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 2oyi_1_E 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 SKEDGGGWWY 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 0.000 176.868 176.870 -0.004 0.000 1.165 165 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 165 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 166 R N -0.697 119.801 120.500 -0.004 0.000 2.119 166 R HA 0.128 4.468 4.340 -0.000 0.000 0.222 166 R C 0.731 177.028 176.300 -0.005 0.000 1.088 166 R CA 1.556 57.653 56.100 -0.005 0.000 0.984 166 R CB 0.263 30.560 30.300 -0.005 0.000 0.884 166 R HN 0.289 nan 8.270 nan 0.000 0.447 167 V N 2.154 122.064 119.914 -0.006 0.000 3.490 167 V HA -0.044 4.075 4.120 -0.000 0.000 0.315 167 V C 1.378 177.468 176.094 -0.006 0.000 1.284 167 V CA 0.315 62.611 62.300 -0.007 0.000 1.233 167 V CB 0.200 32.019 31.823 -0.007 0.000 1.101 167 V HN 0.284 nan 8.190 nan 0.000 0.425 168 L N 0.204 121.424 121.223 -0.006 0.000 2.200 168 L HA 0.221 4.561 4.340 -0.000 0.000 0.200 168 L C 2.270 179.137 176.870 -0.006 0.000 1.072 168 L CA 1.539 56.376 54.840 -0.005 0.000 0.787 168 L CB -0.132 41.924 42.059 -0.004 0.000 0.957 168 L HN 0.118 nan 8.230 nan 0.000 0.459 169 R N -1.238 119.259 120.500 -0.006 0.000 2.312 169 R HA 0.156 4.496 4.340 -0.000 0.000 0.205 169 R C 2.135 178.430 176.300 -0.007 0.000 0.904 169 R CA 0.654 56.750 56.100 -0.006 0.000 1.052 169 R CB 0.071 30.367 30.300 -0.006 0.000 1.014 169 R HN 0.392 nan 8.270 nan 0.000 0.503 170 S N 1.940 117.635 115.700 -0.007 0.000 2.325 170 S HA -0.069 4.401 4.470 -0.000 0.000 0.213 170 S C 1.900 176.494 174.600 -0.010 0.000 1.031 170 S CA 1.161 59.356 58.200 -0.008 0.000 0.984 170 S CB 0.022 63.217 63.200 -0.008 0.000 0.939 170 S HN 0.415 nan 8.310 nan 0.000 0.438 171 I N -1.304 119.260 120.570 -0.010 0.000 3.603 171 I HA 0.299 4.469 4.170 -0.000 0.000 0.297 171 I C 1.880 177.990 176.117 -0.012 0.000 1.269 171 I CA 0.594 61.887 61.300 -0.012 0.000 1.361 171 I CB -0.154 37.837 38.000 -0.014 0.000 1.063 171 I HN 0.242 nan 8.210 nan 0.000 0.448 172 L N 0.790 122.008 121.223 -0.010 0.000 2.446 172 L HA 0.120 4.460 4.340 -0.000 0.000 0.219 172 L C 2.189 179.053 176.870 -0.009 0.000 1.116 172 L CA 0.744 55.578 54.840 -0.009 0.000 0.844 172 L CB -0.009 42.045 42.059 -0.007 0.000 0.970 172 L HN 0.285 nan 8.230 nan 0.000 0.457 173 E N -0.686 119.508 120.200 -0.009 0.000 2.340 173 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 173 E C 1.504 178.098 176.600 -0.011 0.000 0.996 173 E CA 0.017 56.411 56.400 -0.009 0.000 0.869 173 E CB 0.178 29.873 29.700 -0.009 0.000 0.835 173 E HN 0.381 nan 8.360 nan 0.000 0.493 174 N N 1.629 120.321 118.700 -0.012 0.000 2.084 174 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 174 N C 1.922 177.424 175.510 -0.015 0.000 1.030 174 N CA 1.027 54.069 53.050 -0.014 0.000 0.849 174 N CB -0.056 38.422 38.487 -0.015 0.000 1.012 174 N HN 0.154 nan 8.380 nan 0.000 0.423 175 L N 0.887 122.101 121.223 -0.015 0.000 2.046 175 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 175 L C 2.753 179.614 176.870 -0.014 0.000 1.077 175 L CA 0.926 55.756 54.840 -0.016 0.000 0.747 175 L CB -0.621 41.429 42.059 -0.015 0.000 0.896 175 L HN 0.210 nan 8.230 nan 0.000 0.432 176 R N 0.036 120.528 120.500 -0.013 0.000 2.200 176 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 176 R C 2.147 178.439 176.300 -0.013 0.000 1.127 176 R CA 1.803 57.896 56.100 -0.012 0.000 0.989 176 R CB -0.303 29.991 30.300 -0.010 0.000 0.869 176 R HN 0.253 nan 8.270 nan 0.000 0.459 177 S N 0.022 115.714 115.700 -0.014 0.000 2.387 177 S HA 0.046 4.516 4.470 -0.000 0.000 0.221 177 S C 1.594 176.185 174.600 -0.016 0.000 1.041 177 S CA 0.252 58.443 58.200 -0.014 0.000 0.959 177 S CB 0.079 63.271 63.200 -0.013 0.000 0.843 177 S HN 0.217 nan 8.310 nan 0.000 0.488 178 K N 1.626 122.015 120.400 -0.017 0.000 2.044 178 K HA -0.072 4.248 4.320 -0.000 0.000 0.210 178 K C 1.926 178.514 176.600 -0.020 0.000 1.049 178 K CA 1.392 57.667 56.287 -0.020 0.000 0.927 178 K CB -0.940 31.547 32.500 -0.021 0.000 0.713 178 K HN 0.488 nan 8.250 nan 0.000 0.443 179 I N 1.234 121.793 120.570 -0.019 0.000 2.315 179 I HA -0.316 3.854 4.170 -0.000 0.000 0.251 179 I C 2.687 178.792 176.117 -0.020 0.000 1.125 179 I CA 1.198 62.487 61.300 -0.019 0.000 1.392 179 I CB -0.256 37.734 38.000 -0.016 0.000 1.065 179 I HN 0.187 nan 8.210 nan 0.000 0.424 180 Q N 1.517 121.306 119.800 -0.019 0.000 2.046 180 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 180 Q C 2.019 178.006 176.000 -0.023 0.000 0.975 180 Q CA 1.746 57.537 55.803 -0.020 0.000 0.836 180 Q CB -0.121 28.607 28.738 -0.017 0.000 0.896 180 Q HN 0.104 nan 8.270 nan 0.000 0.428 181 K N 0.132 120.518 120.400 -0.022 0.000 1.991 181 K HA -0.032 4.287 4.320 -0.000 0.000 0.212 181 K C 1.966 178.549 176.600 -0.028 0.000 1.049 181 K CA 1.591 57.864 56.287 -0.024 0.000 0.932 181 K CB -0.667 31.820 32.500 -0.023 0.000 0.717 181 K HN 0.325 nan 8.250 nan 0.000 0.441 182 L N 0.277 121.483 121.223 -0.028 0.000 2.261 182 L HA -0.170 4.170 4.340 -0.000 0.000 0.216 182 L C 2.255 179.105 176.870 -0.033 0.000 1.114 182 L CA 1.179 56.001 54.840 -0.030 0.000 0.777 182 L CB -0.339 41.704 42.059 -0.028 0.000 0.910 182 L HN 0.322 nan 8.230 nan 0.000 0.440 183 E N -0.304 119.877 120.200 -0.032 0.000 2.076 183 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 183 E C 2.307 178.881 176.600 -0.043 0.000 0.979 183 E CA 1.074 57.453 56.400 -0.034 0.000 0.807 183 E CB 0.210 29.893 29.700 -0.029 0.000 0.761 183 E HN 0.339 nan 8.360 nan 0.000 0.454 184 S N 0.916 116.591 115.700 -0.041 0.000 2.355 184 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 184 S C 1.374 175.935 174.600 -0.065 0.000 1.031 184 S CA 1.222 59.392 58.200 -0.049 0.000 0.993 184 S CB -0.281 62.897 63.200 -0.038 0.000 0.859 184 S HN 0.250 nan 8.310 nan 0.000 0.453 185 D N 1.364 121.732 120.400 -0.053 0.000 2.103 185 D HA -0.097 4.543 4.640 -0.000 0.000 0.190 185 D C 1.987 178.240 176.300 -0.078 0.000 0.997 185 D CA 1.082 55.047 54.000 -0.057 0.000 0.833 185 D CB -0.640 40.136 40.800 -0.040 0.000 0.961 185 D HN 0.144 nan 8.370 nan 0.000 0.447 186 V N 0.231 120.106 119.914 -0.065 0.000 2.568 186 V HA -0.208 3.912 4.120 -0.000 0.000 0.253 186 V C 2.422 178.459 176.094 -0.094 0.000 1.072 186 V CA 1.826 64.085 62.300 -0.068 0.000 1.084 186 V CB -0.442 31.352 31.823 -0.049 0.000 0.676 186 V HN 0.188 nan 8.190 nan 0.000 0.469 187 S N -0.450 115.189 115.700 -0.101 0.000 2.395 187 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 187 S C 2.126 176.608 174.600 -0.197 0.000 1.027 187 S CA 1.193 59.323 58.200 -0.117 0.000 0.965 187 S CB -0.146 63.001 63.200 -0.088 0.000 0.812 187 S HN 0.600 nan 8.310 nan 0.000 0.482 188 A N 0.779 123.449 122.820 -0.250 0.000 1.898 188 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 188 A C 2.095 179.181 177.584 -0.831 0.000 1.181 188 A CA 1.821 53.575 52.037 -0.472 0.000 0.620 188 A CB -0.882 17.911 19.000 -0.346 0.000 0.819 188 A HN 0.554 nan 8.150 nan 0.000 0.442 189 Q N -0.636 118.887 119.800 -0.461 0.000 2.224 189 Q HA -0.022 4.317 4.340 -0.000 0.000 0.203 189 Q C 1.933 177.823 176.000 -0.184 0.000 0.970 189 Q CA 1.512 57.143 55.803 -0.286 0.000 0.865 189 Q CB -0.369 28.323 28.738 -0.077 0.000 0.922 189 Q HN 0.643 nan 8.270 nan 0.000 0.445 190 M N -0.464 119.031 119.600 -0.175 0.000 2.175 190 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 190 M C 1.852 178.101 176.300 -0.085 0.000 1.063 190 M CA 1.409 56.653 55.300 -0.095 0.000 1.119 190 M CB -0.312 32.240 32.600 -0.080 0.000 1.377 190 M HN 0.317 nan 8.290 nan 0.000 0.415 191 E N -0.331 119.773 120.200 -0.160 0.000 2.072 191 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 191 E C 1.883 178.516 176.600 0.055 0.000 0.985 191 E CA 1.137 57.490 56.400 -0.079 0.000 0.801 191 E CB 0.010 29.642 29.700 -0.114 0.000 0.750 191 E HN 0.447 nan 8.360 nan 0.000 0.452 192 Y N -0.080 120.217 120.300 -0.005 0.000 2.256 192 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 192 Y C 2.329 178.227 175.900 -0.003 0.000 1.155 192 Y CA 0.149 58.246 58.100 -0.004 0.000 1.203 192 Y CB -1.033 37.424 38.460 -0.006 0.000 0.980 192 Y HN 0.152 nan 8.280 nan 0.000 0.530 193 C N 0.075 119.461 119.300 0.144 0.000 2.525 193 C HA -0.007 4.453 4.460 -0.000 0.000 0.279 193 C C 2.206 177.228 174.990 0.053 0.000 1.437 193 C CA 0.105 59.171 59.018 0.080 0.000 1.704 193 C CB -1.690 26.078 27.740 0.047 0.000 1.672 193 C HN 0.409 nan 8.230 nan 0.000 0.582 194 R N 0.057 120.593 120.500 0.060 0.000 2.297 194 R HA 0.044 4.384 4.340 -0.000 0.000 0.197 194 R C 0.086 176.410 176.300 0.041 0.000 0.943 194 R CA 0.621 56.745 56.100 0.040 0.000 1.038 194 R CB 0.115 30.437 30.300 0.036 0.000 0.957 194 R HN 0.377 nan 8.270 nan 0.000 0.484 195 T N 2.076 116.661 114.554 0.052 0.000 2.881 195 T HA 0.321 4.671 4.350 -0.000 0.000 0.290 195 T C -2.541 172.179 174.700 0.034 0.000 1.000 195 T CA -1.331 60.792 62.100 0.038 0.000 0.978 195 T CB 2.685 71.575 68.868 0.037 0.000 0.997 195 T HN -0.047 nan 8.240 nan 0.000 0.443 196 P HA 0.456 nan 4.420 nan 0.000 0.278 196 P C -0.185 177.122 177.300 0.012 0.000 1.258 196 P CA -0.562 62.549 63.100 0.019 0.000 0.811 196 P CB 0.563 32.272 31.700 0.015 0.000 1.063 197 C N -0.493 118.814 119.300 0.011 0.000 2.500 197 C HA 0.861 5.321 4.460 -0.000 0.000 0.367 197 C C 0.734 175.727 174.990 0.004 0.000 1.283 197 C CA -0.153 58.867 59.018 0.004 0.000 2.456 197 C CB 0.166 27.911 27.740 0.008 0.000 2.457 197 C HN 0.796 nan 8.230 nan 0.000 0.632 198 T N -1.168 113.386 114.554 -0.000 0.000 2.865 198 T HA 0.818 5.168 4.350 -0.000 0.000 0.294 198 T C -0.615 174.084 174.700 -0.002 0.000 1.119 198 T CA -0.090 62.009 62.100 -0.000 0.000 1.007 198 T CB 1.160 70.026 68.868 -0.003 0.000 1.225 198 T HN 2.217 nan 8.240 nan 0.000 0.515 199 V N -2.162 117.751 119.914 -0.002 0.000 3.188 199 V HA 0.918 5.038 4.120 -0.000 0.000 0.305 199 V C -0.862 175.229 176.094 -0.005 0.000 1.232 199 V CA -0.976 61.322 62.300 -0.003 0.000 1.043 199 V CB 1.805 33.629 31.823 0.003 0.000 1.068 199 V HN 1.060 nan 8.190 nan 0.000 0.439 200 S N 0.678 116.373 115.700 -0.008 0.000 2.524 200 S HA 0.408 4.878 4.470 -0.000 0.000 0.227 200 S C -0.627 173.971 174.600 -0.003 0.000 1.304 200 S CA -0.365 57.831 58.200 -0.007 0.000 1.185 200 S CB 0.708 63.901 63.200 -0.011 0.000 1.104 200 S HN 0.932 nan 8.310 nan 0.000 0.475 201 c N 3.697 122.300 118.600 0.004 0.000 2.146 201 c HA 0.397 4.966 4.570 -0.000 0.000 0.338 201 c C 0.741 174.838 174.090 0.012 0.000 1.074 201 c CA -1.535 54.802 56.329 0.013 0.000 1.527 201 c CB -1.573 40.943 42.510 0.010 0.000 1.915 201 c HN 0.670 nan 8.230 nan 0.000 0.453 202 N N 2.062 120.778 118.700 0.026 0.000 2.454 202 N HA 0.235 4.975 4.740 -0.000 0.000 0.254 202 N C -0.082 175.421 175.510 -0.012 0.000 1.228 202 N CA 0.258 53.317 53.050 0.014 0.000 0.900 202 N CB 0.661 39.167 38.487 0.032 0.000 1.089 202 N HN 0.564 nan 8.380 nan 0.000 0.449 203 I N 2.879 123.432 120.570 -0.029 0.000 2.428 203 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 203 I C -1.726 174.341 176.117 -0.084 0.000 1.019 203 I CA -1.701 59.565 61.300 -0.057 0.000 1.351 203 I CB 0.673 38.653 38.000 -0.033 0.000 1.412 203 I HN 0.243 nan 8.210 nan 0.000 0.513 204 P HA 0.124 nan 4.420 nan 0.000 0.275 204 P C 0.727 177.998 177.300 -0.048 0.000 1.228 204 P CA -0.451 62.559 63.100 -0.149 0.000 0.786 204 P CB 1.025 32.534 31.700 -0.318 0.000 0.927 205 V N 2.069 121.964 119.914 -0.031 0.000 2.244 205 V HA -0.110 4.010 4.120 -0.000 0.000 0.244 205 V C 1.413 177.518 176.094 0.017 0.000 1.042 205 V CA 1.034 63.329 62.300 -0.009 0.000 1.006 205 V CB -0.453 31.362 31.823 -0.014 0.000 0.641 205 V HN 0.423 nan 8.190 nan 0.000 0.446 206 V N 0.783 120.720 119.914 0.039 0.000 2.720 206 V HA 0.288 4.408 4.120 -0.000 0.000 0.307 206 V C 0.156 176.295 176.094 0.075 0.000 1.071 206 V CA 1.217 63.547 62.300 0.050 0.000 1.199 206 V CB 1.057 32.916 31.823 0.060 0.000 0.900 206 V HN 0.544 nan 8.190 nan 0.000 0.494 207 S N 3.280 118.989 115.700 0.015 0.000 2.615 207 S HA 0.942 5.412 4.470 -0.000 0.000 0.269 207 S C -0.430 174.140 174.600 -0.050 0.000 1.161 207 S CA 0.102 58.298 58.200 -0.006 0.000 0.817 207 S CB 1.703 64.901 63.200 -0.003 0.000 1.131 207 S HN 1.634 nan 8.310 nan 0.000 0.467 208 G N 0.995 109.751 108.800 -0.074 0.000 2.489 208 G HA2 0.326 4.286 3.960 -0.000 0.000 0.305 208 G HA3 0.326 4.286 3.960 -0.000 0.000 0.305 208 G C -0.475 174.372 174.900 -0.090 0.000 1.311 208 G CA -0.538 44.516 45.100 -0.077 0.000 0.813 208 G HN 0.594 nan 8.290 nan 0.000 0.480 209 K N -0.110 120.246 120.400 -0.073 0.000 2.147 209 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 209 K C 0.346 176.896 176.600 -0.083 0.000 1.049 209 K CA 1.903 58.148 56.287 -0.069 0.000 0.936 209 K CB -0.046 32.430 32.500 -0.041 0.000 0.722 209 K HN 0.600 nan 8.250 nan 0.000 0.446 210 E N -2.668 117.483 120.200 -0.082 0.000 2.439 210 E HA 0.143 4.493 4.350 -0.000 0.000 0.279 210 E C 0.254 176.794 176.600 -0.100 0.000 1.077 210 E CA -0.687 55.668 56.400 -0.075 0.000 0.849 210 E CB -0.130 29.552 29.700 -0.030 0.000 1.408 210 E HN -0.167 nan 8.360 nan 0.000 0.457 211 c N -0.002 118.545 118.600 -0.089 0.000 2.403 211 c HA -0.134 4.436 4.570 -0.000 0.000 0.277 211 c C 2.306 176.300 174.090 -0.159 0.000 1.248 211 c CA 1.635 57.876 56.329 -0.147 0.000 1.762 211 c CB -0.842 41.629 42.510 -0.065 0.000 2.014 211 c HN 0.927 nan 8.230 nan 0.000 0.486 212 E N 1.692 121.825 120.200 -0.112 0.000 2.038 212 E HA -0.241 4.108 4.350 -0.000 0.000 0.195 212 E C 2.011 178.550 176.600 -0.102 0.000 1.000 212 E CA 2.067 58.403 56.400 -0.107 0.000 0.803 212 E CB -0.572 29.108 29.700 -0.035 0.000 0.750 212 E HN 0.683 nan 8.360 nan 0.000 0.448 213 E N -0.183 119.972 120.200 -0.075 0.000 2.160 213 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 213 E C 2.175 178.706 176.600 -0.115 0.000 0.991 213 E CA 1.417 57.772 56.400 -0.075 0.000 0.810 213 E CB -0.245 29.422 29.700 -0.054 0.000 0.742 213 E HN 0.445 nan 8.360 nan 0.000 0.466 214 I N 0.898 121.368 120.570 -0.167 0.000 2.179 214 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 214 I C 2.620 178.612 176.117 -0.209 0.000 1.088 214 I CA 1.034 62.197 61.300 -0.228 0.000 1.357 214 I CB -0.244 37.500 38.000 -0.426 0.000 1.051 214 I HN 0.296 nan 8.210 nan 0.000 0.409 215 I N 0.719 121.165 120.570 -0.207 0.000 2.394 215 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 215 I C 2.256 178.302 176.117 -0.118 0.000 1.136 215 I CA 1.332 62.539 61.300 -0.156 0.000 1.425 215 I CB -0.126 37.790 38.000 -0.139 0.000 1.079 215 I HN 0.164 nan 8.210 nan 0.000 0.425 216 R N 0.326 120.755 120.500 -0.118 0.000 2.313 216 R HA 0.015 4.355 4.340 -0.000 0.000 0.199 216 R C 1.166 177.416 176.300 -0.084 0.000 0.958 216 R CA 0.272 56.309 56.100 -0.104 0.000 1.047 216 R CB 0.104 30.337 30.300 -0.113 0.000 0.955 216 R HN 0.283 nan 8.270 nan 0.000 0.481 217 K N -0.707 119.643 120.400 -0.083 0.000 2.414 217 K HA 0.147 4.467 4.320 -0.000 0.000 0.204 217 K C 0.502 177.070 176.600 -0.053 0.000 1.026 217 K CA 0.415 56.664 56.287 -0.064 0.000 1.108 217 K CB 1.538 33.999 32.500 -0.065 0.000 0.855 217 K HN 0.277 nan 8.250 nan 0.000 0.517 218 G N 0.967 109.733 108.800 -0.057 0.000 2.176 218 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.232 218 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.232 218 G C 0.334 175.218 174.900 -0.027 0.000 0.986 218 G CA -0.241 44.835 45.100 -0.040 0.000 0.643 218 G HN 0.390 nan 8.290 nan 0.000 0.522 219 G N 0.887 109.661 108.800 -0.043 0.000 2.508 219 G HA2 0.523 4.483 3.960 -0.000 0.000 0.301 219 G HA3 0.523 4.483 3.960 -0.000 0.000 0.301 219 G C 0.685 175.577 174.900 -0.014 0.000 0.965 219 G CA 0.503 45.604 45.100 0.002 0.000 1.339 219 G HN 0.743 nan 8.290 nan 0.000 0.455 220 E N 1.057 121.271 120.200 0.024 0.000 2.498 220 E HA 0.040 4.390 4.350 -0.000 0.000 0.203 220 E C 0.565 177.190 176.600 0.042 0.000 1.013 220 E CA -0.212 56.197 56.400 0.014 0.000 0.927 220 E CB 0.250 29.949 29.700 -0.001 0.000 1.012 220 E HN 0.423 nan 8.360 nan 0.000 0.482 221 T N -1.218 113.382 114.554 0.076 0.000 2.895 221 T HA 0.429 4.779 4.350 -0.000 0.000 0.283 221 T C 0.011 174.782 174.700 0.118 0.000 1.014 221 T CA -0.828 61.312 62.100 0.066 0.000 1.037 221 T CB 1.860 70.721 68.868 -0.012 0.000 1.006 221 T HN -0.119 nan 8.240 nan 0.000 0.468 222 S N 2.670 118.430 115.700 0.099 0.000 2.422 222 S HA 0.429 4.899 4.470 -0.000 0.000 0.283 222 S C 0.022 174.577 174.600 -0.075 0.000 1.163 222 S CA -0.661 57.582 58.200 0.072 0.000 1.054 222 S CB -0.390 62.933 63.200 0.205 0.000 0.967 222 S HN 0.868 nan 8.310 nan 0.000 0.499 223 E N 2.299 122.302 120.200 -0.328 0.000 2.402 223 E HA 0.303 4.653 4.350 -0.000 0.000 0.270 223 E C -1.000 175.265 176.600 -0.559 0.000 1.131 223 E CA -1.071 55.058 56.400 -0.451 0.000 0.884 223 E CB 0.689 30.229 29.700 -0.268 0.000 1.564 223 E HN 0.413 nan 8.360 nan 0.000 0.456 224 M N 1.590 120.987 119.600 -0.338 0.000 2.228 224 M HA 0.277 4.757 4.480 -0.000 0.000 0.351 224 M C -1.723 174.404 176.300 -0.287 0.000 1.233 224 M CA 0.247 55.445 55.300 -0.170 0.000 1.129 224 M CB -0.024 32.551 32.600 -0.041 0.000 1.604 224 M HN 0.627 nan 8.290 nan 0.000 0.457 225 Y N 3.187 123.430 120.300 -0.095 0.000 2.634 225 Y HA 0.560 5.110 4.550 -0.000 0.000 0.340 225 Y C -1.001 174.853 175.900 -0.076 0.000 1.058 225 Y CA -0.930 57.118 58.100 -0.087 0.000 1.081 225 Y CB 1.496 39.896 38.460 -0.099 0.000 1.295 225 Y HN 0.592 nan 8.280 nan 0.000 0.487 226 L N 3.471 124.758 121.223 0.107 0.000 2.296 226 L HA 0.640 4.980 4.340 -0.000 0.000 0.286 226 L C -0.774 176.051 176.870 -0.075 0.000 1.023 226 L CA -0.688 54.148 54.840 -0.008 0.000 0.812 226 L CB 0.741 42.795 42.059 -0.009 0.000 1.223 226 L HN 0.509 nan 8.230 nan 0.000 0.421 227 I N 1.194 121.622 120.570 -0.235 0.000 2.689 227 I HA 0.596 4.766 4.170 -0.000 0.000 0.299 227 I C -0.866 175.009 176.117 -0.404 0.000 1.059 227 I CA -0.693 60.431 61.300 -0.294 0.000 1.055 227 I CB 2.046 39.862 38.000 -0.306 0.000 1.243 227 I HN 0.704 nan 8.210 nan 0.000 0.425 228 Q N 6.504 126.163 119.800 -0.235 0.000 2.798 228 Q HA 0.419 4.758 4.340 -0.000 0.000 0.250 228 Q C -2.189 173.751 176.000 -0.101 0.000 1.006 228 Q CA -1.836 53.866 55.803 -0.168 0.000 0.759 228 Q CB 1.575 30.262 28.738 -0.086 0.000 1.201 228 Q HN 0.587 nan 8.270 nan 0.000 0.486 229 P HA -0.091 nan 4.420 nan 0.000 0.219 229 P C -0.113 177.191 177.300 0.007 0.000 1.150 229 P CA 0.972 64.058 63.100 -0.024 0.000 0.814 229 P CB 0.346 32.059 31.700 0.022 0.000 0.787 230 D N -0.445 119.974 120.400 0.031 0.000 2.440 230 D HA 0.163 4.803 4.640 -0.000 0.000 0.239 230 D C 1.075 177.393 176.300 0.029 0.000 1.084 230 D CA -0.530 53.492 54.000 0.038 0.000 0.843 230 D CB 1.009 41.847 40.800 0.064 0.000 1.097 230 D HN -0.165 nan 8.370 nan 0.000 0.531 231 S N 1.372 117.082 115.700 0.016 0.000 2.555 231 S HA -0.068 4.402 4.470 -0.000 0.000 0.230 231 S C 0.932 175.544 174.600 0.020 0.000 0.978 231 S CA 0.009 58.217 58.200 0.012 0.000 0.934 231 S CB -0.059 63.144 63.200 0.005 0.000 0.766 231 S HN 0.236 nan 8.310 nan 0.000 0.533 232 S N 0.897 116.613 115.700 0.027 0.000 2.602 232 S HA 0.573 5.043 4.470 -0.000 0.000 0.246 232 S C -0.203 174.421 174.600 0.040 0.000 1.009 232 S CA -0.334 57.884 58.200 0.029 0.000 1.052 232 S CB 0.058 63.275 63.200 0.028 0.000 0.778 232 S HN 0.474 nan 8.310 nan 0.000 0.455 233 V N 0.449 120.391 119.914 0.047 0.000 3.234 233 V HA 0.332 4.452 4.120 -0.000 0.000 0.280 233 V C -1.544 174.591 176.094 0.069 0.000 1.580 233 V CA -1.144 61.193 62.300 0.063 0.000 1.032 233 V CB 2.130 34.004 31.823 0.085 0.000 1.203 233 V HN 0.223 nan 8.190 nan 0.000 0.459 234 K N 3.721 124.167 120.400 0.077 0.000 2.326 234 K HA 0.478 4.797 4.320 -0.000 0.000 0.275 234 K C -2.426 174.239 176.600 0.108 0.000 1.018 234 K CA -1.297 55.034 56.287 0.073 0.000 0.962 234 K CB 1.122 33.660 32.500 0.062 0.000 0.953 234 K HN 0.481 nan 8.250 nan 0.000 0.475 235 P HA -0.041 nan 4.420 nan 0.000 0.267 235 P C -1.514 175.833 177.300 0.078 0.000 1.200 235 P CA 0.379 63.475 63.100 -0.007 0.000 0.772 235 P CB 0.167 31.847 31.700 -0.034 0.000 0.855 236 Y N -1.066 119.237 120.300 0.006 0.000 2.553 236 Y HA 0.624 5.174 4.550 -0.000 0.000 0.347 236 Y C -0.158 175.743 175.900 0.002 0.000 1.019 236 Y CA -1.713 56.386 58.100 -0.000 0.000 1.032 236 Y CB 1.195 39.652 38.460 -0.006 0.000 1.284 236 Y HN 0.129 nan 8.280 nan 0.000 0.466 237 R N 1.581 122.205 120.500 0.207 0.000 2.594 237 R HA 0.625 4.965 4.340 -0.000 0.000 0.272 237 R C -1.039 175.364 176.300 0.170 0.000 1.074 237 R CA -0.596 55.572 56.100 0.112 0.000 1.105 237 R CB 1.452 31.778 30.300 0.044 0.000 1.008 237 R HN 0.678 nan 8.270 nan 0.000 0.472 238 V N 2.640 122.628 119.914 0.124 0.000 3.216 238 V HA 0.303 4.423 4.120 -0.000 0.000 0.302 238 V C -1.966 174.263 176.094 0.225 0.000 1.286 238 V CA -0.861 61.551 62.300 0.187 0.000 1.048 238 V CB 2.272 34.239 31.823 0.239 0.000 1.081 238 V HN 0.727 nan 8.190 nan 0.000 0.442 239 Y N 3.255 123.697 120.300 0.237 0.000 2.331 239 Y HA 0.626 5.176 4.550 -0.000 0.000 0.338 239 Y C -0.123 175.935 175.900 0.263 0.000 0.976 239 Y CA -0.314 57.938 58.100 0.253 0.000 1.137 239 Y CB 1.208 39.847 38.460 0.299 0.000 1.172 239 Y HN 0.745 nan 8.280 nan 0.000 0.478 240 c N 5.942 124.519 118.600 -0.039 0.000 2.255 240 c HA 0.205 4.775 4.570 -0.000 0.000 0.326 240 c C -0.277 173.868 174.090 0.092 0.000 1.258 240 c CA -0.863 55.510 56.329 0.074 0.000 1.676 240 c CB -0.138 42.327 42.510 -0.076 0.000 2.314 240 c HN 0.730 nan 8.230 nan 0.000 0.509 241 D N 4.211 124.801 120.400 0.316 0.000 2.411 241 D HA 0.207 4.847 4.640 -0.000 0.000 0.225 241 D C 0.452 176.913 176.300 0.269 0.000 1.156 241 D CA -0.193 54.018 54.000 0.351 0.000 0.874 241 D CB 0.661 41.674 40.800 0.355 0.000 1.034 241 D HN 0.393 nan 8.370 nan 0.000 0.502 242 M N 3.043 122.750 119.600 0.178 0.000 2.549 242 M HA 0.167 4.647 4.480 -0.000 0.000 0.273 242 M C 0.024 176.399 176.300 0.125 0.000 1.213 242 M CA 0.040 55.412 55.300 0.119 0.000 0.976 242 M CB -0.653 31.976 32.600 0.049 0.000 1.457 242 M HN 0.268 nan 8.290 nan 0.000 0.485 243 N N -0.556 118.241 118.700 0.162 0.000 2.430 243 N HA 0.039 4.779 4.740 -0.000 0.000 0.235 243 N C -0.034 175.559 175.510 0.139 0.000 1.108 243 N CA 0.182 53.307 53.050 0.124 0.000 0.834 243 N CB 0.451 38.997 38.487 0.098 0.000 1.430 243 N HN 0.048 nan 8.380 nan 0.000 0.463 244 T N 2.339 116.994 114.554 0.167 0.000 2.784 244 T HA 0.039 4.389 4.350 -0.000 0.000 0.291 244 T C -0.311 174.557 174.700 0.280 0.000 0.942 244 T CA 0.289 62.459 62.100 0.118 0.000 1.161 244 T CB 0.020 68.859 68.868 -0.048 0.000 0.885 244 T HN 0.188 nan 8.240 nan 0.000 0.534 245 E N 3.653 123.971 120.200 0.197 0.000 2.246 245 E HA -0.293 4.057 4.350 -0.000 0.000 0.173 245 E C 0.308 177.088 176.600 0.300 0.000 1.532 245 E CA -0.072 56.484 56.400 0.259 0.000 0.672 245 E CB -1.073 28.827 29.700 0.333 0.000 1.078 245 E HN 0.750 nan 8.360 nan 0.000 0.338 246 N N -2.090 116.706 118.700 0.160 0.000 2.878 246 N HA -0.218 4.522 4.740 -0.000 0.000 0.247 246 N C 0.635 176.179 175.510 0.057 0.000 1.021 246 N CA 1.486 54.580 53.050 0.074 0.000 0.873 246 N CB -1.622 36.876 38.487 0.018 0.000 1.128 246 N HN 0.867 nan 8.380 nan 0.000 0.571 247 G N -0.601 108.310 108.800 0.183 0.000 2.707 247 G HA2 0.168 4.128 3.960 -0.000 0.000 0.279 247 G HA3 0.168 4.128 3.960 -0.000 0.000 0.279 247 G C 0.854 175.706 174.900 -0.081 0.000 1.345 247 G CA 1.291 46.495 45.100 0.173 0.000 0.912 247 G HN 1.492 nan 8.290 nan 0.000 0.563 248 G N -2.866 105.896 108.800 -0.065 0.000 2.132 248 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.228 248 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.228 248 G C 0.162 174.927 174.900 -0.225 0.000 1.000 248 G CA 0.828 45.819 45.100 -0.182 0.000 0.693 248 G HN 1.374 nan 8.290 nan 0.000 0.515 249 W N 0.684 122.009 121.300 0.041 0.000 2.361 249 W HA 0.586 5.246 4.660 -0.000 0.000 0.309 249 W C 0.492 177.060 176.519 0.083 0.000 1.122 249 W CA -0.541 56.846 57.345 0.070 0.000 1.208 249 W CB 1.361 30.869 29.460 0.080 0.000 1.246 249 W HN 0.054 nan 8.180 nan 0.000 0.490 250 T N 3.537 118.281 114.554 0.316 0.000 2.738 250 T HA 0.234 4.584 4.350 -0.000 0.000 0.298 250 T C 0.036 174.899 174.700 0.272 0.000 0.962 250 T CA -0.605 61.645 62.100 0.250 0.000 0.972 250 T CB 0.314 69.286 68.868 0.173 0.000 0.928 250 T HN 0.065 nan 8.240 nan 0.000 0.474 251 V N 5.987 126.077 119.914 0.293 0.000 2.529 251 V HA 0.112 4.232 4.120 -0.000 0.000 0.292 251 V C 1.492 177.642 176.094 0.094 0.000 1.028 251 V CA 0.226 62.636 62.300 0.183 0.000 1.074 251 V CB 0.003 31.959 31.823 0.222 0.000 0.958 251 V HN 0.905 nan 8.190 nan 0.000 0.481 252 I N 0.699 121.228 120.570 -0.069 0.000 4.181 252 I HA 0.405 4.575 4.170 -0.000 0.000 0.331 252 I C 0.541 176.379 176.117 -0.466 0.000 1.312 252 I CA 0.410 61.583 61.300 -0.213 0.000 1.146 252 I CB 0.578 38.471 38.000 -0.177 0.000 1.074 252 I HN 0.574 nan 8.210 nan 0.000 0.402 253 Q N 2.113 121.697 119.800 -0.361 0.000 2.340 253 Q HA 0.426 4.766 4.340 -0.000 0.000 0.276 253 Q C -2.065 173.784 176.000 -0.252 0.000 1.048 253 Q CA -0.431 55.246 55.803 -0.210 0.000 0.832 253 Q CB 2.892 31.731 28.738 0.169 0.000 1.373 253 Q HN 0.394 nan 8.270 nan 0.000 0.409 254 N N 1.637 120.215 118.700 -0.204 0.000 2.493 254 N HA 0.402 5.142 4.740 -0.000 0.000 0.279 254 N C -1.892 173.578 175.510 -0.067 0.000 1.082 254 N CA -0.339 52.612 53.050 -0.164 0.000 0.963 254 N CB 1.154 39.504 38.487 -0.229 0.000 1.627 254 N HN 0.418 nan 8.380 nan 0.000 0.499 255 R N 2.005 122.441 120.500 -0.107 0.000 2.686 255 R HA 0.465 4.805 4.340 -0.000 0.000 0.286 255 R C -0.018 176.221 176.300 -0.103 0.000 0.969 255 R CA -0.427 55.600 56.100 -0.122 0.000 0.898 255 R CB 1.524 31.746 30.300 -0.130 0.000 1.183 255 R HN 0.902 nan 8.270 nan 0.000 0.456 256 Q N -0.541 119.156 119.800 -0.171 0.000 1.559 256 Q HA 0.034 4.374 4.340 -0.000 0.000 0.164 256 Q C -0.566 175.312 176.000 -0.203 0.000 0.668 256 Q CA 0.188 55.907 55.803 -0.140 0.000 0.705 256 Q CB 0.476 29.149 28.738 -0.109 0.000 1.180 256 Q HN 0.517 nan 8.270 nan 0.000 0.369 257 D N -0.605 119.514 120.400 -0.468 0.000 2.530 257 D HA 0.176 4.816 4.640 -0.000 0.000 0.290 257 D C 1.055 177.037 176.300 -0.531 0.000 1.398 257 D CA 0.506 54.311 54.000 -0.324 0.000 0.848 257 D CB 0.145 40.947 40.800 0.002 0.000 1.279 257 D HN 0.395 nan 8.370 nan 0.000 0.483 258 G N 0.981 109.065 108.800 -1.193 0.000 2.168 258 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.257 258 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.257 258 G C 1.132 176.011 174.900 -0.035 0.000 0.997 258 G CA 1.038 45.841 45.100 -0.495 0.000 0.708 258 G HN 0.895 nan 8.290 nan 0.000 0.520 259 S N -1.998 113.686 115.700 -0.027 0.000 2.515 259 S HA 0.430 4.900 4.470 -0.000 0.000 0.231 259 S C 0.806 175.464 174.600 0.097 0.000 0.987 259 S CA 0.900 59.134 58.200 0.056 0.000 0.936 259 S CB 0.618 63.848 63.200 0.050 0.000 0.766 259 S HN 0.933 nan 8.310 nan 0.000 0.528 260 V N 1.684 121.695 119.914 0.163 0.000 2.823 260 V HA 0.425 4.545 4.120 -0.000 0.000 0.312 260 V C -0.873 175.350 176.094 0.214 0.000 1.072 260 V CA -1.084 61.318 62.300 0.170 0.000 0.937 260 V CB 1.914 33.849 31.823 0.187 0.000 1.013 260 V HN 0.191 nan 8.190 nan 0.000 0.430 261 D N 1.571 122.002 120.400 0.052 0.000 2.317 261 D HA 0.266 4.906 4.640 -0.000 0.000 0.252 261 D C -0.050 176.183 176.300 -0.112 0.000 1.174 261 D CA 0.163 54.181 54.000 0.031 0.000 0.866 261 D CB 1.021 41.784 40.800 -0.063 0.000 1.127 261 D HN 0.369 nan 8.370 nan 0.000 0.467 262 F N 1.002 121.005 119.950 0.090 0.000 2.704 262 F HA 0.276 4.803 4.527 -0.000 0.000 0.304 262 F C 1.918 177.838 175.800 0.200 0.000 1.094 262 F CA -0.325 57.785 58.000 0.182 0.000 1.275 262 F CB 0.822 39.997 39.000 0.291 0.000 1.073 262 F HN 0.444 nan 8.300 nan 0.000 0.586 263 G N 2.103 111.056 108.800 0.255 0.000 3.209 263 G HA2 0.346 4.306 3.960 -0.000 0.000 0.274 263 G HA3 0.346 4.306 3.960 -0.000 0.000 0.274 263 G C 0.204 175.299 174.900 0.325 0.000 0.850 263 G CA -0.373 44.913 45.100 0.309 0.000 1.907 263 G HN 0.071 nan 8.290 nan 0.000 0.591 264 R N 0.631 121.310 120.500 0.298 0.000 2.828 264 R HA 0.437 4.777 4.340 -0.000 0.000 0.264 264 R C 0.031 176.426 176.300 0.160 0.000 1.022 264 R CA -0.921 55.250 56.100 0.118 0.000 1.021 264 R CB 2.006 32.021 30.300 -0.475 0.000 1.163 264 R HN 0.219 nan 8.270 nan 0.000 0.494 265 K N 0.501 120.860 120.400 -0.067 0.000 2.156 265 K HA -0.053 4.267 4.320 -0.000 0.000 0.242 265 K C 1.012 177.699 176.600 0.146 0.000 1.033 265 K CA -0.250 55.932 56.287 -0.176 0.000 0.878 265 K CB 0.504 32.908 32.500 -0.160 0.000 1.057 265 K HN 0.559 nan 8.250 nan 0.000 0.505 266 W N 1.422 122.717 121.300 -0.008 0.000 2.321 266 W HA -0.292 4.368 4.660 -0.000 0.000 0.306 266 W C 1.099 177.702 176.519 0.140 0.000 1.217 266 W CA 2.206 59.617 57.345 0.109 0.000 1.257 266 W CB -0.122 29.377 29.460 0.066 0.000 1.145 266 W HN 0.729 nan 8.180 nan 0.000 0.509 267 D N -0.748 119.794 120.400 0.237 0.000 2.097 267 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 267 D C -0.826 175.505 176.300 0.052 0.000 0.984 267 D CA 1.815 55.894 54.000 0.131 0.000 0.826 267 D CB -1.126 39.760 40.800 0.143 0.000 0.973 267 D HN 0.019 nan 8.370 nan 0.000 0.460 268 P HA -0.139 nan 4.420 nan 0.000 0.216 268 P C 0.686 178.079 177.300 0.155 0.000 1.150 268 P CA 1.023 64.145 63.100 0.036 0.000 0.837 268 P CB -0.039 31.559 31.700 -0.169 0.000 0.786 269 Y N -0.077 120.258 120.300 0.059 0.000 2.421 269 Y HA -0.120 4.429 4.550 -0.000 0.000 0.292 269 Y C 2.396 178.157 175.900 -0.232 0.000 1.136 269 Y CA 1.276 59.355 58.100 -0.035 0.000 1.255 269 Y CB -0.392 37.914 38.460 -0.257 0.000 0.991 269 Y HN -0.077 nan 8.280 nan 0.000 0.552 270 K N -0.418 119.879 120.400 -0.172 0.000 2.137 270 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 270 K C 1.630 178.169 176.600 -0.101 0.000 1.052 270 K CA 1.059 57.197 56.287 -0.247 0.000 0.961 270 K CB 0.153 32.566 32.500 -0.146 0.000 0.741 270 K HN 0.166 nan 8.250 nan 0.000 0.452 271 Q N 0.007 119.794 119.800 -0.021 0.000 2.250 271 Q HA 0.163 4.503 4.340 -0.000 0.000 0.200 271 Q C 0.593 176.576 176.000 -0.028 0.000 0.941 271 Q CA 1.004 56.797 55.803 -0.018 0.000 0.872 271 Q CB 0.873 29.620 28.738 0.015 0.000 0.965 271 Q HN 0.483 nan 8.270 nan 0.000 0.480 272 G N 1.180 110.010 108.800 0.050 0.000 2.576 272 G HA2 0.093 4.053 3.960 -0.000 0.000 0.686 272 G HA3 0.093 4.053 3.960 -0.000 0.000 0.686 272 G C -0.903 174.058 174.900 0.102 0.000 1.242 272 G CA -0.468 44.637 45.100 0.008 0.000 0.819 272 G HN 0.220 nan 8.290 nan 0.000 0.655 273 F N -1.187 118.759 119.950 -0.007 0.000 2.817 273 F HA 0.921 5.448 4.527 -0.000 0.000 0.317 273 F C 0.627 176.405 175.800 -0.037 0.000 1.168 273 F CA -0.066 57.886 58.000 -0.080 0.000 0.911 273 F CB 0.954 39.835 39.000 -0.200 0.000 1.337 273 F HN 2.573 nan 8.300 nan 0.000 0.464 274 G N 1.272 110.221 108.800 0.249 0.000 2.610 274 G HA2 0.027 3.987 3.960 -0.000 0.000 0.304 274 G HA3 0.027 3.987 3.960 -0.000 0.000 0.304 274 G C -2.062 172.891 174.900 0.087 0.000 1.309 274 G CA -0.763 44.438 45.100 0.169 0.000 0.906 274 G HN 1.000 nan 8.290 nan 0.000 0.521 275 N N 0.083 118.843 118.700 0.099 0.000 2.424 275 N HA 0.413 5.152 4.740 -0.000 0.000 0.271 275 N C 1.387 176.858 175.510 -0.065 0.000 0.985 275 N CA -0.170 52.891 53.050 0.017 0.000 0.921 275 N CB 1.972 40.489 38.487 0.050 0.000 1.149 275 N HN 0.383 nan 8.380 nan 0.000 0.492 276 V N 1.007 120.744 119.914 -0.295 0.000 2.307 276 V HA 0.006 4.126 4.120 -0.000 0.000 0.245 276 V C 0.970 177.025 176.094 -0.064 0.000 1.045 276 V CA 1.590 63.543 62.300 -0.578 0.000 1.024 276 V CB -0.330 31.201 31.823 -0.488 0.000 0.651 276 V HN 0.813 nan 8.190 nan 0.000 0.449 277 A N -0.861 121.975 122.820 0.026 0.000 2.606 277 A HA 0.721 5.040 4.320 -0.000 0.000 0.293 277 A C -0.342 177.290 177.584 0.081 0.000 1.082 277 A CA 0.175 52.297 52.037 0.141 0.000 0.685 277 A CB 1.674 20.809 19.000 0.225 0.000 1.284 277 A HN 0.279 nan 8.150 nan 0.000 0.408 278 T N -1.345 113.263 114.554 0.089 0.000 2.901 278 T HA 0.609 4.959 4.350 -0.000 0.000 0.293 278 T C -0.432 174.285 174.700 0.029 0.000 1.084 278 T CA -0.875 61.252 62.100 0.045 0.000 1.008 278 T CB 0.947 69.835 68.868 0.034 0.000 1.170 278 T HN 0.538 nan 8.240 nan 0.000 0.509 279 N N 1.365 120.058 118.700 -0.011 0.000 2.468 279 N HA 0.250 4.990 4.740 -0.000 0.000 0.265 279 N C -0.041 175.418 175.510 -0.085 0.000 1.199 279 N CA -0.137 52.874 53.050 -0.065 0.000 0.928 279 N CB 0.382 38.825 38.487 -0.074 0.000 1.059 279 N HN 0.645 nan 8.380 nan 0.000 0.467 280 T N 1.948 116.403 114.554 -0.164 0.000 4.216 280 T HA -0.029 4.321 4.350 -0.000 0.000 0.221 280 T C -0.617 173.999 174.700 -0.141 0.000 0.939 280 T CA -0.356 61.655 62.100 -0.149 0.000 1.218 280 T CB -0.935 67.780 68.868 -0.255 0.000 1.266 280 T HN 0.433 nan 8.240 nan 0.000 0.917 281 D N 2.440 122.793 120.400 -0.079 0.000 6.738 281 D HA -0.147 4.493 4.640 -0.000 0.000 0.176 281 D C 1.380 177.634 176.300 -0.077 0.000 1.109 281 D CA 2.102 56.066 54.000 -0.060 0.000 0.936 281 D CB -0.980 39.801 40.800 -0.031 0.000 1.412 281 D HN 0.864 nan 8.370 nan 0.000 0.801 282 G N 1.417 110.169 108.800 -0.080 0.000 2.299 282 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.237 282 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.237 282 G C 0.555 175.389 174.900 -0.110 0.000 1.027 282 G CA 0.421 45.476 45.100 -0.076 0.000 0.619 282 G HN 0.508 nan 8.290 nan 0.000 0.513 283 K N 1.157 121.440 120.400 -0.196 0.000 2.149 283 K HA 0.241 4.561 4.320 -0.000 0.000 0.245 283 K C 1.385 177.832 176.600 -0.255 0.000 1.024 283 K CA 0.155 56.256 56.287 -0.310 0.000 0.899 283 K CB 0.348 32.405 32.500 -0.739 0.000 1.038 283 K HN 0.525 nan 8.250 nan 0.000 0.496 284 N N 0.268 118.856 118.700 -0.188 0.000 2.392 284 N HA -0.078 4.662 4.740 -0.000 0.000 0.177 284 N C 0.246 175.747 175.510 -0.015 0.000 1.066 284 N CA 0.372 53.390 53.050 -0.054 0.000 0.895 284 N CB -0.055 38.453 38.487 0.035 0.000 0.988 284 N HN 0.547 nan 8.380 nan 0.000 0.457 285 Y N -0.675 119.606 120.300 -0.031 0.000 2.602 285 Y HA 0.670 5.220 4.550 -0.000 0.000 0.330 285 Y C -0.430 175.452 175.900 -0.030 0.000 1.114 285 Y CA -1.823 56.248 58.100 -0.048 0.000 1.182 285 Y CB 0.624 39.038 38.460 -0.077 0.000 1.305 285 Y HN -0.166 nan 8.280 nan 0.000 0.502 286 c N 2.468 121.153 118.600 0.142 0.000 2.146 286 c HA 0.464 5.034 4.570 -0.000 0.000 0.338 286 c C 1.444 175.659 174.090 0.207 0.000 1.074 286 c CA -0.045 56.342 56.329 0.098 0.000 1.527 286 c CB -0.476 42.081 42.510 0.078 0.000 1.915 286 c HN 1.140 nan 8.230 nan 0.000 0.453 287 G N 2.263 111.200 108.800 0.228 0.000 2.939 287 G HA2 0.220 4.180 3.960 -0.000 0.000 0.210 287 G HA3 0.220 4.180 3.960 -0.000 0.000 0.210 287 G C 0.356 175.495 174.900 0.397 0.000 1.160 287 G CA 0.212 45.501 45.100 0.314 0.000 0.770 287 G HN 0.630 nan 8.290 nan 0.000 0.543 288 L N 1.818 123.230 121.223 0.314 0.000 2.317 288 L HA 0.422 4.762 4.340 -0.000 0.000 0.281 288 L C -2.182 174.797 176.870 0.183 0.000 1.024 288 L CA -2.299 52.681 54.840 0.232 0.000 0.810 288 L CB 2.544 44.658 42.059 0.092 0.000 1.240 288 L HN -0.105 nan 8.230 nan 0.000 0.427 289 P HA 0.243 nan 4.420 nan 0.000 0.281 289 P C -0.554 176.717 177.300 -0.049 0.000 1.249 289 P CA -0.215 62.687 63.100 -0.331 0.000 0.810 289 P CB 1.832 32.945 31.700 -0.979 0.000 1.008 290 G N 1.104 109.962 108.800 0.096 0.000 2.601 290 G HA2 0.329 4.288 3.960 -0.000 0.000 0.317 290 G HA3 0.329 4.288 3.960 -0.000 0.000 0.317 290 G C -0.774 174.258 174.900 0.221 0.000 1.246 290 G CA -0.683 44.489 45.100 0.120 0.000 1.012 290 G HN 0.451 nan 8.290 nan 0.000 0.494 291 E N -0.382 119.939 120.200 0.201 0.000 2.338 291 E HA 0.445 4.795 4.350 -0.000 0.000 0.272 291 E C -1.084 175.767 176.600 0.419 0.000 1.029 291 E CA 0.202 56.765 56.400 0.271 0.000 0.872 291 E CB 1.098 30.969 29.700 0.286 0.000 1.015 291 E HN 0.518 nan 8.360 nan 0.000 0.417 292 Y N -0.006 120.443 120.300 0.248 0.000 2.774 292 Y HA 0.394 4.944 4.550 -0.000 0.000 0.346 292 Y C -2.176 173.779 175.900 0.092 0.000 1.222 292 Y CA -1.380 56.757 58.100 0.062 0.000 1.088 292 Y CB 1.019 39.469 38.460 -0.016 0.000 1.354 292 Y HN 0.602 nan 8.280 nan 0.000 0.455 293 W N 5.365 126.464 121.300 -0.335 0.000 2.499 293 W HA 0.362 5.022 4.660 -0.000 0.000 0.320 293 W C -0.365 176.047 176.519 -0.177 0.000 1.010 293 W CA -1.019 56.084 57.345 -0.404 0.000 1.267 293 W CB 2.151 31.050 29.460 -0.934 0.000 1.316 293 W HN 0.909 nan 8.180 nan 0.000 0.431 294 L N 5.277 126.259 121.223 -0.402 0.000 2.089 294 L HA 0.041 4.381 4.340 -0.000 0.000 0.213 294 L C 0.952 177.621 176.870 -0.335 0.000 1.079 294 L CA 2.866 57.575 54.840 -0.218 0.000 0.758 294 L CB -0.685 41.252 42.059 -0.204 0.000 0.891 294 L HN 0.688 nan 8.230 nan 0.000 0.433 295 G N -1.938 106.545 108.800 -0.528 0.000 3.014 295 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.683 295 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.683 295 G C 0.104 174.832 174.900 -0.288 0.000 1.271 295 G CA -0.046 44.926 45.100 -0.214 0.000 0.843 295 G HN 0.277 nan 8.290 nan 0.000 0.612 296 N N 0.516 119.050 118.700 -0.277 0.000 2.061 296 N HA -0.162 4.578 4.740 -0.000 0.000 0.193 296 N C 1.557 176.789 175.510 -0.465 0.000 1.030 296 N CA 1.483 54.150 53.050 -0.638 0.000 0.856 296 N CB -0.016 37.464 38.487 -1.679 0.000 1.023 296 N HN 0.600 nan 8.380 nan 0.000 0.424 297 D N 0.990 121.223 120.400 -0.280 0.000 2.104 297 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 297 D C 1.763 178.021 176.300 -0.070 0.000 0.994 297 D CA 1.240 55.214 54.000 -0.043 0.000 0.830 297 D CB -0.108 40.698 40.800 0.010 0.000 0.959 297 D HN 0.268 nan 8.370 nan 0.000 0.452 298 K N 0.108 120.416 120.400 -0.153 0.000 2.057 298 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 298 K C 2.348 178.900 176.600 -0.080 0.000 1.049 298 K CA 0.664 56.861 56.287 -0.150 0.000 0.931 298 K CB -0.087 32.205 32.500 -0.347 0.000 0.714 298 K HN 0.154 nan 8.250 nan 0.000 0.440 299 I N 0.373 120.864 120.570 -0.132 0.000 2.179 299 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 299 I C 2.605 178.680 176.117 -0.070 0.000 1.088 299 I CA 1.011 62.258 61.300 -0.089 0.000 1.357 299 I CB -0.361 37.576 38.000 -0.105 0.000 1.051 299 I HN 0.159 nan 8.210 nan 0.000 0.409 300 S N 0.168 115.841 115.700 -0.045 0.000 2.365 300 S HA -0.291 4.179 4.470 -0.000 0.000 0.225 300 S C 2.120 176.712 174.600 -0.013 0.000 1.039 300 S CA 1.736 59.936 58.200 -0.001 0.000 1.033 300 S CB -0.297 62.977 63.200 0.123 0.000 0.887 300 S HN 0.419 nan 8.310 nan 0.000 0.447 301 Q N 0.344 120.149 119.800 0.008 0.000 2.167 301 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 301 Q C 2.191 178.198 176.000 0.011 0.000 0.970 301 Q CA 1.146 56.961 55.803 0.020 0.000 0.855 301 Q CB -0.317 28.446 28.738 0.043 0.000 0.911 301 Q HN 0.614 nan 8.270 nan 0.000 0.438 302 L N 0.287 121.517 121.223 0.011 0.000 2.005 302 L HA -0.158 4.181 4.340 -0.000 0.000 0.207 302 L C 2.680 179.534 176.870 -0.026 0.000 1.072 302 L CA 1.847 56.698 54.840 0.017 0.000 0.744 302 L CB -0.863 41.227 42.059 0.051 0.000 0.895 302 L HN 0.304 nan 8.230 nan 0.000 0.433 303 T N -2.711 111.791 114.554 -0.088 0.000 2.881 303 T HA -0.201 4.149 4.350 -0.000 0.000 0.270 303 T C 1.901 176.532 174.700 -0.115 0.000 1.068 303 T CA 0.929 62.934 62.100 -0.158 0.000 1.131 303 T CB -0.265 68.355 68.868 -0.413 0.000 0.871 303 T HN 0.254 nan 8.240 nan 0.000 0.479 304 R N -0.316 120.136 120.500 -0.079 0.000 2.297 304 R HA 0.400 4.740 4.340 -0.000 0.000 0.197 304 R C 2.325 178.606 176.300 -0.032 0.000 0.943 304 R CA 0.278 56.347 56.100 -0.051 0.000 1.038 304 R CB -0.252 30.030 30.300 -0.029 0.000 0.957 304 R HN 0.433 nan 8.270 nan 0.000 0.484 305 M N -0.201 119.382 119.600 -0.028 0.000 2.374 305 M HA 0.022 4.502 4.480 -0.000 0.000 0.264 305 M C 0.271 176.551 176.300 -0.033 0.000 1.067 305 M CA 1.223 56.510 55.300 -0.021 0.000 1.103 305 M CB 0.483 33.076 32.600 -0.012 0.000 1.402 305 M HN 0.142 nan 8.290 nan 0.000 0.444 306 G N -0.133 108.641 108.800 -0.043 0.000 2.368 306 G HA2 0.318 4.277 3.960 -0.000 0.000 0.293 306 G HA3 0.318 4.277 3.960 -0.000 0.000 0.293 306 G C -3.211 171.660 174.900 -0.049 0.000 1.467 306 G CA -1.084 43.983 45.100 -0.055 0.000 0.804 306 G HN -0.040 nan 8.290 nan 0.000 0.535 307 P HA 0.232 nan 4.420 nan 0.000 0.260 307 P C -0.263 177.060 177.300 0.038 0.000 1.172 307 P CA 0.621 63.730 63.100 0.015 0.000 0.760 307 P CB 0.621 32.369 31.700 0.080 0.000 0.773 308 T N 2.454 117.035 114.554 0.044 0.000 2.876 308 T HA 0.396 4.746 4.350 -0.000 0.000 0.289 308 T C -0.075 174.699 174.700 0.123 0.000 1.014 308 T CA -0.757 61.399 62.100 0.092 0.000 0.986 308 T CB 1.767 70.677 68.868 0.070 0.000 1.021 308 T HN 0.432 nan 8.240 nan 0.000 0.458 309 E N 1.677 121.988 120.200 0.185 0.000 2.222 309 E HA 0.748 5.098 4.350 -0.000 0.000 0.267 309 E C -1.329 175.399 176.600 0.213 0.000 0.963 309 E CA -1.119 55.369 56.400 0.147 0.000 0.837 309 E CB 1.647 31.511 29.700 0.273 0.000 1.183 309 E HN 0.313 nan 8.360 nan 0.000 0.403 310 L N 2.165 123.400 121.223 0.020 0.000 2.385 310 L HA 0.462 4.802 4.340 -0.000 0.000 0.273 310 L C -1.914 174.821 176.870 -0.225 0.000 0.990 310 L CA -0.984 53.816 54.840 -0.067 0.000 0.821 310 L CB 1.817 43.629 42.059 -0.413 0.000 1.279 310 L HN 0.654 nan 8.230 nan 0.000 0.412 311 L N 6.464 127.548 121.223 -0.232 0.000 2.342 311 L HA 0.620 4.960 4.340 -0.000 0.000 0.276 311 L C -1.258 175.424 176.870 -0.314 0.000 0.997 311 L CA -0.081 54.515 54.840 -0.407 0.000 0.838 311 L CB 1.083 42.596 42.059 -0.909 0.000 1.224 311 L HN 0.569 nan 8.230 nan 0.000 0.416 312 I N 4.558 124.986 120.570 -0.236 0.000 2.330 312 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 312 I C -0.140 175.761 176.117 -0.359 0.000 1.001 312 I CA -0.364 60.786 61.300 -0.249 0.000 1.193 312 I CB 1.294 39.176 38.000 -0.195 0.000 1.345 312 I HN 0.596 nan 8.210 nan 0.000 0.461 313 E N 7.749 127.749 120.200 -0.334 0.000 2.227 313 E HA 0.749 5.099 4.350 -0.000 0.000 0.268 313 E C -0.772 175.637 176.600 -0.318 0.000 0.907 313 E CA -0.874 55.320 56.400 -0.343 0.000 0.786 313 E CB 2.526 32.052 29.700 -0.291 0.000 1.191 313 E HN 0.524 nan 8.360 nan 0.000 0.411 314 M N -0.003 119.398 119.600 -0.332 0.000 2.520 314 M HA 0.564 5.043 4.480 -0.000 0.000 0.280 314 M C -1.565 174.637 176.300 -0.163 0.000 1.232 314 M CA -0.827 54.336 55.300 -0.228 0.000 0.892 314 M CB 2.582 35.049 32.600 -0.222 0.000 1.728 314 M HN 0.428 nan 8.290 nan 0.000 0.475 315 E N 1.827 122.004 120.200 -0.039 0.000 2.292 315 E HA 0.392 4.742 4.350 -0.000 0.000 0.272 315 E C -1.778 174.876 176.600 0.090 0.000 0.881 315 E CA -0.597 55.821 56.400 0.030 0.000 0.754 315 E CB 2.329 31.984 29.700 -0.075 0.000 1.201 315 E HN 0.814 nan 8.360 nan 0.000 0.425 316 D N 1.645 122.170 120.400 0.207 0.000 2.423 316 D HA 0.064 4.704 4.640 -0.000 0.000 0.255 316 D C 0.339 176.673 176.300 0.056 0.000 1.174 316 D CA -0.364 53.726 54.000 0.150 0.000 1.008 316 D CB 0.298 41.051 40.800 -0.077 0.000 1.101 316 D HN 0.527 nan 8.370 nan 0.000 0.516 317 W N -0.838 120.559 121.300 0.161 0.000 2.961 317 W HA 0.124 4.783 4.660 -0.000 0.000 0.240 317 W C 1.332 177.874 176.519 0.039 0.000 1.305 317 W CA -0.097 57.271 57.345 0.038 0.000 1.465 317 W CB 0.080 29.515 29.460 -0.041 0.000 1.135 317 W HN 0.180 nan 8.180 nan 0.000 0.688 318 K N -0.663 119.865 120.400 0.213 0.000 2.358 318 K HA 0.303 4.623 4.320 -0.000 0.000 0.200 318 K C 1.590 178.241 176.600 0.086 0.000 1.030 318 K CA 0.772 57.140 56.287 0.136 0.000 1.097 318 K CB 0.904 33.468 32.500 0.107 0.000 0.862 318 K HN 0.160 nan 8.250 nan 0.000 0.534 319 G N 1.266 110.108 108.800 0.069 0.000 2.284 319 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 319 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 319 G C -0.081 174.856 174.900 0.062 0.000 1.009 319 G CA -0.223 44.903 45.100 0.044 0.000 0.625 319 G HN 0.273 nan 8.290 nan 0.000 0.501 320 D N 1.876 122.341 120.400 0.108 0.000 2.419 320 D HA 0.469 5.109 4.640 -0.000 0.000 0.236 320 D C 0.704 177.128 176.300 0.207 0.000 1.165 320 D CA 1.154 55.252 54.000 0.164 0.000 0.882 320 D CB 0.805 41.756 40.800 0.251 0.000 1.201 320 D HN 0.839 nan 8.370 nan 0.000 0.443 321 K N -1.558 118.887 120.400 0.076 0.000 2.546 321 K HA 0.658 4.978 4.320 -0.000 0.000 0.264 321 K C -1.035 175.341 176.600 -0.374 0.000 0.937 321 K CA -0.972 55.237 56.287 -0.130 0.000 0.833 321 K CB 1.887 34.313 32.500 -0.123 0.000 1.378 321 K HN 0.239 nan 8.250 nan 0.000 0.432 322 V N -2.089 117.412 119.914 -0.688 0.000 3.182 322 V HA 0.749 4.869 4.120 -0.000 0.000 0.308 322 V C -1.359 174.373 176.094 -0.605 0.000 1.240 322 V CA -0.947 60.919 62.300 -0.723 0.000 1.063 322 V CB 1.785 32.892 31.823 -1.193 0.000 1.076 322 V HN 1.121 nan 8.190 nan 0.000 0.446 323 K N 0.719 120.818 120.400 -0.502 0.000 2.499 323 K HA 0.959 5.278 4.320 -0.000 0.000 0.277 323 K C -1.237 175.147 176.600 -0.360 0.000 1.025 323 K CA -0.550 55.475 56.287 -0.437 0.000 0.900 323 K CB 2.251 34.554 32.500 -0.329 0.000 1.494 323 K HN 1.843 nan 8.250 nan 0.000 0.442 324 A N 1.470 124.111 122.820 -0.300 0.000 2.414 324 A HA 0.371 4.691 4.320 -0.000 0.000 0.286 324 A C -1.795 175.689 177.584 -0.167 0.000 1.073 324 A CA -0.636 51.320 52.037 -0.136 0.000 0.727 324 A CB 0.835 19.883 19.000 0.079 0.000 1.215 324 A HN 0.699 nan 8.150 nan 0.000 0.430 325 H N 1.958 120.781 119.070 -0.412 0.000 2.457 325 H HA 0.591 5.147 4.556 -0.000 0.000 0.335 325 H C -1.834 173.221 175.328 -0.456 0.000 1.115 325 H CA -0.177 55.689 56.048 -0.303 0.000 1.219 325 H CB 1.111 30.732 29.762 -0.236 0.000 1.471 325 H HN 0.601 nan 8.280 nan 0.000 0.491 326 Y N 2.649 122.818 120.300 -0.217 0.000 2.363 326 Y HA 0.196 4.746 4.550 -0.000 0.000 0.325 326 Y C 1.349 177.176 175.900 -0.123 0.000 0.984 326 Y CA -0.210 57.855 58.100 -0.058 0.000 1.248 326 Y CB 2.041 40.459 38.460 -0.070 0.000 1.116 326 Y HN 0.899 nan 8.280 nan 0.000 0.470 327 G N 2.414 111.243 108.800 0.049 0.000 2.505 327 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.220 327 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.220 327 G C 0.709 175.341 174.900 -0.447 0.000 1.145 327 G CA 0.905 45.850 45.100 -0.258 0.000 0.761 327 G HN 0.809 nan 8.290 nan 0.000 0.571 328 G N -1.364 107.347 108.800 -0.148 0.000 2.495 328 G HA2 0.533 4.493 3.960 -0.000 0.000 0.318 328 G HA3 0.533 4.493 3.960 -0.000 0.000 0.318 328 G C -1.913 173.054 174.900 0.111 0.000 1.257 328 G CA -0.684 44.368 45.100 -0.081 0.000 0.962 328 G HN 0.226 nan 8.290 nan 0.000 0.483 329 F N 2.027 121.918 119.950 -0.098 0.000 2.605 329 F HA 0.691 5.218 4.527 -0.000 0.000 0.320 329 F C -0.497 175.245 175.800 -0.096 0.000 1.159 329 F CA -0.867 57.066 58.000 -0.112 0.000 0.999 329 F CB 2.018 40.963 39.000 -0.092 0.000 1.258 329 F HN 0.745 nan 8.300 nan 0.000 0.464 330 T N 2.618 116.870 114.554 -0.502 0.000 2.916 330 T HA 0.793 5.143 4.350 -0.000 0.000 0.305 330 T C -1.923 172.437 174.700 -0.567 0.000 1.119 330 T CA -0.826 60.952 62.100 -0.536 0.000 1.008 330 T CB 1.580 70.313 68.868 -0.224 0.000 1.129 330 T HN 0.501 nan 8.240 nan 0.000 0.480 331 V N 3.283 122.938 119.914 -0.431 0.000 2.482 331 V HA 0.419 4.539 4.120 -0.000 0.000 0.295 331 V C -0.262 175.848 176.094 0.027 0.000 1.026 331 V CA -0.895 61.314 62.300 -0.152 0.000 0.856 331 V CB 1.585 33.365 31.823 -0.071 0.000 1.001 331 V HN 0.899 nan 8.190 nan 0.000 0.424 332 Q N 2.779 122.651 119.800 0.119 0.000 2.584 332 Q HA 0.210 4.549 4.340 -0.000 0.000 0.218 332 Q C 0.376 176.510 176.000 0.223 0.000 1.079 332 Q CA -0.094 55.790 55.803 0.136 0.000 1.008 332 Q CB 0.585 29.406 28.738 0.138 0.000 1.267 332 Q HN 0.952 nan 8.270 nan 0.000 0.586 333 N N -1.023 117.763 118.700 0.143 0.000 2.327 333 N HA -0.073 4.667 4.740 -0.000 0.000 0.257 333 N C 0.690 176.138 175.510 -0.102 0.000 1.281 333 N CA -0.085 53.050 53.050 0.142 0.000 0.942 333 N CB 0.305 38.842 38.487 0.084 0.000 1.199 333 N HN 0.664 nan 8.380 nan 0.000 0.532 334 E N -0.862 119.189 120.200 -0.248 0.000 2.171 334 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 334 E C 1.528 177.954 176.600 -0.291 0.000 0.997 334 E CA 1.424 57.446 56.400 -0.631 0.000 0.810 334 E CB -0.381 29.224 29.700 -0.158 0.000 0.738 334 E HN 0.686 nan 8.360 nan 0.000 0.467 335 A N 0.595 123.335 122.820 -0.133 0.000 2.121 335 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 335 A C 1.512 179.035 177.584 -0.101 0.000 1.154 335 A CA 0.903 52.883 52.037 -0.095 0.000 0.679 335 A CB -0.090 18.882 19.000 -0.047 0.000 0.795 335 A HN 0.237 nan 8.150 nan 0.000 0.458 336 N N -0.071 118.583 118.700 -0.076 0.000 2.273 336 N HA 0.082 4.822 4.740 -0.000 0.000 0.231 336 N C -0.707 174.829 175.510 0.043 0.000 1.134 336 N CA -0.001 53.051 53.050 0.003 0.000 0.856 336 N CB 0.294 38.843 38.487 0.103 0.000 1.068 336 N HN 0.384 nan 8.380 nan 0.000 0.510 337 K N 0.526 120.868 120.400 -0.097 0.000 3.035 337 K HA -0.228 4.092 4.320 -0.000 0.000 0.262 337 K C -0.881 175.947 176.600 0.380 0.000 1.024 337 K CA 0.376 56.700 56.287 0.061 0.000 0.748 337 K CB -1.874 30.582 32.500 -0.074 0.000 1.247 337 K HN 0.297 nan 8.250 nan 0.000 0.482 338 Y N -1.829 118.703 120.300 0.386 0.000 3.305 338 Y HA -0.282 4.267 4.550 -0.000 0.000 0.212 338 Y C 0.841 177.088 175.900 0.579 0.000 1.248 338 Y CA 1.268 59.604 58.100 0.392 0.000 1.359 338 Y CB -2.397 36.221 38.460 0.264 0.000 1.407 338 Y HN 0.485 nan 8.280 nan 0.000 0.572 339 Q N 0.851 121.001 119.800 0.583 0.000 2.283 339 Q HA 0.263 4.603 4.340 -0.000 0.000 0.301 339 Q C 0.293 176.392 176.000 0.165 0.000 1.063 339 Q CA 0.096 56.156 55.803 0.428 0.000 0.952 339 Q CB 0.481 29.415 28.738 0.326 0.000 1.166 339 Q HN 0.593 nan 8.270 nan 0.000 0.381 340 I N 2.289 122.816 120.570 -0.071 0.000 2.498 340 I HA 0.403 4.573 4.170 -0.000 0.000 0.301 340 I C -0.948 175.007 176.117 -0.269 0.000 0.984 340 I CA -0.157 60.903 61.300 -0.399 0.000 1.204 340 I CB 1.632 38.910 38.000 -1.204 0.000 1.362 340 I HN 0.571 nan 8.210 nan 0.000 0.471 341 S N 6.643 122.215 115.700 -0.213 0.000 2.572 341 S HA 0.744 5.214 4.470 -0.000 0.000 0.274 341 S C -1.282 173.279 174.600 -0.065 0.000 1.150 341 S CA -0.474 57.647 58.200 -0.130 0.000 0.944 341 S CB 1.339 64.484 63.200 -0.093 0.000 1.071 341 S HN 0.669 nan 8.310 nan 0.000 0.479 342 V N 2.291 122.159 119.914 -0.077 0.000 3.012 342 V HA 0.912 5.032 4.120 -0.000 0.000 0.307 342 V C -1.021 175.100 176.094 0.044 0.000 1.166 342 V CA -0.971 61.303 62.300 -0.043 0.000 0.974 342 V CB 1.556 33.172 31.823 -0.345 0.000 1.040 342 V HN 1.037 nan 8.190 nan 0.000 0.428 343 N N 0.549 119.340 118.700 0.152 0.000 3.243 343 N HA 0.474 5.214 4.740 -0.000 0.000 0.280 343 N C -0.970 174.672 175.510 0.221 0.000 1.545 343 N CA -0.688 52.471 53.050 0.181 0.000 0.854 343 N CB 0.750 39.285 38.487 0.080 0.000 1.612 343 N HN 0.810 nan 8.380 nan 0.000 0.577 344 K N -0.984 119.505 120.400 0.149 0.000 3.974 344 K HA -0.265 4.055 4.320 -0.000 0.000 0.280 344 K C -1.343 175.317 176.600 0.099 0.000 0.949 344 K CA 0.308 56.654 56.287 0.098 0.000 0.817 344 K CB -1.664 30.843 32.500 0.013 0.000 1.535 344 K HN 0.547 nan 8.250 nan 0.000 0.444 345 Y N 2.339 122.623 120.300 -0.026 0.000 2.304 345 Y HA 0.289 4.839 4.550 -0.000 0.000 0.327 345 Y C 0.399 176.220 175.900 -0.131 0.000 1.209 345 Y CA -0.278 57.697 58.100 -0.209 0.000 1.299 345 Y CB 0.821 39.171 38.460 -0.183 0.000 1.249 345 Y HN 0.348 nan 8.280 nan 0.000 0.519 346 R N 3.839 123.575 120.500 -1.273 0.000 2.725 346 R HA 0.660 5.000 4.340 -0.000 0.000 0.276 346 R C -1.465 174.218 176.300 -1.028 0.000 1.189 346 R CA -0.471 55.047 56.100 -0.968 0.000 1.083 346 R CB 0.743 30.793 30.300 -0.417 0.000 1.262 346 R HN 1.004 nan 8.270 nan 0.000 0.415 347 G N 0.206 108.447 108.800 -0.932 0.000 2.488 347 G HA2 0.392 4.352 3.960 -0.000 0.000 0.301 347 G HA3 0.392 4.352 3.960 -0.000 0.000 0.301 347 G C -0.052 174.753 174.900 -0.159 0.000 1.339 347 G CA -0.153 44.681 45.100 -0.444 0.000 0.803 347 G HN 0.451 nan 8.290 nan 0.000 0.482 348 T N -2.587 111.879 114.554 -0.147 0.000 2.975 348 T HA 0.439 4.789 4.350 -0.000 0.000 0.257 348 T C 2.070 176.672 174.700 -0.163 0.000 1.003 348 T CA 1.507 63.529 62.100 -0.132 0.000 0.932 348 T CB 0.779 69.522 68.868 -0.208 0.000 1.087 348 T HN 1.089 nan 8.240 nan 0.000 0.512 349 A N 1.601 124.305 122.820 -0.193 0.000 2.016 349 A HA 0.610 4.930 4.320 -0.000 0.000 0.217 349 A C 1.464 179.224 177.584 0.293 0.000 1.162 349 A CA 0.588 52.489 52.037 -0.226 0.000 0.662 349 A CB -0.845 17.802 19.000 -0.589 0.000 0.812 349 A HN 1.465 nan 8.150 nan 0.000 0.450 350 G N -0.699 108.332 108.800 0.386 0.000 3.233 350 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 350 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 350 G C -0.394 174.634 174.900 0.214 0.000 1.153 350 G CA -0.159 45.136 45.100 0.324 0.000 0.853 350 G HN 0.515 nan 8.290 nan 0.000 0.582 351 N N 1.353 119.812 118.700 -0.402 0.000 2.950 351 N HA 0.317 5.056 4.740 -0.000 0.000 0.313 351 N C 1.813 177.212 175.510 -0.185 0.000 1.213 351 N CA 0.528 53.155 53.050 -0.705 0.000 1.184 351 N CB -0.085 37.683 38.487 -1.197 0.000 1.454 351 N HN 0.869 nan 8.380 nan 0.000 0.532 352 A N 2.746 125.514 122.820 -0.087 0.000 1.930 352 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 352 A C 2.030 179.552 177.584 -0.103 0.000 1.175 352 A CA 0.769 52.635 52.037 -0.285 0.000 0.627 352 A CB -0.215 18.205 19.000 -0.968 0.000 0.815 352 A HN 0.606 nan 8.150 nan 0.000 0.443 353 L N -1.533 119.698 121.223 0.014 0.000 2.046 353 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 353 L C 2.731 179.606 176.870 0.008 0.000 1.077 353 L CA 1.718 56.582 54.840 0.039 0.000 0.747 353 L CB -0.540 41.406 42.059 -0.190 0.000 0.896 353 L HN 0.419 nan 8.230 nan 0.000 0.432 354 M N -1.258 118.359 119.600 0.028 0.000 2.486 354 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 354 M C 0.856 177.137 176.300 -0.033 0.000 1.125 354 M CA 0.933 56.237 55.300 0.007 0.000 1.144 354 M CB 0.118 32.764 32.600 0.077 0.000 1.353 354 M HN 0.110 nan 8.290 nan 0.000 0.466 355 D N -0.245 120.119 120.400 -0.060 0.000 2.449 355 D HA 0.275 4.915 4.640 -0.000 0.000 0.210 355 D C 0.892 177.144 176.300 -0.081 0.000 1.094 355 D CA 0.687 54.646 54.000 -0.069 0.000 0.846 355 D CB 0.675 41.430 40.800 -0.075 0.000 1.003 355 D HN 0.328 nan 8.370 nan 0.000 0.504 356 G N 1.286 110.028 108.800 -0.097 0.000 2.829 356 G HA2 0.006 3.966 3.960 -0.000 0.000 0.628 356 G HA3 0.006 3.966 3.960 -0.000 0.000 0.628 356 G C 0.129 174.969 174.900 -0.101 0.000 1.412 356 G CA -0.542 44.489 45.100 -0.115 0.000 0.864 356 G HN 0.475 nan 8.290 nan 0.000 0.544 357 A N 0.113 122.874 122.820 -0.099 0.000 2.561 357 A HA 0.517 4.837 4.320 -0.000 0.000 0.251 357 A C 1.853 179.407 177.584 -0.050 0.000 1.062 357 A CA 1.488 53.480 52.037 -0.074 0.000 0.761 357 A CB -0.043 18.912 19.000 -0.076 0.000 0.986 357 A HN 2.407 nan 8.150 nan 0.000 0.510 358 S N 1.812 117.497 115.700 -0.025 0.000 2.453 358 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 358 S C 1.303 175.902 174.600 -0.002 0.000 1.005 358 S CA 0.958 59.153 58.200 -0.007 0.000 0.949 358 S CB -0.094 63.118 63.200 0.019 0.000 0.774 358 S HN 0.877 nan 8.310 nan 0.000 0.510 359 Q N 1.030 120.829 119.800 -0.002 0.000 2.247 359 Q HA 0.372 4.712 4.340 -0.000 0.000 0.205 359 Q C 0.062 176.054 176.000 -0.014 0.000 0.896 359 Q CA -0.066 55.737 55.803 0.000 0.000 0.950 359 Q CB -0.378 28.367 28.738 0.010 0.000 1.054 359 Q HN 0.523 nan 8.270 nan 0.000 0.482 360 L N 0.738 121.945 121.223 -0.027 0.000 2.319 360 L HA 0.608 4.948 4.340 -0.000 0.000 0.267 360 L C -0.151 176.699 176.870 -0.034 0.000 1.011 360 L CA -1.026 53.792 54.840 -0.038 0.000 0.818 360 L CB 1.877 43.901 42.059 -0.059 0.000 1.316 360 L HN 0.042 nan 8.230 nan 0.000 0.432 361 M N 0.425 120.004 119.600 -0.035 0.000 2.528 361 M HA 0.412 4.892 4.480 -0.000 0.000 0.321 361 M C 0.766 177.045 176.300 -0.034 0.000 1.153 361 M CA -0.316 54.966 55.300 -0.030 0.000 0.951 361 M CB 1.254 33.840 32.600 -0.023 0.000 1.705 361 M HN 0.820 nan 8.290 nan 0.000 0.451 362 G N 2.023 110.805 108.800 -0.030 0.000 2.684 362 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.342 362 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.342 362 G C 0.879 175.756 174.900 -0.039 0.000 1.316 362 G CA 1.179 46.261 45.100 -0.030 0.000 0.994 362 G HN 0.873 nan 8.290 nan 0.000 0.541 363 E N 0.117 120.295 120.200 -0.038 0.000 2.086 363 E HA -0.244 4.106 4.350 -0.000 0.000 0.200 363 E C 2.450 179.013 176.600 -0.062 0.000 1.012 363 E CA 1.637 58.010 56.400 -0.044 0.000 0.812 363 E CB -0.206 29.471 29.700 -0.038 0.000 0.743 363 E HN 0.497 nan 8.360 nan 0.000 0.453 364 N N 0.243 118.903 118.700 -0.066 0.000 2.205 364 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 364 N C 1.821 177.275 175.510 -0.093 0.000 1.015 364 N CA 1.009 54.007 53.050 -0.086 0.000 0.862 364 N CB -0.350 38.091 38.487 -0.077 0.000 0.986 364 N HN 0.236 nan 8.380 nan 0.000 0.429 365 R N 0.751 121.205 120.500 -0.076 0.000 2.080 365 R HA -0.043 4.297 4.340 -0.000 0.000 0.222 365 R C 2.048 178.295 176.300 -0.088 0.000 1.107 365 R CA 1.617 57.669 56.100 -0.079 0.000 0.980 365 R CB -0.270 29.994 30.300 -0.060 0.000 0.879 365 R HN 0.312 nan 8.270 nan 0.000 0.439 366 T N -0.292 114.217 114.554 -0.075 0.000 2.915 366 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 366 T C 1.922 176.567 174.700 -0.091 0.000 1.071 366 T CA 1.378 63.433 62.100 -0.074 0.000 1.132 366 T CB -0.338 68.498 68.868 -0.054 0.000 0.878 366 T HN 0.470 nan 8.240 nan 0.000 0.479 367 M N 1.814 121.355 119.600 -0.097 0.000 2.659 367 M HA 0.166 4.646 4.480 -0.000 0.000 0.243 367 M C 1.645 177.857 176.300 -0.146 0.000 1.111 367 M CA 1.261 56.497 55.300 -0.107 0.000 1.070 367 M CB -0.675 31.857 32.600 -0.112 0.000 1.525 367 M HN 0.287 nan 8.290 nan 0.000 0.517 368 T N -2.031 112.421 114.554 -0.170 0.000 3.054 368 T HA 0.404 4.754 4.350 -0.000 0.000 0.255 368 T C 0.560 175.050 174.700 -0.351 0.000 1.035 368 T CA -0.477 61.482 62.100 -0.235 0.000 0.941 368 T CB -0.255 68.501 68.868 -0.187 0.000 1.026 368 T HN 0.390 nan 8.240 nan 0.000 0.533 369 I N 2.440 122.861 120.570 -0.248 0.000 2.648 369 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 369 I C 1.573 177.515 176.117 -0.291 0.000 1.153 369 I CA -0.281 60.891 61.300 -0.213 0.000 1.426 369 I CB 0.655 38.584 38.000 -0.119 0.000 1.381 369 I HN 0.270 nan 8.210 nan 0.000 0.571 370 H N 3.171 122.217 119.070 -0.039 0.000 2.516 370 H HA 0.057 4.613 4.556 -0.000 0.000 0.284 370 H C 0.613 175.861 175.328 -0.133 0.000 0.999 370 H CA 0.042 56.061 56.048 -0.048 0.000 1.303 370 H CB 0.056 29.801 29.762 -0.028 0.000 1.452 370 H HN 0.525 nan 8.280 nan 0.000 0.530 371 N N 0.859 119.531 118.700 -0.047 0.000 2.301 371 N HA -0.043 4.697 4.740 -0.000 0.000 0.267 371 N C 1.269 176.706 175.510 -0.120 0.000 1.304 371 N CA 1.489 54.470 53.050 -0.114 0.000 0.851 371 N CB 0.187 38.622 38.487 -0.087 0.000 1.070 371 N HN 0.606 nan 8.380 nan 0.000 0.483 372 G N 2.664 111.368 108.800 -0.160 0.000 2.234 372 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.235 372 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.235 372 G C 0.174 174.904 174.900 -0.284 0.000 0.997 372 G CA 0.214 45.201 45.100 -0.189 0.000 0.623 372 G HN 0.540 nan 8.290 nan 0.000 0.514 373 M N 0.544 120.035 119.600 -0.183 0.000 2.232 373 M HA 0.584 5.064 4.480 -0.000 0.000 0.321 373 M C 0.621 176.917 176.300 -0.006 0.000 1.101 373 M CA -0.587 54.640 55.300 -0.122 0.000 1.181 373 M CB -0.377 32.274 32.600 0.086 0.000 1.432 373 M HN 0.032 nan 8.290 nan 0.000 0.457 374 F N 0.473 120.603 119.950 0.300 0.000 2.380 374 F HA 0.414 4.941 4.527 -0.000 0.000 0.321 374 F C 0.091 176.146 175.800 0.425 0.000 1.103 374 F CA -0.711 57.522 58.000 0.389 0.000 1.067 374 F CB 0.346 39.511 39.000 0.275 0.000 1.265 374 F HN 0.314 nan 8.300 nan 0.000 0.517 375 F N 0.886 121.137 119.950 0.500 0.000 2.410 375 F HA 0.480 5.007 4.527 -0.000 0.000 0.348 375 F C -0.024 175.973 175.800 0.328 0.000 1.106 375 F CA -0.019 58.029 58.000 0.079 0.000 1.163 375 F CB 0.551 39.486 39.000 -0.108 0.000 1.129 375 F HN 0.260 nan 8.300 nan 0.000 0.516 376 S N 2.521 118.216 115.700 -0.009 0.000 2.542 376 S HA 0.715 5.185 4.470 -0.000 0.000 0.293 376 S C -0.627 174.060 174.600 0.146 0.000 1.089 376 S CA -0.756 57.607 58.200 0.272 0.000 0.961 376 S CB 1.898 65.265 63.200 0.279 0.000 1.062 376 S HN 0.745 nan 8.310 nan 0.000 0.483 377 T N -0.753 114.000 114.554 0.331 0.000 2.901 377 T HA 0.448 4.798 4.350 -0.000 0.000 0.293 377 T C 0.718 175.550 174.700 0.220 0.000 1.084 377 T CA -0.868 61.375 62.100 0.238 0.000 1.008 377 T CB 0.514 69.568 68.868 0.311 0.000 1.170 377 T HN 0.637 nan 8.240 nan 0.000 0.509 378 Y N 0.845 121.256 120.300 0.185 0.000 2.384 378 Y HA -0.032 4.518 4.550 -0.000 0.000 0.289 378 Y C 1.389 177.356 175.900 0.112 0.000 1.152 378 Y CA 1.534 59.711 58.100 0.129 0.000 1.258 378 Y CB -0.723 37.809 38.460 0.119 0.000 0.979 378 Y HN 0.672 nan 8.280 nan 0.000 0.549 379 D N -0.086 120.227 120.400 -0.145 0.000 2.368 379 D HA 0.117 4.757 4.640 -0.000 0.000 0.218 379 D C -0.045 176.247 176.300 -0.014 0.000 1.112 379 D CA -0.142 53.817 54.000 -0.069 0.000 0.834 379 D CB -0.024 40.651 40.800 -0.207 0.000 0.953 379 D HN 0.310 nan 8.370 nan 0.000 0.505 380 R N 1.040 121.569 120.500 0.048 0.000 2.921 380 R HA 0.183 4.523 4.340 -0.000 0.000 0.269 380 R C -1.943 174.396 176.300 0.064 0.000 1.696 380 R CA -0.445 55.647 56.100 -0.014 0.000 1.161 380 R CB 0.312 30.552 30.300 -0.101 0.000 1.337 380 R HN -0.171 nan 8.270 nan 0.000 0.496 381 D N 1.632 122.048 120.400 0.026 0.000 2.336 381 D HA 0.182 4.822 4.640 -0.000 0.000 0.249 381 D C -0.415 175.921 176.300 0.061 0.000 1.213 381 D CA 0.180 54.218 54.000 0.062 0.000 0.870 381 D CB 0.771 41.584 40.800 0.021 0.000 1.076 381 D HN 0.424 nan 8.370 nan 0.000 0.483 382 N N 3.220 122.010 118.700 0.150 0.000 2.377 382 N HA 0.073 4.813 4.740 -0.000 0.000 0.259 382 N C -0.697 174.993 175.510 0.300 0.000 1.332 382 N CA -0.349 52.815 53.050 0.189 0.000 0.877 382 N CB 0.413 39.032 38.487 0.221 0.000 1.299 382 N HN 0.564 nan 8.380 nan 0.000 0.501 383 D N -1.001 119.554 120.400 0.257 0.000 2.376 383 D HA 0.200 4.840 4.640 -0.000 0.000 0.268 383 D C 1.364 177.822 176.300 0.263 0.000 1.252 383 D CA -0.321 53.853 54.000 0.290 0.000 1.041 383 D CB 0.164 41.145 40.800 0.302 0.000 1.109 383 D HN -0.040 nan 8.370 nan 0.000 0.552 384 G N -2.257 106.693 108.800 0.249 0.000 3.502 384 G HA2 0.081 4.041 3.960 -0.000 0.000 0.267 384 G HA3 0.081 4.041 3.960 -0.000 0.000 0.267 384 G C -0.970 174.080 174.900 0.250 0.000 1.090 384 G CA -0.583 44.636 45.100 0.199 0.000 0.795 384 G HN 0.358 nan 8.290 nan 0.000 0.535 385 W N 1.695 123.025 121.300 0.050 0.000 2.314 385 W HA 0.609 5.269 4.660 -0.000 0.000 0.310 385 W C -0.842 175.691 176.519 0.023 0.000 1.075 385 W CA -2.059 55.300 57.345 0.024 0.000 1.253 385 W CB 0.641 30.107 29.460 0.011 0.000 1.238 385 W HN -0.202 nan 8.180 nan 0.000 0.440 386 L N 8.189 129.558 121.223 0.242 0.000 2.288 386 L HA 0.300 4.639 4.340 -0.000 0.000 0.283 386 L C 0.780 177.591 176.870 -0.098 0.000 1.072 386 L CA -0.194 54.670 54.840 0.040 0.000 0.862 386 L CB -0.106 41.998 42.059 0.074 0.000 1.245 386 L HN 0.428 nan 8.230 nan 0.000 0.432 387 T N -2.248 112.136 114.554 -0.283 0.000 2.888 387 T HA 0.433 4.783 4.350 -0.000 0.000 0.288 387 T C 0.704 175.275 174.700 -0.215 0.000 1.063 387 T CA -0.139 61.763 62.100 -0.330 0.000 1.010 387 T CB 1.983 70.445 68.868 -0.677 0.000 1.214 387 T HN 0.370 nan 8.240 nan 0.000 0.533 388 S N -1.464 114.133 115.700 -0.173 0.000 2.559 388 S HA 0.198 4.668 4.470 -0.000 0.000 0.226 388 S C 0.193 174.718 174.600 -0.126 0.000 1.030 388 S CA -0.234 57.894 58.200 -0.119 0.000 0.956 388 S CB -0.113 63.041 63.200 -0.076 0.000 0.900 388 S HN 0.765 nan 8.310 nan 0.000 0.510 389 D N 4.087 124.388 120.400 -0.166 0.000 2.365 389 D HA 0.260 4.900 4.640 -0.000 0.000 0.237 389 D C -1.441 174.750 176.300 -0.181 0.000 1.190 389 D CA -2.070 51.840 54.000 -0.149 0.000 0.867 389 D CB 1.634 42.347 40.800 -0.145 0.000 1.050 389 D HN 0.069 nan 8.370 nan 0.000 0.491 390 P HA -0.167 nan 4.420 nan 0.000 0.221 390 P C 0.936 178.161 177.300 -0.124 0.000 1.141 390 P CA 0.802 63.835 63.100 -0.112 0.000 0.794 390 P CB 0.381 32.043 31.700 -0.064 0.000 0.764 391 R N -0.365 120.054 120.500 -0.135 0.000 2.200 391 R HA 0.060 4.400 4.340 -0.000 0.000 0.208 391 R C 0.825 177.003 176.300 -0.203 0.000 1.033 391 R CA 0.458 56.474 56.100 -0.140 0.000 1.000 391 R CB -0.031 30.209 30.300 -0.099 0.000 0.906 391 R HN 0.079 nan 8.270 nan 0.000 0.462 392 K N 2.686 122.891 120.400 -0.325 0.000 2.480 392 K HA 0.116 4.436 4.320 -0.000 0.000 0.241 392 K C -0.386 175.704 176.600 -0.850 0.000 1.261 392 K CA 0.364 56.260 56.287 -0.652 0.000 1.193 392 K CB 0.119 32.054 32.500 -0.942 0.000 1.598 392 K HN 0.279 nan 8.250 nan 0.000 0.278 393 Q N -0.287 119.346 119.800 -0.278 0.000 2.337 393 Q HA 0.191 4.530 4.340 -0.000 0.000 0.270 393 Q C 0.551 176.620 176.000 0.115 0.000 1.043 393 Q CA -0.590 55.171 55.803 -0.070 0.000 0.794 393 Q CB 1.736 30.442 28.738 -0.053 0.000 1.281 393 Q HN 0.246 nan 8.270 nan 0.000 0.446 394 c N 0.724 119.443 118.600 0.198 0.000 2.376 394 c HA -0.210 4.359 4.570 -0.000 0.000 0.275 394 c C 2.817 176.580 174.090 -0.544 0.000 1.200 394 c CA 1.947 58.193 56.329 -0.140 0.000 1.756 394 c CB -0.576 41.803 42.510 -0.219 0.000 2.050 394 c HN 1.013 nan 8.230 nan 0.000 0.460 395 S N -0.115 115.341 115.700 -0.407 0.000 2.399 395 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 395 S C 1.965 176.608 174.600 0.072 0.000 1.022 395 S CA 1.905 60.037 58.200 -0.114 0.000 0.983 395 S CB -0.374 62.963 63.200 0.228 0.000 0.803 395 S HN 0.710 nan 8.310 nan 0.000 0.480 396 K N 0.171 120.606 120.400 0.059 0.000 2.116 396 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 396 K C 2.038 178.639 176.600 0.003 0.000 1.052 396 K CA 1.295 57.620 56.287 0.064 0.000 0.952 396 K CB -0.060 32.451 32.500 0.018 0.000 0.729 396 K HN 0.492 nan 8.250 nan 0.000 0.446 397 E N 0.228 120.416 120.200 -0.021 0.000 2.042 397 E HA -0.090 4.260 4.350 -0.000 0.000 0.189 397 E C 1.061 177.775 176.600 0.190 0.000 0.974 397 E CA 0.790 57.216 56.400 0.044 0.000 0.806 397 E CB 0.119 29.862 29.700 0.071 0.000 0.769 397 E HN 0.261 nan 8.360 nan 0.000 0.451 398 D N -0.127 120.323 120.400 0.083 0.000 2.352 398 D HA 0.024 4.664 4.640 -0.000 0.000 0.232 398 D C 0.896 177.325 176.300 0.215 0.000 1.055 398 D CA 0.744 54.838 54.000 0.157 0.000 0.891 398 D CB 0.191 41.079 40.800 0.146 0.000 0.897 398 D HN 0.336 nan 8.370 nan 0.000 0.529 399 G N -0.095 108.828 108.800 0.205 0.000 2.203 399 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.263 399 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.263 399 G C 0.637 175.704 174.900 0.279 0.000 1.012 399 G CA 0.392 45.626 45.100 0.223 0.000 0.749 399 G HN 0.708 nan 8.290 nan 0.000 0.512 400 G N -1.977 107.035 108.800 0.354 0.000 2.687 400 G HA2 0.767 4.727 3.960 -0.000 0.000 0.291 400 G HA3 0.767 4.727 3.960 -0.000 0.000 0.291 400 G C -0.039 174.989 174.900 0.212 0.000 1.420 400 G CA 0.029 45.332 45.100 0.339 0.000 0.796 400 G HN 1.310 nan 8.290 nan 0.000 0.485 401 G N -0.748 107.929 108.800 -0.206 0.000 2.325 401 G HA2 0.539 4.499 3.960 -0.000 0.000 0.298 401 G HA3 0.539 4.499 3.960 -0.000 0.000 0.298 401 G C -0.772 173.451 174.900 -1.129 0.000 1.134 401 G CA -0.356 44.144 45.100 -1.001 0.000 0.876 401 G HN 0.661 nan 8.290 nan 0.000 0.452 402 W N 3.130 123.350 121.300 -1.801 0.000 2.982 402 W HA 0.253 4.913 4.660 -0.000 0.000 0.344 402 W C -1.284 174.382 176.519 -1.423 0.000 1.215 402 W CA -1.276 55.022 57.345 -1.746 0.000 1.182 402 W CB 1.063 29.617 29.460 -1.509 0.000 1.437 402 W HN 0.443 nan 8.180 nan 0.000 0.570 403 W N 4.405 124.752 121.300 -1.588 0.000 1.395 403 W HA 0.115 4.775 4.660 -0.000 0.000 0.451 403 W C -0.534 175.803 176.519 -0.303 0.000 0.619 403 W CA -0.182 56.688 57.345 -0.793 0.000 2.212 403 W CB -1.124 27.886 29.460 -0.750 0.000 1.537 403 W HN 0.071 nan 8.180 nan 0.000 0.275 404 Y N 1.610 121.991 120.300 0.136 0.000 2.480 404 Y HA -0.108 4.442 4.550 -0.000 0.000 0.338 404 Y C 1.418 177.456 175.900 0.230 0.000 1.220 404 Y CA 1.045 59.347 58.100 0.337 0.000 1.430 404 Y CB 0.419 39.038 38.460 0.266 0.000 1.311 404 Y HN 0.171 nan 8.280 nan 0.000 0.575 405 N N 1.518 120.430 118.700 0.353 0.000 2.994 405 N HA 0.154 4.893 4.740 -0.000 0.000 0.216 405 N C -0.392 175.194 175.510 0.126 0.000 1.166 405 N CA 0.301 53.439 53.050 0.147 0.000 1.155 405 N CB 0.525 38.990 38.487 -0.037 0.000 1.489 405 N HN 0.666 nan 8.380 nan 0.000 0.556 406 R N 0.303 120.803 120.500 0.000 0.000 2.672 406 R HA 0.326 4.666 4.340 -0.000 0.000 0.228 406 R C -0.749 175.385 176.300 -0.276 0.000 1.501 406 R CA -0.205 55.809 56.100 -0.143 0.000 1.514 406 R CB -0.622 29.587 30.300 -0.151 0.000 1.489 406 R HN 0.392 nan 8.270 nan 0.000 0.747 407 c N -0.008 118.454 118.600 -0.230 0.000 2.478 407 c HA 0.361 4.931 4.570 -0.000 0.000 0.397 407 c C 0.379 174.631 174.090 0.269 0.000 1.360 407 c CA 0.231 56.553 56.329 -0.012 0.000 2.191 407 c CB 0.216 42.678 42.510 -0.081 0.000 2.654 407 c HN 0.781 nan 8.230 nan 0.000 0.548 408 H N -2.504 116.638 119.070 0.120 0.000 2.987 408 H HA 0.491 5.047 4.556 -0.000 0.000 0.316 408 H C -0.334 175.039 175.328 0.075 0.000 1.380 408 H CA 0.203 56.388 56.048 0.227 0.000 1.160 408 H CB 1.188 31.263 29.762 0.522 0.000 1.865 408 H HN -0.080 nan 8.280 nan 0.000 0.521 409 A N 1.077 124.161 122.820 0.441 0.000 2.138 409 A HA 0.653 4.973 4.320 -0.000 0.000 0.203 409 A C 0.599 178.280 177.584 0.163 0.000 1.286 409 A CA 0.643 52.778 52.037 0.163 0.000 0.929 409 A CB 0.233 19.206 19.000 -0.044 0.000 0.975 409 A HN 0.952 nan 8.150 nan 0.000 0.480 410 A N 0.047 122.989 122.820 0.203 0.000 2.371 410 A HA 0.658 4.978 4.320 -0.000 0.000 0.311 410 A C -0.843 176.361 177.584 -0.633 0.000 1.068 410 A CA -0.510 51.349 52.037 -0.297 0.000 0.744 410 A CB 0.707 19.331 19.000 -0.627 0.000 1.239 410 A HN 0.098 nan 8.150 nan 0.000 0.435 411 N N 2.409 120.638 118.700 -0.786 0.000 2.723 411 N HA 0.349 5.089 4.740 -0.000 0.000 0.290 411 N C -2.403 172.644 175.510 -0.771 0.000 1.882 411 N CA -1.802 50.624 53.050 -1.041 0.000 0.851 411 N CB 1.048 38.957 38.487 -0.963 0.000 1.234 411 N HN 0.200 nan 8.380 nan 0.000 0.491 412 P HA -0.082 nan 4.420 nan 0.000 0.217 412 P C 0.150 177.190 177.300 -0.433 0.000 1.148 412 P CA 1.194 63.978 63.100 -0.525 0.000 0.828 412 P CB 0.258 31.669 31.700 -0.481 0.000 0.783 413 N N -0.923 117.477 118.700 -0.501 0.000 2.295 413 N HA 0.113 4.853 4.740 -0.000 0.000 0.221 413 N C 1.010 176.449 175.510 -0.118 0.000 1.129 413 N CA 0.173 53.068 53.050 -0.258 0.000 0.836 413 N CB -0.153 38.366 38.487 0.053 0.000 1.040 413 N HN 0.086 nan 8.380 nan 0.000 0.494 414 G N 0.140 108.837 108.800 -0.171 0.000 2.570 414 G HA2 0.122 4.082 3.960 -0.000 0.000 0.276 414 G HA3 0.122 4.082 3.960 -0.000 0.000 0.276 414 G C 0.313 175.232 174.900 0.033 0.000 1.346 414 G CA -0.498 44.583 45.100 -0.033 0.000 1.034 414 G HN 0.105 nan 8.290 nan 0.000 0.512 415 R N -0.810 119.727 120.500 0.061 0.000 2.389 415 R HA 0.043 4.383 4.340 -0.000 0.000 0.295 415 R C -1.064 175.254 176.300 0.030 0.000 1.075 415 R CA -0.327 55.784 56.100 0.018 0.000 1.005 415 R CB 0.804 31.027 30.300 -0.127 0.000 0.987 415 R HN 0.504 nan 8.270 nan 0.000 0.452 416 Y N 3.718 123.989 120.300 -0.049 0.000 2.616 416 Y HA 0.052 4.602 4.550 -0.000 0.000 0.350 416 Y C -0.679 175.241 175.900 0.034 0.000 1.119 416 Y CA -0.156 57.971 58.100 0.044 0.000 1.467 416 Y CB -0.175 38.350 38.460 0.110 0.000 1.287 416 Y HN 0.369 nan 8.280 nan 0.000 0.504 417 Y N 4.437 124.600 120.300 -0.227 0.000 2.336 417 Y HA 0.035 4.585 4.550 -0.000 0.000 0.335 417 Y C 0.272 176.004 175.900 -0.281 0.000 1.046 417 Y CA -0.606 57.373 58.100 -0.201 0.000 1.198 417 Y CB 0.394 38.660 38.460 -0.323 0.000 1.182 417 Y HN 0.571 nan 8.280 nan 0.000 0.502 418 W N 3.998 125.200 121.300 -0.164 0.000 2.216 418 W HA 0.345 5.004 4.660 -0.000 0.000 0.326 418 W C 0.762 176.780 176.519 -0.835 0.000 1.319 418 W CA 1.109 58.215 57.345 -0.397 0.000 1.213 418 W CB 0.984 30.369 29.460 -0.124 0.000 1.171 418 W HN 0.835 nan 8.180 nan 0.000 0.557 419 G N 2.682 110.162 108.800 -2.200 0.000 2.213 419 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.236 419 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.236 419 G C 0.957 174.853 174.900 -1.673 0.000 0.991 419 G CA 0.685 44.837 45.100 -1.581 0.000 0.629 419 G HN 1.786 nan 8.290 nan 0.000 0.517 420 G N -0.691 107.079 108.800 -1.717 0.000 3.909 420 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 420 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 420 G C 0.377 174.742 174.900 -0.892 0.000 1.404 420 G CA 0.977 45.326 45.100 -1.252 0.000 0.905 420 G HN 1.275 nan 8.290 nan 0.000 0.589 421 Q N 1.369 120.790 119.800 -0.633 0.000 2.313 421 Q HA 0.555 4.895 4.340 -0.000 0.000 0.266 421 Q C -0.191 175.747 176.000 -0.104 0.000 0.989 421 Q CA 0.335 55.969 55.803 -0.281 0.000 0.890 421 Q CB 1.074 29.704 28.738 -0.180 0.000 1.200 421 Q HN 0.904 nan 8.270 nan 0.000 0.396 422 Y N -1.759 118.395 120.300 -0.243 0.000 2.655 422 Y HA 0.742 5.292 4.550 -0.000 0.000 0.336 422 Y C -0.814 175.025 175.900 -0.102 0.000 1.154 422 Y CA -1.230 56.707 58.100 -0.272 0.000 1.055 422 Y CB 1.018 39.022 38.460 -0.759 0.000 1.295 422 Y HN 0.480 nan 8.280 nan 0.000 0.465 423 T N -1.949 112.482 114.554 -0.206 0.000 2.896 423 T HA 0.233 4.582 4.350 -0.000 0.000 0.297 423 T C 0.428 174.894 174.700 -0.388 0.000 1.108 423 T CA -0.505 61.295 62.100 -0.500 0.000 1.004 423 T CB 1.126 69.664 68.868 -0.551 0.000 1.159 423 T HN 1.253 nan 8.240 nan 0.000 0.499 424 W N 2.032 122.901 121.300 -0.719 0.000 2.331 424 W HA -0.150 4.510 4.660 -0.000 0.000 0.291 424 W C 0.457 176.959 176.519 -0.029 0.000 1.214 424 W CA 1.818 59.015 57.345 -0.246 0.000 1.228 424 W CB -1.081 28.161 29.460 -0.364 0.000 1.135 424 W HN 0.794 nan 8.180 nan 0.000 0.537 425 D N 0.307 119.967 120.400 -1.233 0.000 2.363 425 D HA -0.085 4.555 4.640 -0.000 0.000 0.226 425 D C 1.823 177.904 176.300 -0.364 0.000 1.020 425 D CA 0.600 53.989 54.000 -1.017 0.000 0.892 425 D CB -0.597 39.390 40.800 -1.356 0.000 0.900 425 D HN 0.313 nan 8.370 nan 0.000 0.531 426 M N 0.127 119.635 119.600 -0.154 0.000 2.653 426 M HA 0.210 4.690 4.480 -0.000 0.000 0.259 426 M C 1.001 177.433 176.300 0.221 0.000 1.244 426 M CA -0.065 55.269 55.300 0.057 0.000 1.163 426 M CB 0.589 33.281 32.600 0.152 0.000 1.309 426 M HN -0.068 nan 8.290 nan 0.000 0.509 427 A N 1.600 124.613 122.820 0.323 0.000 2.488 427 A HA 0.037 4.357 4.320 -0.000 0.000 0.249 427 A C 1.238 178.948 177.584 0.209 0.000 1.083 427 A CA 0.048 52.325 52.037 0.399 0.000 0.768 427 A CB 0.180 19.510 19.000 0.549 0.000 1.017 427 A HN 0.466 nan 8.150 nan 0.000 0.496 428 K N 1.136 121.589 120.400 0.088 0.000 2.107 428 K HA -0.224 4.096 4.320 -0.000 0.000 0.211 428 K C 0.369 176.816 176.600 -0.255 0.000 1.049 428 K CA 2.158 58.356 56.287 -0.149 0.000 0.927 428 K CB -0.169 32.148 32.500 -0.306 0.000 0.714 428 K HN 0.873 nan 8.250 nan 0.000 0.452 429 H N -1.762 117.421 119.070 0.189 0.000 2.567 429 H HA 0.190 4.746 4.556 -0.000 0.000 0.267 429 H C 0.562 176.039 175.328 0.248 0.000 1.148 429 H CA 0.409 56.568 56.048 0.186 0.000 1.031 429 H CB 1.012 30.868 29.762 0.157 0.000 1.691 429 H HN 0.503 nan 8.280 nan 0.000 0.588 430 G N 2.483 111.515 108.800 0.387 0.000 2.225 430 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.267 430 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.267 430 G C 0.583 175.803 174.900 0.534 0.000 1.024 430 G CA 0.962 46.359 45.100 0.494 0.000 0.784 430 G HN 0.591 nan 8.290 nan 0.000 0.507 431 T N -2.586 112.267 114.554 0.499 0.000 2.940 431 T HA 0.575 4.925 4.350 -0.000 0.000 0.288 431 T C -0.078 174.837 174.700 0.358 0.000 1.045 431 T CA -0.078 62.268 62.100 0.411 0.000 1.018 431 T CB 1.971 70.989 68.868 0.251 0.000 1.151 431 T HN 0.303 nan 8.240 nan 0.000 0.529 432 D N 1.269 121.639 120.400 -0.050 0.000 2.545 432 D HA 0.086 4.726 4.640 -0.000 0.000 0.227 432 D C 0.005 176.415 176.300 0.183 0.000 1.150 432 D CA -0.449 53.369 54.000 -0.304 0.000 1.046 432 D CB -0.027 40.257 40.800 -0.860 0.000 1.098 432 D HN 0.714 nan 8.370 nan 0.000 0.502 433 D N 0.404 120.983 120.400 0.298 0.000 2.427 433 D HA 0.146 4.786 4.640 -0.000 0.000 0.224 433 D C 0.807 177.204 176.300 0.161 0.000 1.157 433 D CA -0.648 53.503 54.000 0.251 0.000 0.828 433 D CB -0.012 40.956 40.800 0.280 0.000 0.974 433 D HN 0.288 nan 8.370 nan 0.000 0.498 434 G N -0.409 108.406 108.800 0.026 0.000 2.535 434 G HA2 0.387 4.347 3.960 -0.000 0.000 0.303 434 G HA3 0.387 4.347 3.960 -0.000 0.000 0.303 434 G C -0.231 174.653 174.900 -0.026 0.000 1.237 434 G CA -0.765 44.291 45.100 -0.074 0.000 0.986 434 G HN 0.079 nan 8.290 nan 0.000 0.494 435 V N 0.873 120.784 119.914 -0.007 0.000 2.359 435 V HA 0.166 4.286 4.120 -0.000 0.000 0.248 435 V C 0.156 176.283 176.094 0.056 0.000 1.091 435 V CA 0.052 62.340 62.300 -0.019 0.000 1.103 435 V CB -0.261 31.577 31.823 0.025 0.000 1.176 435 V HN 0.331 nan 8.190 nan 0.000 0.488 436 V N 4.288 124.206 119.914 0.007 0.000 2.815 436 V HA 0.536 4.656 4.120 -0.000 0.000 0.314 436 V C -0.517 175.690 176.094 0.188 0.000 1.064 436 V CA -0.764 61.608 62.300 0.121 0.000 0.952 436 V CB 2.767 34.651 31.823 0.102 0.000 1.020 436 V HN 0.894 nan 8.190 nan 0.000 0.439 437 W N 5.328 126.683 121.300 0.092 0.000 2.451 437 W HA 0.308 4.968 4.660 -0.000 0.000 0.285 437 W C 0.405 177.024 176.519 0.167 0.000 1.024 437 W CA -0.604 56.816 57.345 0.125 0.000 1.421 437 W CB 1.598 31.153 29.460 0.158 0.000 1.319 437 W HN 0.651 nan 8.180 nan 0.000 0.366 438 M N 1.657 121.308 119.600 0.085 0.000 2.089 438 M HA -0.319 4.161 4.480 -0.000 0.000 0.257 438 M C 1.603 177.980 176.300 0.128 0.000 1.071 438 M CA 2.006 57.352 55.300 0.076 0.000 1.096 438 M CB -0.431 32.169 32.600 -0.000 0.000 1.330 438 M HN 0.287 nan 8.290 nan 0.000 0.403 439 N N -1.249 117.507 118.700 0.094 0.000 2.588 439 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 439 N C 1.133 176.888 175.510 0.408 0.000 1.094 439 N CA 1.108 54.280 53.050 0.203 0.000 0.921 439 N CB 0.017 38.597 38.487 0.156 0.000 0.959 439 N HN 0.527 nan 8.380 nan 0.000 0.448 440 W N 0.571 122.017 121.300 0.244 0.000 3.772 440 W HA 0.247 4.907 4.660 -0.000 0.000 0.224 440 W C 1.040 177.593 176.519 0.056 0.000 1.009 440 W CA 0.531 57.969 57.345 0.156 0.000 1.889 440 W CB 0.276 29.833 29.460 0.163 0.000 0.909 440 W HN -0.343 nan 8.180 nan 0.000 0.794 441 K N 0.727 121.146 120.400 0.032 0.000 2.413 441 K HA 0.407 4.727 4.320 -0.000 0.000 0.204 441 K C 0.551 177.142 176.600 -0.015 0.000 1.041 441 K CA 0.677 56.825 56.287 -0.231 0.000 1.082 441 K CB 0.879 33.078 32.500 -0.501 0.000 0.871 441 K HN 0.226 nan 8.250 nan 0.000 0.535 442 G N 1.072 109.907 108.800 0.058 0.000 2.725 442 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 442 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 442 G C 0.589 175.488 174.900 -0.002 0.000 1.357 442 G CA -0.044 45.080 45.100 0.040 0.000 0.866 442 G HN 0.059 nan 8.290 nan 0.000 0.548 443 S N -0.781 114.823 115.700 -0.161 0.000 2.414 443 S HA 0.037 4.507 4.470 -0.000 0.000 0.227 443 S C 1.108 175.251 174.600 -0.762 0.000 1.022 443 S CA 1.882 59.791 58.200 -0.484 0.000 0.958 443 S CB -0.109 62.607 63.200 -0.806 0.000 0.797 443 S HN 0.486 nan 8.310 nan 0.000 0.493 444 W N 0.987 122.216 121.300 -0.117 0.000 3.121 444 W HA 0.463 5.123 4.660 -0.000 0.000 0.441 444 W C -0.303 176.095 176.519 -0.201 0.000 0.878 444 W CA -0.690 56.353 57.345 -0.502 0.000 2.101 444 W CB -0.149 29.004 29.460 -0.511 0.000 1.067 444 W HN 0.113 nan 8.180 nan 0.000 0.834 445 Y N 0.754 121.142 120.300 0.148 0.000 2.386 445 Y HA 0.490 5.040 4.550 -0.000 0.000 0.334 445 Y C -0.457 175.598 175.900 0.259 0.000 1.002 445 Y CA -1.583 56.636 58.100 0.197 0.000 1.068 445 Y CB 1.740 40.230 38.460 0.050 0.000 1.203 445 Y HN -0.252 nan 8.280 nan 0.000 0.443 446 S N 7.502 123.252 115.700 0.083 0.000 2.438 446 S HA 0.491 4.961 4.470 -0.000 0.000 0.316 446 S C -0.322 174.436 174.600 0.263 0.000 1.084 446 S CA -0.877 57.392 58.200 0.115 0.000 1.107 446 S CB -0.064 63.090 63.200 -0.077 0.000 0.981 446 S HN 0.630 nan 8.310 nan 0.000 0.466 447 M N 3.715 123.503 119.600 0.313 0.000 2.247 447 M HA 0.069 4.549 4.480 -0.000 0.000 0.318 447 M C 1.536 177.791 176.300 -0.074 0.000 1.054 447 M CA 0.510 55.954 55.300 0.241 0.000 1.117 447 M CB -0.317 32.383 32.600 0.167 0.000 1.515 447 M HN 0.786 nan 8.290 nan 0.000 0.442 448 R N 1.098 121.279 120.500 -0.531 0.000 2.173 448 R HA 0.084 4.424 4.340 -0.000 0.000 0.208 448 R C -0.081 175.999 176.300 -0.367 0.000 1.035 448 R CA 1.021 56.439 56.100 -1.138 0.000 1.004 448 R CB 0.610 29.769 30.300 -1.902 0.000 0.917 448 R HN 0.589 nan 8.270 nan 0.000 0.462 449 K N 0.212 120.483 120.400 -0.215 0.000 2.469 449 K HA 0.376 4.696 4.320 -0.000 0.000 0.254 449 K C -1.636 174.917 176.600 -0.078 0.000 0.939 449 K CA -0.915 55.302 56.287 -0.116 0.000 0.812 449 K CB 2.267 34.676 32.500 -0.151 0.000 1.301 449 K HN -0.106 nan 8.250 nan 0.000 0.433 450 M N 1.314 120.864 119.600 -0.084 0.000 2.365 450 M HA 0.356 4.836 4.480 -0.000 0.000 0.288 450 M C -2.011 174.219 176.300 -0.118 0.000 1.152 450 M CA -0.085 55.154 55.300 -0.102 0.000 0.948 450 M CB 2.207 34.765 32.600 -0.070 0.000 1.729 450 M HN 0.634 nan 8.290 nan 0.000 0.487 451 S N 3.887 119.507 115.700 -0.134 0.000 2.565 451 S HA 0.901 5.371 4.470 -0.000 0.000 0.269 451 S C -1.308 173.224 174.600 -0.113 0.000 1.153 451 S CA -1.054 57.070 58.200 -0.127 0.000 0.835 451 S CB 1.649 64.757 63.200 -0.154 0.000 1.122 451 S HN 0.801 nan 8.310 nan 0.000 0.462 452 M N 1.611 121.161 119.600 -0.083 0.000 2.204 452 M HA 0.508 4.988 4.480 -0.000 0.000 0.293 452 M C -1.157 175.113 176.300 -0.050 0.000 0.994 452 M CA -0.377 54.888 55.300 -0.058 0.000 0.925 452 M CB 2.353 34.980 32.600 0.045 0.000 1.577 452 M HN 0.657 nan 8.290 nan 0.000 0.439 453 K N 3.677 124.047 120.400 -0.050 0.000 2.328 453 K HA 0.863 5.183 4.320 -0.000 0.000 0.246 453 K C -1.003 175.781 176.600 0.307 0.000 0.955 453 K CA -0.784 55.570 56.287 0.112 0.000 0.817 453 K CB 2.933 35.456 32.500 0.040 0.000 1.208 453 K HN 0.723 nan 8.250 nan 0.000 0.432 454 I N -2.133 118.709 120.570 0.455 0.000 3.042 454 I HA 0.701 4.871 4.170 -0.000 0.000 0.310 454 I C -1.079 175.241 176.117 0.338 0.000 1.117 454 I CA -1.024 60.544 61.300 0.447 0.000 1.003 454 I CB 2.430 40.622 38.000 0.321 0.000 1.228 454 I HN 0.574 nan 8.210 nan 0.000 0.443 455 R N 3.133 123.707 120.500 0.124 0.000 2.604 455 R HA 0.479 4.819 4.340 -0.000 0.000 0.261 455 R C -3.078 173.198 176.300 -0.041 0.000 1.080 455 R CA -1.401 54.615 56.100 -0.140 0.000 0.917 455 R CB 2.562 32.410 30.300 -0.753 0.000 1.252 455 R HN 0.412 nan 8.270 nan 0.000 0.456 456 P HA -0.033 nan 4.420 nan 0.000 0.264 456 P C -1.166 176.064 177.300 -0.117 0.000 1.183 456 P CA 0.192 63.224 63.100 -0.114 0.000 0.763 456 P CB 0.176 31.773 31.700 -0.173 0.000 0.807 457 F N 5.005 124.781 119.950 -0.289 0.000 2.404 457 F HA 0.445 4.972 4.527 -0.000 0.000 0.358 457 F C -0.630 174.977 175.800 -0.321 0.000 1.120 457 F CA -0.305 57.591 58.000 -0.172 0.000 1.144 457 F CB -0.138 38.831 39.000 -0.051 0.000 1.133 457 F HN 0.172 nan 8.300 nan 0.000 0.495 458 F N 0.000 119.538 119.950 -0.687 0.000 2.286 458 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 458 F CA 0.000 57.661 58.000 -0.564 0.000 1.383 458 F CB 0.000 38.809 39.000 -0.319 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574