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 2hny_1_B DATA FIRST_RESID 7 DATA SEQUENCE TVPVKLKPGM DGPKVKQWPL TEEKIKALVE ICTEMEKEGK ISKIGPENPY DATA SEQUENCE NTPVFAIKKK DSTKWRKLVD FRELNKRTQD FWXXXXXXPH PAGLKKKKSV DATA SEQUENCE TVLDVGDAYF SVPLDEDFRK YTAFTIPSIN NKTPGIRYQY NVLPQGWKGS DATA SEQUENCE PAIFQSSMTK ILEPFRKQNP DIVIYQYMDD LYVGSDLEIG QHRTKIEELR DATA SEQUENCE QHLLRWXXXX XXXXXXKEPP FLWMGYELHP DKWTVQPIVL PEKDSWTVND DATA SEQUENCE IQKLVGKLNW ASQIYPGIKV RQLCKLLRGT KALTEVIPLT EEAELELAEN DATA SEQUENCE REILKEPVHG VYYDPSKDLI AEIQKQGQGQ WTYQIYQEPF KNLKTGKYAR DATA SEQUENCE XXXXXTNDVK QLTEAVQKIT TESIVIWGKT PKFKLPIQKE TWETWWTEYW DATA SEQUENCE QATWIPEWEF VNTPPLVKLW YQ 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.733 174.700 0.055 0.000 1.109 7 T CA 0.000 62.135 62.100 0.058 0.000 1.349 7 T CB 0.000 68.905 68.868 0.061 0.000 0.612 8 V N 3.819 123.772 119.914 0.065 0.000 2.509 8 V HA 0.544 4.667 4.120 0.005 0.000 0.284 8 V C -1.844 174.289 176.094 0.065 0.000 1.047 8 V CA -1.828 60.510 62.300 0.063 0.000 0.952 8 V CB 1.422 33.291 31.823 0.077 0.000 0.988 8 V HN 0.855 nan 8.190 nan 0.000 0.469 9 P HA 0.183 nan 4.420 nan 0.000 0.271 9 P C -0.571 176.749 177.300 0.032 0.000 1.380 9 P CA 0.114 63.245 63.100 0.052 0.000 0.992 9 P CB 0.537 32.262 31.700 0.041 0.000 1.230 10 V N 4.394 124.326 119.914 0.030 0.000 2.863 10 V HA 0.463 4.586 4.120 0.005 0.000 0.307 10 V C 0.659 176.766 176.094 0.021 0.000 1.061 10 V CA -0.351 61.915 62.300 -0.057 0.000 1.024 10 V CB 1.529 33.220 31.823 -0.220 0.000 1.049 10 V HN 0.415 nan 8.190 nan 0.000 0.471 11 K N 1.863 122.260 120.400 -0.004 0.000 2.533 11 K HA 0.631 4.954 4.320 0.005 0.000 0.272 11 K C -1.511 175.194 176.600 0.175 0.000 0.985 11 K CA -0.932 55.457 56.287 0.169 0.000 0.876 11 K CB 2.457 34.992 32.500 0.058 0.000 1.452 11 K HN 0.382 nan 8.250 nan 0.000 0.439 12 L N 1.622 122.936 121.223 0.152 0.000 2.421 12 L HA 0.348 4.691 4.340 0.005 0.000 0.263 12 L C 0.385 177.235 176.870 -0.033 0.000 1.122 12 L CA -0.705 54.152 54.840 0.028 0.000 0.804 12 L CB 0.475 42.414 42.059 -0.200 0.000 1.150 12 L HN 0.396 nan 8.230 nan 0.000 0.457 13 K N 1.484 121.853 120.400 -0.051 0.000 2.527 13 K HA 0.038 4.361 4.320 0.005 0.000 0.278 13 K C -2.237 174.339 176.600 -0.041 0.000 0.981 13 K CA -1.198 55.053 56.287 -0.059 0.000 1.009 13 K CB -0.158 32.313 32.500 -0.049 0.000 0.895 13 K HN 0.267 nan 8.250 nan 0.000 0.493 14 P HA -0.155 nan 4.420 nan 0.000 0.264 14 P C 0.751 178.046 177.300 -0.008 0.000 1.179 14 P CA 1.131 64.223 63.100 -0.013 0.000 0.763 14 P CB 0.475 32.172 31.700 -0.005 0.000 0.806 15 G N 1.736 110.535 108.800 -0.001 0.000 2.435 15 G HA2 -0.334 3.629 3.960 0.005 0.000 0.245 15 G HA3 -0.334 3.629 3.960 0.005 0.000 0.245 15 G C 0.322 175.222 174.900 -0.000 0.000 1.073 15 G CA 0.198 45.301 45.100 0.005 0.000 0.638 15 G HN 0.494 nan 8.290 nan 0.000 0.521 16 M N 1.290 120.879 119.600 -0.020 0.000 2.245 16 M HA 0.414 4.897 4.480 0.005 0.000 0.344 16 M C 0.381 176.639 176.300 -0.070 0.000 1.170 16 M CA 0.102 55.379 55.300 -0.038 0.000 1.135 16 M CB 0.684 33.251 32.600 -0.055 0.000 1.574 16 M HN 0.349 nan 8.290 nan 0.000 0.452 17 D N 1.200 121.570 120.400 -0.049 0.000 2.494 17 D HA 0.538 5.181 4.640 0.005 0.000 0.259 17 D C -0.099 176.088 176.300 -0.188 0.000 1.109 17 D CA -0.259 53.719 54.000 -0.038 0.000 1.040 17 D CB 1.203 42.078 40.800 0.124 0.000 1.175 17 D HN 0.623 nan 8.370 nan 0.000 0.584 18 G N -0.105 108.517 108.800 -0.296 0.000 2.634 18 G HA2 0.383 4.346 3.960 0.005 0.000 0.255 18 G HA3 0.383 4.346 3.960 0.005 0.000 0.255 18 G C -2.225 172.643 174.900 -0.052 0.000 1.205 18 G CA -0.841 43.913 45.100 -0.576 0.000 0.884 18 G HN 0.456 nan 8.290 nan 0.000 0.549 19 P HA 0.269 nan 4.420 nan 0.000 0.275 19 P C -0.929 176.528 177.300 0.260 0.000 1.228 19 P CA -0.199 62.983 63.100 0.136 0.000 0.786 19 P CB 1.278 33.051 31.700 0.122 0.000 0.927 20 K N 1.467 121.987 120.400 0.200 0.000 3.301 20 K HA 0.268 4.591 4.320 0.005 0.000 0.170 20 K C -0.583 176.092 176.600 0.124 0.000 1.061 20 K CA -0.483 55.908 56.287 0.173 0.000 0.807 20 K CB 1.000 33.586 32.500 0.143 0.000 0.889 20 K HN 0.197 nan 8.250 nan 0.000 0.564 21 V N 1.544 121.535 119.914 0.129 0.000 2.614 21 V HA 0.101 4.224 4.120 0.005 0.000 0.291 21 V C 0.662 176.823 176.094 0.112 0.000 1.049 21 V CA -0.429 61.944 62.300 0.123 0.000 1.038 21 V CB 0.914 32.816 31.823 0.132 0.000 0.980 21 V HN 0.362 nan 8.190 nan 0.000 0.481 22 K N 2.824 123.296 120.400 0.121 0.000 2.401 22 K HA 0.155 4.478 4.320 0.005 0.000 0.278 22 K C 0.002 176.681 176.600 0.132 0.000 1.018 22 K CA -0.300 56.051 56.287 0.107 0.000 0.981 22 K CB 0.497 33.066 32.500 0.114 0.000 0.933 22 K HN 0.718 nan 8.250 nan 0.000 0.477 23 Q N 4.501 124.346 119.800 0.074 0.000 2.296 23 Q HA 0.057 4.400 4.340 0.005 0.000 0.257 23 Q C -1.427 174.632 176.000 0.098 0.000 0.942 23 Q CA -0.391 55.447 55.803 0.058 0.000 0.939 23 Q CB 0.614 29.340 28.738 -0.019 0.000 1.198 23 Q HN 0.560 nan 8.270 nan 0.000 0.429 24 W N 8.070 129.396 121.300 0.043 0.000 2.253 24 W HA 0.238 4.901 4.660 0.004 0.000 0.322 24 W C -2.178 174.364 176.519 0.038 0.000 1.342 24 W CA -1.880 55.531 57.345 0.109 0.000 1.218 24 W CB 0.794 30.433 29.460 0.298 0.000 1.205 24 W HN 0.608 nan 8.180 nan 0.000 0.551 25 P HA -0.054 nan 4.420 nan 0.000 0.263 25 P C -0.610 176.701 177.300 0.019 0.000 1.175 25 P CA 0.864 63.855 63.100 -0.181 0.000 0.761 25 P CB 0.861 32.367 31.700 -0.323 0.000 0.794 26 L N 2.097 123.309 121.223 -0.019 0.000 2.304 26 L HA 0.505 4.848 4.340 0.005 0.000 0.268 26 L C 1.223 178.055 176.870 -0.063 0.000 1.010 26 L CA -0.933 53.901 54.840 -0.010 0.000 0.813 26 L CB 1.636 43.669 42.059 -0.043 0.000 1.315 26 L HN 0.353 nan 8.230 nan 0.000 0.445 27 T N -3.753 110.750 114.554 -0.084 0.000 2.909 27 T HA 0.109 4.462 4.350 0.005 0.000 0.289 27 T C 0.755 175.387 174.700 -0.114 0.000 1.005 27 T CA -0.615 61.424 62.100 -0.101 0.000 1.084 27 T CB 1.532 70.332 68.868 -0.113 0.000 0.975 27 T HN 0.754 nan 8.240 nan 0.000 0.509 28 E N 0.376 120.518 120.200 -0.097 0.000 2.273 28 E HA -0.241 4.112 4.350 0.005 0.000 0.198 28 E C 1.770 178.290 176.600 -0.133 0.000 1.002 28 E CA 1.290 57.631 56.400 -0.099 0.000 0.828 28 E CB 0.078 29.736 29.700 -0.071 0.000 0.747 28 E HN 0.885 nan 8.360 nan 0.000 0.491 29 E N 0.063 120.171 120.200 -0.154 0.000 2.051 29 E HA -0.152 4.201 4.350 0.005 0.000 0.189 29 E C 1.660 177.993 176.600 -0.444 0.000 0.979 29 E CA 0.671 56.935 56.400 -0.227 0.000 0.803 29 E CB 0.212 29.826 29.700 -0.144 0.000 0.761 29 E HN 0.031 nan 8.360 nan 0.000 0.451 30 K N 0.472 120.631 120.400 -0.403 0.000 2.217 30 K HA -0.032 4.291 4.320 0.005 0.000 0.202 30 K C 2.115 178.511 176.600 -0.341 0.000 1.051 30 K CA 0.554 56.558 56.287 -0.472 0.000 0.952 30 K CB -0.082 32.258 32.500 -0.268 0.000 0.736 30 K HN 0.325 nan 8.250 nan 0.000 0.453 31 I N 0.984 121.411 120.570 -0.239 0.000 2.233 31 I HA -0.221 3.952 4.170 0.005 0.000 0.243 31 I C 2.256 178.272 176.117 -0.169 0.000 1.093 31 I CA 1.062 62.263 61.300 -0.165 0.000 1.380 31 I CB -0.117 37.812 38.000 -0.119 0.000 1.067 31 I HN 0.106 nan 8.210 nan 0.000 0.413 32 K N 0.937 121.223 120.400 -0.190 0.000 2.032 32 K HA -0.208 4.115 4.320 0.005 0.000 0.209 32 K C 2.239 178.718 176.600 -0.202 0.000 1.048 32 K CA 1.665 57.856 56.287 -0.161 0.000 0.927 32 K CB -0.298 32.114 32.500 -0.148 0.000 0.712 32 K HN 0.315 nan 8.250 nan 0.000 0.441 33 A N 1.500 124.098 122.820 -0.370 0.000 1.865 33 A HA -0.176 4.147 4.320 0.005 0.000 0.217 33 A C 2.128 179.585 177.584 -0.212 0.000 1.191 33 A CA 1.431 53.206 52.037 -0.437 0.000 0.623 33 A CB -0.760 17.640 19.000 -1.001 0.000 0.826 33 A HN 0.198 nan 8.150 nan 0.000 0.444 34 L N -0.504 120.607 121.223 -0.186 0.000 2.191 34 L HA -0.150 4.193 4.340 0.005 0.000 0.212 34 L C 2.475 179.332 176.870 -0.022 0.000 1.103 34 L CA 0.782 55.575 54.840 -0.079 0.000 0.769 34 L CB -0.439 41.582 42.059 -0.064 0.000 0.908 34 L HN 0.268 nan 8.230 nan 0.000 0.438 35 V N -0.194 119.701 119.914 -0.032 0.000 2.307 35 V HA -0.278 3.844 4.120 0.005 0.000 0.245 35 V C 2.457 178.554 176.094 0.005 0.000 1.045 35 V CA 1.930 64.236 62.300 0.010 0.000 1.024 35 V CB -0.370 31.447 31.823 -0.010 0.000 0.651 35 V HN 0.496 nan 8.190 nan 0.000 0.449 36 E N 0.100 120.289 120.200 -0.019 0.000 2.085 36 E HA -0.223 4.130 4.350 0.005 0.000 0.194 36 E C 2.198 178.801 176.600 0.004 0.000 0.994 36 E CA 1.746 58.144 56.400 -0.004 0.000 0.801 36 E CB -0.128 29.572 29.700 -0.001 0.000 0.743 36 E HN 0.604 nan 8.360 nan 0.000 0.453 37 I N 0.430 121.000 120.570 0.001 0.000 2.113 37 I HA -0.329 3.843 4.170 0.005 0.000 0.238 37 I C 2.634 178.734 176.117 -0.029 0.000 1.070 37 I CA 0.912 62.217 61.300 0.009 0.000 1.332 37 I CB -0.430 37.582 38.000 0.020 0.000 1.044 37 I HN 0.331 nan 8.210 nan 0.000 0.402 38 C N 0.425 119.688 119.300 -0.062 0.000 2.422 38 C HA -0.136 4.327 4.460 0.005 0.000 0.279 38 C C 3.020 177.893 174.990 -0.195 0.000 1.305 38 C CA 1.288 60.183 59.018 -0.205 0.000 1.757 38 C CB -1.164 26.424 27.740 -0.254 0.000 1.962 38 C HN 0.532 nan 8.230 nan 0.000 0.499 39 T N 0.412 114.938 114.554 -0.046 0.000 2.720 39 T HA -0.195 4.158 4.350 0.005 0.000 0.268 39 T C 1.755 176.440 174.700 -0.024 0.000 1.037 39 T CA 1.874 63.974 62.100 0.001 0.000 1.144 39 T CB -0.251 68.630 68.868 0.023 0.000 0.864 39 T HN 0.535 nan 8.240 nan 0.000 0.444 40 E N 0.795 120.981 120.200 -0.024 0.000 2.152 40 E HA 0.077 4.430 4.350 0.005 0.000 0.192 40 E C 2.050 178.634 176.600 -0.027 0.000 0.983 40 E CA 0.917 57.311 56.400 -0.010 0.000 0.818 40 E CB -0.273 29.434 29.700 0.012 0.000 0.758 40 E HN 0.477 nan 8.360 nan 0.000 0.467 41 M N -0.179 119.379 119.600 -0.070 0.000 2.296 41 M HA -0.086 4.397 4.480 0.005 0.000 0.265 41 M C 2.157 178.374 176.300 -0.139 0.000 1.064 41 M CA 1.210 56.445 55.300 -0.108 0.000 1.109 41 M CB -0.095 32.392 32.600 -0.189 0.000 1.396 41 M HN 0.142 nan 8.290 nan 0.000 0.430 42 E N 0.964 121.080 120.200 -0.139 0.000 2.072 42 E HA -0.162 4.191 4.350 0.005 0.000 0.190 42 E C 1.783 178.361 176.600 -0.038 0.000 0.982 42 E CA 1.010 57.357 56.400 -0.088 0.000 0.803 42 E CB 0.216 29.903 29.700 -0.022 0.000 0.755 42 E HN 0.412 nan 8.360 nan 0.000 0.453 43 K N 0.340 120.726 120.400 -0.023 0.000 2.097 43 K HA -0.150 4.172 4.320 0.005 0.000 0.206 43 K C 1.346 177.944 176.600 -0.004 0.000 1.049 43 K CA 1.401 57.684 56.287 -0.007 0.000 0.933 43 K CB 0.001 32.501 32.500 0.001 0.000 0.717 43 K HN 0.148 nan 8.250 nan 0.000 0.442 44 E N -0.281 119.914 120.200 -0.008 0.000 2.403 44 E HA 0.078 4.431 4.350 0.005 0.000 0.188 44 E C 0.478 177.073 176.600 -0.009 0.000 1.056 44 E CA 0.056 56.459 56.400 0.005 0.000 0.892 44 E CB 0.522 30.238 29.700 0.028 0.000 1.049 44 E HN 0.404 nan 8.360 nan 0.000 0.465 45 G N 1.989 110.774 108.800 -0.025 0.000 2.233 45 G HA2 -0.404 3.559 3.960 0.005 0.000 0.270 45 G HA3 -0.404 3.559 3.960 0.005 0.000 0.270 45 G C 0.878 175.742 174.900 -0.060 0.000 1.011 45 G CA 1.104 46.185 45.100 -0.032 0.000 0.762 45 G HN 0.327 nan 8.290 nan 0.000 0.511 46 K N -0.593 119.741 120.400 -0.110 0.000 2.167 46 K HA 0.258 4.581 4.320 0.005 0.000 0.203 46 K C 1.561 178.029 176.600 -0.221 0.000 1.052 46 K CA 1.356 57.532 56.287 -0.185 0.000 0.956 46 K CB 0.131 32.438 32.500 -0.323 0.000 0.735 46 K HN 0.802 nan 8.250 nan 0.000 0.451 47 I N -3.448 116.972 120.570 -0.250 0.000 3.145 47 I HA 0.458 4.631 4.170 0.005 0.000 0.313 47 I C -1.035 175.009 176.117 -0.122 0.000 1.122 47 I CA -1.003 60.131 61.300 -0.277 0.000 0.987 47 I CB 2.535 40.238 38.000 -0.496 0.000 1.236 47 I HN -0.317 nan 8.210 nan 0.000 0.453 48 S N 1.490 117.174 115.700 -0.027 0.000 2.540 48 S HA 0.420 4.893 4.470 0.005 0.000 0.275 48 S C -0.835 173.819 174.600 0.090 0.000 1.123 48 S CA -0.963 57.265 58.200 0.046 0.000 0.907 48 S CB 1.968 65.163 63.200 -0.010 0.000 1.081 48 S HN 0.470 nan 8.310 nan 0.000 0.476 49 K N 2.187 122.605 120.400 0.029 0.000 2.380 49 K HA 0.301 4.624 4.320 0.005 0.000 0.267 49 K C 0.143 176.644 176.600 -0.166 0.000 0.990 49 K CA 0.167 56.335 56.287 -0.199 0.000 0.946 49 K CB 0.186 32.558 32.500 -0.213 0.000 0.937 49 K HN 0.693 nan 8.250 nan 0.000 0.491 50 I N -2.791 117.645 120.570 -0.223 0.000 3.108 50 I HA 0.641 4.814 4.170 0.005 0.000 0.312 50 I C 0.169 176.191 176.117 -0.158 0.000 1.095 50 I CA -1.130 60.074 61.300 -0.161 0.000 1.000 50 I CB 2.121 40.032 38.000 -0.148 0.000 1.229 50 I HN 0.501 nan 8.210 nan 0.000 0.454 51 G N 0.720 109.446 108.800 -0.124 0.000 2.601 51 G HA2 0.569 4.532 3.960 0.005 0.000 0.317 51 G HA3 0.569 4.532 3.960 0.005 0.000 0.317 51 G C -1.918 172.915 174.900 -0.113 0.000 1.246 51 G CA -1.420 43.612 45.100 -0.114 0.000 1.012 51 G HN 0.574 nan 8.290 nan 0.000 0.494 52 P HA -0.115 nan 4.420 nan 0.000 0.223 52 P C 1.209 178.445 177.300 -0.106 0.000 1.144 52 P CA 0.992 64.031 63.100 -0.102 0.000 0.783 52 P CB 0.213 31.860 31.700 -0.088 0.000 0.771 53 E N -0.360 119.781 120.200 -0.100 0.000 2.516 53 E HA -0.108 4.245 4.350 0.005 0.000 0.199 53 E C 0.234 176.756 176.600 -0.129 0.000 1.069 53 E CA 0.371 56.710 56.400 -0.102 0.000 0.876 53 E CB -0.752 28.899 29.700 -0.081 0.000 0.843 53 E HN 0.143 nan 8.360 nan 0.000 0.530 54 N N 1.927 120.545 118.700 -0.137 0.000 2.511 54 N HA 0.135 4.878 4.740 0.005 0.000 0.249 54 N C -1.889 173.493 175.510 -0.214 0.000 0.971 54 N CA -2.001 50.954 53.050 -0.159 0.000 0.938 54 N CB 1.704 40.136 38.487 -0.091 0.000 1.131 54 N HN -0.102 nan 8.380 nan 0.000 0.505 55 P HA 0.066 nan 4.420 nan 0.000 0.251 55 P C -0.335 176.763 177.300 -0.337 0.000 1.223 55 P CA 0.184 63.063 63.100 -0.369 0.000 0.796 55 P CB 0.208 31.651 31.700 -0.427 0.000 1.068 56 Y N 1.227 121.526 120.300 -0.002 0.000 2.314 56 Y HA 0.445 4.998 4.550 0.005 0.000 0.334 56 Y C 1.015 176.937 175.900 0.037 0.000 1.266 56 Y CA -0.151 57.971 58.100 0.036 0.000 1.391 56 Y CB 0.173 38.672 38.460 0.066 0.000 1.306 56 Y HN -0.075 nan 8.280 nan 0.000 0.558 57 N N -0.963 117.888 118.700 0.252 0.000 2.516 57 N HA 0.399 5.141 4.740 0.005 0.000 0.268 57 N C -1.895 173.717 175.510 0.170 0.000 1.096 57 N CA -0.436 52.718 53.050 0.173 0.000 0.954 57 N CB 1.534 40.081 38.487 0.101 0.000 1.676 57 N HN 0.550 nan 8.380 nan 0.000 0.490 58 T N 3.064 117.715 114.554 0.161 0.000 2.861 58 T HA 0.598 4.950 4.350 0.005 0.000 0.287 58 T C -2.806 171.913 174.700 0.032 0.000 1.003 58 T CA -1.041 61.116 62.100 0.096 0.000 0.977 58 T CB 2.062 70.959 68.868 0.049 0.000 0.996 58 T HN 0.347 nan 8.240 nan 0.000 0.448 59 P HA 0.426 nan 4.420 nan 0.000 0.278 59 P C -0.921 176.201 177.300 -0.298 0.000 1.238 59 P CA -0.440 62.588 63.100 -0.120 0.000 0.794 59 P CB 1.344 33.039 31.700 -0.010 0.000 0.955 60 V N 3.787 123.396 119.914 -0.508 0.000 2.914 60 V HA 0.715 4.838 4.120 0.005 0.000 0.314 60 V C -1.324 174.281 176.094 -0.815 0.000 1.084 60 V CA -0.693 61.311 62.300 -0.493 0.000 0.963 60 V CB 1.389 33.004 31.823 -0.346 0.000 1.025 60 V HN 0.391 nan 8.190 nan 0.000 0.432 61 F N 2.796 122.704 119.950 -0.071 0.000 2.664 61 F HA 0.879 5.408 4.527 0.004 0.000 0.317 61 F C 0.157 175.897 175.800 -0.100 0.000 1.108 61 F CA -0.406 57.536 58.000 -0.098 0.000 0.957 61 F CB 2.078 40.981 39.000 -0.161 0.000 1.365 61 F HN 0.676 nan 8.300 nan 0.000 0.475 62 A N 2.048 124.924 122.820 0.093 0.000 2.330 62 A HA 0.876 5.199 4.320 0.005 0.000 0.313 62 A C -0.909 176.767 177.584 0.154 0.000 1.124 62 A CA -0.590 51.486 52.037 0.066 0.000 0.774 62 A CB 0.636 19.561 19.000 -0.125 0.000 1.198 62 A HN 0.733 nan 8.150 nan 0.000 0.465 63 I N -0.958 119.749 120.570 0.229 0.000 2.892 63 I HA 0.636 4.809 4.170 0.005 0.000 0.306 63 I C -0.324 175.926 176.117 0.222 0.000 1.078 63 I CA -1.054 60.362 61.300 0.193 0.000 1.032 63 I CB 2.019 40.078 38.000 0.099 0.000 1.229 63 I HN 0.597 nan 8.210 nan 0.000 0.435 64 K N 2.995 123.415 120.400 0.034 0.000 2.154 64 K HA 0.377 4.700 4.320 0.005 0.000 0.264 64 K C -0.721 175.775 176.600 -0.173 0.000 1.008 64 K CA -0.584 55.561 56.287 -0.237 0.000 0.937 64 K CB 1.056 33.332 32.500 -0.374 0.000 1.002 64 K HN 0.627 nan 8.250 nan 0.000 0.469 65 K N 2.862 123.126 120.400 -0.227 0.000 2.159 65 K HA 0.118 4.441 4.320 0.005 0.000 0.266 65 K C -0.508 175.986 176.600 -0.177 0.000 0.975 65 K CA -0.625 55.553 56.287 -0.181 0.000 0.865 65 K CB 1.531 33.931 32.500 -0.167 0.000 1.087 65 K HN 0.440 nan 8.250 nan 0.000 0.446 66 K N 3.034 123.344 120.400 -0.149 0.000 2.322 66 K HA -0.026 4.296 4.320 0.005 0.000 0.283 66 K C -0.831 175.704 176.600 -0.107 0.000 1.042 66 K CA 0.210 56.427 56.287 -0.115 0.000 0.958 66 K CB 0.468 32.915 32.500 -0.089 0.000 0.984 66 K HN 0.592 nan 8.250 nan 0.000 0.473 67 D N 1.285 121.627 120.400 -0.096 0.000 2.746 67 D HA -0.155 4.487 4.640 0.005 0.000 0.236 67 D C -1.211 175.033 176.300 -0.093 0.000 1.129 67 D CA 1.120 55.072 54.000 -0.080 0.000 0.691 67 D CB -1.158 39.608 40.800 -0.058 0.000 1.077 67 D HN 0.471 nan 8.370 nan 0.000 0.432 68 S N -2.049 113.581 115.700 -0.118 0.000 2.558 68 S HA 0.399 4.872 4.470 0.005 0.000 0.277 68 S C 0.452 174.951 174.600 -0.168 0.000 1.143 68 S CA 0.112 58.234 58.200 -0.129 0.000 0.865 68 S CB 1.941 65.060 63.200 -0.135 0.000 1.102 68 S HN 0.038 nan 8.310 nan 0.000 0.454 69 T N 1.994 116.454 114.554 -0.158 0.000 3.081 69 T HA 0.295 4.648 4.350 0.005 0.000 0.250 69 T C 0.265 174.801 174.700 -0.272 0.000 1.100 69 T CA 0.681 62.662 62.100 -0.199 0.000 1.038 69 T CB -0.273 68.522 68.868 -0.122 0.000 0.962 69 T HN 0.480 nan 8.240 nan 0.000 0.516 70 K N 0.589 120.862 120.400 -0.212 0.000 2.154 70 K HA 0.356 4.679 4.320 0.005 0.000 0.264 70 K C -1.004 175.461 176.600 -0.224 0.000 1.008 70 K CA -0.640 55.552 56.287 -0.158 0.000 0.937 70 K CB 0.714 33.181 32.500 -0.054 0.000 1.002 70 K HN 0.227 nan 8.250 nan 0.000 0.469 71 W N 1.450 122.729 121.300 -0.035 0.000 2.438 71 W HA 0.362 5.024 4.660 0.004 0.000 0.324 71 W C 0.382 176.881 176.519 -0.032 0.000 1.119 71 W CA -0.489 56.835 57.345 -0.035 0.000 1.221 71 W CB 0.842 30.285 29.460 -0.028 0.000 1.253 71 W HN 0.336 nan 8.180 nan 0.000 0.555 72 R N 2.683 123.318 120.500 0.224 0.000 2.532 72 R HA 0.341 4.684 4.340 0.005 0.000 0.295 72 R C -0.626 175.756 176.300 0.136 0.000 0.968 72 R CA -0.940 55.234 56.100 0.123 0.000 0.916 72 R CB 1.053 31.381 30.300 0.047 0.000 1.124 72 R HN 0.478 nan 8.270 nan 0.000 0.463 73 K N 4.531 124.992 120.400 0.101 0.000 2.262 73 K HA 0.183 4.506 4.320 0.005 0.000 0.282 73 K C -1.249 175.397 176.600 0.077 0.000 1.066 73 K CA -0.556 55.770 56.287 0.065 0.000 0.901 73 K CB 0.716 33.235 32.500 0.031 0.000 1.089 73 K HN 0.325 nan 8.250 nan 0.000 0.476 74 L N 6.200 127.477 121.223 0.090 0.000 2.276 74 L HA 0.338 4.681 4.340 0.005 0.000 0.286 74 L C -1.403 175.525 176.870 0.097 0.000 1.024 74 L CA -0.497 54.424 54.840 0.135 0.000 0.826 74 L CB 1.517 43.691 42.059 0.193 0.000 1.211 74 L HN 0.369 nan 8.230 nan 0.000 0.422 75 V N 4.204 124.111 119.914 -0.011 0.000 2.370 75 V HA 0.264 4.387 4.120 0.005 0.000 0.279 75 V C -0.119 175.869 176.094 -0.178 0.000 1.029 75 V CA -0.648 61.494 62.300 -0.264 0.000 0.870 75 V CB 1.362 32.796 31.823 -0.647 0.000 0.984 75 V HN 0.694 nan 8.190 nan 0.000 0.451 76 D N 4.083 124.441 120.400 -0.069 0.000 2.551 76 D HA 0.144 4.787 4.640 0.005 0.000 0.223 76 D C 0.502 176.808 176.300 0.011 0.000 1.144 76 D CA -0.167 53.880 54.000 0.079 0.000 1.025 76 D CB -0.201 40.760 40.800 0.269 0.000 1.085 76 D HN 0.483 nan 8.370 nan 0.000 0.506 77 F N 1.355 121.395 119.950 0.149 0.000 2.754 77 F HA 0.156 4.686 4.527 0.005 0.000 0.303 77 F C 2.172 178.052 175.800 0.133 0.000 1.196 77 F CA -0.352 57.739 58.000 0.152 0.000 1.416 77 F CB 0.185 39.301 39.000 0.193 0.000 1.092 77 F HN 0.162 nan 8.300 nan 0.000 0.541 78 R N 0.212 120.848 120.500 0.226 0.000 2.091 78 R HA -0.220 4.123 4.340 0.005 0.000 0.238 78 R C 2.073 178.445 176.300 0.120 0.000 1.136 78 R CA 1.702 57.876 56.100 0.123 0.000 0.959 78 R CB -0.202 30.093 30.300 -0.007 0.000 0.856 78 R HN 0.188 nan 8.270 nan 0.000 0.437 79 E N 0.730 121.008 120.200 0.131 0.000 2.046 79 E HA -0.143 4.210 4.350 0.005 0.000 0.190 79 E C 1.740 178.424 176.600 0.141 0.000 0.982 79 E CA 0.750 57.217 56.400 0.112 0.000 0.800 79 E CB -0.236 29.529 29.700 0.108 0.000 0.756 79 E HN 0.096 nan 8.360 nan 0.000 0.449 80 L N 1.122 122.478 121.223 0.221 0.000 2.042 80 L HA -0.169 4.174 4.340 0.005 0.000 0.210 80 L C 1.444 178.478 176.870 0.273 0.000 1.076 80 L CA 1.838 56.824 54.840 0.242 0.000 0.749 80 L CB -0.787 41.489 42.059 0.362 0.000 0.893 80 L HN 0.119 nan 8.230 nan 0.000 0.432 81 N N -0.077 118.786 118.700 0.272 0.000 2.309 81 N HA -0.155 4.588 4.740 0.005 0.000 0.182 81 N C 1.668 177.234 175.510 0.092 0.000 1.018 81 N CA 1.184 54.340 53.050 0.177 0.000 0.876 81 N CB -0.172 38.390 38.487 0.125 0.000 0.972 81 N HN 0.499 nan 8.380 nan 0.000 0.434 82 K N 0.446 120.895 120.400 0.081 0.000 2.228 82 K HA 0.110 4.432 4.320 0.005 0.000 0.202 82 K C 1.535 178.155 176.600 0.032 0.000 1.051 82 K CA 0.580 56.891 56.287 0.040 0.000 0.960 82 K CB 0.167 32.685 32.500 0.030 0.000 0.743 82 K HN 0.170 nan 8.250 nan 0.000 0.458 83 R N 0.450 120.981 120.500 0.052 0.000 2.300 83 R HA 0.080 4.423 4.340 0.005 0.000 0.199 83 R C 0.220 176.547 176.300 0.045 0.000 0.920 83 R CA 0.310 56.420 56.100 0.017 0.000 1.046 83 R CB 0.261 30.544 30.300 -0.028 0.000 0.984 83 R HN -0.022 nan 8.270 nan 0.000 0.493 84 T N 2.775 117.406 114.554 0.127 0.000 2.869 84 T HA 0.058 4.411 4.350 0.005 0.000 0.295 84 T C 0.192 174.887 174.700 -0.010 0.000 0.987 84 T CA -0.468 61.744 62.100 0.187 0.000 1.109 84 T CB 1.313 70.396 68.868 0.359 0.000 0.932 84 T HN 0.240 nan 8.240 nan 0.000 0.518 85 Q N 2.148 121.869 119.800 -0.131 0.000 2.414 85 Q HA 0.068 4.411 4.340 0.005 0.000 0.288 85 Q C -0.966 174.707 176.000 -0.545 0.000 1.086 85 Q CA -0.110 55.484 55.803 -0.348 0.000 0.943 85 Q CB 0.109 28.569 28.738 -0.462 0.000 1.282 85 Q HN 0.473 nan 8.270 nan 0.000 0.438 86 D N 0.945 120.965 120.400 -0.633 0.000 2.304 86 D HA 0.266 4.908 4.640 0.005 0.000 0.247 86 D C -1.178 174.416 176.300 -1.176 0.000 1.089 86 D CA -0.009 53.496 54.000 -0.824 0.000 0.910 86 D CB 0.452 40.592 40.800 -1.101 0.000 1.199 86 D HN 0.323 nan 8.370 nan 0.000 0.426 87 F N 1.927 121.334 119.950 -0.905 0.000 2.404 87 F HA 0.480 5.010 4.527 0.005 0.000 0.354 87 F C -0.135 175.298 175.800 -0.611 0.000 1.122 87 F CA -0.560 57.054 58.000 -0.644 0.000 1.080 87 F CB 0.749 39.515 39.000 -0.391 0.000 1.131 87 F HN 0.171 nan 8.300 nan 0.000 0.471 96 H N 1.706 120.824 119.070 0.080 0.000 2.519 96 H HA 0.541 5.100 4.556 0.005 0.000 0.316 96 H C -2.118 173.138 175.328 -0.120 0.000 1.065 96 H CA -1.846 54.156 56.048 -0.077 0.000 1.264 96 H CB 0.900 30.606 29.762 -0.092 0.000 1.413 96 H HN 0.026 nan 8.280 nan 0.000 0.465 97 P HA 0.125 nan 4.420 nan 0.000 0.267 97 P C 0.254 177.198 177.300 -0.594 0.000 1.328 97 P CA 0.073 62.885 63.100 -0.480 0.000 0.990 97 P CB 0.444 31.942 31.700 -0.336 0.000 1.168 98 A N 3.468 126.077 122.820 -0.352 0.000 2.084 98 A HA -0.106 4.216 4.320 0.005 0.000 0.221 98 A C 2.148 179.598 177.584 -0.224 0.000 1.161 98 A CA 1.919 53.807 52.037 -0.248 0.000 0.653 98 A CB -0.955 17.978 19.000 -0.113 0.000 0.802 98 A HN 0.543 nan 8.150 nan 0.000 0.457 99 G N -0.946 107.729 108.800 -0.208 0.000 2.683 99 G HA2 0.109 4.072 3.960 0.005 0.000 0.213 99 G HA3 0.109 4.072 3.960 0.005 0.000 0.213 99 G C 1.293 176.090 174.900 -0.172 0.000 1.142 99 G CA 0.685 45.691 45.100 -0.156 0.000 0.793 99 G HN 0.447 nan 8.290 nan 0.000 0.534 100 L N 1.767 122.854 121.223 -0.227 0.000 2.081 100 L HA -0.089 4.254 4.340 0.005 0.000 0.212 100 L C 2.849 179.593 176.870 -0.210 0.000 1.080 100 L CA 2.511 57.241 54.840 -0.184 0.000 0.754 100 L CB -0.390 41.536 42.059 -0.222 0.000 0.893 100 L HN 0.435 nan 8.230 nan 0.000 0.433 101 K N -1.170 119.073 120.400 -0.262 0.000 2.103 101 K HA -0.152 4.171 4.320 0.005 0.000 0.204 101 K C 2.019 178.447 176.600 -0.287 0.000 1.052 101 K CA 1.279 57.378 56.287 -0.313 0.000 0.945 101 K CB -0.455 31.870 32.500 -0.292 0.000 0.722 101 K HN 0.257 nan 8.250 nan 0.000 0.443 102 K N 1.208 121.485 120.400 -0.206 0.000 2.097 102 K HA -0.043 4.280 4.320 0.005 0.000 0.206 102 K C 0.462 176.969 176.600 -0.155 0.000 1.049 102 K CA 0.774 56.964 56.287 -0.161 0.000 0.933 102 K CB -0.095 32.336 32.500 -0.116 0.000 0.717 102 K HN -0.040 nan 8.250 nan 0.000 0.442 103 K N 1.706 122.020 120.400 -0.143 0.000 2.580 103 K HA -0.109 4.214 4.320 0.005 0.000 0.278 103 K C 0.923 177.438 176.600 -0.141 0.000 0.960 103 K CA 0.757 56.976 56.287 -0.112 0.000 0.988 103 K CB 0.346 32.800 32.500 -0.077 0.000 0.887 103 K HN -0.001 nan 8.250 nan 0.000 0.509 104 K N 0.169 120.506 120.400 -0.105 0.000 2.076 104 K HA -0.013 4.310 4.320 0.005 0.000 0.204 104 K C 0.170 176.732 176.600 -0.064 0.000 1.051 104 K CA 1.115 57.342 56.287 -0.100 0.000 0.949 104 K CB 0.112 32.561 32.500 -0.086 0.000 0.726 104 K HN 0.723 nan 8.250 nan 0.000 0.443 105 S N -0.267 115.373 115.700 -0.100 0.000 2.540 105 S HA 0.515 4.988 4.470 0.005 0.000 0.275 105 S C -1.057 173.466 174.600 -0.128 0.000 1.123 105 S CA -1.022 57.101 58.200 -0.129 0.000 0.907 105 S CB 2.259 65.303 63.200 -0.261 0.000 1.081 105 S HN -0.067 nan 8.310 nan 0.000 0.476 106 V N 1.838 121.723 119.914 -0.048 0.000 2.686 106 V HA 0.769 4.892 4.120 0.005 0.000 0.306 106 V C -0.947 175.265 176.094 0.197 0.000 1.065 106 V CA 0.009 62.388 62.300 0.131 0.000 0.894 106 V CB 2.006 33.930 31.823 0.169 0.000 1.004 106 V HN 1.119 nan 8.190 nan 0.000 0.424 107 T N 5.786 120.496 114.554 0.260 0.000 2.859 107 T HA 0.653 5.006 4.350 0.005 0.000 0.281 107 T C -0.611 174.182 174.700 0.156 0.000 1.005 107 T CA -0.364 61.855 62.100 0.199 0.000 1.025 107 T CB 1.629 70.577 68.868 0.133 0.000 0.977 107 T HN 0.638 nan 8.240 nan 0.000 0.458 108 V N 4.053 124.046 119.914 0.132 0.000 2.398 108 V HA 0.480 4.603 4.120 0.005 0.000 0.286 108 V C -0.686 175.381 176.094 -0.046 0.000 1.026 108 V CA -0.832 61.439 62.300 -0.050 0.000 0.868 108 V CB 1.188 33.003 31.823 -0.014 0.000 0.982 108 V HN 0.580 nan 8.190 nan 0.000 0.443 109 L N 3.571 124.726 121.223 -0.114 0.000 2.334 109 L HA 0.535 4.878 4.340 0.005 0.000 0.276 109 L C -0.092 176.671 176.870 -0.178 0.000 1.014 109 L CA -0.176 54.611 54.840 -0.087 0.000 0.815 109 L CB 1.619 43.644 42.059 -0.057 0.000 1.268 109 L HN 0.626 nan 8.230 nan 0.000 0.428 110 D N 1.591 121.872 120.400 -0.198 0.000 2.441 110 D HA 0.210 4.853 4.640 0.005 0.000 0.221 110 D C 0.485 176.650 176.300 -0.224 0.000 1.156 110 D CA -0.172 53.698 54.000 -0.218 0.000 0.896 110 D CB 0.905 41.563 40.800 -0.236 0.000 1.028 110 D HN 0.273 nan 8.370 nan 0.000 0.509 111 V N 2.038 121.813 119.914 -0.232 0.000 3.249 111 V HA 0.409 4.532 4.120 0.005 0.000 0.338 111 V C 1.797 177.627 176.094 -0.440 0.000 1.363 111 V CA 0.249 62.372 62.300 -0.296 0.000 1.205 111 V CB 0.207 31.871 31.823 -0.266 0.000 1.164 111 V HN 0.416 nan 8.190 nan 0.000 0.458 112 G N 1.021 109.610 108.800 -0.351 0.000 2.469 112 G HA2 -0.262 3.701 3.960 0.005 0.000 0.220 112 G HA3 -0.262 3.701 3.960 0.005 0.000 0.220 112 G C 1.045 175.626 174.900 -0.531 0.000 1.136 112 G CA 1.294 46.188 45.100 -0.344 0.000 0.759 112 G HN 0.537 nan 8.290 nan 0.000 0.562 113 D N 0.924 120.979 120.400 -0.575 0.000 2.265 113 D HA -0.022 4.620 4.640 0.005 0.000 0.208 113 D C 2.690 178.699 176.300 -0.486 0.000 0.977 113 D CA 0.916 54.491 54.000 -0.707 0.000 0.871 113 D CB -0.354 40.151 40.800 -0.491 0.000 0.925 113 D HN 0.346 nan 8.370 nan 0.000 0.485 114 A N 0.300 122.786 122.820 -0.558 0.000 1.986 114 A HA -0.237 4.085 4.320 0.005 0.000 0.220 114 A C 1.743 179.044 177.584 -0.471 0.000 1.171 114 A CA 1.119 52.840 52.037 -0.527 0.000 0.640 114 A CB -0.861 17.651 19.000 -0.814 0.000 0.811 114 A HN 0.227 nan 8.150 nan 0.000 0.451 115 Y N -1.324 118.766 120.300 -0.349 0.000 2.242 115 Y HA -0.090 4.463 4.550 0.005 0.000 0.291 115 Y C 1.788 177.848 175.900 0.266 0.000 1.137 115 Y CA 0.367 58.405 58.100 -0.104 0.000 1.181 115 Y CB -0.987 37.472 38.460 -0.001 0.000 0.989 115 Y HN 0.320 nan 8.280 nan 0.000 0.527 116 F N 0.296 120.328 119.950 0.137 0.000 2.549 116 F HA -0.122 4.408 4.527 0.005 0.000 0.295 116 F C 1.625 177.498 175.800 0.122 0.000 1.124 116 F CA 0.703 58.784 58.000 0.134 0.000 1.482 116 F CB -1.377 37.683 39.000 0.100 0.000 1.108 116 F HN 0.047 nan 8.300 nan 0.000 0.602 117 S N -1.592 114.299 115.700 0.317 0.000 2.624 117 S HA 0.524 4.997 4.470 0.005 0.000 0.246 117 S C -0.325 174.417 174.600 0.238 0.000 1.072 117 S CA -0.372 57.971 58.200 0.238 0.000 1.045 117 S CB -0.226 63.105 63.200 0.218 0.000 0.851 117 S HN -0.137 nan 8.310 nan 0.000 0.480 118 V N 1.487 121.546 119.914 0.242 0.000 2.655 118 V HA 0.475 4.598 4.120 0.005 0.000 0.301 118 V C -2.905 173.285 176.094 0.160 0.000 1.082 118 V CA -1.813 60.617 62.300 0.216 0.000 0.899 118 V CB 2.093 34.100 31.823 0.308 0.000 1.014 118 V HN 0.128 nan 8.190 nan 0.000 0.429 119 P HA 0.306 nan 4.420 nan 0.000 0.272 119 P C -0.969 176.387 177.300 0.093 0.000 1.230 119 P CA -0.308 62.847 63.100 0.091 0.000 0.788 119 P CB 0.713 32.457 31.700 0.072 0.000 0.949 120 L N 2.165 123.434 121.223 0.077 0.000 2.307 120 L HA 0.392 4.735 4.340 0.005 0.000 0.284 120 L C -0.314 176.600 176.870 0.074 0.000 1.023 120 L CA -0.830 54.050 54.840 0.068 0.000 0.810 120 L CB 0.935 43.014 42.059 0.034 0.000 1.231 120 L HN 0.246 nan 8.230 nan 0.000 0.423 121 D N 3.080 123.532 120.400 0.086 0.000 2.662 121 D HA -0.148 4.495 4.640 0.005 0.000 0.237 121 D C 1.135 177.498 176.300 0.104 0.000 1.154 121 D CA 0.634 54.693 54.000 0.098 0.000 0.861 121 D CB 0.755 41.626 40.800 0.118 0.000 1.146 121 D HN 0.622 nan 8.370 nan 0.000 0.518 122 E N 3.118 123.359 120.200 0.068 0.000 2.114 122 E HA -0.266 4.087 4.350 0.005 0.000 0.199 122 E C 0.662 177.280 176.600 0.031 0.000 1.008 122 E CA 1.694 58.120 56.400 0.042 0.000 0.810 122 E CB -0.098 29.618 29.700 0.027 0.000 0.739 122 E HN 0.711 nan 8.360 nan 0.000 0.456 123 D N -1.556 118.880 120.400 0.059 0.000 2.363 123 D HA -0.029 4.614 4.640 0.005 0.000 0.226 123 D C 1.070 177.390 176.300 0.033 0.000 1.020 123 D CA 0.107 54.127 54.000 0.032 0.000 0.892 123 D CB -0.079 40.760 40.800 0.065 0.000 0.900 123 D HN 0.151 nan 8.370 nan 0.000 0.531 124 F N 0.724 120.644 119.950 -0.049 0.000 2.559 124 F HA 0.216 4.746 4.527 0.005 0.000 0.286 124 F C 1.829 177.537 175.800 -0.152 0.000 1.108 124 F CA 0.084 58.075 58.000 -0.015 0.000 1.436 124 F CB 0.268 39.271 39.000 0.005 0.000 1.130 124 F HN -0.283 nan 8.300 nan 0.000 0.584 125 R N 1.187 121.669 120.500 -0.030 0.000 2.165 125 R HA -0.287 4.056 4.340 0.005 0.000 0.254 125 R C 2.160 178.358 176.300 -0.170 0.000 1.153 125 R CA 2.359 58.421 56.100 -0.064 0.000 0.971 125 R CB -0.846 29.442 30.300 -0.019 0.000 0.878 125 R HN 0.411 nan 8.270 nan 0.000 0.449 126 K N -0.242 119.967 120.400 -0.318 0.000 2.152 126 K HA -0.187 4.135 4.320 0.005 0.000 0.206 126 K C 1.435 177.829 176.600 -0.342 0.000 1.048 126 K CA 1.743 57.838 56.287 -0.319 0.000 0.933 126 K CB -0.427 31.848 32.500 -0.376 0.000 0.721 126 K HN 0.202 nan 8.250 nan 0.000 0.447 127 Y N 2.529 122.574 120.300 -0.425 0.000 2.574 127 Y HA -0.066 4.487 4.550 0.005 0.000 0.294 127 Y C 2.122 177.874 175.900 -0.246 0.000 1.142 127 Y CA 1.163 58.914 58.100 -0.582 0.000 1.314 127 Y CB -0.552 37.251 38.460 -1.094 0.000 0.991 127 Y HN 0.341 nan 8.280 nan 0.000 0.555 128 T N -2.355 112.210 114.554 0.019 0.000 3.235 128 T HA 0.528 4.881 4.350 0.005 0.000 0.251 128 T C 0.735 175.701 174.700 0.443 0.000 1.060 128 T CA -0.071 62.217 62.100 0.313 0.000 0.949 128 T CB -0.693 68.359 68.868 0.307 0.000 1.020 128 T HN 0.191 nan 8.240 nan 0.000 0.564 129 A N 1.796 124.771 122.820 0.259 0.000 2.498 129 A HA 0.568 4.891 4.320 0.005 0.000 0.239 129 A C -0.075 177.673 177.584 0.275 0.000 1.068 129 A CA -0.494 51.650 52.037 0.178 0.000 0.766 129 A CB -0.421 18.641 19.000 0.103 0.000 1.003 129 A HN 0.815 nan 8.150 nan 0.000 0.497 130 F N -0.768 119.236 119.950 0.090 0.000 2.643 130 F HA 0.820 5.350 4.527 0.005 0.000 0.314 130 F C -0.387 175.426 175.800 0.021 0.000 1.096 130 F CA -0.807 57.217 58.000 0.040 0.000 0.953 130 F CB 1.409 40.420 39.000 0.019 0.000 1.345 130 F HN 0.362 nan 8.300 nan 0.000 0.468 131 T N 2.484 117.151 114.554 0.188 0.000 2.861 131 T HA 0.577 4.930 4.350 0.005 0.000 0.287 131 T C -0.647 174.113 174.700 0.100 0.000 1.003 131 T CA -0.455 61.670 62.100 0.042 0.000 0.977 131 T CB 1.679 70.536 68.868 -0.018 0.000 0.996 131 T HN 0.591 nan 8.240 nan 0.000 0.448 132 I N 5.367 125.970 120.570 0.055 0.000 2.306 132 I HA 0.275 4.447 4.170 0.005 0.000 0.288 132 I C -1.870 174.230 176.117 -0.027 0.000 1.036 132 I CA -2.340 58.989 61.300 0.049 0.000 1.221 132 I CB 1.388 39.447 38.000 0.097 0.000 1.385 132 I HN 0.323 nan 8.210 nan 0.000 0.472 133 P HA 0.082 nan 4.420 nan 0.000 0.274 133 P C -0.525 176.736 177.300 -0.066 0.000 1.260 133 P CA -0.212 62.849 63.100 -0.064 0.000 0.793 133 P CB 0.976 32.633 31.700 -0.073 0.000 1.048 134 S N -0.324 115.333 115.700 -0.070 0.000 2.566 134 S HA 0.459 4.932 4.470 0.005 0.000 0.298 134 S C 0.138 174.696 174.600 -0.069 0.000 1.083 134 S CA -0.939 57.221 58.200 -0.067 0.000 0.978 134 S CB 0.624 63.786 63.200 -0.065 0.000 1.073 134 S HN 0.193 nan 8.310 nan 0.000 0.491 135 I N 3.172 123.702 120.570 -0.066 0.000 2.668 135 I HA 0.110 4.283 4.170 0.005 0.000 0.285 135 I C 1.262 177.342 176.117 -0.061 0.000 1.168 135 I CA 0.781 62.042 61.300 -0.065 0.000 1.424 135 I CB -0.916 37.049 38.000 -0.058 0.000 1.377 135 I HN 1.090 nan 8.210 nan 0.000 0.560 136 N N 5.124 123.784 118.700 -0.066 0.000 2.708 136 N HA -0.302 4.441 4.740 0.005 0.000 0.249 136 N C 0.191 175.666 175.510 -0.059 0.000 1.097 136 N CA 1.164 54.177 53.050 -0.061 0.000 0.710 136 N CB -1.331 37.126 38.487 -0.051 0.000 1.032 136 N HN 0.809 nan 8.380 nan 0.000 0.551 137 N N -1.917 116.744 118.700 -0.064 0.000 2.708 137 N HA -0.269 4.474 4.740 0.005 0.000 0.249 137 N C 0.676 176.153 175.510 -0.055 0.000 1.097 137 N CA 1.376 54.389 53.050 -0.062 0.000 0.710 137 N CB -0.650 37.801 38.487 -0.061 0.000 1.032 137 N HN 0.674 nan 8.380 nan 0.000 0.551 138 K N -0.731 119.637 120.400 -0.053 0.000 2.032 138 K HA -0.111 4.212 4.320 0.005 0.000 0.209 138 K C 1.136 177.706 176.600 -0.050 0.000 1.048 138 K CA 1.812 58.070 56.287 -0.048 0.000 0.927 138 K CB -0.138 32.334 32.500 -0.046 0.000 0.712 138 K HN 0.601 nan 8.250 nan 0.000 0.441 139 T N -2.441 112.079 114.554 -0.056 0.000 2.916 139 T HA 0.252 4.604 4.350 0.005 0.000 0.292 139 T C -2.212 172.447 174.700 -0.068 0.000 1.055 139 T CA -1.918 60.146 62.100 -0.060 0.000 1.009 139 T CB 1.918 70.749 68.868 -0.062 0.000 1.118 139 T HN -0.176 nan 8.240 nan 0.000 0.497 140 P HA 0.123 nan 4.420 nan 0.000 0.223 140 P C 0.878 178.124 177.300 -0.091 0.000 1.144 140 P CA 1.209 64.261 63.100 -0.080 0.000 0.783 140 P CB -0.683 30.967 31.700 -0.083 0.000 0.771 141 G N 0.353 109.096 108.800 -0.096 0.000 2.895 141 G HA2 -0.142 3.821 3.960 0.005 0.000 0.686 141 G HA3 -0.142 3.821 3.960 0.005 0.000 0.686 141 G C -0.678 174.134 174.900 -0.147 0.000 1.108 141 G CA -0.765 44.273 45.100 -0.104 0.000 0.761 141 G HN 0.162 nan 8.290 nan 0.000 0.611 142 I N 2.999 123.469 120.570 -0.166 0.000 2.416 142 I HA 0.351 4.523 4.170 0.005 0.000 0.288 142 I C 1.051 176.922 176.117 -0.409 0.000 1.051 142 I CA -0.233 60.888 61.300 -0.298 0.000 1.375 142 I CB 0.682 38.516 38.000 -0.277 0.000 1.407 142 I HN 0.311 nan 8.210 nan 0.000 0.516 143 R N 6.086 126.264 120.500 -0.537 0.000 2.514 143 R HA 0.623 4.966 4.340 0.005 0.000 0.301 143 R C -1.358 174.461 176.300 -0.801 0.000 0.962 143 R CA -0.873 54.906 56.100 -0.534 0.000 0.882 143 R CB 1.919 32.023 30.300 -0.327 0.000 1.143 143 R HN 0.441 nan 8.270 nan 0.000 0.452 144 Y N -0.120 119.784 120.300 -0.660 0.000 2.644 144 Y HA 0.299 4.852 4.550 0.005 0.000 0.338 144 Y C 0.019 175.525 175.900 -0.656 0.000 1.119 144 Y CA -0.921 56.746 58.100 -0.721 0.000 1.060 144 Y CB 2.028 39.855 38.460 -1.056 0.000 1.294 144 Y HN 0.475 nan 8.280 nan 0.000 0.472 145 Q N -0.490 119.206 119.800 -0.173 0.000 2.511 145 Q HA 0.548 4.891 4.340 0.005 0.000 0.289 145 Q C -2.159 173.857 176.000 0.028 0.000 1.021 145 Q CA -1.106 54.694 55.803 -0.005 0.000 0.785 145 Q CB 2.263 30.998 28.738 -0.005 0.000 1.472 145 Q HN 0.633 nan 8.270 nan 0.000 0.411 146 Y N 0.824 121.184 120.300 0.101 0.000 2.307 146 Y HA 0.266 4.819 4.550 0.005 0.000 0.324 146 Y C 0.636 176.529 175.900 -0.011 0.000 1.238 146 Y CA 0.311 58.443 58.100 0.054 0.000 1.280 146 Y CB 1.476 39.971 38.460 0.058 0.000 1.248 146 Y HN 0.797 nan 8.280 nan 0.000 0.508 147 N N -0.193 118.582 118.700 0.126 0.000 2.460 147 N HA 0.095 4.838 4.740 0.005 0.000 0.193 147 N C -0.403 175.155 175.510 0.079 0.000 1.080 147 N CA 0.094 53.182 53.050 0.064 0.000 0.869 147 N CB 0.744 39.238 38.487 0.012 0.000 1.201 147 N HN 0.356 nan 8.380 nan 0.000 0.457 148 V N -0.790 119.185 119.914 0.103 0.000 3.438 148 V HA 0.472 4.595 4.120 0.005 0.000 0.298 148 V C 0.078 176.225 176.094 0.089 0.000 1.148 148 V CA -1.118 61.238 62.300 0.093 0.000 0.994 148 V CB 0.706 32.555 31.823 0.044 0.000 1.236 148 V HN -0.062 nan 8.190 nan 0.000 0.455 149 L N 2.986 124.271 121.223 0.103 0.000 2.360 149 L HA 0.389 4.732 4.340 0.005 0.000 0.276 149 L C -2.155 174.680 176.870 -0.058 0.000 1.121 149 L CA -1.362 53.495 54.840 0.028 0.000 0.845 149 L CB 0.917 43.001 42.059 0.042 0.000 1.143 149 L HN 0.549 nan 8.230 nan 0.000 0.452 150 P HA 0.124 nan 4.420 nan 0.000 0.285 150 P C -1.160 176.081 177.300 -0.098 0.000 1.259 150 P CA -0.643 62.099 63.100 -0.597 0.000 0.794 150 P CB 0.910 31.777 31.700 -1.387 0.000 0.940 151 Q N 1.243 121.202 119.800 0.263 0.000 2.330 151 Q HA 0.306 4.649 4.340 0.005 0.000 0.279 151 Q C 1.308 177.489 176.000 0.302 0.000 1.024 151 Q CA 1.078 57.075 55.803 0.323 0.000 0.900 151 Q CB -0.109 28.848 28.738 0.364 0.000 1.221 151 Q HN 0.882 nan 8.270 nan 0.000 0.396 152 G N 1.715 110.662 108.800 0.245 0.000 2.234 152 G HA2 -0.260 3.703 3.960 0.005 0.000 0.235 152 G HA3 -0.260 3.703 3.960 0.005 0.000 0.235 152 G C -0.596 174.468 174.900 0.273 0.000 0.997 152 G CA -0.171 45.134 45.100 0.341 0.000 0.623 152 G HN 0.666 nan 8.290 nan 0.000 0.514 153 W N 2.685 123.831 121.300 -0.257 0.000 2.287 153 W HA 0.622 5.285 4.660 0.004 0.000 0.313 153 W C 1.353 177.659 176.519 -0.355 0.000 1.267 153 W CA -0.488 56.556 57.345 -0.501 0.000 1.201 153 W CB 1.000 29.955 29.460 -0.842 0.000 1.196 153 W HN 0.136 nan 8.180 nan 0.000 0.536 154 K N 3.189 123.183 120.400 -0.675 0.000 2.113 154 K HA -0.160 4.162 4.320 0.005 0.000 0.208 154 K C 1.845 177.685 176.600 -1.267 0.000 1.047 154 K CA 2.014 57.846 56.287 -0.759 0.000 0.928 154 K CB -0.530 31.671 32.500 -0.499 0.000 0.716 154 K HN 0.759 nan 8.250 nan 0.000 0.446 155 G N -0.158 107.217 108.800 -2.375 0.000 2.421 155 G HA2 -0.174 3.789 3.960 0.005 0.000 0.217 155 G HA3 -0.174 3.789 3.960 0.005 0.000 0.217 155 G C 1.383 175.385 174.900 -1.498 0.000 1.143 155 G CA 0.718 44.309 45.100 -2.516 0.000 0.784 155 G HN 0.317 nan 8.290 nan 0.000 0.541 156 S N 1.737 116.813 115.700 -1.040 0.000 2.359 156 S HA -0.108 4.365 4.470 0.005 0.000 0.223 156 S C 0.456 174.667 174.600 -0.649 0.000 1.039 156 S CA 1.717 59.451 58.200 -0.777 0.000 1.042 156 S CB -0.956 61.538 63.200 -1.178 0.000 0.915 156 S HN 0.435 nan 8.310 nan 0.000 0.439 157 P HA -0.097 nan 4.420 nan 0.000 0.215 157 P C 1.346 178.556 177.300 -0.150 0.000 1.153 157 P CA 1.696 64.727 63.100 -0.115 0.000 0.853 157 P CB -0.114 31.485 31.700 -0.169 0.000 0.788 158 A N 0.792 123.343 122.820 -0.447 0.000 1.845 158 A HA -0.131 4.192 4.320 0.005 0.000 0.215 158 A C 2.338 179.744 177.584 -0.297 0.000 1.195 158 A CA 1.568 53.321 52.037 -0.475 0.000 0.616 158 A CB -1.666 16.704 19.000 -1.049 0.000 0.832 158 A HN 0.132 nan 8.150 nan 0.000 0.443 159 I N -1.794 118.555 120.570 -0.369 0.000 3.164 159 I HA -0.152 4.020 4.170 0.005 0.000 0.278 159 I C 1.594 177.746 176.117 0.059 0.000 1.320 159 I CA 1.016 62.241 61.300 -0.124 0.000 1.422 159 I CB -0.156 37.785 38.000 -0.098 0.000 1.066 159 I HN 0.454 nan 8.210 nan 0.000 0.503 160 F N 0.149 120.054 119.950 -0.076 0.000 2.746 160 F HA 0.116 4.646 4.527 0.005 0.000 0.320 160 F C 1.991 177.790 175.800 -0.002 0.000 1.097 160 F CA -0.129 57.887 58.000 0.026 0.000 1.195 160 F CB 0.160 39.282 39.000 0.203 0.000 1.056 160 F HN -0.143 nan 8.300 nan 0.000 0.562 161 Q N 0.789 120.648 119.800 0.098 0.000 2.029 161 Q HA -0.203 4.140 4.340 0.005 0.000 0.209 161 Q C 2.127 178.093 176.000 -0.056 0.000 0.999 161 Q CA 2.909 58.737 55.803 0.041 0.000 0.857 161 Q CB -0.586 28.155 28.738 0.005 0.000 0.926 161 Q HN 0.380 nan 8.270 nan 0.000 0.415 162 S N -0.298 115.340 115.700 -0.104 0.000 2.392 162 S HA -0.254 4.219 4.470 0.005 0.000 0.225 162 S C 1.951 176.400 174.600 -0.251 0.000 1.041 162 S CA 1.505 59.621 58.200 -0.139 0.000 1.100 162 S CB -1.142 61.984 63.200 -0.125 0.000 1.029 162 S HN 0.577 nan 8.310 nan 0.000 0.424 163 S N 0.353 115.792 115.700 -0.436 0.000 2.461 163 S HA -0.160 4.312 4.470 0.005 0.000 0.246 163 S C 1.716 175.953 174.600 -0.605 0.000 1.007 163 S CA 1.460 59.277 58.200 -0.637 0.000 0.976 163 S CB -0.334 62.253 63.200 -1.021 0.000 0.763 163 S HN 0.383 nan 8.310 nan 0.000 0.508 164 M N 0.624 119.975 119.600 -0.415 0.000 2.357 164 M HA 0.108 4.591 4.480 0.005 0.000 0.266 164 M C 1.903 178.177 176.300 -0.043 0.000 1.095 164 M CA 1.552 56.807 55.300 -0.076 0.000 1.156 164 M CB -0.777 31.927 32.600 0.172 0.000 1.365 164 M HN 0.182 nan 8.290 nan 0.000 0.447 165 T N 0.540 115.056 114.554 -0.063 0.000 2.770 165 T HA -0.113 4.240 4.350 0.005 0.000 0.263 165 T C 1.783 176.459 174.700 -0.040 0.000 1.039 165 T CA 1.347 63.435 62.100 -0.019 0.000 1.142 165 T CB -0.345 68.514 68.868 -0.015 0.000 0.868 165 T HN 0.325 nan 8.240 nan 0.000 0.435 166 K N 1.870 122.201 120.400 -0.115 0.000 2.286 166 K HA -0.113 4.209 4.320 0.005 0.000 0.203 166 K C 2.098 178.585 176.600 -0.187 0.000 1.045 166 K CA 1.183 57.382 56.287 -0.147 0.000 0.935 166 K CB -0.374 31.988 32.500 -0.229 0.000 0.737 166 K HN 0.637 nan 8.250 nan 0.000 0.460 167 I N -2.857 117.592 120.570 -0.202 0.000 3.265 167 I HA 0.019 4.191 4.170 0.005 0.000 0.282 167 I C 1.436 177.739 176.117 0.309 0.000 1.207 167 I CA 0.147 61.374 61.300 -0.120 0.000 1.449 167 I CB -0.076 37.799 38.000 -0.207 0.000 1.121 167 I HN -0.145 nan 8.210 nan 0.000 0.442 168 L N 1.605 122.916 121.223 0.147 0.000 2.653 168 L HA 0.195 4.538 4.340 0.005 0.000 0.232 168 L C 2.105 179.054 176.870 0.131 0.000 1.169 168 L CA 0.200 55.117 54.840 0.129 0.000 0.951 168 L CB -0.263 41.849 42.059 0.088 0.000 1.181 168 L HN 0.376 nan 8.230 nan 0.000 0.460 169 E N 1.690 121.981 120.200 0.152 0.000 2.046 169 E HA -0.143 4.210 4.350 0.005 0.000 0.190 169 E C -0.552 176.129 176.600 0.134 0.000 0.982 169 E CA 0.950 57.428 56.400 0.130 0.000 0.800 169 E CB -0.285 29.491 29.700 0.125 0.000 0.756 169 E HN 0.310 nan 8.360 nan 0.000 0.449 170 P HA -0.132 nan 4.420 nan 0.000 0.215 170 P C 1.442 178.778 177.300 0.061 0.000 1.157 170 P CA 0.996 64.178 63.100 0.136 0.000 0.856 170 P CB -0.305 31.552 31.700 0.262 0.000 0.786 171 F N 0.893 120.733 119.950 -0.182 0.000 2.216 171 F HA -0.115 4.415 4.527 0.005 0.000 0.300 171 F C 2.672 178.438 175.800 -0.058 0.000 1.085 171 F CA 1.110 59.009 58.000 -0.169 0.000 1.326 171 F CB -0.259 38.584 39.000 -0.261 0.000 1.027 171 F HN -0.253 nan 8.300 nan 0.000 0.497 172 R N 0.775 121.379 120.500 0.173 0.000 2.075 172 R HA -0.082 4.261 4.340 0.005 0.000 0.232 172 R C 2.011 178.343 176.300 0.054 0.000 1.126 172 R CA 1.489 57.663 56.100 0.124 0.000 0.963 172 R CB -0.277 30.089 30.300 0.111 0.000 0.858 172 R HN 0.002 nan 8.270 nan 0.000 0.435 173 K N -0.436 119.986 120.400 0.035 0.000 2.262 173 K HA -0.022 4.301 4.320 0.005 0.000 0.200 173 K C 1.914 178.497 176.600 -0.029 0.000 1.049 173 K CA 0.707 57.002 56.287 0.012 0.000 0.979 173 K CB 0.093 32.609 32.500 0.027 0.000 0.773 173 K HN 0.142 nan 8.250 nan 0.000 0.474 174 Q N 1.646 121.404 119.800 -0.069 0.000 2.079 174 Q HA -0.079 4.264 4.340 0.005 0.000 0.200 174 Q C -0.231 175.654 176.000 -0.191 0.000 0.974 174 Q CA 1.586 57.303 55.803 -0.143 0.000 0.840 174 Q CB 0.123 28.723 28.738 -0.230 0.000 0.898 174 Q HN 0.177 nan 8.270 nan 0.000 0.430 175 N N -0.139 118.428 118.700 -0.222 0.000 2.757 175 N HA 0.247 4.990 4.740 0.005 0.000 0.296 175 N C -2.562 172.921 175.510 -0.045 0.000 1.874 175 N CA -1.026 51.919 53.050 -0.176 0.000 0.885 175 N CB 1.579 39.875 38.487 -0.318 0.000 1.242 175 N HN 0.102 nan 8.380 nan 0.000 0.488 176 P HA -0.028 nan 4.420 nan 0.000 0.269 176 P C -0.028 177.282 177.300 0.018 0.000 1.376 176 P CA 0.687 63.795 63.100 0.013 0.000 0.775 176 P CB 0.089 31.794 31.700 0.008 0.000 1.345 177 D N -0.722 119.688 120.400 0.016 0.000 2.423 177 D HA 0.006 4.648 4.640 0.005 0.000 0.208 177 D C 0.771 177.101 176.300 0.050 0.000 1.068 177 D CA 0.140 54.154 54.000 0.023 0.000 0.860 177 D CB 0.032 40.839 40.800 0.011 0.000 0.992 177 D HN 0.264 nan 8.370 nan 0.000 0.504 178 I N -0.524 120.093 120.570 0.079 0.000 2.355 178 I HA 0.448 4.621 4.170 0.005 0.000 0.288 178 I C -0.381 175.819 176.117 0.137 0.000 0.999 178 I CA -1.344 60.032 61.300 0.127 0.000 1.163 178 I CB 2.139 40.249 38.000 0.184 0.000 1.316 178 I HN -0.286 nan 8.210 nan 0.000 0.454 179 V N 8.094 128.076 119.914 0.114 0.000 2.488 179 V HA 0.404 4.527 4.120 0.005 0.000 0.277 179 V C 0.041 176.233 176.094 0.162 0.000 1.046 179 V CA -0.040 62.328 62.300 0.114 0.000 0.986 179 V CB 0.907 32.767 31.823 0.062 0.000 0.989 179 V HN 0.686 nan 8.190 nan 0.000 0.475 180 I N 8.292 128.969 120.570 0.178 0.000 2.339 180 I HA 0.381 4.554 4.170 0.005 0.000 0.290 180 I C -0.944 175.344 176.117 0.285 0.000 0.994 180 I CA -0.566 60.858 61.300 0.207 0.000 1.191 180 I CB 1.386 39.474 38.000 0.146 0.000 1.343 180 I HN 0.725 nan 8.210 nan 0.000 0.458 181 Y N 6.719 127.142 120.300 0.205 0.000 2.376 181 Y HA 0.412 4.965 4.550 0.005 0.000 0.340 181 Y C -0.474 175.634 175.900 0.346 0.000 0.965 181 Y CA -0.638 57.614 58.100 0.254 0.000 1.078 181 Y CB 1.590 40.206 38.460 0.260 0.000 1.193 181 Y HN 0.553 nan 8.280 nan 0.000 0.452 182 Q N 5.557 125.188 119.800 -0.282 0.000 2.282 182 Q HA 0.333 4.676 4.340 0.005 0.000 0.260 182 Q C -2.321 173.416 176.000 -0.439 0.000 0.964 182 Q CA -0.903 54.771 55.803 -0.214 0.000 0.880 182 Q CB 1.726 30.425 28.738 -0.066 0.000 1.286 182 Q HN 0.811 nan 8.270 nan 0.000 0.445 183 Y N 6.811 127.006 120.300 -0.175 0.000 2.317 183 Y HA 0.275 4.828 4.550 0.005 0.000 0.325 183 Y C -0.069 175.917 175.900 0.144 0.000 1.066 183 Y CA -0.456 57.623 58.100 -0.035 0.000 1.203 183 Y CB 0.671 39.220 38.460 0.148 0.000 1.127 183 Y HN 0.964 nan 8.280 nan 0.000 0.451 184 M N 1.431 120.892 119.600 -0.233 0.000 7.319 184 M HA -0.390 4.093 4.480 0.005 0.000 0.298 184 M C 0.211 176.605 176.300 0.156 0.000 0.480 184 M CA 2.267 57.528 55.300 -0.066 0.000 1.311 184 M CB -1.397 31.221 32.600 0.029 0.000 0.421 184 M HN 0.662 nan 8.290 nan 0.000 0.605 185 D N 0.963 121.499 120.400 0.227 0.000 2.339 185 D HA 0.176 4.818 4.640 0.005 0.000 0.217 185 D C -0.073 176.248 176.300 0.035 0.000 1.050 185 D CA 0.526 54.614 54.000 0.146 0.000 0.856 185 D CB 0.058 40.940 40.800 0.138 0.000 0.922 185 D HN 0.320 nan 8.370 nan 0.000 0.518 186 D N 0.431 120.916 120.400 0.141 0.000 2.181 186 D HA 0.333 4.976 4.640 0.005 0.000 0.248 186 D C -0.495 175.789 176.300 -0.026 0.000 1.020 186 D CA -0.531 53.484 54.000 0.025 0.000 0.891 186 D CB 2.356 43.232 40.800 0.126 0.000 1.187 186 D HN -0.119 nan 8.370 nan 0.000 0.443 187 L N 2.295 123.405 121.223 -0.188 0.000 2.349 187 L HA 0.302 4.645 4.340 0.005 0.000 0.278 187 L C -1.512 175.246 176.870 -0.185 0.000 0.996 187 L CA -0.680 54.105 54.840 -0.092 0.000 0.825 187 L CB 1.057 43.074 42.059 -0.071 0.000 1.243 187 L HN 0.243 nan 8.230 nan 0.000 0.412 188 Y N 4.365 124.782 120.300 0.195 0.000 2.434 188 Y HA 0.446 4.998 4.550 0.005 0.000 0.341 188 Y C 0.066 176.090 175.900 0.208 0.000 0.965 188 Y CA -0.702 57.548 58.100 0.251 0.000 1.205 188 Y CB 1.297 39.977 38.460 0.366 0.000 1.121 188 Y HN 0.207 nan 8.280 nan 0.000 0.507 189 V N 4.147 124.206 119.914 0.241 0.000 2.334 189 V HA 0.524 4.647 4.120 0.005 0.000 0.267 189 V C 0.593 176.838 176.094 0.250 0.000 1.040 189 V CA -0.563 61.860 62.300 0.204 0.000 0.866 189 V CB 0.585 32.480 31.823 0.121 0.000 1.019 189 V HN 0.903 nan 8.190 nan 0.000 0.468 190 G N 3.492 112.424 108.800 0.220 0.000 2.400 190 G HA2 0.752 4.715 3.960 0.005 0.000 0.333 190 G HA3 0.752 4.715 3.960 0.005 0.000 0.333 190 G C -0.307 174.693 174.900 0.165 0.000 1.143 190 G CA 0.098 45.303 45.100 0.173 0.000 0.914 190 G HN 0.887 nan 8.290 nan 0.000 0.480 191 S N -0.240 115.540 115.700 0.132 0.000 2.757 191 S HA 0.584 5.057 4.470 0.005 0.000 0.285 191 S C -0.756 173.854 174.600 0.017 0.000 1.196 191 S CA -0.642 57.628 58.200 0.117 0.000 0.856 191 S CB 2.063 65.427 63.200 0.273 0.000 1.212 191 S HN 0.340 nan 8.310 nan 0.000 0.516 192 D N -0.456 119.956 120.400 0.021 0.000 2.486 192 D HA 0.290 4.933 4.640 0.005 0.000 0.243 192 D C 0.119 176.413 176.300 -0.010 0.000 1.146 192 D CA -0.019 53.968 54.000 -0.022 0.000 0.821 192 D CB 0.181 40.969 40.800 -0.020 0.000 1.201 192 D HN 0.247 nan 8.370 nan 0.000 0.525 193 L N 1.722 122.970 121.223 0.042 0.000 2.477 193 L HA -0.021 4.322 4.340 0.005 0.000 0.289 193 L C 1.012 177.907 176.870 0.042 0.000 1.279 193 L CA 0.478 55.353 54.840 0.059 0.000 0.825 193 L CB -0.041 42.089 42.059 0.118 0.000 1.085 193 L HN -0.110 nan 8.230 nan 0.000 0.548 194 E N 0.531 120.758 120.200 0.044 0.000 2.415 194 E HA 0.007 4.360 4.350 0.005 0.000 0.262 194 E C 1.005 177.649 176.600 0.073 0.000 1.038 194 E CA -0.076 56.342 56.400 0.031 0.000 0.921 194 E CB 0.454 30.169 29.700 0.025 0.000 0.950 194 E HN 0.343 nan 8.360 nan 0.000 0.438 195 I N 2.845 123.439 120.570 0.041 0.000 2.194 195 I HA -0.214 3.959 4.170 0.005 0.000 0.246 195 I C 1.864 178.051 176.117 0.117 0.000 1.093 195 I CA 1.956 63.301 61.300 0.075 0.000 1.355 195 I CB -2.116 35.897 38.000 0.022 0.000 1.046 195 I HN 0.651 nan 8.210 nan 0.000 0.413 196 G N -0.046 108.796 108.800 0.071 0.000 2.394 196 G HA2 -0.249 3.714 3.960 0.005 0.000 0.214 196 G HA3 -0.249 3.714 3.960 0.005 0.000 0.214 196 G C 1.631 176.573 174.900 0.070 0.000 1.176 196 G CA 0.521 45.658 45.100 0.062 0.000 0.786 196 G HN 0.476 nan 8.290 nan 0.000 0.533 197 Q N -0.700 119.144 119.800 0.073 0.000 2.291 197 Q HA -0.122 4.221 4.340 0.005 0.000 0.205 197 Q C 2.053 178.110 176.000 0.095 0.000 0.970 197 Q CA 1.269 57.112 55.803 0.067 0.000 0.876 197 Q CB -0.052 28.719 28.738 0.055 0.000 0.935 197 Q HN 0.765 nan 8.270 nan 0.000 0.455 198 H N -0.040 119.048 119.070 0.030 0.000 2.273 198 H HA 0.064 4.623 4.556 0.005 0.000 0.311 198 H C 1.776 177.131 175.328 0.045 0.000 1.057 198 H CA 1.590 57.662 56.048 0.040 0.000 1.360 198 H CB 0.096 29.877 29.762 0.032 0.000 1.414 198 H HN 0.020 nan 8.280 nan 0.000 0.516 199 R N -0.473 120.022 120.500 -0.008 0.000 2.185 199 R HA -0.133 4.210 4.340 0.005 0.000 0.247 199 R C 2.047 178.319 176.300 -0.046 0.000 1.159 199 R CA 1.824 57.878 56.100 -0.076 0.000 0.988 199 R CB -0.307 30.004 30.300 0.019 0.000 0.871 199 R HN 0.399 nan 8.270 nan 0.000 0.458 200 T N 0.287 114.839 114.554 -0.004 0.000 2.896 200 T HA -0.009 4.344 4.350 0.005 0.000 0.263 200 T C 1.599 176.324 174.700 0.042 0.000 1.050 200 T CA 0.651 62.768 62.100 0.029 0.000 1.140 200 T CB 0.088 68.977 68.868 0.036 0.000 0.877 200 T HN 0.009 nan 8.240 nan 0.000 0.457 201 K N 1.011 121.423 120.400 0.020 0.000 2.365 201 K HA 0.144 4.467 4.320 0.005 0.000 0.199 201 K C 1.945 178.647 176.600 0.169 0.000 1.045 201 K CA 0.329 56.674 56.287 0.096 0.000 0.962 201 K CB -0.233 32.307 32.500 0.067 0.000 0.759 201 K HN 0.323 nan 8.250 nan 0.000 0.469 202 I N 0.446 121.012 120.570 -0.007 0.000 2.235 202 I HA -0.180 3.993 4.170 0.005 0.000 0.241 202 I C 2.168 178.340 176.117 0.091 0.000 1.085 202 I CA 0.995 62.288 61.300 -0.011 0.000 1.378 202 I CB -0.727 37.202 38.000 -0.118 0.000 1.076 202 I HN 0.115 nan 8.210 nan 0.000 0.415 203 E N 1.510 121.780 120.200 0.116 0.000 2.204 203 E HA -0.228 4.125 4.350 0.005 0.000 0.195 203 E C 1.915 178.584 176.600 0.115 0.000 0.990 203 E CA 1.335 57.815 56.400 0.134 0.000 0.821 203 E CB -0.112 29.662 29.700 0.124 0.000 0.750 203 E HN 0.420 nan 8.360 nan 0.000 0.477 204 E N -0.816 119.484 120.200 0.167 0.000 2.274 204 E HA -0.112 4.241 4.350 0.005 0.000 0.194 204 E C 1.618 178.417 176.600 0.331 0.000 0.996 204 E CA 0.446 56.997 56.400 0.250 0.000 0.840 204 E CB 0.022 29.892 29.700 0.282 0.000 0.772 204 E HN 0.217 nan 8.360 nan 0.000 0.491 205 L N 0.858 122.145 121.223 0.107 0.000 2.102 205 L HA -0.026 4.317 4.340 0.005 0.000 0.202 205 L C 1.960 178.760 176.870 -0.118 0.000 1.076 205 L CA 1.474 56.103 54.840 -0.351 0.000 0.761 205 L CB -0.118 41.548 42.059 -0.656 0.000 0.921 205 L HN -0.133 nan 8.230 nan 0.000 0.444 206 R N -0.850 119.623 120.500 -0.045 0.000 2.170 206 R HA -0.168 4.175 4.340 0.005 0.000 0.242 206 R C 1.986 178.265 176.300 -0.035 0.000 1.145 206 R CA 1.127 57.197 56.100 -0.050 0.000 0.984 206 R CB -0.199 30.071 30.300 -0.050 0.000 0.869 206 R HN 0.490 nan 8.270 nan 0.000 0.455 207 Q N -1.023 118.781 119.800 0.006 0.000 2.302 207 Q HA -0.060 4.282 4.340 0.005 0.000 0.202 207 Q C 1.773 177.753 176.000 -0.033 0.000 0.936 207 Q CA 0.931 56.727 55.803 -0.011 0.000 0.886 207 Q CB 0.067 28.812 28.738 0.011 0.000 0.986 207 Q HN 0.459 nan 8.270 nan 0.000 0.487 208 H N 0.159 119.187 119.070 -0.069 0.000 2.512 208 H HA 0.134 4.693 4.556 0.005 0.000 0.279 208 H C 1.699 176.948 175.328 -0.131 0.000 0.999 208 H CA 0.547 56.526 56.048 -0.115 0.000 1.283 208 H CB 0.441 30.213 29.762 0.017 0.000 1.421 208 H HN 0.147 nan 8.280 nan 0.000 0.554 209 L N -0.148 121.124 121.223 0.082 0.000 2.307 209 L HA -0.021 4.321 4.340 0.005 0.000 0.211 209 L C 2.579 179.485 176.870 0.060 0.000 1.099 209 L CA 0.234 55.138 54.840 0.107 0.000 0.816 209 L CB -0.025 42.042 42.059 0.014 0.000 0.952 209 L HN 0.189 nan 8.230 nan 0.000 0.455 210 L N 0.248 121.459 121.223 -0.021 0.000 2.156 210 L HA -0.147 4.195 4.340 0.005 0.000 0.208 210 L C 2.676 179.513 176.870 -0.055 0.000 1.095 210 L CA 0.851 55.669 54.840 -0.037 0.000 0.770 210 L CB -0.181 41.840 42.059 -0.063 0.000 0.914 210 L HN 0.250 nan 8.230 nan 0.000 0.439 211 R N -0.704 119.695 120.500 -0.168 0.000 2.316 211 R HA -0.168 4.175 4.340 0.005 0.000 0.232 211 R C -0.183 175.947 176.300 -0.284 0.000 1.137 211 R CA 0.838 56.727 56.100 -0.351 0.000 1.012 211 R CB 0.143 30.016 30.300 -0.711 0.000 0.859 211 R HN 0.271 nan 8.270 nan 0.000 0.474 224 E N 2.541 122.668 120.200 -0.122 0.000 2.360 224 E HA 0.096 4.449 4.350 0.005 0.000 0.269 224 E C -2.501 173.979 176.600 -0.201 0.000 1.022 224 E CA -1.734 54.576 56.400 -0.150 0.000 0.887 224 E CB 0.610 30.214 29.700 -0.161 0.000 0.990 224 E HN -0.102 nan 8.360 nan 0.000 0.426 225 P HA 0.051 nan 4.420 nan 0.000 0.263 225 P C -2.337 174.764 177.300 -0.331 0.000 1.247 225 P CA -0.732 62.227 63.100 -0.235 0.000 0.876 225 P CB 0.049 31.635 31.700 -0.189 0.000 0.928 226 P HA 0.106 nan 4.420 nan 0.000 0.274 226 P C -0.723 176.357 177.300 -0.368 0.000 1.256 226 P CA -0.167 62.663 63.100 -0.451 0.000 0.795 226 P CB 0.619 32.136 31.700 -0.305 0.000 1.038 227 F N -0.251 119.622 119.950 -0.128 0.000 2.404 227 F HA 0.342 4.871 4.527 0.005 0.000 0.345 227 F C 0.987 176.676 175.800 -0.184 0.000 1.110 227 F CA -0.482 57.445 58.000 -0.122 0.000 1.130 227 F CB -0.013 38.952 39.000 -0.058 0.000 1.129 227 F HN 0.034 nan 8.300 nan 0.000 0.500 228 L N 1.747 122.928 121.223 -0.070 0.000 2.448 228 L HA 0.315 4.658 4.340 0.005 0.000 0.258 228 L C -0.349 176.423 176.870 -0.164 0.000 1.104 228 L CA -0.851 53.763 54.840 -0.376 0.000 0.800 228 L CB 0.662 42.252 42.059 -0.782 0.000 1.241 228 L HN 0.765 nan 8.230 nan 0.000 0.472 229 W N 2.843 124.129 121.300 -0.024 0.000 6.111 229 W HA -0.256 4.407 4.660 0.004 0.000 0.409 229 W C 0.712 177.227 176.519 -0.007 0.000 1.586 229 W CA -0.348 56.997 57.345 -0.001 0.000 1.027 229 W CB -1.340 28.155 29.460 0.059 0.000 2.784 229 W HN 0.641 nan 8.180 nan 0.000 1.485 230 M N -1.362 118.305 119.600 0.112 0.000 2.907 230 M HA -0.263 4.220 4.480 0.005 0.000 0.186 230 M C 1.471 177.677 176.300 -0.156 0.000 0.631 230 M CA 2.621 57.850 55.300 -0.118 0.000 0.700 230 M CB -2.011 30.397 32.600 -0.320 0.000 2.523 230 M HN 1.091 nan 8.290 nan 0.000 0.323 231 G N -1.790 107.043 108.800 0.056 0.000 2.184 231 G HA2 -0.319 3.644 3.960 0.005 0.000 0.264 231 G HA3 -0.319 3.644 3.960 0.005 0.000 0.264 231 G C 0.157 175.031 174.900 -0.043 0.000 0.975 231 G CA 0.384 45.472 45.100 -0.020 0.000 0.642 231 G HN 0.636 nan 8.290 nan 0.000 0.536 232 Y N 0.280 120.573 120.300 -0.012 0.000 2.334 232 Y HA 0.472 5.025 4.550 0.005 0.000 0.325 232 Y C 1.168 177.069 175.900 0.003 0.000 1.308 232 Y CA -1.001 57.095 58.100 -0.007 0.000 1.389 232 Y CB 0.694 39.181 38.460 0.044 0.000 1.328 232 Y HN 0.165 nan 8.280 nan 0.000 0.532 233 E N 0.306 120.538 120.200 0.054 0.000 2.602 233 E HA 0.228 4.581 4.350 0.005 0.000 0.255 233 E C 0.122 176.573 176.600 -0.248 0.000 1.268 233 E CA -0.130 56.187 56.400 -0.139 0.000 1.007 233 E CB 0.591 30.083 29.700 -0.346 0.000 1.208 233 E HN 0.474 nan 8.360 nan 0.000 0.584 234 L N -0.389 120.645 121.223 -0.314 0.000 2.730 234 L HA 0.154 4.497 4.340 0.005 0.000 0.236 234 L C -0.536 176.276 176.870 -0.096 0.000 1.061 234 L CA -0.186 54.618 54.840 -0.060 0.000 0.898 234 L CB 0.192 42.434 42.059 0.305 0.000 1.270 234 L HN 0.497 nan 8.230 nan 0.000 0.500 235 H N -1.283 117.773 119.070 -0.024 0.000 2.905 235 H HA -0.089 4.469 4.556 0.005 0.000 0.331 235 H C -2.114 172.953 175.328 -0.435 0.000 1.078 235 H CA 0.045 56.001 56.048 -0.153 0.000 1.084 235 H CB -1.162 28.570 29.762 -0.050 0.000 1.617 235 H HN 0.200 nan 8.280 nan 0.000 0.383 236 P HA -0.113 nan 4.420 nan 0.000 0.223 236 P C 1.608 178.281 177.300 -1.046 0.000 1.151 236 P CA 1.120 63.149 63.100 -1.784 0.000 0.787 236 P CB 0.401 31.381 31.700 -1.200 0.000 0.788 237 D N 0.182 120.284 120.400 -0.497 0.000 2.097 237 D HA -0.170 4.473 4.640 0.005 0.000 0.195 237 D C 1.431 177.651 176.300 -0.135 0.000 0.989 237 D CA 1.317 55.164 54.000 -0.255 0.000 0.827 237 D CB 0.089 40.794 40.800 -0.159 0.000 0.966 237 D HN -0.052 nan 8.370 nan 0.000 0.456 238 K N -0.054 120.306 120.400 -0.067 0.000 2.283 238 K HA -0.083 4.240 4.320 0.005 0.000 0.202 238 K C 0.181 176.929 176.600 0.248 0.000 1.048 238 K CA -0.011 56.331 56.287 0.092 0.000 0.948 238 K CB -0.366 32.217 32.500 0.139 0.000 0.742 238 K HN 0.223 nan 8.250 nan 0.000 0.458 239 W N 3.099 124.415 121.300 0.028 0.000 2.879 239 W HA -0.022 4.641 4.660 0.005 0.000 0.388 239 W C 0.579 177.119 176.519 0.034 0.000 1.315 239 W CA -0.264 57.101 57.345 0.034 0.000 1.400 239 W CB -1.824 27.639 29.460 0.005 0.000 1.537 239 W HN -0.013 nan 8.180 nan 0.000 0.554 240 T N -0.603 114.095 114.554 0.240 0.000 2.934 240 T HA 0.667 5.019 4.350 0.005 0.000 0.283 240 T C -0.250 174.528 174.700 0.130 0.000 1.005 240 T CA -0.923 61.269 62.100 0.153 0.000 1.041 240 T CB 1.992 70.928 68.868 0.113 0.000 1.042 240 T HN -0.022 nan 8.240 nan 0.000 0.505 241 V N 2.851 122.833 119.914 0.114 0.000 2.481 241 V HA 0.314 4.436 4.120 0.005 0.000 0.286 241 V C 0.268 176.414 176.094 0.087 0.000 1.042 241 V CA -0.714 61.650 62.300 0.107 0.000 0.928 241 V CB 1.399 33.296 31.823 0.123 0.000 0.986 241 V HN 0.880 nan 8.190 nan 0.000 0.462 242 Q N 4.811 124.654 119.800 0.072 0.000 2.465 242 Q HA 0.337 4.680 4.340 0.005 0.000 0.237 242 Q C -2.367 173.704 176.000 0.119 0.000 1.051 242 Q CA -1.693 54.156 55.803 0.076 0.000 0.874 242 Q CB 1.329 30.092 28.738 0.042 0.000 1.207 242 Q HN 0.538 nan 8.270 nan 0.000 0.508 243 P HA -0.018 nan 4.420 nan 0.000 0.271 243 P C -0.149 177.227 177.300 0.127 0.000 1.233 243 P CA -0.110 63.057 63.100 0.110 0.000 0.795 243 P CB 0.629 32.367 31.700 0.062 0.000 0.936 244 I N 0.824 121.460 120.570 0.110 0.000 2.474 244 I HA 0.131 4.304 4.170 0.005 0.000 0.287 244 I C 0.448 176.604 176.117 0.065 0.000 1.048 244 I CA -0.238 61.136 61.300 0.123 0.000 1.383 244 I CB 0.559 38.622 38.000 0.105 0.000 1.412 244 I HN 0.097 nan 8.210 nan 0.000 0.531 245 V N 5.552 125.518 119.914 0.086 0.000 2.769 245 V HA 0.675 4.798 4.120 0.005 0.000 0.312 245 V C -0.435 175.703 176.094 0.072 0.000 1.058 245 V CA -0.904 61.434 62.300 0.063 0.000 0.952 245 V CB 2.183 34.045 31.823 0.065 0.000 1.019 245 V HN 0.499 nan 8.190 nan 0.000 0.445 246 L N 2.634 123.898 121.223 0.068 0.000 2.346 246 L HA 0.615 4.958 4.340 0.005 0.000 0.274 246 L C -2.398 174.552 176.870 0.132 0.000 1.007 246 L CA -1.811 53.093 54.840 0.105 0.000 0.818 246 L CB 2.084 44.197 42.059 0.090 0.000 1.284 246 L HN 0.487 nan 8.230 nan 0.000 0.424 247 P HA 0.053 nan 4.420 nan 0.000 0.264 247 P C -0.917 176.473 177.300 0.150 0.000 1.193 247 P CA -0.074 63.072 63.100 0.077 0.000 0.763 247 P CB 0.510 32.190 31.700 -0.034 0.000 0.810 248 E N 3.056 123.295 120.200 0.065 0.000 2.081 248 E HA 0.257 4.610 4.350 0.005 0.000 0.276 248 E C -0.648 175.940 176.600 -0.021 0.000 0.950 248 E CA -0.441 56.033 56.400 0.123 0.000 0.776 248 E CB 0.360 30.108 29.700 0.081 0.000 1.094 248 E HN 0.208 nan 8.360 nan 0.000 0.402 249 K N 2.924 123.284 120.400 -0.066 0.000 2.350 249 K HA 0.314 4.637 4.320 0.005 0.000 0.241 249 K C -0.272 176.275 176.600 -0.089 0.000 0.994 249 K CA -0.841 55.247 56.287 -0.332 0.000 0.839 249 K CB 1.521 33.388 32.500 -1.055 0.000 1.244 249 K HN 0.324 nan 8.250 nan 0.000 0.443 250 D N 0.189 120.517 120.400 -0.120 0.000 2.129 250 D HA -0.002 4.641 4.640 0.005 0.000 0.220 250 D C -0.060 176.273 176.300 0.056 0.000 0.988 250 D CA 1.187 55.186 54.000 -0.002 0.000 0.904 250 D CB 0.249 41.033 40.800 -0.027 0.000 1.018 250 D HN 0.261 nan 8.370 nan 0.000 0.444 251 S N -0.919 114.768 115.700 -0.021 0.000 2.617 251 S HA 0.433 4.906 4.470 0.005 0.000 0.283 251 S C -1.115 173.460 174.600 -0.043 0.000 1.189 251 S CA -0.574 57.662 58.200 0.060 0.000 1.036 251 S CB 0.804 64.019 63.200 0.026 0.000 1.014 251 S HN 0.183 nan 8.310 nan 0.000 0.522 252 W N 1.688 122.986 121.300 -0.004 0.000 2.471 252 W HA 0.407 5.071 4.660 0.005 0.000 0.318 252 W C 0.524 177.042 176.519 -0.002 0.000 1.034 252 W CA -0.647 56.697 57.345 -0.003 0.000 1.224 252 W CB 0.963 30.421 29.460 -0.004 0.000 1.335 252 W HN 0.676 nan 8.180 nan 0.000 0.452 253 T N -1.358 113.270 114.554 0.123 0.000 2.874 253 T HA 0.249 4.601 4.350 0.005 0.000 0.281 253 T C 0.971 175.741 174.700 0.117 0.000 0.994 253 T CA -0.717 61.435 62.100 0.087 0.000 1.015 253 T CB 1.358 70.241 68.868 0.025 0.000 1.028 253 T HN 0.197 nan 8.240 nan 0.000 0.523 254 V N 1.884 121.847 119.914 0.083 0.000 2.317 254 V HA -0.248 3.875 4.120 0.005 0.000 0.251 254 V C 2.823 178.965 176.094 0.080 0.000 1.065 254 V CA 2.438 64.784 62.300 0.076 0.000 1.049 254 V CB -1.265 30.587 31.823 0.049 0.000 0.651 254 V HN 1.031 nan 8.190 nan 0.000 0.450 255 N N -0.201 118.536 118.700 0.062 0.000 2.058 255 N HA -0.226 4.517 4.740 0.005 0.000 0.191 255 N C 1.612 177.170 175.510 0.079 0.000 1.037 255 N CA 1.672 54.754 53.050 0.054 0.000 0.848 255 N CB -0.094 38.407 38.487 0.025 0.000 1.021 255 N HN 0.452 nan 8.380 nan 0.000 0.422 256 D N 1.026 121.475 120.400 0.081 0.000 2.133 256 D HA -0.173 4.470 4.640 0.005 0.000 0.192 256 D C 2.033 178.506 176.300 0.288 0.000 1.001 256 D CA 1.000 55.065 54.000 0.108 0.000 0.844 256 D CB -0.377 40.420 40.800 -0.005 0.000 0.944 256 D HN 0.438 nan 8.370 nan 0.000 0.447 257 I N 0.734 121.500 120.570 0.326 0.000 2.226 257 I HA -0.275 3.897 4.170 0.005 0.000 0.245 257 I C 2.489 178.697 176.117 0.152 0.000 1.100 257 I CA 1.022 62.478 61.300 0.259 0.000 1.374 257 I CB -0.309 37.786 38.000 0.158 0.000 1.057 257 I HN 0.021 nan 8.210 nan 0.000 0.413 258 Q N 0.809 120.681 119.800 0.121 0.000 2.084 258 Q HA -0.206 4.137 4.340 0.005 0.000 0.202 258 Q C 2.199 178.266 176.000 0.111 0.000 0.978 258 Q CA 1.299 57.158 55.803 0.092 0.000 0.844 258 Q CB -0.127 28.655 28.738 0.074 0.000 0.898 258 Q HN 0.486 nan 8.270 nan 0.000 0.426 259 K N 0.375 120.852 120.400 0.128 0.000 2.148 259 K HA -0.120 4.203 4.320 0.005 0.000 0.204 259 K C 2.096 178.798 176.600 0.171 0.000 1.050 259 K CA 0.594 56.969 56.287 0.147 0.000 0.942 259 K CB -0.154 32.416 32.500 0.117 0.000 0.724 259 K HN 0.108 nan 8.250 nan 0.000 0.446 260 L N 1.232 122.565 121.223 0.183 0.000 2.017 260 L HA -0.165 4.178 4.340 0.005 0.000 0.208 260 L C 2.139 179.056 176.870 0.079 0.000 1.073 260 L CA 1.464 56.406 54.840 0.169 0.000 0.745 260 L CB -0.407 41.781 42.059 0.214 0.000 0.894 260 L HN -0.148 nan 8.230 nan 0.000 0.432 261 V N -0.088 119.861 119.914 0.058 0.000 2.295 261 V HA -0.196 3.926 4.120 0.005 0.000 0.246 261 V C 2.605 178.704 176.094 0.010 0.000 1.049 261 V CA 1.742 64.051 62.300 0.014 0.000 1.024 261 V CB -1.612 30.219 31.823 0.013 0.000 0.648 261 V HN 0.629 nan 8.190 nan 0.000 0.447 262 G N -0.378 108.462 108.800 0.067 0.000 2.459 262 G HA2 -0.355 3.608 3.960 0.005 0.000 0.217 262 G HA3 -0.355 3.608 3.960 0.005 0.000 0.217 262 G C 1.650 176.514 174.900 -0.060 0.000 1.183 262 G CA 1.280 46.436 45.100 0.094 0.000 0.776 262 G HN 0.487 nan 8.290 nan 0.000 0.552 263 K N -0.124 120.262 120.400 -0.023 0.000 2.057 263 K HA 0.046 4.369 4.320 0.005 0.000 0.207 263 K C 2.578 179.067 176.600 -0.186 0.000 1.049 263 K CA 0.887 57.005 56.287 -0.282 0.000 0.931 263 K CB -0.266 32.268 32.500 0.057 0.000 0.714 263 K HN 0.343 nan 8.250 nan 0.000 0.440 264 L N 0.723 121.885 121.223 -0.102 0.000 2.017 264 L HA -0.214 4.129 4.340 0.005 0.000 0.208 264 L C 2.352 179.115 176.870 -0.179 0.000 1.073 264 L CA 1.496 56.262 54.840 -0.123 0.000 0.745 264 L CB -0.661 41.342 42.059 -0.094 0.000 0.894 264 L HN 0.344 nan 8.230 nan 0.000 0.432 265 N N -0.287 118.318 118.700 -0.158 0.000 2.061 265 N HA -0.292 4.451 4.740 0.005 0.000 0.193 265 N C 1.661 177.023 175.510 -0.247 0.000 1.030 265 N CA 1.814 54.765 53.050 -0.164 0.000 0.856 265 N CB -0.327 38.098 38.487 -0.105 0.000 1.023 265 N HN 0.398 nan 8.380 nan 0.000 0.424 266 W N 1.080 122.033 121.300 -0.579 0.000 2.354 266 W HA -0.009 4.654 4.660 0.006 0.000 0.315 266 W C 2.079 178.263 176.519 -0.559 0.000 1.206 266 W CA 2.145 59.041 57.345 -0.749 0.000 1.290 266 W CB -0.864 27.674 29.460 -1.536 0.000 1.152 266 W HN 0.111 nan 8.180 nan 0.000 0.489 267 A N -0.234 122.067 122.820 -0.865 0.000 2.209 267 A HA -0.075 4.248 4.320 0.005 0.000 0.212 267 A C 1.996 179.255 177.584 -0.541 0.000 1.158 267 A CA 1.597 53.045 52.037 -0.982 0.000 0.742 267 A CB -1.148 17.511 19.000 -0.569 0.000 0.790 267 A HN 0.337 nan 8.150 nan 0.000 0.472 268 S N -0.425 115.016 115.700 -0.431 0.000 2.423 268 S HA -0.188 4.285 4.470 0.005 0.000 0.231 268 S C 1.985 176.387 174.600 -0.330 0.000 1.014 268 S CA 1.423 59.452 58.200 -0.286 0.000 0.965 268 S CB -0.342 62.726 63.200 -0.221 0.000 0.785 268 S HN 0.725 nan 8.310 nan 0.000 0.495 269 Q N 0.119 119.624 119.800 -0.491 0.000 2.135 269 Q HA -0.074 4.268 4.340 0.005 0.000 0.204 269 Q C 1.948 177.649 176.000 -0.498 0.000 0.981 269 Q CA 1.752 57.242 55.803 -0.522 0.000 0.856 269 Q CB -0.206 28.027 28.738 -0.842 0.000 0.902 269 Q HN 0.618 nan 8.270 nan 0.000 0.425 270 I N -1.436 118.787 120.570 -0.578 0.000 2.364 270 I HA -0.110 4.063 4.170 0.005 0.000 0.241 270 I C 0.204 176.042 176.117 -0.465 0.000 1.082 270 I CA 0.402 61.381 61.300 -0.535 0.000 1.401 270 I CB 0.152 37.753 38.000 -0.664 0.000 1.126 270 I HN 0.031 nan 8.210 nan 0.000 0.429 271 Y N 1.720 121.830 120.300 -0.318 0.000 2.594 271 Y HA 0.260 4.812 4.550 0.005 0.000 0.342 271 Y C -1.836 173.932 175.900 -0.220 0.000 1.010 271 Y CA -2.175 55.779 58.100 -0.244 0.000 1.270 271 Y CB 0.021 38.338 38.460 -0.238 0.000 1.125 271 Y HN -0.001 nan 8.280 nan 0.000 0.513 272 P HA -0.104 nan 4.420 nan 0.000 0.228 272 P C 1.483 178.746 177.300 -0.062 0.000 1.151 272 P CA 1.099 64.149 63.100 -0.082 0.000 0.770 272 P CB 0.390 32.041 31.700 -0.082 0.000 0.786 273 G N -0.901 107.874 108.800 -0.042 0.000 2.813 273 G HA2 -0.004 3.959 3.960 0.005 0.000 0.209 273 G HA3 -0.004 3.959 3.960 0.005 0.000 0.209 273 G C 0.545 175.402 174.900 -0.071 0.000 1.150 273 G CA -0.177 44.892 45.100 -0.051 0.000 0.785 273 G HN 0.242 nan 8.290 nan 0.000 0.535 274 I N 1.218 121.738 120.570 -0.084 0.000 2.556 274 I HA 0.164 4.337 4.170 0.005 0.000 0.284 274 I C 0.041 176.099 176.117 -0.097 0.000 1.114 274 I CA 0.419 61.654 61.300 -0.108 0.000 1.418 274 I CB 0.884 38.803 38.000 -0.135 0.000 1.394 274 I HN -0.030 nan 8.210 nan 0.000 0.552 275 K N 5.347 125.691 120.400 -0.093 0.000 2.375 275 K HA 0.485 4.808 4.320 0.005 0.000 0.249 275 K C 0.123 176.672 176.600 -0.086 0.000 0.942 275 K CA -0.607 55.631 56.287 -0.082 0.000 0.806 275 K CB 2.875 35.332 32.500 -0.072 0.000 1.227 275 K HN 0.488 nan 8.250 nan 0.000 0.430 276 V N -1.357 118.511 119.914 -0.076 0.000 3.426 276 V HA 0.067 4.190 4.120 0.005 0.000 0.279 276 V C 1.372 177.428 176.094 -0.063 0.000 1.544 276 V CA -0.098 62.157 62.300 -0.074 0.000 1.017 276 V CB 0.009 31.792 31.823 -0.067 0.000 0.821 276 V HN 0.687 nan 8.190 nan 0.000 0.432 277 R N 0.805 121.271 120.500 -0.057 0.000 2.159 277 R HA -0.292 4.051 4.340 0.005 0.000 0.252 277 R C 2.226 178.497 176.300 -0.049 0.000 1.144 277 R CA 2.658 58.730 56.100 -0.047 0.000 0.961 277 R CB -0.658 29.616 30.300 -0.044 0.000 0.877 277 R HN 0.529 nan 8.270 nan 0.000 0.444 278 Q N 0.427 120.192 119.800 -0.059 0.000 2.230 278 Q HA 0.044 4.387 4.340 0.005 0.000 0.202 278 Q C 1.853 177.810 176.000 -0.072 0.000 0.963 278 Q CA 1.157 56.923 55.803 -0.063 0.000 0.866 278 Q CB 0.147 28.843 28.738 -0.071 0.000 0.931 278 Q HN 0.371 nan 8.270 nan 0.000 0.452 279 L N -1.608 119.566 121.223 -0.080 0.000 2.162 279 L HA -0.088 4.255 4.340 0.005 0.000 0.205 279 L C 2.086 178.923 176.870 -0.055 0.000 1.086 279 L CA 0.343 55.130 54.840 -0.088 0.000 0.778 279 L CB -0.203 41.792 42.059 -0.107 0.000 0.928 279 L HN 0.219 nan 8.230 nan 0.000 0.446 280 C N 0.093 119.368 119.300 -0.043 0.000 2.430 280 C HA -0.115 4.348 4.460 0.005 0.000 0.288 280 C C 2.670 177.647 174.990 -0.022 0.000 1.448 280 C CA 0.765 59.767 59.018 -0.026 0.000 1.784 280 C CB -0.878 26.848 27.740 -0.024 0.000 1.776 280 C HN 0.392 nan 8.230 nan 0.000 0.547 281 K N 0.296 120.678 120.400 -0.030 0.000 2.116 281 K HA 0.041 4.364 4.320 0.005 0.000 0.203 281 K C 1.717 178.305 176.600 -0.021 0.000 1.052 281 K CA 0.917 57.189 56.287 -0.025 0.000 0.952 281 K CB -0.184 32.297 32.500 -0.031 0.000 0.729 281 K HN 0.459 nan 8.250 nan 0.000 0.446 282 L N 0.982 122.188 121.223 -0.028 0.000 2.353 282 L HA -0.114 4.229 4.340 0.005 0.000 0.220 282 L C 1.133 178.001 176.870 -0.003 0.000 1.133 282 L CA 0.793 55.622 54.840 -0.019 0.000 0.798 282 L CB -0.151 41.889 42.059 -0.031 0.000 0.922 282 L HN 0.137 nan 8.230 nan 0.000 0.445 283 L N 0.120 121.342 121.223 -0.002 0.000 3.047 283 L HA 0.268 4.610 4.340 0.005 0.000 0.242 283 L C 0.229 177.103 176.870 0.005 0.000 1.315 283 L CA -0.159 54.686 54.840 0.008 0.000 1.042 283 L CB 0.078 42.145 42.059 0.014 0.000 1.420 283 L HN 0.080 nan 8.230 nan 0.000 0.517 284 R N 0.167 120.668 120.500 0.002 0.000 2.536 284 R HA 0.723 5.065 4.340 0.005 0.000 0.279 284 R C 0.556 176.859 176.300 0.005 0.000 1.001 284 R CA 0.230 56.331 56.100 0.002 0.000 1.027 284 R CB 1.686 31.985 30.300 -0.002 0.000 1.096 284 R HN 0.362 nan 8.270 nan 0.000 0.502 285 G N 0.433 109.236 108.800 0.005 0.000 2.725 285 G HA2 -0.260 3.703 3.960 0.005 0.000 0.220 285 G HA3 -0.260 3.703 3.960 0.005 0.000 0.220 285 G C -0.587 174.318 174.900 0.009 0.000 1.357 285 G CA -0.296 44.808 45.100 0.006 0.000 0.866 285 G HN 0.625 nan 8.290 nan 0.000 0.548 286 T N -0.879 113.681 114.554 0.009 0.000 3.149 286 T HA 0.653 5.005 4.350 0.005 0.000 0.373 286 T C 0.135 174.842 174.700 0.011 0.000 1.364 286 T CA -0.469 61.638 62.100 0.011 0.000 1.110 286 T CB 0.883 69.757 68.868 0.009 0.000 1.127 286 T HN 0.710 nan 8.240 nan 0.000 0.576 287 K N 1.541 121.949 120.400 0.014 0.000 2.109 287 K HA 0.727 5.050 4.320 0.005 0.000 0.243 287 K C 0.245 176.854 176.600 0.016 0.000 1.006 287 K CA -1.041 55.255 56.287 0.015 0.000 0.917 287 K CB 1.138 33.649 32.500 0.018 0.000 1.081 287 K HN 0.599 nan 8.250 nan 0.000 0.468 288 A N 1.677 124.506 122.820 0.015 0.000 2.409 288 A HA 0.067 4.389 4.320 0.005 0.000 0.262 288 A C 1.022 178.617 177.584 0.017 0.000 1.113 288 A CA -0.347 51.698 52.037 0.014 0.000 0.790 288 A CB 0.022 19.029 19.000 0.011 0.000 1.046 288 A HN 0.687 nan 8.150 nan 0.000 0.496 289 L N 2.749 123.981 121.223 0.016 0.000 2.137 289 L HA -0.206 4.137 4.340 0.005 0.000 0.213 289 L C 2.696 179.577 176.870 0.018 0.000 1.085 289 L CA 2.874 57.726 54.840 0.019 0.000 0.760 289 L CB -0.676 41.391 42.059 0.013 0.000 0.893 289 L HN 0.907 nan 8.230 nan 0.000 0.434 290 T N -4.037 110.525 114.554 0.013 0.000 3.065 290 T HA -0.013 4.339 4.350 0.005 0.000 0.252 290 T C 0.850 175.559 174.700 0.015 0.000 1.099 290 T CA -0.312 61.793 62.100 0.009 0.000 1.063 290 T CB -0.361 68.509 68.868 0.002 0.000 0.948 290 T HN 0.370 nan 8.240 nan 0.000 0.506 291 E N 2.247 122.459 120.200 0.020 0.000 2.493 291 E HA 0.130 4.482 4.350 0.005 0.000 0.255 291 E C -0.654 175.968 176.600 0.035 0.000 0.999 291 E CA -0.343 56.071 56.400 0.023 0.000 0.934 291 E CB 0.453 30.166 29.700 0.022 0.000 0.940 291 E HN 0.131 nan 8.360 nan 0.000 0.473 292 V N 6.759 126.694 119.914 0.035 0.000 2.555 292 V HA 0.150 4.273 4.120 0.005 0.000 0.286 292 V C 0.552 176.683 176.094 0.062 0.000 1.044 292 V CA 0.044 62.376 62.300 0.053 0.000 1.026 292 V CB 0.723 32.573 31.823 0.044 0.000 0.981 292 V HN 0.597 nan 8.190 nan 0.000 0.480 293 I N 7.138 127.762 120.570 0.091 0.000 2.382 293 I HA 0.361 4.534 4.170 0.005 0.000 0.286 293 I C -2.090 174.075 176.117 0.080 0.000 1.002 293 I CA -1.895 59.449 61.300 0.074 0.000 1.135 293 I CB 2.416 40.455 38.000 0.065 0.000 1.288 293 I HN 0.490 nan 8.210 nan 0.000 0.448 294 P HA 0.146 nan 4.420 nan 0.000 0.271 294 P C -1.130 176.171 177.300 0.002 0.000 1.218 294 P CA -0.385 62.739 63.100 0.040 0.000 0.780 294 P CB 0.907 32.622 31.700 0.024 0.000 0.901 295 L N 2.469 123.675 121.223 -0.028 0.000 2.265 295 L HA 0.293 4.636 4.340 0.005 0.000 0.288 295 L C 1.569 178.396 176.870 -0.071 0.000 1.058 295 L CA -0.154 54.630 54.840 -0.093 0.000 0.809 295 L CB -0.035 41.908 42.059 -0.193 0.000 1.179 295 L HN 0.439 nan 8.230 nan 0.000 0.429 296 T N -1.602 112.912 114.554 -0.066 0.000 2.855 296 T HA 0.032 4.384 4.350 0.005 0.000 0.322 296 T C 1.123 175.787 174.700 -0.061 0.000 1.088 296 T CA -0.146 61.923 62.100 -0.052 0.000 1.104 296 T CB 0.874 69.713 68.868 -0.047 0.000 0.996 296 T HN 0.688 nan 8.240 nan 0.000 0.549 297 E N 1.012 121.184 120.200 -0.047 0.000 2.033 297 E HA -0.193 4.160 4.350 0.005 0.000 0.199 297 E C 2.062 178.629 176.600 -0.056 0.000 1.011 297 E CA 2.233 58.605 56.400 -0.046 0.000 0.815 297 E CB -0.440 29.239 29.700 -0.034 0.000 0.755 297 E HN 0.878 nan 8.360 nan 0.000 0.451 298 E N -0.056 120.113 120.200 -0.052 0.000 2.086 298 E HA -0.294 4.059 4.350 0.005 0.000 0.200 298 E C 2.068 178.625 176.600 -0.073 0.000 1.012 298 E CA 1.263 57.630 56.400 -0.055 0.000 0.812 298 E CB -0.337 29.334 29.700 -0.049 0.000 0.743 298 E HN 0.404 nan 8.360 nan 0.000 0.453 299 A N 1.467 124.235 122.820 -0.086 0.000 1.855 299 A HA -0.235 4.088 4.320 0.005 0.000 0.215 299 A C 2.139 179.637 177.584 -0.144 0.000 1.191 299 A CA 1.691 53.658 52.037 -0.117 0.000 0.613 299 A CB -0.493 18.429 19.000 -0.131 0.000 0.829 299 A HN 0.207 nan 8.150 nan 0.000 0.442 300 E N 0.584 120.701 120.200 -0.138 0.000 2.130 300 E HA -0.191 4.161 4.350 0.005 0.000 0.196 300 E C 1.759 178.291 176.600 -0.112 0.000 0.998 300 E CA 1.692 58.007 56.400 -0.142 0.000 0.806 300 E CB -0.499 29.139 29.700 -0.104 0.000 0.738 300 E HN 0.620 nan 8.360 nan 0.000 0.459 301 L N 0.187 121.357 121.223 -0.089 0.000 2.093 301 L HA -0.074 4.269 4.340 0.005 0.000 0.208 301 L C 2.734 179.555 176.870 -0.082 0.000 1.085 301 L CA 1.687 56.483 54.840 -0.073 0.000 0.755 301 L CB -0.723 41.301 42.059 -0.058 0.000 0.904 301 L HN 0.294 nan 8.230 nan 0.000 0.435 302 E N 0.876 121.020 120.200 -0.092 0.000 2.153 302 E HA -0.227 4.126 4.350 0.005 0.000 0.194 302 E C 2.333 178.866 176.600 -0.112 0.000 0.988 302 E CA 0.804 57.147 56.400 -0.096 0.000 0.811 302 E CB 0.098 29.740 29.700 -0.096 0.000 0.746 302 E HN 0.486 nan 8.360 nan 0.000 0.466 303 L N 0.305 121.447 121.223 -0.135 0.000 2.023 303 L HA -0.071 4.272 4.340 0.005 0.000 0.205 303 L C 2.562 179.365 176.870 -0.111 0.000 1.073 303 L CA 1.336 56.086 54.840 -0.150 0.000 0.745 303 L CB -0.526 41.402 42.059 -0.218 0.000 0.900 303 L HN 0.264 nan 8.230 nan 0.000 0.435 304 A N -0.520 122.243 122.820 -0.096 0.000 1.948 304 A HA -0.303 4.020 4.320 0.005 0.000 0.220 304 A C 2.118 179.659 177.584 -0.072 0.000 1.177 304 A CA 2.116 54.111 52.037 -0.069 0.000 0.636 304 A CB -0.596 18.370 19.000 -0.057 0.000 0.815 304 A HN 0.599 nan 8.150 nan 0.000 0.449 305 E N -0.512 119.641 120.200 -0.079 0.000 2.072 305 E HA -0.156 4.196 4.350 0.005 0.000 0.190 305 E C 1.686 178.225 176.600 -0.102 0.000 0.982 305 E CA 0.903 57.255 56.400 -0.080 0.000 0.803 305 E CB -0.089 29.566 29.700 -0.075 0.000 0.755 305 E HN 0.582 nan 8.360 nan 0.000 0.453 306 N N 0.718 119.350 118.700 -0.114 0.000 2.166 306 N HA -0.128 4.615 4.740 0.005 0.000 0.186 306 N C 1.718 177.133 175.510 -0.159 0.000 1.019 306 N CA 0.760 53.724 53.050 -0.144 0.000 0.856 306 N CB -0.193 38.213 38.487 -0.136 0.000 0.993 306 N HN 0.141 nan 8.380 nan 0.000 0.426 307 R N 1.015 121.445 120.500 -0.116 0.000 2.080 307 R HA -0.073 4.269 4.340 0.005 0.000 0.236 307 R C 1.744 177.976 176.300 -0.114 0.000 1.137 307 R CA 0.903 56.944 56.100 -0.099 0.000 0.943 307 R CB -0.236 30.030 30.300 -0.056 0.000 0.846 307 R HN 0.259 nan 8.270 nan 0.000 0.431 308 E N 0.868 121.008 120.200 -0.099 0.000 2.097 308 E HA -0.178 4.175 4.350 0.005 0.000 0.196 308 E C 2.065 178.586 176.600 -0.131 0.000 1.000 308 E CA 1.172 57.518 56.400 -0.089 0.000 0.804 308 E CB -0.278 29.381 29.700 -0.067 0.000 0.740 308 E HN 0.403 nan 8.360 nan 0.000 0.454 309 I N 0.607 121.067 120.570 -0.183 0.000 2.361 309 I HA -0.247 3.926 4.170 0.005 0.000 0.251 309 I C 2.110 177.932 176.117 -0.491 0.000 1.133 309 I CA 0.867 62.006 61.300 -0.269 0.000 1.413 309 I CB -0.302 37.534 38.000 -0.273 0.000 1.073 309 I HN 0.028 nan 8.210 nan 0.000 0.424 310 L N 0.233 121.164 121.223 -0.488 0.000 2.558 310 L HA 0.012 4.355 4.340 0.005 0.000 0.225 310 L C 2.178 178.903 176.870 -0.243 0.000 1.128 310 L CA 0.333 54.834 54.840 -0.564 0.000 0.868 310 L CB -0.501 41.315 42.059 -0.406 0.000 1.006 310 L HN 0.130 nan 8.230 nan 0.000 0.454 311 K N 0.826 121.136 120.400 -0.151 0.000 2.211 311 K HA -0.081 4.242 4.320 0.005 0.000 0.204 311 K C 0.133 176.734 176.600 0.001 0.000 1.047 311 K CA 1.045 57.301 56.287 -0.053 0.000 0.935 311 K CB 0.102 32.581 32.500 -0.035 0.000 0.728 311 K HN 0.481 nan 8.250 nan 0.000 0.452 312 E N -0.350 119.861 120.200 0.018 0.000 2.392 312 E HA 0.298 4.651 4.350 0.005 0.000 0.269 312 E C -2.742 173.969 176.600 0.185 0.000 0.924 312 E CA -2.515 53.944 56.400 0.099 0.000 0.784 312 E CB 1.655 31.429 29.700 0.123 0.000 1.292 312 E HN -0.191 nan 8.360 nan 0.000 0.447 313 P HA -0.017 nan 4.420 nan 0.000 0.271 313 P C -0.484 176.892 177.300 0.126 0.000 1.218 313 P CA -0.281 62.931 63.100 0.186 0.000 0.780 313 P CB 0.514 32.294 31.700 0.133 0.000 0.901 314 V N 4.470 124.322 119.914 -0.103 0.000 2.788 314 V HA -0.079 4.044 4.120 0.005 0.000 0.307 314 V C 0.425 176.465 176.094 -0.090 0.000 1.069 314 V CA 0.412 62.517 62.300 -0.325 0.000 1.173 314 V CB -0.499 30.884 31.823 -0.734 0.000 0.925 314 V HN 0.511 nan 8.190 nan 0.000 0.492 315 H N 4.457 123.464 119.070 -0.105 0.000 2.757 315 H HA 0.402 4.961 4.556 0.005 0.000 0.370 315 H C 1.304 176.529 175.328 -0.171 0.000 1.172 315 H CA -0.013 55.977 56.048 -0.096 0.000 1.426 315 H CB 0.578 30.321 29.762 -0.030 0.000 1.438 315 H HN 1.100 nan 8.280 nan 0.000 0.612 316 G N 0.999 109.724 108.800 -0.125 0.000 2.176 316 G HA2 -0.261 3.702 3.960 0.005 0.000 0.252 316 G HA3 -0.261 3.702 3.960 0.005 0.000 0.252 316 G C -0.231 174.288 174.900 -0.634 0.000 1.024 316 G CA 0.236 45.139 45.100 -0.329 0.000 0.755 316 G HN 0.450 nan 8.290 nan 0.000 0.507 317 V N 1.098 120.588 119.914 -0.706 0.000 2.311 317 V HA 0.608 4.730 4.120 0.005 0.000 0.275 317 V C -0.118 175.658 176.094 -0.530 0.000 1.022 317 V CA -0.845 61.189 62.300 -0.444 0.000 0.830 317 V CB 0.271 31.987 31.823 -0.177 0.000 1.012 317 V HN 0.280 nan 8.190 nan 0.000 0.452 318 Y N 2.745 123.094 120.300 0.082 0.000 2.567 318 Y HA 0.505 5.058 4.550 0.005 0.000 0.333 318 Y C -0.227 175.741 175.900 0.113 0.000 1.106 318 Y CA -1.570 56.599 58.100 0.115 0.000 1.157 318 Y CB 1.236 39.747 38.460 0.086 0.000 1.277 318 Y HN 0.606 nan 8.280 nan 0.000 0.490 319 Y N 2.154 122.581 120.300 0.211 0.000 2.404 319 Y HA 0.222 4.774 4.550 0.005 0.000 0.344 319 Y C -0.283 175.636 175.900 0.032 0.000 0.995 319 Y CA -0.567 57.559 58.100 0.044 0.000 1.201 319 Y CB 0.415 38.914 38.460 0.065 0.000 1.151 319 Y HN 0.554 nan 8.280 nan 0.000 0.517 320 D N 8.716 128.755 120.400 -0.601 0.000 2.347 320 D HA 0.201 4.844 4.640 0.005 0.000 0.235 320 D C -2.079 173.689 176.300 -0.886 0.000 1.149 320 D CA -2.230 51.469 54.000 -0.503 0.000 0.850 320 D CB 1.998 42.621 40.800 -0.295 0.000 1.061 320 D HN 0.419 nan 8.370 nan 0.000 0.487 321 P HA -0.068 nan 4.420 nan 0.000 0.230 321 P C 0.974 178.154 177.300 -0.200 0.000 1.158 321 P CA 0.671 63.569 63.100 -0.338 0.000 0.769 321 P CB 0.250 31.976 31.700 0.043 0.000 0.807 322 S N -2.833 112.745 115.700 -0.203 0.000 2.575 322 S HA 0.151 4.623 4.470 0.005 0.000 0.215 322 S C 0.771 175.286 174.600 -0.142 0.000 0.966 322 S CA -0.021 58.107 58.200 -0.121 0.000 0.911 322 S CB -0.370 62.779 63.200 -0.085 0.000 0.780 322 S HN -0.159 nan 8.310 nan 0.000 0.514 323 K N 1.963 122.226 120.400 -0.228 0.000 2.267 323 K HA 0.486 4.808 4.320 0.005 0.000 0.246 323 K C -1.167 175.303 176.600 -0.218 0.000 0.954 323 K CA -0.700 55.464 56.287 -0.206 0.000 0.824 323 K CB 1.052 33.421 32.500 -0.219 0.000 1.167 323 K HN 0.118 nan 8.250 nan 0.000 0.431 324 D N 1.335 121.631 120.400 -0.174 0.000 2.372 324 D HA 0.155 4.798 4.640 0.005 0.000 0.243 324 D C 0.049 176.203 176.300 -0.244 0.000 1.121 324 D CA -0.022 53.875 54.000 -0.171 0.000 0.898 324 D CB 0.685 41.398 40.800 -0.145 0.000 1.202 324 D HN 0.189 nan 8.370 nan 0.000 0.428 325 L N 2.487 123.562 121.223 -0.247 0.000 2.275 325 L HA 0.390 4.732 4.340 0.005 0.000 0.288 325 L C 0.108 176.746 176.870 -0.388 0.000 1.046 325 L CA -0.502 54.135 54.840 -0.340 0.000 0.805 325 L CB 0.747 42.614 42.059 -0.320 0.000 1.193 325 L HN 0.137 nan 8.230 nan 0.000 0.426 326 I N 3.048 123.284 120.570 -0.558 0.000 2.377 326 I HA 0.553 4.726 4.170 0.005 0.000 0.293 326 I C 0.084 175.868 176.117 -0.556 0.000 0.987 326 I CA -0.514 60.422 61.300 -0.607 0.000 1.185 326 I CB 1.882 39.378 38.000 -0.839 0.000 1.341 326 I HN 0.595 nan 8.210 nan 0.000 0.455 327 A N 5.550 128.066 122.820 -0.506 0.000 2.319 327 A HA 0.592 4.915 4.320 0.005 0.000 0.310 327 A C -0.671 176.730 177.584 -0.305 0.000 1.152 327 A CA -0.475 51.254 52.037 -0.513 0.000 0.783 327 A CB 0.958 19.265 19.000 -1.155 0.000 1.184 327 A HN 0.775 nan 8.150 nan 0.000 0.474 328 E N 2.085 122.260 120.200 -0.042 0.000 2.187 328 E HA 0.639 4.992 4.350 0.005 0.000 0.268 328 E C -1.188 175.474 176.600 0.102 0.000 0.896 328 E CA -0.371 56.065 56.400 0.060 0.000 0.766 328 E CB 1.442 31.237 29.700 0.157 0.000 1.142 328 E HN 0.670 nan 8.360 nan 0.000 0.408 329 I N 2.987 123.631 120.570 0.123 0.000 2.530 329 I HA 0.317 4.490 4.170 0.005 0.000 0.297 329 I C -0.694 175.550 176.117 0.212 0.000 1.011 329 I CA -0.873 60.544 61.300 0.196 0.000 1.107 329 I CB 1.904 40.028 38.000 0.206 0.000 1.285 329 I HN 0.413 nan 8.210 nan 0.000 0.436 330 Q N 4.132 124.076 119.800 0.240 0.000 2.372 330 Q HA 0.429 4.772 4.340 0.005 0.000 0.273 330 Q C -0.925 175.202 176.000 0.211 0.000 1.078 330 Q CA -0.867 55.044 55.803 0.179 0.000 0.806 330 Q CB 2.688 31.456 28.738 0.052 0.000 1.332 330 Q HN 0.353 nan 8.270 nan 0.000 0.435 331 K N 1.502 121.900 120.400 -0.003 0.000 2.201 331 K HA 0.178 4.501 4.320 0.005 0.000 0.278 331 K C -0.010 176.367 176.600 -0.372 0.000 1.027 331 K CA -0.204 55.757 56.287 -0.544 0.000 0.909 331 K CB 0.767 32.829 32.500 -0.731 0.000 1.062 331 K HN 0.546 nan 8.250 nan 0.000 0.465 332 Q N 2.018 121.568 119.800 -0.418 0.000 2.391 332 Q HA 0.166 4.509 4.340 0.005 0.000 0.211 332 Q C 0.495 176.344 176.000 -0.251 0.000 0.908 332 Q CA 0.727 56.387 55.803 -0.239 0.000 0.920 332 Q CB 0.870 29.517 28.738 -0.150 0.000 1.056 332 Q HN 0.997 nan 8.270 nan 0.000 0.523 333 G N 0.851 109.431 108.800 -0.367 0.000 2.662 333 G HA2 -0.155 3.808 3.960 0.005 0.000 0.686 333 G HA3 -0.155 3.808 3.960 0.005 0.000 0.686 333 G C -0.477 174.298 174.900 -0.207 0.000 1.271 333 G CA -0.226 44.714 45.100 -0.266 0.000 0.816 333 G HN 0.070 nan 8.290 nan 0.000 0.608 334 Q N -1.778 117.937 119.800 -0.141 0.000 2.452 334 Q HA -0.042 4.301 4.340 0.005 0.000 0.248 334 Q C 1.931 177.887 176.000 -0.072 0.000 0.874 334 Q CA 3.291 59.041 55.803 -0.089 0.000 1.208 334 Q CB -1.541 27.153 28.738 -0.074 0.000 1.569 334 Q HN 2.867 nan 8.270 nan 0.000 0.579 335 G N -0.717 108.025 108.800 -0.097 0.000 2.171 335 G HA2 -0.287 3.676 3.960 0.005 0.000 0.238 335 G HA3 -0.287 3.676 3.960 0.005 0.000 0.238 335 G C -0.295 174.614 174.900 0.015 0.000 1.039 335 G CA 0.226 45.336 45.100 0.016 0.000 0.759 335 G HN 0.336 nan 8.290 nan 0.000 0.501 336 Q N -1.359 118.316 119.800 -0.209 0.000 2.337 336 Q HA 0.665 5.007 4.340 0.005 0.000 0.270 336 Q C -0.761 175.055 176.000 -0.307 0.000 1.043 336 Q CA -0.806 54.932 55.803 -0.108 0.000 0.794 336 Q CB 1.700 30.390 28.738 -0.078 0.000 1.281 336 Q HN 0.369 nan 8.270 nan 0.000 0.446 337 W N 0.653 122.029 121.300 0.126 0.000 2.902 337 W HA 0.665 5.328 4.660 0.005 0.000 0.346 337 W C -0.343 176.248 176.519 0.120 0.000 1.139 337 W CA -0.616 56.812 57.345 0.138 0.000 1.139 337 W CB 1.775 31.358 29.460 0.204 0.000 1.439 337 W HN 0.506 nan 8.180 nan 0.000 0.558 338 T N -0.716 114.022 114.554 0.307 0.000 2.912 338 T HA 0.763 5.116 4.350 0.005 0.000 0.299 338 T C -1.301 173.464 174.700 0.108 0.000 1.052 338 T CA -0.775 61.382 62.100 0.094 0.000 0.996 338 T CB 1.502 70.331 68.868 -0.065 0.000 1.070 338 T HN 0.521 nan 8.240 nan 0.000 0.465 339 Y N 0.026 120.316 120.300 -0.017 0.000 2.609 339 Y HA 0.863 5.416 4.550 0.004 0.000 0.342 339 Y C -1.451 174.417 175.900 -0.053 0.000 1.058 339 Y CA -1.439 56.639 58.100 -0.038 0.000 1.055 339 Y CB 1.683 40.146 38.460 0.004 0.000 1.292 339 Y HN 0.614 nan 8.280 nan 0.000 0.476 340 Q N 1.969 121.920 119.800 0.251 0.000 2.268 340 Q HA 0.550 4.893 4.340 0.005 0.000 0.266 340 Q C -1.652 174.534 176.000 0.311 0.000 1.006 340 Q CA -0.463 55.484 55.803 0.239 0.000 0.824 340 Q CB 2.865 31.704 28.738 0.168 0.000 1.306 340 Q HN 0.753 nan 8.270 nan 0.000 0.424 341 I N 3.965 124.712 120.570 0.294 0.000 2.339 341 I HA 0.575 4.748 4.170 0.005 0.000 0.290 341 I C -0.702 175.520 176.117 0.175 0.000 0.994 341 I CA -0.873 60.505 61.300 0.130 0.000 1.191 341 I CB 0.331 38.409 38.000 0.129 0.000 1.343 341 I HN 0.685 nan 8.210 nan 0.000 0.458 342 Y N 3.279 123.535 120.300 -0.074 0.000 2.896 342 Y HA 0.541 5.094 4.550 0.004 0.000 0.317 342 Y C -0.107 175.710 175.900 -0.139 0.000 1.444 342 Y CA -0.829 57.223 58.100 -0.080 0.000 1.084 342 Y CB 1.121 39.561 38.460 -0.033 0.000 1.382 342 Y HN 0.386 nan 8.280 nan 0.000 0.471 343 Q N -0.397 119.363 119.800 -0.067 0.000 2.360 343 Q HA 0.293 4.636 4.340 0.005 0.000 0.261 343 Q C -0.902 175.106 176.000 0.014 0.000 0.802 343 Q CA 0.058 55.754 55.803 -0.179 0.000 0.983 343 Q CB 1.700 30.328 28.738 -0.183 0.000 1.211 343 Q HN 0.711 nan 8.270 nan 0.000 0.523 344 E N 1.100 121.416 120.200 0.194 0.000 2.256 344 E HA 0.344 4.697 4.350 0.005 0.000 0.267 344 E C -2.717 173.946 176.600 0.106 0.000 0.892 344 E CA -2.344 54.131 56.400 0.125 0.000 0.775 344 E CB 2.007 31.719 29.700 0.021 0.000 1.207 344 E HN -0.157 nan 8.360 nan 0.000 0.420 345 P HA -0.079 nan 4.420 nan 0.000 0.265 345 P C -0.420 176.499 177.300 -0.635 0.000 1.187 345 P CA 0.806 63.491 63.100 -0.691 0.000 0.766 345 P CB 0.103 31.265 31.700 -0.897 0.000 0.820 346 F N -0.692 119.086 119.950 -0.287 0.000 2.631 346 F HA -0.330 4.200 4.527 0.004 0.000 0.563 346 F C 1.002 176.708 175.800 -0.158 0.000 0.513 346 F CA 0.853 58.736 58.000 -0.196 0.000 0.871 346 F CB -1.343 37.544 39.000 -0.188 0.000 1.668 346 F HN 0.340 nan 8.300 nan 0.000 0.260 347 K N 2.778 123.191 120.400 0.021 0.000 2.449 347 K HA 0.128 4.451 4.320 0.005 0.000 0.237 347 K C -0.396 176.258 176.600 0.091 0.000 1.265 347 K CA 0.117 56.421 56.287 0.029 0.000 1.193 347 K CB -0.763 31.750 32.500 0.021 0.000 1.515 347 K HN 0.429 nan 8.250 nan 0.000 0.259 348 N N 1.346 120.104 118.700 0.098 0.000 2.492 348 N HA 0.008 4.751 4.740 0.005 0.000 0.262 348 N C 0.912 176.518 175.510 0.161 0.000 1.202 348 N CA -0.190 52.965 53.050 0.175 0.000 0.926 348 N CB 0.733 39.326 38.487 0.177 0.000 1.078 348 N HN 0.233 nan 8.380 nan 0.000 0.454 349 L N 1.450 122.795 121.223 0.203 0.000 2.408 349 L HA 0.198 4.541 4.340 0.005 0.000 0.215 349 L C 0.767 177.840 176.870 0.338 0.000 1.081 349 L CA 0.648 55.641 54.840 0.255 0.000 0.840 349 L CB 0.141 42.334 42.059 0.222 0.000 1.002 349 L HN 0.531 nan 8.230 nan 0.000 0.468 350 K N -0.450 120.142 120.400 0.319 0.000 2.575 350 K HA 0.417 4.740 4.320 0.005 0.000 0.279 350 K C -1.522 175.219 176.600 0.235 0.000 0.969 350 K CA -0.451 56.018 56.287 0.303 0.000 0.868 350 K CB 2.273 35.015 32.500 0.403 0.000 1.457 350 K HN -0.088 nan 8.250 nan 0.000 0.426 351 T N -0.850 113.778 114.554 0.124 0.000 2.956 351 T HA 0.769 5.121 4.350 0.005 0.000 0.312 351 T C -0.303 174.199 174.700 -0.331 0.000 1.151 351 T CA -0.680 61.373 62.100 -0.079 0.000 1.024 351 T CB 1.822 70.714 68.868 0.040 0.000 1.140 351 T HN 0.721 nan 8.240 nan 0.000 0.473 352 G N 1.069 109.263 108.800 -1.010 0.000 2.782 352 G HA2 0.834 4.797 3.960 0.005 0.000 0.304 352 G HA3 0.834 4.797 3.960 0.005 0.000 0.304 352 G C -1.873 172.599 174.900 -0.713 0.000 1.315 352 G CA -1.152 43.418 45.100 -0.884 0.000 0.791 352 G HN 1.001 nan 8.290 nan 0.000 0.519 353 K N -1.808 118.473 120.400 -0.199 0.000 2.533 353 K HA 0.719 5.042 4.320 0.005 0.000 0.272 353 K C -2.282 174.504 176.600 0.310 0.000 0.985 353 K CA -1.052 55.278 56.287 0.071 0.000 0.876 353 K CB 2.707 35.236 32.500 0.049 0.000 1.452 353 K HN 0.644 nan 8.250 nan 0.000 0.439 354 Y N 0.008 120.444 120.300 0.226 0.000 2.513 354 Y HA 0.628 5.180 4.550 0.004 0.000 0.340 354 Y C -2.038 174.013 175.900 0.252 0.000 1.055 354 Y CA -0.254 57.978 58.100 0.220 0.000 1.020 354 Y CB 2.471 41.059 38.460 0.213 0.000 1.301 354 Y HN 1.029 nan 8.280 nan 0.000 0.453 355 A N 5.767 128.290 122.820 -0.496 0.000 2.549 355 A HA 0.692 5.015 4.320 0.005 0.000 0.297 355 A C -0.942 176.431 177.584 -0.351 0.000 1.061 355 A CA -1.014 50.882 52.037 -0.234 0.000 0.690 355 A CB 1.389 20.331 19.000 -0.097 0.000 1.287 355 A HN 0.982 nan 8.150 nan 0.000 0.402 363 N N -1.206 117.456 118.700 -0.062 0.000 2.934 363 N HA 0.509 5.252 4.740 0.005 0.000 0.253 363 N C -0.107 175.414 175.510 0.019 0.000 1.466 363 N CA -0.693 52.336 53.050 -0.035 0.000 0.858 363 N CB 0.503 38.935 38.487 -0.091 0.000 1.459 363 N HN 0.440 nan 8.380 nan 0.000 0.532 364 D N -0.156 120.300 120.400 0.094 0.000 2.177 364 D HA -0.169 4.474 4.640 0.005 0.000 0.189 364 D C 1.688 178.092 176.300 0.173 0.000 1.002 364 D CA 1.736 55.893 54.000 0.262 0.000 0.845 364 D CB -0.367 40.579 40.800 0.243 0.000 0.960 364 D HN 0.349 nan 8.370 nan 0.000 0.447 365 V N 0.618 120.569 119.914 0.062 0.000 2.255 365 V HA -0.286 3.837 4.120 0.005 0.000 0.247 365 V C 2.438 178.461 176.094 -0.118 0.000 1.051 365 V CA 2.104 64.437 62.300 0.055 0.000 1.018 365 V CB -0.531 31.356 31.823 0.107 0.000 0.641 365 V HN 0.251 nan 8.190 nan 0.000 0.445 366 K N -0.326 119.802 120.400 -0.454 0.000 2.059 366 K HA -0.305 4.018 4.320 0.005 0.000 0.212 366 K C 2.233 178.613 176.600 -0.367 0.000 1.050 366 K CA 2.230 57.966 56.287 -0.917 0.000 0.927 366 K CB -0.204 31.590 32.500 -1.178 0.000 0.714 366 K HN 0.578 nan 8.250 nan 0.000 0.447 367 Q N 0.182 119.868 119.800 -0.190 0.000 2.050 367 Q HA -0.180 4.163 4.340 0.005 0.000 0.202 367 Q C 2.197 177.930 176.000 -0.444 0.000 0.980 367 Q CA 1.469 57.208 55.803 -0.107 0.000 0.840 367 Q CB -0.210 28.644 28.738 0.193 0.000 0.898 367 Q HN 0.261 nan 8.270 nan 0.000 0.424 368 L N 1.011 121.897 121.223 -0.562 0.000 2.079 368 L HA -0.197 4.146 4.340 0.005 0.000 0.210 368 L C 2.500 179.237 176.870 -0.221 0.000 1.081 368 L CA 2.475 56.925 54.840 -0.651 0.000 0.752 368 L CB -0.981 40.843 42.059 -0.393 0.000 0.896 368 L HN 0.420 nan 8.230 nan 0.000 0.433 369 T N -3.999 110.559 114.554 0.007 0.000 2.777 369 T HA -0.178 4.175 4.350 0.005 0.000 0.266 369 T C 1.731 176.410 174.700 -0.034 0.000 1.040 369 T CA 1.336 63.561 62.100 0.208 0.000 1.141 369 T CB -0.563 68.474 68.868 0.281 0.000 0.868 369 T HN 0.460 nan 8.240 nan 0.000 0.444 370 E N 1.303 121.387 120.200 -0.194 0.000 2.204 370 E HA 0.048 4.401 4.350 0.005 0.000 0.195 370 E C 2.490 178.719 176.600 -0.618 0.000 0.990 370 E CA 0.918 57.134 56.400 -0.307 0.000 0.821 370 E CB -0.321 29.272 29.700 -0.178 0.000 0.750 370 E HN 0.722 nan 8.360 nan 0.000 0.477 371 A N 0.624 122.974 122.820 -0.784 0.000 1.840 371 A HA -0.132 4.191 4.320 0.005 0.000 0.214 371 A C 2.471 179.798 177.584 -0.429 0.000 1.198 371 A CA 1.129 52.651 52.037 -0.858 0.000 0.608 371 A CB -0.811 17.739 19.000 -0.750 0.000 0.839 371 A HN 0.113 nan 8.150 nan 0.000 0.443 372 V N 0.550 120.298 119.914 -0.276 0.000 2.277 372 V HA -0.417 3.706 4.120 0.005 0.000 0.253 372 V C 2.683 178.691 176.094 -0.143 0.000 1.067 372 V CA 2.557 64.688 62.300 -0.282 0.000 1.047 372 V CB -1.224 30.371 31.823 -0.379 0.000 0.649 372 V HN 0.673 nan 8.190 nan 0.000 0.447 373 Q N -0.512 119.189 119.800 -0.164 0.000 2.119 373 Q HA -0.204 4.138 4.340 0.005 0.000 0.201 373 Q C 2.459 178.366 176.000 -0.156 0.000 0.972 373 Q CA 1.263 57.028 55.803 -0.063 0.000 0.847 373 Q CB -0.313 28.217 28.738 -0.347 0.000 0.903 373 Q HN 0.476 nan 8.270 nan 0.000 0.433 374 K N 1.628 121.804 120.400 -0.373 0.000 2.002 374 K HA -0.140 4.183 4.320 0.005 0.000 0.209 374 K C 1.862 178.234 176.600 -0.380 0.000 1.048 374 K CA 1.306 57.327 56.287 -0.443 0.000 0.930 374 K CB -0.268 31.978 32.500 -0.423 0.000 0.714 374 K HN 0.234 nan 8.250 nan 0.000 0.438 375 I N 0.931 121.302 120.570 -0.332 0.000 2.454 375 I HA -0.223 3.950 4.170 0.005 0.000 0.254 375 I C 2.025 178.046 176.117 -0.159 0.000 1.156 375 I CA 1.177 62.266 61.300 -0.352 0.000 1.433 375 I CB -0.272 37.494 38.000 -0.391 0.000 1.082 375 I HN 0.160 nan 8.210 nan 0.000 0.432 376 T N -0.420 114.119 114.554 -0.024 0.000 2.809 376 T HA -0.120 4.233 4.350 0.005 0.000 0.260 376 T C 1.969 176.507 174.700 -0.270 0.000 1.039 376 T CA 1.749 63.756 62.100 -0.154 0.000 1.141 376 T CB -0.273 68.380 68.868 -0.359 0.000 0.869 376 T HN 0.289 nan 8.240 nan 0.000 0.437 377 T N 2.337 116.834 114.554 -0.095 0.000 2.720 377 T HA -0.118 4.235 4.350 0.005 0.000 0.268 377 T C 1.960 176.590 174.700 -0.117 0.000 1.037 377 T CA 1.283 63.410 62.100 0.046 0.000 1.144 377 T CB -0.270 68.637 68.868 0.064 0.000 0.864 377 T HN 0.536 nan 8.240 nan 0.000 0.444 378 E N 0.803 120.807 120.200 -0.327 0.000 2.031 378 E HA -0.112 4.241 4.350 0.005 0.000 0.193 378 E C 2.489 178.975 176.600 -0.191 0.000 0.994 378 E CA 1.250 57.380 56.400 -0.449 0.000 0.800 378 E CB -0.354 28.857 29.700 -0.816 0.000 0.752 378 E HN 0.344 nan 8.360 nan 0.000 0.447 379 S N 0.640 116.254 115.700 -0.144 0.000 2.402 379 S HA -0.178 4.295 4.470 0.005 0.000 0.233 379 S C 1.982 176.557 174.600 -0.042 0.000 1.030 379 S CA 0.899 59.142 58.200 0.072 0.000 1.003 379 S CB -0.246 63.011 63.200 0.095 0.000 0.813 379 S HN 0.185 nan 8.310 nan 0.000 0.477 380 I N 0.499 120.927 120.570 -0.236 0.000 2.233 380 I HA -0.110 4.063 4.170 0.005 0.000 0.243 380 I C 2.291 178.217 176.117 -0.319 0.000 1.093 380 I CA 0.995 62.057 61.300 -0.398 0.000 1.380 380 I CB -0.386 37.251 38.000 -0.605 0.000 1.067 380 I HN 0.198 nan 8.210 nan 0.000 0.413 381 V N 1.280 121.050 119.914 -0.240 0.000 2.343 381 V HA -0.279 3.844 4.120 0.005 0.000 0.247 381 V C 2.256 178.275 176.094 -0.125 0.000 1.051 381 V CA 1.859 64.073 62.300 -0.144 0.000 1.036 381 V CB -0.378 31.500 31.823 0.093 0.000 0.654 381 V HN 0.325 nan 8.190 nan 0.000 0.451 382 I N -1.712 118.694 120.570 -0.272 0.000 2.286 382 I HA -0.174 3.999 4.170 0.005 0.000 0.245 382 I C 2.116 177.815 176.117 -0.695 0.000 1.104 382 I CA 1.608 62.524 61.300 -0.639 0.000 1.397 382 I CB -0.227 36.980 38.000 -1.320 0.000 1.072 382 I HN 0.414 nan 8.210 nan 0.000 0.417 383 W N -0.214 120.907 121.300 -0.299 0.000 2.865 383 W HA 0.358 5.021 4.660 0.004 0.000 0.300 383 W C 1.470 177.478 176.519 -0.853 0.000 1.096 383 W CA 0.695 57.694 57.345 -0.577 0.000 1.524 383 W CB -0.094 28.979 29.460 -0.644 0.000 0.991 383 W HN 0.300 nan 8.180 nan 0.000 0.571 384 G N 2.312 110.746 108.800 -0.610 0.000 2.141 384 G HA2 -0.275 3.688 3.960 0.005 0.000 0.242 384 G HA3 -0.275 3.688 3.960 0.005 0.000 0.242 384 G C 0.094 175.001 174.900 0.012 0.000 0.982 384 G CA 0.617 45.460 45.100 -0.427 0.000 0.662 384 G HN 0.304 nan 8.290 nan 0.000 0.527 385 K N -0.406 119.980 120.400 -0.022 0.000 2.523 385 K HA 0.663 4.986 4.320 0.005 0.000 0.257 385 K C -0.019 176.558 176.600 -0.039 0.000 0.932 385 K CA -0.305 56.029 56.287 0.079 0.000 0.812 385 K CB 1.439 34.013 32.500 0.124 0.000 1.326 385 K HN 0.466 nan 8.250 nan 0.000 0.433 386 T N 0.323 114.849 114.554 -0.047 0.000 2.918 386 T HA 0.350 4.703 4.350 0.005 0.000 0.302 386 T C -1.841 172.833 174.700 -0.043 0.000 1.045 386 T CA -0.896 61.140 62.100 -0.106 0.000 1.114 386 T CB 0.553 69.368 68.868 -0.088 0.000 0.965 386 T HN 0.525 nan 8.240 nan 0.000 0.540 387 P HA 0.443 nan 4.420 nan 0.000 0.284 387 P C -1.099 176.157 177.300 -0.073 0.000 1.287 387 P CA -1.009 62.002 63.100 -0.149 0.000 0.824 387 P CB 1.037 32.542 31.700 -0.326 0.000 1.180 388 K N 0.484 120.784 120.400 -0.167 0.000 2.263 388 K HA 0.418 4.741 4.320 0.005 0.000 0.272 388 K C -0.510 176.016 176.600 -0.123 0.000 1.033 388 K CA -0.372 55.872 56.287 -0.071 0.000 0.884 388 K CB 0.330 32.759 32.500 -0.119 0.000 1.107 388 K HN 0.287 nan 8.250 nan 0.000 0.460 389 F N 1.820 121.711 119.950 -0.097 0.000 2.371 389 F HA 0.286 4.815 4.527 0.005 0.000 0.329 389 F C 0.693 176.394 175.800 -0.165 0.000 1.107 389 F CA -0.404 57.526 58.000 -0.117 0.000 1.137 389 F CB 0.936 39.871 39.000 -0.108 0.000 1.214 389 F HN 0.143 nan 8.300 nan 0.000 0.536 390 K N 3.675 124.079 120.400 0.006 0.000 2.527 390 K HA 0.427 4.749 4.320 0.005 0.000 0.240 390 K C -1.319 175.238 176.600 -0.073 0.000 0.989 390 K CA -0.316 55.933 56.287 -0.064 0.000 0.985 390 K CB 0.981 33.471 32.500 -0.016 0.000 1.221 390 K HN 0.455 nan 8.250 nan 0.000 0.458 391 L N 4.377 125.460 121.223 -0.233 0.000 2.312 391 L HA 0.361 4.704 4.340 0.005 0.000 0.281 391 L C -1.839 175.010 176.870 -0.034 0.000 1.070 391 L CA -1.958 52.746 54.840 -0.226 0.000 0.805 391 L CB 0.756 42.448 42.059 -0.613 0.000 1.174 391 L HN 0.328 nan 8.230 nan 0.000 0.434 392 P HA 0.329 nan 4.420 nan 0.000 0.225 392 P C -0.679 176.723 177.300 0.170 0.000 1.830 392 P CA 0.141 63.323 63.100 0.137 0.000 1.051 392 P CB 0.694 32.510 31.700 0.193 0.000 1.929 393 I N -0.362 120.311 120.570 0.172 0.000 2.897 393 I HA 0.202 4.374 4.170 0.005 0.000 0.299 393 I C -1.331 174.856 176.117 0.117 0.000 1.527 393 I CA -0.907 60.499 61.300 0.176 0.000 0.979 393 I CB 2.615 40.752 38.000 0.227 0.000 1.360 393 I HN -0.090 nan 8.210 nan 0.000 0.495 394 Q N 4.294 124.126 119.800 0.054 0.000 2.314 394 Q HA 0.148 4.491 4.340 0.005 0.000 0.258 394 Q C 0.743 176.573 176.000 -0.283 0.000 0.954 394 Q CA 0.086 55.853 55.803 -0.061 0.000 0.890 394 Q CB 1.565 30.311 28.738 0.013 0.000 1.210 394 Q HN 0.489 nan 8.270 nan 0.000 0.410 395 K N 2.455 122.461 120.400 -0.656 0.000 2.089 395 K HA -0.286 4.036 4.320 0.005 0.000 0.210 395 K C 0.992 177.332 176.600 -0.433 0.000 1.048 395 K CA 2.066 57.692 56.287 -1.101 0.000 0.926 395 K CB 0.266 32.236 32.500 -0.883 0.000 0.714 395 K HN 0.561 nan 8.250 nan 0.000 0.448 396 E N -0.511 119.607 120.200 -0.137 0.000 2.110 396 E HA -0.132 4.221 4.350 0.005 0.000 0.193 396 E C 1.893 178.547 176.600 0.090 0.000 0.988 396 E CA 1.849 58.297 56.400 0.078 0.000 0.804 396 E CB -0.142 29.663 29.700 0.176 0.000 0.745 396 E HN 0.327 nan 8.360 nan 0.000 0.458 397 T N 0.287 114.905 114.554 0.107 0.000 2.812 397 T HA -0.146 4.207 4.350 0.005 0.000 0.264 397 T C 1.280 176.152 174.700 0.287 0.000 1.042 397 T CA 0.937 63.191 62.100 0.256 0.000 1.140 397 T CB -0.334 68.689 68.868 0.257 0.000 0.870 397 T HN 0.395 nan 8.240 nan 0.000 0.445 398 W N 2.384 123.657 121.300 -0.044 0.000 2.354 398 W HA -0.126 4.537 4.660 0.004 0.000 0.315 398 W C 1.835 178.329 176.519 -0.042 0.000 1.206 398 W CA 1.142 58.452 57.345 -0.059 0.000 1.290 398 W CB -0.175 29.155 29.460 -0.217 0.000 1.152 398 W HN 0.188 nan 8.180 nan 0.000 0.489 399 E N -0.048 120.035 120.200 -0.195 0.000 2.171 399 E HA -0.192 4.161 4.350 0.005 0.000 0.197 399 E C 1.988 178.344 176.600 -0.407 0.000 0.997 399 E CA 2.132 58.207 56.400 -0.542 0.000 0.810 399 E CB -0.838 27.941 29.700 -1.535 0.000 0.738 399 E HN 0.269 nan 8.360 nan 0.000 0.467 400 T N -0.814 113.609 114.554 -0.218 0.000 2.896 400 T HA -0.097 4.255 4.350 0.005 0.000 0.263 400 T C 1.188 175.539 174.700 -0.582 0.000 1.050 400 T CA 1.088 63.006 62.100 -0.302 0.000 1.140 400 T CB -0.146 68.514 68.868 -0.345 0.000 0.877 400 T HN 0.316 nan 8.240 nan 0.000 0.457 401 W N 0.103 121.325 121.300 -0.131 0.000 2.901 401 W HA 0.284 4.946 4.660 0.004 0.000 0.281 401 W C 1.992 178.307 176.519 -0.339 0.000 1.167 401 W CA -1.177 56.057 57.345 -0.185 0.000 1.506 401 W CB -0.374 29.086 29.460 -0.001 0.000 0.985 401 W HN 0.271 nan 8.180 nan 0.000 0.590 402 W N 1.990 122.983 121.300 -0.513 0.000 2.305 402 W HA -0.268 4.395 4.660 0.004 0.000 0.308 402 W C 1.540 177.858 176.519 -0.336 0.000 1.226 402 W CA 2.521 59.439 57.345 -0.712 0.000 1.253 402 W CB -2.008 26.433 29.460 -1.699 0.000 1.146 402 W HN -0.001 nan 8.180 nan 0.000 0.507 403 T N -1.153 112.513 114.554 -1.480 0.000 3.051 403 T HA -0.153 4.200 4.350 0.005 0.000 0.269 403 T C 1.405 175.795 174.700 -0.516 0.000 1.127 403 T CA 1.442 62.809 62.100 -1.222 0.000 1.107 403 T CB -0.387 67.759 68.868 -1.204 0.000 0.898 403 T HN 0.128 nan 8.240 nan 0.000 0.517 404 E N 0.563 120.473 120.200 -0.484 0.000 2.358 404 E HA 0.011 4.363 4.350 0.005 0.000 0.195 404 E C 0.484 176.740 176.600 -0.574 0.000 1.010 404 E CA 0.842 56.925 56.400 -0.528 0.000 0.856 404 E CB -0.037 29.241 29.700 -0.703 0.000 0.795 404 E HN 0.862 nan 8.360 nan 0.000 0.504 405 Y N -2.546 117.767 120.300 0.021 0.000 2.610 405 Y HA 0.161 4.713 4.550 0.004 0.000 0.254 405 Y C 0.734 176.697 175.900 0.105 0.000 1.110 405 Y CA -0.980 57.152 58.100 0.053 0.000 1.238 405 Y CB 0.149 38.640 38.460 0.051 0.000 1.322 405 Y HN -0.008 nan 8.280 nan 0.000 0.547 406 W N 3.878 125.196 121.300 0.031 0.000 2.190 406 W HA 0.167 4.830 4.660 0.004 0.000 0.330 406 W C 0.064 176.588 176.519 0.008 0.000 1.299 406 W CA 0.759 58.149 57.345 0.075 0.000 1.215 406 W CB 1.041 30.549 29.460 0.080 0.000 1.147 406 W HN 0.286 nan 8.180 nan 0.000 0.563 407 Q N 3.073 122.696 119.800 -0.295 0.000 2.143 407 Q HA 0.178 4.521 4.340 0.005 0.000 0.242 407 Q C 0.601 176.255 176.000 -0.577 0.000 0.790 407 Q CA -0.225 55.405 55.803 -0.288 0.000 0.954 407 Q CB 1.188 29.789 28.738 -0.228 0.000 1.155 407 Q HN 0.434 nan 8.270 nan 0.000 0.474 408 A N 1.022 123.294 122.820 -0.913 0.000 2.366 408 A HA 0.185 4.507 4.320 0.005 0.000 0.250 408 A C 1.234 178.537 177.584 -0.467 0.000 1.099 408 A CA 0.632 52.023 52.037 -1.077 0.000 0.794 408 A CB 0.247 18.145 19.000 -1.836 0.000 1.056 408 A HN 0.278 nan 8.150 nan 0.000 0.499 409 T N -2.380 111.823 114.554 -0.585 0.000 3.044 409 T HA 0.147 4.500 4.350 0.005 0.000 0.250 409 T C 0.503 175.299 174.700 0.159 0.000 1.081 409 T CA 0.128 62.156 62.100 -0.120 0.000 1.040 409 T CB -0.240 68.574 68.868 -0.090 0.000 0.962 409 T HN 0.694 nan 8.240 nan 0.000 0.506 410 W N 0.692 122.264 121.300 0.454 0.000 2.578 410 W HA 0.765 5.428 4.660 0.004 0.000 0.364 410 W C -1.029 175.830 176.519 0.567 0.000 1.144 410 W CA -1.750 55.867 57.345 0.453 0.000 1.242 410 W CB 0.665 30.406 29.460 0.467 0.000 1.382 410 W HN -0.106 nan 8.180 nan 0.000 0.625 411 I N 2.864 123.888 120.570 0.757 0.000 2.529 411 I HA 0.173 4.346 4.170 0.005 0.000 0.284 411 I C -2.076 174.126 176.117 0.141 0.000 1.088 411 I CA -2.178 59.349 61.300 0.378 0.000 1.062 411 I CB 2.023 39.978 38.000 -0.076 0.000 1.218 411 I HN -0.042 nan 8.210 nan 0.000 0.442 412 P HA 0.136 nan 4.420 nan 0.000 0.273 412 P C -0.567 176.549 177.300 -0.306 0.000 1.250 412 P CA -0.210 62.917 63.100 0.045 0.000 0.793 412 P CB 1.165 33.008 31.700 0.238 0.000 1.011 413 E N 0.140 120.221 120.200 -0.199 0.000 2.349 413 E HA 0.381 4.734 4.350 0.005 0.000 0.265 413 E C -1.043 175.420 176.600 -0.227 0.000 1.064 413 E CA -0.443 55.742 56.400 -0.359 0.000 0.886 413 E CB 0.428 30.021 29.700 -0.177 0.000 1.036 413 E HN 0.424 nan 8.360 nan 0.000 0.413 414 W N 1.684 122.854 121.300 -0.217 0.000 3.146 414 W HA 0.431 5.095 4.660 0.006 0.000 0.319 414 W C -1.648 174.542 176.519 -0.549 0.000 1.258 414 W CA -0.972 56.142 57.345 -0.385 0.000 1.189 414 W CB -0.076 29.018 29.460 -0.610 0.000 1.412 414 W HN 0.568 nan 8.180 nan 0.000 0.567 415 E N 0.482 120.475 120.200 -0.345 0.000 2.429 415 E HA 0.775 5.128 4.350 0.005 0.000 0.276 415 E C -1.844 174.277 176.600 -0.798 0.000 0.953 415 E CA -1.074 55.045 56.400 -0.469 0.000 0.787 415 E CB 2.509 32.127 29.700 -0.137 0.000 1.307 415 E HN 0.257 nan 8.360 nan 0.000 0.458 416 F N 0.716 120.641 119.950 -0.042 0.000 2.458 416 F HA 0.554 5.084 4.527 0.005 0.000 0.336 416 F C 0.179 175.968 175.800 -0.019 0.000 1.114 416 F CA -0.795 57.159 58.000 -0.077 0.000 0.987 416 F CB 1.963 40.908 39.000 -0.092 0.000 1.130 416 F HN 0.482 nan 8.300 nan 0.000 0.458 417 V N -0.527 119.459 119.914 0.120 0.000 3.156 417 V HA 0.643 4.765 4.120 0.005 0.000 0.311 417 V C -1.099 175.050 176.094 0.091 0.000 1.208 417 V CA -1.008 61.347 62.300 0.092 0.000 1.063 417 V CB 2.431 34.288 31.823 0.057 0.000 1.098 417 V HN 0.697 nan 8.190 nan 0.000 0.452 418 N N 2.077 120.821 118.700 0.072 0.000 2.696 418 N HA 0.323 5.066 4.740 0.005 0.000 0.246 418 N C -0.243 175.295 175.510 0.047 0.000 1.057 418 N CA -0.104 52.982 53.050 0.060 0.000 0.867 418 N CB 1.519 40.037 38.487 0.052 0.000 1.141 418 N HN 1.054 nan 8.380 nan 0.000 0.517 419 T N 0.010 114.592 114.554 0.047 0.000 2.930 419 T HA 0.276 4.629 4.350 0.005 0.000 0.306 419 T C -1.826 172.873 174.700 -0.002 0.000 1.045 419 T CA -0.852 61.267 62.100 0.032 0.000 1.134 419 T CB 0.729 69.621 68.868 0.040 0.000 0.961 419 T HN 0.237 nan 8.240 nan 0.000 0.545 420 P HA 0.350 nan 4.420 nan 0.000 0.279 420 P C -2.268 174.946 177.300 -0.144 0.000 1.252 420 P CA -1.964 61.093 63.100 -0.071 0.000 0.811 420 P CB 0.812 32.472 31.700 -0.065 0.000 1.035 421 P HA -0.067 nan 4.420 nan 0.000 0.217 421 P C 1.675 178.731 177.300 -0.406 0.000 1.150 421 P CA 1.229 64.194 63.100 -0.226 0.000 0.832 421 P CB 0.033 31.626 31.700 -0.179 0.000 0.787 422 L N -1.156 119.721 121.223 -0.578 0.000 2.007 422 L HA -0.113 4.230 4.340 0.005 0.000 0.205 422 L C 2.489 178.443 176.870 -1.526 0.000 1.073 422 L CA 1.121 55.220 54.840 -1.236 0.000 0.744 422 L CB -1.434 39.822 42.059 -1.340 0.000 0.898 422 L HN -0.130 nan 8.230 nan 0.000 0.435 423 V N 0.637 120.043 119.914 -0.846 0.000 2.250 423 V HA -0.393 3.730 4.120 0.005 0.000 0.250 423 V C 2.740 178.708 176.094 -0.211 0.000 1.060 423 V CA 2.584 64.656 62.300 -0.380 0.000 1.030 423 V CB -0.386 31.437 31.823 0.001 0.000 0.643 423 V HN 0.524 nan 8.190 nan 0.000 0.445 424 K N -0.724 119.576 120.400 -0.166 0.000 2.063 424 K HA -0.217 4.106 4.320 0.005 0.000 0.208 424 K C 2.077 178.600 176.600 -0.129 0.000 1.048 424 K CA 2.200 58.460 56.287 -0.045 0.000 0.928 424 K CB -0.375 32.069 32.500 -0.092 0.000 0.713 424 K HN 0.478 nan 8.250 nan 0.000 0.442 425 L N 0.564 121.561 121.223 -0.376 0.000 2.353 425 L HA -0.099 4.244 4.340 0.005 0.000 0.220 425 L C 0.725 177.407 176.870 -0.314 0.000 1.133 425 L CA 1.143 55.749 54.840 -0.389 0.000 0.798 425 L CB -0.206 41.518 42.059 -0.558 0.000 0.922 425 L HN 0.327 nan 8.230 nan 0.000 0.445 426 W N -1.779 119.280 121.300 -0.402 0.000 3.151 426 W HA 0.223 4.886 4.660 0.006 0.000 0.424 426 W C 0.591 176.685 176.519 -0.708 0.000 1.012 426 W CA -0.455 56.479 57.345 -0.685 0.000 2.018 426 W CB -0.710 27.841 29.460 -1.515 0.000 1.087 426 W HN 0.168 nan 8.180 nan 0.000 0.740 427 Y N -0.160 120.160 120.300 0.034 0.000 3.183 427 Y HA 0.108 4.661 4.550 0.004 0.000 0.200 427 Y C 1.251 177.189 175.900 0.063 0.000 0.912 427 Y CA 1.145 59.294 58.100 0.081 0.000 1.642 427 Y CB -0.393 38.100 38.460 0.055 0.000 1.447 427 Y HN -0.079 nan 8.280 nan 0.000 0.421 428 Q N 0.000 119.918 119.800 0.197 0.000 2.315 428 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 428 Q CA 0.000 55.863 55.803 0.100 0.000 1.022 428 Q CB 0.000 28.785 28.738 0.079 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481