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 3hmm_1_A DATA FIRST_RESID 1 DATA SEQUENCE IARTIVLQES IGKGRFGEVW RGKWRGEEVA VKIFSSREER SWFREAEIYQ DATA SEQUENCE TVMLRHENIL GFIAADNKDN GTWTQLWLVS DYHEHGSLFD YLNRYTVTVE DATA SEQUENCE GMIKLALSTA SGLAHLHMEI VGTQGKPAIA HRDLKSKNIL VKKNGTCCIA DATA SEQUENCE DLGLAVRHDS ATDTIDIAXX XXXGTKRYMA PEVLDDSINM KHFESFKRAD DATA SEQUENCE IYAMGLVFWE IARRCSIGGI HEDYQLPYYD LVPSDPSVEE MRKVVCEQKL DATA SEQUENCE RPNIPNRWQS CEALRVMAKI MRECWYANGA ARLTALRIKK TLSQLSQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 175.869 176.117 -0.414 0.000 1.063 1 I CA 0.000 61.067 61.300 -0.388 0.000 1.566 1 I CB 0.000 37.910 38.000 -0.150 0.000 1.214 2 A N 1.409 123.994 122.820 -0.391 0.000 1.986 2 A HA -0.197 4.122 4.320 -0.000 0.000 0.220 2 A C 2.133 179.374 177.584 -0.570 0.000 1.171 2 A CA 2.413 54.082 52.037 -0.612 0.000 0.640 2 A CB -0.657 17.748 19.000 -0.993 0.000 0.811 2 A HN 0.839 nan 8.150 nan 0.000 0.451 3 R N 0.536 120.816 120.500 -0.366 0.000 2.127 3 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 3 R C 1.540 177.752 176.300 -0.147 0.000 1.134 3 R CA 2.317 58.266 56.100 -0.251 0.000 0.975 3 R CB -0.817 29.387 30.300 -0.160 0.000 0.865 3 R HN 0.558 nan 8.270 nan 0.000 0.447 4 T N -3.060 111.449 114.554 -0.076 0.000 3.182 4 T HA 0.400 4.750 4.350 -0.000 0.000 0.277 4 T C 0.527 175.288 174.700 0.100 0.000 1.013 4 T CA -0.508 61.617 62.100 0.041 0.000 0.900 4 T CB -0.147 68.812 68.868 0.150 0.000 1.098 4 T HN 0.004 nan 8.240 nan 0.000 0.543 5 I N 1.859 122.446 120.570 0.028 0.000 2.385 5 I HA 0.442 4.612 4.170 -0.000 0.000 0.294 5 I C -0.533 175.668 176.117 0.141 0.000 0.988 5 I CA -1.173 60.203 61.300 0.126 0.000 1.265 5 I CB 1.869 39.984 38.000 0.191 0.000 1.388 5 I HN -0.037 nan 8.210 nan 0.000 0.480 6 V N 7.292 127.274 119.914 0.113 0.000 2.384 6 V HA 0.334 4.454 4.120 -0.000 0.000 0.287 6 V C 0.160 176.273 176.094 0.031 0.000 1.020 6 V CA -0.684 61.654 62.300 0.062 0.000 0.850 6 V CB 1.506 33.353 31.823 0.039 0.000 0.987 6 V HN 0.471 nan 8.190 nan 0.000 0.436 7 L N 4.749 125.951 121.223 -0.034 0.000 2.416 7 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 7 L C 1.032 177.904 176.870 0.003 0.000 1.161 7 L CA 0.348 55.127 54.840 -0.102 0.000 0.845 7 L CB 0.546 42.319 42.059 -0.478 0.000 1.119 7 L HN 0.746 nan 8.230 nan 0.000 0.464 8 Q N 1.392 121.256 119.800 0.108 0.000 2.477 8 Q HA 0.198 4.538 4.340 -0.000 0.000 0.252 8 Q C -0.084 176.036 176.000 0.200 0.000 0.869 8 Q CA 0.103 55.974 55.803 0.113 0.000 0.969 8 Q CB 1.377 30.141 28.738 0.043 0.000 1.144 8 Q HN 0.660 nan 8.270 nan 0.000 0.577 9 E N 0.486 120.857 120.200 0.286 0.000 2.335 9 E HA 0.258 4.608 4.350 -0.000 0.000 0.280 9 E C -1.540 175.076 176.600 0.027 0.000 0.918 9 E CA -0.370 56.140 56.400 0.183 0.000 0.765 9 E CB 2.063 31.797 29.700 0.058 0.000 1.218 9 E HN -0.038 nan 8.360 nan 0.000 0.425 10 S N 4.041 119.507 115.700 -0.390 0.000 2.505 10 S HA 0.254 4.724 4.470 -0.000 0.000 0.276 10 S C 0.803 175.151 174.600 -0.420 0.000 1.274 10 S CA -0.403 57.236 58.200 -0.935 0.000 1.053 10 S CB 0.034 62.637 63.200 -0.996 0.000 0.919 10 S HN 0.506 nan 8.310 nan 0.000 0.490 11 I N 2.339 122.700 120.570 -0.349 0.000 4.050 11 I HA 0.664 4.833 4.170 -0.000 0.000 0.327 11 I C 0.527 176.573 176.117 -0.119 0.000 1.473 11 I CA -0.485 60.734 61.300 -0.136 0.000 1.124 11 I CB -0.018 37.991 38.000 0.016 0.000 1.129 11 I HN 0.739 nan 8.210 nan 0.000 0.428 12 G N 1.095 109.772 108.800 -0.205 0.000 2.352 12 G HA2 0.172 4.132 3.960 -0.000 0.000 0.302 12 G HA3 0.172 4.132 3.960 -0.000 0.000 0.302 12 G C -2.119 172.679 174.900 -0.170 0.000 1.370 12 G CA -0.864 44.151 45.100 -0.143 0.000 0.918 12 G HN 0.022 nan 8.290 nan 0.000 0.610 13 K N -0.186 120.140 120.400 -0.123 0.000 2.378 13 K HA 0.696 5.015 4.320 -0.000 0.000 0.252 13 K C 0.510 177.057 176.600 -0.088 0.000 0.931 13 K CA -0.035 56.181 56.287 -0.120 0.000 0.794 13 K CB 1.867 34.298 32.500 -0.115 0.000 1.181 13 K HN 0.956 nan 8.250 nan 0.000 0.425 14 G N 0.832 109.580 108.800 -0.086 0.000 2.537 14 G HA2 0.157 4.117 3.960 -0.000 0.000 0.297 14 G HA3 0.157 4.117 3.960 -0.000 0.000 0.297 14 G C 0.782 175.648 174.900 -0.056 0.000 1.310 14 G CA -0.309 44.770 45.100 -0.036 0.000 1.027 14 G HN 0.702 nan 8.290 nan 0.000 0.505 15 R N -1.433 119.064 120.500 -0.005 0.000 2.117 15 R HA -0.050 4.290 4.340 -0.000 0.000 0.243 15 R C -0.338 175.736 176.300 -0.378 0.000 1.143 15 R CA 1.160 57.185 56.100 -0.124 0.000 0.968 15 R CB -0.191 30.137 30.300 0.047 0.000 0.863 15 R HN 0.320 nan 8.270 nan 0.000 0.444 16 F N -1.176 118.821 119.950 0.079 0.000 2.578 16 F HA 0.489 5.016 4.527 -0.000 0.000 0.311 16 F C 0.292 175.969 175.800 -0.206 0.000 1.094 16 F CA 0.076 58.118 58.000 0.070 0.000 0.923 16 F CB 2.504 41.678 39.000 0.292 0.000 1.230 16 F HN 0.314 nan 8.300 nan 0.000 0.450 17 G N 2.092 110.843 108.800 -0.081 0.000 2.730 17 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.686 17 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.686 17 G C -1.379 173.377 174.900 -0.239 0.000 1.343 17 G CA -0.837 44.028 45.100 -0.391 0.000 0.826 17 G HN 0.862 nan 8.290 nan 0.000 0.582 18 E N -0.935 119.169 120.200 -0.159 0.000 2.195 18 E HA 0.620 4.970 4.350 -0.000 0.000 0.271 18 E C -0.100 176.443 176.600 -0.095 0.000 0.923 18 E CA -0.964 55.368 56.400 -0.114 0.000 0.790 18 E CB 1.768 31.455 29.700 -0.021 0.000 1.155 18 E HN 0.579 nan 8.360 nan 0.000 0.402 19 V N 4.193 123.995 119.914 -0.188 0.000 2.439 19 V HA 0.379 4.499 4.120 -0.000 0.000 0.282 19 V C -0.803 175.143 176.094 -0.247 0.000 1.039 19 V CA -0.453 61.782 62.300 -0.109 0.000 0.913 19 V CB 0.523 32.310 31.823 -0.060 0.000 0.983 19 V HN 0.639 nan 8.190 nan 0.000 0.460 20 W N 2.629 123.861 121.300 -0.114 0.000 2.882 20 W HA 0.667 5.327 4.660 -0.000 0.000 0.345 20 W C 0.087 176.551 176.519 -0.093 0.000 1.125 20 W CA -0.887 56.392 57.345 -0.110 0.000 1.167 20 W CB 1.513 30.865 29.460 -0.180 0.000 1.431 20 W HN 0.352 nan 8.180 nan 0.000 0.543 21 R N 1.581 122.172 120.500 0.151 0.000 2.215 21 R HA 0.623 4.963 4.340 -0.000 0.000 0.337 21 R C 0.054 176.333 176.300 -0.036 0.000 1.010 21 R CA -0.144 55.910 56.100 -0.077 0.000 0.871 21 R CB 0.014 30.184 30.300 -0.217 0.000 1.134 21 R HN 0.703 nan 8.270 nan 0.000 0.477 22 G N 2.496 111.262 108.800 -0.057 0.000 2.597 22 G HA2 0.361 4.321 3.960 -0.000 0.000 0.317 22 G HA3 0.361 4.321 3.960 -0.000 0.000 0.317 22 G C -1.244 173.650 174.900 -0.010 0.000 1.230 22 G CA -0.632 44.460 45.100 -0.014 0.000 0.996 22 G HN 0.441 nan 8.290 nan 0.000 0.490 23 K N -0.331 120.100 120.400 0.051 0.000 2.376 23 K HA 0.272 4.592 4.320 -0.000 0.000 0.257 23 K C -1.868 174.854 176.600 0.205 0.000 0.939 23 K CA -0.697 55.642 56.287 0.087 0.000 0.809 23 K CB 2.162 34.691 32.500 0.048 0.000 1.121 23 K HN 0.429 nan 8.250 nan 0.000 0.425 24 W N 5.004 126.302 121.300 -0.003 0.000 2.363 24 W HA 0.292 4.952 4.660 -0.000 0.000 0.314 24 W C -0.162 176.355 176.519 -0.004 0.000 0.994 24 W CA -1.153 56.195 57.345 0.006 0.000 1.449 24 W CB 0.342 29.810 29.460 0.012 0.000 1.248 24 W HN 0.768 nan 8.180 nan 0.000 0.409 25 R N 3.820 124.374 120.500 0.089 0.000 3.531 25 R HA -0.173 4.167 4.340 -0.000 0.000 0.280 25 R C 1.179 177.444 176.300 -0.059 0.000 1.130 25 R CA 1.843 57.898 56.100 -0.075 0.000 0.757 25 R CB -1.365 28.754 30.300 -0.302 0.000 1.218 25 R HN 1.513 nan 8.270 nan 0.000 0.454 26 G N -1.665 107.137 108.800 0.002 0.000 2.268 26 G HA2 -0.382 3.577 3.960 -0.000 0.000 0.240 26 G HA3 -0.382 3.577 3.960 -0.000 0.000 0.240 26 G C 0.001 174.901 174.900 -0.000 0.000 1.010 26 G CA 0.332 45.429 45.100 -0.005 0.000 0.618 26 G HN 0.605 nan 8.290 nan 0.000 0.516 27 E N 1.456 121.657 120.200 0.001 0.000 2.313 27 E HA 0.435 4.785 4.350 -0.000 0.000 0.276 27 E C 0.066 176.702 176.600 0.060 0.000 1.031 27 E CA -0.413 55.998 56.400 0.019 0.000 0.857 27 E CB 0.363 30.060 29.700 -0.005 0.000 1.040 27 E HN 0.509 nan 8.360 nan 0.000 0.408 28 E N 2.194 122.412 120.200 0.030 0.000 2.338 28 E HA 0.244 4.594 4.350 -0.000 0.000 0.272 28 E C -0.429 176.199 176.600 0.046 0.000 1.029 28 E CA -0.436 55.939 56.400 -0.041 0.000 0.872 28 E CB 1.391 30.997 29.700 -0.157 0.000 1.015 28 E HN 0.352 nan 8.360 nan 0.000 0.417 29 V N -1.436 118.488 119.914 0.017 0.000 3.159 29 V HA 0.859 4.978 4.120 -0.000 0.000 0.308 29 V C -0.783 175.350 176.094 0.066 0.000 1.190 29 V CA -1.223 61.138 62.300 0.103 0.000 1.037 29 V CB 1.720 33.627 31.823 0.139 0.000 1.060 29 V HN 0.692 nan 8.190 nan 0.000 0.437 30 A N 1.359 124.252 122.820 0.120 0.000 2.312 30 A HA 0.905 5.225 4.320 -0.000 0.000 0.326 30 A C -0.618 176.986 177.584 0.033 0.000 1.172 30 A CA -0.673 51.440 52.037 0.128 0.000 0.821 30 A CB 1.394 20.503 19.000 0.181 0.000 1.166 30 A HN 1.519 nan 8.150 nan 0.000 0.493 31 V N 2.152 122.069 119.914 0.005 0.000 2.577 31 V HA 0.447 4.567 4.120 -0.000 0.000 0.303 31 V C -0.201 175.851 176.094 -0.070 0.000 1.042 31 V CA -0.684 61.547 62.300 -0.114 0.000 0.872 31 V CB 1.711 33.300 31.823 -0.390 0.000 0.998 31 V HN 0.937 nan 8.190 nan 0.000 0.423 32 K N 4.887 125.264 120.400 -0.038 0.000 2.307 32 K HA 0.703 5.023 4.320 -0.000 0.000 0.263 32 K C -1.232 175.331 176.600 -0.062 0.000 0.973 32 K CA -0.474 55.798 56.287 -0.025 0.000 0.846 32 K CB 1.166 33.710 32.500 0.073 0.000 1.100 32 K HN 0.670 nan 8.250 nan 0.000 0.438 33 I N 5.446 125.916 120.570 -0.167 0.000 2.378 33 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 33 I C -0.693 175.380 176.117 -0.074 0.000 0.992 33 I CA -0.809 60.426 61.300 -0.109 0.000 1.154 33 I CB 0.922 38.805 38.000 -0.195 0.000 1.315 33 I HN 0.489 nan 8.210 nan 0.000 0.448 34 F N 3.006 123.033 119.950 0.129 0.000 2.523 34 F HA 0.467 4.994 4.527 -0.000 0.000 0.329 34 F C 0.821 176.673 175.800 0.088 0.000 1.061 34 F CA -0.630 57.452 58.000 0.137 0.000 0.967 34 F CB 1.915 41.014 39.000 0.165 0.000 1.218 34 F HN 0.444 nan 8.300 nan 0.000 0.480 35 S N -0.423 115.447 115.700 0.284 0.000 2.693 35 S HA 0.221 4.691 4.470 -0.000 0.000 0.276 35 S C 1.102 175.769 174.600 0.111 0.000 1.192 35 S CA -0.038 58.260 58.200 0.162 0.000 0.994 35 S CB 1.319 64.573 63.200 0.091 0.000 1.012 35 S HN 0.773 nan 8.310 nan 0.000 0.550 36 S N 1.018 116.759 115.700 0.069 0.000 2.400 36 S HA -0.237 4.233 4.470 -0.000 0.000 0.232 36 S C 1.731 176.345 174.600 0.023 0.000 1.025 36 S CA 1.123 59.339 58.200 0.027 0.000 0.993 36 S CB -0.832 62.388 63.200 0.034 0.000 0.808 36 S HN 0.923 nan 8.310 nan 0.000 0.478 37 R N 1.102 121.623 120.500 0.035 0.000 2.313 37 R HA 0.238 4.577 4.340 -0.000 0.000 0.199 37 R C 0.684 176.994 176.300 0.017 0.000 0.958 37 R CA 0.766 56.880 56.100 0.024 0.000 1.047 37 R CB -0.386 29.929 30.300 0.025 0.000 0.955 37 R HN 0.473 nan 8.270 nan 0.000 0.481 38 E N 1.020 121.252 120.200 0.053 0.000 2.569 38 E HA 0.006 4.356 4.350 -0.000 0.000 0.205 38 E C 0.529 177.158 176.600 0.047 0.000 1.006 38 E CA -0.209 56.213 56.400 0.036 0.000 0.985 38 E CB 0.701 30.541 29.700 0.233 0.000 1.060 38 E HN 0.409 nan 8.360 nan 0.000 0.460 39 E N 1.382 121.614 120.200 0.052 0.000 2.118 39 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 39 E C 1.588 178.317 176.600 0.214 0.000 0.992 39 E CA 0.983 57.470 56.400 0.145 0.000 0.804 39 E CB 0.293 30.052 29.700 0.097 0.000 0.741 39 E HN 0.046 nan 8.360 nan 0.000 0.458 40 R N 0.187 120.730 120.500 0.073 0.000 2.096 40 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 40 R C 2.458 178.784 176.300 0.044 0.000 1.127 40 R CA 1.159 57.297 56.100 0.063 0.000 0.968 40 R CB -0.970 29.325 30.300 -0.008 0.000 0.861 40 R HN 0.114 nan 8.270 nan 0.000 0.440 41 S N 0.169 115.836 115.700 -0.055 0.000 2.368 41 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 41 S C 1.524 176.003 174.600 -0.202 0.000 1.029 41 S CA 1.007 59.157 58.200 -0.084 0.000 0.988 41 S CB -0.320 62.826 63.200 -0.091 0.000 0.838 41 S HN 0.538 nan 8.310 nan 0.000 0.462 42 W N 1.787 122.689 121.300 -0.662 0.000 2.354 42 W HA -0.155 4.505 4.660 -0.000 0.000 0.315 42 W C 1.855 178.181 176.519 -0.322 0.000 1.206 42 W CA 1.160 57.930 57.345 -0.957 0.000 1.290 42 W CB -0.757 28.187 29.460 -0.860 0.000 1.152 42 W HN 0.259 nan 8.180 nan 0.000 0.489 43 F N 1.808 121.561 119.950 -0.328 0.000 2.102 43 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 43 F C 2.611 178.176 175.800 -0.391 0.000 1.105 43 F CA 2.579 60.266 58.000 -0.522 0.000 1.239 43 F CB -0.704 38.209 39.000 -0.145 0.000 0.991 43 F HN -0.140 nan 8.300 nan 0.000 0.474 44 R N 1.019 121.439 120.500 -0.135 0.000 2.081 44 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 44 R C 2.195 178.323 176.300 -0.288 0.000 1.131 44 R CA 2.155 58.151 56.100 -0.174 0.000 0.960 44 R CB -0.917 29.362 30.300 -0.035 0.000 0.856 44 R HN 0.532 nan 8.270 nan 0.000 0.436 45 E N -0.750 119.302 120.200 -0.248 0.000 2.072 45 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 45 E C 1.730 178.176 176.600 -0.256 0.000 0.985 45 E CA 1.140 57.450 56.400 -0.149 0.000 0.801 45 E CB -0.198 29.522 29.700 0.033 0.000 0.750 45 E HN 0.436 nan 8.360 nan 0.000 0.452 46 A N 1.108 123.616 122.820 -0.519 0.000 1.933 46 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 46 A C 2.056 179.261 177.584 -0.632 0.000 1.175 46 A CA 1.775 53.435 52.037 -0.628 0.000 0.628 46 A CB -0.616 17.877 19.000 -0.844 0.000 0.814 46 A HN 0.461 nan 8.150 nan 0.000 0.444 47 E N -0.291 119.487 120.200 -0.704 0.000 2.051 47 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 47 E C 1.835 178.204 176.600 -0.384 0.000 0.991 47 E CA 1.411 57.462 56.400 -0.582 0.000 0.799 47 E CB -0.153 29.175 29.700 -0.620 0.000 0.748 47 E HN 0.482 nan 8.360 nan 0.000 0.449 48 I N 0.460 120.820 120.570 -0.350 0.000 2.179 48 I HA -0.262 3.907 4.170 -0.000 0.000 0.242 48 I C 2.096 177.991 176.117 -0.370 0.000 1.088 48 I CA 1.472 62.578 61.300 -0.324 0.000 1.357 48 I CB -1.288 36.508 38.000 -0.340 0.000 1.051 48 I HN 0.263 nan 8.210 nan 0.000 0.409 49 Y N 1.115 121.133 120.300 -0.471 0.000 2.421 49 Y HA -0.162 4.388 4.550 -0.000 0.000 0.292 49 Y C 2.363 177.966 175.900 -0.496 0.000 1.136 49 Y CA 0.924 58.681 58.100 -0.572 0.000 1.255 49 Y CB -0.201 37.567 38.460 -1.153 0.000 0.991 49 Y HN 0.314 nan 8.280 nan 0.000 0.552 50 Q N -0.397 119.206 119.800 -0.329 0.000 2.365 50 Q HA 0.045 4.385 4.340 -0.000 0.000 0.203 50 Q C 0.204 176.142 176.000 -0.103 0.000 0.929 50 Q CA 0.018 55.719 55.803 -0.170 0.000 0.948 50 Q CB 0.119 28.754 28.738 -0.172 0.000 1.043 50 Q HN 0.177 nan 8.270 nan 0.000 0.505 51 T N 0.983 115.464 114.554 -0.122 0.000 2.928 51 T HA 0.021 4.371 4.350 -0.000 0.000 0.305 51 T C 0.125 174.808 174.700 -0.029 0.000 1.035 51 T CA -0.104 61.944 62.100 -0.087 0.000 1.145 51 T CB 1.156 69.960 68.868 -0.106 0.000 0.963 51 T HN 0.078 nan 8.240 nan 0.000 0.545 52 V N 6.783 126.685 119.914 -0.019 0.000 2.694 52 V HA 0.015 4.134 4.120 -0.000 0.000 0.306 52 V C 0.981 177.094 176.094 0.033 0.000 1.054 52 V CA -0.010 62.297 62.300 0.011 0.000 1.161 52 V CB -0.428 31.396 31.823 0.003 0.000 0.916 52 V HN 0.984 nan 8.190 nan 0.000 0.490 53 M N 3.674 123.313 119.600 0.065 0.000 2.682 53 M HA -0.229 4.251 4.480 -0.000 0.000 0.196 53 M C 0.493 176.898 176.300 0.175 0.000 0.542 53 M CA 1.029 56.394 55.300 0.107 0.000 0.593 53 M CB -2.354 30.302 32.600 0.092 0.000 2.183 53 M HN 0.776 nan 8.290 nan 0.000 0.663 54 L N 0.557 121.872 121.223 0.153 0.000 2.131 54 L HA 0.100 4.440 4.340 -0.000 0.000 0.206 54 L C 1.368 178.443 176.870 0.342 0.000 1.087 54 L CA 1.472 56.446 54.840 0.223 0.000 0.767 54 L CB -0.081 42.031 42.059 0.088 0.000 0.917 54 L HN 0.280 nan 8.230 nan 0.000 0.441 55 R N 0.753 121.388 120.500 0.225 0.000 2.523 55 R HA 0.043 4.382 4.340 -0.000 0.000 0.281 55 R C -0.421 175.944 176.300 0.109 0.000 0.969 55 R CA 0.559 56.769 56.100 0.183 0.000 1.093 55 R CB -0.234 30.151 30.300 0.141 0.000 0.917 55 R HN 0.335 nan 8.270 nan 0.000 0.408 56 H N 1.321 120.355 119.070 -0.060 0.000 3.094 56 H HA -0.010 4.545 4.556 -0.000 0.000 0.346 56 H C 0.261 175.545 175.328 -0.074 0.000 1.238 56 H CA -0.388 55.529 56.048 -0.218 0.000 1.209 56 H CB 1.458 30.847 29.762 -0.621 0.000 1.911 56 H HN 0.802 nan 8.280 nan 0.000 0.540 57 E N 1.751 121.740 120.200 -0.351 0.000 2.267 57 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 57 E C -0.123 176.519 176.600 0.070 0.000 0.998 57 E CA 1.464 57.796 56.400 -0.114 0.000 0.830 57 E CB -0.076 29.509 29.700 -0.191 0.000 0.751 57 E HN 0.475 nan 8.360 nan 0.000 0.491 58 N N 0.295 119.198 118.700 0.339 0.000 2.251 58 N HA 0.169 4.909 4.740 -0.000 0.000 0.217 58 N C -0.939 174.677 175.510 0.177 0.000 1.124 58 N CA -0.215 52.975 53.050 0.234 0.000 0.843 58 N CB 0.614 39.239 38.487 0.230 0.000 1.024 58 N HN 0.057 nan 8.380 nan 0.000 0.501 59 I N 1.405 122.101 120.570 0.210 0.000 2.498 59 I HA 0.214 4.383 4.170 -0.000 0.000 0.290 59 I C -0.202 176.068 176.117 0.255 0.000 1.032 59 I CA -1.225 60.201 61.300 0.209 0.000 1.073 59 I CB 1.608 39.745 38.000 0.227 0.000 1.251 59 I HN -0.012 nan 8.210 nan 0.000 0.426 60 L N 5.645 127.052 121.223 0.306 0.000 2.640 60 L HA 0.185 4.525 4.340 -0.000 0.000 0.280 60 L C 0.875 177.970 176.870 0.376 0.000 1.229 60 L CA 0.476 55.525 54.840 0.348 0.000 0.919 60 L CB 0.147 42.431 42.059 0.374 0.000 1.168 60 L HN 0.763 nan 8.230 nan 0.000 0.496 61 G N 5.391 114.368 108.800 0.294 0.000 2.367 61 G HA2 0.148 4.108 3.960 -0.000 0.000 0.280 61 G HA3 0.148 4.108 3.960 -0.000 0.000 0.280 61 G C -0.551 174.474 174.900 0.209 0.000 1.175 61 G CA -0.453 44.797 45.100 0.249 0.000 1.001 61 G HN 0.613 nan 8.290 nan 0.000 0.437 62 F N 3.397 123.392 119.950 0.076 0.000 2.427 62 F HA 0.438 4.965 4.527 -0.000 0.000 0.352 62 F C 1.038 176.843 175.800 0.009 0.000 1.100 62 F CA -0.863 57.102 58.000 -0.059 0.000 1.191 62 F CB 0.873 39.848 39.000 -0.041 0.000 1.128 62 F HN 0.341 nan 8.300 nan 0.000 0.533 63 I N 3.459 123.597 120.570 -0.719 0.000 2.899 63 I HA 0.387 4.557 4.170 -0.000 0.000 0.257 63 I C 0.474 176.159 176.117 -0.720 0.000 1.115 63 I CA 0.425 61.435 61.300 -0.483 0.000 1.451 63 I CB 0.051 37.873 38.000 -0.296 0.000 1.251 63 I HN 0.663 nan 8.210 nan 0.000 0.456 64 A N 0.254 122.364 122.820 -1.183 0.000 2.549 64 A HA 0.767 5.087 4.320 -0.000 0.000 0.291 64 A C -1.757 175.629 177.584 -0.331 0.000 1.034 64 A CA -0.158 51.482 52.037 -0.662 0.000 0.655 64 A CB 0.429 19.264 19.000 -0.276 0.000 1.299 64 A HN 0.113 nan 8.150 nan 0.000 0.427 65 A N 0.440 123.335 122.820 0.125 0.000 2.350 65 A HA 0.880 5.200 4.320 -0.000 0.000 0.324 65 A C -0.768 177.010 177.584 0.324 0.000 1.118 65 A CA -0.175 52.063 52.037 0.336 0.000 0.783 65 A CB 1.344 20.480 19.000 0.226 0.000 1.236 65 A HN 1.049 nan 8.150 nan 0.000 0.457 66 D N -0.188 120.486 120.400 0.455 0.000 2.692 66 D HA 0.409 5.049 4.640 -0.000 0.000 0.290 66 D C -1.530 174.860 176.300 0.151 0.000 1.281 66 D CA -0.361 53.776 54.000 0.229 0.000 0.804 66 D CB 1.353 42.160 40.800 0.012 0.000 1.331 66 D HN 0.410 nan 8.370 nan 0.000 0.432 67 N N 0.380 119.050 118.700 -0.049 0.000 2.319 67 N HA 0.561 5.300 4.740 -0.000 0.000 0.305 67 N C -1.215 174.103 175.510 -0.320 0.000 1.103 67 N CA -0.564 52.383 53.050 -0.173 0.000 0.815 67 N CB 2.057 40.468 38.487 -0.127 0.000 1.288 67 N HN 0.210 nan 8.380 nan 0.000 0.493 68 K N 0.905 121.079 120.400 -0.377 0.000 2.637 68 K HA 0.233 4.553 4.320 -0.000 0.000 0.248 68 K C -1.881 174.542 176.600 -0.295 0.000 0.971 68 K CA -0.581 55.429 56.287 -0.462 0.000 0.858 68 K CB 1.016 32.993 32.500 -0.872 0.000 1.170 68 K HN 0.421 nan 8.250 nan 0.000 0.443 69 D N 2.899 123.147 120.400 -0.252 0.000 2.317 69 D HA 0.069 4.709 4.640 -0.000 0.000 0.234 69 D C 0.350 176.487 176.300 -0.273 0.000 1.112 69 D CA -0.256 53.610 54.000 -0.224 0.000 0.840 69 D CB 1.068 41.773 40.800 -0.159 0.000 1.078 69 D HN 0.667 nan 8.370 nan 0.000 0.486 70 N N 3.106 121.578 118.700 -0.381 0.000 2.336 70 N HA 0.106 4.846 4.740 -0.000 0.000 0.189 70 N C 1.265 176.580 175.510 -0.325 0.000 1.113 70 N CA 0.546 53.355 53.050 -0.403 0.000 0.858 70 N CB 0.541 38.663 38.487 -0.609 0.000 0.970 70 N HN 0.568 nan 8.380 nan 0.000 0.471 71 G N -1.807 106.839 108.800 -0.257 0.000 2.238 71 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 71 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 71 G C 0.871 175.698 174.900 -0.122 0.000 0.996 71 G CA 0.478 45.480 45.100 -0.163 0.000 0.632 71 G HN 0.410 nan 8.290 nan 0.000 0.503 72 T N -1.268 113.182 114.554 -0.173 0.000 3.125 72 T HA 0.402 4.752 4.350 -0.000 0.000 0.252 72 T C 0.467 175.265 174.700 0.163 0.000 0.981 72 T CA 1.155 63.265 62.100 0.017 0.000 1.069 72 T CB 0.490 69.440 68.868 0.135 0.000 1.091 72 T HN 0.993 nan 8.240 nan 0.000 0.460 73 W N 0.808 122.101 121.300 -0.012 0.000 3.032 73 W HA 0.765 5.425 4.660 -0.001 0.000 0.341 73 W C -1.446 175.061 176.519 -0.021 0.000 1.202 73 W CA -0.998 56.340 57.345 -0.012 0.000 1.132 73 W CB 0.486 29.948 29.460 0.003 0.000 1.465 73 W HN -0.347 nan 8.180 nan 0.000 0.576 74 T N 2.634 117.317 114.554 0.215 0.000 2.795 74 T HA 0.353 4.703 4.350 -0.000 0.000 0.282 74 T C -0.552 174.264 174.700 0.193 0.000 0.980 74 T CA -0.534 61.608 62.100 0.070 0.000 1.012 74 T CB 1.055 69.928 68.868 0.008 0.000 0.936 74 T HN 0.402 nan 8.240 nan 0.000 0.457 75 Q N 2.197 122.067 119.800 0.117 0.000 2.274 75 Q HA 0.545 4.885 4.340 -0.000 0.000 0.260 75 Q C -0.840 175.251 176.000 0.151 0.000 0.974 75 Q CA -0.726 55.235 55.803 0.264 0.000 0.876 75 Q CB 2.005 31.022 28.738 0.466 0.000 1.297 75 Q HN 0.503 nan 8.270 nan 0.000 0.446 76 L N 2.347 123.625 121.223 0.092 0.000 2.280 76 L HA 0.437 4.777 4.340 -0.000 0.000 0.287 76 L C -1.102 175.915 176.870 0.246 0.000 1.023 76 L CA -0.649 53.991 54.840 -0.333 0.000 0.819 76 L CB 0.514 41.916 42.059 -1.095 0.000 1.212 76 L HN 0.476 nan 8.230 nan 0.000 0.420 77 W N 4.583 125.936 121.300 0.088 0.000 2.551 77 W HA 0.669 5.329 4.660 0.000 0.000 0.330 77 W C -0.530 176.306 176.519 0.528 0.000 1.063 77 W CA -0.648 56.880 57.345 0.306 0.000 1.222 77 W CB 1.213 30.738 29.460 0.109 0.000 1.349 77 W HN 0.191 nan 8.180 nan 0.000 0.536 78 L N 3.154 124.727 121.223 0.583 0.000 2.385 78 L HA 0.697 5.037 4.340 -0.000 0.000 0.273 78 L C -0.684 176.277 176.870 0.152 0.000 0.990 78 L CA -1.220 53.864 54.840 0.406 0.000 0.821 78 L CB 1.721 44.063 42.059 0.471 0.000 1.279 78 L HN -0.034 nan 8.230 nan 0.000 0.412 79 V N 1.386 121.255 119.914 -0.076 0.000 2.680 79 V HA 0.757 4.877 4.120 -0.000 0.000 0.309 79 V C -0.144 175.784 176.094 -0.276 0.000 1.052 79 V CA -0.379 61.829 62.300 -0.153 0.000 0.908 79 V CB 1.960 33.654 31.823 -0.216 0.000 1.001 79 V HN 0.949 nan 8.190 nan 0.000 0.431 80 S N 1.616 117.241 115.700 -0.124 0.000 2.776 80 S HA 0.587 5.057 4.470 -0.000 0.000 0.292 80 S C -1.222 173.379 174.600 0.002 0.000 1.187 80 S CA -1.010 57.142 58.200 -0.079 0.000 0.834 80 S CB 1.826 65.015 63.200 -0.018 0.000 1.199 80 S HN 0.529 nan 8.310 nan 0.000 0.514 81 D N 0.657 121.066 120.400 0.015 0.000 2.378 81 D HA 0.231 4.871 4.640 -0.000 0.000 0.238 81 D C -0.886 175.346 176.300 -0.113 0.000 1.180 81 D CA 0.455 54.431 54.000 -0.040 0.000 0.895 81 D CB 0.128 40.874 40.800 -0.089 0.000 1.192 81 D HN 0.573 nan 8.370 nan 0.000 0.438 82 Y N 1.179 121.301 120.300 -0.296 0.000 2.352 82 Y HA 0.243 4.792 4.550 -0.000 0.000 0.339 82 Y C -0.558 175.070 175.900 -0.453 0.000 0.992 82 Y CA -0.637 57.309 58.100 -0.256 0.000 1.100 82 Y CB 0.950 39.355 38.460 -0.092 0.000 1.192 82 Y HN 0.304 nan 8.280 nan 0.000 0.458 83 H N 5.920 124.552 119.070 -0.730 0.000 2.762 83 H HA 0.123 4.679 4.556 -0.000 0.000 0.310 83 H C 0.524 175.371 175.328 -0.803 0.000 1.004 83 H CA -0.359 55.353 56.048 -0.560 0.000 1.267 83 H CB 1.814 31.442 29.762 -0.223 0.000 1.437 83 H HN 0.945 nan 8.280 nan 0.000 0.498 84 E N 2.185 122.015 120.200 -0.616 0.000 2.171 84 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 84 E C 0.871 177.405 176.600 -0.110 0.000 0.997 84 E CA 1.066 57.263 56.400 -0.338 0.000 0.810 84 E CB 0.282 29.901 29.700 -0.135 0.000 0.738 84 E HN 0.543 nan 8.360 nan 0.000 0.467 85 H N -0.513 118.561 119.070 0.007 0.000 2.457 85 H HA 0.020 4.576 4.556 -0.000 0.000 0.294 85 H C 1.431 176.817 175.328 0.096 0.000 1.064 85 H CA 1.068 57.188 56.048 0.120 0.000 1.330 85 H CB -0.177 29.670 29.762 0.143 0.000 1.395 85 H HN 0.358 nan 8.280 nan 0.000 0.541 86 G N 0.147 109.026 108.800 0.133 0.000 2.553 86 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.242 86 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.242 86 G C 0.224 175.195 174.900 0.118 0.000 1.277 86 G CA 0.387 45.550 45.100 0.106 0.000 0.910 86 G HN 0.662 nan 8.290 nan 0.000 0.576 87 S N -0.599 115.175 115.700 0.124 0.000 2.589 87 S HA 0.383 4.853 4.470 -0.000 0.000 0.265 87 S C 1.551 176.235 174.600 0.140 0.000 1.342 87 S CA 0.470 58.746 58.200 0.126 0.000 1.005 87 S CB 1.415 64.708 63.200 0.155 0.000 0.909 87 S HN 1.916 nan 8.310 nan 0.000 0.555 88 L N 1.205 122.499 121.223 0.118 0.000 2.141 88 L HA 0.090 4.429 4.340 -0.000 0.000 0.209 88 L C 1.952 178.926 176.870 0.172 0.000 1.094 88 L CA 1.581 56.492 54.840 0.118 0.000 0.763 88 L CB -1.166 40.950 42.059 0.095 0.000 0.908 88 L HN 0.840 nan 8.230 nan 0.000 0.437 89 F N 0.643 120.613 119.950 0.034 0.000 2.069 89 F HA -0.276 4.250 4.527 -0.000 0.000 0.298 89 F C 2.102 177.799 175.800 -0.172 0.000 1.113 89 F CA 2.216 60.180 58.000 -0.060 0.000 1.214 89 F CB -0.440 38.550 39.000 -0.018 0.000 0.978 89 F HN 0.191 nan 8.300 nan 0.000 0.474 90 D N -0.883 119.543 120.400 0.042 0.000 2.117 90 D HA -0.235 4.405 4.640 -0.000 0.000 0.197 90 D C 2.015 178.229 176.300 -0.145 0.000 0.987 90 D CA 1.623 55.570 54.000 -0.089 0.000 0.829 90 D CB -0.846 40.001 40.800 0.079 0.000 0.961 90 D HN 0.433 nan 8.370 nan 0.000 0.460 91 Y N 1.167 121.398 120.300 -0.115 0.000 2.097 91 Y HA -0.170 4.380 4.550 -0.000 0.000 0.282 91 Y C 2.160 178.002 175.900 -0.097 0.000 1.152 91 Y CA 1.455 59.529 58.100 -0.044 0.000 1.136 91 Y CB -0.327 38.118 38.460 -0.025 0.000 0.975 91 Y HN -0.059 nan 8.280 nan 0.000 0.498 92 L N -0.008 121.194 121.223 -0.034 0.000 2.275 92 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 92 L C 2.109 178.800 176.870 -0.298 0.000 1.119 92 L CA 0.976 55.758 54.840 -0.097 0.000 0.790 92 L CB -0.531 41.568 42.059 0.067 0.000 0.919 92 L HN 0.348 nan 8.230 nan 0.000 0.443 93 N N 0.111 118.455 118.700 -0.593 0.000 2.250 93 N HA -0.135 4.605 4.740 -0.000 0.000 0.181 93 N C 1.955 177.216 175.510 -0.416 0.000 1.017 93 N CA 0.823 53.512 53.050 -0.602 0.000 0.866 93 N CB 0.158 38.155 38.487 -0.817 0.000 0.985 93 N HN 0.325 nan 8.380 nan 0.000 0.429 94 R N -0.613 119.579 120.500 -0.514 0.000 2.140 94 R HA 0.032 4.371 4.340 -0.000 0.000 0.213 94 R C -0.009 175.827 176.300 -0.773 0.000 1.059 94 R CA 0.650 56.334 56.100 -0.693 0.000 1.000 94 R CB 0.321 30.035 30.300 -0.978 0.000 0.910 94 R HN 0.095 nan 8.270 nan 0.000 0.455 95 Y N -0.983 119.076 120.300 -0.403 0.000 2.662 95 Y HA 0.358 4.908 4.550 -0.000 0.000 0.335 95 Y C 0.042 175.728 175.900 -0.356 0.000 1.066 95 Y CA -1.176 56.675 58.100 -0.415 0.000 1.116 95 Y CB 1.796 39.873 38.460 -0.637 0.000 1.308 95 Y HN -0.127 nan 8.280 nan 0.000 0.502 96 T N -0.869 113.596 114.554 -0.147 0.000 2.932 96 T HA 0.748 5.097 4.350 -0.000 0.000 0.289 96 T C -0.743 173.850 174.700 -0.179 0.000 1.039 96 T CA -0.834 61.116 62.100 -0.250 0.000 1.024 96 T CB 1.379 69.955 68.868 -0.487 0.000 1.090 96 T HN 0.740 nan 8.240 nan 0.000 0.496 97 V N -0.861 118.963 119.914 -0.150 0.000 2.960 97 V HA 0.894 5.014 4.120 -0.000 0.000 0.315 97 V C 0.400 176.427 176.094 -0.111 0.000 1.087 97 V CA -0.805 61.431 62.300 -0.107 0.000 0.982 97 V CB 1.194 32.982 31.823 -0.058 0.000 1.039 97 V HN 1.281 nan 8.190 nan 0.000 0.437 98 T N -0.219 114.278 114.554 -0.095 0.000 2.788 98 T HA 0.419 4.769 4.350 -0.000 0.000 0.280 98 T C 1.153 175.795 174.700 -0.097 0.000 0.984 98 T CA 0.154 62.202 62.100 -0.087 0.000 0.972 98 T CB 1.333 70.157 68.868 -0.073 0.000 1.039 98 T HN 0.642 nan 8.240 nan 0.000 0.530 99 V N 1.269 121.128 119.914 -0.091 0.000 2.287 99 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 99 V C 2.808 178.838 176.094 -0.107 0.000 1.053 99 V CA 2.146 64.382 62.300 -0.106 0.000 1.027 99 V CB -1.142 30.629 31.823 -0.087 0.000 0.646 99 V HN 0.849 nan 8.190 nan 0.000 0.447 100 E N 0.820 120.968 120.200 -0.087 0.000 2.110 100 E HA -0.111 4.238 4.350 -0.000 0.000 0.193 100 E C 2.287 178.832 176.600 -0.092 0.000 0.988 100 E CA 1.335 57.685 56.400 -0.083 0.000 0.804 100 E CB -0.929 28.731 29.700 -0.066 0.000 0.745 100 E HN 0.581 nan 8.360 nan 0.000 0.458 101 G N 0.647 109.394 108.800 -0.089 0.000 2.402 101 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.216 101 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.216 101 G C 1.579 176.415 174.900 -0.107 0.000 1.162 101 G CA 0.929 45.977 45.100 -0.085 0.000 0.777 101 G HN 0.257 nan 8.290 nan 0.000 0.539 102 M N 0.098 119.620 119.600 -0.130 0.000 2.086 102 M HA 0.020 4.500 4.480 -0.000 0.000 0.261 102 M C 2.452 178.621 176.300 -0.219 0.000 1.067 102 M CA 1.473 56.666 55.300 -0.178 0.000 1.116 102 M CB -0.243 32.228 32.600 -0.215 0.000 1.348 102 M HN 0.222 nan 8.290 nan 0.000 0.407 103 I N 0.319 120.773 120.570 -0.193 0.000 2.286 103 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 103 I C 2.542 178.557 176.117 -0.170 0.000 1.115 103 I CA 1.433 62.617 61.300 -0.194 0.000 1.392 103 I CB -0.583 37.331 38.000 -0.143 0.000 1.065 103 I HN 0.409 nan 8.210 nan 0.000 0.418 104 K N 1.417 121.735 120.400 -0.137 0.000 2.057 104 K HA -0.161 4.158 4.320 -0.000 0.000 0.207 104 K C 2.185 178.707 176.600 -0.131 0.000 1.049 104 K CA 1.324 57.542 56.287 -0.116 0.000 0.931 104 K CB -0.039 32.400 32.500 -0.101 0.000 0.714 104 K HN 0.253 nan 8.250 nan 0.000 0.440 105 L N 0.340 121.470 121.223 -0.156 0.000 2.017 105 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 105 L C 2.653 179.426 176.870 -0.162 0.000 1.073 105 L CA 1.320 56.066 54.840 -0.156 0.000 0.745 105 L CB -0.535 41.434 42.059 -0.150 0.000 0.894 105 L HN 0.282 nan 8.230 nan 0.000 0.432 106 A N -0.153 122.491 122.820 -0.293 0.000 1.898 106 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 106 A C 2.182 179.647 177.584 -0.199 0.000 1.181 106 A CA 1.416 53.143 52.037 -0.516 0.000 0.620 106 A CB -0.651 17.721 19.000 -1.047 0.000 0.819 106 A HN 0.303 nan 8.150 nan 0.000 0.442 107 L N 1.031 122.164 121.223 -0.151 0.000 2.017 107 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 107 L C 2.723 179.596 176.870 0.005 0.000 1.073 107 L CA 2.940 57.753 54.840 -0.044 0.000 0.745 107 L CB -0.818 41.206 42.059 -0.057 0.000 0.894 107 L HN 0.495 nan 8.230 nan 0.000 0.432 108 S N -2.516 113.172 115.700 -0.019 0.000 2.382 108 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 108 S C 1.861 176.480 174.600 0.032 0.000 1.027 108 S CA 1.536 59.739 58.200 0.006 0.000 0.991 108 S CB -1.291 61.890 63.200 -0.031 0.000 0.823 108 S HN 0.533 nan 8.310 nan 0.000 0.469 109 T N 2.754 117.334 114.554 0.044 0.000 2.708 109 T HA 0.099 4.448 4.350 -0.000 0.000 0.266 109 T C 2.239 176.987 174.700 0.080 0.000 1.037 109 T CA 1.394 63.540 62.100 0.077 0.000 1.146 109 T CB -0.811 68.156 68.868 0.163 0.000 0.865 109 T HN 0.621 nan 8.240 nan 0.000 0.435 110 A N 1.309 124.217 122.820 0.147 0.000 1.933 110 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 110 A C 2.584 180.182 177.584 0.023 0.000 1.175 110 A CA 1.820 53.917 52.037 0.101 0.000 0.628 110 A CB -0.750 18.369 19.000 0.198 0.000 0.814 110 A HN 0.441 nan 8.150 nan 0.000 0.444 111 S N -0.367 115.357 115.700 0.039 0.000 2.383 111 S HA -0.037 4.433 4.470 -0.000 0.000 0.227 111 S C 2.039 176.599 174.600 -0.067 0.000 1.026 111 S CA 1.016 59.235 58.200 0.031 0.000 0.981 111 S CB -0.540 62.722 63.200 0.104 0.000 0.818 111 S HN 0.756 nan 8.310 nan 0.000 0.472 112 G N 1.381 110.149 108.800 -0.054 0.000 2.408 112 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 112 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 112 G C 1.358 176.183 174.900 -0.125 0.000 1.150 112 G CA 0.551 45.581 45.100 -0.117 0.000 0.776 112 G HN 0.408 nan 8.290 nan 0.000 0.542 113 L N 1.170 122.306 121.223 -0.145 0.000 2.109 113 L HA 0.284 4.623 4.340 -0.000 0.000 0.207 113 L C 3.002 179.648 176.870 -0.374 0.000 1.086 113 L CA 1.782 56.443 54.840 -0.299 0.000 0.760 113 L CB -0.498 41.359 42.059 -0.336 0.000 0.910 113 L HN 0.216 nan 8.230 nan 0.000 0.437 114 A N -1.476 121.230 122.820 -0.190 0.000 1.969 114 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 114 A C 2.229 179.790 177.584 -0.039 0.000 1.169 114 A CA 1.672 53.658 52.037 -0.086 0.000 0.635 114 A CB -0.914 18.078 19.000 -0.013 0.000 0.810 114 A HN 0.693 nan 8.150 nan 0.000 0.445 115 H N -0.201 118.752 119.070 -0.194 0.000 2.326 115 H HA 0.045 4.601 4.556 -0.000 0.000 0.301 115 H C 1.734 177.010 175.328 -0.087 0.000 1.081 115 H CA 1.799 57.727 56.048 -0.200 0.000 1.334 115 H CB -0.299 29.134 29.762 -0.549 0.000 1.385 115 H HN 0.335 nan 8.280 nan 0.000 0.504 116 L N -0.409 120.697 121.223 -0.196 0.000 1.989 116 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 116 L C 2.433 179.332 176.870 0.047 0.000 1.071 116 L CA 1.925 56.690 54.840 -0.126 0.000 0.749 116 L CB -0.557 41.489 42.059 -0.022 0.000 0.890 116 L HN 0.544 nan 8.230 nan 0.000 0.431 117 H N -1.573 117.481 119.070 -0.026 0.000 2.423 117 H HA -0.084 4.472 4.556 -0.000 0.000 0.297 117 H C 1.248 176.608 175.328 0.054 0.000 1.075 117 H CA -0.134 55.943 56.048 0.049 0.000 1.342 117 H CB 0.149 29.928 29.762 0.028 0.000 1.395 117 H HN 0.251 nan 8.280 nan 0.000 0.530 118 M N 2.190 121.856 119.600 0.110 0.000 2.219 118 M HA -0.002 4.478 4.480 -0.000 0.000 0.353 118 M C -0.067 176.241 176.300 0.013 0.000 1.304 118 M CA 0.137 55.473 55.300 0.060 0.000 1.115 118 M CB 0.717 33.341 32.600 0.040 0.000 1.664 118 M HN 0.118 nan 8.290 nan 0.000 0.459 119 E N 5.545 125.767 120.200 0.037 0.000 2.227 119 E HA 0.319 4.669 4.350 -0.000 0.000 0.282 119 E C -1.407 175.199 176.600 0.009 0.000 1.015 119 E CA -0.456 55.948 56.400 0.007 0.000 0.823 119 E CB 0.851 30.561 29.700 0.015 0.000 1.081 119 E HN 0.734 nan 8.360 nan 0.000 0.396 120 I N 5.359 125.928 120.570 -0.002 0.000 2.306 120 I HA 0.153 4.323 4.170 -0.000 0.000 0.288 120 I C -0.316 175.807 176.117 0.010 0.000 1.036 120 I CA -0.815 60.497 61.300 0.020 0.000 1.221 120 I CB 1.365 39.389 38.000 0.040 0.000 1.385 120 I HN 0.279 nan 8.210 nan 0.000 0.472 121 V N 5.954 125.875 119.914 0.013 0.000 2.614 121 V HA 0.781 4.901 4.120 -0.000 0.000 0.291 121 V C 0.761 176.860 176.094 0.009 0.000 1.049 121 V CA 0.077 62.380 62.300 0.005 0.000 1.038 121 V CB 0.763 32.590 31.823 0.006 0.000 0.980 121 V HN 1.031 nan 8.190 nan 0.000 0.481 122 G N 2.739 111.541 108.800 0.003 0.000 2.337 122 G HA2 0.257 4.216 3.960 -0.000 0.000 0.298 122 G HA3 0.257 4.216 3.960 -0.000 0.000 0.298 122 G C 0.403 175.304 174.900 0.002 0.000 1.335 122 G CA 0.142 45.246 45.100 0.007 0.000 0.875 122 G HN 0.851 nan 8.290 nan 0.000 0.579 123 T N -2.395 112.162 114.554 0.005 0.000 2.759 123 T HA -0.049 4.301 4.350 -0.000 0.000 0.269 123 T C 0.961 175.663 174.700 0.003 0.000 1.042 123 T CA 1.826 63.928 62.100 0.003 0.000 1.140 123 T CB -0.027 68.844 68.868 0.005 0.000 0.864 123 T HN 0.394 nan 8.240 nan 0.000 0.455 124 Q N 2.048 121.853 119.800 0.009 0.000 2.916 124 Q HA 0.469 4.808 4.340 -0.000 0.000 0.314 124 Q C 0.158 176.165 176.000 0.012 0.000 1.194 124 Q CA -0.231 55.579 55.803 0.011 0.000 1.079 124 Q CB 0.753 29.503 28.738 0.020 0.000 1.322 124 Q HN 0.619 nan 8.270 nan 0.000 0.500 125 G N 1.002 109.802 108.800 -0.000 0.000 2.420 125 G HA2 0.285 4.245 3.960 -0.000 0.000 0.284 125 G HA3 0.285 4.245 3.960 -0.000 0.000 0.284 125 G C -0.500 174.391 174.900 -0.014 0.000 1.177 125 G CA -0.352 44.745 45.100 -0.005 0.000 0.841 125 G HN 0.195 nan 8.290 nan 0.000 0.527 126 K N 2.933 123.325 120.400 -0.014 0.000 2.213 126 K HA 0.398 4.717 4.320 -0.000 0.000 0.270 126 K C -2.374 174.190 176.600 -0.060 0.000 1.002 126 K CA -1.929 54.337 56.287 -0.034 0.000 0.868 126 K CB 2.104 34.587 32.500 -0.028 0.000 1.093 126 K HN 0.256 nan 8.250 nan 0.000 0.454 127 P HA 0.092 nan 4.420 nan 0.000 0.276 127 P C -0.866 176.379 177.300 -0.091 0.000 1.244 127 P CA -0.429 62.608 63.100 -0.106 0.000 0.801 127 P CB 1.116 32.736 31.700 -0.133 0.000 1.006 128 A N 3.034 125.801 122.820 -0.088 0.000 2.462 128 A HA 0.433 4.753 4.320 -0.000 0.000 0.243 128 A C 0.273 177.897 177.584 0.067 0.000 1.076 128 A CA -0.042 52.006 52.037 0.018 0.000 0.773 128 A CB -0.585 18.468 19.000 0.088 0.000 1.010 128 A HN 0.493 nan 8.150 nan 0.000 0.493 129 I N 0.883 121.602 120.570 0.248 0.000 2.582 129 I HA 0.560 4.730 4.170 -0.000 0.000 0.292 129 I C 0.224 176.550 176.117 0.347 0.000 1.066 129 I CA -0.495 60.962 61.300 0.262 0.000 1.053 129 I CB 2.238 40.267 38.000 0.048 0.000 1.241 129 I HN 0.707 nan 8.210 nan 0.000 0.421 130 A N 3.229 126.197 122.820 0.247 0.000 2.330 130 A HA 0.442 4.762 4.320 -0.000 0.000 0.327 130 A C 0.148 177.780 177.584 0.079 0.000 1.155 130 A CA -0.366 51.720 52.037 0.082 0.000 0.803 130 A CB 0.725 19.595 19.000 -0.217 0.000 1.208 130 A HN 0.933 nan 8.150 nan 0.000 0.477 131 H N 1.206 120.315 119.070 0.065 0.000 2.307 131 H HA 0.016 4.572 4.556 -0.000 0.000 0.303 131 H C 1.017 176.346 175.328 0.002 0.000 1.073 131 H CA 2.199 58.259 56.048 0.019 0.000 1.338 131 H CB 0.021 29.802 29.762 0.031 0.000 1.389 131 H HN 0.805 nan 8.280 nan 0.000 0.503 132 R N -1.227 119.412 120.500 0.231 0.000 3.840 132 R HA -0.186 4.154 4.340 -0.000 0.000 0.464 132 R C -0.605 175.836 176.300 0.235 0.000 0.986 132 R CA 1.129 57.334 56.100 0.175 0.000 1.305 132 R CB -1.718 28.596 30.300 0.023 0.000 1.950 132 R HN 0.480 nan 8.270 nan 0.000 0.526 133 D N 0.083 120.741 120.400 0.430 0.000 3.118 133 D HA 0.136 4.776 4.640 -0.000 0.000 0.352 133 D C -1.020 175.338 176.300 0.097 0.000 1.498 133 D CA -0.375 53.795 54.000 0.283 0.000 0.759 133 D CB 0.294 41.235 40.800 0.235 0.000 1.251 133 D HN 0.033 nan 8.370 nan 0.000 0.504 134 L N 2.131 123.276 121.223 -0.130 0.000 2.410 134 L HA 0.394 4.734 4.340 -0.000 0.000 0.273 134 L C 0.027 176.647 176.870 -0.417 0.000 1.152 134 L CA 0.805 55.385 54.840 -0.435 0.000 0.855 134 L CB 0.076 41.935 42.059 -0.335 0.000 1.129 134 L HN 0.242 nan 8.230 nan 0.000 0.463 135 K N 0.713 120.830 120.400 -0.472 0.000 2.658 135 K HA 0.315 4.634 4.320 -0.000 0.000 0.293 135 K C 0.304 176.737 176.600 -0.279 0.000 1.026 135 K CA -0.132 55.693 56.287 -0.770 0.000 0.871 135 K CB 0.650 32.455 32.500 -1.158 0.000 1.524 135 K HN 0.297 nan 8.250 nan 0.000 0.400 136 S N 0.041 115.699 115.700 -0.070 0.000 2.447 136 S HA -0.117 4.352 4.470 -0.000 0.000 0.233 136 S C 1.196 175.880 174.600 0.140 0.000 1.006 136 S CA 0.860 59.156 58.200 0.160 0.000 0.957 136 S CB -0.384 63.059 63.200 0.405 0.000 0.773 136 S HN 0.606 nan 8.310 nan 0.000 0.507 137 K N 2.053 122.475 120.400 0.037 0.000 2.366 137 K HA 0.042 4.361 4.320 -0.000 0.000 0.198 137 K C 1.155 177.761 176.600 0.010 0.000 1.044 137 K CA 1.161 57.448 56.287 -0.001 0.000 0.973 137 K CB -0.240 32.169 32.500 -0.153 0.000 0.767 137 K HN 0.832 nan 8.250 nan 0.000 0.475 138 N N 0.069 118.764 118.700 -0.008 0.000 2.282 138 N HA 0.160 4.900 4.740 -0.000 0.000 0.240 138 N C -0.421 175.114 175.510 0.041 0.000 1.182 138 N CA -0.235 52.837 53.050 0.037 0.000 0.874 138 N CB 0.529 39.058 38.487 0.070 0.000 1.126 138 N HN -0.050 nan 8.380 nan 0.000 0.516 139 I N 1.583 122.168 120.570 0.025 0.000 2.441 139 I HA 0.384 4.554 4.170 -0.000 0.000 0.295 139 I C -0.536 175.596 176.117 0.025 0.000 0.994 139 I CA -0.925 60.386 61.300 0.018 0.000 1.144 139 I CB 1.972 39.976 38.000 0.005 0.000 1.314 139 I HN -0.022 nan 8.210 nan 0.000 0.445 140 L N 6.071 127.293 121.223 -0.000 0.000 2.334 140 L HA 0.618 4.957 4.340 -0.000 0.000 0.273 140 L C -0.687 176.097 176.870 -0.143 0.000 1.013 140 L CA -1.117 53.704 54.840 -0.032 0.000 0.816 140 L CB 2.028 44.090 42.059 0.006 0.000 1.278 140 L HN 0.211 nan 8.230 nan 0.000 0.431 141 V N 1.999 121.818 119.914 -0.159 0.000 2.370 141 V HA 0.320 4.440 4.120 -0.000 0.000 0.279 141 V C 0.194 176.179 176.094 -0.181 0.000 1.029 141 V CA -0.870 61.264 62.300 -0.277 0.000 0.870 141 V CB 1.219 32.691 31.823 -0.585 0.000 0.984 141 V HN 0.664 nan 8.190 nan 0.000 0.451 142 K N 2.715 122.970 120.400 -0.241 0.000 2.107 142 K HA 0.290 4.610 4.320 -0.000 0.000 0.251 142 K C 1.135 177.763 176.600 0.047 0.000 1.012 142 K CA -0.641 55.554 56.287 -0.154 0.000 0.920 142 K CB 1.171 33.553 32.500 -0.196 0.000 1.033 142 K HN 0.521 nan 8.250 nan 0.000 0.478 143 K N 1.374 121.812 120.400 0.065 0.000 2.152 143 K HA -0.189 4.130 4.320 -0.000 0.000 0.206 143 K C 1.172 177.806 176.600 0.057 0.000 1.048 143 K CA 1.929 58.250 56.287 0.057 0.000 0.933 143 K CB -0.029 32.476 32.500 0.008 0.000 0.721 143 K HN 0.552 nan 8.250 nan 0.000 0.447 144 N N -0.452 118.256 118.700 0.012 0.000 2.449 144 N HA 0.004 4.744 4.740 -0.000 0.000 0.191 144 N C 0.815 176.299 175.510 -0.043 0.000 1.161 144 N CA 0.969 54.012 53.050 -0.012 0.000 0.863 144 N CB 0.300 38.776 38.487 -0.020 0.000 0.980 144 N HN 0.314 nan 8.380 nan 0.000 0.458 145 G N -0.768 107.992 108.800 -0.068 0.000 2.159 145 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.256 145 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.256 145 G C 0.130 174.922 174.900 -0.179 0.000 0.977 145 G CA 0.693 45.706 45.100 -0.146 0.000 0.652 145 G HN 0.848 nan 8.290 nan 0.000 0.531 146 T N -2.302 112.162 114.554 -0.150 0.000 2.952 146 T HA 0.692 5.042 4.350 -0.000 0.000 0.286 146 T C 0.433 175.030 174.700 -0.171 0.000 1.024 146 T CA -0.226 61.792 62.100 -0.137 0.000 1.029 146 T CB 2.409 71.224 68.868 -0.089 0.000 1.094 146 T HN 0.588 nan 8.240 nan 0.000 0.515 147 C N 1.310 120.530 119.300 -0.133 0.000 2.399 147 C HA 0.885 5.345 4.460 -0.000 0.000 0.348 147 C C 0.641 175.581 174.990 -0.083 0.000 1.183 147 C CA -0.782 58.159 59.018 -0.129 0.000 2.023 147 C CB 0.247 27.937 27.740 -0.085 0.000 2.361 147 C HN 1.260 nan 8.230 nan 0.000 0.521 148 C N 0.832 120.083 119.300 -0.082 0.000 2.698 148 C HA 0.756 5.216 4.460 -0.000 0.000 0.309 148 C C -0.736 174.275 174.990 0.036 0.000 1.186 148 C CA -0.854 58.161 59.018 -0.006 0.000 1.474 148 C CB -0.662 27.071 27.740 -0.012 0.000 2.020 148 C HN 0.819 nan 8.230 nan 0.000 0.474 149 I N 3.035 123.652 120.570 0.078 0.000 2.428 149 I HA 0.597 4.767 4.170 -0.000 0.000 0.289 149 I C 0.816 177.049 176.117 0.192 0.000 1.019 149 I CA 0.374 61.732 61.300 0.098 0.000 1.351 149 I CB 1.216 39.260 38.000 0.073 0.000 1.412 149 I HN 1.051 nan 8.210 nan 0.000 0.513 150 A N 3.744 126.699 122.820 0.225 0.000 2.548 150 A HA 0.580 4.900 4.320 -0.000 0.000 0.262 150 A C -0.333 177.460 177.584 0.349 0.000 1.271 150 A CA -0.412 51.817 52.037 0.319 0.000 0.839 150 A CB 0.734 19.895 19.000 0.269 0.000 1.381 150 A HN 0.703 nan 8.150 nan 0.000 0.468 151 D N -1.314 119.288 120.400 0.338 0.000 2.927 151 D HA -0.112 4.528 4.640 -0.000 0.000 0.236 151 D C -0.034 176.310 176.300 0.074 0.000 1.163 151 D CA 0.738 54.894 54.000 0.260 0.000 0.801 151 D CB -1.281 39.664 40.800 0.242 0.000 0.975 151 D HN 0.434 nan 8.370 nan 0.000 0.413 152 L N 0.016 121.233 121.223 -0.010 0.000 2.629 152 L HA 0.277 4.617 4.340 -0.000 0.000 0.230 152 L C 2.487 179.221 176.870 -0.226 0.000 1.151 152 L CA 0.341 54.983 54.840 -0.331 0.000 0.924 152 L CB 0.094 41.818 42.059 -0.558 0.000 1.137 152 L HN 0.365 nan 8.230 nan 0.000 0.457 153 G N 0.503 109.275 108.800 -0.046 0.000 2.470 153 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.220 153 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.220 153 G C 1.347 176.223 174.900 -0.041 0.000 1.121 153 G CA 0.448 45.549 45.100 0.002 0.000 0.766 153 G HN 0.367 nan 8.290 nan 0.000 0.553 154 L N 0.487 121.656 121.223 -0.090 0.000 2.667 154 L HA 0.405 4.745 4.340 -0.000 0.000 0.232 154 L C 1.564 178.341 176.870 -0.154 0.000 1.138 154 L CA -0.568 54.226 54.840 -0.077 0.000 0.921 154 L CB 0.161 42.210 42.059 -0.016 0.000 1.180 154 L HN 0.185 nan 8.230 nan 0.000 0.487 155 A N 0.933 123.622 122.820 -0.218 0.000 2.448 155 A HA 0.420 4.740 4.320 -0.000 0.000 0.239 155 A C 0.012 177.498 177.584 -0.164 0.000 1.080 155 A CA -0.069 51.842 52.037 -0.210 0.000 0.779 155 A CB 0.378 19.235 19.000 -0.238 0.000 1.026 155 A HN 0.092 nan 8.150 nan 0.000 0.499 156 V N -0.496 119.338 119.914 -0.133 0.000 2.735 156 V HA 0.771 4.891 4.120 -0.000 0.000 0.310 156 V C -0.351 175.781 176.094 0.062 0.000 1.061 156 V CA -1.080 61.167 62.300 -0.089 0.000 0.913 156 V CB 1.596 33.281 31.823 -0.230 0.000 1.005 156 V HN 0.896 nan 8.190 nan 0.000 0.428 157 R N 2.033 122.532 120.500 -0.001 0.000 2.460 157 R HA 0.503 4.843 4.340 -0.000 0.000 0.303 157 R C -0.652 175.548 176.300 -0.167 0.000 0.968 157 R CA -0.613 55.449 56.100 -0.063 0.000 0.889 157 R CB 1.688 31.931 30.300 -0.095 0.000 1.123 157 R HN 0.956 nan 8.270 nan 0.000 0.455 158 H N 1.256 119.958 119.070 -0.613 0.000 2.467 158 H HA 0.115 4.671 4.556 -0.000 0.000 0.331 158 H C -1.097 173.985 175.328 -0.411 0.000 1.120 158 H CA -0.534 55.040 56.048 -0.791 0.000 1.270 158 H CB 1.734 30.431 29.762 -1.775 0.000 1.466 158 H HN 0.540 nan 8.280 nan 0.000 0.504 159 D N 2.730 122.700 120.400 -0.718 0.000 2.472 159 D HA 0.055 4.694 4.640 -0.000 0.000 0.234 159 D C 1.096 176.920 176.300 -0.793 0.000 1.088 159 D CA -0.340 53.331 54.000 -0.549 0.000 0.882 159 D CB 0.921 41.550 40.800 -0.285 0.000 1.037 159 D HN 0.558 nan 8.370 nan 0.000 0.520 160 S N 2.629 117.910 115.700 -0.700 0.000 2.387 160 S HA -0.292 4.178 4.470 -0.000 0.000 0.230 160 S C 2.155 176.627 174.600 -0.213 0.000 1.035 160 S CA 0.901 58.844 58.200 -0.429 0.000 1.014 160 S CB -0.387 62.714 63.200 -0.166 0.000 0.836 160 S HN 0.472 nan 8.310 nan 0.000 0.466 161 A N 1.975 124.687 122.820 -0.179 0.000 1.908 161 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 161 A C 2.490 180.027 177.584 -0.078 0.000 1.181 161 A CA 2.235 54.212 52.037 -0.100 0.000 0.627 161 A CB -1.248 17.700 19.000 -0.086 0.000 0.818 161 A HN 0.848 nan 8.150 nan 0.000 0.445 162 T N -5.040 109.452 114.554 -0.103 0.000 3.044 162 T HA 0.291 4.640 4.350 -0.000 0.000 0.260 162 T C 0.301 174.990 174.700 -0.018 0.000 1.019 162 T CA 0.854 62.923 62.100 -0.051 0.000 0.921 162 T CB 0.113 68.954 68.868 -0.045 0.000 1.053 162 T HN 0.416 nan 8.240 nan 0.000 0.533 163 D N 1.920 122.286 120.400 -0.057 0.000 2.699 163 D HA -0.152 4.488 4.640 -0.000 0.000 0.239 163 D C 0.007 176.432 176.300 0.208 0.000 1.136 163 D CA 1.335 55.436 54.000 0.168 0.000 0.668 163 D CB -1.416 39.522 40.800 0.229 0.000 1.060 163 D HN 0.815 nan 8.370 nan 0.000 0.429 164 T N -2.098 112.499 114.554 0.073 0.000 2.916 164 T HA 0.770 5.120 4.350 -0.000 0.000 0.292 164 T C 0.529 175.302 174.700 0.121 0.000 1.064 164 T CA -1.067 61.101 62.100 0.113 0.000 1.011 164 T CB 1.600 70.492 68.868 0.040 0.000 1.152 164 T HN 0.176 nan 8.240 nan 0.000 0.510 165 I N 1.870 122.523 120.570 0.138 0.000 2.525 165 I HA 0.286 4.456 4.170 -0.000 0.000 0.301 165 I C 1.021 177.160 176.117 0.036 0.000 0.992 165 I CA -1.011 60.354 61.300 0.109 0.000 1.162 165 I CB 1.884 39.997 38.000 0.188 0.000 1.332 165 I HN 0.887 nan 8.210 nan 0.000 0.458 166 D N 4.715 125.113 120.400 -0.004 0.000 2.350 166 D HA -0.081 4.559 4.640 -0.000 0.000 0.216 166 D C 0.379 176.677 176.300 -0.004 0.000 0.968 166 D CA 0.960 54.949 54.000 -0.017 0.000 0.894 166 D CB 0.085 40.861 40.800 -0.040 0.000 0.909 166 D HN 0.539 nan 8.370 nan 0.000 0.520 167 I N -4.720 115.852 120.570 0.002 0.000 3.509 167 I HA 0.711 4.881 4.170 -0.000 0.000 0.311 167 I C -0.039 176.091 176.117 0.022 0.000 1.178 167 I CA -1.630 59.672 61.300 0.004 0.000 0.963 167 I CB 1.341 39.332 38.000 -0.015 0.000 1.352 167 I HN -0.153 nan 8.210 nan 0.000 0.482 175 T N 1.588 116.225 114.554 0.139 0.000 2.779 175 T HA 0.266 4.616 4.350 -0.000 0.000 0.296 175 T C 1.390 176.205 174.700 0.191 0.000 0.938 175 T CA -0.052 62.144 62.100 0.160 0.000 1.119 175 T CB 1.418 70.402 68.868 0.193 0.000 0.891 175 T HN 0.470 nan 8.240 nan 0.000 0.526 176 K N 2.503 122.979 120.400 0.127 0.000 2.059 176 K HA -0.163 4.156 4.320 -0.000 0.000 0.212 176 K C 2.306 178.959 176.600 0.089 0.000 1.050 176 K CA 1.391 57.731 56.287 0.088 0.000 0.927 176 K CB -0.109 32.416 32.500 0.041 0.000 0.714 176 K HN 0.412 nan 8.250 nan 0.000 0.447 177 R N -0.634 119.929 120.500 0.105 0.000 2.105 177 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 177 R C 1.293 177.587 176.300 -0.010 0.000 1.135 177 R CA 1.689 57.797 56.100 0.013 0.000 0.967 177 R CB -0.145 30.143 30.300 -0.020 0.000 0.861 177 R HN 0.329 nan 8.270 nan 0.000 0.442 178 Y N -0.410 119.987 120.300 0.161 0.000 2.457 178 Y HA 0.208 4.758 4.550 -0.000 0.000 0.263 178 Y C 0.508 176.589 175.900 0.301 0.000 1.164 178 Y CA -0.422 57.809 58.100 0.219 0.000 1.274 178 Y CB 0.260 38.813 38.460 0.154 0.000 1.097 178 Y HN -0.048 nan 8.280 nan 0.000 0.523 179 M N 0.960 120.746 119.600 0.309 0.000 2.248 179 M HA 0.167 4.646 4.480 -0.000 0.000 0.345 179 M C 0.681 177.034 176.300 0.089 0.000 1.243 179 M CA -0.121 55.295 55.300 0.193 0.000 1.090 179 M CB 0.472 33.123 32.600 0.085 0.000 1.683 179 M HN 0.227 nan 8.290 nan 0.000 0.450 180 A N 5.382 128.177 122.820 -0.041 0.000 2.406 180 A HA 0.269 4.589 4.320 -0.000 0.000 0.243 180 A C -1.770 175.542 177.584 -0.452 0.000 1.082 180 A CA -1.274 50.445 52.037 -0.531 0.000 0.786 180 A CB -0.360 18.482 19.000 -0.263 0.000 1.029 180 A HN 0.617 nan 8.150 nan 0.000 0.495 181 P HA -0.242 nan 4.420 nan 0.000 0.215 181 P C 1.337 178.521 177.300 -0.194 0.000 1.163 181 P CA 1.872 64.782 63.100 -0.317 0.000 0.894 181 P CB 0.032 31.570 31.700 -0.269 0.000 0.791 182 E N -0.370 119.726 120.200 -0.174 0.000 2.265 182 E HA -0.103 4.246 4.350 -0.000 0.000 0.196 182 E C 1.788 178.325 176.600 -0.104 0.000 0.996 182 E CA 1.225 57.552 56.400 -0.121 0.000 0.832 182 E CB -1.232 28.398 29.700 -0.117 0.000 0.756 182 E HN 0.130 nan 8.360 nan 0.000 0.491 183 V N 1.491 121.342 119.914 -0.105 0.000 2.446 183 V HA -0.139 3.981 4.120 -0.000 0.000 0.244 183 V C 2.590 178.656 176.094 -0.048 0.000 1.039 183 V CA 0.956 63.224 62.300 -0.054 0.000 1.045 183 V CB -0.423 31.392 31.823 -0.013 0.000 0.681 183 V HN 0.158 nan 8.190 nan 0.000 0.459 184 L N 1.195 122.372 121.223 -0.077 0.000 2.083 184 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 184 L C 1.978 178.810 176.870 -0.063 0.000 1.083 184 L CA 1.896 56.693 54.840 -0.072 0.000 0.752 184 L CB -0.610 41.384 42.059 -0.109 0.000 0.899 184 L HN 0.575 nan 8.230 nan 0.000 0.433 185 D N -2.600 117.758 120.400 -0.070 0.000 2.340 185 D HA -0.027 4.613 4.640 -0.000 0.000 0.217 185 D C 0.187 176.461 176.300 -0.045 0.000 1.081 185 D CA -0.103 53.863 54.000 -0.057 0.000 0.842 185 D CB -0.150 40.613 40.800 -0.062 0.000 0.934 185 D HN 0.132 nan 8.370 nan 0.000 0.511 186 D N -0.856 119.519 120.400 -0.041 0.000 2.983 186 D HA -0.212 4.428 4.640 -0.000 0.000 0.225 186 D C 0.885 177.162 176.300 -0.037 0.000 1.174 186 D CA 1.298 55.280 54.000 -0.030 0.000 0.831 186 D CB -1.410 39.380 40.800 -0.017 0.000 1.104 186 D HN 0.413 nan 8.370 nan 0.000 0.421 187 S N -0.988 114.681 115.700 -0.051 0.000 2.528 187 S HA 0.047 4.517 4.470 -0.000 0.000 0.219 187 S C 0.953 175.514 174.600 -0.064 0.000 0.985 187 S CA -0.495 57.674 58.200 -0.051 0.000 0.914 187 S CB 0.292 63.461 63.200 -0.052 0.000 0.776 187 S HN 0.526 nan 8.310 nan 0.000 0.526 188 I N 2.973 123.492 120.570 -0.084 0.000 2.710 188 I HA 0.086 4.256 4.170 -0.000 0.000 0.286 188 I C -0.181 175.862 176.117 -0.124 0.000 1.181 188 I CA -0.156 61.068 61.300 -0.127 0.000 1.430 188 I CB 0.426 38.318 38.000 -0.181 0.000 1.367 188 I HN 0.130 nan 8.210 nan 0.000 0.577 189 N N 8.138 126.760 118.700 -0.130 0.000 2.469 189 N HA 0.183 4.923 4.740 -0.000 0.000 0.239 189 N C 0.384 175.802 175.510 -0.153 0.000 1.053 189 N CA -0.204 52.794 53.050 -0.087 0.000 0.937 189 N CB 0.771 39.238 38.487 -0.034 0.000 1.163 189 N HN 0.631 nan 8.380 nan 0.000 0.509 190 M N 1.937 121.469 119.600 -0.114 0.000 2.686 190 M HA -0.030 4.450 4.480 -0.000 0.000 0.246 190 M C 0.909 177.296 176.300 0.146 0.000 1.096 190 M CA 0.780 56.036 55.300 -0.073 0.000 1.076 190 M CB 0.052 32.746 32.600 0.156 0.000 1.504 190 M HN 0.363 nan 8.290 nan 0.000 0.524 191 K N -0.764 119.699 120.400 0.105 0.000 2.393 191 K HA 0.040 4.360 4.320 -0.000 0.000 0.193 191 K C 0.436 177.165 176.600 0.214 0.000 1.026 191 K CA 0.267 56.650 56.287 0.160 0.000 1.064 191 K CB 0.158 32.718 32.500 0.099 0.000 0.833 191 K HN 0.394 nan 8.250 nan 0.000 0.521 192 H N 0.218 119.296 119.070 0.012 0.000 2.685 192 H HA 0.033 4.589 4.556 -0.000 0.000 0.286 192 H C 0.459 175.784 175.328 -0.004 0.000 1.102 192 H CA -0.554 55.492 56.048 -0.003 0.000 1.254 192 H CB 0.438 30.152 29.762 -0.079 0.000 1.397 192 H HN 0.023 nan 8.280 nan 0.000 0.473 193 F N 4.112 124.020 119.950 -0.070 0.000 2.120 193 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 193 F C 2.107 177.704 175.800 -0.339 0.000 1.095 193 F CA 1.823 59.744 58.000 -0.131 0.000 1.249 193 F CB 0.111 38.829 39.000 -0.469 0.000 0.995 193 F HN 0.549 nan 8.300 nan 0.000 0.480 194 E N 0.106 119.890 120.200 -0.694 0.000 2.171 194 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 194 E C 2.206 178.407 176.600 -0.666 0.000 0.997 194 E CA 1.568 57.528 56.400 -0.734 0.000 0.810 194 E CB -0.470 28.774 29.700 -0.760 0.000 0.738 194 E HN 0.389 nan 8.360 nan 0.000 0.467 195 S N -0.612 114.665 115.700 -0.705 0.000 2.402 195 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 195 S C 1.441 175.747 174.600 -0.490 0.000 1.021 195 S CA 0.849 58.748 58.200 -0.502 0.000 0.974 195 S CB -0.330 62.585 63.200 -0.475 0.000 0.800 195 S HN 0.286 nan 8.310 nan 0.000 0.484 196 F N 1.807 121.501 119.950 -0.427 0.000 2.206 196 F HA 0.050 4.577 4.527 -0.000 0.000 0.298 196 F C 2.192 177.730 175.800 -0.437 0.000 1.090 196 F CA 0.735 58.503 58.000 -0.387 0.000 1.323 196 F CB -0.408 38.324 39.000 -0.447 0.000 1.028 196 F HN 0.068 nan 8.300 nan 0.000 0.492 197 K N 0.080 120.162 120.400 -0.531 0.000 2.026 197 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 197 K C 2.163 178.622 176.600 -0.236 0.000 1.048 197 K CA 1.482 57.376 56.287 -0.655 0.000 0.929 197 K CB -0.210 31.794 32.500 -0.826 0.000 0.713 197 K HN 0.149 nan 8.250 nan 0.000 0.439 198 R N 0.321 120.704 120.500 -0.195 0.000 2.096 198 R HA -0.106 4.233 4.340 -0.000 0.000 0.235 198 R C 2.345 178.663 176.300 0.031 0.000 1.127 198 R CA 1.318 57.384 56.100 -0.057 0.000 0.968 198 R CB -0.372 29.880 30.300 -0.079 0.000 0.861 198 R HN 0.198 nan 8.270 nan 0.000 0.440 199 A N 1.260 124.083 122.820 0.005 0.000 1.972 199 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 199 A C 1.453 179.152 177.584 0.192 0.000 1.169 199 A CA 1.646 53.738 52.037 0.092 0.000 0.635 199 A CB -0.278 18.759 19.000 0.061 0.000 0.810 199 A HN 0.149 nan 8.150 nan 0.000 0.446 200 D N 0.074 120.571 120.400 0.162 0.000 2.144 200 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 200 D C 1.867 178.258 176.300 0.152 0.000 0.978 200 D CA 0.826 54.940 54.000 0.190 0.000 0.833 200 D CB -0.209 40.767 40.800 0.293 0.000 0.961 200 D HN 0.333 nan 8.370 nan 0.000 0.470 201 I N 0.445 121.107 120.570 0.153 0.000 2.226 201 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 201 I C 2.323 178.494 176.117 0.090 0.000 1.100 201 I CA 0.956 62.301 61.300 0.075 0.000 1.374 201 I CB -1.138 36.909 38.000 0.077 0.000 1.057 201 I HN 0.089 nan 8.210 nan 0.000 0.413 202 Y N 2.183 122.540 120.300 0.095 0.000 2.128 202 Y HA -0.239 4.310 4.550 -0.000 0.000 0.284 202 Y C 2.592 178.639 175.900 0.245 0.000 1.154 202 Y CA 2.027 60.247 58.100 0.200 0.000 1.149 202 Y CB -0.333 38.235 38.460 0.180 0.000 0.976 202 Y HN 0.101 nan 8.280 nan 0.000 0.505 203 A N 0.541 123.476 122.820 0.192 0.000 1.902 203 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 203 A C 2.467 180.104 177.584 0.088 0.000 1.181 203 A CA 1.814 53.953 52.037 0.170 0.000 0.623 203 A CB -0.937 18.205 19.000 0.237 0.000 0.818 203 A HN 0.678 nan 8.150 nan 0.000 0.443 204 M N -0.172 119.409 119.600 -0.032 0.000 2.213 204 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 204 M C 1.989 178.103 176.300 -0.311 0.000 1.062 204 M CA 1.642 56.827 55.300 -0.191 0.000 1.105 204 M CB -0.355 32.038 32.600 -0.345 0.000 1.385 204 M HN 0.427 nan 8.290 nan 0.000 0.417 205 G N 0.679 109.347 108.800 -0.220 0.000 2.440 205 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 205 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 205 G C 1.379 176.473 174.900 0.323 0.000 1.154 205 G CA 0.893 45.892 45.100 -0.169 0.000 0.767 205 G HN 0.469 nan 8.290 nan 0.000 0.552 206 L N 0.206 121.657 121.223 0.380 0.000 2.046 206 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 206 L C 2.999 180.158 176.870 0.483 0.000 1.077 206 L CA 0.495 55.539 54.840 0.339 0.000 0.747 206 L CB -0.633 41.432 42.059 0.010 0.000 0.896 206 L HN 0.088 nan 8.230 nan 0.000 0.432 207 V N -0.499 119.672 119.914 0.428 0.000 2.343 207 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 207 V C 2.399 178.800 176.094 0.510 0.000 1.051 207 V CA 1.754 64.322 62.300 0.448 0.000 1.036 207 V CB -0.640 31.373 31.823 0.317 0.000 0.654 207 V HN 0.208 nan 8.190 nan 0.000 0.451 208 F N -0.909 119.157 119.950 0.194 0.000 2.161 208 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 208 F C 2.171 178.064 175.800 0.154 0.000 1.089 208 F CA 1.117 59.178 58.000 0.102 0.000 1.282 208 F CB -1.079 37.932 39.000 0.018 0.000 1.010 208 F HN 0.319 nan 8.300 nan 0.000 0.485 209 W N 1.480 122.985 121.300 0.343 0.000 2.363 209 W HA -0.165 4.495 4.660 -0.000 0.000 0.296 209 W C 2.213 178.893 176.519 0.268 0.000 1.212 209 W CA 1.976 59.538 57.345 0.363 0.000 1.260 209 W CB -0.362 29.390 29.460 0.486 0.000 1.131 209 W HN 0.086 nan 8.180 nan 0.000 0.530 210 E N 0.077 120.500 120.200 0.372 0.000 2.077 210 E HA -0.237 4.112 4.350 -0.000 0.000 0.193 210 E C 2.109 178.724 176.600 0.026 0.000 0.989 210 E CA 1.821 58.300 56.400 0.131 0.000 0.800 210 E CB -0.450 29.475 29.700 0.375 0.000 0.746 210 E HN 0.374 nan 8.360 nan 0.000 0.452 211 I N 1.190 121.798 120.570 0.062 0.000 2.163 211 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 211 I C 2.623 178.635 176.117 -0.175 0.000 1.081 211 I CA 0.925 62.206 61.300 -0.032 0.000 1.353 211 I CB -0.404 37.551 38.000 -0.074 0.000 1.054 211 I HN 0.066 nan 8.210 nan 0.000 0.407 212 A N 0.979 123.609 122.820 -0.316 0.000 1.948 212 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 212 A C 2.371 179.685 177.584 -0.451 0.000 1.177 212 A CA 1.736 53.396 52.037 -0.628 0.000 0.636 212 A CB -0.705 17.559 19.000 -1.226 0.000 0.815 212 A HN 0.351 nan 8.150 nan 0.000 0.449 213 R N -1.095 119.292 120.500 -0.188 0.000 2.127 213 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 213 R C 1.628 177.928 176.300 -0.000 0.000 1.134 213 R CA 1.176 57.288 56.100 0.019 0.000 0.975 213 R CB -0.174 29.959 30.300 -0.277 0.000 0.865 213 R HN 0.299 nan 8.270 nan 0.000 0.447 214 R N -0.038 120.422 120.500 -0.066 0.000 2.310 214 R HA 0.055 4.395 4.340 -0.000 0.000 0.202 214 R C 0.315 176.551 176.300 -0.107 0.000 0.933 214 R CA -0.010 56.053 56.100 -0.061 0.000 1.054 214 R CB -0.758 29.515 30.300 -0.046 0.000 0.985 214 R HN 0.115 nan 8.270 nan 0.000 0.489 215 C N 2.388 121.620 119.300 -0.114 0.000 2.520 215 C HA 0.273 4.733 4.460 -0.000 0.000 0.369 215 C C 0.820 175.779 174.990 -0.051 0.000 1.244 215 C CA -0.303 58.638 59.018 -0.128 0.000 1.677 215 C CB -1.029 26.586 27.740 -0.208 0.000 2.324 215 C HN 0.302 nan 8.230 nan 0.000 0.557 216 S N 5.837 121.492 115.700 -0.074 0.000 2.452 216 S HA 0.646 5.115 4.470 -0.000 0.000 0.284 216 S C -0.499 174.108 174.600 0.012 0.000 1.171 216 S CA -0.453 57.750 58.200 0.005 0.000 1.064 216 S CB 0.066 63.195 63.200 -0.119 0.000 0.967 216 S HN 0.711 nan 8.310 nan 0.000 0.484 217 I N 4.220 124.820 120.570 0.050 0.000 2.411 217 I HA 0.407 4.577 4.170 -0.000 0.000 0.284 217 I C 0.947 177.087 176.117 0.039 0.000 1.012 217 I CA -0.557 60.758 61.300 0.026 0.000 1.119 217 I CB 1.435 39.446 38.000 0.018 0.000 1.261 217 I HN 0.902 nan 8.210 nan 0.000 0.448 218 G N 4.186 113.003 108.800 0.028 0.000 2.221 218 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.265 218 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.265 218 G C 0.964 175.889 174.900 0.042 0.000 1.041 218 G CA 0.404 45.520 45.100 0.026 0.000 0.807 218 G HN 1.465 nan 8.290 nan 0.000 0.502 219 G N -1.755 107.087 108.800 0.070 0.000 2.168 219 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.263 219 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.263 219 G C 0.301 175.279 174.900 0.131 0.000 0.977 219 G CA 0.647 45.814 45.100 0.110 0.000 0.659 219 G HN 1.272 nan 8.290 nan 0.000 0.533 220 I N 2.299 122.938 120.570 0.115 0.000 2.377 220 I HA 0.583 4.753 4.170 -0.000 0.000 0.293 220 I C 0.573 176.765 176.117 0.125 0.000 0.987 220 I CA -0.601 60.715 61.300 0.027 0.000 1.185 220 I CB 0.831 38.840 38.000 0.016 0.000 1.341 220 I HN 0.491 nan 8.210 nan 0.000 0.455 221 H N 3.205 122.280 119.070 0.008 0.000 2.935 221 H HA 0.482 5.037 4.556 -0.000 0.000 0.297 221 H C -1.452 173.874 175.328 -0.003 0.000 1.423 221 H CA -0.849 55.209 56.048 0.015 0.000 1.161 221 H CB 1.019 30.776 29.762 -0.008 0.000 1.841 221 H HN 0.293 nan 8.280 nan 0.000 0.506 222 E N 0.847 121.103 120.200 0.093 0.000 2.283 222 E HA 0.222 4.572 4.350 -0.000 0.000 0.267 222 E C -0.468 176.137 176.600 0.007 0.000 1.045 222 E CA -0.529 55.857 56.400 -0.022 0.000 0.884 222 E CB 0.716 30.377 29.700 -0.065 0.000 1.106 222 E HN 0.359 nan 8.360 nan 0.000 0.408 223 D N 0.568 120.926 120.400 -0.070 0.000 2.357 223 D HA -0.025 4.615 4.640 -0.000 0.000 0.242 223 D C -0.315 175.907 176.300 -0.129 0.000 1.153 223 D CA -0.095 53.876 54.000 -0.048 0.000 0.918 223 D CB 0.282 41.035 40.800 -0.077 0.000 1.181 223 D HN 0.359 nan 8.370 nan 0.000 0.435 224 Y N 0.969 121.187 120.300 -0.137 0.000 2.497 224 Y HA 0.080 4.630 4.550 -0.000 0.000 0.334 224 Y C -0.200 175.584 175.900 -0.194 0.000 1.199 224 Y CA 0.646 58.643 58.100 -0.171 0.000 1.425 224 Y CB 0.451 38.796 38.460 -0.191 0.000 1.291 224 Y HN 0.103 nan 8.280 nan 0.000 0.562 225 Q N 5.356 124.298 119.800 -1.430 0.000 2.435 225 Q HA 0.365 4.704 4.340 -0.000 0.000 0.282 225 Q C -1.398 174.225 176.000 -0.627 0.000 1.020 225 Q CA -0.868 54.403 55.803 -0.887 0.000 0.820 225 Q CB 2.430 30.614 28.738 -0.922 0.000 1.436 225 Q HN 0.823 nan 8.270 nan 0.000 0.395 226 L N 3.191 124.406 121.223 -0.013 0.000 2.418 226 L HA 0.386 4.726 4.340 -0.000 0.000 0.265 226 L C -1.903 175.153 176.870 0.310 0.000 1.143 226 L CA -1.647 53.360 54.840 0.278 0.000 0.809 226 L CB 0.698 42.971 42.059 0.358 0.000 1.124 226 L HN 0.283 nan 8.230 nan 0.000 0.456 227 P HA -0.067 nan 4.420 nan 0.000 0.268 227 P C -0.948 176.162 177.300 -0.317 0.000 1.204 227 P CA 0.281 63.117 63.100 -0.439 0.000 0.768 227 P CB 0.275 31.587 31.700 -0.647 0.000 0.842 228 Y N 0.159 120.246 120.300 -0.355 0.000 4.569 228 Y HA -0.279 4.271 4.550 -0.000 0.000 0.237 228 Y C 1.541 177.327 175.900 -0.190 0.000 1.090 228 Y CA 0.941 58.856 58.100 -0.308 0.000 2.052 228 Y CB -3.505 34.784 38.460 -0.286 0.000 1.621 228 Y HN 0.489 nan 8.280 nan 0.000 0.682 229 Y N 0.459 120.765 120.300 0.009 0.000 2.298 229 Y HA -0.121 4.429 4.550 -0.000 0.000 0.287 229 Y C 1.568 177.495 175.900 0.044 0.000 1.164 229 Y CA 1.600 59.734 58.100 0.056 0.000 1.229 229 Y CB -0.225 38.285 38.460 0.084 0.000 0.977 229 Y HN 0.324 nan 8.280 nan 0.000 0.538 230 D N -0.568 119.374 120.400 -0.763 0.000 2.501 230 D HA 0.123 4.762 4.640 -0.000 0.000 0.226 230 D C 0.762 176.900 176.300 -0.271 0.000 1.198 230 D CA -0.009 53.695 54.000 -0.494 0.000 0.830 230 D CB -0.364 40.019 40.800 -0.694 0.000 1.014 230 D HN 0.553 nan 8.370 nan 0.000 0.496 231 L N -0.410 120.700 121.223 -0.187 0.000 2.902 231 L HA 0.245 4.585 4.340 -0.000 0.000 0.254 231 L C 0.153 176.968 176.870 -0.093 0.000 1.115 231 L CA -0.098 54.669 54.840 -0.122 0.000 0.947 231 L CB 1.184 43.186 42.059 -0.094 0.000 1.369 231 L HN 0.016 nan 8.230 nan 0.000 0.538 232 V N -4.620 115.254 119.914 -0.067 0.000 3.114 232 V HA 0.671 4.791 4.120 -0.000 0.000 0.308 232 V C -2.725 173.361 176.094 -0.013 0.000 1.168 232 V CA -2.064 60.204 62.300 -0.054 0.000 1.015 232 V CB 1.250 33.025 31.823 -0.081 0.000 1.050 232 V HN -0.162 nan 8.190 nan 0.000 0.433 233 P HA 0.317 nan 4.420 nan 0.000 0.271 233 P C 0.940 178.261 177.300 0.035 0.000 1.244 233 P CA 0.033 63.141 63.100 0.013 0.000 0.793 233 P CB 0.522 32.224 31.700 0.004 0.000 0.984 234 S N -0.868 114.862 115.700 0.051 0.000 2.382 234 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 234 S C 0.824 175.459 174.600 0.058 0.000 1.027 234 S CA 1.568 59.811 58.200 0.071 0.000 0.991 234 S CB -0.495 62.749 63.200 0.074 0.000 0.823 234 S HN 0.611 nan 8.310 nan 0.000 0.469 235 D N 1.553 121.975 120.400 0.036 0.000 2.634 235 D HA 0.265 4.905 4.640 -0.000 0.000 0.318 235 D C -2.524 173.786 176.300 0.016 0.000 1.226 235 D CA -2.212 51.805 54.000 0.028 0.000 0.899 235 D CB 0.549 41.360 40.800 0.018 0.000 1.025 235 D HN 0.125 nan 8.370 nan 0.000 0.501 236 P HA 0.082 nan 4.420 nan 0.000 0.267 236 P C -0.042 177.252 177.300 -0.010 0.000 1.200 236 P CA -0.208 62.887 63.100 -0.008 0.000 0.772 236 P CB 1.089 32.774 31.700 -0.026 0.000 0.855 237 S N 0.784 116.472 115.700 -0.020 0.000 2.707 237 S HA 0.218 4.688 4.470 -0.000 0.000 0.276 237 S C 1.412 175.995 174.600 -0.029 0.000 1.179 237 S CA -0.766 57.424 58.200 -0.017 0.000 0.992 237 S CB 0.506 63.696 63.200 -0.017 0.000 1.030 237 S HN 0.193 nan 8.310 nan 0.000 0.554 238 V N 0.839 120.741 119.914 -0.021 0.000 2.332 238 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 238 V C 2.810 178.874 176.094 -0.050 0.000 1.055 238 V CA 2.456 64.738 62.300 -0.030 0.000 1.038 238 V CB -1.254 30.560 31.823 -0.016 0.000 0.651 238 V HN 0.972 nan 8.190 nan 0.000 0.450 239 E N 0.422 120.597 120.200 -0.042 0.000 2.077 239 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 239 E C 2.182 178.742 176.600 -0.067 0.000 0.989 239 E CA 1.597 57.967 56.400 -0.050 0.000 0.800 239 E CB -0.196 29.482 29.700 -0.037 0.000 0.746 239 E HN 0.692 nan 8.360 nan 0.000 0.452 240 E N -0.622 119.538 120.200 -0.066 0.000 2.077 240 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 240 E C 1.990 178.514 176.600 -0.126 0.000 0.989 240 E CA 1.123 57.474 56.400 -0.082 0.000 0.800 240 E CB -0.111 29.549 29.700 -0.067 0.000 0.746 240 E HN 0.302 nan 8.360 nan 0.000 0.452 241 M N 0.276 119.794 119.600 -0.137 0.000 2.099 241 M HA -0.097 4.383 4.480 -0.000 0.000 0.262 241 M C 2.313 178.485 176.300 -0.214 0.000 1.067 241 M CA 1.311 56.484 55.300 -0.212 0.000 1.124 241 M CB -0.846 31.646 32.600 -0.181 0.000 1.353 241 M HN 0.033 nan 8.290 nan 0.000 0.410 242 R N 0.779 121.191 120.500 -0.147 0.000 2.091 242 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 242 R C 2.081 178.305 176.300 -0.127 0.000 1.136 242 R CA 1.622 57.644 56.100 -0.130 0.000 0.959 242 R CB -0.000 30.245 30.300 -0.092 0.000 0.856 242 R HN 0.331 nan 8.270 nan 0.000 0.437 243 K N -0.464 119.866 120.400 -0.115 0.000 2.097 243 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 243 K C 1.974 178.502 176.600 -0.120 0.000 1.049 243 K CA 1.454 57.680 56.287 -0.101 0.000 0.933 243 K CB 0.090 32.539 32.500 -0.085 0.000 0.717 243 K HN 0.064 nan 8.250 nan 0.000 0.442 244 V N 0.390 120.204 119.914 -0.167 0.000 2.331 244 V HA -0.154 3.966 4.120 -0.000 0.000 0.242 244 V C 2.151 178.120 176.094 -0.209 0.000 1.034 244 V CA 1.217 63.400 62.300 -0.195 0.000 1.027 244 V CB -0.028 31.630 31.823 -0.275 0.000 0.667 244 V HN 0.035 nan 8.190 nan 0.000 0.457 245 V N -1.022 118.725 119.914 -0.277 0.000 2.379 245 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 245 V C 2.383 178.392 176.094 -0.141 0.000 1.044 245 V CA 2.100 64.260 62.300 -0.234 0.000 1.036 245 V CB -0.430 31.212 31.823 -0.302 0.000 0.664 245 V HN 0.613 nan 8.190 nan 0.000 0.453 246 C N -0.654 118.565 119.300 -0.134 0.000 2.538 246 C HA 0.041 4.501 4.460 -0.000 0.000 0.281 246 C C 2.633 177.580 174.990 -0.071 0.000 1.320 246 C CA 0.201 59.161 59.018 -0.096 0.000 1.714 246 C CB -0.478 27.204 27.740 -0.096 0.000 2.095 246 C HN 0.583 nan 8.230 nan 0.000 0.497 247 E N 0.489 120.644 120.200 -0.074 0.000 2.030 247 E HA -0.186 4.164 4.350 -0.000 0.000 0.189 247 E C 2.049 178.619 176.600 -0.050 0.000 0.974 247 E CA 0.659 57.025 56.400 -0.057 0.000 0.807 247 E CB -0.311 29.355 29.700 -0.057 0.000 0.771 247 E HN 0.574 nan 8.360 nan 0.000 0.451 248 Q N 0.868 120.631 119.800 -0.061 0.000 2.378 248 Q HA -0.076 4.264 4.340 -0.000 0.000 0.205 248 Q C -0.249 175.726 176.000 -0.041 0.000 0.954 248 Q CA 0.519 56.291 55.803 -0.051 0.000 0.901 248 Q CB 0.146 28.847 28.738 -0.062 0.000 0.981 248 Q HN 0.048 nan 8.270 nan 0.000 0.483 249 K N 0.218 120.590 120.400 -0.048 0.000 3.096 249 K HA -0.181 4.139 4.320 -0.000 0.000 0.266 249 K C -0.867 175.724 176.600 -0.015 0.000 1.043 249 K CA 0.212 56.483 56.287 -0.026 0.000 0.758 249 K CB -1.914 30.584 32.500 -0.002 0.000 1.260 249 K HN 0.291 nan 8.250 nan 0.000 0.481 250 L N 0.608 121.810 121.223 -0.034 0.000 2.399 250 L HA 0.472 4.812 4.340 -0.000 0.000 0.265 250 L C 0.861 177.739 176.870 0.012 0.000 1.089 250 L CA -0.861 53.967 54.840 -0.021 0.000 0.802 250 L CB 0.917 42.956 42.059 -0.033 0.000 1.180 250 L HN 0.091 nan 8.230 nan 0.000 0.454 251 R N 0.810 121.256 120.500 -0.089 0.000 2.855 251 R HA 0.496 4.836 4.340 -0.000 0.000 0.266 251 R C -2.593 173.305 176.300 -0.670 0.000 1.034 251 R CA -2.307 53.559 56.100 -0.389 0.000 0.944 251 R CB 0.866 30.929 30.300 -0.394 0.000 1.219 251 R HN 0.259 nan 8.270 nan 0.000 0.474 252 P HA -0.018 nan 4.420 nan 0.000 0.265 252 P C -0.532 176.449 177.300 -0.532 0.000 1.187 252 P CA 0.035 62.331 63.100 -1.340 0.000 0.766 252 P CB 0.334 30.603 31.700 -2.385 0.000 0.820 253 N N 3.527 122.100 118.700 -0.211 0.000 2.513 253 N HA 0.050 4.790 4.740 -0.000 0.000 0.268 253 N C -0.523 175.096 175.510 0.182 0.000 1.180 253 N CA 0.026 53.094 53.050 0.030 0.000 0.948 253 N CB 0.531 39.040 38.487 0.036 0.000 1.083 253 N HN 0.144 nan 8.380 nan 0.000 0.455 254 I N 1.872 122.475 120.570 0.054 0.000 2.291 254 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 254 I C -2.021 173.877 176.117 -0.365 0.000 1.050 254 I CA -2.325 58.904 61.300 -0.117 0.000 1.245 254 I CB -0.168 37.890 38.000 0.097 0.000 1.405 254 I HN 0.274 nan 8.210 nan 0.000 0.478 255 P HA 0.053 nan 4.420 nan 0.000 0.265 255 P C 0.889 177.944 177.300 -0.409 0.000 1.187 255 P CA 0.176 62.884 63.100 -0.654 0.000 0.766 255 P CB 0.720 31.826 31.700 -0.989 0.000 0.820 256 N N 2.572 121.158 118.700 -0.191 0.000 2.381 256 N HA -0.163 4.577 4.740 -0.000 0.000 0.182 256 N C 1.649 177.151 175.510 -0.013 0.000 1.025 256 N CA 0.953 53.962 53.050 -0.068 0.000 0.888 256 N CB -0.187 38.276 38.487 -0.040 0.000 0.965 256 N HN 0.261 nan 8.380 nan 0.000 0.438 257 R N -0.829 119.650 120.500 -0.035 0.000 2.127 257 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 257 R C 0.857 177.313 176.300 0.261 0.000 1.134 257 R CA 1.349 57.501 56.100 0.088 0.000 0.975 257 R CB -0.299 30.060 30.300 0.099 0.000 0.865 257 R HN 0.338 nan 8.270 nan 0.000 0.447 258 W N 0.751 122.053 121.300 0.004 0.000 2.721 258 W HA -0.035 4.625 4.660 -0.000 0.000 0.245 258 W C 1.508 178.030 176.519 0.004 0.000 1.276 258 W CA 0.113 57.459 57.345 0.001 0.000 1.342 258 W CB -0.279 29.186 29.460 0.010 0.000 1.135 258 W HN 0.189 nan 8.180 nan 0.000 0.654 259 Q N -0.389 119.537 119.800 0.209 0.000 2.425 259 Q HA -0.020 4.320 4.340 -0.000 0.000 0.204 259 Q C 2.042 178.094 176.000 0.087 0.000 0.933 259 Q CA 1.212 57.090 55.803 0.125 0.000 0.939 259 Q CB -0.434 28.356 28.738 0.087 0.000 1.044 259 Q HN 0.393 nan 8.270 nan 0.000 0.513 260 S N -1.592 114.164 115.700 0.093 0.000 2.470 260 S HA 0.022 4.492 4.470 -0.000 0.000 0.225 260 S C 1.023 175.649 174.600 0.043 0.000 1.006 260 S CA -0.380 57.857 58.200 0.060 0.000 0.934 260 S CB 0.050 63.285 63.200 0.059 0.000 0.778 260 S HN 0.295 nan 8.310 nan 0.000 0.517 261 C N 1.865 121.192 119.300 0.045 0.000 2.379 261 C HA 0.627 5.087 4.460 -0.000 0.000 0.323 261 C C 1.609 176.598 174.990 -0.002 0.000 1.262 261 C CA -0.568 58.455 59.018 0.009 0.000 1.581 261 C CB 1.405 29.137 27.740 -0.014 0.000 2.221 261 C HN 0.603 nan 8.230 nan 0.000 0.497 262 E N 3.630 123.823 120.200 -0.011 0.000 2.070 262 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 262 E C 1.908 178.486 176.600 -0.037 0.000 1.004 262 E CA 2.479 58.870 56.400 -0.015 0.000 0.805 262 E CB -0.091 29.599 29.700 -0.017 0.000 0.744 262 E HN 0.841 nan 8.360 nan 0.000 0.451 263 A N 0.473 123.256 122.820 -0.061 0.000 1.883 263 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 263 A C 2.395 179.899 177.584 -0.134 0.000 1.186 263 A CA 1.657 53.635 52.037 -0.098 0.000 0.624 263 A CB -0.860 18.070 19.000 -0.117 0.000 0.822 263 A HN 0.358 nan 8.150 nan 0.000 0.444 264 L N -1.177 119.958 121.223 -0.147 0.000 2.131 264 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 264 L C 2.858 179.684 176.870 -0.074 0.000 1.092 264 L CA 1.152 55.862 54.840 -0.217 0.000 0.759 264 L CB -0.454 41.469 42.059 -0.226 0.000 0.903 264 L HN 0.366 nan 8.230 nan 0.000 0.435 265 R N -0.569 119.928 120.500 -0.005 0.000 2.092 265 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 265 R C 2.233 178.540 176.300 0.012 0.000 1.119 265 R CA 1.194 57.317 56.100 0.039 0.000 0.970 265 R CB -0.393 29.929 30.300 0.037 0.000 0.864 265 R HN 0.215 nan 8.270 nan 0.000 0.440 266 V N 1.041 120.941 119.914 -0.023 0.000 2.358 266 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 266 V C 2.456 178.527 176.094 -0.038 0.000 1.047 266 V CA 1.434 63.718 62.300 -0.027 0.000 1.035 266 V CB -0.328 31.470 31.823 -0.041 0.000 0.658 266 V HN 0.265 nan 8.190 nan 0.000 0.452 267 M N -0.004 119.544 119.600 -0.086 0.000 2.086 267 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 267 M C 2.464 178.743 176.300 -0.036 0.000 1.067 267 M CA 2.293 57.530 55.300 -0.104 0.000 1.116 267 M CB -1.399 31.045 32.600 -0.260 0.000 1.348 267 M HN 0.409 nan 8.290 nan 0.000 0.407 268 A N 0.042 122.867 122.820 0.009 0.000 1.908 268 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 268 A C 2.301 179.887 177.584 0.003 0.000 1.181 268 A CA 2.166 54.274 52.037 0.118 0.000 0.627 268 A CB -0.711 18.454 19.000 0.276 0.000 0.818 268 A HN 0.513 nan 8.150 nan 0.000 0.445 269 K N -0.310 120.089 120.400 -0.001 0.000 2.057 269 K HA -0.105 4.214 4.320 -0.000 0.000 0.207 269 K C 1.816 178.360 176.600 -0.094 0.000 1.049 269 K CA 1.641 57.911 56.287 -0.029 0.000 0.931 269 K CB -0.337 32.164 32.500 0.001 0.000 0.714 269 K HN 0.512 nan 8.250 nan 0.000 0.440 270 I N 0.899 121.425 120.570 -0.074 0.000 2.163 270 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 270 I C 2.432 178.374 176.117 -0.292 0.000 1.085 270 I CA 1.431 62.673 61.300 -0.097 0.000 1.347 270 I CB -0.238 37.789 38.000 0.044 0.000 1.044 270 I HN 0.276 nan 8.210 nan 0.000 0.408 271 M N -0.180 119.185 119.600 -0.393 0.000 2.080 271 M HA -0.214 4.266 4.480 -0.000 0.000 0.260 271 M C 2.442 177.944 176.300 -1.331 0.000 1.068 271 M CA 1.679 56.380 55.300 -0.997 0.000 1.109 271 M CB -0.607 31.398 32.600 -0.993 0.000 1.342 271 M HN 0.130 nan 8.290 nan 0.000 0.405 272 R N 0.865 120.926 120.500 -0.732 0.000 2.091 272 R HA -0.130 4.209 4.340 -0.000 0.000 0.238 272 R C 1.600 177.510 176.300 -0.649 0.000 1.136 272 R CA 1.493 57.313 56.100 -0.467 0.000 0.959 272 R CB -0.955 29.226 30.300 -0.199 0.000 0.856 272 R HN 0.555 nan 8.270 nan 0.000 0.437 273 E N -0.678 119.211 120.200 -0.518 0.000 2.512 273 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 273 E C 1.072 177.480 176.600 -0.320 0.000 1.083 273 E CA 0.037 56.169 56.400 -0.447 0.000 0.873 273 E CB 0.047 29.713 29.700 -0.058 0.000 0.897 273 E HN 0.235 nan 8.360 nan 0.000 0.514 274 C N -0.707 118.336 119.300 -0.428 0.000 3.097 274 C HA 0.097 4.557 4.460 -0.000 0.000 0.335 274 C C 1.093 176.129 174.990 0.076 0.000 1.283 274 C CA -0.563 58.324 59.018 -0.218 0.000 1.778 274 C CB -0.221 27.283 27.740 -0.393 0.000 2.365 274 C HN 0.616 nan 8.230 nan 0.000 0.627 275 W N 0.062 121.294 121.300 -0.113 0.000 3.353 275 W HA 0.340 5.000 4.660 -0.000 0.000 0.304 275 W C 0.109 176.678 176.519 0.083 0.000 1.273 275 W CA -1.022 56.370 57.345 0.080 0.000 1.773 275 W CB -1.446 28.016 29.460 0.004 0.000 1.095 275 W HN 0.277 nan 8.180 nan 0.000 0.676 276 Y N 1.186 121.663 120.300 0.295 0.000 2.712 276 Y HA 0.091 4.641 4.550 -0.000 0.000 0.333 276 Y C 1.822 177.795 175.900 0.121 0.000 1.225 276 Y CA 0.387 58.588 58.100 0.169 0.000 1.499 276 Y CB 0.225 38.746 38.460 0.102 0.000 1.288 276 Y HN -0.001 nan 8.280 nan 0.000 0.575 277 A N 2.966 125.932 122.820 0.242 0.000 1.978 277 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 277 A C 1.089 178.707 177.584 0.057 0.000 1.170 277 A CA 1.429 53.520 52.037 0.090 0.000 0.636 277 A CB -0.615 18.419 19.000 0.056 0.000 0.810 277 A HN 0.752 nan 8.150 nan 0.000 0.448 278 N N -0.395 118.360 118.700 0.092 0.000 2.414 278 N HA 0.401 5.141 4.740 -0.000 0.000 0.256 278 N C 1.078 176.628 175.510 0.067 0.000 1.029 278 N CA 0.511 53.584 53.050 0.039 0.000 0.948 278 N CB 1.107 39.593 38.487 -0.001 0.000 1.102 278 N HN 0.033 nan 8.380 nan 0.000 0.496 279 G N 2.740 111.558 108.800 0.029 0.000 2.442 279 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.219 279 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.219 279 G C 1.283 176.204 174.900 0.034 0.000 1.141 279 G CA 0.873 45.993 45.100 0.033 0.000 0.763 279 G HN 0.703 nan 8.290 nan 0.000 0.554 280 A N 0.785 123.612 122.820 0.012 0.000 2.070 280 A HA 0.340 4.660 4.320 -0.000 0.000 0.220 280 A C 2.628 180.216 177.584 0.006 0.000 1.159 280 A CA 1.977 54.018 52.037 0.007 0.000 0.656 280 A CB -0.403 18.598 19.000 0.001 0.000 0.800 280 A HN 0.757 nan 8.150 nan 0.000 0.453 281 A N -0.511 122.308 122.820 -0.002 0.000 2.123 281 A HA 0.165 4.485 4.320 -0.000 0.000 0.214 281 A C 1.317 178.980 177.584 0.132 0.000 1.152 281 A CA -0.138 51.858 52.037 -0.068 0.000 0.728 281 A CB -0.085 18.709 19.000 -0.344 0.000 0.814 281 A HN 0.540 nan 8.150 nan 0.000 0.464 282 R N -0.471 120.170 120.500 0.236 0.000 2.679 282 R HA 0.446 4.786 4.340 -0.000 0.000 0.269 282 R C -0.381 176.007 176.300 0.146 0.000 1.076 282 R CA -0.451 55.812 56.100 0.272 0.000 1.160 282 R CB 0.383 30.800 30.300 0.195 0.000 1.054 282 R HN 0.306 nan 8.270 nan 0.000 0.507 283 L N 0.781 122.070 121.223 0.110 0.000 2.476 283 L HA 0.105 4.445 4.340 -0.000 0.000 0.264 283 L C 1.003 177.903 176.870 0.050 0.000 1.224 283 L CA 0.056 54.934 54.840 0.064 0.000 0.821 283 L CB 0.453 42.530 42.059 0.030 0.000 1.101 283 L HN 0.761 nan 8.230 nan 0.000 0.488 284 T N -1.854 112.729 114.554 0.049 0.000 2.934 284 T HA 0.470 4.819 4.350 -0.000 0.000 0.283 284 T C 0.901 175.632 174.700 0.052 0.000 1.005 284 T CA -0.282 61.854 62.100 0.061 0.000 1.041 284 T CB 1.695 70.601 68.868 0.063 0.000 1.042 284 T HN 0.618 nan 8.240 nan 0.000 0.505 285 A N 0.926 123.790 122.820 0.073 0.000 1.940 285 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 285 A C 2.121 179.723 177.584 0.029 0.000 1.176 285 A CA 1.408 53.454 52.037 0.016 0.000 0.631 285 A CB -1.035 17.933 19.000 -0.054 0.000 0.814 285 A HN 0.799 nan 8.150 nan 0.000 0.446 286 L N -0.468 120.784 121.223 0.050 0.000 2.046 286 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 286 L C 2.473 179.371 176.870 0.046 0.000 1.077 286 L CA 2.335 57.205 54.840 0.049 0.000 0.747 286 L CB -0.476 41.617 42.059 0.057 0.000 0.896 286 L HN 0.416 nan 8.230 nan 0.000 0.432 287 R N 0.101 120.628 120.500 0.045 0.000 2.081 287 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 287 R C 2.098 178.423 176.300 0.043 0.000 1.131 287 R CA 1.911 58.036 56.100 0.041 0.000 0.960 287 R CB -0.863 29.461 30.300 0.041 0.000 0.856 287 R HN 0.493 nan 8.270 nan 0.000 0.436 288 I N 0.640 121.237 120.570 0.045 0.000 2.226 288 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 288 I C 2.477 178.641 176.117 0.079 0.000 1.100 288 I CA 1.595 62.935 61.300 0.067 0.000 1.374 288 I CB -0.383 37.656 38.000 0.064 0.000 1.057 288 I HN 0.269 nan 8.210 nan 0.000 0.413 289 K N 1.291 121.731 120.400 0.066 0.000 2.057 289 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 289 K C 2.157 178.782 176.600 0.041 0.000 1.049 289 K CA 1.284 57.606 56.287 0.058 0.000 0.931 289 K CB 0.100 32.630 32.500 0.051 0.000 0.714 289 K HN 0.146 nan 8.250 nan 0.000 0.440 290 K N 0.091 120.514 120.400 0.039 0.000 2.009 290 K HA -0.112 4.208 4.320 -0.000 0.000 0.210 290 K C 2.215 178.829 176.600 0.023 0.000 1.049 290 K CA 1.996 58.300 56.287 0.030 0.000 0.929 290 K CB -0.660 31.859 32.500 0.030 0.000 0.714 290 K HN 0.241 nan 8.250 nan 0.000 0.440 291 T N 2.674 117.244 114.554 0.026 0.000 2.684 291 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 291 T C 2.082 176.786 174.700 0.006 0.000 1.036 291 T CA 1.145 63.256 62.100 0.018 0.000 1.148 291 T CB -0.237 68.646 68.868 0.025 0.000 0.863 291 T HN 0.113 nan 8.240 nan 0.000 0.436 292 L N 0.674 121.903 121.223 0.010 0.000 2.141 292 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 292 L C 2.876 179.732 176.870 -0.024 0.000 1.094 292 L CA 0.852 55.679 54.840 -0.020 0.000 0.763 292 L CB -0.539 41.506 42.059 -0.024 0.000 0.908 292 L HN 0.277 nan 8.230 nan 0.000 0.437 293 S N -0.468 115.229 115.700 -0.006 0.000 2.368 293 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 293 S C 1.956 176.549 174.600 -0.010 0.000 1.030 293 S CA 1.334 59.530 58.200 -0.006 0.000 0.999 293 S CB -0.006 63.198 63.200 0.007 0.000 0.844 293 S HN 0.452 nan 8.310 nan 0.000 0.459 294 Q N 0.029 119.826 119.800 -0.006 0.000 2.079 294 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 294 Q C 2.241 178.232 176.000 -0.016 0.000 0.974 294 Q CA 1.411 57.209 55.803 -0.007 0.000 0.840 294 Q CB -0.360 28.377 28.738 -0.001 0.000 0.898 294 Q HN 0.479 nan 8.270 nan 0.000 0.430 295 L N 0.510 121.720 121.223 -0.022 0.000 2.083 295 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 295 L C 2.346 179.192 176.870 -0.039 0.000 1.083 295 L CA 1.854 56.674 54.840 -0.033 0.000 0.752 295 L CB -0.677 41.355 42.059 -0.046 0.000 0.899 295 L HN 0.083 nan 8.230 nan 0.000 0.433 296 S N -1.227 114.448 115.700 -0.041 0.000 2.399 296 S HA -0.230 4.240 4.470 -0.000 0.000 0.231 296 S C 1.894 176.474 174.600 -0.033 0.000 1.022 296 S CA 1.581 59.754 58.200 -0.044 0.000 0.983 296 S CB -0.189 62.986 63.200 -0.042 0.000 0.803 296 S HN 0.725 nan 8.310 nan 0.000 0.480 297 Q N 0.280 120.065 119.800 -0.025 0.000 2.137 297 Q HA 0.045 4.384 4.340 -0.000 0.000 0.198 297 Q C 1.100 177.089 176.000 -0.019 0.000 0.960 297 Q CA 0.492 56.283 55.803 -0.019 0.000 0.847 297 Q CB -0.066 28.664 28.738 -0.013 0.000 0.915 297 Q HN 0.654 nan 8.270 nan 0.000 0.448 298 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 298 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 298 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 298 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 298 Q HN 0.000 nan 8.270 nan 0.000 0.481