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 1re3_1_B DATA FIRST_RESID 165 DATA SEQUENCE LRVLRSILEN LRSKIQKLES DVSAQMEYCR TPCTVScNIP VVSGKEcEEI DATA SEQUENCE IRKGGETSEM YLIQPDSSVK PYRVYcDMNT ENGGWTVIQN RQDGSVDFGR DATA SEQUENCE KWDPYKQGFG NVATNTDGKN YcGLPGEYWL GNDKISQLTR MGPTELLIEM DATA SEQUENCE EDWKGDKVKA HYGGFTVQNE ANKYQISVNK YRGTAGNALM DGASQLMGEN DATA SEQUENCE RTMTIHNGMF FSTYDRDNDG WLTSDPRKQc SKEAGGGWWY NRcHAANPNG DATA SEQUENCE RYYWGGQYTW DMAKHGTDDG VVWMNWKGSW YSMRKMSMKI RPFF 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 165 L HA 0.000 nan 4.340 nan 0.000 0.249 165 L C 0.000 176.869 176.870 -0.002 0.000 1.165 165 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 165 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 166 R N -0.136 120.362 120.500 -0.002 0.000 2.334 166 R HA 0.183 4.523 4.340 0.000 0.000 0.216 166 R C 1.666 177.964 176.300 -0.003 0.000 0.905 166 R CA 0.820 56.919 56.100 -0.002 0.000 1.064 166 R CB 0.592 30.891 30.300 -0.002 0.000 1.046 166 R HN 0.341 nan 8.270 nan 0.000 0.508 167 V N -1.197 118.716 119.914 -0.003 0.000 3.573 167 V HA 0.006 4.126 4.120 0.000 0.000 0.270 167 V C 1.577 177.668 176.094 -0.004 0.000 1.221 167 V CA 0.659 62.956 62.300 -0.004 0.000 1.163 167 V CB -0.262 31.558 31.823 -0.004 0.000 0.847 167 V HN 0.110 nan 8.190 nan 0.000 0.468 168 L N 0.901 122.122 121.223 -0.003 0.000 2.376 168 L HA 0.131 4.471 4.340 0.000 0.000 0.219 168 L C 2.493 179.361 176.870 -0.004 0.000 1.133 168 L CA 1.790 56.628 54.840 -0.003 0.000 0.816 168 L CB -0.745 41.313 42.059 -0.002 0.000 0.933 168 L HN 0.412 nan 8.230 nan 0.000 0.449 169 R N -1.405 119.093 120.500 -0.004 0.000 2.092 169 R HA -0.132 4.208 4.340 0.000 0.000 0.231 169 R C 2.322 178.618 176.300 -0.005 0.000 1.119 169 R CA 1.390 57.488 56.100 -0.004 0.000 0.970 169 R CB -0.350 29.948 30.300 -0.004 0.000 0.864 169 R HN 0.391 nan 8.270 nan 0.000 0.440 170 S N 0.094 115.790 115.700 -0.006 0.000 2.447 170 S HA -0.024 4.446 4.470 0.000 0.000 0.233 170 S C 1.779 176.374 174.600 -0.008 0.000 1.006 170 S CA 0.643 58.839 58.200 -0.007 0.000 0.957 170 S CB -0.107 63.089 63.200 -0.007 0.000 0.773 170 S HN 0.287 nan 8.310 nan 0.000 0.507 171 I N 1.535 122.100 120.570 -0.008 0.000 2.162 171 I HA -0.057 4.113 4.170 0.000 0.000 0.238 171 I C 2.173 178.284 176.117 -0.009 0.000 1.076 171 I CA 0.914 62.209 61.300 -0.009 0.000 1.353 171 I CB -1.377 36.619 38.000 -0.008 0.000 1.063 171 I HN 0.318 nan 8.210 nan 0.000 0.408 172 L N 0.651 121.869 121.223 -0.008 0.000 2.079 172 L HA -0.183 4.157 4.340 0.000 0.000 0.210 172 L C 2.587 179.452 176.870 -0.009 0.000 1.081 172 L CA 1.648 56.483 54.840 -0.007 0.000 0.752 172 L CB -1.280 40.775 42.059 -0.006 0.000 0.896 172 L HN 0.325 nan 8.230 nan 0.000 0.433 173 E N -0.203 119.992 120.200 -0.008 0.000 2.051 173 E HA -0.237 4.113 4.350 0.000 0.000 0.192 173 E C 1.901 178.494 176.600 -0.011 0.000 0.991 173 E CA 1.234 57.629 56.400 -0.009 0.000 0.799 173 E CB -0.370 29.325 29.700 -0.008 0.000 0.748 173 E HN 0.489 nan 8.360 nan 0.000 0.449 174 N N 0.926 119.619 118.700 -0.011 0.000 2.069 174 N HA -0.138 4.603 4.740 0.000 0.000 0.191 174 N C 1.982 177.483 175.510 -0.015 0.000 1.031 174 N CA 1.093 54.135 53.050 -0.013 0.000 0.852 174 N CB -0.242 38.236 38.487 -0.014 0.000 1.018 174 N HN 0.065 nan 8.380 nan 0.000 0.423 175 L N -0.100 121.114 121.223 -0.015 0.000 2.017 175 L HA -0.099 4.241 4.340 0.000 0.000 0.208 175 L C 2.702 179.563 176.870 -0.015 0.000 1.073 175 L CA 1.163 55.993 54.840 -0.016 0.000 0.745 175 L CB -0.506 41.544 42.059 -0.014 0.000 0.894 175 L HN 0.272 nan 8.230 nan 0.000 0.432 176 R N -0.352 120.140 120.500 -0.013 0.000 2.105 176 R HA -0.186 4.154 4.340 0.000 0.000 0.239 176 R C 2.574 178.865 176.300 -0.014 0.000 1.135 176 R CA 1.681 57.773 56.100 -0.013 0.000 0.967 176 R CB -0.164 30.130 30.300 -0.011 0.000 0.861 176 R HN 0.185 nan 8.270 nan 0.000 0.442 177 S N 0.185 115.876 115.700 -0.015 0.000 2.383 177 S HA -0.082 4.388 4.470 0.000 0.000 0.227 177 S C 1.663 176.252 174.600 -0.018 0.000 1.026 177 S CA 0.999 59.189 58.200 -0.016 0.000 0.981 177 S CB -0.007 63.184 63.200 -0.015 0.000 0.818 177 S HN 0.252 nan 8.310 nan 0.000 0.472 178 K N 1.072 121.460 120.400 -0.019 0.000 2.103 178 K HA -0.012 4.309 4.320 0.000 0.000 0.207 178 K C 1.973 178.559 176.600 -0.023 0.000 1.048 178 K CA 1.226 57.500 56.287 -0.022 0.000 0.930 178 K CB -0.651 31.835 32.500 -0.023 0.000 0.716 178 K HN 0.502 nan 8.250 nan 0.000 0.444 179 I N 1.210 121.767 120.570 -0.021 0.000 2.286 179 I HA -0.292 3.878 4.170 0.000 0.000 0.248 179 I C 2.474 178.578 176.117 -0.023 0.000 1.115 179 I CA 1.162 62.449 61.300 -0.021 0.000 1.392 179 I CB -0.270 37.719 38.000 -0.018 0.000 1.065 179 I HN 0.213 nan 8.210 nan 0.000 0.418 180 Q N 0.603 120.390 119.800 -0.022 0.000 2.096 180 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 180 Q C 2.175 178.159 176.000 -0.027 0.000 0.982 180 Q CA 1.694 57.484 55.803 -0.023 0.000 0.850 180 Q CB -0.116 28.610 28.738 -0.020 0.000 0.901 180 Q HN 0.234 nan 8.270 nan 0.000 0.422 181 K N 1.133 121.517 120.400 -0.026 0.000 1.985 181 K HA -0.125 4.195 4.320 0.000 0.000 0.210 181 K C 1.806 178.386 176.600 -0.034 0.000 1.047 181 K CA 1.303 57.572 56.287 -0.029 0.000 0.932 181 K CB -0.495 31.989 32.500 -0.028 0.000 0.716 181 K HN 0.128 nan 8.250 nan 0.000 0.439 182 L N 0.665 121.869 121.223 -0.032 0.000 2.043 182 L HA -0.245 4.096 4.340 0.000 0.000 0.212 182 L C 2.428 179.277 176.870 -0.037 0.000 1.075 182 L CA 1.823 56.642 54.840 -0.034 0.000 0.752 182 L CB -0.523 41.518 42.059 -0.031 0.000 0.891 182 L HN 0.389 nan 8.230 nan 0.000 0.432 183 E N -0.765 119.415 120.200 -0.034 0.000 2.077 183 E HA -0.212 4.138 4.350 0.000 0.000 0.193 183 E C 2.366 178.939 176.600 -0.045 0.000 0.989 183 E CA 1.405 57.783 56.400 -0.036 0.000 0.800 183 E CB -0.058 29.624 29.700 -0.031 0.000 0.746 183 E HN 0.295 nan 8.360 nan 0.000 0.452 184 S N 0.528 116.200 115.700 -0.046 0.000 2.355 184 S HA -0.173 4.297 4.470 0.000 0.000 0.222 184 S C 1.523 176.078 174.600 -0.074 0.000 1.031 184 S CA 1.395 59.561 58.200 -0.058 0.000 0.993 184 S CB -0.213 62.958 63.200 -0.049 0.000 0.859 184 S HN 0.170 nan 8.310 nan 0.000 0.453 185 D N 0.885 121.248 120.400 -0.062 0.000 2.087 185 D HA -0.095 4.545 4.640 0.000 0.000 0.192 185 D C 2.120 178.375 176.300 -0.076 0.000 0.993 185 D CA 1.396 55.357 54.000 -0.065 0.000 0.828 185 D CB -0.818 39.954 40.800 -0.046 0.000 0.968 185 D HN 0.280 nan 8.370 nan 0.000 0.448 186 V N 0.677 120.554 119.914 -0.061 0.000 2.392 186 V HA -0.240 3.880 4.120 0.000 0.000 0.249 186 V C 2.605 178.653 176.094 -0.076 0.000 1.059 186 V CA 1.907 64.173 62.300 -0.056 0.000 1.051 186 V CB -0.544 31.253 31.823 -0.044 0.000 0.658 186 V HN 0.185 nan 8.190 nan 0.000 0.455 187 S N -0.468 115.180 115.700 -0.086 0.000 2.348 187 S HA -0.180 4.290 4.470 0.000 0.000 0.221 187 S C 2.192 176.691 174.600 -0.168 0.000 1.033 187 S CA 1.596 59.735 58.200 -0.102 0.000 1.010 187 S CB -0.365 62.783 63.200 -0.088 0.000 0.891 187 S HN 0.625 nan 8.310 nan 0.000 0.442 188 A N 0.868 123.550 122.820 -0.229 0.000 1.873 188 A HA -0.198 4.122 4.320 0.000 0.000 0.218 188 A C 2.143 179.365 177.584 -0.603 0.000 1.193 188 A CA 2.249 54.013 52.037 -0.454 0.000 0.629 188 A CB -1.214 17.526 19.000 -0.434 0.000 0.826 188 A HN 0.596 nan 8.150 nan 0.000 0.447 189 Q N -1.225 118.397 119.800 -0.296 0.000 2.096 189 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 189 Q C 1.968 177.945 176.000 -0.038 0.000 0.982 189 Q CA 2.245 58.002 55.803 -0.077 0.000 0.850 189 Q CB -0.425 28.318 28.738 0.008 0.000 0.901 189 Q HN 0.577 nan 8.270 nan 0.000 0.422 190 M N -0.026 119.530 119.600 -0.074 0.000 2.159 190 M HA -0.129 4.351 4.480 0.000 0.000 0.263 190 M C 1.588 177.867 176.300 -0.035 0.000 1.063 190 M CA 1.776 57.053 55.300 -0.039 0.000 1.110 190 M CB -0.251 32.322 32.600 -0.046 0.000 1.374 190 M HN 0.192 nan 8.290 nan 0.000 0.411 191 E N -0.853 119.286 120.200 -0.101 0.000 2.072 191 E HA -0.150 4.200 4.350 0.000 0.000 0.190 191 E C 1.691 178.318 176.600 0.045 0.000 0.982 191 E CA 1.563 57.918 56.400 -0.074 0.000 0.803 191 E CB -0.479 29.123 29.700 -0.164 0.000 0.755 191 E HN 0.620 nan 8.360 nan 0.000 0.453 192 Y N -0.517 119.777 120.300 -0.011 0.000 2.333 192 Y HA -0.132 4.418 4.550 0.000 0.000 0.290 192 Y C 2.283 178.178 175.900 -0.009 0.000 1.144 192 Y CA 0.419 58.513 58.100 -0.010 0.000 1.228 192 Y CB -0.804 37.648 38.460 -0.013 0.000 0.985 192 Y HN 0.170 nan 8.280 nan 0.000 0.542 193 C N -0.175 119.214 119.300 0.149 0.000 2.576 193 C HA 0.040 4.500 4.460 0.000 0.000 0.267 193 C C 2.665 177.686 174.990 0.052 0.000 1.364 193 C CA -0.157 58.909 59.018 0.080 0.000 1.723 193 C CB -1.552 26.220 27.740 0.054 0.000 1.778 193 C HN 0.449 nan 8.230 nan 0.000 0.572 194 R N 0.962 121.495 120.500 0.056 0.000 2.152 194 R HA -0.094 4.246 4.340 0.000 0.000 0.232 194 R C 0.808 177.127 176.300 0.032 0.000 1.117 194 R CA 1.305 57.427 56.100 0.036 0.000 0.981 194 R CB 0.023 30.345 30.300 0.037 0.000 0.870 194 R HN 0.479 nan 8.270 nan 0.000 0.451 195 T N 0.766 115.343 114.554 0.039 0.000 2.893 195 T HA 0.509 4.859 4.350 0.000 0.000 0.293 195 T C -2.698 172.015 174.700 0.021 0.000 1.027 195 T CA -2.095 60.020 62.100 0.025 0.000 0.988 195 T CB 1.922 70.803 68.868 0.022 0.000 1.043 195 T HN 0.084 nan 8.240 nan 0.000 0.461 196 P HA 0.463 nan 4.420 nan 0.000 0.280 196 P C -0.237 177.063 177.300 0.000 0.000 1.272 196 P CA -0.547 62.559 63.100 0.009 0.000 0.819 196 P CB 0.438 32.143 31.700 0.008 0.000 1.122 197 C N -0.599 118.699 119.300 -0.002 0.000 2.534 197 C HA 0.787 5.248 4.460 0.000 0.000 0.385 197 C C 0.740 175.726 174.990 -0.007 0.000 1.264 197 C CA -0.228 58.785 59.018 -0.009 0.000 2.342 197 C CB -0.139 27.596 27.740 -0.008 0.000 2.564 197 C HN 0.743 nan 8.230 nan 0.000 0.603 198 T N -0.465 114.083 114.554 -0.011 0.000 2.916 198 T HA 0.820 5.170 4.350 0.000 0.000 0.292 198 T C -0.481 174.212 174.700 -0.012 0.000 1.064 198 T CA -0.263 61.832 62.100 -0.009 0.000 1.011 198 T CB 1.240 70.102 68.868 -0.010 0.000 1.152 198 T HN 2.071 nan 8.240 nan 0.000 0.510 199 V N -1.985 117.923 119.914 -0.010 0.000 3.159 199 V HA 0.901 5.021 4.120 0.000 0.000 0.308 199 V C -0.748 175.339 176.094 -0.011 0.000 1.190 199 V CA -0.996 61.296 62.300 -0.012 0.000 1.037 199 V CB 1.956 33.774 31.823 -0.009 0.000 1.060 199 V HN 1.018 nan 8.190 nan 0.000 0.437 200 S N 0.796 116.488 115.700 -0.013 0.000 2.259 200 S HA 0.340 4.811 4.470 0.000 0.000 0.181 200 S C -0.480 174.117 174.600 -0.005 0.000 1.589 200 S CA -0.352 57.842 58.200 -0.009 0.000 1.234 200 S CB 0.468 63.660 63.200 -0.013 0.000 1.119 200 S HN 0.902 nan 8.310 nan 0.000 0.458 201 c N 3.781 122.382 118.600 0.001 0.000 2.158 201 c HA 0.323 4.893 4.570 0.000 0.000 0.350 201 c C 0.843 174.938 174.090 0.010 0.000 1.064 201 c CA -1.477 54.858 56.329 0.011 0.000 1.507 201 c CB -1.835 40.681 42.510 0.009 0.000 1.934 201 c HN 0.642 nan 8.230 nan 0.000 0.479 202 N N 2.299 121.012 118.700 0.021 0.000 2.492 202 N HA 0.200 4.940 4.740 0.000 0.000 0.262 202 N C -0.108 175.397 175.510 -0.009 0.000 1.202 202 N CA 0.266 53.323 53.050 0.013 0.000 0.926 202 N CB 0.867 39.371 38.487 0.028 0.000 1.078 202 N HN 0.571 nan 8.380 nan 0.000 0.454 203 I N 3.244 123.800 120.570 -0.024 0.000 2.416 203 I HA 0.153 4.323 4.170 0.000 0.000 0.288 203 I C -1.716 174.355 176.117 -0.077 0.000 1.051 203 I CA -1.648 59.622 61.300 -0.050 0.000 1.375 203 I CB 0.369 38.353 38.000 -0.027 0.000 1.407 203 I HN 0.189 nan 8.210 nan 0.000 0.516 204 P HA 0.006 nan 4.420 nan 0.000 0.265 204 P C 0.904 178.174 177.300 -0.050 0.000 1.193 204 P CA -0.191 62.809 63.100 -0.167 0.000 0.765 204 P CB 0.781 32.250 31.700 -0.385 0.000 0.823 205 V N 3.016 122.910 119.914 -0.034 0.000 2.343 205 V HA -0.123 3.997 4.120 0.000 0.000 0.247 205 V C 1.354 177.458 176.094 0.017 0.000 1.051 205 V CA 1.176 63.471 62.300 -0.009 0.000 1.036 205 V CB -0.259 31.555 31.823 -0.015 0.000 0.654 205 V HN 0.424 nan 8.190 nan 0.000 0.451 206 V N 0.698 120.639 119.914 0.044 0.000 2.529 206 V HA 0.376 4.496 4.120 0.000 0.000 0.292 206 V C 0.144 176.289 176.094 0.084 0.000 1.028 206 V CA 0.819 63.152 62.300 0.055 0.000 1.074 206 V CB 1.169 33.030 31.823 0.063 0.000 0.958 206 V HN 0.453 nan 8.190 nan 0.000 0.481 207 S N 3.771 119.483 115.700 0.021 0.000 2.661 207 S HA 1.004 5.474 4.470 0.000 0.000 0.285 207 S C -0.306 174.266 174.600 -0.047 0.000 1.138 207 S CA 0.115 58.314 58.200 -0.001 0.000 0.855 207 S CB 1.878 65.075 63.200 -0.004 0.000 1.136 207 S HN 1.523 nan 8.310 nan 0.000 0.484 208 G N 0.958 109.716 108.800 -0.071 0.000 2.489 208 G HA2 0.309 4.269 3.960 0.000 0.000 0.305 208 G HA3 0.309 4.269 3.960 0.000 0.000 0.305 208 G C -0.489 174.357 174.900 -0.090 0.000 1.311 208 G CA -0.555 44.499 45.100 -0.077 0.000 0.813 208 G HN 0.615 nan 8.290 nan 0.000 0.480 209 K N -0.145 120.210 120.400 -0.074 0.000 2.057 209 K HA 0.061 4.381 4.320 0.000 0.000 0.207 209 K C 0.574 177.119 176.600 -0.091 0.000 1.049 209 K CA 2.099 58.344 56.287 -0.070 0.000 0.931 209 K CB -0.062 32.415 32.500 -0.037 0.000 0.714 209 K HN 0.605 nan 8.250 nan 0.000 0.440 210 E N -2.456 117.691 120.200 -0.088 0.000 2.425 210 E HA 0.166 4.516 4.350 0.000 0.000 0.272 210 E C 0.252 176.781 176.600 -0.118 0.000 1.061 210 E CA -0.719 55.628 56.400 -0.088 0.000 0.877 210 E CB -0.099 29.578 29.700 -0.039 0.000 1.590 210 E HN -0.131 nan 8.360 nan 0.000 0.462 211 c N -0.076 118.458 118.600 -0.111 0.000 2.422 211 c HA -0.081 4.489 4.570 0.000 0.000 0.279 211 c C 2.270 176.254 174.090 -0.176 0.000 1.305 211 c CA 1.400 57.623 56.329 -0.176 0.000 1.757 211 c CB -0.855 41.592 42.510 -0.105 0.000 1.962 211 c HN 0.895 nan 8.230 nan 0.000 0.499 212 E N 1.876 122.000 120.200 -0.127 0.000 2.051 212 E HA -0.224 4.127 4.350 0.000 0.000 0.192 212 E C 2.015 178.558 176.600 -0.095 0.000 0.991 212 E CA 1.927 58.261 56.400 -0.111 0.000 0.799 212 E CB -0.550 29.118 29.700 -0.053 0.000 0.748 212 E HN 0.684 nan 8.360 nan 0.000 0.449 213 E N -0.192 119.960 120.200 -0.081 0.000 2.110 213 E HA -0.160 4.190 4.350 0.000 0.000 0.193 213 E C 2.201 178.730 176.600 -0.119 0.000 0.988 213 E CA 1.302 57.654 56.400 -0.080 0.000 0.804 213 E CB -0.207 29.455 29.700 -0.063 0.000 0.745 213 E HN 0.424 nan 8.360 nan 0.000 0.458 214 I N 1.011 121.477 120.570 -0.173 0.000 2.226 214 I HA -0.259 3.911 4.170 0.000 0.000 0.245 214 I C 2.616 178.600 176.117 -0.222 0.000 1.100 214 I CA 0.924 62.081 61.300 -0.237 0.000 1.374 214 I CB -0.181 37.557 38.000 -0.436 0.000 1.057 214 I HN 0.285 nan 8.210 nan 0.000 0.413 215 I N 0.581 121.022 120.570 -0.214 0.000 2.493 215 I HA -0.258 3.912 4.170 0.000 0.000 0.254 215 I C 2.581 178.630 176.117 -0.114 0.000 1.160 215 I CA 1.240 62.446 61.300 -0.158 0.000 1.445 215 I CB -0.159 37.759 38.000 -0.138 0.000 1.086 215 I HN 0.164 nan 8.210 nan 0.000 0.433 216 R N 0.486 120.919 120.500 -0.111 0.000 2.189 216 R HA -0.068 4.272 4.340 0.000 0.000 0.218 216 R C 1.484 177.735 176.300 -0.083 0.000 1.074 216 R CA 0.715 56.758 56.100 -0.096 0.000 0.991 216 R CB 0.021 30.262 30.300 -0.098 0.000 0.883 216 R HN 0.307 nan 8.270 nan 0.000 0.457 217 K N -0.608 119.741 120.400 -0.085 0.000 2.437 217 K HA 0.095 4.415 4.320 0.000 0.000 0.198 217 K C 0.601 177.168 176.600 -0.055 0.000 1.024 217 K CA 0.468 56.715 56.287 -0.066 0.000 1.148 217 K CB 0.994 33.455 32.500 -0.065 0.000 0.860 217 K HN 0.338 nan 8.250 nan 0.000 0.515 218 G N 0.680 109.445 108.800 -0.059 0.000 2.195 218 G HA2 -0.219 3.741 3.960 0.000 0.000 0.224 218 G HA3 -0.219 3.741 3.960 0.000 0.000 0.224 218 G C 0.401 175.283 174.900 -0.029 0.000 0.990 218 G CA -0.306 44.769 45.100 -0.041 0.000 0.639 218 G HN 0.413 nan 8.290 nan 0.000 0.514 219 G N 0.546 109.320 108.800 -0.044 0.000 2.716 219 G HA2 0.494 4.454 3.960 0.000 0.000 0.296 219 G HA3 0.494 4.454 3.960 0.000 0.000 0.296 219 G C 0.677 175.565 174.900 -0.019 0.000 0.811 219 G CA 0.508 45.609 45.100 0.001 0.000 1.758 219 G HN 0.562 nan 8.290 nan 0.000 0.512 220 E N 1.018 121.225 120.200 0.013 0.000 2.385 220 E HA -0.025 4.325 4.350 0.000 0.000 0.194 220 E C 1.126 177.747 176.600 0.035 0.000 1.013 220 E CA 0.385 56.789 56.400 0.007 0.000 0.866 220 E CB 0.251 29.951 29.700 -0.000 0.000 0.832 220 E HN 0.558 nan 8.360 nan 0.000 0.500 221 T N -0.649 113.945 114.554 0.066 0.000 2.875 221 T HA 0.361 4.711 4.350 0.000 0.000 0.284 221 T C 0.215 174.979 174.700 0.106 0.000 0.995 221 T CA -0.877 61.260 62.100 0.060 0.000 1.060 221 T CB 1.825 70.683 68.868 -0.016 0.000 0.967 221 T HN -0.265 nan 8.240 nan 0.000 0.476 222 S N 3.245 118.995 115.700 0.083 0.000 2.455 222 S HA 0.381 4.851 4.470 0.000 0.000 0.278 222 S C 0.289 174.837 174.600 -0.087 0.000 1.216 222 S CA -0.633 57.583 58.200 0.027 0.000 1.055 222 S CB -0.335 62.961 63.200 0.161 0.000 0.939 222 S HN 0.909 nan 8.310 nan 0.000 0.494 223 E N 2.355 122.335 120.200 -0.366 0.000 2.357 223 E HA 0.301 4.651 4.350 0.000 0.000 0.264 223 E C -1.088 175.240 176.600 -0.454 0.000 1.164 223 E CA -1.034 55.143 56.400 -0.371 0.000 0.893 223 E CB 0.688 30.272 29.700 -0.192 0.000 1.619 223 E HN 0.446 nan 8.360 nan 0.000 0.464 224 M N 1.230 120.706 119.600 -0.207 0.000 2.235 224 M HA 0.392 4.872 4.480 0.000 0.000 0.351 224 M C -1.769 174.395 176.300 -0.226 0.000 1.178 224 M CA -0.107 55.148 55.300 -0.076 0.000 1.143 224 M CB 0.294 32.906 32.600 0.019 0.000 1.530 224 M HN 0.595 nan 8.290 nan 0.000 0.461 225 Y N 2.842 123.100 120.300 -0.070 0.000 2.609 225 Y HA 0.540 5.090 4.550 0.000 0.000 0.342 225 Y C -1.135 174.723 175.900 -0.071 0.000 1.058 225 Y CA -0.940 57.114 58.100 -0.075 0.000 1.055 225 Y CB 1.543 39.945 38.460 -0.096 0.000 1.292 225 Y HN 0.593 nan 8.280 nan 0.000 0.476 226 L N 3.886 125.172 121.223 0.105 0.000 2.282 226 L HA 0.664 5.004 4.340 0.000 0.000 0.288 226 L C -0.677 176.150 176.870 -0.071 0.000 1.033 226 L CA -0.543 54.295 54.840 -0.004 0.000 0.807 226 L CB 0.530 42.586 42.059 -0.005 0.000 1.209 226 L HN 0.524 nan 8.230 nan 0.000 0.423 227 I N 1.428 121.864 120.570 -0.223 0.000 2.785 227 I HA 0.638 4.808 4.170 0.000 0.000 0.302 227 I C -0.965 174.936 176.117 -0.361 0.000 1.069 227 I CA -0.782 60.347 61.300 -0.284 0.000 1.045 227 I CB 2.082 39.882 38.000 -0.334 0.000 1.236 227 I HN 0.727 nan 8.210 nan 0.000 0.429 228 Q N 5.011 124.679 119.800 -0.220 0.000 2.891 228 Q HA 0.442 4.783 4.340 0.000 0.000 0.242 228 Q C -2.408 173.537 176.000 -0.092 0.000 0.959 228 Q CA -1.548 54.169 55.803 -0.143 0.000 0.707 228 Q CB 1.879 30.575 28.738 -0.070 0.000 1.283 228 Q HN 0.486 nan 8.270 nan 0.000 0.480 229 P HA -0.115 nan 4.420 nan 0.000 0.216 229 P C -0.479 176.823 177.300 0.004 0.000 1.150 229 P CA 1.342 64.430 63.100 -0.020 0.000 0.843 229 P CB 0.281 32.006 31.700 0.042 0.000 0.787 230 D N -3.523 116.889 120.400 0.019 0.000 2.756 230 D HA 0.190 4.830 4.640 0.000 0.000 0.226 230 D C 0.777 177.089 176.300 0.021 0.000 1.186 230 D CA -0.442 53.571 54.000 0.022 0.000 0.845 230 D CB 1.005 41.826 40.800 0.035 0.000 1.610 230 D HN -0.262 nan 8.370 nan 0.000 0.465 231 S N 0.546 116.255 115.700 0.015 0.000 2.474 231 S HA -0.146 4.324 4.470 0.000 0.000 0.235 231 S C 1.637 176.251 174.600 0.023 0.000 0.997 231 S CA 1.245 59.454 58.200 0.014 0.000 0.949 231 S CB -0.372 62.834 63.200 0.010 0.000 0.766 231 S HN 0.409 nan 8.310 nan 0.000 0.517 232 S N 0.974 116.692 115.700 0.029 0.000 2.528 232 S HA 0.198 4.668 4.470 0.000 0.000 0.219 232 S C 0.623 175.250 174.600 0.046 0.000 0.985 232 S CA 0.008 58.229 58.200 0.034 0.000 0.914 232 S CB -0.649 62.571 63.200 0.033 0.000 0.776 232 S HN 0.804 nan 8.310 nan 0.000 0.526 233 V N 0.050 119.999 119.914 0.058 0.000 2.472 233 V HA 0.533 4.653 4.120 0.000 0.000 0.290 233 V C -0.164 175.987 176.094 0.095 0.000 1.037 233 V CA -1.265 61.088 62.300 0.089 0.000 0.908 233 V CB 1.171 33.074 31.823 0.134 0.000 0.985 233 V HN 0.293 nan 8.190 nan 0.000 0.454 234 K N 5.295 125.759 120.400 0.107 0.000 2.451 234 K HA 0.290 4.610 4.320 0.000 0.000 0.280 234 K C -2.333 174.356 176.600 0.149 0.000 1.020 234 K CA -1.207 55.141 56.287 0.101 0.000 1.008 234 K CB 0.460 33.014 32.500 0.090 0.000 0.917 234 K HN 0.610 nan 8.250 nan 0.000 0.478 235 P HA -0.037 nan 4.420 nan 0.000 0.266 235 P C -1.435 175.924 177.300 0.099 0.000 1.195 235 P CA 0.387 63.496 63.100 0.014 0.000 0.768 235 P CB 0.159 31.851 31.700 -0.013 0.000 0.838 236 Y N -0.415 119.890 120.300 0.008 0.000 2.609 236 Y HA 0.674 5.224 4.550 0.000 0.000 0.342 236 Y C -0.230 175.674 175.900 0.006 0.000 1.058 236 Y CA -1.706 56.395 58.100 0.002 0.000 1.055 236 Y CB 1.200 39.658 38.460 -0.003 0.000 1.292 236 Y HN 0.116 nan 8.280 nan 0.000 0.476 237 R N 1.248 121.877 120.500 0.214 0.000 2.459 237 R HA 0.739 5.079 4.340 0.000 0.000 0.281 237 R C -1.225 175.172 176.300 0.161 0.000 1.050 237 R CA -0.937 55.230 56.100 0.110 0.000 1.055 237 R CB 1.829 32.155 30.300 0.042 0.000 1.045 237 R HN 0.673 nan 8.270 nan 0.000 0.495 238 V N 2.309 122.295 119.914 0.119 0.000 3.242 238 V HA 0.292 4.412 4.120 0.000 0.000 0.298 238 V C -1.975 174.255 176.094 0.227 0.000 1.352 238 V CA -0.847 61.565 62.300 0.188 0.000 1.052 238 V CB 2.203 34.169 31.823 0.239 0.000 1.101 238 V HN 0.730 nan 8.190 nan 0.000 0.446 239 Y N 3.731 124.173 120.300 0.236 0.000 2.326 239 Y HA 0.642 5.192 4.550 0.000 0.000 0.337 239 Y C -0.010 176.044 175.900 0.257 0.000 1.023 239 Y CA -0.245 58.004 58.100 0.247 0.000 1.143 239 Y CB 1.141 39.773 38.460 0.286 0.000 1.183 239 Y HN 0.778 nan 8.280 nan 0.000 0.485 240 c N 6.034 124.518 118.600 -0.193 0.000 2.273 240 c HA 0.227 4.798 4.570 0.000 0.000 0.328 240 c C -0.331 173.714 174.090 -0.075 0.000 1.275 240 c CA -0.884 55.412 56.329 -0.055 0.000 1.704 240 c CB 0.086 42.503 42.510 -0.156 0.000 2.326 240 c HN 0.729 nan 8.230 nan 0.000 0.517 241 D N 3.966 124.482 120.400 0.194 0.000 2.380 241 D HA 0.245 4.885 4.640 0.000 0.000 0.230 241 D C 0.448 176.885 176.300 0.228 0.000 1.154 241 D CA -0.225 53.940 54.000 0.274 0.000 0.859 241 D CB 0.743 41.745 40.800 0.336 0.000 1.045 241 D HN 0.380 nan 8.370 nan 0.000 0.495 242 M N 2.871 122.553 119.600 0.137 0.000 2.419 242 M HA 0.146 4.627 4.480 0.000 0.000 0.252 242 M C 0.280 176.648 176.300 0.112 0.000 1.143 242 M CA 0.083 55.437 55.300 0.089 0.000 0.985 242 M CB -0.574 32.042 32.600 0.026 0.000 1.489 242 M HN 0.239 nan 8.290 nan 0.000 0.484 243 N N -0.322 118.469 118.700 0.153 0.000 2.317 243 N HA 0.044 4.784 4.740 0.000 0.000 0.199 243 N C -0.128 175.468 175.510 0.143 0.000 1.145 243 N CA 0.297 53.422 53.050 0.126 0.000 0.882 243 N CB 0.652 39.201 38.487 0.105 0.000 1.113 243 N HN 0.047 nan 8.380 nan 0.000 0.486 244 T N 1.873 116.544 114.554 0.194 0.000 2.737 244 T HA 0.040 4.391 4.350 0.000 0.000 0.296 244 T C -0.183 174.708 174.700 0.318 0.000 0.922 244 T CA -0.133 62.064 62.100 0.162 0.000 1.079 244 T CB 0.485 69.361 68.868 0.012 0.000 0.892 244 T HN 0.154 nan 8.240 nan 0.000 0.514 245 E N 3.634 123.965 120.200 0.219 0.000 2.332 245 E HA -0.324 4.026 4.350 0.000 0.000 0.162 245 E C -0.055 176.713 176.600 0.280 0.000 1.637 245 E CA 0.356 56.906 56.400 0.251 0.000 0.654 245 E CB -0.994 28.885 29.700 0.299 0.000 1.072 245 E HN 0.857 nan 8.360 nan 0.000 0.336 246 N N -1.452 117.338 118.700 0.149 0.000 2.980 246 N HA -0.209 4.531 4.740 0.000 0.000 0.219 246 N C 0.567 176.084 175.510 0.011 0.000 0.883 246 N CA 2.083 55.169 53.050 0.060 0.000 1.018 246 N CB -1.731 36.770 38.487 0.024 0.000 1.041 246 N HN 1.115 nan 8.380 nan 0.000 0.592 247 G N -0.796 108.065 108.800 0.102 0.000 2.692 247 G HA2 0.263 4.223 3.960 0.000 0.000 0.248 247 G HA3 0.263 4.223 3.960 0.000 0.000 0.248 247 G C 0.940 175.707 174.900 -0.222 0.000 1.340 247 G CA 1.361 46.495 45.100 0.057 0.000 0.896 247 G HN 1.581 nan 8.290 nan 0.000 0.570 248 G N -2.622 106.083 108.800 -0.158 0.000 2.136 248 G HA2 -0.201 3.759 3.960 0.000 0.000 0.242 248 G HA3 -0.201 3.759 3.960 0.000 0.000 0.242 248 G C 0.353 175.098 174.900 -0.259 0.000 0.989 248 G CA 0.962 45.917 45.100 -0.241 0.000 0.682 248 G HN 1.429 nan 8.290 nan 0.000 0.522 249 W N 0.746 122.050 121.300 0.006 0.000 2.322 249 W HA 0.564 5.224 4.660 0.000 0.000 0.307 249 W C 0.522 177.063 176.519 0.037 0.000 1.220 249 W CA -0.428 56.934 57.345 0.027 0.000 1.210 249 W CB 1.146 30.629 29.460 0.037 0.000 1.223 249 W HN 0.022 nan 8.180 nan 0.000 0.511 250 T N 3.569 118.310 114.554 0.311 0.000 2.738 250 T HA 0.211 4.561 4.350 0.000 0.000 0.298 250 T C -0.010 174.838 174.700 0.248 0.000 0.962 250 T CA -0.623 61.612 62.100 0.226 0.000 0.972 250 T CB 0.352 69.314 68.868 0.156 0.000 0.928 250 T HN 0.066 nan 8.240 nan 0.000 0.474 251 V N 5.424 125.501 119.914 0.271 0.000 2.485 251 V HA 0.056 4.176 4.120 0.000 0.000 0.287 251 V C 0.996 177.123 176.094 0.056 0.000 1.022 251 V CA 0.306 62.713 62.300 0.178 0.000 1.067 251 V CB 0.270 32.260 31.823 0.279 0.000 0.967 251 V HN 0.801 nan 8.190 nan 0.000 0.479 252 I N 2.718 123.231 120.570 -0.096 0.000 3.526 252 I HA 0.181 4.351 4.170 0.000 0.000 0.294 252 I C 0.804 176.628 176.117 -0.489 0.000 1.229 252 I CA 0.970 62.124 61.300 -0.242 0.000 1.408 252 I CB 0.285 38.203 38.000 -0.137 0.000 1.127 252 I HN 0.645 nan 8.210 nan 0.000 0.439 253 Q N 0.825 120.419 119.800 -0.343 0.000 2.353 253 Q HA 0.355 4.695 4.340 0.000 0.000 0.275 253 Q C -1.813 174.081 176.000 -0.176 0.000 1.029 253 Q CA -0.472 55.237 55.803 -0.157 0.000 0.848 253 Q CB 2.253 31.162 28.738 0.284 0.000 1.390 253 Q HN 0.138 nan 8.270 nan 0.000 0.401 254 N N 1.686 120.314 118.700 -0.121 0.000 2.406 254 N HA 0.456 5.196 4.740 0.000 0.000 0.283 254 N C -1.831 173.675 175.510 -0.006 0.000 1.074 254 N CA -0.360 52.638 53.050 -0.087 0.000 0.916 254 N CB 1.207 39.615 38.487 -0.132 0.000 1.639 254 N HN 0.429 nan 8.380 nan 0.000 0.485 255 R N 1.885 122.346 120.500 -0.064 0.000 2.750 255 R HA 0.462 4.802 4.340 0.000 0.000 0.281 255 R C -0.052 176.219 176.300 -0.048 0.000 0.972 255 R CA -0.445 55.609 56.100 -0.076 0.000 0.912 255 R CB 1.558 31.802 30.300 -0.093 0.000 1.187 255 R HN 0.913 nan 8.270 nan 0.000 0.464 256 Q N -0.677 119.065 119.800 -0.097 0.000 1.574 256 Q HA 0.028 4.368 4.340 0.000 0.000 0.167 256 Q C -0.490 175.415 176.000 -0.159 0.000 0.649 256 Q CA 0.234 55.981 55.803 -0.093 0.000 0.704 256 Q CB 0.426 29.113 28.738 -0.084 0.000 1.181 256 Q HN 0.517 nan 8.270 nan 0.000 0.373 257 D N -0.451 119.733 120.400 -0.359 0.000 2.480 257 D HA 0.189 4.830 4.640 0.000 0.000 0.276 257 D C 1.086 177.055 176.300 -0.550 0.000 1.294 257 D CA 0.600 54.430 54.000 -0.283 0.000 0.829 257 D CB 0.356 41.153 40.800 -0.004 0.000 1.242 257 D HN 0.431 nan 8.370 nan 0.000 0.513 258 G N 0.941 109.142 108.800 -0.999 0.000 2.147 258 G HA2 -0.325 3.635 3.960 0.000 0.000 0.244 258 G HA3 -0.325 3.635 3.960 0.000 0.000 0.244 258 G C 1.028 175.860 174.900 -0.113 0.000 1.005 258 G CA 0.861 45.590 45.100 -0.618 0.000 0.713 258 G HN 0.859 nan 8.290 nan 0.000 0.515 259 S N -1.973 113.691 115.700 -0.060 0.000 2.561 259 S HA 0.462 4.932 4.470 0.000 0.000 0.225 259 S C 0.718 175.364 174.600 0.077 0.000 0.977 259 S CA 0.777 58.992 58.200 0.025 0.000 0.926 259 S CB 0.707 63.922 63.200 0.026 0.000 0.769 259 S HN 0.975 nan 8.310 nan 0.000 0.533 260 V N 1.936 121.940 119.914 0.150 0.000 2.709 260 V HA 0.402 4.522 4.120 0.000 0.000 0.308 260 V C -0.890 175.357 176.094 0.256 0.000 1.062 260 V CA -1.067 61.349 62.300 0.194 0.000 0.901 260 V CB 1.876 33.860 31.823 0.269 0.000 1.003 260 V HN 0.214 nan 8.190 nan 0.000 0.425 261 D N 2.281 122.730 120.400 0.081 0.000 2.348 261 D HA 0.223 4.863 4.640 0.000 0.000 0.253 261 D C 0.018 176.284 176.300 -0.056 0.000 1.161 261 D CA 0.171 54.195 54.000 0.041 0.000 0.876 261 D CB 0.983 41.736 40.800 -0.078 0.000 1.160 261 D HN 0.370 nan 8.370 nan 0.000 0.459 262 F N 1.131 121.087 119.950 0.009 0.000 2.678 262 F HA 0.280 4.807 4.527 0.000 0.000 0.305 262 F C 1.976 177.827 175.800 0.084 0.000 1.090 262 F CA -0.327 57.729 58.000 0.094 0.000 1.272 262 F CB 0.773 39.933 39.000 0.266 0.000 1.060 262 F HN 0.467 nan 8.300 nan 0.000 0.576 263 G N 2.057 110.926 108.800 0.116 0.000 3.316 263 G HA2 0.249 4.209 3.960 0.000 0.000 0.255 263 G HA3 0.249 4.209 3.960 0.000 0.000 0.255 263 G C 0.358 175.304 174.900 0.076 0.000 0.880 263 G CA -0.389 44.763 45.100 0.087 0.000 1.956 263 G HN 0.074 nan 8.290 nan 0.000 0.634 264 R N 0.287 120.891 120.500 0.174 0.000 2.782 264 R HA 0.458 4.798 4.340 0.000 0.000 0.258 264 R C 0.077 176.668 176.300 0.485 0.000 1.055 264 R CA -0.848 55.347 56.100 0.159 0.000 1.065 264 R CB 1.801 31.858 30.300 -0.405 0.000 1.172 264 R HN 0.184 nan 8.270 nan 0.000 0.510 265 K N 0.329 120.924 120.400 0.325 0.000 2.140 265 K HA 0.002 4.322 4.320 0.000 0.000 0.237 265 K C 1.063 177.884 176.600 0.367 0.000 1.045 265 K CA -0.484 55.928 56.287 0.207 0.000 0.896 265 K CB 0.519 33.042 32.500 0.039 0.000 1.122 265 K HN 0.544 nan 8.250 nan 0.000 0.503 266 W N 1.672 123.061 121.300 0.148 0.000 2.317 266 W HA -0.298 4.362 4.660 0.000 0.000 0.318 266 W C 1.436 178.110 176.519 0.258 0.000 1.227 266 W CA 2.357 59.844 57.345 0.237 0.000 1.269 266 W CB -0.286 29.264 29.460 0.151 0.000 1.155 266 W HN 0.744 nan 8.180 nan 0.000 0.484 267 D N -0.599 119.997 120.400 0.328 0.000 2.104 267 D HA -0.177 4.463 4.640 0.000 0.000 0.194 267 D C -0.760 175.609 176.300 0.115 0.000 0.994 267 D CA 1.959 56.076 54.000 0.195 0.000 0.830 267 D CB -1.219 39.693 40.800 0.187 0.000 0.959 267 D HN 0.030 nan 8.370 nan 0.000 0.452 268 P HA -0.110 nan 4.420 nan 0.000 0.216 268 P C 0.851 178.267 177.300 0.193 0.000 1.153 268 P CA 1.060 64.225 63.100 0.108 0.000 0.848 268 P CB -0.117 31.555 31.700 -0.047 0.000 0.787 269 Y N 0.091 120.485 120.300 0.157 0.000 2.352 269 Y HA -0.131 4.419 4.550 0.000 0.000 0.292 269 Y C 2.445 178.277 175.900 -0.113 0.000 1.136 269 Y CA 1.334 59.478 58.100 0.074 0.000 1.227 269 Y CB -0.444 38.001 38.460 -0.025 0.000 0.991 269 Y HN -0.094 nan 8.280 nan 0.000 0.545 270 K N -0.261 120.086 120.400 -0.089 0.000 2.062 270 K HA -0.153 4.167 4.320 0.000 0.000 0.205 270 K C 1.708 178.266 176.600 -0.070 0.000 1.051 270 K CA 1.322 57.497 56.287 -0.186 0.000 0.941 270 K CB 0.072 32.512 32.500 -0.100 0.000 0.719 270 K HN 0.189 nan 8.250 nan 0.000 0.440 271 Q N -0.036 119.767 119.800 0.005 0.000 2.269 271 Q HA 0.137 4.477 4.340 0.000 0.000 0.201 271 Q C 0.654 176.641 176.000 -0.023 0.000 0.946 271 Q CA 0.964 56.765 55.803 -0.004 0.000 0.877 271 Q CB 0.681 29.438 28.738 0.032 0.000 0.963 271 Q HN 0.517 nan 8.270 nan 0.000 0.472 272 G N 1.349 110.177 108.800 0.047 0.000 2.629 272 G HA2 0.025 3.985 3.960 0.000 0.000 0.686 272 G HA3 0.025 3.985 3.960 0.000 0.000 0.686 272 G C -0.819 174.118 174.900 0.061 0.000 1.232 272 G CA -0.438 44.653 45.100 -0.016 0.000 0.803 272 G HN 0.243 nan 8.290 nan 0.000 0.638 273 F N -1.295 118.649 119.950 -0.010 0.000 2.773 273 F HA 0.917 5.444 4.527 0.000 0.000 0.314 273 F C 0.603 176.376 175.800 -0.045 0.000 1.160 273 F CA -0.059 57.893 58.000 -0.080 0.000 0.920 273 F CB 0.992 39.877 39.000 -0.192 0.000 1.323 273 F HN 2.584 nan 8.300 nan 0.000 0.457 274 G N 1.321 110.273 108.800 0.253 0.000 2.610 274 G HA2 0.018 3.978 3.960 0.000 0.000 0.304 274 G HA3 0.018 3.978 3.960 0.000 0.000 0.304 274 G C -2.052 172.894 174.900 0.077 0.000 1.309 274 G CA -0.828 44.381 45.100 0.183 0.000 0.906 274 G HN 0.998 nan 8.290 nan 0.000 0.521 275 N N 0.368 119.119 118.700 0.085 0.000 2.437 275 N HA 0.377 5.117 4.740 0.000 0.000 0.259 275 N C 1.482 176.920 175.510 -0.119 0.000 0.983 275 N CA -0.119 52.928 53.050 -0.005 0.000 0.937 275 N CB 1.931 40.439 38.487 0.034 0.000 1.122 275 N HN 0.393 nan 8.380 nan 0.000 0.499 276 V N 1.186 120.892 119.914 -0.348 0.000 2.307 276 V HA -0.046 4.074 4.120 0.000 0.000 0.245 276 V C 1.009 177.017 176.094 -0.143 0.000 1.045 276 V CA 1.718 63.634 62.300 -0.640 0.000 1.024 276 V CB -0.377 31.163 31.823 -0.472 0.000 0.651 276 V HN 0.834 nan 8.190 nan 0.000 0.449 277 A N -1.033 121.769 122.820 -0.030 0.000 2.612 277 A HA 0.695 5.015 4.320 0.000 0.000 0.293 277 A C -0.398 177.210 177.584 0.040 0.000 1.075 277 A CA 0.168 52.248 52.037 0.072 0.000 0.680 277 A CB 1.573 20.693 19.000 0.200 0.000 1.279 277 A HN 0.285 nan 8.150 nan 0.000 0.411 278 T N -1.118 113.462 114.554 0.044 0.000 2.901 278 T HA 0.639 4.989 4.350 0.000 0.000 0.293 278 T C -0.423 174.276 174.700 -0.000 0.000 1.084 278 T CA -0.886 61.222 62.100 0.014 0.000 1.008 278 T CB 1.003 69.872 68.868 0.003 0.000 1.170 278 T HN 0.595 nan 8.240 nan 0.000 0.509 279 N N 1.127 119.806 118.700 -0.034 0.000 2.518 279 N HA 0.389 5.129 4.740 0.000 0.000 0.266 279 N C -0.088 175.365 175.510 -0.095 0.000 1.196 279 N CA -0.218 52.780 53.050 -0.086 0.000 0.947 279 N CB 0.510 38.944 38.487 -0.089 0.000 1.098 279 N HN 0.721 nan 8.380 nan 0.000 0.450 280 T N -0.118 114.338 114.554 -0.162 0.000 2.909 280 T HA 0.124 4.474 4.350 0.000 0.000 0.289 280 T C 0.769 175.396 174.700 -0.121 0.000 1.005 280 T CA -0.555 61.468 62.100 -0.127 0.000 1.084 280 T CB 0.971 69.745 68.868 -0.157 0.000 0.975 280 T HN 0.733 nan 8.240 nan 0.000 0.509 281 D N 2.892 123.249 120.400 -0.072 0.000 2.509 281 D HA -0.332 4.308 4.640 0.000 0.000 0.589 281 D C 1.490 177.750 176.300 -0.067 0.000 0.894 281 D CA 2.406 56.372 54.000 -0.056 0.000 1.656 281 D CB -1.204 39.572 40.800 -0.041 0.000 0.253 281 D HN 0.806 nan 8.370 nan 0.000 0.470 282 G N -2.031 106.719 108.800 -0.083 0.000 3.215 282 G HA2 0.194 4.154 3.960 0.000 0.000 0.236 282 G HA3 0.194 4.154 3.960 0.000 0.000 0.236 282 G C -0.091 174.742 174.900 -0.110 0.000 1.029 282 G CA -0.419 44.635 45.100 -0.077 0.000 0.909 282 G HN 0.207 nan 8.290 nan 0.000 0.543 283 K N 1.769 122.055 120.400 -0.190 0.000 2.469 283 K HA 0.107 4.427 4.320 0.000 0.000 0.274 283 K C 0.810 177.243 176.600 -0.277 0.000 0.983 283 K CA 0.042 56.147 56.287 -0.303 0.000 0.974 283 K CB 0.540 32.613 32.500 -0.712 0.000 0.913 283 K HN 0.335 nan 8.250 nan 0.000 0.493 284 N N 1.397 120.009 118.700 -0.146 0.000 2.389 284 N HA 0.061 4.801 4.740 0.000 0.000 0.237 284 N C -1.100 174.431 175.510 0.036 0.000 1.148 284 N CA -0.376 52.650 53.050 -0.040 0.000 0.854 284 N CB -0.431 38.073 38.487 0.028 0.000 1.115 284 N HN 0.514 nan 8.380 nan 0.000 0.492 285 Y N -3.726 116.556 120.300 -0.030 0.000 2.552 285 Y HA 0.556 5.106 4.550 0.000 0.000 0.337 285 Y C -1.175 174.708 175.900 -0.028 0.000 1.094 285 Y CA -2.124 55.947 58.100 -0.047 0.000 1.028 285 Y CB 0.499 38.913 38.460 -0.076 0.000 1.321 285 Y HN -0.095 nan 8.280 nan 0.000 0.456 286 c N 3.009 121.679 118.600 0.117 0.000 2.252 286 c HA 0.504 5.075 4.570 0.000 0.000 0.342 286 c C 1.519 175.746 174.090 0.228 0.000 1.110 286 c CA 0.371 56.753 56.329 0.088 0.000 1.581 286 c CB -0.717 41.839 42.510 0.076 0.000 2.087 286 c HN 1.132 nan 8.230 nan 0.000 0.500 287 G N 2.603 111.534 108.800 0.219 0.000 3.088 287 G HA2 0.238 4.198 3.960 0.000 0.000 0.217 287 G HA3 0.238 4.198 3.960 0.000 0.000 0.217 287 G C 0.328 175.472 174.900 0.407 0.000 1.159 287 G CA 0.114 45.431 45.100 0.361 0.000 0.760 287 G HN 0.644 nan 8.290 nan 0.000 0.550 288 L N 2.017 123.396 121.223 0.259 0.000 2.322 288 L HA 0.405 4.745 4.340 0.000 0.000 0.281 288 L C -2.164 174.690 176.870 -0.027 0.000 1.014 288 L CA -2.289 52.618 54.840 0.111 0.000 0.815 288 L CB 2.529 44.607 42.059 0.032 0.000 1.247 288 L HN -0.100 nan 8.230 nan 0.000 0.421 289 P HA 0.187 nan 4.420 nan 0.000 0.277 289 P C -0.421 176.804 177.300 -0.125 0.000 1.240 289 P CA -0.120 62.673 63.100 -0.512 0.000 0.798 289 P CB 1.672 32.790 31.700 -0.969 0.000 0.979 290 G N 1.028 109.848 108.800 0.033 0.000 2.753 290 G HA2 0.343 4.303 3.960 0.000 0.000 0.285 290 G HA3 0.343 4.303 3.960 0.000 0.000 0.285 290 G C -0.880 174.147 174.900 0.212 0.000 1.344 290 G CA -0.648 44.507 45.100 0.091 0.000 1.050 290 G HN 0.462 nan 8.290 nan 0.000 0.532 291 E N -0.227 120.107 120.200 0.223 0.000 2.227 291 E HA 0.479 4.829 4.350 0.000 0.000 0.282 291 E C -1.271 175.602 176.600 0.455 0.000 1.015 291 E CA -0.138 56.452 56.400 0.317 0.000 0.823 291 E CB 1.493 31.384 29.700 0.318 0.000 1.081 291 E HN 0.513 nan 8.360 nan 0.000 0.396 292 Y N 0.151 120.606 120.300 0.258 0.000 2.779 292 Y HA 0.461 5.011 4.550 0.000 0.000 0.340 292 Y C -2.086 173.844 175.900 0.050 0.000 1.252 292 Y CA -1.425 56.692 58.100 0.029 0.000 1.072 292 Y CB 1.127 39.562 38.460 -0.042 0.000 1.343 292 Y HN 0.593 nan 8.280 nan 0.000 0.450 293 W N 5.025 126.028 121.300 -0.495 0.000 2.554 293 W HA 0.361 5.021 4.660 0.000 0.000 0.324 293 W C -0.397 175.960 176.519 -0.271 0.000 1.018 293 W CA -1.010 56.023 57.345 -0.520 0.000 1.243 293 W CB 2.225 31.070 29.460 -1.024 0.000 1.345 293 W HN 0.903 nan 8.180 nan 0.000 0.441 294 L N 5.467 126.388 121.223 -0.504 0.000 2.079 294 L HA 0.126 4.467 4.340 0.000 0.000 0.210 294 L C 0.811 177.450 176.870 -0.385 0.000 1.081 294 L CA 2.802 57.485 54.840 -0.261 0.000 0.752 294 L CB -0.720 41.207 42.059 -0.220 0.000 0.896 294 L HN 0.676 nan 8.230 nan 0.000 0.433 295 G N -1.581 106.845 108.800 -0.624 0.000 2.931 295 G HA2 -0.182 3.778 3.960 0.000 0.000 0.675 295 G HA3 -0.182 3.778 3.960 0.000 0.000 0.675 295 G C 0.060 174.753 174.900 -0.345 0.000 1.339 295 G CA -0.044 44.884 45.100 -0.287 0.000 0.866 295 G HN 0.281 nan 8.290 nan 0.000 0.616 296 N N 0.329 118.837 118.700 -0.320 0.000 2.166 296 N HA -0.126 4.614 4.740 0.000 0.000 0.186 296 N C 1.485 176.715 175.510 -0.468 0.000 1.019 296 N CA 1.270 53.911 53.050 -0.682 0.000 0.856 296 N CB 0.051 37.497 38.487 -1.734 0.000 0.993 296 N HN 0.578 nan 8.380 nan 0.000 0.426 297 D N 1.144 121.392 120.400 -0.253 0.000 2.097 297 D HA -0.115 4.525 4.640 0.000 0.000 0.195 297 D C 1.716 177.971 176.300 -0.075 0.000 0.989 297 D CA 1.208 55.192 54.000 -0.027 0.000 0.827 297 D CB -0.058 40.750 40.800 0.013 0.000 0.966 297 D HN 0.256 nan 8.370 nan 0.000 0.456 298 K N 0.214 120.510 120.400 -0.174 0.000 2.097 298 K HA -0.029 4.291 4.320 0.000 0.000 0.205 298 K C 2.326 178.869 176.600 -0.095 0.000 1.050 298 K CA 0.571 56.752 56.287 -0.177 0.000 0.938 298 K CB 0.015 32.268 32.500 -0.412 0.000 0.718 298 K HN 0.156 nan 8.250 nan 0.000 0.442 299 I N 0.366 120.842 120.570 -0.157 0.000 2.252 299 I HA -0.283 3.887 4.170 0.000 0.000 0.245 299 I C 2.610 178.674 176.117 -0.088 0.000 1.102 299 I CA 0.910 62.140 61.300 -0.116 0.000 1.385 299 I CB -0.320 37.585 38.000 -0.159 0.000 1.064 299 I HN 0.156 nan 8.210 nan 0.000 0.414 300 S N 0.273 115.934 115.700 -0.064 0.000 2.353 300 S HA -0.283 4.187 4.470 0.000 0.000 0.222 300 S C 2.133 176.723 174.600 -0.016 0.000 1.035 300 S CA 1.691 59.883 58.200 -0.013 0.000 1.025 300 S CB -0.301 62.969 63.200 0.116 0.000 0.902 300 S HN 0.396 nan 8.310 nan 0.000 0.440 301 Q N 0.575 120.381 119.800 0.010 0.000 2.084 301 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 301 Q C 2.260 178.272 176.000 0.019 0.000 0.978 301 Q CA 1.524 57.342 55.803 0.026 0.000 0.844 301 Q CB -0.523 28.245 28.738 0.050 0.000 0.898 301 Q HN 0.630 nan 8.270 nan 0.000 0.426 302 L N 0.381 121.616 121.223 0.021 0.000 2.017 302 L HA -0.183 4.157 4.340 0.000 0.000 0.208 302 L C 2.628 179.489 176.870 -0.015 0.000 1.073 302 L CA 1.914 56.770 54.840 0.027 0.000 0.745 302 L CB -0.852 41.242 42.059 0.058 0.000 0.894 302 L HN 0.347 nan 8.230 nan 0.000 0.432 303 T N -3.072 111.436 114.554 -0.077 0.000 3.007 303 T HA -0.129 4.221 4.350 0.000 0.000 0.270 303 T C 1.747 176.383 174.700 -0.106 0.000 1.107 303 T CA 0.603 62.615 62.100 -0.146 0.000 1.118 303 T CB -0.184 68.449 68.868 -0.393 0.000 0.889 303 T HN 0.267 nan 8.240 nan 0.000 0.506 304 R N -0.011 120.449 120.500 -0.066 0.000 2.334 304 R HA 0.375 4.715 4.340 0.000 0.000 0.216 304 R C 1.892 178.183 176.300 -0.014 0.000 0.905 304 R CA 0.000 56.077 56.100 -0.039 0.000 1.064 304 R CB -0.166 30.122 30.300 -0.021 0.000 1.046 304 R HN 0.485 nan 8.270 nan 0.000 0.508 305 M N -0.115 119.479 119.600 -0.009 0.000 2.394 305 M HA 0.053 4.533 4.480 0.000 0.000 0.264 305 M C 0.910 177.212 176.300 0.004 0.000 1.073 305 M CA 0.817 56.119 55.300 0.003 0.000 1.111 305 M CB 0.267 32.872 32.600 0.008 0.000 1.401 305 M HN 0.169 nan 8.290 nan 0.000 0.448 306 G N -0.464 108.333 108.800 -0.006 0.000 2.322 306 G HA2 0.294 4.254 3.960 0.000 0.000 0.295 306 G HA3 0.294 4.254 3.960 0.000 0.000 0.295 306 G C -3.193 171.701 174.900 -0.010 0.000 1.369 306 G CA -1.151 43.949 45.100 -0.000 0.000 0.821 306 G HN -0.171 nan 8.290 nan 0.000 0.536 307 P HA 0.309 nan 4.420 nan 0.000 0.261 307 P C -0.353 176.953 177.300 0.011 0.000 1.173 307 P CA 0.648 63.759 63.100 0.017 0.000 0.760 307 P CB 0.697 32.455 31.700 0.096 0.000 0.783 308 T N 2.329 116.894 114.554 0.017 0.000 2.886 308 T HA 0.373 4.723 4.350 0.000 0.000 0.292 308 T C -0.369 174.424 174.700 0.154 0.000 1.012 308 T CA -0.832 61.311 62.100 0.072 0.000 0.982 308 T CB 1.299 70.205 68.868 0.063 0.000 1.018 308 T HN 0.408 nan 8.240 nan 0.000 0.451 309 E N 2.100 122.441 120.200 0.234 0.000 2.222 309 E HA 0.772 5.122 4.350 0.000 0.000 0.267 309 E C -1.204 175.637 176.600 0.402 0.000 0.963 309 E CA -1.144 55.448 56.400 0.319 0.000 0.837 309 E CB 1.690 31.658 29.700 0.446 0.000 1.183 309 E HN 0.344 nan 8.360 nan 0.000 0.403 310 L N 1.996 123.399 121.223 0.300 0.000 2.410 310 L HA 0.446 4.786 4.340 0.000 0.000 0.270 310 L C -1.935 174.844 176.870 -0.152 0.000 0.983 310 L CA -0.971 53.909 54.840 0.067 0.000 0.822 310 L CB 1.908 43.760 42.059 -0.345 0.000 1.285 310 L HN 0.655 nan 8.230 nan 0.000 0.409 311 L N 6.416 127.385 121.223 -0.423 0.000 2.316 311 L HA 0.633 4.973 4.340 0.000 0.000 0.280 311 L C -1.200 175.369 176.870 -0.502 0.000 1.006 311 L CA -0.096 54.277 54.840 -0.779 0.000 0.836 311 L CB 1.028 42.245 42.059 -1.405 0.000 1.221 311 L HN 0.569 nan 8.230 nan 0.000 0.418 312 I N 4.609 124.962 120.570 -0.361 0.000 2.354 312 I HA 0.421 4.591 4.170 0.000 0.000 0.292 312 I C -0.214 175.673 176.117 -0.383 0.000 0.989 312 I CA -0.458 60.672 61.300 -0.283 0.000 1.188 312 I CB 1.476 39.386 38.000 -0.151 0.000 1.342 312 I HN 0.612 nan 8.210 nan 0.000 0.457 313 E N 7.493 127.487 120.200 -0.342 0.000 2.288 313 E HA 0.729 5.079 4.350 0.000 0.000 0.268 313 E C -0.947 175.482 176.600 -0.286 0.000 0.885 313 E CA -0.893 55.302 56.400 -0.342 0.000 0.767 313 E CB 2.843 32.363 29.700 -0.300 0.000 1.220 313 E HN 0.531 nan 8.360 nan 0.000 0.427 314 M N -0.084 119.339 119.600 -0.294 0.000 2.578 314 M HA 0.597 5.077 4.480 0.000 0.000 0.276 314 M C -1.515 174.723 176.300 -0.103 0.000 1.245 314 M CA -0.834 54.366 55.300 -0.167 0.000 0.871 314 M CB 2.712 35.243 32.600 -0.115 0.000 1.722 314 M HN 0.426 nan 8.290 nan 0.000 0.473 315 E N 1.770 121.981 120.200 0.019 0.000 2.308 315 E HA 0.359 4.709 4.350 0.000 0.000 0.275 315 E C -1.823 174.844 176.600 0.112 0.000 0.890 315 E CA -0.601 55.837 56.400 0.064 0.000 0.754 315 E CB 2.260 31.917 29.700 -0.073 0.000 1.207 315 E HN 0.810 nan 8.360 nan 0.000 0.426 316 D N 1.829 122.375 120.400 0.242 0.000 2.451 316 D HA 0.070 4.710 4.640 0.000 0.000 0.259 316 D C 0.365 176.666 176.300 0.002 0.000 1.201 316 D CA -0.414 53.704 54.000 0.197 0.000 1.028 316 D CB 0.281 41.141 40.800 0.099 0.000 1.095 316 D HN 0.528 nan 8.370 nan 0.000 0.539 317 W N -0.811 120.560 121.300 0.118 0.000 3.077 317 W HA 0.182 4.842 4.660 0.000 0.000 0.245 317 W C 2.010 178.549 176.519 0.033 0.000 1.316 317 W CA -0.080 57.266 57.345 0.002 0.000 1.537 317 W CB -0.128 29.280 29.460 -0.087 0.000 1.131 317 W HN 0.425 nan 8.180 nan 0.000 0.695 318 K N -0.217 120.306 120.400 0.205 0.000 2.361 318 K HA 0.205 4.525 4.320 0.000 0.000 0.194 318 K C 1.653 178.305 176.600 0.086 0.000 1.032 318 K CA 0.940 57.309 56.287 0.136 0.000 1.048 318 K CB 0.123 32.688 32.500 0.108 0.000 0.842 318 K HN 0.082 nan 8.250 nan 0.000 0.526 319 G N 1.151 109.989 108.800 0.064 0.000 2.195 319 G HA2 -0.171 3.789 3.960 0.000 0.000 0.224 319 G HA3 -0.171 3.789 3.960 0.000 0.000 0.224 319 G C -0.427 174.508 174.900 0.058 0.000 0.990 319 G CA 0.049 45.169 45.100 0.034 0.000 0.639 319 G HN 0.364 nan 8.290 nan 0.000 0.514 320 D N 1.424 121.899 120.400 0.125 0.000 2.313 320 D HA 0.540 5.180 4.640 0.000 0.000 0.247 320 D C 0.491 176.905 176.300 0.191 0.000 1.094 320 D CA 0.286 54.383 54.000 0.161 0.000 0.925 320 D CB 1.220 42.173 40.800 0.254 0.000 1.188 320 D HN 0.536 nan 8.370 nan 0.000 0.430 321 K N -0.886 119.508 120.400 -0.010 0.000 2.480 321 K HA 0.692 5.012 4.320 0.000 0.000 0.258 321 K C -0.662 175.623 176.600 -0.526 0.000 0.990 321 K CA -0.898 55.246 56.287 -0.238 0.000 0.857 321 K CB 1.879 34.272 32.500 -0.179 0.000 1.384 321 K HN 0.281 nan 8.250 nan 0.000 0.446 322 V N -2.776 116.669 119.914 -0.783 0.000 3.202 322 V HA 0.767 4.887 4.120 0.000 0.000 0.306 322 V C -1.360 174.370 176.094 -0.607 0.000 1.283 322 V CA -1.100 60.729 62.300 -0.785 0.000 1.065 322 V CB 1.938 32.994 31.823 -1.278 0.000 1.079 322 V HN 1.052 nan 8.190 nan 0.000 0.448 323 K N 0.867 120.968 120.400 -0.499 0.000 2.536 323 K HA 0.944 5.264 4.320 0.000 0.000 0.269 323 K C -1.210 175.168 176.600 -0.371 0.000 0.965 323 K CA -0.473 55.552 56.287 -0.437 0.000 0.860 323 K CB 2.464 34.759 32.500 -0.342 0.000 1.423 323 K HN 1.748 nan 8.250 nan 0.000 0.438 324 A N 1.822 124.428 122.820 -0.358 0.000 2.375 324 A HA 0.406 4.726 4.320 0.000 0.000 0.291 324 A C -1.860 175.523 177.584 -0.334 0.000 1.160 324 A CA -0.590 51.312 52.037 -0.226 0.000 0.747 324 A CB 0.468 19.494 19.000 0.043 0.000 1.170 324 A HN 0.806 nan 8.150 nan 0.000 0.458 325 H N 0.870 119.597 119.070 -0.570 0.000 2.458 325 H HA 0.619 5.175 4.556 0.000 0.000 0.330 325 H C -1.683 173.294 175.328 -0.586 0.000 1.111 325 H CA -0.160 55.634 56.048 -0.423 0.000 1.245 325 H CB 1.057 30.631 29.762 -0.313 0.000 1.456 325 H HN 0.618 nan 8.280 nan 0.000 0.488 326 Y N 2.683 123.099 120.300 0.193 0.000 2.402 326 Y HA 0.208 4.758 4.550 0.000 0.000 0.325 326 Y C 1.194 177.183 175.900 0.149 0.000 1.009 326 Y CA -0.465 57.721 58.100 0.144 0.000 1.278 326 Y CB 1.817 40.326 38.460 0.081 0.000 1.105 326 Y HN 0.958 nan 8.280 nan 0.000 0.476 327 G N 2.043 110.933 108.800 0.149 0.000 2.499 327 G HA2 -0.003 3.957 3.960 0.000 0.000 0.221 327 G HA3 -0.003 3.957 3.960 0.000 0.000 0.221 327 G C 0.676 175.415 174.900 -0.269 0.000 1.109 327 G CA 0.863 45.907 45.100 -0.094 0.000 0.749 327 G HN 0.783 nan 8.290 nan 0.000 0.568 328 G N -1.171 107.599 108.800 -0.049 0.000 2.566 328 G HA2 0.527 4.487 3.960 0.000 0.000 0.311 328 G HA3 0.527 4.487 3.960 0.000 0.000 0.311 328 G C -1.941 173.055 174.900 0.159 0.000 1.322 328 G CA -0.703 44.375 45.100 -0.037 0.000 0.969 328 G HN 0.198 nan 8.290 nan 0.000 0.490 329 F N 1.659 121.575 119.950 -0.057 0.000 2.605 329 F HA 0.726 5.253 4.527 0.000 0.000 0.320 329 F C -0.889 174.862 175.800 -0.081 0.000 1.159 329 F CA -0.719 57.234 58.000 -0.078 0.000 0.999 329 F CB 2.091 41.072 39.000 -0.033 0.000 1.258 329 F HN 0.495 nan 8.300 nan 0.000 0.464 330 T N 5.190 119.473 114.554 -0.451 0.000 2.933 330 T HA 0.675 5.025 4.350 0.000 0.000 0.305 330 T C -1.646 172.739 174.700 -0.525 0.000 1.092 330 T CA -0.687 61.118 62.100 -0.492 0.000 1.008 330 T CB 2.082 70.822 68.868 -0.212 0.000 1.102 330 T HN 0.395 nan 8.240 nan 0.000 0.469 331 V N 3.701 123.363 119.914 -0.419 0.000 2.482 331 V HA 0.358 4.478 4.120 0.000 0.000 0.295 331 V C -0.257 175.840 176.094 0.005 0.000 1.026 331 V CA -0.946 61.252 62.300 -0.170 0.000 0.856 331 V CB 1.762 33.513 31.823 -0.120 0.000 1.001 331 V HN 0.762 nan 8.190 nan 0.000 0.424 332 Q N 2.628 122.488 119.800 0.100 0.000 2.526 332 Q HA 0.244 4.584 4.340 0.000 0.000 0.207 332 Q C 0.335 176.455 176.000 0.199 0.000 1.078 332 Q CA -0.206 55.668 55.803 0.119 0.000 1.041 332 Q CB 0.559 29.369 28.738 0.121 0.000 1.228 332 Q HN 0.940 nan 8.270 nan 0.000 0.603 333 N N -1.006 117.769 118.700 0.125 0.000 2.322 333 N HA -0.068 4.672 4.740 0.000 0.000 0.270 333 N C 0.703 176.137 175.510 -0.127 0.000 1.286 333 N CA -0.091 53.025 53.050 0.110 0.000 0.948 333 N CB 0.332 38.860 38.487 0.067 0.000 1.164 333 N HN 0.668 nan 8.380 nan 0.000 0.551 334 E N -0.855 119.163 120.200 -0.303 0.000 2.110 334 E HA -0.205 4.145 4.350 0.000 0.000 0.193 334 E C 1.706 178.156 176.600 -0.249 0.000 0.988 334 E CA 1.297 57.303 56.400 -0.656 0.000 0.804 334 E CB -0.425 29.130 29.700 -0.242 0.000 0.745 334 E HN 0.669 nan 8.360 nan 0.000 0.458 335 A N 0.977 123.734 122.820 -0.107 0.000 2.032 335 A HA -0.162 4.158 4.320 0.000 0.000 0.221 335 A C 1.553 179.100 177.584 -0.062 0.000 1.165 335 A CA 1.391 53.391 52.037 -0.061 0.000 0.645 335 A CB -0.270 18.716 19.000 -0.025 0.000 0.807 335 A HN 0.267 nan 8.150 nan 0.000 0.453 336 N N -0.423 118.253 118.700 -0.041 0.000 2.321 336 N HA 0.119 4.859 4.740 0.000 0.000 0.242 336 N C -0.603 174.962 175.510 0.091 0.000 1.141 336 N CA 0.036 53.107 53.050 0.034 0.000 0.864 336 N CB 0.360 38.913 38.487 0.110 0.000 1.100 336 N HN 0.416 nan 8.380 nan 0.000 0.510 337 K N 0.318 120.706 120.400 -0.020 0.000 2.975 337 K HA -0.238 4.082 4.320 0.000 0.000 0.257 337 K C -0.878 175.983 176.600 0.434 0.000 1.005 337 K CA 0.355 56.736 56.287 0.157 0.000 0.738 337 K CB -1.627 30.905 32.500 0.054 0.000 1.236 337 K HN 0.288 nan 8.250 nan 0.000 0.483 338 Y N -1.926 118.612 120.300 0.398 0.000 3.389 338 Y HA -0.296 4.254 4.550 0.000 0.000 0.213 338 Y C 0.792 177.024 175.900 0.552 0.000 1.272 338 Y CA 1.220 59.544 58.100 0.374 0.000 1.444 338 Y CB -2.325 36.270 38.460 0.226 0.000 1.445 338 Y HN 0.466 nan 8.280 nan 0.000 0.583 339 Q N 0.840 120.976 119.800 0.560 0.000 2.286 339 Q HA 0.286 4.626 4.340 0.000 0.000 0.290 339 Q C 0.300 176.384 176.000 0.140 0.000 1.049 339 Q CA 0.027 56.073 55.803 0.406 0.000 0.923 339 Q CB 0.517 29.434 28.738 0.299 0.000 1.183 339 Q HN 0.588 nan 8.270 nan 0.000 0.383 340 I N 2.289 122.782 120.570 -0.127 0.000 2.488 340 I HA 0.343 4.513 4.170 0.000 0.000 0.299 340 I C -0.893 175.046 176.117 -0.298 0.000 0.984 340 I CA -0.126 60.892 61.300 -0.469 0.000 1.250 340 I CB 1.549 38.762 38.000 -1.312 0.000 1.389 340 I HN 0.577 nan 8.210 nan 0.000 0.488 341 S N 7.066 122.624 115.700 -0.236 0.000 2.677 341 S HA 0.702 5.172 4.470 0.000 0.000 0.283 341 S C -1.220 173.336 174.600 -0.074 0.000 1.159 341 S CA -0.502 57.613 58.200 -0.142 0.000 1.001 341 S CB 1.176 64.314 63.200 -0.104 0.000 1.032 341 S HN 0.611 nan 8.310 nan 0.000 0.487 342 V N 2.585 122.448 119.914 -0.086 0.000 2.971 342 V HA 0.929 5.049 4.120 0.000 0.000 0.309 342 V C -0.891 175.221 176.094 0.031 0.000 1.130 342 V CA -0.955 61.312 62.300 -0.054 0.000 0.964 342 V CB 1.436 33.041 31.823 -0.364 0.000 1.029 342 V HN 1.034 nan 8.190 nan 0.000 0.427 343 N N 0.685 119.470 118.700 0.141 0.000 3.243 343 N HA 0.487 5.227 4.740 0.000 0.000 0.280 343 N C -0.896 174.747 175.510 0.221 0.000 1.545 343 N CA -0.769 52.383 53.050 0.169 0.000 0.854 343 N CB 0.840 39.367 38.487 0.065 0.000 1.612 343 N HN 0.760 nan 8.380 nan 0.000 0.577 344 K N -1.117 119.371 120.400 0.146 0.000 3.419 344 K HA -0.271 4.049 4.320 0.000 0.000 0.272 344 K C -1.301 175.357 176.600 0.097 0.000 0.973 344 K CA 0.335 56.673 56.287 0.085 0.000 0.749 344 K CB -1.693 30.793 32.500 -0.024 0.000 1.403 344 K HN 0.543 nan 8.250 nan 0.000 0.456 345 Y N 2.008 122.323 120.300 0.025 0.000 2.326 345 Y HA 0.294 4.845 4.550 0.000 0.000 0.333 345 Y C 0.423 176.248 175.900 -0.126 0.000 1.240 345 Y CA 0.009 58.019 58.100 -0.151 0.000 1.365 345 Y CB 0.776 39.180 38.460 -0.094 0.000 1.289 345 Y HN 0.360 nan 8.280 nan 0.000 0.548 346 R N 3.275 122.887 120.500 -1.479 0.000 2.664 346 R HA 0.708 5.048 4.340 0.000 0.000 0.260 346 R C -1.209 174.404 176.300 -1.145 0.000 1.062 346 R CA -0.347 55.123 56.100 -1.051 0.000 0.902 346 R CB 1.093 31.127 30.300 -0.443 0.000 1.258 346 R HN 1.197 nan 8.270 nan 0.000 0.465 347 G N 0.148 108.549 108.800 -0.664 0.000 2.339 347 G HA2 0.165 4.125 3.960 0.000 0.000 0.275 347 G HA3 0.165 4.125 3.960 0.000 0.000 0.275 347 G C -0.049 174.775 174.900 -0.128 0.000 1.323 347 G CA -0.132 44.747 45.100 -0.369 0.000 0.927 347 G HN 0.923 nan 8.290 nan 0.000 0.486 348 T N -2.564 111.909 114.554 -0.135 0.000 2.959 348 T HA 0.529 4.880 4.350 0.000 0.000 0.254 348 T C 2.158 176.761 174.700 -0.161 0.000 1.003 348 T CA 1.480 63.505 62.100 -0.126 0.000 0.950 348 T CB 0.703 69.445 68.868 -0.211 0.000 1.090 348 T HN 1.661 nan 8.240 nan 0.000 0.503 349 A N 1.550 124.251 122.820 -0.199 0.000 2.167 349 A HA 0.594 4.914 4.320 0.000 0.000 0.214 349 A C 1.478 179.217 177.584 0.259 0.000 1.151 349 A CA 0.513 52.406 52.037 -0.240 0.000 0.735 349 A CB -1.058 17.568 19.000 -0.623 0.000 0.802 349 A HN 1.552 nan 8.150 nan 0.000 0.467 350 G N -0.616 108.384 108.800 0.333 0.000 3.039 350 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 350 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 350 G C -0.264 174.777 174.900 0.235 0.000 1.066 350 G CA -0.125 45.151 45.100 0.293 0.000 0.774 350 G HN 0.560 nan 8.290 nan 0.000 0.591 351 N N 1.381 119.844 118.700 -0.394 0.000 3.127 351 N HA 0.298 5.038 4.740 0.000 0.000 0.317 351 N C 1.971 177.445 175.510 -0.060 0.000 1.242 351 N CA 0.596 53.292 53.050 -0.591 0.000 1.203 351 N CB -0.232 37.596 38.487 -1.099 0.000 1.462 351 N HN 0.921 nan 8.380 nan 0.000 0.546 352 A N 1.746 124.616 122.820 0.084 0.000 1.940 352 A HA -0.169 4.151 4.320 0.000 0.000 0.219 352 A C 2.035 179.600 177.584 -0.031 0.000 1.176 352 A CA 0.986 52.922 52.037 -0.169 0.000 0.631 352 A CB -0.310 18.169 19.000 -0.869 0.000 0.814 352 A HN 0.594 nan 8.150 nan 0.000 0.446 353 L N -1.830 119.459 121.223 0.110 0.000 2.046 353 L HA -0.177 4.163 4.340 0.000 0.000 0.208 353 L C 2.776 179.672 176.870 0.044 0.000 1.077 353 L CA 1.700 56.606 54.840 0.110 0.000 0.747 353 L CB -0.517 41.495 42.059 -0.078 0.000 0.896 353 L HN 0.433 nan 8.230 nan 0.000 0.432 354 M N -1.221 118.419 119.600 0.066 0.000 2.447 354 M HA -0.034 4.446 4.480 0.000 0.000 0.266 354 M C 0.974 177.266 176.300 -0.014 0.000 1.120 354 M CA 0.992 56.310 55.300 0.030 0.000 1.166 354 M CB 0.107 32.765 32.600 0.097 0.000 1.349 354 M HN 0.091 nan 8.290 nan 0.000 0.463 355 D N 0.035 120.414 120.400 -0.035 0.000 2.407 355 D HA 0.271 4.912 4.640 0.000 0.000 0.208 355 D C 0.938 177.199 176.300 -0.065 0.000 1.083 355 D CA 0.649 54.618 54.000 -0.051 0.000 0.844 355 D CB 0.622 41.386 40.800 -0.060 0.000 0.967 355 D HN 0.370 nan 8.370 nan 0.000 0.506 356 G N 1.170 109.922 108.800 -0.080 0.000 2.760 356 G HA2 -0.021 3.940 3.960 0.000 0.000 0.246 356 G HA3 -0.021 3.940 3.960 0.000 0.000 0.246 356 G C -0.013 174.831 174.900 -0.093 0.000 1.359 356 G CA -0.514 44.522 45.100 -0.107 0.000 0.861 356 G HN 0.435 nan 8.290 nan 0.000 0.541 357 A N -0.066 122.694 122.820 -0.101 0.000 2.492 357 A HA 0.596 4.916 4.320 0.000 0.000 0.254 357 A C 1.769 179.325 177.584 -0.046 0.000 1.091 357 A CA 1.227 53.218 52.037 -0.077 0.000 0.768 357 A CB 0.136 19.082 19.000 -0.090 0.000 1.028 357 A HN 2.325 nan 8.150 nan 0.000 0.498 358 S N 1.956 117.645 115.700 -0.018 0.000 2.474 358 S HA -0.181 4.289 4.470 0.000 0.000 0.235 358 S C 1.288 175.887 174.600 -0.002 0.000 0.997 358 S CA 1.387 59.587 58.200 -0.001 0.000 0.949 358 S CB -0.257 62.960 63.200 0.028 0.000 0.766 358 S HN 0.782 nan 8.310 nan 0.000 0.517 359 Q N 0.786 120.582 119.800 -0.006 0.000 2.378 359 Q HA 0.333 4.674 4.340 0.000 0.000 0.205 359 Q C 0.468 176.457 176.000 -0.019 0.000 0.954 359 Q CA 0.478 56.277 55.803 -0.007 0.000 0.901 359 Q CB -0.260 28.476 28.738 -0.003 0.000 0.981 359 Q HN 0.593 nan 8.270 nan 0.000 0.483 360 L N -0.337 120.867 121.223 -0.032 0.000 2.400 360 L HA 0.527 4.867 4.340 0.000 0.000 0.264 360 L C -0.063 176.786 176.870 -0.034 0.000 1.061 360 L CA -0.665 54.151 54.840 -0.040 0.000 0.799 360 L CB 0.861 42.884 42.059 -0.061 0.000 1.240 360 L HN 0.085 nan 8.230 nan 0.000 0.461 361 M N -0.761 118.819 119.600 -0.034 0.000 2.575 361 M HA 0.499 4.979 4.480 0.000 0.000 0.284 361 M C 0.432 176.714 176.300 -0.030 0.000 1.253 361 M CA -0.158 55.126 55.300 -0.028 0.000 0.861 361 M CB 2.242 34.830 32.600 -0.020 0.000 1.733 361 M HN 0.829 nan 8.290 nan 0.000 0.462 362 G N 0.980 109.765 108.800 -0.025 0.000 2.583 362 G HA2 -0.306 3.654 3.960 0.000 0.000 0.292 362 G HA3 -0.306 3.654 3.960 0.000 0.000 0.292 362 G C 0.480 175.362 174.900 -0.031 0.000 1.203 362 G CA 0.942 46.028 45.100 -0.024 0.000 0.987 362 G HN 0.887 nan 8.290 nan 0.000 0.554 363 E N 0.309 120.491 120.200 -0.030 0.000 2.072 363 E HA -0.097 4.253 4.350 0.000 0.000 0.190 363 E C 2.405 178.975 176.600 -0.051 0.000 0.982 363 E CA 0.945 57.325 56.400 -0.034 0.000 0.803 363 E CB -0.183 29.502 29.700 -0.024 0.000 0.755 363 E HN 0.442 nan 8.360 nan 0.000 0.453 364 N N 0.900 119.567 118.700 -0.055 0.000 2.258 364 N HA -0.218 4.522 4.740 0.000 0.000 0.187 364 N C 1.721 177.178 175.510 -0.088 0.000 1.012 364 N CA 1.043 54.048 53.050 -0.075 0.000 0.870 364 N CB -0.325 38.121 38.487 -0.068 0.000 0.977 364 N HN 0.240 nan 8.380 nan 0.000 0.434 365 R N 0.506 120.962 120.500 -0.073 0.000 2.057 365 R HA -0.042 4.298 4.340 0.000 0.000 0.224 365 R C 2.118 178.366 176.300 -0.087 0.000 1.136 365 R CA 1.643 57.696 56.100 -0.079 0.000 0.968 365 R CB -0.414 29.850 30.300 -0.059 0.000 0.863 365 R HN 0.314 nan 8.270 nan 0.000 0.433 366 T N 0.154 114.666 114.554 -0.069 0.000 2.822 366 T HA -0.222 4.128 4.350 0.000 0.000 0.270 366 T C 1.851 176.501 174.700 -0.083 0.000 1.064 366 T CA 1.728 63.788 62.100 -0.067 0.000 1.131 366 T CB -0.431 68.410 68.868 -0.046 0.000 0.858 366 T HN 0.484 nan 8.240 nan 0.000 0.483 367 M N 1.646 121.193 119.600 -0.089 0.000 2.659 367 M HA 0.200 4.680 4.480 0.000 0.000 0.243 367 M C 1.615 177.830 176.300 -0.141 0.000 1.111 367 M CA 1.144 56.385 55.300 -0.098 0.000 1.070 367 M CB -0.683 31.860 32.600 -0.096 0.000 1.525 367 M HN 0.304 nan 8.290 nan 0.000 0.517 368 T N -1.829 112.622 114.554 -0.171 0.000 3.134 368 T HA 0.435 4.786 4.350 0.000 0.000 0.260 368 T C 0.325 174.812 174.700 -0.356 0.000 1.027 368 T CA -0.477 61.478 62.100 -0.242 0.000 0.913 368 T CB -0.308 68.433 68.868 -0.211 0.000 1.046 368 T HN 0.362 nan 8.240 nan 0.000 0.553 369 I N 2.330 122.739 120.570 -0.268 0.000 2.441 369 I HA 0.240 4.410 4.170 0.000 0.000 0.287 369 I C 1.425 177.362 176.117 -0.300 0.000 1.049 369 I CA -0.711 60.447 61.300 -0.237 0.000 1.381 369 I CB 0.874 38.800 38.000 -0.123 0.000 1.409 369 I HN 0.256 nan 8.210 nan 0.000 0.523 370 H N 3.128 122.183 119.070 -0.024 0.000 2.520 370 H HA 0.073 4.629 4.556 0.000 0.000 0.279 370 H C 0.615 175.864 175.328 -0.131 0.000 0.990 370 H CA 0.070 56.094 56.048 -0.040 0.000 1.288 370 H CB 0.052 29.810 29.762 -0.006 0.000 1.446 370 H HN 0.509 nan 8.280 nan 0.000 0.538 371 N N 0.766 119.439 118.700 -0.045 0.000 2.357 371 N HA -0.027 4.713 4.740 0.000 0.000 0.257 371 N C 1.312 176.748 175.510 -0.124 0.000 1.250 371 N CA 1.486 54.467 53.050 -0.114 0.000 0.862 371 N CB 0.307 38.744 38.487 -0.084 0.000 1.066 371 N HN 0.578 nan 8.380 nan 0.000 0.468 372 G N 2.515 111.216 108.800 -0.165 0.000 2.253 372 G HA2 -0.255 3.705 3.960 0.000 0.000 0.251 372 G HA3 -0.255 3.705 3.960 0.000 0.000 0.251 372 G C 0.243 174.967 174.900 -0.293 0.000 0.998 372 G CA 0.372 45.356 45.100 -0.193 0.000 0.621 372 G HN 0.535 nan 8.290 nan 0.000 0.524 373 M N 0.318 119.802 119.600 -0.194 0.000 2.198 373 M HA 0.599 5.079 4.480 0.000 0.000 0.315 373 M C 0.696 176.979 176.300 -0.030 0.000 1.134 373 M CA -0.484 54.724 55.300 -0.152 0.000 1.171 373 M CB -0.366 32.286 32.600 0.087 0.000 1.413 373 M HN 0.023 nan 8.290 nan 0.000 0.467 374 F N 0.015 120.163 119.950 0.328 0.000 2.380 374 F HA 0.445 4.972 4.527 0.000 0.000 0.319 374 F C 0.101 176.180 175.800 0.466 0.000 1.113 374 F CA -0.687 57.562 58.000 0.415 0.000 1.056 374 F CB 0.330 39.501 39.000 0.286 0.000 1.289 374 F HN 0.298 nan 8.300 nan 0.000 0.515 375 F N 0.550 120.806 119.950 0.511 0.000 2.384 375 F HA 0.527 5.055 4.527 0.000 0.000 0.338 375 F C 0.024 176.042 175.800 0.363 0.000 1.103 375 F CA 0.022 58.079 58.000 0.094 0.000 1.157 375 F CB 0.769 39.743 39.000 -0.044 0.000 1.167 375 F HN 0.269 nan 8.300 nan 0.000 0.529 376 S N 1.744 117.249 115.700 -0.325 0.000 2.569 376 S HA 0.709 5.179 4.470 0.000 0.000 0.280 376 S C -0.831 173.693 174.600 -0.128 0.000 1.111 376 S CA -0.731 57.499 58.200 0.050 0.000 0.887 376 S CB 1.976 65.293 63.200 0.195 0.000 1.095 376 S HN 0.771 nan 8.310 nan 0.000 0.476 377 T N -0.662 113.994 114.554 0.168 0.000 2.896 377 T HA 0.449 4.799 4.350 0.000 0.000 0.297 377 T C 0.632 175.446 174.700 0.191 0.000 1.108 377 T CA -0.840 61.368 62.100 0.181 0.000 1.004 377 T CB 0.555 69.621 68.868 0.330 0.000 1.159 377 T HN 0.658 nan 8.240 nan 0.000 0.499 378 Y N 0.865 121.228 120.300 0.104 0.000 2.465 378 Y HA -0.015 4.535 4.550 0.000 0.000 0.289 378 Y C 1.282 177.223 175.900 0.068 0.000 1.150 378 Y CA 1.418 59.559 58.100 0.067 0.000 1.293 378 Y CB -0.729 37.773 38.460 0.071 0.000 0.977 378 Y HN 0.696 nan 8.280 nan 0.000 0.556 379 D N -0.248 119.921 120.400 -0.384 0.000 2.395 379 D HA 0.139 4.779 4.640 0.000 0.000 0.213 379 D C -0.074 176.144 176.300 -0.137 0.000 1.110 379 D CA -0.185 53.622 54.000 -0.321 0.000 0.835 379 D CB 0.031 40.555 40.800 -0.461 0.000 0.965 379 D HN 0.284 nan 8.370 nan 0.000 0.505 380 R N 1.183 121.650 120.500 -0.055 0.000 2.921 380 R HA 0.180 4.520 4.340 0.000 0.000 0.269 380 R C -1.992 174.285 176.300 -0.038 0.000 1.696 380 R CA -0.423 55.606 56.100 -0.119 0.000 1.161 380 R CB 0.349 30.494 30.300 -0.259 0.000 1.337 380 R HN -0.133 nan 8.270 nan 0.000 0.496 381 D N 1.669 122.039 120.400 -0.049 0.000 2.336 381 D HA 0.180 4.820 4.640 0.000 0.000 0.249 381 D C -0.464 175.842 176.300 0.010 0.000 1.213 381 D CA 0.055 54.059 54.000 0.007 0.000 0.870 381 D CB 0.778 41.574 40.800 -0.006 0.000 1.076 381 D HN 0.410 nan 8.370 nan 0.000 0.483 382 N N 3.337 122.093 118.700 0.095 0.000 2.365 382 N HA 0.083 4.823 4.740 0.000 0.000 0.257 382 N C -0.798 174.882 175.510 0.284 0.000 1.287 382 N CA -0.374 52.759 53.050 0.140 0.000 0.882 382 N CB 0.406 38.986 38.487 0.155 0.000 1.250 382 N HN 0.576 nan 8.380 nan 0.000 0.507 383 D N -1.237 119.309 120.400 0.243 0.000 2.414 383 D HA 0.175 4.816 4.640 0.000 0.000 0.251 383 D C 1.476 177.944 176.300 0.278 0.000 1.252 383 D CA -0.412 53.761 54.000 0.290 0.000 0.999 383 D CB 0.353 41.319 40.800 0.277 0.000 1.093 383 D HN -0.031 nan 8.370 nan 0.000 0.515 384 G N -1.866 107.092 108.800 0.262 0.000 2.985 384 G HA2 -0.071 3.889 3.960 0.000 0.000 0.209 384 G HA3 -0.071 3.889 3.960 0.000 0.000 0.209 384 G C -0.438 174.626 174.900 0.273 0.000 1.165 384 G CA -0.536 44.697 45.100 0.222 0.000 0.776 384 G HN 0.437 nan 8.290 nan 0.000 0.541 385 W N 3.240 124.577 121.300 0.061 0.000 2.247 385 W HA 0.542 5.203 4.660 0.000 0.000 0.394 385 W C 0.088 176.624 176.519 0.028 0.000 0.939 385 W CA -2.084 55.281 57.345 0.034 0.000 1.548 385 W CB -0.634 28.838 29.460 0.020 0.000 1.610 385 W HN -0.142 nan 8.180 nan 0.000 0.336 386 L N 4.983 126.286 121.223 0.133 0.000 2.464 386 L HA 0.572 4.912 4.340 0.000 0.000 0.264 386 L C 1.017 177.790 176.870 -0.161 0.000 1.199 386 L CA 0.140 54.976 54.840 -0.005 0.000 0.818 386 L CB 0.527 42.608 42.059 0.038 0.000 1.102 386 L HN 0.358 nan 8.230 nan 0.000 0.473 387 T N -0.543 113.907 114.554 -0.172 0.000 2.615 387 T HA -0.013 4.337 4.350 0.000 0.000 0.200 387 T C -0.617 173.966 174.700 -0.195 0.000 2.322 387 T CA -0.015 61.954 62.100 -0.218 0.000 0.995 387 T CB -0.624 68.007 68.868 -0.395 0.000 2.464 387 T HN 0.854 nan 8.240 nan 0.000 0.318 388 S N 0.324 115.904 115.700 -0.200 0.000 3.073 388 S HA 0.329 4.799 4.470 0.000 0.000 0.252 388 S C -0.773 173.729 174.600 -0.163 0.000 0.953 388 S CA -0.275 57.833 58.200 -0.154 0.000 1.105 388 S CB 0.313 63.450 63.200 -0.105 0.000 1.070 388 S HN 0.705 nan 8.310 nan 0.000 0.574 389 D N 3.581 123.839 120.400 -0.236 0.000 2.380 389 D HA 0.252 4.892 4.640 0.000 0.000 0.230 389 D C -1.282 174.911 176.300 -0.179 0.000 1.154 389 D CA -1.753 52.124 54.000 -0.205 0.000 0.859 389 D CB 1.854 42.496 40.800 -0.264 0.000 1.045 389 D HN 0.126 nan 8.370 nan 0.000 0.495 390 P HA -0.114 nan 4.420 nan 0.000 0.219 390 P C 0.862 178.126 177.300 -0.060 0.000 1.146 390 P CA 0.726 63.780 63.100 -0.077 0.000 0.808 390 P CB 0.456 32.126 31.700 -0.051 0.000 0.779 391 R N -0.293 120.173 120.500 -0.057 0.000 2.300 391 R HA 0.153 4.493 4.340 0.000 0.000 0.199 391 R C 0.756 177.034 176.300 -0.037 0.000 0.920 391 R CA 0.289 56.366 56.100 -0.039 0.000 1.046 391 R CB 0.154 30.448 30.300 -0.009 0.000 0.984 391 R HN 0.191 nan 8.270 nan 0.000 0.493 392 K N 1.588 121.948 120.400 -0.068 0.000 2.602 392 K HA 0.197 4.517 4.320 0.000 0.000 0.201 392 K C -0.626 175.952 176.600 -0.037 0.000 1.070 392 K CA -0.092 56.191 56.287 -0.007 0.000 1.026 392 K CB 1.150 33.579 32.500 -0.119 0.000 1.534 392 K HN 0.039 nan 8.250 nan 0.000 0.560 393 Q N -0.336 119.529 119.800 0.109 0.000 2.416 393 Q HA 0.271 4.612 4.340 0.000 0.000 0.279 393 Q C 0.494 176.592 176.000 0.163 0.000 1.101 393 Q CA -0.894 54.996 55.803 0.146 0.000 0.830 393 Q CB 1.777 30.529 28.738 0.022 0.000 1.402 393 Q HN 0.357 nan 8.270 nan 0.000 0.445 394 c N -0.105 118.540 118.600 0.075 0.000 2.446 394 c HA -0.030 4.540 4.570 0.000 0.000 0.277 394 c C 1.398 175.167 174.090 -0.535 0.000 1.275 394 c CA 0.560 56.744 56.329 -0.241 0.000 1.727 394 c CB -0.115 42.168 42.510 -0.378 0.000 2.010 394 c HN 0.688 nan 8.230 nan 0.000 0.486 395 S N 0.705 116.151 115.700 -0.424 0.000 2.422 395 S HA 0.458 4.928 4.470 0.000 0.000 0.308 395 S C -0.388 174.207 174.600 -0.009 0.000 1.097 395 S CA -0.389 57.666 58.200 -0.241 0.000 1.099 395 S CB -0.004 63.175 63.200 -0.035 0.000 0.976 395 S HN 0.432 nan 8.310 nan 0.000 0.471 396 K N 2.246 122.647 120.400 0.002 0.000 2.312 396 K HA 0.353 4.673 4.320 0.000 0.000 0.236 396 K C -0.380 176.250 176.600 0.050 0.000 1.079 396 K CA -1.045 55.244 56.287 0.003 0.000 0.900 396 K CB 0.804 33.094 32.500 -0.349 0.000 1.297 396 K HN 0.705 nan 8.250 nan 0.000 0.498 397 E N 0.349 120.593 120.200 0.074 0.000 2.568 397 E HA -0.124 4.226 4.350 0.000 0.000 0.262 397 E C 0.101 176.613 176.600 -0.148 0.000 0.961 397 E CA 1.029 57.310 56.400 -0.198 0.000 0.945 397 E CB 0.206 29.929 29.700 0.037 0.000 0.924 397 E HN 0.689 nan 8.360 nan 0.000 0.467 398 A N 2.136 124.733 122.820 -0.371 0.000 3.930 398 A HA -0.205 4.115 4.320 0.000 0.000 0.267 398 A C 0.825 178.369 177.584 -0.066 0.000 0.971 398 A CA 1.270 53.199 52.037 -0.180 0.000 1.197 398 A CB -2.344 16.586 19.000 -0.115 0.000 1.073 398 A HN 0.852 nan 8.150 nan 0.000 0.871 399 G N -0.481 108.303 108.800 -0.028 0.000 2.503 399 G HA2 0.613 4.573 3.960 0.000 0.000 0.257 399 G HA3 0.613 4.573 3.960 0.000 0.000 0.257 399 G C 0.541 175.528 174.900 0.146 0.000 1.214 399 G CA 0.438 45.584 45.100 0.077 0.000 0.839 399 G HN 1.494 nan 8.290 nan 0.000 0.559 400 G N -0.832 108.080 108.800 0.187 0.000 2.562 400 G HA2 0.546 4.506 3.960 0.000 0.000 0.275 400 G HA3 0.546 4.506 3.960 0.000 0.000 0.275 400 G C 0.385 175.335 174.900 0.084 0.000 1.196 400 G CA 0.022 45.265 45.100 0.239 0.000 0.908 400 G HN 0.839 nan 8.290 nan 0.000 0.524 401 G N -1.101 107.479 108.800 -0.367 0.000 2.372 401 G HA2 0.498 4.458 3.960 0.000 0.000 0.283 401 G HA3 0.498 4.458 3.960 0.000 0.000 0.283 401 G C -0.856 173.413 174.900 -1.052 0.000 1.177 401 G CA -0.489 43.969 45.100 -1.068 0.000 0.842 401 G HN 0.574 nan 8.290 nan 0.000 0.503 402 W N 2.444 122.734 121.300 -1.684 0.000 2.937 402 W HA 0.316 4.976 4.660 0.000 0.000 0.360 402 W C -1.262 174.503 176.519 -1.257 0.000 1.215 402 W CA -1.236 55.240 57.345 -1.447 0.000 1.183 402 W CB 1.214 29.863 29.460 -1.352 0.000 1.458 402 W HN 0.427 nan 8.180 nan 0.000 0.574 403 W N 4.216 124.719 121.300 -1.327 0.000 1.611 403 W HA 0.177 4.837 4.660 0.000 0.000 0.395 403 W C -0.746 175.623 176.519 -0.250 0.000 0.698 403 W CA -0.409 56.555 57.345 -0.634 0.000 1.845 403 W CB -0.952 28.147 29.460 -0.603 0.000 1.818 403 W HN 0.077 nan 8.180 nan 0.000 0.270 404 Y N 1.514 121.919 120.300 0.175 0.000 2.457 404 Y HA -0.101 4.449 4.550 0.000 0.000 0.341 404 Y C 1.407 177.433 175.900 0.211 0.000 1.240 404 Y CA 1.069 59.355 58.100 0.310 0.000 1.437 404 Y CB 0.463 39.056 38.460 0.221 0.000 1.328 404 Y HN 0.185 nan 8.280 nan 0.000 0.588 405 N N 1.237 120.128 118.700 0.318 0.000 2.871 405 N HA 0.171 4.911 4.740 0.000 0.000 0.204 405 N C -0.392 175.194 175.510 0.127 0.000 1.233 405 N CA 0.186 53.319 53.050 0.139 0.000 1.124 405 N CB 0.499 38.970 38.487 -0.026 0.000 1.414 405 N HN 0.650 nan 8.380 nan 0.000 0.511 406 R N 0.121 120.626 120.500 0.009 0.000 2.568 406 R HA 0.369 4.709 4.340 0.000 0.000 0.232 406 R C -0.700 175.449 176.300 -0.253 0.000 1.412 406 R CA -0.157 55.870 56.100 -0.123 0.000 1.492 406 R CB -0.575 29.660 30.300 -0.108 0.000 1.441 406 R HN 0.372 nan 8.270 nan 0.000 0.768 407 c N -0.119 118.367 118.600 -0.190 0.000 2.426 407 c HA 0.390 4.960 4.570 0.000 0.000 0.436 407 c C 0.106 174.365 174.090 0.281 0.000 1.380 407 c CA 0.045 56.406 56.329 0.053 0.000 2.446 407 c CB 0.378 42.941 42.510 0.088 0.000 2.794 407 c HN 0.751 nan 8.230 nan 0.000 0.559 408 H N -1.950 117.172 119.070 0.088 0.000 3.037 408 H HA 0.533 5.089 4.556 0.000 0.000 0.336 408 H C -0.334 175.030 175.328 0.060 0.000 1.323 408 H CA 0.183 56.339 56.048 0.180 0.000 1.159 408 H CB 1.192 31.235 29.762 0.468 0.000 1.882 408 H HN -0.029 nan 8.280 nan 0.000 0.535 409 A N 1.228 124.180 122.820 0.220 0.000 2.127 409 A HA 0.694 5.014 4.320 0.000 0.000 0.204 409 A C 0.637 178.245 177.584 0.040 0.000 1.243 409 A CA 0.663 52.710 52.037 0.017 0.000 0.887 409 A CB 0.266 19.214 19.000 -0.086 0.000 0.933 409 A HN 1.081 nan 8.150 nan 0.000 0.479 410 A N -0.185 122.770 122.820 0.225 0.000 2.520 410 A HA 0.662 4.982 4.320 0.000 0.000 0.298 410 A C -1.431 175.925 177.584 -0.380 0.000 1.051 410 A CA -0.526 51.392 52.037 -0.197 0.000 0.690 410 A CB 1.040 19.542 19.000 -0.829 0.000 1.281 410 A HN 0.105 nan 8.150 nan 0.000 0.402 411 N N 1.981 120.361 118.700 -0.533 0.000 2.653 411 N HA 0.381 5.121 4.740 0.000 0.000 0.261 411 N C -2.716 172.346 175.510 -0.745 0.000 1.216 411 N CA -1.466 50.954 53.050 -1.049 0.000 0.784 411 N CB 1.986 40.026 38.487 -0.746 0.000 1.327 411 N HN 0.120 nan 8.380 nan 0.000 0.539 412 P HA 0.065 nan 4.420 nan 0.000 0.223 412 P C 0.080 177.159 177.300 -0.369 0.000 1.151 412 P CA 0.848 63.700 63.100 -0.413 0.000 0.787 412 P CB 0.327 31.870 31.700 -0.262 0.000 0.788 413 N N -0.549 117.887 118.700 -0.440 0.000 2.327 413 N HA 0.127 4.867 4.740 0.000 0.000 0.231 413 N C 0.867 176.315 175.510 -0.103 0.000 1.130 413 N CA 0.153 53.092 53.050 -0.186 0.000 0.845 413 N CB -0.057 38.483 38.487 0.088 0.000 1.073 413 N HN 0.062 nan 8.380 nan 0.000 0.496 414 G N -0.127 108.565 108.800 -0.180 0.000 2.557 414 G HA2 0.255 4.215 3.960 0.000 0.000 0.292 414 G HA3 0.255 4.215 3.960 0.000 0.000 0.292 414 G C 0.261 175.142 174.900 -0.032 0.000 1.237 414 G CA -0.574 44.477 45.100 -0.082 0.000 0.978 414 G HN 0.085 nan 8.290 nan 0.000 0.498 415 R N -0.839 119.644 120.500 -0.028 0.000 2.590 415 R HA -0.004 4.336 4.340 0.000 0.000 0.274 415 R C -1.048 175.170 176.300 -0.137 0.000 1.061 415 R CA -0.160 55.872 56.100 -0.115 0.000 1.081 415 R CB 0.635 30.758 30.300 -0.295 0.000 0.984 415 R HN 0.522 nan 8.270 nan 0.000 0.448 416 Y N 3.430 123.612 120.300 -0.197 0.000 2.627 416 Y HA 0.091 4.641 4.550 0.000 0.000 0.347 416 Y C -0.677 175.151 175.900 -0.121 0.000 1.099 416 Y CA -0.276 57.777 58.100 -0.079 0.000 1.408 416 Y CB -0.139 38.342 38.460 0.035 0.000 1.247 416 Y HN 0.372 nan 8.280 nan 0.000 0.506 417 Y N 4.251 124.365 120.300 -0.309 0.000 2.393 417 Y HA -0.001 4.549 4.550 0.000 0.000 0.338 417 Y C 0.358 176.031 175.900 -0.378 0.000 1.029 417 Y CA -0.502 57.421 58.100 -0.295 0.000 1.239 417 Y CB 0.349 38.523 38.460 -0.476 0.000 1.170 417 Y HN 0.564 nan 8.280 nan 0.000 0.515 418 W N 3.911 125.064 121.300 -0.247 0.000 2.216 418 W HA 0.327 4.987 4.660 -0.000 0.000 0.326 418 W C 0.807 176.725 176.519 -1.001 0.000 1.319 418 W CA 1.180 58.221 57.345 -0.506 0.000 1.213 418 W CB 0.972 30.329 29.460 -0.173 0.000 1.171 418 W HN 0.837 nan 8.180 nan 0.000 0.557 419 G N 2.527 109.785 108.800 -2.571 0.000 2.241 419 G HA2 -0.174 3.786 3.960 0.000 0.000 0.244 419 G HA3 -0.174 3.786 3.960 0.000 0.000 0.244 419 G C 0.896 174.704 174.900 -1.820 0.000 0.998 419 G CA 0.744 44.747 45.100 -1.828 0.000 0.621 419 G HN 1.810 nan 8.290 nan 0.000 0.519 420 G N -0.282 107.435 108.800 -1.804 0.000 5.005 420 G HA2 -0.166 3.794 3.960 0.000 0.000 0.251 420 G HA3 -0.166 3.794 3.960 0.000 0.000 0.251 420 G C 0.344 174.710 174.900 -0.889 0.000 1.536 420 G CA 1.041 45.361 45.100 -1.300 0.000 1.060 420 G HN 1.577 nan 8.290 nan 0.000 0.683 421 Q N 1.598 121.060 119.800 -0.565 0.000 2.300 421 Q HA 0.556 4.896 4.340 0.000 0.000 0.280 421 Q C -0.347 175.616 176.000 -0.061 0.000 1.033 421 Q CA 0.478 56.176 55.803 -0.175 0.000 0.903 421 Q CB 0.281 28.989 28.738 -0.051 0.000 1.195 421 Q HN 0.937 nan 8.270 nan 0.000 0.386 422 Y N -0.694 119.491 120.300 -0.191 0.000 2.615 422 Y HA 0.801 5.351 4.550 0.000 0.000 0.341 422 Y C -0.903 174.960 175.900 -0.062 0.000 1.089 422 Y CA -1.112 56.853 58.100 -0.224 0.000 1.049 422 Y CB 0.856 38.944 38.460 -0.620 0.000 1.296 422 Y HN 0.537 nan 8.280 nan 0.000 0.470 423 T N -1.640 112.853 114.554 -0.101 0.000 2.930 423 T HA 0.234 4.584 4.350 0.000 0.000 0.290 423 T C 0.583 175.124 174.700 -0.264 0.000 1.052 423 T CA -0.503 61.396 62.100 -0.335 0.000 1.017 423 T CB 1.187 69.817 68.868 -0.397 0.000 1.137 423 T HN 1.165 nan 8.240 nan 0.000 0.511 424 W N 1.831 122.784 121.300 -0.577 0.000 2.364 424 W HA -0.093 4.568 4.660 0.000 0.000 0.281 424 W C 0.382 176.897 176.519 -0.007 0.000 1.219 424 W CA 1.594 58.787 57.345 -0.253 0.000 1.220 424 W CB -0.853 28.360 29.460 -0.411 0.000 1.127 424 W HN 0.788 nan 8.180 nan 0.000 0.556 425 D N 0.326 119.927 120.400 -1.332 0.000 2.319 425 D HA -0.016 4.624 4.640 0.000 0.000 0.230 425 D C 1.594 177.627 176.300 -0.446 0.000 1.094 425 D CA 0.244 53.535 54.000 -1.181 0.000 0.856 425 D CB -0.426 39.429 40.800 -1.574 0.000 0.915 425 D HN 0.304 nan 8.370 nan 0.000 0.517 426 M N -0.014 119.470 119.600 -0.193 0.000 2.393 426 M HA 0.231 4.711 4.480 0.000 0.000 0.270 426 M C 0.877 177.285 176.300 0.180 0.000 1.127 426 M CA -0.124 55.186 55.300 0.016 0.000 1.104 426 M CB 0.989 33.651 32.600 0.104 0.000 1.523 426 M HN -0.041 nan 8.290 nan 0.000 0.546 427 A N 1.353 124.324 122.820 0.252 0.000 2.409 427 A HA 0.151 4.471 4.320 0.000 0.000 0.262 427 A C 1.149 178.835 177.584 0.170 0.000 1.113 427 A CA -0.176 52.065 52.037 0.340 0.000 0.790 427 A CB 0.377 19.680 19.000 0.504 0.000 1.046 427 A HN 0.411 nan 8.150 nan 0.000 0.496 428 K N 0.903 121.334 120.400 0.052 0.000 2.127 428 K HA -0.210 4.110 4.320 0.000 0.000 0.208 428 K C 0.444 176.892 176.600 -0.254 0.000 1.047 428 K CA 2.077 58.259 56.287 -0.174 0.000 0.927 428 K CB -0.145 32.141 32.500 -0.358 0.000 0.716 428 K HN 0.884 nan 8.250 nan 0.000 0.450 429 H N -2.005 117.168 119.070 0.172 0.000 2.674 429 H HA 0.190 4.747 4.556 0.000 0.000 0.274 429 H C 0.674 176.147 175.328 0.243 0.000 1.121 429 H CA 0.504 56.657 56.048 0.175 0.000 1.132 429 H CB 1.188 31.036 29.762 0.143 0.000 1.606 429 H HN 0.473 nan 8.280 nan 0.000 0.558 430 G N 2.432 111.468 108.800 0.394 0.000 2.198 430 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 430 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 430 G C 0.510 175.745 174.900 0.557 0.000 1.025 430 G CA 0.823 46.226 45.100 0.506 0.000 0.769 430 G HN 0.591 nan 8.290 nan 0.000 0.507 431 T N -2.417 112.444 114.554 0.510 0.000 2.930 431 T HA 0.586 4.936 4.350 0.000 0.000 0.290 431 T C -0.371 174.440 174.700 0.185 0.000 1.052 431 T CA -0.061 62.270 62.100 0.385 0.000 1.017 431 T CB 2.201 71.218 68.868 0.248 0.000 1.137 431 T HN 0.377 nan 8.240 nan 0.000 0.511 432 D N 1.076 121.274 120.400 -0.337 0.000 2.522 432 D HA 0.121 4.761 4.640 0.000 0.000 0.218 432 D C 0.053 176.343 176.300 -0.017 0.000 1.149 432 D CA -0.574 53.078 54.000 -0.579 0.000 0.981 432 D CB 0.209 40.117 40.800 -1.487 0.000 1.041 432 D HN 0.674 nan 8.370 nan 0.000 0.518 433 D N 0.759 121.245 120.400 0.143 0.000 2.370 433 D HA 0.130 4.770 4.640 0.000 0.000 0.230 433 D C 0.924 177.279 176.300 0.090 0.000 1.143 433 D CA -0.588 53.472 54.000 0.100 0.000 0.834 433 D CB -0.084 40.815 40.800 0.164 0.000 0.944 433 D HN 0.327 nan 8.370 nan 0.000 0.504 434 G N -0.268 108.571 108.800 0.066 0.000 2.508 434 G HA2 0.349 4.310 3.960 0.000 0.000 0.278 434 G HA3 0.349 4.310 3.960 0.000 0.000 0.278 434 G C -0.238 174.637 174.900 -0.041 0.000 1.389 434 G CA -0.689 44.401 45.100 -0.017 0.000 1.050 434 G HN 0.092 nan 8.290 nan 0.000 0.522 435 V N 0.941 120.833 119.914 -0.037 0.000 2.276 435 V HA 0.224 4.344 4.120 0.000 0.000 0.249 435 V C 0.107 176.233 176.094 0.054 0.000 1.160 435 V CA -0.216 62.060 62.300 -0.039 0.000 1.042 435 V CB 0.041 31.848 31.823 -0.026 0.000 1.224 435 V HN 0.320 nan 8.190 nan 0.000 0.496 436 V N 3.693 123.628 119.914 0.035 0.000 2.630 436 V HA 0.507 4.627 4.120 0.000 0.000 0.305 436 V C -0.368 175.863 176.094 0.229 0.000 1.046 436 V CA -0.635 61.753 62.300 0.146 0.000 0.934 436 V CB 2.469 34.360 31.823 0.114 0.000 1.003 436 V HN 0.898 nan 8.190 nan 0.000 0.451 437 W N 5.383 126.763 121.300 0.133 0.000 2.073 437 W HA 0.310 4.970 4.660 0.000 0.000 0.295 437 W C 0.352 176.978 176.519 0.178 0.000 1.005 437 W CA -0.664 56.782 57.345 0.170 0.000 1.451 437 W CB 1.418 31.011 29.460 0.221 0.000 1.515 437 W HN 0.638 nan 8.180 nan 0.000 0.341 438 M N 1.340 120.987 119.600 0.080 0.000 2.089 438 M HA -0.310 4.170 4.480 0.000 0.000 0.257 438 M C 1.707 178.092 176.300 0.141 0.000 1.071 438 M CA 2.020 57.365 55.300 0.074 0.000 1.096 438 M CB -0.400 32.190 32.600 -0.018 0.000 1.330 438 M HN 0.213 nan 8.290 nan 0.000 0.403 439 N N -1.259 117.523 118.700 0.136 0.000 2.586 439 N HA -0.211 4.529 4.740 0.000 0.000 0.191 439 N C 1.167 176.940 175.510 0.438 0.000 1.085 439 N CA 1.252 54.449 53.050 0.245 0.000 0.921 439 N CB -0.006 38.626 38.487 0.242 0.000 0.954 439 N HN 0.544 nan 8.380 nan 0.000 0.448 440 W N 0.471 121.951 121.300 0.299 0.000 3.638 440 W HA 0.259 4.919 4.660 0.000 0.000 0.226 440 W C 1.336 177.895 176.519 0.066 0.000 1.065 440 W CA 0.511 57.965 57.345 0.182 0.000 1.751 440 W CB 0.165 29.732 29.460 0.178 0.000 0.873 440 W HN -0.345 nan 8.180 nan 0.000 0.786 441 K N 0.588 120.908 120.400 -0.134 0.000 2.373 441 K HA 0.419 4.739 4.320 0.000 0.000 0.200 441 K C 0.517 177.018 176.600 -0.165 0.000 1.054 441 K CA 0.865 56.873 56.287 -0.467 0.000 1.065 441 K CB 0.828 32.880 32.500 -0.746 0.000 0.886 441 K HN 0.203 nan 8.250 nan 0.000 0.546 442 G N 0.793 109.591 108.800 -0.004 0.000 2.655 442 G HA2 -0.253 3.707 3.960 0.000 0.000 0.680 442 G HA3 -0.253 3.707 3.960 0.000 0.000 0.680 442 G C 0.460 175.391 174.900 0.051 0.000 1.302 442 G CA -0.065 45.054 45.100 0.031 0.000 0.872 442 G HN 0.031 nan 8.290 nan 0.000 0.540 443 S N -1.861 113.850 115.700 0.019 0.000 2.489 443 S HA 0.070 4.540 4.470 0.000 0.000 0.228 443 S C 0.769 175.095 174.600 -0.457 0.000 0.995 443 S CA 1.592 59.697 58.200 -0.159 0.000 0.934 443 S CB -0.006 63.079 63.200 -0.192 0.000 0.771 443 S HN 0.751 nan 8.310 nan 0.000 0.522 444 W N 1.141 122.361 121.300 -0.132 0.000 1.639 444 W HA 0.581 5.241 4.660 0.000 0.000 0.307 444 W C -0.685 175.684 176.519 -0.250 0.000 0.809 444 W CA -1.007 56.039 57.345 -0.498 0.000 2.583 444 W CB -0.045 29.063 29.460 -0.586 0.000 2.213 444 W HN 0.179 nan 8.180 nan 0.000 0.549 445 Y N 0.756 121.105 120.300 0.082 0.000 2.386 445 Y HA 0.547 5.097 4.550 0.000 0.000 0.334 445 Y C -0.419 175.620 175.900 0.232 0.000 1.002 445 Y CA -1.087 57.107 58.100 0.156 0.000 1.068 445 Y CB 1.829 40.301 38.460 0.019 0.000 1.203 445 Y HN -0.194 nan 8.280 nan 0.000 0.443 446 S N 7.276 122.900 115.700 -0.127 0.000 2.438 446 S HA 0.509 4.979 4.470 0.000 0.000 0.316 446 S C -0.372 174.235 174.600 0.011 0.000 1.084 446 S CA -0.865 57.300 58.200 -0.058 0.000 1.107 446 S CB 0.059 63.144 63.200 -0.192 0.000 0.981 446 S HN 0.631 nan 8.310 nan 0.000 0.466 447 M N 3.704 123.397 119.600 0.154 0.000 2.252 447 M HA 0.141 4.621 4.480 0.000 0.000 0.321 447 M C 1.521 177.792 176.300 -0.049 0.000 1.070 447 M CA 0.419 55.821 55.300 0.169 0.000 1.143 447 M CB -0.182 32.513 32.600 0.159 0.000 1.498 447 M HN 0.782 nan 8.290 nan 0.000 0.445 448 R N 0.980 121.229 120.500 -0.418 0.000 2.140 448 R HA 0.092 4.432 4.340 0.000 0.000 0.213 448 R C -0.091 176.032 176.300 -0.294 0.000 1.059 448 R CA 1.012 56.552 56.100 -0.933 0.000 1.000 448 R CB 0.636 29.855 30.300 -1.802 0.000 0.910 448 R HN 0.561 nan 8.270 nan 0.000 0.455 449 K N 0.364 120.657 120.400 -0.178 0.000 2.468 449 K HA 0.332 4.652 4.320 0.000 0.000 0.252 449 K C -1.629 174.940 176.600 -0.052 0.000 0.932 449 K CA -0.868 55.365 56.287 -0.089 0.000 0.794 449 K CB 2.247 34.668 32.500 -0.131 0.000 1.241 449 K HN -0.109 nan 8.250 nan 0.000 0.428 450 M N 1.419 120.988 119.600 -0.052 0.000 2.413 450 M HA 0.396 4.876 4.480 0.000 0.000 0.287 450 M C -1.912 174.338 176.300 -0.084 0.000 1.186 450 M CA -0.104 55.157 55.300 -0.065 0.000 0.927 450 M CB 2.273 34.852 32.600 -0.036 0.000 1.715 450 M HN 0.639 nan 8.290 nan 0.000 0.478 451 S N 3.765 119.404 115.700 -0.101 0.000 2.567 451 S HA 0.889 5.359 4.470 0.000 0.000 0.270 451 S C -1.381 173.159 174.600 -0.099 0.000 1.152 451 S CA -1.043 57.097 58.200 -0.100 0.000 0.835 451 S CB 1.485 64.606 63.200 -0.132 0.000 1.115 451 S HN 0.814 nan 8.310 nan 0.000 0.459 452 M N 1.493 121.046 119.600 -0.078 0.000 2.263 452 M HA 0.520 5.000 4.480 0.000 0.000 0.295 452 M C -1.293 174.951 176.300 -0.094 0.000 1.028 452 M CA -0.368 54.887 55.300 -0.075 0.000 0.921 452 M CB 2.532 35.163 32.600 0.050 0.000 1.601 452 M HN 0.672 nan 8.290 nan 0.000 0.440 453 K N 4.073 124.387 120.400 -0.143 0.000 2.371 453 K HA 0.811 5.131 4.320 0.000 0.000 0.251 453 K C -1.056 175.647 176.600 0.171 0.000 0.934 453 K CA -0.756 55.521 56.287 -0.016 0.000 0.798 453 K CB 2.877 35.262 32.500 -0.192 0.000 1.204 453 K HN 0.733 nan 8.250 nan 0.000 0.427 454 I N -1.663 119.141 120.570 0.390 0.000 2.957 454 I HA 0.710 4.881 4.170 0.000 0.000 0.310 454 I C -0.942 175.429 176.117 0.423 0.000 1.063 454 I CA -1.010 60.565 61.300 0.458 0.000 1.033 454 I CB 2.349 40.565 38.000 0.360 0.000 1.230 454 I HN 0.634 nan 8.210 nan 0.000 0.447 455 R N 2.978 123.605 120.500 0.212 0.000 2.664 455 R HA 0.456 4.796 4.340 0.000 0.000 0.260 455 R C -3.120 173.107 176.300 -0.122 0.000 1.062 455 R CA -1.280 54.758 56.100 -0.104 0.000 0.902 455 R CB 2.499 32.416 30.300 -0.639 0.000 1.258 455 R HN 0.410 nan 8.270 nan 0.000 0.465 456 P HA 0.048 nan 4.420 nan 0.000 0.268 456 P C -1.115 175.748 177.300 -0.728 0.000 1.204 456 P CA 0.074 62.952 63.100 -0.370 0.000 0.768 456 P CB 0.194 31.694 31.700 -0.334 0.000 0.842 457 F N 4.581 124.115 119.950 -0.693 0.000 2.371 457 F HA 0.558 5.085 4.527 0.000 0.000 0.329 457 F C -0.507 174.770 175.800 -0.873 0.000 1.107 457 F CA 0.310 57.949 58.000 -0.601 0.000 1.137 457 F CB 0.329 39.196 39.000 -0.221 0.000 1.214 457 F HN 0.201 nan 8.300 nan 0.000 0.536 458 F N 0.000 119.372 119.950 -0.964 0.000 2.286 458 F HA 0.000 4.527 4.527 0.000 0.000 0.279 458 F CA 0.000 57.614 58.000 -0.643 0.000 1.383 458 F CB 0.000 38.779 39.000 -0.369 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574