150 nan 0.000 0.443 91 R N 0.057 120.541 120.500 -0.027 0.000 2.103 91 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 91 R C 2.089 178.363 176.300 -0.044 0.000 1.142 91 R CA 2.171 58.271 56.100 0.001 0.000 0.960 91 R CB -0.300 30.148 30.300 0.248 0.000 0.858 91 R HN 0.544 nan 8.270 nan 0.000 0.439 92 K N 0.169 120.561 120.400 -0.013 0.000 2.026 92 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 92 K C 2.200 178.773 176.600 -0.044 0.000 1.048 92 K CA 1.691 57.970 56.287 -0.014 0.000 0.929 92 K CB -0.193 32.308 32.500 0.001 0.000 0.713 92 K HN 0.222 nan 8.250 nan 0.000 0.439 93 L N 0.863 122.046 121.223 -0.068 0.000 2.017 93 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 93 L C 2.352 179.152 176.870 -0.117 0.000 1.073 93 L CA 1.135 55.928 54.840 -0.078 0.000 0.745 93 L CB -0.371 41.642 42.059 -0.077 0.000 0.894 93 L HN 0.164 nan 8.230 nan 0.000 0.432 94 L N -1.096 120.008 121.223 -0.199 0.000 2.093 94 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 94 L C 2.388 179.176 176.870 -0.137 0.000 1.085 94 L CA 0.628 55.328 54.840 -0.234 0.000 0.755 94 L CB -0.381 41.391 42.059 -0.479 0.000 0.904 94 L HN 0.227 nan 8.230 nan 0.000 0.435 95 L N -0.852 120.312 121.223 -0.099 0.000 2.201 95 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 95 L C 2.542 179.394 176.870 -0.030 0.000 1.105 95 L CA 1.417 56.234 54.840 -0.039 0.000 0.775 95 L CB -0.698 41.356 42.059 -0.008 0.000 0.913 95 L HN 0.097 nan 8.230 nan 0.000 0.440 96 S N -1.157 114.520 115.700 -0.039 0.000 2.461 96 S HA 0.199 4.669 4.470 -0.000 0.000 0.228 96 S C 1.545 176.123 174.600 -0.036 0.000 1.005 96 S CA 0.932 59.115 58.200 -0.028 0.000 0.942 96 S CB 0.234 63.420 63.200 -0.023 0.000 0.776 96 S HN 0.594 nan 8.310 nan 0.000 0.514 97 G N 0.103 108.870 108.800 -0.054 0.000 2.870 97 G HA2 0.138 4.098 3.960 -0.000 0.000 0.216 97 G HA3 0.138 4.098 3.960 -0.000 0.000 0.216 97 G C 0.059 174.904 174.900 -0.092 0.000 0.973 97 G CA -0.199 44.863 45.100 -0.064 0.000 0.807 97 G HN 0.639 nan 8.290 nan 0.000 0.573 98 A N 0.340 123.098 122.820 -0.103 0.000 2.386 98 A HA 0.603 4.923 4.320 -0.000 0.000 0.248 98 A C 0.892 178.408 177.584 -0.113 0.000 1.082 98 A CA 0.745 52.708 52.037 -0.124 0.000 0.789 98 A CB 0.443 19.371 19.000 -0.119 0.000 1.025 98 A HN 0.119 nan 8.150 nan 0.000 0.490 99 D N 0.031 120.367 120.400 -0.106 0.000 2.431 99 D HA 0.117 4.756 4.640 -0.000 0.000 0.227 99 D C -0.101 176.152 176.300 -0.078 0.000 1.030 99 D CA 0.984 54.937 54.000 -0.079 0.000 0.897 99 D CB 0.401 41.166 40.800 -0.059 0.000 1.058 99 D HN 0.595 nan 8.370 nan 0.000 0.500 100 K N 0.757 121.107 120.400 -0.083 0.000 2.477 100 K HA 0.516 4.836 4.320 -0.000 0.000 0.255 100 K C -0.768 175.789 176.600 -0.072 0.000 0.952 100 K CA -0.852 55.395 56.287 -0.067 0.000 0.826 100 K CB 3.481 35.954 32.500 -0.044 0.000 1.331 100 K HN -0.208 nan 8.250 nan 0.000 0.437 101 V N -1.946 117.932 119.914 -0.061 0.000 2.628 101 V HA 0.599 4.719 4.120 -0.000 0.000 0.306 101 V C -0.440 175.645 176.094 -0.016 0.000 1.045 101 V CA -0.709 61.564 62.300 -0.045 0.000 0.905 101 V CB 1.768 33.556 31.823 -0.059 0.000 0.997 101 V HN 0.710 nan 8.190 nan 0.000 0.436 102 S N 2.757 118.456 115.700 -0.001 0.000 2.422 102 S HA 0.676 5.146 4.470 -0.000 0.000 0.308 102 S C -0.364 174.251 174.600 0.026 0.000 1.097 102 S CA -0.404 57.803 58.200 0.012 0.000 1.099 102 S CB 0.714 63.925 63.200 0.018 0.000 0.976 102 S HN 1.661 nan 8.310 nan 0.000 0.471 103 V N 4.246 124.179 119.914 0.033 0.000 2.532 103 V HA 0.706 4.826 4.120 -0.000 0.000 0.295 103 V C 0.218 176.360 176.094 0.079 0.000 1.041 103 V CA -0.632 61.700 62.300 0.055 0.000 0.926 103 V CB 1.619 33.479 31.823 0.062 0.000 0.992 103 V HN 0.832 nan 8.190 nan 0.000 0.457 104 N N 2.306 121.061 118.700 0.092 0.000 2.504 104 N HA 0.162 4.902 4.740 -0.000 0.000 0.115 104 N C 1.600 177.183 175.510 0.122 0.000 1.699 104 N CA 0.640 53.761 53.050 0.118 0.000 1.209 104 N CB 0.709 39.246 38.487 0.082 0.000 0.989 104 N HN 0.606 nan 8.380 nan 0.000 0.366 105 S N 1.032 116.776 115.700 0.073 0.000 2.381 105 S HA -0.188 4.282 4.470 -0.000 0.000 0.230 105 S C 1.877 176.498 174.600 0.035 0.000 1.052 105 S CA 1.951 60.174 58.200 0.037 0.000 1.068 105 S CB -0.720 62.493 63.200 0.022 0.000 0.918 105 S HN 0.629 nan 8.310 nan 0.000 0.448 106 A N 1.110 123.960 122.820 0.050 0.000 1.972 106 A HA 0.119 4.439 4.320 -0.000 0.000 0.219 106 A C 2.319 179.947 177.584 0.073 0.000 1.169 106 A CA 1.713 53.778 52.037 0.048 0.000 0.635 106 A CB -0.913 18.115 19.000 0.047 0.000 0.810 106 A HN 0.551 nan 8.150 nan 0.000 0.446 107 A N -0.662 122.236 122.820 0.130 0.000 1.929 107 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 107 A C 2.203 179.941 177.584 0.257 0.000 1.176 107 A CA 1.538 53.710 52.037 0.225 0.000 0.628 107 A CB -0.720 18.462 19.000 0.304 0.000 0.816 107 A HN 0.320 nan 8.150 nan 0.000 0.444 108 V N -0.042 119.930 119.914 0.098 0.000 2.237 108 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 108 V C 2.623 178.618 176.094 -0.164 0.000 1.046 108 V CA 2.258 64.400 62.300 -0.263 0.000 1.007 108 V CB -0.787 30.839 31.823 -0.330 0.000 0.638 108 V HN 0.439 nan 8.190 nan 0.000 0.445 109 R N -0.067 120.384 120.500 -0.082 0.000 2.170 109 R HA -0.076 4.264 4.340 -0.000 0.000 0.242 109 R C 1.688 177.976 176.300 -0.020 0.000 1.145 109 R CA 1.177 57.245 56.100 -0.053 0.000 0.984 109 R CB -0.374 29.909 30.300 -0.027 0.000 0.869 109 R HN 0.421 nan 8.270 nan 0.000 0.455 110 R N -0.411 120.100 120.500 0.019 0.000 2.837 110 R HA 0.119 4.459 4.340 -0.000 0.000 0.245 110 R C -2.178 174.180 176.300 0.096 0.000 1.712 110 R CA -1.113 55.013 56.100 0.043 0.000 1.539 110 R CB 0.843 31.161 30.300 0.031 0.000 1.490 110 R HN -0.036 nan 8.270 nan 0.000 0.667 111 P HA -0.232 nan 4.420 nan 0.000 0.218 111 P C 0.181 177.566 177.300 0.141 0.000 1.147 111 P CA 1.425 64.682 63.100 0.261 0.000 0.827 111 P CB 0.355 32.252 31.700 0.327 0.000 0.778 112 E N -0.888 119.365 120.200 0.088 0.000 2.401 112 E HA -0.135 4.215 4.350 -0.000 0.000 0.199 112 E C 1.923 178.541 176.600 0.030 0.000 1.023 112 E CA 0.162 56.591 56.400 0.048 0.000 0.859 112 E CB -0.532 29.188 29.700 0.033 0.000 0.780 112 E HN 0.181 nan 8.360 nan 0.000 0.523 113 L N 0.925 122.176 121.223 0.046 0.000 2.093 113 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 113 L C 1.831 178.714 176.870 0.022 0.000 1.085 113 L CA 1.325 56.183 54.840 0.029 0.000 0.755 113 L CB -0.178 41.911 42.059 0.051 0.000 0.904 113 L HN 0.073 nan 8.230 nan 0.000 0.435 114 I N -0.012 120.579 120.570 0.035 0.000 2.099 114 I HA -0.307 3.863 4.170 -0.000 0.000 0.239 114 I C 2.676 178.790 176.117 -0.005 0.000 1.066 114 I CA 1.607 62.913 61.300 0.010 0.000 1.324 114 I CB -1.627 36.362 38.000 -0.019 0.000 1.037 114 I HN 0.442 nan 8.210 nan 0.000 0.401 115 R N 1.498 121.994 120.500 -0.007 0.000 2.117 115 R HA -0.206 4.134 4.340 -0.000 0.000 0.243 115 R C 1.994 178.269 176.300 -0.042 0.000 1.143 115 R CA 1.798 57.888 56.100 -0.016 0.000 0.968 115 R CB -0.176 30.120 30.300 -0.006 0.000 0.863 115 R HN 0.520 nan 8.270 nan 0.000 0.444 116 E N 0.510 120.668 120.200 -0.070 0.000 2.051 116 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 116 E C 2.269 178.709 176.600 -0.266 0.000 0.991 116 E CA 1.416 57.708 56.400 -0.180 0.000 0.799 116 E CB -0.184 29.403 29.700 -0.189 0.000 0.748 116 E HN 0.352 nan 8.360 nan 0.000 0.449 117 L N 0.763 121.918 121.223 -0.112 0.000 2.017 117 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 117 L C 2.660 179.550 176.870 0.032 0.000 1.073 117 L CA 1.107 55.958 54.840 0.018 0.000 0.745 117 L CB -0.532 41.615 42.059 0.148 0.000 0.894 117 L HN 0.125 nan 8.230 nan 0.000 0.432 118 A N -0.775 122.058 122.820 0.022 0.000 1.972 118 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 118 A C 2.056 179.642 177.584 0.003 0.000 1.169 118 A CA 1.802 53.857 52.037 0.030 0.000 0.635 118 A CB -0.505 18.501 19.000 0.011 0.000 0.810 118 A HN 0.394 nan 8.150 nan 0.000 0.446 119 D N -1.439 118.947 120.400 -0.023 0.000 2.144 119 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 119 D C 1.659 177.985 176.300 0.043 0.000 0.978 119 D CA 1.214 55.225 54.000 0.019 0.000 0.833 119 D CB -0.108 40.723 40.800 0.050 0.000 0.961 119 D HN 0.740 nan 8.370 nan 0.000 0.470 120 H N -1.621 117.238 119.070 -0.351 0.000 2.370 120 H HA 0.028 4.584 4.556 -0.000 0.000 0.304 120 H C 1.386 176.348 175.328 -0.610 0.000 1.055 120 H CA 0.553 56.237 56.048 -0.607 0.000 1.373 120 H CB 0.243 29.377 29.762 -1.047 0.000 1.423 120 H HN 0.133 nan 8.280 nan 0.000 0.533 121 F N 0.193 120.222 119.950 0.130 0.000 2.721 121 F HA 0.339 4.866 4.527 -0.000 0.000 0.301 121 F C 1.153 176.975 175.800 0.037 0.000 1.096 121 F CA 0.297 58.336 58.000 0.065 0.000 1.308 121 F CB 1.011 40.040 39.000 0.048 0.000 1.086 121 F HN 0.170 nan 8.300 nan 0.000 0.587 122 G N 0.619 109.503 108.800 0.139 0.000 2.675 122 G HA2 0.104 4.064 3.960 -0.000 0.000 0.686 122 G HA3 0.104 4.064 3.960 -0.000 0.000 0.686 122 G C 0.554 175.504 174.900 0.084 0.000 1.215 122 G CA -0.664 44.489 45.100 0.089 0.000 0.777 122 G HN 0.360 nan 8.290 nan 0.000 0.638 123 A N 0.343 123.189 122.820 0.044 0.000 1.940 123 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 123 A C 2.291 179.890 177.584 0.026 0.000 1.176 123 A CA 2.531 54.584 52.037 0.026 0.000 0.631 123 A CB -0.458 18.546 19.000 0.006 0.000 0.814 123 A HN 1.420 nan 8.150 nan 0.000 0.446 124 Q N -0.110 119.707 119.800 0.029 0.000 2.541 124 Q HA 0.277 4.617 4.340 -0.000 0.000 0.215 124 Q C 1.311 177.324 176.000 0.022 0.000 0.977 124 Q CA 1.155 56.970 55.803 0.019 0.000 0.934 124 Q CB -0.690 28.059 28.738 0.018 0.000 0.988 124 Q HN 0.586 nan 8.270 nan 0.000 0.521 125 A N -0.246 122.602 122.820 0.046 0.000 2.390 125 A HA 0.356 4.676 4.320 -0.000 0.000 0.232 125 A C 0.012 177.611 177.584 0.025 0.000 1.233 125 A CA -0.317 51.740 52.037 0.033 0.000 0.907 125 A CB 0.819 19.863 19.000 0.073 0.000 0.967 125 A HN 0.133 nan 8.150 nan 0.000 0.512 126 V N 1.290 121.224 119.914 0.032 0.000 2.357 126 V HA 0.379 4.499 4.120 -0.000 0.000 0.284 126 V C -0.648 175.441 176.094 -0.009 0.000 1.018 126 V CA -0.521 61.791 62.300 0.020 0.000 0.841 126 V CB 1.363 33.206 31.823 0.034 0.000 0.991 126 V HN 0.056 nan 8.190 nan 0.000 0.437 127 V N 6.315 126.221 119.914 -0.014 0.000 2.384 127 V HA 0.425 4.545 4.120 -0.000 0.000 0.287 127 V C -0.304 175.774 176.094 -0.027 0.000 1.020 127 V CA -0.593 61.692 62.300 -0.025 0.000 0.850 127 V CB 1.740 33.551 31.823 -0.019 0.000 0.987 127 V HN 0.690 nan 8.190 nan 0.000 0.436 128 L N 5.747 126.936 121.223 -0.056 0.000 2.257 128 L HA 0.790 5.130 4.340 -0.000 0.000 0.290 128 L C 0.410 177.256 176.870 -0.041 0.000 1.044 128 L CA 0.088 54.889 54.840 -0.065 0.000 0.810 128 L CB 0.832 42.786 42.059 -0.174 0.000 1.193 128 L HN 0.723 nan 8.230 nan 0.000 0.425 129 A N 6.739 129.566 122.820 0.012 0.000 2.301 129 A HA 0.740 5.060 4.320 -0.000 0.000 0.298 129 A C -0.510 177.115 177.584 0.067 0.000 1.185 129 A CA -0.401 51.651 52.037 0.025 0.000 0.830 129 A CB 0.194 19.214 19.000 0.033 0.000 1.112 129 A HN 0.724 nan 8.150 nan 0.000 0.508 130 I N 2.368 122.964 120.570 0.042 0.000 2.447 130 I HA 0.269 4.439 4.170 -0.000 0.000 0.287 130 I C -1.172 174.955 176.117 0.017 0.000 1.023 130 I CA -0.641 60.705 61.300 0.078 0.000 1.083 130 I CB 2.181 40.221 38.000 0.067 0.000 1.245 130 I HN 0.535 nan 8.210 nan 0.000 0.434 131 D N 6.371 126.784 120.400 0.022 0.000 2.303 131 D HA 0.633 5.273 4.640 -0.000 0.000 0.236 131 D C -0.530 175.729 176.300 -0.068 0.000 1.068 131 D CA -0.084 53.899 54.000 -0.028 0.000 0.830 131 D CB 2.413 43.210 40.800 -0.004 0.000 1.109 131 D HN 0.578 nan 8.370 nan 0.000 0.496 132 A N 2.811 125.532 122.820 -0.165 0.000 2.413 132 A HA 0.765 5.085 4.320 -0.000 0.000 0.307 132 A C -0.486 176.872 177.584 -0.377 0.000 1.087 132 A CA -0.793 51.082 52.037 -0.270 0.000 0.750 132 A CB 2.026 20.809 19.000 -0.362 0.000 1.296 132 A HN 0.473 nan 8.150 nan 0.000 0.423 133 R N 0.860 121.094 120.500 -0.444 0.000 2.686 133 R HA 0.420 4.760 4.340 -0.000 0.000 0.283 133 R C -1.847 174.289 176.300 -0.275 0.000 0.978 133 R CA -0.573 55.302 56.100 -0.375 0.000 0.897 133 R CB 1.253 31.251 30.300 -0.503 0.000 1.192 133 R HN 0.770 nan 8.270 nan 0.000 0.457 134 W N 3.974 125.254 121.300 -0.034 0.000 2.356 134 W HA 0.246 4.906 4.660 -0.000 0.000 0.311 134 W C 0.844 177.415 176.519 0.086 0.000 1.328 134 W CA -0.213 57.148 57.345 0.025 0.000 1.251 134 W CB 0.643 30.109 29.460 0.010 0.000 1.280 134 W HN 0.162 nan 8.180 nan 0.000 0.524 135 R N 4.399 125.155 120.500 0.427 0.000 2.666 135 R HA 0.370 4.709 4.340 -0.000 0.000 0.275 135 R C 0.927 177.437 176.300 0.349 0.000 1.266 135 R CA 0.700 57.010 56.100 0.350 0.000 1.401 135 R CB -0.407 30.124 30.300 0.384 0.000 1.145 135 R HN 0.833 nan 8.270 nan 0.000 0.581 136 G N 3.467 112.429 108.800 0.269 0.000 2.557 136 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.292 136 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.292 136 G C 0.026 175.072 174.900 0.244 0.000 1.162 136 G CA 0.559 45.774 45.100 0.191 0.000 0.964 136 G HN 0.635 nan 8.290 nan 0.000 0.541 137 D N 0.323 120.877 120.400 0.256 0.000 2.755 137 D HA 0.532 5.172 4.640 -0.000 0.000 0.257 137 D C -0.583 176.038 176.300 0.535 0.000 1.291 137 D CA -0.069 54.093 54.000 0.269 0.000 0.836 137 D CB 0.117 40.985 40.800 0.113 0.000 1.059 137 D HN 0.299 nan 8.370 nan 0.000 0.486 138 F N 1.961 122.194 119.950 0.471 0.000 2.499 138 F HA 0.424 4.951 4.527 0.000 0.000 0.333 138 F C -2.599 173.342 175.800 0.235 0.000 1.138 138 F CA -2.813 55.410 58.000 0.370 0.000 0.945 138 F CB 1.913 41.048 39.000 0.224 0.000 1.181 138 F HN -0.162 nan 8.300 nan 0.000 0.435 139 P HA 0.103 nan 4.420 nan 0.000 0.283 139 P C -1.076 175.707 177.300 -0.862 0.000 1.412 139 P CA -0.000 62.450 63.100 -1.083 0.000 0.912 139 P CB 0.980 31.860 31.700 -1.367 0.000 1.132 140 E N 3.270 123.254 120.200 -0.360 0.000 2.200 140 E HA 0.254 4.604 4.350 -0.000 0.000 0.283 140 E C -0.501 176.142 176.600 0.071 0.000 1.015 140 E CA -0.872 55.535 56.400 0.010 0.000 0.819 140 E CB 1.066 31.056 29.700 0.484 0.000 1.081 140 E HN 0.119 nan 8.360 nan 0.000 0.397 141 V N 4.807 124.742 119.914 0.035 0.000 2.585 141 V HA 0.054 4.174 4.120 -0.000 0.000 0.296 141 V C -0.339 175.857 176.094 0.170 0.000 1.035 141 V CA 0.240 62.570 62.300 0.051 0.000 1.084 141 V CB 0.405 32.190 31.823 -0.063 0.000 0.953 141 V HN 0.663 nan 8.190 nan 0.000 0.483 142 H N 1.818 120.847 119.070 -0.068 0.000 2.572 142 H HA 0.705 5.261 4.556 -0.000 0.000 0.359 142 H C -0.069 175.231 175.328 -0.045 0.000 1.134 142 H CA -0.469 55.548 56.048 -0.051 0.000 1.187 142 H CB 1.912 31.651 29.762 -0.038 0.000 1.597 142 H HN 0.577 nan 8.280 nan 0.000 0.524 143 V N -0.917 119.011 119.914 0.024 0.000 3.284 143 V HA 0.840 4.960 4.120 -0.000 0.000 0.309 143 V C 0.450 176.556 176.094 0.020 0.000 1.190 143 V CA -0.901 61.403 62.300 0.006 0.000 1.038 143 V CB 0.979 32.776 31.823 -0.044 0.000 1.198 143 V HN 1.105 nan 8.190 nan 0.000 0.465 144 A N 0.147 122.975 122.820 0.013 0.000 2.251 144 A HA 0.244 4.564 4.320 -0.000 0.000 0.283 144 A C 1.583 179.184 177.584 0.028 0.000 1.415 144 A CA 1.130 53.177 52.037 0.016 0.000 0.742 144 A CB -1.809 17.194 19.000 0.005 0.000 1.151 144 A HN 3.132 nan 8.150 nan 0.000 0.354 145 G N -0.639 108.180 108.800 0.032 0.000 2.273 145 G HA2 0.260 4.220 3.960 -0.000 0.000 0.280 145 G HA3 0.260 4.220 3.960 -0.000 0.000 0.280 145 G C 1.417 176.340 174.900 0.039 0.000 1.047 145 G CA 1.009 46.128 45.100 0.031 0.000 0.869 145 G HN 3.120 nan 8.290 nan 0.000 0.502 146 G N -1.540 107.296 108.800 0.060 0.000 2.295 146 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.287 146 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.287 146 G C 1.107 176.093 174.900 0.144 0.000 1.055 146 G CA 1.218 46.374 45.100 0.093 0.000 0.922 146 G HN 0.800 nan 8.290 nan 0.000 0.503 147 R N -1.376 119.199 120.500 0.124 0.000 2.167 147 R HA 0.191 4.531 4.340 -0.000 0.000 0.195 147 R C 1.121 177.453 176.300 0.055 0.000 1.027 147 R CA 0.661 56.822 56.100 0.102 0.000 1.114 147 R CB -0.023 30.304 30.300 0.044 0.000 1.075 147 R HN 0.397 nan 8.270 nan 0.000 0.538 148 V N 6.145 126.046 119.914 -0.022 0.000 2.372 148 V HA 0.193 4.313 4.120 -0.000 0.000 0.261 148 V C -2.078 173.837 176.094 -0.298 0.000 1.055 148 V CA -1.575 60.655 62.300 -0.116 0.000 0.930 148 V CB 1.092 32.866 31.823 -0.082 0.000 1.031 148 V HN 0.087 nan 8.190 nan 0.000 0.479 149 P HA 0.145 nan 4.420 nan 0.000 0.271 149 P C 0.532 177.640 177.300 -0.320 0.000 1.218 149 P CA 0.042 62.714 63.100 -0.714 0.000 0.780 149 P CB 1.110 32.484 31.700 -0.544 0.000 0.901 150 T N -3.071 111.339 114.554 -0.240 0.000 3.040 150 T HA 0.307 4.657 4.350 -0.000 0.000 0.266 150 T C 1.260 175.909 174.700 -0.085 0.000 1.005 150 T CA 0.548 62.555 62.100 -0.155 0.000 0.906 150 T CB -0.685 68.072 68.868 -0.185 0.000 1.082 150 T HN 0.620 nan 8.240 nan 0.000 0.531 151 G N 1.277 110.063 108.800 -0.024 0.000 2.155 151 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.257 151 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.257 151 G C -0.230 174.775 174.900 0.176 0.000 0.983 151 G CA 0.275 45.393 45.100 0.029 0.000 0.676 151 G HN 0.608 nan 8.290 nan 0.000 0.528 152 L N 0.512 121.829 121.223 0.156 0.000 2.312 152 L HA 0.604 4.944 4.340 -0.000 0.000 0.281 152 L C 0.603 177.598 176.870 0.209 0.000 1.070 152 L CA -1.358 53.565 54.840 0.138 0.000 0.805 152 L CB 1.133 43.120 42.059 -0.120 0.000 1.174 152 L HN 0.328 nan 8.230 nan 0.000 0.434 153 H N 3.027 122.169 119.070 0.120 0.000 2.742 153 H HA 0.331 4.887 4.556 -0.000 0.000 0.302 153 H C 1.022 176.286 175.328 -0.107 0.000 1.069 153 H CA 0.323 56.253 56.048 -0.197 0.000 1.446 153 H CB 1.219 30.945 29.762 -0.061 0.000 1.462 153 H HN 0.796 nan 8.280 nan 0.000 0.499 154 A N 4.276 126.670 122.820 -0.710 0.000 1.903 154 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 154 A C 2.271 179.667 177.584 -0.313 0.000 1.191 154 A CA 2.268 54.045 52.037 -0.433 0.000 0.638 154 A CB -0.933 17.744 19.000 -0.538 0.000 0.823 154 A HN 0.593 nan 8.150 nan 0.000 0.451 155 V N -0.314 119.279 119.914 -0.535 0.000 2.307 155 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 155 V C 2.384 178.540 176.094 0.103 0.000 1.045 155 V CA 2.213 64.457 62.300 -0.093 0.000 1.024 155 V CB -0.932 30.971 31.823 0.134 0.000 0.651 155 V HN 0.634 nan 8.190 nan 0.000 0.449 156 E N -0.800 119.583 120.200 0.305 0.000 2.072 156 E HA -0.248 4.102 4.350 -0.000 0.000 0.191 156 E C 2.004 178.740 176.600 0.227 0.000 0.985 156 E CA 1.548 58.098 56.400 0.250 0.000 0.801 156 E CB -0.241 29.631 29.700 0.286 0.000 0.750 156 E HN 0.787 nan 8.360 nan 0.000 0.452 157 W N 1.448 122.755 121.300 0.012 0.000 2.335 157 W HA -0.267 4.393 4.660 -0.000 0.000 0.311 157 W C 2.218 178.724 176.519 -0.022 0.000 1.213 157 W CA 1.302 58.640 57.345 -0.011 0.000 1.274 157 W CB -0.038 29.398 29.460 -0.039 0.000 1.148 157 W HN 0.084 nan 8.180 nan 0.000 0.498 158 A N 0.526 123.255 122.820 -0.152 0.000 1.865 158 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 158 A C 1.994 179.450 177.584 -0.214 0.000 1.191 158 A CA 2.493 54.363 52.037 -0.278 0.000 0.623 158 A CB -1.303 17.604 19.000 -0.155 0.000 0.826 158 A HN 0.175 nan 8.150 nan 0.000 0.444 159 V N 0.334 120.194 119.914 -0.090 0.000 2.332 159 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 159 V C 2.584 178.631 176.094 -0.079 0.000 1.055 159 V CA 2.555 64.820 62.300 -0.058 0.000 1.038 159 V CB -0.716 31.109 31.823 0.004 0.000 0.651 159 V HN 0.663 nan 8.190 nan 0.000 0.450 160 K N 1.177 121.540 120.400 -0.061 0.000 2.026 160 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 160 K C 2.108 178.582 176.600 -0.210 0.000 1.048 160 K CA 1.847 58.106 56.287 -0.047 0.000 0.929 160 K CB -1.173 31.408 32.500 0.134 0.000 0.713 160 K HN 0.381 nan 8.250 nan 0.000 0.439 161 G N -0.098 108.394 108.800 -0.514 0.000 2.442 161 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 161 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 161 G C 1.528 176.243 174.900 -0.309 0.000 1.141 161 G CA 1.126 45.855 45.100 -0.618 0.000 0.763 161 G HN 0.219 nan 8.290 nan 0.000 0.554 162 V N 1.272 121.046 119.914 -0.233 0.000 2.358 162 V HA -0.061 4.059 4.120 -0.000 0.000 0.246 162 V C 3.273 179.311 176.094 -0.093 0.000 1.047 162 V CA 2.597 64.813 62.300 -0.140 0.000 1.035 162 V CB -0.899 30.859 31.823 -0.108 0.000 0.658 162 V HN 0.633 nan 8.190 nan 0.000 0.452 163 E N -0.007 120.145 120.200 -0.080 0.000 2.118 163 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 163 E C 1.963 178.539 176.600 -0.039 0.000 0.992 163 E CA 1.758 58.131 56.400 -0.045 0.000 0.804 163 E CB -0.670 29.014 29.700 -0.025 0.000 0.741 163 E HN 0.666 nan 8.360 nan 0.000 0.458 164 L N -1.535 119.654 121.223 -0.056 0.000 2.395 164 L HA 0.276 4.616 4.340 -0.000 0.000 0.218 164 L C 2.032 178.879 176.870 -0.038 0.000 1.130 164 L CA 0.719 55.536 54.840 -0.039 0.000 0.826 164 L CB 0.376 42.411 42.059 -0.040 0.000 0.941 164 L HN 0.574 nan 8.230 nan 0.000 0.451 165 G N -0.818 107.951 108.800 -0.051 0.000 2.200 165 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.145 165 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.145 165 G C 0.165 175.040 174.900 -0.042 0.000 1.021 165 G CA -0.292 44.787 45.100 -0.035 0.000 0.720 165 G HN 0.326 nan 8.290 nan 0.000 0.494 166 A N 0.522 123.296 122.820 -0.076 0.000 2.409 166 A HA 0.672 4.992 4.320 -0.000 0.000 0.267 166 A C 1.537 179.083 177.584 -0.062 0.000 1.127 166 A CA 1.113 53.100 52.037 -0.082 0.000 0.795 166 A CB 0.808 19.720 19.000 -0.146 0.000 1.061 166 A HN 1.349 nan 8.150 nan 0.000 0.502 167 G N 1.013 109.789 108.800 -0.040 0.000 2.683 167 G HA2 0.323 4.283 3.960 -0.000 0.000 0.213 167 G HA3 0.323 4.283 3.960 -0.000 0.000 0.213 167 G C 0.401 175.278 174.900 -0.038 0.000 1.142 167 G CA 0.742 45.824 45.100 -0.031 0.000 0.793 167 G HN 0.804 nan 8.290 nan 0.000 0.534 168 E N -0.457 119.714 120.200 -0.048 0.000 2.380 168 E HA 0.402 4.752 4.350 -0.000 0.000 0.281 168 E C -1.644 174.918 176.600 -0.063 0.000 0.999 168 E CA -0.811 55.560 56.400 -0.048 0.000 0.800 168 E CB 1.595 31.276 29.700 -0.033 0.000 1.228 168 E HN -0.151 nan 8.360 nan 0.000 0.436 169 I N 4.045 124.575 120.570 -0.066 0.000 2.404 169 I HA 0.344 4.514 4.170 -0.000 0.000 0.293 169 I C -0.369 175.714 176.117 -0.057 0.000 0.992 169 I CA -0.700 60.553 61.300 -0.078 0.000 1.149 169 I CB 1.278 39.220 38.000 -0.097 0.000 1.315 169 I HN 0.620 nan 8.210 nan 0.000 0.446 170 L N 6.988 128.182 121.223 -0.047 0.000 2.283 170 L HA 0.394 4.734 4.340 -0.000 0.000 0.281 170 L C -0.949 175.899 176.870 -0.037 0.000 1.033 170 L CA -0.724 54.096 54.840 -0.033 0.000 0.848 170 L CB 1.121 43.171 42.059 -0.015 0.000 1.226 170 L HN 0.417 nan 8.230 nan 0.000 0.429 171 L N 4.603 125.796 121.223 -0.050 0.000 2.257 171 L HA 0.448 4.788 4.340 -0.000 0.000 0.290 171 L C -0.280 176.561 176.870 -0.049 0.000 1.044 171 L CA 0.393 55.198 54.840 -0.058 0.000 0.810 171 L CB 1.489 43.503 42.059 -0.074 0.000 1.193 171 L HN 0.433 nan 8.230 nan 0.000 0.425 172 T N 2.940 117.465 114.554 -0.047 0.000 2.770 172 T HA 0.234 4.584 4.350 -0.000 0.000 0.283 172 T C -0.153 174.504 174.700 -0.071 0.000 0.988 172 T CA -0.372 61.703 62.100 -0.042 0.000 0.957 172 T CB 1.203 70.052 68.868 -0.032 0.000 0.930 172 T HN 0.560 nan 8.240 nan 0.000 0.443 173 S N 4.580 120.246 115.700 -0.057 0.000 2.411 173 S HA 0.136 4.606 4.470 -0.000 0.000 0.304 173 S C 1.681 176.232 174.600 -0.081 0.000 1.098 173 S CA -0.850 57.305 58.200 -0.075 0.000 1.068 173 S CB -0.077 63.113 63.200 -0.017 0.000 1.032 173 S HN 0.546 nan 8.310 nan 0.000 0.511 174 M N 3.055 122.586 119.600 -0.117 0.000 2.202 174 M HA -0.075 4.405 4.480 -0.000 0.000 0.262 174 M C 1.241 177.493 176.300 -0.080 0.000 1.063 174 M CA 1.329 56.564 55.300 -0.109 0.000 1.097 174 M CB -1.032 31.469 32.600 -0.165 0.000 1.382 174 M HN 0.624 nan 8.290 nan 0.000 0.413 175 D N -0.447 119.918 120.400 -0.058 0.000 2.264 175 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 175 D C 1.940 178.224 176.300 -0.026 0.000 0.966 175 D CA 0.815 54.807 54.000 -0.013 0.000 0.864 175 D CB 0.088 40.929 40.800 0.069 0.000 0.933 175 D HN 0.351 nan 8.370 nan 0.000 0.499 176 R N 0.336 120.807 120.500 -0.048 0.000 2.307 176 R HA 0.044 4.384 4.340 -0.000 0.000 0.200 176 R C 0.115 176.341 176.300 -0.123 0.000 0.893 176 R CA -0.257 55.788 56.100 -0.092 0.000 1.042 176 R CB 0.072 30.307 30.300 -0.107 0.000 1.059 176 R HN 0.020 nan 8.270 nan 0.000 0.530 177 D N 1.244 121.584 120.400 -0.099 0.000 2.520 177 D HA 0.014 4.654 4.640 -0.000 0.000 0.243 177 D C 0.956 177.202 176.300 -0.090 0.000 1.160 177 D CA 1.452 55.393 54.000 -0.099 0.000 0.877 177 D CB 0.334 41.092 40.800 -0.070 0.000 1.150 177 D HN 0.467 nan 8.370 nan 0.000 0.494 178 G N 2.807 111.544 108.800 -0.105 0.000 2.198 178 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 178 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 178 G C 0.967 175.821 174.900 -0.077 0.000 1.025 178 G CA 1.131 46.184 45.100 -0.078 0.000 0.769 178 G HN 0.680 nan 8.290 nan 0.000 0.507 179 T N -3.790 110.698 114.554 -0.111 0.000 3.000 179 T HA 0.353 4.703 4.350 -0.000 0.000 0.248 179 T C 1.276 175.906 174.700 -0.116 0.000 1.034 179 T CA 1.042 63.082 62.100 -0.099 0.000 1.060 179 T CB 0.054 68.860 68.868 -0.103 0.000 0.983 179 T HN 0.682 nan 8.240 nan 0.000 0.482 180 K N 0.712 121.007 120.400 -0.175 0.000 3.341 180 K HA -0.173 4.147 4.320 -0.000 0.000 0.305 180 K C 0.240 176.724 176.600 -0.193 0.000 1.270 180 K CA 1.249 57.429 56.287 -0.178 0.000 0.897 180 K CB -1.335 31.118 32.500 -0.079 0.000 1.264 180 K HN 0.639 nan 8.250 nan 0.000 0.468 181 E N 0.316 120.362 120.200 -0.256 0.000 2.463 181 E HA 0.188 4.538 4.350 -0.000 0.000 0.193 181 E C 0.697 176.999 176.600 -0.497 0.000 1.041 181 E CA 0.304 56.567 56.400 -0.227 0.000 0.879 181 E CB 0.814 30.440 29.700 -0.124 0.000 0.997 181 E HN 0.487 nan 8.360 nan 0.000 0.478 182 G N 0.756 108.985 108.800 -0.952 0.000 2.539 182 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 182 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 182 G C -0.906 173.656 174.900 -0.563 0.000 1.258 182 G CA -1.132 43.286 45.100 -1.137 0.000 0.846 182 G HN 0.098 nan 8.290 nan 0.000 0.647 183 Y N 0.282 120.365 120.300 -0.361 0.000 2.426 183 Y HA 0.308 4.858 4.550 -0.000 0.000 0.344 183 Y C 1.319 177.135 175.900 -0.140 0.000 1.256 183 Y CA 0.636 58.591 58.100 -0.241 0.000 1.451 183 Y CB 0.649 38.961 38.460 -0.247 0.000 1.342 183 Y HN 0.509 nan 8.280 nan 0.000 0.600 184 D N 2.233 122.693 120.400 0.101 0.000 2.435 184 D HA 0.025 4.665 4.640 -0.000 0.000 0.230 184 D C 0.460 176.819 176.300 0.099 0.000 1.215 184 D CA 0.048 54.108 54.000 0.101 0.000 0.947 184 D CB 0.522 41.407 40.800 0.143 0.000 1.048 184 D HN 0.426 nan 8.370 nan 0.000 0.512 185 L N 4.283 125.550 121.223 0.073 0.000 2.046 185 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 185 L C 2.474 179.386 176.870 0.069 0.000 1.077 185 L CA 1.427 56.299 54.840 0.053 0.000 0.747 185 L CB -0.574 41.510 42.059 0.041 0.000 0.896 185 L HN 0.364 nan 8.230 nan 0.000 0.432 186 R N -0.965 119.589 120.500 0.091 0.000 2.088 186 R HA -0.211 4.129 4.340 -0.000 0.000 0.232 186 R C 2.164 178.598 176.300 0.223 0.000 1.136 186 R CA 1.582 57.752 56.100 0.118 0.000 0.926 186 R CB -1.106 29.220 30.300 0.044 0.000 0.837 186 R HN 0.175 nan 8.270 nan 0.000 0.429 187 L N 1.144 122.584 121.223 0.361 0.000 2.013 187 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 187 L C 2.053 178.969 176.870 0.075 0.000 1.073 187 L CA 2.109 57.093 54.840 0.241 0.000 0.753 187 L CB -0.861 41.267 42.059 0.116 0.000 0.890 187 L HN 0.202 nan 8.230 nan 0.000 0.432 188 T N -0.507 114.078 114.554 0.051 0.000 2.684 188 T HA -0.271 4.079 4.350 -0.000 0.000 0.267 188 T C 1.953 176.658 174.700 0.008 0.000 1.036 188 T CA 1.842 63.940 62.100 -0.003 0.000 1.148 188 T CB -0.339 68.508 68.868 -0.034 0.000 0.863 188 T HN 0.406 nan 8.240 nan 0.000 0.436 189 R N 0.701 121.220 120.500 0.032 0.000 2.073 189 R HA -0.015 4.325 4.340 -0.000 0.000 0.234 189 R C 2.463 178.787 176.300 0.039 0.000 1.134 189 R CA 1.515 57.635 56.100 0.034 0.000 0.952 189 R CB -0.323 30.001 30.300 0.041 0.000 0.850 189 R HN 0.375 nan 8.270 nan 0.000 0.433 190 M N -0.137 119.500 119.600 0.061 0.000 2.159 190 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 190 M C 2.143 178.463 176.300 0.033 0.000 1.063 190 M CA 1.347 56.687 55.300 0.067 0.000 1.110 190 M CB 0.036 32.705 32.600 0.115 0.000 1.374 190 M HN 0.059 nan 8.290 nan 0.000 0.411 191 V N 0.093 120.008 119.914 0.002 0.000 2.407 191 V HA -0.123 3.997 4.120 -0.000 0.000 0.245 191 V C 2.640 178.723 176.094 -0.019 0.000 1.041 191 V CA 1.704 63.988 62.300 -0.027 0.000 1.040 191 V CB -1.149 30.637 31.823 -0.062 0.000 0.671 191 V HN 0.478 nan 8.190 nan 0.000 0.455 192 A N -0.381 122.431 122.820 -0.012 0.000 1.940 192 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 192 A C 2.248 179.832 177.584 -0.000 0.000 1.176 192 A CA 2.068 54.099 52.037 -0.009 0.000 0.631 192 A CB -0.449 18.550 19.000 -0.002 0.000 0.814 192 A HN 0.588 nan 8.150 nan 0.000 0.446 193 E N -0.766 119.440 120.200 0.010 0.000 2.358 193 E HA 0.090 4.440 4.350 -0.000 0.000 0.195 193 E C 1.921 178.529 176.600 0.012 0.000 1.010 193 E CA 0.547 56.955 56.400 0.014 0.000 0.856 193 E CB -0.085 29.628 29.700 0.022 0.000 0.795 193 E HN 0.586 nan 8.360 nan 0.000 0.504 194 A N 0.728 123.555 122.820 0.011 0.000 1.975 194 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 194 A C 1.154 178.737 177.584 -0.003 0.000 1.170 194 A CA 0.716 52.760 52.037 0.012 0.000 0.656 194 A CB -0.036 18.978 19.000 0.022 0.000 0.821 194 A HN 0.161 nan 8.150 nan 0.000 0.449 195 V N -4.166 115.738 119.914 -0.016 0.000 2.850 195 V HA 0.803 4.923 4.120 -0.000 0.000 0.315 195 V C 0.700 176.780 176.094 -0.024 0.000 1.064 195 V CA -0.059 62.223 62.300 -0.029 0.000 0.979 195 V CB 1.375 33.167 31.823 -0.051 0.000 1.039 195 V HN 0.287 nan 8.190 nan 0.000 0.452 196 G N 1.308 110.092 108.800 -0.026 0.000 3.609 196 G HA2 0.492 4.452 3.960 -0.000 0.000 0.280 196 G HA3 0.492 4.452 3.960 -0.000 0.000 0.280 196 G C 0.077 174.962 174.900 -0.025 0.000 1.155 196 G CA 0.526 45.613 45.100 -0.021 0.000 0.876 196 G HN 1.367 nan 8.290 nan 0.000 0.535 197 V N -4.008 115.887 119.914 -0.032 0.000 3.074 197 V HA 0.757 4.877 4.120 -0.000 0.000 0.314 197 V C -2.841 173.235 176.094 -0.031 0.000 1.117 197 V CA -3.118 59.162 62.300 -0.034 0.000 1.014 197 V CB 1.838 33.634 31.823 -0.046 0.000 1.057 197 V HN -0.089 nan 8.190 nan 0.000 0.438 198 P HA 0.361 nan 4.420 nan 0.000 0.268 198 P C -0.874 176.409 177.300 -0.027 0.000 1.205 198 P CA 0.013 63.100 63.100 -0.021 0.000 0.771 198 P CB 0.772 32.461 31.700 -0.019 0.000 0.858 199 V N 4.501 124.402 119.914 -0.021 0.000 2.495 199 V HA 0.387 4.507 4.120 -0.000 0.000 0.298 199 V C 0.187 176.261 176.094 -0.033 0.000 1.031 199 V CA -0.495 61.784 62.300 -0.035 0.000 0.871 199 V CB 1.592 33.390 31.823 -0.041 0.000 0.988 199 V HN 0.365 nan 8.190 nan 0.000 0.432 200 I N 4.030 124.572 120.570 -0.048 0.000 2.328 200 I HA 0.581 4.751 4.170 -0.000 0.000 0.287 200 I C 0.656 176.706 176.117 -0.113 0.000 1.012 200 I CA -0.425 60.841 61.300 -0.057 0.000 1.195 200 I CB 1.551 39.534 38.000 -0.028 0.000 1.350 200 I HN 0.688 nan 8.210 nan 0.000 0.464 201 A N 4.869 127.551 122.820 -0.231 0.000 2.450 201 A HA 0.534 4.854 4.320 -0.000 0.000 0.255 201 A C 0.109 177.569 177.584 -0.208 0.000 1.096 201 A CA -0.012 51.821 52.037 -0.339 0.000 0.778 201 A CB 0.560 19.108 19.000 -0.754 0.000 1.031 201 A HN 0.641 nan 8.150 nan 0.000 0.494 202 S N 1.692 117.397 115.700 0.009 0.000 2.547 202 S HA 0.715 5.185 4.470 -0.000 0.000 0.281 202 S C -0.301 174.359 174.600 0.100 0.000 1.118 202 S CA 0.458 58.723 58.200 0.108 0.000 0.947 202 S CB 1.021 64.232 63.200 0.018 0.000 1.053 202 S HN 2.658 nan 8.310 nan 0.000 0.482 203 G N 1.878 110.681 108.800 0.005 0.000 3.439 203 G HA2 0.435 4.395 3.960 -0.000 0.000 0.686 203 G HA3 0.435 4.395 3.960 -0.000 0.000 0.686 203 G C 0.771 175.488 174.900 -0.305 0.000 1.075 203 G CA 0.256 45.277 45.100 -0.132 0.000 0.926 203 G HN 2.174 nan 8.290 nan 0.000 0.485 204 G N 0.147 108.684 108.800 -0.439 0.000 2.284 204 G HA2 0.338 4.298 3.960 -0.000 0.000 0.201 204 G HA3 0.338 4.298 3.960 -0.000 0.000 0.201 204 G C 1.130 175.554 174.900 -0.794 0.000 0.998 204 G CA 1.122 45.891 45.100 -0.552 0.000 0.651 204 G HN 2.585 nan 8.290 nan 0.000 0.489 205 A N 0.546 122.726 122.820 -1.067 0.000 2.567 205 A HA 0.574 4.894 4.320 -0.000 0.000 0.240 205 A C 1.487 178.843 177.584 -0.379 0.000 1.053 205 A CA 1.724 53.212 52.037 -0.915 0.000 0.755 205 A CB 0.348 18.783 19.000 -0.942 0.000 0.978 205 A HN 1.847 nan 8.150 nan 0.000 0.507 206 G N 2.168 110.951 108.800 -0.029 0.000 2.529 206 G HA2 0.311 4.271 3.960 -0.000 0.000 0.174 206 G HA3 0.311 4.271 3.960 -0.000 0.000 0.174 206 G C 0.422 175.419 174.900 0.162 0.000 1.373 206 G CA -0.219 44.923 45.100 0.070 0.000 0.820 206 G HN 0.675 nan 8.290 nan 0.000 0.962 207 R N -0.326 120.333 120.500 0.265 0.000 2.795 207 R HA 0.548 4.888 4.340 -0.000 0.000 0.275 207 R C 1.093 177.399 176.300 0.011 0.000 0.981 207 R CA -0.809 55.259 56.100 -0.054 0.000 0.917 207 R CB 1.650 31.724 30.300 -0.376 0.000 1.202 207 R HN -0.031 nan 8.270 nan 0.000 0.469 208 M N 0.637 120.187 119.600 -0.085 0.000 2.106 208 M HA -0.231 4.249 4.480 -0.000 0.000 0.259 208 M C 1.842 178.190 176.300 0.079 0.000 1.068 208 M CA 1.871 57.110 55.300 -0.101 0.000 1.100 208 M CB -0.224 31.996 32.600 -0.635 0.000 1.351 208 M HN 0.701 nan 8.290 nan 0.000 0.404 209 E N -0.276 119.876 120.200 -0.080 0.000 2.209 209 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 209 E C 1.727 178.412 176.600 0.142 0.000 0.993 209 E CA 1.092 57.557 56.400 0.109 0.000 0.819 209 E CB 0.038 29.733 29.700 -0.009 0.000 0.745 209 E HN 0.554 nan 8.360 nan 0.000 0.477 210 H N -0.753 118.420 119.070 0.173 0.000 2.421 210 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 210 H C 1.794 177.187 175.328 0.108 0.000 1.087 210 H CA 1.233 57.328 56.048 0.079 0.000 1.330 210 H CB -0.410 29.275 29.762 -0.128 0.000 1.388 210 H HN 0.287 nan 8.280 nan 0.000 0.526 211 F N 0.280 120.367 119.950 0.229 0.000 2.113 211 F HA -0.126 4.401 4.527 0.000 0.000 0.297 211 F C 2.509 178.259 175.800 -0.082 0.000 1.103 211 F CA 0.511 58.523 58.000 0.019 0.000 1.248 211 F CB -0.686 38.385 39.000 0.118 0.000 0.999 211 F HN 0.063 nan 8.300 nan 0.000 0.475 212 L N 0.564 122.008 121.223 0.368 0.000 2.042 212 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 212 L C 2.079 179.067 176.870 0.196 0.000 1.076 212 L CA 1.890 56.924 54.840 0.323 0.000 0.749 212 L CB -0.839 41.400 42.059 0.300 0.000 0.893 212 L HN 0.175 nan 8.230 nan 0.000 0.432 213 E N -0.429 119.860 120.200 0.149 0.000 2.051 213 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 213 E C 2.180 178.793 176.600 0.022 0.000 0.991 213 E CA 1.166 57.626 56.400 0.101 0.000 0.799 213 E CB -0.368 29.411 29.700 0.131 0.000 0.748 213 E HN 0.664 nan 8.360 nan 0.000 0.449 214 A N 0.625 123.377 122.820 -0.114 0.000 1.972 214 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 214 A C 1.910 179.372 177.584 -0.203 0.000 1.169 214 A CA 1.077 52.927 52.037 -0.311 0.000 0.635 214 A CB -0.751 17.756 19.000 -0.821 0.000 0.810 214 A HN 0.216 nan 8.150 nan 0.000 0.446 215 F N -0.413 119.526 119.950 -0.019 0.000 2.206 215 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 215 F C 2.689 178.491 175.800 0.004 0.000 1.090 215 F CA 1.083 59.081 58.000 -0.004 0.000 1.323 215 F CB -0.106 38.916 39.000 0.037 0.000 1.028 215 F HN 0.258 nan 8.300 nan 0.000 0.492 216 Q N -0.025 119.892 119.800 0.195 0.000 2.436 216 Q HA -0.018 4.322 4.340 -0.000 0.000 0.209 216 Q C 1.957 178.004 176.000 0.078 0.000 0.965 216 Q CA 0.747 56.622 55.803 0.120 0.000 0.910 216 Q CB -0.065 28.732 28.738 0.099 0.000 0.980 216 Q HN 0.371 nan 8.270 nan 0.000 0.491 217 A N -0.229 122.628 122.820 0.062 0.000 2.251 217 A HA 0.366 4.686 4.320 -0.000 0.000 0.209 217 A C 1.462 179.065 177.584 0.032 0.000 1.187 217 A CA 0.791 52.848 52.037 0.034 0.000 0.823 217 A CB 0.117 19.122 19.000 0.009 0.000 0.846 217 A HN 0.416 nan 8.150 nan 0.000 0.486 218 G N -2.028 106.805 108.800 0.054 0.000 2.231 218 G HA2 0.158 4.118 3.960 -0.000 0.000 0.206 218 G HA3 0.158 4.118 3.960 -0.000 0.000 0.206 218 G C 0.465 175.397 174.900 0.054 0.000 0.996 218 G CA -0.019 45.109 45.100 0.047 0.000 0.645 218 G HN 1.476 nan 8.290 nan 0.000 0.498 219 A N 0.462 123.318 122.820 0.059 0.000 2.477 219 A HA 0.588 4.908 4.320 -0.000 0.000 0.246 219 A C 1.187 178.899 177.584 0.213 0.000 1.078 219 A CA 0.767 52.842 52.037 0.063 0.000 0.770 219 A CB 0.338 19.288 19.000 -0.084 0.000 1.011 219 A HN 0.184 nan 8.150 nan 0.000 0.494 220 E N 0.235 120.512 120.200 0.128 0.000 2.447 220 E HA 0.309 4.659 4.350 -0.000 0.000 0.195 220 E C 0.370 177.079 176.600 0.181 0.000 1.028 220 E CA 1.084 57.543 56.400 0.099 0.000 0.876 220 E CB 0.430 30.142 29.700 0.018 0.000 0.885 220 E HN 0.778 nan 8.360 nan 0.000 0.500 221 A N 0.069 123.048 122.820 0.266 0.000 2.604 221 A HA 0.762 5.082 4.320 -0.000 0.000 0.295 221 A C -1.444 176.203 177.584 0.106 0.000 1.067 221 A CA -0.166 52.042 52.037 0.286 0.000 0.683 221 A CB 1.642 20.712 19.000 0.118 0.000 1.281 221 A HN -0.000 nan 8.150 nan 0.000 0.407 222 A N 1.022 123.906 122.820 0.107 0.000 2.343 222 A HA 0.712 5.032 4.320 -0.000 0.000 0.308 222 A C -0.919 176.730 177.584 0.108 0.000 1.092 222 A CA -0.346 51.599 52.037 -0.154 0.000 0.751 222 A CB 0.834 19.648 19.000 -0.310 0.000 1.203 222 A HN 1.646 nan 8.150 nan 0.000 0.452 223 L N 2.610 123.861 121.223 0.046 0.000 2.325 223 L HA 0.919 5.259 4.340 -0.000 0.000 0.278 223 L C -0.069 176.837 176.870 0.060 0.000 1.023 223 L CA -0.179 54.724 54.840 0.106 0.000 0.811 223 L CB 1.643 43.733 42.059 0.050 0.000 1.249 223 L HN 0.992 nan 8.230 nan 0.000 0.431 224 A N 3.006 125.802 122.820 -0.041 0.000 2.610 224 A HA 0.860 5.180 4.320 -0.000 0.000 0.291 224 A C -0.838 176.524 177.584 -0.369 0.000 1.086 224 A CA 0.133 51.970 52.037 -0.334 0.000 0.677 224 A CB 1.356 19.916 19.000 -0.733 0.000 1.278 224 A HN 0.967 nan 8.150 nan 0.000 0.414 225 A N -0.135 122.418 122.820 -0.446 0.000 1.857 225 A HA 0.521 4.841 4.320 -0.000 0.000 0.192 225 A C 1.835 178.914 177.584 -0.843 0.000 2.203 225 A CA 1.233 52.934 52.037 -0.561 0.000 1.377 225 A CB -0.958 17.943 19.000 -0.164 0.000 0.976 225 A HN 1.134 nan 8.150 nan 0.000 0.594 226 S N 0.554 116.009 115.700 -0.409 0.000 2.387 226 S HA -0.198 4.272 4.470 -0.000 0.000 0.230 226 S C 1.957 176.404 174.600 -0.255 0.000 1.035 226 S CA 2.009 60.002 58.200 -0.346 0.000 1.014 226 S CB -0.774 62.401 63.200 -0.042 0.000 0.836 226 S HN 1.037 nan 8.310 nan 0.000 0.466 227 V N -1.313 118.460 119.914 -0.234 0.000 2.720 227 V HA -0.076 4.044 4.120 -0.000 0.000 0.256 227 V C 1.612 177.698 176.094 -0.013 0.000 1.082 227 V CA 1.542 63.770 62.300 -0.119 0.000 1.101 227 V CB -1.169 30.543 31.823 -0.185 0.000 0.693 227 V HN 0.513 nan 8.190 nan 0.000 0.479 228 F N -0.540 119.294 119.950 -0.193 0.000 2.274 228 F HA 0.111 4.638 4.527 0.000 0.000 0.288 228 F C 2.799 178.565 175.800 -0.056 0.000 1.069 228 F CA 0.754 58.643 58.000 -0.186 0.000 1.343 228 F CB -0.294 38.546 39.000 -0.266 0.000 1.089 228 F HN 0.179 nan 8.300 nan 0.000 0.517 229 H N -0.060 119.102 119.070 0.153 0.000 2.390 229 H HA -0.149 4.407 4.556 -0.000 0.000 0.298 229 H C 1.435 176.803 175.328 0.066 0.000 1.106 229 H CA 1.130 57.199 56.048 0.035 0.000 1.297 229 H CB -0.974 28.521 29.762 -0.446 0.000 1.375 229 H HN 0.292 nan 8.280 nan 0.000 0.509 230 F N -0.445 119.720 119.950 0.357 0.000 2.645 230 F HA 0.286 4.813 4.527 -0.000 0.000 0.300 230 F C 1.572 177.504 175.800 0.220 0.000 1.115 230 F CA 0.021 58.169 58.000 0.247 0.000 1.355 230 F CB 0.566 39.665 39.000 0.164 0.000 1.026 230 F HN 0.198 nan 8.300 nan 0.000 0.536 231 G N 0.777 109.810 108.800 0.388 0.000 2.168 231 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 231 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 231 G C 0.944 175.965 174.900 0.202 0.000 0.997 231 G CA 0.579 45.857 45.100 0.297 0.000 0.708 231 G HN 0.476 nan 8.290 nan 0.000 0.520 232 E N -0.697 119.619 120.200 0.194 0.000 2.106 232 E HA 0.031 4.381 4.350 -0.000 0.000 0.192 232 E C 1.030 177.692 176.600 0.103 0.000 0.984 232 E CA 0.870 57.351 56.400 0.134 0.000 0.806 232 E CB 0.241 30.014 29.700 0.121 0.000 0.750 232 E HN 0.647 nan 8.360 nan 0.000 0.458 233 I N 2.558 123.209 120.570 0.134 0.000 2.493 233 I HA 0.194 4.364 4.170 -0.000 0.000 0.279 233 I C -2.507 173.671 176.117 0.102 0.000 1.045 233 I CA -2.206 59.164 61.300 0.117 0.000 1.106 233 I CB 1.991 40.084 38.000 0.154 0.000 1.216 233 I HN -0.205 nan 8.210 nan 0.000 0.459 234 P HA 0.246 nan 4.420 nan 0.000 0.276 234 P C 1.012 178.224 177.300 -0.147 0.000 1.235 234 P CA -0.117 62.945 63.100 -0.063 0.000 0.772 234 P CB 1.623 33.328 31.700 0.009 0.000 0.871 235 I N 4.478 124.863 120.570 -0.308 0.000 2.194 235 I HA -0.199 3.971 4.170 -0.000 0.000 0.246 235 I C -0.661 175.356 176.117 -0.166 0.000 1.093 235 I CA 1.740 62.831 61.300 -0.348 0.000 1.355 235 I CB -1.734 35.986 38.000 -0.468 0.000 1.046 235 I HN 0.339 nan 8.210 nan 0.000 0.413 236 P HA -0.171 nan 4.420 nan 0.000 0.218 236 P C 1.483 178.774 177.300 -0.016 0.000 1.149 236 P CA 1.272 64.350 63.100 -0.037 0.000 0.817 236 P CB 0.067 31.764 31.700 -0.006 0.000 0.785 237 K N -0.305 120.084 120.400 -0.019 0.000 2.167 237 K HA 0.000 4.320 4.320 -0.000 0.000 0.203 237 K C 1.914 178.529 176.600 0.024 0.000 1.052 237 K CA 0.767 57.059 56.287 0.008 0.000 0.956 237 K CB -1.097 31.404 32.500 0.001 0.000 0.735 237 K HN 0.012 nan 8.250 nan 0.000 0.451 238 L N 0.569 121.774 121.223 -0.031 0.000 2.017 238 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 238 L C 1.813 178.726 176.870 0.072 0.000 1.073 238 L CA 1.720 56.542 54.840 -0.030 0.000 0.745 238 L CB -0.238 41.699 42.059 -0.203 0.000 0.894 238 L HN 0.225 nan 8.230 nan 0.000 0.432 239 K N -0.488 119.921 120.400 0.016 0.000 2.057 239 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 239 K C 2.107 178.742 176.600 0.059 0.000 1.049 239 K CA 1.340 57.649 56.287 0.037 0.000 0.931 239 K CB -0.088 32.413 32.500 0.001 0.000 0.714 239 K HN 0.354 nan 8.250 nan 0.000 0.440 240 R N -0.459 120.079 120.500 0.063 0.000 2.115 240 R HA -0.145 4.195 4.340 -0.000 0.000 0.230 240 R C 2.242 178.592 176.300 0.084 0.000 1.111 240 R CA 1.230 57.366 56.100 0.060 0.000 0.976 240 R CB -0.287 30.046 30.300 0.054 0.000 0.870 240 R HN 0.299 nan 8.270 nan 0.000 0.445 241 Y N 1.570 121.875 120.300 0.008 0.000 2.163 241 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 241 Y C 1.883 177.807 175.900 0.041 0.000 1.136 241 Y CA 1.381 59.493 58.100 0.020 0.000 1.147 241 Y CB -0.314 38.155 38.460 0.015 0.000 0.987 241 Y HN -0.098 nan 8.280 nan 0.000 0.509 242 L N -0.018 121.204 121.223 -0.002 0.000 2.046 242 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 242 L C 2.843 179.665 176.870 -0.081 0.000 1.077 242 L CA 1.203 56.012 54.840 -0.052 0.000 0.747 242 L CB -1.120 41.022 42.059 0.138 0.000 0.896 242 L HN 0.366 nan 8.230 nan 0.000 0.432 243 A N 0.789 123.590 122.820 -0.032 0.000 1.865 243 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 243 A C 2.218 179.767 177.584 -0.059 0.000 1.191 243 A CA 1.995 54.016 52.037 -0.028 0.000 0.623 243 A CB -0.737 18.261 19.000 -0.004 0.000 0.826 243 A HN 0.615 nan 8.150 nan 0.000 0.444 244 E N -0.917 119.237 120.200 -0.076 0.000 2.333 244 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 244 E C 1.276 177.803 176.600 -0.121 0.000 1.007 244 E CA 1.433 57.785 56.400 -0.080 0.000 0.845 244 E CB -0.091 29.574 29.700 -0.058 0.000 0.766 244 E HN 0.325 nan 8.360 nan 0.000 0.507 245 K N -0.277 120.012 120.400 -0.185 0.000 2.404 245 K HA 0.165 4.485 4.320 -0.000 0.000 0.194 245 K C 0.821 177.366 176.600 -0.092 0.000 1.023 245 K CA 0.684 56.861 56.287 -0.185 0.000 1.094 245 K CB 0.529 32.839 32.500 -0.316 0.000 0.841 245 K HN 0.347 nan 8.250 nan 0.000 0.523 246 G N -0.267 108.493 108.800 -0.067 0.000 2.157 246 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.248 246 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.248 246 G C -0.167 174.720 174.900 -0.022 0.000 0.979 246 G CA 0.179 45.255 45.100 -0.039 0.000 0.650 246 G HN 0.096 nan 8.290 nan 0.000 0.529 247 V N 0.959 120.861 119.914 -0.020 0.000 2.509 247 V HA 0.384 4.504 4.120 -0.000 0.000 0.284 247 V C 0.830 176.931 176.094 0.012 0.000 1.047 247 V CA -0.679 61.613 62.300 -0.013 0.000 0.952 247 V CB 1.595 33.411 31.823 -0.011 0.000 0.988 247 V HN 0.424 nan 8.190 nan 0.000 0.469 248 H N 4.386 123.382 119.070 -0.123 0.000 2.944 248 H HA 0.504 5.060 4.556 -0.000 0.000 0.278 248 H C -0.495 174.745 175.328 -0.146 0.000 1.083 248 H CA -0.546 55.434 56.048 -0.114 0.000 1.479 248 H CB 0.853 30.552 29.762 -0.105 0.000 1.486 248 H HN 0.606 nan 8.280 nan 0.000 0.493 249 V N 2.571 122.544 119.914 0.099 0.000 3.001 249 V HA 0.439 4.559 4.120 -0.000 0.000 0.314 249 V C -0.215 175.891 176.094 0.019 0.000 1.099 249 V CA -1.453 60.816 62.300 -0.051 0.000 0.989 249 V CB 1.876 33.683 31.823 -0.026 0.000 1.040 249 V HN 0.781 nan 8.190 nan 0.000 0.434 250 R N 1.615 122.089 120.500 -0.043 0.000 2.210 250 R HA 0.537 4.877 4.340 -0.000 0.000 0.338 250 R C -0.231 176.074 176.300 0.007 0.000 1.062 250 R CA -0.274 55.821 56.100 -0.008 0.000 0.902 250 R CB 0.613 30.891 30.300 -0.036 0.000 1.050 250 R HN 0.933 nan 8.270 nan 0.000 0.461 251 L N 3.043 124.280 121.223 0.023 0.000 2.556 251 L HA 0.100 4.440 4.340 -0.000 0.000 0.226 251 L C 0.725 177.604 176.870 0.015 0.000 1.089 251 L CA -0.127 54.723 54.840 0.017 0.000 0.864 251 L CB -0.064 42.007 42.059 0.019 0.000 1.067 251 L HN 0.727 nan 8.230 nan 0.000 0.477 252 D N 0.000 120.410 120.400 0.017 0.000 6.856 252 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 252 D CA 0.000 54.009 54.000 0.016 0.000 0.868 252 D CB 0.000 40.809 40.800 0.016 0.000 0.688 252 D HN 0.000 nan 8.370 nan 0.000 0.683