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 1g3y_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLVDTTEMYL RTIYELEEEG VTPLRARIAE RLEQSGPTVS QTVARMERDG DATA SEQUENCE LVVVASDRSL QMTPTGRTLA TAVMRKHALA ERLLTDIIGL DINKVHDEAC DATA SEQUENCE RWEHVMSDEV ERRLVKVLKD VSRSPFGNPI PGLDELGVXX XXXXXPGTRV DATA SEQUENCE IDAAXXMPRK VRIVQINEIF QVETDQFTQL LDADIRVGSE VEIVDRXXHI DATA SEQUENCE TLSHNGKDVE LLDDLAHTIR IEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.247 176.300 -0.089 0.000 2.045 3 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 3 D CB 0.000 40.752 40.800 -0.080 0.000 0.688 4 L N 2.415 123.592 121.223 -0.077 0.000 1.997 4 L HA -0.115 4.225 4.340 -0.000 0.000 0.216 4 L C 2.320 179.135 176.870 -0.093 0.000 1.074 4 L CA 1.515 56.302 54.840 -0.088 0.000 0.763 4 L CB -1.686 40.331 42.059 -0.071 0.000 0.890 4 L HN 0.470 nan 8.230 nan 0.000 0.434 5 V N 0.333 120.203 119.914 -0.072 0.000 2.261 5 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 5 V C 2.389 178.439 176.094 -0.074 0.000 1.047 5 V CA 2.164 64.431 62.300 -0.055 0.000 1.015 5 V CB -0.845 30.958 31.823 -0.034 0.000 0.642 5 V HN 0.408 nan 8.190 nan 0.000 0.446 6 D N -0.083 120.230 120.400 -0.144 0.000 2.182 6 D HA -0.140 4.499 4.640 -0.000 0.000 0.201 6 D C 2.258 178.414 176.300 -0.240 0.000 0.986 6 D CA 1.791 55.586 54.000 -0.342 0.000 0.847 6 D CB -0.455 40.050 40.800 -0.491 0.000 0.942 6 D HN 0.436 nan 8.370 nan 0.000 0.467 7 T N -0.030 114.441 114.554 -0.138 0.000 2.701 7 T HA -0.109 4.241 4.350 -0.000 0.000 0.263 7 T C 2.033 176.706 174.700 -0.046 0.000 1.040 7 T CA 1.806 63.859 62.100 -0.078 0.000 1.147 7 T CB -0.610 68.161 68.868 -0.161 0.000 0.865 7 T HN 0.160 nan 8.240 nan 0.000 0.426 8 T N 2.185 116.676 114.554 -0.106 0.000 2.684 8 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 8 T C 1.924 176.680 174.700 0.094 0.000 1.036 8 T CA 1.304 63.373 62.100 -0.053 0.000 1.148 8 T CB -0.349 68.486 68.868 -0.054 0.000 0.863 8 T HN 0.509 nan 8.240 nan 0.000 0.436 9 E N 0.577 120.840 120.200 0.105 0.000 2.085 9 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 9 E C 2.168 178.911 176.600 0.238 0.000 0.994 9 E CA 1.159 57.667 56.400 0.179 0.000 0.801 9 E CB -0.260 29.600 29.700 0.265 0.000 0.743 9 E HN 0.464 nan 8.360 nan 0.000 0.453 10 M N -0.176 119.603 119.600 0.298 0.000 2.117 10 M HA -0.213 4.267 4.480 -0.000 0.000 0.262 10 M C 1.728 178.180 176.300 0.254 0.000 1.065 10 M CA 1.530 57.002 55.300 0.287 0.000 1.114 10 M CB -0.060 32.713 32.600 0.288 0.000 1.361 10 M HN 0.077 nan 8.290 nan 0.000 0.408 11 Y N 0.838 121.170 120.300 0.054 0.000 2.145 11 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 11 Y C 2.132 178.060 175.900 0.047 0.000 1.145 11 Y CA 1.641 59.766 58.100 0.041 0.000 1.148 11 Y CB -0.917 37.561 38.460 0.030 0.000 0.981 11 Y HN 0.231 nan 8.280 nan 0.000 0.507 12 L N -0.638 120.715 121.223 0.216 0.000 2.046 12 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 12 L C 2.678 179.624 176.870 0.127 0.000 1.077 12 L CA 1.562 56.491 54.840 0.148 0.000 0.747 12 L CB -0.530 41.602 42.059 0.122 0.000 0.896 12 L HN 0.098 nan 8.230 nan 0.000 0.432 13 R N -0.337 120.217 120.500 0.089 0.000 2.081 13 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 13 R C 2.250 178.584 176.300 0.058 0.000 1.131 13 R CA 1.946 58.062 56.100 0.027 0.000 0.960 13 R CB -0.261 30.008 30.300 -0.051 0.000 0.856 13 R HN 0.290 nan 8.270 nan 0.000 0.436 14 T N 1.378 115.953 114.554 0.035 0.000 2.684 14 T HA -0.134 4.215 4.350 -0.000 0.000 0.267 14 T C 1.838 176.555 174.700 0.027 0.000 1.036 14 T CA 1.642 63.742 62.100 -0.001 0.000 1.148 14 T CB -0.160 68.660 68.868 -0.081 0.000 0.863 14 T HN 0.213 nan 8.240 nan 0.000 0.436 15 I N -0.182 120.416 120.570 0.048 0.000 2.264 15 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 15 I C 2.237 178.397 176.117 0.072 0.000 1.111 15 I CA 1.493 62.822 61.300 0.048 0.000 1.382 15 I CB -0.399 37.639 38.000 0.063 0.000 1.060 15 I HN 0.232 nan 8.210 nan 0.000 0.418 16 Y N 1.968 122.263 120.300 -0.010 0.000 2.114 16 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 16 Y C 2.521 178.408 175.900 -0.021 0.000 1.143 16 Y CA 1.818 59.912 58.100 -0.010 0.000 1.135 16 Y CB -0.299 38.157 38.460 -0.007 0.000 0.980 16 Y HN 0.159 nan 8.280 nan 0.000 0.499 17 E N 0.127 120.477 120.200 0.250 0.000 2.049 17 E HA -0.274 4.076 4.350 -0.000 0.000 0.198 17 E C 2.287 178.902 176.600 0.025 0.000 1.007 17 E CA 1.821 58.299 56.400 0.129 0.000 0.809 17 E CB -0.536 29.195 29.700 0.050 0.000 0.749 17 E HN 0.495 nan 8.360 nan 0.000 0.450 18 L N 1.031 122.255 121.223 0.002 0.000 2.012 18 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 18 L C 2.480 179.323 176.870 -0.045 0.000 1.073 18 L CA 1.451 56.276 54.840 -0.024 0.000 0.748 18 L CB -0.506 41.538 42.059 -0.026 0.000 0.891 18 L HN 0.159 nan 8.230 nan 0.000 0.431 19 E N -0.145 120.013 120.200 -0.071 0.000 2.058 19 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 19 E C 2.100 178.629 176.600 -0.118 0.000 0.997 19 E CA 1.491 57.825 56.400 -0.109 0.000 0.801 19 E CB -0.137 29.459 29.700 -0.173 0.000 0.746 19 E HN 0.461 nan 8.360 nan 0.000 0.450 20 E N 0.656 120.772 120.200 -0.141 0.000 2.153 20 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 20 E C 1.543 178.117 176.600 -0.043 0.000 0.988 20 E CA 1.007 57.349 56.400 -0.097 0.000 0.811 20 E CB 0.139 29.815 29.700 -0.039 0.000 0.746 20 E HN 0.283 nan 8.360 nan 0.000 0.466 21 E N -1.481 118.698 120.200 -0.034 0.000 2.435 21 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 21 E C 1.070 177.653 176.600 -0.029 0.000 1.029 21 E CA 0.386 56.771 56.400 -0.026 0.000 0.865 21 E CB 0.517 30.201 29.700 -0.026 0.000 0.833 21 E HN 0.414 nan 8.360 nan 0.000 0.510 22 G N 0.978 109.755 108.800 -0.038 0.000 2.176 22 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.232 22 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.232 22 G C 0.336 175.217 174.900 -0.031 0.000 0.986 22 G CA 0.092 45.171 45.100 -0.035 0.000 0.643 22 G HN 0.140 nan 8.290 nan 0.000 0.522 23 V N 1.380 121.275 119.914 -0.032 0.000 2.732 23 V HA 0.511 4.631 4.120 -0.000 0.000 0.297 23 V C 1.123 177.199 176.094 -0.029 0.000 1.060 23 V CA 0.276 62.559 62.300 -0.028 0.000 1.038 23 V CB 1.540 33.346 31.823 -0.028 0.000 1.003 23 V HN 0.272 nan 8.190 nan 0.000 0.481 24 T N 6.572 121.112 114.554 -0.024 0.000 2.761 24 T HA 0.220 4.569 4.350 -0.000 0.000 0.296 24 T C -2.376 172.311 174.700 -0.020 0.000 0.934 24 T CA -0.652 61.435 62.100 -0.022 0.000 1.091 24 T CB 0.861 69.719 68.868 -0.017 0.000 0.896 24 T HN 0.494 nan 8.240 nan 0.000 0.515 25 P HA 0.194 nan 4.420 nan 0.000 0.259 25 P C -0.725 176.569 177.300 -0.010 0.000 1.635 25 P CA 0.032 63.123 63.100 -0.016 0.000 1.199 25 P CB -0.242 31.452 31.700 -0.009 0.000 1.850 26 L N 2.273 123.488 121.223 -0.014 0.000 2.334 26 L HA 0.395 4.735 4.340 -0.000 0.000 0.275 26 L C 1.947 178.811 176.870 -0.012 0.000 1.036 26 L CA -0.842 53.993 54.840 -0.009 0.000 0.807 26 L CB 1.248 43.301 42.059 -0.010 0.000 1.231 26 L HN 0.150 nan 8.230 nan 0.000 0.438 27 R N 1.829 122.328 120.500 -0.001 0.000 2.112 27 R HA -0.239 4.101 4.340 -0.000 0.000 0.242 27 R C 2.053 178.344 176.300 -0.014 0.000 1.137 27 R CA 1.861 57.961 56.100 0.001 0.000 0.944 27 R CB -0.533 29.778 30.300 0.019 0.000 0.857 27 R HN 0.868 nan 8.270 nan 0.000 0.435 28 A N 0.942 123.756 122.820 -0.011 0.000 2.024 28 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 28 A C 2.018 179.586 177.584 -0.027 0.000 1.164 28 A CA 1.159 53.188 52.037 -0.015 0.000 0.643 28 A CB -0.292 18.702 19.000 -0.009 0.000 0.806 28 A HN 0.109 nan 8.150 nan 0.000 0.451 29 R N -0.408 120.074 120.500 -0.031 0.000 2.073 29 R HA 0.044 4.384 4.340 -0.000 0.000 0.229 29 R C 1.991 178.255 176.300 -0.060 0.000 1.120 29 R CA 1.315 57.392 56.100 -0.038 0.000 0.967 29 R CB -0.727 29.553 30.300 -0.033 0.000 0.862 29 R HN 0.655 nan 8.270 nan 0.000 0.436 30 I N 0.560 121.082 120.570 -0.079 0.000 2.252 30 I HA -0.228 3.941 4.170 -0.000 0.000 0.245 30 I C 2.510 178.527 176.117 -0.166 0.000 1.102 30 I CA 1.195 62.409 61.300 -0.144 0.000 1.385 30 I CB -0.434 37.461 38.000 -0.175 0.000 1.064 30 I HN 0.072 nan 8.210 nan 0.000 0.414 31 A N 0.530 123.286 122.820 -0.108 0.000 1.865 31 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 31 A C 2.317 179.865 177.584 -0.059 0.000 1.191 31 A CA 2.109 54.102 52.037 -0.074 0.000 0.623 31 A CB -0.734 18.249 19.000 -0.028 0.000 0.826 31 A HN 0.500 nan 8.150 nan 0.000 0.444 32 E N -0.604 119.567 120.200 -0.048 0.000 2.023 32 E HA -0.299 4.051 4.350 -0.000 0.000 0.196 32 E C 2.267 178.842 176.600 -0.042 0.000 1.003 32 E CA 1.640 58.019 56.400 -0.036 0.000 0.809 32 E CB -0.167 29.515 29.700 -0.030 0.000 0.755 32 E HN 0.418 nan 8.360 nan 0.000 0.449 33 R N 0.466 120.933 120.500 -0.055 0.000 2.117 33 R HA -0.091 4.249 4.340 -0.000 0.000 0.243 33 R C 2.035 178.303 176.300 -0.052 0.000 1.143 33 R CA 1.425 57.493 56.100 -0.052 0.000 0.968 33 R CB -0.344 29.918 30.300 -0.063 0.000 0.863 33 R HN 0.305 nan 8.270 nan 0.000 0.444 34 L N 0.387 121.560 121.223 -0.083 0.000 2.592 34 L HA 0.191 4.530 4.340 -0.000 0.000 0.227 34 L C -0.049 176.803 176.870 -0.030 0.000 1.127 34 L CA 0.106 54.901 54.840 -0.074 0.000 0.884 34 L CB -0.224 41.733 42.059 -0.170 0.000 1.065 34 L HN 0.285 nan 8.230 nan 0.000 0.457 35 E N 0.898 121.083 120.200 -0.025 0.000 2.269 35 E HA -0.208 4.142 4.350 -0.000 0.000 0.223 35 E C -0.196 176.407 176.600 0.005 0.000 1.244 35 E CA 0.231 56.627 56.400 -0.007 0.000 0.713 35 E CB -0.593 29.109 29.700 0.003 0.000 1.178 35 E HN 0.430 nan 8.360 nan 0.000 0.370 36 Q N -0.389 119.411 119.800 0.000 0.000 2.359 36 Q HA 0.473 4.813 4.340 -0.000 0.000 0.275 36 Q C 0.179 176.192 176.000 0.021 0.000 1.082 36 Q CA -0.512 55.307 55.803 0.027 0.000 0.849 36 Q CB 1.931 30.701 28.738 0.054 0.000 1.377 36 Q HN 0.219 nan 8.270 nan 0.000 0.452 37 S N -1.160 114.560 115.700 0.033 0.000 2.632 37 S HA 0.440 4.910 4.470 -0.000 0.000 0.271 37 S C 1.197 175.816 174.600 0.032 0.000 1.260 37 S CA -0.235 57.980 58.200 0.026 0.000 1.010 37 S CB 1.112 64.327 63.200 0.024 0.000 0.965 37 S HN 0.776 nan 8.310 nan 0.000 0.534 38 G N 1.506 110.320 108.800 0.023 0.000 2.491 38 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.218 38 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.218 38 G C -1.060 173.862 174.900 0.037 0.000 1.180 38 G CA 0.853 45.968 45.100 0.026 0.000 0.774 38 G HN 0.635 nan 8.290 nan 0.000 0.562 39 P HA -0.091 nan 4.420 nan 0.000 0.215 39 P C 2.147 179.471 177.300 0.041 0.000 1.157 39 P CA 2.148 65.265 63.100 0.030 0.000 0.874 39 P CB -0.322 31.391 31.700 0.022 0.000 0.790 40 T N -0.417 114.167 114.554 0.050 0.000 2.684 40 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 40 T C 1.811 176.576 174.700 0.108 0.000 1.036 40 T CA 1.881 64.020 62.100 0.065 0.000 1.148 40 T CB -1.266 67.646 68.868 0.074 0.000 0.863 40 T HN 0.066 nan 8.240 nan 0.000 0.436 41 V N 0.078 120.080 119.914 0.147 0.000 2.515 41 V HA -0.059 4.061 4.120 -0.000 0.000 0.250 41 V C 2.496 178.691 176.094 0.169 0.000 1.058 41 V CA 2.055 64.507 62.300 0.253 0.000 1.064 41 V CB -1.055 30.878 31.823 0.183 0.000 0.675 41 V HN 0.429 nan 8.190 nan 0.000 0.461 42 S N -0.340 115.415 115.700 0.092 0.000 2.382 42 S HA -0.290 4.180 4.470 -0.000 0.000 0.228 42 S C 2.127 176.752 174.600 0.042 0.000 1.027 42 S CA 2.065 60.301 58.200 0.061 0.000 0.991 42 S CB -0.437 62.786 63.200 0.039 0.000 0.823 42 S HN 0.847 nan 8.310 nan 0.000 0.469 43 Q N -0.171 119.649 119.800 0.033 0.000 2.020 43 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 43 Q C 1.977 177.963 176.000 -0.024 0.000 0.982 43 Q CA 2.033 57.838 55.803 0.004 0.000 0.838 43 Q CB -0.524 28.214 28.738 -0.001 0.000 0.899 43 Q HN 0.540 nan 8.270 nan 0.000 0.423 44 T N 0.509 115.035 114.554 -0.047 0.000 2.746 44 T HA -0.099 4.250 4.350 -0.000 0.000 0.267 44 T C 1.891 176.525 174.700 -0.111 0.000 1.039 44 T CA 1.367 63.361 62.100 -0.177 0.000 1.142 44 T CB -0.205 68.369 68.868 -0.490 0.000 0.866 44 T HN 0.115 nan 8.240 nan 0.000 0.444 45 V N 1.649 121.575 119.914 0.019 0.000 2.490 45 V HA -0.123 3.997 4.120 -0.000 0.000 0.250 45 V C 2.803 178.909 176.094 0.021 0.000 1.061 45 V CA 1.533 63.870 62.300 0.060 0.000 1.064 45 V CB -1.052 30.838 31.823 0.111 0.000 0.670 45 V HN 0.525 nan 8.190 nan 0.000 0.461 46 A N -0.445 122.381 122.820 0.010 0.000 2.067 46 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 46 A C 2.385 179.962 177.584 -0.012 0.000 1.158 46 A CA 1.629 53.667 52.037 0.002 0.000 0.661 46 A CB -0.442 18.559 19.000 0.002 0.000 0.801 46 A HN 0.490 nan 8.150 nan 0.000 0.452 47 R N -1.222 119.260 120.500 -0.030 0.000 2.112 47 R HA 0.154 4.494 4.340 -0.000 0.000 0.216 47 R C 1.960 178.239 176.300 -0.035 0.000 1.080 47 R CA 0.924 57.000 56.100 -0.040 0.000 0.996 47 R CB -0.198 30.062 30.300 -0.066 0.000 0.902 47 R HN 0.513 nan 8.270 nan 0.000 0.449 48 M N 0.290 119.869 119.600 -0.034 0.000 2.229 48 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 48 M C 1.716 178.016 176.300 0.001 0.000 1.063 48 M CA 1.622 56.913 55.300 -0.016 0.000 1.114 48 M CB -0.021 32.580 32.600 0.001 0.000 1.387 48 M HN 0.159 nan 8.290 nan 0.000 0.420 49 E N 0.283 120.486 120.200 0.004 0.000 2.051 49 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 49 E C 2.004 178.606 176.600 0.002 0.000 0.991 49 E CA 1.141 57.546 56.400 0.008 0.000 0.799 49 E CB -0.152 29.553 29.700 0.009 0.000 0.748 49 E HN 0.502 nan 8.360 nan 0.000 0.449 50 R N 0.713 121.211 120.500 -0.003 0.000 2.200 50 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 50 R C 0.762 177.059 176.300 -0.004 0.000 1.127 50 R CA 1.190 57.288 56.100 -0.005 0.000 0.989 50 R CB -0.063 30.231 30.300 -0.009 0.000 0.869 50 R HN 0.126 nan 8.270 nan 0.000 0.459 51 D N -0.934 119.463 120.400 -0.004 0.000 2.368 51 D HA 0.133 4.773 4.640 -0.000 0.000 0.218 51 D C 0.511 176.813 176.300 0.003 0.000 1.112 51 D CA 0.407 54.406 54.000 -0.003 0.000 0.834 51 D CB 0.890 41.686 40.800 -0.007 0.000 0.953 51 D HN 0.282 nan 8.370 nan 0.000 0.505 52 G N 0.949 109.753 108.800 0.006 0.000 2.305 52 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.287 52 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.287 52 G C 0.791 175.700 174.900 0.015 0.000 1.036 52 G CA 0.370 45.476 45.100 0.010 0.000 0.887 52 G HN 0.428 nan 8.290 nan 0.000 0.505 53 L N -1.922 119.312 121.223 0.017 0.000 2.470 53 L HA 0.510 4.849 4.340 -0.000 0.000 0.219 53 L C 1.108 177.999 176.870 0.035 0.000 1.071 53 L CA 0.449 55.305 54.840 0.027 0.000 0.850 53 L CB 0.615 42.690 42.059 0.026 0.000 1.040 53 L HN 0.287 nan 8.230 nan 0.000 0.475 54 V N -0.725 119.207 119.914 0.031 0.000 3.178 54 V HA 0.522 4.642 4.120 -0.000 0.000 0.302 54 V C -1.704 174.406 176.094 0.026 0.000 1.262 54 V CA -0.667 61.654 62.300 0.035 0.000 1.030 54 V CB 3.104 34.957 31.823 0.050 0.000 1.074 54 V HN -0.318 nan 8.190 nan 0.000 0.438 55 V N 5.067 124.995 119.914 0.024 0.000 2.577 55 V HA 0.531 4.651 4.120 -0.000 0.000 0.303 55 V C -0.625 175.480 176.094 0.019 0.000 1.042 55 V CA -0.392 61.919 62.300 0.018 0.000 0.872 55 V CB 2.263 34.095 31.823 0.014 0.000 0.998 55 V HN 0.743 nan 8.190 nan 0.000 0.423 56 V N 7.315 127.240 119.914 0.018 0.000 2.397 56 V HA 0.452 4.572 4.120 -0.000 0.000 0.262 56 V C 1.018 177.119 176.094 0.012 0.000 1.047 56 V CA 0.214 62.524 62.300 0.017 0.000 1.003 56 V CB 0.669 32.503 31.823 0.018 0.000 1.037 56 V HN 1.039 nan 8.190 nan 0.000 0.480 57 A N 4.566 127.392 122.820 0.010 0.000 2.429 57 A HA 0.244 4.564 4.320 -0.000 0.000 0.242 57 A C 1.652 179.239 177.584 0.005 0.000 1.088 57 A CA 0.386 52.427 52.037 0.006 0.000 0.784 57 A CB 0.028 19.030 19.000 0.004 0.000 1.038 57 A HN 0.945 nan 8.150 nan 0.000 0.501 58 S N 0.558 116.261 115.700 0.004 0.000 2.461 58 S HA -0.148 4.322 4.470 -0.000 0.000 0.246 58 S C 0.661 175.262 174.600 0.002 0.000 1.007 58 S CA 1.512 59.714 58.200 0.003 0.000 0.976 58 S CB -0.407 62.794 63.200 0.002 0.000 0.763 58 S HN 0.847 nan 8.310 nan 0.000 0.508 59 D N -0.564 119.837 120.400 0.002 0.000 2.593 59 D HA 0.332 4.972 4.640 -0.000 0.000 0.241 59 D C 0.948 177.249 176.300 0.002 0.000 1.257 59 D CA 0.311 54.312 54.000 0.001 0.000 0.828 59 D CB -0.435 40.364 40.800 -0.001 0.000 1.049 59 D HN 0.316 nan 8.370 nan 0.000 0.490 60 R N 0.305 120.808 120.500 0.005 0.000 4.010 60 R HA -0.218 4.122 4.340 -0.000 0.000 0.409 60 R C 0.759 177.063 176.300 0.007 0.000 1.120 60 R CA 1.405 57.509 56.100 0.007 0.000 1.244 60 R CB -3.325 26.978 30.300 0.006 0.000 1.799 60 R HN 0.724 nan 8.270 nan 0.000 0.559 61 S N 0.092 115.795 115.700 0.005 0.000 2.545 61 S HA 0.718 5.188 4.470 -0.000 0.000 0.275 61 S C 0.437 175.042 174.600 0.009 0.000 1.299 61 S CA -0.591 57.611 58.200 0.004 0.000 1.048 61 S CB 1.484 64.683 63.200 -0.001 0.000 0.938 61 S HN 0.681 nan 8.310 nan 0.000 0.496 62 L N 2.855 124.085 121.223 0.013 0.000 2.278 62 L HA 0.309 4.649 4.340 -0.000 0.000 0.287 62 L C 0.471 177.352 176.870 0.017 0.000 1.072 62 L CA -0.194 54.659 54.840 0.022 0.000 0.819 62 L CB 0.309 42.390 42.059 0.035 0.000 1.176 62 L HN 0.683 nan 8.230 nan 0.000 0.435 63 Q N 4.269 124.079 119.800 0.017 0.000 2.314 63 Q HA 0.455 4.795 4.340 -0.000 0.000 0.259 63 Q C -0.664 175.349 176.000 0.022 0.000 0.951 63 Q CA -0.408 55.403 55.803 0.013 0.000 0.909 63 Q CB 2.324 31.067 28.738 0.009 0.000 1.236 63 Q HN 0.582 nan 8.270 nan 0.000 0.444 64 M N 2.272 121.887 119.600 0.025 0.000 2.200 64 M HA 0.121 4.601 4.480 -0.000 0.000 0.355 64 M C 0.624 176.943 176.300 0.030 0.000 1.283 64 M CA -0.184 55.138 55.300 0.037 0.000 1.124 64 M CB 0.679 33.310 32.600 0.051 0.000 1.625 64 M HN 0.616 nan 8.290 nan 0.000 0.463 65 T N 0.459 115.031 114.554 0.030 0.000 2.813 65 T HA 0.205 4.555 4.350 -0.000 0.000 0.297 65 T C -2.033 172.684 174.700 0.029 0.000 1.036 65 T CA -1.446 60.669 62.100 0.025 0.000 1.044 65 T CB 0.434 69.315 68.868 0.022 0.000 0.993 65 T HN 0.397 nan 8.240 nan 0.000 0.535 66 P HA -0.091 nan 4.420 nan 0.000 0.216 66 P C 1.642 178.961 177.300 0.032 0.000 1.150 66 P CA 1.249 64.366 63.100 0.028 0.000 0.843 66 P CB -0.239 31.473 31.700 0.021 0.000 0.787 67 T N -1.239 113.332 114.554 0.028 0.000 2.674 67 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 67 T C 2.026 176.748 174.700 0.037 0.000 1.039 67 T CA 1.839 63.956 62.100 0.028 0.000 1.150 67 T CB -1.365 67.516 68.868 0.022 0.000 0.864 67 T HN 0.178 nan 8.240 nan 0.000 0.427 68 G N 1.099 109.923 108.800 0.041 0.000 2.418 68 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 68 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 68 G C 1.582 176.524 174.900 0.070 0.000 1.158 68 G CA 0.813 45.944 45.100 0.053 0.000 0.771 68 G HN 0.426 nan 8.290 nan 0.000 0.545 69 R N -0.212 120.331 120.500 0.072 0.000 2.092 69 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 69 R C 2.539 178.900 176.300 0.101 0.000 1.119 69 R CA 1.742 57.902 56.100 0.101 0.000 0.970 69 R CB -0.466 29.883 30.300 0.083 0.000 0.864 69 R HN 0.304 nan 8.270 nan 0.000 0.440 70 T N 1.542 116.137 114.554 0.069 0.000 2.788 70 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 70 T C 1.546 176.275 174.700 0.048 0.000 1.044 70 T CA 1.156 63.290 62.100 0.057 0.000 1.139 70 T CB -0.132 68.761 68.868 0.041 0.000 0.867 70 T HN 0.146 nan 8.240 nan 0.000 0.454 71 L N 1.396 122.648 121.223 0.049 0.000 2.095 71 L HA 0.313 4.653 4.340 -0.000 0.000 0.204 71 L C 2.604 179.496 176.870 0.036 0.000 1.080 71 L CA 1.644 56.508 54.840 0.041 0.000 0.759 71 L CB -1.237 40.849 42.059 0.044 0.000 0.914 71 L HN 0.182 nan 8.230 nan 0.000 0.439 72 A N -1.191 121.665 122.820 0.059 0.000 1.917 72 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 72 A C 2.265 179.808 177.584 -0.069 0.000 1.182 72 A CA 2.517 54.584 52.037 0.051 0.000 0.633 72 A CB -1.318 17.778 19.000 0.161 0.000 0.819 72 A HN 0.517 nan 8.150 nan 0.000 0.448 73 T N 0.161 114.704 114.554 -0.017 0.000 2.746 73 T HA -0.028 4.321 4.350 -0.000 0.000 0.267 73 T C 2.199 176.832 174.700 -0.111 0.000 1.039 73 T CA 1.633 63.672 62.100 -0.101 0.000 1.142 73 T CB -0.453 68.453 68.868 0.063 0.000 0.866 73 T HN 0.626 nan 8.240 nan 0.000 0.444 74 A N 0.858 123.653 122.820 -0.040 0.000 1.972 74 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 74 A C 2.519 180.080 177.584 -0.037 0.000 1.169 74 A CA 1.229 53.252 52.037 -0.024 0.000 0.635 74 A CB -0.801 18.201 19.000 0.003 0.000 0.810 74 A HN 0.390 nan 8.150 nan 0.000 0.446 75 V N -0.531 119.351 119.914 -0.055 0.000 2.548 75 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 75 V C 2.557 178.597 176.094 -0.089 0.000 1.055 75 V CA 1.599 63.866 62.300 -0.055 0.000 1.065 75 V CB -0.615 31.188 31.823 -0.035 0.000 0.681 75 V HN 0.478 nan 8.190 nan 0.000 0.462 76 M N -0.374 119.106 119.600 -0.200 0.000 2.175 76 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 76 M C 2.292 178.546 176.300 -0.077 0.000 1.063 76 M CA 1.544 56.698 55.300 -0.243 0.000 1.119 76 M CB -1.079 31.151 32.600 -0.615 0.000 1.377 76 M HN 0.274 nan 8.290 nan 0.000 0.415 77 R N 0.533 120.990 120.500 -0.071 0.000 2.070 77 R HA -0.146 4.193 4.340 -0.000 0.000 0.233 77 R C 2.052 178.366 176.300 0.024 0.000 1.137 77 R CA 1.543 57.636 56.100 -0.012 0.000 0.945 77 R CB 0.018 30.311 30.300 -0.012 0.000 0.845 77 R HN 0.288 nan 8.270 nan 0.000 0.430 78 K N -1.259 119.155 120.400 0.023 0.000 2.209 78 K HA -0.207 4.113 4.320 -0.000 0.000 0.204 78 K C 1.980 178.621 176.600 0.068 0.000 1.048 78 K CA 1.633 57.944 56.287 0.041 0.000 0.940 78 K CB -0.247 32.268 32.500 0.025 0.000 0.729 78 K HN 0.359 nan 8.250 nan 0.000 0.451 79 H N 0.624 119.675 119.070 -0.032 0.000 2.284 79 H HA 0.021 4.577 4.556 -0.000 0.000 0.304 79 H C 1.987 177.326 175.328 0.018 0.000 1.069 79 H CA 1.833 57.867 56.048 -0.022 0.000 1.327 79 H CB -0.098 29.639 29.762 -0.043 0.000 1.387 79 H HN 0.155 nan 8.280 nan 0.000 0.498 80 A N 0.548 123.476 122.820 0.179 0.000 1.892 80 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 80 A C 2.262 179.869 177.584 0.039 0.000 1.188 80 A CA 1.903 54.013 52.037 0.121 0.000 0.631 80 A CB -0.916 18.148 19.000 0.107 0.000 0.822 80 A HN 0.419 nan 8.150 nan 0.000 0.447 81 L N -0.634 120.609 121.223 0.033 0.000 2.141 81 L HA -0.074 4.265 4.340 -0.000 0.000 0.209 81 L C 2.927 179.803 176.870 0.009 0.000 1.094 81 L CA 1.672 56.525 54.840 0.021 0.000 0.763 81 L CB -1.064 41.015 42.059 0.032 0.000 0.908 81 L HN 0.420 nan 8.230 nan 0.000 0.437 82 A N -0.907 121.912 122.820 -0.003 0.000 1.898 82 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 82 A C 2.262 179.750 177.584 -0.161 0.000 1.181 82 A CA 1.523 53.543 52.037 -0.028 0.000 0.620 82 A CB -0.412 18.574 19.000 -0.024 0.000 0.819 82 A HN 0.462 nan 8.150 nan 0.000 0.442 83 E N -0.657 119.448 120.200 -0.159 0.000 2.077 83 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 83 E C 2.381 178.915 176.600 -0.110 0.000 0.989 83 E CA 0.807 57.131 56.400 -0.126 0.000 0.800 83 E CB -0.137 29.571 29.700 0.014 0.000 0.746 83 E HN 0.360 nan 8.360 nan 0.000 0.452 84 R N 0.532 120.988 120.500 -0.074 0.000 2.083 84 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 84 R C 2.546 178.806 176.300 -0.065 0.000 1.137 84 R CA 0.911 56.971 56.100 -0.068 0.000 0.951 84 R CB -0.792 29.487 30.300 -0.035 0.000 0.851 84 R HN 0.201 nan 8.270 nan 0.000 0.434 85 L N 1.274 122.466 121.223 -0.050 0.000 1.989 85 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 85 L C 2.161 178.985 176.870 -0.076 0.000 1.071 85 L CA 1.706 56.527 54.840 -0.031 0.000 0.749 85 L CB -0.738 41.338 42.059 0.028 0.000 0.890 85 L HN 0.107 nan 8.230 nan 0.000 0.431 86 L N -0.690 120.437 121.223 -0.160 0.000 2.083 86 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 86 L C 2.475 179.264 176.870 -0.136 0.000 1.083 86 L CA 1.844 56.559 54.840 -0.208 0.000 0.752 86 L CB -1.001 40.849 42.059 -0.349 0.000 0.899 86 L HN 0.608 nan 8.230 nan 0.000 0.433 87 T N -4.682 109.799 114.554 -0.122 0.000 2.866 87 T HA -0.057 4.292 4.350 -0.000 0.000 0.250 87 T C 1.476 176.128 174.700 -0.080 0.000 1.033 87 T CA 0.729 62.765 62.100 -0.106 0.000 1.145 87 T CB -0.302 68.482 68.868 -0.141 0.000 0.866 87 T HN 0.086 nan 8.240 nan 0.000 0.434 88 D N 1.420 121.775 120.400 -0.075 0.000 2.084 88 D HA 0.057 4.697 4.640 -0.000 0.000 0.194 88 D C 2.077 178.356 176.300 -0.036 0.000 0.990 88 D CA 1.094 55.063 54.000 -0.052 0.000 0.826 88 D CB -0.226 40.546 40.800 -0.046 0.000 0.971 88 D HN 0.436 nan 8.370 nan 0.000 0.453 89 I N -0.172 120.381 120.570 -0.029 0.000 2.499 89 I HA -0.031 4.139 4.170 -0.000 0.000 0.243 89 I C 2.227 178.337 176.117 -0.012 0.000 1.085 89 I CA 0.344 61.636 61.300 -0.013 0.000 1.422 89 I CB 0.021 38.023 38.000 0.004 0.000 1.165 89 I HN -0.111 nan 8.210 nan 0.000 0.440 90 I N 0.823 121.382 120.570 -0.018 0.000 2.353 90 I HA -0.079 4.090 4.170 -0.000 0.000 0.248 90 I C 1.404 177.505 176.117 -0.027 0.000 1.119 90 I CA 1.026 62.318 61.300 -0.014 0.000 1.417 90 I CB -0.614 37.373 38.000 -0.020 0.000 1.078 90 I HN 0.501 nan 8.210 nan 0.000 0.421 91 G N 2.187 110.960 108.800 -0.044 0.000 2.256 91 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.272 91 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.272 91 G C -0.099 174.775 174.900 -0.043 0.000 1.076 91 G CA -0.035 45.039 45.100 -0.042 0.000 0.882 91 G HN 0.238 nan 8.290 nan 0.000 0.497 92 L N 0.383 121.568 121.223 -0.063 0.000 2.439 92 L HA 0.612 4.951 4.340 -0.000 0.000 0.269 92 L C 0.672 177.516 176.870 -0.043 0.000 1.179 92 L CA -0.633 54.171 54.840 -0.060 0.000 0.828 92 L CB 0.830 42.828 42.059 -0.103 0.000 1.106 92 L HN 0.290 nan 8.230 nan 0.000 0.467 93 D N 3.011 123.395 120.400 -0.026 0.000 2.531 93 D HA -0.152 4.488 4.640 -0.000 0.000 0.239 93 D C 1.237 177.538 176.300 0.003 0.000 1.144 93 D CA 0.364 54.359 54.000 -0.009 0.000 0.869 93 D CB 0.389 41.188 40.800 -0.001 0.000 1.160 93 D HN 0.602 nan 8.370 nan 0.000 0.484 94 I N 4.073 124.650 120.570 0.011 0.000 2.502 94 I HA -0.259 3.911 4.170 -0.000 0.000 0.258 94 I C 1.415 177.602 176.117 0.117 0.000 1.172 94 I CA 1.263 62.592 61.300 0.049 0.000 1.430 94 I CB -0.234 37.780 38.000 0.024 0.000 1.086 94 I HN 0.443 nan 8.210 nan 0.000 0.440 95 N N 0.245 118.989 118.700 0.072 0.000 2.461 95 N HA -0.040 4.700 4.740 -0.000 0.000 0.188 95 N C 1.189 176.732 175.510 0.055 0.000 1.134 95 N CA 0.460 53.551 53.050 0.069 0.000 0.878 95 N CB 0.158 38.670 38.487 0.041 0.000 0.972 95 N HN 0.473 nan 8.380 nan 0.000 0.456 96 K N 0.038 120.464 120.400 0.042 0.000 2.424 96 K HA 0.183 4.503 4.320 -0.000 0.000 0.198 96 K C 1.955 178.550 176.600 -0.009 0.000 1.190 96 K CA 0.108 56.400 56.287 0.009 0.000 0.935 96 K CB -0.188 32.303 32.500 -0.015 0.000 1.087 96 K HN -0.139 nan 8.250 nan 0.000 0.524 97 V N 1.942 121.868 119.914 0.020 0.000 2.277 97 V HA -0.339 3.781 4.120 -0.000 0.000 0.255 97 V C 2.477 178.571 176.094 0.001 0.000 1.074 97 V CA 2.574 64.873 62.300 -0.001 0.000 1.058 97 V CB -0.686 31.192 31.823 0.093 0.000 0.656 97 V HN 0.396 nan 8.190 nan 0.000 0.449 98 H N 0.252 119.329 119.070 0.012 0.000 2.307 98 H HA -0.128 4.428 4.556 -0.000 0.000 0.303 98 H C 2.031 177.322 175.328 -0.062 0.000 1.073 98 H CA 2.251 58.253 56.048 -0.076 0.000 1.338 98 H CB -0.409 29.196 29.762 -0.262 0.000 1.389 98 H HN 0.488 nan 8.280 nan 0.000 0.503 99 D N -0.610 119.687 120.400 -0.172 0.000 2.182 99 D HA -0.142 4.497 4.640 -0.000 0.000 0.201 99 D C 2.072 178.279 176.300 -0.154 0.000 0.986 99 D CA 1.383 55.278 54.000 -0.174 0.000 0.847 99 D CB 0.042 40.822 40.800 -0.034 0.000 0.942 99 D HN 0.551 nan 8.370 nan 0.000 0.467 100 E N 0.507 120.601 120.200 -0.176 0.000 2.028 100 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 100 E C 1.971 178.407 176.600 -0.273 0.000 0.984 100 E CA 1.195 57.474 56.400 -0.202 0.000 0.800 100 E CB -0.251 29.253 29.700 -0.327 0.000 0.758 100 E HN 0.166 nan 8.360 nan 0.000 0.448 101 A N 0.221 122.787 122.820 -0.423 0.000 1.986 101 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 101 A C 2.431 179.873 177.584 -0.238 0.000 1.171 101 A CA 1.600 53.355 52.037 -0.469 0.000 0.640 101 A CB -1.198 17.323 19.000 -0.799 0.000 0.811 101 A HN 0.561 nan 8.150 nan 0.000 0.451 102 C N -1.333 117.883 119.300 -0.141 0.000 2.409 102 C HA -0.070 4.390 4.460 -0.000 0.000 0.288 102 C C 2.765 177.804 174.990 0.082 0.000 1.395 102 C CA 1.221 60.263 59.018 0.039 0.000 1.792 102 C CB -1.399 26.317 27.740 -0.040 0.000 1.847 102 C HN 0.609 nan 8.230 nan 0.000 0.534 103 R N -1.913 118.675 120.500 0.147 0.000 2.142 103 R HA 0.023 4.362 4.340 -0.000 0.000 0.204 103 R C 1.954 178.421 176.300 0.280 0.000 1.059 103 R CA 0.697 56.967 56.100 0.283 0.000 1.055 103 R CB -0.282 30.194 30.300 0.293 0.000 0.976 103 R HN 0.449 nan 8.270 nan 0.000 0.483 104 W N 2.703 123.971 121.300 -0.054 0.000 2.350 104 W HA -0.154 4.506 4.660 -0.000 0.000 0.289 104 W C 1.936 178.401 176.519 -0.089 0.000 1.215 104 W CA 1.335 58.644 57.345 -0.060 0.000 1.236 104 W CB -0.514 28.898 29.460 -0.079 0.000 1.130 104 W HN 0.285 nan 8.180 nan 0.000 0.541 105 E N -1.089 119.138 120.200 0.046 0.000 2.333 105 E HA -0.222 4.127 4.350 -0.000 0.000 0.198 105 E C 1.268 177.769 176.600 -0.164 0.000 1.007 105 E CA 1.489 57.837 56.400 -0.088 0.000 0.845 105 E CB -0.668 28.945 29.700 -0.145 0.000 0.766 105 E HN 0.363 nan 8.360 nan 0.000 0.507 106 H N 0.223 119.344 119.070 0.085 0.000 2.592 106 H HA 0.101 4.657 4.556 -0.000 0.000 0.265 106 H C 1.962 177.294 175.328 0.007 0.000 0.955 106 H CA 1.154 57.227 56.048 0.042 0.000 1.175 106 H CB 1.189 30.976 29.762 0.041 0.000 1.433 106 H HN 0.327 nan 8.280 nan 0.000 0.537 107 V N -2.783 117.172 119.914 0.069 0.000 3.604 107 V HA 0.243 4.362 4.120 -0.000 0.000 0.277 107 V C 0.912 176.979 176.094 -0.044 0.000 1.399 107 V CA -0.190 62.100 62.300 -0.017 0.000 1.034 107 V CB 0.289 32.047 31.823 -0.107 0.000 0.824 107 V HN 0.026 nan 8.190 nan 0.000 0.439 108 M N 3.483 123.074 119.600 -0.016 0.000 2.188 108 M HA 0.437 4.917 4.480 -0.000 0.000 0.354 108 M C 0.387 176.689 176.300 0.003 0.000 1.342 108 M CA 0.195 55.492 55.300 -0.006 0.000 1.117 108 M CB 0.881 33.508 32.600 0.046 0.000 1.670 108 M HN 0.629 nan 8.290 nan 0.000 0.466 109 S N 2.985 118.681 115.700 -0.005 0.000 2.646 109 S HA 0.270 4.740 4.470 -0.000 0.000 0.276 109 S C 0.506 175.110 174.600 0.006 0.000 1.222 109 S CA -0.878 57.322 58.200 -0.000 0.000 1.014 109 S CB 1.092 64.287 63.200 -0.008 0.000 0.991 109 S HN 0.784 nan 8.310 nan 0.000 0.533 110 D N 1.145 121.549 120.400 0.007 0.000 2.182 110 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 110 D C 1.360 177.665 176.300 0.008 0.000 0.986 110 D CA 1.510 55.516 54.000 0.009 0.000 0.847 110 D CB -0.051 40.754 40.800 0.008 0.000 0.942 110 D HN 0.645 nan 8.370 nan 0.000 0.467 111 E N 0.629 120.831 120.200 0.004 0.000 2.051 111 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 111 E C 2.392 178.996 176.600 0.006 0.000 0.991 111 E CA 0.302 56.704 56.400 0.003 0.000 0.799 111 E CB -0.391 29.308 29.700 -0.001 0.000 0.748 111 E HN 0.072 nan 8.360 nan 0.000 0.449 112 V N 1.334 121.251 119.914 0.005 0.000 2.343 112 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 112 V C 2.017 178.123 176.094 0.020 0.000 1.051 112 V CA 1.997 64.304 62.300 0.011 0.000 1.036 112 V CB -0.495 31.333 31.823 0.008 0.000 0.654 112 V HN 0.290 nan 8.190 nan 0.000 0.451 113 E N -0.050 120.163 120.200 0.021 0.000 2.058 113 E HA -0.262 4.087 4.350 -0.000 0.000 0.194 113 E C 2.453 179.065 176.600 0.019 0.000 0.997 113 E CA 1.452 57.867 56.400 0.024 0.000 0.801 113 E CB -0.253 29.460 29.700 0.021 0.000 0.746 113 E HN 0.557 nan 8.360 nan 0.000 0.450 114 R N 0.404 120.913 120.500 0.015 0.000 2.091 114 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 114 R C 2.400 178.707 176.300 0.012 0.000 1.136 114 R CA 0.941 57.049 56.100 0.012 0.000 0.959 114 R CB -0.148 30.158 30.300 0.009 0.000 0.856 114 R HN 0.031 nan 8.270 nan 0.000 0.437 115 R N 0.763 121.270 120.500 0.013 0.000 2.092 115 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 115 R C 2.283 178.592 176.300 0.016 0.000 1.119 115 R CA 0.995 57.102 56.100 0.013 0.000 0.970 115 R CB -0.586 29.721 30.300 0.012 0.000 0.864 115 R HN 0.302 nan 8.270 nan 0.000 0.440 116 L N 0.247 121.482 121.223 0.021 0.000 2.093 116 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 116 L C 2.289 179.168 176.870 0.016 0.000 1.085 116 L CA 0.723 55.577 54.840 0.023 0.000 0.755 116 L CB -0.332 41.746 42.059 0.032 0.000 0.904 116 L HN -0.082 nan 8.230 nan 0.000 0.435 117 V N -0.335 119.588 119.914 0.015 0.000 2.594 117 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 117 V C 2.464 178.563 176.094 0.009 0.000 1.069 117 V CA 1.413 63.719 62.300 0.011 0.000 1.082 117 V CB -0.571 31.259 31.823 0.012 0.000 0.680 117 V HN 0.386 nan 8.190 nan 0.000 0.469 118 K N 0.415 120.821 120.400 0.009 0.000 2.020 118 K HA -0.015 4.304 4.320 -0.000 0.000 0.206 118 K C 2.285 178.889 176.600 0.007 0.000 1.038 118 K CA 1.553 57.845 56.287 0.008 0.000 0.947 118 K CB -0.982 31.523 32.500 0.008 0.000 0.744 118 K HN 0.496 nan 8.250 nan 0.000 0.442 119 V N 0.534 120.453 119.914 0.008 0.000 2.568 119 V HA -0.064 4.056 4.120 -0.000 0.000 0.253 119 V C 1.269 177.366 176.094 0.004 0.000 1.072 119 V CA 0.929 63.233 62.300 0.008 0.000 1.084 119 V CB -0.778 31.052 31.823 0.011 0.000 0.676 119 V HN 0.059 nan 8.190 nan 0.000 0.469 120 L N 0.525 121.750 121.223 0.004 0.000 2.349 120 L HA 0.466 4.806 4.340 -0.000 0.000 0.275 120 L C 1.998 178.865 176.870 -0.004 0.000 1.115 120 L CA 0.303 55.142 54.840 -0.001 0.000 0.820 120 L CB 1.001 43.059 42.059 -0.002 0.000 1.135 120 L HN 0.303 nan 8.230 nan 0.000 0.445 121 K N 2.296 122.691 120.400 -0.008 0.000 2.057 121 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 121 K C 0.479 177.074 176.600 -0.008 0.000 1.049 121 K CA 1.883 58.164 56.287 -0.008 0.000 0.931 121 K CB -0.339 32.154 32.500 -0.012 0.000 0.714 121 K HN 0.840 nan 8.250 nan 0.000 0.440 122 D N -1.533 118.861 120.400 -0.011 0.000 2.764 122 D HA 0.286 4.926 4.640 -0.000 0.000 0.227 122 D C -0.313 175.982 176.300 -0.009 0.000 1.347 122 D CA -0.083 53.911 54.000 -0.010 0.000 0.953 122 D CB 2.183 42.975 40.800 -0.013 0.000 1.476 122 D HN 0.115 nan 8.370 nan 0.000 0.585 123 V N 1.396 121.309 119.914 -0.002 0.000 2.940 123 V HA 0.342 4.462 4.120 -0.000 0.000 0.366 123 V C 0.912 177.012 176.094 0.009 0.000 1.353 123 V CA -0.009 62.293 62.300 0.003 0.000 1.232 123 V CB 0.259 32.086 31.823 0.007 0.000 1.278 123 V HN 0.394 nan 8.190 nan 0.000 0.546 124 S N 1.078 116.781 115.700 0.006 0.000 2.357 124 S HA 0.186 4.656 4.470 -0.000 0.000 0.221 124 S C 0.994 175.606 174.600 0.019 0.000 1.031 124 S CA 1.016 59.223 58.200 0.012 0.000 0.982 124 S CB 0.003 63.207 63.200 0.007 0.000 0.853 124 S HN 0.747 nan 8.310 nan 0.000 0.458 125 R N 0.254 120.761 120.500 0.012 0.000 2.888 125 R HA 0.494 4.834 4.340 -0.000 0.000 0.264 125 R C -0.370 175.938 176.300 0.013 0.000 1.045 125 R CA -0.376 55.737 56.100 0.022 0.000 0.962 125 R CB 1.686 31.996 30.300 0.016 0.000 1.210 125 R HN 0.273 nan 8.270 nan 0.000 0.479 126 S N 0.306 116.029 115.700 0.038 0.000 2.655 126 S HA 0.279 4.749 4.470 -0.000 0.000 0.265 126 S C -1.834 172.717 174.600 -0.082 0.000 1.240 126 S CA -1.073 57.146 58.200 0.031 0.000 0.986 126 S CB 1.050 64.347 63.200 0.161 0.000 0.985 126 S HN 0.348 nan 8.310 nan 0.000 0.562 127 P HA 0.049 nan 4.420 nan 0.000 0.228 127 P C 0.047 176.957 177.300 -0.650 0.000 1.151 127 P CA 0.967 63.765 63.100 -0.503 0.000 0.770 127 P CB -0.144 31.118 31.700 -0.729 0.000 0.786 128 F N -1.748 118.204 119.950 0.004 0.000 2.645 128 F HA 0.407 4.934 4.527 -0.000 0.000 0.300 128 F C 1.820 177.619 175.800 -0.000 0.000 1.115 128 F CA 0.216 58.213 58.000 -0.004 0.000 1.355 128 F CB -0.756 38.235 39.000 -0.013 0.000 1.026 128 F HN -0.047 nan 8.300 nan 0.000 0.536 129 G N 0.511 109.347 108.800 0.059 0.000 2.189 129 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 129 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 129 G C -0.108 174.836 174.900 0.073 0.000 0.975 129 G CA 0.200 45.331 45.100 0.051 0.000 0.644 129 G HN 0.452 nan 8.290 nan 0.000 0.537 130 N N 2.127 120.894 118.700 0.112 0.000 2.444 130 N HA 0.531 5.271 4.740 -0.000 0.000 0.271 130 N C -2.120 173.449 175.510 0.098 0.000 1.069 130 N CA -1.779 51.337 53.050 0.110 0.000 0.965 130 N CB 1.297 39.867 38.487 0.138 0.000 1.092 130 N HN 0.244 nan 8.380 nan 0.000 0.476 131 P HA 0.053 nan 4.420 nan 0.000 0.269 131 P C -0.270 177.081 177.300 0.085 0.000 1.209 131 P CA 0.006 63.149 63.100 0.073 0.000 0.776 131 P CB 0.916 32.656 31.700 0.066 0.000 0.876 132 I N 4.922 125.530 120.570 0.063 0.000 2.363 132 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 132 I C -1.308 174.841 176.117 0.054 0.000 1.075 132 I CA -1.801 59.531 61.300 0.054 0.000 1.333 132 I CB 0.585 38.608 38.000 0.039 0.000 1.415 132 I HN 0.234 nan 8.210 nan 0.000 0.502 133 P HA 0.231 nan 4.420 nan 0.000 0.280 133 P C 0.537 177.859 177.300 0.037 0.000 1.272 133 P CA -0.149 62.994 63.100 0.072 0.000 0.819 133 P CB 1.231 33.011 31.700 0.132 0.000 1.122 134 G N 0.144 108.974 108.800 0.049 0.000 2.168 134 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 134 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 134 G C 0.792 175.708 174.900 0.027 0.000 0.997 134 G CA 0.464 45.584 45.100 0.034 0.000 0.708 134 G HN 0.463 nan 8.290 nan 0.000 0.520 135 L N -0.167 121.073 121.223 0.028 0.000 2.093 135 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 135 L C 2.628 179.511 176.870 0.021 0.000 1.085 135 L CA 1.753 56.607 54.840 0.023 0.000 0.755 135 L CB -0.415 41.658 42.059 0.023 0.000 0.904 135 L HN 0.277 nan 8.230 nan 0.000 0.435 136 D N 0.074 120.488 120.400 0.024 0.000 2.117 136 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 136 D C 1.931 178.244 176.300 0.022 0.000 0.987 136 D CA 1.294 55.308 54.000 0.022 0.000 0.829 136 D CB -0.041 40.774 40.800 0.025 0.000 0.961 136 D HN 0.327 nan 8.370 nan 0.000 0.460 137 E N 0.614 120.829 120.200 0.024 0.000 2.150 137 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 137 E C 1.920 178.531 176.600 0.019 0.000 0.985 137 E CA 0.073 56.486 56.400 0.023 0.000 0.814 137 E CB -0.221 29.495 29.700 0.027 0.000 0.752 137 E HN 0.139 nan 8.360 nan 0.000 0.466 138 L N -0.477 120.756 121.223 0.018 0.000 2.156 138 L HA 0.114 4.454 4.340 -0.000 0.000 0.208 138 L C 1.035 177.913 176.870 0.013 0.000 1.095 138 L CA 1.696 56.545 54.840 0.015 0.000 0.770 138 L CB -0.233 41.835 42.059 0.015 0.000 0.914 138 L HN 0.240 nan 8.230 nan 0.000 0.439 139 G N -0.359 108.450 108.800 0.014 0.000 2.414 139 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.256 139 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.256 139 G C -0.148 174.759 174.900 0.011 0.000 1.128 139 G CA 0.231 45.338 45.100 0.012 0.000 0.944 139 G HN 0.935 nan 8.290 nan 0.000 0.500 149 G N 0.402 109.212 108.800 0.015 0.000 2.728 149 G HA2 0.402 4.362 3.960 -0.000 0.000 0.294 149 G HA3 0.402 4.362 3.960 -0.000 0.000 0.294 149 G C -0.051 174.855 174.900 0.010 0.000 1.342 149 G CA 0.135 45.242 45.100 0.010 0.000 0.866 149 G HN 1.475 nan 8.290 nan 0.000 0.534 150 T N 0.728 115.284 114.554 0.004 0.000 2.867 150 T HA 0.783 5.133 4.350 -0.000 0.000 0.282 150 T C 0.867 175.565 174.700 -0.003 0.000 1.000 150 T CA 0.473 62.572 62.100 -0.001 0.000 1.042 150 T CB 1.382 70.247 68.868 -0.006 0.000 0.973 150 T HN 1.495 nan 8.240 nan 0.000 0.465 151 R N 1.904 122.399 120.500 -0.010 0.000 2.537 151 R HA 0.342 4.682 4.340 -0.000 0.000 0.280 151 R C 1.507 177.788 176.300 -0.033 0.000 1.058 151 R CA -0.258 55.834 56.100 -0.015 0.000 1.057 151 R CB -0.951 29.331 30.300 -0.030 0.000 0.973 151 R HN 0.688 nan 8.270 nan 0.000 0.438 152 V N 2.663 122.566 119.914 -0.018 0.000 2.317 152 V HA -0.347 3.773 4.120 -0.000 0.000 0.251 152 V C 3.218 179.285 176.094 -0.045 0.000 1.065 152 V CA 2.909 65.198 62.300 -0.019 0.000 1.049 152 V CB -1.323 30.502 31.823 0.003 0.000 0.651 152 V HN 0.923 nan 8.190 nan 0.000 0.450 153 I N 0.284 120.797 120.570 -0.094 0.000 2.335 153 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 153 I C 2.203 178.248 176.117 -0.120 0.000 1.129 153 I CA 3.048 64.256 61.300 -0.153 0.000 1.402 153 I CB -1.715 36.041 38.000 -0.407 0.000 1.069 153 I HN 0.582 nan 8.210 nan 0.000 0.424 154 D N -0.339 119.999 120.400 -0.103 0.000 2.262 154 D HA 0.361 5.001 4.640 -0.000 0.000 0.212 154 D C 2.291 178.567 176.300 -0.040 0.000 0.964 154 D CA 1.158 55.117 54.000 -0.068 0.000 0.875 154 D CB -0.376 40.387 40.800 -0.062 0.000 0.996 154 D HN 0.924 nan 8.370 nan 0.000 0.497 155 A N -0.093 122.707 122.820 -0.033 0.000 2.067 155 A HA 0.589 4.909 4.320 -0.000 0.000 0.217 155 A C 1.911 179.485 177.584 -0.015 0.000 1.156 155 A CA 1.338 53.364 52.037 -0.019 0.000 0.683 155 A CB -0.302 18.690 19.000 -0.014 0.000 0.808 155 A HN 0.832 nan 8.150 nan 0.000 0.455 160 P HA 0.809 nan 4.420 nan 0.000 0.272 160 P C -0.804 176.501 177.300 0.008 0.000 1.223 160 P CA -0.342 62.764 63.100 0.008 0.000 0.784 160 P CB 0.695 32.401 31.700 0.010 0.000 0.923 161 R N 0.605 121.111 120.500 0.010 0.000 2.664 161 R HA 0.285 4.625 4.340 -0.000 0.000 0.260 161 R C -1.408 174.900 176.300 0.014 0.000 1.062 161 R CA -0.783 55.323 56.100 0.010 0.000 0.902 161 R CB 1.173 31.476 30.300 0.006 0.000 1.258 161 R HN 0.299 nan 8.270 nan 0.000 0.465 162 K N 4.401 124.810 120.400 0.015 0.000 2.290 162 K HA 0.231 4.550 4.320 -0.000 0.000 0.250 162 K C 0.122 176.731 176.600 0.015 0.000 1.092 162 K CA -0.558 55.742 56.287 0.020 0.000 1.006 162 K CB 0.655 33.171 32.500 0.027 0.000 1.549 162 K HN 0.446 nan 8.250 nan 0.000 0.436 163 V N 0.926 120.846 119.914 0.009 0.000 3.613 163 V HA 0.569 4.689 4.120 -0.000 0.000 0.283 163 V C -0.268 175.824 176.094 -0.003 0.000 1.052 163 V CA -0.730 61.572 62.300 0.003 0.000 0.937 163 V CB 0.814 32.637 31.823 -0.001 0.000 1.241 163 V HN 0.704 nan 8.190 nan 0.000 0.429 164 R N 0.253 120.747 120.500 -0.009 0.000 2.575 164 R HA 0.561 4.901 4.340 -0.000 0.000 0.293 164 R C -1.263 175.022 176.300 -0.026 0.000 0.983 164 R CA -0.894 55.194 56.100 -0.020 0.000 0.887 164 R CB 1.427 31.719 30.300 -0.013 0.000 1.184 164 R HN 0.547 nan 8.270 nan 0.000 0.445 165 I N 3.830 124.374 120.570 -0.044 0.000 2.664 165 I HA -0.088 4.082 4.170 -0.000 0.000 0.284 165 I C 1.475 177.573 176.117 -0.032 0.000 1.154 165 I CA 0.261 61.535 61.300 -0.042 0.000 1.402 165 I CB 0.670 38.631 38.000 -0.066 0.000 1.395 165 I HN 0.597 nan 8.210 nan 0.000 0.545 166 V N 5.961 125.863 119.914 -0.019 0.000 2.599 166 V HA -0.029 4.091 4.120 -0.000 0.000 0.245 166 V C 0.707 176.792 176.094 -0.015 0.000 1.046 166 V CA 0.992 63.284 62.300 -0.013 0.000 1.065 166 V CB -0.378 31.443 31.823 -0.002 0.000 0.703 166 V HN 0.935 nan 8.190 nan 0.000 0.464 167 Q N -1.650 118.142 119.800 -0.013 0.000 2.479 167 Q HA 0.382 4.722 4.340 -0.000 0.000 0.276 167 Q C -0.519 175.471 176.000 -0.017 0.000 0.989 167 Q CA -0.694 55.099 55.803 -0.018 0.000 0.864 167 Q CB 1.682 30.420 28.738 0.001 0.000 1.444 167 Q HN -0.014 nan 8.270 nan 0.000 0.388 168 I N 0.392 120.935 120.570 -0.044 0.000 2.927 168 I HA 0.029 4.198 4.170 -0.000 0.000 0.268 168 I C 0.027 176.127 176.117 -0.029 0.000 1.153 168 I CA 0.175 61.449 61.300 -0.044 0.000 1.459 168 I CB -0.780 37.159 38.000 -0.102 0.000 1.149 168 I HN 0.871 nan 8.210 nan 0.000 0.443 169 N N 1.846 120.498 118.700 -0.080 0.000 2.758 169 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 169 N C 0.711 176.136 175.510 -0.141 0.000 1.076 169 N CA 0.765 53.738 53.050 -0.129 0.000 0.696 169 N CB -1.028 37.514 38.487 0.093 0.000 0.979 169 N HN 0.479 nan 8.380 nan 0.000 0.550 170 E N 0.288 120.372 120.200 -0.192 0.000 2.204 170 E HA -0.055 4.294 4.350 -0.000 0.000 0.195 170 E C 1.913 178.483 176.600 -0.049 0.000 0.990 170 E CA 0.888 57.192 56.400 -0.160 0.000 0.821 170 E CB 0.198 29.506 29.700 -0.654 0.000 0.750 170 E HN 0.661 nan 8.360 nan 0.000 0.477 171 I N 0.053 120.464 120.570 -0.266 0.000 2.454 171 I HA -0.229 3.941 4.170 -0.000 0.000 0.254 171 I C 0.628 176.626 176.117 -0.198 0.000 1.156 171 I CA 0.944 62.068 61.300 -0.293 0.000 1.433 171 I CB 0.153 37.859 38.000 -0.490 0.000 1.082 171 I HN 0.031 nan 8.210 nan 0.000 0.432 172 F N 0.448 120.441 119.950 0.072 0.000 2.732 172 F HA 0.218 4.744 4.527 -0.000 0.000 0.303 172 F C 0.960 176.805 175.800 0.075 0.000 1.110 172 F CA -0.333 57.704 58.000 0.062 0.000 1.355 172 F CB -0.698 38.330 39.000 0.047 0.000 1.081 172 F HN -0.000 nan 8.300 nan 0.000 0.565 173 Q N 0.273 120.212 119.800 0.231 0.000 2.288 173 Q HA 0.224 4.564 4.340 -0.000 0.000 0.254 173 Q C 1.177 177.240 176.000 0.105 0.000 0.932 173 Q CA 0.030 55.947 55.803 0.191 0.000 0.902 173 Q CB 2.503 31.416 28.738 0.292 0.000 1.203 173 Q HN 0.098 nan 8.270 nan 0.000 0.415 174 V N 0.977 120.919 119.914 0.045 0.000 2.922 174 V HA 0.011 4.131 4.120 -0.000 0.000 0.242 174 V C 0.337 176.394 176.094 -0.062 0.000 1.094 174 V CA 0.804 63.105 62.300 0.003 0.000 1.106 174 V CB 0.350 32.177 31.823 0.006 0.000 0.799 174 V HN 0.574 nan 8.190 nan 0.000 0.474 175 E N 1.643 121.793 120.200 -0.082 0.000 2.130 175 E HA 0.240 4.590 4.350 -0.000 0.000 0.284 175 E C 0.615 177.011 176.600 -0.340 0.000 1.018 175 E CA 0.271 56.582 56.400 -0.148 0.000 0.817 175 E CB 1.351 30.997 29.700 -0.089 0.000 1.078 175 E HN 0.496 nan 8.360 nan 0.000 0.396 176 T N -0.892 113.375 114.554 -0.479 0.000 3.134 176 T HA 0.092 4.442 4.350 -0.000 0.000 0.260 176 T C 0.468 174.767 174.700 -0.668 0.000 1.027 176 T CA -0.235 61.249 62.100 -1.026 0.000 0.913 176 T CB -0.020 68.347 68.868 -0.835 0.000 1.046 176 T HN 0.079 nan 8.240 nan 0.000 0.553 177 D N 2.249 122.450 120.400 -0.330 0.000 2.144 177 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 177 D C 2.020 178.275 176.300 -0.075 0.000 0.984 177 D CA 1.050 54.956 54.000 -0.156 0.000 0.834 177 D CB -0.094 40.650 40.800 -0.095 0.000 0.955 177 D HN 0.497 nan 8.370 nan 0.000 0.465 178 Q N -0.700 119.072 119.800 -0.046 0.000 2.360 178 Q HA 0.048 4.387 4.340 -0.000 0.000 0.202 178 Q C 0.936 177.066 176.000 0.216 0.000 0.915 178 Q CA -0.152 55.695 55.803 0.073 0.000 0.943 178 Q CB 0.235 29.021 28.738 0.080 0.000 1.064 178 Q HN 0.251 nan 8.270 nan 0.000 0.511 179 F N 1.365 121.317 119.950 0.004 0.000 2.069 179 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 179 F C 2.596 178.397 175.800 0.001 0.000 1.113 179 F CA 1.810 59.810 58.000 -0.001 0.000 1.214 179 F CB -1.269 37.728 39.000 -0.005 0.000 0.978 179 F HN 0.145 nan 8.300 nan 0.000 0.474 180 T N -1.726 112.959 114.554 0.218 0.000 2.904 180 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 180 T C 1.845 176.597 174.700 0.086 0.000 1.059 180 T CA 1.070 63.240 62.100 0.117 0.000 1.137 180 T CB -0.574 68.344 68.868 0.084 0.000 0.879 180 T HN 0.308 nan 8.240 nan 0.000 0.467 181 Q N 0.649 120.501 119.800 0.087 0.000 2.181 181 Q HA -0.055 4.285 4.340 -0.000 0.000 0.205 181 Q C 2.159 178.201 176.000 0.069 0.000 0.980 181 Q CA 1.107 56.950 55.803 0.066 0.000 0.862 181 Q CB -0.330 28.444 28.738 0.060 0.000 0.905 181 Q HN 0.562 nan 8.270 nan 0.000 0.429 182 L N -0.112 121.161 121.223 0.083 0.000 2.049 182 L HA -0.150 4.190 4.340 -0.000 0.000 0.203 182 L C 2.355 179.252 176.870 0.045 0.000 1.074 182 L CA 0.663 55.539 54.840 0.059 0.000 0.749 182 L CB -0.334 41.757 42.059 0.053 0.000 0.907 182 L HN 0.263 nan 8.230 nan 0.000 0.439 183 L N -0.256 120.994 121.223 0.045 0.000 2.187 183 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 183 L C 2.110 179.006 176.870 0.043 0.000 1.100 183 L CA 0.934 55.793 54.840 0.032 0.000 0.765 183 L CB -0.594 41.483 42.059 0.030 0.000 0.904 183 L HN 0.335 nan 8.230 nan 0.000 0.437 184 D N 0.333 120.763 120.400 0.050 0.000 2.077 184 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 184 D C 2.214 178.550 176.300 0.061 0.000 0.986 184 D CA 1.560 55.588 54.000 0.047 0.000 0.829 184 D CB -0.153 40.672 40.800 0.043 0.000 0.983 184 D HN 0.247 nan 8.370 nan 0.000 0.453 185 A N 0.331 123.197 122.820 0.077 0.000 2.178 185 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 185 A C -0.044 177.675 177.584 0.225 0.000 1.157 185 A CA 1.094 53.204 52.037 0.122 0.000 0.689 185 A CB -0.220 18.855 19.000 0.125 0.000 0.787 185 A HN 0.191 nan 8.150 nan 0.000 0.465 186 D N -1.645 118.843 120.400 0.148 0.000 2.778 186 D HA -0.120 4.520 4.640 -0.000 0.000 0.246 186 D C -0.604 175.727 176.300 0.052 0.000 1.107 186 D CA 0.903 54.991 54.000 0.146 0.000 0.732 186 D CB -1.561 39.364 40.800 0.208 0.000 1.055 186 D HN 0.547 nan 8.370 nan 0.000 0.429 187 I N 0.886 121.430 120.570 -0.043 0.000 2.355 187 I HA 0.439 4.609 4.170 -0.000 0.000 0.288 187 I C 0.906 176.952 176.117 -0.117 0.000 0.999 187 I CA -0.349 60.845 61.300 -0.178 0.000 1.163 187 I CB 1.141 39.075 38.000 -0.109 0.000 1.316 187 I HN -0.058 nan 8.210 nan 0.000 0.454 188 R N 3.490 123.907 120.500 -0.138 0.000 3.142 188 R HA 0.514 4.853 4.340 -0.000 0.000 0.260 188 R C -1.272 174.972 176.300 -0.094 0.000 1.129 188 R CA -1.035 55.006 56.100 -0.099 0.000 0.976 188 R CB 1.032 31.286 30.300 -0.076 0.000 1.396 188 R HN 0.112 nan 8.270 nan 0.000 0.434 189 V N 1.784 121.654 119.914 -0.074 0.000 2.485 189 V HA 0.224 4.343 4.120 -0.000 0.000 0.287 189 V C 1.169 177.232 176.094 -0.053 0.000 1.022 189 V CA 1.800 64.064 62.300 -0.059 0.000 1.067 189 V CB 0.333 32.126 31.823 -0.050 0.000 0.967 189 V HN 1.066 nan 8.190 nan 0.000 0.479 190 G N 4.044 112.814 108.800 -0.049 0.000 2.175 190 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 190 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 190 G C 0.321 175.190 174.900 -0.052 0.000 0.982 190 G CA 0.065 45.142 45.100 -0.039 0.000 0.641 190 G HN 0.717 nan 8.290 nan 0.000 0.527 191 S N 1.307 116.947 115.700 -0.099 0.000 2.430 191 S HA 0.451 4.921 4.470 -0.000 0.000 0.282 191 S C 0.253 174.767 174.600 -0.144 0.000 1.186 191 S CA -0.225 57.866 58.200 -0.181 0.000 1.060 191 S CB 1.162 64.147 63.200 -0.358 0.000 0.966 191 S HN 0.426 nan 8.310 nan 0.000 0.501 192 E N 2.282 122.454 120.200 -0.046 0.000 2.415 192 E HA 0.289 4.639 4.350 -0.000 0.000 0.263 192 E C 0.059 176.685 176.600 0.043 0.000 0.995 192 E CA -0.022 56.387 56.400 0.014 0.000 0.915 192 E CB 0.468 30.204 29.700 0.060 0.000 0.951 192 E HN 0.452 nan 8.360 nan 0.000 0.449 193 V N -0.401 119.529 119.914 0.025 0.000 3.114 193 V HA 0.541 4.661 4.120 -0.000 0.000 0.308 193 V C -0.663 175.459 176.094 0.046 0.000 1.168 193 V CA -1.055 61.276 62.300 0.053 0.000 1.015 193 V CB 2.307 34.126 31.823 -0.008 0.000 1.050 193 V HN 0.540 nan 8.190 nan 0.000 0.433 194 E N 2.915 123.148 120.200 0.055 0.000 2.114 194 E HA 0.589 4.939 4.350 -0.000 0.000 0.266 194 E C -0.551 176.066 176.600 0.029 0.000 0.896 194 E CA -0.530 55.892 56.400 0.037 0.000 0.750 194 E CB 2.034 31.755 29.700 0.036 0.000 1.121 194 E HN 0.789 nan 8.360 nan 0.000 0.413 195 I N -0.190 120.392 120.570 0.020 0.000 2.918 195 I HA 0.735 4.905 4.170 -0.000 0.000 0.316 195 I C -0.305 175.819 176.117 0.013 0.000 1.001 195 I CA -1.091 60.219 61.300 0.016 0.000 1.142 195 I CB 1.635 39.641 38.000 0.010 0.000 1.356 195 I HN 0.241 nan 8.210 nan 0.000 0.524 196 V N 2.028 121.950 119.914 0.012 0.000 2.859 196 V HA 0.180 4.300 4.120 -0.000 0.000 0.276 196 V C -1.759 174.341 176.094 0.010 0.000 1.496 196 V CA -0.386 61.919 62.300 0.010 0.000 0.929 196 V CB 1.731 33.561 31.823 0.011 0.000 1.147 196 V HN 1.001 nan 8.190 nan 0.000 0.449 197 D N 5.392 125.796 120.400 0.006 0.000 2.325 197 D HA 0.776 5.416 4.640 -0.000 0.000 0.251 197 D C 0.131 176.436 176.300 0.008 0.000 1.196 197 D CA 0.904 54.908 54.000 0.007 0.000 0.866 197 D CB 0.883 41.684 40.800 0.002 0.000 1.101 197 D HN 1.107 nan 8.370 nan 0.000 0.476 202 I N 2.743 123.329 120.570 0.026 0.000 2.668 202 I HA 0.355 4.524 4.170 -0.000 0.000 0.285 202 I C -0.154 175.979 176.117 0.027 0.000 1.168 202 I CA 0.873 62.187 61.300 0.023 0.000 1.424 202 I CB 0.820 38.834 38.000 0.023 0.000 1.377 202 I HN 0.663 nan 8.210 nan 0.000 0.560 203 T N 7.573 122.141 114.554 0.024 0.000 2.840 203 T HA 0.530 4.880 4.350 -0.000 0.000 0.287 203 T C -0.530 174.187 174.700 0.028 0.000 0.991 203 T CA -0.613 61.503 62.100 0.027 0.000 0.964 203 T CB 1.137 70.019 68.868 0.024 0.000 0.954 203 T HN 0.290 nan 8.240 nan 0.000 0.438 204 L N 1.202 122.444 121.223 0.033 0.000 2.295 204 L HA 0.722 5.062 4.340 -0.000 0.000 0.281 204 L C 0.157 177.059 176.870 0.053 0.000 1.018 204 L CA -0.801 54.060 54.840 0.035 0.000 0.841 204 L CB 0.561 42.635 42.059 0.025 0.000 1.218 204 L HN 0.354 nan 8.230 nan 0.000 0.424 205 S N 1.704 117.439 115.700 0.060 0.000 2.610 205 S HA 0.703 5.173 4.470 -0.000 0.000 0.273 205 S C -0.620 174.067 174.600 0.146 0.000 1.274 205 S CA -0.278 57.969 58.200 0.079 0.000 1.023 205 S CB 0.651 63.881 63.200 0.050 0.000 0.962 205 S HN 0.877 nan 8.310 nan 0.000 0.523 206 H N 0.600 119.675 119.070 0.008 0.000 3.057 206 H HA 0.255 4.811 4.556 -0.000 0.000 0.308 206 H C -0.514 174.818 175.328 0.006 0.000 1.276 206 H CA -0.302 55.749 56.048 0.006 0.000 1.325 206 H CB 0.111 29.877 29.762 0.006 0.000 1.963 206 H HN 0.503 nan 8.280 nan 0.000 0.524 207 N N 2.303 120.648 118.700 -0.591 0.000 2.693 207 N HA -0.183 4.556 4.740 -0.000 0.000 0.249 207 N C 1.181 176.608 175.510 -0.139 0.000 1.119 207 N CA 2.524 55.358 53.050 -0.361 0.000 0.717 207 N CB -1.267 37.075 38.487 -0.243 0.000 1.071 207 N HN 1.329 nan 8.380 nan 0.000 0.555 208 G N -2.241 106.501 108.800 -0.097 0.000 2.267 208 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.257 208 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.257 208 G C 0.290 175.183 174.900 -0.013 0.000 0.998 208 G CA 0.975 46.050 45.100 -0.042 0.000 0.620 208 G HN 0.485 nan 8.290 nan 0.000 0.529 209 K N 1.302 121.701 120.400 -0.002 0.000 2.295 209 K HA 0.534 4.854 4.320 -0.000 0.000 0.270 209 K C -0.659 175.966 176.600 0.041 0.000 1.011 209 K CA 0.013 56.316 56.287 0.026 0.000 0.953 209 K CB 0.664 33.192 32.500 0.046 0.000 0.956 209 K HN 0.215 nan 8.250 nan 0.000 0.477 210 D N 1.173 121.595 120.400 0.036 0.000 2.453 210 D HA 0.206 4.846 4.640 -0.000 0.000 0.238 210 D C -1.245 175.078 176.300 0.038 0.000 1.088 210 D CA -0.334 53.687 54.000 0.036 0.000 0.854 210 D CB 1.110 41.926 40.800 0.026 0.000 1.076 210 D HN 0.012 nan 8.370 nan 0.000 0.533 211 V N 2.688 122.629 119.914 0.045 0.000 2.304 211 V HA 0.199 4.319 4.120 -0.000 0.000 0.269 211 V C 0.393 176.511 176.094 0.039 0.000 1.036 211 V CA -0.805 61.521 62.300 0.044 0.000 0.840 211 V CB 0.905 32.758 31.823 0.050 0.000 1.036 211 V HN 0.439 nan 8.190 nan 0.000 0.466 212 E N 5.072 125.292 120.200 0.034 0.000 2.129 212 E HA 0.354 4.704 4.350 -0.000 0.000 0.283 212 E C -0.441 176.181 176.600 0.036 0.000 1.080 212 E CA -0.366 56.053 56.400 0.032 0.000 0.867 212 E CB 0.617 30.332 29.700 0.026 0.000 1.056 212 E HN 0.613 nan 8.360 nan 0.000 0.404 213 L N 4.280 125.527 121.223 0.041 0.000 2.475 213 L HA 0.324 4.664 4.340 -0.000 0.000 0.253 213 L C 0.249 177.149 176.870 0.050 0.000 1.198 213 L CA -0.578 54.292 54.840 0.050 0.000 0.814 213 L CB 0.403 42.497 42.059 0.058 0.000 1.134 213 L HN 0.524 nan 8.230 nan 0.000 0.478 214 L N -0.278 120.979 121.223 0.056 0.000 2.313 214 L HA 0.312 4.652 4.340 -0.000 0.000 0.268 214 L C 0.810 177.726 176.870 0.076 0.000 1.010 214 L CA -0.855 54.016 54.840 0.050 0.000 0.814 214 L CB 1.288 43.365 42.059 0.030 0.000 1.304 214 L HN 0.543 nan 8.230 nan 0.000 0.441 215 D N 0.629 121.069 120.400 0.066 0.000 2.160 215 D HA -0.221 4.419 4.640 -0.000 0.000 0.189 215 D C 1.349 177.693 176.300 0.073 0.000 1.003 215 D CA 2.068 56.120 54.000 0.087 0.000 0.846 215 D CB -0.012 40.777 40.800 -0.018 0.000 0.949 215 D HN 0.636 nan 8.370 nan 0.000 0.446 216 D N -0.003 120.396 120.400 -0.002 0.000 2.116 216 D HA -0.121 4.519 4.640 -0.000 0.000 0.193 216 D C 2.204 178.570 176.300 0.110 0.000 0.998 216 D CA 0.640 54.647 54.000 0.011 0.000 0.836 216 D CB -0.200 40.607 40.800 0.012 0.000 0.951 216 D HN 0.143 nan 8.370 nan 0.000 0.449 217 L N 0.135 121.429 121.223 0.118 0.000 2.156 217 L HA -0.039 4.300 4.340 -0.000 0.000 0.208 217 L C 2.335 179.289 176.870 0.141 0.000 1.095 217 L CA 0.593 55.514 54.840 0.135 0.000 0.770 217 L CB -0.251 41.882 42.059 0.123 0.000 0.914 217 L HN 0.053 nan 8.230 nan 0.000 0.439 218 A N -0.652 122.267 122.820 0.165 0.000 1.972 218 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 218 A C 1.817 179.485 177.584 0.139 0.000 1.169 218 A CA 1.601 53.728 52.037 0.150 0.000 0.635 218 A CB -0.624 18.479 19.000 0.172 0.000 0.810 218 A HN 0.445 nan 8.150 nan 0.000 0.446 219 H N -0.756 118.339 119.070 0.041 0.000 2.544 219 H HA 0.067 4.623 4.556 -0.000 0.000 0.269 219 H C 2.063 177.423 175.328 0.054 0.000 0.970 219 H CA 1.590 57.661 56.048 0.039 0.000 1.219 219 H CB 0.138 29.919 29.762 0.031 0.000 1.421 219 H HN 0.633 nan 8.280 nan 0.000 0.555 220 T N -2.126 112.543 114.554 0.191 0.000 2.990 220 T HA 0.220 4.569 4.350 -0.000 0.000 0.249 220 T C 0.869 175.641 174.700 0.120 0.000 1.039 220 T CA -0.151 62.051 62.100 0.170 0.000 1.036 220 T CB 0.316 69.316 68.868 0.219 0.000 0.994 220 T HN 0.033 nan 8.240 nan 0.000 0.489 221 I N 3.156 123.779 120.570 0.089 0.000 2.421 221 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 221 I C 0.061 176.200 176.117 0.035 0.000 1.089 221 I CA -0.345 60.986 61.300 0.052 0.000 1.354 221 I CB 0.375 38.398 38.000 0.040 0.000 1.413 221 I HN -0.008 nan 8.210 nan 0.000 0.513 222 R N 7.663 128.180 120.500 0.030 0.000 2.255 222 R HA 0.560 4.899 4.340 -0.000 0.000 0.326 222 R C -0.335 175.969 176.300 0.006 0.000 0.986 222 R CA -0.659 55.453 56.100 0.020 0.000 0.847 222 R CB 1.672 31.990 30.300 0.029 0.000 1.111 222 R HN 0.553 nan 8.270 nan 0.000 0.452 223 I N -1.925 118.646 120.570 0.001 0.000 2.910 223 I HA 0.698 4.868 4.170 -0.000 0.000 0.310 223 I C -0.069 176.047 176.117 -0.002 0.000 1.043 223 I CA -0.928 60.369 61.300 -0.004 0.000 1.053 223 I CB 1.351 39.347 38.000 -0.007 0.000 1.242 223 I HN 0.633 nan 8.210 nan 0.000 0.452 224 E N 1.977 122.175 120.200 -0.003 0.000 2.264 224 E HA 0.687 5.037 4.350 -0.000 0.000 0.260 224 E C -0.042 176.558 176.600 -0.001 0.000 0.961 224 E CA -0.205 56.195 56.400 -0.001 0.000 0.834 224 E CB 0.550 30.250 29.700 -0.000 0.000 1.230 224 E HN 1.092 nan 8.360 nan 0.000 0.412 225 E N 0.000 120.201 120.200 0.001 0.000 2.725 225 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 225 E CA 0.000 56.401 56.400 0.002 0.000 0.976 225 E CB 0.000 29.701 29.700 0.002 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440